vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 03:02:43 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.305 0.769 0.542- 6 1.57 4 1.58 5 1.58 3 1.83 2 0.305 0.365 0.505- 8 1.58 10 1.58 11 1.59 7 1.60 3 0.403 0.614 0.550- 9 1.36 1 1.83 4 0.316 0.835 0.399- 1 1.58 5 0.376 0.854 0.655- 1 1.58 6 0.154 0.744 0.577- 1 1.57 7 0.206 0.468 0.577- 2 1.60 8 0.363 0.273 0.618- 2 1.58 9 0.524 0.648 0.498- 3 1.36 10 0.210 0.294 0.400- 2 1.58 11 0.426 0.415 0.413- 2 1.59 12 0.637 0.295 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) 0.305208190 0.768606940 0.542273980 0.305156960 0.365275260 0.504662860 0.402540310 0.614344160 0.550043700 0.316104860 0.834643320 0.399241240 0.375535480 0.854345980 0.654938260 0.153801290 0.743726990 0.576934910 0.206243700 0.467713030 0.577264520 0.362885220 0.272598110 0.618350390 0.523951220 0.647508680 0.498277970 0.209836480 0.294103990 0.400073630 0.425887120 0.414925870 0.413229460 0.637252900 0.294959490 0.511979790 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) 0.30520819 0.76860694 0.54227398 0.30515696 0.36527526 0.50466286 0.40254031 0.61434416 0.55004370 0.31610486 0.83464332 0.39924124 0.37553548 0.85434598 0.65493826 0.15380129 0.74372699 0.57693491 0.20624370 0.46771303 0.57726452 0.36288522 0.27259811 0.61835039 0.52395122 0.64750868 0.49827797 0.20983648 0.29410399 0.40007363 0.42588712 0.41492587 0.41322946 0.63725290 0.29495949 0.51197979 position of ions in cartesian coordinates (Angst): 3.05208190 7.68606940 5.42273980 3.05156960 3.65275260 5.04662860 4.02540310 6.14344160 5.50043700 3.16104860 8.34643320 3.99241240 3.75535480 8.54345980 6.54938260 1.53801290 7.43726990 5.76934910 2.06243700 4.67713030 5.77264520 3.62885220 2.72598110 6.18350390 5.23951220 6.47508680 4.98277970 2.09836480 2.94103990 4.00073630 4.25887120 4.14925870 4.13229460 6.37252900 2.94959490 5.11979790 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 241668. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1620. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2280 Maximum index for augmentation-charges 4054 (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) : 0.7872271E+03 (-0.2594772E+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 = 1485.76384398 -Hartree energ DENC = -6986.12672605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.65235665 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01476334 eigenvalues EBANDS = -459.89104696 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 787.22705962 eV energy without entropy = 787.21229628 energy(sigma->0) = 787.22213851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.6878716E+03 (-0.6723387E+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 = 1485.76384398 -Hartree energ DENC = -6986.12672605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.65235665 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00269742 eigenvalues EBANDS = -1147.74515011 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 99.35549570 eV energy without entropy = 99.35819312 energy(sigma->0) = 99.35639484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 841 total energy-change (2. order) :-0.1612922E+03 (-0.1607772E+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 = 1485.76384398 -Hartree energ DENC = -6986.12672605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.65235665 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00325489 eigenvalues EBANDS = -1309.04326548 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.93666735 eV energy without entropy = -61.93992224 energy(sigma->0) = -61.93775231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.4385741E+01 (-0.4369948E+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 = 1485.76384398 -Hartree energ DENC = -6986.12672605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.65235665 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01163987 eigenvalues EBANDS = -1313.43739112 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.32240802 eV energy without entropy = -66.33404789 energy(sigma->0) = -66.32628797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 873 total energy-change (2. order) :-0.8918905E-01 (-0.8908202E-01) number of electron 75.9999592 magnetization augmentation part 12.0798668 magnetization Broyden mixing: rms(total) = 0.20767E+01 rms(broyden)= 0.20727E+01 rms(prec ) = 0.25600E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1485.76384398 -Hartree energ DENC = -6986.12672605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.65235665 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159624 eigenvalues EBANDS = -1313.52653655 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.41159707 eV energy without entropy = -66.42319331 energy(sigma->0) = -66.41546248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 825 total energy-change (2. order) : 0.1864349E+01 (-0.9503423E+01) number of electron 75.9999660 magnetization augmentation part 10.9961762 magnetization Broyden mixing: rms(total) = 0.20033E+01 rms(broyden)= 0.19997E+01 rms(prec ) = 0.26683E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5261 0.5261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1485.76384398 -Hartree energ DENC = -7085.55275593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.62171722 PAW double counting = 6553.44901330 -6568.39865140 entropy T*S EENTRO = -0.14430024 eigenvalues EBANDS = -1216.01861845 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.54724773 eV energy without entropy = -64.40294750 energy(sigma->0) = -64.49914765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 843 total energy-change (2. order) : 0.3400955E+01 (-0.3762814E+01) number of electron 75.9999619 magnetization augmentation part 11.3002613 magnetization Broyden mixing: rms(total) = 0.10684E+01 rms(broyden)= 0.10641E+01 rms(prec ) = 0.14534E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8484 1.3565 0.3403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1485.76384398 -Hartree energ DENC = -7085.56441485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.31465233 PAW double counting = 7052.31221491 -7066.26672311 entropy T*S EENTRO = 0.01159692 eigenvalues EBANDS = -1213.44996680 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.14629283 eV energy without entropy = -61.15788976 energy(sigma->0) = -61.15015847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 809 total energy-change (2. order) : 0.1754588E+01 (-0.1585034E+00) number of electron 75.9999645 magnetization augmentation part 11.1073599 magnetization Broyden mixing: rms(total) = 0.52812E+00 rms(broyden)= 0.52619E+00 rms(prec ) = 0.67509E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0197 1.7248 1.0275 0.3069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1485.76384398 -Hartree energ DENC = -7095.09552220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.15106848 PAW double counting = 8147.74053478 -8160.94081052 entropy T*S EENTRO = -0.13385792 eigenvalues EBANDS = -1203.60946528 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.39170490 eV energy without entropy = -59.25784697 energy(sigma->0) = -59.34708559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.6993553E+00 (-0.3679158E+00) number of electron 75.9999619 magnetization augmentation part 11.2544896 magnetization Broyden mixing: rms(total) = 0.72934E+00 rms(broyden)= 0.72746E+00 rms(prec ) = 0.11330E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0488 2.1663 0.8679 0.8679 0.2928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1485.76384398 -Hartree energ DENC = -7097.82105656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.28892421 PAW double counting = 8830.42684823 -8842.89572445 entropy T*S EENTRO = 0.01356348 eigenvalues EBANDS = -1202.59996284 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.09106017 eV energy without entropy = -60.10462364 energy(sigma->0) = -60.09558133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.3775249E+00 (-0.6517207E+00) number of electron 75.9999649 magnetization augmentation part 11.0141063 magnetization Broyden mixing: rms(total) = 0.13239E+01 rms(broyden)= 0.13181E+01 rms(prec ) = 0.19656E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8367 2.1087 0.9819 0.7057 0.2959 0.0911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1485.76384398 -Hartree energ DENC = -7100.00638000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58144259 PAW double counting = 9126.60157447 -9138.84780824 entropy T*S EENTRO = -0.09771444 eigenvalues EBANDS = -1200.44099739 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71353525 eV energy without entropy = -59.61582080 energy(sigma->0) = -59.68096377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 910 total energy-change (2. order) : 0.2264745E+00 (-0.6782572E+00) number of electron 75.9999620 magnetization augmentation part 11.2387769 magnetization Broyden mixing: rms(total) = 0.66459E+00 rms(broyden)= 0.65663E+00 rms(prec ) = 0.10300E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8690 2.1784 1.0595 0.7356 0.7356 0.3207 0.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1485.76384398 -Hartree energ DENC = -7100.08492276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57219792 PAW double counting = 9072.34193525 -9084.61208986 entropy T*S EENTRO = 0.06152056 eigenvalues EBANDS = -1200.26204957 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48706070 eV energy without entropy = -59.54858126 energy(sigma->0) = -59.50756756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) : 0.9698364E-01 (-0.4675722E-01) number of electron 75.9999647 magnetization augmentation part 11.0952411 magnetization Broyden mixing: rms(total) = 0.54991E+00 rms(broyden)= 0.54673E+00 rms(prec ) = 0.82762E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9016 2.4083 1.3524 1.0383 0.5251 0.5251 0.3075 0.1545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1485.76384398 -Hartree energ DENC = -7100.14715588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56957632 PAW double counting = 9113.10204930 -9125.31585268 entropy T*S EENTRO = -0.14775842 eigenvalues EBANDS = -1199.94728347 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.39007706 eV energy without entropy = -59.24231864 energy(sigma->0) = -59.34082425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.1209292E-02 (-0.2941645E-01) number of electron 75.9999626 magnetization augmentation part 11.2022031 magnetization Broyden mixing: rms(total) = 0.40863E+00 rms(broyden)= 0.40608E+00 rms(prec ) = 0.64243E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8698 2.3926 1.5728 1.0068 0.5598 0.5598 0.3124 0.3976 0.1566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1485.76384398 -Hartree energ DENC = -7101.58075476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.63176601 PAW double counting = 9148.55480574 -9160.71783329 entropy T*S EENTRO = -0.01622640 eigenvalues EBANDS = -1198.75939141 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.39128635 eV energy without entropy = -59.37505995 energy(sigma->0) = -59.38587755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 903 total energy-change (2. order) :-0.3667640E-02 (-0.6077358E-03) number of electron 75.9999627 magnetization augmentation part 11.1988499 magnetization Broyden mixing: rms(total) = 0.35918E+00 rms(broyden)= 0.35911E+00 rms(prec ) = 0.56747E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9120 2.4098 1.9554 0.9546 0.5440 0.5440 0.6459 0.6898 0.3084 0.1560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1485.76384398 -Hartree energ DENC = -7101.30983325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61470796 PAW double counting = 9122.64435725 -9134.79300604 entropy T*S EENTRO = -0.03013122 eigenvalues EBANDS = -1199.01739644 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.39495399 eV energy without entropy = -59.36482277 energy(sigma->0) = -59.38491025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 851 total energy-change (2. order) : 0.4514878E-03 (-0.1627672E-01) number of electron 75.9999646 magnetization augmentation part 11.1060253 magnetization Broyden mixing: rms(total) = 0.44036E+00 rms(broyden)= 0.43789E+00 rms(prec ) = 0.67082E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8974 2.4865 2.0200 1.0350 0.8120 0.8120 0.5158 0.5158 0.1562 0.3103 0.3103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1485.76384398 -Hartree energ DENC = -7101.03998266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62239824 PAW double counting = 9101.99186124 -9114.12606352 entropy T*S EENTRO = -0.14308775 eigenvalues EBANDS = -1199.19597582 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.39450250 eV energy without entropy = -59.25141476 energy(sigma->0) = -59.34680659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 821 total energy-change (2. order) : 0.1742791E-01 (-0.9218801E-02) number of electron 75.9999632 magnetization augmentation part 11.1695247 magnetization Broyden mixing: rms(total) = 0.12135E+00 rms(broyden)= 0.11866E+00 rms(prec ) = 0.18710E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9118 2.6443 2.1790 1.1479 0.9123 0.6882 0.6882 0.4885 0.4885 0.1562 0.3088 0.3283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1485.76384398 -Hartree energ DENC = -7101.33221675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62828659 PAW double counting = 9101.93344875 -9114.06922696 entropy T*S EENTRO = -0.08051655 eigenvalues EBANDS = -1198.95319745 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.37707460 eV energy without entropy = -59.29655805 energy(sigma->0) = -59.35023575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.1968672E-01 (-0.3365453E-03) number of electron 75.9999631 magnetization augmentation part 11.1797509 magnetization Broyden mixing: rms(total) = 0.20381E+00 rms(broyden)= 0.20357E+00 rms(prec ) = 0.31752E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9193 2.7805 2.1551 1.4041 0.9079 0.9079 0.5325 0.5325 0.5027 0.5027 0.1562 0.3107 0.3383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1485.76384398 -Hartree energ DENC = -7101.23963280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61492055 PAW double counting = 9097.86026563 -9109.99456499 entropy T*S EENTRO = -0.06555624 eigenvalues EBANDS = -1199.06854122 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.39676131 eV energy without entropy = -59.33120507 energy(sigma->0) = -59.37490923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.5798360E-02 (-0.1653020E-03) number of electron 75.9999632 magnetization augmentation part 11.1703937 magnetization Broyden mixing: rms(total) = 0.12608E+00 rms(broyden)= 0.12604E+00 rms(prec ) = 0.19628E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0129 2.9953 2.2078 2.2078 1.0628 1.0628 0.7256 0.7256 0.4936 0.4936 0.1562 0.3100 0.3895 0.3371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1485.76384398 -Hartree energ DENC = -7101.13517239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61455438 PAW double counting = 9099.61174801 -9111.74707840 entropy T*S EENTRO = -0.07985181 eigenvalues EBANDS = -1199.15151052 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.39096295 eV energy without entropy = -59.31111115 energy(sigma->0) = -59.36434569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 873 total energy-change (2. order) :-0.3465907E-02 (-0.1085418E-02) number of electron 75.9999637 magnetization augmentation part 11.1444580 magnetization Broyden mixing: rms(total) = 0.92329E-01 rms(broyden)= 0.91377E-01 rms(prec ) = 0.14192E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0678 3.4636 2.4393 2.4393 1.2405 1.0137 0.8584 0.6734 0.6734 0.4825 0.4825 0.1562 0.3899 0.3106 0.3264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1485.76384398 -Hartree energ DENC = -7100.92757769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60798664 PAW double counting = 9102.35125958 -9114.48989673 entropy T*S EENTRO = -0.11252205 eigenvalues EBANDS = -1199.32002637 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.39442886 eV energy without entropy = -59.28190681 energy(sigma->0) = -59.35692151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 899 total energy-change (2. order) :-0.2831330E-02 (-0.2253668E-03) number of electron 75.9999635 magnetization augmentation part 11.1545256 magnetization Broyden mixing: rms(total) = 0.88021E-02 rms(broyden)= 0.83866E-02 rms(prec ) = 0.12041E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0890 4.0785 2.6199 2.2797 1.3990 0.9981 0.9981 0.7036 0.7036 0.4854 0.4854 0.1562 0.4356 0.3103 0.3404 0.3404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1485.76384398 -Hartree energ DENC = -7100.89668081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60218099 PAW double counting = 9104.91662227 -9117.05636408 entropy T*S EENTRO = -0.10092553 eigenvalues EBANDS = -1199.35844079 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.39726019 eV energy without entropy = -59.29633466 energy(sigma->0) = -59.36361835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 851 total energy-change (2. order) :-0.1101716E-02 (-0.9110925E-05) number of electron 75.9999635 magnetization augmentation part 11.1563706 magnetization Broyden mixing: rms(total) = 0.96640E-02 rms(broyden)= 0.95371E-02 rms(prec ) = 0.14337E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1666 4.9801 2.7621 2.2249 1.5789 1.1420 1.0091 1.0091 0.7170 0.7170 0.4867 0.4867 0.1562 0.4001 0.3105 0.3275 0.3573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1485.76384398 -Hartree energ DENC = -7100.88569621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60067201 PAW double counting = 9105.55754766 -9117.69787398 entropy T*S EENTRO = -0.09867985 eigenvalues EBANDS = -1199.37067930 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.39836191 eV energy without entropy = -59.29968205 energy(sigma->0) = -59.36546862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 739 total energy-change (2. order) :-0.9110570E-03 (-0.8548664E-04) number of electron 75.9999636 magnetization augmentation part 11.1491810 magnetization Broyden mixing: rms(total) = 0.50900E-01 rms(broyden)= 0.50798E-01 rms(prec ) = 0.79278E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2520 5.8609 3.0906 2.3884 2.0016 1.0748 1.0748 1.0990 0.7042 0.7042 0.7728 0.4856 0.4856 0.1562 0.3104 0.3931 0.3295 0.3516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1485.76384398 -Hartree energ DENC = -7100.86994784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60075336 PAW double counting = 9106.16258567 -9118.30396662 entropy T*S EENTRO = -0.10713158 eigenvalues EBANDS = -1199.37791373 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.39927296 eV energy without entropy = -59.29214139 energy(sigma->0) = -59.36356244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) : 0.2424441E-03 (-0.1574336E-03) number of electron 75.9999634 magnetization augmentation part 11.1587680 magnetization Broyden mixing: rms(total) = 0.30661E-01 rms(broyden)= 0.30377E-01 rms(prec ) = 0.47068E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2631 6.1666 2.9791 2.3327 2.3327 1.1481 1.1481 1.0440 0.8428 0.8428 0.6959 0.6959 0.4852 0.4852 0.1562 0.3104 0.3914 0.3301 0.3495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1485.76384398 -Hartree energ DENC = -7100.90977522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60077142 PAW double counting = 9106.86031087 -9119.00215456 entropy T*S EENTRO = -0.09535614 eigenvalues EBANDS = -1199.34917466 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.39903052 eV energy without entropy = -59.30367438 energy(sigma->0) = -59.36724514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 702 total energy-change (2. order) :-0.2585508E-03 (-0.1819857E-04) number of electron 75.9999635 magnetization augmentation part 11.1558015 magnetization Broyden mixing: rms(total) = 0.50198E-02 rms(broyden)= 0.49625E-02 rms(prec ) = 0.77203E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2964 6.5573 3.1083 2.4023 2.4023 1.3374 1.3374 0.9815 0.9815 0.9216 0.7015 0.7015 0.6914 0.4853 0.4853 0.1562 0.3104 0.3905 0.3300 0.3494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1485.76384398 -Hartree energ DENC = -7100.90004093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60067614 PAW double counting = 9106.02929574 -9118.17080177 entropy T*S EENTRO = -0.09920061 eigenvalues EBANDS = -1199.35556540 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.39928907 eV energy without entropy = -59.30008846 energy(sigma->0) = -59.36622220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 611 total energy-change (2. order) :-0.1650724E-03 (-0.7326462E-06) number of electron 75.9999635 magnetization augmentation part 11.1555674 magnetization Broyden mixing: rms(total) = 0.28611E-02 rms(broyden)= 0.28406E-02 rms(prec ) = 0.44819E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3083 7.0059 3.4487 2.5281 2.1719 1.6268 1.2915 0.9451 0.9451 0.9980 0.8893 0.6919 0.6919 0.4852 0.4852 0.1562 0.3104 0.3300 0.3494 0.3886 0.4263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1485.76384398 -Hartree energ DENC = -7100.90136958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60060390 PAW double counting = 9105.88984582 -9118.03109717 entropy T*S EENTRO = -0.09950337 eigenvalues EBANDS = -1199.35428151 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.39945414 eV energy without entropy = -59.29995077 energy(sigma->0) = -59.36628635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.4749616E-04 (-0.2241000E-06) number of electron 75.9999635 magnetization augmentation part 11.1557329 magnetization Broyden mixing: rms(total) = 0.42141E-02 rms(broyden)= 0.42135E-02 rms(prec ) = 0.66112E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3366 7.2368 3.5493 2.7398 2.1685 2.1148 1.1788 1.1788 1.0466 0.9658 0.9658 0.6991 0.6991 0.6712 0.4853 0.4853 0.1562 0.3104 0.3904 0.3299 0.3488 0.3488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1485.76384398 -Hartree energ DENC = -7100.90330626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60060445 PAW double counting = 9105.83364451 -9117.97479692 entropy T*S EENTRO = -0.09929891 eigenvalues EBANDS = -1199.35269628 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.39950164 eV energy without entropy = -59.30020273 energy(sigma->0) = -59.36640200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 583 total energy-change (2. order) :-0.2405805E-04 (-0.8777356E-06) number of electron 75.9999635 magnetization augmentation part 11.1550519 magnetization Broyden mixing: rms(total) = 0.15729E-02 rms(broyden)= 0.15361E-02 rms(prec ) = 0.23501E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3857 7.5261 4.1979 2.7287 2.3530 2.0865 1.1744 1.1744 1.1436 1.1436 1.0818 0.8894 0.6969 0.6969 0.7343 0.4852 0.4852 0.1562 0.3104 0.3906 0.3300 0.3495 0.3506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1485.76384398 -Hartree energ DENC = -7100.90185406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60059499 PAW double counting = 9105.64418355 -9117.78518374 entropy T*S EENTRO = -0.10014944 eigenvalues EBANDS = -1199.35346477 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.39952570 eV energy without entropy = -59.29937626 energy(sigma->0) = -59.36614255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 561 total energy-change (2. order) :-0.1474659E-04 (-0.3203338E-06) number of electron 75.9999635 magnetization augmentation part 11.1554431 magnetization Broyden mixing: rms(total) = 0.17938E-02 rms(broyden)= 0.17889E-02 rms(prec ) = 0.27925E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4153 7.6580 4.3643 2.8369 2.5530 1.9967 1.9967 1.1604 1.1604 1.0469 0.9606 0.9240 0.9240 0.6969 0.6969 0.7208 0.4852 0.4852 0.1562 0.3104 0.3906 0.3300 0.3496 0.3496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1485.76384398 -Hartree energ DENC = -7100.90369978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60055142 PAW double counting = 9105.70569068 -9117.84668645 entropy T*S EENTRO = -0.09966461 eigenvalues EBANDS = -1199.35207947 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.39954044 eV energy without entropy = -59.29987583 energy(sigma->0) = -59.36631891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 543 total energy-change (2. order) :-0.4269436E-05 (-0.1010832E-06) number of electron 75.9999635 magnetization augmentation part 11.1554431 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1485.76384398 -Hartree energ DENC = 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-407.20290 -407.73977 -408.04552 0.21075 -0.04292 -0.34715 Local -3963.68215 -7901.89151 10.52653 81.11677 -250.72134 281.74839 n-local -301.21817 -309.85790 -300.70425 0.10537 1.22259 0.12179 augment 148.41965 154.44971 150.00927 -1.40434 -0.04294 1.21300 Kinetic 1596.34920 1650.35057 1613.46714 -10.67566 -1.47419 10.92543 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.5155927 -8.3466696 -11.0054181 1.2454902 0.5061297 0.0166102 in kB -16.8478443 -13.3728448 -17.6326314 1.9954961 0.8109096 0.0266124 external PRESSURE = -15.9511068 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 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-.574E+01 -.775E+01 0.333E+01 0.183E-02 0.857E-03 -.139E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.05208 7.68607 5.42274 0.047080 0.198472 -0.035865 3.05157 3.65275 5.04663 -0.049890 -0.311379 -0.119994 4.02540 6.14344 5.50044 0.208423 0.171176 0.261147 3.16105 8.34643 3.99241 0.089069 0.026935 -0.001578 3.75535 8.54346 6.54938 -0.045153 0.216946 0.014692 1.53801 7.43727 5.76935 -0.004563 -0.095940 0.067844 2.06244 4.67713 5.77265 0.072785 0.080729 -0.174176 3.62885 2.72598 6.18350 -0.124898 -0.165565 -0.047075 5.23951 6.47509 4.98278 0.087429 0.169127 -0.026711 2.09836 2.94104 4.00074 -0.040365 -0.403771 0.083123 4.25887 4.14926 4.13229 -0.320547 0.162220 -0.050740 6.37253 2.94959 5.11980 0.080629 -0.048948 0.029333 ----------------------------------------------------------------------------------- total drift: 0.014387 -0.025588 0.043269 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.3995447131 eV energy without entropy= -59.2996136284 energy(sigma->0) = -59.36623435 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.638 0.949 0.494 2.081 2 0.610 0.944 0.545 2.100 3 1.086 1.818 0.028 2.932 4 1.477 3.743 0.006 5.226 5 1.477 3.741 0.006 5.225 6 1.477 3.745 0.006 5.228 7 1.476 3.749 0.006 5.230 8 1.476 3.748 0.006 5.230 9 1.497 3.626 0.015 5.138 10 1.474 3.753 0.006 5.233 11 1.479 3.738 0.006 5.223 12 1.495 3.551 0.000 5.046 -------------------------------------------------- tot 15.66 37.11 1.12 53.89 total amount of memory used by VASP MPI-rank0 241668. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1620. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 203.926 User time (sec): 202.702 System time (sec): 1.224 Elapsed time (sec): 204.581 Maximum memory used (kb): 922168. Average memory used (kb): N/A Minor page faults: 210926 Major page faults: 0 Voluntary context switches: 5296