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 04:36:40 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 0.304 0.744 0.539- 6 1.58 5 1.58 4 1.58 3 1.77 2 0.309 0.418 0.528- 8 1.59 10 1.60 7 1.61 3 1.79 11 2.04 3 0.376 0.583 0.529- 9 1.41 1 1.77 2 1.79 4 0.321 0.820 0.401- 1 1.58 5 0.380 0.825 0.651- 1 1.58 6 0.150 0.734 0.573- 1 1.58 7 0.176 0.471 0.601- 2 1.61 8 0.369 0.311 0.630- 2 1.59 9 0.514 0.608 0.509- 3 1.41 10 0.245 0.352 0.397- 2 1.60 11 0.473 0.380 0.413- 12 1.58 2 2.04 12 0.608 0.327 0.476- 11 1.58 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) 0.303523980 0.744181200 0.538757870 0.309180450 0.417540850 0.528254780 0.376317080 0.583385050 0.528883080 0.320992490 0.819716000 0.400901700 0.380202520 0.825016550 0.650834620 0.150076260 0.734079020 0.573156940 0.175977570 0.470771780 0.600647140 0.368888180 0.311289790 0.630132730 0.513907030 0.608014590 0.508815110 0.244543880 0.351712820 0.397202270 0.473261210 0.380314610 0.413298340 0.607533110 0.326729510 0.476386150 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) 0.30352398 0.74418120 0.53875787 0.30918045 0.41754085 0.52825478 0.37631708 0.58338505 0.52888308 0.32099249 0.81971600 0.40090170 0.38020252 0.82501655 0.65083462 0.15007626 0.73407902 0.57315694 0.17597757 0.47077178 0.60064714 0.36888818 0.31128979 0.63013273 0.51390703 0.60801459 0.50881511 0.24454388 0.35171282 0.39720227 0.47326121 0.38031461 0.41329834 0.60753311 0.32672951 0.47638615 position of ions in cartesian coordinates (Angst): 3.03523980 7.44181200 5.38757870 3.09180450 4.17540850 5.28254780 3.76317080 5.83385050 5.28883080 3.20992490 8.19716000 4.00901700 3.80202520 8.25016550 6.50834620 1.50076260 7.34079020 5.73156940 1.75977570 4.70771780 6.00647140 3.68888180 3.11289790 6.30132730 5.13907030 6.08014590 5.08815110 2.44543880 3.51712820 3.97202270 4.73261210 3.80314610 4.13298340 6.07533110 3.26729510 4.76386150 -------------------------------------------------------------------------------------------------------- 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 2268 Maximum index for augmentation-charges 4065 (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) : 0.7938338E+03 (-0.2591887E+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 = 1908.17229087 -Hartree energ DENC = -7411.02642175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55100873 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00942032 eigenvalues EBANDS = -451.68634218 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 793.83382463 eV energy without entropy = 793.82440431 energy(sigma->0) = 793.83068452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6904244E+03 (-0.6716971E+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 = 1908.17229087 -Hartree energ DENC = -7411.02642175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55100873 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00144948 eigenvalues EBANDS = -1142.10281164 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 103.40938433 eV energy without entropy = 103.40793486 energy(sigma->0) = 103.40890117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.1627745E+03 (-0.1622996E+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 = 1908.17229087 -Hartree energ DENC = -7411.02642175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55100873 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00611141 eigenvalues EBANDS = -1304.88198274 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.36512483 eV energy without entropy = -59.37123624 energy(sigma->0) = -59.36716196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.4892145E+01 (-0.4865973E+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 = 1908.17229087 -Hartree energ DENC = -7411.02642175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55100873 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01161282 eigenvalues EBANDS = -1309.77962885 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.25726954 eV energy without entropy = -64.26888236 energy(sigma->0) = -64.26114048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.7290452E-01 (-0.7276579E-01) number of electron 76.0000342 magnetization augmentation part 11.8424856 magnetization Broyden mixing: rms(total) = 0.20360E+01 rms(broyden)= 0.20264E+01 rms(prec ) = 0.23377E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.17229087 -Hartree energ DENC = -7411.02642175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55100873 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1309.85251691 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.33017406 eV energy without entropy = -64.34177041 energy(sigma->0) = -64.33403951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.3540766E+01 (-0.3630119E+01) number of electron 76.0000263 magnetization augmentation part 11.5080669 magnetization Broyden mixing: rms(total) = 0.17643E+01 rms(broyden)= 0.17560E+01 rms(prec ) = 0.24377E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5981 0.5981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.17229087 -Hartree energ DENC = -7494.50552459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.20832961 PAW double counting = 6467.95506358 -6481.96386889 entropy T*S EENTRO = 0.01159823 eigenvalues EBANDS = -1226.39980092 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.78940832 eV energy without entropy = -60.80100655 energy(sigma->0) = -60.79327440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 982 total energy-change (2. order) :-0.9199213E-02 (-0.7501287E+01) number of electron 76.0000314 magnetization augmentation part 11.0768673 magnetization Broyden mixing: rms(total) = 0.11097E+01 rms(broyden)= 0.10977E+01 rms(prec ) = 0.13010E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8549 1.3904 0.3194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.17229087 -Hartree energ DENC = -7510.86691503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.31853872 PAW double counting = 6963.45817824 -6977.62225858 entropy T*S EENTRO = 0.02129352 eigenvalues EBANDS = -1211.01223906 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.79860753 eV energy without entropy = -60.81990105 energy(sigma->0) = -60.80570537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.7087265E+00 (-0.1038145E+00) number of electron 76.0000316 magnetization augmentation part 11.0666845 magnetization Broyden mixing: rms(total) = 0.70937E+00 rms(broyden)= 0.70869E+00 rms(prec ) = 0.91245E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0408 0.3749 0.9356 1.8117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.17229087 -Hartree energ DENC = -7516.68713720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.79261018 PAW double counting = 8086.19702488 -8099.32171675 entropy T*S EENTRO = 0.02120529 eigenvalues EBANDS = -1205.99666213 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.08988108 eV energy without entropy = -60.11108637 energy(sigma->0) = -60.09694951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) : 0.6975138E+00 (-0.1246064E+00) number of electron 76.0000313 magnetization augmentation part 11.0892196 magnetization Broyden mixing: rms(total) = 0.42250E+00 rms(broyden)= 0.42228E+00 rms(prec ) = 0.57839E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0118 2.0140 0.3575 0.9793 0.6965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.17229087 -Hartree energ DENC = -7518.60361118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02686423 PAW double counting = 8726.67571431 -8739.06308435 entropy T*S EENTRO = 0.01159634 eigenvalues EBANDS = -1204.34464130 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.39236730 eV energy without entropy = -59.40396363 energy(sigma->0) = -59.39623274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.2220716E+00 (-0.4653073E-01) number of electron 76.0000312 magnetization augmentation part 11.1033341 magnetization Broyden mixing: rms(total) = 0.24190E+00 rms(broyden)= 0.24158E+00 rms(prec ) = 0.34165E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0012 2.0844 0.9987 0.9987 0.3648 0.5593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.17229087 -Hartree energ DENC = -7519.16959076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.04727028 PAW double counting = 8872.64460665 -8884.84244928 entropy T*S EENTRO = 0.01306883 eigenvalues EBANDS = -1203.76799607 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.17029569 eV energy without entropy = -59.18336452 energy(sigma->0) = -59.17465197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.5240099E-01 (-0.3306913E-01) number of electron 76.0000307 magnetization augmentation part 11.1449724 magnetization Broyden mixing: rms(total) = 0.88081E-01 rms(broyden)= 0.85270E-01 rms(prec ) = 0.98532E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0815 1.9367 1.2826 1.1628 1.1628 0.3660 0.5780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.17229087 -Hartree energ DENC = -7518.97185196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02078743 PAW double counting = 8880.38310226 -8892.51217783 entropy T*S EENTRO = 0.03235631 eigenvalues EBANDS = -1203.97490557 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11789470 eV energy without entropy = -59.15025101 energy(sigma->0) = -59.12868014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.4054046E-01 (-0.1880763E-01) number of electron 76.0000312 magnetization augmentation part 11.1116867 magnetization Broyden mixing: rms(total) = 0.20128E+00 rms(broyden)= 0.20068E+00 rms(prec ) = 0.29308E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1679 2.3125 2.1978 1.1755 0.3677 0.8275 0.6823 0.6118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.17229087 -Hartree energ DENC = -7520.35114970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08077411 PAW double counting = 8874.21523930 -8886.34026325 entropy T*S EENTRO = 0.05025878 eigenvalues EBANDS = -1202.71808906 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.15843516 eV energy without entropy = -59.20869394 energy(sigma->0) = -59.17518809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 982 total energy-change (2. order) :-0.2022132E-01 (-0.8917298E-01) number of electron 76.0000292 magnetization augmentation part 11.2310908 magnetization Broyden mixing: rms(total) = 0.48665E+00 rms(broyden)= 0.48131E+00 rms(prec ) = 0.69611E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0248 2.1991 2.1991 1.0790 0.9511 0.3667 0.6416 0.6416 0.1200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.17229087 -Hartree energ DENC = -7521.05516687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11033035 PAW double counting = 8873.76295204 -8885.84618237 entropy T*S EENTRO = -0.01541278 eigenvalues EBANDS = -1202.03997152 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.17865649 eV energy without entropy = -59.16324370 energy(sigma->0) = -59.17351889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) : 0.8199910E-01 (-0.3809380E-01) number of electron 76.0000305 magnetization augmentation part 11.1558071 magnetization Broyden mixing: rms(total) = 0.60370E-01 rms(broyden)= 0.49883E-01 rms(prec ) = 0.70973E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0445 2.4525 1.7801 1.1735 1.1735 0.9529 0.3654 0.6453 0.6453 0.2120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.17229087 -Hartree energ DENC = -7521.08922802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13361427 PAW double counting = 8875.85773972 -8887.94404107 entropy T*S EENTRO = 0.02128836 eigenvalues EBANDS = -1201.98082530 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.09665739 eV energy without entropy = -59.11794575 energy(sigma->0) = -59.10375351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 799 total energy-change (2. order) :-0.3875998E-01 (-0.3883507E-03) number of electron 76.0000306 magnetization augmentation part 11.1497038 magnetization Broyden mixing: rms(total) = 0.21752E-01 rms(broyden)= 0.19450E-01 rms(prec ) = 0.27945E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0910 2.4299 1.7181 1.5802 1.5802 0.9529 0.3657 0.7179 0.7179 0.6417 0.2057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.17229087 -Hartree energ DENC = -7521.47916576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12920859 PAW double counting = 8884.15296576 -8896.22971328 entropy T*S EENTRO = 0.02485345 eigenvalues EBANDS = -1201.63836077 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13541736 eV energy without entropy = -59.16027081 energy(sigma->0) = -59.14370185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.6754516E-02 (-0.3288312E-04) number of electron 76.0000306 magnetization augmentation part 11.1494392 magnetization Broyden mixing: rms(total) = 0.18210E-01 rms(broyden)= 0.18086E-01 rms(prec ) = 0.25830E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1416 2.3607 2.3607 1.5939 1.5939 0.3656 1.0294 0.9551 0.6933 0.6933 0.7050 0.2064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.17229087 -Hartree energ DENC = -7521.66007908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12785698 PAW double counting = 8885.40381010 -8897.47166023 entropy T*S EENTRO = 0.02500652 eigenvalues EBANDS = -1201.47190082 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.14217188 eV energy without entropy = -59.16717840 energy(sigma->0) = -59.15050739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 778 total energy-change (2. order) :-0.1673919E-02 (-0.8374717E-04) number of electron 76.0000307 magnetization augmentation part 11.1461485 magnetization Broyden mixing: rms(total) = 0.27693E-02 rms(broyden)= 0.14563E-02 rms(prec ) = 0.32289E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1984 2.6139 2.6139 1.6129 1.6129 1.2008 1.2008 0.3656 0.8676 0.7029 0.7029 0.6808 0.2064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.17229087 -Hartree energ DENC = -7521.94851771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13341567 PAW double counting = 8882.09646648 -8894.16240654 entropy T*S EENTRO = 0.02720713 eigenvalues EBANDS = -1201.19480549 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.14384580 eV energy without entropy = -59.17105293 energy(sigma->0) = -59.15291484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 857 total energy-change (2. order) :-0.9009961E-03 (-0.8199686E-05) number of electron 76.0000307 magnetization augmentation part 11.1460922 magnetization Broyden mixing: rms(total) = 0.23384E-02 rms(broyden)= 0.22749E-02 rms(prec ) = 0.33238E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2816 3.0839 2.7044 1.8913 1.5703 1.4599 1.4599 0.3656 0.9358 0.8856 0.7070 0.7070 0.6838 0.2064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.17229087 -Hartree energ DENC = -7522.10619446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13526618 PAW double counting = 8880.35546525 -8892.42160114 entropy T*S EENTRO = 0.02725149 eigenvalues EBANDS = -1201.03972877 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.14474680 eV energy without entropy = -59.17199829 energy(sigma->0) = -59.15383063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.3964302E-03 (-0.4529427E-05) number of electron 76.0000307 magnetization augmentation part 11.1462873 magnetization Broyden mixing: rms(total) = 0.75552E-03 rms(broyden)= 0.75501E-03 rms(prec ) = 0.12426E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3168 3.7751 2.3954 2.3954 1.5231 1.5231 1.2028 1.2028 0.3656 0.9015 0.8255 0.7119 0.7119 0.6954 0.2064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.17229087 -Hartree energ DENC = -7522.21521781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13510969 PAW double counting = 8880.48355870 -8892.55041598 entropy T*S EENTRO = 0.02714750 eigenvalues EBANDS = -1200.93011998 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.14514323 eV energy without entropy = -59.17229073 energy(sigma->0) = -59.15419239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 611 total energy-change (2. order) :-0.9292309E-04 (-0.1853372E-05) number of electron 76.0000306 magnetization augmentation part 11.1466405 magnetization Broyden mixing: rms(total) = 0.20285E-02 rms(broyden)= 0.20110E-02 rms(prec ) = 0.29532E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3591 4.3059 2.4174 2.4174 1.5681 1.5681 1.3421 1.3421 0.3656 1.0436 0.8580 0.8580 0.7046 0.7046 0.6853 0.2064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.17229087 -Hartree energ DENC = -7522.25238509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13558284 PAW double counting = 8880.99150739 -8893.05860674 entropy T*S EENTRO = 0.02681912 eigenvalues EBANDS = -1200.89294832 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.14523615 eV energy without entropy = -59.17205527 energy(sigma->0) = -59.15417586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 573 total energy-change (2. order) :-0.7938433E-04 (-0.6685133E-06) number of electron 76.0000306 magnetization augmentation part 11.1465459 magnetization Broyden mixing: rms(total) = 0.15248E-02 rms(broyden)= 0.15247E-02 rms(prec ) = 0.22388E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4360 5.1446 2.5868 2.5868 1.7216 1.7216 1.2699 1.2699 1.2267 0.3656 0.9887 0.9887 0.7122 0.7122 0.6959 0.7780 0.2064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.17229087 -Hartree energ DENC = -7522.27465651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13541661 PAW double counting = 8881.25544063 -8893.32260270 entropy T*S EENTRO = 0.02685547 eigenvalues EBANDS = -1200.87056369 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.14531553 eV energy without entropy = -59.17217101 energy(sigma->0) = -59.15426736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 596 total energy-change (2. order) :-0.3704938E-04 (-0.6919841E-06) number of electron 76.0000307 magnetization augmentation part 11.1463102 magnetization Broyden mixing: rms(total) = 0.24977E-03 rms(broyden)= 0.19194E-03 rms(prec ) = 0.31358E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5341 6.2067 2.9208 2.4213 2.1397 1.5831 1.5831 1.3028 1.3028 1.2407 0.3656 0.9303 0.9303 0.7080 0.7080 0.6896 0.8411 0.2064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.17229087 -Hartree energ DENC = -7522.28025723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13508275 PAW double counting = 8881.46929835 -8893.53632905 entropy T*S EENTRO = 0.02705479 eigenvalues EBANDS = -1200.86499685 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.14535258 eV energy without entropy = -59.17240738 energy(sigma->0) = -59.15437085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 551 total energy-change (2. order) :-0.2904226E-04 (-0.8533371E-06) number of electron 76.0000306 magnetization augmentation part 11.1466092 magnetization Broyden mixing: rms(total) = 0.17370E-02 rms(broyden)= 0.17304E-02 rms(prec ) = 0.25090E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5717 6.7316 3.1734 2.4901 2.4901 1.6281 1.6281 1.1833 1.1833 0.3656 1.2047 1.2047 0.7076 0.7076 0.6891 0.8788 0.8788 0.9388 0.2064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.17229087 -Hartree energ DENC = -7522.28523963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13498185 PAW double counting = 8881.35375094 -8893.42074420 entropy T*S EENTRO = 0.02684514 eigenvalues EBANDS = -1200.85977038 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.14538163 eV energy without entropy = -59.17222676 energy(sigma->0) = -59.15433000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1033722E-04 (-0.2750670E-06) number of electron 76.0000307 magnetization augmentation part 11.1464538 magnetization Broyden mixing: rms(total) = 0.81499E-03 rms(broyden)= 0.81201E-03 rms(prec ) = 0.11852E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6236 7.1219 3.6712 2.5042 2.5042 1.6412 1.6412 1.2963 1.2963 1.4307 1.4307 0.3656 0.9536 0.9162 0.9162 0.7076 0.7076 0.6892 0.8477 0.2064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.17229087 -Hartree energ DENC = -7522.28692346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13498214 PAW double counting = 8881.25760239 -8893.32456521 entropy T*S EENTRO = 0.02696030 eigenvalues EBANDS = -1200.85824278 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.14539196 eV energy without entropy = -59.17235226 energy(sigma->0) = -59.15437873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 522 total energy-change (2. order) :-0.8275992E-05 (-0.3668144E-06) number of electron 76.0000307 magnetization augmentation part 11.1464538 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.17229087 -Hartree energ DENC = -7522.28886021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13503747 PAW double counting = 8881.26964986 -8893.33661057 entropy T*S EENTRO = 0.02710813 eigenvalues EBANDS = -1200.85651958 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.14540024 eV energy without entropy = -59.17250837 energy(sigma->0) = -59.15443628 -------------------------------------------------------------------------------------------------------- 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 -96.0932 2 -95.8883 3 -76.1059 4 -85.9775 5 -85.9926 6 -86.0286 7 -85.2052 8 -85.5193 9 -86.9957 10 -85.6077 11 -87.3935 12 -86.2823 E-fermi : -6.9473 XC(G=0): -2.1759 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.6718 2.00000 2 -31.4049 2.00000 3 -30.6656 2.00000 4 -30.1209 2.00000 5 -29.9972 2.00000 6 -29.9493 2.00000 7 -29.5491 2.00000 8 -29.2003 2.00000 9 -27.6098 2.00000 10 -21.0678 2.00000 11 -15.1491 2.00000 12 -14.4649 2.00000 13 -13.9615 2.00000 14 -13.2511 2.00000 15 -12.9073 2.00000 16 -12.4143 2.00000 17 -12.2632 2.00000 18 -12.2456 2.00000 19 -11.9726 2.00000 20 -11.6810 2.00000 21 -11.3095 2.00000 22 -11.1717 2.00000 23 -10.9096 2.00000 24 -10.8801 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0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.892 27.762 0.001 0.000 0.000 0.001 0.000 0.001 27.762 38.751 0.001 0.000 0.000 0.002 0.000 0.001 0.001 0.001 4.383 -0.000 0.001 8.180 -0.000 0.002 0.000 0.000 -0.000 4.386 -0.000 -0.000 8.184 -0.000 0.000 0.000 0.001 -0.000 4.387 0.002 -0.000 8.186 0.001 0.002 8.180 -0.000 0.002 15.274 -0.001 0.004 0.000 0.000 -0.000 8.184 -0.000 -0.001 15.282 -0.000 0.001 0.001 0.002 -0.000 8.186 0.004 -0.000 15.286 total augmentation occupancy for first ion, spin component: 1 12.989 -7.011 1.219 0.100 -0.517 -0.546 -0.043 0.233 -7.011 3.994 -0.843 -0.069 0.356 0.363 0.029 -0.155 1.219 -0.843 5.314 -0.103 0.441 -1.697 0.046 -0.208 0.100 -0.069 -0.103 6.329 0.060 0.046 -2.169 -0.024 -0.517 0.356 0.441 0.060 6.311 -0.208 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0.00000 ------------------------------------------------------------------------------------- Total -10.0314187 -12.1888242 -11.0494429 -0.0687626 -0.1406054 -0.3572049 in kB -16.0721117 -19.5286579 -17.7031669 -0.1101698 -0.2252748 -0.5723056 external PRESSURE = -17.7679788 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 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.626 0.952 0.506 2.084 2 0.606 0.912 0.489 2.006 3 0.994 2.037 0.023 3.054 4 1.475 3.748 0.006 5.230 5 1.476 3.748 0.006 5.229 6 1.476 3.748 0.006 5.230 7 1.474 3.753 0.006 5.233 8 1.475 3.749 0.006 5.230 9 1.494 3.637 0.012 5.142 10 1.477 3.741 0.006 5.223 11 1.507 3.566 0.006 5.079 12 1.512 3.518 0.005 5.035 -------------------------------------------------- tot 15.59 37.11 1.08 53.78 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): 191.614 User time (sec): 190.642 System time (sec): 0.972 Elapsed time (sec): 191.757 Maximum memory used (kb): 913512. Average memory used (kb): N/A Minor page faults: 197031 Major page faults: 0 Voluntary context switches: 2712