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 03:27:18 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 0.323 0.770 0.528- 6 1.58 5 1.58 4 1.58 3 1.82 2 0.330 0.302 0.545- 12 1.58 10 1.58 7 1.58 8 1.58 3 0.433 0.625 0.516- 9 1.43 11 1.44 1 1.82 4 0.322 0.852 0.393- 1 1.58 5 0.380 0.858 0.647- 1 1.58 6 0.179 0.717 0.563- 1 1.58 7 0.254 0.423 0.614- 2 1.58 8 0.300 0.172 0.630- 2 1.58 9 0.558 0.681 0.476- 3 1.43 10 0.277 0.284 0.397- 2 1.58 11 0.383 0.562 0.396- 3 1.44 12 0.486 0.327 0.542- 2 1.58 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) 0.323400730 0.769860250 0.527809250 0.329683760 0.302456260 0.545284590 0.432572840 0.625070090 0.516292680 0.322241910 0.851721320 0.392522890 0.379655480 0.857686280 0.646591810 0.179138840 0.716832500 0.563069100 0.254377940 0.423181580 0.614477550 0.299986800 0.171914250 0.630093170 0.557695580 0.680828600 0.475619250 0.276714020 0.283991610 0.397399070 0.383310120 0.562319380 0.395821370 0.485625700 0.326889640 0.542290000 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) 0.32340073 0.76986025 0.52780925 0.32968376 0.30245626 0.54528459 0.43257284 0.62507009 0.51629268 0.32224191 0.85172132 0.39252289 0.37965548 0.85768628 0.64659181 0.17913884 0.71683250 0.56306910 0.25437794 0.42318158 0.61447755 0.29998680 0.17191425 0.63009317 0.55769558 0.68082860 0.47561925 0.27671402 0.28399161 0.39739907 0.38331012 0.56231938 0.39582137 0.48562570 0.32688964 0.54229000 position of ions in cartesian coordinates (Angst): 3.23400730 7.69860250 5.27809250 3.29683760 3.02456260 5.45284590 4.32572840 6.25070090 5.16292680 3.22241910 8.51721320 3.92522890 3.79655480 8.57686280 6.46591810 1.79138840 7.16832500 5.63069100 2.54377940 4.23181580 6.14477550 2.99986800 1.71914250 6.30093170 5.57695580 6.80828600 4.75619250 2.76714020 2.83991610 3.97399070 3.83310120 5.62319380 3.95821370 4.85625700 3.26889640 5.42290000 -------------------------------------------------------------------------------------------------------- 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 2273 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 : 912 total energy-change (2. order) : 0.7981623E+03 (-0.2597129E+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 = 1877.22531836 -Hartree energ DENC = -7369.72405880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.62065533 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01747746 eigenvalues EBANDS = -457.75598767 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 798.16231842 eV energy without entropy = 798.17979588 energy(sigma->0) = 798.16814424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.6959345E+03 (-0.6789667E+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 = 1877.22531836 -Hartree energ DENC = -7369.72405880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.62065533 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00173937 eigenvalues EBANDS = -1153.70970745 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 102.22781547 eV energy without entropy = 102.22607610 energy(sigma->0) = 102.22723568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 835 total energy-change (2. order) :-0.1657697E+03 (-0.1654431E+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 = 1877.22531836 -Hartree energ DENC = -7369.72405880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.62065533 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01211556 eigenvalues EBANDS = -1319.48982700 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.54192789 eV energy without entropy = -63.55404345 energy(sigma->0) = -63.54596641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4596937E+01 (-0.4580972E+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 = 1877.22531836 -Hartree energ DENC = -7369.72405880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.62065533 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159784 eigenvalues EBANDS = -1324.08624623 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.13886484 eV energy without entropy = -68.15046268 energy(sigma->0) = -68.14273078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.5376821E-01 (-0.5363056E-01) number of electron 75.9999907 magnetization augmentation part 12.0590728 magnetization Broyden mixing: rms(total) = 0.19843E+01 rms(broyden)= 0.19798E+01 rms(prec ) = 0.22692E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1877.22531836 -Hartree energ DENC = -7369.72405880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.62065533 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1324.14001299 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.19263305 eV energy without entropy = -68.20422944 energy(sigma->0) = -68.19649851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 838 total energy-change (2. order) : 0.4569670E+01 (-0.1879035E+01) number of electron 75.9999910 magnetization augmentation part 11.2318823 magnetization Broyden mixing: rms(total) = 0.10949E+01 rms(broyden)= 0.10942E+01 rms(prec ) = 0.11448E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2764 1.2764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1877.22531836 -Hartree energ DENC = -7469.01416724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.21874794 PAW double counting = 6583.14718523 -6597.88062241 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1224.06352499 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.62296289 eV energy without entropy = -63.63455932 energy(sigma->0) = -63.62682837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 971 total energy-change (2. order) : 0.1472027E+00 (-0.9100773E-01) number of electron 75.9999910 magnetization augmentation part 11.2017892 magnetization Broyden mixing: rms(total) = 0.39786E+00 rms(broyden)= 0.39783E+00 rms(prec ) = 0.43049E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3406 1.0621 1.6192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1877.22531836 -Hartree energ DENC = -7481.14706490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09031134 PAW double counting = 8103.36808183 -8116.74673318 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1214.00977392 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.47576022 eV energy without entropy = -63.48735667 energy(sigma->0) = -63.47962571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) : 0.1353212E-02 (-0.8806605E-02) number of electron 75.9999910 magnetization augmentation part 11.2048724 magnetization Broyden mixing: rms(total) = 0.13524E+00 rms(broyden)= 0.13523E+00 rms(prec ) = 0.15089E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5180 2.3771 1.0884 1.0884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1877.22531836 -Hartree energ DENC = -7487.72674098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.53457748 PAW double counting = 8907.13014221 -8919.72109449 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1208.66070980 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.47440701 eV energy without entropy = -63.48600344 energy(sigma->0) = -63.47827249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.1068206E-01 (-0.1748668E-02) number of electron 75.9999911 magnetization augmentation part 11.1998177 magnetization Broyden mixing: rms(total) = 0.31699E-01 rms(broyden)= 0.31687E-01 rms(prec ) = 0.37684E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5354 2.4347 1.6794 1.0138 1.0138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1877.22531836 -Hartree energ DENC = -7493.25890130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.88060719 PAW double counting = 9321.45320024 -9333.66027959 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1203.86913421 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48508907 eV energy without entropy = -63.49668551 energy(sigma->0) = -63.48895455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.2178929E-02 (-0.4290336E-03) number of electron 75.9999910 magnetization augmentation part 11.1981726 magnetization Broyden mixing: rms(total) = 0.14875E-01 rms(broyden)= 0.14864E-01 rms(prec ) = 0.18927E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4434 2.4811 1.8363 0.9730 0.9730 0.9533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1877.22531836 -Hartree energ DENC = -7494.68865759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92839724 PAW double counting = 9286.77127196 -9298.95435495 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1202.51334326 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48726800 eV energy without entropy = -63.49886445 energy(sigma->0) = -63.49113348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.9534063E-03 (-0.5021424E-04) number of electron 75.9999910 magnetization augmentation part 11.1988842 magnetization Broyden mixing: rms(total) = 0.71910E-02 rms(broyden)= 0.71886E-02 rms(prec ) = 0.10979E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 2.5495 2.1148 1.1723 1.1723 1.0204 0.8069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1877.22531836 -Hartree energ DENC = -7495.02172397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.93175786 PAW double counting = 9270.55976069 -9282.73601674 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1202.19141785 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48822141 eV energy without entropy = -63.49981785 energy(sigma->0) = -63.49208689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1438048E-02 (-0.3334205E-04) number of electron 75.9999911 magnetization augmentation part 11.1994811 magnetization Broyden mixing: rms(total) = 0.33421E-02 rms(broyden)= 0.33393E-02 rms(prec ) = 0.62903E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5070 2.7645 2.4241 1.5122 0.9907 0.9907 0.9333 0.9333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1877.22531836 -Hartree energ DENC = -7495.55735435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.93708991 PAW double counting = 9247.85375612 -9260.03046884 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1201.66210088 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48965946 eV energy without entropy = -63.50125590 energy(sigma->0) = -63.49352494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 827 total energy-change (2. order) :-0.8826111E-03 (-0.1321399E-04) number of electron 75.9999911 magnetization augmentation part 11.1990364 magnetization Broyden mixing: rms(total) = 0.30599E-02 rms(broyden)= 0.30591E-02 rms(prec ) = 0.44650E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5472 2.8633 2.3973 2.0013 1.1275 1.1275 1.0449 0.9078 0.9078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1877.22531836 -Hartree energ DENC = -7496.00871926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94478123 PAW double counting = 9241.92756169 -9254.10752069 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1201.21606363 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49054207 eV energy without entropy = -63.50213851 energy(sigma->0) = -63.49440755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 794 total energy-change (2. order) :-0.6472562E-03 (-0.8525813E-05) number of electron 75.9999911 magnetization augmentation part 11.1984028 magnetization Broyden mixing: rms(total) = 0.12420E-02 rms(broyden)= 0.12412E-02 rms(prec ) = 0.23490E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5914 3.3034 2.5293 2.2278 1.3902 1.0370 1.0370 0.8797 0.9590 0.9590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1877.22531836 -Hartree energ DENC = -7496.36363858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95019188 PAW double counting = 9249.29473137 -9261.47474767 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1200.86714493 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49118932 eV energy without entropy = -63.50278577 energy(sigma->0) = -63.49505480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 691 total energy-change (2. order) :-0.2658943E-03 (-0.2261045E-05) number of electron 75.9999911 magnetization augmentation part 11.1987111 magnetization Broyden mixing: rms(total) = 0.58197E-03 rms(broyden)= 0.58135E-03 rms(prec ) = 0.13099E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7123 4.3187 2.6979 2.2313 1.7573 1.1347 1.0770 1.0770 0.9469 0.9413 0.9413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1877.22531836 -Hartree energ DENC = -7496.49896130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94829583 PAW double counting = 9250.42012230 -9262.59761787 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1200.73271276 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49145522 eV energy without entropy = -63.50305166 energy(sigma->0) = -63.49532070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.2063887E-03 (-0.1704247E-05) number of electron 75.9999911 magnetization augmentation part 11.1988279 magnetization Broyden mixing: rms(total) = 0.42201E-03 rms(broyden)= 0.42153E-03 rms(prec ) = 0.77416E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7796 5.0709 2.7362 2.4343 1.7712 1.3126 1.3126 0.9511 0.9511 1.0544 1.0544 0.9263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1877.22531836 -Hartree energ DENC = -7496.62579718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94832876 PAW double counting = 9250.85343200 -9263.03074836 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1200.60629541 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49166161 eV energy without entropy = -63.50325805 energy(sigma->0) = -63.49552709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.1148236E-03 (-0.6366039E-06) number of electron 75.9999911 magnetization augmentation part 11.1987177 magnetization Broyden mixing: rms(total) = 0.27763E-03 rms(broyden)= 0.27753E-03 rms(prec ) = 0.45547E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8723 6.0346 2.9155 2.5248 2.1530 1.6113 1.1212 1.1212 0.9291 0.9291 1.1711 0.9270 1.0299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1877.22531836 -Hartree energ DENC = -7496.68956570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94980766 PAW double counting = 9251.09249097 -9263.27042491 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1200.54350303 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49177643 eV energy without entropy = -63.50337287 energy(sigma->0) = -63.49564191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.5532656E-04 (-0.3035747E-06) number of electron 75.9999911 magnetization augmentation part 11.1987304 magnetization Broyden mixing: rms(total) = 0.12810E-03 rms(broyden)= 0.12804E-03 rms(prec ) = 0.23263E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8950 6.4280 3.1297 2.5799 2.3388 1.6396 1.2671 1.2671 0.9424 0.9424 1.0600 1.0600 0.9485 1.0314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1877.22531836 -Hartree energ DENC = -7496.70792637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94955903 PAW double counting = 9250.36867713 -9262.54654924 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1200.52501089 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49183176 eV energy without entropy = -63.50342820 energy(sigma->0) = -63.49569724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 614 total energy-change (2. order) :-0.2759551E-04 (-0.1593553E-06) number of electron 75.9999911 magnetization augmentation part 11.1987694 magnetization Broyden mixing: rms(total) = 0.11497E-03 rms(broyden)= 0.11490E-03 rms(prec ) = 0.15675E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9520 7.0349 3.7246 2.6672 2.3604 1.9731 1.4421 1.1310 1.1310 0.9342 0.9342 1.0784 1.0784 0.9455 0.8924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1877.22531836 -Hartree energ DENC = -7496.70734258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94914825 PAW double counting = 9250.10972577 -9262.28737894 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1200.52543044 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49185935 eV energy without entropy = -63.50345579 energy(sigma->0) = -63.49572483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 582 total energy-change (2. order) :-0.1013402E-04 (-0.5311042E-07) number of electron 75.9999911 magnetization augmentation part 11.1987661 magnetization Broyden mixing: rms(total) = 0.85056E-04 rms(broyden)= 0.85047E-04 rms(prec ) = 0.10936E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9540 7.1979 3.9225 2.6860 2.4081 1.7869 1.2783 1.2783 1.4324 1.4324 0.9405 0.9405 1.0654 1.0654 0.9378 0.9378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1877.22531836 -Hartree energ DENC = -7496.71222804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94922876 PAW double counting = 9250.20082836 -9262.37847761 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1200.52063954 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49186949 eV energy without entropy = -63.50346593 energy(sigma->0) = -63.49573497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.6673749E-05 (-0.3541940E-07) number of electron 75.9999911 magnetization augmentation part 11.1987661 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1877.22531836 -Hartree energ DENC = -7496.71618221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94939877 PAW double counting = 9250.29936242 -9262.47708019 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1200.51679354 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49187616 eV energy without entropy = -63.50347260 energy(sigma->0) = -63.49574164 -------------------------------------------------------------------------------------------------------- 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 -96.0312 2 -95.7993 3 -76.7747 4 -86.0382 5 -86.0333 6 -86.0749 7 -85.7214 8 -85.6766 9 -86.2847 10 -85.6682 11 -86.3282 12 -85.6460 E-fermi : -6.2432 XC(G=0): -2.1696 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.6359 2.00000 2 -30.6773 2.00000 3 -30.5569 2.00000 4 -30.0443 2.00000 5 -30.0126 2.00000 6 -29.7965 2.00000 7 -29.6931 2.00000 8 -29.6483 2.00000 9 -29.6298 2.00000 10 -20.0130 2.00000 11 -14.5204 2.00000 12 -14.0200 2.00000 13 -13.8491 2.00000 14 -13.0332 2.00000 15 -12.4831 2.00000 16 -12.3104 2.00000 17 -12.2045 2.00000 18 -12.1566 2.00000 19 -12.1069 2.00000 20 -11.7735 2.00000 21 -10.9808 2.00000 22 -10.9244 2.00000 23 -10.9099 2.00000 24 -10.6988 2.00000 25 -10.6340 2.00000 26 -10.5089 2.00000 27 -10.5047 2.00000 28 -10.4409 2.00000 29 -10.4231 2.00000 30 -10.2812 2.00000 31 -9.9006 2.00000 32 -9.7868 2.00000 33 -9.6586 2.00000 34 -9.5597 2.00000 35 -9.5363 2.00000 36 -9.5102 2.00000 37 -9.3878 2.00000 38 -6.4101 1.99662 39 -1.7287 -0.00000 40 -1.4323 -0.00000 41 -0.7438 0.00000 42 0.3215 0.00000 43 1.1936 0.00000 44 1.3579 0.00000 45 1.4457 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.6368 2.00000 2 -30.6786 2.00000 3 -30.5582 2.00000 4 -30.0458 2.00000 5 -30.0140 2.00000 6 -29.7980 2.00000 7 -29.6945 2.00000 8 -29.6495 2.00000 9 -29.6311 2.00000 10 -20.0133 2.00000 11 -14.5212 2.00000 12 -14.0208 2.00000 13 -13.8500 2.00000 14 -13.0342 2.00000 15 -12.4842 2.00000 16 -12.3114 2.00000 17 -12.2055 2.00000 18 -12.1575 2.00000 19 -12.1080 2.00000 20 -11.7745 2.00000 21 -10.9821 2.00000 22 -10.9259 2.00000 23 -10.9108 2.00000 24 -10.6999 2.00000 25 -10.6352 2.00000 26 -10.5101 2.00000 27 -10.5061 2.00000 28 -10.4423 2.00000 29 -10.4244 2.00000 30 -10.2826 2.00000 31 -9.9022 2.00000 32 -9.7886 2.00000 33 -9.6601 2.00000 34 -9.5614 2.00000 35 -9.5379 2.00000 36 -9.5119 2.00000 37 -9.3894 2.00000 38 -6.4114 1.99956 39 -1.7321 -0.00000 40 -1.4468 -0.00000 41 -0.6838 0.00000 42 0.3492 0.00000 43 0.7425 0.00000 44 1.4743 0.00000 45 1.5989 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -31.6368 2.00000 2 -30.6786 2.00000 3 -30.5584 2.00000 4 -30.0451 2.00000 5 -30.0140 2.00000 6 -29.7988 2.00000 7 -29.6944 2.00000 8 -29.6496 2.00000 9 -29.6307 2.00000 10 -20.0134 2.00000 11 -14.5212 2.00000 12 -14.0204 2.00000 13 -13.8505 2.00000 14 -13.0343 2.00000 15 -12.4969 2.00000 16 -12.3138 2.00000 17 -12.1731 2.00000 18 -12.1560 2.00000 19 -12.1076 2.00000 20 -11.7960 2.00000 21 -10.9665 2.00000 22 -10.9304 2.00000 23 -10.9057 2.00000 24 -10.7005 2.00000 25 -10.6306 2.00000 26 -10.5170 2.00000 27 -10.5093 2.00000 28 -10.4839 2.00000 29 -10.4045 2.00000 30 -10.2790 2.00000 31 -9.9034 2.00000 32 -9.7828 2.00000 33 -9.6420 2.00000 34 -9.5611 2.00000 35 -9.5451 2.00000 36 -9.5157 2.00000 37 -9.3909 2.00000 38 -6.4124 2.00171 39 -1.7340 -0.00000 40 -1.4394 -0.00000 41 -0.4307 0.00000 42 -0.2379 0.00000 43 1.3806 0.00000 44 1.6096 0.00000 45 1.6419 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -31.6369 2.00000 2 -30.6788 2.00000 3 -30.5583 2.00000 4 -30.0452 2.00000 5 -30.0143 2.00000 6 -29.7979 2.00000 7 -29.6944 2.00000 8 -29.6496 2.00000 9 -29.6309 2.00000 10 -20.0135 2.00000 11 -14.5211 2.00000 12 -14.0206 2.00000 13 -13.8498 2.00000 14 -13.0342 2.00000 15 -12.4842 2.00000 16 -12.3115 2.00000 17 -12.2054 2.00000 18 -12.1575 2.00000 19 -12.1078 2.00000 20 -11.7744 2.00000 21 -10.9823 2.00000 22 -10.9256 2.00000 23 -10.9112 2.00000 24 -10.7002 2.00000 25 -10.6352 2.00000 26 -10.5102 2.00000 27 -10.5060 2.00000 28 -10.4427 2.00000 29 -10.4244 2.00000 30 -10.2827 2.00000 31 -9.9023 2.00000 32 -9.7884 2.00000 33 -9.6603 2.00000 34 -9.5613 2.00000 35 -9.5378 2.00000 36 -9.5119 2.00000 37 -9.3895 2.00000 38 -6.4117 2.00034 39 -1.7348 -0.00000 40 -1.4350 -0.00000 41 -0.6882 0.00000 42 0.3451 0.00000 43 0.7659 0.00000 44 1.4482 0.00000 45 1.5482 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -31.6367 2.00000 2 -30.6786 2.00000 3 -30.5583 2.00000 4 -30.0450 2.00000 5 -30.0139 2.00000 6 -29.7987 2.00000 7 -29.6948 2.00000 8 -29.6490 2.00000 9 -29.6307 2.00000 10 -20.0133 2.00000 11 -14.5213 2.00000 12 -14.0202 2.00000 13 -13.8505 2.00000 14 -13.0340 2.00000 15 -12.4968 2.00000 16 -12.3137 2.00000 17 -12.1729 2.00000 18 -12.1561 2.00000 19 -12.1078 2.00000 20 -11.7961 2.00000 21 -10.9665 2.00000 22 -10.9304 2.00000 23 -10.9058 2.00000 24 -10.7004 2.00000 25 -10.6302 2.00000 26 -10.5173 2.00000 27 -10.5089 2.00000 28 -10.4837 2.00000 29 -10.4040 2.00000 30 -10.2791 2.00000 31 -9.9032 2.00000 32 -9.7824 2.00000 33 -9.6421 2.00000 34 -9.5610 2.00000 35 -9.5448 2.00000 36 -9.5163 2.00000 37 -9.3911 2.00000 38 -6.4122 2.00133 39 -1.7349 -0.00000 40 -1.4488 -0.00000 41 -0.3859 0.00000 42 -0.1666 0.00000 43 1.0612 0.00000 44 1.1073 0.00000 45 1.6567 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -31.6367 2.00000 2 -30.6787 2.00000 3 -30.5584 2.00000 4 -30.0451 2.00000 5 -30.0135 2.00000 6 -29.7988 2.00000 7 -29.6944 2.00000 8 -29.6494 2.00000 9 -29.6306 2.00000 10 -20.0134 2.00000 11 -14.5213 2.00000 12 -14.0202 2.00000 13 -13.8505 2.00000 14 -13.0340 2.00000 15 -12.4966 2.00000 16 -12.3137 2.00000 17 -12.1732 2.00000 18 -12.1559 2.00000 19 -12.1079 2.00000 20 -11.7958 2.00000 21 -10.9669 2.00000 22 -10.9305 2.00000 23 -10.9058 2.00000 24 -10.7000 2.00000 25 -10.6302 2.00000 26 -10.5173 2.00000 27 -10.5088 2.00000 28 -10.4842 2.00000 29 -10.4045 2.00000 30 -10.2788 2.00000 31 -9.9033 2.00000 32 -9.7825 2.00000 33 -9.6420 2.00000 34 -9.5609 2.00000 35 -9.5446 2.00000 36 -9.5165 2.00000 37 -9.3911 2.00000 38 -6.4125 2.00208 39 -1.7359 -0.00000 40 -1.4393 -0.00000 41 -0.3816 0.00000 42 -0.1785 0.00000 43 1.0663 0.00000 44 1.1073 0.00000 45 1.7060 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -31.6368 2.00000 2 -30.6788 2.00000 3 -30.5583 2.00000 4 -30.0455 2.00000 5 -30.0139 2.00000 6 -29.7980 2.00000 7 -29.6942 2.00000 8 -29.6496 2.00000 9 -29.6309 2.00000 10 -20.0133 2.00000 11 -14.5212 2.00000 12 -14.0206 2.00000 13 -13.8498 2.00000 14 -13.0340 2.00000 15 -12.4842 2.00000 16 -12.3115 2.00000 17 -12.2056 2.00000 18 -12.1576 2.00000 19 -12.1076 2.00000 20 -11.7743 2.00000 21 -10.9818 2.00000 22 -10.9257 2.00000 23 -10.9110 2.00000 24 -10.7000 2.00000 25 -10.6350 2.00000 26 -10.5101 2.00000 27 -10.5061 2.00000 28 -10.4426 2.00000 29 -10.4244 2.00000 30 -10.2825 2.00000 31 -9.9022 2.00000 32 -9.7887 2.00000 33 -9.6600 2.00000 34 -9.5613 2.00000 35 -9.5378 2.00000 36 -9.5118 2.00000 37 -9.3892 2.00000 38 -6.4113 1.99946 39 -1.7346 -0.00000 40 -1.4449 -0.00000 41 -0.6342 0.00000 42 0.3733 0.00000 43 0.9047 0.00000 44 0.9530 0.00000 45 1.3827 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -31.6357 2.00000 2 -30.6776 2.00000 3 -30.5572 2.00000 4 -30.0440 2.00000 5 -30.0128 2.00000 6 -29.7978 2.00000 7 -29.6934 2.00000 8 -29.6484 2.00000 9 -29.6298 2.00000 10 -20.0130 2.00000 11 -14.5207 2.00000 12 -14.0196 2.00000 13 -13.8500 2.00000 14 -13.0334 2.00000 15 -12.4961 2.00000 16 -12.3131 2.00000 17 -12.1725 2.00000 18 -12.1552 2.00000 19 -12.1070 2.00000 20 -11.7949 2.00000 21 -10.9657 2.00000 22 -10.9294 2.00000 23 -10.9046 2.00000 24 -10.6993 2.00000 25 -10.6295 2.00000 26 -10.5162 2.00000 27 -10.5077 2.00000 28 -10.4828 2.00000 29 -10.4031 2.00000 30 -10.2778 2.00000 31 -9.9022 2.00000 32 -9.7814 2.00000 33 -9.6409 2.00000 34 -9.5598 2.00000 35 -9.5435 2.00000 36 -9.5151 2.00000 37 -9.3897 2.00000 38 -6.4111 1.99891 39 -1.7340 -0.00000 40 -1.4455 -0.00000 41 -0.3421 0.00000 42 -0.1145 0.00000 43 1.2066 0.00000 44 1.2192 0.00000 45 1.2805 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.887 27.756 0.004 0.001 -0.004 0.007 0.001 -0.008 27.756 38.742 0.005 0.001 -0.006 0.010 0.002 -0.011 0.004 0.005 4.385 -0.000 0.002 8.182 -0.001 0.004 0.001 0.001 -0.000 4.387 0.000 -0.001 8.187 0.001 -0.004 -0.006 0.002 0.000 4.386 0.004 0.001 8.184 0.007 0.010 8.182 -0.001 0.004 15.279 -0.001 0.007 0.001 0.002 -0.001 8.187 0.001 -0.001 15.286 0.001 -0.008 -0.011 0.004 0.001 8.184 0.007 0.001 15.282 total augmentation occupancy for first ion, spin component: 1 12.878 -7.015 1.121 0.316 -0.948 -0.456 -0.120 0.381 -7.015 4.077 -0.785 -0.214 0.664 0.295 0.074 -0.246 1.121 -0.785 5.359 -0.236 0.826 -1.740 0.101 -0.373 0.316 -0.214 -0.236 6.424 0.144 0.102 -2.215 -0.066 -0.948 0.664 0.826 0.144 5.835 -0.374 -0.065 -1.949 -0.456 0.295 -1.740 0.102 -0.374 0.598 -0.040 0.158 -0.120 0.074 0.101 -2.215 -0.065 -0.040 0.799 0.026 0.381 -0.246 -0.373 -0.066 -1.949 0.158 0.026 0.686 ------------------------ 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 -461.71271 3377.36460 -1038.43131 217.93496 18.42074 -168.27895 Hartree 1454.40620 5090.50145 951.80810 105.89192 -20.60089 -149.21719 E(xc) -408.67915 -408.93835 -408.80345 0.36897 0.14384 0.01437 Local -2070.58839 -9576.03106 -996.58216 -297.72229 16.55707 317.48405 n-local -303.29774 -308.73094 -304.53457 2.73364 3.08453 -0.81569 augment 149.89968 153.76483 150.11094 -3.31057 -1.61748 0.04617 Kinetic 1609.49800 1641.96067 1615.50878 -25.33715 -15.86146 0.84902 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.3954741 -10.0301688 -10.8450272 0.5594974 0.1263600 0.0817777 in kB -16.6553929 -16.0701090 -17.3756567 0.8964141 0.2024511 0.1310224 external PRESSURE = -16.7003862 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 ----------------------------------------------------------------------------------------------- 0.256E+02 -.389E+02 -.207E+02 -.247E+02 0.381E+02 0.206E+02 -.785E+00 0.939E+00 0.114E+00 0.292E-04 0.593E-04 -.771E-04 0.164E+02 0.576E+02 -.225E+02 -.163E+02 -.579E+02 0.225E+02 -.157E+00 0.227E+00 -.697E-01 0.111E-03 -.776E-04 0.718E-04 -.644E+02 0.326E+02 -.192E+03 0.614E+02 -.510E+02 0.225E+03 0.313E+01 0.184E+02 -.334E+02 -.804E-04 -.578E-04 -.133E-03 0.595E+02 -.218E+03 0.342E+03 -.598E+02 0.244E+03 -.386E+03 0.245E+00 -.260E+02 0.435E+02 0.806E-04 0.145E-03 -.108E-03 -.108E+03 -.175E+03 -.328E+03 0.126E+03 0.204E+03 0.366E+03 -.179E+02 -.285E+02 -.382E+02 0.654E-04 0.327E-04 -.220E-04 0.409E+03 -.284E+01 -.109E+03 -.456E+03 -.145E+02 0.121E+03 0.468E+02 0.173E+02 -.116E+02 0.420E-04 0.268E-05 -.446E-04 0.255E+03 -.685E+02 -.265E+03 -.279E+03 0.106E+03 0.288E+03 0.240E+02 -.378E+02 -.220E+02 -.169E-04 0.444E-04 -.145E-03 0.959E+02 0.208E+03 -.238E+03 -.105E+03 -.249E+03 0.266E+03 0.917E+01 0.408E+02 -.271E+02 -.321E-04 -.254E-03 0.393E-04 -.510E+03 -.123E+03 0.765E+02 0.551E+03 0.137E+03 -.881E+02 -.406E+02 -.134E+02 0.117E+02 0.183E-03 0.252E-04 -.803E-04 0.171E+03 0.123E+03 0.364E+03 -.188E+03 -.129E+03 -.411E+03 0.166E+02 0.552E+01 0.473E+02 0.579E-04 -.200E-04 0.782E-04 0.494E+02 0.126E+03 0.430E+03 -.610E+02 -.146E+03 -.465E+03 0.116E+02 0.202E+02 0.350E+02 -.741E-05 0.365E-04 -.108E-04 -.402E+03 0.896E+02 -.428E+02 0.452E+03 -.815E+02 0.417E+02 -.501E+02 -.816E+01 0.112E+01 0.212E-03 0.440E-04 -.105E-03 ----------------------------------------------------------------------------------------------- -.212E+01 0.105E+02 -.620E+01 0.568E-13 -.853E-13 0.185E-12 0.213E+01 -.104E+02 0.618E+01 0.643E-03 -.194E-04 -.538E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.23401 7.69860 5.27809 0.101971 0.159920 -0.003399 3.29684 3.02456 5.45285 -0.008274 -0.059465 -0.002399 4.32573 6.25070 5.16293 0.087717 0.072721 0.005012 3.22242 8.51721 3.92523 -0.049494 0.025995 0.039930 3.79655 8.57686 6.46592 0.014087 -0.017681 -0.025082 1.79139 7.16833 5.63069 -0.044799 -0.024085 -0.039137 2.54378 4.23182 6.14478 -0.052857 -0.017599 0.053808 2.99987 1.71914 6.30093 -0.016405 -0.059425 -0.076907 5.57696 6.80829 4.75619 -0.035588 0.030301 0.021474 2.76714 2.83992 3.97399 -0.048446 -0.068223 0.038293 3.83310 5.62319 3.95821 -0.012044 -0.011158 -0.057985 4.85626 3.26890 5.42290 0.064132 -0.031301 0.046394 ----------------------------------------------------------------------------------- total drift: 0.004257 0.004404 -0.012800 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.4918761610 eV energy without entropy= -63.5034726018 energy(sigma->0) = -63.49574164 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.638 0.945 0.492 2.075 2 0.613 0.959 0.560 2.133 3 1.063 1.836 0.038 2.937 4 1.476 3.746 0.006 5.228 5 1.476 3.746 0.006 5.228 6 1.476 3.747 0.006 5.229 7 1.474 3.753 0.006 5.234 8 1.474 3.751 0.006 5.231 9 1.494 3.642 0.011 5.147 10 1.475 3.751 0.006 5.231 11 1.494 3.644 0.010 5.148 12 1.475 3.752 0.006 5.232 -------------------------------------------------- tot 15.63 37.27 1.15 54.05 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): 178.832 User time (sec): 178.068 System time (sec): 0.764 Elapsed time (sec): 178.986 Maximum memory used (kb): 908244. Average memory used (kb): N/A Minor page faults: 170495 Major page faults: 0 Voluntary context switches: 2409