vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 23:52:26 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 0.311 0.768 0.536- 6 1.58 4 1.58 5 1.59 3 1.83 2 0.326 0.372 0.522- 10 1.58 8 1.64 7 1.65 11 1.74 3 0.391 0.604 0.522- 9 1.40 1 1.83 4 0.317 0.850 0.401- 1 1.58 5 0.385 0.849 0.650- 1 1.59 6 0.161 0.737 0.578- 1 1.58 7 0.202 0.441 0.606- 2 1.65 8 0.343 0.248 0.628- 2 1.64 9 0.518 0.646 0.484- 3 1.40 10 0.253 0.312 0.395- 2 1.58 11 0.451 0.424 0.413- 2 1.74 12 0.566 0.322 0.512- 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) 0.310535050 0.767762820 0.535949500 0.325759530 0.371511640 0.521779040 0.390782550 0.604280580 0.521800840 0.317211080 0.849764110 0.400807950 0.384733480 0.849008670 0.650276150 0.161193520 0.736523490 0.577600150 0.201858110 0.441120220 0.606084970 0.343488970 0.247838220 0.628452660 0.518386830 0.646202400 0.483968390 0.253270470 0.312355040 0.395030900 0.450954460 0.423997280 0.413375290 0.566229670 0.322387320 0.512144910 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) 0.31053505 0.76776282 0.53594950 0.32575953 0.37151164 0.52177904 0.39078255 0.60428058 0.52180084 0.31721108 0.84976411 0.40080795 0.38473348 0.84900867 0.65027615 0.16119352 0.73652349 0.57760015 0.20185811 0.44112022 0.60608497 0.34348897 0.24783822 0.62845266 0.51838683 0.64620240 0.48396839 0.25327047 0.31235504 0.39503090 0.45095446 0.42399728 0.41337529 0.56622967 0.32238732 0.51214491 position of ions in cartesian coordinates (Angst): 3.10535050 7.67762820 5.35949500 3.25759530 3.71511640 5.21779040 3.90782550 6.04280580 5.21800840 3.17211080 8.49764110 4.00807950 3.84733480 8.49008670 6.50276150 1.61193520 7.36523490 5.77600150 2.01858110 4.41120220 6.06084970 3.43488970 2.47838220 6.28452660 5.18386830 6.46202400 4.83968390 2.53270470 3.12355040 3.95030900 4.50954460 4.23997280 4.13375290 5.66229670 3.22387320 5.12144910 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2266 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.7992535E+03 (-0.2575536E+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 = 1750.24380880 -Hartree energ DENC = -7260.83058704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.77478501 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00525667 eigenvalues EBANDS = -437.74314712 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 799.25347163 eV energy without entropy = 799.25872830 energy(sigma->0) = 799.25522385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.6913197E+03 (-0.6735653E+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 = 1750.24380880 -Hartree energ DENC = -7260.83058704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.77478501 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00707634 eigenvalues EBANDS = -1129.07518401 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 107.93376775 eV energy without entropy = 107.92669141 energy(sigma->0) = 107.93140897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 867 total energy-change (2. order) :-0.1671291E+03 (-0.1664199E+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 = 1750.24380880 -Hartree energ DENC = -7260.83058704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.77478501 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00174903 eigenvalues EBANDS = -1296.19893892 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.19531448 eV energy without entropy = -59.19706350 energy(sigma->0) = -59.19589748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) :-0.4861357E+01 (-0.4847935E+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 = 1750.24380880 -Hartree energ DENC = -7260.83058704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.77478501 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01172843 eigenvalues EBANDS = -1301.07027518 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.05667133 eV energy without entropy = -64.06839976 energy(sigma->0) = -64.06058081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 870 total energy-change (2. order) :-0.8560391E-01 (-0.8545198E-01) number of electron 75.9999918 magnetization augmentation part 12.1029327 magnetization Broyden mixing: rms(total) = 0.20095E+01 rms(broyden)= 0.20054E+01 rms(prec ) = 0.25272E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1750.24380880 -Hartree energ DENC = -7260.83058704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.77478501 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01165542 eigenvalues EBANDS = -1301.15580608 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.14227524 eV energy without entropy = -64.15393066 energy(sigma->0) = -64.14616038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 791 total energy-change (2. order) : 0.5635394E-01 (-0.1170111E+02) number of electron 75.9999911 magnetization augmentation part 10.9038915 magnetization Broyden mixing: rms(total) = 0.19992E+01 rms(broyden)= 0.19919E+01 rms(prec ) = 0.25608E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5052 0.5052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1750.24380880 -Hartree energ DENC = -7366.45011288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.77711853 PAW double counting = 6405.67258275 -6420.67314547 entropy T*S EENTRO = 0.02196779 eigenvalues EBANDS = -1199.41064462 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.08592130 eV energy without entropy = -64.10788909 energy(sigma->0) = -64.09324390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.5861732E+01 (-0.1649369E+01) number of electron 75.9999912 magnetization augmentation part 11.1621561 magnetization Broyden mixing: rms(total) = 0.78127E+00 rms(broyden)= 0.77713E+00 rms(prec ) = 0.88697E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8070 1.1355 0.4785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1750.24380880 -Hartree energ DENC = -7359.23731077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.41271124 PAW double counting = 6835.75241140 -6849.55949337 entropy T*S EENTRO = 0.02119894 eigenvalues EBANDS = -1201.59001977 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.22418975 eV energy without entropy = -58.24538869 energy(sigma->0) = -58.23125606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) : 0.6561380E-01 (-0.2714899E+00) number of electron 75.9999911 magnetization augmentation part 11.1046611 magnetization Broyden mixing: rms(total) = 0.55057E+00 rms(broyden)= 0.54968E+00 rms(prec ) = 0.66498E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9452 1.6405 0.7932 0.4018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1750.24380880 -Hartree energ DENC = -7363.47174153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.79176991 PAW double counting = 7591.59720841 -7604.56912293 entropy T*S EENTRO = 0.03289316 eigenvalues EBANDS = -1198.51589555 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.15857594 eV energy without entropy = -58.19146910 energy(sigma->0) = -58.16954033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.2909822E+00 (-0.6567752E+00) number of electron 75.9999916 magnetization augmentation part 11.2594630 magnetization Broyden mixing: rms(total) = 0.82764E+00 rms(broyden)= 0.82227E+00 rms(prec ) = 0.11971E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8282 1.7420 0.6173 0.6173 0.3363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1750.24380880 -Hartree energ DENC = -7367.43106438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.07878572 PAW double counting = 8140.85326138 -8153.23428795 entropy T*S EENTRO = 0.01214172 eigenvalues EBANDS = -1195.70470720 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.44955813 eV energy without entropy = -58.46169984 energy(sigma->0) = -58.45360536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 913 total energy-change (2. order) : 0.3859616E+00 (-0.4911081E+00) number of electron 75.9999912 magnetization augmentation part 11.0371738 magnetization Broyden mixing: rms(total) = 0.51444E+00 rms(broyden)= 0.50499E+00 rms(prec ) = 0.69490E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8945 2.0854 1.0558 0.5776 0.5243 0.2293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1750.24380880 -Hartree energ DENC = -7369.73229914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.24237679 PAW double counting = 8219.45787453 -8231.80733075 entropy T*S EENTRO = 0.05035030 eigenvalues EBANDS = -1193.25088081 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.06359649 eV energy without entropy = -58.11394679 energy(sigma->0) = -58.08037992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.6399218E-02 (-0.1565543E+00) number of electron 75.9999913 magnetization augmentation part 11.1731758 magnetization Broyden mixing: rms(total) = 0.31899E+00 rms(broyden)= 0.31462E+00 rms(prec ) = 0.46585E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8976 2.2209 1.1353 0.7922 0.5057 0.5057 0.2259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1750.24380880 -Hartree energ DENC = -7370.24271857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29263151 PAW double counting = 8447.48698796 -8459.46663538 entropy T*S EENTRO = 0.04880927 eigenvalues EBANDS = -1193.16538308 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.06999570 eV energy without entropy = -58.11880498 energy(sigma->0) = -58.08626546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2804212E-01 (-0.1373245E+00) number of electron 75.9999911 magnetization augmentation part 11.0515636 magnetization Broyden mixing: rms(total) = 0.43172E+00 rms(broyden)= 0.42780E+00 rms(prec ) = 0.60833E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9395 2.3022 1.4917 0.9810 0.5810 0.5810 0.4266 0.2128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1750.24380880 -Hartree energ DENC = -7371.50440592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.37286430 PAW double counting = 8483.40783235 -8495.33016331 entropy T*S EENTRO = 0.04877602 eigenvalues EBANDS = -1192.06925385 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.09803783 eV energy without entropy = -58.14681385 energy(sigma->0) = -58.11429650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1001 total energy-change (2. order) : 0.5343190E-01 (-0.7783142E-01) number of electron 75.9999913 magnetization augmentation part 11.1419762 magnetization Broyden mixing: rms(total) = 0.16044E+00 rms(broyden)= 0.15495E+00 rms(prec ) = 0.22735E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9679 2.3822 1.8783 0.9172 0.7810 0.5824 0.5824 0.4074 0.2124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1750.24380880 -Hartree energ DENC = -7371.79378245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.39755129 PAW double counting = 8470.18777958 -8482.07128477 entropy T*S EENTRO = 0.04518654 eigenvalues EBANDS = -1191.78636870 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.04460593 eV energy without entropy = -58.08979247 energy(sigma->0) = -58.05966811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 791 total energy-change (2. order) :-0.2229262E-01 (-0.1508437E-02) number of electron 75.9999913 magnetization augmentation part 11.1323411 magnetization Broyden mixing: rms(total) = 0.92426E-01 rms(broyden)= 0.92396E-01 rms(prec ) = 0.13612E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0652 2.6814 2.1620 0.9914 0.9914 1.0215 0.5544 0.5544 0.4175 0.2125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1750.24380880 -Hartree energ DENC = -7371.90752091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.39161642 PAW double counting = 8454.47949955 -8466.34077461 entropy T*S EENTRO = 0.04332707 eigenvalues EBANDS = -1191.70935865 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.06689855 eV energy without entropy = -58.11022562 energy(sigma->0) = -58.08134091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.7592713E-03 (-0.3493862E-02) number of electron 75.9999912 magnetization augmentation part 11.1127328 magnetization Broyden mixing: rms(total) = 0.32562E-01 rms(broyden)= 0.30645E-01 rms(prec ) = 0.43895E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0764 2.6308 2.2386 1.0884 1.0884 0.9813 0.9813 0.5619 0.5619 0.4185 0.2125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1750.24380880 -Hartree energ DENC = -7371.93022888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.39687877 PAW double counting = 8438.16405485 -8450.01377089 entropy T*S EENTRO = 0.04193078 eigenvalues EBANDS = -1191.70131650 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.06613928 eV energy without entropy = -58.10807006 energy(sigma->0) = -58.08011620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 883 total energy-change (2. order) :-0.7475243E-02 (-0.3065292E-02) number of electron 75.9999913 magnetization augmentation part 11.1316707 magnetization Broyden mixing: rms(total) = 0.86152E-01 rms(broyden)= 0.85731E-01 rms(prec ) = 0.12484E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1530 2.8293 2.2358 2.0961 0.9376 0.9376 0.9745 0.9208 0.5598 0.5598 0.4188 0.2125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1750.24380880 -Hartree energ DENC = -7371.67635572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.38179267 PAW double counting = 8433.35825739 -8445.20951267 entropy T*S EENTRO = 0.04214586 eigenvalues EBANDS = -1191.94625463 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.07361452 eV energy without entropy = -58.11576038 energy(sigma->0) = -58.08766314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) : 0.2167551E-02 (-0.2071926E-02) number of electron 75.9999912 magnetization augmentation part 11.1163234 magnetization Broyden mixing: rms(total) = 0.12766E-01 rms(broyden)= 0.10572E-01 rms(prec ) = 0.14555E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2152 3.3893 2.4604 2.3690 0.9661 0.9661 0.9478 0.9478 0.7861 0.5592 0.5592 0.4189 0.2125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1750.24380880 -Hartree energ DENC = -7371.55362073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.37933559 PAW double counting = 8433.73905326 -8445.59210935 entropy T*S EENTRO = 0.04133098 eigenvalues EBANDS = -1192.06174930 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.07144697 eV energy without entropy = -58.11277794 energy(sigma->0) = -58.08522396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.3552582E-02 (-0.2587861E-04) number of electron 75.9999912 magnetization augmentation part 11.1166399 magnetization Broyden mixing: rms(total) = 0.71290E-02 rms(broyden)= 0.70147E-02 rms(prec ) = 0.98005E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3056 4.1069 2.7844 2.3490 1.3961 0.9495 0.9495 0.9415 0.9415 0.8037 0.5598 0.5598 0.4188 0.2125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1750.24380880 -Hartree energ DENC = -7371.49414067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.37506220 PAW double counting = 8436.47016902 -8448.32480610 entropy T*S EENTRO = 0.04154644 eigenvalues EBANDS = -1192.11914304 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.07499955 eV energy without entropy = -58.11654599 energy(sigma->0) = -58.08884836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.6132674E-03 (-0.1472456E-04) number of electron 75.9999912 magnetization augmentation part 11.1160338 magnetization Broyden mixing: rms(total) = 0.84610E-02 rms(broyden)= 0.84401E-02 rms(prec ) = 0.12226E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3849 4.6896 2.8421 2.4263 2.0068 1.0269 1.0269 0.9561 0.9561 0.8537 0.8537 0.2125 0.5596 0.5596 0.4188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1750.24380880 -Hartree energ DENC = -7371.49513978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.37472582 PAW double counting = 8438.85426817 -8450.71113953 entropy T*S EENTRO = 0.04184411 eigenvalues EBANDS = -1192.11648419 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.07561282 eV energy without entropy = -58.11745693 energy(sigma->0) = -58.08956085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.1947642E-03 (-0.2356018E-04) number of electron 75.9999912 magnetization augmentation part 11.1175917 magnetization Broyden mixing: rms(total) = 0.21322E-02 rms(broyden)= 0.19658E-02 rms(prec ) = 0.27015E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4959 6.1361 2.7989 2.4658 2.3453 0.9759 0.9759 1.1013 1.1013 1.0691 0.8589 0.8589 0.2125 0.5596 0.5596 0.4188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1750.24380880 -Hartree energ DENC = -7371.50199458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.37486271 PAW double counting = 8438.95041293 -8450.80802062 entropy T*S EENTRO = 0.04190446 eigenvalues EBANDS = -1192.10928506 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.07580758 eV energy without entropy = -58.11771204 energy(sigma->0) = -58.08977573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.1766722E-03 (-0.3293981E-05) number of electron 75.9999912 magnetization augmentation part 11.1181404 magnetization Broyden mixing: rms(total) = 0.46102E-02 rms(broyden)= 0.45886E-02 rms(prec ) = 0.65606E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5489 6.8123 2.8804 2.3790 2.3790 1.5665 0.2125 0.4188 0.5596 0.5596 1.2749 0.9720 0.9720 1.0607 1.0607 0.8374 0.8374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1750.24380880 -Hartree energ DENC = -7371.49621622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.37450304 PAW double counting = 8438.54640335 -8450.40391593 entropy T*S EENTRO = 0.04186534 eigenvalues EBANDS = -1192.11493642 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.07598425 eV energy without entropy = -58.11784960 energy(sigma->0) = -58.08993937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) :-0.5636648E-04 (-0.7374962E-05) number of electron 75.9999912 magnetization augmentation part 11.1172561 magnetization Broyden mixing: rms(total) = 0.11549E-02 rms(broyden)= 0.10719E-02 rms(prec ) = 0.15625E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6125 7.3172 2.9703 2.9703 2.2402 2.2402 0.2125 0.4188 0.5596 0.5596 1.1295 1.1295 0.9905 0.9905 1.0642 0.9918 0.8135 0.8135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1750.24380880 -Hartree energ DENC = -7371.49570829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.37456533 PAW double counting = 8438.44899670 -8450.30636952 entropy T*S EENTRO = 0.04182652 eigenvalues EBANDS = -1192.11566395 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.07604062 eV energy without entropy = -58.11786714 energy(sigma->0) = -58.08998279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) :-0.4289352E-04 (-0.2374369E-06) number of electron 75.9999912 magnetization augmentation part 11.1172027 magnetization Broyden mixing: rms(total) = 0.13871E-02 rms(broyden)= 0.13826E-02 rms(prec ) = 0.19886E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6182 7.4918 3.3531 2.5643 2.5643 2.1065 0.2125 1.3247 1.3247 0.4188 0.5596 0.5596 0.9979 0.9979 1.0214 1.0214 0.8673 0.8711 0.8711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1750.24380880 -Hartree energ DENC = -7371.49693765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.37465369 PAW double counting = 8438.44228315 -8450.29945313 entropy T*S EENTRO = 0.04181862 eigenvalues EBANDS = -1192.11476078 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.07608351 eV energy without entropy = -58.11790213 energy(sigma->0) = -58.09002305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 563 total energy-change (2. order) :-0.1228631E-04 (-0.8540389E-06) number of electron 75.9999912 magnetization augmentation part 11.1174990 magnetization Broyden mixing: rms(total) = 0.49927E-03 rms(broyden)= 0.47616E-03 rms(prec ) = 0.69125E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6737 7.8264 3.9488 2.6020 2.3461 2.3461 1.9878 0.2125 0.4188 0.5596 0.5596 1.1162 1.1162 1.0366 1.0366 1.0236 1.0236 0.8507 0.8507 0.9387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1750.24380880 -Hartree energ DENC = -7371.49572981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.37456223 PAW double counting = 8438.37145089 -8450.22858131 entropy T*S EENTRO = 0.04182049 eigenvalues EBANDS = -1192.11593088 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.07609580 eV energy without entropy = -58.11791629 energy(sigma->0) = -58.09003596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 518 total energy-change (2. order) :-0.7702542E-05 (-0.5561588E-07) number of electron 75.9999912 magnetization augmentation part 11.1174990 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1750.24380880 -Hartree energ DENC = -7371.49513600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.37452733 PAW double counting = 8438.38076643 -8450.23785571 entropy T*S EENTRO = 0.04182363 eigenvalues EBANDS = -1192.11654178 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.07610350 eV energy without entropy = -58.11792714 energy(sigma->0) = -58.09004471 -------------------------------------------------------------------------------------------------------- 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 -96.4202 2 -96.5073 3 -76.8585 4 -86.3625 5 -86.3314 6 -86.2648 7 -85.2576 8 -85.0725 9 -87.8889 10 -85.2761 11 -86.8120 12 -84.3254 E-fermi : -7.1596 XC(G=0): -2.1975 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.4472 2.00000 2 -30.9391 2.00000 3 -30.7509 2.00000 4 -30.2949 2.00000 5 -30.2525 2.00000 6 -29.7127 2.00000 7 -29.1720 2.00000 8 -28.8335 2.00000 9 -26.8695 2.00000 10 -20.7610 2.00000 11 -14.8903 2.00000 12 -14.3666 2.00000 13 -13.5360 2.00000 14 -13.3273 2.00000 15 -12.8127 2.00000 16 -12.5305 2.00000 17 -12.4725 2.00000 18 -12.3974 2.00000 19 -12.1241 2.00000 20 -11.5191 2.00000 21 -11.3452 2.00000 22 -11.2903 2.00000 23 -11.1699 2.00000 24 -11.1434 2.00000 25 -10.8247 2.00000 26 -10.6046 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-------------------------------------------------------------------------------------------------------- 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 19.929 27.813 0.003 -0.000 0.002 0.006 -0.001 0.003 27.813 38.823 0.005 -0.001 0.002 0.009 -0.001 0.004 0.003 0.005 4.388 -0.001 0.001 8.190 -0.001 0.002 -0.000 -0.001 -0.001 4.391 0.000 -0.001 8.195 0.000 0.002 0.002 0.001 0.000 4.392 0.002 0.000 8.195 0.006 0.009 8.190 -0.001 0.002 15.293 -0.002 0.004 -0.001 -0.001 -0.001 8.195 0.000 -0.002 15.303 0.000 0.003 0.004 0.002 0.000 8.195 0.004 0.000 15.303 total augmentation occupancy for first ion, spin component: 1 12.550 -6.791 1.268 0.237 -0.751 -0.528 -0.095 0.313 -6.791 3.918 -0.875 -0.158 0.503 0.341 0.059 -0.197 1.268 -0.875 5.136 -0.311 0.803 -1.640 0.132 -0.349 0.237 -0.158 -0.311 6.275 0.095 0.132 -2.151 -0.040 -0.751 0.503 0.803 0.095 5.902 -0.349 -0.040 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------------------------------------------------------------------------------------- Total -11.2907140 -12.6728084 -13.2185503 -1.3845205 1.7725012 3.4626751 in kB -18.0897260 -20.3040864 -21.1784616 -2.2182474 2.8398612 5.5478195 external PRESSURE = -19.8574247 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 ----------------------------------------------------------------------------------------------- 0.249E+02 -.301E+02 -.379E+01 -.257E+02 0.298E+02 0.403E+01 0.423E+00 0.358E+00 -.145E+00 0.113E-02 -.161E-02 -.914E-05 0.139E+01 0.590E+01 -.451E+02 -.114E+02 -.142E+02 0.433E+02 0.952E+01 0.744E+01 0.289E+01 -.123E-02 0.144E-02 0.545E-03 0.803E+02 0.937E+01 -.692E+02 -.966E+02 -.309E+02 0.798E+02 0.162E+02 0.223E+02 -.103E+02 0.241E-03 0.194E-02 0.282E-03 0.378E+02 -.199E+03 0.332E+03 -.359E+02 0.226E+03 -.375E+03 -.193E+01 -.271E+02 0.433E+02 0.878E-03 -.186E-02 0.706E-03 -.136E+03 -.194E+03 -.308E+03 0.159E+03 0.221E+03 0.344E+03 -.234E+02 -.267E+02 -.365E+02 0.254E-03 -.207E-02 -.656E-03 0.383E+03 -.534E+02 -.107E+03 -.431E+03 0.430E+02 0.121E+03 0.483E+02 0.104E+02 -.138E+02 0.213E-02 -.111E-02 -.296E-03 0.335E+03 -.267E+02 -.231E+03 -.368E+03 0.420E+02 0.253E+03 0.348E+02 -.150E+02 -.236E+02 0.646E-03 0.190E-02 -.139E-03 -.159E+01 0.262E+03 -.296E+03 0.557E+01 -.295E+03 0.325E+03 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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 0.632 0.935 0.485 2.052 2 0.588 0.824 0.434 1.847 3 1.068 1.835 0.024 2.927 4 1.477 3.742 0.006 5.225 5 1.477 3.739 0.006 5.222 6 1.477 3.743 0.006 5.226 7 1.478 3.724 0.005 5.206 8 1.477 3.723 0.005 5.206 9 1.497 3.626 0.013 5.136 10 1.475 3.760 0.006 5.241 11 1.501 3.641 0.006 5.148 12 1.501 3.570 0.002 5.072 -------------------------------------------------- tot 15.65 36.86 1.00 53.51 total amount of memory used by VASP MPI-rank0 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 194.826 User time (sec): 193.838 System time (sec): 0.988 Elapsed time (sec): 195.043 Maximum memory used (kb): 913472. Average memory used (kb): N/A Minor page faults: 194065 Major page faults: 0 Voluntary context switches: 3959