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 0.315 0.771 0.533- 4 1.56 6 1.58 5 1.58 3 1.79 2 0.314 0.350 0.537- 10 1.51 8 1.62 7 1.63 3 0.404 0.616 0.519- 9 1.37 1 1.79 4 0.317 0.853 0.400- 1 1.56 5 0.385 0.852 0.650- 1 1.58 6 0.168 0.733 0.575- 1 1.58 7 0.199 0.430 0.618- 2 1.63 8 0.320 0.219 0.632- 2 1.62 9 0.527 0.654 0.471- 3 1.37 10 0.273 0.311 0.397- 2 1.51 11 0.450 0.462 0.395- 12 0.553 0.321 0.519- 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) 0.315014250 0.771409410 0.533192690 0.314440230 0.350084040 0.536852960 0.403853130 0.616166180 0.518747860 0.317480550 0.852953140 0.399946570 0.384600090 0.852272400 0.649948770 0.167551910 0.733320180 0.574608400 0.198768090 0.430018390 0.618428380 0.320447840 0.219056290 0.632334340 0.527083470 0.653695290 0.471457310 0.272673360 0.311333210 0.397202070 0.449775670 0.461739460 0.395260750 0.552715150 0.320703790 0.519290650 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) 0.31501425 0.77140941 0.53319269 0.31444023 0.35008404 0.53685296 0.40385313 0.61616618 0.51874786 0.31748055 0.85295314 0.39994657 0.38460009 0.85227240 0.64994877 0.16755191 0.73332018 0.57460840 0.19876809 0.43001839 0.61842838 0.32044784 0.21905629 0.63233434 0.52708347 0.65369529 0.47145731 0.27267336 0.31133321 0.39720207 0.44977567 0.46173946 0.39526075 0.55271515 0.32070379 0.51929065 position of ions in cartesian coordinates (Angst): 3.15014250 7.71409410 5.33192690 3.14440230 3.50084040 5.36852960 4.03853130 6.16166180 5.18747860 3.17480550 8.52953140 3.99946570 3.84600090 8.52272400 6.49948770 1.67551910 7.33320180 5.74608400 1.98768090 4.30018390 6.18428380 3.20447840 2.19056290 6.32334340 5.27083470 6.53695290 4.71457310 2.72673360 3.11333210 3.97202070 4.49775670 4.61739460 3.95260750 5.52715150 3.20703790 5.19290650 -------------------------------------------------------------------------------------------------------- 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 241670. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1622. 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 2281 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 : 904 total energy-change (2. order) : 0.7952217E+03 (-0.2576121E+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 = 1614.21108862 -Hartree energ DENC = -7126.46739948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.26854550 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00206232 eigenvalues EBANDS = -439.60648497 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 795.22168065 eV energy without entropy = 795.21961832 energy(sigma->0) = 795.22099321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6868591E+03 (-0.6704823E+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 = 1614.21108862 -Hartree energ DENC = -7126.46739948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.26854550 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00438532 eigenvalues EBANDS = -1126.45918246 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 108.36253551 eV energy without entropy = 108.36692083 energy(sigma->0) = 108.36399728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1668551E+03 (-0.1659765E+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 = 1614.21108862 -Hartree energ DENC = -7126.46739948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.26854550 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01108092 eigenvalues EBANDS = -1293.32979110 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.49260689 eV energy without entropy = -58.50368781 energy(sigma->0) = -58.49630053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.5082596E+01 (-0.5052272E+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 = 1614.21108862 -Hartree energ DENC = -7126.46739948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.26854550 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01167849 eigenvalues EBANDS = -1298.41298442 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.57520263 eV energy without entropy = -63.58688113 energy(sigma->0) = -63.57909546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1051828E+00 (-0.1050077E+00) number of electron 76.0000296 magnetization augmentation part 12.1041990 magnetization Broyden mixing: rms(total) = 0.20254E+01 rms(broyden)= 0.20215E+01 rms(prec ) = 0.24968E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.21108862 -Hartree energ DENC = -7126.46739948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.26854550 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159657 eigenvalues EBANDS = -1298.51808532 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.68038546 eV energy without entropy = -63.69198203 energy(sigma->0) = -63.68425098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) : 0.3039815E+01 (-0.7732864E+01) number of electron 76.0000240 magnetization augmentation part 10.8682685 magnetization Broyden mixing: rms(total) = 0.19719E+01 rms(broyden)= 0.19659E+01 rms(prec ) = 0.25321E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5180 0.5180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.21108862 -Hartree energ DENC = -7232.89947091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.29815843 PAW double counting = 6443.14162453 -6458.12560243 entropy T*S EENTRO = 0.01166400 eigenvalues EBANDS = -1193.01053611 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.64057009 eV energy without entropy = -60.65223409 energy(sigma->0) = -60.64445809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 883 total energy-change (2. order) : 0.2421998E+01 (-0.4778177E+01) number of electron 76.0000284 magnetization augmentation part 11.2506008 magnetization Broyden mixing: rms(total) = 0.95984E+00 rms(broyden)= 0.95252E+00 rms(prec ) = 0.12045E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7845 1.1930 0.3761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.21108862 -Hartree energ DENC = -7226.52441816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.85036280 PAW double counting = 6892.75810347 -6906.56633857 entropy T*S EENTRO = 0.01159656 eigenvalues EBANDS = -1197.69147053 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.21857201 eV energy without entropy = -58.23016857 energy(sigma->0) = -58.22243753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 865 total energy-change (2. order) : 0.9623769E+00 (-0.3066294E+00) number of electron 76.0000273 magnetization augmentation part 11.1904760 magnetization Broyden mixing: rms(total) = 0.57423E+00 rms(broyden)= 0.57303E+00 rms(prec ) = 0.79432E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9166 1.6763 0.4241 0.6493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.21108862 -Hartree energ DENC = -7233.66680200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.37025099 PAW double counting = 7686.95583996 -7700.05919454 entropy T*S EENTRO = 0.02508526 eigenvalues EBANDS = -1190.82496714 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.25619507 eV energy without entropy = -57.28128033 energy(sigma->0) = -57.26455682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) :-0.1153103E+00 (-0.8540869E+00) number of electron 76.0000242 magnetization augmentation part 10.9798024 magnetization Broyden mixing: rms(total) = 0.85695E+00 rms(broyden)= 0.85020E+00 rms(prec ) = 0.11599E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9000 1.8398 1.0010 0.3796 0.3796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.21108862 -Hartree energ DENC = -7238.29490209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.71586536 PAW double counting = 8272.39137440 -8284.90174821 entropy T*S EENTRO = 0.04477123 eigenvalues EBANDS = -1187.27045847 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.37150537 eV energy without entropy = -57.41627660 energy(sigma->0) = -57.38642911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 903 total energy-change (2. order) : 0.3647752E+00 (-0.4344323E+00) number of electron 76.0000269 magnetization augmentation part 11.1514456 magnetization Broyden mixing: rms(total) = 0.25800E+00 rms(broyden)= 0.24777E+00 rms(prec ) = 0.36237E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0015 2.2364 1.1250 0.9147 0.3657 0.3657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.21108862 -Hartree energ DENC = -7238.21725678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.75823440 PAW double counting = 8496.03463369 -8508.17098747 entropy T*S EENTRO = 0.03627884 eigenvalues EBANDS = -1187.39122524 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.00673015 eV energy without entropy = -57.04300899 energy(sigma->0) = -57.01882310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 795 total energy-change (2. order) :-0.3400035E-01 (-0.4737971E-01) number of electron 76.0000258 magnetization augmentation part 11.0929204 magnetization Broyden mixing: rms(total) = 0.12368E+00 rms(broyden)= 0.12204E+00 rms(prec ) = 0.16354E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0388 2.2866 1.4852 1.0113 0.7257 0.3621 0.3621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.21108862 -Hartree energ DENC = -7240.06204908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.85687259 PAW double counting = 8654.36361704 -8666.31117259 entropy T*S EENTRO = 0.02836920 eigenvalues EBANDS = -1185.85996007 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.04073050 eV energy without entropy = -57.06909970 energy(sigma->0) = -57.05018690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) :-0.1218878E-01 (-0.2385185E-01) number of electron 76.0000266 magnetization augmentation part 11.1276745 magnetization Broyden mixing: rms(total) = 0.16202E+00 rms(broyden)= 0.16078E+00 rms(prec ) = 0.23426E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0271 2.4610 1.6907 0.9591 0.3600 0.3600 0.7373 0.6214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.21108862 -Hartree energ DENC = -7240.60030329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.87922606 PAW double counting = 8635.47370653 -8647.39970424 entropy T*S EENTRO = 0.04626075 eigenvalues EBANDS = -1185.39569750 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.05291928 eV energy without entropy = -57.09918003 energy(sigma->0) = -57.06833953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.9755678E-03 (-0.3459640E-01) number of electron 76.0000256 magnetization augmentation part 11.0755484 magnetization Broyden mixing: rms(total) = 0.22212E+00 rms(broyden)= 0.21992E+00 rms(prec ) = 0.30899E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9618 2.3037 1.7393 0.9085 0.9085 0.8658 0.3638 0.3638 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.21108862 -Hartree energ DENC = -7240.69426989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.89643908 PAW double counting = 8637.71880899 -8649.61758709 entropy T*S EENTRO = 0.01385233 eigenvalues EBANDS = -1185.31473067 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.05389485 eV energy without entropy = -57.06774718 energy(sigma->0) = -57.05851229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 820 total energy-change (2. order) : 0.1696550E-01 (-0.1003392E-01) number of electron 76.0000261 magnetization augmentation part 11.1044381 magnetization Broyden mixing: rms(total) = 0.25830E-01 rms(broyden)= 0.22045E-01 rms(prec ) = 0.32074E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0033 2.3740 2.1104 0.9391 0.9391 0.9764 0.6760 0.3649 0.3649 0.2851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.21108862 -Hartree energ DENC = -7240.59337182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.88645490 PAW double counting = 8618.76987894 -8630.67624735 entropy T*S EENTRO = 0.03035483 eigenvalues EBANDS = -1185.39759125 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.03692935 eV energy without entropy = -57.06728418 energy(sigma->0) = -57.04704762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) :-0.1252122E-01 (-0.3666940E-03) number of electron 76.0000262 magnetization augmentation part 11.1079893 magnetization Broyden mixing: rms(total) = 0.12422E-01 rms(broyden)= 0.11541E-01 rms(prec ) = 0.22336E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0641 2.4921 2.2584 1.3903 1.0088 1.0088 0.7360 0.7360 0.3647 0.3647 0.2807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.21108862 -Hartree energ DENC = -7240.65480294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.88440917 PAW double counting = 8605.62711272 -8617.52522995 entropy T*S EENTRO = 0.03011685 eigenvalues EBANDS = -1185.35464882 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.04945057 eV energy without entropy = -57.07956742 energy(sigma->0) = -57.05948952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.5349965E-02 (-0.7513654E-03) number of electron 76.0000263 magnetization augmentation part 11.1157699 magnetization Broyden mixing: rms(total) = 0.61494E-01 rms(broyden)= 0.61243E-01 rms(prec ) = 0.88458E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1383 2.7780 2.4748 1.8547 0.9595 0.9595 0.9751 0.7552 0.7552 0.3647 0.3647 0.2804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.21108862 -Hartree energ DENC = -7240.52303767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.87605068 PAW double counting = 8597.54514139 -8609.44332997 entropy T*S EENTRO = 0.03410275 eigenvalues EBANDS = -1185.48732012 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.05480053 eV energy without entropy = -57.08890328 energy(sigma->0) = -57.06616812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.8281561E-03 (-0.1053056E-02) number of electron 76.0000261 magnetization augmentation part 11.1066282 magnetization Broyden mixing: rms(total) = 0.66053E-02 rms(broyden)= 0.47814E-02 rms(prec ) = 0.71200E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1681 3.0491 2.3166 1.5545 1.5545 1.0705 1.0705 0.8251 0.7831 0.7831 0.3646 0.3646 0.2804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.21108862 -Hartree energ DENC = -7240.44956197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.87553213 PAW double counting = 8598.11457214 -8610.01539786 entropy T*S EENTRO = 0.02857018 eigenvalues EBANDS = -1185.55127940 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.05397238 eV energy without entropy = -57.08254255 energy(sigma->0) = -57.06349577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.2429967E-02 (-0.3083687E-04) number of electron 76.0000261 magnetization augmentation part 11.1063506 magnetization Broyden mixing: rms(total) = 0.40732E-02 rms(broyden)= 0.38866E-02 rms(prec ) = 0.57297E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2557 3.8604 2.3743 2.3743 1.1813 1.1813 0.9429 0.9429 0.8217 0.8217 0.8138 0.3646 0.3646 0.2804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.21108862 -Hartree energ DENC = -7240.39196677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.87317353 PAW double counting = 8601.09137960 -8612.99232940 entropy T*S EENTRO = 0.02840183 eigenvalues EBANDS = -1185.60865353 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.05640234 eV energy without entropy = -57.08480417 energy(sigma->0) = -57.06586962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) :-0.7244447E-03 (-0.7410239E-04) number of electron 76.0000262 magnetization augmentation part 11.1083243 magnetization Broyden mixing: rms(total) = 0.13999E-01 rms(broyden)= 0.13945E-01 rms(prec ) = 0.19912E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3870 5.2112 2.6372 2.2866 1.7149 1.1184 1.1184 0.9396 0.9396 0.8206 0.8206 0.8010 0.3646 0.3646 0.2804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.21108862 -Hartree energ DENC = -7240.34352796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.87099004 PAW double counting = 8603.65992152 -8615.56260097 entropy T*S EENTRO = 0.03001912 eigenvalues EBANDS = -1185.65552093 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.05712679 eV energy without entropy = -57.08714591 energy(sigma->0) = -57.06713316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 726 total energy-change (2. order) :-0.3047817E-03 (-0.1073883E-03) number of electron 76.0000261 magnetization augmentation part 11.1056144 magnetization Broyden mixing: rms(total) = 0.65891E-02 rms(broyden)= 0.63758E-02 rms(prec ) = 0.91544E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4545 6.0246 2.7165 2.2073 2.2073 1.1908 1.0880 1.0880 0.9454 0.9454 0.8051 0.8051 0.7845 0.3646 0.3646 0.2804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.21108862 -Hartree energ DENC = -7240.28521696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.86911626 PAW double counting = 8604.72667573 -8616.62926968 entropy T*S EENTRO = 0.02813308 eigenvalues EBANDS = -1185.71046240 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.05743157 eV energy without entropy = -57.08556465 energy(sigma->0) = -57.06680926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.2296808E-03 (-0.2270442E-05) number of electron 76.0000261 magnetization augmentation part 11.1058459 magnetization Broyden mixing: rms(total) = 0.48789E-02 rms(broyden)= 0.48756E-02 rms(prec ) = 0.69574E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5331 6.6050 3.1056 2.4152 2.4152 1.4271 1.1120 1.1120 1.0955 0.9222 0.9222 0.8033 0.8033 0.7817 0.3646 0.3646 0.2804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.21108862 -Hartree energ DENC = -7240.27769205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.86890009 PAW double counting = 8603.93177729 -8615.83484700 entropy T*S EENTRO = 0.02827189 eigenvalues EBANDS = -1185.71766388 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.05766125 eV energy without entropy = -57.08593314 energy(sigma->0) = -57.06708521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.9568167E-04 (-0.1268121E-04) number of electron 76.0000261 magnetization augmentation part 11.1068102 magnetization Broyden mixing: rms(total) = 0.20961E-02 rms(broyden)= 0.20057E-02 rms(prec ) = 0.28851E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5425 7.1005 3.1664 2.3530 2.3530 1.7692 1.0132 1.0132 1.0946 1.0946 0.9391 0.9391 0.7995 0.7995 0.7774 0.3646 0.3646 0.2804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.21108862 -Hartree energ DENC = -7240.27285502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.86885107 PAW double counting = 8603.53634577 -8615.43943401 entropy T*S EENTRO = 0.02891023 eigenvalues EBANDS = -1185.72316738 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.05775693 eV energy without entropy = -57.08666716 energy(sigma->0) = -57.06739368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3163548E-04 (-0.8913183E-06) number of electron 76.0000261 magnetization augmentation part 11.1065644 magnetization Broyden mixing: rms(total) = 0.45403E-03 rms(broyden)= 0.45263E-03 rms(prec ) = 0.64374E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6320 7.4836 3.8278 2.6306 2.3635 1.9788 1.3326 1.3326 0.3646 0.3646 1.0588 1.0588 1.0161 0.9474 0.9474 0.8050 0.8050 0.7774 0.2804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.21108862 -Hartree energ DENC = -7240.27158386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.86891999 PAW double counting = 8603.64565526 -8615.54871554 entropy T*S EENTRO = 0.02876707 eigenvalues EBANDS = -1185.72442390 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.05778857 eV energy without entropy = -57.08655564 energy(sigma->0) = -57.06737759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 527 total energy-change (2. order) :-0.2655909E-04 (-0.2128448E-06) number of electron 76.0000261 magnetization augmentation part 11.1065429 magnetization Broyden mixing: rms(total) = 0.29015E-03 rms(broyden)= 0.28967E-03 rms(prec ) = 0.41927E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6258 7.6167 4.2701 2.6837 2.1844 2.1844 1.4215 0.3646 0.3646 0.2804 1.1987 1.1987 1.0387 1.0387 0.9355 0.9355 0.8013 0.8013 0.8071 0.7645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.21108862 -Hartree energ DENC = -7240.26896076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.86888513 PAW double counting = 8603.55124005 -8615.45424774 entropy T*S EENTRO = 0.02874843 eigenvalues EBANDS = -1185.72707264 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.05781513 eV energy without entropy = -57.08656355 energy(sigma->0) = -57.06739794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 470 total energy-change (2. order) :-0.4926619E-05 (-0.3051131E-07) number of electron 76.0000261 magnetization augmentation part 11.1065429 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.21108862 -Hartree energ DENC = -7240.26754742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.86882102 PAW double counting = 8603.56622332 -8615.46913999 entropy T*S EENTRO = 0.02874797 eigenvalues EBANDS = -1185.72851736 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.05782005 eV energy without entropy = -57.08656802 energy(sigma->0) = -57.06740271 -------------------------------------------------------------------------------------------------------- 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 -96.3308 2 -96.9892 3 -76.8603 4 -86.3967 5 -86.4206 6 -86.3506 7 -86.2028 8 -85.5954 9 -87.6172 10 -86.3439 11 -84.6847 12 -83.3280 E-fermi : -6.6471 XC(G=0): -2.2168 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.4037 2.00000 2 -31.0522 2.00000 3 -30.9848 2.00000 4 -30.3994 2.00000 5 -30.3439 2.00000 6 -30.2136 2.00000 7 -29.5000 2.00000 8 -27.6543 2.00000 9 -26.0350 2.00000 10 -20.6189 2.00000 11 -14.9173 2.00000 12 -14.2957 2.00000 13 -13.5621 2.00000 14 -13.0263 2.00000 15 -12.7803 2.00000 16 -12.5614 2.00000 17 -12.4549 2.00000 18 -12.2886 2.00000 19 -12.1577 2.00000 20 -11.7784 2.00000 21 -11.3386 2.00000 22 -11.2478 2.00000 23 -11.2387 2.00000 24 -11.0440 2.00000 25 -10.8978 2.00000 26 -10.6884 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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 19.927 27.812 0.004 0.003 -0.000 0.007 0.006 -0.001 27.812 38.821 0.005 0.004 -0.000 0.009 0.008 -0.001 0.004 0.005 4.392 -0.002 0.001 8.196 -0.003 0.002 0.003 0.004 -0.002 4.394 0.000 -0.003 8.200 0.001 -0.000 -0.000 0.001 0.000 4.394 0.002 0.001 8.200 0.007 0.009 8.196 -0.003 0.002 15.304 -0.005 0.005 0.006 0.008 -0.003 8.200 0.001 -0.005 15.312 0.002 -0.001 -0.001 0.002 0.001 8.200 0.005 0.002 15.311 total augmentation occupancy for first ion, spin component: 1 13.308 -7.269 1.197 0.099 -0.731 -0.495 -0.031 0.301 -7.269 4.218 -0.836 -0.089 0.510 0.322 0.023 -0.194 1.197 -0.836 5.443 -0.403 0.720 -1.763 0.173 -0.324 0.099 -0.089 -0.403 6.674 0.121 0.174 -2.307 -0.055 -0.731 0.510 0.720 0.121 6.022 -0.324 -0.054 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------------------------------------------------------------------------------------- Total -16.8058283 -9.5196565 -10.4966020 1.3543677 1.7010899 5.9609308 in kB -26.9259171 -15.2521779 -16.8174178 2.1699372 2.7254477 9.5504682 external PRESSURE = -19.6651709 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 ----------------------------------------------------------------------------------------------- 0.246E+02 -.252E+02 -.817E+01 -.246E+02 0.245E+02 0.703E+01 -.586E+00 0.812E+00 0.118E+01 0.163E-02 -.242E-02 -.813E-05 -.306E+02 -.482E+01 -.583E+02 0.202E+02 -.455E+01 0.557E+02 0.132E+02 0.908E+01 0.499E+01 -.204E-02 0.165E-02 0.318E-03 0.810E+02 0.261E+02 -.105E+03 -.951E+02 -.500E+02 0.122E+03 0.150E+02 0.231E+02 -.177E+02 -.142E-02 0.323E-02 -.572E-03 0.486E+02 -.201E+03 0.334E+03 -.477E+02 0.228E+03 -.379E+03 -.916E+00 -.271E+02 0.444E+02 0.109E-02 -.314E-02 0.132E-02 -.133E+03 -.182E+03 -.314E+03 0.155E+03 0.209E+03 0.351E+03 -.221E+02 -.267E+02 -.376E+02 0.606E-05 -.385E-02 -.175E-02 0.382E+03 -.294E+02 -.105E+03 -.430E+03 0.172E+02 0.119E+03 0.480E+02 0.121E+02 -.136E+02 0.352E-02 -.130E-02 -.556E-03 0.304E+03 -.445E+02 -.226E+03 -.338E+03 0.653E+02 0.251E+03 0.354E+02 -.205E+02 -.252E+02 0.509E-03 0.262E-02 -.497E-03 0.216E+02 0.237E+03 -.259E+03 -.193E+02 -.274E+03 0.286E+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 0.639 0.961 0.507 2.108 2 0.605 0.824 0.431 1.859 3 1.069 1.828 0.027 2.924 4 1.476 3.752 0.007 5.235 5 1.477 3.740 0.006 5.223 6 1.476 3.746 0.006 5.229 7 1.479 3.720 0.006 5.205 8 1.478 3.726 0.006 5.210 9 1.497 3.633 0.014 5.145 10 1.479 3.773 0.008 5.260 11 1.503 3.582 0.002 5.088 12 1.492 3.586 0.001 5.078 -------------------------------------------------- tot 15.67 36.87 1.02 53.56 total amount of memory used by VASP MPI-rank0 241670. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1622. 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): 196.944 User time (sec): 196.032 System time (sec): 0.912 Elapsed time (sec): 197.054 Maximum memory used (kb): 911492. Average memory used (kb): N/A Minor page faults: 172765 Major page faults: 0 Voluntary context switches: 2747