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 23:14:24 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 0.314 0.772 0.533- 4 1.56 6 1.58 5 1.59 3 1.83 2 0.322 0.353 0.534- 10 1.56 8 1.69 7 1.70 11 2.15 3 0.405 0.614 0.518- 9 1.36 1 1.83 4 0.317 0.853 0.399- 1 1.56 5 0.385 0.852 0.650- 1 1.59 6 0.167 0.733 0.575- 1 1.58 7 0.197 0.433 0.619- 2 1.70 8 0.323 0.217 0.635- 2 1.69 9 0.527 0.655 0.474- 3 1.36 10 0.270 0.310 0.394- 2 1.56 11 0.448 0.459 0.397- 2 2.15 12 0.551 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) 0.314172050 0.772035250 0.532696540 0.321607840 0.353078140 0.534378700 0.405307330 0.613681880 0.518469620 0.317352510 0.853364700 0.399313930 0.384786570 0.851875640 0.650180050 0.166585370 0.733331910 0.575039970 0.197106140 0.433442840 0.618686130 0.322604270 0.217019090 0.634856950 0.526790220 0.654697550 0.473591140 0.269622770 0.310019210 0.393634420 0.447897830 0.459191200 0.397193470 0.550570840 0.321014380 0.519229830 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) 0.31417205 0.77203525 0.53269654 0.32160784 0.35307814 0.53437870 0.40530733 0.61368188 0.51846962 0.31735251 0.85336470 0.39931393 0.38478657 0.85187564 0.65018005 0.16658537 0.73333191 0.57503997 0.19710614 0.43344284 0.61868613 0.32260427 0.21701909 0.63485695 0.52679022 0.65469755 0.47359114 0.26962277 0.31001921 0.39363442 0.44789783 0.45919120 0.39719347 0.55057084 0.32101438 0.51922983 position of ions in cartesian coordinates (Angst): 3.14172050 7.72035250 5.32696540 3.21607840 3.53078140 5.34378700 4.05307330 6.13681880 5.18469620 3.17352510 8.53364700 3.99313930 3.84786570 8.51875640 6.50180050 1.66585370 7.33331910 5.75039970 1.97106140 4.33442840 6.18686130 3.22604270 2.17019090 6.34856950 5.26790220 6.54697550 4.73591140 2.69622770 3.10019210 3.93634420 4.47897830 4.59191200 3.97193470 5.50570840 3.21014380 5.19229830 -------------------------------------------------------------------------------------------------------- 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 241669. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1621. 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 2274 Maximum index for augmentation-charges 4065 (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) : 0.7906847E+03 (-0.2571192E+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 = 1582.28225890 -Hartree energ DENC = -7103.80522010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.01393628 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00824480 eigenvalues EBANDS = -434.62842740 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 790.68466113 eV energy without entropy = 790.67641633 energy(sigma->0) = 790.68191287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6834106E+03 (-0.6669183E+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 = 1582.28225890 -Hartree energ DENC = -7103.80522010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.01393628 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00278462 eigenvalues EBANDS = -1118.03361216 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 107.27401620 eV energy without entropy = 107.27123158 energy(sigma->0) = 107.27308799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.1660391E+03 (-0.1652076E+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 = 1582.28225890 -Hartree energ DENC = -7103.80522010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.01393628 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00368552 eigenvalues EBANDS = -1284.07363605 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.76510679 eV energy without entropy = -58.76879231 energy(sigma->0) = -58.76633530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.5043556E+01 (-0.5021417E+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 = 1582.28225890 -Hartree energ DENC = -7103.80522010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.01393628 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01169680 eigenvalues EBANDS = -1289.12520341 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.80866288 eV energy without entropy = -63.82035967 energy(sigma->0) = -63.81256181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 851 total energy-change (2. order) :-0.1077266E+00 (-0.1075554E+00) number of electron 76.0000047 magnetization augmentation part 12.0801996 magnetization Broyden mixing: rms(total) = 0.19297E+01 rms(broyden)= 0.19257E+01 rms(prec ) = 0.24093E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1582.28225890 -Hartree energ DENC = -7103.80522010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.01393628 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1289.23282965 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.91638952 eV energy without entropy = -63.92798592 energy(sigma->0) = -63.92025498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 795 total energy-change (2. order) : 0.3475202E+01 (-0.6998935E+01) number of electron 75.9999971 magnetization augmentation part 10.8386881 magnetization Broyden mixing: rms(total) = 0.19331E+01 rms(broyden)= 0.19269E+01 rms(prec ) = 0.25010E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5023 0.5023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1582.28225890 -Hartree energ DENC = -7207.72442344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.93029981 PAW double counting = 6323.84063962 -6338.70551298 entropy T*S EENTRO = 0.01161693 eigenvalues EBANDS = -1185.80857032 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.44118768 eV energy without entropy = -60.45280461 energy(sigma->0) = -60.44505999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.1954986E+01 (-0.5156464E+01) number of electron 76.0000042 magnetization augmentation part 11.2184029 magnetization Broyden mixing: rms(total) = 0.92588E+00 rms(broyden)= 0.91803E+00 rms(prec ) = 0.11766E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7745 1.1818 0.3672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1582.28225890 -Hartree energ DENC = -7200.60760220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.46634758 PAW double counting = 6701.20863338 -6714.89084837 entropy T*S EENTRO = 0.01159679 eigenvalues EBANDS = -1191.68909110 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.48620123 eV energy without entropy = -58.49779801 energy(sigma->0) = -58.49006682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 939 total energy-change (2. order) : 0.9598802E+00 (-0.1952004E+00) number of electron 76.0000034 magnetization augmentation part 11.1561056 magnetization Broyden mixing: rms(total) = 0.54047E+00 rms(broyden)= 0.53965E+00 rms(prec ) = 0.74604E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9720 0.3986 0.8026 1.7148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1582.28225890 -Hartree energ DENC = -7206.18230117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.89928181 PAW double counting = 7392.34835270 -7405.24776759 entropy T*S EENTRO = 0.01968476 eigenvalues EBANDS = -1186.37833422 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.52632102 eV energy without entropy = -57.54600578 energy(sigma->0) = -57.53288260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 972 total energy-change (2. order) :-0.6100453E-01 (-0.7549264E+00) number of electron 75.9999986 magnetization augmentation part 10.9557772 magnetization Broyden mixing: rms(total) = 0.87076E+00 rms(broyden)= 0.86419E+00 rms(prec ) = 0.11863E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9172 1.8504 1.0176 0.4004 0.4004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1582.28225890 -Hartree energ DENC = -7209.78120371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.22425126 PAW double counting = 7933.86817861 -7946.06101726 entropy T*S EENTRO = 0.04835549 eigenvalues EBANDS = -1183.90065263 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.58732554 eV energy without entropy = -57.63568104 energy(sigma->0) = -57.60344404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) : 0.3398633E+00 (-0.4465383E+00) number of electron 76.0000023 magnetization augmentation part 11.1174894 magnetization Broyden mixing: rms(total) = 0.22849E+00 rms(broyden)= 0.21671E+00 rms(prec ) = 0.31761E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0290 2.2561 1.1283 0.9975 0.3816 0.3816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1582.28225890 -Hartree energ DENC = -7209.60107985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.26550774 PAW double counting = 8078.22331835 -8090.11191823 entropy T*S EENTRO = 0.02315653 eigenvalues EBANDS = -1184.06120942 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.24746220 eV energy without entropy = -57.27061873 energy(sigma->0) = -57.25518104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 795 total energy-change (2. order) :-0.3959274E-01 (-0.1668031E-01) number of electron 76.0000019 magnetization augmentation part 11.0955360 magnetization Broyden mixing: rms(total) = 0.13257E+00 rms(broyden)= 0.13220E+00 rms(prec ) = 0.19422E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1017 2.5397 1.6225 0.9700 0.7109 0.3835 0.3835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1582.28225890 -Hartree energ DENC = -7211.25455844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.35633548 PAW double counting = 8192.20028345 -8203.91003272 entropy T*S EENTRO = 0.04575061 eigenvalues EBANDS = -1182.73959600 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.28705494 eV energy without entropy = -57.33280554 energy(sigma->0) = -57.30230514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.3319944E-01 (-0.7632943E-01) number of electron 76.0000002 magnetization augmentation part 11.0210593 magnetization Broyden mixing: rms(total) = 0.42738E+00 rms(broyden)= 0.42435E+00 rms(prec ) = 0.59582E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9769 2.4468 1.6879 0.9876 0.6873 0.3735 0.3735 0.2820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1582.28225890 -Hartree energ DENC = -7211.54545979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.39738398 PAW double counting = 8188.45829305 -8200.11742060 entropy T*S EENTRO = 0.02378534 eigenvalues EBANDS = -1182.55159904 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.32025438 eV energy without entropy = -57.34403972 energy(sigma->0) = -57.32818282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.7273351E-01 (-0.5922497E-01) number of electron 76.0000015 magnetization augmentation part 11.0814374 magnetization Broyden mixing: rms(total) = 0.65113E-01 rms(broyden)= 0.55924E-01 rms(prec ) = 0.80488E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0461 2.5708 2.0167 0.9577 0.9000 0.9000 0.3811 0.3811 0.2611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1582.28225890 -Hartree energ DENC = -7211.52135645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.40085684 PAW double counting = 8169.95525143 -8181.63182304 entropy T*S EENTRO = 0.04722319 eigenvalues EBANDS = -1182.51243551 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.24752087 eV energy without entropy = -57.29474406 energy(sigma->0) = -57.26326193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 804 total energy-change (2. order) :-0.3383118E-01 (-0.2970849E-02) number of electron 76.0000013 magnetization augmentation part 11.0702899 magnetization Broyden mixing: rms(total) = 0.56970E-01 rms(broyden)= 0.56905E-01 rms(prec ) = 0.77011E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0166 2.5645 2.0169 1.0494 0.9781 0.9781 0.5468 0.3807 0.3807 0.2540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1582.28225890 -Hartree energ DENC = -7211.32591190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.38007419 PAW double counting = 8148.67679990 -8160.34703107 entropy T*S EENTRO = 0.03865969 eigenvalues EBANDS = -1182.71870555 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.28135205 eV energy without entropy = -57.32001174 energy(sigma->0) = -57.29423861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.6902783E-02 (-0.8678445E-02) number of electron 76.0000018 magnetization augmentation part 11.0949087 magnetization Broyden mixing: rms(total) = 0.11183E+00 rms(broyden)= 0.11086E+00 rms(prec ) = 0.16141E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0896 2.3445 2.3445 1.5987 0.9324 0.9324 0.8640 0.8640 0.3807 0.3807 0.2541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1582.28225890 -Hartree energ DENC = -7211.02035863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.36153210 PAW double counting = 8139.10752390 -8150.78044856 entropy T*S EENTRO = 0.04782675 eigenvalues EBANDS = -1183.01909308 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.28825483 eV energy without entropy = -57.33608158 energy(sigma->0) = -57.30419708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) : 0.3876080E-02 (-0.1679493E-02) number of electron 76.0000016 magnetization augmentation part 11.0846709 magnetization Broyden mixing: rms(total) = 0.49820E-01 rms(broyden)= 0.49701E-01 rms(prec ) = 0.70643E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0889 2.7807 2.2483 1.5230 0.9107 0.9107 0.9671 0.9671 0.6547 0.3807 0.3807 0.2542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1582.28225890 -Hartree energ DENC = -7210.78122461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.35769630 PAW double counting = 8131.39481891 -8143.07611352 entropy T*S EENTRO = 0.04316870 eigenvalues EBANDS = -1183.23748722 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.28437875 eV energy without entropy = -57.32754745 energy(sigma->0) = -57.29876832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1896804E-02 (-0.3792018E-03) number of electron 76.0000015 magnetization augmentation part 11.0805904 magnetization Broyden mixing: rms(total) = 0.16534E-01 rms(broyden)= 0.16096E-01 rms(prec ) = 0.23240E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1874 3.2403 2.2307 2.2307 0.9456 0.9456 1.0363 1.0363 0.7839 0.7839 0.3807 0.3807 0.2542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1582.28225890 -Hartree energ DENC = -7210.66675039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.35516710 PAW double counting = 8132.16144977 -8143.83765985 entropy T*S EENTRO = 0.04011257 eigenvalues EBANDS = -1183.35335745 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.28627556 eV energy without entropy = -57.32638812 energy(sigma->0) = -57.29964641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.3179677E-02 (-0.8867945E-04) number of electron 76.0000015 magnetization augmentation part 11.0826225 magnetization Broyden mixing: rms(total) = 0.30626E-01 rms(broyden)= 0.30620E-01 rms(prec ) = 0.43306E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2606 3.8028 2.4393 2.1750 1.3431 1.3431 1.0252 0.8508 0.8508 0.7995 0.7425 0.3807 0.3807 0.2542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1582.28225890 -Hartree energ DENC = -7210.51940388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.34995386 PAW double counting = 8135.63517455 -8147.31156672 entropy T*S EENTRO = 0.04120399 eigenvalues EBANDS = -1183.49957971 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.28945524 eV energy without entropy = -57.33065922 energy(sigma->0) = -57.30318990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.5483685E-03 (-0.3433778E-03) number of electron 76.0000014 magnetization augmentation part 11.0779252 magnetization Broyden mixing: rms(total) = 0.55803E-02 rms(broyden)= 0.46781E-02 rms(prec ) = 0.66808E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3446 4.7943 2.6965 2.1712 1.5299 1.2938 1.0440 1.0440 0.8424 0.8424 0.3807 0.3807 0.8218 0.7290 0.2542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1582.28225890 -Hartree energ DENC = -7210.41525452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.34818435 PAW double counting = 8138.61760238 -8150.29417125 entropy T*S EENTRO = 0.03896469 eigenvalues EBANDS = -1183.60009194 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.29000360 eV energy without entropy = -57.32896829 energy(sigma->0) = -57.30299183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1018932E-02 (-0.1088483E-04) number of electron 76.0000014 magnetization augmentation part 11.0774679 magnetization Broyden mixing: rms(total) = 0.50589E-02 rms(broyden)= 0.49989E-02 rms(prec ) = 0.72028E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4199 5.6205 2.8706 2.1156 2.1156 1.2315 1.2315 0.8499 0.8499 0.9689 0.9689 0.3807 0.3807 0.7299 0.7299 0.2542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1582.28225890 -Hartree energ DENC = -7210.39349848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.34822380 PAW double counting = 8139.98216775 -8151.66007315 entropy T*S EENTRO = 0.03920341 eigenvalues EBANDS = -1183.62180856 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.29102254 eV energy without entropy = -57.33022595 energy(sigma->0) = -57.30409034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) :-0.2358637E-03 (-0.6744246E-05) number of electron 76.0000014 magnetization augmentation part 11.0769283 magnetization Broyden mixing: rms(total) = 0.91126E-02 rms(broyden)= 0.90975E-02 rms(prec ) = 0.12940E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4743 6.4278 2.7315 2.3536 2.3536 1.5145 1.1560 1.0001 1.0001 0.8613 0.8613 0.3807 0.3807 0.7939 0.7939 0.7251 0.2542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1582.28225890 -Hartree energ DENC = -7210.37144661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.34793257 PAW double counting = 8139.90571221 -8151.58338646 entropy T*S EENTRO = 0.03894707 eigenvalues EBANDS = -1183.64377986 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.29125840 eV energy without entropy = -57.33020547 energy(sigma->0) = -57.30424076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.1566345E-04 (-0.1313899E-04) number of electron 76.0000014 magnetization augmentation part 11.0779057 magnetization Broyden mixing: rms(total) = 0.25039E-02 rms(broyden)= 0.24484E-02 rms(prec ) = 0.34844E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5595 7.0352 3.2561 2.4807 2.2384 1.5570 1.5570 1.1762 1.0413 1.0413 0.8668 0.8668 0.3807 0.3807 0.8795 0.7497 0.7497 0.2542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1582.28225890 -Hartree energ DENC = -7210.36399144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.34751012 PAW double counting = 8139.32570841 -8151.00328196 entropy T*S EENTRO = 0.03940179 eigenvalues EBANDS = -1183.65138367 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.29127406 eV energy without entropy = -57.33067585 energy(sigma->0) = -57.30440799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.1006292E-03 (-0.4773019E-05) number of electron 76.0000014 magnetization augmentation part 11.0784443 magnetization Broyden mixing: rms(total) = 0.15559E-02 rms(broyden)= 0.14863E-02 rms(prec ) = 0.21099E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5711 7.3108 3.4210 2.5241 2.1708 2.1708 1.4548 1.0098 1.0098 0.8677 0.8677 0.9970 0.9859 0.9859 0.7441 0.7441 0.3807 0.3807 0.2542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1582.28225890 -Hartree energ DENC = -7210.36178945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.34748478 PAW double counting = 8139.17796768 -8150.85560609 entropy T*S EENTRO = 0.03967468 eigenvalues EBANDS = -1183.65386899 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.29137469 eV energy without entropy = -57.33104937 energy(sigma->0) = -57.30459959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2571632E-04 (-0.7057318E-06) number of electron 76.0000014 magnetization augmentation part 11.0782427 magnetization Broyden mixing: rms(total) = 0.19848E-03 rms(broyden)= 0.19449E-03 rms(prec ) = 0.24871E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6419 7.7015 4.0362 2.7862 2.2002 2.2002 1.6629 0.2542 0.3807 0.3807 1.2007 1.2007 0.8670 0.8670 0.9940 0.9940 1.0681 0.9006 0.7510 0.7510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1582.28225890 -Hartree energ DENC = -7210.36062223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.34751218 PAW double counting = 8139.22389452 -8150.90155321 entropy T*S EENTRO = 0.03956664 eigenvalues EBANDS = -1183.65496100 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.29140041 eV energy without entropy = -57.33096704 energy(sigma->0) = -57.30458929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 503 total energy-change (2. order) :-0.1400972E-04 (-0.1957050E-06) number of electron 76.0000014 magnetization augmentation part 11.0783215 magnetization Broyden mixing: rms(total) = 0.57961E-03 rms(broyden)= 0.57795E-03 rms(prec ) = 0.82697E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6465 7.7767 4.3591 2.7477 2.2458 2.2458 2.0913 0.2542 0.3807 0.3807 1.1856 1.1856 1.0250 1.0250 0.8664 0.8664 0.9652 0.9652 0.8707 0.7468 0.7468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1582.28225890 -Hartree energ DENC = -7210.35996284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.34748491 PAW double counting = 8139.09780487 -8150.77542911 entropy T*S EENTRO = 0.03958820 eigenvalues EBANDS = -1183.65566314 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.29141442 eV energy without entropy = -57.33100262 energy(sigma->0) = -57.30461049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3249374E-05 (-0.9291507E-07) number of electron 76.0000014 magnetization augmentation part 11.0783215 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1582.28225890 -Hartree energ DENC = -7210.35886680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.34747517 PAW double counting = 8139.10358662 -8150.78117275 entropy T*S EENTRO = 0.03954745 eigenvalues EBANDS = -1183.65675004 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.29141767 eV energy without entropy = -57.33096512 energy(sigma->0) = -57.30460015 -------------------------------------------------------------------------------------------------------- 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 -96.5419 2 -97.0339 3 -77.2277 4 -86.5611 5 -86.5185 6 -86.3980 7 -85.6381 8 -85.0812 9 -88.0199 10 -85.8558 11 -85.1436 12 -83.5619 E-fermi : -6.8319 XC(G=0): -2.2240 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.9166 2.00000 2 -31.1442 2.00000 3 -30.5220 2.00000 4 -30.3926 2.00000 5 -30.2767 2.00000 6 -29.4269 2.00000 7 -28.7955 2.00000 8 -28.1685 2.00000 9 -26.3038 2.00000 10 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711.78281 n-local -306.27618 -309.08681 -301.11732 -1.11448 1.42394 -0.59920 augment 148.41430 152.90876 149.91366 -0.34492 0.77956 2.14590 Kinetic 1595.41984 1636.34908 1609.54278 -7.11567 0.35495 18.73392 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.0155101 -13.0865064 -15.1845221 2.0573492 1.2549030 5.9656134 in kB -30.4662192 -20.9669038 -24.3282971 3.2962383 2.0105772 9.5579706 external PRESSURE = -25.2538067 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 ----------------------------------------------------------------------------------------------- 0.252E+02 -.234E+02 -.615E+01 -.257E+02 0.234E+02 0.534E+01 -.105E+00 -.909E-01 0.109E+01 0.345E-03 -.535E-03 -.151E-03 -.238E+02 0.258E+01 -.638E+02 0.143E+02 -.115E+02 0.609E+02 0.108E+02 0.759E+01 0.454E+01 -.527E-03 0.553E-03 0.901E-04 0.849E+02 0.246E+02 -.104E+03 -.100E+03 -.481E+02 0.122E+03 0.157E+02 0.232E+02 -.179E+02 -.423E-03 0.611E-03 -.175E-03 0.478E+02 -.198E+03 0.333E+03 -.468E+02 0.226E+03 -.378E+03 -.980E+00 -.274E+02 0.446E+02 0.469E-03 -.729E-03 0.182E-03 -.132E+03 -.180E+03 -.312E+03 0.154E+03 0.206E+03 0.349E+03 -.222E+02 -.265E+02 -.378E+02 -.220E-04 -.949E-03 -.492E-03 0.379E+03 -.312E+02 -.104E+03 -.427E+03 0.188E+02 0.118E+03 0.478E+02 0.125E+02 -.140E+02 0.111E-02 -.476E-03 -.128E-03 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----------------------------------------------------------------------------------- 3.14172 7.72035 5.32697 -0.616866 -0.127183 0.276522 3.21608 3.53078 5.34379 1.366330 -1.342053 1.584335 4.05307 6.13682 5.18470 0.246580 -0.300952 0.153821 3.17353 8.53365 3.99314 0.024145 0.304863 -0.464623 3.84787 8.51876 6.50180 -0.003770 -0.282269 -0.229570 1.66585 7.33332 5.75040 0.224502 0.044939 -0.109022 1.97106 4.33443 6.18686 2.533890 -0.494917 -1.641806 3.22604 2.17019 6.34857 0.338595 2.068426 -1.489912 5.26790 6.54698 4.73591 0.716848 0.732131 0.596811 2.69623 3.10019 3.93634 -0.975976 -0.631295 -0.346286 4.47898 4.59191 3.97193 -1.775572 0.140501 1.143712 5.50571 3.21014 5.19230 -2.078708 -0.112191 0.526018 ----------------------------------------------------------------------------------- total drift: 0.006909 -0.057139 0.032975 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -57.2914176674 eV energy without entropy= -57.3309651163 energy(sigma->0) = -57.30460015 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.636 0.944 0.493 2.073 2 0.591 0.735 0.344 1.670 3 1.074 1.815 0.029 2.917 4 1.477 3.750 0.007 5.233 5 1.478 3.736 0.006 5.220 6 1.477 3.742 0.006 5.225 7 1.480 3.693 0.004 5.178 8 1.479 3.702 0.004 5.185 9 1.497 3.638 0.015 5.150 10 1.478 3.751 0.007 5.236 11 1.504 3.587 0.002 5.093 12 1.492 3.590 0.001 5.083 -------------------------------------------------- tot 15.66 36.68 0.92 53.26 total amount of memory used by VASP MPI-rank0 241669. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1621. 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): 199.431 User time (sec): 198.284 System time (sec): 1.148 Elapsed time (sec): 199.460 Maximum memory used (kb): 917180. Average memory used (kb): N/A Minor page faults: 191678 Major page faults: 0 Voluntary context switches: 3630