vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2022.11.25 23:27:37 running on 64 total cores distrk: each k-point on 64 cores, 1 groups distr: one band on NCORE= 1 cores, 64 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 258.689 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-07 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 100 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 1 ICHARG = 0 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.02 1.45 1.98 NPAR = 64 POTCAR: PAW_PBE S 06Sep2000 POTCAR: PAW_PBE Zr_sv 04Jan2005 POTCAR: PAW_PBE Ba_sv 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE S 06Sep2000 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 Zr_sv 04Jan2005 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 non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE Ba_sv 06Sep2000 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 non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 8.14, 16.47] = [ 18.53, 75.95] Ry Optimized for a Real-space Cutoff 1.53 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 8.135 187.594 0.67E-04 0.21E-03 0.17E-06 0 7 8.135 164.243 0.67E-04 0.21E-03 0.16E-06 1 7 8.135 67.533 0.42E-03 0.82E-03 0.97E-07 1 7 8.135 50.729 0.41E-03 0.81E-03 0.96E-07 Optimization of the real space projectors (new method) maximal supplied QI-value = 15.12 optimisation between [QCUT,QGAM] = [ 8.16, 16.48] = [ 18.66, 76.04] Ry Optimized for a Real-space Cutoff 1.77 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 8.164 12.107 0.31E-04 0.65E-05 0.28E-07 0 9 8.164 9.948 0.43E-04 0.17E-04 0.65E-07 1 8 8.164 3.563 0.38E-04 0.67E-04 0.43E-07 1 8 8.164 4.524 0.44E-03 0.37E-03 0.39E-06 2 8 8.164 87.261 0.32E-03 0.52E-04 0.32E-06 2 8 8.164 70.950 0.32E-03 0.54E-04 0.32E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 13.42 optimisation between [QCUT,QGAM] = [ 8.18, 16.37] = [ 18.76, 75.03] Ry Optimized for a Real-space Cutoff 1.82 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 8.184 13.244 0.54E-04 0.28E-04 0.31E-07 0 9 8.184 14.240 0.89E-04 0.57E-04 0.57E-07 1 8 8.184 4.828 0.41E-04 0.10E-04 0.49E-07 1 8 8.184 3.934 0.16E-03 0.61E-04 0.11E-06 2 8 8.184 87.714 0.41E-03 0.29E-03 0.28E-06 2 8 8.184 59.874 0.40E-03 0.28E-03 0.27E-06 PAW_PBE S 06Sep2000 : energy of atom 1 EATOM= -276.8230 kinetic energy error for atom= 0.0263 (will be added to EATOM!!) PAW_PBE Zr_sv 04Jan2005 : energy of atom 2 EATOM=-1284.2219 kinetic energy error for atom= 0.0628 (will be added to EATOM!!) PAW_PBE Ba_sv 06Sep2000 : energy of atom 3 EATOM= -700.8560 kinetic energy error for atom= 0.0063 (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 0.211 0.535 0.789- 15 2.56 16 2.57 19 3.18 18 3.38 17 3.45 2 0.289 0.465 0.289- 16 2.56 15 2.57 20 3.18 17 3.40 18 3.46 3 0.789 0.035 0.211- 13 2.56 14 2.57 17 3.19 20 3.38 19 3.46 4 0.711 0.965 0.711- 14 2.56 13 2.57 18 3.18 19 3.38 20 3.46 5 0.789 0.465 0.211- 15 2.56 16 2.57 17 3.19 20 3.38 19 3.46 6 0.711 0.535 0.711- 16 2.56 15 2.57 18 3.18 19 3.38 20 3.46 7 0.211 0.965 0.789- 13 2.56 14 2.57 19 3.18 18 3.38 17 3.45 8 0.289 0.035 0.289- 14 2.56 13 2.57 20 3.18 17 3.40 18 3.46 9 0.993 0.250 0.565- 13 2.55 15 2.55 17 3.16 20 3.23 10 0.507 0.750 0.065- 14 2.55 16 2.55 18 3.18 19 3.23 11 0.007 0.750 0.435- 13 2.55 15 2.55 19 3.18 18 3.23 12 0.493 0.250 0.935- 14 2.55 16 2.55 20 3.18 17 3.22 13 0.000 0.000 0.500- 9 2.55 11 2.55 3 2.56 7 2.56 4 2.57 8 2.57 18 4.09 20 4.09 14 0.500 0.000 0.000- 10 2.55 12 2.55 4 2.56 8 2.56 7 2.57 3 2.57 17 4.09 19 4.09 15 0.000 0.500 0.500- 9 2.55 11 2.55 1 2.56 5 2.56 2 2.57 6 2.57 18 4.09 20 4.09 16 0.500 0.500 0.000- 10 2.55 12 2.55 2 2.56 6 2.56 5 2.57 1 2.57 17 4.09 19 4.09 17 0.049 0.250 0.009- 9 3.16 5 3.19 3 3.19 12 3.22 2 3.40 8 3.40 7 3.45 1 3.45 14 4.09 16 4.09 18 0.451 0.750 0.511- 10 3.18 6 3.18 4 3.18 11 3.23 1 3.38 7 3.38 2 3.46 8 3.46 13 4.09 15 4.09 19 0.951 0.750 0.989- 11 3.18 7 3.18 1 3.18 10 3.23 6 3.38 4 3.38 3 3.46 5 3.46 14 4.09 16 4.09 20 0.549 0.250 0.489- 12 3.18 8 3.18 2 3.18 9 3.23 5 3.38 3 3.38 6 3.46 4 3.46 13 4.09 15 4.09 LATTYP: Found a simple orthorhombic cell. ALAT = 7.0581858600 B/A-ratio = 1.0153800314 C/A-ratio = 1.4226542824 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, 7.0581858600) A2 = ( 7.1667409800, 0.0000000000, 0.0000000000) A3 = ( 0.0000000000, 10.0413583400, 0.0000000000) 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 orthorhombic supercell. Subroutine GETGRP returns: Found 2 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . The point group associated with its full space group is C_1h. 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 orthorhombic supercell. Subroutine GETGRP returns: Found 2 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . The point group associated with its full space group is C_1h. Subroutine INISYM returns: Found 2 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 507.9340 direct lattice vectors reciprocal lattice vectors 7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000 0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000 0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465 length of vectors 7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465 position of ions in fractional coordinates (direct lattice) 0.211137500 0.534707350 0.788841000 0.288862500 0.465292650 0.288841000 0.788862500 0.034707350 0.211159000 0.711137500 0.965292650 0.711159000 0.788862500 0.465292650 0.211159000 0.711137500 0.534707350 0.711159000 0.211137500 0.965292650 0.788841000 0.288862500 0.034707350 0.288841000 0.993276940 0.250000000 0.565064560 0.506723060 0.750000000 0.065064560 0.006723060 0.750000000 0.434935440 0.493276940 0.250000000 0.934935440 0.000000000 0.000000000 0.500000000 0.500000000 0.000000000 0.000000000 0.000000000 0.500000000 0.500000000 0.500000000 0.500000000 0.000000000 0.049194470 0.250000000 0.008577640 0.450805530 0.750000000 0.511411640 0.950805530 0.750000000 0.988588360 0.549194470 0.250000000 0.488588360 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 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 ---------------------------------------------------------------------------------------- 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) 0.069766718 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.049794060 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.070839733 0.000000000 0.000000000 0.500000000 Length of vectors 0.069766718 0.049794060 0.070839733 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 0.500000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.000000 0.500000 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 0.069767 0.000000 0.000000 1.000000 0.000000 0.049794 0.000000 1.000000 0.069767 0.049794 0.000000 1.000000 0.000000 0.000000 0.070840 1.000000 0.069767 0.000000 0.070840 1.000000 0.000000 0.049794 0.070840 1.000000 0.069767 0.049794 0.070840 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 128 number of dos NEDOS = 301 number of ions NIONS = 20 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 31360 max r-space proj IRMAX = 1612 max aug-charges IRDMAX= 31114 dimension x,y,z NGX = 28 NGY = 40 NGZ = 28 dimension x,y,z NGXF= 56 NGYF= 80 NGZF= 56 support grid NGXF= 112 NGYF= 160 NGZF= 112 ions per type = 12 4 4 NGX,Y,Z is equivalent to a cutoff of 6.50, 6.62, 6.60 a.u. NGXF,Y,Z is equivalent to a cutoff of 12.99, 13.24, 13.19 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 = 1 job : 0-new 1-cont 2-samecut ICHARG = 0 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 = 258.7 eV 19.01 Ry 4.36 a.u. 9.40 13.17 9.26*2*pi/ulx,y,z ENINI = 258.7 initial cutoff ENAUG = 461.3 eV augmentation charge cutoff NELM = 100; NELMIN= 2; NELMDL= 0 # of ELM steps EDIFF = 0.1E-06 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= -0.117E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 32.07 91.22137.33 Ionic Valenz ZVAL = 6.00 12.00 10.00 Atomic Wigner-Seitz radii RWIGS = 1.02 1.45 1.98 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 160.0000 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 = 0.20E-09 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 25.40 171.39 Fermi-wavevector in a.u.,A,eV,Ry = 1.113899 2.104964 16.881708 1.240771 Thomas-Fermi vector in A = 2.250488 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 LIBXC = F Libxc 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 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 Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid 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 48 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 : 258.69 volume of cell : 507.93 direct lattice vectors reciprocal lattice vectors 7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000 0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000 0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465 length of vectors 7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465 old parameters found on file WAVECAR: energy-cutoff : 258.69 volume of cell : 507.93 direct lattice vectors reciprocal lattice vectors 7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000 0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000 0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465 length of vectors k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.06976672 0.00000000 0.00000000 0.125 0.00000000 0.04979406 0.00000000 0.125 0.06976672 0.04979406 0.00000000 0.125 0.00000000 0.00000000 0.07083973 0.125 0.06976672 0.00000000 0.07083973 0.125 0.00000000 0.04979406 0.07083973 0.125 0.06976672 0.04979406 0.07083973 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 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.21113750 0.53470735 0.78884100 0.28886250 0.46529265 0.28884100 0.78886250 0.03470735 0.21115900 0.71113750 0.96529265 0.71115900 0.78886250 0.46529265 0.21115900 0.71113750 0.53470735 0.71115900 0.21113750 0.96529265 0.78884100 0.28886250 0.03470735 0.28884100 0.99327694 0.25000000 0.56506456 0.50672306 0.75000000 0.06506456 0.00672306 0.75000000 0.43493544 0.49327694 0.25000000 0.93493544 0.00000000 0.00000000 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.50000000 0.00000000 0.04919447 0.25000000 0.00857764 0.45080553 0.75000000 0.51141164 0.95080553 0.75000000 0.98858836 0.54919447 0.25000000 0.48858836 position of ions in cartesian coordinates (Angst): 1.51316777 5.36918811 5.56778639 2.07020272 4.67217023 2.03869346 5.65357321 0.34850894 1.49039947 5.09653826 9.69284940 5.01949240 5.65357321 4.67217023 1.49039947 5.09653826 5.36918811 5.01949240 1.51316777 9.69284940 5.56778639 2.07020272 0.34850894 2.03869346 7.11855855 2.51033959 3.98833069 3.63155292 7.53101875 0.45923776 0.04818243 7.53101875 3.06985517 3.53518806 2.51033959 6.59894810 0.00000000 0.00000000 3.52909293 3.58337049 0.00000000 0.00000000 0.00000000 5.02067917 3.52909293 3.58337049 5.02067917 0.00000000 0.35256402 2.51033959 0.06054258 3.23080647 7.53101875 3.60963841 6.81417696 7.53101875 6.97764038 3.93593451 2.51033959 3.44854745 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 4831 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 4778 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 4830 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 4808 k-point 5 : 0.0000 0.0000 0.5000 plane waves: 4806 k-point 6 : 0.5000 0.0000 0.5000 plane waves: 4804 k-point 7 : 0.0000 0.5000 0.5000 plane waves: 4800 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 4784 maximum and minimum number of plane-waves per node : 4831 4778 maximum number of plane-waves: 4831 maximum index in each direction: IXMAX= 9 IYMAX= 13 IZMAX= 9 IXMIN= -9 IYMIN= -13 IZMIN= -9 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 40 to avoid them WARNING: aliasing errors must be expected set NGY to 54 to avoid them WARNING: aliasing errors must be expected set NGZ to 40 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 37108. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3106. kBytes fftplans : 801. kBytes grid : 1580. kBytes one-center: 311. kBytes wavefun : 1310. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 19 NGY = 27 NGZ = 19 (NGX = 56 NGY = 80 NGZ = 56) gives a total of 9747 points charge density for first step will be calculated from the start-wavefunctions -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1524 Maximum index for augmentation-charges 1162 (set IRDMAX) -------------------------------------------------------------------------------------------------------- initial charge from wavefunction First call to EWALD: gamma= 0.222 Maximum number of real-space cells 3x 2x 3 Maximum number of reciprocal cells 3x 3x 2 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1276529E+03 (-0.1386068E+00) number of electron 160.0000007 magnetization augmentation part -15.3825678 magnetization Broyden mixing: rms(total) = 0.14103E+00 rms(broyden)= 0.14101E+00 rms(prec ) = 0.23292E+00 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 565.26313503 Ewald energy TEWEN = -9040.81548294 -Hartree energ DENC = -2114.69192946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.99072079 PAW double counting = 16078.63454009 -15969.45301293 entropy T*S EENTRO = 0.03727121 eigenvalues EBANDS = -1357.21362170 atomic energy EATOM = 11261.59548672 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -127.65289318 eV energy without entropy = -127.69016439 energy(sigma->0) = -127.66531692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1270221E+00 (-0.1912663E-01) number of electron 160.0000007 magnetization augmentation part -15.3824710 magnetization Broyden mixing: rms(total) = 0.54944E-01 rms(broyden)= 0.54943E-01 rms(prec ) = 0.90687E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3256 1.3256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 565.26313503 Ewald energy TEWEN = -9040.81548294 -Hartree energ DENC = -2114.52309637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.98740815 PAW double counting = 16078.98183895 -15969.79888939 entropy T*S EENTRO = 0.03576924 eigenvalues EBANDS = -1357.25204044 atomic energy EATOM = 11261.59548672 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -127.52587104 eV energy without entropy = -127.56164029 energy(sigma->0) = -127.53779412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.2069048E-01 (-0.7592065E-02) number of electron 160.0000007 magnetization augmentation part -15.3821815 magnetization Broyden mixing: rms(total) = 0.16826E-01 rms(broyden)= 0.16816E-01 rms(prec ) = 0.20773E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3243 1.3243 1.3243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 565.26313503 Ewald energy TEWEN = -9040.81548294 -Hartree energ DENC = -2114.48326112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.98905729 PAW double counting = 16077.17626387 -15967.99262836 entropy T*S EENTRO = 0.03508421 eigenvalues EBANDS = -1357.27283526 atomic energy EATOM = 11261.59548672 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -127.50518056 eV energy without entropy = -127.54026477 energy(sigma->0) = -127.51687530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.1439531E-04 (-0.4559395E-03) number of electron 160.0000007 magnetization augmentation part -15.3824052 magnetization Broyden mixing: rms(total) = 0.80368E-02 rms(broyden)= 0.80336E-02 rms(prec ) = 0.10597E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3576 1.4377 1.3175 1.3175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 565.26313503 Ewald energy TEWEN = -9040.81548294 -Hartree energ DENC = -2114.49792003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.98956852 PAW double counting = 16076.80657316 -15967.62134322 entropy T*S EENTRO = 0.03528763 eigenvalues EBANDS = -1357.26047104 atomic energy EATOM = 11261.59548672 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -127.50516616 eV energy without entropy = -127.54045379 energy(sigma->0) = -127.51692871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.9663960E-04 (-0.3922286E-04) number of electron 160.0000007 magnetization augmentation part -15.3821538 magnetization Broyden mixing: rms(total) = 0.62205E-02 rms(broyden)= 0.62189E-02 rms(prec ) = 0.68952E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2354 1.5580 1.5580 1.2839 0.5417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 565.26313503 Ewald energy TEWEN = -9040.81548294 -Hartree energ DENC = -2114.49868978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.99006042 PAW double counting = 16076.04332151 -15966.85720784 entropy T*S EENTRO = 0.03524092 eigenvalues EBANDS = -1357.26093357 atomic energy EATOM = 11261.59548672 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -127.50506952 eV energy without entropy = -127.54031045 energy(sigma->0) = -127.51681650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3895906E-05 (-0.3436715E-05) number of electron 160.0000007 magnetization augmentation part -15.3821121 magnetization Broyden mixing: rms(total) = 0.45101E-02 rms(broyden)= 0.45081E-02 rms(prec ) = 0.47938E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4764 2.2816 1.8436 0.9898 1.1334 1.1334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 565.26313503 Ewald energy TEWEN = -9040.81548294 -Hartree energ DENC = -2114.49961417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.99019393 PAW double counting = 16075.73527787 -15966.54909179 entropy T*S EENTRO = 0.03522150 eigenvalues EBANDS = -1357.26019178 atomic energy EATOM = 11261.59548672 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -127.50506563 eV energy without entropy = -127.54028712 energy(sigma->0) = -127.51680613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.4629561E-05 (-0.1830374E-05) number of electron 160.0000007 magnetization augmentation part -15.3821006 magnetization Broyden mixing: rms(total) = 0.11996E-02 rms(broyden)= 0.11923E-02 rms(prec ) = 0.13083E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4705 2.6156 1.6305 1.3662 1.3662 1.0207 0.8238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 565.26313503 Ewald energy TEWEN = -9040.81548294 -Hartree energ DENC = -2114.49733690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.99020508 PAW double counting = 16075.57133019 -15966.38562230 entropy T*S EENTRO = 0.03521192 eigenvalues EBANDS = -1357.26199706 atomic energy EATOM = 11261.59548672 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -127.50507026 eV energy without entropy = -127.54028218 energy(sigma->0) = -127.51680756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1265398E-06 (-0.4326479E-06) number of electron 160.0000007 magnetization augmentation part -15.3820855 magnetization Broyden mixing: rms(total) = 0.54630E-03 rms(broyden)= 0.53006E-03 rms(prec ) = 0.55403E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3173 2.6356 1.6300 1.3724 1.3724 1.0378 0.7913 0.3817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 565.26313503 Ewald energy TEWEN = -9040.81548294 -Hartree energ DENC = -2114.49549124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.99015728 PAW double counting = 16075.59568402 -15966.41024002 entropy T*S EENTRO = 0.03520405 eigenvalues EBANDS = -1357.26352304 atomic energy EATOM = 11261.59548672 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -127.50507013 eV energy without entropy = -127.54027418 energy(sigma->0) = -127.51680481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.1396293E-06 (-0.3054672E-07) number of electron 160.0000007 magnetization augmentation part -15.3820857 magnetization Broyden mixing: rms(total) = 0.30549E-03 rms(broyden)= 0.27547E-03 rms(prec ) = 0.29802E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4367 2.6082 1.8160 1.5998 1.5998 1.1093 1.1093 0.8253 0.8253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 565.26313503 Ewald energy TEWEN = -9040.81548294 -Hartree energ DENC = -2114.49514876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.99013973 PAW double counting = 16075.59312040 -15966.40770821 entropy T*S EENTRO = 0.03520317 eigenvalues EBANDS = -1357.26381542 atomic energy EATOM = 11261.59548672 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -127.50507027 eV energy without entropy = -127.54027344 energy(sigma->0) = -127.51680466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1290482E-06 (-0.9219957E-08) number of electron 160.0000007 magnetization augmentation part -15.3820889 magnetization Broyden mixing: rms(total) = 0.20373E-03 rms(broyden)= 0.15515E-03 rms(prec ) = 0.16687E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4663 2.6587 2.6587 1.4984 1.4122 1.4122 0.9790 0.9790 0.7993 0.7993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 565.26313503 Ewald energy TEWEN = -9040.81548294 -Hartree energ DENC = -2114.49459496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.99010260 PAW double counting = 16075.56815145 -15966.38277188 entropy T*S EENTRO = 0.03520264 eigenvalues EBANDS = -1357.26429907 atomic energy EATOM = 11261.59548672 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -127.50507040 eV energy without entropy = -127.54027304 energy(sigma->0) = -127.51680461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.4666254E-07 (-0.5844497E-08) number of electron 160.0000007 magnetization augmentation part -15.3820889 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 565.26313503 Ewald energy TEWEN = -9040.81548294 -Hartree energ DENC = -2114.49404020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.99007912 PAW double counting = 16075.55843191 -15966.37311265 entropy T*S EENTRO = 0.03520249 eigenvalues EBANDS = -1357.26476994 atomic energy EATOM = 11261.59548672 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -127.50507045 eV energy without entropy = -127.54027293 energy(sigma->0) = -127.51680461 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9698 1.0638 1.2192 (the norm of the test charge is 1.0000) 1 -86.3853 2 -86.3784 3 -86.3788 4 -86.3834 5 -86.3788 6 -86.3834 7 -86.3853 8 -86.3784 9 -86.4415 10 -86.4386 11 -86.4392 12 -86.4405 13 -80.3865 14 -80.3857 15 -80.3865 16 -80.3857 17 -35.0122 18 -35.0127 19 -35.0126 20 -35.0118 E-fermi : 3.6903 XC(G=0): -9.4157 alpha+bet :-11.1188 Fermi energy: 3.6902854866 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -45.3701 2.00000 2 -45.3699 2.00000 3 -45.3692 2.00000 4 -45.3690 2.00000 5 -23.4227 2.00000 6 -23.4218 2.00000 7 -23.4190 2.00000 8 -23.4172 2.00000 9 -23.4095 2.00000 10 -23.4089 2.00000 11 -23.4055 2.00000 12 -23.4049 2.00000 13 -23.4007 2.00000 14 -23.3989 2.00000 15 -23.3924 2.00000 16 -23.3916 2.00000 17 -22.8118 2.00000 18 -22.8056 2.00000 19 -22.8031 2.00000 20 -22.7994 2.00000 21 -8.9051 2.00000 22 -8.5663 2.00000 23 -8.5309 2.00000 24 -8.4885 2.00000 25 -8.4336 2.00000 26 -8.3799 2.00000 27 -8.2609 2.00000 28 -8.1420 2.00000 29 -8.1412 2.00000 30 -8.0713 2.00000 31 -8.0619 2.00000 32 -8.0118 2.00000 33 -8.0107 2.00000 34 -7.6562 2.00000 35 -7.4163 2.00000 36 -7.2992 2.00000 37 -7.2766 2.00000 38 -7.2581 2.00000 39 -7.2156 2.00000 40 -7.1917 2.00000 41 -7.1889 2.00000 42 -7.0648 2.00000 43 -6.7926 2.00000 44 -6.7374 2.00000 45 -0.6457 2.00000 46 -0.2718 2.00000 47 -0.0462 2.00000 48 0.1732 2.00000 49 0.3970 2.00000 50 0.4160 2.00000 51 0.4638 2.00000 52 0.7096 2.00000 53 0.7574 2.00000 54 0.7662 2.00000 55 1.0635 2.00000 56 1.2334 2.00000 57 1.2357 2.00000 58 1.2806 2.00000 59 1.3519 2.00000 60 1.5386 2.00000 61 1.5437 2.00000 62 1.7216 2.00000 63 1.7742 2.00000 64 1.8032 2.00000 65 1.9536 2.00000 66 2.0124 2.00000 67 2.4099 2.00000 68 2.4528 2.00000 69 2.7741 2.00000 70 2.7922 2.00000 71 2.8542 2.00000 72 3.2194 2.00433 73 3.2623 2.00992 74 3.2754 2.01247 75 3.2809 2.01371 76 3.3679 2.04503 77 3.4535 2.07038 78 3.5533 1.90886 79 3.5817 1.78531 80 3.6046 1.65654 81 4.6323 -0.00000 82 4.7209 -0.00000 83 4.7767 -0.00000 84 4.9011 -0.00000 85 6.0475 -0.00000 86 6.0483 -0.00000 87 6.3563 -0.00000 88 6.4269 -0.00000 89 6.5117 -0.00000 90 6.6498 -0.00000 91 6.8786 -0.00000 92 7.1763 -0.00000 93 7.5051 -0.00000 94 7.5828 -0.00000 95 7.6102 -0.00000 96 7.7178 -0.00000 97 7.9825 -0.00000 98 7.9899 -0.00000 99 8.0958 -0.00000 100 8.1688 -0.00000 101 8.2632 -0.00000 102 8.3051 -0.00000 103 8.3869 -0.00000 104 8.4583 -0.00000 105 8.5193 -0.00000 106 8.6171 -0.00000 107 8.9644 -0.00000 108 9.2549 0.00000 109 9.3562 0.00000 110 9.3687 0.00000 111 9.4119 0.00000 112 9.5375 0.00000 113 9.6439 0.00000 114 10.0116 0.00000 115 10.0253 0.00000 116 10.1826 0.00000 117 10.1892 0.00000 118 10.2394 0.00000 119 10.3968 0.00000 120 10.4465 0.00000 121 10.7647 0.00000 122 10.9773 0.00000 123 11.3324 0.00000 124 11.3686 0.00000 125 11.5436 0.00000 126 11.6245 0.00000 127 11.6432 0.00000 128 11.8319 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -45.3698 2.00000 2 -45.3697 2.00000 3 -45.3691 2.00000 4 -45.3689 2.00000 5 -23.4189 2.00000 6 -23.4180 2.00000 7 -23.4148 2.00000 8 -23.4145 2.00000 9 -23.4142 2.00000 10 -23.4140 2.00000 11 -23.4017 2.00000 12 -23.4009 2.00000 13 -23.4008 2.00000 14 -23.4002 2.00000 15 -23.3984 2.00000 16 -23.3976 2.00000 17 -22.8062 2.00000 18 -22.8061 2.00000 19 -22.8034 2.00000 20 -22.8032 2.00000 21 -8.6960 2.00000 22 -8.6934 2.00000 23 -8.5899 2.00000 24 -8.5883 2.00000 25 -8.3728 2.00000 26 -8.3673 2.00000 27 -8.3411 2.00000 28 -8.3390 2.00000 29 -8.2339 2.00000 30 -8.2297 2.00000 31 -8.0683 2.00000 32 -8.0641 2.00000 33 -7.4426 2.00000 34 -7.4408 2.00000 35 -7.4069 2.00000 36 -7.4010 2.00000 37 -7.2999 2.00000 38 -7.2969 2.00000 39 -7.0659 2.00000 40 -7.0656 2.00000 41 -7.0461 2.00000 42 -7.0419 2.00000 43 -6.9924 2.00000 44 -6.9897 2.00000 45 -0.1458 2.00000 46 -0.1437 2.00000 47 0.3953 2.00000 48 0.3959 2.00000 49 0.6642 2.00000 50 0.6649 2.00000 51 0.7605 2.00000 52 0.7619 2.00000 53 0.8181 2.00000 54 0.8194 2.00000 55 0.9868 2.00000 56 0.9876 2.00000 57 1.0021 2.00000 58 1.0040 2.00000 59 1.2502 2.00000 60 1.2522 2.00000 61 1.3357 2.00000 62 1.3369 2.00000 63 1.4694 2.00000 64 1.4709 2.00000 65 2.0077 2.00000 66 2.0089 2.00000 67 2.3447 2.00000 68 2.3465 2.00000 69 2.6033 2.00000 70 2.6052 2.00000 71 2.7703 2.00000 72 2.7724 2.00000 73 2.9438 2.00000 74 2.9451 2.00000 75 3.0676 2.00010 76 3.0713 2.00011 77 3.0826 2.00015 78 3.0893 2.00018 79 3.3948 2.05730 80 3.3959 2.05776 81 5.6248 -0.00000 82 5.6267 -0.00000 83 5.7499 -0.00000 84 5.7518 -0.00000 85 6.0421 -0.00000 86 6.0447 -0.00000 87 6.2694 -0.00000 88 6.2704 -0.00000 89 6.3408 -0.00000 90 6.3426 -0.00000 91 6.7666 -0.00000 92 6.7680 -0.00000 93 7.5319 -0.00000 94 7.5338 -0.00000 95 7.9612 -0.00000 96 7.9660 -0.00000 97 8.3174 -0.00000 98 8.3190 -0.00000 99 8.4819 -0.00000 100 8.4891 -0.00000 101 8.8527 -0.00000 102 8.8543 -0.00000 103 8.9575 -0.00000 104 8.9607 -0.00000 105 9.0661 0.00000 106 9.0697 0.00000 107 9.2544 0.00000 108 9.2565 0.00000 109 9.3892 0.00000 110 9.3927 0.00000 111 9.4358 0.00000 112 9.4433 0.00000 113 9.5496 0.00000 114 9.5576 0.00000 115 9.7368 0.00000 116 9.7458 0.00000 117 9.9401 0.00000 118 9.9448 0.00000 119 10.3664 0.00000 120 10.3706 0.00000 121 10.4168 0.00000 122 10.4209 0.00000 123 11.1465 0.00000 124 11.1518 0.00000 125 11.7145 0.00000 126 11.7151 0.00000 127 12.0045 0.00000 128 12.0052 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -45.3700 2.00000 2 -45.3700 2.00000 3 -45.3690 2.00000 4 -45.3690 2.00000 5 -23.4222 2.00000 6 -23.4222 2.00000 7 -23.4113 2.00000 8 -23.4113 2.00000 9 -23.4098 2.00000 10 -23.4098 2.00000 11 -23.4061 2.00000 12 -23.4061 2.00000 13 -23.4052 2.00000 14 -23.4052 2.00000 15 -23.3920 2.00000 16 -23.3920 2.00000 17 -22.8090 2.00000 18 -22.8083 2.00000 19 -22.8016 2.00000 20 -22.8009 2.00000 21 -8.7205 2.00000 22 -8.7164 2.00000 23 -8.5062 2.00000 24 -8.5041 2.00000 25 -8.4888 2.00000 26 -8.4855 2.00000 27 -8.1443 2.00000 28 -8.1391 2.00000 29 -8.1173 2.00000 30 -8.1148 2.00000 31 -8.0728 2.00000 32 -8.0716 2.00000 33 -7.7404 2.00000 34 -7.7387 2.00000 35 -7.4663 2.00000 36 -7.4611 2.00000 37 -7.3384 2.00000 38 -7.3333 2.00000 39 -7.1252 2.00000 40 -7.1242 2.00000 41 -6.9535 2.00000 42 -6.9528 2.00000 43 -6.9180 2.00000 44 -6.9133 2.00000 45 -0.3539 2.00000 46 -0.3537 2.00000 47 0.4378 2.00000 48 0.4382 2.00000 49 0.4596 2.00000 50 0.4612 2.00000 51 0.5356 2.00000 52 0.5405 2.00000 53 0.9355 2.00000 54 0.9380 2.00000 55 0.9540 2.00000 56 0.9555 2.00000 57 1.0046 2.00000 58 1.0049 2.00000 59 1.2466 2.00000 60 1.2472 2.00000 61 1.2915 2.00000 62 1.2934 2.00000 63 2.1237 2.00000 64 2.1256 2.00000 65 2.1999 2.00000 66 2.2046 2.00000 67 2.4069 2.00000 68 2.4110 2.00000 69 2.4501 2.00000 70 2.4522 2.00000 71 3.0914 2.00019 72 3.0959 2.00022 73 3.1321 2.00057 74 3.1414 2.00073 75 3.3357 2.03097 76 3.3367 2.03139 77 3.3520 2.03786 78 3.3528 2.03818 79 3.4159 2.06549 80 3.4171 2.06589 81 4.8058 -0.00000 82 4.8063 -0.00000 83 5.6344 -0.00000 84 5.6378 -0.00000 85 5.7469 -0.00000 86 5.7476 -0.00000 87 6.1788 -0.00000 88 6.1789 -0.00000 89 6.7251 -0.00000 90 6.7262 -0.00000 91 6.8473 -0.00000 92 6.8484 -0.00000 93 7.5617 -0.00000 94 7.5643 -0.00000 95 7.5685 -0.00000 96 7.5721 -0.00000 97 8.2462 -0.00000 98 8.2512 -0.00000 99 8.3801 -0.00000 100 8.3857 -0.00000 101 8.6475 -0.00000 102 8.6514 -0.00000 103 8.7162 -0.00000 104 8.7270 -0.00000 105 8.9282 -0.00000 106 8.9348 -0.00000 107 9.0664 0.00000 108 9.0665 0.00000 109 9.2875 0.00000 110 9.2897 0.00000 111 9.2940 0.00000 112 9.3074 0.00000 113 9.5253 0.00000 114 9.5316 0.00000 115 9.7359 0.00000 116 9.7372 0.00000 117 9.8886 0.00000 118 9.8904 0.00000 119 9.9524 0.00000 120 9.9536 0.00000 121 10.2868 0.00000 122 10.2907 0.00000 123 11.2961 0.00000 124 11.2961 0.00000 125 11.4036 0.00000 126 11.4036 0.00000 127 11.9839 0.00000 128 11.9849 0.00000 k-point 4 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -45.3698 2.00000 2 -45.3698 2.00000 3 -45.3691 2.00000 4 -45.3691 2.00000 5 -23.4154 2.00000 6 -23.4154 2.00000 7 -23.4147 2.00000 8 -23.4147 2.00000 9 -23.4091 2.00000 10 -23.4091 2.00000 11 -23.4083 2.00000 12 -23.4083 2.00000 13 -23.4001 2.00000 14 -23.4001 2.00000 15 -23.3994 2.00000 16 -23.3994 2.00000 17 -22.8051 2.00000 18 -22.8050 2.00000 19 -22.8046 2.00000 20 -22.8042 2.00000 21 -8.6040 2.00000 22 -8.6027 2.00000 23 -8.6011 2.00000 24 -8.6002 2.00000 25 -8.3470 2.00000 26 -8.3411 2.00000 27 -8.3401 2.00000 28 -8.3386 2.00000 29 -8.2516 2.00000 30 -8.2488 2.00000 31 -8.2484 2.00000 32 -8.2443 2.00000 33 -7.2828 2.00000 34 -7.2825 2.00000 35 -7.2810 2.00000 36 -7.2795 2.00000 37 -7.2126 2.00000 38 -7.2123 2.00000 39 -7.2077 2.00000 40 -7.2063 2.00000 41 -7.0983 2.00000 42 -7.0964 2.00000 43 -7.0960 2.00000 44 -7.0924 2.00000 45 0.2579 2.00000 46 0.2594 2.00000 47 0.2604 2.00000 48 0.2607 2.00000 49 0.8218 2.00000 50 0.8224 2.00000 51 0.8247 2.00000 52 0.8256 2.00000 53 0.9175 2.00000 54 0.9185 2.00000 55 0.9192 2.00000 56 0.9197 2.00000 57 1.2761 2.00000 58 1.2768 2.00000 59 1.2769 2.00000 60 1.2791 2.00000 61 1.3450 2.00000 62 1.3458 2.00000 63 1.3459 2.00000 64 1.3470 2.00000 65 1.4581 2.00000 66 1.4600 2.00000 67 1.4606 2.00000 68 1.4616 2.00000 69 2.9441 2.00000 70 2.9455 2.00000 71 2.9456 2.00000 72 2.9489 2.00000 73 3.0079 2.00002 74 3.0171 2.00002 75 3.0182 2.00002 76 3.0192 2.00002 77 3.2904 2.01603 78 3.2932 2.01674 79 3.2934 2.01680 80 3.2948 2.01719 81 5.9884 -0.00000 82 5.9897 -0.00000 83 5.9902 -0.00000 84 5.9907 -0.00000 85 6.0831 -0.00000 86 6.0838 -0.00000 87 6.0843 -0.00000 88 6.0848 -0.00000 89 6.1955 -0.00000 90 6.1955 -0.00000 91 6.1967 -0.00000 92 6.1993 -0.00000 93 8.0812 -0.00000 94 8.0827 -0.00000 95 8.0855 -0.00000 96 8.0900 -0.00000 97 8.2707 -0.00000 98 8.2731 -0.00000 99 8.2745 -0.00000 100 8.2783 -0.00000 101 8.8304 -0.00000 102 8.8345 -0.00000 103 8.8346 -0.00000 104 8.8409 -0.00000 105 9.1282 0.00000 106 9.1306 0.00000 107 9.1310 0.00000 108 9.1310 0.00000 109 9.2932 0.00000 110 9.2943 0.00000 111 9.2963 0.00000 112 9.2972 0.00000 113 9.8549 0.00000 114 9.8587 0.00000 115 9.8592 0.00000 116 9.8687 0.00000 117 10.1895 0.00000 118 10.1907 0.00000 119 10.1920 0.00000 120 10.1966 0.00000 121 11.3447 0.00000 122 11.3459 0.00000 123 11.3497 0.00000 124 11.3503 0.00000 125 11.6781 0.00000 126 11.6836 0.00000 127 11.6839 0.00000 128 11.6850 0.00000 k-point 5 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -45.3700 2.00000 2 -45.3697 2.00000 3 -45.3692 2.00000 4 -45.3689 2.00000 5 -23.4190 2.00000 6 -23.4181 2.00000 7 -23.4149 2.00000 8 -23.4149 2.00000 9 -23.4144 2.00000 10 -23.4142 2.00000 11 -23.4016 2.00000 12 -23.4008 2.00000 13 -23.4004 2.00000 14 -23.3996 2.00000 15 -23.3984 2.00000 16 -23.3976 2.00000 17 -22.8070 2.00000 18 -22.8066 2.00000 19 -22.8028 2.00000 20 -22.8025 2.00000 21 -8.7499 2.00000 22 -8.7457 2.00000 23 -8.6085 2.00000 24 -8.5996 2.00000 25 -8.4269 2.00000 26 -8.4214 2.00000 27 -8.2952 2.00000 28 -8.2933 2.00000 29 -8.1829 2.00000 30 -8.1823 2.00000 31 -8.0258 2.00000 32 -8.0245 2.00000 33 -7.4431 2.00000 34 -7.4362 2.00000 35 -7.4306 2.00000 36 -7.4297 2.00000 37 -7.3144 2.00000 38 -7.3120 2.00000 39 -7.0908 2.00000 40 -7.0882 2.00000 41 -7.0366 2.00000 42 -7.0328 2.00000 43 -6.9256 2.00000 44 -6.9242 2.00000 45 -0.1947 2.00000 46 -0.1921 2.00000 47 0.3119 2.00000 48 0.3180 2.00000 49 0.6002 2.00000 50 0.6008 2.00000 51 0.7304 2.00000 52 0.7350 2.00000 53 0.8102 2.00000 54 0.8132 2.00000 55 1.0297 2.00000 56 1.0339 2.00000 57 1.0932 2.00000 58 1.0937 2.00000 59 1.2139 2.00000 60 1.2163 2.00000 61 1.2579 2.00000 62 1.2643 2.00000 63 1.6030 2.00000 64 1.6050 2.00000 65 1.9822 2.00000 66 1.9925 2.00000 67 2.2826 2.00000 68 2.2829 2.00000 69 2.6097 2.00000 70 2.6137 2.00000 71 2.7844 2.00000 72 2.7869 2.00000 73 3.0512 2.00006 74 3.0585 2.00007 75 3.0723 2.00011 76 3.0823 2.00015 77 3.1449 2.00079 78 3.1486 2.00087 79 3.3333 2.03004 80 3.3380 2.03192 81 5.6670 -0.00000 82 5.6686 -0.00000 83 5.7591 -0.00000 84 5.7607 -0.00000 85 5.9260 -0.00000 86 5.9272 -0.00000 87 6.1374 -0.00000 88 6.1393 -0.00000 89 6.4078 -0.00000 90 6.4104 -0.00000 91 6.8070 -0.00000 92 6.8094 -0.00000 93 7.5649 -0.00000 94 7.5656 -0.00000 95 8.0831 -0.00000 96 8.0914 -0.00000 97 8.4865 -0.00000 98 8.4877 -0.00000 99 8.4972 -0.00000 100 8.4999 -0.00000 101 8.6502 -0.00000 102 8.6542 -0.00000 103 8.7756 -0.00000 104 8.7840 -0.00000 105 8.9403 -0.00000 106 8.9461 -0.00000 107 9.4036 0.00000 108 9.4071 0.00000 109 9.4227 0.00000 110 9.4293 0.00000 111 9.4984 0.00000 112 9.5087 0.00000 113 9.6741 0.00000 114 9.6822 0.00000 115 9.8386 0.00000 116 9.8462 0.00000 117 10.0637 0.00000 118 10.0691 0.00000 119 10.0708 0.00000 120 10.0736 0.00000 121 10.7978 0.00000 122 10.8088 0.00000 123 10.9435 0.00000 124 10.9578 0.00000 125 11.4371 0.00000 126 11.4427 0.00000 127 11.9717 0.00000 128 11.9856 0.00000 k-point 6 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -45.3700 2.00000 2 -45.3697 2.00000 3 -45.3692 2.00000 4 -45.3689 2.00000 5 -23.4211 2.00000 6 -23.4206 2.00000 7 -23.4183 2.00000 8 -23.4178 2.00000 9 -23.4164 2.00000 10 -23.4159 2.00000 11 -23.4008 2.00000 12 -23.4000 2.00000 13 -23.3968 2.00000 14 -23.3962 2.00000 15 -23.3956 2.00000 16 -23.3951 2.00000 17 -22.8053 2.00000 18 -22.8053 2.00000 19 -22.8038 2.00000 20 -22.8036 2.00000 21 -8.9414 2.00000 22 -8.9382 2.00000 23 -8.5453 2.00000 24 -8.5412 2.00000 25 -8.4840 2.00000 26 -8.4817 2.00000 27 -8.1493 2.00000 28 -8.1424 2.00000 29 -8.0556 2.00000 30 -8.0525 2.00000 31 -8.0150 2.00000 32 -8.0132 2.00000 33 -7.6204 2.00000 34 -7.6131 2.00000 35 -7.4643 2.00000 36 -7.4608 2.00000 37 -7.3881 2.00000 38 -7.3870 2.00000 39 -7.0793 2.00000 40 -7.0767 2.00000 41 -6.8543 2.00000 42 -6.8511 2.00000 43 -6.8431 2.00000 44 -6.8396 2.00000 45 -0.3319 2.00000 46 -0.3304 2.00000 47 0.0143 2.00000 48 0.0148 2.00000 49 0.1732 2.00000 50 0.1747 2.00000 51 0.3814 2.00000 52 0.3821 2.00000 53 1.2170 2.00000 54 1.2181 2.00000 55 1.2268 2.00000 56 1.2291 2.00000 57 1.5066 2.00000 58 1.5092 2.00000 59 1.5978 2.00000 60 1.5986 2.00000 61 1.6723 2.00000 62 1.6731 2.00000 63 1.9106 2.00000 64 1.9129 2.00000 65 1.9414 2.00000 66 1.9438 2.00000 67 2.0296 2.00000 68 2.0303 2.00000 69 2.0611 2.00000 70 2.0624 2.00000 71 2.4040 2.00000 72 2.4088 2.00000 73 2.6578 2.00000 74 2.6605 2.00000 75 3.1927 2.00245 76 3.1946 2.00255 77 3.2483 2.00765 78 3.2504 2.00797 79 3.5498 1.92157 80 3.5532 1.90927 81 4.7467 -0.00000 82 4.7476 -0.00000 83 6.0390 -0.00000 84 6.0408 -0.00000 85 6.1022 -0.00000 86 6.1042 -0.00000 87 6.4238 -0.00000 88 6.4244 -0.00000 89 6.6916 -0.00000 90 6.6933 -0.00000 91 6.8935 -0.00000 92 6.8944 -0.00000 93 7.5400 -0.00000 94 7.5412 -0.00000 95 7.8408 -0.00000 96 7.8415 -0.00000 97 8.3660 -0.00000 98 8.3718 -0.00000 99 8.3755 -0.00000 100 8.3776 -0.00000 101 8.4478 -0.00000 102 8.4538 -0.00000 103 9.1666 0.00000 104 9.1698 0.00000 105 9.1739 0.00000 106 9.1777 0.00000 107 9.1911 0.00000 108 9.2001 0.00000 109 9.3214 0.00000 110 9.3270 0.00000 111 9.9206 0.00000 112 9.9324 0.00000 113 10.0771 0.00000 114 10.0810 0.00000 115 10.2859 0.00000 116 10.2919 0.00000 117 10.4469 0.00000 118 10.4531 0.00000 119 11.2067 0.00000 120 11.2114 0.00000 121 11.3422 0.00000 122 11.3447 0.00000 123 11.3917 0.00000 124 11.3938 0.00000 125 11.4843 0.00000 126 11.4904 0.00000 127 11.7666 0.00000 128 11.7674 0.00000 k-point 7 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -45.3698 2.00000 2 -45.3698 2.00000 3 -45.3690 2.00000 4 -45.3690 2.00000 5 -23.4157 2.00000 6 -23.4157 2.00000 7 -23.4150 2.00000 8 -23.4150 2.00000 9 -23.4091 2.00000 10 -23.4091 2.00000 11 -23.4082 2.00000 12 -23.4082 2.00000 13 -23.3999 2.00000 14 -23.3999 2.00000 15 -23.3991 2.00000 16 -23.3991 2.00000 17 -22.8061 2.00000 18 -22.8053 2.00000 19 -22.8040 2.00000 20 -22.8035 2.00000 21 -8.6543 2.00000 22 -8.6455 2.00000 23 -8.6252 2.00000 24 -8.6249 2.00000 25 -8.4774 2.00000 26 -8.4757 2.00000 27 -8.2525 2.00000 28 -8.2513 2.00000 29 -8.2245 2.00000 30 -8.2237 2.00000 31 -8.1301 2.00000 32 -8.1283 2.00000 33 -7.3427 2.00000 34 -7.3376 2.00000 35 -7.2684 2.00000 36 -7.2669 2.00000 37 -7.2463 2.00000 38 -7.2459 2.00000 39 -7.1987 2.00000 40 -7.1977 2.00000 41 -7.1940 2.00000 42 -7.1901 2.00000 43 -6.9294 2.00000 44 -6.9292 2.00000 45 0.1548 2.00000 46 0.1603 2.00000 47 0.1801 2.00000 48 0.1813 2.00000 49 0.7812 2.00000 50 0.7832 2.00000 51 0.8915 2.00000 52 0.8919 2.00000 53 0.9183 2.00000 54 0.9209 2.00000 55 0.9703 2.00000 56 0.9747 2.00000 57 1.1631 2.00000 58 1.1638 2.00000 59 1.2262 2.00000 60 1.2287 2.00000 61 1.3815 2.00000 62 1.3854 2.00000 63 1.4200 2.00000 64 1.4209 2.00000 65 1.4634 2.00000 66 1.4678 2.00000 67 1.4991 2.00000 68 1.5024 2.00000 69 2.7580 2.00000 70 2.7624 2.00000 71 3.0040 2.00001 72 3.0087 2.00002 73 3.0748 2.00012 74 3.0789 2.00014 75 3.1887 2.00224 76 3.1960 2.00263 77 3.2586 2.00927 78 3.2672 2.01083 79 3.3309 2.02908 80 3.3364 2.03127 81 5.9360 -0.00000 82 5.9372 -0.00000 83 5.9554 -0.00000 84 5.9554 -0.00000 85 5.9780 -0.00000 86 5.9788 -0.00000 87 6.1058 -0.00000 88 6.1058 -0.00000 89 6.1674 -0.00000 90 6.1674 -0.00000 91 6.2530 -0.00000 92 6.2553 -0.00000 93 8.0408 -0.00000 94 8.0433 -0.00000 95 8.2934 -0.00000 96 8.2938 -0.00000 97 8.3647 -0.00000 98 8.3677 -0.00000 99 8.5976 -0.00000 100 8.6012 -0.00000 101 8.7057 -0.00000 102 8.7134 -0.00000 103 8.7142 -0.00000 104 8.7147 -0.00000 105 8.7319 -0.00000 106 8.7357 -0.00000 107 9.1233 0.00000 108 9.1315 0.00000 109 9.3573 0.00000 110 9.3583 0.00000 111 9.3751 0.00000 112 9.3799 0.00000 113 9.7079 0.00000 114 9.7094 0.00000 115 10.0466 0.00000 116 10.0531 0.00000 117 10.2558 0.00000 118 10.2593 0.00000 119 10.3890 0.00000 120 10.3909 0.00000 121 11.4699 0.00000 122 11.4751 0.00000 123 11.4839 0.00000 124 11.4852 0.00000 125 11.5164 0.00000 126 11.5196 0.00000 127 11.5809 0.00000 128 11.5916 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -45.3698 2.00000 2 -45.3698 2.00000 3 -45.3690 2.00000 4 -45.3690 2.00000 5 -23.4193 2.00000 6 -23.4193 2.00000 7 -23.4189 2.00000 8 -23.4189 2.00000 9 -23.4089 2.00000 10 -23.4089 2.00000 11 -23.4081 2.00000 12 -23.4081 2.00000 13 -23.3963 2.00000 14 -23.3963 2.00000 15 -23.3958 2.00000 16 -23.3958 2.00000 17 -22.8049 2.00000 18 -22.8048 2.00000 19 -22.8044 2.00000 20 -22.8040 2.00000 21 -8.7794 2.00000 22 -8.7754 2.00000 23 -8.7742 2.00000 24 -8.7726 2.00000 25 -8.3245 2.00000 26 -8.3235 2.00000 27 -8.3221 2.00000 28 -8.3161 2.00000 29 -8.0413 2.00000 30 -8.0383 2.00000 31 -8.0378 2.00000 32 -8.0361 2.00000 33 -7.4894 2.00000 34 -7.4892 2.00000 35 -7.4865 2.00000 36 -7.4856 2.00000 37 -7.1802 2.00000 38 -7.1763 2.00000 39 -7.1761 2.00000 40 -7.1749 2.00000 41 -6.9250 2.00000 42 -6.9231 2.00000 43 -6.9216 2.00000 44 -6.9197 2.00000 45 -0.0445 2.00000 46 -0.0429 2.00000 47 -0.0428 2.00000 48 -0.0419 2.00000 49 0.6266 2.00000 50 0.6273 2.00000 51 0.6281 2.00000 52 0.6291 2.00000 53 0.7723 2.00000 54 0.7751 2.00000 55 0.7752 2.00000 56 0.7756 2.00000 57 1.3325 2.00000 58 1.3372 2.00000 59 1.3382 2.00000 60 1.3390 2.00000 61 1.7411 2.00000 62 1.7426 2.00000 63 1.7441 2.00000 64 1.7457 2.00000 65 2.0835 2.00000 66 2.0841 2.00000 67 2.0867 2.00000 68 2.0873 2.00000 69 2.5164 2.00000 70 2.5173 2.00000 71 2.5173 2.00000 72 2.5188 2.00000 73 2.7121 2.00000 74 2.7146 2.00000 75 2.7160 2.00000 76 2.7179 2.00000 77 3.2588 2.00930 78 3.2604 2.00958 79 3.2610 2.00969 80 3.2620 2.00986 81 5.7521 -0.00000 82 5.7538 -0.00000 83 5.7539 -0.00000 84 5.7545 -0.00000 85 6.1460 -0.00000 86 6.1461 -0.00000 87 6.1472 -0.00000 88 6.1475 -0.00000 89 6.6643 -0.00000 90 6.6655 -0.00000 91 6.6660 -0.00000 92 6.6673 -0.00000 93 7.6831 -0.00000 94 7.6832 -0.00000 95 7.6841 -0.00000 96 7.6849 -0.00000 97 8.5855 -0.00000 98 8.5935 -0.00000 99 8.5947 -0.00000 100 8.5978 -0.00000 101 8.9649 -0.00000 102 8.9666 -0.00000 103 8.9691 -0.00000 104 8.9801 -0.00000 105 9.2387 0.00000 106 9.2426 0.00000 107 9.2428 0.00000 108 9.2529 0.00000 109 9.6190 0.00000 110 9.6192 0.00000 111 9.6206 0.00000 112 9.6219 0.00000 113 9.9443 0.00000 114 9.9500 0.00000 115 9.9534 0.00000 116 9.9569 0.00000 117 10.3100 0.00000 118 10.3130 0.00000 119 10.3131 0.00000 120 10.3277 0.00000 121 11.4273 0.00000 122 11.4351 0.00000 123 11.4363 0.00000 124 11.4372 0.00000 125 11.6476 0.00000 126 11.6492 0.00000 127 11.6532 0.00000 128 11.6537 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 39.520 45.386 -0.002 -0.002 0.002 -0.003 -0.002 0.002 45.386 52.125 -0.002 -0.002 0.002 -0.003 -0.003 0.003 -0.002 -0.002 8.261 -0.000 0.000 11.199 -0.001 0.000 -0.002 -0.002 -0.000 8.265 0.004 -0.001 11.203 0.005 0.002 0.002 0.000 0.004 8.265 0.000 0.005 11.204 -0.003 -0.003 11.199 -0.001 0.000 15.200 -0.001 0.000 -0.002 -0.003 -0.001 11.203 0.005 -0.001 15.206 0.007 0.002 0.003 0.000 0.005 11.204 0.000 0.007 15.207 total augmentation occupancy for first ion, spin component: 1 9.186 -4.929 -0.161 -0.254 0.133 0.058 0.102 -0.048 -4.929 3.010 0.143 0.220 -0.119 -0.047 -0.081 0.040 -0.161 0.143 3.806 0.000 -0.031 -1.064 0.010 0.013 -0.254 0.220 0.000 4.355 0.548 0.009 -1.358 -0.304 0.133 -0.119 -0.031 0.548 4.381 0.012 -0.304 -1.374 0.058 -0.047 -1.064 0.009 0.012 0.319 -0.004 -0.006 0.102 -0.081 0.010 -1.358 -0.304 -0.004 0.452 0.138 -0.048 0.040 0.013 -0.304 -1.374 -0.006 0.138 0.460 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 565.26314 565.26314 565.26314 Ewald -3052.50397 -2954.83841 -3033.49879 0.00000 0.00000 1.76998 Hartree 685.71995 737.87290 690.90115 -0.00000 -0.00000 1.07764 E(xc) -591.95984 -591.72592 -591.90575 -0.00000 0.00000 0.00153 Local -508.77810 -657.78288 -532.21101 0.00000 0.00000 -2.82197 n-local 708.71089 709.73048 710.24605 -0.00000 0.00000 -0.00368 augment -226.13410 -225.89804 -226.58308 0.00000 0.00000 0.00055 Kinetic 2418.74123 2415.14346 2416.41876 -0.00000 0.00000 0.00260 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.9408048 -2.2352624 -1.3695251 0.0000000 0.0000000 0.0266536 in kB -2.9675827 -7.0506934 -4.3198963 0.0000000 0.0000000 0.0840736 external PRESSURE = -4.7793908 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 258.69 volume of cell : 507.93 direct lattice vectors reciprocal lattice vectors 7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000 0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000 0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465 length of vectors 7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.122E+02 -.130E+02 -.188E+02 -.124E+02 0.133E+02 0.189E+02 0.259E+00 -.292E+00 -.115E+00 -.276E-04 0.381E-04 -.389E-05 -.120E+02 0.130E+02 -.186E+02 0.123E+02 -.133E+02 0.187E+02 -.263E+00 0.285E+00 -.116E+00 0.434E-05 0.283E-04 0.821E-05 -.127E+02 -.130E+02 0.188E+02 0.129E+02 0.133E+02 -.189E+02 -.252E+00 -.273E+00 0.102E+00 -.214E-04 -.245E-04 0.501E-04 0.124E+02 0.127E+02 0.189E+02 -.127E+02 -.130E+02 -.190E+02 0.263E+00 0.289E+00 0.113E+00 0.724E-05 -.495E-04 -.493E-04 -.127E+02 0.130E+02 0.188E+02 0.129E+02 -.133E+02 -.189E+02 -.252E+00 0.273E+00 0.102E+00 -.214E-04 0.245E-04 0.501E-04 0.124E+02 -.127E+02 0.189E+02 -.127E+02 0.130E+02 -.190E+02 0.263E+00 -.289E+00 0.113E+00 0.724E-05 0.495E-04 -.493E-04 0.122E+02 0.130E+02 -.188E+02 -.124E+02 -.133E+02 0.189E+02 0.259E+00 0.292E+00 -.115E+00 -.276E-04 -.381E-04 -.389E-05 -.120E+02 -.130E+02 -.186E+02 0.123E+02 0.133E+02 0.187E+02 -.263E+00 -.285E+00 -.116E+00 0.434E-05 -.283E-04 0.821E-05 -.124E+02 0.343E-12 -.283E+02 0.125E+02 -.126E-13 0.285E+02 -.600E-01 0.000E+00 -.279E+00 -.737E-05 -.214E-13 -.921E-04 0.125E+02 -.385E-12 -.301E+02 -.126E+02 0.102E-14 0.303E+02 0.533E-01 0.000E+00 -.258E+00 -.163E-04 -.216E-13 0.302E-04 0.125E+02 0.287E-12 0.301E+02 -.126E+02 0.355E-14 -.304E+02 0.557E-01 0.000E+00 0.257E+00 0.152E-04 -.341E-13 0.555E-06 -.127E+02 0.861E-12 0.296E+02 0.127E+02 -.266E-14 -.298E+02 -.509E-01 0.000E+00 0.243E+00 -.519E-04 -.279E-13 0.564E-04 -.609E-02 -.599E-01 0.973E+00 0.747E-02 0.553E-01 -.995E+00 -.243E-03 0.302E-02 0.452E-02 0.149E-04 -.735E-04 0.137E-04 -.120E-02 0.175E-01 -.420E+00 0.739E-02 -.184E-01 0.440E+00 -.213E-02 0.830E-03 -.592E-02 -.540E-05 -.748E-04 0.125E-03 -.609E-02 0.599E-01 0.973E+00 0.747E-02 -.553E-01 -.995E+00 -.243E-03 -.302E-02 0.452E-02 0.149E-04 0.735E-04 0.137E-04 -.120E-02 -.175E-01 -.420E+00 0.739E-02 0.184E-01 0.440E+00 -.213E-02 -.830E-03 -.592E-02 -.540E-05 0.748E-04 0.125E-03 0.318E+02 -.676E-13 0.955E+01 -.314E+02 -.158E-13 -.947E+01 -.386E+00 0.000E+00 -.193E-01 0.920E-04 -.208E-13 0.198E-03 -.316E+02 0.327E-12 0.131E+02 0.312E+02 0.337E-14 -.130E+02 0.373E+00 0.000E+00 -.917E-01 -.518E-05 -.222E-13 -.840E-04 -.316E+02 0.124E-11 -.132E+02 0.312E+02 0.163E-13 0.131E+02 0.376E+00 0.000E+00 0.937E-01 0.251E-04 0.176E-14 0.469E-04 0.315E+02 0.124E-11 -.124E+02 -.312E+02 -.324E-13 0.123E+02 -.371E+00 0.000E+00 0.103E+00 0.350E-04 0.336E-16 -.173E-03 ----------------------------------------------------------------------------------------------- 0.396E-03 0.841E-11 -.143E-01 -.107E-13 -.363E-14 0.355E-14 0.881E-03 -.108E-18 0.150E-01 0.308E-04 0.143E-12 0.271E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.51317 5.36919 5.56779 -0.008875 -0.000840 -0.006784 2.07020 4.67217 2.03869 0.004683 -0.000382 -0.008423 5.65357 0.34851 1.49040 0.011603 0.007644 -0.001023 5.09654 9.69285 5.01949 -0.005096 0.001586 0.005010 5.65357 4.67217 1.49040 0.011603 -0.007644 -0.001023 5.09654 5.36919 5.01949 -0.005096 -0.001586 0.005010 1.51317 9.69285 5.56779 -0.008875 0.000840 -0.006784 2.07020 0.34851 2.03869 0.004683 0.000382 -0.008423 7.11856 2.51034 3.98833 -0.000288 -0.000000 -0.019663 3.63155 7.53102 0.45924 -0.003959 -0.000000 -0.002241 0.04818 7.53102 3.06986 -0.003136 -0.000000 0.001313 3.53519 2.51034 6.59895 0.005970 -0.000000 -0.004240 0.00000 0.00000 3.52909 0.001083 -0.001688 -0.018343 3.58337 0.00000 0.00000 0.003987 -0.000182 0.013844 0.00000 5.02068 3.52909 0.001083 0.001688 -0.018343 3.58337 5.02068 0.00000 0.003987 0.000182 0.013844 0.35256 2.51034 0.06054 0.008279 -0.000000 0.065201 3.23081 7.53102 3.60964 -0.019339 -0.000000 -0.002798 6.81418 7.53102 6.97764 -0.020653 -0.000000 0.001961 3.93593 2.51034 3.44855 0.018357 -0.000000 -0.008094 ----------------------------------------------------------------------------------- total drift: 0.001308 0.000000 0.000947 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -127.5050704474 eV energy without entropy= -127.5402729334 energy(sigma->0) = -127.51680461 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 10.5 % volume of typ 2: 10.1 % volume of typ 3: 25.6 % total charge # of ion s p d tot ------------------------------------------ 1 1.153 2.115 0.010 3.278 2 1.153 2.115 0.010 3.278 3 1.153 2.115 0.010 3.278 4 1.153 2.115 0.010 3.278 5 1.153 2.115 0.010 3.278 6 1.153 2.115 0.010 3.278 7 1.153 2.115 0.010 3.278 8 1.153 2.115 0.010 3.278 9 1.154 2.117 0.011 3.283 10 1.154 2.116 0.011 3.282 11 1.154 2.116 0.011 3.282 12 1.154 2.116 0.011 3.282 13 2.095 5.992 1.430 9.517 14 2.095 5.992 1.430 9.517 15 2.095 5.992 1.430 9.517 16 2.095 5.992 1.430 9.517 17 2.018 5.843 0.479 8.339 18 2.017 5.843 0.479 8.339 19 2.017 5.843 0.479 8.339 20 2.018 5.843 0.479 8.339 -------------------------------------------------- tot 30.29 72.73 7.76 110.78 total amount of memory used by VASP MPI-rank0 37108. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3106. kBytes fftplans : 801. kBytes grid : 1580. kBytes one-center: 311. kBytes wavefun : 1310. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 18.332 User time (sec): 17.789 System time (sec): 0.543 Elapsed time (sec): 22.199 Maximum memory used (kb): 77704. Average memory used (kb): N/A Minor page faults: 7668 Major page faults: 57 Voluntary context switches: 67851