Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54: 6 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 30 8 1458 1094 171 Max 37 31 9 1465 1109 177 Sum 1327 1095 323 52625 39633 6311 bravais-lattice index = 14 lattice parameter (alat) = 6.3060 a.u. unit-cell volume = 534.9659 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.306016 celldm(2)= 1.292478 celldm(3)= 1.650584 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.292478 0.000000 ) a(3) = ( 0.000000 0.000000 1.650584 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.773707 -0.000000 ) b(3) = ( 0.000000 0.000000 0.605846 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6462391 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8252922 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6462391 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8252922 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6462391 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8252922 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6462391 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8252922 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041667 k( 2) = ( 0.0000000 0.0000000 0.1211692), wk = 0.0083333 k( 3) = ( 0.0000000 0.0000000 0.2423384), wk = 0.0083333 k( 4) = ( 0.0000000 0.1289512 -0.0000000), wk = 0.0083333 k( 5) = ( 0.0000000 0.1289512 0.1211692), wk = 0.0166667 k( 6) = ( 0.0000000 0.1289512 0.2423384), wk = 0.0166667 k( 7) = ( 0.0000000 0.2579025 -0.0000000), wk = 0.0083333 k( 8) = ( 0.0000000 0.2579025 0.1211692), wk = 0.0166667 k( 9) = ( 0.0000000 0.2579025 0.2423384), wk = 0.0166667 k( 10) = ( 0.0000000 -0.3868537 0.0000000), wk = 0.0041667 k( 11) = ( 0.0000000 -0.3868537 0.1211692), wk = 0.0083333 k( 12) = ( 0.0000000 -0.3868537 0.2423384), wk = 0.0083333 k( 13) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0083333 k( 14) = ( 0.1250000 -0.0000000 0.1211692), wk = 0.0166667 k( 15) = ( 0.1250000 -0.0000000 0.2423384), wk = 0.0166667 k( 16) = ( 0.1250000 0.1289512 -0.0000000), wk = 0.0166667 k( 17) = ( 0.1250000 0.1289512 0.1211692), wk = 0.0333333 k( 18) = ( 0.1250000 0.1289512 0.2423384), wk = 0.0333333 k( 19) = ( 0.1250000 0.2579025 -0.0000000), wk = 0.0166667 k( 20) = ( 0.1250000 0.2579025 0.1211692), wk = 0.0333333 k( 21) = ( 0.1250000 0.2579025 0.2423384), wk = 0.0333333 k( 22) = ( 0.1250000 -0.3868537 0.0000000), wk = 0.0083333 k( 23) = ( 0.1250000 -0.3868537 0.1211692), wk = 0.0166667 k( 24) = ( 0.1250000 -0.3868537 0.2423384), wk = 0.0166667 k( 25) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0083333 k( 26) = ( 0.2500000 -0.0000000 0.1211692), wk = 0.0166667 k( 27) = ( 0.2500000 -0.0000000 0.2423384), wk = 0.0166667 k( 28) = ( 0.2500000 0.1289512 -0.0000000), wk = 0.0166667 k( 29) = ( 0.2500000 0.1289512 0.1211692), wk = 0.0333333 k( 30) = ( 0.2500000 0.1289512 0.2423384), wk = 0.0333333 k( 31) = ( 0.2500000 0.2579025 -0.0000000), wk = 0.0166667 k( 32) = ( 0.2500000 0.2579025 0.1211692), wk = 0.0333333 k( 33) = ( 0.2500000 0.2579025 0.2423384), wk = 0.0333333 k( 34) = ( 0.2500000 -0.3868537 0.0000000), wk = 0.0083333 k( 35) = ( 0.2500000 -0.3868537 0.1211692), wk = 0.0166667 k( 36) = ( 0.2500000 -0.3868537 0.2423384), wk = 0.0166667 k( 37) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0083333 k( 38) = ( 0.3750000 -0.0000000 0.1211692), wk = 0.0166667 k( 39) = ( 0.3750000 -0.0000000 0.2423384), wk = 0.0166667 k( 40) = ( 0.3750000 0.1289512 -0.0000000), wk = 0.0166667 k( 41) = ( 0.3750000 0.1289512 0.1211692), wk = 0.0333333 k( 42) = ( 0.3750000 0.1289512 0.2423384), wk = 0.0333333 k( 43) = ( 0.3750000 0.2579025 -0.0000000), wk = 0.0166667 k( 44) = ( 0.3750000 0.2579025 0.1211692), wk = 0.0333333 k( 45) = ( 0.3750000 0.2579025 0.2423384), wk = 0.0333333 k( 46) = ( 0.3750000 -0.3868537 0.0000000), wk = 0.0083333 k( 47) = ( 0.3750000 -0.3868537 0.1211692), wk = 0.0166667 k( 48) = ( 0.3750000 -0.3868537 0.2423384), wk = 0.0166667 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0041667 k( 50) = ( -0.5000000 0.0000000 0.1211692), wk = 0.0083333 k( 51) = ( -0.5000000 0.0000000 0.2423384), wk = 0.0083333 k( 52) = ( -0.5000000 0.1289512 0.0000000), wk = 0.0083333 k( 53) = ( -0.5000000 0.1289512 0.1211692), wk = 0.0166667 k( 54) = ( -0.5000000 0.1289512 0.2423384), wk = 0.0166667 k( 55) = ( -0.5000000 0.2579025 0.0000000), wk = 0.0083333 k( 56) = ( -0.5000000 0.2579025 0.1211692), wk = 0.0166667 k( 57) = ( -0.5000000 0.2579025 0.2423384), wk = 0.0166667 k( 58) = ( -0.5000000 -0.3868537 0.0000000), wk = 0.0041667 k( 59) = ( -0.5000000 -0.3868537 0.1211692), wk = 0.0083333 k( 60) = ( -0.5000000 -0.3868537 0.2423384), wk = 0.0083333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041667 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0083333 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0083333 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0083333 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0166667 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0166667 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0083333 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0166667 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0166667 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0041667 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0083333 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0083333 k( 13) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0083333 k( 14) = ( 0.1250000 0.0000000 0.2000000), wk = 0.0166667 k( 15) = ( 0.1250000 0.0000000 0.4000000), wk = 0.0166667 k( 16) = ( 0.1250000 0.1666667 -0.0000000), wk = 0.0166667 k( 17) = ( 0.1250000 0.1666667 0.2000000), wk = 0.0333333 k( 18) = ( 0.1250000 0.1666667 0.4000000), wk = 0.0333333 k( 19) = ( 0.1250000 0.3333333 -0.0000000), wk = 0.0166667 k( 20) = ( 0.1250000 0.3333333 0.2000000), wk = 0.0333333 k( 21) = ( 0.1250000 0.3333333 0.4000000), wk = 0.0333333 k( 22) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0083333 k( 23) = ( 0.1250000 -0.5000000 0.2000000), wk = 0.0166667 k( 24) = ( 0.1250000 -0.5000000 0.4000000), wk = 0.0166667 k( 25) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0083333 k( 26) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0166667 k( 27) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0166667 k( 28) = ( 0.2500000 0.1666667 -0.0000000), wk = 0.0166667 k( 29) = ( 0.2500000 0.1666667 0.2000000), wk = 0.0333333 k( 30) = ( 0.2500000 0.1666667 0.4000000), wk = 0.0333333 k( 31) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.0166667 k( 32) = ( 0.2500000 0.3333333 0.2000000), wk = 0.0333333 k( 33) = ( 0.2500000 0.3333333 0.4000000), wk = 0.0333333 k( 34) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0083333 k( 35) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0166667 k( 36) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0166667 k( 37) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0083333 k( 38) = ( 0.3750000 -0.0000000 0.2000000), wk = 0.0166667 k( 39) = ( 0.3750000 -0.0000000 0.4000000), wk = 0.0166667 k( 40) = ( 0.3750000 0.1666667 0.0000000), wk = 0.0166667 k( 41) = ( 0.3750000 0.1666667 0.2000000), wk = 0.0333333 k( 42) = ( 0.3750000 0.1666667 0.4000000), wk = 0.0333333 k( 43) = ( 0.3750000 0.3333333 0.0000000), wk = 0.0166667 k( 44) = ( 0.3750000 0.3333333 0.2000000), wk = 0.0333333 k( 45) = ( 0.3750000 0.3333333 0.4000000), wk = 0.0333333 k( 46) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0083333 k( 47) = ( 0.3750000 -0.5000000 0.2000000), wk = 0.0166667 k( 48) = ( 0.3750000 -0.5000000 0.4000000), wk = 0.0166667 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0041667 k( 50) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0083333 k( 51) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0083333 k( 52) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0083333 k( 53) = ( -0.5000000 0.1666667 0.2000000), wk = 0.0166667 k( 54) = ( -0.5000000 0.1666667 0.4000000), wk = 0.0166667 k( 55) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0083333 k( 56) = ( -0.5000000 0.3333333 0.2000000), wk = 0.0166667 k( 57) = ( -0.5000000 0.3333333 0.4000000), wk = 0.0166667 k( 58) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0041667 k( 59) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0083333 k( 60) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0083333 Dense grid: 52625 G-vectors FFT dimensions: ( 40, 48, 60) Smooth grid: 39633 G-vectors FFT dimensions: ( 36, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 300, 50) NL pseudopotentials 0.19 Mb ( 150, 84) Each V/rho on FFT grid 0.06 Mb ( 3840) Each G-vector array 0.01 Mb ( 1465) G-vector shells 0.01 Mb ( 751) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.92 Mb ( 300, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.13 Mb ( 84, 2, 50) Arrays for rho mixing 0.47 Mb ( 3840, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 41.98741, renormalised to 42.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 22.8 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.95E-04, avg # of iterations = 2.9 total cpu time spent up to now is 12.5 secs total energy = -323.92336557 Ry Harris-Foulkes estimate = -324.12661251 Ry estimated scf accuracy < 0.34898378 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-04, avg # of iterations = 3.6 total cpu time spent up to now is 19.1 secs total energy = -323.99844024 Ry Harris-Foulkes estimate = -324.05028062 Ry estimated scf accuracy < 0.09642643 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-04, avg # of iterations = 4.3 total cpu time spent up to now is 25.1 secs total energy = -324.01958413 Ry Harris-Foulkes estimate = -324.02028327 Ry estimated scf accuracy < 0.00381880 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-06, avg # of iterations = 5.4 total cpu time spent up to now is 32.3 secs total energy = -324.02266983 Ry Harris-Foulkes estimate = -324.02359110 Ry estimated scf accuracy < 0.00284774 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-06, avg # of iterations = 1.3 total cpu time spent up to now is 36.3 secs total energy = -324.02276951 Ry Harris-Foulkes estimate = -324.02300285 Ry estimated scf accuracy < 0.00053810 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 3.8 total cpu time spent up to now is 43.0 secs total energy = -324.02303154 Ry Harris-Foulkes estimate = -324.02310980 Ry estimated scf accuracy < 0.00014760 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-07, avg # of iterations = 3.2 total cpu time spent up to now is 47.9 secs total energy = -324.02305011 Ry Harris-Foulkes estimate = -324.02305322 Ry estimated scf accuracy < 0.00000498 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 4.0 total cpu time spent up to now is 55.2 secs total energy = -324.02306264 Ry Harris-Foulkes estimate = -324.02307087 Ry estimated scf accuracy < 0.00001929 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 3.2 total cpu time spent up to now is 61.4 secs total energy = -324.02306440 Ry Harris-Foulkes estimate = -324.02306486 Ry estimated scf accuracy < 0.00000110 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-09, avg # of iterations = 1.2 total cpu time spent up to now is 65.3 secs total energy = -324.02306431 Ry Harris-Foulkes estimate = -324.02306446 Ry estimated scf accuracy < 0.00000028 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-10, avg # of iterations = 3.7 total cpu time spent up to now is 71.4 secs total energy = -324.02306452 Ry Harris-Foulkes estimate = -324.02306455 Ry estimated scf accuracy < 0.00000009 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-10, avg # of iterations = 1.3 total cpu time spent up to now is 75.3 secs total energy = -324.02306450 Ry Harris-Foulkes estimate = -324.02306452 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.19E-11, avg # of iterations = 3.0 total cpu time spent up to now is 81.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4967 PWs) bands (ev): -47.1350 -47.1350 -47.1331 -47.1331 -20.5244 -20.5244 -20.4029 -20.4029 -19.2143 -19.2143 -19.1832 -19.1832 -19.0517 -19.0517 -19.0158 -19.0158 -19.0110 -19.0110 -18.9946 -18.9946 -11.0885 -11.0885 -10.9581 -10.9581 -3.9478 -3.9478 -3.3815 -3.3815 -2.4206 -2.4206 -2.1241 -2.1241 -2.0578 -2.0578 -1.7590 -1.7590 2.0678 2.0678 3.0052 3.0052 3.1322 3.1322 3.2649 3.2649 8.1103 8.1103 9.3282 9.3282 10.1404 10.1404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9910 0.9910 0.0096 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1212 ( 4967 PWs) bands (ev): -47.1348 -47.1348 -47.1333 -47.1333 -20.5257 -20.5257 -20.4293 -20.4293 -19.2035 -19.2035 -19.1798 -19.1798 -19.0381 -19.0381 -19.0109 -19.0109 -19.0092 -19.0092 -18.9890 -18.9890 -11.0896 -11.0896 -10.9836 -10.9836 -3.9226 -3.9226 -3.4767 -3.4767 -2.3454 -2.3454 -2.1150 -2.1150 -2.0317 -2.0317 -1.7902 -1.7902 2.1809 2.1809 2.9418 2.9418 3.1483 3.1483 3.2556 3.2556 8.0281 8.0281 8.9376 8.9376 10.4511 10.4511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2423 ( 4975 PWs) bands (ev): -47.1344 -47.1344 -47.1337 -47.1337 -20.5170 -20.5170 -20.4812 -20.4812 -19.1865 -19.1865 -19.1783 -19.1783 -19.0208 -19.0208 -19.0137 -19.0137 -18.9887 -18.9887 -18.9790 -18.9790 -11.0784 -11.0784 -11.0377 -11.0377 -3.8321 -3.8321 -3.6675 -3.6675 -2.2104 -2.2104 -2.1264 -2.1264 -1.9610 -1.9610 -1.8689 -1.8689 2.4550 2.4550 2.7473 2.7473 3.1871 3.1871 3.2279 3.2279 8.0270 8.0270 8.3483 8.3483 11.1298 11.1298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1290-0.0000 ( 4961 PWs) bands (ev): -47.1349 -47.1349 -47.1332 -47.1332 -20.5324 -20.5324 -20.4293 -20.4293 -19.2017 -19.2017 -19.1759 -19.1759 -19.0360 -19.0360 -19.0126 -19.0126 -18.9972 -18.9972 -18.9931 -18.9931 -11.1100 -11.1100 -10.9997 -10.9997 -3.9295 -3.9295 -3.3799 -3.3799 -2.3767 -2.3767 -2.2019 -2.2019 -2.0429 -2.0429 -1.7840 -1.7840 2.2385 2.2385 3.0533 3.0533 3.1455 3.1455 3.2604 3.2604 7.8619 7.8619 9.8043 9.8043 9.8902 9.8902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7632 0.7632 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1290 0.1212 ( 4965 PWs) bands (ev): -47.1347 -47.1347 -47.1333 -47.1333 -20.5352 -20.5352 -20.4533 -20.4533 -19.1919 -19.1919 -19.1721 -19.1721 -19.0248 -19.0248 -19.0058 -19.0058 -18.9994 -18.9994 -18.9831 -18.9831 -11.1136 -11.1136 -11.0240 -11.0240 -3.8935 -3.8935 -3.4380 -3.4380 -2.3758 -2.3758 -2.1760 -2.1760 -2.0200 -2.0200 -1.8107 -1.8107 2.3396 2.3396 3.0027 3.0027 3.1586 3.1586 3.2518 3.2518 7.8653 7.8653 9.3378 9.3378 10.1736 10.1736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9925 0.9925 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1290 0.2423 ( 4979 PWs) bands (ev): -47.1343 -47.1343 -47.1338 -47.1338 -20.5304 -20.5304 -20.4999 -20.4999 -19.1767 -19.1767 -19.1697 -19.1697 -19.0129 -19.0129 -19.0067 -19.0067 -18.9789 -18.9789 -18.9701 -18.9701 -11.1085 -11.1085 -11.0740 -11.0740 -3.7780 -3.7780 -3.5994 -3.5994 -2.2987 -2.2987 -2.1993 -2.1993 -1.9584 -1.9584 -1.8785 -1.8785 2.5833 2.5833 2.8391 2.8391 3.1912 3.1912 3.2268 3.2268 8.0499 8.0499 8.5736 8.5736 10.8985 10.8985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2579-0.0000 ( 4955 PWs) bands (ev): -47.1345 -47.1345 -47.1335 -47.1335 -20.5422 -20.5422 -20.4848 -20.4848 -19.1811 -19.1811 -19.1670 -19.1670 -19.0179 -19.0179 -19.0075 -19.0075 -18.9721 -18.9721 -18.9657 -18.9657 -11.1480 -11.1480 -11.0873 -11.0873 -3.8378 -3.8378 -3.4540 -3.4540 -2.3132 -2.3132 -2.3029 -2.3029 -1.9976 -1.9976 -1.8485 -1.8485 2.6205 2.6205 3.1003 3.1003 3.1784 3.1784 3.2448 3.2448 7.7799 7.7799 9.0275 9.0275 10.9284 10.9284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0924 0.0924 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2579 0.1212 ( 4948 PWs) bands (ev): -47.1343 -47.1343 -47.1336 -47.1336 -20.5489 -20.5489 -20.5032 -20.5032 -19.1732 -19.1732 -19.1622 -19.1622 -19.0122 -19.0122 -19.0032 -19.0032 -18.9657 -18.9657 -18.9566 -18.9566 -11.1575 -11.1575 -11.1081 -11.1081 -3.7797 -3.7797 -3.4300 -3.4300 -2.4420 -2.4420 -2.2736 -2.2736 -1.9842 -1.9842 -1.8635 -1.8635 2.6940 2.6940 3.0869 3.0869 3.1849 3.1849 3.2388 3.2388 7.8939 7.8939 9.1928 9.1928 10.3994 10.3994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2143 0.2143 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2579 0.2423 ( 4945 PWs) bands (ev): -47.1341 -47.1341 -47.1338 -47.1338 -20.5543 -20.5543 -20.5373 -20.5373 -19.1613 -19.1613 -19.1573 -19.1573 -19.0046 -19.0046 -19.0009 -19.0009 -18.9465 -18.9465 -18.9420 -18.9420 -11.1668 -11.1668 -11.1478 -11.1478 -3.6247 -3.6247 -3.4637 -3.4637 -2.4892 -2.4892 -2.3753 -2.3753 -1.9483 -1.9483 -1.9023 -1.9023 2.8618 2.8618 3.0148 3.0148 3.2019 3.2019 3.2226 3.2226 8.2982 8.2982 8.9610 8.9610 10.3579 10.3579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9820 0.9820 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3869 0.0000 ( 4982 PWs) bands (ev): -47.1340 -47.1340 -47.1340 -47.1340 -20.5291 -20.5291 -20.5291 -20.5291 -19.1687 -19.1687 -19.1687 -19.1687 -19.0110 -19.0110 -19.0110 -19.0110 -18.9506 -18.9506 -18.9506 -18.9506 -11.1489 -11.1489 -11.1489 -11.1489 -3.6501 -3.6501 -3.6501 -3.6501 -2.3072 -2.3072 -2.3072 -2.3072 -1.9278 -1.9278 -1.9278 -1.9278 2.9654 2.9654 2.9654 2.9654 3.2153 3.2153 3.2153 3.2153 8.2188 8.2188 8.2188 8.2188 11.9826 11.9826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3869 0.1212 ( 4944 PWs) bands (ev): -47.1339 -47.1339 -47.1339 -47.1339 -20.5413 -20.5413 -20.5413 -20.5413 -19.1624 -19.1624 -19.1624 -19.1624 -19.0065 -19.0065 -19.0065 -19.0065 -18.9423 -18.9423 -18.9423 -18.9423 -11.1646 -11.1646 -11.1646 -11.1646 -3.5844 -3.5844 -3.5844 -3.5844 -2.3878 -2.3878 -2.3878 -2.3878 -1.9281 -1.9281 -1.9281 -1.9281 3.0002 3.0002 3.0002 3.0002 3.2149 3.2149 3.2149 3.2149 8.3910 8.3910 8.3910 8.3910 11.3574 11.3574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9938 0.9938 0.9938 0.9938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3869 0.2423 ( 4932 PWs) bands (ev): -47.1339 -47.1339 -47.1339 -47.1339 -20.5605 -20.5605 -20.5605 -20.5605 -19.1541 -19.1541 -19.1541 -19.1541 -19.0012 -19.0012 -19.0012 -19.0012 -18.9260 -18.9260 -18.9260 -18.9260 -11.1902 -11.1902 -11.1902 -11.1902 -3.4568 -3.4568 -3.4568 -3.4568 -2.5390 -2.5390 -2.5390 -2.5390 -1.9287 -1.9287 -1.9287 -1.9287 3.0554 3.0554 3.0554 3.0554 3.2142 3.2142 3.2142 3.2142 8.7954 8.7954 8.7954 8.7954 10.4600 10.4600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7335 0.7335 0.7335 0.7335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 4963 PWs) bands (ev): -47.1345 -47.1345 -47.1326 -47.1326 -20.5193 -20.5193 -20.4070 -20.4070 -19.2106 -19.2106 -19.1822 -19.1822 -19.0477 -19.0477 -19.0145 -19.0145 -19.0093 -19.0093 -18.9943 -18.9943 -11.0767 -11.0767 -10.9562 -10.9562 -3.9279 -3.9279 -3.3761 -3.3761 -2.4002 -2.4002 -2.1962 -2.1962 -2.1214 -2.1214 -1.8886 -1.8886 2.1317 2.1317 2.9963 2.9963 3.0443 3.0443 3.1674 3.1674 8.3687 8.3687 9.3690 9.3690 10.1257 10.1257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9953 0.8617 0.8617 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1212 ( 4961 PWs) bands (ev): -47.1343 -47.1343 -47.1328 -47.1328 -20.5215 -20.5215 -20.4322 -20.4322 -19.2006 -19.2006 -19.1787 -19.1787 -19.0362 -19.0362 -19.0120 -19.0120 -19.0046 -19.0046 -18.9867 -18.9867 -11.0788 -11.0788 -10.9808 -10.9808 -3.8986 -3.8986 -3.4581 -3.4581 -2.3657 -2.3657 -2.1446 -2.1446 -2.1215 -2.1215 -1.9157 -1.9157 2.2385 2.2385 2.9393 2.9393 3.0579 3.0579 3.1562 3.1562 8.2783 8.2783 9.0517 9.0517 10.4499 10.4499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.6962 0.6962 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.2423 ( 4959 PWs) bands (ev): -47.1338 -47.1338 -47.1333 -47.1333 -20.5147 -20.5147 -20.4816 -20.4816 -19.1851 -19.1851 -19.1766 -19.1766 -19.0224 -19.0224 -19.0145 -19.0145 -18.9828 -18.9828 -18.9743 -18.9743 -11.0702 -11.0702 -11.0326 -11.0326 -3.8008 -3.8008 -3.6357 -3.6357 -2.2713 -2.2713 -2.1678 -2.1678 -2.0466 -2.0466 -1.9715 -1.9715 2.4952 2.4952 2.7642 2.7642 3.0898 3.0898 3.1270 3.1270 8.2622 8.2622 8.5434 8.5434 11.1512 11.1512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1810 0.1810 0.0141 0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1290-0.0000 ( 4950 PWs) bands (ev): -47.1343 -47.1343 -47.1327 -47.1327 -20.5231 -20.5231 -20.4272 -20.4272 -19.2020 -19.2020 -19.1774 -19.1774 -19.0392 -19.0392 -19.0119 -19.0119 -18.9993 -18.9993 -18.9895 -18.9895 -11.0952 -11.0952 -10.9928 -10.9928 -3.9042 -3.9042 -3.3732 -3.3732 -2.3625 -2.3625 -2.2191 -2.2191 -2.1539 -2.1539 -1.9117 -1.9117 2.2871 2.2871 3.0356 3.0356 3.0564 3.0564 3.1553 3.1553 8.0993 8.0993 9.8569 9.8569 9.9567 9.9567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9218 0.9218 0.7194 0.7194 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1290 0.1212 ( 4961 PWs) bands (ev): -47.1342 -47.1342 -47.1329 -47.1329 -20.5266 -20.5266 -20.4503 -20.4503 -19.1928 -19.1928 -19.1738 -19.1738 -19.0295 -19.0295 -19.0091 -19.0091 -18.9948 -18.9948 -18.9804 -18.9804 -11.0995 -11.0995 -11.0163 -11.0163 -3.8660 -3.8660 -3.4253 -3.4253 -2.3737 -2.3737 -2.2016 -2.2016 -2.1265 -2.1265 -1.9330 -1.9330 2.3835 2.3835 2.9967 2.9967 3.0658 3.0658 3.1438 3.1438 8.1018 8.1018 9.4214 9.4214 10.2790 10.2790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.5622 0.5622 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1290 0.2423 ( 4954 PWs) bands (ev): -47.1338 -47.1338 -47.1333 -47.1333 -20.5234 -20.5234 -20.4951 -20.4951 -19.1784 -19.1784 -19.1711 -19.1711 -19.0178 -19.0178 -19.0109 -19.0109 -18.9734 -18.9734 -18.9664 -18.9664 -11.0963 -11.0963 -11.0643 -11.0643 -3.7488 -3.7488 -3.5754 -3.5754 -2.3210 -2.3210 -2.2275 -2.2275 -2.0676 -2.0676 -1.9883 -1.9883 2.6138 2.6138 2.8511 2.8511 3.0924 3.0924 3.1214 3.1214 8.2675 8.2675 8.7400 8.7400 10.9930 10.9930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1536 0.1536 0.0211 0.0211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2579-0.0000 ( 4946 PWs) bands (ev): -47.1339 -47.1339 -47.1330 -47.1330 -20.5253 -20.5253 -20.4712 -20.4712 -19.1864 -19.1864 -19.1713 -19.1713 -19.0270 -19.0270 -19.0103 -19.0103 -18.9767 -18.9767 -18.9707 -18.9707 -11.1273 -11.1273 -11.0704 -11.0704 -3.8048 -3.8048 -3.4364 -3.4364 -2.3167 -2.3167 -2.3111 -2.3111 -2.1079 -2.1079 -1.9694 -1.9694 2.6278 2.6278 3.0384 3.0384 3.0822 3.0822 3.1718 3.1718 8.0107 8.0107 9.1712 9.1712 11.0026 11.0026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9058 0.9058 0.2775 0.2775 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2579 0.1212 ( 4949 PWs) bands (ev): -47.1338 -47.1338 -47.1331 -47.1331 -20.5324 -20.5324 -20.4894 -20.4894 -19.1787 -19.1787 -19.1669 -19.1669 -19.0202 -19.0202 -19.0077 -19.0077 -18.9691 -18.9691 -18.9616 -18.9616 -11.1368 -11.1368 -11.0906 -11.0906 -3.7495 -3.7495 -3.4192 -3.4192 -2.4251 -2.4251 -2.2888 -2.2888 -2.1050 -2.1050 -1.9785 -1.9785 2.7011 2.7011 3.0510 3.0510 3.0882 3.0882 3.1480 3.1480 8.1125 8.1125 9.2836 9.2836 10.5848 10.5848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7922 0.7922 0.1982 0.1982 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2579 0.2423 ( 4945 PWs) bands (ev): -47.1336 -47.1336 -47.1333 -47.1333 -20.5388 -20.5388 -20.5228 -20.5228 -19.1669 -19.1669 -19.1625 -19.1625 -19.0112 -19.0112 -19.0069 -19.0069 -18.9499 -18.9499 -18.9462 -18.9462 -11.1466 -11.1466 -11.1288 -11.1288 -3.6043 -3.6043 -3.4555 -3.4555 -2.4721 -2.4721 -2.3773 -2.3773 -2.0716 -2.0716 -2.0172 -2.0172 2.8685 2.8685 3.0194 3.0194 3.1006 3.1006 3.1088 3.1088 8.4705 8.4705 9.0463 9.0463 10.5936 10.5936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9749 0.9749 0.0902 0.0902 0.0517 0.0517 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3869 0.0000 ( 4952 PWs) bands (ev): -47.1335 -47.1335 -47.1335 -47.1335 -20.5094 -20.5094 -20.5094 -20.5094 -19.1780 -19.1780 -19.1709 -19.1709 -19.0219 -19.0219 -19.0118 -19.0118 -18.9624 -18.9624 -18.9598 -18.9598 -11.1264 -11.1264 -11.1258 -11.1258 -3.6189 -3.6189 -3.6186 -3.6186 -2.3220 -2.3220 -2.3167 -2.3167 -2.0423 -2.0423 -2.0355 -2.0355 2.9032 2.9032 2.9193 2.9193 3.1358 3.1358 3.1528 3.1528 8.4195 8.4195 8.4219 8.4219 12.0698 12.0718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0074 0.0074 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3869 0.1212 ( 4944 PWs) bands (ev): -47.1334 -47.1334 -47.1334 -47.1334 -20.5218 -20.5218 -20.5218 -20.5218 -19.1713 -19.1713 -19.1657 -19.1657 -19.0160 -19.0160 -19.0090 -19.0090 -18.9531 -18.9531 -18.9519 -18.9519 -11.1417 -11.1417 -11.1412 -11.1412 -3.5610 -3.5610 -3.5607 -3.5607 -2.3895 -2.3895 -2.3863 -2.3863 -2.0458 -2.0458 -2.0413 -2.0413 2.9480 2.9480 2.9645 2.9645 3.1298 3.1298 3.1470 3.1470 8.5652 8.5652 8.5674 8.5674 11.5072 11.5087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9995 0.9995 0.0115 0.0115 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3869 0.2423 ( 4934 PWs) bands (ev): -47.1334 -47.1334 -47.1334 -47.1334 -20.5412 -20.5412 -20.5412 -20.5412 -19.1615 -19.1615 -19.1596 -19.1596 -19.0084 -19.0084 -19.0064 -19.0064 -18.9355 -18.9355 -18.9355 -18.9355 -11.1663 -11.1663 -11.1661 -11.1661 -3.4503 -3.4503 -3.4501 -3.4501 -2.5194 -2.5194 -2.5186 -2.5186 -2.0477 -2.0477 -2.0464 -2.0464 3.0351 3.0351 3.0511 3.0511 3.1057 3.1057 3.1219 3.1219 8.8935 8.8935 8.8947 8.8947 10.7042 10.7045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9244 0.9244 0.7909 0.7909 0.0640 0.0640 0.0204 0.0204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 4952 PWs) bands (ev): -47.1331 -47.1331 -47.1317 -47.1317 -20.5056 -20.5056 -20.4195 -20.4195 -19.2015 -19.2015 -19.1797 -19.1797 -19.0377 -19.0377 -19.0120 -19.0120 -19.0042 -19.0042 -18.9931 -18.9931 -11.0459 -11.0459 -10.9535 -10.9535 -3.8715 -3.8715 -3.3833 -3.3833 -2.4923 -2.4923 -2.3441 -2.3441 -2.1893 -2.1893 -2.1240 -2.1240 2.3015 2.3015 2.8370 2.8370 2.9345 2.9345 2.9686 2.9686 9.0558 9.0558 9.4742 9.4742 10.0670 10.0670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1212 ( 4948 PWs) bands (ev): -47.1330 -47.1330 -47.1318 -47.1318 -20.5099 -20.5099 -20.4414 -20.4414 -19.1934 -19.1934 -19.1761 -19.1761 -19.0311 -19.0311 -19.0119 -19.0119 -18.9954 -18.9954 -18.9815 -18.9815 -11.0508 -11.0508 -10.9757 -10.9757 -3.8316 -3.8316 -3.4222 -3.4222 -2.5688 -2.5688 -2.2734 -2.2734 -2.2259 -2.2259 -2.0833 -2.0833 2.3900 2.3900 2.8339 2.8339 2.9199 2.9199 2.9424 2.9424 8.9200 8.9200 9.3098 9.3098 10.4440 10.4440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2423 ( 4944 PWs) bands (ev): -47.1326 -47.1326 -47.1322 -47.1322 -20.5089 -20.5089 -20.4835 -20.4835 -19.1818 -19.1818 -19.1726 -19.1726 -19.0241 -19.0241 -19.0146 -19.0146 -18.9705 -18.9705 -18.9644 -18.9644 -11.0497 -11.0497 -11.0208 -11.0208 -3.7151 -3.7151 -3.5518 -3.5518 -2.5504 -2.5504 -2.4193 -2.4193 -2.1076 -2.1076 -2.0619 -2.0619 2.5940 2.5940 2.7805 2.7805 2.8842 2.8842 2.8993 2.8993 8.8484 8.8484 9.0117 9.0117 11.2019 11.2019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1290-0.0000 ( 4953 PWs) bands (ev): -47.1330 -47.1330 -47.1318 -47.1318 -20.4993 -20.4993 -20.4245 -20.4245 -19.2012 -19.2012 -19.1806 -19.1806 -19.0402 -19.0402 -19.0145 -19.0145 -18.9983 -18.9983 -18.9904 -18.9904 -11.0572 -11.0572 -10.9780 -10.9780 -3.8348 -3.8348 -3.3719 -3.3719 -2.4857 -2.4857 -2.3307 -2.3307 -2.2021 -2.2021 -2.1718 -2.1718 2.4105 2.4105 2.8433 2.8433 2.8781 2.8781 3.0317 3.0317 8.6862 8.6862 9.9198 9.9198 10.1642 10.1642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9402 0.9402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1290 0.1212 ( 4958 PWs) bands (ev): -47.1329 -47.1329 -47.1319 -47.1319 -20.5047 -20.5047 -20.4453 -20.4453 -19.1934 -19.1934 -19.1771 -19.1771 -19.0330 -19.0330 -19.0145 -19.0145 -18.9892 -18.9892 -18.9795 -18.9795 -11.0635 -11.0635 -10.9991 -10.9991 -3.7923 -3.7923 -3.4012 -3.4012 -2.5225 -2.5225 -2.2972 -2.2972 -2.2848 -2.2848 -2.1062 -2.1062 2.4923 2.4923 2.8411 2.8411 2.8861 2.8861 3.0009 3.0009 8.6872 8.6872 9.5825 9.5825 10.5384 10.5384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9934 0.9934 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1290 0.2423 ( 4950 PWs) bands (ev): -47.1326 -47.1326 -47.1322 -47.1322 -20.5065 -20.5065 -20.4844 -20.4844 -19.1819 -19.1819 -19.1737 -19.1737 -19.0246 -19.0246 -19.0163 -19.0163 -18.9668 -18.9668 -18.9621 -18.9621 -11.0660 -11.0660 -11.0412 -11.0412 -3.6716 -3.6716 -3.5129 -3.5129 -2.5173 -2.5173 -2.4174 -2.4174 -2.1891 -2.1891 -2.1077 -2.1077 2.6789 2.6789 2.8258 2.8258 2.8899 2.8899 2.9182 2.9182 8.7973 8.7973 9.1186 9.1186 11.2309 11.2309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2579-0.0000 ( 4960 PWs) bands (ev): -47.1327 -47.1327 -47.1320 -47.1320 -20.4825 -20.4825 -20.4390 -20.4390 -19.1993 -19.1993 -19.1831 -19.1831 -19.0410 -19.0410 -19.0190 -19.0190 -18.9909 -18.9909 -18.9859 -18.9859 -11.0757 -11.0757 -11.0307 -11.0307 -3.7166 -3.7166 -3.3969 -3.3969 -2.4909 -2.4909 -2.3641 -2.3641 -2.2162 -2.2162 -2.1931 -2.1931 2.5860 2.5860 2.7690 2.7690 2.9324 2.9324 3.1247 3.1247 8.5793 8.5793 9.4779 9.4779 11.2098 11.2098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0167 0.0167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2579 0.1212 ( 4956 PWs) bands (ev): -47.1326 -47.1326 -47.1320 -47.1320 -20.4910 -20.4910 -20.4564 -20.4564 -19.1921 -19.1921 -19.1793 -19.1793 -19.0335 -19.0335 -19.0184 -19.0184 -18.9807 -18.9807 -18.9766 -18.9766 -11.0855 -11.0855 -11.0490 -11.0490 -3.6713 -3.6713 -3.3947 -3.3947 -2.4534 -2.4534 -2.3907 -2.3907 -2.3351 -2.3351 -2.1551 -2.1551 2.6500 2.6500 2.7994 2.7994 2.9428 2.9428 3.1044 3.1044 8.6446 8.6446 9.4603 9.4603 11.0629 11.0629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0703 0.0703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2579 0.2423 ( 4942 PWs) bands (ev): -47.1324 -47.1324 -47.1322 -47.1322 -20.5004 -20.5004 -20.4875 -20.4875 -19.1812 -19.1812 -19.1755 -19.1755 -19.0244 -19.0244 -19.0190 -19.0190 -18.9607 -18.9607 -18.9585 -18.9585 -11.0970 -11.0970 -11.0829 -11.0829 -3.5544 -3.5544 -3.4359 -3.4359 -2.4613 -2.4613 -2.4371 -2.4371 -2.3302 -2.3302 -2.2169 -2.2169 2.7795 2.7795 2.8358 2.8358 2.9751 2.9751 3.0424 3.0424 8.8686 8.8686 9.2252 9.2252 11.1981 11.1981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.8778 0.8778 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3869 0.0000 ( 4970 PWs) bands (ev): -47.1323 -47.1323 -47.1323 -47.1323 -20.4602 -20.4602 -20.4602 -20.4602 -19.1974 -19.1974 -19.1849 -19.1849 -19.0398 -19.0398 -19.0215 -19.0215 -18.9889 -18.9889 -18.9836 -18.9836 -11.0715 -11.0715 -11.0702 -11.0702 -3.5376 -3.5376 -3.5369 -3.5369 -2.4577 -2.4577 -2.4453 -2.4453 -2.2021 -2.2021 -2.1870 -2.1870 2.6649 2.6649 2.6797 2.6797 3.0891 3.0891 3.1052 3.1052 8.9058 8.9058 8.9109 8.9109 12.2914 12.2926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1879 0.1879 0.0661 0.0661 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3869 0.1212 ( 4944 PWs) bands (ev): -47.1323 -47.1323 -47.1323 -47.1323 -20.4731 -20.4731 -20.4731 -20.4731 -19.1904 -19.1904 -19.1808 -19.1808 -19.0325 -19.0325 -19.0205 -19.0205 -18.9776 -18.9776 -18.9756 -18.9756 -11.0856 -11.0856 -11.0846 -11.0846 -3.5020 -3.5020 -3.5014 -3.5014 -2.4587 -2.4587 -2.4465 -2.4465 -2.2517 -2.2517 -2.2372 -2.2372 2.7160 2.7160 2.7295 2.7295 3.0894 3.0894 3.1039 3.1039 8.9723 8.9723 8.9767 8.9767 11.8767 11.8790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1848 0.1848 0.0722 0.0722 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3869 0.2423 ( 4944 PWs) bands (ev): -47.1323 -47.1323 -47.1323 -47.1323 -20.4933 -20.4933 -20.4933 -20.4933 -19.1800 -19.1800 -19.1767 -19.1767 -19.0237 -19.0237 -19.0206 -19.0206 -18.9579 -18.9579 -18.9576 -18.9576 -11.1082 -11.1082 -11.1079 -11.1079 -3.4368 -3.4368 -3.4365 -3.4365 -2.4803 -2.4803 -2.4748 -2.4748 -2.3119 -2.3119 -2.3054 -2.3054 2.8035 2.8035 2.8102 2.8102 3.0888 3.0888 3.0959 3.0959 9.1061 9.1061 9.1081 9.1081 11.3282 11.3286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1915 0.1915 0.1236 0.1236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 4950 PWs) bands (ev): -47.1316 -47.1316 -47.1309 -47.1309 -20.4858 -20.4858 -20.4392 -20.4392 -19.1905 -19.1905 -19.1787 -19.1787 -19.0257 -19.0257 -19.0116 -19.0116 -18.9977 -18.9977 -18.9919 -18.9919 -11.0078 -11.0078 -10.9577 -10.9577 -3.7790 -3.7790 -3.4716 -3.4716 -2.6992 -2.6992 -2.4906 -2.4906 -2.2691 -2.2691 -2.1469 -2.1469 2.5220 2.5220 2.6522 2.6522 2.7083 2.7083 2.8832 2.8832 9.6174 9.6174 9.9467 9.9467 10.0014 10.0014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1212 ( 4959 PWs) bands (ev): -47.1316 -47.1316 -47.1309 -47.1309 -20.4937 -20.4937 -20.4566 -20.4566 -19.1854 -19.1854 -19.1743 -19.1743 -19.0253 -19.0253 -19.0111 -19.0111 -18.9855 -18.9855 -18.9770 -18.9770 -11.0169 -11.0169 -10.9763 -10.9763 -3.7275 -3.7275 -3.4454 -3.4454 -2.7976 -2.7976 -2.5769 -2.5769 -2.1985 -2.1985 -2.1175 -2.1175 2.5758 2.5758 2.6436 2.6436 2.7019 2.7019 2.8833 2.8833 9.5809 9.5809 9.6239 9.6239 10.5561 10.5561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.2423 ( 4948 PWs) bands (ev): -47.1314 -47.1314 -47.1311 -47.1311 -20.5018 -20.5018 -20.4880 -20.4880 -19.1787 -19.1787 -19.1685 -19.1685 -19.0239 -19.0239 -19.0127 -19.0127 -18.9592 -18.9592 -18.9557 -18.9557 -11.0268 -11.0268 -11.0112 -11.0112 -3.5924 -3.5924 -3.4564 -3.4564 -2.8712 -2.8712 -2.7517 -2.7517 -2.1144 -2.1144 -2.0882 -2.0882 2.6253 2.6253 2.6336 2.6336 2.7571 2.7571 2.8518 2.8518 9.4903 9.4903 9.5099 9.5099 11.3139 11.3139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1290-0.0000 ( 4971 PWs) bands (ev): -47.1316 -47.1316 -47.1309 -47.1309 -20.4700 -20.4700 -20.4288 -20.4288 -19.1969 -19.1969 -19.1836 -19.1836 -19.0336 -19.0336 -19.0153 -19.0153 -19.0014 -19.0014 -18.9985 -18.9985 -11.0126 -11.0126 -10.9692 -10.9692 -3.7300 -3.7300 -3.4378 -3.4378 -2.7064 -2.7064 -2.5197 -2.5197 -2.2562 -2.2562 -2.1783 -2.1783 2.5045 2.5045 2.6318 2.6318 2.7281 2.7281 2.9563 2.9563 9.3114 9.3114 9.8788 9.8788 10.6137 10.6137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1290 0.1212 ( 4959 PWs) bands (ev): -47.1315 -47.1315 -47.1309 -47.1309 -20.4786 -20.4786 -20.4458 -20.4458 -19.1913 -19.1913 -19.1795 -19.1795 -19.0307 -19.0307 -19.0160 -19.0160 -18.9904 -18.9904 -18.9832 -18.9832 -11.0222 -11.0222 -10.9869 -10.9869 -3.6888 -3.6888 -3.4180 -3.4180 -2.7615 -2.7615 -2.5828 -2.5828 -2.2587 -2.2587 -2.1313 -2.1313 2.5442 2.5442 2.6297 2.6297 2.7549 2.7549 2.9511 2.9511 9.3180 9.3180 9.6976 9.6976 10.9330 10.9330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1290 0.2423 ( 4950 PWs) bands (ev): -47.1313 -47.1313 -47.1311 -47.1311 -20.4884 -20.4884 -20.4762 -20.4762 -19.1838 -19.1838 -19.1744 -19.1744 -19.0280 -19.0280 -19.0174 -19.0174 -18.9653 -18.9653 -18.9617 -18.9617 -11.0334 -11.0334 -11.0198 -11.0198 -3.5722 -3.5722 -3.4437 -3.4437 -2.8045 -2.8045 -2.7131 -2.7131 -2.1973 -2.1973 -2.1312 -2.1312 2.6013 2.6013 2.6275 2.6275 2.8320 2.8320 2.9154 2.9154 9.3552 9.3552 9.4738 9.4738 11.5718 11.5718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2579-0.0000 ( 4963 PWs) bands (ev): -47.1314 -47.1314 -47.1310 -47.1310 -20.4348 -20.4348 -20.4100 -20.4100 -19.2109 -19.2109 -19.1960 -19.1960 -19.0491 -19.0491 -19.0287 -19.0287 -19.0084 -19.0084 -19.0039 -19.0039 -11.0196 -11.0196 -10.9944 -10.9944 -3.5961 -3.5961 -3.3846 -3.3846 -2.7381 -2.7381 -2.6082 -2.6082 -2.2307 -2.2307 -2.2123 -2.2123 2.4294 2.4294 2.4903 2.4903 2.9403 2.9403 3.0802 3.0802 9.2154 9.2154 9.6989 9.6989 11.5815 11.5815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.3078 0.3078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2579 0.1212 ( 4953 PWs) bands (ev): -47.1313 -47.1313 -47.1310 -47.1310 -20.4455 -20.4455 -20.4258 -20.4258 -19.2045 -19.2045 -19.1924 -19.1924 -19.0425 -19.0425 -19.0290 -19.0290 -18.9967 -18.9967 -18.9929 -18.9929 -11.0305 -11.0305 -11.0101 -11.0101 -3.5752 -3.5752 -3.3820 -3.3820 -2.7034 -2.7034 -2.6173 -2.6173 -2.3309 -2.3309 -2.1867 -2.1867 2.4719 2.4719 2.5349 2.5349 2.9580 2.9580 3.0750 3.0750 9.2165 9.2165 9.5843 9.5843 11.6749 11.6749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.3952 0.3952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2579 0.2423 ( 4952 PWs) bands (ev): -47.1312 -47.1312 -47.1311 -47.1311 -20.4600 -20.4600 -20.4526 -20.4526 -19.1952 -19.1952 -19.1885 -19.1885 -19.0366 -19.0366 -19.0294 -19.0294 -18.9748 -18.9748 -18.9721 -18.9721 -11.0457 -11.0457 -11.0378 -11.0378 -3.5042 -3.5042 -3.4170 -3.4170 -2.6590 -2.6590 -2.6397 -2.6397 -2.3568 -2.3568 -2.2595 -2.2595 2.5583 2.5583 2.5891 2.5891 3.0033 3.0033 3.0501 3.0501 9.2500 9.2500 9.3778 9.3778 11.9413 11.9413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9922 0.9922 0.8026 0.8026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3869 0.0000 ( 4944 PWs) bands (ev): -47.1311 -47.1311 -47.1311 -47.1311 -20.4084 -20.4084 -20.4084 -20.4084 -19.2185 -19.2185 -19.2038 -19.2038 -19.0565 -19.0565 -19.0366 -19.0366 -19.0102 -19.0102 -19.0057 -19.0057 -11.0158 -11.0158 -11.0142 -11.0142 -3.4390 -3.4390 -3.4385 -3.4385 -2.7195 -2.7195 -2.7101 -2.7101 -2.2223 -2.2223 -2.2097 -2.2097 2.3991 2.3991 2.4099 2.4099 3.0918 3.0918 3.1040 3.1040 9.4127 9.4127 9.4206 9.4206 12.6361 12.6398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1601 0.1601 0.0719 0.0719 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3869 0.1212 ( 4962 PWs) bands (ev): -47.1312 -47.1312 -47.1312 -47.1312 -20.4219 -20.4219 -20.4218 -20.4218 -19.2116 -19.2116 -19.2004 -19.2004 -19.0486 -19.0486 -19.0365 -19.0365 -18.9978 -18.9978 -18.9975 -18.9975 -11.0288 -11.0288 -11.0275 -11.0275 -3.4367 -3.4367 -3.4362 -3.4362 -2.6777 -2.6777 -2.6684 -2.6684 -2.2828 -2.2828 -2.2707 -2.2707 2.4558 2.4558 2.4652 2.4652 3.0965 3.0965 3.1071 3.1071 9.3660 9.3660 9.3723 9.3723 12.3384 12.3394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1187 0.1187 0.0583 0.0583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3869 0.2423 ( 4960 PWs) bands (ev): -47.1312 -47.1312 -47.1312 -47.1312 -20.4429 -20.4429 -20.4429 -20.4429 -19.2010 -19.2010 -19.1972 -19.1972 -19.0401 -19.0401 -19.0373 -19.0373 -18.9780 -18.9780 -18.9768 -18.9768 -11.0495 -11.0495 -11.0491 -11.0491 -3.4286 -3.4286 -3.4283 -3.4283 -2.5897 -2.5897 -2.5824 -2.5824 -2.4011 -2.4011 -2.3926 -2.3926 2.5495 2.5495 2.5537 2.5537 3.1047 3.1047 3.1092 3.1092 9.2914 9.2914 9.2938 9.2938 12.0507 12.0512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0688 0.0688 0.0502 0.0502 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 4936 PWs) bands (ev): -47.1307 -47.1307 -47.1307 -47.1307 -20.4627 -20.4627 -20.4627 -20.4627 -19.1820 -19.1820 -19.1820 -19.1820 -19.0160 -19.0160 -19.0160 -19.0160 -18.9929 -18.9929 -18.9929 -18.9929 -10.9757 -10.9757 -10.9757 -10.9757 -3.6379 -3.6379 -3.6379 -3.6379 -2.6813 -2.6813 -2.6813 -2.6813 -2.1971 -2.1971 -2.1971 -2.1971 2.5963 2.5963 2.5963 2.5963 2.7325 2.7325 2.7325 2.7325 9.7835 9.7835 9.7835 9.7835 11.0592 11.0592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1212 ( 4968 PWs) bands (ev): -47.1308 -47.1308 -47.1308 -47.1308 -20.4754 -20.4754 -20.4748 -20.4748 -19.1814 -19.1814 -19.1741 -19.1741 -19.0225 -19.0225 -19.0108 -19.0108 -18.9808 -18.9808 -18.9757 -18.9757 -10.9897 -10.9897 -10.9896 -10.9896 -3.5839 -3.5839 -3.5828 -3.5828 -2.7858 -2.7858 -2.7795 -2.7795 -2.1590 -2.1590 -2.1513 -2.1513 2.5767 2.5767 2.5802 2.5802 2.7659 2.7659 2.7714 2.7714 9.7701 9.7701 9.7761 9.7761 11.2514 11.2523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2423 ( 4940 PWs) bands (ev): -47.1307 -47.1307 -47.1307 -47.1307 -20.4950 -20.4950 -20.4941 -20.4941 -19.1774 -19.1774 -19.1666 -19.1666 -19.0234 -19.0234 -19.0115 -19.0115 -18.9545 -18.9545 -18.9524 -18.9524 -11.0123 -11.0123 -11.0122 -11.0122 -3.4660 -3.4660 -3.4647 -3.4647 -2.9617 -2.9617 -2.9535 -2.9535 -2.1106 -2.1106 -2.1006 -2.1006 2.5511 2.5511 2.5547 2.5547 2.8211 2.8211 2.8279 2.8279 9.7563 9.7563 9.7655 9.7655 11.6664 11.6668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1290 0.0000 ( 4998 PWs) bands (ev): -47.1308 -47.1308 -47.1308 -47.1308 -20.4445 -20.4445 -20.4445 -20.4445 -19.1929 -19.1929 -19.1859 -19.1859 -19.0250 -19.0250 -19.0168 -19.0168 -19.0055 -19.0055 -19.0047 -19.0047 -10.9802 -10.9802 -10.9793 -10.9793 -3.5878 -3.5878 -3.5873 -3.5873 -2.7048 -2.7048 -2.7012 -2.7012 -2.2107 -2.2107 -2.2051 -2.2051 2.5005 2.5005 2.5110 2.5110 2.8316 2.8316 2.8428 2.8428 9.6942 9.6942 9.6995 9.6995 11.4197 11.4216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1290 0.1212 ( 4968 PWs) bands (ev): -47.1308 -47.1308 -47.1308 -47.1308 -20.4575 -20.4575 -20.4569 -20.4569 -19.1893 -19.1893 -19.1806 -19.1806 -19.0285 -19.0285 -19.0145 -19.0145 -18.9945 -18.9945 -18.9852 -18.9852 -10.9941 -10.9941 -10.9926 -10.9926 -3.5985 -3.5985 -3.4894 -3.4894 -2.7985 -2.7985 -2.7461 -2.7461 -2.2407 -2.2407 -2.1386 -2.1386 2.4988 2.4988 2.5336 2.5336 2.8396 2.8396 2.8742 2.8742 9.6359 9.6359 9.6849 9.6849 11.5962 11.5995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1290 0.2423 ( 4948 PWs) bands (ev): -47.1307 -47.1307 -47.1307 -47.1307 -20.4775 -20.4775 -20.4767 -20.4767 -19.1841 -19.1841 -19.1740 -19.1740 -19.0289 -19.0289 -19.0169 -19.0169 -18.9662 -18.9662 -18.9622 -18.9622 -11.0158 -11.0158 -11.0149 -11.0149 -3.5079 -3.5079 -3.4215 -3.4215 -2.9164 -2.9164 -2.8593 -2.8593 -2.1944 -2.1944 -2.1364 -2.1364 2.5186 2.5186 2.5415 2.5415 2.8824 2.8824 2.9017 2.9017 9.5938 9.5938 9.6253 9.6253 12.0200 12.0204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2579 0.0000 ( 4960 PWs) bands (ev): -47.1307 -47.1307 -47.1307 -47.1307 -20.4062 -20.4062 -20.4062 -20.4062 -19.2147 -19.2147 -19.2018 -19.2018 -19.0511 -19.0511 -19.0348 -19.0348 -19.0149 -19.0149 -19.0121 -19.0121 -10.9885 -10.9885 -10.9870 -10.9870 -3.4660 -3.4660 -3.4655 -3.4655 -2.7817 -2.7817 -2.7743 -2.7743 -2.2226 -2.2226 -2.2121 -2.2121 2.3581 2.3581 2.3681 2.3681 3.0080 3.0080 3.0193 3.0193 9.6304 9.6304 9.6384 9.6384 12.2261 12.2282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9890 0.9890 0.9751 0.9751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2579 0.1212 ( 4962 PWs) bands (ev): -47.1307 -47.1307 -47.1307 -47.1307 -20.4198 -20.4198 -20.4193 -20.4193 -19.2089 -19.2089 -19.1980 -19.1980 -19.0460 -19.0460 -19.0340 -19.0340 -19.0048 -19.0048 -18.9989 -18.9989 -11.0016 -11.0016 -10.9998 -10.9998 -3.5160 -3.5160 -3.3960 -3.3960 -2.7889 -2.7889 -2.7459 -2.7459 -2.3132 -2.3132 -2.1894 -2.1894 2.3837 2.3837 2.4303 2.4303 3.0111 3.0111 3.0341 3.0341 9.5198 9.5198 9.5776 9.5776 12.3326 12.3326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9862 0.9862 0.9294 0.9294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2579 0.2423 ( 4952 PWs) bands (ev): -47.1307 -47.1307 -47.1307 -47.1307 -20.4407 -20.4407 -20.4402 -20.4402 -19.2006 -19.2006 -19.1935 -19.1935 -19.0421 -19.0421 -19.0337 -19.0337 -18.9813 -18.9813 -18.9776 -18.9776 -11.0221 -11.0221 -11.0212 -11.0212 -3.4837 -3.4837 -3.4090 -3.4090 -2.7610 -2.7610 -2.7386 -2.7386 -2.3408 -2.3408 -2.2592 -2.2592 2.4631 2.4631 2.4921 2.4921 3.0311 3.0311 3.0439 3.0439 9.4026 9.4026 9.4382 9.4382 12.5994 12.5995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9426 0.9426 0.8657 0.8657 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3869 0.0000 ( 4960 PWs) bands (ev): -47.1307 -47.1307 -47.1307 -47.1307 -20.3860 -20.3860 -20.3860 -20.3860 -19.2281 -19.2281 -19.2130 -19.2130 -19.0642 -19.0642 -19.0463 -19.0463 -19.0159 -19.0159 -19.0138 -19.0138 -10.9926 -10.9926 -10.9909 -10.9909 -3.3857 -3.3857 -3.3857 -3.3857 -2.8451 -2.8451 -2.8360 -2.8360 -2.2216 -2.2216 -2.2096 -2.2096 2.2903 2.2903 2.3000 2.3000 3.0954 3.0954 3.1066 3.1066 9.6362 9.6362 9.6453 9.6453 12.8522 12.8542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1275 0.1275 0.0603 0.0603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3869 0.1212 ( 4952 PWs) bands (ev): -47.1307 -47.1307 -47.1307 -47.1307 -20.3998 -20.3998 -20.3997 -20.3997 -19.2210 -19.2210 -19.2096 -19.2096 -19.0562 -19.0562 -19.0455 -19.0455 -19.0052 -19.0052 -19.0040 -19.0040 -11.0051 -11.0051 -11.0037 -11.0037 -3.4056 -3.4056 -3.4053 -3.4053 -2.7846 -2.7846 -2.7761 -2.7761 -2.2786 -2.2786 -2.2674 -2.2674 2.3499 2.3499 2.3583 2.3583 3.1013 3.1013 3.1109 3.1109 9.5269 9.5269 9.5338 9.5338 12.6352 12.6356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0863 0.0863 0.0446 0.0446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3869 0.2423 ( 4948 PWs) bands (ev): -47.1307 -47.1307 -47.1307 -47.1307 -20.4212 -20.4212 -20.4212 -20.4212 -19.2103 -19.2103 -19.2064 -19.2064 -19.0479 -19.0479 -19.0455 -19.0455 -18.9851 -18.9851 -18.9834 -18.9834 -11.0250 -11.0250 -11.0245 -11.0245 -3.4278 -3.4278 -3.4275 -3.4275 -2.6795 -2.6795 -2.6743 -2.6743 -2.3835 -2.3835 -2.3771 -2.3771 2.4480 2.4480 2.4516 2.4516 3.1115 3.1115 3.1155 3.1155 9.3616 9.3616 9.3641 9.3641 12.4234 12.4235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0428 0.0428 0.0322 0.0322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.0692 ev ! total energy = -324.02306452 Ry Harris-Foulkes estimate = -324.02306452 Ry estimated scf accuracy < 5.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -204.99178327 Ry hartree contribution = 119.37891370 Ry xc contribution = -59.13781575 Ry ewald contribution = -179.27165615 Ry smearing contrib. (-TS) = -0.00072305 Ry convergence has been achieved in 13 iterations Writing output data file NaO2.save init_run : 1.60s CPU 1.69s WALL ( 1 calls) electrons : 77.26s CPU 78.73s WALL ( 1 calls) Called by init_run: wfcinit : 1.44s CPU 1.50s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 68.42s CPU 69.69s WALL ( 14 calls) sum_band : 8.65s CPU 8.81s WALL ( 14 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.04s CPU 0.04s WALL ( 14 calls) newd : 0.10s CPU 0.10s WALL ( 14 calls) mix_rho : 0.03s CPU 0.04s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.13s WALL ( 1740 calls) cegterg : 67.02s CPU 67.90s WALL ( 840 calls) Called by sum_band: sum_band:bec : 0.39s CPU 0.38s WALL ( 840 calls) addusdens : 0.08s CPU 0.08s WALL ( 14 calls) Called by *egterg: h_psi : 41.20s CPU 42.17s WALL ( 3599 calls) s_psi : 1.12s CPU 1.12s WALL ( 3599 calls) g_psi : 0.10s CPU 0.12s WALL ( 2699 calls) cdiaghg : 18.50s CPU 18.12s WALL ( 3479 calls) cegterg:over : 2.22s CPU 2.28s WALL ( 2699 calls) cegterg:upda : 2.02s CPU 2.11s WALL ( 2699 calls) cegterg:last : 0.67s CPU 0.71s WALL ( 840 calls) cdiaghg:chol : 1.03s CPU 1.04s WALL ( 3479 calls) cdiaghg:inve : 0.61s CPU 0.63s WALL ( 3479 calls) cdiaghg:para : 1.06s CPU 1.01s WALL ( 6958 calls) Called by h_psi: h_psi:vloc : 37.69s CPU 38.58s WALL ( 3599 calls) h_psi:vnl : 3.36s CPU 3.42s WALL ( 3599 calls) add_vuspsi : 1.24s CPU 1.32s WALL ( 3599 calls) General routines calbec : 2.70s CPU 2.69s WALL ( 4439 calls) fft : 0.09s CPU 0.08s WALL ( 428 calls) ffts : 0.01s CPU 0.02s WALL ( 112 calls) fftw : 42.17s CPU 43.28s WALL ( 531600 calls) interpolate : 0.02s CPU 0.04s WALL ( 112 calls) Parallel routines fft_scatter : 15.63s CPU 16.56s WALL ( 532140 calls) PWSCF : 1m22.26s CPU 1m25.19s WALL This run was terminated on: 20:55:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=