vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 02:55:44 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 0.308 0.763 0.534- 6 1.57 4 1.58 5 1.58 3 1.91 2 0.347 0.335 0.520- 8 1.59 10 1.60 7 1.64 12 1.66 11 2.05 3 0.423 0.611 0.538- 9 1.39 11 1.61 1 1.91 4 0.316 0.837 0.395- 1 1.58 5 0.375 0.846 0.650- 1 1.58 6 0.157 0.735 0.572- 1 1.57 7 0.246 0.448 0.582- 2 1.64 8 0.342 0.234 0.643- 2 1.59 9 0.540 0.669 0.492- 3 1.39 10 0.259 0.277 0.399- 2 1.60 11 0.400 0.504 0.418- 3 1.61 2 2.05 12 0.510 0.315 0.503- 2 1.66 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) 0.307519230 0.762565100 0.534119830 0.346889430 0.334589390 0.520299920 0.422808110 0.610787170 0.537634380 0.316276060 0.836896070 0.395333840 0.375361940 0.845881640 0.649843280 0.157480720 0.734711390 0.572485830 0.245696300 0.447762540 0.581661400 0.342130620 0.234309650 0.643379600 0.540334470 0.668546090 0.492399890 0.259177680 0.277430060 0.398852110 0.400336370 0.504480090 0.418176050 0.510392810 0.314792600 0.503084620 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) 0.30751923 0.76256510 0.53411983 0.34688943 0.33458939 0.52029992 0.42280811 0.61078717 0.53763438 0.31627606 0.83689607 0.39533384 0.37536194 0.84588164 0.64984328 0.15748072 0.73471139 0.57248583 0.24569630 0.44776254 0.58166140 0.34213062 0.23430965 0.64337960 0.54033447 0.66854609 0.49239989 0.25917768 0.27743006 0.39885211 0.40033637 0.50448009 0.41817605 0.51039281 0.31479260 0.50308462 position of ions in cartesian coordinates (Angst): 3.07519230 7.62565100 5.34119830 3.46889430 3.34589390 5.20299920 4.22808110 6.10787170 5.37634380 3.16276060 8.36896070 3.95333840 3.75361940 8.45881640 6.49843280 1.57480720 7.34711390 5.72485830 2.45696300 4.47762540 5.81661400 3.42130620 2.34309650 6.43379600 5.40334470 6.68546090 4.92399890 2.59177680 2.77430060 3.98852110 4.00336370 5.04480090 4.18176050 5.10392810 3.14792600 5.03084620 -------------------------------------------------------------------------------------------------------- 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 241662. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1614. 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 2266 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 : 920 total energy-change (2. order) : 0.7903517E+03 (-0.2598458E+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 = 1992.17770675 -Hartree energ DENC = -7491.79449695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55443978 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02329614 eigenvalues EBANDS = -458.42306661 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 790.35174776 eV energy without entropy = 790.32845162 energy(sigma->0) = 790.34398238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6896870E+03 (-0.6725161E+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 = 1992.17770675 -Hartree energ DENC = -7491.79449695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55443978 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00159739 eigenvalues EBANDS = -1148.08837069 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 100.66474493 eV energy without entropy = 100.66314754 energy(sigma->0) = 100.66421246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 819 total energy-change (2. order) :-0.1633157E+03 (-0.1628620E+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 = 1992.17770675 -Hartree energ DENC = -7491.79449695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55443978 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01020798 eigenvalues EBANDS = -1311.41268913 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.65096293 eV energy without entropy = -62.66117091 energy(sigma->0) = -62.65436559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.4660573E+01 (-0.4638710E+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 = 1992.17770675 -Hartree energ DENC = -7491.79449695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55443978 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159693 eigenvalues EBANDS = -1316.07465147 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.31153632 eV energy without entropy = -67.32313325 energy(sigma->0) = -67.31540196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.5320641E-01 (-0.5311058E-01) number of electron 75.9999882 magnetization augmentation part 12.0560650 magnetization Broyden mixing: rms(total) = 0.19232E+01 rms(broyden)= 0.19191E+01 rms(prec ) = 0.22419E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1992.17770675 -Hartree energ DENC = -7491.79449695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55443978 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1316.12785741 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.36474274 eV energy without entropy = -67.37633919 energy(sigma->0) = -67.36860822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) : 0.5014476E+01 (-0.1957881E+01) number of electron 75.9999896 magnetization augmentation part 11.1954082 magnetization Broyden mixing: rms(total) = 0.10402E+01 rms(broyden)= 0.10393E+01 rms(prec ) = 0.11007E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2093 1.2093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1992.17770675 -Hartree energ DENC = -7589.48745661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.13400348 PAW double counting = 6468.21848421 -6482.96332368 entropy T*S EENTRO = 0.01159662 eigenvalues EBANDS = -1217.17378119 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.35026664 eV energy without entropy = -62.36186326 energy(sigma->0) = -62.35413218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.1958171E+00 (-0.1399365E+00) number of electron 75.9999897 magnetization augmentation part 11.1800338 magnetization Broyden mixing: rms(total) = 0.40558E+00 rms(broyden)= 0.40552E+00 rms(prec ) = 0.45134E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2868 1.0592 1.5145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1992.17770675 -Hartree energ DENC = -7597.98628960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.82447407 PAW double counting = 7738.37599070 -7751.66856889 entropy T*S EENTRO = 0.01159655 eigenvalues EBANDS = -1210.62186291 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.15444954 eV energy without entropy = -62.16604610 energy(sigma->0) = -62.15831506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.4960135E-01 (-0.1395948E-01) number of electron 75.9999897 magnetization augmentation part 11.1752619 magnetization Broyden mixing: rms(total) = 0.15861E+00 rms(broyden)= 0.15856E+00 rms(prec ) = 0.18696E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4353 2.2175 0.9537 1.1348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1992.17770675 -Hartree energ DENC = -7603.38217695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.22859982 PAW double counting = 8393.82285158 -8406.34753892 entropy T*S EENTRO = 0.01159653 eigenvalues EBANDS = -1206.34839079 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.10484819 eV energy without entropy = -62.11644473 energy(sigma->0) = -62.10871371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.1151521E-01 (-0.3661157E-02) number of electron 75.9999897 magnetization augmentation part 11.1759579 magnetization Broyden mixing: rms(total) = 0.37728E-01 rms(broyden)= 0.37684E-01 rms(prec ) = 0.63076E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4055 2.3871 1.2781 1.0980 0.8586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1992.17770675 -Hartree energ DENC = -7606.92261485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.50200411 PAW double counting = 8750.66399607 -8762.75666707 entropy T*S EENTRO = 0.01159654 eigenvalues EBANDS = -1203.50185831 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.09333298 eV energy without entropy = -62.10492952 energy(sigma->0) = -62.09719849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.3471576E-02 (-0.1163428E-02) number of electron 75.9999897 magnetization augmentation part 11.1709117 magnetization Broyden mixing: rms(total) = 0.22889E-01 rms(broyden)= 0.22874E-01 rms(prec ) = 0.41249E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4095 2.4459 1.7978 0.9639 0.9639 0.8759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1992.17770675 -Hartree energ DENC = -7608.44908089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59577253 PAW double counting = 8782.41129066 -8794.44714863 entropy T*S EENTRO = 0.01159654 eigenvalues EBANDS = -1202.12250215 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.08986141 eV energy without entropy = -62.10145795 energy(sigma->0) = -62.09372692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.4770511E-03 (-0.3035679E-03) number of electron 75.9999898 magnetization augmentation part 11.1716928 magnetization Broyden mixing: rms(total) = 0.96960E-02 rms(broyden)= 0.96781E-02 rms(prec ) = 0.25377E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4535 2.5534 2.0906 0.9084 1.0649 1.0519 1.0519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1992.17770675 -Hartree energ DENC = -7608.79254929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.60606553 PAW double counting = 8746.93176288 -8758.95411732 entropy T*S EENTRO = 0.01159654 eigenvalues EBANDS = -1201.80235323 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.08938435 eV energy without entropy = -62.10098090 energy(sigma->0) = -62.09324987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 915 total energy-change (2. order) :-0.1401094E-02 (-0.1628764E-03) number of electron 75.9999897 magnetization augmentation part 11.1719728 magnetization Broyden mixing: rms(total) = 0.71024E-02 rms(broyden)= 0.70977E-02 rms(prec ) = 0.16446E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4924 2.8487 2.3245 1.4921 0.9536 0.9536 0.9373 0.9373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1992.17770675 -Hartree energ DENC = -7608.92639191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.60798505 PAW double counting = 8727.56441034 -8739.58982330 entropy T*S EENTRO = 0.01159655 eigenvalues EBANDS = -1201.66877271 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.09078545 eV energy without entropy = -62.10238199 energy(sigma->0) = -62.09465096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.2449800E-02 (-0.1019774E-03) number of electron 75.9999897 magnetization augmentation part 11.1717385 magnetization Broyden mixing: rms(total) = 0.66905E-02 rms(broyden)= 0.66770E-02 rms(prec ) = 0.10563E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5951 3.5845 2.4457 1.8554 1.0679 1.0679 0.9486 0.8954 0.8954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1992.17770675 -Hartree energ DENC = -7608.90444039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.60151280 PAW double counting = 8721.68552974 -8733.71828204 entropy T*S EENTRO = 0.01159655 eigenvalues EBANDS = -1201.67936245 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.09323525 eV energy without entropy = -62.10483180 energy(sigma->0) = -62.09710077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.1861252E-02 (-0.6030289E-04) number of electron 75.9999898 magnetization augmentation part 11.1711694 magnetization Broyden mixing: rms(total) = 0.39799E-02 rms(broyden)= 0.39779E-02 rms(prec ) = 0.64647E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5508 3.9111 2.4479 2.0641 1.0560 1.0560 0.9611 0.8880 0.8880 0.6852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1992.17770675 -Hartree energ DENC = -7608.87898582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59908734 PAW double counting = 8729.05920312 -8741.09426730 entropy T*S EENTRO = 0.01159656 eigenvalues EBANDS = -1201.70194094 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.09509650 eV energy without entropy = -62.10669306 energy(sigma->0) = -62.09896202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.1143454E-02 (-0.1160075E-04) number of electron 75.9999897 magnetization augmentation part 11.1714367 magnetization Broyden mixing: rms(total) = 0.17777E-02 rms(broyden)= 0.17769E-02 rms(prec ) = 0.38610E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6800 4.7730 2.5896 2.2280 1.1825 1.1825 1.0615 1.0615 0.9267 0.8975 0.8975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1992.17770675 -Hartree energ DENC = -7608.80790167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59446652 PAW double counting = 8737.39392685 -8749.42640850 entropy T*S EENTRO = 0.01159656 eigenvalues EBANDS = -1201.77213024 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.09623995 eV energy without entropy = -62.10783651 energy(sigma->0) = -62.10010547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.8002988E-03 (-0.4911857E-05) number of electron 75.9999898 magnetization augmentation part 11.1714919 magnetization Broyden mixing: rms(total) = 0.11854E-02 rms(broyden)= 0.11851E-02 rms(prec ) = 0.24014E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8535 6.1592 2.9254 2.3595 2.1000 1.0710 1.0710 0.9338 0.9986 0.9986 0.8859 0.8859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1992.17770675 -Hartree energ DENC = -7608.78052718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59204237 PAW double counting = 8740.31171140 -8752.34464595 entropy T*S EENTRO = 0.01159656 eigenvalues EBANDS = -1201.79742798 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.09704025 eV energy without entropy = -62.10863681 energy(sigma->0) = -62.10090577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.5977252E-03 (-0.4695765E-05) number of electron 75.9999897 magnetization augmentation part 11.1716051 magnetization Broyden mixing: rms(total) = 0.85401E-03 rms(broyden)= 0.85376E-03 rms(prec ) = 0.12254E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9015 6.7726 3.1536 2.4435 2.1881 1.2477 1.1799 1.1799 0.9210 0.9593 0.9593 0.9062 0.9062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1992.17770675 -Hartree energ DENC = -7608.76426575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59081838 PAW double counting = 8741.13729621 -8753.17008595 entropy T*S EENTRO = 0.01159656 eigenvalues EBANDS = -1201.81320796 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.09763798 eV energy without entropy = -62.10923454 energy(sigma->0) = -62.10150350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 659 total energy-change (2. order) :-0.1829731E-03 (-0.9494479E-06) number of electron 75.9999898 magnetization augmentation part 11.1714819 magnetization Broyden mixing: rms(total) = 0.39896E-03 rms(broyden)= 0.39877E-03 rms(prec ) = 0.58117E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9381 7.1801 3.5723 2.5645 2.1159 1.9766 1.1257 1.0291 1.0291 0.9333 0.9481 0.9481 0.8860 0.8860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1992.17770675 -Hartree energ DENC = -7608.77376330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59186508 PAW double counting = 8739.69012188 -8751.72383167 entropy T*S EENTRO = 0.01159656 eigenvalues EBANDS = -1201.80402004 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.09782095 eV energy without entropy = -62.10941751 energy(sigma->0) = -62.10168647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.5730895E-04 (-0.3271317E-06) number of electron 75.9999898 magnetization augmentation part 11.1714956 magnetization Broyden mixing: rms(total) = 0.19393E-03 rms(broyden)= 0.19387E-03 rms(prec ) = 0.29504E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0095 7.8122 4.1183 2.6401 2.3680 1.9180 1.2487 1.1682 1.1682 1.0487 0.9232 0.9515 0.9515 0.9083 0.9083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1992.17770675 -Hartree energ DENC = -7608.76778349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59169070 PAW double counting = 8739.13340755 -8751.16695456 entropy T*S EENTRO = 0.01159656 eigenvalues EBANDS = -1201.81004556 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.09787826 eV energy without entropy = -62.10947482 energy(sigma->0) = -62.10174378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) :-0.2906260E-04 (-0.2058253E-06) number of electron 75.9999897 magnetization augmentation part 11.1715391 magnetization Broyden mixing: rms(total) = 0.15046E-03 rms(broyden)= 0.15030E-03 rms(prec ) = 0.19831E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0178 8.0912 4.3839 2.8274 2.4795 1.9788 1.6455 1.0935 1.0935 1.1013 1.0100 0.9119 0.8937 0.8937 0.9318 0.9318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1992.17770675 -Hartree energ DENC = -7608.76250693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59139578 PAW double counting = 8738.80366112 -8750.83702024 entropy T*S EENTRO = 0.01159656 eigenvalues EBANDS = -1201.81524415 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.09790732 eV energy without entropy = -62.10950388 energy(sigma->0) = -62.10177284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1088661E-04 (-0.5012239E-07) number of electron 75.9999897 magnetization augmentation part 11.1715273 magnetization Broyden mixing: rms(total) = 0.65454E-04 rms(broyden)= 0.65408E-04 rms(prec ) = 0.90055E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0127 8.1525 4.6168 2.9164 2.4160 2.2537 1.7442 1.1167 1.1167 1.1757 1.0288 1.0288 0.9227 0.9577 0.9577 0.8994 0.8994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1992.17770675 -Hartree energ DENC = -7608.76368591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59151693 PAW double counting = 8738.82824392 -8750.86166552 entropy T*S EENTRO = 0.01159656 eigenvalues EBANDS = -1201.81413472 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.09791821 eV energy without entropy = -62.10951477 energy(sigma->0) = -62.10178373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 559 total energy-change (2. order) :-0.6927208E-05 (-0.3122644E-07) number of electron 75.9999897 magnetization augmentation part 11.1715273 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1992.17770675 -Hartree energ DENC = -7608.76348887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59156237 PAW double counting = 8738.94701455 -8750.98041861 entropy T*S EENTRO = 0.01159656 eigenvalues EBANDS = -1201.81440168 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.09792514 eV energy without entropy = -62.10952170 energy(sigma->0) = -62.10179066 -------------------------------------------------------------------------------------------------------- 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 -96.7274 2 -95.5362 3 -77.8316 4 -86.5221 5 -86.5102 6 -86.5311 7 -84.9290 8 -84.5493 9 -87.6485 10 -85.1514 11 -86.9575 12 -84.6152 E-fermi : -7.2492 XC(G=0): -2.1596 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.6400 2.00000 2 -31.1714 2.00000 3 -30.5243 2.00000 4 -30.5018 2.00000 5 -30.4650 2.00000 6 -29.5840 2.00000 7 -28.9544 2.00000 8 -28.7992 2.00000 9 -28.2761 2.00000 10 -20.8418 2.00000 11 -15.1080 2.00000 12 -14.5211 2.00000 13 -13.8382 2.00000 14 -13.6144 2.00000 15 -12.9496 2.00000 16 -12.7387 2.00000 17 -12.6079 2.00000 18 -11.7132 2.00000 19 -11.6546 2.00000 20 -11.5008 2.00000 21 -11.4812 2.00000 22 -11.3693 2.00000 23 -11.3206 2.00000 24 -10.9830 2.00000 25 -10.8299 2.00000 26 -10.7312 2.00000 27 -10.5835 2.00000 28 -10.3222 2.00000 29 -10.2442 2.00000 30 -10.0539 2.00000 31 -9.8343 2.00000 32 -9.5995 2.00000 33 -9.4687 2.00000 34 -8.9927 2.00000 35 -8.8902 2.00000 36 -8.6373 2.00000 37 -8.1092 2.00000 38 -7.4157 1.99575 39 -4.6467 -0.00000 40 -1.7434 0.00000 41 -1.2005 0.00000 42 0.1324 0.00000 43 0.7482 0.00000 44 1.1388 0.00000 45 1.2968 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.6411 2.00000 2 -31.1729 2.00000 3 -30.5255 2.00000 4 -30.5030 2.00000 5 -30.4663 2.00000 6 -29.5852 2.00000 7 -28.9561 2.00000 8 -28.8002 2.00000 9 -28.2777 2.00000 10 -20.8422 2.00000 11 -15.1087 2.00000 12 -14.5220 2.00000 13 -13.8392 2.00000 14 -13.6152 2.00000 15 -12.9506 2.00000 16 -12.7396 2.00000 17 -12.6090 2.00000 18 -11.7140 2.00000 19 -11.6556 2.00000 20 -11.5022 2.00000 21 -11.4823 2.00000 22 -11.3707 2.00000 23 -11.3222 2.00000 24 -10.9845 2.00000 25 -10.8312 2.00000 26 -10.7327 2.00000 27 -10.5849 2.00000 28 -10.3237 2.00000 29 -10.2452 2.00000 30 -10.0553 2.00000 31 -9.8353 2.00000 32 -9.6012 2.00000 33 -9.4698 2.00000 34 -8.9939 2.00000 35 -8.8917 2.00000 36 -8.6388 2.00000 37 -8.1107 2.00000 38 -7.4176 2.00007 39 -4.6486 -0.00000 40 -1.7601 0.00000 41 -1.1685 0.00000 42 0.1694 0.00000 43 0.7447 0.00000 44 0.8734 0.00000 45 1.3472 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.6410 2.00000 2 -31.1727 2.00000 3 -30.5258 2.00000 4 -30.5032 2.00000 5 -30.4661 2.00000 6 -29.5855 2.00000 7 -28.9559 2.00000 8 -28.8001 2.00000 9 -28.2777 2.00000 10 -20.8422 2.00000 11 -15.1085 2.00000 12 -14.5219 2.00000 13 -13.8398 2.00000 14 -13.6153 2.00000 15 -12.9522 2.00000 16 -12.7385 2.00000 17 -12.6078 2.00000 18 -11.7106 2.00000 19 -11.6578 2.00000 20 -11.5069 2.00000 21 -11.4683 2.00000 22 -11.3721 2.00000 23 -11.3259 2.00000 24 -10.9850 2.00000 25 -10.8368 2.00000 26 -10.7372 2.00000 27 -10.5845 2.00000 28 -10.3225 2.00000 29 -10.2465 2.00000 30 -10.0550 2.00000 31 -9.8330 2.00000 32 -9.5997 2.00000 33 -9.4696 2.00000 34 -8.9941 2.00000 35 -8.8911 2.00000 36 -8.6392 2.00000 37 -8.1107 2.00000 38 -7.4182 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0.016 0.730 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 20.07864 20.07864 20.07864 Ewald -93.36714 3276.46932 -1190.92932 129.94632 15.23512 -244.06512 Hartree 1762.07075 4995.57202 851.11503 55.46373 12.84959 -182.59469 E(xc) -407.93427 -408.04444 -408.42606 0.31845 -0.07899 -0.27120 Local -2746.22483 -9370.57375 -751.38323 -163.72781 -14.63748 418.93213 n-local -304.12204 -309.74674 -304.55425 1.23184 4.58868 -0.31404 augment 149.86767 152.71558 151.04956 -2.35516 -2.02563 0.84294 Kinetic 1606.07739 1631.70624 1622.41599 -18.02565 -18.88171 6.50323 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -13.5538401 -11.8231501 -10.6336413 2.8517308 -2.9504262 -0.9667448 in kB -21.7156553 -18.9427830 -17.0369791 4.5689785 -4.7271060 -1.5488966 external PRESSURE = -19.2318058 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 ----------------------------------------------------------------------------------------------- 0.366E+02 -.234E+02 -.609E+01 -.375E+02 0.260E+02 0.611E+01 0.951E+00 -.283E+01 -.229E+00 0.263E-05 0.973E-04 0.439E-04 -.586E+01 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charge # of ion s p d tot ------------------------------------------ 1 0.631 0.924 0.478 2.033 2 0.594 0.885 0.494 1.973 3 1.090 1.758 0.032 2.880 4 1.477 3.743 0.006 5.226 5 1.477 3.741 0.006 5.225 6 1.478 3.742 0.006 5.226 7 1.474 3.750 0.005 5.229 8 1.473 3.762 0.006 5.241 9 1.496 3.643 0.013 5.151 10 1.474 3.745 0.006 5.225 11 1.496 3.631 0.005 5.133 12 1.476 3.731 0.005 5.212 -------------------------------------------------- tot 15.64 37.05 1.06 53.75 total amount of memory used by VASP MPI-rank0 241662. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1614. 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): 183.471 User time (sec): 182.587 System time (sec): 0.884 Elapsed time (sec): 183.614 Maximum memory used (kb): 911872. Average memory used (kb): N/A Minor page faults: 179830 Major page faults: 0 Voluntary context switches: 2400