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 2024.09.19 23:03:54 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 0.313 0.769 0.536- 4 1.57 5 1.58 6 1.58 3 1.77 2 0.308 0.365 0.536- 10 1.50 7 1.61 8 1.63 3 0.393 0.612 0.521- 9 1.39 1 1.77 4 0.317 0.850 0.401- 1 1.57 5 0.385 0.849 0.651- 1 1.58 6 0.164 0.736 0.577- 1 1.58 7 0.187 0.433 0.617- 2 1.61 8 0.330 0.237 0.634- 2 1.63 9 0.519 0.643 0.473- 3 1.39 10 0.271 0.318 0.398- 2 1.50 11 0.467 0.437 0.394- 12 0.572 0.324 0.509- 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) 0.312705740 0.768511680 0.535765460 0.308400040 0.365338060 0.535720080 0.393010610 0.611682370 0.520627530 0.316611290 0.849925350 0.401434700 0.384528030 0.849190440 0.650858830 0.163556290 0.736184710 0.577316680 0.186837340 0.433433670 0.617319650 0.330139090 0.236779300 0.634330280 0.519444520 0.642530840 0.472773710 0.271149870 0.318400490 0.397707360 0.466518480 0.436746720 0.393985280 0.571502450 0.324028160 0.509431180 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) 0.31270574 0.76851168 0.53576546 0.30840004 0.36533806 0.53572008 0.39301061 0.61168237 0.52062753 0.31661129 0.84992535 0.40143470 0.38452803 0.84919044 0.65085883 0.16355629 0.73618471 0.57731668 0.18683734 0.43343367 0.61731965 0.33013909 0.23677930 0.63433028 0.51944452 0.64253084 0.47277371 0.27114987 0.31840049 0.39770736 0.46651848 0.43674672 0.39398528 0.57150245 0.32402816 0.50943118 position of ions in cartesian coordinates (Angst): 3.12705740 7.68511680 5.35765460 3.08400040 3.65338060 5.35720080 3.93010610 6.11682370 5.20627530 3.16611290 8.49925350 4.01434700 3.84528030 8.49190440 6.50858830 1.63556290 7.36184710 5.77316680 1.86837340 4.33433670 6.17319650 3.30139090 2.36779300 6.34330280 5.19444520 6.42530840 4.72773710 2.71149870 3.18400490 3.97707360 4.66518480 4.36746720 3.93985280 5.71502450 3.24028160 5.09431180 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2270 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 : 904 total energy-change (2. order) : 0.7947338E+03 (-0.2575298E+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 = 1578.98965875 -Hartree energ DENC = -7092.07091329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.21373773 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00899976 eigenvalues EBANDS = -439.22154238 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 794.73380923 eV energy without entropy = 794.72480947 energy(sigma->0) = 794.73080931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.6842698E+03 (-0.6673107E+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 = 1578.98965875 -Hartree energ DENC = -7092.07091329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.21373773 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00352732 eigenvalues EBANDS = -1123.47884042 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 110.46398411 eV energy without entropy = 110.46751143 energy(sigma->0) = 110.46515988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1677593E+03 (-0.1668522E+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 = 1578.98965875 -Hartree energ DENC = -7092.07091329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.21373773 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01040213 eigenvalues EBANDS = -1291.25204962 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.29529564 eV energy without entropy = -57.30569777 energy(sigma->0) = -57.29876302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.5554345E+01 (-0.5533424E+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 = 1578.98965875 -Hartree energ DENC = -7092.07091329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.21373773 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01776547 eigenvalues EBANDS = -1296.81375818 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.84964086 eV energy without entropy = -62.86740633 energy(sigma->0) = -62.85556268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 852 total energy-change (2. order) :-0.1207700E+00 (-0.1204165E+00) number of electron 75.9999968 magnetization augmentation part 12.1327680 magnetization Broyden mixing: rms(total) = 0.20900E+01 rms(broyden)= 0.20858E+01 rms(prec ) = 0.26507E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1578.98965875 -Hartree energ DENC = -7092.07091329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.21373773 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01819677 eigenvalues EBANDS = -1296.93495949 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.97041088 eV energy without entropy = -62.98860765 energy(sigma->0) = -62.97647647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 765 total energy-change (2. order) :-0.3187781E+00 (-0.1380436E+02) number of electron 75.9999988 magnetization augmentation part 10.8433510 magnetization Broyden mixing: rms(total) = 0.20098E+01 rms(broyden)= 0.20035E+01 rms(prec ) = 0.25552E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5204 0.5204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1578.98965875 -Hartree energ DENC = -7201.81059807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.40969438 PAW double counting = 6449.97268912 -6465.07958322 entropy T*S EENTRO = 0.01781369 eigenvalues EBANDS = -1191.52136746 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.28918902 eV energy without entropy = -63.30700271 energy(sigma->0) = -63.29512692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 913 total energy-change (2. order) : 0.6394034E+01 (-0.1245740E+01) number of electron 75.9999988 magnetization augmentation part 11.0457843 magnetization Broyden mixing: rms(total) = 0.11004E+01 rms(broyden)= 0.10992E+01 rms(prec ) = 0.13510E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8209 0.8209 0.8209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1578.98965875 -Hartree energ DENC = -7191.93838063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.83203738 PAW double counting = 6920.17406309 -6933.96694645 entropy T*S EENTRO = 0.01485442 eigenvalues EBANDS = -1195.73294585 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.89515552 eV energy without entropy = -56.91000993 energy(sigma->0) = -56.90010699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1972052E+01 (-0.4304596E+01) number of electron 75.9999963 magnetization augmentation part 11.3641319 magnetization Broyden mixing: rms(total) = 0.12787E+01 rms(broyden)= 0.12707E+01 rms(prec ) = 0.18385E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8363 1.5282 0.4904 0.4904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1578.98965875 -Hartree energ DENC = -7193.94060226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.03416667 PAW double counting = 7488.12384457 -7501.22875100 entropy T*S EENTRO = 0.01608705 eigenvalues EBANDS = -1196.59411510 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.86720754 eV energy without entropy = -58.88329459 energy(sigma->0) = -58.87256989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 898 total energy-change (2. order) : 0.2295587E+01 (-0.6140327E+00) number of electron 75.9999973 magnetization augmentation part 11.0562642 magnetization Broyden mixing: rms(total) = 0.59785E+00 rms(broyden)= 0.58936E+00 rms(prec ) = 0.77110E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8458 1.6753 0.8601 0.4239 0.4239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1578.98965875 -Hartree energ DENC = -7201.49508240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.52804483 PAW double counting = 8100.48384938 -8113.23275284 entropy T*S EENTRO = 0.01485410 eigenvalues EBANDS = -1187.59269649 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.57162089 eV energy without entropy = -56.58647499 energy(sigma->0) = -56.57657226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.1282198E+01 (-0.1938265E+01) number of electron 75.9999970 magnetization augmentation part 11.3096284 magnetization Broyden mixing: rms(total) = 0.11106E+01 rms(broyden)= 0.11055E+01 rms(prec ) = 0.16149E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8940 2.0655 0.9673 0.5319 0.5319 0.3735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1578.98965875 -Hartree energ DENC = -7202.07924512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.50513505 PAW double counting = 8331.22803697 -8343.64428494 entropy T*S EENTRO = 0.01992409 eigenvalues EBANDS = -1188.60554703 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.85381844 eV energy without entropy = -57.87374254 energy(sigma->0) = -57.86045981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) : 0.1283046E+01 (-0.3083078E+00) number of electron 75.9999977 magnetization augmentation part 11.1606950 magnetization Broyden mixing: rms(total) = 0.44833E+00 rms(broyden)= 0.44565E+00 rms(prec ) = 0.62759E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8184 2.0969 0.9853 0.5261 0.5261 0.3881 0.3881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1578.98965875 -Hartree energ DENC = -7205.95003777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.79986409 PAW double counting = 8617.21269897 -8629.33227935 entropy T*S EENTRO = 0.03884822 eigenvalues EBANDS = -1184.06202935 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.57077264 eV energy without entropy = -56.60962086 energy(sigma->0) = -56.58372205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.1827344E-01 (-0.5548821E-01) number of electron 75.9999981 magnetization augmentation part 11.0869395 magnetization Broyden mixing: rms(total) = 0.26560E+00 rms(broyden)= 0.26114E+00 rms(prec ) = 0.34299E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8525 2.1867 1.0805 0.6175 0.6175 0.7304 0.3674 0.3674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1578.98965875 -Hartree energ DENC = -7205.91742038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.76726796 PAW double counting = 8634.85827950 -8646.95093493 entropy T*S EENTRO = 0.02623683 eigenvalues EBANDS = -1184.05809072 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.55249920 eV energy without entropy = -56.57873603 energy(sigma->0) = -56.56124481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.2633705E-01 (-0.1005284E+00) number of electron 75.9999972 magnetization augmentation part 11.1746836 magnetization Broyden mixing: rms(total) = 0.38337E+00 rms(broyden)= 0.38146E+00 rms(prec ) = 0.55890E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8404 2.1554 1.2875 0.5708 0.5708 0.7462 0.6989 0.3467 0.3467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1578.98965875 -Hartree energ DENC = -7205.98099363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.76119168 PAW double counting = 8645.83717638 -8657.88116520 entropy T*S EENTRO = 0.01001740 eigenvalues EBANDS = -1184.04722542 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.57883626 eV energy without entropy = -56.58885366 energy(sigma->0) = -56.58217539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) : 0.4623421E-01 (-0.4318383E-01) number of electron 75.9999976 magnetization augmentation part 11.0990551 magnetization Broyden mixing: rms(total) = 0.12454E+00 rms(broyden)= 0.11945E+00 rms(prec ) = 0.16100E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8852 2.1734 1.7422 0.9574 0.6189 0.6189 0.5915 0.5915 0.3367 0.3367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1578.98965875 -Hartree energ DENC = -7206.23464000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.79060251 PAW double counting = 8640.24484449 -8652.24976675 entropy T*S EENTRO = -0.00037622 eigenvalues EBANDS = -1183.80542861 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.53260204 eV energy without entropy = -56.53222583 energy(sigma->0) = -56.53247664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3135446E-01 (-0.1804120E-01) number of electron 75.9999974 magnetization augmentation part 11.1445585 magnetization Broyden mixing: rms(total) = 0.20432E+00 rms(broyden)= 0.20346E+00 rms(prec ) = 0.29952E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9509 2.2100 2.2100 1.0021 1.0021 0.6187 0.6187 0.5866 0.5866 0.3370 0.3370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1578.98965875 -Hartree energ DENC = -7206.47984655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.77544076 PAW double counting = 8628.86064628 -8640.82712954 entropy T*S EENTRO = 0.00623872 eigenvalues EBANDS = -1183.62146871 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.56395651 eV energy without entropy = -56.57019522 energy(sigma->0) = -56.56603608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) : 0.1246093E-01 (-0.1866050E-01) number of electron 75.9999978 magnetization augmentation part 11.0942325 magnetization Broyden mixing: rms(total) = 0.96603E-01 rms(broyden)= 0.93838E-01 rms(prec ) = 0.13087E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9604 2.5516 2.1705 0.9229 0.9229 0.6193 0.6193 0.8165 0.6325 0.6325 0.3384 0.3384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1578.98965875 -Hartree energ DENC = -7206.82886305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.79788348 PAW double counting = 8618.11339120 -8630.05766690 entropy T*S EENTRO = 0.01099808 eigenvalues EBANDS = -1183.30940093 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.55149558 eV energy without entropy = -56.56249366 energy(sigma->0) = -56.55516161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.8212196E-02 (-0.5383187E-03) number of electron 75.9999977 magnetization augmentation part 11.0982639 magnetization Broyden mixing: rms(total) = 0.69299E-01 rms(broyden)= 0.69209E-01 rms(prec ) = 0.98229E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9671 2.4997 2.2052 0.9848 0.9848 1.0260 0.6202 0.6202 0.8098 0.5896 0.5896 0.3376 0.3376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1578.98965875 -Hartree energ DENC = -7206.76560263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.78973249 PAW double counting = 8613.39342373 -8625.33102056 entropy T*S EENTRO = 0.00777204 eigenvalues EBANDS = -1183.37617539 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.55970778 eV energy without entropy = -56.56747981 energy(sigma->0) = -56.56229845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 795 total energy-change (2. order) : 0.3281129E-03 (-0.1923097E-02) number of electron 75.9999976 magnetization augmentation part 11.1131755 magnetization Broyden mixing: rms(total) = 0.30506E-01 rms(broyden)= 0.29412E-01 rms(prec ) = 0.43802E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0254 2.6304 2.2710 1.3953 1.3953 1.0185 0.6205 0.6205 0.7611 0.7611 0.5902 0.5902 0.3377 0.3377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1578.98965875 -Hartree energ DENC = -7206.79803262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.79062242 PAW double counting = 8610.82675659 -8622.77505610 entropy T*S EENTRO = 0.00595140 eigenvalues EBANDS = -1183.33178389 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.55937966 eV energy without entropy = -56.56533106 energy(sigma->0) = -56.56136346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.4434015E-02 (-0.4572995E-03) number of electron 75.9999976 magnetization augmentation part 11.1208809 magnetization Broyden mixing: rms(total) = 0.72660E-01 rms(broyden)= 0.72456E-01 rms(prec ) = 0.10477E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1230 3.2268 2.5013 2.0493 1.1307 1.1307 0.8935 0.8935 0.6204 0.6204 0.7884 0.5956 0.5956 0.3377 0.3377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1578.98965875 -Hartree energ DENC = -7206.69548969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.78426908 PAW double counting = 8608.59677852 -8620.54699977 entropy T*S EENTRO = 0.00479248 eigenvalues EBANDS = -1183.42932683 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.56381368 eV energy without entropy = -56.56860616 energy(sigma->0) = -56.56541117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.2069531E-02 (-0.1422634E-02) number of electron 75.9999977 magnetization augmentation part 11.1068976 magnetization Broyden mixing: rms(total) = 0.13349E-01 rms(broyden)= 0.11651E-01 rms(prec ) = 0.16855E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1693 3.9119 2.4617 2.2446 1.1496 1.1496 0.6203 0.6203 1.0030 0.8904 0.8904 0.7285 0.5972 0.5972 0.3377 0.3377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1578.98965875 -Hartree energ DENC = -7206.65002950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.78401518 PAW double counting = 8609.32772244 -8621.28050593 entropy T*S EENTRO = 0.00582940 eigenvalues EBANDS = -1183.47093827 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.56174415 eV energy without entropy = -56.56757355 energy(sigma->0) = -56.56368728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.2373130E-02 (-0.7050326E-04) number of electron 75.9999976 magnetization augmentation part 11.1097472 magnetization Broyden mixing: rms(total) = 0.59501E-02 rms(broyden)= 0.59434E-02 rms(prec ) = 0.84915E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2317 4.4941 2.6166 2.1914 1.3637 1.3637 1.0118 1.0118 0.8983 0.8983 0.6203 0.6203 0.7476 0.5972 0.5972 0.3377 0.3377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1578.98965875 -Hartree energ DENC = -7206.60675894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.78122077 PAW double counting = 8610.50057531 -8622.45269101 entropy T*S EENTRO = 0.00576532 eigenvalues EBANDS = -1183.51439125 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.56411728 eV energy without entropy = -56.56988260 energy(sigma->0) = -56.56603905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.3180263E-03 (-0.4405947E-04) number of electron 75.9999976 magnetization augmentation part 11.1122352 magnetization Broyden mixing: rms(total) = 0.19886E-01 rms(broyden)= 0.19843E-01 rms(prec ) = 0.28624E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3202 5.6779 2.6062 2.3600 2.0212 1.0464 1.0464 1.0878 0.6203 0.6203 0.9083 0.9083 0.8772 0.7928 0.5973 0.5973 0.3377 0.3377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1578.98965875 -Hartree energ DENC = -7206.54624330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.77907498 PAW double counting = 8610.90639834 -8622.85718173 entropy T*S EENTRO = 0.00547876 eigenvalues EBANDS = -1183.57412489 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.56443530 eV energy without entropy = -56.56991406 energy(sigma->0) = -56.56626155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) : 0.1204598E-03 (-0.1413264E-03) number of electron 75.9999977 magnetization augmentation part 11.1078589 magnetization Broyden mixing: rms(total) = 0.73004E-02 rms(broyden)= 0.69739E-02 rms(prec ) = 0.10104E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3741 6.2670 2.9258 2.4806 1.9843 1.2895 1.2895 1.0798 0.8877 0.8877 0.6203 0.6203 0.8612 0.8612 0.8077 0.5977 0.5977 0.3377 0.3377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1578.98965875 -Hartree energ DENC = -7206.52845121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.77917958 PAW double counting = 8611.28930591 -8623.23945609 entropy T*S EENTRO = 0.00562016 eigenvalues EBANDS = -1183.59267573 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.56431484 eV energy without entropy = -56.56993500 energy(sigma->0) = -56.56618823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 537 total energy-change (2. order) :-0.2739326E-03 (-0.1898954E-05) number of electron 75.9999977 magnetization augmentation part 11.1076729 magnetization Broyden mixing: rms(total) = 0.79693E-02 rms(broyden)= 0.79524E-02 rms(prec ) = 0.11482E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3757 6.4558 2.9170 2.2318 1.8665 1.8665 1.1880 1.1880 0.9272 0.9272 0.6203 0.6203 0.9114 0.9114 0.3377 0.3377 0.8739 0.5974 0.5974 0.7627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1578.98965875 -Hartree energ DENC = -7206.52004696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.77886440 PAW double counting = 8611.69891074 -8623.64913584 entropy T*S EENTRO = 0.00571343 eigenvalues EBANDS = -1183.60105708 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.56458878 eV energy without entropy = -56.57030220 energy(sigma->0) = -56.56649325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 590 total energy-change (2. order) :-0.4303598E-05 (-0.1037230E-04) number of electron 75.9999976 magnetization augmentation part 11.1087327 magnetization Broyden mixing: rms(total) = 0.14448E-02 rms(broyden)= 0.13430E-02 rms(prec ) = 0.18546E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4437 6.9894 3.4138 2.5192 2.0457 1.7100 1.4565 1.1350 1.1350 0.6203 0.6203 0.9292 0.9292 0.3377 0.3377 0.9216 0.9216 0.5975 0.5975 0.8726 0.7846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1578.98965875 -Hartree energ DENC = -7206.51969474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.77886578 PAW double counting = 8611.59358092 -8623.54420707 entropy T*S EENTRO = 0.00580475 eigenvalues EBANDS = -1183.60110525 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.56459308 eV energy without entropy = -56.57039783 energy(sigma->0) = -56.56652799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.5528903E-04 (-0.9035464E-06) number of electron 75.9999976 magnetization augmentation part 11.1090342 magnetization Broyden mixing: rms(total) = 0.10371E-02 rms(broyden)= 0.10010E-02 rms(prec ) = 0.13844E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4743 7.2774 3.5276 2.5128 2.3218 1.7373 1.7373 1.1863 1.1863 0.6203 0.6203 0.3377 0.3377 0.9345 0.9345 0.5975 0.5975 1.0061 1.0061 0.8539 0.8539 0.7742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1578.98965875 -Hartree energ DENC = -7206.51873657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.77891200 PAW double counting = 8611.48940612 -8623.43999192 entropy T*S EENTRO = 0.00577865 eigenvalues EBANDS = -1183.60217919 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.56464837 eV energy without entropy = -56.57042702 energy(sigma->0) = -56.56657459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 497 total energy-change (2. order) :-0.1681433E-04 (-0.2619382E-06) number of electron 75.9999976 magnetization augmentation part 11.1091834 magnetization Broyden mixing: rms(total) = 0.16387E-02 rms(broyden)= 0.16335E-02 rms(prec ) = 0.23595E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5248 7.5534 4.0806 2.6752 2.5078 1.6287 1.6287 1.6415 1.1965 1.1965 0.6203 0.6203 0.3377 0.3377 0.9282 0.9282 0.5975 0.5975 0.9850 0.9850 0.8635 0.8635 0.7719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1578.98965875 -Hartree energ DENC = -7206.51688687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.77887996 PAW double counting = 8611.38722284 -8623.33779558 entropy T*S EENTRO = 0.00574210 eigenvalues EBANDS = -1183.60399016 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.56466518 eV energy without entropy = -56.57040728 energy(sigma->0) = -56.56657921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 460 total energy-change (2. order) :-0.4836655E-05 (-0.3730123E-06) number of electron 75.9999976 magnetization augmentation part 11.1091834 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1578.98965875 -Hartree energ DENC = -7206.51600856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.77890633 PAW double counting = 8611.34600360 -8623.29659603 entropy T*S EENTRO = 0.00572772 eigenvalues EBANDS = -1183.60486561 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.56467002 eV energy without entropy = 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0.00000 0.00000 ------------------------------------------------------------------------------------- Total -13.7296949 -12.2836608 -10.7660153 -0.5239476 4.2164874 4.9785134 in kB -21.9974059 -19.6806029 -17.2490657 -0.8394569 6.7555605 7.9764614 external PRESSURE = -19.6423582 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 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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 0.637 0.963 0.510 2.110 2 0.606 0.827 0.432 1.865 3 1.047 1.873 0.025 2.945 4 1.476 3.749 0.006 5.232 5 1.476 3.745 0.006 5.228 6 1.476 3.747 0.006 5.229 7 1.479 3.725 0.006 5.210 8 1.479 3.717 0.005 5.201 9 1.497 3.629 0.013 5.140 10 1.479 3.773 0.008 5.261 11 1.502 3.577 0.002 5.081 12 1.499 3.558 0.001 5.058 -------------------------------------------------- tot 15.65 36.88 1.02 53.56 total amount of memory used by VASP MPI-rank0 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 201.669 User time (sec): 200.661 System time (sec): 1.008 Elapsed time (sec): 201.850 Maximum memory used (kb): 920392. Average memory used (kb): N/A Minor page faults: 206711 Major page faults: 0 Voluntary context switches: 4227