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 0.308 0.756 0.538- 6 1.57 4 1.57 5 1.57 3 1.80 2 0.322 0.395 0.520- 8 1.61 10 1.62 7 1.62 11 1.69 3 2.03 3 0.377 0.591 0.523- 9 1.41 1 1.80 2 2.03 4 0.319 0.839 0.406- 1 1.57 5 0.385 0.840 0.647- 1 1.57 6 0.158 0.738 0.579- 1 1.57 7 0.195 0.451 0.604- 2 1.62 8 0.361 0.275 0.620- 2 1.61 9 0.507 0.632 0.490- 3 1.41 10 0.246 0.325 0.395- 2 1.62 11 0.459 0.407 0.421- 2 1.69 12 0.588 0.323 0.505- 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) 0.308425720 0.756131050 0.538306210 0.322145020 0.395059260 0.519926210 0.376758870 0.590789500 0.523450780 0.319255540 0.839183050 0.405520040 0.384852040 0.840351890 0.647152550 0.158010820 0.737890100 0.579229550 0.194503040 0.450767860 0.603604910 0.360788280 0.275200170 0.619579160 0.506715580 0.632298190 0.489532820 0.246274230 0.324584930 0.395392970 0.458678090 0.407344410 0.420758540 0.587996520 0.323151390 0.504817000 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) 0.30842572 0.75613105 0.53830621 0.32214502 0.39505926 0.51992621 0.37675887 0.59078950 0.52345078 0.31925554 0.83918305 0.40552004 0.38485204 0.84035189 0.64715255 0.15801082 0.73789010 0.57922955 0.19450304 0.45076786 0.60360491 0.36078828 0.27520017 0.61957916 0.50671558 0.63229819 0.48953282 0.24627423 0.32458493 0.39539297 0.45867809 0.40734441 0.42075854 0.58799652 0.32315139 0.50481700 position of ions in cartesian coordinates (Angst): 3.08425720 7.56131050 5.38306210 3.22145020 3.95059260 5.19926210 3.76758870 5.90789500 5.23450780 3.19255540 8.39183050 4.05520040 3.84852040 8.40351890 6.47152550 1.58010820 7.37890100 5.79229550 1.94503040 4.50767860 6.03604910 3.60788280 2.75200170 6.19579160 5.06715580 6.32298190 4.89532820 2.46274230 3.24584930 3.95392970 4.58678090 4.07344410 4.20758540 5.87996520 3.23151390 5.04817000 -------------------------------------------------------------------------------------------------------- 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 241662. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1614. 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 2264 Maximum index for augmentation-charges 4061 (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) : 0.7959278E+03 (-0.2590487E+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 = 1906.29581029 -Hartree energ DENC = -7407.95213100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.42387914 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00230140 eigenvalues EBANDS = -450.65128012 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 795.92784556 eV energy without entropy = 795.93014696 energy(sigma->0) = 795.92861270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6924546E+03 (-0.6738745E+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 = 1906.29581029 -Hartree energ DENC = -7407.95213100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.42387914 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00315718 eigenvalues EBANDS = -1143.11130721 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 103.47327705 eV energy without entropy = 103.47011987 energy(sigma->0) = 103.47222466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 868 total energy-change (2. order) :-0.1626114E+03 (-0.1620920E+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 = 1906.29581029 -Hartree energ DENC = -7407.95213100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.42387914 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01204017 eigenvalues EBANDS = -1305.73163905 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13817181 eV energy without entropy = -59.15021198 energy(sigma->0) = -59.14218520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) :-0.4705675E+01 (-0.4681390E+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 = 1906.29581029 -Hartree energ DENC = -7407.95213100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.42387914 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01171066 eigenvalues EBANDS = -1310.43698442 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.84384668 eV energy without entropy = -63.85555734 energy(sigma->0) = -63.84775024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 902 total energy-change (2. order) :-0.8645235E-01 (-0.8624504E-01) number of electron 76.0000026 magnetization augmentation part 12.1001638 magnetization Broyden mixing: rms(total) = 0.20509E+01 rms(broyden)= 0.20471E+01 rms(prec ) = 0.25816E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.29581029 -Hartree energ DENC = -7407.95213100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.42387914 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01163933 eigenvalues EBANDS = -1310.52336544 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.93029903 eV energy without entropy = -63.94193836 energy(sigma->0) = -63.93417881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1020250E+01 (-0.1324128E+02) number of electron 76.0000037 magnetization augmentation part 10.9653826 magnetization Broyden mixing: rms(total) = 0.19341E+01 rms(broyden)= 0.19264E+01 rms(prec ) = 0.24270E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5332 0.5332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.29581029 -Hartree energ DENC = -7511.00424681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35583175 PAW double counting = 6491.37850988 -6506.38454206 entropy T*S EENTRO = 0.02442692 eigenvalues EBANDS = -1212.34884306 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.95054931 eV energy without entropy = -64.97497623 energy(sigma->0) = -64.95869162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.5683511E+01 (-0.1136683E+01) number of electron 76.0000025 magnetization augmentation part 11.0710842 magnetization Broyden mixing: rms(total) = 0.11333E+01 rms(broyden)= 0.11325E+01 rms(prec ) = 0.13965E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8543 0.8543 0.8543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.29581029 -Hartree energ DENC = -7505.70001212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.08435254 PAW double counting = 6994.71862913 -7008.54541890 entropy T*S EENTRO = 0.01537624 eigenvalues EBANDS = -1212.86827903 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.26703806 eV energy without entropy = -59.28241430 energy(sigma->0) = -59.27216348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1420125E+01 (-0.3886624E+01) number of electron 76.0000033 magnetization augmentation part 11.4363198 magnetization Broyden mixing: rms(total) = 0.13444E+01 rms(broyden)= 0.13341E+01 rms(prec ) = 0.19210E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8511 1.5465 0.5033 0.5033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.29581029 -Hartree energ DENC = -7504.04280983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.11188766 PAW double counting = 7590.74767326 -7603.83382738 entropy T*S EENTRO = 0.01191217 eigenvalues EBANDS = -1216.71031313 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.68716317 eV energy without entropy = -60.69907534 energy(sigma->0) = -60.69113389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.2090236E+01 (-0.1037766E+01) number of electron 76.0000035 magnetization augmentation part 11.0792711 magnetization Broyden mixing: rms(total) = 0.61353E+00 rms(broyden)= 0.60108E+00 rms(prec ) = 0.79363E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9328 1.8671 0.9824 0.4409 0.4409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.29581029 -Hartree energ DENC = -7515.05569131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85348065 PAW double counting = 8262.42352635 -8275.25184508 entropy T*S EENTRO = 0.02501059 eigenvalues EBANDS = -1204.61972258 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.59692730 eV energy without entropy = -58.62193789 energy(sigma->0) = -58.60526417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 827 total energy-change (2. order) :-0.1318700E+01 (-0.2086372E+01) number of electron 76.0000029 magnetization augmentation part 11.3653814 magnetization Broyden mixing: rms(total) = 0.12197E+01 rms(broyden)= 0.12128E+01 rms(prec ) = 0.17511E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9539 2.1717 1.0821 0.5500 0.5500 0.4157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.29581029 -Hartree energ DENC = -7514.43648114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.78836099 PAW double counting = 8644.65542503 -8657.05166906 entropy T*S EENTRO = 0.01162959 eigenvalues EBANDS = -1206.91120651 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.91562702 eV energy without entropy = -59.92725661 energy(sigma->0) = -59.91950355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1075 total energy-change (2. order) : 0.1459245E+01 (-0.4784798E+00) number of electron 76.0000027 magnetization augmentation part 11.1432566 magnetization Broyden mixing: rms(total) = 0.19632E+00 rms(broyden)= 0.17543E+00 rms(prec ) = 0.22472E+00 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9337 2.2809 0.9521 0.9521 0.5259 0.5259 0.3655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.29581029 -Hartree energ DENC = -7518.29569872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.10462296 PAW double counting = 8869.53531339 -8881.72616803 entropy T*S EENTRO = 0.04702164 eigenvalues EBANDS = -1202.14978693 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.45638162 eV energy without entropy = -58.50340326 energy(sigma->0) = -58.47205550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 915 total energy-change (2. order) :-0.1964987E+00 (-0.8034782E-01) number of electron 76.0000029 magnetization augmentation part 11.0766294 magnetization Broyden mixing: rms(total) = 0.46461E+00 rms(broyden)= 0.46136E+00 rms(prec ) = 0.65560E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9089 2.2187 1.1016 1.1016 0.5841 0.5841 0.3862 0.3862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.29581029 -Hartree energ DENC = -7519.13215628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.10194826 PAW double counting = 8906.75555724 -8918.90536795 entropy T*S EENTRO = 0.02984983 eigenvalues EBANDS = -1201.53102546 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.65288028 eV energy without entropy = -58.68273011 energy(sigma->0) = -58.66283022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) : 0.1122099E+00 (-0.9549510E-01) number of electron 76.0000030 magnetization augmentation part 11.1728156 magnetization Broyden mixing: rms(total) = 0.14820E+00 rms(broyden)= 0.14126E+00 rms(prec ) = 0.20958E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8655 2.0538 1.4881 0.9587 0.5831 0.5831 0.5701 0.3435 0.3435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.29581029 -Hartree energ DENC = -7519.02137952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.10743975 PAW double counting = 8872.28667686 -8884.41972836 entropy T*S EENTRO = 0.03512127 eigenvalues EBANDS = -1201.55711447 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.54067039 eV energy without entropy = -58.57579167 energy(sigma->0) = -58.55237748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.4013119E-01 (-0.4647457E-02) number of electron 76.0000030 magnetization augmentation part 11.1906136 magnetization Broyden mixing: rms(total) = 0.25092E+00 rms(broyden)= 0.25017E+00 rms(prec ) = 0.36598E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0121 2.3497 2.3497 0.9734 0.7424 0.7424 0.6021 0.6021 0.3737 0.3737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.29581029 -Hartree energ DENC = -7518.92029530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08126248 PAW double counting = 8845.53680337 -8857.65416100 entropy T*S EENTRO = 0.03269959 eigenvalues EBANDS = -1201.68542480 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.58080158 eV energy without entropy = -58.61350117 energy(sigma->0) = -58.59170145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 987 total energy-change (2. order) : 0.5336213E-02 (-0.6946271E-01) number of electron 76.0000031 magnetization augmentation part 11.1069587 magnetization Broyden mixing: rms(total) = 0.28762E+00 rms(broyden)= 0.28369E+00 rms(prec ) = 0.40564E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0194 2.5018 2.1570 1.0305 1.0305 1.0709 0.5620 0.5620 0.5020 0.3887 0.3887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.29581029 -Hartree energ DENC = -7518.99466244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09637624 PAW double counting = 8820.46767495 -8832.51974272 entropy T*S EENTRO = 0.04521664 eigenvalues EBANDS = -1201.69864211 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.57546537 eV energy without entropy = -58.62068201 energy(sigma->0) = -58.59053758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) : 0.1536424E-01 (-0.3342196E-01) number of electron 76.0000030 magnetization augmentation part 11.1679236 magnetization Broyden mixing: rms(total) = 0.10467E+00 rms(broyden)= 0.10112E+00 rms(prec ) = 0.14871E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0105 2.6286 2.1111 1.2544 1.0625 0.8273 0.8273 0.5584 0.5584 0.5083 0.3898 0.3898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.29581029 -Hartree energ DENC = -7519.11594804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09320482 PAW double counting = 8822.20929920 -8834.25518612 entropy T*S EENTRO = 0.03259324 eigenvalues EBANDS = -1201.55237831 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.56010113 eV energy without entropy = -58.59269437 energy(sigma->0) = -58.57096554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.1165083E-01 (-0.6923321E-02) number of electron 76.0000030 magnetization augmentation part 11.1389990 magnetization Broyden mixing: rms(total) = 0.72474E-01 rms(broyden)= 0.71583E-01 rms(prec ) = 0.10235E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0238 2.7104 2.1558 1.4605 0.8916 0.8916 0.9042 0.9042 0.5586 0.5586 0.3890 0.3890 0.4724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.29581029 -Hartree energ DENC = -7519.21878597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09407163 PAW double counting = 8819.91401142 -8831.96008845 entropy T*S EENTRO = 0.03706384 eigenvalues EBANDS = -1201.46633850 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.57175196 eV energy without entropy = -58.60881580 energy(sigma->0) = -58.58410657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1091 total energy-change (2. order) :-0.1089200E-02 (-0.4268570E-02) number of electron 76.0000030 magnetization augmentation part 11.1600950 magnetization Broyden mixing: rms(total) = 0.66571E-01 rms(broyden)= 0.65673E-01 rms(prec ) = 0.95942E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0726 2.6966 2.2436 1.5445 1.5445 0.9094 0.9094 0.8610 0.8610 0.5579 0.5579 0.3892 0.3892 0.4800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.29581029 -Hartree energ DENC = -7519.21992309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09392209 PAW double counting = 8815.66965439 -8827.72467437 entropy T*S EENTRO = 0.03180713 eigenvalues EBANDS = -1201.45194139 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.57284116 eV energy without entropy = -58.60464829 energy(sigma->0) = -58.58344354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 875 total energy-change (2. order) :-0.7822417E-03 (-0.1027237E-02) number of electron 76.0000030 magnetization augmentation part 11.1502088 magnetization Broyden mixing: rms(total) = 0.88311E-02 rms(broyden)= 0.77603E-02 rms(prec ) = 0.10655E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1712 3.5571 2.4794 2.2966 1.1456 0.9060 0.9060 0.9972 0.9972 0.5588 0.5588 0.7408 0.3890 0.3890 0.4758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.29581029 -Hartree energ DENC = -7519.07106592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08275538 PAW double counting = 8815.18827129 -8827.24069603 entropy T*S EENTRO = 0.03338297 eigenvalues EBANDS = -1201.59458517 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.57362340 eV energy without entropy = -58.60700637 energy(sigma->0) = -58.58475106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.2472631E-02 (-0.6358019E-04) number of electron 76.0000030 magnetization augmentation part 11.1519242 magnetization Broyden mixing: rms(total) = 0.13269E-01 rms(broyden)= 0.13263E-01 rms(prec ) = 0.18923E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2281 4.1822 2.4912 2.1077 1.4101 1.1428 1.1428 0.9342 0.9342 0.8527 0.8527 0.5587 0.5587 0.3890 0.3890 0.4756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.29581029 -Hartree energ DENC = -7519.08272513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08028926 PAW double counting = 8815.80630036 -8827.86264971 entropy T*S EENTRO = 0.03324082 eigenvalues EBANDS = -1201.57886572 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.57609603 eV energy without entropy = -58.60933685 energy(sigma->0) = -58.58717631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 899 total energy-change (2. order) :-0.4183051E-03 (-0.1056428E-04) number of electron 76.0000030 magnetization augmentation part 11.1512223 magnetization Broyden mixing: rms(total) = 0.98985E-02 rms(broyden)= 0.98950E-02 rms(prec ) = 0.14047E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2853 4.9162 2.5265 2.2126 2.0037 1.1245 0.9232 0.9232 1.0122 1.0122 0.5588 0.5588 0.7695 0.7695 0.3890 0.3890 0.4760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.29581029 -Hartree energ DENC = -7519.11450117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08136278 PAW double counting = 8816.42161117 -8828.47898863 entropy T*S EENTRO = 0.03337830 eigenvalues EBANDS = -1201.54769086 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.57651434 eV energy without entropy = -58.60989264 energy(sigma->0) = -58.58764044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.2695923E-03 (-0.5792149E-05) number of electron 76.0000030 magnetization augmentation part 11.1505479 magnetization Broyden mixing: rms(total) = 0.52339E-02 rms(broyden)= 0.52125E-02 rms(prec ) = 0.74436E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3930 5.9477 2.9393 2.2999 2.2999 1.1994 1.1131 1.1131 0.9249 0.9249 0.5587 0.5587 0.8571 0.8571 0.8333 0.3890 0.3890 0.4758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.29581029 -Hartree energ DENC = -7519.11741880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08091141 PAW double counting = 8818.18260633 -8830.23968577 entropy T*S EENTRO = 0.03358724 eigenvalues EBANDS = -1201.54509841 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.57678393 eV energy without entropy = -58.61037117 energy(sigma->0) = -58.58797968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 689 total energy-change (2. order) :-0.2210047E-03 (-0.9810466E-05) number of electron 76.0000030 magnetization augmentation part 11.1496987 magnetization Broyden mixing: rms(total) = 0.13148E-02 rms(broyden)= 0.11468E-02 rms(prec ) = 0.15217E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4289 6.3647 2.6508 2.6508 2.5321 0.9198 0.9198 1.1080 1.1080 0.5587 0.5587 0.3890 0.3890 1.2201 1.1173 1.1173 0.4758 0.8200 0.8200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.29581029 -Hartree energ DENC = -7519.12016923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08043932 PAW double counting = 8818.48239514 -8830.53898377 entropy T*S EENTRO = 0.03383339 eigenvalues EBANDS = -1201.54283386 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.57700494 eV energy without entropy = -58.61083833 energy(sigma->0) = -58.58828273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.9807828E-04 (-0.3643672E-05) number of electron 76.0000030 magnetization augmentation part 11.1490609 magnetization Broyden mixing: rms(total) = 0.46914E-02 rms(broyden)= 0.46646E-02 rms(prec ) = 0.66897E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4883 7.2323 2.7981 2.7981 2.3910 1.8914 1.0880 1.0880 0.9206 0.9206 0.5587 0.5587 0.3890 0.3890 0.4758 1.1123 1.0078 1.0078 0.8257 0.8257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.29581029 -Hartree energ DENC = -7519.12433829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08056547 PAW double counting = 8817.80962862 -8829.86583138 entropy T*S EENTRO = 0.03390163 eigenvalues EBANDS = -1201.53934313 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.57710301 eV energy without entropy = -58.61100464 energy(sigma->0) = -58.58840356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 558 total energy-change (2. order) :-0.1645418E-04 (-0.4514525E-05) number of electron 76.0000030 magnetization augmentation part 11.1497868 magnetization Broyden mixing: rms(total) = 0.45302E-03 rms(broyden)= 0.31893E-03 rms(prec ) = 0.42097E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5335 7.5110 3.2852 2.5616 2.5616 2.2205 1.3012 1.3012 1.0788 1.0788 0.9218 0.9218 0.5587 0.5587 0.9639 0.9639 0.8139 0.8139 0.3890 0.3890 0.4758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.29581029 -Hartree energ DENC = -7519.12358541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08036615 PAW double counting = 8817.73251997 -8829.78865507 entropy T*S EENTRO = 0.03375967 eigenvalues EBANDS = -1201.53983884 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.57711947 eV energy without entropy = -58.61087914 energy(sigma->0) = -58.58837269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2401340E-04 (-0.6572195E-06) number of electron 76.0000030 magnetization augmentation part 11.1495207 magnetization Broyden mixing: rms(total) = 0.17826E-02 rms(broyden)= 0.17804E-02 rms(prec ) = 0.25639E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5654 7.7919 3.8539 2.6353 2.4330 2.4330 1.3163 1.3009 1.3009 1.0805 1.0805 0.9211 0.9211 0.5587 0.5587 0.3890 0.3890 0.4758 0.9221 0.9221 0.7950 0.7950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.29581029 -Hartree energ DENC = -7519.12797968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08055540 PAW double counting = 8817.72669205 -8829.78296419 entropy T*S EENTRO = 0.03381569 eigenvalues EBANDS = -1201.53557683 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.57714348 eV energy without entropy = -58.61095917 energy(sigma->0) = -58.58841538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 548 total energy-change (2. order) :-0.8639943E-05 (-0.2975608E-06) number of electron 76.0000030 magnetization augmentation part 11.1495207 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.29581029 -Hartree energ DENC = -7519.13092657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08066294 PAW double counting = 8817.74932179 -8829.80568748 entropy T*S EENTRO = 0.03378560 eigenvalues EBANDS = -1201.53262249 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.57715212 eV energy without entropy = -58.61093772 energy(sigma->0) = -58.58841399 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the 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---------------------------------------- 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 631.41237 2702.57182 -1427.69323 -160.12742 28.46645 -348.08897 Hartree 2369.78700 4483.81435 665.52983 -153.15332 46.69874 -246.90496 E(xc) -407.14974 -407.69351 -408.27126 0.16082 -0.00022 -0.37291 Local -4058.13853 -8299.43980 -336.22800 314.20610 -86.28761 593.63044 n-local -302.87228 -309.57465 -306.39220 -1.92527 -2.20220 1.61210 augment 146.60141 154.35222 151.63155 0.83219 2.25511 -1.09844 Kinetic 1593.75727 1641.64669 1631.05465 -2.03171 11.39275 1.09242 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.5238640 -14.2442496 -10.2900217 -2.0386186 0.3230252 -0.1303121 in kB -10.4523870 -22.8218137 -16.4864395 -3.2662285 0.5175437 -0.2087831 external PRESSURE = -16.5868801 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 ----------------------------------------------------------------------------------------------- 0.248E+02 -.306E+02 -.838E+01 -.270E+02 0.325E+02 0.879E+01 0.159E+01 -.170E+01 -.204E+00 -.252E-02 0.591E-02 0.298E-03 0.330E+02 -.158E+01 -.241E+02 -.396E+02 -.631E+01 0.251E+02 0.521E+01 0.716E+01 -.683E+00 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4.89533 0.218295 -0.322343 0.087087 2.46274 3.24585 3.95393 -0.214603 0.501204 0.166020 4.58678 4.07344 4.20759 0.675765 -0.024494 -0.494186 5.87997 3.23151 5.04817 0.745662 -0.266141 0.031794 ----------------------------------------------------------------------------------- total drift: 0.023729 0.024384 -0.006216 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -58.5771521209 eV energy without entropy= -58.6109377246 energy(sigma->0) = -58.58841399 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.630 0.959 0.514 2.103 2 0.589 0.877 0.485 1.951 3 1.039 1.910 0.023 2.973 4 1.476 3.750 0.006 5.232 5 1.476 3.747 0.006 5.230 6 1.476 3.750 0.006 5.233 7 1.476 3.743 0.005 5.224 8 1.475 3.744 0.006 5.225 9 1.497 3.628 0.012 5.138 10 1.475 3.744 0.005 5.225 11 1.499 3.648 0.007 5.154 12 1.507 3.534 0.002 5.043 -------------------------------------------------- tot 15.62 37.03 1.08 53.73 total amount of memory used by VASP MPI-rank0 241662. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1614. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 204.504 User time (sec): 203.328 System time (sec): 1.176 Elapsed time (sec): 204.889 Maximum memory used (kb): 916284. Average memory used (kb): N/A Minor page faults: 195407 Major page faults: 0 Voluntary context switches: 6202