vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 03:02:44 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 0.306 0.770 0.539- 4 1.57 6 1.58 5 1.58 3 1.87 2 0.332 0.349 0.507- 8 1.59 10 1.59 7 1.63 11 1.63 3 0.420 0.622 0.554- 9 1.35 1 1.87 4 0.316 0.836 0.397- 1 1.57 5 0.374 0.855 0.654- 1 1.58 6 0.156 0.739 0.575- 1 1.58 7 0.230 0.457 0.575- 2 1.63 8 0.355 0.253 0.631- 2 1.59 9 0.534 0.663 0.495- 3 1.35 10 0.239 0.273 0.402- 2 1.59 11 0.411 0.454 0.411- 2 1.63 12 0.552 0.301 0.506- 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) 0.306370240 0.770027020 0.539096290 0.331538650 0.348988500 0.507213280 0.419594850 0.622403170 0.554442870 0.316204910 0.835710150 0.397372810 0.373790190 0.855412200 0.653972200 0.155787300 0.738792770 0.575000340 0.230006960 0.456832780 0.575355530 0.355005690 0.252803910 0.631278680 0.533734170 0.663393740 0.494728160 0.239466090 0.273076910 0.402046870 0.410799120 0.454184220 0.410585590 0.552105570 0.301126400 0.506178130 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) 0.30637024 0.77002702 0.53909629 0.33153865 0.34898850 0.50721328 0.41959485 0.62240317 0.55444287 0.31620491 0.83571015 0.39737281 0.37379019 0.85541220 0.65397220 0.15578730 0.73879277 0.57500034 0.23000696 0.45683278 0.57535553 0.35500569 0.25280391 0.63127868 0.53373417 0.66339374 0.49472816 0.23946609 0.27307691 0.40204687 0.41079912 0.45418422 0.41058559 0.55210557 0.30112640 0.50617813 position of ions in cartesian coordinates (Angst): 3.06370240 7.70027020 5.39096290 3.31538650 3.48988500 5.07213280 4.19594850 6.22403170 5.54442870 3.16204910 8.35710150 3.97372810 3.73790190 8.55412200 6.53972200 1.55787300 7.38792770 5.75000340 2.30006960 4.56832780 5.75355530 3.55005690 2.52803910 6.31278680 5.33734170 6.63393740 4.94728160 2.39466090 2.73076910 4.02046870 4.10799120 4.54184220 4.10585590 5.52105570 3.01126400 5.06178130 -------------------------------------------------------------------------------------------------------- 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 2272 Maximum index for augmentation-charges 4049 (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) : 0.7902094E+03 (-0.2593422E+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 = 1746.98011170 -Hartree energ DENC = -7249.12607148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.89092600 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00366906 eigenvalues EBANDS = -455.34579127 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 790.20937455 eV energy without entropy = 790.21304361 energy(sigma->0) = 790.21059757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.6884207E+03 (-0.6711446E+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 = 1746.98011170 -Hartree energ DENC = -7249.12607148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.89092600 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00321213 eigenvalues EBANDS = -1143.77335356 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 101.78869345 eV energy without entropy = 101.78548132 energy(sigma->0) = 101.78762274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 851 total energy-change (2. order) :-0.1636367E+03 (-0.1630915E+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 = 1746.98011170 -Hartree energ DENC = -7249.12607148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.89092600 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00811461 eigenvalues EBANDS = -1307.41495540 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.84800591 eV energy without entropy = -61.85612052 energy(sigma->0) = -61.85071078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.4542229E+01 (-0.4512001E+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 = 1746.98011170 -Hartree energ DENC = -7249.12607148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.89092600 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01164424 eigenvalues EBANDS = -1311.96071415 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.39023503 eV energy without entropy = -66.40187927 energy(sigma->0) = -66.39411644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 878 total energy-change (2. order) :-0.9237300E-01 (-0.9222300E-01) number of electron 75.9999702 magnetization augmentation part 12.0801735 magnetization Broyden mixing: rms(total) = 0.20143E+01 rms(broyden)= 0.20108E+01 rms(prec ) = 0.24398E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1746.98011170 -Hartree energ DENC = -7249.12607148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.89092600 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159633 eigenvalues EBANDS = -1312.05303924 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.48260803 eV energy without entropy = -66.49420436 energy(sigma->0) = -66.48647348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 795 total energy-change (2. order) : 0.4126706E+01 (-0.5644512E+01) number of electron 75.9999704 magnetization augmentation part 10.9844217 magnetization Broyden mixing: rms(total) = 0.21718E+01 rms(broyden)= 0.21640E+01 rms(prec ) = 0.28618E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4674 0.4674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1746.98011170 -Hartree energ DENC = -7350.65537279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.71494944 PAW double counting = 6493.52742678 -6508.44362441 entropy T*S EENTRO = 0.00791027 eigenvalues EBANDS = -1210.21980728 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.35590249 eV energy without entropy = -62.36381276 energy(sigma->0) = -62.35853924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) : 0.6425919E+00 (-0.8170983E+01) number of electron 75.9999715 magnetization augmentation part 11.2954575 magnetization Broyden mixing: rms(total) = 0.10397E+01 rms(broyden)= 0.10288E+01 rms(prec ) = 0.13334E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8168 1.3172 0.3163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1746.98011170 -Hartree energ DENC = -7349.19437665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.56459410 PAW double counting = 6905.03358659 -6919.05190832 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1211.78941840 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.71331060 eV energy without entropy = -61.72490719 energy(sigma->0) = -61.71717613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 929 total energy-change (2. order) : 0.1144586E+01 (-0.1070054E+00) number of electron 75.9999717 magnetization augmentation part 11.2147897 magnetization Broyden mixing: rms(total) = 0.65109E+00 rms(broyden)= 0.65034E+00 rms(prec ) = 0.92054E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1166 0.3382 1.0112 2.0003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1746.98011170 -Hartree energ DENC = -7360.02320504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.27993267 PAW double counting = 7932.80061365 -7946.02415494 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1201.32612331 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.56872489 eV energy without entropy = -60.58032149 energy(sigma->0) = -60.57259042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.4937648E+00 (-0.6474326E+00) number of electron 75.9999702 magnetization augmentation part 11.0085356 magnetization Broyden mixing: rms(total) = 0.14957E+01 rms(broyden)= 0.14888E+01 rms(prec ) = 0.21908E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8500 1.9670 1.0173 0.3329 0.0828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1746.98011170 -Hartree energ DENC = -7364.12100014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.71660893 PAW double counting = 8798.41413124 -8810.68435046 entropy T*S EENTRO = -0.08968533 eigenvalues EBANDS = -1198.02327978 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.07496006 eV energy without entropy = -59.98527473 energy(sigma->0) = -60.04506495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 883 total energy-change (2. order) : 0.4561670E+00 (-0.4872660E+00) number of electron 75.9999719 magnetization augmentation part 11.1904866 magnetization Broyden mixing: rms(total) = 0.36898E+00 rms(broyden)= 0.34854E+00 rms(prec ) = 0.55070E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8775 1.9965 1.0970 0.8221 0.3229 0.1488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1746.98011170 -Hartree energ DENC = -7364.22853776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74420603 PAW double counting = 8764.16232164 -8776.44638553 entropy T*S EENTRO = 0.06299378 eigenvalues EBANDS = -1197.62600671 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.61879307 eV energy without entropy = -59.68178685 energy(sigma->0) = -59.63979100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 878 total energy-change (2. order) :-0.6776517E-01 (-0.3657714E-01) number of electron 75.9999714 magnetization augmentation part 11.1064687 magnetization Broyden mixing: rms(total) = 0.45319E+00 rms(broyden)= 0.45043E+00 rms(prec ) = 0.62261E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8475 1.8939 1.2377 0.7478 0.7478 0.3189 0.1387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1746.98011170 -Hartree energ DENC = -7364.57536037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.72574440 PAW double counting = 8822.37483856 -8834.53453109 entropy T*S EENTRO = -0.07383633 eigenvalues EBANDS = -1197.31602889 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68655824 eV energy without entropy = -59.61272191 energy(sigma->0) = -59.66194613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 987 total energy-change (2. order) :-0.2213385E+00 (-0.1913790E+00) number of electron 75.9999717 magnetization augmentation part 11.2136089 magnetization Broyden mixing: rms(total) = 0.42958E+00 rms(broyden)= 0.42594E+00 rms(prec ) = 0.65743E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9138 2.1844 1.3878 1.1509 0.6078 0.6078 0.3193 0.1384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1746.98011170 -Hartree energ DENC = -7364.65602246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.70216922 PAW double counting = 8805.49596390 -8817.62443569 entropy T*S EENTRO = 0.03961145 eigenvalues EBANDS = -1197.57779862 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.90789670 eV energy without entropy = -59.94750815 energy(sigma->0) = -59.92110051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1024778E+00 (-0.1773874E-01) number of electron 75.9999718 magnetization augmentation part 11.1979563 magnetization Broyden mixing: rms(total) = 0.39367E+00 rms(broyden)= 0.39354E+00 rms(prec ) = 0.59830E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9230 2.3156 1.7224 1.0362 0.6111 0.6111 0.6300 0.3195 0.1384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1746.98011170 -Hartree energ DENC = -7366.16968182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.80416271 PAW double counting = 8846.54695669 -8858.64154027 entropy T*S EENTRO = 0.03553592 eigenvalues EBANDS = -1196.09346760 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.80541888 eV energy without entropy = -59.84095480 energy(sigma->0) = -59.81726418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) : 0.1104238E+00 (-0.4197047E-02) number of electron 75.9999719 magnetization augmentation part 11.1947195 magnetization Broyden mixing: rms(total) = 0.39278E+00 rms(broyden)= 0.39268E+00 rms(prec ) = 0.59490E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9078 2.3168 1.9268 1.0500 0.5772 0.5772 0.6324 0.6324 0.3192 0.1384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1746.98011170 -Hartree energ DENC = -7366.36160668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.83446854 PAW double counting = 8847.43498761 -8859.49956600 entropy T*S EENTRO = 0.05843142 eigenvalues EBANDS = -1195.87432541 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.69499503 eV energy without entropy = -59.75342646 energy(sigma->0) = -59.71447218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.3655544E-01 (-0.1111086E-02) number of electron 75.9999719 magnetization augmentation part 11.1847831 magnetization Broyden mixing: rms(total) = 0.29554E+00 rms(broyden)= 0.29543E+00 rms(prec ) = 0.45034E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9923 2.3106 2.3106 0.6975 0.6975 1.0808 0.9254 0.7213 0.7213 0.3192 0.1384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1746.98011170 -Hartree energ DENC = -7366.20566479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.83205161 PAW double counting = 8834.55034812 -8846.60576623 entropy T*S EENTRO = 0.03252914 eigenvalues EBANDS = -1195.97455294 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65843960 eV energy without entropy = -59.69096874 energy(sigma->0) = -59.66928265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) : 0.1250766E-01 (-0.5861113E-02) number of electron 75.9999715 magnetization augmentation part 11.1424118 magnetization Broyden mixing: rms(total) = 0.10593E+00 rms(broyden)= 0.10067E+00 rms(prec ) = 0.13286E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9742 2.4757 2.2557 1.0626 0.9614 0.9614 0.7036 0.7036 0.1384 0.3193 0.5672 0.5672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1746.98011170 -Hartree energ DENC = -7365.92864465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.81978012 PAW double counting = 8810.57098193 -8822.62586379 entropy T*S EENTRO = -0.04995338 eigenvalues EBANDS = -1196.14484766 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.64593194 eV energy without entropy = -59.59597856 energy(sigma->0) = -59.62928081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) :-0.1758654E-01 (-0.4920629E-03) number of electron 75.9999716 magnetization augmentation part 11.1529013 magnetization Broyden mixing: rms(total) = 0.40898E-01 rms(broyden)= 0.40824E-01 rms(prec ) = 0.48257E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9583 2.6111 2.1335 1.1684 0.9716 0.9716 0.7100 0.7100 0.1384 0.3193 0.5730 0.5730 0.6199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1746.98011170 -Hartree energ DENC = -7365.83509935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.80290256 PAW double counting = 8810.38867057 -8822.43922479 entropy T*S EENTRO = -0.03607287 eigenvalues EBANDS = -1196.25731008 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66351847 eV energy without entropy = -59.62744560 energy(sigma->0) = -59.65149418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.2647336E-02 (-0.2064571E-03) number of electron 75.9999716 magnetization augmentation part 11.1598395 magnetization Broyden mixing: rms(total) = 0.67676E-01 rms(broyden)= 0.67440E-01 rms(prec ) = 0.10191E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0530 2.7263 2.4882 1.9995 0.9936 0.9936 0.9673 0.6876 0.6876 0.1384 0.3193 0.6092 0.6092 0.4691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1746.98011170 -Hartree energ DENC = -7365.75945846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.79856791 PAW double counting = 8814.79189407 -8826.84115048 entropy T*S EENTRO = -0.02575853 eigenvalues EBANDS = -1196.34287581 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66616581 eV energy without entropy = -59.64040728 energy(sigma->0) = -59.65757963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.4799400E-02 (-0.3227240E-03) number of electron 75.9999717 magnetization augmentation part 11.1667922 magnetization Broyden mixing: rms(total) = 0.11956E+00 rms(broyden)= 0.11936E+00 rms(prec ) = 0.17905E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 4.1492 2.3436 2.0949 1.1703 1.1703 0.7027 0.7027 0.9347 0.1384 0.3193 0.6280 0.6280 0.5797 0.5529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1746.98011170 -Hartree energ DENC = -7365.46742681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.78406911 PAW double counting = 8818.14444974 -8830.19484620 entropy T*S EENTRO = -0.01734429 eigenvalues EBANDS = -1196.63248224 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67096521 eV energy without entropy = -59.65362092 energy(sigma->0) = -59.66518378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 979 total energy-change (2. order) :-0.5252938E-02 (-0.5128512E-02) number of electron 75.9999713 magnetization augmentation part 11.1277083 magnetization Broyden mixing: rms(total) = 0.23223E+00 rms(broyden)= 0.23066E+00 rms(prec ) = 0.34765E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1061 4.3737 2.3356 2.1555 1.3615 0.6995 0.6995 1.0673 0.9625 0.1384 0.3193 0.6162 0.6162 0.5466 0.5466 0.1534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1746.98011170 -Hartree energ DENC = -7365.28236434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.78207446 PAW double counting = 8820.85662917 -8832.90240584 entropy T*S EENTRO = -0.08003783 eigenvalues EBANDS = -1196.76272927 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67621815 eV energy without entropy = -59.59618032 energy(sigma->0) = -59.64953887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) : 0.4034408E-02 (-0.1114101E-03) number of electron 75.9999713 magnetization augmentation part 11.1279034 magnetization Broyden mixing: rms(total) = 0.22983E+00 rms(broyden)= 0.22976E+00 rms(prec ) = 0.34575E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1301 4.3074 2.4667 2.2920 1.1899 1.1899 1.0647 0.6833 0.6833 0.6241 0.6241 0.1384 0.3193 0.7648 0.6300 0.6300 0.4742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1746.98011170 -Hartree energ DENC = -7365.22873120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.78269760 PAW double counting = 8824.76902667 -8836.81275128 entropy T*S EENTRO = -0.07811825 eigenvalues EBANDS = -1196.81692276 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67218374 eV energy without entropy = -59.59406549 energy(sigma->0) = -59.64614432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.1111783E-01 (-0.2814609E-02) number of electron 75.9999716 magnetization augmentation part 11.1563294 magnetization Broyden mixing: rms(total) = 0.33563E-01 rms(broyden)= 0.27267E-01 rms(prec ) = 0.40503E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1562 4.9147 2.6512 2.0511 1.2301 1.2301 1.0111 1.0111 0.1384 0.6652 0.6652 0.6430 0.6430 0.3193 0.7772 0.6191 0.6191 0.4666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1746.98011170 -Hartree energ DENC = -7365.28558926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.78392295 PAW double counting = 8826.59695501 -8838.64248231 entropy T*S EENTRO = -0.03414371 eigenvalues EBANDS = -1196.79234409 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66106591 eV energy without entropy = -59.62692220 energy(sigma->0) = -59.64968468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) :-0.1151762E-01 (-0.4798314E-04) number of electron 75.9999716 magnetization augmentation part 11.1554383 magnetization Broyden mixing: rms(total) = 0.19669E-01 rms(broyden)= 0.19394E-01 rms(prec ) = 0.28941E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1938 5.3349 2.7239 1.9741 1.5539 1.1235 1.1235 0.9819 0.9819 0.6609 0.6609 0.6815 0.6815 0.1384 0.8260 0.3193 0.6277 0.6277 0.4667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1746.98011170 -Hartree energ DENC = -7365.27919396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.77650326 PAW double counting = 8823.43126092 -8835.47808640 entropy T*S EENTRO = -0.03625916 eigenvalues EBANDS = -1196.79942368 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67258353 eV energy without entropy = -59.63632437 energy(sigma->0) = -59.66049715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.6736995E-03 (-0.6433413E-04) number of electron 75.9999716 magnetization augmentation part 11.1514524 magnetization Broyden mixing: rms(total) = 0.17761E-01 rms(broyden)= 0.17617E-01 rms(prec ) = 0.26039E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2772 5.7910 2.9717 2.2554 1.8414 1.8414 1.0654 1.0654 0.9133 0.9133 0.1384 0.6668 0.6668 0.6711 0.6711 0.3193 0.7478 0.6287 0.6287 0.4691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1746.98011170 -Hartree energ DENC = -7365.24455483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.77479887 PAW double counting = 8822.37280150 -8834.41903125 entropy T*S EENTRO = -0.04312169 eigenvalues EBANDS = -1196.82676532 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67325723 eV energy without entropy = -59.63013554 energy(sigma->0) = -59.65888333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1395230E-03 (-0.2302989E-04) number of electron 75.9999716 magnetization augmentation part 11.1538634 magnetization Broyden mixing: rms(total) = 0.58619E-02 rms(broyden)= 0.56726E-02 rms(prec ) = 0.81990E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3136 6.2452 3.3812 2.4073 1.8686 1.3335 1.3335 1.1212 1.1212 1.0187 0.1384 0.6613 0.6613 0.6710 0.6710 0.3193 0.7986 0.7986 0.6268 0.6268 0.4688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1746.98011170 -Hartree energ DENC = -7365.27069808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.77591678 PAW double counting = 8822.77413393 -8834.82078032 entropy T*S EENTRO = -0.03887638 eigenvalues EBANDS = -1196.80570817 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67339676 eV energy without entropy = -59.63452038 energy(sigma->0) = -59.66043796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2341844E-03 (-0.3572958E-05) number of electron 75.9999716 magnetization augmentation part 11.1539918 magnetization Broyden mixing: rms(total) = 0.66549E-02 rms(broyden)= 0.66345E-02 rms(prec ) = 0.96758E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3463 6.8078 3.2526 2.5268 2.0218 1.6127 1.6127 1.0166 0.9968 0.9968 0.9018 0.9018 0.1384 0.6609 0.6609 0.6729 0.6729 0.3193 0.7739 0.6277 0.6277 0.4689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1746.98011170 -Hartree energ DENC = -7365.26951154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.77616691 PAW double counting = 8822.50755210 -8834.55483560 entropy T*S EENTRO = -0.03901445 eigenvalues EBANDS = -1196.80660385 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67363094 eV energy without entropy = -59.63461649 energy(sigma->0) = -59.66062612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.6611036E-04 (-0.1658383E-04) number of electron 75.9999716 magnetization augmentation part 11.1516953 magnetization Broyden mixing: rms(total) = 0.13912E-01 rms(broyden)= 0.13821E-01 rms(prec ) = 0.20802E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3974 7.3937 3.2334 2.5373 2.1247 1.7129 1.7129 1.3255 1.3255 1.0513 0.9270 0.9270 0.1384 0.6609 0.6609 0.6723 0.6723 0.3193 0.8450 0.7783 0.6280 0.6280 0.4689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1746.98011170 -Hartree energ DENC = -7365.26172835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.77648358 PAW double counting = 8822.88618902 -8834.93354740 entropy T*S EENTRO = -0.04284444 eigenvalues EBANDS = -1196.81086495 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67369705 eV energy without entropy = -59.63085261 energy(sigma->0) = -59.65941557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 582 total energy-change (2. order) : 0.4297490E-04 (-0.4085109E-05) number of electron 75.9999716 magnetization augmentation part 11.1527422 magnetization Broyden mixing: rms(total) = 0.45108E-02 rms(broyden)= 0.44902E-02 rms(prec ) = 0.67559E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4110 7.4697 2.8726 2.8726 2.7253 1.8042 1.8042 1.3954 1.3954 0.1384 0.9567 0.9567 0.6609 0.6609 0.6724 0.6724 0.3193 0.9681 0.6283 0.6283 0.8172 0.7824 0.7824 0.4689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1746.98011170 -Hartree energ DENC = -7365.25953075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.77631567 PAW double counting = 8822.97450724 -8835.02203504 entropy T*S EENTRO = -0.04104682 eigenvalues EBANDS = -1196.81447987 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67365407 eV energy without entropy = -59.63260726 energy(sigma->0) = -59.65997180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.5200545E-04 (-0.1863152E-06) number of electron 75.9999716 magnetization augmentation part 11.1527067 magnetization Broyden mixing: rms(total) = 0.47655E-02 rms(broyden)= 0.47648E-02 rms(prec ) = 0.71387E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average 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--------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.9897224E-05 (-0.7696269E-06) number of electron 75.9999716 magnetization augmentation part 11.1527067 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1746.98011170 -Hartree energ DENC = -7365.25808808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.77621414 PAW double counting = 8822.97551293 -8835.02313442 entropy T*S EENTRO = -0.04025829 eigenvalues EBANDS = -1196.81657775 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67371598 eV energy without entropy = -59.63345769 energy(sigma->0) = -59.66029655 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 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because 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 108.24539 2964.01217 -1325.28224 55.63279 11.52162 -235.81291 Hartree 1955.11046 4720.86568 689.29094 -16.16721 54.74071 -154.39939 E(xc) -407.02236 -407.70645 -407.96774 0.13214 -0.12098 -0.40765 Local -3140.98821 -8790.07975 -447.55711 -19.08322 -68.55323 376.70828 n-local -306.54937 -307.49599 -300.85698 2.52061 0.36324 0.34001 augment 150.22786 152.94192 149.97688 -2.35416 0.61792 1.38236 Kinetic 1607.04054 1637.76888 1612.48271 -18.76898 0.77170 11.67384 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -13.8570633 -9.6149092 -9.8349189 1.9119677 -0.6590195 -0.5154384 in kB -22.2014726 -15.4047895 -15.7572841 3.0633113 -1.0558662 -0.8258237 external PRESSURE = -17.7878487 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 ----------------------------------------------------------------------------------------------- 0.332E+02 -.245E+02 -.835E+01 -.328E+02 0.251E+02 0.832E+01 -.691E+00 -.956E+00 0.393E+00 -.312E-02 0.397E-02 -.688E-03 -.715E+01 0.715E+02 0.350E+01 -.268E+00 -.725E+02 -.278E+01 0.779E+01 0.934E+00 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-.126E+03 -.389E+02 0.368E+03 0.149E+03 0.627E+02 -.395E+03 -.234E+02 -.232E+02 0.264E+02 0.684E-02 -.151E-01 -.227E-02 -.370E+03 0.152E+03 0.935E+01 0.383E+03 -.155E+03 -.894E+01 -.135E+02 0.271E+01 -.613E+00 0.115E-02 -.320E-02 -.302E-03 ----------------------------------------------------------------------------------------------- -.120E+02 0.204E+02 0.101E+01 -.568E-13 0.000E+00 -.142E-12 0.120E+02 -.204E+02 -.968E+00 0.262E-01 -.146E-01 -.114E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.06370 7.70027 5.39096 -0.297298 -0.337663 0.355367 3.31539 3.48988 5.07213 0.379544 -0.048973 0.320505 4.19595 6.22403 5.54443 0.104870 0.145962 0.149335 3.16205 8.35710 3.97373 0.115813 0.170884 -0.328954 3.73790 8.55412 6.53972 -0.033877 0.168743 -0.032296 1.55787 7.38793 5.75000 0.336633 -0.077535 -0.053776 2.30007 4.56833 5.75356 0.234051 -0.136434 -0.069440 3.55006 2.52804 6.31279 -0.167412 -0.229330 0.231305 5.33734 6.63394 4.94728 0.153169 0.177031 -0.013439 2.39466 2.73077 4.02047 0.339870 -0.399888 -0.086526 4.10799 4.54184 4.10586 -0.115474 0.548779 -0.267790 5.52106 3.01126 5.06178 -1.049890 0.018425 -0.204292 ----------------------------------------------------------------------------------- total drift: 0.001814 -0.030376 0.026347 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.6737159777 eV energy without entropy= -59.6334576912 energy(sigma->0) = -59.66029655 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.635 0.940 0.489 2.064 2 0.595 0.891 0.501 1.986 3 1.102 1.768 0.029 2.899 4 1.477 3.746 0.007 5.230 5 1.478 3.737 0.006 5.222 6 1.478 3.739 0.006 5.223 7 1.473 3.750 0.005 5.228 8 1.477 3.746 0.006 5.229 9 1.498 3.629 0.015 5.142 10 1.474 3.752 0.006 5.231 11 1.484 3.716 0.005 5.205 12 1.489 3.605 0.001 5.095 -------------------------------------------------- tot 15.66 37.02 1.08 53.75 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): 203.562 User time (sec): 202.378 System time (sec): 1.184 Elapsed time (sec): 203.787 Maximum memory used (kb): 918732. Average memory used (kb): N/A Minor page faults: 216986 Major page faults: 0 Voluntary context switches: 2847