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 03:44:31 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 0.756 0.541- 6 1.57 5 1.58 4 1.58 3 1.84 2 0.318 0.398 0.510- 8 1.60 10 1.61 11 1.64 7 1.65 3 2.07 3 0.383 0.593 0.530- 9 1.37 1 1.84 2 2.07 4 0.319 0.822 0.399- 1 1.58 5 0.379 0.833 0.653- 1 1.58 6 0.146 0.741 0.577- 1 1.57 7 0.199 0.478 0.591- 2 1.65 8 0.366 0.298 0.625- 2 1.60 9 0.515 0.623 0.510- 3 1.37 10 0.222 0.329 0.401- 2 1.61 11 0.449 0.401 0.412- 2 1.64 12 0.629 0.300 0.497- 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) 0.298687290 0.756063930 0.541042530 0.318243430 0.397561590 0.510242380 0.383302920 0.593278420 0.530414930 0.318751000 0.822471180 0.399067290 0.378736570 0.832914710 0.653270110 0.146289810 0.741447030 0.576757100 0.198941200 0.477670070 0.590571640 0.365736880 0.297518210 0.625085480 0.515323980 0.623275410 0.510453890 0.222335440 0.329105740 0.401100790 0.449297070 0.401469780 0.412266960 0.628758150 0.299975760 0.496997620 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) 0.29868729 0.75606393 0.54104253 0.31824343 0.39756159 0.51024238 0.38330292 0.59327842 0.53041493 0.31875100 0.82247118 0.39906729 0.37873657 0.83291471 0.65327011 0.14628981 0.74144703 0.57675710 0.19894120 0.47767007 0.59057164 0.36573688 0.29751821 0.62508548 0.51532398 0.62327541 0.51045389 0.22233544 0.32910574 0.40110079 0.44929707 0.40146978 0.41226696 0.62875815 0.29997576 0.49699762 position of ions in cartesian coordinates (Angst): 2.98687290 7.56063930 5.41042530 3.18243430 3.97561590 5.10242380 3.83302920 5.93278420 5.30414930 3.18751000 8.22471180 3.99067290 3.78736570 8.32914710 6.53270110 1.46289810 7.41447030 5.76757100 1.98941200 4.77670070 5.90571640 3.65736880 2.97518210 6.25085480 5.15323980 6.23275410 5.10453890 2.22335440 3.29105740 4.01100790 4.49297070 4.01469780 4.12266960 6.28758150 2.99975760 4.96997620 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2279 Maximum index for augmentation-charges 4051 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.7944087E+03 (-0.2589060E+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 = 1717.58781041 -Hartree energ DENC = -7220.14261852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.05751847 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00459306 eigenvalues EBANDS = -450.90331934 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 794.40866661 eV energy without entropy = 794.41325968 energy(sigma->0) = 794.41019764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.6922149E+03 (-0.6731347E+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 = 1717.58781041 -Hartree energ DENC = -7220.14261852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.05751847 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00932841 eigenvalues EBANDS = -1143.11346162 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 102.19378898 eV energy without entropy = 102.20311740 energy(sigma->0) = 102.19689845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 810 total energy-change (2. order) :-0.1633061E+03 (-0.1626137E+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 = 1717.58781041 -Hartree energ DENC = -7220.14261852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.05751847 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00145071 eigenvalues EBANDS = -1306.43037363 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.11234390 eV energy without entropy = -61.11379461 energy(sigma->0) = -61.11282747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.4784523E+01 (-0.4770496E+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 = 1717.58781041 -Hartree energ DENC = -7220.14261852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.05751847 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01161323 eigenvalues EBANDS = -1311.22505961 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.89686736 eV energy without entropy = -65.90848059 energy(sigma->0) = -65.90073843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.7781918E-01 (-0.7770513E-01) number of electron 76.0000317 magnetization augmentation part 12.0972974 magnetization Broyden mixing: rms(total) = 0.20604E+01 rms(broyden)= 0.20562E+01 rms(prec ) = 0.26087E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.58781041 -Hartree energ DENC = -7220.14261852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.05751847 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159627 eigenvalues EBANDS = -1311.30286183 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.97468654 eV energy without entropy = -65.98628281 energy(sigma->0) = -65.97855197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 870 total energy-change (2. order) : 0.6783644E+00 (-0.1214867E+02) number of electron 76.0000297 magnetization augmentation part 10.9927166 magnetization Broyden mixing: rms(total) = 0.21251E+01 rms(broyden)= 0.21166E+01 rms(prec ) = 0.27367E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4877 0.4877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.58781041 -Hartree energ DENC = -7318.74005779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.01245019 PAW double counting = 6493.32043481 -6508.29940501 entropy T*S EENTRO = -0.00639986 eigenvalues EBANDS = -1215.90365865 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.29632211 eV energy without entropy = -65.28992225 energy(sigma->0) = -65.29418883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 947 total energy-change (2. order) : 0.5845150E+01 (-0.2152632E+01) number of electron 76.0000294 magnetization augmentation part 11.2777778 magnetization Broyden mixing: rms(total) = 0.10203E+01 rms(broyden)= 0.10099E+01 rms(prec ) = 0.13837E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8105 1.2660 0.3550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.58781041 -Hartree energ DENC = -7317.29606470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.72022217 PAW double counting = 6951.83401045 -6965.80848912 entropy T*S EENTRO = 0.02441064 eigenvalues EBANDS = -1212.24557594 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45117231 eV energy without entropy = -59.47558294 energy(sigma->0) = -59.45930918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.1089052E+01 (-0.2859512E+01) number of electron 76.0000308 magnetization augmentation part 11.0426202 magnetization Broyden mixing: rms(total) = 0.13704E+01 rms(broyden)= 0.13640E+01 rms(prec ) = 0.19358E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6673 1.2557 0.5147 0.2316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.58781041 -Hartree energ DENC = -7323.70805981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.31536340 PAW double counting = 7889.53222228 -7902.71034118 entropy T*S EENTRO = -0.13086502 eigenvalues EBANDS = -1208.15885858 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.54022472 eV energy without entropy = -60.40935971 energy(sigma->0) = -60.49660305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1609948E+01 (-0.3221541E+00) number of electron 76.0000293 magnetization augmentation part 11.0857910 magnetization Broyden mixing: rms(total) = 0.81805E+00 rms(broyden)= 0.80276E+00 rms(prec ) = 0.99557E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8155 1.5574 1.1577 0.3191 0.2278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.58781041 -Hartree energ DENC = -7325.46243507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35022693 PAW double counting = 8047.75386078 -8060.70337280 entropy T*S EENTRO = 0.03706485 eigenvalues EBANDS = -1205.22593600 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93027713 eV energy without entropy = -58.96734198 energy(sigma->0) = -58.94263208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1213515E+01 (-0.2036706E+01) number of electron 76.0000299 magnetization augmentation part 11.3204028 magnetization Broyden mixing: rms(total) = 0.95141E+00 rms(broyden)= 0.94298E+00 rms(prec ) = 0.14275E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7929 1.9975 0.8846 0.5819 0.2501 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.58781041 -Hartree energ DENC = -7326.98704691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35872822 PAW double counting = 8478.74800555 -8491.13901602 entropy T*S EENTRO = 0.01255852 eigenvalues EBANDS = -1205.45733574 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.14379218 eV energy without entropy = -60.15635069 energy(sigma->0) = -60.14797835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) : 0.8109777E+00 (-0.4659294E-01) number of electron 76.0000296 magnetization augmentation part 11.2738852 magnetization Broyden mixing: rms(total) = 0.81172E+00 rms(broyden)= 0.81158E+00 rms(prec ) = 0.12524E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8713 2.1575 1.0730 0.7375 0.7375 0.2610 0.2610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.58781041 -Hartree energ DENC = -7330.71416368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62544533 PAW double counting = 8739.66674206 -8751.95177895 entropy T*S EENTRO = 0.03981031 eigenvalues EBANDS = -1201.31918373 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.33281446 eV energy without entropy = -59.37262477 energy(sigma->0) = -59.34608456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.6801961E-01 (-0.9371638E+00) number of electron 76.0000302 magnetization augmentation part 11.0421549 magnetization Broyden mixing: rms(total) = 0.96262E+00 rms(broyden)= 0.95472E+00 rms(prec ) = 0.14357E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8245 2.1655 1.2410 0.8205 0.4902 0.4902 0.2453 0.3188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.58781041 -Hartree energ DENC = -7331.62268513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.79279307 PAW double counting = 8845.90201148 -8858.08001106 entropy T*S EENTRO = -0.10545104 eigenvalues EBANDS = -1200.47176638 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.26479485 eV energy without entropy = -59.15934381 energy(sigma->0) = -59.22964451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.3593485E+00 (-0.2482091E+00) number of electron 76.0000292 magnetization augmentation part 11.1934895 magnetization Broyden mixing: rms(total) = 0.39628E+00 rms(broyden)= 0.39074E+00 rms(prec ) = 0.59733E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8479 2.3843 1.2881 1.0714 0.5917 0.5917 0.2382 0.3090 0.3090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.58781041 -Hartree energ DENC = -7332.72327738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.79535174 PAW double counting = 8843.17204738 -8855.32065543 entropy T*S EENTRO = 0.03332559 eigenvalues EBANDS = -1199.18255243 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.90544633 eV energy without entropy = -58.93877193 energy(sigma->0) = -58.91655487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 981 total energy-change (2. order) :-0.6853535E-02 (-0.6201551E-02) number of electron 76.0000295 magnetization augmentation part 11.1694373 magnetization Broyden mixing: rms(total) = 0.17179E+00 rms(broyden)= 0.17152E+00 rms(prec ) = 0.26197E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8526 2.3751 1.6178 1.0269 0.6624 0.6624 0.2398 0.4164 0.3364 0.3364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.58781041 -Hartree energ DENC = -7333.14279959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.80508212 PAW double counting = 8868.93130411 -8881.04064689 entropy T*S EENTRO = -0.01668429 eigenvalues EBANDS = -1198.76886951 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.91229987 eV energy without entropy = -58.89561558 energy(sigma->0) = -58.90673844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1108261E+00 (-0.4896697E-01) number of electron 76.0000294 magnetization augmentation part 11.2466042 magnetization Broyden mixing: rms(total) = 0.68315E+00 rms(broyden)= 0.68187E+00 rms(prec ) = 0.10556E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8454 2.2352 2.0247 0.9191 0.5754 0.5754 0.6394 0.6394 0.2376 0.3040 0.3040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.58781041 -Hartree energ DENC = -7332.96179732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.77048604 PAW double counting = 8839.84888701 -8851.94227272 entropy T*S EENTRO = 0.06703245 eigenvalues EBANDS = -1199.12577565 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.02312599 eV energy without entropy = -59.09015844 energy(sigma->0) = -59.04547014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 829 total energy-change (2. order) : 0.1062493E+00 (-0.6750263E-02) number of electron 76.0000295 magnetization augmentation part 11.2171680 magnetization Broyden mixing: rms(total) = 0.46110E+00 rms(broyden)= 0.46104E+00 rms(prec ) = 0.71268E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8736 2.2825 2.2825 1.0040 0.8146 0.8146 0.5693 0.5693 0.2384 0.4065 0.3139 0.3139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.58781041 -Hartree energ DENC = -7332.68030626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.78655434 PAW double counting = 8823.45635982 -8835.53845344 entropy T*S EENTRO = 0.01922168 eigenvalues EBANDS = -1199.28056702 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.91687668 eV energy without entropy = -58.93609836 energy(sigma->0) = -58.92328391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2491038E-01 (-0.1096355E-01) number of electron 76.0000298 magnetization augmentation part 11.1703874 magnetization Broyden mixing: rms(total) = 0.10845E+00 rms(broyden)= 0.10501E+00 rms(prec ) = 0.14666E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9062 2.4570 2.1921 1.0075 1.0075 1.0145 0.5655 0.5655 0.6345 0.5676 0.2383 0.3122 0.3122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.58781041 -Hartree energ DENC = -7332.48651049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.78141320 PAW double counting = 8814.19633732 -8826.26062087 entropy T*S EENTRO = -0.04732936 eigenvalues EBANDS = -1199.39557030 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.89196631 eV energy without entropy = -58.84463694 energy(sigma->0) = -58.87618985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 819 total energy-change (2. order) :-0.2554021E-01 (-0.8019414E-03) number of electron 76.0000298 magnetization augmentation part 11.1620450 magnetization Broyden mixing: rms(total) = 0.44856E-01 rms(broyden)= 0.43487E-01 rms(prec ) = 0.59415E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9343 2.6110 1.7888 1.7888 0.9981 0.9981 0.9962 0.5779 0.5779 0.2383 0.3124 0.3124 0.4728 0.4728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.58781041 -Hartree energ DENC = -7332.53919678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.76847877 PAW double counting = 8816.25178264 -8828.31597509 entropy T*S EENTRO = -0.04991655 eigenvalues EBANDS = -1199.35299371 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.91750651 eV energy without entropy = -58.86758997 energy(sigma->0) = -58.90086767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 899 total energy-change (2. order) :-0.8600839E-02 (-0.1620204E-03) number of electron 76.0000298 magnetization augmentation part 11.1603243 magnetization Broyden mixing: rms(total) = 0.24447E-01 rms(broyden)= 0.23982E-01 rms(prec ) = 0.37254E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9547 2.7124 2.0170 2.0170 1.0115 1.0115 1.0141 0.5751 0.5751 0.6026 0.3124 0.3124 0.2383 0.4836 0.4836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.58781041 -Hartree energ DENC = -7332.54535959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.76308386 PAW double counting = 8820.52292484 -8832.59046634 entropy T*S EENTRO = -0.04939849 eigenvalues EBANDS = -1199.34720584 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.92610735 eV energy without entropy = -58.87670886 energy(sigma->0) = -58.90964119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 883 total energy-change (2. order) :-0.4162905E-02 (-0.1588670E-03) number of electron 76.0000298 magnetization augmentation part 11.1600866 magnetization Broyden mixing: rms(total) = 0.16273E-01 rms(broyden)= 0.16170E-01 rms(prec ) = 0.22075E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0520 3.6160 2.4457 2.1569 1.0619 1.0619 1.0003 0.5754 0.5754 0.7478 0.7478 0.2383 0.3125 0.3125 0.4956 0.4325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.58781041 -Hartree energ DENC = -7332.39574858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.75300908 PAW double counting = 8818.16453626 -8830.23555287 entropy T*S EENTRO = -0.05357604 eigenvalues EBANDS = -1199.48325231 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93027026 eV energy without entropy = -58.87669422 energy(sigma->0) = -58.91241158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 883 total energy-change (2. order) :-0.2446053E-02 (-0.8734072E-03) number of electron 76.0000298 magnetization augmentation part 11.1483969 magnetization Broyden mixing: rms(total) = 0.79513E-01 rms(broyden)= 0.79223E-01 rms(prec ) = 0.12240E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0205 3.7272 2.4973 2.2193 1.0182 1.0182 1.0388 0.5745 0.5745 0.7468 0.7082 0.5242 0.2383 0.3124 0.3124 0.4226 0.3944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.58781041 -Hartree energ DENC = -7332.32516502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.75005164 PAW double counting = 8818.94745747 -8831.02231840 entropy T*S EENTRO = -0.06177614 eigenvalues EBANDS = -1199.54128005 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93271631 eV energy without entropy = -58.87094017 energy(sigma->0) = -58.91212427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) : 0.1538960E-02 (-0.1927327E-03) number of electron 76.0000298 magnetization augmentation part 11.1537507 magnetization Broyden mixing: rms(total) = 0.32936E-01 rms(broyden)= 0.32869E-01 rms(prec ) = 0.49747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0472 3.6990 2.6335 2.2592 1.5052 0.9253 0.9253 0.9818 0.7626 0.7626 0.5726 0.5726 0.2383 0.3124 0.3124 0.4704 0.4704 0.3980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.58781041 -Hartree energ DENC = -7332.35674631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.75049605 PAW double counting = 8820.59119488 -8832.66757039 entropy T*S EENTRO = -0.05575750 eigenvalues EBANDS = -1199.51310828 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93117735 eV energy without entropy = -58.87541985 energy(sigma->0) = -58.91259152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.9286670E-03 (-0.1163780E-03) number of electron 76.0000298 magnetization augmentation part 11.1576608 magnetization Broyden mixing: rms(total) = 0.47993E-02 rms(broyden)= 0.40222E-02 rms(prec ) = 0.49885E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1100 4.6073 2.6013 2.0912 2.0912 1.0421 0.9277 0.9277 0.8473 0.8473 0.5733 0.5733 0.6634 0.2383 0.3124 0.3124 0.5013 0.4110 0.4110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.58781041 -Hartree energ DENC = -7332.37727374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74978201 PAW double counting = 8822.77712744 -8834.85367932 entropy T*S EENTRO = -0.05182326 eigenvalues EBANDS = -1199.49655333 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93210602 eV energy without entropy = -58.88028276 energy(sigma->0) = -58.91483160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.1020350E-02 (-0.4244925E-04) number of electron 76.0000298 magnetization augmentation part 11.1548733 magnetization Broyden mixing: rms(total) = 0.24199E-01 rms(broyden)= 0.24149E-01 rms(prec ) = 0.37311E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1598 5.5359 2.5569 2.2880 2.2880 1.1576 0.9570 0.9570 0.9644 0.5727 0.5727 0.7325 0.7325 0.2383 0.3124 0.3124 0.5209 0.5209 0.4322 0.3831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.58781041 -Hartree energ DENC = -7332.35954028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74890249 PAW double counting = 8822.30790074 -8834.38451680 entropy T*S EENTRO = -0.05559335 eigenvalues EBANDS = -1199.51059337 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93312637 eV energy without entropy = -58.87753302 energy(sigma->0) = -58.91459525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.7595295E-04 (-0.7336229E-04) number of electron 76.0000298 magnetization augmentation part 11.1584594 magnetization Broyden mixing: rms(total) = 0.66605E-02 rms(broyden)= 0.64122E-02 rms(prec ) = 0.97253E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1898 6.2519 2.5230 2.5230 2.0982 0.9616 0.9616 1.1240 1.0571 0.8638 0.8638 0.5730 0.5730 0.7644 0.2383 0.3124 0.3124 0.5195 0.4479 0.4479 0.3779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.58781041 -Hartree energ DENC = -7332.38493828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74935404 PAW double counting = 8823.06030492 -8835.13797282 entropy T*S EENTRO = -0.05178699 eigenvalues EBANDS = -1199.48832547 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93305042 eV energy without entropy = -58.88126343 energy(sigma->0) = -58.91578809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2801438E-03 (-0.4414521E-05) number of electron 76.0000298 magnetization augmentation part 11.1591748 magnetization Broyden mixing: rms(total) = 0.12683E-01 rms(broyden)= 0.12656E-01 rms(prec ) = 0.19612E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2369 6.5617 3.0445 2.7785 1.7940 1.5713 1.3088 0.9688 0.9688 1.0183 0.7681 0.7681 0.5728 0.5728 0.6250 0.2383 0.3124 0.3124 0.5166 0.4477 0.4477 0.3778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.58781041 -Hartree energ DENC = -7332.39221688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74955119 PAW double counting = 8823.44701282 -8835.52487719 entropy T*S EENTRO = -0.05084576 eigenvalues EBANDS = -1199.48226894 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93333056 eV energy without entropy = -58.88248480 energy(sigma->0) = -58.91638197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.8814838E-05 (-0.1973237E-04) number of electron 76.0000298 magnetization augmentation part 11.1573251 magnetization Broyden mixing: rms(total) = 0.28451E-02 rms(broyden)= 0.27107E-02 rms(prec ) = 0.40902E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2846 7.2382 3.4427 2.5608 2.1545 1.8944 1.1620 0.9629 0.9629 0.9596 0.9596 0.7763 0.7763 0.5728 0.5728 0.6392 0.2383 0.3124 0.3124 0.4847 0.4623 0.4377 0.3783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.58781041 -Hartree energ DENC = -7332.38806115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74965381 PAW double counting = 8823.39352872 -8835.47094999 entropy T*S EENTRO = -0.05275218 eigenvalues EBANDS = -1199.48507278 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93333938 eV energy without entropy = -58.88058720 energy(sigma->0) = -58.91575532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 595 total energy-change (2. order) :-0.8683531E-04 (-0.6610629E-06) number of electron 76.0000298 magnetization augmentation part 11.1574442 magnetization Broyden mixing: rms(total) = 0.13837E-02 rms(broyden)= 0.13649E-02 rms(prec ) = 0.20385E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2856 7.4312 3.6384 2.5254 2.0384 2.0384 1.2272 0.9691 0.9691 1.0362 0.8976 0.8976 0.5728 0.5728 0.7273 0.7273 0.6789 0.2383 0.3124 0.3124 0.4912 0.4477 0.4408 0.3783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.58781041 -Hartree energ DENC = -7332.38997624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74949692 PAW double counting = 8823.18746731 -8835.26504885 entropy T*S EENTRO = -0.05242261 eigenvalues EBANDS = -1199.48325694 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93342621 eV energy without entropy = -58.88100360 energy(sigma->0) = -58.91595201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 491 total energy-change (2. order) :-0.1242758E-04 (-0.1579212E-06) number of electron 76.0000298 magnetization augmentation part 11.1575336 magnetization Broyden mixing: rms(total) = 0.68562E-03 rms(broyden)= 0.68453E-03 rms(prec ) = 0.10145E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3360 7.6057 3.7363 2.6595 2.6595 1.7826 1.7826 0.9691 0.9691 1.1043 1.1043 0.9054 0.9054 0.5728 0.5728 0.7405 0.7405 0.6391 0.2383 0.3124 0.3124 0.4887 0.4425 0.4425 0.3783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.58781041 -Hartree energ DENC = -7332.39095812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74948083 PAW double counting = 8823.05283724 -8835.13045177 entropy T*S EENTRO = -0.05238857 eigenvalues EBANDS = -1199.48227244 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93343864 eV energy without entropy = -58.88105007 energy(sigma->0) = -58.91597578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 580 total energy-change (2. order) :-0.1483648E-04 (-0.2461250E-06) number of electron 76.0000298 magnetization augmentation part 11.1576815 magnetization Broyden mixing: rms(total) = 0.40885E-03 rms(broyden)= 0.40063E-03 rms(prec ) = 0.61361E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3585 7.7003 4.0902 2.7951 2.7951 2.0736 1.6743 1.2632 0.9687 0.9687 0.9976 0.9976 0.5728 0.5728 0.8735 0.8735 0.7525 0.7525 0.6249 0.2383 0.3124 0.3124 0.4883 0.4424 0.4424 0.3783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.58781041 -Hartree energ DENC = -7332.39074428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74936856 PAW double counting = 8822.88467099 -8834.96226908 entropy T*S EENTRO = -0.05232414 eigenvalues EBANDS = -1199.48246972 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93345347 eV energy without entropy = -58.88112934 energy(sigma->0) = -58.91601209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3198534E-05 (-0.4680189E-07) number of electron 76.0000298 magnetization augmentation part 11.1576815 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1717.58781041 -Hartree energ DENC = -7332.39080026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74936935 PAW double counting = 8822.92134985 -8834.99891505 entropy T*S EENTRO = -0.05240793 eigenvalues EBANDS = -1199.48236684 atomic energy EATOM = 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-.144E-02 0.275E-03 -.486E+02 0.276E+03 -.333E+03 0.633E+02 -.307E+03 0.367E+03 -.147E+02 0.310E+02 -.348E+02 0.191E-02 -.130E-02 -.364E-03 -.476E+03 -.144E+03 0.303E+02 0.527E+03 0.151E+03 -.381E+02 -.509E+02 -.715E+01 0.793E+01 0.508E-02 0.238E-03 -.750E-03 0.283E+03 0.210E+03 0.302E+03 -.311E+03 -.231E+03 -.334E+03 0.280E+02 0.205E+02 0.320E+02 -.336E-03 -.110E-02 -.480E-03 -.200E+03 0.845E+02 0.343E+03 0.235E+03 -.847E+02 -.370E+03 -.344E+02 0.218E+00 0.264E+02 0.383E-02 -.343E-02 0.283E-04 -.296E+03 0.149E+03 -.869E+01 0.298E+03 -.150E+03 0.875E+01 -.132E+01 0.797E+00 -.564E-01 0.104E-02 -.992E-03 -.150E-03 ----------------------------------------------------------------------------------------------- 0.173E+01 -.822E+01 -.246E+01 0.114E-12 0.142E-12 -.995E-13 -.172E+01 0.820E+01 0.248E+01 0.883E-02 -.423E-02 -.139E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.98687 7.56064 5.41043 0.101725 -0.075259 -0.000677 3.18243 3.97562 5.10242 -0.337374 -0.165617 0.359579 3.83303 5.93278 5.30415 0.057334 -0.103912 -0.049073 3.18751 8.22471 3.99067 -0.043555 -0.011444 0.095011 3.78737 8.32915 6.53270 -0.096727 0.017866 -0.034949 1.46290 7.41447 5.76757 0.150405 0.075967 -0.049674 1.98941 4.77670 5.90572 -0.158154 -0.063945 -0.069435 3.65737 2.97518 6.25085 0.024796 0.184645 -0.124206 5.15324 6.23275 5.10454 0.003169 0.118412 0.088038 2.22335 3.29106 4.01101 -0.033461 0.024338 0.096769 4.49297 4.01470 4.12267 0.281239 0.053586 -0.316020 6.28758 2.99976 4.96998 0.050602 -0.054638 0.004636 ----------------------------------------------------------------------------------- total drift: 0.011175 -0.024191 0.013910 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -58.9334566730 eV energy without entropy= -58.8810487404 energy(sigma->0) = -58.91598736 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.627 0.939 0.493 2.060 2 0.593 0.896 0.506 1.995 3 1.055 1.881 0.027 2.963 4 1.477 3.741 0.006 5.225 5 1.477 3.742 0.006 5.225 6 1.478 3.742 0.007 5.226 7 1.477 3.739 0.005 5.221 8 1.475 3.748 0.006 5.228 9 1.499 3.624 0.014 5.136 10 1.474 3.749 0.006 5.229 11 1.484 3.711 0.006 5.201 12 1.501 3.529 0.000 5.030 -------------------------------------------------- tot 15.62 37.04 1.08 53.74 total amount of memory used by VASP MPI-rank0 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 201.196 User time (sec): 199.412 System time (sec): 1.784 Elapsed time (sec): 201.585 Maximum memory used (kb): 925256. Average memory used (kb): N/A Minor page faults: 216629 Major page faults: 0 Voluntary context switches: 4106