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 0.304 0.746 0.539- 6 1.59 5 1.59 4 1.59 3 1.73 2 0.294 0.428 0.538- 8 1.59 7 1.59 10 1.59 3 1.73 3 0.367 0.585 0.530- 9 1.44 2 1.73 1 1.73 4 0.320 0.825 0.402- 1 1.59 5 0.382 0.827 0.651- 1 1.59 6 0.150 0.736 0.574- 1 1.59 7 0.157 0.464 0.610- 2 1.59 8 0.370 0.321 0.627- 2 1.59 9 0.508 0.596 0.508- 3 1.44 10 0.256 0.362 0.398- 2 1.59 11 0.499 0.354 0.396- 12 1.43 12 0.617 0.329 0.473- 11 1.43 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.303891030 0.745987690 0.539176800 0.293735860 0.427918800 0.538122780 0.366846720 0.584616140 0.529778150 0.319989290 0.825336100 0.402413660 0.381926260 0.827215200 0.650881180 0.149542170 0.736364070 0.574303330 0.157000500 0.464198740 0.609857020 0.370229550 0.320851690 0.626593600 0.508494080 0.595849000 0.508100830 0.255886960 0.361603890 0.398380070 0.499463590 0.353578750 0.396482090 0.617397730 0.329231730 0.473181230 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) 0.30389103 0.74598769 0.53917680 0.29373586 0.42791880 0.53812278 0.36684672 0.58461614 0.52977815 0.31998929 0.82533610 0.40241366 0.38192626 0.82721520 0.65088118 0.14954217 0.73636407 0.57430333 0.15700050 0.46419874 0.60985702 0.37022955 0.32085169 0.62659360 0.50849408 0.59584900 0.50810083 0.25588696 0.36160389 0.39838007 0.49946359 0.35357875 0.39648209 0.61739773 0.32923173 0.47318123 position of ions in cartesian coordinates (Angst): 3.03891030 7.45987690 5.39176800 2.93735860 4.27918800 5.38122780 3.66846720 5.84616140 5.29778150 3.19989290 8.25336100 4.02413660 3.81926260 8.27215200 6.50881180 1.49542170 7.36364070 5.74303330 1.57000500 4.64198740 6.09857020 3.70229550 3.20851690 6.26593600 5.08494080 5.95849000 5.08100830 2.55886960 3.61603890 3.98380070 4.99463590 3.53578750 3.96482090 6.17397730 3.29231730 4.73181230 -------------------------------------------------------------------------------------------------------- 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 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. 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 2282 Maximum index for augmentation-charges 4058 (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) : 0.8042110E+03 (-0.2579246E+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 = 1773.69347311 -Hartree energ DENC = -7276.05521912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54054373 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00327520 eigenvalues EBANDS = -441.77836394 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 804.21102723 eV energy without entropy = 804.21430243 energy(sigma->0) = 804.21211897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1160 total energy-change (2. order) :-0.6979132E+03 (-0.6805447E+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 = 1773.69347311 -Hartree energ DENC = -7276.05521912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54054373 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00830891 eigenvalues EBANDS = -1139.70311049 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 106.29786479 eV energy without entropy = 106.28955588 energy(sigma->0) = 106.29509516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.1662402E+03 (-0.1658297E+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 = 1773.69347311 -Hartree energ DENC = -7276.05521912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54054373 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00144948 eigenvalues EBANDS = -1305.93647301 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.94235716 eV energy without entropy = -59.94380663 energy(sigma->0) = -59.94284031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.4946371E+01 (-0.4933098E+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 = 1773.69347311 -Hartree energ DENC = -7276.05521912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54054373 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01308734 eigenvalues EBANDS = -1310.89448210 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.88872838 eV energy without entropy = -64.90181572 energy(sigma->0) = -64.89309083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.5625469E-01 (-0.5616704E-01) number of electron 75.9999980 magnetization augmentation part 11.8821541 magnetization Broyden mixing: rms(total) = 0.20521E+01 rms(broyden)= 0.20426E+01 rms(prec ) = 0.23409E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1773.69347311 -Hartree energ DENC = -7276.05521912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54054373 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01309745 eigenvalues EBANDS = -1310.95074689 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.94498306 eV energy without entropy = -64.95808052 energy(sigma->0) = -64.94934888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) : 0.5145412E+01 (-0.1774480E+01) number of electron 75.9999980 magnetization augmentation part 11.1992956 magnetization Broyden mixing: rms(total) = 0.10785E+01 rms(broyden)= 0.10777E+01 rms(prec ) = 0.11398E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3521 1.3521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1773.69347311 -Hartree energ DENC = -7362.40498494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.38294858 PAW double counting = 6506.92376904 -6521.02327988 entropy T*S EENTRO = 0.01159674 eigenvalues EBANDS = -1223.11559753 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.79957108 eV energy without entropy = -59.81116782 energy(sigma->0) = -59.80343666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.2621570E+00 (-0.1217268E+00) number of electron 75.9999979 magnetization augmentation part 11.1524736 magnetization Broyden mixing: rms(total) = 0.42067E+00 rms(broyden)= 0.42060E+00 rms(prec ) = 0.45483E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4228 1.0988 1.7468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1773.69347311 -Hartree energ DENC = -7376.88615824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.44006183 PAW double counting = 7979.55909936 -7992.61982891 entropy T*S EENTRO = 0.01159631 eigenvalues EBANDS = -1210.46816134 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.53741409 eV energy without entropy = -59.54901040 energy(sigma->0) = -59.54127953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1814404E-01 (-0.1710107E-01) number of electron 75.9999980 magnetization augmentation part 11.1569265 magnetization Broyden mixing: rms(total) = 0.12717E+00 rms(broyden)= 0.12715E+00 rms(prec ) = 0.14340E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5139 2.3104 1.1157 1.1157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1773.69347311 -Hartree energ DENC = -7383.30926807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89102885 PAW double counting = 8780.45565131 -8792.88390486 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1205.11035050 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51927005 eV energy without entropy = -59.53086637 energy(sigma->0) = -59.52313549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.6549839E-02 (-0.2238764E-02) number of electron 75.9999980 magnetization augmentation part 11.1551758 magnetization Broyden mixing: rms(total) = 0.34752E-01 rms(broyden)= 0.34669E-01 rms(prec ) = 0.41575E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4417 2.3826 1.4502 0.9996 0.9343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1773.69347311 -Hartree energ DENC = -7387.64291919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.16410854 PAW double counting = 9065.31659578 -9077.50553239 entropy T*S EENTRO = 0.01159633 eigenvalues EBANDS = -1201.29564586 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52581989 eV energy without entropy = -59.53741622 energy(sigma->0) = -59.52968533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.2102280E-02 (-0.5474907E-03) number of electron 75.9999980 magnetization augmentation part 11.1532260 magnetization Broyden mixing: rms(total) = 0.17879E-01 rms(broyden)= 0.17873E-01 rms(prec ) = 0.23045E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4437 2.4047 1.7951 1.0232 1.0232 0.9721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1773.69347311 -Hartree energ DENC = -7388.81507800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.21431245 PAW double counting = 9058.89417713 -9071.05561193 entropy T*S EENTRO = 0.01159634 eigenvalues EBANDS = -1200.20329505 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52792217 eV energy without entropy = -59.53951851 energy(sigma->0) = -59.53178762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 791 total energy-change (2. order) :-0.1610095E-02 (-0.1258727E-03) number of electron 75.9999980 magnetization augmentation part 11.1542929 magnetization Broyden mixing: rms(total) = 0.64935E-02 rms(broyden)= 0.64828E-02 rms(prec ) = 0.11362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4476 2.4123 2.1238 1.1406 0.9781 1.0154 1.0154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1773.69347311 -Hartree energ DENC = -7389.40772938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.22505198 PAW double counting = 9038.25240230 -9050.40230938 entropy T*S EENTRO = 0.01159634 eigenvalues EBANDS = -1199.63452102 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52953227 eV energy without entropy = -59.54112861 energy(sigma->0) = -59.53339771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 857 total energy-change (2. order) :-0.1264205E-02 (-0.2188261E-04) number of electron 75.9999980 magnetization augmentation part 11.1538594 magnetization Broyden mixing: rms(total) = 0.28642E-02 rms(broyden)= 0.28618E-02 rms(prec ) = 0.69653E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5322 2.7497 2.4821 1.5014 1.0891 0.9462 0.9783 0.9783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1773.69347311 -Hartree energ DENC = -7389.95698579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23990987 PAW double counting = 9029.36648744 -9041.51714510 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1199.10063615 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.53079647 eV energy without entropy = -59.54239283 energy(sigma->0) = -59.53466192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1384037E-02 (-0.1705613E-04) number of electron 75.9999980 magnetization augmentation part 11.1536439 magnetization Broyden mixing: rms(total) = 0.22115E-02 rms(broyden)= 0.22107E-02 rms(prec ) = 0.43100E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4984 2.8381 2.4212 1.7597 0.9997 0.9997 1.1306 0.9190 0.9190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1773.69347311 -Hartree energ DENC = -7390.49832339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.24948931 PAW double counting = 9022.12978347 -9034.28066340 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1198.57003976 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.53218051 eV energy without entropy = -59.54377688 energy(sigma->0) = -59.53604597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.7182793E-03 (-0.7968242E-05) number of electron 75.9999980 magnetization augmentation part 11.1536357 magnetization Broyden mixing: rms(total) = 0.13652E-02 rms(broyden)= 0.13644E-02 rms(prec ) = 0.28662E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5246 2.9725 2.3605 2.2235 1.2224 0.9741 0.9741 0.8756 1.0593 1.0593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1773.69347311 -Hartree energ DENC = -7390.72538766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25125750 PAW double counting = 9025.53984429 -9037.68950138 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1198.34668482 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.53289879 eV energy without entropy = -59.54449517 energy(sigma->0) = -59.53676425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) :-0.5685305E-03 (-0.5223786E-05) number of electron 75.9999980 magnetization augmentation part 11.1536177 magnetization Broyden mixing: rms(total) = 0.69882E-03 rms(broyden)= 0.69704E-03 rms(prec ) = 0.14390E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6726 4.2000 2.6454 2.3496 1.6351 0.9740 0.9740 1.0415 1.0415 1.0185 0.8466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1773.69347311 -Hartree energ DENC = -7390.97433731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25277712 PAW double counting = 9028.55948428 -9040.70838838 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1198.10057631 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.53346732 eV energy without entropy = -59.54506371 energy(sigma->0) = -59.53733278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) :-0.1602394E-03 (-0.1587147E-05) number of electron 75.9999980 magnetization augmentation part 11.1536445 magnetization Broyden mixing: rms(total) = 0.48714E-03 rms(broyden)= 0.48693E-03 rms(prec ) = 0.91745E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7383 5.0057 2.7492 2.3881 1.8719 0.9698 0.9698 1.1349 1.1349 1.1141 0.8728 0.9100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1773.69347311 -Hartree energ DENC = -7391.07930570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25292030 PAW double counting = 9028.35207875 -9040.50097198 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1197.99592222 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.53362756 eV energy without entropy = -59.54522396 energy(sigma->0) = -59.53749303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1291759E-03 (-0.9505380E-06) number of electron 75.9999980 magnetization augmentation part 11.1536301 magnetization Broyden mixing: rms(total) = 0.24228E-03 rms(broyden)= 0.24199E-03 rms(prec ) = 0.50650E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8093 5.8017 2.7874 2.2600 2.2600 1.4630 0.9674 0.9674 1.2566 1.0521 1.0521 0.8720 0.9715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1773.69347311 -Hartree energ DENC = -7391.12055739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25295204 PAW double counting = 9028.10543829 -9040.25469553 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1197.95446744 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.53375673 eV energy without entropy = -59.54535313 energy(sigma->0) = -59.53762220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 591 total energy-change (2. order) :-0.7642842E-04 (-0.4563164E-06) number of electron 75.9999980 magnetization augmentation part 11.1536284 magnetization Broyden mixing: rms(total) = 0.13157E-03 rms(broyden)= 0.13151E-03 rms(prec ) = 0.26710E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9448 6.8057 3.2599 2.7247 2.4661 1.7463 1.2253 1.2253 0.9697 0.9697 1.0539 1.0539 0.8910 0.8910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1773.69347311 -Hartree energ DENC = -7391.13617890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25289527 PAW double counting = 9027.68266123 -9039.83212280 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1197.93866126 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.53383316 eV energy without entropy = -59.54542956 energy(sigma->0) = -59.53769863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 523 total energy-change (2. order) :-0.3837553E-04 (-0.2678099E-06) number of electron 75.9999980 magnetization augmentation part 11.1536310 magnetization Broyden mixing: rms(total) = 0.10933E-03 rms(broyden)= 0.10927E-03 rms(prec ) = 0.15070E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9319 7.0652 3.5999 2.5902 2.3031 1.9013 1.3326 1.3326 0.9723 0.9723 1.0857 1.0857 1.0451 0.8804 0.8804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1773.69347311 -Hartree energ DENC = -7391.14279985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25283531 PAW double counting = 9027.59870286 -9039.74811881 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1197.93206434 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.53387154 eV energy without entropy = -59.54546794 energy(sigma->0) = -59.53773701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) :-0.1050593E-04 (-0.7061033E-07) number of electron 75.9999980 magnetization augmentation part 11.1536244 magnetization Broyden mixing: rms(total) = 0.47415E-04 rms(broyden)= 0.47370E-04 rms(prec ) = 0.82478E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0518 7.6994 4.3007 2.9116 2.4836 2.2740 1.6764 1.3123 1.3123 0.9695 0.9695 1.0923 1.0923 0.9416 0.8704 0.8704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1773.69347311 -Hartree energ DENC = -7391.14442630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25285520 PAW double counting = 9027.86381359 -9040.01317031 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1197.93052751 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.53388204 eV energy without entropy = -59.54547844 energy(sigma->0) = -59.53774751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 483 total energy-change (2. order) :-0.9177688E-05 (-0.7329042E-07) number of electron 75.9999980 magnetization augmentation part 11.1536244 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1773.69347311 -Hartree energ DENC = -7391.14546006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25283057 PAW double counting = 9027.83525067 -9039.98455578 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1197.92952992 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.53389122 eV energy without entropy = -59.54548762 energy(sigma->0) = -59.53775669 -------------------------------------------------------------------------------------------------------- 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 -95.6768 2 -95.7421 3 -75.1673 4 -85.6207 5 -85.6230 6 -85.7451 7 -85.6233 8 -85.7209 9 -86.1952 10 -85.7461 11 -87.7222 12 -87.4211 E-fermi : -6.4212 XC(G=0): -2.1885 alpha+bet : -1.1474 k-point 1 : 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----------------------------------------------------------------------------------------------- -.175E+02 0.345E+01 0.841E+01 -.171E-12 0.568E-13 -.142E-12 0.175E+02 -.342E+01 -.841E+01 0.430E-03 0.645E-04 0.291E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.03891 7.45988 5.39177 0.014925 0.044217 0.025606 2.93736 4.27919 5.38123 -0.109905 0.011919 0.185156 3.66847 5.84616 5.29778 -0.140606 0.145392 0.064136 3.19989 8.25336 4.02414 0.057577 -0.096920 0.085817 3.81926 8.27215 6.50881 -0.053072 0.008383 -0.054938 1.49542 7.36364 5.74303 0.113305 0.051392 -0.021150 1.57001 4.64199 6.09857 -0.208706 -0.121266 0.012190 3.70230 3.20852 6.26594 0.030434 0.171686 -0.005611 5.08494 5.95849 5.08101 -0.062225 -0.095147 -0.048480 2.55887 3.61604 3.98380 -0.019879 0.058830 -0.018186 4.99464 3.53579 3.96482 0.246438 -0.164099 -0.177404 6.17398 3.29232 4.73181 0.131716 -0.014386 -0.047138 ----------------------------------------------------------------------------------- total drift: 0.001724 0.030207 -0.006035 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.5338912224 eV energy without entropy= -59.5454876211 energy(sigma->0) = -59.53775669 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.625 0.951 0.503 2.079 2 0.623 0.949 0.503 2.075 3 0.973 2.098 0.020 3.091 4 1.475 3.747 0.006 5.228 5 1.475 3.748 0.006 5.229 6 1.475 3.748 0.006 5.229 7 1.475 3.752 0.006 5.233 8 1.475 3.749 0.006 5.230 9 1.491 3.641 0.010 5.142 10 1.476 3.747 0.006 5.228 11 1.510 3.543 0.011 5.064 12 1.511 3.533 0.010 5.054 -------------------------------------------------- tot 15.58 37.20 1.09 53.88 total amount of memory used by VASP MPI-rank0 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. 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): 177.772 User time (sec): 176.240 System time (sec): 1.532 Elapsed time (sec): 178.046 Maximum memory used (kb): 908124. Average memory used (kb): N/A Minor page faults: 163893 Major page faults: 0 Voluntary context switches: 5430