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 23:59:29 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 0.310 0.758 0.539- 6 1.57 5 1.59 4 1.59 3 1.82 2 0.318 0.393 0.525- 10 1.59 7 1.61 8 1.63 11 1.88 3 2.06 3 0.378 0.590 0.523- 9 1.44 1 1.82 2 2.06 4 0.318 0.844 0.405- 1 1.59 5 0.385 0.845 0.649- 1 1.59 6 0.159 0.738 0.579- 1 1.57 7 0.190 0.445 0.607- 2 1.61 8 0.353 0.268 0.624- 2 1.63 9 0.509 0.635 0.485- 3 1.44 10 0.253 0.324 0.397- 2 1.59 11 0.468 0.409 0.413- 12 1.67 2 1.88 12 0.583 0.327 0.502- 11 1.67 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) 0.309953910 0.757552780 0.538535290 0.318272620 0.392605710 0.525002070 0.377982560 0.589981890 0.522768250 0.318003500 0.843529540 0.404682130 0.384629730 0.844532370 0.648588180 0.159267890 0.738368320 0.579075730 0.190006000 0.444758710 0.606714710 0.352680850 0.267539500 0.624223380 0.508965060 0.634876630 0.484944140 0.253161760 0.323786330 0.397186500 0.468008820 0.408588570 0.413243450 0.583471040 0.326631440 0.502306920 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) 0.30995391 0.75755278 0.53853529 0.31827262 0.39260571 0.52500207 0.37798256 0.58998189 0.52276825 0.31800350 0.84352954 0.40468213 0.38462973 0.84453237 0.64858818 0.15926789 0.73836832 0.57907573 0.19000600 0.44475871 0.60671471 0.35268085 0.26753950 0.62422338 0.50896506 0.63487663 0.48494414 0.25316176 0.32378633 0.39718650 0.46800882 0.40858857 0.41324345 0.58347104 0.32663144 0.50230692 position of ions in cartesian coordinates (Angst): 3.09953910 7.57552780 5.38535290 3.18272620 3.92605710 5.25002070 3.77982560 5.89981890 5.22768250 3.18003500 8.43529540 4.04682130 3.84629730 8.44532370 6.48588180 1.59267890 7.38368320 5.79075730 1.90006000 4.44758710 6.06714710 3.52680850 2.67539500 6.24223380 5.08965060 6.34876630 4.84944140 2.53161760 3.23786330 3.97186500 4.68008820 4.08588570 4.13243450 5.83471040 3.26631440 5.02306920 -------------------------------------------------------------------------------------------------------- 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 2268 Maximum index for augmentation-charges 4056 (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) : 0.7907665E+03 (-0.2585161E+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 = 1806.59599312 -Hartree energ DENC = -7317.31464008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.96818880 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00298320 eigenvalues EBANDS = -446.29991398 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 790.76647972 eV energy without entropy = 790.76349652 energy(sigma->0) = 790.76548532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.6854976E+03 (-0.6662689E+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 = 1806.59599312 -Hartree energ DENC = -7317.31464008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.96818880 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00259511 eigenvalues EBANDS = -1131.79709772 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 105.26890788 eV energy without entropy = 105.26631277 energy(sigma->0) = 105.26804285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.1638173E+03 (-0.1633749E+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 = 1806.59599312 -Hartree energ DENC = -7317.31464008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.96818880 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01251962 eigenvalues EBANDS = -1295.62428033 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.54835022 eV energy without entropy = -58.56086984 energy(sigma->0) = -58.55252342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.4384173E+01 (-0.4354570E+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 = 1806.59599312 -Hartree energ DENC = -7317.31464008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.96818880 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.04874526 eigenvalues EBANDS = -1300.04467920 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.93252345 eV energy without entropy = -62.98126871 energy(sigma->0) = -62.94877187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.1025854E+00 (-0.1024401E+00) number of electron 75.9999781 magnetization augmentation part 11.9199075 magnetization Broyden mixing: rms(total) = 0.18390E+01 rms(broyden)= 0.18340E+01 rms(prec ) = 0.21396E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.59599312 -Hartree energ DENC = -7317.31464008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.96818880 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.04762433 eigenvalues EBANDS = -1300.14614368 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.03510886 eV energy without entropy = -63.08273318 energy(sigma->0) = -63.05098363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.4342329E+01 (-0.1954375E+01) number of electron 75.9999799 magnetization augmentation part 11.0829005 magnetization Broyden mixing: rms(total) = 0.12008E+01 rms(broyden)= 0.11984E+01 rms(prec ) = 0.13548E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0174 1.0174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.59599312 -Hartree energ DENC = -7407.21990909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.04364285 PAW double counting = 6381.47005525 -6395.78021289 entropy T*S EENTRO = 0.01168846 eigenvalues EBANDS = -1209.54654184 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.69278035 eV energy without entropy = -58.70446881 energy(sigma->0) = -58.69667651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.2680782E+01 (-0.4367304E+01) number of electron 75.9999795 magnetization augmentation part 11.4404679 magnetization Broyden mixing: rms(total) = 0.15011E+01 rms(broyden)= 0.14934E+01 rms(prec ) = 0.21557E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8211 1.3139 0.3283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.59599312 -Hartree energ DENC = -7409.89828665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.32181032 PAW double counting = 7276.64625760 -7289.72529187 entropy T*S EENTRO = 0.01176592 eigenvalues EBANDS = -1211.05831503 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.37356280 eV energy without entropy = -61.38532873 energy(sigma->0) = -61.37748478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) : 0.3076884E+01 (-0.1257991E+01) number of electron 75.9999793 magnetization augmentation part 11.0470913 magnetization Broyden mixing: rms(total) = 0.57278E+00 rms(broyden)= 0.55938E+00 rms(prec ) = 0.69731E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9467 1.6005 0.9987 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.59599312 -Hartree energ DENC = -7421.29460085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.10157729 PAW double counting = 7755.12823699 -7768.12397875 entropy T*S EENTRO = 0.01302891 eigenvalues EBANDS = -1197.44943911 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.29667861 eV energy without entropy = -58.30970752 energy(sigma->0) = -58.30102158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2602971E-01 (-0.1423008E+00) number of electron 75.9999796 magnetization augmentation part 11.1397615 magnetization Broyden mixing: rms(total) = 0.17946E+00 rms(broyden)= 0.17828E+00 rms(prec ) = 0.23078E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9650 1.8602 1.0881 0.6694 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.59599312 -Hartree energ DENC = -7421.48830328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.17505145 PAW double counting = 8237.65667598 -8249.99433013 entropy T*S EENTRO = 0.03873127 eigenvalues EBANDS = -1197.98697109 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.27064890 eV energy without entropy = -58.30938016 energy(sigma->0) = -58.28355932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.8175103E-02 (-0.1920345E-01) number of electron 75.9999795 magnetization augmentation part 11.1014890 magnetization Broyden mixing: rms(total) = 0.17780E+00 rms(broyden)= 0.17698E+00 rms(prec ) = 0.23175E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1097 2.1910 0.2400 1.3205 1.0163 0.7805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.59599312 -Hartree energ DENC = -7423.53188181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.32040333 PAW double counting = 8441.83984820 -8453.91208500 entropy T*S EENTRO = 0.04725228 eigenvalues EBANDS = -1196.35450771 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.26247379 eV energy without entropy = -58.30972608 energy(sigma->0) = -58.27822456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.9625826E-01 (-0.1495748E+00) number of electron 75.9999793 magnetization augmentation part 11.2327495 magnetization Broyden mixing: rms(total) = 0.65404E+00 rms(broyden)= 0.65020E+00 rms(prec ) = 0.94383E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0424 2.4305 1.4680 1.0737 0.6319 0.2379 0.4124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.59599312 -Hartree energ DENC = -7425.04631885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.42540370 PAW double counting = 8502.82015274 -8514.75551058 entropy T*S EENTRO = 0.04112834 eigenvalues EBANDS = -1195.17208432 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.35873205 eV energy without entropy = -58.39986039 energy(sigma->0) = -58.37244150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 913 total energy-change (2. order) : 0.1633686E+00 (-0.1422978E+00) number of electron 75.9999795 magnetization augmentation part 11.0973793 magnetization Broyden mixing: rms(total) = 0.13428E+00 rms(broyden)= 0.12099E+00 rms(prec ) = 0.16954E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0286 2.4954 1.7315 1.0346 0.7049 0.7049 0.2354 0.2934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.59599312 -Hartree energ DENC = -7425.48564364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.49933561 PAW double counting = 8517.75266785 -8529.64638938 entropy T*S EENTRO = 0.04704138 eigenvalues EBANDS = -1194.69087223 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.19536349 eV energy without entropy = -58.24240487 energy(sigma->0) = -58.21104395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 807 total energy-change (2. order) :-0.6237225E-01 (-0.3074504E-02) number of electron 75.9999795 magnetization augmentation part 11.1157846 magnetization Broyden mixing: rms(total) = 0.26750E-01 rms(broyden)= 0.26586E-01 rms(prec ) = 0.37268E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1019 2.4978 2.2415 0.9445 0.9445 0.8179 0.8179 0.2362 0.3152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.59599312 -Hartree energ DENC = -7425.35955521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.45375006 PAW double counting = 8491.61210045 -8503.48792836 entropy T*S EENTRO = 0.04237798 eigenvalues EBANDS = -1194.84697757 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.25773574 eV energy without entropy = -58.30011372 energy(sigma->0) = -58.27186174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.2343583E-02 (-0.5552545E-03) number of electron 75.9999795 magnetization augmentation part 11.1209050 magnetization Broyden mixing: rms(total) = 0.12111E-01 rms(broyden)= 0.12033E-01 rms(prec ) = 0.18390E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1022 2.6704 2.2759 1.0617 1.0617 0.7532 0.7532 0.7979 0.2361 0.3096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.59599312 -Hartree energ DENC = -7425.16719062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.43978600 PAW double counting = 8451.82357699 -8463.69870984 entropy T*S EENTRO = 0.04122403 eigenvalues EBANDS = -1195.02726280 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.26007933 eV energy without entropy = -58.30130336 energy(sigma->0) = -58.27382067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.1504471E-02 (-0.2388251E-03) number of electron 75.9999795 magnetization augmentation part 11.1160642 magnetization Broyden mixing: rms(total) = 0.31286E-01 rms(broyden)= 0.31189E-01 rms(prec ) = 0.44164E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1420 2.7207 2.3262 1.3360 1.0780 0.9184 0.9184 0.7874 0.7874 0.2361 0.3118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.59599312 -Hartree energ DENC = -7425.17096364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.44138234 PAW double counting = 8450.22648804 -8462.10413479 entropy T*S EENTRO = 0.04248446 eigenvalues EBANDS = -1195.02533712 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.26158380 eV energy without entropy = -58.30406826 energy(sigma->0) = -58.27574528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1318640E-02 (-0.2502566E-03) number of electron 75.9999795 magnetization augmentation part 11.1198044 magnetization Broyden mixing: rms(total) = 0.52130E-02 rms(broyden)= 0.47220E-02 rms(prec ) = 0.79198E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1652 2.8716 2.2820 1.7122 0.9939 0.9939 0.9453 0.9453 0.7626 0.7626 0.2361 0.3115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.59599312 -Hartree energ DENC = -7425.18975967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.44333214 PAW double counting = 8451.05573228 -8462.94128935 entropy T*S EENTRO = 0.04174692 eigenvalues EBANDS = -1195.00116168 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.26290244 eV energy without entropy = -58.30464936 energy(sigma->0) = -58.27681808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) :-0.3450568E-02 (-0.1663643E-02) number of electron 75.9999794 magnetization augmentation part 11.1339665 magnetization Broyden mixing: rms(total) = 0.84537E-01 rms(broyden)= 0.84126E-01 rms(prec ) = 0.12140E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1877 2.9945 2.1835 2.1835 1.0960 1.0960 0.9133 0.9133 0.8331 0.7457 0.7457 0.2361 0.3115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.59599312 -Hartree energ DENC = -7425.10527534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.43878753 PAW double counting = 8455.09673644 -8466.98247344 entropy T*S EENTRO = 0.03865117 eigenvalues EBANDS = -1195.08127627 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.26635301 eV energy without entropy = -58.30500417 energy(sigma->0) = -58.27923673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.3437530E-02 (-0.8901944E-03) number of electron 75.9999795 magnetization augmentation part 11.1236105 magnetization Broyden mixing: rms(total) = 0.24081E-01 rms(broyden)= 0.23737E-01 rms(prec ) = 0.34115E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2990 4.0714 2.5457 2.1776 0.9786 0.9786 1.1876 1.0456 1.0456 0.7909 0.7587 0.7587 0.2361 0.3115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.59599312 -Hartree energ DENC = -7425.03197720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.43691449 PAW double counting = 8460.61688752 -8472.49941292 entropy T*S EENTRO = 0.04050813 eigenvalues EBANDS = -1195.15433240 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.26291548 eV energy without entropy = -58.30342360 energy(sigma->0) = -58.27641818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2298167E-02 (-0.2767544E-03) number of electron 75.9999795 magnetization augmentation part 11.1183058 magnetization Broyden mixing: rms(total) = 0.10680E-01 rms(broyden)= 0.99429E-02 rms(prec ) = 0.14217E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3533 4.6780 2.6045 2.2052 1.3216 1.3216 0.9197 0.9197 1.0196 1.0196 0.8191 0.7854 0.7854 0.2361 0.3115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.59599312 -Hartree energ DENC = -7425.01085809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.43409368 PAW double counting = 8459.36233900 -8471.24559466 entropy T*S EENTRO = 0.04184213 eigenvalues EBANDS = -1195.17553262 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.26521364 eV energy without entropy = -58.30705577 energy(sigma->0) = -58.27916102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.8864293E-03 (-0.7867845E-05) number of electron 75.9999795 magnetization augmentation part 11.1186855 magnetization Broyden mixing: rms(total) = 0.67256E-02 rms(broyden)= 0.67082E-02 rms(prec ) = 0.95736E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3750 5.0438 2.7811 2.2817 1.4243 0.9837 0.9837 1.2311 1.1340 1.1340 0.2361 0.3115 0.7629 0.7629 0.7775 0.7775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.59599312 -Hartree energ DENC = -7425.03644308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.43468973 PAW double counting = 8459.20480422 -8471.08952740 entropy T*S EENTRO = 0.04176717 eigenvalues EBANDS = -1195.14988763 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.26610007 eV energy without entropy = -58.30786724 energy(sigma->0) = -58.28002246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 795 total energy-change (2. order) :-0.2150953E-03 (-0.9157922E-04) number of electron 75.9999795 magnetization augmentation part 11.1218789 magnetization Broyden mixing: rms(total) = 0.12986E-01 rms(broyden)= 0.12874E-01 rms(prec ) = 0.18536E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4710 6.2109 2.7922 2.2987 2.1250 1.2288 1.2288 0.9578 0.9578 0.2361 0.3115 0.9499 0.9499 0.9790 0.7699 0.7699 0.7707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.59599312 -Hartree energ DENC = -7425.03601382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.43409117 PAW double counting = 8459.70553825 -8471.59050059 entropy T*S EENTRO = 0.04105673 eigenvalues EBANDS = -1195.14898382 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.26631517 eV energy without entropy = -58.30737190 energy(sigma->0) = -58.28000074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.1610956E-05 (-0.3877016E-04) number of electron 75.9999795 magnetization augmentation part 11.1197989 magnetization Broyden mixing: rms(total) = 0.10550E-02 rms(broyden)= 0.64347E-03 rms(prec ) = 0.86182E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5464 6.9954 3.1276 2.5171 2.0536 1.6818 0.9749 0.9749 1.1005 1.1005 0.2361 0.3115 1.0707 1.0707 0.7712 0.7712 0.8220 0.7088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.59599312 -Hartree energ DENC = -7425.03177498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.43377500 PAW double counting = 8459.36931704 -8471.25360430 entropy T*S EENTRO = 0.04149484 eigenvalues EBANDS = -1195.15402130 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.26631678 eV energy without entropy = -58.30781162 energy(sigma->0) = -58.28014839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.1104290E-03 (-0.2904570E-05) number of electron 75.9999795 magnetization augmentation part 11.1193267 magnetization Broyden mixing: rms(total) = 0.26618E-02 rms(broyden)= 0.26250E-02 rms(prec ) = 0.38095E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5542 7.2109 3.1810 2.5655 1.9039 1.9039 0.2361 0.3115 0.9643 0.9643 1.3736 1.1303 1.1303 0.7705 0.7705 0.9823 0.9823 0.8670 0.7268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.59599312 -Hartree energ DENC = -7425.03854593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.43392627 PAW double counting = 8458.96415188 -8470.84863719 entropy T*S EENTRO = 0.04162978 eigenvalues EBANDS = -1195.14744892 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.26642721 eV energy without entropy = -58.30805699 energy(sigma->0) = -58.28030380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 531 total energy-change (2. order) :-0.2507374E-04 (-0.3534033E-06) number of electron 75.9999795 magnetization augmentation part 11.1194663 magnetization Broyden mixing: rms(total) = 0.18578E-02 rms(broyden)= 0.18577E-02 rms(prec ) = 0.26770E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5973 7.6263 3.8365 2.6611 2.2091 1.8996 0.9638 0.9638 1.1927 1.1927 1.1066 1.1066 0.2361 0.3115 0.9719 0.9719 0.7685 0.7685 0.8385 0.7237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.59599312 -Hartree energ DENC = -7425.04270167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.43406609 PAW double counting = 8458.84941111 -8470.73392293 entropy T*S EENTRO = 0.04160370 eigenvalues EBANDS = -1195.14340549 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.26645228 eV energy without entropy = -58.30805598 energy(sigma->0) = -58.28032018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 556 total energy-change (2. order) :-0.1511155E-04 (-0.1576307E-05) number of electron 75.9999795 magnetization augmentation part 11.1198908 magnetization Broyden mixing: rms(total) = 0.66715E-03 rms(broyden)= 0.62589E-03 rms(prec ) = 0.90512E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6166 7.7123 4.0042 2.6957 2.2392 1.6879 1.6016 1.6016 0.2361 0.9698 0.9698 1.1222 1.1222 0.3115 1.0122 1.0122 0.7697 0.7697 0.9551 0.8324 0.7055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.59599312 -Hartree energ DENC = -7425.04292407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.43399283 PAW double counting = 8458.72461132 -8470.60906534 entropy T*S EENTRO = 0.04150356 eigenvalues EBANDS = -1195.14308261 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.26646739 eV energy without entropy = -58.30797096 energy(sigma->0) = -58.28030191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) :-0.7015154E-05 (-0.6490680E-07) number of electron 75.9999795 magnetization augmentation part 11.1198908 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.59599312 -Hartree energ DENC = -7425.04244920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.43395457 PAW double counting = 8458.75566335 -8470.64002591 entropy T*S EENTRO = 0.04150910 eigenvalues EBANDS = -1195.14362323 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.26647441 eV energy without entropy = -58.30798351 energy(sigma->0) = -58.28031077 -------------------------------------------------------------------------------------------------------- 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 -96.3299 2 -96.3452 3 -76.6708 4 -86.0371 5 -86.0863 6 -86.1083 7 -85.3325 8 -85.1348 9 -87.4355 10 -85.2830 11 -87.2990 12 -85.5016 E-fermi : -7.2387 XC(G=0): -2.1889 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8379 2.00000 2 -31.0983 2.00000 3 -30.7299 2.00000 4 -30.0810 2.00000 5 -29.9622 2.00000 6 -29.9148 2.00000 7 -29.2334 2.00000 8 -28.9699 2.00000 9 -27.5014 2.00000 10 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-0.38484 Local -3864.13479 -8240.95114 -395.04610 302.69755 -42.76667 652.50345 n-local -304.12855 -308.87645 -306.92809 -1.75027 -2.24521 2.04778 augment 147.00402 153.78128 151.24776 0.93753 2.82304 -1.37501 Kinetic 1594.61616 1634.78753 1627.91883 -1.94825 14.88856 0.88065 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.0839987 -17.9894121 -12.6335056 -2.8114237 1.8240419 1.6777657 in kB -14.5541768 -28.8222282 -20.2411162 -4.5043994 2.9224385 2.6880781 external PRESSURE = -21.2058404 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 ----------------------------------------------------------------------------------------------- 0.158E+02 -.253E+02 -.724E+01 -.187E+02 0.271E+02 0.790E+01 0.273E+01 -.147E+01 -.802E+00 0.136E-02 -.260E-02 -.186E-03 0.471E+01 -.102E+02 -.288E+02 -.147E+02 0.269E+01 0.300E+02 0.102E+02 0.711E+01 -.897E+00 -.158E-02 0.299E-02 0.102E-02 0.768E+02 0.145E+01 -.587E+02 -.914E+02 -.137E+02 0.662E+02 0.145E+02 0.125E+02 -.746E+01 -.127E-03 0.333E-02 0.703E-03 0.310E+02 -.212E+03 0.333E+03 -.288E+02 0.240E+03 -.374E+03 -.211E+01 -.284E+02 0.414E+02 0.951E-03 -.305E-02 0.138E-02 -.144E+03 -.208E+03 -.305E+03 0.167E+03 0.237E+03 0.340E+03 -.230E+02 -.290E+02 -.345E+02 -.589E-04 -.338E-02 -.139E-02 0.387E+03 -.759E+02 -.110E+03 -.436E+03 0.698E+02 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0.490E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.09954 7.57553 5.38535 -0.193781 0.299548 -0.134037 3.18273 3.92606 5.25002 0.256301 -0.428250 0.220915 3.77983 5.89982 5.22768 -0.064620 0.184390 0.076159 3.18004 8.43530 4.04682 0.107560 -0.603446 0.155319 3.84630 8.44532 6.48588 0.043341 -0.563449 -0.089497 1.59268 7.38368 5.79076 -0.274058 -0.082624 0.086247 1.90006 4.44759 6.06715 0.070888 0.648229 -0.167955 3.52681 2.67539 6.24223 0.635785 1.324663 -0.729510 5.08965 6.34877 4.84944 -0.275514 -0.491095 0.302057 2.53162 3.23786 3.97186 -0.503042 0.251847 -0.330106 4.68009 4.08589 4.13243 -0.627785 -0.186090 0.483086 5.83471 3.26631 5.02307 0.824926 -0.353722 0.127321 ----------------------------------------------------------------------------------- total drift: 0.004546 0.025425 -0.014335 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -58.2664744068 eV energy without entropy= -58.3079835075 energy(sigma->0) = -58.28031077 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.624 0.929 0.486 2.038 2 0.590 0.840 0.446 1.875 3 1.030 1.900 0.020 2.950 4 1.476 3.741 0.006 5.223 5 1.476 3.741 0.006 5.223 6 1.476 3.750 0.006 5.232 7 1.476 3.745 0.006 5.227 8 1.477 3.729 0.005 5.211 9 1.497 3.624 0.011 5.131 10 1.475 3.752 0.006 5.233 11 1.505 3.594 0.006 5.105 12 1.509 3.536 0.003 5.047 -------------------------------------------------- tot 15.61 36.88 1.01 53.50 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): 202.153 User time (sec): 201.137 System time (sec): 1.016 Elapsed time (sec): 202.273 Maximum memory used (kb): 917748. Average memory used (kb): N/A Minor page faults: 195084 Major page faults: 0 Voluntary context switches: 2810