Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 18:57:34 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 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized 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 59 39 11 3752 2015 297 Max 62 40 12 3757 2040 305 Sum 2149 1417 397 135155 72917 10817 bravais-lattice index = 14 lattice parameter (alat) = 10.5619 a.u. unit-cell volume = 1729.9778 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 278.0000 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)= 10.561868 celldm(2)= 1.000000 celldm(3)= 1.695461 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.695461 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.589810 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) Ag 11.00 107.86820 Ag( 1.00) 24 Sym. Ops., with inversion, found (12 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8477304 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8477304 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8477304 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8477304 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8477304 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8477304 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8477304 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8477304 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8477304 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8477304 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8477304 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8477304 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1966034), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1966034), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1966034), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1966034), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1966034), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1966034), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1966034), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 135155 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 72917 G-vectors FFT dimensions: ( 45, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.17 Mb ( 520, 148) NL pseudopotentials 1.62 Mb ( 260, 408) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3757) G-vector shells 0.01 Mb ( 1730) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.70 Mb ( 520, 592) Each subspace H/S matrix 0.33 Mb ( 148, 148) Each matrix 1.84 Mb ( 408, 2, 148) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 123.92149, renormalised to 124.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 47.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.27E-05, avg # of iterations = 5.0 total cpu time spent up to now is 36.5 secs total energy = -909.37517833 Ry Harris-Foulkes estimate = -909.42085951 Ry estimated scf accuracy < 0.08282819 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-05, avg # of iterations = 3.4 total cpu time spent up to now is 48.3 secs total energy = -909.39053204 Ry Harris-Foulkes estimate = -909.39277579 Ry estimated scf accuracy < 0.00504219 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-06, avg # of iterations = 4.2 total cpu time spent up to now is 62.0 secs total energy = -909.39150720 Ry Harris-Foulkes estimate = -909.39172734 Ry estimated scf accuracy < 0.00052600 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-07, avg # of iterations = 4.0 total cpu time spent up to now is 74.2 secs total energy = -909.39162288 Ry Harris-Foulkes estimate = -909.39174595 Ry estimated scf accuracy < 0.00026543 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-07, avg # of iterations = 2.9 total cpu time spent up to now is 84.8 secs total energy = -909.39167872 Ry Harris-Foulkes estimate = -909.39168812 Ry estimated scf accuracy < 0.00001917 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 3.0 total cpu time spent up to now is 95.9 secs total energy = -909.39168415 Ry Harris-Foulkes estimate = -909.39168505 Ry estimated scf accuracy < 0.00000257 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-09, avg # of iterations = 3.0 total cpu time spent up to now is 107.0 secs total energy = -909.39168472 Ry Harris-Foulkes estimate = -909.39168492 Ry estimated scf accuracy < 0.00000046 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-10, avg # of iterations = 2.9 total cpu time spent up to now is 118.0 secs total energy = -909.39168484 Ry Harris-Foulkes estimate = -909.39168483 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.78E-12, avg # of iterations = 2.9 total cpu time spent up to now is 129.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9123 PWs) bands (ev): -20.8768 -20.8768 -20.8410 -20.8410 -20.7937 -20.7937 -20.7581 -20.7581 -4.7409 -4.7409 -4.7125 -4.7125 -4.6535 -4.6535 -4.5125 -4.5125 -4.4991 -4.4991 -4.4716 -4.4716 -4.4573 -4.4573 -4.2963 -4.2963 -4.2206 -4.2206 -4.2119 -4.2119 -4.1661 -4.1661 -4.1625 -4.1625 3.0992 3.0992 3.4657 3.4657 3.8663 3.8663 4.1236 4.1236 4.1239 4.1239 4.2055 4.2055 4.2156 4.2156 4.3645 4.3645 4.4243 4.4243 4.5075 4.5075 4.5456 4.5456 4.6168 4.6168 4.6256 4.6256 4.6575 4.6575 4.7047 4.7047 4.8469 4.8469 5.0326 5.0326 5.1253 5.1253 5.2884 5.2884 5.4809 5.4809 5.6214 5.6214 5.6299 5.6299 5.6312 5.6312 5.7191 5.7191 5.8476 5.8476 5.8721 5.8721 5.8889 5.8889 5.9362 5.9362 5.9997 5.9997 6.0083 6.0083 6.0456 6.0456 6.0858 6.0858 6.1865 6.1865 6.2017 6.2017 6.2256 6.2256 6.3989 6.3989 6.4914 6.4914 6.6024 6.6024 6.7131 6.7131 6.8121 6.8121 7.0132 7.0132 7.1663 7.1663 7.1751 7.1751 9.9419 9.9419 10.5781 10.5781 10.6258 10.6258 11.1537 11.1537 11.1872 11.1872 11.3946 11.3946 11.4350 11.4350 11.5070 11.5070 11.5613 11.5613 11.9524 11.9524 12.0788 12.0788 12.9322 12.9322 13.0019 13.0019 13.9623 13.9624 14.0504 14.0505 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1966 ( 9134 PWs) bands (ev): -20.8702 -20.8702 -20.8535 -20.8535 -20.7813 -20.7813 -20.7646 -20.7646 -4.7363 -4.7363 -4.7242 -4.7242 -4.6206 -4.6206 -4.5562 -4.5562 -4.5033 -4.5033 -4.4830 -4.4830 -4.3982 -4.3982 -4.3306 -4.3306 -4.2025 -4.2025 -4.1994 -4.1994 -4.1766 -4.1766 -4.1755 -4.1755 3.1813 3.1813 3.3533 3.3533 3.9915 3.9915 4.1407 4.1407 4.1435 4.1435 4.1663 4.1663 4.1844 4.1844 4.2319 4.2319 4.5547 4.5547 4.5650 4.5650 4.6012 4.6012 4.6422 4.6422 4.6515 4.6515 4.6674 4.6674 4.7292 4.7292 4.8375 4.8375 4.9406 4.9406 5.1027 5.1027 5.1755 5.1755 5.2533 5.2533 5.5657 5.5657 5.6786 5.6786 5.7017 5.7017 5.7065 5.7065 5.7761 5.7761 5.8608 5.8608 5.9219 5.9219 5.9316 5.9316 5.9494 5.9494 6.0036 6.0036 6.0412 6.0412 6.1190 6.1190 6.1652 6.1652 6.1929 6.1929 6.2063 6.2063 6.3253 6.3253 6.5179 6.5179 6.6311 6.6311 6.6421 6.6421 6.7436 6.7436 7.1679 7.1679 7.1726 7.1726 7.9382 7.9382 9.2795 9.2795 10.5948 10.5948 10.6102 10.6102 11.2144 11.2144 11.2960 11.2960 11.3264 11.3264 11.4247 11.4247 11.5728 11.5728 11.6222 11.6222 11.7944 11.7944 11.9126 11.9126 13.1974 13.1974 13.2520 13.2520 13.7429 13.7429 13.7666 13.7666 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 9144 PWs) bands (ev): -20.8718 -20.8718 -20.8361 -20.8361 -20.7985 -20.7985 -20.7630 -20.7630 -4.7376 -4.7376 -4.7283 -4.7283 -4.6534 -4.6534 -4.5533 -4.5533 -4.5053 -4.5053 -4.4711 -4.4711 -4.4104 -4.4104 -4.3052 -4.3052 -4.2374 -4.2374 -4.2082 -4.2082 -4.1584 -4.1584 -4.1461 -4.1461 3.2514 3.2514 3.6077 3.6077 3.9263 3.9263 4.1560 4.1560 4.2416 4.2416 4.2459 4.2459 4.3333 4.3333 4.3915 4.3915 4.5347 4.5347 4.5542 4.5542 4.5773 4.5773 4.5873 4.5873 4.6460 4.6460 4.7455 4.7455 4.7614 4.7614 4.8589 4.8589 5.0203 5.0203 5.1544 5.1544 5.2810 5.2810 5.4632 5.4632 5.5531 5.5531 5.5780 5.5780 5.6048 5.6048 5.7047 5.7047 5.7498 5.7498 5.8315 5.8315 5.8651 5.8651 5.9030 5.9030 5.9320 5.9320 5.9781 5.9781 6.0447 6.0447 6.0705 6.0705 6.1394 6.1394 6.1613 6.1613 6.1786 6.1786 6.3050 6.3050 6.3981 6.3982 6.5575 6.5575 6.6643 6.6643 6.7435 6.7435 6.9410 6.9410 6.9884 6.9884 7.4262 7.4262 8.9358 8.9358 9.6869 9.6869 10.8938 10.8938 10.9704 10.9704 11.1266 11.1266 11.1934 11.1934 11.3883 11.3883 11.4976 11.4976 11.6285 11.6285 12.5308 12.5308 12.6269 12.6269 13.2972 13.2972 13.8618 13.8618 13.8962 13.8962 14.0987 14.0989 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1966 ( 9123 PWs) bands (ev): -20.8654 -20.8654 -20.8490 -20.8490 -20.7856 -20.7856 -20.7693 -20.7693 -4.7345 -4.7345 -4.7300 -4.7300 -4.6312 -4.6312 -4.5827 -4.5827 -4.5005 -4.5005 -4.4834 -4.4834 -4.3782 -4.3782 -4.3287 -4.3287 -4.2236 -4.2236 -4.2063 -4.2063 -4.1627 -4.1627 -4.1537 -4.1537 3.3266 3.3266 3.4906 3.4906 4.0546 4.0546 4.1761 4.1761 4.2009 4.2009 4.2637 4.2637 4.2774 4.2774 4.3195 4.3195 4.5630 4.5630 4.5963 4.5963 4.6091 4.6091 4.6617 4.6617 4.7150 4.7150 4.7302 4.7302 4.7960 4.7960 4.8475 4.8475 4.9412 4.9412 5.1226 5.1226 5.1792 5.1792 5.3357 5.3357 5.5587 5.5587 5.6072 5.6072 5.6548 5.6548 5.6784 5.6784 5.7375 5.7375 5.7895 5.7895 5.8725 5.8725 5.8977 5.8977 5.9245 5.9245 5.9868 5.9868 6.0288 6.0288 6.0568 6.0568 6.1267 6.1267 6.1605 6.1605 6.1816 6.1816 6.2589 6.2589 6.4435 6.4435 6.5364 6.5364 6.6000 6.6000 6.6774 6.6774 6.9515 6.9515 6.9735 6.9735 8.1983 8.1983 8.9380 8.9380 9.5358 9.5358 9.9918 9.9918 11.0264 11.0264 11.1740 11.1740 11.2756 11.2756 11.3438 11.3438 11.8494 11.8494 11.9350 11.9350 12.3371 12.3371 12.5042 12.5042 13.4821 13.4821 13.5838 13.5838 13.8979 13.8979 13.9173 13.9173 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 9108 PWs) bands (ev): -20.8588 -20.8588 -20.8234 -20.8234 -20.8110 -20.8110 -20.7757 -20.7757 -4.7426 -4.7426 -4.7325 -4.7325 -4.6734 -4.6734 -4.6031 -4.6031 -4.5225 -4.5225 -4.4467 -4.4467 -4.3805 -4.3805 -4.3101 -4.3101 -4.2526 -4.2526 -4.1963 -4.1963 -4.1444 -4.1444 -4.1270 -4.1270 3.5999 3.5999 3.9172 3.9172 4.0607 4.0607 4.2503 4.2503 4.3583 4.3583 4.4221 4.4221 4.5172 4.5172 4.5457 4.5457 4.6352 4.6352 4.6599 4.6599 4.6786 4.6786 4.7178 4.7178 4.7623 4.7623 4.8549 4.8549 4.9635 4.9635 4.9968 4.9968 5.0591 5.0591 5.2515 5.2515 5.2756 5.2756 5.3655 5.3655 5.3752 5.3752 5.4780 5.4780 5.5063 5.5063 5.5327 5.5327 5.6069 5.6069 5.6807 5.6807 5.7435 5.7435 5.7943 5.7943 5.8868 5.8868 5.9406 5.9406 5.9909 5.9909 6.0393 6.0393 6.0527 6.0527 6.0990 6.0990 6.1333 6.1333 6.1738 6.1738 6.2781 6.2781 6.3150 6.3150 6.4302 6.4302 6.5940 6.5940 6.6732 6.6732 6.8386 6.8386 7.5556 7.5556 8.1323 8.1323 8.4362 8.4362 10.5891 10.5891 10.7793 10.7793 10.9137 10.9137 11.2755 11.2755 11.3189 11.3189 11.5850 11.5850 11.9594 11.9594 13.3754 13.3754 13.4271 13.4271 13.4872 13.4872 13.9493 13.9493 14.1693 14.1693 14.4730 14.4730 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1966 ( 9107 PWs) bands (ev): -20.8533 -20.8533 -20.8386 -20.8386 -20.7958 -20.7958 -20.7812 -20.7812 -4.7342 -4.7342 -4.7293 -4.7293 -4.6615 -4.6615 -4.6267 -4.6266 -4.5125 -4.5125 -4.4804 -4.4804 -4.3504 -4.3504 -4.3176 -4.3176 -4.2355 -4.2355 -4.2035 -4.2035 -4.1463 -4.1463 -4.1348 -4.1348 3.6567 3.6567 3.7927 3.7927 4.1818 4.1818 4.2619 4.2619 4.3239 4.3239 4.4361 4.4361 4.5407 4.5407 4.5708 4.5708 4.5937 4.5937 4.6207 4.6207 4.7165 4.7165 4.7371 4.7371 4.7687 4.7687 4.7882 4.7882 4.9249 4.9249 4.9514 4.9514 5.1409 5.1409 5.1997 5.1997 5.2374 5.2374 5.3600 5.3600 5.4349 5.4349 5.5225 5.5225 5.5416 5.5416 5.5579 5.5579 5.6522 5.6522 5.6877 5.6877 5.7440 5.7440 5.7993 5.7993 5.8599 5.8599 5.9248 5.9248 5.9521 5.9521 5.9881 5.9881 6.0662 6.0662 6.1164 6.1164 6.1323 6.1323 6.1819 6.1819 6.2734 6.2734 6.3471 6.3471 6.3814 6.3814 6.4363 6.4363 6.6798 6.6798 6.7811 6.7811 7.6594 7.6594 8.0856 8.0856 8.9403 8.9403 10.2673 10.2673 10.7592 10.7592 10.8641 10.8641 11.0893 11.0893 11.1029 11.1029 11.8018 11.8018 12.3552 12.3552 12.7477 12.7477 13.0479 13.0479 13.8440 13.8440 14.0004 14.0004 14.2965 14.2965 14.5638 14.5638 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 9104 PWs) bands (ev): -20.8484 -20.8484 -20.8210 -20.8210 -20.8133 -20.8133 -20.7859 -20.7859 -4.7409 -4.7409 -4.7341 -4.7341 -4.6900 -4.6900 -4.6227 -4.6227 -4.5319 -4.5319 -4.4299 -4.4299 -4.3897 -4.3897 -4.2810 -4.2810 -4.2757 -4.2757 -4.1866 -4.1866 -4.1310 -4.1310 -4.1262 -4.1262 3.7933 3.7933 4.0536 4.0536 4.1245 4.1245 4.3599 4.3599 4.4925 4.4925 4.5324 4.5324 4.5433 4.5433 4.5909 4.5909 4.6970 4.6970 4.7128 4.7128 4.8027 4.8027 4.8357 4.8357 4.9362 4.9362 4.9512 4.9512 4.9597 4.9597 5.0463 5.0463 5.1318 5.1318 5.2327 5.2327 5.2894 5.2894 5.3168 5.3168 5.4108 5.4108 5.4351 5.4351 5.4802 5.4802 5.4826 5.4826 5.5548 5.5548 5.6284 5.6284 5.6784 5.6784 5.6974 5.6974 5.7773 5.7773 5.8316 5.8316 5.9223 5.9223 5.9653 5.9653 5.9759 5.9759 6.0605 6.0605 6.1107 6.1107 6.1176 6.1176 6.2106 6.2106 6.2827 6.2827 6.3808 6.3808 6.4405 6.4405 6.6288 6.6288 6.7731 6.7731 6.8172 6.8172 7.8781 7.8781 8.5761 8.5761 10.1915 10.1915 10.7293 10.7293 10.7649 10.7649 11.2384 11.2384 11.2959 11.2959 12.1246 12.1246 12.1474 12.1474 12.9865 12.9865 13.7970 13.7970 13.8569 13.8569 13.9106 13.9106 14.4240 14.4240 15.0277 15.0277 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1966 ( 9132 PWs) bands (ev): -20.8443 -20.8443 -20.8331 -20.8331 -20.8012 -20.8012 -20.7901 -20.7901 -4.7296 -4.7296 -4.7261 -4.7261 -4.6828 -4.6828 -4.6480 -4.6480 -4.5210 -4.5210 -4.4810 -4.4810 -4.3444 -4.3444 -4.3030 -4.3030 -4.2401 -4.2401 -4.1961 -4.1961 -4.1387 -4.1387 -4.1299 -4.1299 3.8344 3.8344 3.9390 3.9390 4.2576 4.2576 4.3669 4.3669 4.4433 4.4433 4.4934 4.4934 4.6116 4.6116 4.6284 4.6284 4.6827 4.6827 4.6940 4.6940 4.7602 4.7602 4.8153 4.8153 4.9083 4.9083 4.9343 4.9343 4.9547 4.9547 5.0011 5.0011 5.1687 5.1687 5.2280 5.2280 5.3035 5.3035 5.3455 5.3455 5.3467 5.3467 5.4199 5.4199 5.4784 5.4784 5.5163 5.5163 5.5907 5.5907 5.6559 5.6559 5.7067 5.7067 5.7223 5.7223 5.8087 5.8087 5.9143 5.9143 5.9362 5.9362 5.9482 5.9482 5.9724 5.9724 6.0628 6.0628 6.0779 6.0779 6.1147 6.1147 6.2131 6.2131 6.2836 6.2836 6.3350 6.3350 6.4245 6.4245 6.6664 6.6664 6.7612 6.7612 6.7898 6.7898 7.4615 7.4615 9.2946 9.2946 10.1920 10.1920 10.8231 10.8231 10.8853 10.8853 10.9395 10.9395 11.0808 11.0808 11.5752 11.5752 12.5675 12.5675 12.6515 12.6515 13.3905 13.3905 13.9739 13.9739 14.2418 14.2418 14.5059 14.5059 14.6403 14.6403 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 9115 PWs) bands (ev): -20.8626 -20.8626 -20.8272 -20.8272 -20.8073 -20.8073 -20.7720 -20.7720 -4.7397 -4.7397 -4.7338 -4.7338 -4.6714 -4.6714 -4.5859 -4.5859 -4.5239 -4.5239 -4.4509 -4.4509 -4.3734 -4.3734 -4.3266 -4.3266 -4.2417 -4.2417 -4.2001 -4.2001 -4.1518 -4.1518 -4.1283 -4.1283 3.5148 3.5148 3.8578 3.8578 4.0313 4.0313 4.2220 4.2220 4.2969 4.2969 4.3992 4.3992 4.4517 4.4517 4.5359 4.5359 4.5524 4.5524 4.6171 4.6171 4.6407 4.6407 4.6517 4.6517 4.7326 4.7326 4.8514 4.8514 4.9132 4.9132 4.9535 4.9535 5.0179 5.0179 5.2300 5.2300 5.2728 5.2728 5.3994 5.3994 5.4357 5.4357 5.4834 5.4834 5.5352 5.5352 5.5882 5.5882 5.6824 5.6824 5.6884 5.6884 5.8018 5.8018 5.8340 5.8340 5.8697 5.8697 5.9468 5.9468 5.9863 5.9863 6.0563 6.0563 6.0917 6.0917 6.1013 6.1013 6.1563 6.1563 6.1881 6.1881 6.3698 6.3698 6.4139 6.4139 6.4946 6.4946 6.5782 6.5782 6.7526 6.7526 6.8099 6.8099 7.9438 7.9438 8.0740 8.0740 8.7651 8.7651 10.2712 10.2712 10.3090 10.3090 10.8560 10.8560 11.3697 11.3697 11.7308 11.7308 12.0243 12.0243 12.2731 12.2731 12.6618 12.6618 13.4068 13.4068 13.6378 13.6378 13.6770 13.6770 14.2432 14.2432 14.2941 14.2941 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1966 ( 9124 PWs) bands (ev): -20.8568 -20.8568 -20.8415 -20.8415 -20.7931 -20.7931 -20.7777 -20.7777 -4.7346 -4.7346 -4.7310 -4.7310 -4.6566 -4.6566 -4.6096 -4.6096 -4.5228 -4.5228 -4.4643 -4.4643 -4.3637 -4.3637 -4.3199 -4.3199 -4.2311 -4.2311 -4.2050 -4.2050 -4.1560 -4.1560 -4.1338 -4.1338 3.5784 3.5784 3.7273 3.7273 4.1617 4.1617 4.2506 4.2506 4.2583 4.2583 4.3745 4.3745 4.4728 4.4728 4.5022 4.5022 4.5742 4.5742 4.5963 4.5963 4.6632 4.6632 4.6855 4.6855 4.7713 4.7713 4.7814 4.7814 4.8979 4.8979 4.9205 4.9205 5.0774 5.0774 5.1808 5.1808 5.2132 5.2132 5.3744 5.3744 5.4836 5.4836 5.5374 5.5374 5.5751 5.5751 5.5960 5.5960 5.6924 5.6924 5.7157 5.7157 5.7813 5.7813 5.8194 5.8194 5.8603 5.8603 5.9278 5.9278 5.9734 5.9734 6.0037 6.0037 6.0773 6.0773 6.1258 6.1258 6.1611 6.1611 6.1891 6.1891 6.3326 6.3326 6.3717 6.3717 6.4807 6.4807 6.5355 6.5355 6.7194 6.7194 6.7541 6.7541 8.1757 8.1757 8.3473 8.3473 8.9439 8.9439 9.9586 9.9586 10.1003 10.1003 10.5331 10.5331 11.5244 11.5244 11.9854 11.9854 12.1490 12.1490 12.3804 12.3804 12.6089 12.6090 12.7529 12.7529 13.5622 13.5622 13.8156 13.8156 14.0004 14.0004 14.7054 14.7806 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2510 0.2510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 9103 PWs) bands (ev): -20.8485 -20.8485 -20.8210 -20.8210 -20.8133 -20.8133 -20.7859 -20.7859 -4.7409 -4.7409 -4.7323 -4.7323 -4.7030 -4.7030 -4.6069 -4.6069 -4.5447 -4.5447 -4.4211 -4.4211 -4.3792 -4.3792 -4.3149 -4.3149 -4.2543 -4.2543 -4.1799 -4.1799 -4.1450 -4.1450 -4.1168 -4.1168 3.8562 3.8562 4.1417 4.1417 4.1772 4.1772 4.3381 4.3381 4.4459 4.4459 4.4534 4.4534 4.5547 4.5547 4.6039 4.6039 4.6506 4.6506 4.7077 4.7077 4.7301 4.7301 4.7904 4.7904 4.8578 4.8578 4.9032 4.9032 4.9721 4.9721 4.9988 4.9988 5.1574 5.1574 5.1830 5.1830 5.2648 5.2648 5.3654 5.3654 5.4097 5.4097 5.4507 5.4507 5.4790 5.4790 5.5093 5.5093 5.5589 5.5589 5.5926 5.5926 5.6388 5.6388 5.7319 5.7319 5.8131 5.8131 5.8527 5.8527 5.8853 5.8853 5.9759 5.9759 6.0087 6.0087 6.0435 6.0435 6.0945 6.0945 6.1239 6.1239 6.2319 6.2319 6.2622 6.2622 6.3638 6.3638 6.5456 6.5456 6.6623 6.6623 6.8639 6.8639 7.1453 7.1453 7.9159 7.9159 8.5320 8.5320 9.6504 9.6504 9.9670 9.9670 10.4758 10.4758 11.6437 11.6437 12.1020 12.1020 12.1667 12.1667 12.7096 12.7096 13.3917 13.3917 13.4212 13.4213 13.8237 13.8237 14.1181 14.1181 14.2114 14.2114 14.4031 14.4031 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1966 ( 9107 PWs) bands (ev): -20.8443 -20.8443 -20.8331 -20.8331 -20.8012 -20.8012 -20.7900 -20.7900 -4.7355 -4.7355 -4.7241 -4.7241 -4.6921 -4.6921 -4.6302 -4.6302 -4.5439 -4.5439 -4.4554 -4.4554 -4.3595 -4.3595 -4.2978 -4.2978 -4.2374 -4.2374 -4.1915 -4.1915 -4.1535 -4.1535 -4.1191 -4.1191 3.9006 3.9006 4.0128 4.0128 4.2953 4.2953 4.3494 4.3494 4.4130 4.4130 4.5142 4.5142 4.5691 4.5691 4.6165 4.6165 4.6565 4.6565 4.6743 4.6743 4.7202 4.7202 4.7528 4.7528 4.8329 4.8329 4.8773 4.8773 4.9309 4.9309 4.9622 4.9622 5.1665 5.1665 5.2022 5.2022 5.2761 5.2761 5.3261 5.3261 5.3945 5.3945 5.4603 5.4603 5.5064 5.5064 5.5248 5.5248 5.5780 5.5780 5.6342 5.6342 5.6963 5.6963 5.7492 5.7492 5.8069 5.8069 5.8928 5.8928 5.9347 5.9347 5.9760 5.9760 5.9915 5.9915 6.0696 6.0696 6.0973 6.0973 6.1440 6.1440 6.2151 6.2151 6.2325 6.2325 6.3628 6.3628 6.4531 6.4531 6.6295 6.6295 6.7125 6.7125 7.2692 7.2692 7.6859 7.6859 9.2245 9.2245 9.4834 9.4834 9.6714 9.6714 10.8140 10.8140 11.2601 11.2601 12.1136 12.1136 12.3077 12.3077 12.5725 12.5725 12.9074 12.9074 13.1594 13.1594 13.8861 13.8861 14.1023 14.1023 14.2665 14.2665 14.6159 14.6159 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 9126 PWs) bands (ev): -20.8347 -20.8347 -20.8347 -20.8347 -20.7996 -20.7996 -20.7996 -20.7996 -4.7358 -4.7358 -4.7309 -4.7309 -4.7268 -4.7268 -4.6020 -4.6020 -4.5606 -4.5606 -4.4060 -4.4060 -4.3767 -4.3767 -4.3230 -4.3230 -4.2530 -4.2530 -4.1597 -4.1597 -4.1576 -4.1576 -4.1102 -4.1102 4.1130 4.1130 4.2380 4.2380 4.4205 4.4205 4.4262 4.4262 4.4705 4.4705 4.5045 4.5045 4.5156 4.5156 4.6091 4.6091 4.6488 4.6488 4.6840 4.6840 4.7182 4.7182 4.7674 4.7674 4.8248 4.8248 4.8817 4.8817 4.8837 4.8837 4.9918 4.9918 5.0240 5.0240 5.2001 5.2001 5.2343 5.2343 5.2684 5.2684 5.4418 5.4418 5.4479 5.4479 5.4681 5.4681 5.5036 5.5036 5.5496 5.5496 5.5669 5.5669 5.5983 5.5983 5.7322 5.7322 5.7933 5.7933 5.8365 5.8365 5.8926 5.8926 5.9381 5.9381 5.9795 5.9795 5.9893 5.9893 6.0399 6.0399 6.1038 6.1038 6.3822 6.3822 6.4095 6.4095 6.4337 6.4337 6.4497 6.4497 6.5935 6.5935 7.0496 7.0496 7.2424 7.2424 7.2987 7.2987 8.7338 8.7338 9.2592 9.2592 9.2799 9.2799 10.8656 10.8656 10.9367 10.9367 12.4875 12.4875 13.0406 13.0406 13.4833 13.4833 13.5023 13.5023 13.7040 13.7040 13.7473 13.7473 13.8463 13.8463 14.2060 14.2060 14.2740 14.2743 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1966 ( 9093 PWs) bands (ev): -20.8346 -20.8346 -20.8346 -20.8346 -20.7997 -20.7997 -20.7997 -20.7997 -4.7389 -4.7389 -4.7162 -4.7162 -4.7136 -4.7136 -4.6235 -4.6235 -4.5642 -4.5642 -4.4424 -4.4424 -4.3657 -4.3657 -4.2872 -4.2872 -4.2379 -4.2379 -4.1787 -4.1787 -4.1640 -4.1640 -4.1104 -4.1104 4.1394 4.1394 4.2103 4.2103 4.4065 4.4065 4.4156 4.4156 4.4714 4.4714 4.5796 4.5796 4.5830 4.5830 4.6031 4.6031 4.6669 4.6669 4.6696 4.6696 4.7408 4.7408 4.7502 4.7502 4.7600 4.7600 4.8239 4.8239 4.8941 4.8941 4.9046 4.9046 4.9729 4.9729 5.2091 5.2091 5.2612 5.2612 5.3085 5.3085 5.3173 5.3173 5.4806 5.4806 5.4885 5.4885 5.5380 5.5380 5.5388 5.5388 5.5841 5.5841 5.6822 5.6822 5.7550 5.7550 5.8172 5.8172 5.8466 5.8466 5.9092 5.9092 5.9511 5.9511 6.0046 6.0046 6.0334 6.0334 6.0507 6.0507 6.1514 6.1514 6.3070 6.3070 6.3565 6.3565 6.4337 6.4337 6.4778 6.4778 6.5917 6.5917 6.7406 6.7406 7.3422 7.3422 7.3811 7.3811 8.8945 8.8945 8.9171 8.9171 9.4844 9.4844 10.9906 10.9906 11.5576 11.5576 11.6253 11.6253 12.7739 12.7739 12.8253 12.8253 13.6344 13.6344 13.8114 13.8114 13.8369 13.8369 13.8517 13.8517 14.1576 14.1576 14.1610 14.1610 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.0854 ev ! total energy = -909.39168484 Ry Harris-Foulkes estimate = -909.39168484 Ry estimated scf accuracy < 4.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -185.51986745 Ry hartree contribution = 196.01000504 Ry xc contribution = -224.07734973 Ry ewald contribution = -695.80434453 Ry smearing contrib. (-TS) = -0.00012816 Ry convergence has been achieved in 9 iterations Writing output data file KAg2.save init_run : 4.17s CPU 4.41s WALL ( 1 calls) electrons : 120.44s CPU 122.95s WALL ( 1 calls) Called by init_run: wfcinit : 3.68s CPU 3.82s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 105.89s CPU 107.13s WALL ( 10 calls) sum_band : 12.70s CPU 13.35s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.06s CPU 0.07s WALL ( 10 calls) newd : 1.82s CPU 2.47s WALL ( 10 calls) mix_rho : 0.05s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.26s WALL ( 294 calls) cegterg : 100.52s CPU 101.67s WALL ( 140 calls) Called by sum_band: sum_band:bec : 2.08s CPU 2.07s WALL ( 140 calls) addusdens : 0.74s CPU 1.30s WALL ( 10 calls) Called by *egterg: h_psi : 54.82s CPU 55.51s WALL ( 673 calls) s_psi : 9.51s CPU 9.44s WALL ( 673 calls) g_psi : 0.12s CPU 0.12s WALL ( 519 calls) cdiaghg : 26.30s CPU 26.65s WALL ( 645 calls) cegterg:over : 4.84s CPU 4.90s WALL ( 519 calls) cegterg:upda : 4.01s CPU 3.97s WALL ( 519 calls) cegterg:last : 1.38s CPU 1.39s WALL ( 140 calls) cdiaghg:chol : 1.80s CPU 1.72s WALL ( 645 calls) cdiaghg:inve : 1.30s CPU 1.35s WALL ( 645 calls) cdiaghg:para : 2.24s CPU 2.37s WALL ( 1290 calls) Called by h_psi: h_psi:vloc : 40.56s CPU 41.07s WALL ( 673 calls) h_psi:vnl : 14.05s CPU 14.22s WALL ( 673 calls) add_vuspsi : 7.54s CPU 7.67s WALL ( 673 calls) General routines calbec : 8.64s CPU 8.73s WALL ( 813 calls) fft : 0.18s CPU 0.19s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 44.49s CPU 45.16s WALL ( 284164 calls) interpolate : 0.06s CPU 0.06s WALL ( 80 calls) Parallel routines fft_scatter : 14.10s CPU 14.93s WALL ( 284548 calls) PWSCF : 2m 9.22s CPU 2m13.67s WALL This run was terminated on: 18:59:47 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=