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 03:20:22 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 0.302 0.745 0.541- 6 1.58 5 1.59 4 1.59 3 1.73 2 0.295 0.426 0.535- 7 1.58 8 1.58 10 1.59 3 1.73 3 0.365 0.584 0.527- 9 1.44 2 1.73 1 1.73 4 0.318 0.823 0.403- 1 1.59 5 0.383 0.824 0.652- 1 1.59 6 0.149 0.740 0.580- 1 1.58 7 0.160 0.460 0.610- 2 1.58 8 0.375 0.321 0.623- 2 1.58 9 0.505 0.601 0.500- 3 1.44 10 0.251 0.362 0.396- 2 1.59 11 0.504 0.360 0.398- 12 1.43 12 0.615 0.330 0.483- 11 1.43 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) 0.302470590 0.744706680 0.540711650 0.295489290 0.425773630 0.534880360 0.364903500 0.583634420 0.526596350 0.317595520 0.822686070 0.403082740 0.383268270 0.823783610 0.652092850 0.149075470 0.739510200 0.580130530 0.160299170 0.459551960 0.610115550 0.375357030 0.320889320 0.622672370 0.505302380 0.600660730 0.499865210 0.251104930 0.361855390 0.396136870 0.504226210 0.359613750 0.398127620 0.615311370 0.330086030 0.482858620 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) 0.30247059 0.74470668 0.54071165 0.29548929 0.42577363 0.53488036 0.36490350 0.58363442 0.52659635 0.31759552 0.82268607 0.40308274 0.38326827 0.82378361 0.65209285 0.14907547 0.73951020 0.58013053 0.16029917 0.45955196 0.61011555 0.37535703 0.32088932 0.62267237 0.50530238 0.60066073 0.49986521 0.25110493 0.36185539 0.39613687 0.50422621 0.35961375 0.39812762 0.61531137 0.33008603 0.48285862 position of ions in cartesian coordinates (Angst): 3.02470590 7.44706680 5.40711650 2.95489290 4.25773630 5.34880360 3.64903500 5.83634420 5.26596350 3.17595520 8.22686070 4.03082740 3.83268270 8.23783610 6.52092850 1.49075470 7.39510200 5.80130530 1.60299170 4.59551960 6.10115550 3.75357030 3.20889320 6.22672370 5.05302380 6.00660730 4.99865210 2.51104930 3.61855390 3.96136870 5.04226210 3.59613750 3.98127620 6.15311370 3.30086030 4.82858620 -------------------------------------------------------------------------------------------------------- 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 241661. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1613. 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 2265 Maximum index for augmentation-charges 4056 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.8033041E+03 (-0.2581269E+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 = 1790.49875351 -Hartree energ DENC = -7292.16395630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57875068 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00600736 eigenvalues EBANDS = -443.42932965 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 803.30409426 eV energy without entropy = 803.29808689 energy(sigma->0) = 803.30209180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.6958756E+03 (-0.6785126E+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 = 1790.49875351 -Hartree energ DENC = -7292.16395630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57875068 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00307153 eigenvalues EBANDS = -1139.30194931 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 107.42853876 eV energy without entropy = 107.42546723 energy(sigma->0) = 107.42751491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.1672084E+03 (-0.1666829E+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 = 1790.49875351 -Hartree energ DENC = -7292.16395630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57875068 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00144948 eigenvalues EBANDS = -1306.50872285 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.77985683 eV energy without entropy = -59.78130631 energy(sigma->0) = -59.78033999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.5104557E+01 (-0.5090159E+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 = 1790.49875351 -Hartree energ DENC = -7292.16395630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57875068 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01324942 eigenvalues EBANDS = -1311.62507983 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.88441387 eV energy without entropy = -64.89766329 energy(sigma->0) = -64.88883034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.5961808E-01 (-0.5950606E-01) number of electron 76.0000425 magnetization augmentation part 11.8812853 magnetization Broyden mixing: rms(total) = 0.20581E+01 rms(broyden)= 0.20489E+01 rms(prec ) = 0.23473E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.49875351 -Hartree energ DENC = -7292.16395630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57875068 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01326874 eigenvalues EBANDS = -1311.68471723 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.94403195 eV energy without entropy = -64.95730069 energy(sigma->0) = -64.94845486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) : 0.5167805E+01 (-0.1777839E+01) number of electron 76.0000398 magnetization augmentation part 11.2019243 magnetization Broyden mixing: rms(total) = 0.10837E+01 rms(broyden)= 0.10829E+01 rms(prec ) = 0.11454E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3544 1.3544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.49875351 -Hartree energ DENC = -7378.31983314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.41698745 PAW double counting = 6513.63991251 -6527.73773851 entropy T*S EENTRO = 0.01159686 eigenvalues EBANDS = -1224.01840932 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.77622685 eV energy without entropy = -59.78782371 energy(sigma->0) = -59.78009247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) : 0.2693171E+00 (-0.1240820E+00) number of electron 76.0000396 magnetization augmentation part 11.1537587 magnetization Broyden mixing: rms(total) = 0.42011E+00 rms(broyden)= 0.42004E+00 rms(prec ) = 0.45454E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4169 1.0976 1.7363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.49875351 -Hartree energ DENC = -7392.98553121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.48903272 PAW double counting = 8003.14718668 -8016.21907508 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1211.18137658 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.50690979 eV energy without entropy = -59.51850616 energy(sigma->0) = -59.51077525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1925437E-01 (-0.1675375E-01) number of electron 76.0000397 magnetization augmentation part 11.1588077 magnetization Broyden mixing: rms(total) = 0.12983E+00 rms(broyden)= 0.12981E+00 rms(prec ) = 0.14648E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5171 2.3207 1.1153 1.1153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.49875351 -Hartree energ DENC = -7399.35826867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.93644465 PAW double counting = 8795.35687718 -8807.80381593 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1205.86174636 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48765542 eV energy without entropy = -59.49925183 energy(sigma->0) = -59.49152089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.5983763E-02 (-0.2281774E-02) number of electron 76.0000396 magnetization augmentation part 11.1571119 magnetization Broyden mixing: rms(total) = 0.34396E-01 rms(broyden)= 0.34317E-01 rms(prec ) = 0.41722E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4362 2.3920 1.4293 1.0143 0.9091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.49875351 -Hartree energ DENC = -7403.76910062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.21632514 PAW double counting = 9092.93346448 -9105.13849163 entropy T*S EENTRO = 0.01159702 eigenvalues EBANDS = -1201.97869086 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.49363918 eV energy without entropy = -59.50523620 energy(sigma->0) = -59.49750485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1839468E-02 (-0.5556614E-03) number of electron 76.0000396 magnetization augmentation part 11.1552870 magnetization Broyden mixing: rms(total) = 0.17589E-01 rms(broyden)= 0.17583E-01 rms(prec ) = 0.23352E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4307 2.3991 1.7486 1.0215 1.0215 0.9626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.49875351 -Hartree energ DENC = -7404.91213129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26532734 PAW double counting = 9087.09136490 -9099.27105216 entropy T*S EENTRO = 0.01159793 eigenvalues EBANDS = -1200.91184267 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.49547865 eV energy without entropy = -59.50707658 energy(sigma->0) = -59.49934463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 783 total energy-change (2. order) :-0.1552110E-02 (-0.1332139E-03) number of electron 76.0000396 magnetization augmentation part 11.1562406 magnetization Broyden mixing: rms(total) = 0.67547E-02 rms(broyden)= 0.67441E-02 rms(prec ) = 0.12178E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4460 2.3886 2.1408 1.1449 0.9905 1.0057 1.0057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.49875351 -Hartree energ DENC = -7405.48974882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27540678 PAW double counting = 9066.85567725 -9079.02512105 entropy T*S EENTRO = 0.01159917 eigenvalues EBANDS = -1200.35610138 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.49703076 eV energy without entropy = -59.50862993 energy(sigma->0) = -59.50089715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1312085E-02 (-0.2681852E-04) number of electron 76.0000396 magnetization augmentation part 11.1558501 magnetization Broyden mixing: rms(total) = 0.29181E-02 rms(broyden)= 0.29152E-02 rms(prec ) = 0.73676E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5238 2.7079 2.4973 1.4667 1.1032 0.9481 0.9717 0.9717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.49875351 -Hartree energ DENC = -7406.06753000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29091772 PAW double counting = 9057.81603745 -9069.98570136 entropy T*S EENTRO = 0.01160118 eigenvalues EBANDS = -1199.79492513 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.49834284 eV energy without entropy = -59.50994402 energy(sigma->0) = -59.50220990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1340368E-02 (-0.1911273E-04) number of electron 76.0000396 magnetization augmentation part 11.1556594 magnetization Broyden mixing: rms(total) = 0.22647E-02 rms(broyden)= 0.22638E-02 rms(prec ) = 0.45907E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5031 2.8322 2.4059 1.7944 0.9904 0.9904 1.1513 0.9553 0.9052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.49875351 -Hartree energ DENC = -7406.59631537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30039759 PAW double counting = 9051.29591337 -9063.46576310 entropy T*S EENTRO = 0.01160344 eigenvalues EBANDS = -1199.27677644 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.49968321 eV energy without entropy = -59.51128665 energy(sigma->0) = -59.50355102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.7736707E-03 (-0.9699535E-05) number of electron 76.0000396 magnetization augmentation part 11.1556396 magnetization Broyden mixing: rms(total) = 0.13848E-02 rms(broyden)= 0.13840E-02 rms(prec ) = 0.29749E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5477 3.0350 2.3248 2.3248 1.2655 0.9715 0.9715 1.0785 1.0785 0.8793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.49875351 -Hartree energ DENC = -7406.84567477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30267437 PAW double counting = 9054.90370884 -9067.07252265 entropy T*S EENTRO = 0.01160486 eigenvalues EBANDS = -1199.03150483 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.50045688 eV energy without entropy = -59.51206174 energy(sigma->0) = -59.50432517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) :-0.5654532E-03 (-0.5881331E-05) number of electron 76.0000396 magnetization augmentation part 11.1556362 magnetization Broyden mixing: rms(total) = 0.73334E-03 rms(broyden)= 0.73114E-03 rms(prec ) = 0.14796E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6799 4.2754 2.6408 2.3443 1.6342 0.9648 0.9648 1.0556 1.0556 1.0080 0.8550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.49875351 -Hartree energ DENC = -7407.09553398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30413941 PAW double counting = 9057.48153894 -9069.64972341 entropy T*S EENTRO = 0.01160641 eigenvalues EBANDS = -1198.78430700 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.50102233 eV energy without entropy = -59.51262875 energy(sigma->0) = -59.50489114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) :-0.1569608E-03 (-0.1433801E-05) number of electron 76.0000396 magnetization augmentation part 11.1556621 magnetization Broyden mixing: rms(total) = 0.48637E-03 rms(broyden)= 0.48619E-03 rms(prec ) = 0.95681E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7316 4.9892 2.7261 2.3869 1.8444 0.9627 0.9627 1.1480 1.1480 1.0815 0.9348 0.8630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.49875351 -Hartree energ DENC = -7407.18099858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30407230 PAW double counting = 9057.29795205 -9069.46616394 entropy T*S EENTRO = 0.01160694 eigenvalues EBANDS = -1198.69890536 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.50117930 eV energy without entropy = -59.51278623 energy(sigma->0) = -59.50504827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1477713E-03 (-0.1030662E-05) number of electron 76.0000396 magnetization augmentation part 11.1556528 magnetization Broyden mixing: rms(total) = 0.26549E-03 rms(broyden)= 0.26517E-03 rms(prec ) = 0.53653E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8121 5.8203 2.7821 2.3040 2.3040 1.4712 0.9578 0.9578 1.1892 1.0512 1.0512 0.8728 0.9840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.49875351 -Hartree energ DENC = -7407.21735458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30396127 PAW double counting = 9057.21932073 -9069.38785206 entropy T*S EENTRO = 0.01160701 eigenvalues EBANDS = -1198.66226673 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.50132707 eV energy without entropy = -59.51293407 energy(sigma->0) = -59.50519607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 591 total energy-change (2. order) :-0.8104692E-04 (-0.4875110E-06) number of electron 76.0000396 magnetization augmentation part 11.1556512 magnetization Broyden mixing: rms(total) = 0.15223E-03 rms(broyden)= 0.15215E-03 rms(prec ) = 0.29078E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9409 6.7943 3.1575 2.7764 2.4731 1.7573 0.9622 0.9622 1.2159 1.2159 1.1228 1.0209 0.8869 0.8869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.49875351 -Hartree energ DENC = -7407.23121690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30389751 PAW double counting = 9056.79786512 -9068.96661808 entropy T*S EENTRO = 0.01160700 eigenvalues EBANDS = -1198.64820006 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.50140811 eV energy without entropy = -59.51301512 energy(sigma->0) = -59.50527711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 534 total energy-change (2. order) :-0.4231928E-04 (-0.3075493E-06) number of electron 76.0000396 magnetization augmentation part 11.1556535 magnetization Broyden mixing: rms(total) = 0.10543E-03 rms(broyden)= 0.10536E-03 rms(prec ) = 0.14984E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9257 7.0673 3.6101 2.6087 2.3290 1.9079 1.2646 1.2646 0.9646 0.9646 1.1034 1.1034 1.0186 0.8767 0.8767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.49875351 -Hartree energ DENC = -7407.23695399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30384502 PAW double counting = 9056.71441875 -9068.88313554 entropy T*S EENTRO = 0.01160697 eigenvalues EBANDS = -1198.64248893 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.50145043 eV energy without entropy = -59.51305741 energy(sigma->0) = -59.50531942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.9784397E-05 (-0.7348040E-07) number of electron 76.0000396 magnetization augmentation part 11.1556535 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.49875351 -Hartree energ DENC = -7407.23836771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30385676 PAW double counting = 9056.93185208 -9069.10052712 entropy T*S EENTRO = 0.01160697 eigenvalues EBANDS = -1198.64113850 atomic energy EATOM = 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143.36525 157.27029 151.47560 1.62407 1.65541 -5.06322 Kinetic 1574.43639 1656.48413 1639.92726 7.75414 8.07344 -21.70389 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.4503985 -11.4001272 -11.0948508 -0.4760691 0.2505346 -0.5066541 in kB -15.1412143 -18.2650253 -17.7759185 -0.7627472 0.4014008 -0.8117497 external PRESSURE = -17.0607194 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 ----------------------------------------------------------------------------------------------- 0.226E+02 -.547E+02 -.691E+01 -.226E+02 0.536E+02 0.699E+01 0.528E-01 0.119E+01 -.666E-01 0.492E-04 -.933E-04 -.590E-04 0.396E+02 0.279E+02 -.146E+02 -.417E+02 -.260E+02 0.163E+02 0.194E+01 -.191E+01 -.156E+01 -.543E-04 0.110E-03 -.130E-03 0.604E+02 -.260E+02 -.247E+02 -.734E+02 0.244E+02 0.289E+02 0.129E+02 0.183E+01 -.413E+01 -.407E-03 0.487E-04 0.808E-04 0.967E+01 -.232E+03 0.339E+03 -.501E+01 0.256E+03 -.382E+03 -.462E+01 -.242E+02 0.429E+02 -.313E-04 -.505E-04 0.293E-03 -.155E+03 -.236E+03 -.303E+03 0.180E+03 0.261E+03 0.338E+03 -.253E+02 -.246E+02 -.350E+02 -.421E-04 -.269E-03 -.391E-03 0.382E+03 -.128E+03 -.104E+03 -.430E+03 0.127E+03 0.117E+03 0.486E+02 0.131E+01 -.127E+02 0.378E-03 -.536E-03 -.286E-03 0.371E+03 0.587E+02 -.222E+03 -.414E+03 -.488E+02 0.246E+03 0.422E+02 -.998E+01 -.236E+02 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0.070926 0.017087 2.95489 4.25774 5.34880 -0.206156 0.055214 0.195173 3.64903 5.83634 5.26596 -0.090868 0.239327 0.097839 3.17596 8.22686 4.03083 0.044564 -0.014405 0.109412 3.83268 8.23784 6.52093 -0.030291 0.007235 -0.095381 1.49075 7.39510 5.80131 0.079219 -0.049047 -0.043051 1.60299 4.59552 6.10116 -0.340306 -0.003817 0.135178 3.75357 3.20889 6.22672 0.006757 0.054831 -0.035162 5.05302 6.00661 4.99865 -0.027693 -0.126780 -0.034057 2.51105 3.61855 3.96137 0.176063 -0.043077 -0.040049 5.04226 3.59614 3.98128 0.260059 -0.200591 -0.213051 6.15311 3.30086 4.82859 0.093337 0.010185 -0.093938 ----------------------------------------------------------------------------------- total drift: 0.010625 0.004091 -0.014112 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.5014602176 eV energy without entropy= -59.5130671886 energy(sigma->0) = -59.50532921 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.625 0.951 0.504 2.080 2 0.624 0.953 0.508 2.084 3 0.974 2.099 0.020 3.094 4 1.475 3.748 0.006 5.229 5 1.475 3.748 0.006 5.229 6 1.475 3.748 0.006 5.229 7 1.475 3.754 0.006 5.235 8 1.475 3.750 0.006 5.231 9 1.492 3.641 0.010 5.143 10 1.475 3.747 0.006 5.228 11 1.510 3.544 0.010 5.065 12 1.511 3.531 0.010 5.053 -------------------------------------------------- tot 15.59 37.21 1.10 53.90 total amount of memory used by VASP MPI-rank0 241661. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1613. 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): 171.988 User time (sec): 171.188 System time (sec): 0.800 Elapsed time (sec): 172.350 Maximum memory used (kb): 908592. Average memory used (kb): N/A Minor page faults: 158290 Major page faults: 0 Voluntary context switches: 4125