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 00:41:24 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.305 0.768 0.537- 6 1.57 5 1.58 4 1.58 3 1.80 2 0.317 0.365 0.513- 10 1.57 8 1.57 7 1.61 11 1.67 3 0.390 0.609 0.531- 9 1.37 1 1.80 4 0.318 0.846 0.400- 1 1.58 5 0.385 0.845 0.649- 1 1.58 6 0.157 0.738 0.578- 1 1.57 7 0.214 0.457 0.595- 2 1.61 8 0.362 0.261 0.621- 2 1.57 9 0.517 0.642 0.491- 3 1.37 10 0.234 0.307 0.394- 2 1.57 11 0.443 0.423 0.420- 2 1.67 12 0.582 0.311 0.519- LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.305065210 0.768231580 0.536979210 0.317478840 0.365359070 0.512898340 0.389510020 0.609199850 0.530719910 0.317737420 0.846181470 0.400110140 0.384612020 0.845298890 0.649346300 0.156990340 0.738136000 0.577944600 0.214004940 0.457216360 0.594793330 0.362441310 0.261051540 0.621131680 0.516721510 0.642083160 0.491085650 0.234235820 0.306592540 0.393716050 0.443393200 0.422862180 0.419984580 0.582213100 0.310539160 0.518560970 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) 0.30506521 0.76823158 0.53697921 0.31747884 0.36535907 0.51289834 0.38951002 0.60919985 0.53071991 0.31773742 0.84618147 0.40011014 0.38461202 0.84529889 0.64934630 0.15699034 0.73813600 0.57794460 0.21400494 0.45721636 0.59479333 0.36244131 0.26105154 0.62113168 0.51672151 0.64208316 0.49108565 0.23423582 0.30659254 0.39371605 0.44339320 0.42286218 0.41998458 0.58221310 0.31053916 0.51856097 position of ions in cartesian coordinates (Angst): 3.05065210 7.68231580 5.36979210 3.17478840 3.65359070 5.12898340 3.89510020 6.09199850 5.30719910 3.17737420 8.46181470 4.00110140 3.84612020 8.45298890 6.49346300 1.56990340 7.38136000 5.77944600 2.14004940 4.57216360 5.94793330 3.62441310 2.61051540 6.21131680 5.16721510 6.42083160 4.91085650 2.34235820 3.06592540 3.93716050 4.43393200 4.22862180 4.19984580 5.82213100 3.10539160 5.18560970 -------------------------------------------------------------------------------------------------------- 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 241668. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1620. 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 2290 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 : 904 total energy-change (2. order) : 0.8046801E+03 (-0.2580224E+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 = 1766.16002935 -Hartree energ DENC = -7266.34647187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.01232405 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00369572 eigenvalues EBANDS = -442.95599998 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 804.68005448 eV energy without entropy = 804.68375020 energy(sigma->0) = 804.68128639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.6992759E+03 (-0.6826036E+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 = 1766.16002935 -Hartree energ DENC = -7266.34647187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.01232405 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01301179 eigenvalues EBANDS = -1142.22254542 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 105.40419298 eV energy without entropy = 105.41720476 energy(sigma->0) = 105.40853024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 857 total energy-change (2. order) :-0.1661781E+03 (-0.1654287E+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 = 1766.16002935 -Hartree energ DENC = -7266.34647187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.01232405 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00154407 eigenvalues EBANDS = -1308.41523923 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.77394498 eV energy without entropy = -60.77548904 energy(sigma->0) = -60.77445967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.4493398E+01 (-0.4480987E+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 = 1766.16002935 -Hartree energ DENC = -7266.34647187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.01232405 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01164915 eigenvalues EBANDS = -1312.91874239 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.26734306 eV energy without entropy = -65.27899221 energy(sigma->0) = -65.27122611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.8744481E-01 (-0.8730884E-01) number of electron 76.0000024 magnetization augmentation part 12.0991841 magnetization Broyden mixing: rms(total) = 0.20817E+01 rms(broyden)= 0.20774E+01 rms(prec ) = 0.25643E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.16002935 -Hartree energ DENC = -7266.34647187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.01232405 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1313.00613437 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.35478787 eV energy without entropy = -65.36638419 energy(sigma->0) = -65.35865331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 817 total energy-change (2. order) : 0.1131610E+01 (-0.1011922E+02) number of electron 76.0000006 magnetization augmentation part 10.9756140 magnetization Broyden mixing: rms(total) = 0.21384E+01 rms(broyden)= 0.21309E+01 rms(prec ) = 0.27387E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4900 0.4900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.16002935 -Hartree energ DENC = -7370.52177590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.00275948 PAW double counting = 6540.07535264 -6555.08338833 entropy T*S EENTRO = 0.03921828 eigenvalues EBANDS = -1211.62787760 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.22317829 eV energy without entropy = -64.26239658 energy(sigma->0) = -64.23625106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 907 total energy-change (2. order) : 0.4610756E+01 (-0.3626725E+01) number of electron 76.0000033 magnetization augmentation part 11.3018241 magnetization Broyden mixing: rms(total) = 0.10265E+01 rms(broyden)= 0.10168E+01 rms(prec ) = 0.13511E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8436 1.3388 0.3484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.16002935 -Hartree energ DENC = -7367.42411820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.75825045 PAW double counting = 7021.06093708 -7035.06629268 entropy T*S EENTRO = 0.01163016 eigenvalues EBANDS = -1210.84536246 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.61242252 eV energy without entropy = -59.62405267 energy(sigma->0) = -59.61629924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.2399161E+00 (-0.1122377E+01) number of electron 76.0000018 magnetization augmentation part 11.0024851 magnetization Broyden mixing: rms(total) = 0.11960E+01 rms(broyden)= 0.11903E+01 rms(prec ) = 0.16781E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9818 1.5434 1.1223 0.2796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.16002935 -Hartree energ DENC = -7378.43280313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.52102502 PAW double counting = 8098.59215027 -8111.84066679 entropy T*S EENTRO = -0.03495296 eigenvalues EBANDS = -1201.06979192 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.37250638 eV energy without entropy = -59.33755342 energy(sigma->0) = -59.36085539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.8747562E+00 (-0.3661166E+01) number of electron 76.0000027 magnetization augmentation part 11.3117699 magnetization Broyden mixing: rms(total) = 0.92708E+00 rms(broyden)= 0.91793E+00 rms(prec ) = 0.13499E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9067 1.9091 0.9277 0.5315 0.2583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.16002935 -Hartree energ DENC = -7379.47298002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.55200742 PAW double counting = 8628.85828391 -8641.38378093 entropy T*S EENTRO = 0.01169612 eigenvalues EBANDS = -1201.70502223 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.24726260 eV energy without entropy = -60.25895872 energy(sigma->0) = -60.25116130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 979 total energy-change (2. order) : 0.7380910E+00 (-0.4604446E-01) number of electron 76.0000029 magnetization augmentation part 11.2789966 magnetization Broyden mixing: rms(total) = 0.80254E+00 rms(broyden)= 0.80221E+00 rms(prec ) = 0.11912E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9623 2.1371 1.0107 0.2694 0.6973 0.6973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.16002935 -Hartree energ DENC = -7383.41630147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.80059392 PAW double counting = 8890.47742012 -8902.88165924 entropy T*S EENTRO = 0.01292128 eigenvalues EBANDS = -1197.39467932 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.50917158 eV energy without entropy = -59.52209286 energy(sigma->0) = -59.51347867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.7809608E+00 (-0.2101615E+00) number of electron 76.0000027 magnetization augmentation part 11.1523587 magnetization Broyden mixing: rms(total) = 0.22210E+00 rms(broyden)= 0.21368E+00 rms(prec ) = 0.29519E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8323 2.1714 1.0173 0.5868 0.5868 0.2669 0.3648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.16002935 -Hartree energ DENC = -7385.72845370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.01233835 PAW double counting = 9051.64187842 -9063.91269502 entropy T*S EENTRO = 0.06505117 eigenvalues EBANDS = -1194.69886310 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.72821074 eV energy without entropy = -58.79326190 energy(sigma->0) = -58.74989446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 837 total energy-change (2. order) :-0.5533741E-01 (-0.1015085E-01) number of electron 76.0000027 magnetization augmentation part 11.1769780 magnetization Broyden mixing: rms(total) = 0.25509E+00 rms(broyden)= 0.25506E+00 rms(prec ) = 0.38927E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8829 2.1420 1.0837 0.6984 0.6984 0.2695 0.6443 0.6443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.16002935 -Hartree energ DENC = -7385.38898558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95883382 PAW double counting = 9062.35823037 -9074.59177712 entropy T*S EENTRO = 0.06035710 eigenvalues EBANDS = -1195.07273987 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.78354815 eV energy without entropy = -58.84390524 energy(sigma->0) = -58.80366718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.1317623E-01 (-0.2017246E-01) number of electron 76.0000023 magnetization augmentation part 11.1290409 magnetization Broyden mixing: rms(total) = 0.23533E+00 rms(broyden)= 0.23353E+00 rms(prec ) = 0.33793E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8003 2.1551 1.0874 0.9241 0.6810 0.6810 0.2707 0.3016 0.3016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.16002935 -Hartree energ DENC = -7384.55807067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.93064116 PAW double counting = 9043.50980678 -9055.68637056 entropy T*S EENTRO = -0.03173921 eigenvalues EBANDS = -1195.82717255 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.77037192 eV energy without entropy = -58.73863270 energy(sigma->0) = -58.75979218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.4555242E-02 (-0.1586687E-01) number of electron 76.0000026 magnetization augmentation part 11.1795992 magnetization Broyden mixing: rms(total) = 0.19464E+00 rms(broyden)= 0.19348E+00 rms(prec ) = 0.29772E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8991 2.2627 1.9080 1.0033 0.6294 0.6294 0.5444 0.2705 0.4219 0.4219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.16002935 -Hartree energ DENC = -7384.76401142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.92806666 PAW double counting = 9045.99258049 -9058.15631691 entropy T*S EENTRO = 0.03478310 eigenvalues EBANDS = -1195.70256222 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.77492716 eV energy without entropy = -58.80971026 energy(sigma->0) = -58.78652153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.2510654E-01 (-0.4012395E-01) number of electron 76.0000022 magnetization augmentation part 11.1024877 magnetization Broyden mixing: rms(total) = 0.40831E+00 rms(broyden)= 0.40668E+00 rms(prec ) = 0.61950E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9035 2.4166 1.8444 1.0250 0.7346 0.7346 0.6503 0.6503 0.4507 0.2642 0.2642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.16002935 -Hartree energ DENC = -7384.71400074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.94374128 PAW double counting = 9038.75706914 -9050.84783649 entropy T*S EENTRO = -0.04786701 eigenvalues EBANDS = -1195.78367301 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.80003370 eV energy without entropy = -58.75216669 energy(sigma->0) = -58.78407803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) : 0.2117197E-01 (-0.4917054E-01) number of electron 76.0000026 magnetization augmentation part 11.1888405 magnetization Broyden mixing: rms(total) = 0.25636E+00 rms(broyden)= 0.25354E+00 rms(prec ) = 0.39245E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8959 2.3223 2.0619 0.9757 0.7688 0.7688 0.6847 0.6847 0.5364 0.5364 0.2670 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.16002935 -Hartree energ DENC = -7385.16822920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95554266 PAW double counting = 9040.85350103 -9052.93938640 entropy T*S EENTRO = 0.04954858 eigenvalues EBANDS = -1195.42237153 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.77886173 eV energy without entropy = -58.82841031 energy(sigma->0) = -58.79537792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.9138236E-03 (-0.3154568E-02) number of electron 76.0000026 magnetization augmentation part 11.1685945 magnetization Broyden mixing: rms(total) = 0.14312E+00 rms(broyden)= 0.14300E+00 rms(prec ) = 0.22222E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9365 2.3353 2.3353 1.0316 0.9438 0.9438 0.7583 0.7583 0.5509 0.5509 0.5113 0.2658 0.2531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.16002935 -Hartree energ DENC = -7385.42028539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.96376416 PAW double counting = 9032.76763437 -9044.86105343 entropy T*S EENTRO = 0.04071670 eigenvalues EBANDS = -1195.16308510 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.77977555 eV energy without entropy = -58.82049226 energy(sigma->0) = -58.79334779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 979 total energy-change (2. order) :-0.3690527E-02 (-0.3272448E-03) number of electron 76.0000026 magnetization augmentation part 11.1735381 magnetization Broyden mixing: rms(total) = 0.16126E+00 rms(broyden)= 0.16124E+00 rms(prec ) = 0.24939E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9609 2.5457 2.1349 1.1896 1.1896 1.0523 0.7561 0.7561 0.6264 0.6264 0.5481 0.5481 0.2662 0.2518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.16002935 -Hartree energ DENC = -7385.29225762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95414087 PAW double counting = 9020.66347523 -9032.75307432 entropy T*S EENTRO = 0.03771958 eigenvalues EBANDS = -1195.28600294 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.78346608 eV energy without entropy = -58.82118566 energy(sigma->0) = -58.79603927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 886 total energy-change (2. order) :-0.5302818E-03 (-0.1339104E-01) number of electron 76.0000024 magnetization augmentation part 11.1284446 magnetization Broyden mixing: rms(total) = 0.16117E+00 rms(broyden)= 0.15963E+00 rms(prec ) = 0.24369E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9669 2.7315 2.0221 1.7577 0.7576 0.7576 0.9903 0.9903 0.9549 0.5716 0.5716 0.5236 0.2664 0.2511 0.3903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.16002935 -Hartree energ DENC = -7385.35502588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.96181605 PAW double counting = 9019.83043837 -9031.92472849 entropy T*S EENTRO = -0.00538151 eigenvalues EBANDS = -1195.18364803 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.78399636 eV energy without entropy = -58.77861486 energy(sigma->0) = -58.78220253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.3398856E-03 (-0.2768044E-02) number of electron 76.0000025 magnetization augmentation part 11.1480874 magnetization Broyden mixing: rms(total) = 0.17787E-01 rms(broyden)= 0.16849E-01 rms(prec ) = 0.24975E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0251 2.9734 2.3031 2.3031 1.0409 0.9815 0.9815 0.7633 0.7633 0.5830 0.5830 0.5940 0.4947 0.4947 0.2663 0.2514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.16002935 -Hartree energ DENC = -7385.38121493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95678325 PAW double counting = 9018.31171527 -9030.41032997 entropy T*S EENTRO = 0.01191110 eigenvalues EBANDS = -1195.16505433 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.78365648 eV energy without entropy = -58.79556757 energy(sigma->0) = -58.78762684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.3837787E-02 (-0.3630498E-03) number of electron 76.0000025 magnetization augmentation part 11.1551578 magnetization Broyden mixing: rms(total) = 0.36520E-01 rms(broyden)= 0.36188E-01 rms(prec ) = 0.54881E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0674 3.7200 2.3803 1.7757 1.3610 1.3610 1.0335 0.7618 0.7618 0.6166 0.6166 0.5969 0.5969 0.4895 0.4895 0.2664 0.2514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.16002935 -Hartree energ DENC = -7385.34585760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95269059 PAW double counting = 9019.19256399 -9031.29179178 entropy T*S EENTRO = 0.01838639 eigenvalues EBANDS = -1195.20601898 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.78749426 eV energy without entropy = -58.80588065 energy(sigma->0) = -58.79362306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 915 total energy-change (2. order) :-0.1045547E-02 (-0.9447143E-03) number of electron 76.0000024 magnetization augmentation part 11.1435098 magnetization Broyden mixing: rms(total) = 0.51617E-01 rms(broyden)= 0.51360E-01 rms(prec ) = 0.79502E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0671 3.7971 2.1322 2.1322 1.4370 1.4370 0.7625 0.7625 0.8767 0.8767 0.7389 0.5866 0.5866 0.5476 0.4751 0.4751 0.2664 0.2514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.16002935 -Hartree energ DENC = -7385.23465042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.94886374 PAW double counting = 9018.80716180 -9030.90272688 entropy T*S EENTRO = 0.00611714 eigenvalues EBANDS = -1195.30583832 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.78853981 eV energy without entropy = -58.79465695 energy(sigma->0) = -58.79057886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) : 0.3049519E-03 (-0.1272150E-03) number of electron 76.0000025 magnetization augmentation part 11.1477707 magnetization Broyden mixing: rms(total) = 0.21098E-01 rms(broyden)= 0.21067E-01 rms(prec ) = 0.32605E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1948 5.5541 2.5968 2.2497 1.3047 1.3047 1.1276 1.1276 0.7597 0.7597 0.8629 0.5990 0.5990 0.5845 0.5845 0.4870 0.4870 0.2664 0.2514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.16002935 -Hartree energ DENC = -7385.22508900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.94760062 PAW double counting = 9021.87895138 -9033.97495409 entropy T*S EENTRO = 0.01023183 eigenvalues EBANDS = -1195.31750873 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.78823486 eV energy without entropy = -58.79846669 energy(sigma->0) = -58.79164547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 643 total energy-change (2. order) :-0.4391895E-03 (-0.2441905E-04) number of electron 76.0000025 magnetization augmentation part 11.1495965 magnetization Broyden mixing: rms(total) = 0.66315E-02 rms(broyden)= 0.65245E-02 rms(prec ) = 0.10181E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2077 5.7977 2.6857 2.3163 1.4943 1.2212 1.2212 0.7605 0.7605 0.9607 0.9607 0.9358 0.5954 0.5954 0.5737 0.5737 0.4881 0.4881 0.2664 0.2514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.16002935 -Hartree energ DENC = -7385.23423409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.94723860 PAW double counting = 9022.62577970 -9034.72323958 entropy T*S EENTRO = 0.01281779 eigenvalues EBANDS = -1195.30956959 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.78867405 eV energy without entropy = -58.80149183 energy(sigma->0) = -58.79294664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 707 total energy-change (2. order) :-0.3500808E-03 (-0.7922128E-05) number of electron 76.0000025 magnetization augmentation part 11.1504295 magnetization Broyden mixing: rms(total) = 0.23413E-02 rms(broyden)= 0.22089E-02 rms(prec ) = 0.29856E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2420 6.1715 2.7816 2.2447 1.9469 1.3833 1.3833 0.7605 0.7605 0.9627 0.9627 0.9855 0.5960 0.5960 0.6893 0.5606 0.5606 0.4884 0.4884 0.2664 0.2514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.16002935 -Hartree energ DENC = -7385.25205544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.94779081 PAW double counting = 9023.53801503 -9035.63595299 entropy T*S EENTRO = 0.01452448 eigenvalues EBANDS = -1195.29387915 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.78902413 eV energy without entropy = -58.80354861 energy(sigma->0) = -58.79386562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 643 total energy-change (2. order) :-0.1612087E-03 (-0.2213761E-04) number of electron 76.0000025 magnetization augmentation part 11.1522143 magnetization Broyden mixing: rms(total) = 0.13276E-01 rms(broyden)= 0.13236E-01 rms(prec ) = 0.20386E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2939 6.7051 3.3138 2.3798 2.0875 1.4624 1.4624 0.7602 0.7602 1.0029 0.9565 0.9565 0.7718 0.7718 0.5930 0.5930 0.2664 0.2514 0.5484 0.5484 0.4908 0.4908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.16002935 -Hartree energ DENC = -7385.24646264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.94712958 PAW double counting = 9023.04999332 -9035.14811423 entropy T*S EENTRO = 0.01584277 eigenvalues EBANDS = -1195.30010728 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.78918534 eV energy without entropy = -58.80502811 energy(sigma->0) = -58.79446626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.1562887E-04 (-0.1015188E-05) number of electron 76.0000025 magnetization augmentation part 11.1519930 magnetization Broyden mixing: rms(total) = 0.11532E-01 rms(broyden)= 0.11531E-01 rms(prec ) = 0.17781E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3084 7.0322 3.0680 2.5690 2.5690 1.4145 1.4145 1.1970 0.7605 0.7605 0.9577 0.9577 0.9635 0.7916 0.5949 0.5949 0.2664 0.2514 0.5681 0.5681 0.4895 0.4895 0.5065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.16002935 -Hartree energ DENC = -7385.24385071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.94706628 PAW double counting = 9023.03770727 -9035.13569710 entropy T*S EENTRO = 0.01565507 eigenvalues EBANDS = -1195.30258364 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.78916971 eV energy without entropy = -58.80482478 energy(sigma->0) = -58.79438807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) : 0.1325058E-04 (-0.1939586E-04) number of electron 76.0000025 magnetization augmentation part 11.1502664 magnetization Broyden mixing: rms(total) = 0.15066E-02 rms(broyden)= 0.12402E-02 rms(prec ) = 0.18919E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3558 7.4663 3.6732 2.7127 2.2803 1.6275 1.4153 1.4153 0.7604 0.7604 1.0012 1.0012 1.0596 0.8441 0.8441 0.5952 0.5952 0.2514 0.2664 0.5716 0.5716 0.4893 0.4893 0.4911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.16002935 -Hartree energ DENC = -7385.23731441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.94698614 PAW double counting = 9022.49735011 -9034.59525031 entropy T*S EENTRO = 0.01374372 eigenvalues EBANDS = -1195.30720483 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.78915646 eV energy without entropy = -58.80290017 energy(sigma->0) = -58.79373770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) :-0.7153287E-04 (-0.3075012E-06) number of electron 76.0000025 magnetization augmentation part 11.1502993 magnetization Broyden mixing: rms(total) = 0.10115E-02 rms(broyden)= 0.99927E-03 rms(prec ) = 0.15120E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3292 7.5302 3.7247 2.5536 2.2775 1.4476 1.4476 1.3832 1.1837 1.0276 1.0276 0.7604 0.7604 1.0106 0.8435 0.2664 0.2514 0.5951 0.5951 0.4890 0.4890 0.5651 0.5651 0.5864 0.5202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.16002935 -Hartree energ DENC = -7385.23809220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.94696591 PAW double counting = 9022.52742924 -9034.62529546 entropy T*S EENTRO = 0.01377618 eigenvalues EBANDS = -1195.30654480 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.78922799 eV energy without entropy = -58.80300417 energy(sigma->0) = -58.79382005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.4624256E-05 (-0.5659269E-07) number of electron 76.0000025 magnetization augmentation part 11.1502993 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.16002935 -Hartree energ DENC = -7385.23921185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.94700854 PAW double counting = 9022.56824090 -9034.66607073 entropy T*S EENTRO = 0.01390229 eigenvalues EBANDS = -1195.30563490 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.78923262 eV energy without entropy = -58.80313490 energy(sigma->0) = -58.79386671 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 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EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 20.07864 20.07864 20.07864 Ewald 420.16884 2786.02787 -1440.04151 -69.27319 12.43593 -238.10091 Hartree 2198.08789 4578.23228 608.93181 -94.12318 38.23639 -166.46086 E(xc) -407.26476 -407.83620 -408.33989 0.21871 -0.03369 -0.39164 Local -3682.11339 -8479.72586 -256.97946 170.71965 -56.92931 399.61725 n-local -302.33904 -309.85480 -300.86378 -1.59554 -0.80006 1.43242 augment 147.91160 154.42092 150.20368 -0.20498 1.43743 0.08605 Kinetic 1596.97461 1651.18054 1616.14729 -5.61012 6.32194 5.28397 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.4956092 -7.4766160 -10.8632102 0.1313430 0.6686303 1.4662720 in kB -13.6114725 -11.9788646 -17.4047891 0.2104347 1.0712644 2.3492278 external PRESSURE = -14.3317087 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 ----------------------------------------------------------------------------------------------- 0.379E+02 -.427E+02 0.848E-01 -.364E+02 0.410E+02 0.502E-01 -.111E+01 0.188E+01 -.399E+00 -.179E-02 0.353E-02 0.485E-04 0.369E+02 0.423E+02 -.572E+01 -.412E+02 -.470E+02 0.585E+01 0.500E+01 0.544E+01 -.229E+00 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0.161E+02 0.345E+03 0.207E+03 -.225E+01 -.368E+03 -.336E+02 -.141E+02 0.230E+02 0.782E-02 -.120E-01 0.259E-02 -.372E+03 0.163E+03 -.418E+02 0.377E+03 -.165E+03 0.427E+02 -.412E+01 0.134E+01 -.865E+00 0.124E-02 -.227E-02 -.142E-03 ----------------------------------------------------------------------------------------------- 0.493E+01 -.109E+01 0.513E+01 -.114E-12 0.000E+00 0.284E-13 -.495E+01 0.114E+01 -.512E+01 0.241E-01 -.131E-01 -.141E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.05065 7.68232 5.36979 0.370369 0.200031 -0.264395 3.17479 3.65359 5.12898 0.673543 0.760120 -0.096623 3.89510 6.09200 5.30720 0.572584 0.214785 0.260335 3.17737 8.46181 4.00110 -0.163344 0.012038 -0.014858 3.84612 8.45299 6.49346 -0.087502 0.215249 0.206574 1.56990 7.38136 5.77945 -0.373070 0.103150 0.037439 2.14005 4.57216 5.94793 -0.011261 -0.254620 -0.332103 3.62441 2.61052 6.21132 -0.134747 -0.320642 0.062494 5.16722 6.42083 4.91086 0.131454 0.301896 0.074255 2.34236 3.06593 3.93716 -0.601334 -0.572267 -0.300554 4.43393 4.22862 4.19985 -1.046668 -0.324810 0.336766 5.82213 3.10539 5.18561 0.669976 -0.334928 0.030670 ----------------------------------------------------------------------------------- total drift: -0.001681 0.038302 0.009358 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -58.7892326154 eV energy without entropy= -58.8031349032 energy(sigma->0) = -58.79386671 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.639 0.960 0.506 2.106 2 0.604 0.915 0.518 2.037 3 1.082 1.835 0.027 2.944 4 1.477 3.744 0.006 5.227 5 1.477 3.744 0.006 5.227 6 1.477 3.748 0.007 5.232 7 1.476 3.746 0.006 5.228 8 1.477 3.750 0.007 5.233 9 1.497 3.630 0.014 5.141 10 1.475 3.759 0.006 5.240 11 1.491 3.685 0.006 5.182 12 1.497 3.568 0.001 5.065 -------------------------------------------------- tot 15.67 37.09 1.11 53.86 total amount of memory used by VASP MPI-rank0 241668. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1620. 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): 208.546 User time (sec): 207.318 System time (sec): 1.228 Elapsed time (sec): 208.719 Maximum memory used (kb): 917696. Average memory used (kb): N/A Minor page faults: 199870 Major page faults: 0 Voluntary context switches: 4244