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 00:23:55 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 0.309 0.746 0.540- 6 1.57 5 1.58 4 1.58 3 1.74 2 0.308 0.411 0.532- 7 1.60 8 1.60 10 1.61 3 1.82 3 0.367 0.583 0.526- 9 1.45 1 1.74 2 1.82 4 0.319 0.833 0.408- 1 1.58 5 0.385 0.835 0.646- 1 1.58 6 0.157 0.739 0.581- 1 1.57 7 0.175 0.452 0.609- 2 1.60 8 0.364 0.290 0.621- 2 1.60 9 0.501 0.623 0.485- 3 1.45 10 0.258 0.337 0.398- 2 1.61 11 0.490 0.394 0.408- 12 1.48 12 0.593 0.331 0.493- 11 1.48 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) 0.308575160 0.746441500 0.540196490 0.308229380 0.410685040 0.531679470 0.367362720 0.583122830 0.526117070 0.319489360 0.832697800 0.408369780 0.384976000 0.834650690 0.646480190 0.156702210 0.738648510 0.580642670 0.174541710 0.451535330 0.609288490 0.363598940 0.289527960 0.620753610 0.500789410 0.623185840 0.485283300 0.257534600 0.337236750 0.397538350 0.489844600 0.394487220 0.407971670 0.592759650 0.330532340 0.492949650 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) 0.30857516 0.74644150 0.54019649 0.30822938 0.41068504 0.53167947 0.36736272 0.58312283 0.52611707 0.31948936 0.83269780 0.40836978 0.38497600 0.83465069 0.64648019 0.15670221 0.73864851 0.58064267 0.17454171 0.45153533 0.60928849 0.36359894 0.28952796 0.62075361 0.50078941 0.62318584 0.48528330 0.25753460 0.33723675 0.39753835 0.48984460 0.39448722 0.40797167 0.59275965 0.33053234 0.49294965 position of ions in cartesian coordinates (Angst): 3.08575160 7.46441500 5.40196490 3.08229380 4.10685040 5.31679470 3.67362720 5.83122830 5.26117070 3.19489360 8.32697800 4.08369780 3.84976000 8.34650690 6.46480190 1.56702210 7.38648510 5.80642670 1.74541710 4.51535330 6.09288490 3.63598940 2.89527960 6.20753610 5.00789410 6.23185840 4.85283300 2.57534600 3.37236750 3.97538350 4.89844600 3.94487220 4.07971670 5.92759650 3.30532340 4.92949650 -------------------------------------------------------------------------------------------------------- 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 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. 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 2275 Maximum index for augmentation-charges 4054 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.8078696E+03 (-0.2574436E+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 = 1888.70377562 -Hartree energ DENC = -7393.25440969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.51265246 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01544668 eigenvalues EBANDS = -435.92169468 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 807.86963904 eV energy without entropy = 807.85419237 energy(sigma->0) = 807.86449015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1163 total energy-change (2. order) :-0.6997155E+03 (-0.6825950E+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 = 1888.70377562 -Hartree energ DENC = -7393.25440969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.51265246 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00286213 eigenvalues EBANDS = -1135.62457499 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 108.15417419 eV energy without entropy = 108.15131206 energy(sigma->0) = 108.15322015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) :-0.1672794E+03 (-0.1666829E+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 = 1888.70377562 -Hartree energ DENC = -7393.25440969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.51265246 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00160892 eigenvalues EBANDS = -1302.90271139 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12521543 eV energy without entropy = -59.12682435 energy(sigma->0) = -59.12575173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.5208812E+01 (-0.5188971E+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 = 1888.70377562 -Hartree energ DENC = -7393.25440969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.51265246 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159711 eigenvalues EBANDS = -1308.12151119 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.33402703 eV energy without entropy = -64.34562414 energy(sigma->0) = -64.33789273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.6323426E-01 (-0.6313327E-01) number of electron 76.0000047 magnetization augmentation part 11.8598033 magnetization Broyden mixing: rms(total) = 0.20294E+01 rms(broyden)= 0.20216E+01 rms(prec ) = 0.23348E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1888.70377562 -Hartree energ DENC = -7393.25440969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.51265246 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159614 eigenvalues EBANDS = -1308.18474447 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.39726129 eV energy without entropy = -64.40885742 energy(sigma->0) = -64.40112667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) : 0.5362580E+01 (-0.1840214E+01) number of electron 76.0000048 magnetization augmentation part 11.1864168 magnetization Broyden mixing: rms(total) = 0.10562E+01 rms(broyden)= 0.10555E+01 rms(prec ) = 0.11186E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3242 1.3242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1888.70377562 -Hartree energ DENC = -7477.17227819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.26729514 PAW double counting = 6455.28036984 -6469.32476440 entropy T*S EENTRO = 0.01235997 eigenvalues EBANDS = -1222.53394337 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.03468160 eV energy without entropy = -59.04704157 energy(sigma->0) = -59.03880159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.8965292E-01 (-0.2872096E+00) number of electron 76.0000059 magnetization augmentation part 11.2940532 magnetization Broyden mixing: rms(total) = 0.89576E+00 rms(broyden)= 0.89177E+00 rms(prec ) = 0.12619E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8997 1.1035 0.6958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1888.70377562 -Hartree energ DENC = -7491.39338259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.32149857 PAW double counting = 7825.10000986 -7838.10261814 entropy T*S EENTRO = -0.04641929 eigenvalues EBANDS = -1210.26039649 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.94502868 eV energy without entropy = -58.89860940 energy(sigma->0) = -58.92955559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 931 total energy-change (2. order) :-0.1820090E+00 (-0.1467024E+01) number of electron 76.0000045 magnetization augmentation part 11.0949862 magnetization Broyden mixing: rms(total) = 0.50335E+00 rms(broyden)= 0.49797E+00 rms(prec ) = 0.59196E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0158 1.6260 1.1395 0.2820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1888.70377562 -Hartree energ DENC = -7496.44883195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60755208 PAW double counting = 7894.32804598 -7907.43571358 entropy T*S EENTRO = 0.01159616 eigenvalues EBANDS = -1205.62596579 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12703769 eV energy without entropy = -59.13863385 energy(sigma->0) = -59.13090308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.1039665E-02 (-0.3826121E-01) number of electron 76.0000046 magnetization augmentation part 11.1138307 magnetization Broyden mixing: rms(total) = 0.34945E+00 rms(broyden)= 0.34915E+00 rms(prec ) = 0.46174E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1042 2.0919 1.0017 1.0017 0.3216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1888.70377562 -Hartree energ DENC = -7499.68707169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89292712 PAW double counting = 8567.58577750 -8580.01718921 entropy T*S EENTRO = 0.01159618 eigenvalues EBANDS = -1203.35039667 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12807735 eV energy without entropy = -59.13967353 energy(sigma->0) = -59.13194275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.1643052E+00 (-0.1269473E-01) number of electron 76.0000046 magnetization augmentation part 11.1011874 magnetization Broyden mixing: rms(total) = 0.23821E+00 rms(broyden)= 0.23818E+00 rms(prec ) = 0.33270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1426 2.3149 0.3105 1.2275 0.9300 0.9300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1888.70377562 -Hartree energ DENC = -7502.81126792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12835997 PAW double counting = 8796.70984945 -8808.91930964 entropy T*S EENTRO = 0.01159618 eigenvalues EBANDS = -1200.51927963 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.96377218 eV energy without entropy = -58.97536836 energy(sigma->0) = -58.96763757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) : 0.9739614E-01 (-0.1132037E-01) number of electron 76.0000046 magnetization augmentation part 11.1142218 magnetization Broyden mixing: rms(total) = 0.15596E+00 rms(broyden)= 0.15593E+00 rms(prec ) = 0.22815E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0118 2.3040 1.1833 0.3150 0.8005 0.8005 0.6678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1888.70377562 -Hartree energ DENC = -7502.54531733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11626636 PAW double counting = 8840.89932203 -8852.95693435 entropy T*S EENTRO = 0.01159619 eigenvalues EBANDS = -1200.82758834 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.86637604 eV energy without entropy = -58.87797223 energy(sigma->0) = -58.87024144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1396417E-01 (-0.1114783E-02) number of electron 76.0000046 magnetization augmentation part 11.1153220 magnetization Broyden mixing: rms(total) = 0.14153E+00 rms(broyden)= 0.14153E+00 rms(prec ) = 0.20838E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0306 2.3241 0.8457 0.8457 1.1088 1.0164 0.7612 0.3120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1888.70377562 -Hartree energ DENC = -7502.48903172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.10897060 PAW double counting = 8830.92275703 -8842.98445062 entropy T*S EENTRO = 0.01159656 eigenvalues EBANDS = -1200.85853314 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.85241187 eV energy without entropy = -58.86400843 energy(sigma->0) = -58.85627739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 883 total energy-change (2. order) : 0.1223758E-01 (-0.3421875E-03) number of electron 76.0000046 magnetization augmentation part 11.1177440 magnetization Broyden mixing: rms(total) = 0.12874E+00 rms(broyden)= 0.12873E+00 rms(prec ) = 0.19026E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3859 2.7777 2.7777 1.7123 0.3124 0.9192 0.9192 0.8343 0.8343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1888.70377562 -Hartree energ DENC = -7502.40302680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.10120316 PAW double counting = 8827.26127874 -8839.32167280 entropy T*S EENTRO = 0.01160460 eigenvalues EBANDS = -1200.92584059 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.84017429 eV energy without entropy = -58.85177888 energy(sigma->0) = -58.84404248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 945 total energy-change (2. order) : 0.4054897E-01 (-0.3944947E-01) number of electron 76.0000050 magnetization augmentation part 11.1726815 magnetization Broyden mixing: rms(total) = 0.17526E+00 rms(broyden)= 0.17340E+00 rms(prec ) = 0.24975E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1760 2.3784 1.6167 1.6167 1.3807 0.3125 1.0527 0.8091 0.8091 0.6079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1888.70377562 -Hartree energ DENC = -7502.19202526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.06471172 PAW double counting = 8796.27337710 -8808.34474272 entropy T*S EENTRO = 0.00161084 eigenvalues EBANDS = -1201.03883640 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79962531 eV energy without entropy = -58.80123615 energy(sigma->0) = -58.80016226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 855 total energy-change (2. order) :-0.7379783E-02 (-0.3627490E-01) number of electron 76.0000046 magnetization augmentation part 11.1265190 magnetization Broyden mixing: rms(total) = 0.89280E-01 rms(broyden)= 0.87178E-01 rms(prec ) = 0.12939E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2627 2.4108 2.2348 2.2348 1.0882 1.0882 0.3125 0.9986 0.8435 0.8435 0.5721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1888.70377562 -Hartree energ DENC = -7502.61805922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09132236 PAW double counting = 8808.34061156 -8820.39647908 entropy T*S EENTRO = 0.02776068 eigenvalues EBANDS = -1200.68844081 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.80700510 eV energy without entropy = -58.83476578 energy(sigma->0) = -58.81625866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 810 total energy-change (2. order) : 0.3749009E-02 (-0.1000283E-02) number of electron 76.0000046 magnetization augmentation part 11.1227304 magnetization Broyden mixing: rms(total) = 0.10174E+00 rms(broyden)= 0.10160E+00 rms(prec ) = 0.14774E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2215 2.5218 2.5218 2.1311 1.1978 1.1978 1.0088 0.7951 0.7951 0.3125 0.5692 0.3851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1888.70377562 -Hartree energ DENC = -7502.98019667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.10032878 PAW double counting = 8813.02358254 -8825.08553951 entropy T*S EENTRO = 0.05004904 eigenvalues EBANDS = -1200.34775967 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.80325609 eV energy without entropy = -58.85330513 energy(sigma->0) = -58.81993910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1027 total energy-change (2. order) : 0.9747475E-02 (-0.3096818E-02) number of electron 76.0000047 magnetization augmentation part 11.1378896 magnetization Broyden mixing: rms(total) = 0.12219E-01 rms(broyden)= 0.98700E-02 rms(prec ) = 0.15552E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2915 2.8563 2.8563 2.0621 1.3864 1.3864 0.9851 0.9851 0.3125 0.6296 0.6296 0.7262 0.6822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1888.70377562 -Hartree energ DENC = -7503.05030315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09718226 PAW double counting = 8808.51583604 -8820.57567254 entropy T*S EENTRO = 0.03421518 eigenvalues EBANDS = -1200.25104581 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79350861 eV energy without entropy = -58.82772379 energy(sigma->0) = -58.80491367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 847 total energy-change (2. order) :-0.4869042E-02 (-0.4453766E-03) number of electron 76.0000048 magnetization augmentation part 11.1459694 magnetization Broyden mixing: rms(total) = 0.32560E-01 rms(broyden)= 0.32147E-01 rms(prec ) = 0.45736E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2888 2.8658 2.8658 2.3938 1.2425 1.2425 1.3278 0.9777 0.3125 0.8070 0.8070 0.6456 0.6456 0.6208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1888.70377562 -Hartree energ DENC = -7503.15461309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09136713 PAW double counting = 8807.80674616 -8819.85716767 entropy T*S EENTRO = 0.02617114 eigenvalues EBANDS = -1200.14716074 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79837765 eV energy without entropy = -58.82454880 energy(sigma->0) = -58.80710137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.3310792E-03 (-0.5138844E-03) number of electron 76.0000047 magnetization augmentation part 11.1375088 magnetization Broyden mixing: rms(total) = 0.16598E-01 rms(broyden)= 0.16236E-01 rms(prec ) = 0.23974E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3417 3.2062 3.2062 2.3524 1.4269 1.4269 1.3819 0.9863 0.9863 0.3125 0.8128 0.8128 0.6322 0.6322 0.6082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1888.70377562 -Hartree energ DENC = -7503.26281615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09400431 PAW double counting = 8809.49297853 -8821.54425931 entropy T*S EENTRO = 0.03560727 eigenvalues EBANDS = -1200.05050279 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79870873 eV energy without entropy = -58.83431600 energy(sigma->0) = -58.81057782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 829 total energy-change (2. order) :-0.8847666E-03 (-0.4659156E-03) number of electron 76.0000048 magnetization augmentation part 11.1459781 magnetization Broyden mixing: rms(total) = 0.29836E-01 rms(broyden)= 0.29603E-01 rms(prec ) = 0.42784E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3559 3.3001 3.3001 2.4067 1.5993 1.4062 1.4062 1.3926 0.3125 0.9239 0.9239 0.6170 0.6170 0.7694 0.7694 0.5934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1888.70377562 -Hartree energ DENC = -7503.30362837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08993691 PAW double counting = 8809.57312180 -8821.62479583 entropy T*S EENTRO = 0.02634434 eigenvalues EBANDS = -1199.99685177 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79959350 eV energy without entropy = -58.82593784 energy(sigma->0) = -58.80837495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 820 total energy-change (2. order) : 0.2334834E-03 (-0.3128791E-04) number of electron 76.0000048 magnetization augmentation part 11.1440081 magnetization Broyden mixing: rms(total) = 0.17971E-01 rms(broyden)= 0.17967E-01 rms(prec ) = 0.25981E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3508 3.4973 3.4973 2.3934 1.6039 1.6039 1.3451 1.3451 0.3125 0.6142 0.6142 0.9109 0.9109 0.8153 0.8153 0.7266 0.6064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1888.70377562 -Hartree energ DENC = -7503.37289927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09127754 PAW double counting = 8809.83158109 -8821.88561604 entropy T*S EENTRO = 0.02880375 eigenvalues EBANDS = -1199.92878650 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79936002 eV energy without entropy = -58.82816376 energy(sigma->0) = -58.80896127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1359324E-03 (-0.6786707E-04) number of electron 76.0000047 magnetization augmentation part 11.1407829 magnetization Broyden mixing: rms(total) = 0.18525E-02 rms(broyden)= 0.77639E-03 rms(prec ) = 0.13012E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4165 4.6280 2.6949 2.6949 2.4236 1.4589 1.4589 1.1974 1.1974 0.3125 0.6180 0.6180 0.9212 0.9212 0.7777 0.7777 0.7797 0.6002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1888.70377562 -Hartree energ DENC = -7503.43529758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09333982 PAW double counting = 8810.56950346 -8822.62475359 entropy T*S EENTRO = 0.03221936 eigenvalues EBANDS = -1199.87078684 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79949595 eV energy without entropy = -58.83171531 energy(sigma->0) = -58.81023574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) :-0.3258116E-03 (-0.1414851E-05) number of electron 76.0000047 magnetization augmentation part 11.1406240 magnetization Broyden mixing: rms(total) = 0.90948E-03 rms(broyden)= 0.79666E-03 rms(prec ) = 0.10885E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4626 5.2982 2.8780 2.8780 2.2720 1.6066 1.6066 1.1922 1.1922 0.3125 0.6177 0.6177 1.0136 0.9021 0.9021 0.8189 0.8189 0.7992 0.6000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1888.70377562 -Hartree energ DENC = -7503.43901970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09264696 PAW double counting = 8810.43830115 -8822.49234160 entropy T*S EENTRO = 0.03243902 eigenvalues EBANDS = -1199.86812700 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79982176 eV energy without entropy = -58.83226078 energy(sigma->0) = -58.81063477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) :-0.1001113E-03 (-0.8156448E-05) number of electron 76.0000047 magnetization augmentation part 11.1395839 magnetization Broyden mixing: rms(total) = 0.63447E-02 rms(broyden)= 0.63129E-02 rms(prec ) = 0.91159E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5551 6.3920 2.9718 2.9718 2.5567 1.9764 1.5390 1.5390 1.1634 1.1634 0.3125 0.6175 0.6175 0.9462 0.9462 0.7742 0.7742 0.8908 0.7928 0.6020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1888.70377562 -Hartree energ DENC = -7503.45078918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09280767 PAW double counting = 8810.49174697 -8822.54505727 entropy T*S EENTRO = 0.03359375 eigenvalues EBANDS = -1199.85850323 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79992187 eV energy without entropy = -58.83351563 energy(sigma->0) = -58.81111979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 575 total energy-change (2. order) :-0.5090144E-05 (-0.1136672E-04) number of electron 76.0000047 magnetization augmentation part 11.1408012 magnetization Broyden mixing: rms(total) = 0.87407E-03 rms(broyden)= 0.68929E-03 rms(prec ) = 0.10144E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5962 6.9928 3.4202 2.6347 2.6347 2.3713 1.5053 1.5053 1.3369 1.1462 1.1462 0.3125 0.6174 0.6174 0.9451 0.9451 0.7766 0.7766 0.8188 0.8188 0.6020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1888.70377562 -Hartree energ DENC = -7503.45220794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09240056 PAW double counting = 8810.29535924 -8822.34845346 entropy T*S EENTRO = 0.03218146 eigenvalues EBANDS = -1199.85548622 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79992696 eV energy without entropy = -58.83210843 energy(sigma->0) = -58.81065412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.3535713E-04 (-0.5778040E-06) number of electron 76.0000047 magnetization augmentation part 11.1405948 magnetization Broyden mixing: rms(total) = 0.50500E-03 rms(broyden)= 0.50477E-03 rms(prec ) = 0.75629E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6305 7.3542 3.0980 3.0980 3.0093 2.2636 1.5672 1.5672 1.7111 1.2172 1.2172 0.3125 0.6175 0.6175 0.9413 0.9413 0.9658 0.6021 0.7698 0.7698 0.7996 0.7996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1888.70377562 -Hartree energ DENC = -7503.45318439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09234693 PAW double counting = 8810.30468169 -8822.35762746 entropy T*S EENTRO = 0.03243792 eigenvalues EBANDS = -1199.85489642 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79996232 eV energy without entropy = -58.83240024 energy(sigma->0) = -58.81077496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 499 total energy-change (2. order) :-0.1297920E-04 (-0.1049380E-05) number of electron 76.0000047 magnetization augmentation part 11.1409625 magnetization Broyden mixing: rms(total) = 0.15520E-02 rms(broyden)= 0.15397E-02 rms(prec ) = 0.22353E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6496 7.7061 3.8292 2.8321 2.8321 2.4594 1.9662 1.5457 1.5457 1.1770 1.1770 0.3125 0.6175 0.6175 1.0228 1.0228 0.9208 0.9208 0.6021 0.7728 0.7728 0.8189 0.8189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1888.70377562 -Hartree energ DENC = -7503.45418932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09229136 PAW double counting = 8810.30597411 -8822.35908375 entropy T*S EENTRO = 0.03201620 eigenvalues EBANDS = -1199.85326330 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79997530 eV energy without entropy = -58.83199150 energy(sigma->0) = -58.81064737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 460 total energy-change (2. order) :-0.8921461E-06 (-0.3553496E-06) number of electron 76.0000047 magnetization augmentation part 11.1409625 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1888.70377562 -Hartree energ DENC = -7503.45547525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09237185 PAW double counting = 8810.29300745 -8822.34616385 entropy T*S EENTRO = 0.03226131 eigenvalues EBANDS = -1199.85225710 atomic energy EATOM = 6405.65386775 Solvation 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2.19013 3.29953 -3.02636 Kinetic 1592.91987 1634.62855 1639.68246 7.91807 16.99503 -7.87520 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.5564601 -15.9747620 -10.5405425 -1.9276547 0.3710093 0.0808860 in kB -12.1067891 -25.5944015 -16.8878182 -3.0884447 0.5944227 0.1295937 external PRESSURE = -18.1963363 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 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5.31679 -0.621796 -0.060632 -0.146833 3.67363 5.83123 5.26117 0.008498 -0.637480 -0.012473 3.19489 8.32698 4.08370 0.095998 -0.290982 -0.499880 3.84976 8.34651 6.46480 0.308949 -0.283529 0.408970 1.56702 7.38649 5.80643 -0.416451 -0.126698 0.135182 1.74542 4.51535 6.09288 -0.078642 0.186634 -0.076240 3.63599 2.89528 6.20754 0.415793 0.839395 -0.103723 5.00789 6.23186 4.85283 0.216720 -0.242149 0.086018 2.57535 3.37237 3.97538 0.018858 0.673589 0.172738 4.89845 3.94487 4.07972 0.091911 -0.420724 0.040906 5.92760 3.30532 4.92950 0.449228 0.001852 -0.121173 ----------------------------------------------------------------------------------- total drift: 0.003211 -0.027364 -0.008407 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -58.7999761910 eV energy without entropy= -58.8322374975 energy(sigma->0) = -58.81072996 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.626 0.960 0.520 2.105 2 0.606 0.888 0.461 1.954 3 0.992 2.028 0.019 3.040 4 1.475 3.753 0.006 5.234 5 1.475 3.752 0.006 5.233 6 1.475 3.755 0.006 5.236 7 1.475 3.749 0.006 5.230 8 1.476 3.741 0.006 5.223 9 1.494 3.639 0.010 5.143 10 1.476 3.741 0.006 5.223 11 1.511 3.549 0.009 5.069 12 1.514 3.522 0.008 5.044 -------------------------------------------------- tot 15.59 37.08 1.06 53.73 total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. 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): 205.067 User time (sec): 203.923 System time (sec): 1.144 Elapsed time (sec): 205.652 Maximum memory used (kb): 923784. Average memory used (kb): N/A Minor page faults: 195302 Major page faults: 0 Voluntary context switches: 8602