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 23:10:54 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.313 0.769 0.536- 4 1.57 5 1.58 6 1.59 3 1.78 2 0.312 0.368 0.533- 10 1.53 7 1.67 8 1.70 11 2.18 3 0.393 0.610 0.520- 9 1.38 1 1.78 4 0.317 0.850 0.401- 1 1.57 5 0.385 0.849 0.651- 1 1.58 6 0.163 0.736 0.577- 1 1.59 7 0.185 0.435 0.618- 2 1.67 8 0.332 0.234 0.636- 2 1.70 9 0.519 0.643 0.474- 3 1.38 10 0.269 0.317 0.396- 2 1.53 11 0.466 0.436 0.395- 2 2.18 12 0.571 0.324 0.509- LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.312756950 0.768888860 0.535598070 0.311806210 0.367697440 0.533346410 0.393384640 0.610370980 0.520487390 0.316612230 0.850140150 0.401183270 0.384643400 0.849457540 0.651087190 0.163077930 0.736062880 0.577433880 0.185287620 0.435391300 0.618068910 0.331582960 0.234258040 0.636141570 0.519271390 0.643197200 0.473686490 0.269350170 0.317334350 0.395720280 0.465854030 0.435760770 0.395094130 0.570776190 0.324192280 0.509423140 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) 0.31275695 0.76888886 0.53559807 0.31180621 0.36769744 0.53334641 0.39338464 0.61037098 0.52048739 0.31661223 0.85014015 0.40118327 0.38464340 0.84945754 0.65108719 0.16307793 0.73606288 0.57743388 0.18528762 0.43539130 0.61806891 0.33158296 0.23425804 0.63614157 0.51927139 0.64319720 0.47368649 0.26935017 0.31733435 0.39572028 0.46585403 0.43576077 0.39509413 0.57077619 0.32419228 0.50942314 position of ions in cartesian coordinates (Angst): 3.12756950 7.68888860 5.35598070 3.11806210 3.67697440 5.33346410 3.93384640 6.10370980 5.20487390 3.16612230 8.50140150 4.01183270 3.84643400 8.49457540 6.51087190 1.63077930 7.36062880 5.77433880 1.85287620 4.35391300 6.18068910 3.31582960 2.34258040 6.36141570 5.19271390 6.43197200 4.73686490 2.69350170 3.17334350 3.95720280 4.65854030 4.35760770 3.95094130 5.70776190 3.24192280 5.09423140 -------------------------------------------------------------------------------------------------------- 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 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. 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 2267 Maximum index for augmentation-charges 4063 (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) : 0.7914579E+03 (-0.2571698E+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 = 1548.85063420 -Hartree energ DENC = -7068.57728883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.00306106 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01539957 eigenvalues EBANDS = -435.64782435 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 791.45785031 eV energy without entropy = 791.44245073 energy(sigma->0) = 791.45271712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.6809098E+03 (-0.6632500E+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 = 1548.85063420 -Hartree energ DENC = -7068.57728883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.00306106 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00390580 eigenvalues EBANDS = -1116.54610941 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 110.54807147 eV energy without entropy = 110.54416567 energy(sigma->0) = 110.54676954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1678657E+03 (-0.1669639E+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 = 1548.85063420 -Hartree energ DENC = -7068.57728883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.00306106 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00452419 eigenvalues EBANDS = -1284.41243564 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.31763637 eV energy without entropy = -57.32216056 energy(sigma->0) = -57.31914444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.5579637E+01 (-0.5563402E+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 = 1548.85063420 -Hartree energ DENC = -7068.57728883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.00306106 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01707840 eigenvalues EBANDS = -1290.00462674 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.89727325 eV energy without entropy = -62.91435166 energy(sigma->0) = -62.90296605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 862 total energy-change (2. order) :-0.1167519E+00 (-0.1163722E+00) number of electron 75.9999780 magnetization augmentation part 12.1170481 magnetization Broyden mixing: rms(total) = 0.20302E+01 rms(broyden)= 0.20259E+01 rms(prec ) = 0.26010E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1548.85063420 -Hartree energ DENC = -7068.57728883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.00306106 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01739792 eigenvalues EBANDS = -1290.12169811 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.01402511 eV energy without entropy = -63.03142303 energy(sigma->0) = -63.01982442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 765 total energy-change (2. order) :-0.2479205E+00 (-0.1356093E+02) number of electron 75.9999805 magnetization augmentation part 10.8198745 magnetization Broyden mixing: rms(total) = 0.19953E+01 rms(broyden)= 0.19889E+01 rms(prec ) = 0.25507E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5091 0.5091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1548.85063420 -Hartree energ DENC = -7176.75917351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.13507831 PAW double counting = 6368.28884472 -6383.32217476 entropy T*S EENTRO = 0.01645544 eigenvalues EBANDS = -1186.20411382 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.26194563 eV energy without entropy = -63.27840107 energy(sigma->0) = -63.26743078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 908 total energy-change (2. order) : 0.6361519E+01 (-0.1312798E+01) number of electron 75.9999811 magnetization augmentation part 11.0236537 magnetization Broyden mixing: rms(total) = 0.10691E+01 rms(broyden)= 0.10678E+01 rms(prec ) = 0.13120E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7887 0.7887 0.7887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1548.85063420 -Hartree energ DENC = -7166.34456789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.53760118 PAW double counting = 6786.58832369 -6800.29996116 entropy T*S EENTRO = 0.01580327 eigenvalues EBANDS = -1190.98076336 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.90042628 eV energy without entropy = -56.91622955 energy(sigma->0) = -56.90569404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1610823E+01 (-0.3703182E+01) number of electron 75.9999784 magnetization augmentation part 11.3323022 magnetization Broyden mixing: rms(total) = 0.12202E+01 rms(broyden)= 0.12121E+01 rms(prec ) = 0.17534E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8161 1.4885 0.4799 0.4799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1548.85063420 -Hartree energ DENC = -7166.91125651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.66908562 PAW double counting = 7269.38650990 -7282.39732669 entropy T*S EENTRO = 0.02135929 eigenvalues EBANDS = -1192.86275906 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.51124946 eV energy without entropy = -58.53260875 energy(sigma->0) = -58.51836922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 914 total energy-change (2. order) : 0.1841064E+01 (-0.7856233E+00) number of electron 75.9999795 magnetization augmentation part 10.9969908 magnetization Broyden mixing: rms(total) = 0.79750E+00 rms(broyden)= 0.78837E+00 rms(prec ) = 0.10657E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8155 1.6285 0.8439 0.3948 0.3948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1548.85063420 -Hartree energ DENC = -7173.89597548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.13119880 PAW double counting = 7819.13852487 -7831.75873781 entropy T*S EENTRO = 0.04303827 eigenvalues EBANDS = -1184.91137219 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.67018556 eV energy without entropy = -56.71322383 energy(sigma->0) = -56.68453165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1280702E+01 (-0.2524397E+01) number of electron 75.9999792 magnetization augmentation part 11.2913496 magnetization Broyden mixing: rms(total) = 0.11127E+01 rms(broyden)= 0.11059E+01 rms(prec ) = 0.16150E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8863 2.0793 0.9692 0.5085 0.5085 0.3662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1548.85063420 -Hartree energ DENC = -7173.80236833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.09495305 PAW double counting = 8019.49310218 -8031.78054032 entropy T*S EENTRO = 0.01755457 eigenvalues EBANDS = -1186.55672646 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.95088732 eV energy without entropy = -57.96844190 energy(sigma->0) = -57.95673885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 893 total energy-change (2. order) : 0.1197129E+01 (-0.1825645E+00) number of electron 75.9999798 magnetization augmentation part 11.2059811 magnetization Broyden mixing: rms(total) = 0.73361E+00 rms(broyden)= 0.73328E+00 rms(prec ) = 0.10604E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8114 2.0950 0.9857 0.5566 0.5566 0.3372 0.3372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1548.85063420 -Hartree energ DENC = -7177.59065970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.37866020 PAW double counting = 8304.07600504 -8316.04577584 entropy T*S EENTRO = 0.03589741 eigenvalues EBANDS = -1182.19102339 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.75375830 eV energy without entropy = -56.78965570 energy(sigma->0) = -56.76572410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1794502E+00 (-0.6326309E-01) number of electron 75.9999801 magnetization augmentation part 11.1304811 magnetization Broyden mixing: rms(total) = 0.36783E+00 rms(broyden)= 0.36554E+00 rms(prec ) = 0.51181E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8657 2.1595 1.0060 0.7131 0.7131 0.7222 0.3730 0.3730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1548.85063420 -Hartree energ DENC = -7177.79953874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.39260189 PAW double counting = 8318.42699147 -8330.37241380 entropy T*S EENTRO = 0.03777171 eigenvalues EBANDS = -1181.84285861 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.57430809 eV energy without entropy = -56.61207980 energy(sigma->0) = -56.58689866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1110 total energy-change (2. order) : 0.2486967E-01 (-0.2703005E-01) number of electron 75.9999797 magnetization augmentation part 11.1086295 magnetization Broyden mixing: rms(total) = 0.13050E+00 rms(broyden)= 0.12823E+00 rms(prec ) = 0.19302E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9032 2.1313 1.4501 0.6775 0.6775 0.8500 0.6930 0.3730 0.3730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1548.85063420 -Hartree energ DENC = -7177.92097502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.38657327 PAW double counting = 8321.50568576 -8333.41056890 entropy T*S EENTRO = 0.01009794 eigenvalues EBANDS = -1181.70338946 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.54943842 eV energy without entropy = -56.55953636 energy(sigma->0) = -56.55280440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.3287331E-01 (-0.1572052E-01) number of electron 75.9999799 magnetization augmentation part 11.0702627 magnetization Broyden mixing: rms(total) = 0.13901E+00 rms(broyden)= 0.13627E+00 rms(prec ) = 0.18786E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9035 2.1812 1.5250 0.7003 0.7003 0.9008 0.6925 0.6925 0.3694 0.3694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1548.85063420 -Hartree energ DENC = -7178.05522062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.37613170 PAW double counting = 8313.22954373 -8325.05842556 entropy T*S EENTRO = 0.01155441 eigenvalues EBANDS = -1181.66903338 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.58231174 eV energy without entropy = -56.59386615 energy(sigma->0) = -56.58616321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) :-0.8138603E-02 (-0.1159143E-01) number of electron 75.9999797 magnetization augmentation part 11.1069436 magnetization Broyden mixing: rms(total) = 0.10957E+00 rms(broyden)= 0.10840E+00 rms(prec ) = 0.16286E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9619 2.2270 2.0250 0.7006 0.7006 1.0018 1.0018 0.3696 0.3696 0.6116 0.6116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1548.85063420 -Hartree energ DENC = -7178.22524672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.37775514 PAW double counting = 8308.16879543 -8319.98785403 entropy T*S EENTRO = 0.01326262 eigenvalues EBANDS = -1181.52030077 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.59045034 eV energy without entropy = -56.60371296 energy(sigma->0) = -56.59487121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.4009024E-03 (-0.3981366E-02) number of electron 75.9999799 magnetization augmentation part 11.0854256 magnetization Broyden mixing: rms(total) = 0.40651E-01 rms(broyden)= 0.39712E-01 rms(prec ) = 0.53411E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9858 2.5270 2.0667 1.0219 1.0219 0.6968 0.6968 0.8554 0.3701 0.3701 0.6819 0.5357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1548.85063420 -Hartree energ DENC = -7178.36533246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.38721721 PAW double counting = 8297.56837860 -8309.36338497 entropy T*S EENTRO = 0.01685039 eigenvalues EBANDS = -1181.41771799 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.59085124 eV energy without entropy = -56.60770163 energy(sigma->0) = -56.59646804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.3070427E-02 (-0.7281092E-03) number of electron 75.9999799 magnetization augmentation part 11.0789827 magnetization Broyden mixing: rms(total) = 0.58994E-01 rms(broyden)= 0.58670E-01 rms(prec ) = 0.83526E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9942 2.4991 2.1596 1.0958 1.0958 0.6926 0.6926 0.9916 0.3697 0.3697 0.7196 0.6224 0.6224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1548.85063420 -Hartree energ DENC = -7178.25406797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.38480966 PAW double counting = 8292.73308250 -8304.52050457 entropy T*S EENTRO = 0.01432577 eigenvalues EBANDS = -1181.53470504 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.59392167 eV energy without entropy = -56.60824744 energy(sigma->0) = -56.59869693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 795 total energy-change (2. order) :-0.3949405E-03 (-0.2672375E-02) number of electron 75.9999798 magnetization augmentation part 11.0972247 magnetization Broyden mixing: rms(total) = 0.56723E-01 rms(broyden)= 0.55976E-01 rms(prec ) = 0.82043E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0314 2.6770 2.2230 1.2730 1.2730 1.0463 0.6940 0.6940 0.7966 0.7966 0.3697 0.3697 0.5976 0.5976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1548.85063420 -Hartree energ DENC = -7178.21207740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.38363309 PAW double counting = 8289.31048329 -8301.10485940 entropy T*S EENTRO = 0.01292618 eigenvalues EBANDS = -1181.56756034 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.59431661 eV energy without entropy = -56.60724279 energy(sigma->0) = -56.59862534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 833 total energy-change (2. order) :-0.1345848E-02 (-0.1495253E-03) number of electron 75.9999798 magnetization augmentation part 11.0938538 magnetization Broyden mixing: rms(total) = 0.35271E-01 rms(broyden)= 0.35268E-01 rms(prec ) = 0.51175E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1387 3.2388 2.2422 2.1809 0.6941 0.6941 1.1445 1.1445 0.9220 0.9220 0.3697 0.3697 0.8031 0.6079 0.6079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1548.85063420 -Hartree energ DENC = -7178.09647529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.38035484 PAW double counting = 8287.12220473 -8298.91711551 entropy T*S EENTRO = 0.01239741 eigenvalues EBANDS = -1181.68016662 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.59566246 eV energy without entropy = -56.60805987 energy(sigma->0) = -56.59979493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1134450E-02 (-0.7487209E-03) number of electron 75.9999798 magnetization augmentation part 11.0840147 magnetization Broyden mixing: rms(total) = 0.25668E-01 rms(broyden)= 0.25072E-01 rms(prec ) = 0.36087E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1959 3.8787 2.3380 2.3380 1.1981 1.1981 0.6938 0.6938 1.0740 0.3697 0.3697 0.8725 0.8725 0.8145 0.6139 0.6139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1548.85063420 -Hartree energ DENC = -7177.96926226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.37691048 PAW double counting = 8288.86349815 -8300.66177676 entropy T*S EENTRO = 0.01301661 eigenvalues EBANDS = -1181.80232112 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.59679691 eV energy without entropy = -56.60981352 energy(sigma->0) = -56.60113578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8575349E-03 (-0.4328360E-03) number of electron 75.9999798 magnetization augmentation part 11.0914304 magnetization Broyden mixing: rms(total) = 0.21143E-01 rms(broyden)= 0.20916E-01 rms(prec ) = 0.30247E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2738 4.8504 2.6604 2.1680 1.3997 1.3997 0.6939 0.6939 1.0214 1.0214 0.3697 0.3697 0.8496 0.8496 0.7961 0.6190 0.6190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1548.85063420 -Hartree energ DENC = -7177.92921159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.37477488 PAW double counting = 8289.97263606 -8301.77179802 entropy T*S EENTRO = 0.01303930 eigenvalues EBANDS = -1181.84023306 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.59765444 eV energy without entropy = -56.61069374 energy(sigma->0) = -56.60200088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 777 total energy-change (2. order) :-0.6849863E-04 (-0.3443588E-04) number of electron 75.9999798 magnetization augmentation part 11.0894782 magnetization Broyden mixing: rms(total) = 0.88926E-02 rms(broyden)= 0.88780E-02 rms(prec ) = 0.12800E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3421 5.7441 2.6874 2.2729 1.5815 1.2371 1.2371 0.6939 0.6939 1.0958 1.0958 0.3697 0.3697 0.8574 0.8574 0.7855 0.6178 0.6178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1548.85063420 -Hartree energ DENC = -7177.89223004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.37416988 PAW double counting = 8290.15853873 -8301.95756788 entropy T*S EENTRO = 0.01309107 eigenvalues EBANDS = -1181.87686268 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.59772294 eV energy without entropy = -56.61081401 energy(sigma->0) = -56.60208663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.2643316E-03 (-0.8090414E-04) number of electron 75.9999798 magnetization augmentation part 11.0862184 magnetization Broyden mixing: rms(total) = 0.11255E-01 rms(broyden)= 0.11091E-01 rms(prec ) = 0.16033E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4197 6.5635 3.0576 2.4143 2.1826 1.2798 1.2798 0.6939 0.6939 0.3697 0.3697 0.9824 0.9824 0.8565 0.8565 0.9460 0.7927 0.6165 0.6165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1548.85063420 -Hartree energ DENC = -7177.87379764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.37409156 PAW double counting = 8290.51142943 -8302.31000144 entropy T*S EENTRO = 0.01320857 eigenvalues EBANDS = -1181.89605573 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.59798727 eV energy without entropy = -56.61119584 energy(sigma->0) = -56.60239013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 555 total energy-change (2. order) :-0.6451314E-04 (-0.1404042E-04) number of electron 75.9999798 magnetization augmentation part 11.0875272 magnetization Broyden mixing: rms(total) = 0.31859E-02 rms(broyden)= 0.31665E-02 rms(prec ) = 0.45562E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4302 6.8157 3.1131 2.4285 2.2746 1.3242 1.3242 0.6939 0.6939 0.3697 0.3697 0.9738 0.9738 1.0227 1.0227 0.8696 0.8696 0.8000 0.6168 0.6168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1548.85063420 -Hartree energ DENC = -7177.86425905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.37377585 PAW double counting = 8290.51809967 -8302.31633969 entropy T*S EENTRO = 0.01314547 eigenvalues EBANDS = -1181.90561202 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.59805179 eV energy without entropy = -56.61119726 energy(sigma->0) = -56.60243361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.5561132E-04 (-0.8009481E-06) number of electron 75.9999798 magnetization augmentation part 11.0877925 magnetization Broyden mixing: rms(total) = 0.15664E-02 rms(broyden)= 0.15518E-02 rms(prec ) = 0.22389E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4815 7.2816 3.5645 2.5766 2.1277 1.6004 0.6939 0.6939 1.2007 1.2007 0.3697 0.3697 1.1690 1.1295 0.9049 0.9049 0.9056 0.9056 0.7974 0.6168 0.6168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1548.85063420 -Hartree energ DENC = -7177.85929662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.37363614 PAW double counting = 8290.35640647 -8302.15453762 entropy T*S EENTRO = 0.01314702 eigenvalues EBANDS = -1181.91060077 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.59810740 eV energy without entropy = -56.61125441 energy(sigma->0) = -56.60248974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 476 total energy-change (2. order) :-0.2916493E-04 (-0.2779609E-06) number of electron 75.9999798 magnetization augmentation part 11.0879169 magnetization Broyden mixing: rms(total) = 0.74248E-03 rms(broyden)= 0.73292E-03 rms(prec ) = 0.10565E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5184 7.5401 4.0450 2.6808 2.3168 1.9425 0.6939 0.6939 1.1914 1.1914 0.3697 0.3697 0.9971 0.9971 1.0902 1.0902 0.8628 0.8628 0.9197 0.7975 0.6168 0.6168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1548.85063420 -Hartree energ DENC = -7177.85809544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.37367447 PAW double counting = 8290.31557064 -8302.11383059 entropy T*S EENTRO = 0.01314765 eigenvalues EBANDS = -1181.91174127 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.59813656 eV energy without entropy = -56.61128421 energy(sigma->0) = -56.60251911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 483 total energy-change (2. order) :-0.1131903E-04 (-0.1047816E-05) number of electron 75.9999798 magnetization augmentation part 11.0882856 magnetization Broyden mixing: rms(total) = 0.15358E-02 rms(broyden)= 0.15190E-02 rms(prec ) = 0.21902E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5368 7.6613 4.2683 2.6951 2.1699 2.1699 1.3835 1.3835 1.2417 1.2417 0.6939 0.6939 0.3697 0.3697 0.9384 0.9384 0.8649 0.8649 0.9194 0.9194 0.6167 0.6167 0.7891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1548.85063420 -Hartree energ DENC = -7177.85718316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.37364105 PAW double counting = 8290.26587095 -8302.06417546 entropy T*S EENTRO = 0.01312399 eigenvalues EBANDS = -1181.91256324 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.59814788 eV energy without entropy = -56.61127187 energy(sigma->0) = -56.60252254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.3481386E-05 (-0.1132296E-06) number of electron 75.9999798 magnetization augmentation part 11.0882856 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1548.85063420 -Hartree energ DENC = -7177.85676608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.37366297 PAW double counting = 8290.26368299 -8302.06201066 entropy T*S EENTRO = 0.01312374 eigenvalues EBANDS = -1181.91298231 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.59815136 eV energy without entropy = 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0.00000 ------------------------------------------------------------------------------------- Total -15.4600131 -14.8637668 -13.6175824 0.0267669 4.3212461 5.4565193 in kB -24.7696826 -23.8143901 -21.8177818 0.0428854 6.9234026 8.7423115 external PRESSURE = -23.4672848 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.634 0.952 0.500 2.087 2 0.598 0.768 0.374 1.740 3 1.048 1.867 0.025 2.940 4 1.476 3.748 0.006 5.231 5 1.477 3.743 0.006 5.226 6 1.476 3.743 0.006 5.225 7 1.480 3.705 0.005 5.190 8 1.480 3.695 0.004 5.180 9 1.497 3.631 0.014 5.141 10 1.479 3.763 0.008 5.250 11 1.503 3.579 0.002 5.084 12 1.499 3.558 0.001 5.058 -------------------------------------------------- tot 15.65 36.75 0.95 53.35 total amount of memory used by VASP MPI-rank0 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 201.129 User time (sec): 200.049 System time (sec): 1.080 Elapsed time (sec): 201.301 Maximum memory used (kb): 926828. Average memory used (kb): N/A Minor page faults: 195733 Major page faults: 0 Voluntary context switches: 5170