Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 0:56 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 105 75 22 2472 1509 238 Max 107 76 23 2473 1520 239 Sum 3793 2733 793 89027 54513 8569 bravais-lattice index = 14 lattice parameter (alat) = 13.3793 a.u. unit-cell volume = 1214.3880 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 13.379260 celldm(2)= 1.000000 celldm(3)= 0.507062 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.507062 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.972145 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 Ge 4.00 72.64000 Ge( 1.00) Hf 12.00 178.49000 Hf( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.2465181), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.4930362), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.7395543), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -0.9860724), wk = 0.0078125 k( 6) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 0.2465181), wk = 0.0625000 k( 8) = ( 0.0000000 0.2500000 0.4930362), wk = 0.0625000 k( 9) = ( 0.0000000 0.2500000 0.7395543), wk = 0.0625000 k( 10) = ( 0.0000000 0.2500000 -0.9860724), wk = 0.0312500 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 12) = ( 0.0000000 -0.5000000 0.2465181), wk = 0.0312500 k( 13) = ( 0.0000000 -0.5000000 0.4930362), wk = 0.0312500 k( 14) = ( 0.0000000 -0.5000000 0.7395543), wk = 0.0312500 k( 15) = ( 0.0000000 -0.5000000 -0.9860724), wk = 0.0156250 k( 16) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 0.2465181), wk = 0.0625000 k( 18) = ( 0.2500000 0.2500000 0.4930362), wk = 0.0625000 k( 19) = ( 0.2500000 0.2500000 0.7395543), wk = 0.0625000 k( 20) = ( 0.2500000 0.2500000 -0.9860724), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 0.2465181), wk = 0.0625000 k( 23) = ( 0.2500000 -0.5000000 0.4930362), wk = 0.0625000 k( 24) = ( 0.2500000 -0.5000000 0.7395543), wk = 0.0625000 k( 25) = ( 0.2500000 -0.5000000 -0.9860724), wk = 0.0312500 k( 26) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0078125 k( 27) = ( -0.5000000 -0.5000000 0.2465181), wk = 0.0156250 k( 28) = ( -0.5000000 -0.5000000 0.4930362), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.7395543), wk = 0.0156250 k( 30) = ( -0.5000000 -0.5000000 -0.9860724), wk = 0.0078125 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0078125 k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0625000 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 9) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0625000 k( 10) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 11) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 12) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0312500 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 14) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0312500 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 16) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0625000 k( 18) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 19) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0625000 k( 20) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0625000 k( 23) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 24) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0625000 k( 25) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 26) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0078125 k( 27) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0156250 k( 28) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0156250 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0078125 Dense grid: 89027 G-vectors FFT dimensions: ( 72, 72, 36) Smooth grid: 54513 G-vectors FFT dimensions: ( 60, 60, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.62 Mb ( 382, 106) NL pseudopotentials 0.76 Mb ( 191, 260) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2473) G-vector shells 0.01 Mb ( 1179) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.47 Mb ( 382, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 0.84 Mb ( 260, 2, 106) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 87.98632, renormalised to 88.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 50.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.15E-04, avg # of iterations = 3.6 total cpu time spent up to now is 22.3 secs total energy = -798.49076385 Ry Harris-Foulkes estimate = -798.61169528 Ry estimated scf accuracy < 0.20577151 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 3.1 total cpu time spent up to now is 33.4 secs total energy = -798.51903933 Ry Harris-Foulkes estimate = -798.55934189 Ry estimated scf accuracy < 0.06276033 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-05, avg # of iterations = 3.8 total cpu time spent up to now is 44.0 secs total energy = -798.53319378 Ry Harris-Foulkes estimate = -798.54791469 Ry estimated scf accuracy < 0.03293399 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-05, avg # of iterations = 4.3 total cpu time spent up to now is 54.5 secs total energy = -798.53899671 Ry Harris-Foulkes estimate = -798.54332164 Ry estimated scf accuracy < 0.01162985 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 4.1 total cpu time spent up to now is 64.7 secs total energy = -798.54118668 Ry Harris-Foulkes estimate = -798.54135836 Ry estimated scf accuracy < 0.00051858 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-07, avg # of iterations = 5.4 total cpu time spent up to now is 76.2 secs total energy = -798.54128946 Ry Harris-Foulkes estimate = -798.54129296 Ry estimated scf accuracy < 0.00000852 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-09, avg # of iterations = 4.1 total cpu time spent up to now is 86.7 secs total energy = -798.54129266 Ry Harris-Foulkes estimate = -798.54129275 Ry estimated scf accuracy < 0.00000035 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-10, avg # of iterations = 3.1 total cpu time spent up to now is 96.1 secs total energy = -798.54129274 Ry Harris-Foulkes estimate = -798.54129274 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-11, avg # of iterations = 3.3 total cpu time spent up to now is 105.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6839 PWs) bands (ev): -47.2296 -47.2296 -47.2205 -47.2205 -47.2205 -47.2205 -47.2197 -47.2197 -47.0175 -47.0175 -47.0131 -47.0131 -21.5901 -21.5901 -21.5828 -21.5828 -21.5792 -21.5792 -21.5751 -21.5751 -21.3543 -21.3543 -21.3144 -21.3144 -14.0223 -14.0223 -14.0167 -14.0167 -13.9992 -13.9992 -13.9420 -13.9420 -13.9313 -13.9313 -13.9123 -13.9123 -13.8545 -13.8545 -13.7830 -13.7830 -13.7072 -13.7072 -13.5552 -13.5552 -13.4960 -13.4960 -13.4160 -13.4160 1.9756 1.9756 3.2384 3.2384 6.1327 6.1327 6.1425 6.1425 9.0827 9.0827 9.3313 9.3313 9.9148 9.9148 9.9299 9.9299 10.1268 10.1268 11.4533 11.4533 11.8175 11.8175 11.9481 11.9481 12.9062 12.9062 13.3610 13.3610 13.3905 13.3905 13.6957 13.6957 13.7102 13.7102 13.7863 13.7863 13.8071 13.8071 13.8331 13.8331 15.2172 15.2172 15.6419 15.6419 15.8877 15.8877 16.0878 16.0879 16.4239 16.4239 16.6017 16.6017 16.6960 16.6960 16.7427 16.7427 17.2733 17.2734 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 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 0.2465 ( 6835 PWs) bands (ev): -47.2284 -47.2284 -47.2199 -47.2199 -47.2199 -47.2199 -47.2191 -47.2191 -47.0170 -47.0170 -47.0132 -47.0132 -21.5882 -21.5882 -21.5855 -21.5855 -21.5820 -21.5820 -21.5783 -21.5783 -21.3572 -21.3572 -21.3219 -21.3219 -14.0410 -14.0410 -14.0079 -14.0079 -13.9983 -13.9983 -13.9527 -13.9527 -13.9384 -13.9384 -13.9120 -13.9120 -13.8684 -13.8684 -13.8193 -13.8193 -13.6644 -13.6644 -13.5541 -13.5541 -13.5165 -13.5165 -13.4445 -13.4445 2.1614 2.1614 3.2650 3.2650 6.2717 6.2717 6.2840 6.2840 9.2571 9.2571 9.3715 9.3715 9.9945 9.9945 10.0444 10.0444 10.1314 10.1314 11.5256 11.5256 11.5337 11.5337 11.5947 11.5947 12.7294 12.7294 12.8398 12.8398 12.8746 12.8746 13.1026 13.1026 13.6867 13.6867 13.8330 13.8330 13.8868 13.8868 14.7107 14.7107 14.9379 14.9379 15.6034 15.6034 15.8876 15.8876 15.9450 15.9450 16.1537 16.1537 16.2972 16.2972 16.7990 16.7990 16.9247 16.9247 17.2364 17.2364 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 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 0.4930 ( 6835 PWs) bands (ev): -47.2254 -47.2254 -47.2185 -47.2185 -47.2185 -47.2185 -47.2177 -47.2177 -47.0158 -47.0158 -47.0135 -47.0135 -21.5921 -21.5921 -21.5890 -21.5890 -21.5863 -21.5863 -21.5831 -21.5831 -21.3644 -21.3644 -21.3408 -21.3408 -14.0926 -14.0926 -14.0070 -14.0070 -13.9982 -13.9982 -13.9781 -13.9781 -13.9453 -13.9453 -13.8975 -13.8975 -13.8924 -13.8924 -13.8507 -13.8507 -13.6122 -13.6122 -13.5708 -13.5708 -13.5646 -13.5646 -13.5027 -13.5027 2.6680 2.6680 3.3211 3.3211 6.6260 6.6260 6.6545 6.6545 9.2439 9.2439 9.7241 9.7241 10.0321 10.0321 10.1923 10.1923 10.2901 10.2901 10.3749 10.3749 11.0561 11.0561 11.8922 11.8922 12.0915 12.0915 12.1788 12.1788 12.7340 12.7340 13.5005 13.5005 13.5905 13.5905 13.6636 13.6636 13.8457 13.8457 14.0510 14.0510 14.8685 14.8685 15.0964 15.0964 15.5535 15.5535 15.9246 15.9246 15.9589 15.9589 16.8805 16.8805 16.9653 16.9653 17.0071 17.0071 17.0851 17.0851 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 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 0.7396 ( 6775 PWs) bands (ev): -47.2224 -47.2224 -47.2170 -47.2170 -47.2170 -47.2170 -47.2163 -47.2163 -47.0145 -47.0145 -47.0139 -47.0139 -21.5983 -21.5983 -21.5960 -21.5960 -21.5941 -21.5941 -21.5766 -21.5766 -21.3711 -21.3711 -21.3612 -21.3612 -14.1459 -14.1459 -14.0286 -14.0286 -14.0056 -14.0056 -14.0028 -14.0028 -13.9535 -13.9535 -13.9017 -13.9017 -13.8647 -13.8647 -13.8293 -13.8293 -13.6515 -13.6515 -13.6270 -13.6270 -13.5737 -13.5737 -13.5166 -13.5166 3.3112 3.3112 3.3661 3.3661 7.0154 7.0154 7.0883 7.0883 8.4128 8.4128 9.8888 9.8888 9.8947 9.8947 10.2057 10.2057 10.3730 10.3730 10.4176 10.4176 10.7972 10.7972 11.5402 11.5402 11.5704 11.5704 12.1887 12.1887 13.0625 13.0625 13.0778 13.0778 13.1853 13.1853 13.9208 13.9208 14.3685 14.3685 14.3891 14.3891 14.5347 14.5347 14.7791 14.7791 15.1183 15.1183 15.3471 15.3471 15.7765 15.7765 15.9482 15.9482 17.0106 17.0106 17.3678 17.3678 17.3812 17.3812 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 0.0015 0.0015 0.0003 0.0003 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 0.0000-0.9861 ( 6774 PWs) bands (ev): -47.2211 -47.2211 -47.2164 -47.2164 -47.2164 -47.2164 -47.2157 -47.2157 -47.0140 -47.0140 -47.0140 -47.0140 -21.6009 -21.6009 -21.5990 -21.5990 -21.5974 -21.5974 -21.5735 -21.5735 -21.3743 -21.3743 -21.3700 -21.3700 -14.1676 -14.1676 -14.0395 -14.0395 -14.0128 -14.0128 -14.0121 -14.0121 -13.9632 -13.9632 -13.8895 -13.8895 -13.8638 -13.8638 -13.7719 -13.7719 -13.7153 -13.7153 -13.6653 -13.6653 -13.5622 -13.5622 -13.5153 -13.5153 3.3815 3.3815 3.6546 3.6546 7.1903 7.1903 7.2988 7.2988 7.8941 7.8941 9.7942 9.7942 9.8325 9.8325 10.2758 10.2758 10.3907 10.3907 10.5133 10.5133 10.9072 10.9072 11.2261 11.2261 11.3717 11.3717 12.2527 12.2527 12.8902 12.8902 13.0288 13.0288 13.2779 13.2779 14.3664 14.3664 14.4562 14.4562 14.6021 14.6021 14.7280 14.7280 14.8590 14.8590 14.9113 14.9113 14.9927 14.9927 15.0946 15.0946 15.3366 15.3366 17.9618 17.9618 18.2618 18.2621 18.3373 18.4405 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 0.0017 0.0017 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 0.2500-0.0000 ( 6848 PWs) bands (ev): -47.2283 -47.2283 -47.2221 -47.2221 -47.2203 -47.2203 -47.2196 -47.2196 -47.0169 -47.0169 -47.0137 -47.0137 -21.5892 -21.5892 -21.5849 -21.5849 -21.5781 -21.5781 -21.5754 -21.5754 -21.3484 -21.3484 -21.3199 -21.3199 -14.0274 -14.0274 -13.9989 -13.9989 -13.9771 -13.9771 -13.9506 -13.9506 -13.9277 -13.9277 -13.9177 -13.9177 -13.8795 -13.8795 -13.8247 -13.8247 -13.6567 -13.6567 -13.5262 -13.5262 -13.5190 -13.5190 -13.4313 -13.4313 2.1458 2.1458 3.0444 3.0444 6.1329 6.1329 6.1939 6.1939 8.5474 8.5474 8.5525 8.5525 10.2942 10.2942 10.5936 10.5936 10.8437 10.8437 11.8300 11.8300 11.9434 11.9434 12.1348 12.1348 12.7189 12.7189 12.7482 12.7482 12.8656 12.8656 13.1078 13.1078 13.5988 13.5988 14.1666 14.1666 14.6079 14.6079 14.7007 14.7007 15.2451 15.2451 15.3582 15.3582 15.5610 15.5610 15.9516 15.9516 16.1393 16.1393 16.4225 16.4225 16.4392 16.4392 16.8984 16.8984 17.3002 17.3002 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 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 = 0.0000 0.2500 0.2465 ( 6840 PWs) bands (ev): -47.2272 -47.2272 -47.2214 -47.2214 -47.2197 -47.2197 -47.2190 -47.2190 -47.0164 -47.0164 -47.0138 -47.0138 -21.5887 -21.5887 -21.5872 -21.5872 -21.5804 -21.5804 -21.5780 -21.5780 -21.3520 -21.3520 -21.3269 -21.3269 -14.0413 -14.0413 -14.0058 -14.0058 -13.9768 -13.9768 -13.9531 -13.9531 -13.9361 -13.9361 -13.9196 -13.9196 -13.8870 -13.8870 -13.8304 -13.8304 -13.6469 -13.6469 -13.5450 -13.5450 -13.5243 -13.5243 -13.4520 -13.4520 2.3188 2.3188 3.1100 3.1100 6.2212 6.2212 6.3016 6.3016 8.6793 8.6793 8.7820 8.7820 10.3510 10.3510 10.6596 10.6596 10.8472 10.8472 11.5718 11.5718 11.5953 11.5953 11.9873 11.9873 12.4059 12.4059 12.7410 12.7410 12.7725 12.7725 12.9925 12.9925 13.3430 13.3430 13.9876 13.9876 14.3207 14.3207 14.4023 14.4023 14.8298 14.8298 15.6308 15.6308 15.9190 15.9190 16.0114 16.0114 16.1524 16.1524 16.3751 16.3751 16.5040 16.5040 16.7232 16.7232 16.9973 16.9973 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 0.0478 0.0478 0.0001 0.0001 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 0.2500 0.4930 ( 6829 PWs) bands (ev): -47.2245 -47.2245 -47.2198 -47.2198 -47.2183 -47.2183 -47.2176 -47.2176 -47.0154 -47.0154 -47.0139 -47.0139 -21.5934 -21.5934 -21.5901 -21.5901 -21.5848 -21.5848 -21.5820 -21.5820 -21.3609 -21.3609 -21.3444 -21.3444 -14.0843 -14.0843 -14.0235 -14.0235 -13.9877 -13.9877 -13.9748 -13.9748 -13.9472 -13.9472 -13.9105 -13.9105 -13.8828 -13.8828 -13.8405 -13.8405 -13.6280 -13.6280 -13.5976 -13.5976 -13.5393 -13.5393 -13.4962 -13.4962 2.7848 2.7848 3.2606 3.2606 6.4782 6.4782 6.5640 6.5640 8.9938 8.9938 9.3949 9.3949 10.1520 10.1520 10.3910 10.3910 10.5939 10.5939 10.9093 10.9093 11.0749 11.0749 11.9621 11.9621 12.1910 12.1910 12.3122 12.3122 12.6532 12.6532 13.1789 13.1789 13.3779 13.3779 13.7195 13.7195 13.8251 13.8251 14.0212 14.0212 14.4901 14.4901 15.2036 15.2036 15.5602 15.5602 15.7332 15.7332 16.1025 16.1025 16.3798 16.3798 17.2713 17.2713 17.3708 17.3709 17.5069 17.5070 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 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 0.2500 0.7396 ( 6803 PWs) bands (ev): -47.2217 -47.2217 -47.2181 -47.2181 -47.2168 -47.2168 -47.2161 -47.2161 -47.0144 -47.0144 -47.0140 -47.0140 -21.5995 -21.5995 -21.5963 -21.5963 -21.5907 -21.5907 -21.5786 -21.5786 -21.3698 -21.3698 -21.3628 -21.3628 -14.1308 -14.1308 -14.0415 -14.0415 -14.0124 -14.0124 -14.0024 -14.0024 -13.9519 -13.9519 -13.9072 -13.9072 -13.8596 -13.8596 -13.8265 -13.8265 -13.6659 -13.6659 -13.5975 -13.5975 -13.5857 -13.5857 -13.5207 -13.5207 3.3575 3.3575 3.3980 3.3980 6.8270 6.8270 6.8753 6.8753 8.6377 8.6377 9.7291 9.7291 9.8286 9.8286 9.9963 9.9963 10.6693 10.6693 10.7833 10.7833 11.0455 11.0455 11.4875 11.4875 11.6945 11.6945 12.1905 12.1905 12.8905 12.8905 13.0381 13.0381 13.3560 13.3560 13.6763 13.6763 13.7573 13.7573 14.2120 14.2120 14.2659 14.2659 14.5753 14.5753 15.4779 15.4779 15.7371 15.7371 16.4103 16.4103 16.5217 16.5217 16.8397 16.8397 17.3788 17.3788 17.7199 17.7199 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 0.9933 0.9933 0.7384 0.7384 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 0.2500-0.9861 ( 6774 PWs) bands (ev): -47.2206 -47.2206 -47.2174 -47.2174 -47.2162 -47.2162 -47.2155 -47.2155 -47.0140 -47.0140 -47.0140 -47.0140 -21.6020 -21.6020 -21.5991 -21.5991 -21.5930 -21.5930 -21.5766 -21.5766 -21.3735 -21.3735 -21.3707 -21.3707 -14.1499 -14.1499 -14.0491 -14.0491 -14.0245 -14.0245 -14.0133 -14.0133 -13.9568 -13.9568 -13.8998 -13.8998 -13.8579 -13.8579 -13.8058 -13.8058 -13.6856 -13.6856 -13.6268 -13.6268 -13.5800 -13.5800 -13.5295 -13.5295 3.4504 3.4504 3.6489 3.6489 7.0168 7.0168 7.0856 7.0856 8.0795 8.0795 9.4189 9.4189 10.0907 10.0907 10.1045 10.1045 10.6639 10.6639 10.8859 10.8859 11.1023 11.1023 11.2194 11.2194 11.5293 11.5293 12.2417 12.2417 12.5742 12.5742 13.0233 13.0233 13.3000 13.3000 13.7196 13.7196 13.9127 13.9127 14.1557 14.1557 14.2790 14.2790 14.5250 14.5250 15.5352 15.5352 15.9950 15.9950 16.0142 16.0142 16.2205 16.2205 17.4856 17.4856 18.0197 18.0197 18.0777 18.0778 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 0.9999 0.9999 0.5184 0.5184 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 = 0.0000-0.5000 0.0000 ( 6830 PWs) bands (ev): -47.2253 -47.2253 -47.2253 -47.2253 -47.2199 -47.2199 -47.2199 -47.2199 -47.0153 -47.0153 -47.0153 -47.0153 -21.5874 -21.5874 -21.5874 -21.5874 -21.5764 -21.5764 -21.5764 -21.5764 -21.3339 -21.3339 -21.3339 -21.3339 -14.0056 -14.0056 -14.0056 -14.0056 -13.9618 -13.9618 -13.9618 -13.9618 -13.9087 -13.9087 -13.9087 -13.9087 -13.8900 -13.8900 -13.8900 -13.8900 -13.5797 -13.5797 -13.5797 -13.5797 -13.4727 -13.4727 -13.4727 -13.4727 2.5804 2.5804 2.5804 2.5804 6.2142 6.2142 6.2142 6.2142 8.1346 8.1346 8.1346 8.1346 11.0197 11.0197 11.0197 11.0197 11.4701 11.4701 11.4701 11.4701 12.3090 12.3090 12.3090 12.3090 12.3806 12.3806 12.3806 12.3806 12.7222 12.7222 12.7222 12.7222 14.1581 14.1581 14.1581 14.1581 14.9541 14.9541 14.9541 14.9541 15.1035 15.1035 15.1035 15.1035 15.6796 15.6796 15.6796 15.6796 16.3606 16.3606 16.3606 16.3606 16.5137 16.5137 16.5137 16.5137 17.0869 17.0869 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 0.9999 0.9999 0.9999 0.9999 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 = 0.0000-0.5000 0.2465 ( 6840 PWs) bands (ev): -47.2244 -47.2244 -47.2244 -47.2244 -47.2193 -47.2193 -47.2193 -47.2193 -47.0151 -47.0151 -47.0151 -47.0151 -21.5888 -21.5888 -21.5886 -21.5886 -21.5786 -21.5786 -21.5784 -21.5784 -21.3395 -21.3395 -21.3393 -21.3393 -14.0274 -14.0274 -14.0190 -14.0190 -13.9625 -13.9625 -13.9504 -13.9504 -13.9286 -13.9286 -13.9211 -13.9211 -13.8916 -13.8916 -13.8629 -13.8629 -13.5957 -13.5957 -13.5948 -13.5948 -13.4959 -13.4959 -13.4693 -13.4693 2.7120 2.7120 2.7129 2.7129 6.2535 6.2535 6.2718 6.2718 8.3538 8.3538 8.3746 8.3746 11.1090 11.1090 11.1136 11.1136 11.4261 11.4261 11.4845 11.4845 11.6340 11.6340 11.6510 11.6510 12.4873 12.4873 12.5176 12.5176 12.7773 12.7773 12.8288 12.8288 13.4721 13.4721 13.4814 13.4814 14.5418 14.5418 14.5452 14.5452 15.1008 15.1008 15.2372 15.2372 15.9155 15.9155 16.0722 16.0722 16.1815 16.1815 16.2503 16.2504 16.7248 16.7248 16.7305 16.7305 17.2529 17.2529 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 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 = 0.0000-0.5000 0.4930 ( 6820 PWs) bands (ev): -47.2222 -47.2222 -47.2222 -47.2222 -47.2179 -47.2179 -47.2179 -47.2179 -47.0146 -47.0146 -47.0146 -47.0146 -21.5931 -21.5931 -21.5925 -21.5925 -21.5824 -21.5824 -21.5819 -21.5819 -21.3528 -21.3528 -21.3526 -21.3526 -14.0622 -14.0622 -14.0536 -14.0536 -13.9774 -13.9774 -13.9726 -13.9726 -13.9439 -13.9439 -13.9223 -13.9223 -13.8721 -13.8721 -13.8372 -13.8372 -13.6328 -13.6328 -13.6216 -13.6216 -13.5252 -13.5252 -13.4919 -13.4919 3.0486 3.0486 3.0513 3.0513 6.3999 6.3999 6.4223 6.4223 8.9839 8.9839 8.9850 8.9850 10.3885 10.3885 10.3987 10.3987 11.1183 11.1183 11.1252 11.1252 11.5431 11.5431 11.5786 11.5786 12.2737 12.2737 12.3118 12.3118 12.7945 12.7945 12.8278 12.8278 13.2911 13.2911 13.3346 13.3346 14.1135 14.1135 14.1176 14.1176 14.4956 14.4956 14.5698 14.5698 15.7394 15.7394 15.7793 15.7793 16.4054 16.4054 16.4333 16.4333 17.0150 17.0150 17.0503 17.0503 17.5572 17.5575 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 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 = 0.0000-0.5000 0.7396 ( 6804 PWs) bands (ev): -47.2200 -47.2200 -47.2200 -47.2200 -47.2164 -47.2164 -47.2164 -47.2164 -47.0142 -47.0142 -47.0142 -47.0142 -21.5986 -21.5986 -21.5981 -21.5981 -21.5843 -21.5843 -21.5839 -21.5839 -21.3665 -21.3665 -21.3663 -21.3663 -14.0933 -14.0933 -14.0868 -14.0868 -14.0073 -14.0073 -14.0024 -14.0024 -13.9452 -13.9452 -13.9159 -13.9159 -13.8501 -13.8501 -13.8353 -13.8353 -13.6417 -13.6417 -13.6339 -13.6339 -13.5582 -13.5582 -13.5325 -13.5325 3.4173 3.4173 3.4206 3.4206 6.6645 6.6645 6.6789 6.6789 9.1182 9.1182 9.1781 9.1781 9.8703 9.8703 9.9115 9.9115 10.9606 10.9606 10.9698 10.9698 11.5487 11.5487 11.6341 11.6341 11.7743 11.7743 11.7840 11.7840 12.8346 12.8346 12.9067 12.9067 13.4309 13.4309 13.4683 13.4683 13.8647 13.8647 13.8935 13.8935 14.0472 14.0472 14.1143 14.1143 16.1508 16.1508 16.1633 16.1633 16.7191 16.7191 16.7403 16.7403 17.0538 17.0538 17.1071 17.1071 17.8012 17.8012 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 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 = 0.0000-0.5000-0.9861 ( 6788 PWs) bands (ev): -47.2191 -47.2191 -47.2191 -47.2191 -47.2157 -47.2157 -47.2157 -47.2157 -47.0140 -47.0140 -47.0140 -47.0140 -21.6011 -21.6011 -21.6011 -21.6011 -21.5844 -21.5844 -21.5844 -21.5844 -21.3722 -21.3722 -21.3722 -21.3722 -14.1032 -14.1032 -14.1032 -14.1032 -14.0171 -14.0171 -14.0171 -14.0171 -13.9303 -13.9303 -13.9303 -13.9303 -13.8415 -13.8415 -13.8415 -13.8415 -13.6277 -13.6277 -13.6277 -13.6277 -13.5699 -13.5699 -13.5699 -13.5699 3.5824 3.5824 3.5824 3.5824 6.8807 6.8807 6.8807 6.8807 8.6139 8.6139 8.6139 8.6139 10.3902 10.3902 10.3902 10.3902 10.8888 10.8888 10.8888 10.8888 11.2275 11.2275 11.2275 11.2275 11.9262 11.9262 11.9262 11.9262 12.6175 12.6175 12.6175 12.6175 13.4904 13.4904 13.4904 13.4904 13.6792 13.6792 13.6792 13.6792 14.1792 14.1792 14.1792 14.1792 16.5293 16.5294 16.5294 16.5294 17.1229 17.1229 17.1229 17.1229 17.2008 17.2008 17.2009 17.2009 17.6744 17.6745 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 0.9994 0.9994 0.9994 0.9994 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 = 0.2500 0.2500-0.0000 ( 6825 PWs) bands (ev): -47.2272 -47.2272 -47.2217 -47.2217 -47.2216 -47.2216 -47.2198 -47.2198 -47.0164 -47.0164 -47.0142 -47.0142 -21.5930 -21.5930 -21.5871 -21.5871 -21.5765 -21.5765 -21.5701 -21.5701 -21.3445 -21.3445 -21.3242 -21.3242 -14.0185 -14.0185 -14.0086 -14.0086 -13.9677 -13.9677 -13.9509 -13.9509 -13.9221 -13.9221 -13.9190 -13.9190 -13.8945 -13.8945 -13.8135 -13.8135 -13.6620 -13.6620 -13.5503 -13.5503 -13.4964 -13.4964 -13.4334 -13.4334 2.2951 2.2951 2.9538 2.9538 5.8415 5.8415 6.2036 6.2036 8.1691 8.1691 9.2063 9.2063 9.6599 9.6599 11.0835 11.0835 11.4291 11.4291 11.8784 11.8784 12.0531 12.0531 12.0895 12.0895 12.5163 12.5163 12.7120 12.7120 12.8869 12.8869 13.1079 13.1079 13.6608 13.6608 14.3724 14.3724 14.4365 14.4365 14.7609 14.7609 15.0170 15.0170 15.4137 15.4137 15.7065 15.7065 15.8884 15.8884 16.0295 16.0295 16.3745 16.3745 16.5486 16.5486 16.5746 16.5746 16.8958 16.8958 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 0.0011 0.0011 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 = 0.2500 0.2500 0.2465 ( 6826 PWs) bands (ev): -47.2262 -47.2262 -47.2211 -47.2211 -47.2209 -47.2209 -47.2192 -47.2192 -47.0160 -47.0160 -47.0141 -47.0141 -21.5932 -21.5932 -21.5887 -21.5887 -21.5785 -21.5785 -21.5732 -21.5732 -21.3486 -21.3486 -21.3307 -21.3307 -14.0348 -14.0348 -14.0047 -14.0047 -13.9806 -13.9806 -13.9515 -13.9515 -13.9317 -13.9317 -13.9231 -13.9231 -13.8933 -13.8933 -13.8228 -13.8228 -13.6503 -13.6503 -13.5687 -13.5687 -13.5041 -13.5041 -13.4531 -13.4531 2.4563 2.4563 3.0364 3.0364 5.9779 5.9779 6.2590 6.2590 8.3931 8.3931 9.3456 9.3456 9.7124 9.7124 11.1481 11.1481 11.3230 11.3230 11.5482 11.5482 11.7741 11.7741 12.1307 12.1307 12.1687 12.1687 12.6525 12.6525 12.7547 12.7547 13.0935 13.0935 13.3491 13.3491 14.1187 14.1187 14.2461 14.2461 14.5347 14.5347 14.6459 14.6459 15.1742 15.1742 15.5543 15.5543 15.8236 15.8236 16.1702 16.1702 16.6513 16.6513 16.7662 16.7662 17.1499 17.1499 17.2735 17.2735 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 0.9235 0.9235 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 = 0.2500 0.2500 0.4930 ( 6813 PWs) bands (ev): -47.2236 -47.2236 -47.2197 -47.2197 -47.2190 -47.2190 -47.2177 -47.2177 -47.0152 -47.0152 -47.0141 -47.0141 -21.5950 -21.5950 -21.5922 -21.5922 -21.5824 -21.5824 -21.5799 -21.5799 -21.3586 -21.3586 -21.3469 -21.3469 -14.0746 -14.0746 -14.0157 -14.0157 -14.0038 -14.0038 -13.9722 -13.9722 -13.9475 -13.9475 -13.9215 -13.9215 -13.8745 -13.8745 -13.8360 -13.8360 -13.6333 -13.6333 -13.6077 -13.6077 -13.5301 -13.5301 -13.4958 -13.4958 2.8858 2.8858 3.2349 3.2349 6.3248 6.3248 6.4278 6.4278 8.9173 8.9173 9.6856 9.6856 9.7080 9.7080 10.4949 10.4949 10.8027 10.8027 11.1384 11.1384 11.2535 11.2535 12.1111 12.1111 12.2212 12.2212 12.4079 12.4079 12.6142 12.6142 13.1170 13.1170 13.2276 13.2276 13.6968 13.6968 13.7741 13.7741 14.0584 14.0584 14.4084 14.4084 14.5577 14.5577 15.4975 15.4975 16.1602 16.1602 16.3134 16.3134 16.7916 16.7916 16.9991 16.9991 17.3470 17.3470 17.6055 17.6056 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 0.0001 0.0001 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 = 0.2500 0.2500 0.7396 ( 6812 PWs) bands (ev): -47.2211 -47.2211 -47.2182 -47.2182 -47.2172 -47.2172 -47.2162 -47.2162 -47.0143 -47.0143 -47.0140 -47.0140 -21.5993 -21.5993 -21.5959 -21.5959 -21.5895 -21.5895 -21.5805 -21.5805 -21.3689 -21.3689 -21.3640 -21.3640 -14.1170 -14.1170 -14.0416 -14.0416 -14.0263 -14.0263 -14.0026 -14.0026 -13.9486 -13.9486 -13.9116 -13.9116 -13.8575 -13.8575 -13.8323 -13.8323 -13.6581 -13.6581 -13.6038 -13.6038 -13.5765 -13.5765 -13.5269 -13.5269 3.4009 3.4009 3.4308 3.4308 6.6861 6.6861 6.7216 6.7216 8.7415 8.7415 9.3286 9.3286 10.0548 10.0548 10.2790 10.2790 10.6850 10.6850 10.8934 10.8934 10.9931 10.9931 11.6510 11.6510 11.7927 11.7927 12.3229 12.3229 12.8900 12.8900 13.1036 13.1036 13.2576 13.2576 13.4935 13.4935 13.5209 13.5209 13.9745 13.9745 14.1677 14.1677 14.1769 14.1769 15.9537 15.9537 16.1482 16.1482 16.3790 16.3790 16.9435 16.9435 17.0465 17.0465 17.4418 17.4419 17.9142 17.9143 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 0.9997 0.9997 0.9995 0.9995 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 = 0.2500 0.2500-0.9861 ( 6804 PWs) bands (ev): -47.2201 -47.2201 -47.2176 -47.2176 -47.2164 -47.2164 -47.2156 -47.2156 -47.0140 -47.0140 -47.0140 -47.0140 -21.6015 -21.6015 -21.5974 -21.5974 -21.5928 -21.5928 -21.5796 -21.5796 -21.3732 -21.3732 -21.3713 -21.3713 -14.1348 -14.1348 -14.0536 -14.0536 -14.0356 -14.0356 -14.0147 -14.0147 -13.9505 -13.9505 -13.9052 -13.9052 -13.8562 -13.8562 -13.8224 -13.8224 -13.6686 -13.6686 -13.6063 -13.6063 -13.5929 -13.5929 -13.5394 -13.5394 3.5105 3.5105 3.6549 3.6549 6.8708 6.8708 6.9151 6.9151 8.2382 8.2382 9.1852 9.1852 10.2124 10.2124 10.2980 10.2980 10.7084 10.7084 10.8750 10.8750 11.0930 11.0930 11.4423 11.4423 11.6755 11.6755 12.3213 12.3213 12.5845 12.5845 12.9434 12.9434 13.2987 13.2987 13.4930 13.4930 13.5916 13.5916 13.8880 13.8880 14.0607 14.0607 14.2984 14.2984 15.9512 15.9512 16.4207 16.4207 16.5018 16.5018 16.5659 16.5659 17.3796 17.3796 17.9333 17.9333 18.1309 18.1309 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 0.2056 0.2056 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 = 0.2500-0.5000 0.0000 ( 6814 PWs) bands (ev): -47.2245 -47.2245 -47.2245 -47.2245 -47.2207 -47.2207 -47.2207 -47.2207 -47.0152 -47.0152 -47.0152 -47.0152 -21.5928 -21.5928 -21.5928 -21.5928 -21.5701 -21.5701 -21.5701 -21.5701 -21.3346 -21.3346 -21.3346 -21.3346 -14.0053 -14.0053 -14.0053 -14.0053 -13.9751 -13.9751 -13.9751 -13.9751 -13.9116 -13.9116 -13.9116 -13.9116 -13.8565 -13.8565 -13.8565 -13.8565 -13.6157 -13.6157 -13.6157 -13.6157 -13.4545 -13.4545 -13.4545 -13.4545 2.6499 2.6499 2.6499 2.6499 5.8747 5.8747 5.8747 5.8747 8.5185 8.5185 8.5185 8.5185 10.6458 10.6458 10.6458 10.6458 11.7172 11.7172 11.7172 11.7172 12.3475 12.3475 12.3475 12.3475 12.5173 12.5173 12.5173 12.5173 12.9744 12.9744 12.9744 12.9744 14.1439 14.1439 14.1439 14.1439 14.5654 14.5654 14.5654 14.5654 14.9681 14.9681 14.9681 14.9681 16.0407 16.0407 16.0407 16.0407 16.1728 16.1728 16.1728 16.1728 16.3074 16.3074 16.3074 16.3074 16.8030 16.8030 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 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 = 0.2500-0.5000 0.2465 ( 6816 PWs) bands (ev): -47.2236 -47.2236 -47.2236 -47.2236 -47.2201 -47.2201 -47.2201 -47.2201 -47.0151 -47.0151 -47.0151 -47.0151 -21.5935 -21.5935 -21.5934 -21.5934 -21.5730 -21.5730 -21.5730 -21.5730 -21.3399 -21.3399 -21.3398 -21.3398 -14.0199 -14.0199 -14.0115 -14.0115 -13.9792 -13.9792 -13.9656 -13.9656 -13.9320 -13.9320 -13.9232 -13.9232 -13.8661 -13.8661 -13.8423 -13.8423 -13.6218 -13.6218 -13.6165 -13.6165 -13.4783 -13.4783 -13.4628 -13.4628 2.7754 2.7754 2.7761 2.7761 5.9718 5.9718 5.9820 5.9820 8.6865 8.6865 8.6997 8.6997 10.6183 10.6183 10.6320 10.6320 11.6968 11.6968 11.6994 11.6994 11.8527 11.8527 11.8704 11.8704 12.5206 12.5206 12.5409 12.5409 13.0246 13.0246 13.0521 13.0521 13.5291 13.5291 13.5525 13.5525 14.4002 14.4002 14.4024 14.4024 14.8362 14.8362 14.8848 14.8848 15.5805 15.5805 15.6220 15.6220 16.5674 16.5674 16.5831 16.5831 16.9041 16.9041 16.9514 16.9514 17.1903 17.1905 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 0.0001 0.0001 0.0001 0.0001 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 = 0.2500-0.5000 0.4930 ( 6826 PWs) bands (ev): -47.2216 -47.2216 -47.2216 -47.2216 -47.2185 -47.2185 -47.2185 -47.2185 -47.0146 -47.0146 -47.0146 -47.0146 -21.5952 -21.5952 -21.5949 -21.5949 -21.5797 -21.5797 -21.5795 -21.5795 -21.3531 -21.3531 -21.3530 -21.3530 -14.0512 -14.0512 -14.0414 -14.0414 -13.9873 -13.9873 -13.9828 -13.9828 -13.9450 -13.9450 -13.9337 -13.9337 -13.8622 -13.8622 -13.8376 -13.8376 -13.6315 -13.6315 -13.6235 -13.6235 -13.5205 -13.5205 -13.4969 -13.4969 3.0976 3.0976 3.0997 3.0997 6.2315 6.2315 6.2462 6.2462 9.1286 9.1286 9.1339 9.1339 10.2114 10.2114 10.2318 10.2318 11.0526 11.0526 11.0856 11.0856 11.9170 11.9170 11.9279 11.9279 12.3575 12.3575 12.3837 12.3837 12.8030 12.8030 12.8375 12.8375 13.3074 13.3074 13.3656 13.3656 13.9968 13.9968 14.0122 14.0122 14.1743 14.1743 14.2207 14.2207 15.9566 15.9566 15.9619 15.9619 16.6419 16.6419 16.6725 16.6725 17.3635 17.3635 17.3738 17.3738 17.5339 17.5339 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 0.9996 0.9996 0.9874 0.9874 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 = 0.2500-0.5000 0.7396 ( 6804 PWs) bands (ev): -47.2196 -47.2196 -47.2196 -47.2196 -47.2168 -47.2168 -47.2168 -47.2168 -47.0142 -47.0142 -47.0142 -47.0142 -21.5978 -21.5978 -21.5973 -21.5973 -21.5850 -21.5850 -21.5846 -21.5846 -21.3666 -21.3666 -21.3664 -21.3664 -14.0841 -14.0841 -14.0770 -14.0770 -14.0138 -14.0138 -14.0129 -14.0129 -13.9405 -13.9405 -13.9199 -13.9199 -13.8511 -13.8511 -13.8440 -13.8440 -13.6323 -13.6323 -13.6304 -13.6304 -13.5586 -13.5586 -13.5384 -13.5384 3.4548 3.4548 3.4573 3.4573 6.5561 6.5561 6.5664 6.5664 9.0178 9.0178 9.0532 9.0532 10.0712 10.0712 10.1183 10.1183 10.8963 10.8963 10.9514 10.9514 11.4551 11.4551 11.5170 11.5170 12.1453 12.1453 12.1597 12.1597 12.9168 12.9168 12.9860 12.9860 13.2845 13.2845 13.3007 13.3007 13.6428 13.6428 13.6655 13.6655 13.9000 13.9000 13.9357 13.9357 16.3807 16.3807 16.3985 16.3985 16.9502 16.9502 16.9895 16.9895 17.3128 17.3128 17.3373 17.3373 17.8701 17.8702 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 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 = 0.2500-0.5000-0.9861 ( 6808 PWs) bands (ev): -47.2188 -47.2188 -47.2188 -47.2188 -47.2161 -47.2161 -47.2161 -47.2161 -47.0140 -47.0140 -47.0140 -47.0140 -21.5992 -21.5992 -21.5992 -21.5992 -21.5864 -21.5864 -21.5864 -21.5864 -21.3722 -21.3722 -21.3722 -21.3722 -14.0958 -14.0958 -14.0958 -14.0958 -14.0245 -14.0245 -14.0245 -14.0245 -13.9278 -13.9278 -13.9278 -13.9278 -13.8455 -13.8455 -13.8455 -13.8455 -13.6295 -13.6295 -13.6295 -13.6295 -13.5673 -13.5673 -13.5673 -13.5673 3.6172 3.6172 3.6172 3.6172 6.7464 6.7464 6.7464 6.7464 8.6674 8.6674 8.6674 8.6674 10.3769 10.3769 10.3769 10.3769 10.9824 10.9824 10.9824 10.9824 11.1534 11.1534 11.1534 11.1534 12.1434 12.1434 12.1434 12.1434 12.7860 12.7860 12.7860 12.7860 13.2989 13.2989 13.2989 13.2989 13.5433 13.5433 13.5433 13.5433 13.9322 13.9322 13.9322 13.9322 16.4026 16.4026 16.4026 16.4026 17.3872 17.3872 17.3872 17.3872 17.6574 17.6574 17.6575 17.6575 17.8042 17.8043 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 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 =-0.5000-0.5000 0.0000 ( 6856 PWs) bands (ev): -47.2227 -47.2227 -47.2227 -47.2227 -47.2225 -47.2225 -47.2225 -47.2225 -47.0152 -47.0152 -47.0152 -47.0152 -21.5963 -21.5963 -21.5963 -21.5963 -21.5662 -21.5662 -21.5662 -21.5662 -21.3354 -21.3354 -21.3354 -21.3354 -14.0103 -14.0103 -14.0103 -14.0103 -13.9741 -13.9741 -13.9741 -13.9741 -13.9199 -13.9199 -13.9199 -13.9199 -13.8216 -13.8216 -13.8216 -13.8216 -13.6523 -13.6523 -13.6523 -13.6523 -13.4416 -13.4416 -13.4416 -13.4416 2.7263 2.7263 2.7263 2.7263 5.5930 5.5930 5.5930 5.5930 8.8688 8.8688 8.8688 8.8688 10.3847 10.3847 10.3847 10.3847 11.7726 11.7726 11.7726 11.7726 12.3862 12.3862 12.3862 12.3862 12.6994 12.6994 12.6994 12.6994 13.3123 13.3123 13.3123 13.3123 14.2548 14.2548 14.2548 14.2548 14.2840 14.2840 14.2840 14.2840 14.6274 14.6274 14.6274 14.6274 15.7608 15.7608 15.7608 15.7608 16.1560 16.1560 16.1560 16.1560 16.7338 16.7338 16.7338 16.7339 16.7758 16.7758 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 0.8647 0.8647 0.8647 0.8647 0.4261 0.4261 0.4261 0.4261 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 =-0.5000-0.5000 0.2465 ( 6824 PWs) bands (ev): -47.2219 -47.2219 -47.2219 -47.2219 -47.2218 -47.2218 -47.2218 -47.2218 -47.0151 -47.0151 -47.0151 -47.0151 -21.5964 -21.5964 -21.5964 -21.5964 -21.5695 -21.5695 -21.5695 -21.5695 -21.3405 -21.3405 -21.3405 -21.3405 -14.0072 -14.0072 -14.0072 -14.0072 -13.9839 -13.9839 -13.9839 -13.9839 -13.9336 -13.9336 -13.9336 -13.9336 -13.8315 -13.8315 -13.8315 -13.8315 -13.6425 -13.6425 -13.6425 -13.6425 -13.4614 -13.4614 -13.4614 -13.4614 2.8447 2.8447 2.8447 2.8447 5.7295 5.7295 5.7295 5.7295 9.0368 9.0368 9.0368 9.0368 10.2551 10.2551 10.2551 10.2551 11.7887 11.7887 11.7887 11.7887 12.0061 12.0061 12.0061 12.0061 12.6778 12.6778 12.6778 12.6778 13.3435 13.3435 13.3435 13.3435 13.6912 13.6912 13.6912 13.6912 14.0038 14.0038 14.0038 14.0038 14.4325 14.4325 14.4325 14.4325 15.9932 15.9932 15.9932 15.9932 16.6186 16.6186 16.6186 16.6186 16.7097 16.7097 16.7097 16.7098 17.2246 17.2246 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 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 =-0.5000-0.5000 0.4930 ( 6808 PWs) bands (ev): -47.2205 -47.2205 -47.2205 -47.2205 -47.2196 -47.2196 -47.2196 -47.2196 -47.0146 -47.0146 -47.0146 -47.0146 -21.5967 -21.5967 -21.5967 -21.5967 -21.5775 -21.5775 -21.5775 -21.5775 -21.3533 -21.3533 -21.3533 -21.3533 -14.0266 -14.0266 -14.0266 -14.0266 -14.0037 -14.0037 -14.0037 -14.0037 -13.9441 -13.9441 -13.9441 -13.9441 -13.8460 -13.8460 -13.8460 -13.8460 -13.6276 -13.6276 -13.6276 -13.6276 -13.5087 -13.5087 -13.5087 -13.5087 3.1506 3.1506 3.1506 3.1506 6.0737 6.0737 6.0737 6.0737 9.4937 9.4937 9.4937 9.4937 9.7048 9.7048 9.7048 9.7048 11.3108 11.3108 11.3108 11.3108 12.1944 12.1944 12.1944 12.1944 12.4897 12.4897 12.4897 12.4897 12.6839 12.6839 12.6839 12.6839 13.4082 13.4082 13.4082 13.4082 13.7507 13.7507 13.7507 13.7507 14.0379 14.0379 14.0379 14.0379 16.3065 16.3065 16.3065 16.3065 16.9422 16.9422 16.9422 16.9422 17.3608 17.3609 17.3609 17.3610 17.7011 17.7011 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 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 =-0.5000-0.5000 0.7396 ( 6816 PWs) bands (ev): -47.2190 -47.2190 -47.2190 -47.2190 -47.2174 -47.2174 -47.2174 -47.2174 -47.0142 -47.0142 -47.0142 -47.0142 -21.5966 -21.5966 -21.5966 -21.5966 -21.5858 -21.5858 -21.5858 -21.5858 -21.3666 -21.3666 -21.3666 -21.3666 -14.0676 -14.0676 -14.0676 -14.0676 -14.0256 -14.0256 -14.0256 -14.0256 -13.9300 -13.9300 -13.9300 -13.9300 -13.8520 -13.8520 -13.8520 -13.8520 -13.6251 -13.6251 -13.6251 -13.6251 -13.5517 -13.5517 -13.5517 -13.5517 3.4951 3.4951 3.4951 3.4951 6.4486 6.4486 6.4486 6.4486 9.0154 9.0154 9.0154 9.0154 10.0699 10.0699 10.0699 10.0699 11.1560 11.1560 11.1560 11.1560 11.3693 11.3693 11.3693 11.3693 12.4480 12.4480 12.4480 12.4480 13.0650 13.0650 13.0650 13.0650 13.0927 13.0927 13.0927 13.0927 13.4703 13.4703 13.4703 13.4703 13.7292 13.7292 13.7292 13.7292 16.6116 16.6116 16.6116 16.6116 17.3412 17.3412 17.3412 17.3412 17.7205 17.7205 17.7205 17.7205 17.8418 17.8418 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 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 =-0.5000-0.5000-0.9861 ( 6808 PWs) bands (ev): -47.2184 -47.2184 -47.2184 -47.2184 -47.2165 -47.2165 -47.2165 -47.2165 -47.0140 -47.0140 -47.0140 -47.0140 -21.5965 -21.5965 -21.5965 -21.5965 -21.5891 -21.5891 -21.5891 -21.5891 -21.3723 -21.3723 -21.3723 -21.3723 -14.0861 -14.0861 -14.0861 -14.0861 -14.0338 -14.0338 -14.0338 -14.0338 -13.9251 -13.9251 -13.9251 -13.9251 -13.8496 -13.8496 -13.8496 -13.8496 -13.6312 -13.6312 -13.6312 -13.6312 -13.5647 -13.5647 -13.5647 -13.5647 3.6538 3.6538 3.6538 3.6538 6.6176 6.6176 6.6176 6.6176 8.7244 8.7244 8.7244 8.7244 10.3678 10.3678 10.3678 10.3678 10.9911 10.9911 10.9911 10.9911 11.1519 11.1519 11.1519 11.1519 12.3988 12.3988 12.3988 12.3988 13.0789 13.0789 13.0789 13.0789 13.1274 13.1274 13.1274 13.1274 13.3351 13.3351 13.3351 13.3351 13.6204 13.6204 13.6204 13.6204 16.2329 16.2329 16.2329 16.2329 18.0184 18.0184 18.0185 18.0185 18.0433 18.0433 18.0433 18.0434 18.1123 18.1123 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 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 14.2800 ev ! total energy = -798.54129274 Ry Harris-Foulkes estimate = -798.54129274 Ry estimated scf accuracy < 6.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -111.86433357 Ry hartree contribution = 93.38383831 Ry xc contribution = -277.07188497 Ry ewald contribution = -502.98865689 Ry smearing contrib. (-TS) = -0.00025563 Ry convergence has been achieved in 9 iterations Writing output data file Hf3Ge2.save init_run : 3.74s CPU 3.89s WALL ( 1 calls) electrons : 99.16s CPU 100.28s WALL ( 1 calls) Called by init_run: wfcinit : 3.46s CPU 3.56s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 86.52s CPU 87.49s WALL ( 10 calls) sum_band : 11.77s CPU 11.87s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.84s CPU 0.87s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.26s WALL ( 630 calls) cegterg : 82.60s CPU 83.50s WALL ( 300 calls) Called by sum_band: sum_band:bec : 2.35s CPU 2.33s WALL ( 300 calls) addusdens : 0.38s CPU 0.39s WALL ( 10 calls) Called by *egterg: h_psi : 46.24s CPU 46.90s WALL ( 1444 calls) s_psi : 5.26s CPU 5.19s WALL ( 1444 calls) g_psi : 0.14s CPU 0.12s WALL ( 1114 calls) cdiaghg : 23.34s CPU 23.61s WALL ( 1384 calls) cegterg:over : 3.70s CPU 3.66s WALL ( 1114 calls) cegterg:upda : 2.95s CPU 3.02s WALL ( 1114 calls) cegterg:last : 1.10s CPU 1.12s WALL ( 300 calls) cdiaghg:chol : 1.26s CPU 1.40s WALL ( 1384 calls) cdiaghg:inve : 1.06s CPU 1.06s WALL ( 1384 calls) cdiaghg:para : 1.90s CPU 1.89s WALL ( 2768 calls) Called by h_psi: h_psi:vloc : 35.29s CPU 35.93s WALL ( 1444 calls) h_psi:vnl : 10.63s CPU 10.74s WALL ( 1444 calls) add_vuspsi : 5.63s CPU 5.76s WALL ( 1444 calls) General routines calbec : 6.88s CPU 6.82s WALL ( 1744 calls) fft : 0.08s CPU 0.09s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 39.62s CPU 40.19s WALL ( 403448 calls) interpolate : 0.04s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 15.22s CPU 15.61s WALL ( 403832 calls) PWSCF : 1m47.91s CPU 1m50.64s WALL This run was terminated on: 19: 2:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=