vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 04:15:41 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 0.299 0.755 0.541- 6 1.57 5 1.57 4 1.57 3 1.83 2 0.317 0.398 0.510- 8 1.58 10 1.60 7 1.64 11 1.65 3 2.07 3 0.384 0.592 0.531- 9 1.37 1 1.83 2 2.07 4 0.320 0.820 0.400- 1 1.57 5 0.377 0.833 0.653- 1 1.57 6 0.147 0.741 0.576- 1 1.57 7 0.197 0.479 0.588- 2 1.64 8 0.367 0.303 0.625- 2 1.58 9 0.516 0.623 0.514- 3 1.37 10 0.219 0.329 0.404- 2 1.60 11 0.448 0.403 0.410- 2 1.65 12 0.634 0.296 0.495- 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) 0.299278440 0.754707480 0.541440060 0.316582690 0.398156740 0.509685660 0.383776390 0.592459010 0.530999610 0.319776160 0.820272750 0.399745340 0.376940150 0.833389670 0.653351830 0.146803470 0.741158670 0.576051730 0.197427000 0.479352610 0.587678720 0.367193960 0.302793320 0.625189650 0.515865190 0.622945990 0.514068440 0.218905620 0.328524980 0.403563390 0.448205590 0.403074720 0.410093600 0.633649110 0.295915920 0.495402690 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) 0.29927844 0.75470748 0.54144006 0.31658269 0.39815674 0.50968566 0.38377639 0.59245901 0.53099961 0.31977616 0.82027275 0.39974534 0.37694015 0.83338967 0.65335183 0.14680347 0.74115867 0.57605173 0.19742700 0.47935261 0.58767872 0.36719396 0.30279332 0.62518965 0.51586519 0.62294599 0.51406844 0.21890562 0.32852498 0.40356339 0.44820559 0.40307472 0.41009360 0.63364911 0.29591592 0.49540269 position of ions in cartesian coordinates (Angst): 2.99278440 7.54707480 5.41440060 3.16582690 3.98156740 5.09685660 3.83776390 5.92459010 5.30999610 3.19776160 8.20272750 3.99745340 3.76940150 8.33389670 6.53351830 1.46803470 7.41158670 5.76051730 1.97427000 4.79352610 5.87678720 3.67193960 3.02793320 6.25189650 5.15865190 6.22945990 5.14068440 2.18905620 3.28524980 4.03563390 4.48205590 4.03074720 4.10093600 6.33649110 2.95915920 4.95402690 -------------------------------------------------------------------------------------------------------- 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 4058 (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) : 0.7922884E+03 (-0.2592828E+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 = 1717.31106063 -Hartree energ DENC = -7218.08458219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.12122708 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00036701 eigenvalues EBANDS = -454.87350176 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 792.28843943 eV energy without entropy = 792.28807242 energy(sigma->0) = 792.28831709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.6905701E+03 (-0.6718353E+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 = 1717.31106063 -Hartree energ DENC = -7218.08458219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.12122708 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01146947 eigenvalues EBANDS = -1145.43176629 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 101.71833841 eV energy without entropy = 101.72980788 energy(sigma->0) = 101.72216157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 810 total energy-change (2. order) :-0.1628031E+03 (-0.1621112E+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 = 1717.31106063 -Hartree energ DENC = -7218.08458219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.12122708 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00160815 eigenvalues EBANDS = -1308.24797815 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.08479583 eV energy without entropy = -61.08640398 energy(sigma->0) = -61.08533188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.4854345E+01 (-0.4840228E+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 = 1717.31106063 -Hartree energ DENC = -7218.08458219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.12122708 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01161204 eigenvalues EBANDS = -1313.11232673 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.93914051 eV energy without entropy = -65.95075255 energy(sigma->0) = -65.94301119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.7828727E-01 (-0.7817672E-01) number of electron 76.0000001 magnetization augmentation part 12.0977190 magnetization Broyden mixing: rms(total) = 0.20731E+01 rms(broyden)= 0.20690E+01 rms(prec ) = 0.26167E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.31106063 -Hartree energ DENC = -7218.08458219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.12122708 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159627 eigenvalues EBANDS = -1313.19059822 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.01742778 eV energy without entropy = -66.02902405 energy(sigma->0) = -66.02129320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 870 total energy-change (2. order) : 0.7635679E+00 (-0.1203053E+02) number of electron 76.0000039 magnetization augmentation part 11.0020317 magnetization Broyden mixing: rms(total) = 0.20873E+01 rms(broyden)= 0.20801E+01 rms(prec ) = 0.27075E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5004 0.5004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.31106063 -Hartree energ DENC = -7316.16957749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.07764687 PAW double counting = 6514.41077233 -6529.39416261 entropy T*S EENTRO = -0.05267902 eigenvalues EBANDS = -1218.16942440 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.25385989 eV energy without entropy = -65.20118087 energy(sigma->0) = -65.23630022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 947 total energy-change (2. order) : 0.5618178E+01 (-0.2316673E+01) number of electron 75.9999989 magnetization augmentation part 11.2861842 magnetization Broyden mixing: rms(total) = 0.10408E+01 rms(broyden)= 0.10319E+01 rms(prec ) = 0.14177E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8122 1.2708 0.3536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.31106063 -Hartree energ DENC = -7315.61927675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.78258392 PAW double counting = 6990.94481177 -7004.92116458 entropy T*S EENTRO = 0.02680931 eigenvalues EBANDS = -1213.89301030 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.63568222 eV energy without entropy = -59.66249153 energy(sigma->0) = -59.64461865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.8018379E+00 (-0.2692172E+01) number of electron 76.0000040 magnetization augmentation part 11.0467504 magnetization Broyden mixing: rms(total) = 0.13670E+01 rms(broyden)= 0.13606E+01 rms(prec ) = 0.19339E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6825 1.2691 0.5427 0.2357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.31106063 -Hartree energ DENC = -7322.16715086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.41423865 PAW double counting = 7951.08585839 -7964.28610790 entropy T*S EENTRO = -0.12754458 eigenvalues EBANDS = -1209.40037827 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.43752016 eV energy without entropy = -60.30997557 energy(sigma->0) = -60.39500530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) : 0.1525140E+01 (-0.4584440E+00) number of electron 76.0000008 magnetization augmentation part 11.1524812 magnetization Broyden mixing: rms(total) = 0.54615E+00 rms(broyden)= 0.52833E+00 rms(prec ) = 0.59511E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8575 1.7579 1.0856 0.3744 0.2121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.31106063 -Hartree energ DENC = -7324.12361305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.45107231 PAW double counting = 8135.15647374 -8148.11344515 entropy T*S EENTRO = 0.03025459 eigenvalues EBANDS = -1206.35668743 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.91238057 eV energy without entropy = -58.94263516 energy(sigma->0) = -58.92246544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.6846230E+00 (-0.6300766E+00) number of electron 75.9999992 magnetization augmentation part 11.3029612 magnetization Broyden mixing: rms(total) = 0.86438E+00 rms(broyden)= 0.86076E+00 rms(prec ) = 0.13274E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8085 2.0316 0.8986 0.5711 0.3043 0.2369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.31106063 -Hartree energ DENC = -7326.41678233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.53475606 PAW double counting = 8679.57746204 -8691.92770867 entropy T*S EENTRO = 0.04159140 eigenvalues EBANDS = -1205.44988653 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.59700362 eV energy without entropy = -59.63859501 energy(sigma->0) = -59.61086742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.6706807E+00 (-0.1117148E+00) number of electron 76.0000002 magnetization augmentation part 11.2052058 magnetization Broyden mixing: rms(total) = 0.38976E+00 rms(broyden)= 0.38860E+00 rms(prec ) = 0.58293E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8621 2.1955 0.9880 0.7307 0.7307 0.3007 0.2273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.31106063 -Hartree energ DENC = -7328.97692852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.76517075 PAW double counting = 8856.70290705 -8868.99321264 entropy T*S EENTRO = 0.02195047 eigenvalues EBANDS = -1202.48977442 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.92632288 eV energy without entropy = -58.94827335 energy(sigma->0) = -58.93363970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.2080197E+00 (-0.3179836E+00) number of electron 76.0000031 magnetization augmentation part 11.0566627 magnetization Broyden mixing: rms(total) = 0.92430E+00 rms(broyden)= 0.92014E+00 rms(prec ) = 0.14100E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8229 2.1710 1.2479 0.9496 0.4805 0.2196 0.3458 0.3458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.31106063 -Hartree energ DENC = -7329.94099123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.86866269 PAW double counting = 8945.53400961 -8957.72515077 entropy T*S EENTRO = -0.11330938 eigenvalues EBANDS = -1201.80112793 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13434260 eV energy without entropy = -59.02103322 energy(sigma->0) = -59.09657281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.1473697E+00 (-0.3021641E+00) number of electron 75.9999996 magnetization augmentation part 11.2410262 magnetization Broyden mixing: rms(total) = 0.65769E+00 rms(broyden)= 0.65147E+00 rms(prec ) = 0.10116E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8475 2.3606 1.5264 0.9321 0.5725 0.5725 0.2156 0.3003 0.3003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.31106063 -Hartree energ DENC = -7330.76751767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.86612913 PAW double counting = 8926.76893569 -8938.95605533 entropy T*S EENTRO = 0.06713097 eigenvalues EBANDS = -1201.00916014 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.98697293 eV energy without entropy = -59.05410390 energy(sigma->0) = -59.00934992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 898 total energy-change (2. order) : 0.6167522E-01 (-0.6857589E-01) number of electron 76.0000016 magnetization augmentation part 11.1346201 magnetization Broyden mixing: rms(total) = 0.20797E+00 rms(broyden)= 0.20396E+00 rms(prec ) = 0.30767E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8263 2.4011 1.6909 0.9816 0.6078 0.6078 0.3878 0.2139 0.2730 0.2730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.31106063 -Hartree energ DENC = -7331.21902942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89993154 PAW double counting = 8949.70153080 -8961.83856000 entropy T*S EENTRO = -0.06892585 eigenvalues EBANDS = -1200.44380919 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.92529771 eV energy without entropy = -58.85637186 energy(sigma->0) = -58.90232242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 962 total energy-change (2. order) :-0.6367391E-01 (-0.5374847E-01) number of electron 75.9999999 magnetization augmentation part 11.2268372 magnetization Broyden mixing: rms(total) = 0.52279E+00 rms(broyden)= 0.52112E+00 rms(prec ) = 0.81068E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8657 2.4551 1.9725 0.9524 0.7786 0.7786 0.5673 0.3865 0.2126 0.2766 0.2766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.31106063 -Hartree energ DENC = -7331.45513090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87686161 PAW double counting = 8937.72705380 -8949.85740789 entropy T*S EENTRO = 0.03430209 eigenvalues EBANDS = -1200.35821473 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.98897161 eV energy without entropy = -59.02327370 energy(sigma->0) = -59.00040564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 865 total energy-change (2. order) : 0.5174814E-01 (-0.3028425E-02) number of electron 76.0000003 magnetization augmentation part 11.2054682 magnetization Broyden mixing: rms(total) = 0.33780E+00 rms(broyden)= 0.33777E+00 rms(prec ) = 0.52546E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8546 2.4739 2.1401 0.9723 0.8107 0.8107 0.5237 0.5237 0.3842 0.2127 0.2742 0.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.31106063 -Hartree energ DENC = -7331.37681417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89001857 PAW double counting = 8922.49179132 -8934.61052394 entropy T*S EENTRO = -0.00671907 eigenvalues EBANDS = -1200.36854059 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93722347 eV energy without entropy = -58.93050440 energy(sigma->0) = -58.93498378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 913 total energy-change (2. order) :-0.8775519E-02 (-0.1788680E-03) number of electron 76.0000003 magnetization augmentation part 11.2094136 magnetization Broyden mixing: rms(total) = 0.36303E+00 rms(broyden)= 0.36302E+00 rms(prec ) = 0.56352E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8866 2.6296 2.3460 0.9640 0.8991 0.8991 0.6439 0.6439 0.4645 0.3830 0.2768 0.2768 0.2126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.31106063 -Hartree energ DENC = -7331.29121032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87904569 PAW double counting = 8909.64989955 -8921.76203651 entropy T*S EENTRO = -0.00284102 eigenvalues EBANDS = -1200.46242079 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.94599899 eV energy without entropy = -58.94315797 energy(sigma->0) = -58.94505198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 899 total energy-change (2. order) : 0.1708683E-01 (-0.4640417E-02) number of electron 76.0000008 magnetization augmentation part 11.1794974 magnetization Broyden mixing: rms(total) = 0.12454E+00 rms(broyden)= 0.12347E+00 rms(prec ) = 0.19049E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9574 2.8359 2.1240 1.6868 1.0907 1.0907 0.6890 0.6890 0.5488 0.5488 0.3773 0.2760 0.2760 0.2126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.31106063 -Hartree energ DENC = -7331.15777417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87654999 PAW double counting = 8901.72708912 -8913.83318629 entropy T*S EENTRO = -0.04315165 eigenvalues EBANDS = -1200.54200358 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.92891216 eV energy without entropy = -58.88576051 energy(sigma->0) = -58.91452828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 907 total energy-change (2. order) :-0.1528330E-01 (-0.3665414E-02) number of electron 76.0000013 magnetization augmentation part 11.1539743 magnetization Broyden mixing: rms(total) = 0.80540E-01 rms(broyden)= 0.78670E-01 rms(prec ) = 0.12220E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9728 3.0287 2.1105 2.1105 1.0268 1.0268 0.7246 0.7246 0.6588 0.5304 0.5304 0.3821 0.2126 0.2759 0.2759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.31106063 -Hartree energ DENC = -7331.11545563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.86940662 PAW double counting = 8907.97845712 -8920.08539074 entropy T*S EENTRO = -0.06722276 eigenvalues EBANDS = -1200.56755449 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.94419547 eV energy without entropy = -58.87697271 energy(sigma->0) = -58.92178788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 827 total energy-change (2. order) :-0.6461563E-02 (-0.2545653E-03) number of electron 76.0000012 magnetization augmentation part 11.1607340 magnetization Broyden mixing: rms(total) = 0.22786E-01 rms(broyden)= 0.22717E-01 rms(prec ) = 0.34799E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0402 3.5731 2.4205 2.2965 1.0331 1.0331 1.0629 0.7424 0.7424 0.2126 0.2760 0.2760 0.5312 0.5312 0.3804 0.4919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.31106063 -Hartree energ DENC = -7331.10836293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.86203324 PAW double counting = 8910.35983619 -8922.47088791 entropy T*S EENTRO = -0.06020765 eigenvalues EBANDS = -1200.57663239 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.95065703 eV energy without entropy = -58.89044938 energy(sigma->0) = -58.93058781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 803 total energy-change (2. order) :-0.1876323E-02 (-0.2893597E-03) number of electron 76.0000013 magnetization augmentation part 11.1540042 magnetization Broyden mixing: rms(total) = 0.78848E-01 rms(broyden)= 0.78749E-01 rms(prec ) = 0.12192E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1173 4.6179 2.6781 2.2442 1.3092 1.0906 1.0906 0.7365 0.7365 0.6915 0.5572 0.5572 0.2126 0.2760 0.2760 0.3815 0.4214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.31106063 -Hartree energ DENC = -7331.04825432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85883415 PAW double counting = 8912.25956263 -8924.37350333 entropy T*S EENTRO = -0.06659657 eigenvalues EBANDS = -1200.62614033 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.95253335 eV energy without entropy = -58.88593678 energy(sigma->0) = -58.93033450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) : 0.1351606E-02 (-0.2492993E-03) number of electron 76.0000012 magnetization augmentation part 11.1603351 magnetization Broyden mixing: rms(total) = 0.27187E-01 rms(broyden)= 0.27041E-01 rms(prec ) = 0.41561E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1622 5.4257 2.7858 2.3050 1.7390 1.0017 1.0017 0.9688 0.7153 0.7153 0.5488 0.5488 0.2126 0.2760 0.2760 0.3826 0.4270 0.4270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.31106063 -Hartree energ DENC = -7331.05033837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85730499 PAW double counting = 8914.48218771 -8926.60000845 entropy T*S EENTRO = -0.06098108 eigenvalues EBANDS = -1200.62291096 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.95118175 eV energy without entropy = -58.89020066 energy(sigma->0) = -58.93085472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.1149672E-02 (-0.1029631E-03) number of electron 76.0000011 magnetization augmentation part 11.1644051 magnetization Broyden mixing: rms(total) = 0.76828E-02 rms(broyden)= 0.71179E-02 rms(prec ) = 0.10906E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1757 5.8075 2.6265 2.4491 1.8774 1.0777 1.0777 1.0117 0.7140 0.7140 0.6969 0.5441 0.5441 0.2760 0.2760 0.2126 0.4968 0.3799 0.3799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.31106063 -Hartree energ DENC = -7331.06179645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85650164 PAW double counting = 8915.42261413 -8927.54168622 entropy T*S EENTRO = -0.05714679 eigenvalues EBANDS = -1200.61438216 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.95233142 eV energy without entropy = -58.89518462 energy(sigma->0) = -58.93328249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.6359996E-03 (-0.2642693E-04) number of electron 76.0000012 magnetization augmentation part 11.1621523 magnetization Broyden mixing: rms(total) = 0.11923E-01 rms(broyden)= 0.11896E-01 rms(prec ) = 0.18485E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2471 6.6319 2.8323 2.4521 1.9977 1.2228 1.2228 1.0153 1.0153 0.8107 0.7018 0.7018 0.5391 0.5391 0.2126 0.2760 0.2760 0.4858 0.3808 0.3808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.31106063 -Hartree energ DENC = -7331.06006358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85664798 PAW double counting = 8915.45631228 -8927.57496518 entropy T*S EENTRO = -0.05956438 eigenvalues EBANDS = -1200.61489895 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.95296742 eV energy without entropy = -58.89340303 energy(sigma->0) = -58.93311262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.1080063E-03 (-0.4385190E-04) number of electron 76.0000011 magnetization augmentation part 11.1649455 magnetization Broyden mixing: rms(total) = 0.11633E-01 rms(broyden)= 0.11543E-01 rms(prec ) = 0.17938E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2874 6.6696 2.9406 2.9406 2.4072 1.7294 1.0592 1.0592 0.9740 0.7304 0.7304 0.7892 0.2126 0.2760 0.2760 0.6213 0.5295 0.5295 0.5120 0.3807 0.3807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.31106063 -Hartree energ DENC = -7331.07206798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85653367 PAW double counting = 8915.69107092 -8927.80998176 entropy T*S EENTRO = -0.05660038 eigenvalues EBANDS = -1200.60559431 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.95307542 eV energy without entropy = -58.89647504 energy(sigma->0) = -58.93420863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.8347282E-04 (-0.3077239E-05) number of electron 76.0000011 magnetization augmentation part 11.1643560 magnetization Broyden mixing: rms(total) = 0.65503E-02 rms(broyden)= 0.65500E-02 rms(prec ) = 0.10175E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3101 7.0161 3.4083 2.6037 2.5043 1.7172 1.1050 1.1050 0.9761 0.9761 0.9638 0.7172 0.7172 0.2126 0.2760 0.2760 0.5319 0.5319 0.5560 0.5560 0.3804 0.3804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.31106063 -Hartree energ DENC = -7331.06659021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85632919 PAW double counting = 8915.02455886 -8927.14291199 entropy T*S EENTRO = -0.05721277 eigenvalues EBANDS = -1200.61089639 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.95315890 eV energy without entropy = -58.89594612 energy(sigma->0) = -58.93408797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.3423241E-04 (-0.1738353E-05) number of electron 76.0000011 magnetization augmentation part 11.1638642 magnetization Broyden mixing: rms(total) = 0.24046E-02 rms(broyden)= 0.23866E-02 rms(prec ) = 0.37048E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3531 7.4348 3.7456 2.4995 2.4995 2.0753 1.4722 1.0623 1.0623 1.0652 0.8474 0.8474 0.7185 0.7185 0.2126 0.2760 0.2760 0.5908 0.5325 0.5325 0.5392 0.3805 0.3805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.31106063 -Hartree energ DENC = -7331.06285575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85615818 PAW double counting = 8914.80369656 -8926.92168421 entropy T*S EENTRO = -0.05771970 eigenvalues EBANDS = -1200.61435263 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.95319313 eV energy without entropy = -58.89547343 energy(sigma->0) = -58.93395323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2755020E-04 (-0.7697144E-06) number of electron 76.0000011 magnetization augmentation part 11.1634970 magnetization Broyden mixing: rms(total) = 0.65859E-03 rms(broyden)= 0.60398E-03 rms(prec ) = 0.94262E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3807 7.7366 4.0821 2.7559 2.4203 1.8895 1.4597 1.4597 1.0307 1.0307 0.9431 0.9431 0.8854 0.7141 0.7141 0.2126 0.2760 0.2760 0.5347 0.5347 0.5477 0.5477 0.3805 0.3805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.31106063 -Hartree energ DENC = -7331.06346966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85621721 PAW double counting = 8914.85823900 -8926.97622974 entropy T*S EENTRO = -0.05810177 eigenvalues EBANDS = -1200.61344014 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.95322068 eV energy without entropy = -58.89511891 energy(sigma->0) = -58.93385342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 508 total energy-change (2. order) :-0.1111180E-04 (-0.7467397E-07) number of electron 76.0000011 magnetization augmentation part 11.1634403 magnetization Broyden mixing: rms(total) = 0.10284E-02 rms(broyden)= 0.10251E-02 rms(prec ) = 0.15930E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4005 7.7921 4.2229 2.6161 2.2551 2.2551 2.1397 1.2073 1.0672 1.0672 1.0889 1.0889 0.8369 0.8369 0.7166 0.7166 0.2126 0.2760 0.2760 0.5336 0.5336 0.5561 0.5561 0.3805 0.3805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.31106063 -Hartree energ DENC = -7331.06480374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85624587 PAW double counting = 8914.86056212 -8926.97854075 entropy T*S EENTRO = -0.05815219 eigenvalues EBANDS = -1200.61210752 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.95323179 eV energy without entropy = -58.89507960 energy(sigma->0) = -58.93384773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 513 total energy-change (2. order) :-0.4966801E-05 (-0.2087921E-06) number of electron 76.0000011 magnetization augmentation part 11.1634403 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.31106063 -Hartree energ DENC = -7331.06581105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85621582 PAW double counting = 8914.86253608 -8926.98051959 entropy T*S EENTRO = -0.05794949 eigenvalues EBANDS = -1200.61127294 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.95323676 eV energy without entropy = -58.89528726 energy(sigma->0) = -58.93392026 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 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EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 20.07864 20.07864 20.07864 Ewald 857.66926 2330.09191 -1470.45499 -167.35960 207.48390 -219.80017 Hartree 2562.32037 4169.47278 599.23874 -176.73179 171.64937 -160.11524 E(xc) -407.04335 -407.63732 -408.26055 0.22124 0.12342 -0.27386 Local -4477.72239 -7616.94166 -221.90845 350.69518 -382.53967 377.75060 n-local -301.94013 -312.42634 -303.15255 -1.19287 -0.54296 0.95857 augment 147.03465 155.17802 150.91931 -0.33784 0.70019 -0.09816 Kinetic 1589.44619 1651.48359 1623.22517 -5.22880 3.14064 1.58440 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.1567867 -10.7003792 -10.3146920 0.0655133 0.0148779 0.0061360 in kB -16.2729735 -17.1439049 -16.5259657 0.1049639 0.0238370 0.0098309 external PRESSURE = -16.6476147 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 ----------------------------------------------------------------------------------------------- 0.301E+02 -.502E+02 -.105E+02 -.302E+02 0.516E+02 0.105E+02 0.712E-02 -.144E+01 0.831E-01 0.263E-02 -.462E-02 -.345E-03 0.302E+02 0.350E+02 0.887E+01 -.324E+02 -.414E+02 -.813E+01 0.231E+01 0.651E+01 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-.202E+03 0.881E+02 0.346E+03 0.236E+03 -.881E+02 -.372E+03 -.341E+02 -.818E-02 0.257E+02 -.102E-01 0.120E-01 -.186E-03 -.280E+03 0.145E+03 -.363E+01 0.281E+03 -.146E+03 0.359E+01 -.105E+01 0.602E+00 0.240E-01 -.187E-02 0.235E-02 -.570E-04 ----------------------------------------------------------------------------------------------- 0.125E+00 -.556E+01 0.409E+00 -.114E-12 -.568E-13 0.107E-12 -.892E-01 0.554E+01 -.393E+00 -.174E-01 0.176E-01 0.295E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.99278 7.54707 5.41440 -0.032069 -0.067792 0.012418 3.16583 3.98157 5.09686 0.079638 0.133419 -0.161344 3.83776 5.92459 5.31000 0.033360 -0.069039 0.036698 3.19776 8.20273 3.99745 -0.002851 0.079463 -0.122694 3.76940 8.33390 6.53352 0.044852 0.064152 0.106382 1.46803 7.41159 5.76052 0.027216 0.043225 -0.021469 1.97427 4.79353 5.87679 -0.276883 0.046072 0.077645 3.67194 3.02793 6.25190 0.120118 -0.134785 0.200628 5.15865 6.22946 5.14068 0.069789 0.071252 0.075139 2.18906 3.28525 4.03563 0.033947 -0.113517 -0.043055 4.48206 4.03075 4.10094 -0.096258 -0.016873 -0.145630 6.33649 2.95916 4.95403 -0.000861 -0.035578 -0.014719 ----------------------------------------------------------------------------------- total drift: 0.018655 -0.004760 0.019750 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -58.9532367574 eV energy without entropy= -58.8952872628 energy(sigma->0) = -58.93392026 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.629 0.948 0.502 2.080 2 0.594 0.903 0.513 2.011 3 1.055 1.884 0.028 2.966 4 1.477 3.744 0.006 5.228 5 1.477 3.744 0.006 5.228 6 1.478 3.744 0.007 5.228 7 1.477 3.742 0.005 5.224 8 1.474 3.754 0.006 5.234 9 1.499 3.624 0.014 5.137 10 1.474 3.751 0.006 5.231 11 1.483 3.709 0.005 5.197 12 1.500 3.529 0.000 5.030 -------------------------------------------------- tot 15.62 37.08 1.10 53.79 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): 204.242 User time (sec): 203.162 System time (sec): 1.080 Elapsed time (sec): 204.350 Maximum memory used (kb): 920656. Average memory used (kb): N/A Minor page faults: 208048 Major page faults: 0 Voluntary context switches: 3115