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 04:36:40 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 0.300 0.751 0.544- 5 1.59 6 1.59 4 1.59 3 1.73 2 0.285 0.430 0.540- 8 1.58 7 1.59 10 1.59 3 1.72 3 0.354 0.587 0.531- 9 1.44 2 1.72 1 1.73 4 0.316 0.830 0.407- 1 1.59 5 0.384 0.830 0.653- 1 1.59 6 0.147 0.744 0.584- 1 1.59 7 0.146 0.452 0.614- 2 1.59 8 0.376 0.330 0.622- 2 1.58 9 0.493 0.589 0.495- 3 1.44 10 0.257 0.364 0.398- 2 1.59 11 0.533 0.336 0.380- 12 1.42 12 0.634 0.329 0.480- 11 1.42 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) 0.300061250 0.751108580 0.543532740 0.284588030 0.429769660 0.539912650 0.353610190 0.587461630 0.531334870 0.316445750 0.829722520 0.406672000 0.383509190 0.830109950 0.652752830 0.146858900 0.744335000 0.583882790 0.146268220 0.452027120 0.614072860 0.376347130 0.330127620 0.621794700 0.493253600 0.588892830 0.495134700 0.256622760 0.363963040 0.398233020 0.533320770 0.336410120 0.379593790 0.633517980 0.328823700 0.480353730 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) 0.30006125 0.75110858 0.54353274 0.28458803 0.42976966 0.53991265 0.35361019 0.58746163 0.53133487 0.31644575 0.82972252 0.40667200 0.38350919 0.83010995 0.65275283 0.14685890 0.74433500 0.58388279 0.14626822 0.45202712 0.61407286 0.37634713 0.33012762 0.62179470 0.49325360 0.58889283 0.49513470 0.25662276 0.36396304 0.39823302 0.53332077 0.33641012 0.37959379 0.63351798 0.32882370 0.48035373 position of ions in cartesian coordinates (Angst): 3.00061250 7.51108580 5.43532740 2.84588030 4.29769660 5.39912650 3.53610190 5.87461630 5.31334870 3.16445750 8.29722520 4.06672000 3.83509190 8.30109950 6.52752830 1.46858900 7.44335000 5.83882790 1.46268220 4.52027120 6.14072860 3.76347130 3.30127620 6.21794700 4.93253600 5.88892830 4.95134700 2.56622760 3.63963040 3.98233020 5.33320770 3.36410120 3.79593790 6.33517980 3.28823700 4.80353730 -------------------------------------------------------------------------------------------------------- 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 241671. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1623. 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 2295 Maximum index for augmentation-charges 4071 (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 : 896 total energy-change (2. order) : 0.8028224E+03 (-0.2579023E+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 = 1597.05770735 -Hartree energ DENC = -7099.34986788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.39332269 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00970892 eigenvalues EBANDS = -443.10237552 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 802.82236422 eV energy without entropy = 802.81265530 energy(sigma->0) = 802.81912791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.6956931E+03 (-0.6797226E+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 = 1597.05770735 -Hartree energ DENC = -7099.34986788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.39332269 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00222818 eigenvalues EBANDS = -1138.78355437 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 107.12924827 eV energy without entropy = 107.13147644 energy(sigma->0) = 107.12999099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.1670071E+03 (-0.1661127E+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 = 1597.05770735 -Hartree energ DENC = -7099.34986788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.39332269 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00521515 eigenvalues EBANDS = -1305.79806255 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.87781658 eV energy without entropy = -59.88303173 energy(sigma->0) = -59.87955496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.5143458E+01 (-0.5125326E+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 = 1597.05770735 -Hartree energ DENC = -7099.34986788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.39332269 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02622498 eigenvalues EBANDS = -1310.96253038 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.02127459 eV energy without entropy = -65.04749957 energy(sigma->0) = -65.03001625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.6080539E-01 (-0.6069273E-01) number of electron 75.9999833 magnetization augmentation part 11.8913315 magnetization Broyden mixing: rms(total) = 0.20600E+01 rms(broyden)= 0.20507E+01 rms(prec ) = 0.23433E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.05770735 -Hartree energ DENC = -7099.34986788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.39332269 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02624705 eigenvalues EBANDS = -1311.02335784 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.08207998 eV energy without entropy = -65.10832702 energy(sigma->0) = -65.09082899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) : 0.5081453E+01 (-0.1761236E+01) number of electron 75.9999843 magnetization augmentation part 11.2005455 magnetization Broyden mixing: rms(total) = 0.10986E+01 rms(broyden)= 0.10979E+01 rms(prec ) = 0.11607E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3576 1.3576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.05770735 -Hartree energ DENC = -7187.34872604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.31205816 PAW double counting = 6523.89893724 -6538.03688374 entropy T*S EENTRO = 0.01159663 eigenvalues EBANDS = -1221.62781995 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.00062657 eV energy without entropy = -60.01222320 energy(sigma->0) = -60.00449212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) : 0.2895946E+00 (-0.1081763E+00) number of electron 75.9999843 magnetization augmentation part 11.1552803 magnetization Broyden mixing: rms(total) = 0.41732E+00 rms(broyden)= 0.41725E+00 rms(prec ) = 0.45114E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4136 1.0724 1.7548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.05770735 -Hartree energ DENC = -7201.85045155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35211527 PAW double counting = 8047.55869758 -8060.64976778 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1208.92343309 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71103201 eV energy without entropy = -59.72262842 energy(sigma->0) = -59.71489748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1120486E-01 (-0.1595050E-01) number of electron 75.9999843 magnetization augmentation part 11.1563249 magnetization Broyden mixing: rms(total) = 0.13200E+00 rms(broyden)= 0.13198E+00 rms(prec ) = 0.14806E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5336 2.3345 1.1332 1.1332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.05770735 -Hartree energ DENC = -7208.89610424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.82301423 PAW double counting = 8860.50470388 -8872.96833565 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1202.96491293 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.69982715 eV energy without entropy = -59.71142357 energy(sigma->0) = -59.70369263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.8431559E-02 (-0.2389253E-02) number of electron 75.9999843 magnetization augmentation part 11.1571385 magnetization Broyden mixing: rms(total) = 0.35292E-01 rms(broyden)= 0.35212E-01 rms(prec ) = 0.42050E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4301 2.4035 1.4451 1.0189 0.8528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.05770735 -Hartree energ DENC = -7213.41182613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09493613 PAW double counting = 9150.17328964 -9162.37764805 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1198.98881787 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70825871 eV energy without entropy = -59.71985514 energy(sigma->0) = -59.71212419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1652785E-02 (-0.4751497E-03) number of electron 75.9999843 magnetization augmentation part 11.1550691 magnetization Broyden mixing: rms(total) = 0.19860E-01 rms(broyden)= 0.19857E-01 rms(prec ) = 0.24605E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4446 2.4145 1.7900 1.0131 1.0131 0.9923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.05770735 -Hartree energ DENC = -7214.57085913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14200668 PAW double counting = 9139.61726172 -9151.80399808 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1197.89613027 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70991150 eV energy without entropy = -59.72150793 energy(sigma->0) = -59.71377697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.1731913E-02 (-0.1782554E-03) number of electron 75.9999843 magnetization augmentation part 11.1549610 magnetization Broyden mixing: rms(total) = 0.74028E-02 rms(broyden)= 0.73866E-02 rms(prec ) = 0.11601E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4786 2.3268 2.3268 1.1776 1.0218 1.0093 1.0093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.05770735 -Hartree energ DENC = -7215.34351523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15897588 PAW double counting = 9110.95196035 -9123.13084258 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1197.15002940 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71164341 eV energy without entropy = -59.72323984 energy(sigma->0) = -59.71550889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1342744E-02 (-0.3561267E-04) number of electron 75.9999843 magnetization augmentation part 11.1549240 magnetization Broyden mixing: rms(total) = 0.27865E-02 rms(broyden)= 0.27815E-02 rms(prec ) = 0.63277E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5513 2.8414 2.4598 1.4802 1.1234 0.9986 0.9780 0.9780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.05770735 -Hartree energ DENC = -7215.92741531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17169795 PAW double counting = 9097.95827576 -9110.13543803 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1196.58191409 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71298615 eV energy without entropy = -59.72458259 energy(sigma->0) = -59.71685163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1183263E-02 (-0.1276225E-04) number of electron 75.9999843 magnetization augmentation part 11.1546899 magnetization Broyden mixing: rms(total) = 0.22217E-02 rms(broyden)= 0.22210E-02 rms(prec ) = 0.41274E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5121 2.7263 2.3490 1.8845 1.1400 1.0227 1.0227 0.9759 0.9759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.05770735 -Hartree energ DENC = -7216.45772401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18138881 PAW double counting = 9091.73132671 -9103.90786073 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1196.06310777 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71416942 eV energy without entropy = -59.72576585 energy(sigma->0) = -59.71803490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.6679545E-03 (-0.4881440E-05) number of electron 75.9999843 magnetization augmentation part 11.1546013 magnetization Broyden mixing: rms(total) = 0.94810E-03 rms(broyden)= 0.94761E-03 rms(prec ) = 0.25864E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5718 3.0894 2.4205 2.2451 1.3512 0.9676 0.9676 1.0860 1.0860 0.9326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.05770735 -Hartree energ DENC = -7216.70322035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18384142 PAW double counting = 9096.40021045 -9108.57604992 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1195.82142654 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71483737 eV energy without entropy = -59.72643381 energy(sigma->0) = -59.71870285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) :-0.5609449E-03 (-0.5418069E-05) number of electron 75.9999843 magnetization augmentation part 11.1546801 magnetization Broyden mixing: rms(total) = 0.64805E-03 rms(broyden)= 0.64690E-03 rms(prec ) = 0.13533E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6525 3.8984 2.6050 2.2643 1.7415 0.9626 0.9626 1.0848 1.0848 1.0339 0.8871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.05770735 -Hartree energ DENC = -7217.01248249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18577539 PAW double counting = 9096.83887248 -9109.01393910 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1195.51543218 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71539832 eV energy without entropy = -59.72699475 energy(sigma->0) = -59.71926380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.1509567E-03 (-0.1255001E-05) number of electron 75.9999843 magnetization augmentation part 11.1546730 magnetization Broyden mixing: rms(total) = 0.36742E-03 rms(broyden)= 0.36704E-03 rms(prec ) = 0.81979E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7557 5.0202 2.8705 2.4304 1.8548 0.9616 0.9616 1.1781 1.1781 1.1060 0.9544 0.7965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.05770735 -Hartree energ DENC = -7217.12253770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18621631 PAW double counting = 9097.03020241 -9109.20546046 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1195.40577741 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71554927 eV energy without entropy = -59.72714571 energy(sigma->0) = -59.71941475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 573 total energy-change (2. order) :-0.1066498E-03 (-0.7813572E-06) number of electron 75.9999843 magnetization augmentation part 11.1546342 magnetization Broyden mixing: rms(total) = 0.30700E-03 rms(broyden)= 0.30684E-03 rms(prec ) = 0.52580E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7665 5.5846 2.7710 2.4006 1.9877 1.3329 1.3329 0.9610 0.9610 1.0186 1.0186 0.9903 0.8385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.05770735 -Hartree energ DENC = -7217.17618673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18649568 PAW double counting = 9097.65933689 -9109.83481956 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1195.35228979 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71565592 eV energy without entropy = -59.72725236 energy(sigma->0) = -59.71952140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 570 total energy-change (2. order) :-0.6293501E-04 (-0.2853337E-06) number of electron 75.9999843 magnetization augmentation part 11.1546316 magnetization Broyden mixing: rms(total) = 0.10406E-03 rms(broyden)= 0.10401E-03 rms(prec ) = 0.27537E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9517 6.8437 3.4867 2.6799 2.4556 1.7462 0.9608 0.9608 1.1928 1.1928 1.0584 0.9994 0.9994 0.7951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.05770735 -Hartree energ DENC = -7217.19132808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18649336 PAW double counting = 9096.91079045 -9109.08633864 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1195.33714353 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71571886 eV energy without entropy = -59.72731530 energy(sigma->0) = -59.71958434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 563 total energy-change (2. order) :-0.4341150E-04 (-0.2958777E-06) number of electron 75.9999843 magnetization augmentation part 11.1546372 magnetization Broyden mixing: rms(total) = 0.11658E-03 rms(broyden)= 0.11654E-03 rms(prec ) = 0.15698E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9131 6.9190 3.5110 2.5876 2.2672 1.9776 1.3089 1.3089 0.9629 0.9629 1.1069 1.1069 1.0350 0.9271 0.8019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.05770735 -Hartree energ DENC = -7217.20020676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18632079 PAW double counting = 9096.69857577 -9108.87406816 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1195.32819148 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71576227 eV energy without entropy = -59.72735871 energy(sigma->0) = -59.71962775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1115176E-04 (-0.7177770E-07) number of electron 75.9999843 magnetization augmentation part 11.1546290 magnetization Broyden mixing: rms(total) = 0.60815E-04 rms(broyden)= 0.60748E-04 rms(prec ) = 0.91194E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9966 7.5787 4.1084 2.5748 2.5224 2.5224 1.6012 0.9606 0.9606 1.2030 1.2030 1.0898 1.0898 0.9173 0.8082 0.8082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.05770735 -Hartree energ DENC = -7217.20244175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18637846 PAW double counting = 9097.03844132 -9109.21387501 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1195.32608402 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71577342 eV energy without entropy = -59.72736986 energy(sigma->0) = -59.71963890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.6597791E-05 (-0.5277630E-07) number of electron 75.9999843 magnetization augmentation part 11.1546290 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.05770735 -Hartree energ DENC = -7217.20325454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18634272 PAW double counting = 9097.01962653 -9109.19501748 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1195.32528483 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71578002 eV energy without entropy = -59.72737646 energy(sigma->0) = -59.71964550 -------------------------------------------------------------------------------------------------------- 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 -95.6989 2 -95.7136 3 -75.1539 4 -85.6684 5 -85.6696 6 -85.8203 7 -85.7897 8 -85.7161 9 -86.1935 10 -85.6959 11 -87.2782 12 -87.1873 E-fermi : -6.4494 XC(G=0): -2.2119 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.0401 2.00000 2 -30.6264 2.00000 3 -30.3735 2.00000 4 -30.3268 2.00000 5 -29.7572 2.00000 6 -29.7211 2.00000 7 -29.6572 2.00000 8 -29.6120 2.00000 9 -26.8920 2.00000 10 -20.7049 2.00000 11 -14.7192 2.00000 12 -14.5390 2.00000 13 -13.9608 2.00000 14 -12.9923 2.00000 15 -12.6117 2.00000 16 -12.1614 2.00000 17 -12.0704 2.00000 18 -12.0120 2.00000 19 -11.9678 2.00000 20 -11.8680 2.00000 21 -11.8209 2.00000 22 -10.9335 2.00000 23 -10.7589 2.00000 24 -10.6484 2.00000 25 -10.6353 2.00000 26 -10.5997 2.00000 27 -10.5754 2.00000 28 -10.4808 2.00000 29 -10.1849 2.00000 30 -9.9744 2.00000 31 -9.8929 2.00000 32 -9.8614 2.00000 33 -9.5905 2.00000 34 -9.5586 2.00000 35 -8.7527 2.00000 36 -8.5761 2.00000 37 -8.5502 2.00000 38 -6.6173 1.99890 39 -5.2218 -0.00000 40 -2.4042 -0.00000 41 -0.6463 0.00000 42 0.7965 0.00000 43 1.0389 0.00000 44 1.3417 0.00000 45 1.4401 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.0419 2.00000 2 -30.6279 2.00000 3 -30.3746 2.00000 4 -30.3281 2.00000 5 -29.7585 2.00000 6 -29.7225 2.00000 7 -29.6586 2.00000 8 -29.6132 2.00000 9 -26.8932 2.00000 10 -20.7053 2.00000 11 -14.7195 2.00000 12 -14.5398 2.00000 13 -13.9618 2.00000 14 -12.9933 2.00000 15 -12.6127 2.00000 16 -12.1623 2.00000 17 -12.0717 2.00000 18 -12.0130 2.00000 19 -11.9687 2.00000 20 -11.8694 2.00000 21 -11.8228 2.00000 22 -10.9348 2.00000 23 -10.7602 2.00000 24 -10.6503 2.00000 25 -10.6369 2.00000 26 -10.6008 2.00000 27 -10.5764 2.00000 28 -10.4818 2.00000 29 -10.1866 2.00000 30 -9.9756 2.00000 31 -9.8943 2.00000 32 -9.8630 2.00000 33 -9.5921 2.00000 34 -9.5601 2.00000 35 -8.7547 2.00000 36 -8.5776 2.00000 37 -8.5518 2.00000 38 -6.6186 2.00181 39 -5.2265 -0.00000 40 -2.4123 -0.00000 41 -0.5811 0.00000 42 0.7021 0.00000 43 0.8868 0.00000 44 1.4214 0.00000 45 1.4730 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -33.0419 2.00000 2 -30.6276 2.00000 3 -30.3744 2.00000 4 -30.3279 2.00000 5 -29.7585 2.00000 6 -29.7228 2.00000 7 -29.6586 2.00000 8 -29.6135 2.00000 9 -26.8930 2.00000 10 -20.7053 2.00000 11 -14.7199 2.00000 12 -14.5394 2.00000 13 -13.9614 2.00000 14 -12.9930 2.00000 15 -12.6128 2.00000 16 -12.1618 2.00000 17 -12.0701 2.00000 18 -12.0132 2.00000 19 -11.9702 2.00000 20 -11.8701 2.00000 21 -11.8228 2.00000 22 -10.9346 2.00000 23 -10.7567 2.00000 24 -10.6488 2.00000 25 -10.6323 2.00000 26 -10.6014 2.00000 27 -10.5806 2.00000 28 -10.4848 2.00000 29 -10.1864 2.00000 30 -9.9769 2.00000 31 -9.8951 2.00000 32 -9.8621 2.00000 33 -9.5918 2.00000 34 -9.5609 2.00000 35 -8.7563 2.00000 36 -8.5777 2.00000 37 -8.5520 2.00000 38 -6.6183 2.00108 39 -5.2274 -0.00000 40 -2.4052 -0.00000 41 -0.4214 0.00000 42 0.1096 0.00000 43 1.2160 0.00000 44 1.5294 0.00000 45 1.6033 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -33.0419 2.00000 2 -30.6276 2.00000 3 -30.3751 2.00000 4 -30.3280 2.00000 5 -29.7582 2.00000 6 -29.7225 2.00000 7 -29.6583 2.00000 8 -29.6136 2.00000 9 -26.8932 2.00000 10 -20.7052 2.00000 11 -14.7195 2.00000 12 -14.5398 2.00000 13 -13.9617 2.00000 14 -12.9931 2.00000 15 -12.6126 2.00000 16 -12.1625 2.00000 17 -12.0713 2.00000 18 -12.0131 2.00000 19 -11.9688 2.00000 20 -11.8698 2.00000 21 -11.8227 2.00000 22 -10.9347 2.00000 23 -10.7605 2.00000 24 -10.6498 2.00000 25 -10.6367 2.00000 26 -10.6011 2.00000 27 -10.5764 2.00000 28 -10.4822 2.00000 29 -10.1863 2.00000 30 -9.9763 2.00000 31 -9.8943 2.00000 32 -9.8630 2.00000 33 -9.5916 2.00000 34 -9.5607 2.00000 35 -8.7544 2.00000 36 -8.5777 2.00000 37 -8.5521 2.00000 38 -6.6183 2.00105 39 -5.2262 -0.00000 40 -2.4068 -0.00000 41 -0.5791 0.00000 42 0.6813 0.00000 43 0.8638 0.00000 44 1.2589 0.00000 45 1.5888 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -33.0418 2.00000 2 -30.6275 2.00000 3 -30.3744 2.00000 4 -30.3281 2.00000 5 -29.7585 2.00000 6 -29.7224 2.00000 7 -29.6585 2.00000 8 -29.6133 2.00000 9 -26.8931 2.00000 10 -20.7052 2.00000 11 -14.7200 2.00000 12 -14.5396 2.00000 13 -13.9614 2.00000 14 -12.9928 2.00000 15 -12.6126 2.00000 16 -12.1621 2.00000 17 -12.0703 2.00000 18 -12.0131 2.00000 19 -11.9702 2.00000 20 -11.8697 2.00000 21 -11.8221 2.00000 22 -10.9347 2.00000 23 -10.7567 2.00000 24 -10.6491 2.00000 25 -10.6321 2.00000 26 -10.6010 2.00000 27 -10.5806 2.00000 28 -10.4849 2.00000 29 -10.1863 2.00000 30 -9.9766 2.00000 31 -9.8946 2.00000 32 -9.8621 2.00000 33 -9.5919 2.00000 34 -9.5607 2.00000 35 -8.7562 2.00000 36 -8.5776 2.00000 37 -8.5519 2.00000 38 -6.6177 1.99983 39 -5.2267 -0.00000 40 -2.4109 -0.00000 41 -0.3674 0.00000 42 0.2202 0.00000 43 1.0042 0.00000 44 1.1233 0.00000 45 1.5627 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -33.0418 2.00000 2 -30.6274 2.00000 3 -30.3749 2.00000 4 -30.3282 2.00000 5 -29.7584 2.00000 6 -29.7224 2.00000 7 -29.6583 2.00000 8 -29.6132 2.00000 9 -26.8931 2.00000 10 -20.7052 2.00000 11 -14.7200 2.00000 12 -14.5396 2.00000 13 -13.9613 2.00000 14 -12.9930 2.00000 15 -12.6126 2.00000 16 -12.1619 2.00000 17 -12.0702 2.00000 18 -12.0131 2.00000 19 -11.9701 2.00000 20 -11.8698 2.00000 21 -11.8225 2.00000 22 -10.9346 2.00000 23 -10.7568 2.00000 24 -10.6491 2.00000 25 -10.6322 2.00000 26 -10.6015 2.00000 27 -10.5807 2.00000 28 -10.4850 2.00000 29 -10.1863 2.00000 30 -9.9772 2.00000 31 -9.8949 2.00000 32 -9.8622 2.00000 33 -9.5918 2.00000 34 -9.5605 2.00000 35 -8.7561 2.00000 36 -8.5774 2.00000 37 -8.5521 2.00000 38 -6.6175 1.99932 39 -5.2263 -0.00000 40 -2.4055 -0.00000 41 -0.3608 0.00000 42 0.2050 0.00000 43 0.9344 0.00000 44 1.1090 0.00000 45 1.4443 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -33.0418 2.00000 2 -30.6277 2.00000 3 -30.3747 2.00000 4 -30.3278 2.00000 5 -29.7583 2.00000 6 -29.7223 2.00000 7 -29.6584 2.00000 8 -29.6135 2.00000 9 -26.8932 2.00000 10 -20.7052 2.00000 11 -14.7195 2.00000 12 -14.5395 2.00000 13 -13.9616 2.00000 14 -12.9933 2.00000 15 -12.6126 2.00000 16 -12.1626 2.00000 17 -12.0714 2.00000 18 -12.0130 2.00000 19 -11.9686 2.00000 20 -11.8692 2.00000 21 -11.8223 2.00000 22 -10.9345 2.00000 23 -10.7602 2.00000 24 -10.6498 2.00000 25 -10.6366 2.00000 26 -10.6013 2.00000 27 -10.5764 2.00000 28 -10.4818 2.00000 29 -10.1861 2.00000 30 -9.9762 2.00000 31 -9.8944 2.00000 32 -9.8630 2.00000 33 -9.5919 2.00000 34 -9.5601 2.00000 35 -8.7549 2.00000 36 -8.5778 2.00000 37 -8.5521 2.00000 38 -6.6185 2.00155 39 -5.2267 -0.00000 40 -2.4118 -0.00000 41 -0.5226 0.00000 42 0.8527 0.00000 43 0.8814 0.00000 44 0.9865 0.00000 45 1.2995 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -33.0406 2.00000 2 -30.6267 2.00000 3 -30.3736 2.00000 4 -30.3269 2.00000 5 -29.7573 2.00000 6 -29.7216 2.00000 7 -29.6573 2.00000 8 -29.6122 2.00000 9 -26.8919 2.00000 10 -20.7050 2.00000 11 -14.7196 2.00000 12 -14.5388 2.00000 13 -13.9609 2.00000 14 -12.9922 2.00000 15 -12.6121 2.00000 16 -12.1612 2.00000 17 -12.0693 2.00000 18 -12.0121 2.00000 19 -11.9693 2.00000 20 -11.8683 2.00000 21 -11.8215 2.00000 22 -10.9337 2.00000 23 -10.7557 2.00000 24 -10.6481 2.00000 25 -10.6313 2.00000 26 -10.6004 2.00000 27 -10.5799 2.00000 28 -10.4839 2.00000 29 -10.1854 2.00000 30 -9.9759 2.00000 31 -9.8938 2.00000 32 -9.8608 2.00000 33 -9.5904 2.00000 34 -9.5592 2.00000 35 -8.7549 2.00000 36 -8.5758 2.00000 37 -8.5506 2.00000 38 -6.6162 1.99646 39 -5.2244 -0.00000 40 -2.4090 -0.00000 41 -0.3145 0.00000 42 0.3006 0.00000 43 1.0888 0.00000 44 1.2247 0.00000 45 1.2899 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 19.846 27.697 0.006 0.000 -0.001 0.011 0.000 -0.001 27.697 38.660 0.008 0.000 -0.001 0.015 0.000 -0.002 0.006 0.008 4.377 -0.000 0.001 8.167 -0.000 0.002 0.000 0.000 -0.000 4.379 -0.000 -0.000 8.171 -0.001 -0.001 -0.001 0.001 -0.000 4.380 0.002 -0.001 8.174 0.011 0.015 8.167 -0.000 0.002 15.250 -0.001 0.003 0.000 0.000 -0.000 8.171 -0.001 -0.001 15.256 -0.002 -0.001 -0.002 0.002 -0.001 8.174 0.003 -0.002 15.262 total augmentation occupancy for first ion, spin component: 1 13.016 -7.008 0.913 0.125 -0.419 -0.430 -0.056 0.192 -7.008 3.974 -0.686 -0.088 0.298 0.306 0.037 -0.130 0.913 -0.686 5.716 -0.132 0.449 -1.837 0.060 -0.210 0.125 -0.088 -0.132 6.162 0.053 0.060 -2.102 -0.019 -0.419 0.298 0.449 0.053 6.151 -0.210 -0.019 -2.104 -0.430 0.306 -1.837 0.060 -0.210 0.614 -0.026 0.094 -0.056 0.037 0.060 -2.102 -0.019 -0.026 0.752 0.008 0.192 -0.130 -0.210 -0.019 -2.104 0.094 0.008 0.752 ------------------------ 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 993.82438 1857.08369 -1253.85526 -317.75651 190.18667 -275.36547 Hartree 2691.85328 3753.01280 772.33677 -266.08690 167.36395 -281.70936 E(xc) -407.55234 -408.43958 -408.25162 -0.04155 0.01020 -0.00297 Local -4733.12608 -6741.94684 -611.38292 580.39300 -359.48363 578.28773 n-local -301.00915 -308.76122 -308.71157 -0.14378 -0.20775 3.84184 augment 144.72954 157.89686 149.53996 0.54484 0.45993 -5.07040 Kinetic 1581.03428 1659.42328 1629.23066 2.77925 1.81672 -19.79584 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.1674506 -11.6523685 -11.0153426 -0.3116368 0.1460927 0.1855175 in kB -16.2900589 -18.6691607 -17.6485322 -0.4992975 0.2340664 0.2972319 external PRESSURE = -17.5359173 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 ----------------------------------------------------------------------------------------------- 0.178E+02 -.516E+02 -.815E+01 -.178E+02 0.501E+02 0.815E+01 0.138E-01 0.155E+01 0.886E-02 0.410E-04 0.987E-04 0.667E-04 0.506E+02 0.236E+02 -.188E+02 -.507E+02 -.221E+02 0.193E+02 0.499E-01 -.149E+01 -.474E+00 -.309E-04 0.647E-04 0.820E-04 0.664E+02 -.327E+02 -.364E+02 -.792E+02 0.327E+02 0.420E+02 0.127E+02 0.201E+00 -.560E+01 0.356E-03 0.370E-04 -.518E-04 0.423E+01 -.224E+03 0.333E+03 0.954E+00 0.248E+03 -.376E+03 -.517E+01 -.247E+02 0.429E+02 0.126E-03 0.115E-03 -.118E-03 -.164E+03 -.224E+03 -.295E+03 0.190E+03 0.249E+03 0.330E+03 -.264E+02 -.248E+02 -.344E+02 0.253E-03 0.456E-04 0.121E-03 0.374E+03 -.122E+03 -.107E+03 -.423E+03 0.120E+03 0.120E+03 0.483E+02 0.183E+01 -.129E+02 -.294E-03 -.322E-04 0.873E-04 0.360E+03 0.665E+02 -.209E+03 -.403E+03 -.599E+02 0.232E+03 0.435E+02 -.670E+01 -.235E+02 -.383E-03 0.175E-04 0.235E-03 -.885E+02 0.261E+03 -.308E+03 0.118E+03 -.292E+03 0.334E+03 -.291E+02 0.316E+02 -.259E+02 0.119E-03 0.761E-04 -.152E-03 -.404E+03 -.118E+03 0.801E+02 0.448E+03 0.118E+03 -.909E+02 -.434E+02 0.173E+00 0.108E+02 0.705E-03 0.194E-04 -.646E-04 0.196E+03 0.179E+03 0.345E+03 -.204E+03 -.199E+03 -.389E+03 0.880E+01 0.206E+02 0.441E+02 0.114E-03 -.141E-04 -.629E-04 -.856E+01 0.119E+03 0.391E+03 -.163E+02 -.118E+03 -.418E+03 0.249E+02 -.128E+01 0.269E+02 0.877E-04 -.235E-05 -.352E-04 -.411E+03 0.124E+03 -.162E+03 0.438E+03 -.127E+03 0.188E+03 -.261E+02 0.207E+01 -.264E+02 -.765E-05 0.221E-03 -.204E-04 ----------------------------------------------------------------------------------------------- -.835E+01 0.957E+00 0.450E+01 0.000E+00 0.568E-13 0.853E-13 0.836E+01 -.949E+00 -.448E+01 0.109E-02 0.647E-03 0.865E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.00061 7.51109 5.43533 0.003809 0.012428 0.013037 2.84588 4.29770 5.39913 -0.018823 -0.046246 0.056253 3.53610 5.87462 5.31335 -0.019771 0.181571 0.033284 3.16446 8.29723 4.06672 0.009959 -0.055101 0.039360 3.83509 8.30110 6.52753 -0.040657 -0.024370 -0.019770 1.46859 7.44335 5.83883 0.049288 0.031793 -0.015883 1.46268 4.52027 6.14073 -0.054051 -0.037720 -0.018385 3.76347 3.30128 6.21795 -0.006283 0.044342 0.028494 4.93254 5.88893 4.95135 -0.056884 -0.041150 -0.008640 2.56623 3.63963 3.98233 -0.016314 0.028773 -0.012409 5.33321 3.36410 3.79594 0.073456 -0.066546 -0.065391 6.33518 3.28824 4.80354 0.076270 -0.027773 -0.029950 ----------------------------------------------------------------------------------- total drift: 0.012417 0.008324 0.016256 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.7157800186 eV energy without entropy= -59.7273764581 energy(sigma->0) = -59.71964550 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.955 0.508 2.089 2 0.625 0.957 0.510 2.093 3 0.976 2.102 0.020 3.097 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 3.749 0.006 5.230 8 1.475 3.750 0.006 5.231 9 1.492 3.639 0.010 5.141 10 1.475 3.749 0.006 5.230 11 1.509 3.541 0.011 5.061 12 1.510 3.537 0.010 5.057 -------------------------------------------------- tot 15.59 37.22 1.11 53.92 total amount of memory used by VASP MPI-rank0 241671. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1623. 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): 177.115 User time (sec): 176.219 System time (sec): 0.896 Elapsed time (sec): 177.482 Maximum memory used (kb): 908520. Average memory used (kb): N/A Minor page faults: 169813 Major page faults: 0 Voluntary context switches: 5276