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 0.323 0.772 0.528- 5 1.58 4 1.58 6 1.58 3 1.82 2 0.331 0.300 0.545- 12 1.58 10 1.58 8 1.58 7 1.59 3 0.432 0.627 0.516- 9 1.43 11 1.45 1 1.82 4 0.321 0.854 0.393- 1 1.58 5 0.377 0.860 0.648- 1 1.58 6 0.179 0.716 0.562- 1 1.58 7 0.254 0.421 0.614- 2 1.59 8 0.304 0.171 0.632- 2 1.58 9 0.559 0.681 0.478- 3 1.43 10 0.274 0.278 0.399- 2 1.58 11 0.383 0.568 0.393- 3 1.45 12 0.487 0.325 0.539- 2 1.58 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.323296990 0.771926580 0.528250140 0.331061560 0.300319900 0.545270600 0.432232710 0.626779030 0.515689710 0.321388770 0.853936010 0.393224340 0.377318230 0.860128800 0.647520290 0.179363100 0.715946050 0.561937560 0.254225130 0.421043000 0.614050820 0.303531610 0.170558370 0.631912970 0.558520260 0.681204840 0.477872000 0.274135630 0.278268120 0.399193470 0.382721540 0.567546720 0.393158560 0.486608160 0.325094380 0.539190300 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) 0.32329699 0.77192658 0.52825014 0.33106156 0.30031990 0.54527060 0.43223271 0.62677903 0.51568971 0.32138877 0.85393601 0.39322434 0.37731823 0.86012880 0.64752029 0.17936310 0.71594605 0.56193756 0.25422513 0.42104300 0.61405082 0.30353161 0.17055837 0.63191297 0.55852026 0.68120484 0.47787200 0.27413563 0.27826812 0.39919347 0.38272154 0.56754672 0.39315856 0.48660816 0.32509438 0.53919030 position of ions in cartesian coordinates (Angst): 3.23296990 7.71926580 5.28250140 3.31061560 3.00319900 5.45270600 4.32232710 6.26779030 5.15689710 3.21388770 8.53936010 3.93224340 3.77318230 8.60128800 6.47520290 1.79363100 7.15946050 5.61937560 2.54225130 4.21043000 6.14050820 3.03531610 1.70558370 6.31912970 5.58520260 6.81204840 4.77872000 2.74135630 2.78268120 3.99193470 3.82721540 5.67546720 3.93158560 4.86608160 3.25094380 5.39190300 -------------------------------------------------------------------------------------------------------- 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 241668. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1620. 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 2280 Maximum index for augmentation-charges 4063 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.7974303E+03 (-0.2597139E+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 = 1852.07269835 -Hartree energ DENC = -7344.99990209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.58451692 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00583751 eigenvalues EBANDS = -458.03501067 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 797.43033365 eV energy without entropy = 797.43617116 energy(sigma->0) = 797.43227948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.6955849E+03 (-0.6786922E+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 = 1852.07269835 -Hartree energ DENC = -7344.99990209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.58451692 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00211504 eigenvalues EBANDS = -1153.62789449 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 101.84540238 eV energy without entropy = 101.84328734 energy(sigma->0) = 101.84469737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 827 total energy-change (2. order) :-0.1653464E+03 (-0.1649976E+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 = 1852.07269835 -Hartree energ DENC = -7344.99990209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.58451692 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01161391 eigenvalues EBANDS = -1318.98384282 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.50104709 eV energy without entropy = -63.51266100 energy(sigma->0) = -63.50491839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4639941E+01 (-0.4624239E+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 = 1852.07269835 -Hartree energ DENC = -7344.99990209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.58451692 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01162125 eigenvalues EBANDS = -1323.62379109 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.14098801 eV energy without entropy = -68.15260926 energy(sigma->0) = -68.14486176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.5884899E-01 (-0.5868997E-01) number of electron 75.9999996 magnetization augmentation part 12.0583275 magnetization Broyden mixing: rms(total) = 0.19811E+01 rms(broyden)= 0.19766E+01 rms(prec ) = 0.22665E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1852.07269835 -Hartree energ DENC = -7344.99990209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.58451692 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1323.68261523 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.19983700 eV energy without entropy = -68.21143340 energy(sigma->0) = -68.20370247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 838 total energy-change (2. order) : 0.4570604E+01 (-0.1879927E+01) number of electron 75.9999995 magnetization augmentation part 11.2302216 magnetization Broyden mixing: rms(total) = 0.10939E+01 rms(broyden)= 0.10932E+01 rms(prec ) = 0.11438E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2743 1.2743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1852.07269835 -Hartree energ DENC = -7444.33390599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.18363610 PAW double counting = 6578.78576346 -6593.51608839 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1223.56543709 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.62923338 eV energy without entropy = -63.64082978 energy(sigma->0) = -63.63309885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 971 total energy-change (2. order) : 0.1470651E+00 (-0.9130857E-01) number of electron 75.9999996 magnetization augmentation part 11.1999141 magnetization Broyden mixing: rms(total) = 0.39778E+00 rms(broyden)= 0.39775E+00 rms(prec ) = 0.43048E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3385 1.0621 1.6149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1852.07269835 -Hartree energ DENC = -7456.36991736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05001895 PAW double counting = 8091.40924943 -8104.78055845 entropy T*S EENTRO = 0.01159649 eigenvalues EBANDS = -1213.60775943 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48216824 eV energy without entropy = -63.49376473 energy(sigma->0) = -63.48603374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 875 total energy-change (2. order) : 0.1505447E-02 (-0.8912388E-02) number of electron 75.9999997 magnetization augmentation part 11.2034792 magnetization Broyden mixing: rms(total) = 0.13556E+00 rms(broyden)= 0.13555E+00 rms(prec ) = 0.15130E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5158 2.3732 1.0871 1.0871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1852.07269835 -Hartree energ DENC = -7462.88229669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.49086187 PAW double counting = 8889.10330763 -8901.68418095 entropy T*S EENTRO = 0.01159646 eigenvalues EBANDS = -1208.32515324 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48066279 eV energy without entropy = -63.49225926 energy(sigma->0) = -63.48452828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.1070685E-01 (-0.1746694E-02) number of electron 75.9999997 magnetization augmentation part 11.1981535 magnetization Broyden mixing: rms(total) = 0.31777E-01 rms(broyden)= 0.31765E-01 rms(prec ) = 0.37806E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5315 2.4360 1.6666 1.0116 1.0116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1852.07269835 -Hartree energ DENC = -7468.43083675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.83882128 PAW double counting = 9301.88456438 -9314.08216519 entropy T*S EENTRO = 0.01159647 eigenvalues EBANDS = -1203.51855196 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49136965 eV energy without entropy = -63.50296611 energy(sigma->0) = -63.49523513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.2168771E-02 (-0.4189276E-03) number of electron 75.9999997 magnetization augmentation part 11.1966197 magnetization Broyden mixing: rms(total) = 0.15177E-01 rms(broyden)= 0.15166E-01 rms(prec ) = 0.19219E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4406 2.4796 1.8344 0.9686 0.9686 0.9517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1852.07269835 -Hartree energ DENC = -7469.84896215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.88662955 PAW double counting = 9268.82049252 -9280.99244521 entropy T*S EENTRO = 0.01159648 eigenvalues EBANDS = -1202.17605173 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49353842 eV energy without entropy = -63.50513489 energy(sigma->0) = -63.49740391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.9639385E-03 (-0.4985383E-04) number of electron 75.9999997 magnetization augmentation part 11.1972778 magnetization Broyden mixing: rms(total) = 0.72156E-02 rms(broyden)= 0.72131E-02 rms(prec ) = 0.11032E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4723 2.5465 2.1233 1.1668 1.1668 1.0231 0.8075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1852.07269835 -Hartree energ DENC = -7470.18845332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.89030773 PAW double counting = 9251.82449774 -9263.99009093 entropy T*S EENTRO = 0.01159647 eigenvalues EBANDS = -1201.84756219 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49450236 eV energy without entropy = -63.50609883 energy(sigma->0) = -63.49836785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1444620E-02 (-0.3370054E-04) number of electron 75.9999997 magnetization augmentation part 11.1978573 magnetization Broyden mixing: rms(total) = 0.33598E-02 rms(broyden)= 0.33569E-02 rms(prec ) = 0.63235E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5056 2.7656 2.4205 1.4992 0.9889 0.9889 0.9378 0.9378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1852.07269835 -Hartree energ DENC = -7470.72466806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.89561630 PAW double counting = 9228.77778512 -9240.94381380 entropy T*S EENTRO = 0.01159647 eigenvalues EBANDS = -1201.31766513 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49594698 eV energy without entropy = -63.50754345 energy(sigma->0) = -63.49981247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 843 total energy-change (2. order) :-0.8878556E-03 (-0.1336939E-04) number of electron 75.9999997 magnetization augmentation part 11.1974098 magnetization Broyden mixing: rms(total) = 0.30456E-02 rms(broyden)= 0.30448E-02 rms(prec ) = 0.44704E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5451 2.8528 2.3849 2.0250 1.1207 1.1207 1.0516 0.9025 0.9025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1852.07269835 -Hartree energ DENC = -7471.17406315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90341505 PAW double counting = 9223.02033283 -9235.18922595 entropy T*S EENTRO = 0.01159647 eigenvalues EBANDS = -1200.87409222 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49683483 eV energy without entropy = -63.50843130 energy(sigma->0) = -63.50070032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 820 total energy-change (2. order) :-0.6653107E-03 (-0.7812626E-05) number of electron 75.9999997 magnetization augmentation part 11.1968178 magnetization Broyden mixing: rms(total) = 0.12430E-02 rms(broyden)= 0.12423E-02 rms(prec ) = 0.23758E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5886 3.2796 2.5270 2.2155 1.3853 0.8915 1.0365 1.0365 0.9626 0.9626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1852.07269835 -Hartree energ DENC = -7471.51864874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90857380 PAW double counting = 9230.20436467 -9242.37311943 entropy T*S EENTRO = 0.01159647 eigenvalues EBANDS = -1200.53546905 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49750014 eV energy without entropy = -63.50909662 energy(sigma->0) = -63.50136563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 699 total energy-change (2. order) :-0.2844719E-03 (-0.2432253E-05) number of electron 75.9999997 magnetization augmentation part 11.1971157 magnetization Broyden mixing: rms(total) = 0.55611E-03 rms(broyden)= 0.55536E-03 rms(prec ) = 0.13010E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6983 4.2628 2.6846 2.2327 1.7306 1.0712 1.0712 1.0987 0.9595 0.9359 0.9359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1852.07269835 -Hartree energ DENC = -7471.65967441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90673214 PAW double counting = 9231.33206923 -9243.49838550 entropy T*S EENTRO = 0.01159647 eigenvalues EBANDS = -1200.39532469 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49778461 eV energy without entropy = -63.50938109 energy(sigma->0) = -63.50165010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 607 total energy-change (2. order) :-0.1991038E-03 (-0.1565825E-05) number of electron 75.9999997 magnetization augmentation part 11.1972048 magnetization Broyden mixing: rms(total) = 0.41520E-03 rms(broyden)= 0.41481E-03 rms(prec ) = 0.78027E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8002 5.1763 2.7658 2.4529 1.8390 1.2847 1.2847 1.0767 1.0767 0.9507 0.9507 0.9443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1852.07269835 -Hartree energ DENC = -7471.78549995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90686521 PAW double counting = 9231.85606687 -9244.02230050 entropy T*S EENTRO = 0.01159647 eigenvalues EBANDS = -1200.26991395 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49798372 eV energy without entropy = -63.50958019 energy(sigma->0) = -63.50184921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.1244097E-03 (-0.7116702E-06) number of electron 75.9999997 magnetization augmentation part 11.1971142 magnetization Broyden mixing: rms(total) = 0.25349E-03 rms(broyden)= 0.25339E-03 rms(prec ) = 0.42931E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8900 6.1182 2.9807 2.5315 2.1410 1.6958 1.1035 1.1035 1.1933 0.9307 0.9307 0.9429 1.0083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1852.07269835 -Hartree energ DENC = -7471.85406705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90824535 PAW double counting = 9232.00257710 -9244.16939478 entropy T*S EENTRO = 0.01159647 eigenvalues EBANDS = -1200.20226736 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49810813 eV energy without entropy = -63.50970460 energy(sigma->0) = -63.50197362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 646 total energy-change (2. order) :-0.5711937E-04 (-0.3053906E-06) number of electron 75.9999997 magnetization augmentation part 11.1971248 magnetization Broyden mixing: rms(total) = 0.11309E-03 rms(broyden)= 0.11303E-03 rms(prec ) = 0.21366E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9359 6.5903 3.2460 2.6307 2.4015 1.6267 1.3388 1.3388 1.0837 1.0837 0.9402 0.9402 0.9729 0.9729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1852.07269835 -Hartree energ DENC = -7471.87023266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90802522 PAW double counting = 9231.32257520 -9243.48935480 entropy T*S EENTRO = 0.01159647 eigenvalues EBANDS = -1200.18597682 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49816525 eV energy without entropy = -63.50976172 energy(sigma->0) = -63.50203074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 614 total energy-change (2. order) :-0.2958764E-04 (-0.1735774E-06) number of electron 75.9999997 magnetization augmentation part 11.1971653 magnetization Broyden mixing: rms(total) = 0.12322E-03 rms(broyden)= 0.12317E-03 rms(prec ) = 0.15667E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9714 7.1422 3.7956 2.7148 2.3770 1.9560 1.5260 1.1037 1.1037 1.1541 0.9337 0.9337 1.0197 0.9668 0.8724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1852.07269835 -Hartree energ DENC = -7471.86982202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90760831 PAW double counting = 9231.05288949 -9243.21942546 entropy T*S EENTRO = 0.01159647 eigenvalues EBANDS = -1200.18624377 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49819483 eV energy without entropy = -63.50979131 energy(sigma->0) = -63.50206033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 566 total energy-change (2. order) :-0.7333771E-05 (-0.4485035E-07) number of electron 75.9999997 magnetization augmentation part 11.1971653 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1852.07269835 -Hartree energ DENC = -7471.87466269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90775555 PAW double counting = 9231.19458964 -9243.36116021 entropy T*S EENTRO = 0.01159647 eigenvalues EBANDS = -1200.18152306 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49820217 eV energy without entropy = -63.50979864 energy(sigma->0) = -63.50206766 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -96.0328 2 -95.8083 3 -76.7722 4 -86.0439 5 -86.0741 6 -86.0262 7 -85.6849 8 -85.6524 9 -86.3032 10 -85.6522 11 -86.2988 12 -85.7162 E-fermi : -6.2395 XC(G=0): -2.1696 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.6242 2.00000 2 -30.6744 2.00000 3 -30.5486 2.00000 4 -30.0454 2.00000 5 -30.0102 2.00000 6 -29.7903 2.00000 7 -29.7036 2.00000 8 -29.6344 2.00000 9 -29.6170 2.00000 10 -20.0015 2.00000 11 -14.5162 2.00000 12 -14.0173 2.00000 13 -13.8422 2.00000 14 -13.0237 2.00000 15 -12.4702 2.00000 16 -12.3124 2.00000 17 -12.1838 2.00000 18 -12.1484 2.00000 19 -12.1105 2.00000 20 -11.7714 2.00000 21 -10.9771 2.00000 22 -10.9275 2.00000 23 -10.9022 2.00000 24 -10.6870 2.00000 25 -10.6254 2.00000 26 -10.5133 2.00000 27 -10.4967 2.00000 28 -10.4426 2.00000 29 -10.4209 2.00000 30 -10.2826 2.00000 31 -9.9011 2.00000 32 -9.7853 2.00000 33 -9.6417 2.00000 34 -9.5706 2.00000 35 -9.5258 2.00000 36 -9.5078 2.00000 37 -9.3952 2.00000 38 -6.4063 1.99656 39 -1.7660 -0.00000 40 -1.3893 -0.00000 41 -0.7550 0.00000 42 0.3141 0.00000 43 1.1867 0.00000 44 1.3518 0.00000 45 1.4362 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.6251 2.00000 2 -30.6757 2.00000 3 -30.5498 2.00000 4 -30.0470 2.00000 5 -30.0116 2.00000 6 -29.7918 2.00000 7 -29.7050 2.00000 8 -29.6356 2.00000 9 -29.6184 2.00000 10 -20.0018 2.00000 11 -14.5170 2.00000 12 -14.0181 2.00000 13 -13.8431 2.00000 14 -13.0248 2.00000 15 -12.4712 2.00000 16 -12.3134 2.00000 17 -12.1848 2.00000 18 -12.1493 2.00000 19 -12.1116 2.00000 20 -11.7725 2.00000 21 -10.9782 2.00000 22 -10.9290 2.00000 23 -10.9032 2.00000 24 -10.6881 2.00000 25 -10.6266 2.00000 26 -10.5145 2.00000 27 -10.4981 2.00000 28 -10.4438 2.00000 29 -10.4222 2.00000 30 -10.2840 2.00000 31 -9.9027 2.00000 32 -9.7870 2.00000 33 -9.6431 2.00000 34 -9.5721 2.00000 35 -9.5276 2.00000 36 -9.5092 2.00000 37 -9.3969 2.00000 38 -6.4076 1.99942 39 -1.7691 -0.00000 40 -1.4045 -0.00000 41 -0.6966 0.00000 42 0.3398 0.00000 43 0.7471 0.00000 44 1.4680 0.00000 45 1.6000 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -31.6251 2.00000 2 -30.6758 2.00000 3 -30.5502 2.00000 4 -30.0465 2.00000 5 -30.0113 2.00000 6 -29.7924 2.00000 7 -29.7048 2.00000 8 -29.6357 2.00000 9 -29.6181 2.00000 10 -20.0018 2.00000 11 -14.5169 2.00000 12 -14.0176 2.00000 13 -13.8436 2.00000 14 -13.0248 2.00000 15 -12.4859 2.00000 16 -12.3119 2.00000 17 -12.1536 2.00000 18 -12.1465 2.00000 19 -12.1120 2.00000 20 -11.7958 2.00000 21 -10.9540 2.00000 22 -10.9408 2.00000 23 -10.8992 2.00000 24 -10.6884 2.00000 25 -10.6189 2.00000 26 -10.5258 2.00000 27 -10.5020 2.00000 28 -10.4859 2.00000 29 -10.3978 2.00000 30 -10.2819 2.00000 31 -9.9033 2.00000 32 -9.7831 2.00000 33 -9.6267 2.00000 34 -9.5721 2.00000 35 -9.5278 2.00000 36 -9.5175 2.00000 37 -9.3986 2.00000 38 -6.4087 2.00178 39 -1.7711 -0.00000 40 -1.3967 -0.00000 41 -0.4343 0.00000 42 -0.2526 0.00000 43 1.3730 0.00000 44 1.5957 0.00000 45 1.6319 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -31.6252 2.00000 2 -30.6759 2.00000 3 -30.5499 2.00000 4 -30.0470 2.00000 5 -30.0112 2.00000 6 -29.7918 2.00000 7 -29.7051 2.00000 8 -29.6354 2.00000 9 -29.6183 2.00000 10 -20.0019 2.00000 11 -14.5169 2.00000 12 -14.0179 2.00000 13 -13.8428 2.00000 14 -13.0247 2.00000 15 -12.4712 2.00000 16 -12.3135 2.00000 17 -12.1848 2.00000 18 -12.1492 2.00000 19 -12.1115 2.00000 20 -11.7722 2.00000 21 -10.9783 2.00000 22 -10.9289 2.00000 23 -10.9034 2.00000 24 -10.6883 2.00000 25 -10.6266 2.00000 26 -10.5146 2.00000 27 -10.4981 2.00000 28 -10.4441 2.00000 29 -10.4224 2.00000 30 -10.2840 2.00000 31 -9.9028 2.00000 32 -9.7869 2.00000 33 -9.6434 2.00000 34 -9.5721 2.00000 35 -9.5278 2.00000 36 -9.5090 2.00000 37 -9.3970 2.00000 38 -6.4079 2.00012 39 -1.7720 -0.00000 40 -1.3920 -0.00000 41 -0.7002 0.00000 42 0.3383 0.00000 43 0.7610 0.00000 44 1.4351 0.00000 45 1.5588 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -31.6251 2.00000 2 -30.6756 2.00000 3 -30.5500 2.00000 4 -30.0464 2.00000 5 -30.0114 2.00000 6 -29.7923 2.00000 7 -29.7050 2.00000 8 -29.6356 2.00000 9 -29.6180 2.00000 10 -20.0018 2.00000 11 -14.5170 2.00000 12 -14.0173 2.00000 13 -13.8436 2.00000 14 -13.0245 2.00000 15 -12.4857 2.00000 16 -12.3119 2.00000 17 -12.1537 2.00000 18 -12.1464 2.00000 19 -12.1121 2.00000 20 -11.7959 2.00000 21 -10.9540 2.00000 22 -10.9408 2.00000 23 -10.8990 2.00000 24 -10.6881 2.00000 25 -10.6186 2.00000 26 -10.5259 2.00000 27 -10.5014 2.00000 28 -10.4859 2.00000 29 -10.3974 2.00000 30 -10.2820 2.00000 31 -9.9032 2.00000 32 -9.7827 2.00000 33 -9.6266 2.00000 34 -9.5720 2.00000 35 -9.5285 2.00000 36 -9.5173 2.00000 37 -9.3988 2.00000 38 -6.4085 2.00141 39 -1.7721 -0.00000 40 -1.4068 -0.00000 41 -0.3907 0.00000 42 -0.1834 0.00000 43 1.0676 0.00000 44 1.1038 0.00000 45 1.6594 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -31.6251 2.00000 2 -30.6759 2.00000 3 -30.5501 2.00000 4 -30.0462 2.00000 5 -30.0113 2.00000 6 -29.7924 2.00000 7 -29.7049 2.00000 8 -29.6355 2.00000 9 -29.6180 2.00000 10 -20.0019 2.00000 11 -14.5170 2.00000 12 -14.0174 2.00000 13 -13.8436 2.00000 14 -13.0245 2.00000 15 -12.4856 2.00000 16 -12.3119 2.00000 17 -12.1537 2.00000 18 -12.1466 2.00000 19 -12.1121 2.00000 20 -11.7956 2.00000 21 -10.9543 2.00000 22 -10.9410 2.00000 23 -10.8990 2.00000 24 -10.6877 2.00000 25 -10.6186 2.00000 26 -10.5260 2.00000 27 -10.5014 2.00000 28 -10.4863 2.00000 29 -10.3977 2.00000 30 -10.2818 2.00000 31 -9.9033 2.00000 32 -9.7827 2.00000 33 -9.6266 2.00000 34 -9.5720 2.00000 35 -9.5286 2.00000 36 -9.5172 2.00000 37 -9.3988 2.00000 38 -6.4089 2.00221 39 -1.7730 -0.00000 40 -1.3965 -0.00000 41 -0.3852 0.00000 42 -0.1950 0.00000 43 1.0606 0.00000 44 1.1109 0.00000 45 1.7027 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -31.6251 2.00000 2 -30.6759 2.00000 3 -30.5500 2.00000 4 -30.0468 2.00000 5 -30.0113 2.00000 6 -29.7918 2.00000 7 -29.7049 2.00000 8 -29.6353 2.00000 9 -29.6183 2.00000 10 -20.0017 2.00000 11 -14.5170 2.00000 12 -14.0179 2.00000 13 -13.8429 2.00000 14 -13.0246 2.00000 15 -12.4712 2.00000 16 -12.3135 2.00000 17 -12.1848 2.00000 18 -12.1493 2.00000 19 -12.1113 2.00000 20 -11.7722 2.00000 21 -10.9781 2.00000 22 -10.9288 2.00000 23 -10.9032 2.00000 24 -10.6882 2.00000 25 -10.6264 2.00000 26 -10.5145 2.00000 27 -10.4981 2.00000 28 -10.4443 2.00000 29 -10.4222 2.00000 30 -10.2840 2.00000 31 -9.9027 2.00000 32 -9.7873 2.00000 33 -9.6431 2.00000 34 -9.5721 2.00000 35 -9.5274 2.00000 36 -9.5091 2.00000 37 -9.3966 2.00000 38 -6.4076 1.99929 39 -1.7717 -0.00000 40 -1.4026 -0.00000 41 -0.6477 0.00000 42 0.3645 0.00000 43 0.9045 0.00000 44 0.9529 0.00000 45 1.3818 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -31.6241 2.00000 2 -30.6747 2.00000 3 -30.5489 2.00000 4 -30.0454 2.00000 5 -30.0102 2.00000 6 -29.7914 2.00000 7 -29.7038 2.00000 8 -29.6345 2.00000 9 -29.6171 2.00000 10 -20.0014 2.00000 11 -14.5165 2.00000 12 -14.0168 2.00000 13 -13.8431 2.00000 14 -13.0239 2.00000 15 -12.4851 2.00000 16 -12.3113 2.00000 17 -12.1529 2.00000 18 -12.1459 2.00000 19 -12.1113 2.00000 20 -11.7946 2.00000 21 -10.9531 2.00000 22 -10.9398 2.00000 23 -10.8979 2.00000 24 -10.6871 2.00000 25 -10.6178 2.00000 26 -10.5251 2.00000 27 -10.5003 2.00000 28 -10.4849 2.00000 29 -10.3963 2.00000 30 -10.2807 2.00000 31 -9.9022 2.00000 32 -9.7816 2.00000 33 -9.6255 2.00000 34 -9.5707 2.00000 35 -9.5272 2.00000 36 -9.5160 2.00000 37 -9.3973 2.00000 38 -6.4075 1.99921 39 -1.7711 -0.00000 40 -1.4035 -0.00000 41 -0.3468 0.00000 42 -0.1331 0.00000 43 1.2109 0.00000 44 1.2163 0.00000 45 1.2859 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.887 27.756 0.004 0.001 -0.004 0.008 0.002 -0.007 27.756 38.742 0.006 0.002 -0.005 0.012 0.003 -0.010 0.004 0.006 4.385 -0.000 0.002 8.182 -0.001 0.004 0.001 0.002 -0.000 4.387 0.000 -0.001 8.187 0.001 -0.004 -0.005 0.002 0.000 4.385 0.004 0.001 8.184 0.008 0.012 8.182 -0.001 0.004 15.278 -0.001 0.007 0.002 0.003 -0.001 8.187 0.001 -0.001 15.286 0.002 -0.007 -0.010 0.004 0.001 8.184 0.007 0.002 15.281 total augmentation occupancy for first ion, spin component: 1 12.856 -7.002 1.136 0.286 -0.937 -0.461 -0.107 0.376 -7.002 4.070 -0.793 -0.195 0.657 0.299 0.066 -0.242 1.136 -0.793 5.410 -0.210 0.840 -1.762 0.091 -0.378 0.286 -0.195 -0.210 6.449 0.176 0.092 -2.226 -0.078 -0.937 0.657 0.840 0.176 5.728 -0.379 -0.078 -1.905 -0.461 0.299 -1.762 0.092 -0.379 0.607 -0.036 0.160 -0.107 0.066 0.091 -2.226 -0.078 -0.036 0.803 0.031 0.376 -0.242 -0.378 -0.078 -1.905 0.160 0.031 0.669 ------------------------ 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 -467.30849 3363.79488 -1044.41842 200.75164 29.53084 -150.02145 Hartree 1444.95366 5082.87274 944.05515 92.71599 -13.08672 -137.56425 E(xc) -408.62401 -408.91739 -408.75667 0.35404 0.15132 0.02689 Local -2054.57885 -9556.22926 -982.44500 -267.87156 -2.12172 288.68116 n-local -303.18868 -308.97629 -304.45307 2.69288 3.07474 -0.57182 augment 149.76768 153.91924 150.07303 -3.24814 -1.62046 -0.09828 Kinetic 1608.29806 1643.10356 1615.02500 -24.75480 -16.00930 -0.35257 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.6019996 -10.3538914 -10.8413525 0.6400600 -0.0812940 0.0996723 in kB -16.9862834 -16.5887702 -17.3697692 1.0254897 -0.1302473 0.1596927 external PRESSURE = -16.9816076 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 ----------------------------------------------------------------------------------------------- 0.236E+02 -.375E+02 -.231E+02 -.228E+02 0.367E+02 0.228E+02 -.858E+00 0.818E+00 0.217E+00 0.242E-03 -.521E-04 0.553E-04 0.128E+02 0.496E+02 -.214E+02 -.129E+02 -.503E+02 0.215E+02 -.199E+00 0.664E+00 -.281E-01 0.163E-03 -.688E-04 -.255E-03 -.610E+02 0.392E+02 -.190E+03 0.571E+02 -.582E+02 0.223E+03 0.393E+01 0.192E+02 -.329E+02 -.372E-04 0.155E-03 0.250E-03 0.595E+02 -.216E+03 0.341E+03 -.602E+02 0.242E+03 -.385E+03 0.597E+00 -.260E+02 0.436E+02 0.113E-03 0.212E-05 0.373E-03 -.104E+03 -.169E+03 -.329E+03 0.121E+03 0.198E+03 0.367E+03 -.172E+02 -.288E+02 -.385E+02 0.139E-05 -.307E-03 -.359E-03 0.408E+03 0.330E+01 -.108E+03 -.455E+03 -.215E+02 0.119E+03 0.464E+02 0.183E+02 -.109E+02 0.570E-03 0.220E-03 -.150E-03 0.251E+03 -.715E+02 -.260E+03 -.275E+03 0.109E+03 0.281E+03 0.244E+02 -.374E+02 -.217E+02 0.228E-03 -.232E-03 -.429E-03 0.880E+02 0.202E+03 -.245E+03 -.966E+02 -.242E+03 0.272E+03 0.860E+01 0.406E+02 -.276E+02 0.119E-03 0.862E-04 -.251E-03 -.510E+03 -.118E+03 0.672E+02 0.551E+03 0.131E+03 -.781E+02 -.411E+02 -.131E+02 0.109E+02 0.432E-03 0.146E-03 0.471E-04 0.175E+03 0.117E+03 0.359E+03 -.193E+03 -.124E+03 -.405E+03 0.181E+02 0.682E+01 0.465E+02 0.121E-03 -.676E-04 -.310E-05 0.518E+02 0.129E+03 0.433E+03 -.635E+02 -.148E+03 -.468E+03 0.117E+02 0.192E+02 0.352E+02 -.682E-04 -.814E-04 -.742E-05 -.400E+03 0.812E+02 -.314E+02 0.450E+03 -.730E+02 0.294E+02 -.503E+02 -.816E+01 0.207E+01 -.317E-04 0.124E-04 -.137E-03 ----------------------------------------------------------------------------------------------- -.402E+01 0.808E+01 -.678E+01 0.227E-12 -.568E-13 0.284E-13 0.402E+01 -.808E+01 0.679E+01 0.185E-02 -.186E-03 -.867E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.23297 7.71927 5.28250 -0.070217 -0.020899 -0.028789 3.31062 3.00320 5.45271 -0.319124 -0.018270 0.043643 4.32233 6.26779 5.15690 0.027918 0.070212 0.022485 3.21389 8.53936 3.93224 -0.021960 0.070089 0.011636 3.77318 8.60129 6.47520 0.055508 -0.012004 0.013890 1.79363 7.15946 5.61938 0.059476 0.048252 -0.036041 2.54225 4.21043 6.14051 0.115360 -0.134457 -0.045226 3.03532 1.70558 6.31913 -0.000602 -0.066049 -0.025891 5.58520 6.81205 4.77872 -0.009772 0.044197 -0.008653 2.74136 2.78268 3.99193 0.027416 -0.011106 0.044143 3.82722 5.67547 3.93159 0.024541 -0.007476 -0.021921 4.86608 3.25094 5.39190 0.111456 0.037510 0.030724 ----------------------------------------------------------------------------------- total drift: 0.007079 0.000216 0.006257 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.4982021677 eV energy without entropy= -63.5097986415 energy(sigma->0) = -63.50206766 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.638 0.945 0.491 2.073 2 0.613 0.957 0.558 2.128 3 1.063 1.835 0.038 2.936 4 1.476 3.746 0.006 5.228 5 1.476 3.746 0.006 5.229 6 1.476 3.746 0.006 5.228 7 1.474 3.750 0.006 5.231 8 1.474 3.752 0.006 5.232 9 1.494 3.643 0.011 5.148 10 1.475 3.750 0.006 5.231 11 1.494 3.643 0.010 5.147 12 1.475 3.752 0.006 5.233 -------------------------------------------------- tot 15.63 37.26 1.15 54.04 total amount of memory used by VASP MPI-rank0 241668. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1620. 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): 175.551 User time (sec): 174.679 System time (sec): 0.872 Elapsed time (sec): 175.973 Maximum memory used (kb): 913188. Average memory used (kb): N/A Minor page faults: 158442 Major page faults: 0 Voluntary context switches: 4534