vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 04:33:09 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 0.303 0.744 0.539- 6 1.58 5 1.58 4 1.58 3 1.77 2 0.310 0.418 0.528- 8 1.59 10 1.60 7 1.61 3 1.79 11 2.03 3 0.376 0.584 0.529- 9 1.41 1 1.77 2 1.79 4 0.321 0.820 0.401- 1 1.58 5 0.380 0.825 0.651- 1 1.58 6 0.150 0.734 0.573- 1 1.58 7 0.176 0.471 0.601- 2 1.61 8 0.369 0.311 0.630- 2 1.59 9 0.514 0.608 0.509- 3 1.41 10 0.245 0.352 0.397- 2 1.60 11 0.473 0.380 0.414- 12 1.58 2 2.03 12 0.608 0.327 0.477- 11 1.58 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) 0.303480410 0.744140020 0.538738500 0.309690170 0.417618820 0.527980690 0.376257700 0.583549510 0.528730360 0.320635080 0.819836440 0.400999940 0.380225830 0.824718970 0.650796480 0.150013960 0.734191050 0.573340000 0.176494730 0.470792180 0.600593590 0.368687520 0.311148010 0.630219720 0.513793970 0.607908960 0.508675990 0.244810850 0.351838340 0.397069470 0.472806460 0.380072330 0.413519490 0.607507080 0.326937170 0.476606520 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) 0.30348041 0.74414002 0.53873850 0.30969017 0.41761882 0.52798069 0.37625770 0.58354951 0.52873036 0.32063508 0.81983644 0.40099994 0.38022583 0.82471897 0.65079648 0.15001396 0.73419105 0.57334000 0.17649473 0.47079218 0.60059359 0.36868752 0.31114801 0.63021972 0.51379397 0.60790896 0.50867599 0.24481085 0.35183834 0.39706947 0.47280646 0.38007233 0.41351949 0.60750708 0.32693717 0.47660652 position of ions in cartesian coordinates (Angst): 3.03480410 7.44140020 5.38738500 3.09690170 4.17618820 5.27980690 3.76257700 5.83549510 5.28730360 3.20635080 8.19836440 4.00999940 3.80225830 8.24718970 6.50796480 1.50013960 7.34191050 5.73340000 1.76494730 4.70792180 6.00593590 3.68687520 3.11148010 6.30219720 5.13793970 6.07908960 5.08675990 2.44810850 3.51838340 3.97069470 4.72806460 3.80072330 4.13519490 6.07507080 3.26937170 4.76606520 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 241668. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1620. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2269 Maximum index for augmentation-charges 4064 (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) : 0.7940610E+03 (-0.2591988E+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 = 1913.14224170 -Hartree energ DENC = -7415.72300377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57003545 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00901581 eigenvalues EBANDS = -451.75119618 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 794.06096166 eV energy without entropy = 794.05194586 energy(sigma->0) = 794.05795640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6906008E+03 (-0.6718229E+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 = 1913.14224170 -Hartree energ DENC = -7415.72300377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57003545 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00144948 eigenvalues EBANDS = -1142.34445889 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 103.46013262 eV energy without entropy = 103.45868315 energy(sigma->0) = 103.45964947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.1628699E+03 (-0.1624028E+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 = 1913.14224170 -Hartree energ DENC = -7415.72300377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57003545 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00796275 eigenvalues EBANDS = -1305.22087757 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40977278 eV energy without entropy = -59.41773553 energy(sigma->0) = -59.41242703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.4846180E+01 (-0.4819067E+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 = 1913.14224170 -Hartree energ DENC = -7415.72300377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57003545 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01161292 eigenvalues EBANDS = -1310.07070760 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.25595264 eV energy without entropy = -64.26756556 energy(sigma->0) = -64.25982362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.7205751E-01 (-0.7192464E-01) number of electron 76.0000357 magnetization augmentation part 11.8425652 magnetization Broyden mixing: rms(total) = 0.20377E+01 rms(broyden)= 0.20281E+01 rms(prec ) = 0.23398E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1913.14224170 -Hartree energ DENC = -7415.72300377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57003545 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1310.14274855 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.32801015 eV energy without entropy = -64.33960651 energy(sigma->0) = -64.33187561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.3483270E+01 (-0.3702338E+01) number of electron 76.0000287 magnetization augmentation part 11.5090836 magnetization Broyden mixing: rms(total) = 0.17660E+01 rms(broyden)= 0.17576E+01 rms(prec ) = 0.24400E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5979 0.5979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1913.14224170 -Hartree energ DENC = -7499.18418356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.22636427 PAW double counting = 6469.92651471 -6483.93595308 entropy T*S EENTRO = 0.01159774 eigenvalues EBANDS = -1226.76382559 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.84474002 eV energy without entropy = -60.85633776 energy(sigma->0) = -60.84860594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 982 total energy-change (2. order) : 0.5384298E-01 (-0.7449661E+01) number of electron 76.0000329 magnetization augmentation part 11.0774303 magnetization Broyden mixing: rms(total) = 0.11103E+01 rms(broyden)= 0.10983E+01 rms(prec ) = 0.13021E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8549 1.3903 0.3194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1913.14224170 -Hartree energ DENC = -7515.54805739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.33808892 PAW double counting = 6966.07645003 -6980.24201790 entropy T*S EENTRO = 0.02130302 eigenvalues EBANDS = -1211.31140921 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.79089704 eV energy without entropy = -60.81220006 energy(sigma->0) = -60.79799805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.7111083E+00 (-0.1044850E+00) number of electron 76.0000330 magnetization augmentation part 11.0670504 magnetization Broyden mixing: rms(total) = 0.71101E+00 rms(broyden)= 0.71033E+00 rms(prec ) = 0.91528E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0418 0.3750 0.9359 1.8145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1913.14224170 -Hartree energ DENC = -7521.41375997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.81421616 PAW double counting = 8090.21315033 -8103.34089092 entropy T*S EENTRO = 0.02179123 eigenvalues EBANDS = -1206.24904103 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.07978871 eV energy without entropy = -60.10157994 energy(sigma->0) = -60.08705245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) : 0.7030628E+00 (-0.1298367E+00) number of electron 76.0000328 magnetization augmentation part 11.0905821 magnetization Broyden mixing: rms(total) = 0.42271E+00 rms(broyden)= 0.42249E+00 rms(prec ) = 0.57831E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0117 2.0167 0.3576 0.9810 0.6914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1913.14224170 -Hartree energ DENC = -7523.32916057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.04850629 PAW double counting = 8734.59158036 -8746.98187572 entropy T*S EENTRO = 0.01159634 eigenvalues EBANDS = -1204.59211813 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.37672595 eV energy without entropy = -59.38832228 energy(sigma->0) = -59.38059139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2192092E+00 (-0.4935373E-01) number of electron 76.0000327 magnetization augmentation part 11.1049336 magnetization Broyden mixing: rms(total) = 0.23691E+00 rms(broyden)= 0.23655E+00 rms(prec ) = 0.33389E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9924 2.0777 0.9819 0.9819 0.3650 0.5558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1913.14224170 -Hartree energ DENC = -7523.90019456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.06893086 PAW double counting = 8882.11440369 -8894.31729526 entropy T*S EENTRO = 0.01517730 eigenvalues EBANDS = -1204.01328425 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.15751673 eV energy without entropy = -59.17269403 energy(sigma->0) = -59.16257583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.4334951E-01 (-0.3401605E-01) number of electron 76.0000321 magnetization augmentation part 11.1519783 magnetization Broyden mixing: rms(total) = 0.98011E-01 rms(broyden)= 0.94550E-01 rms(prec ) = 0.11009E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0690 1.9237 1.3054 1.1261 1.1261 0.3670 0.5656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1913.14224170 -Hartree energ DENC = -7523.70499428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.04245499 PAW double counting = 8888.61192159 -8900.74851740 entropy T*S EENTRO = 0.02628028 eigenvalues EBANDS = -1204.21605789 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11416721 eV energy without entropy = -59.14044749 energy(sigma->0) = -59.12292731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 903 total energy-change (2. order) :-0.6841815E-01 (-0.4900374E-01) number of electron 76.0000327 magnetization augmentation part 11.1106091 magnetization Broyden mixing: rms(total) = 0.22046E+00 rms(broyden)= 0.21960E+00 rms(prec ) = 0.31930E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1342 2.1763 2.1763 1.1254 0.8866 0.3695 0.6025 0.6025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1913.14224170 -Hartree energ DENC = -7525.13406063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.10701280 PAW double counting = 8883.21336007 -8895.34903356 entropy T*S EENTRO = 0.02201592 eigenvalues EBANDS = -1202.91662545 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.18258536 eV energy without entropy = -59.20460128 energy(sigma->0) = -59.18992400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) : 0.5753431E-01 (-0.3085881E-01) number of electron 76.0000321 magnetization augmentation part 11.1572377 magnetization Broyden mixing: rms(total) = 0.60350E-01 rms(broyden)= 0.55018E-01 rms(prec ) = 0.79374E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0991 2.2216 2.0033 1.1135 1.1135 0.8347 0.3706 0.6076 0.5279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1913.14224170 -Hartree energ DENC = -7525.84548589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14110446 PAW double counting = 8884.61561674 -8896.70973370 entropy T*S EENTRO = 0.01830449 eigenvalues EBANDS = -1202.21960263 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12505105 eV energy without entropy = -59.14335554 energy(sigma->0) = -59.13115255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.1300562E-01 (-0.1991717E-02) number of electron 76.0000323 magnetization augmentation part 11.1429876 magnetization Broyden mixing: rms(total) = 0.30297E-01 rms(broyden)= 0.29933E-01 rms(prec ) = 0.44942E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0973 2.5096 1.7680 1.1837 1.0906 1.0906 0.6754 0.6754 0.3707 0.5116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1913.14224170 -Hartree energ DENC = -7526.01565675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14057783 PAW double counting = 8890.50903569 -8902.59046990 entropy T*S EENTRO = 0.03002193 eigenvalues EBANDS = -1202.08631096 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13805668 eV energy without entropy = -59.16807861 energy(sigma->0) = -59.14806399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1030 total energy-change (2. order) :-0.1544750E-02 (-0.2029432E-02) number of electron 76.0000321 magnetization augmentation part 11.1587893 magnetization Broyden mixing: rms(total) = 0.68706E-01 rms(broyden)= 0.68005E-01 rms(prec ) = 0.97688E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0806 2.4133 1.6733 1.6733 1.1449 0.9741 0.9741 0.5969 0.5969 0.3795 0.3795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1913.14224170 -Hartree energ DENC = -7526.29979978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15126748 PAW double counting = 8893.58814494 -8905.66389389 entropy T*S EENTRO = 0.01701425 eigenvalues EBANDS = -1201.80707992 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13960143 eV energy without entropy = -59.15661568 energy(sigma->0) = -59.14527284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1041 total energy-change (2. order) : 0.9314108E-03 (-0.3409286E-02) number of electron 76.0000324 magnetization augmentation part 11.1377367 magnetization Broyden mixing: rms(total) = 0.54520E-01 rms(broyden)= 0.53352E-01 rms(prec ) = 0.77828E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1143 2.3601 2.3601 1.4604 1.4604 0.9891 0.9891 0.7626 0.5840 0.5840 0.3683 0.3394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1913.14224170 -Hartree energ DENC = -7526.51458706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15799149 PAW double counting = 8893.34689409 -8905.42183169 entropy T*S EENTRO = 0.03292670 eigenvalues EBANDS = -1201.61480904 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13867001 eV energy without entropy = -59.17159671 energy(sigma->0) = -59.14964558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.5018865E-03 (-0.4337445E-03) number of electron 76.0000323 magnetization augmentation part 11.1450025 magnetization Broyden mixing: rms(total) = 0.12749E-01 rms(broyden)= 0.12533E-01 rms(prec ) = 0.18271E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1822 2.6027 2.6027 1.5926 1.5926 1.0307 1.0307 1.0441 0.7993 0.5887 0.5887 0.3674 0.3464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1913.14224170 -Hartree energ DENC = -7526.65018321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15769603 PAW double counting = 8890.68553639 -8902.75630697 entropy T*S EENTRO = 0.02704437 eigenvalues EBANDS = -1201.47770399 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13917190 eV energy without entropy = -59.16621627 energy(sigma->0) = -59.14818669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1286017E-02 (-0.4446644E-04) number of electron 76.0000322 magnetization augmentation part 11.1471208 magnetization Broyden mixing: rms(total) = 0.22822E-02 rms(broyden)= 0.15701E-02 rms(prec ) = 0.27126E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2195 3.1221 2.5148 1.6082 1.6082 1.4471 0.9642 0.9642 0.9480 0.7828 0.5903 0.5903 0.3675 0.3462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1913.14224170 -Hartree energ DENC = -7526.79969103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15760279 PAW double counting = 8889.36920533 -8901.43813520 entropy T*S EENTRO = 0.02553028 eigenvalues EBANDS = -1201.32971559 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.14045792 eV energy without entropy = -59.16598820 energy(sigma->0) = -59.14896801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 726 total energy-change (2. order) :-0.6048109E-03 (-0.2504648E-04) number of electron 76.0000322 magnetization augmentation part 11.1486713 magnetization Broyden mixing: rms(total) = 0.89391E-02 rms(broyden)= 0.88247E-02 rms(prec ) = 0.12921E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2701 3.6970 2.5213 1.6763 1.6763 1.5138 1.1810 0.9868 0.9868 0.8251 0.8251 0.5896 0.5896 0.3675 0.3460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1913.14224170 -Hartree energ DENC = -7526.92249813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15915309 PAW double counting = 8888.65288802 -8900.72376080 entropy T*S EENTRO = 0.02420513 eigenvalues EBANDS = -1201.20579554 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.14106273 eV energy without entropy = -59.16526786 energy(sigma->0) = -59.14913111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) :-0.1157566E-03 (-0.1266500E-04) number of electron 76.0000322 magnetization augmentation part 11.1474970 magnetization Broyden mixing: rms(total) = 0.18698E-02 rms(broyden)= 0.18021E-02 rms(prec ) = 0.27292E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3525 4.1878 2.5009 2.5009 1.6274 1.6274 1.1140 1.1140 0.9955 0.9955 0.9491 0.7806 0.5901 0.5901 0.3675 0.3460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1913.14224170 -Hartree energ DENC = -7526.96751550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15896778 PAW double counting = 8888.95792316 -8901.02902752 entropy T*S EENTRO = 0.02515401 eigenvalues EBANDS = -1201.16142591 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.14117849 eV energy without entropy = -59.16633250 energy(sigma->0) = -59.14956316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 586 total energy-change (2. order) :-0.1318233E-03 (-0.2614214E-05) number of electron 76.0000322 magnetization augmentation part 11.1469960 magnetization Broyden mixing: rms(total) = 0.10577E-02 rms(broyden)= 0.98110E-03 rms(prec ) = 0.14329E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4522 5.3440 2.7100 2.5871 1.6572 1.6572 1.3168 1.3168 1.0075 1.0075 1.0638 0.8857 0.7886 0.5900 0.5900 0.3675 0.3460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1913.14224170 -Hartree energ DENC = -7527.00282015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15921043 PAW double counting = 8889.90105700 -8901.97238289 entropy T*S EENTRO = 0.02551855 eigenvalues EBANDS = -1201.12663874 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.14131031 eV energy without entropy = -59.16682886 energy(sigma->0) = -59.14981649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 591 total energy-change (2. order) :-0.6153367E-04 (-0.2611301E-05) number of electron 76.0000322 magnetization augmentation part 11.1475201 magnetization Broyden mixing: rms(total) = 0.22253E-02 rms(broyden)= 0.22098E-02 rms(prec ) = 0.32123E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4994 6.1228 2.9520 2.4785 1.9744 1.5923 1.5923 1.0053 1.0053 1.0685 1.0685 1.0079 0.9363 0.7915 0.5900 0.5900 0.3675 0.3460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1913.14224170 -Hartree energ DENC = -7527.01366481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15894030 PAW double counting = 8890.06414306 -8902.13537388 entropy T*S EENTRO = 0.02511168 eigenvalues EBANDS = -1201.11527367 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.14137184 eV energy without entropy = -59.16648352 energy(sigma->0) = -59.14974240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 524 total energy-change (2. order) :-0.1965999E-04 (-0.8864953E-06) number of electron 76.0000322 magnetization augmentation part 11.1472211 magnetization Broyden mixing: rms(total) = 0.46580E-03 rms(broyden)= 0.44203E-03 rms(prec ) = 0.64094E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5246 6.4423 3.1390 2.4877 2.2001 1.6172 1.6172 1.1360 1.1360 1.1576 1.0087 1.0087 0.9070 0.9070 0.7841 0.5900 0.5900 0.3675 0.3460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1913.14224170 -Hartree energ DENC = -7527.01643610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15877653 PAW double counting = 8889.97116683 -8902.04219739 entropy T*S EENTRO = 0.02535403 eigenvalues EBANDS = -1201.11280090 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.14139150 eV energy without entropy = -59.16674554 energy(sigma->0) = -59.14984285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1704145E-04 (-0.1937969E-06) number of electron 76.0000322 magnetization augmentation part 11.1473484 magnetization Broyden mixing: rms(total) = 0.10940E-02 rms(broyden)= 0.10931E-02 rms(prec ) = 0.15890E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6125 7.1010 3.6375 2.5576 2.5576 1.6075 1.6075 1.6705 1.0191 1.0191 1.1835 1.0675 1.0675 0.9752 0.8813 0.7924 0.5900 0.5900 0.3675 0.3460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1913.14224170 -Hartree energ DENC = -7527.01728474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15864873 PAW double counting = 8889.83737935 -8901.90831236 entropy T*S EENTRO = 0.02525684 eigenvalues EBANDS = -1201.11184185 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.14140854 eV energy without entropy = -59.16666538 energy(sigma->0) = -59.14982749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 509 total energy-change (2. order) :-0.9827323E-05 (-0.8175749E-06) number of electron 76.0000322 magnetization augmentation part 11.1473484 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1913.14224170 -Hartree energ DENC = -7527.01938642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15869487 PAW double counting = 8889.77787593 -8901.84881529 entropy T*S EENTRO = 0.02549842 eigenvalues EBANDS = -1201.11003138 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.14141837 eV energy without entropy = -59.16691679 energy(sigma->0) = -59.14991785 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -96.0953 2 -95.8833 3 -76.1262 4 -85.9861 5 -86.0012 6 -86.0229 7 -85.1867 8 -85.4992 9 -87.0191 10 -85.6106 11 -87.4063 12 -86.2727 E-fermi : -6.9651 XC(G=0): -2.1752 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.6892 2.00000 2 -31.4196 2.00000 3 -30.6716 2.00000 4 -30.1111 2.00000 5 -29.9968 2.00000 6 -29.9597 2.00000 7 -29.5382 2.00000 8 -29.1826 2.00000 9 -27.6224 2.00000 10 -21.0896 2.00000 11 -15.1677 2.00000 12 -14.4803 2.00000 13 -13.9705 2.00000 14 -13.2564 2.00000 15 -12.9160 2.00000 16 -12.4251 2.00000 17 -12.2643 2.00000 18 -12.2500 2.00000 19 -11.9731 2.00000 20 -11.6902 2.00000 21 -11.3203 2.00000 22 -11.1636 2.00000 23 -10.9153 2.00000 24 -10.8827 2.00000 25 -10.8206 2.00000 26 -10.5898 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.892 27.763 0.001 0.000 0.001 0.001 0.000 0.001 27.763 38.752 0.001 0.000 0.001 0.002 0.000 0.001 0.001 0.001 4.384 -0.000 0.001 8.180 -0.000 0.002 0.000 0.000 -0.000 4.386 -0.000 -0.000 8.185 -0.000 0.001 0.001 0.001 -0.000 4.387 0.002 -0.000 8.187 0.001 0.002 8.180 -0.000 0.002 15.275 -0.001 0.004 0.000 0.000 -0.000 8.185 -0.000 -0.001 15.283 -0.000 0.001 0.001 0.002 -0.000 8.187 0.004 -0.000 15.287 total augmentation occupancy for first ion, spin component: 1 13.023 -7.031 1.222 0.106 -0.495 -0.547 -0.046 0.225 -7.031 4.005 -0.845 -0.073 0.343 0.365 0.030 -0.150 1.222 -0.845 5.334 -0.103 0.432 -1.704 0.046 -0.204 0.106 -0.073 -0.103 6.348 0.070 0.046 -2.176 -0.028 -0.495 0.343 0.432 0.070 6.313 -0.205 -0.028 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------------------------------------------------------------------------------------- Total -9.9022157 -12.0720306 -10.9829383 -0.0110237 -0.0955066 -0.3207006 in kB -15.8651055 -19.3415337 -17.5966148 -0.0176619 -0.1530185 -0.5138192 external PRESSURE = -17.6010847 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 ----------------------------------------------------------------------------------------------- 0.238E+02 -.542E+02 -.577E+01 -.242E+02 0.548E+02 0.581E+01 0.362E+00 -.554E+00 -.488E-01 -.277E-02 0.557E-02 -.869E-04 0.299E+02 0.293E+02 -.111E+02 -.352E+02 -.293E+02 0.147E+02 0.508E+01 -.580E-01 -.323E+01 0.186E-02 -.808E-02 -.343E-02 0.566E+02 -.313E+02 -.334E+02 -.711E+02 0.262E+02 0.391E+02 0.144E+02 0.497E+01 -.575E+01 0.127E-03 -.544E-02 -.274E-02 0.607E+01 -.233E+03 0.346E+03 -.761E+00 0.257E+03 -.390E+03 -.524E+01 -.245E+02 0.438E+02 -.110E-02 0.670E-02 -.351E-02 -.142E+03 -.245E+03 -.308E+03 0.167E+03 0.271E+03 0.344E+03 -.246E+02 -.262E+02 -.360E+02 0.256E-03 0.737E-02 0.281E-02 0.392E+03 -.131E+03 -.924E+02 -.442E+03 0.127E+03 0.104E+03 0.501E+02 0.341E+01 -.115E+02 -.557E-02 0.320E-02 0.570E-03 0.381E+03 0.426E+02 -.223E+03 -.421E+03 -.289E+02 0.244E+03 0.393E+02 -.138E+02 -.213E+02 -.574E-02 -.607E-02 0.471E-03 -.473E+02 0.289E+03 -.348E+03 0.651E+02 -.322E+03 0.380E+03 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.953 0.507 2.087 2 0.606 0.912 0.489 2.007 3 0.994 2.038 0.023 3.055 4 1.475 3.748 0.006 5.230 5 1.476 3.748 0.006 5.230 6 1.476 3.748 0.006 5.230 7 1.474 3.753 0.006 5.233 8 1.475 3.749 0.006 5.230 9 1.494 3.637 0.012 5.143 10 1.477 3.741 0.006 5.223 11 1.506 3.567 0.006 5.080 12 1.512 3.518 0.005 5.034 -------------------------------------------------- tot 15.59 37.11 1.08 53.78 total amount of memory used by VASP MPI-rank0 241668. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1620. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 193.355 User time (sec): 192.312 System time (sec): 1.044 Elapsed time (sec): 193.836 Maximum memory used (kb): 910492. Average memory used (kb): N/A Minor page faults: 183084 Major page faults: 0 Voluntary context switches: 4073