Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:40:23 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 22 6 1982 890 134 Max 39 23 7 1989 915 141 Sum 2749 1639 463 142973 65309 9805 bravais-lattice index = 14 lattice parameter (alat) = 11.1237 a.u. unit-cell volume = 1451.1408 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 4 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.123683 celldm(2)= 1.000000 celldm(3)= 1.217399 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 1.217399 ) 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 0.821423 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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. # 4 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Nb 13.00 92.90640 Nb( 1.00) Sr 10.00 87.62000 Sr( 1.00) O 6.00 15.99940 O( 1.00) 12 Sym. Ops., with inversion, found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 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 inv. 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 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2053558), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.4107115), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.2053558), wk = 0.0416667 k( 6) = ( 0.0000000 0.1924501 -0.4107115), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.2053558), wk = 0.0416667 k( 9) = ( 0.0000000 0.3849002 -0.4107115), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.2053558), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.4107115), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.2053558), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.4107115), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.2053558), wk = 0.0833333 k( 18) = ( 0.1666667 0.4811252 -0.4107115), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.2053558), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.4107115), wk = 0.0138889 k( 22) = ( 0.0000000 0.1924501 -0.2053558), wk = 0.0416667 k( 23) = ( 0.0000000 0.3849002 -0.2053558), wk = 0.0416667 k( 24) = ( -0.1666667 0.4811252 -0.2053558), wk = 0.0833333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0416667 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0833333 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 22) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0416667 k( 23) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0416667 k( 24) = ( -0.1666667 0.5000000 -0.2500000), wk = 0.0833333 Dense grid: 142973 G-vectors FFT dimensions: ( 64, 64, 80) Smooth grid: 65309 G-vectors FFT dimensions: ( 50, 50, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 240, 144) NL pseudopotentials 0.61 Mb ( 120, 333) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 1988) G-vector shells 0.01 Mb ( 1005) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.11 Mb ( 240, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.46 Mb ( 333, 2, 144) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 119.93862, renormalised to 120.00000 Starting wfc are 170 randomized atomic wfcs total cpu time spent up to now is 18.0 secs per-process dynamical memory: 76.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 total cpu time spent up to now is 36.8 secs total energy = -782.58444652 Ry Harris-Foulkes estimate = -789.10665410 Ry estimated scf accuracy < 8.13181843 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-03, avg # of iterations = 4.4 total cpu time spent up to now is 60.8 secs total energy = -775.16212412 Ry Harris-Foulkes estimate = -799.25906850 Ry estimated scf accuracy < 90.55365521 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-03, avg # of iterations = 4.1 total cpu time spent up to now is 82.3 secs total energy = -786.99025813 Ry Harris-Foulkes estimate = -788.92906516 Ry estimated scf accuracy < 6.84952307 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-03, avg # of iterations = 1.2 total cpu time spent up to now is 93.6 secs total energy = -787.25955558 Ry Harris-Foulkes estimate = -787.51524247 Ry estimated scf accuracy < 1.76864503 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-03, avg # of iterations = 4.5 total cpu time spent up to now is 113.2 secs total energy = -787.65322938 Ry Harris-Foulkes estimate = -787.72266354 Ry estimated scf accuracy < 0.64129994 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-04, avg # of iterations = 1.7 total cpu time spent up to now is 124.8 secs total energy = -787.53313886 Ry Harris-Foulkes estimate = -787.66388805 Ry estimated scf accuracy < 0.46585601 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-04, avg # of iterations = 5.3 total cpu time spent up to now is 144.1 secs total energy = -787.57159373 Ry Harris-Foulkes estimate = -787.66673211 Ry estimated scf accuracy < 0.46378646 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-04, avg # of iterations = 1.0 total cpu time spent up to now is 154.9 secs total energy = -787.55368246 Ry Harris-Foulkes estimate = -787.58831933 Ry estimated scf accuracy < 0.14458331 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 3.6 total cpu time spent up to now is 171.0 secs total energy = -787.58706846 Ry Harris-Foulkes estimate = -787.58733502 Ry estimated scf accuracy < 0.00280421 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-06, avg # of iterations = 7.4 total cpu time spent up to now is 199.4 secs total energy = -787.58739549 Ry Harris-Foulkes estimate = -787.58806403 Ry estimated scf accuracy < 0.00388438 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-06, avg # of iterations = 1.4 total cpu time spent up to now is 210.3 secs total energy = -787.58715665 Ry Harris-Foulkes estimate = -787.58759516 Ry estimated scf accuracy < 0.00145941 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-06, avg # of iterations = 4.0 total cpu time spent up to now is 226.6 secs total energy = -787.58742160 Ry Harris-Foulkes estimate = -787.58743537 Ry estimated scf accuracy < 0.00006868 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-08, avg # of iterations = 3.1 total cpu time spent up to now is 241.0 secs total energy = -787.58742546 Ry Harris-Foulkes estimate = -787.58743316 Ry estimated scf accuracy < 0.00002619 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 3.9 total cpu time spent up to now is 256.1 secs total energy = -787.58742783 Ry Harris-Foulkes estimate = -787.58742990 Ry estimated scf accuracy < 0.00000749 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 3.7 total cpu time spent up to now is 271.0 secs total energy = -787.58742878 Ry Harris-Foulkes estimate = -787.58742893 Ry estimated scf accuracy < 0.00000044 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-10, avg # of iterations = 4.5 total cpu time spent up to now is 291.1 secs total energy = -787.58742907 Ry Harris-Foulkes estimate = -787.58742916 Ry estimated scf accuracy < 0.00000032 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-10, avg # of iterations = 1.0 total cpu time spent up to now is 302.4 secs total energy = -787.58742906 Ry Harris-Foulkes estimate = -787.58742909 Ry estimated scf accuracy < 0.00000007 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-11, avg # of iterations = 4.0 total cpu time spent up to now is 321.4 secs total energy = -787.58742910 Ry Harris-Foulkes estimate = -787.58742912 Ry estimated scf accuracy < 0.00000007 Ry iteration # 19 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-11, avg # of iterations = 1.0 total cpu time spent up to now is 333.1 secs total energy = -787.58742910 Ry Harris-Foulkes estimate = -787.58742910 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-11, avg # of iterations = 4.0 total cpu time spent up to now is 349.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8165 PWs) bands (ev): -44.8820 -44.8820 -44.8801 -44.8801 -22.4009 -22.4009 -22.3732 -22.3732 -20.3416 -20.3416 -20.2980 -20.2980 -20.2594 -20.2594 -20.2174 -20.2174 -19.0390 -19.0390 -15.4545 -15.4545 -15.3980 -15.3980 -13.9427 -13.9427 -7.2893 -7.2893 -6.6618 -6.6618 -6.4801 -6.4801 -6.3682 -6.3682 -6.3445 -6.3445 -6.3163 -6.3163 -5.5829 -5.5829 -5.5511 -5.5511 -5.4371 -5.4371 -2.1638 -2.1638 -2.1557 -2.1557 -1.2826 -1.2826 -0.8176 -0.8176 -0.6733 -0.6733 -0.4560 -0.4560 -0.3000 -0.3000 -0.2025 -0.2025 -0.0194 -0.0194 0.1796 0.1796 1.1446 1.1446 1.3314 1.3314 6.1907 6.1907 6.2634 6.2634 6.2865 6.2865 7.0284 7.0284 7.0566 7.0566 7.1849 7.1849 7.3333 7.3333 7.5760 7.5760 7.6046 7.6046 7.8095 7.8095 7.9326 7.9326 8.2666 8.2666 8.6837 8.6837 8.8177 8.8177 8.9456 8.9456 9.0480 9.0480 9.0632 9.0632 9.2030 9.2030 9.6018 9.6018 9.6313 9.6313 9.8838 9.8838 9.9568 9.9568 10.0112 10.0112 10.0564 10.0564 10.4268 10.4268 10.5911 10.5911 10.9998 10.9998 11.8565 11.8565 12.1172 12.1172 12.1721 12.1721 13.5865 13.5865 13.6754 13.6754 13.7340 13.7340 14.6791 14.6791 14.7089 14.7089 15.5736 15.5736 15.5828 15.5828 15.8610 15.8610 16.6920 16.6920 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 k = 0.0000 0.0000 0.2054 ( 8154 PWs) bands (ev): -44.8818 -44.8818 -44.8802 -44.8802 -22.4009 -22.4009 -22.3733 -22.3733 -20.3412 -20.3412 -20.2988 -20.2988 -20.2594 -20.2594 -20.2174 -20.2174 -19.0385 -19.0385 -15.4500 -15.4500 -15.4008 -15.4008 -13.9470 -13.9470 -7.2487 -7.2487 -6.5953 -6.5953 -6.5070 -6.5070 -6.4379 -6.4379 -6.2846 -6.2846 -6.2186 -6.2186 -5.6183 -5.6183 -5.5930 -5.5930 -5.5859 -5.5859 -2.2622 -2.2622 -2.0753 -2.0753 -1.2031 -1.2031 -0.7443 -0.7443 -0.6449 -0.6449 -0.4871 -0.4871 -0.3726 -0.3726 -0.3013 -0.3013 0.0875 0.0875 0.2096 0.2096 1.0913 1.0913 1.3512 1.3512 6.1111 6.1111 6.1502 6.1502 6.2735 6.2735 6.7751 6.7751 7.1421 7.1421 7.3607 7.3607 7.5654 7.5654 7.7066 7.7066 7.7886 7.7886 7.8782 7.8782 7.9674 7.9674 8.4394 8.4394 8.7876 8.7876 8.8235 8.8235 8.8828 8.8828 8.9667 8.9667 8.9760 8.9760 9.0580 9.0580 9.5273 9.5273 9.5836 9.5836 9.8477 9.8477 10.0224 10.0224 10.0739 10.0739 10.1516 10.1516 10.2017 10.2017 10.3101 10.3101 10.6391 10.6391 12.0956 12.0956 12.2465 12.2465 12.3008 12.3008 13.4588 13.4588 13.5668 13.5668 13.6243 13.6243 15.0358 15.0358 15.0650 15.0650 15.6668 15.6668 15.6693 15.6693 16.0415 16.0415 16.2781 16.2781 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 k = 0.0000 0.0000-0.4107 ( 8214 PWs) bands (ev): -44.8819 -44.8819 -44.8805 -44.8805 -22.4008 -22.4008 -22.3734 -22.3734 -20.3408 -20.3408 -20.2995 -20.2995 -20.2594 -20.2594 -20.2174 -20.2174 -19.0380 -19.0380 -15.4448 -15.4448 -15.4042 -15.4042 -13.9513 -13.9513 -7.2126 -7.2126 -6.5500 -6.5500 -6.4702 -6.4702 -6.4567 -6.4567 -6.2265 -6.2265 -6.1536 -6.1536 -5.7980 -5.7980 -5.6529 -5.6529 -5.6253 -5.6253 -2.3116 -2.3116 -2.0405 -2.0405 -1.1170 -1.1170 -0.6702 -0.6702 -0.6160 -0.6160 -0.4919 -0.4919 -0.4258 -0.4258 -0.4227 -0.4227 0.1782 0.1782 0.2316 0.2316 1.0311 1.0311 1.3634 1.3634 6.0374 6.0374 6.0580 6.0580 6.1997 6.1997 6.8839 6.8839 7.1717 7.1717 7.3959 7.3959 7.8100 7.8100 7.8816 7.8816 7.9349 7.9349 7.9939 7.9939 8.0301 8.0301 8.1433 8.1433 8.5632 8.5632 8.6022 8.6022 8.9890 8.9890 9.2524 9.2524 9.3036 9.3036 9.3691 9.3691 9.4128 9.4128 9.4344 9.4344 9.7455 9.7455 9.7639 9.7639 9.9507 9.9507 10.1210 10.1210 10.1528 10.1528 10.1891 10.1891 10.2663 10.2663 12.3488 12.3488 12.3731 12.3731 12.4552 12.4552 13.2856 13.2856 13.4478 13.4478 13.5047 13.5047 15.5542 15.5542 15.5548 15.5548 15.5865 15.5865 15.6479 15.6479 15.6515 15.6515 16.4673 16.4676 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 k = 0.0000 0.1925-0.0000 ( 8143 PWs) bands (ev): -44.8816 -44.8816 -44.8802 -44.8802 -22.3994 -22.3994 -22.3749 -22.3749 -20.3394 -20.3394 -20.3020 -20.3020 -20.2557 -20.2557 -20.2198 -20.2198 -19.0380 -19.0380 -15.4510 -15.4510 -15.4002 -15.4002 -13.9406 -13.9406 -7.2998 -7.2998 -6.7392 -6.7392 -6.4600 -6.4600 -6.3555 -6.3555 -6.3084 -6.3084 -6.2888 -6.2888 -5.6247 -5.6247 -5.5759 -5.5759 -5.4824 -5.4824 -2.1303 -2.1303 -2.1160 -2.1160 -1.2718 -1.2718 -0.7958 -0.7958 -0.6410 -0.6410 -0.4141 -0.4141 -0.2225 -0.2225 -0.1819 -0.1819 0.0317 0.0317 0.1682 0.1682 1.1952 1.1952 1.3557 1.3557 6.0602 6.0602 6.1669 6.1669 6.2293 6.2293 6.7729 6.7729 6.8900 6.8900 7.2247 7.2247 7.3609 7.3609 7.6686 7.6686 7.7356 7.7356 7.8828 7.8828 8.1382 8.1382 8.4206 8.4206 8.6128 8.6128 8.6985 8.6985 8.7515 8.7515 8.9143 8.9143 9.0617 9.0617 9.1623 9.1623 9.4994 9.4994 9.6221 9.6221 9.6953 9.6953 9.7269 9.7269 9.8982 9.8982 10.0362 10.0362 10.2588 10.2588 10.4553 10.4553 10.7844 10.7844 12.0668 12.0668 12.3476 12.3476 12.4747 12.4747 13.5241 13.5241 13.6670 13.6670 13.7516 13.7516 14.8992 14.8992 14.9475 14.9475 15.6603 15.6603 15.8158 15.8158 16.2044 16.2044 16.6650 16.6650 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 k = 0.0000 0.1925 0.2054 ( 8141 PWs) bands (ev): -44.8817 -44.8817 -44.8802 -44.8802 -22.3993 -22.3993 -22.3750 -22.3750 -20.3392 -20.3392 -20.3027 -20.3027 -20.2558 -20.2558 -20.2197 -20.2197 -19.0376 -19.0376 -15.4471 -15.4471 -15.4024 -15.4024 -13.9449 -13.9449 -7.2362 -7.2362 -6.6714 -6.6714 -6.4833 -6.4833 -6.4122 -6.4122 -6.3169 -6.3169 -6.2592 -6.2592 -5.6348 -5.6348 -5.5985 -5.5985 -5.5626 -5.5626 -2.2154 -2.2154 -2.0476 -2.0476 -1.2085 -1.2085 -0.7290 -0.7290 -0.6209 -0.6209 -0.4441 -0.4441 -0.3006 -0.3006 -0.2474 -0.2474 0.1035 0.1035 0.1880 0.1880 1.1447 1.1447 1.3649 1.3649 6.0754 6.0754 6.1980 6.1980 6.3232 6.3232 6.8065 6.8065 6.9979 6.9979 7.2964 7.2964 7.5406 7.5406 7.5709 7.5709 7.7027 7.7027 7.8983 7.8983 7.9601 7.9601 8.3637 8.3637 8.7003 8.7003 8.7275 8.7275 8.7891 8.7891 8.8207 8.8207 8.8917 8.8917 9.2132 9.2132 9.4497 9.4497 9.5662 9.5662 9.7361 9.7361 9.7969 9.7969 9.9329 9.9329 9.9930 9.9930 10.0767 10.0767 10.4093 10.4093 10.7484 10.7484 12.1100 12.1100 12.5041 12.5041 12.6068 12.6068 13.4300 13.4300 13.6030 13.6030 13.6771 13.6771 15.2137 15.2137 15.2417 15.2417 15.5811 15.5811 15.7463 15.7463 16.2030 16.2030 16.5643 16.5643 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 k = 0.0000 0.1925-0.4107 ( 8170 PWs) bands (ev): -44.8818 -44.8818 -44.8803 -44.8803 -22.3993 -22.3993 -22.3751 -22.3751 -20.3389 -20.3389 -20.3034 -20.3034 -20.2558 -20.2558 -20.2196 -20.2196 -19.0371 -19.0371 -15.4425 -15.4425 -15.4051 -15.4051 -13.9491 -13.9491 -7.1870 -7.1870 -6.5804 -6.5804 -6.4930 -6.4930 -6.4299 -6.4299 -6.3425 -6.3425 -6.2127 -6.2127 -5.7498 -5.7498 -5.6385 -5.6385 -5.5879 -5.5879 -2.2591 -2.2591 -2.0160 -2.0160 -1.1379 -1.1379 -0.6450 -0.6450 -0.5884 -0.5884 -0.4656 -0.4656 -0.4137 -0.4137 -0.2920 -0.2920 0.1694 0.1694 0.2004 0.2004 1.0906 1.0906 1.3698 1.3698 6.0726 6.0726 6.1523 6.1523 6.2991 6.2991 6.9157 6.9157 7.0781 7.0781 7.3256 7.3256 7.5853 7.5853 7.7683 7.7683 7.9191 7.9191 8.0268 8.0268 8.0501 8.0501 8.0772 8.0772 8.4391 8.4391 8.5431 8.5431 8.7674 8.7674 8.8383 8.8383 9.0259 9.0259 9.1816 9.1816 9.4399 9.4399 9.5630 9.5630 9.6022 9.6022 9.9399 9.9399 9.9676 9.9676 10.0829 10.0829 10.1469 10.1469 10.1653 10.1653 10.3989 10.3989 12.3536 12.3536 12.5670 12.5670 12.6813 12.6813 13.3019 13.3019 13.5052 13.5052 13.6069 13.6069 15.5873 15.5873 15.6222 15.6222 15.6386 15.6386 15.6999 15.6999 15.8935 15.8935 16.4529 16.4529 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 k = 0.0000 0.3849-0.0000 ( 8153 PWs) bands (ev): -44.8814 -44.8814 -44.8805 -44.8805 -22.3953 -22.3953 -22.3794 -22.3794 -20.3340 -20.3340 -20.3104 -20.3104 -20.2482 -20.2482 -20.2257 -20.2257 -19.0361 -19.0361 -15.4421 -15.4421 -15.4066 -15.4066 -13.9362 -13.9362 -7.3103 -7.3103 -6.7916 -6.7916 -6.4783 -6.4783 -6.3767 -6.3767 -6.3048 -6.3048 -6.2562 -6.2562 -5.6687 -5.6687 -5.5979 -5.5979 -5.5401 -5.5401 -2.0630 -2.0630 -2.0361 -2.0361 -1.2663 -1.2663 -0.7559 -0.7559 -0.5838 -0.5838 -0.3043 -0.3043 -0.1720 -0.1720 -0.0141 -0.0141 0.0682 0.0682 0.1563 0.1563 1.2898 1.2898 1.4267 1.4267 6.0302 6.0302 6.0640 6.0640 6.1243 6.1243 6.4487 6.4487 6.7843 6.7843 7.2264 7.2264 7.3735 7.3735 7.5674 7.5674 7.7600 7.7600 7.8465 7.8465 8.0949 8.0949 8.2635 8.2635 8.2880 8.2880 8.5469 8.5469 8.7742 8.7742 9.0037 9.0037 9.0771 9.0771 9.2487 9.2487 9.2709 9.2709 9.4507 9.4507 9.5168 9.5168 9.5985 9.5985 9.6609 9.6609 10.0433 10.0433 10.0676 10.0676 10.2456 10.2456 10.4292 10.4292 12.3335 12.3335 12.8620 12.8620 13.0407 13.0407 13.3911 13.3911 13.5899 13.5899 13.7305 13.7305 15.3968 15.3968 15.5969 15.5969 15.8400 15.8400 15.9922 15.9922 16.5352 16.5352 16.6839 16.6839 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 k = 0.0000 0.3849 0.2054 ( 8151 PWs) bands (ev): -44.8815 -44.8815 -44.8804 -44.8804 -22.3953 -22.3953 -22.3794 -22.3794 -20.3341 -20.3341 -20.3107 -20.3107 -20.2484 -20.2484 -20.2253 -20.2253 -19.0358 -19.0358 -15.4395 -15.4395 -15.4073 -15.4073 -13.9404 -13.9404 -7.2052 -7.2052 -6.7557 -6.7557 -6.5049 -6.5049 -6.4328 -6.4328 -6.3328 -6.3328 -6.3241 -6.3241 -5.6243 -5.6243 -5.6056 -5.6056 -5.5578 -5.5578 -2.1150 -2.1150 -1.9982 -1.9982 -1.2258 -1.2258 -0.6921 -0.6921 -0.5725 -0.5725 -0.3209 -0.3209 -0.2628 -0.2628 -0.0409 -0.0409 0.0853 0.0853 0.1649 0.1649 1.2505 1.2505 1.4099 1.4099 6.1609 6.1609 6.2288 6.2288 6.3079 6.3079 6.6158 6.6158 6.9231 6.9231 7.2461 7.2461 7.3001 7.3001 7.4964 7.4964 7.5578 7.5578 7.8988 7.8988 7.9851 7.9851 8.3572 8.3572 8.3854 8.3854 8.4734 8.4734 8.5818 8.5818 8.6635 8.6635 8.8042 8.8042 8.9807 8.9807 9.2458 9.2458 9.3696 9.3696 9.5945 9.5945 9.7222 9.7222 9.8235 9.8235 9.8922 9.8922 10.2500 10.2500 10.4149 10.4149 10.7347 10.7347 12.1958 12.1958 12.9385 12.9385 13.1427 13.1427 13.3708 13.3708 13.6113 13.6113 13.7109 13.7109 15.4994 15.4994 15.6922 15.6922 15.7199 15.7199 15.7929 15.7929 16.3200 16.3200 16.7332 16.7333 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 k = 0.0000 0.3849-0.4107 ( 8146 PWs) bands (ev): -44.8814 -44.8814 -44.8804 -44.8804 -22.3953 -22.3953 -22.3795 -22.3795 -20.3340 -20.3340 -20.3112 -20.3112 -20.2485 -20.2485 -20.2252 -20.2252 -19.0354 -19.0354 -15.4362 -15.4362 -15.4087 -15.4087 -13.9446 -13.9446 -7.1307 -7.1307 -6.7177 -6.7177 -6.5707 -6.5707 -6.4615 -6.4615 -6.2952 -6.2952 -6.2725 -6.2725 -5.7332 -5.7332 -5.6344 -5.6344 -5.5661 -5.5661 -2.1470 -2.1470 -1.9748 -1.9748 -1.1728 -1.1728 -0.5899 -0.5899 -0.5391 -0.5391 -0.4240 -0.4240 -0.2762 -0.2762 -0.0727 -0.0727 0.0891 0.0891 0.1726 0.1726 1.2058 1.2058 1.3983 1.3983 6.1272 6.1272 6.1906 6.1906 6.2993 6.2993 6.7403 6.7403 7.0171 7.0171 7.3307 7.3307 7.5573 7.5573 7.5965 7.5965 7.8057 7.8057 7.8911 7.8911 8.0038 8.0038 8.2570 8.2570 8.3087 8.3087 8.3284 8.3284 8.5012 8.5012 8.5702 8.5702 8.7719 8.7719 8.9096 8.9096 9.2540 9.2540 9.3609 9.3609 9.5090 9.5090 9.6381 9.6381 9.7680 9.7680 10.0041 10.0041 10.2215 10.2215 10.3720 10.3720 10.6144 10.6144 12.2873 12.2873 12.9074 12.9074 13.1687 13.1687 13.3246 13.3246 13.5467 13.5467 13.7112 13.7112 15.5626 15.5626 15.7651 15.7651 15.8716 15.8716 15.9131 15.9131 16.4085 16.4085 16.5317 16.5317 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 k = 0.0000-0.5774 0.0000 ( 8154 PWs) bands (ev): -44.8813 -44.8813 -44.8806 -44.8806 -22.3920 -22.3920 -22.3829 -22.3829 -20.3296 -20.3296 -20.3159 -20.3159 -20.2433 -20.2433 -20.2300 -20.2300 -19.0352 -19.0352 -15.4354 -15.4354 -15.4122 -15.4122 -13.9340 -13.9340 -7.3131 -7.3131 -6.7651 -6.7651 -6.4873 -6.4873 -6.4851 -6.4851 -6.3004 -6.3004 -6.2354 -6.2354 -5.6974 -5.6974 -5.6100 -5.6100 -5.5171 -5.5171 -2.0301 -2.0301 -1.9940 -1.9940 -1.2724 -1.2724 -0.7367 -0.7367 -0.5609 -0.5609 -0.2305 -0.2305 -0.1292 -0.1292 -0.0049 -0.0049 0.1120 0.1120 0.1608 0.1608 1.3262 1.3262 1.4830 1.4830 5.9644 5.9644 6.0128 6.0128 6.2567 6.2567 6.3279 6.3279 6.9002 6.9002 7.2051 7.2051 7.2203 7.2203 7.5121 7.5121 7.6567 7.6567 7.7817 7.7817 7.8105 7.8105 8.1212 8.1212 8.1507 8.1507 8.4866 8.4866 8.8456 8.8456 9.1180 9.1180 9.1608 9.1608 9.1655 9.1655 9.2539 9.2539 9.3063 9.3063 9.4395 9.4395 9.5565 9.5565 9.5973 9.5973 10.0557 10.0557 10.0777 10.0777 10.2164 10.2164 10.3421 10.3421 12.4697 12.4697 13.1541 13.1541 13.3218 13.3218 13.4182 13.4182 13.4669 13.4669 13.5883 13.5883 15.7128 15.7128 15.8483 15.8483 15.9620 15.9620 16.3202 16.3202 16.3704 16.3704 16.6482 16.6482 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 k = 0.0000-0.5774 0.2054 ( 8158 PWs) bands (ev): -44.8813 -44.8813 -44.8807 -44.8807 -22.3920 -22.3920 -22.3829 -22.3829 -20.3299 -20.3299 -20.3161 -20.3161 -20.2436 -20.2436 -20.2297 -20.2297 -19.0348 -19.0348 -15.4335 -15.4335 -15.4121 -15.4121 -13.9382 -13.9382 -7.2198 -7.2198 -6.7659 -6.7659 -6.5809 -6.5809 -6.4634 -6.4634 -6.3086 -6.3086 -6.2061 -6.2061 -5.6855 -5.6855 -5.6249 -5.6249 -5.5835 -5.5835 -2.0621 -2.0621 -1.9733 -1.9733 -1.2303 -1.2303 -0.6707 -0.6707 -0.5401 -0.5401 -0.2916 -0.2916 -0.1185 -0.1185 -0.0326 -0.0326 0.0985 0.0985 0.1481 0.1481 1.2902 1.2902 1.4550 1.4550 6.0713 6.0713 6.1124 6.1124 6.1591 6.1591 6.4336 6.4336 7.1056 7.1056 7.1775 7.1775 7.2788 7.2788 7.6385 7.6385 7.6864 7.6864 7.8376 7.8376 7.9606 7.9606 8.0892 8.0892 8.1905 8.1905 8.5371 8.5371 8.5781 8.5781 8.6341 8.6341 8.9721 8.9721 9.0411 9.0411 9.2260 9.2260 9.3637 9.3637 9.4391 9.4391 9.5717 9.5717 9.6118 9.6118 10.0152 10.0152 10.1457 10.1457 10.2691 10.2691 10.4971 10.4971 12.3636 12.3636 13.1525 13.1525 13.2989 13.2989 13.4580 13.4580 13.5019 13.5019 13.5984 13.5984 15.6546 15.6546 15.9200 15.9200 16.0415 16.0415 16.1341 16.1341 16.3216 16.3216 16.6277 16.6277 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 k = 0.0000-0.5774-0.4107 ( 8156 PWs) bands (ev): -44.8813 -44.8813 -44.8807 -44.8807 -22.3920 -22.3920 -22.3829 -22.3829 -20.3301 -20.3301 -20.3162 -20.3162 -20.2438 -20.2438 -20.2293 -20.2293 -19.0345 -19.0345 -15.4315 -15.4315 -15.4121 -15.4121 -13.9423 -13.9423 -7.0959 -7.0959 -6.7619 -6.7619 -6.6961 -6.6961 -6.4375 -6.4375 -6.3279 -6.3279 -6.1628 -6.1628 -5.7667 -5.7667 -5.6342 -5.6342 -5.5830 -5.5830 -2.0821 -2.0821 -1.9635 -1.9635 -1.1870 -1.1870 -0.5565 -0.5565 -0.5196 -0.5196 -0.3992 -0.3992 -0.1352 -0.1352 -0.0390 -0.0390 0.0872 0.0872 0.1360 0.1360 1.2527 1.2527 1.4304 1.4304 6.0303 6.0303 6.1569 6.1569 6.2820 6.2820 6.6433 6.6433 7.0340 7.0340 7.3997 7.3997 7.4346 7.4346 7.4860 7.4860 7.7467 7.7467 7.8714 7.8714 8.0317 8.0317 8.2520 8.2520 8.3152 8.3152 8.5179 8.5179 8.5381 8.5381 8.5924 8.5924 8.6669 8.6669 8.7157 8.7157 8.9248 8.9248 9.2599 9.2599 9.4700 9.4700 9.5337 9.5337 9.7862 9.7862 9.8692 9.8692 10.1292 10.1292 10.3471 10.3471 10.7120 10.7120 12.2517 12.2517 13.1697 13.1697 13.2765 13.2765 13.5157 13.5157 13.5166 13.5166 13.6045 13.6045 15.5006 15.5006 15.9248 15.9248 16.0264 16.0264 16.2973 16.2973 16.3685 16.3685 16.6032 16.6032 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 k = 0.1667 0.2887-0.0000 ( 8132 PWs) bands (ev): -44.8814 -44.8814 -44.8804 -44.8804 -22.3965 -22.3965 -22.3781 -22.3781 -20.3356 -20.3356 -20.3081 -20.3081 -20.2503 -20.2503 -20.2240 -20.2240 -19.0366 -19.0366 -15.4446 -15.4446 -15.4048 -15.4048 -13.9373 -13.9373 -7.3033 -7.3033 -6.7945 -6.7945 -6.4625 -6.4625 -6.3652 -6.3652 -6.3412 -6.3412 -6.2295 -6.2295 -5.6609 -5.6609 -5.5819 -5.5819 -5.5389 -5.5389 -2.0774 -2.0774 -2.0581 -2.0581 -1.2663 -1.2663 -0.7642 -0.7642 -0.5979 -0.5979 -0.3348 -0.3348 -0.1820 -0.1820 -0.0632 -0.0632 0.0724 0.0724 0.1498 0.1498 1.2719 1.2719 1.3991 1.3991 5.9925 5.9925 6.0661 6.0661 6.2637 6.2637 6.6246 6.6246 6.6646 6.6646 7.2577 7.2577 7.3935 7.3935 7.5464 7.5464 7.6567 7.6567 7.8315 7.8315 8.1561 8.1561 8.3756 8.3756 8.4607 8.4607 8.6810 8.6810 8.6965 8.6965 8.9825 8.9825 9.0979 9.0979 9.1845 9.1845 9.2229 9.2229 9.4976 9.4976 9.5360 9.5360 9.5602 9.5602 9.8538 9.8538 9.9878 9.9878 10.0657 10.0657 10.1984 10.1984 10.6330 10.6330 12.3696 12.3696 12.5906 12.5906 12.9364 12.9364 13.4334 13.4334 13.6354 13.6354 13.7427 13.7427 15.2142 15.2142 15.4338 15.4338 15.6866 15.6866 16.1162 16.1162 16.5961 16.5961 16.8071 16.8071 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 k = 0.1667 0.2887 0.2054 ( 8163 PWs) bands (ev): -44.8815 -44.8815 -44.8805 -44.8805 -22.3965 -22.3965 -22.3781 -22.3781 -20.3355 -20.3355 -20.3086 -20.3086 -20.2504 -20.2504 -20.2238 -20.2238 -19.0362 -19.0362 -15.4414 -15.4414 -15.4061 -15.4061 -13.9415 -13.9415 -7.2284 -7.2284 -6.7637 -6.7637 -6.4810 -6.4810 -6.3971 -6.3971 -6.3134 -6.3134 -6.2715 -6.2715 -5.6629 -5.6629 -5.6050 -5.6050 -5.5873 -5.5873 -2.1419 -2.1419 -2.0070 -2.0070 -1.2156 -1.2156 -0.6997 -0.6997 -0.5791 -0.5791 -0.3681 -0.3681 -0.2356 -0.2356 -0.1088 -0.1088 0.0987 0.0987 0.1629 0.1629 1.2269 1.2269 1.3924 1.3924 6.0814 6.0814 6.1410 6.1410 6.2316 6.2316 6.7145 6.7145 6.8002 6.8002 7.2778 7.2778 7.5303 7.5303 7.6310 7.6310 7.7204 7.7204 7.8918 7.8918 8.1272 8.1272 8.2688 8.2688 8.3050 8.3050 8.4776 8.4776 8.6524 8.6524 8.7781 8.7781 8.9532 8.9532 9.1550 9.1550 9.3563 9.3563 9.4599 9.4599 9.5482 9.5482 9.6649 9.6649 9.7155 9.7155 10.0418 10.0418 10.1058 10.1058 10.2965 10.2965 10.5730 10.5730 12.3676 12.3676 12.6518 12.6518 13.0159 13.0159 13.3695 13.3695 13.5929 13.5929 13.7177 13.7177 15.4447 15.4447 15.6151 15.6151 15.7374 15.7374 15.8935 15.8935 16.3861 16.3861 16.7119 16.7119 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 k = 0.1667 0.2887-0.4107 ( 8160 PWs) bands (ev): -44.8816 -44.8816 -44.8804 -44.8804 -22.3965 -22.3965 -22.3782 -22.3782 -20.3354 -20.3354 -20.3091 -20.3091 -20.2504 -20.2504 -20.2236 -20.2236 -19.0358 -19.0358 -15.4379 -15.4379 -15.4077 -15.4077 -13.9458 -13.9458 -7.1484 -7.1484 -6.6963 -6.6963 -6.5247 -6.5247 -6.4292 -6.4292 -6.3597 -6.3597 -6.2405 -6.2405 -5.7486 -5.7486 -5.6339 -5.6339 -5.5610 -5.5610 -2.1758 -2.1758 -1.9843 -1.9843 -1.1634 -1.1634 -0.6064 -0.6064 -0.5481 -0.5481 -0.4271 -0.4271 -0.3229 -0.3229 -0.1373 -0.1373 0.1312 0.1312 0.1696 0.1696 1.1810 1.1810 1.3842 1.3842 6.0428 6.0428 6.2386 6.2386 6.3484 6.3484 6.8540 6.8540 6.9781 6.9781 7.3446 7.3446 7.4055 7.4055 7.6650 7.6650 7.8690 7.8690 7.9571 7.9571 8.0347 8.0347 8.1542 8.1542 8.3577 8.3577 8.4589 8.4589 8.5369 8.5369 8.5777 8.5777 8.8489 8.8489 8.9872 8.9872 9.3171 9.3171 9.4562 9.4562 9.6026 9.6026 9.6278 9.6278 9.8453 9.8453 9.9720 9.9720 10.0403 10.0403 10.3902 10.3902 10.5996 10.5996 12.4831 12.4831 12.6004 12.6004 13.0868 13.0868 13.3257 13.3257 13.5633 13.5633 13.6823 13.6823 15.6603 15.6603 15.7146 15.7146 15.7533 15.7533 15.8297 15.8297 16.3232 16.3232 16.5356 16.5356 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 k = 0.1667 0.4811-0.0000 ( 8138 PWs) bands (ev): -44.8812 -44.8812 -44.8807 -44.8807 -22.3920 -22.3920 -22.3828 -22.3828 -20.3299 -20.3299 -20.3156 -20.3156 -20.2435 -20.2435 -20.2298 -20.2298 -19.0352 -19.0352 -15.4346 -15.4346 -15.4130 -15.4130 -13.9340 -13.9340 -7.2922 -7.2922 -6.7859 -6.7859 -6.5420 -6.5420 -6.4322 -6.4322 -6.3233 -6.3233 -6.2483 -6.2483 -5.6470 -5.6470 -5.5913 -5.5913 -5.5439 -5.5439 -2.0225 -2.0225 -1.9988 -1.9988 -1.2755 -1.2755 -0.7319 -0.7319 -0.5644 -0.5644 -0.2222 -0.2222 -0.1326 -0.1326 0.0067 0.0067 0.0821 0.0821 0.1554 0.1554 1.3453 1.3453 1.4557 1.4557 6.0616 6.0616 6.1745 6.1745 6.2322 6.2322 6.4159 6.4159 6.7653 6.7653 7.1326 7.1326 7.3316 7.3316 7.3889 7.3889 7.4190 7.4190 7.6764 7.6764 7.9884 7.9884 8.2135 8.2135 8.3357 8.3357 8.4587 8.4587 8.6358 8.6358 8.8639 8.8639 8.9552 8.9552 9.2545 9.2545 9.3011 9.3011 9.3617 9.3617 9.4487 9.4487 9.5346 9.5346 9.7607 9.7607 10.0211 10.0211 10.1210 10.1210 10.2779 10.2779 10.4458 10.4458 12.5964 12.5964 12.9877 12.9877 13.3144 13.3144 13.3721 13.3721 13.5498 13.5498 13.6365 13.6365 15.4299 15.4299 15.8584 15.8584 16.1366 16.1366 16.2237 16.2237 16.6002 16.6002 16.6868 16.6868 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 k = 0.1667 0.4811 0.2054 ( 8150 PWs) bands (ev): -44.8812 -44.8812 -44.8807 -44.8807 -22.3920 -22.3920 -22.3829 -22.3829 -20.3301 -20.3301 -20.3158 -20.3158 -20.2437 -20.2437 -20.2295 -20.2295 -19.0349 -19.0349 -15.4327 -15.4327 -15.4129 -15.4129 -13.9381 -13.9381 -7.1998 -7.1998 -6.7876 -6.7876 -6.6296 -6.6296 -6.3845 -6.3845 -6.3188 -6.3188 -6.2448 -6.2448 -5.6762 -5.6762 -5.6261 -5.6261 -5.5679 -5.5679 -2.0550 -2.0550 -1.9800 -1.9800 -1.2308 -1.2308 -0.6656 -0.6656 -0.5403 -0.5403 -0.2649 -0.2649 -0.1788 -0.1788 0.0014 0.0014 0.0792 0.0792 0.1513 0.1513 1.3093 1.3093 1.4302 1.4302 6.0213 6.0213 6.2326 6.2326 6.2781 6.2781 6.5159 6.5159 6.8659 6.8659 7.1441 7.1441 7.4260 7.4260 7.5164 7.5164 7.5758 7.5758 7.7234 7.7234 7.9903 7.9903 8.2573 8.2573 8.3099 8.3099 8.4329 8.4329 8.5616 8.5616 8.7014 8.7014 8.8736 8.8736 9.1579 9.1579 9.1993 9.1993 9.2685 9.2685 9.3250 9.3250 9.5581 9.5581 9.7551 9.7551 9.8757 9.8757 10.1603 10.1603 10.3559 10.3559 10.5513 10.5513 12.4865 12.4865 12.9997 12.9997 13.3034 13.3034 13.4180 13.4180 13.5762 13.5762 13.6304 13.6304 15.5161 15.5161 15.9204 15.9204 16.0794 16.0794 16.1530 16.1530 16.4316 16.4316 16.6888 16.6888 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 k = 0.1667 0.4811-0.4107 ( 8160 PWs) bands (ev): -44.8813 -44.8813 -44.8807 -44.8807 -22.3921 -22.3921 -22.3829 -22.3829 -20.3302 -20.3302 -20.3161 -20.3161 -20.2438 -20.2438 -20.2294 -20.2294 -19.0345 -19.0345 -15.4305 -15.4305 -15.4131 -15.4131 -13.9423 -13.9423 -7.1067 -7.1067 -6.7892 -6.7892 -6.6971 -6.6971 -6.3618 -6.3618 -6.2860 -6.2860 -6.2094 -6.2094 -5.7777 -5.7777 -5.6519 -5.6519 -5.5912 -5.5912 -2.0772 -2.0772 -1.9692 -1.9692 -1.1801 -1.1801 -0.5620 -0.5620 -0.5086 -0.5086 -0.3748 -0.3748 -0.1772 -0.1772 -0.0209 -0.0209 0.0748 0.0748 0.1492 0.1492 1.2688 1.2688 1.4091 1.4091 6.0558 6.0558 6.0794 6.0794 6.2141 6.2141 6.6541 6.6541 6.9634 6.9634 7.2881 7.2881 7.5098 7.5098 7.7640 7.7640 7.8162 7.8162 7.9366 7.9366 8.0928 8.0928 8.1362 8.1362 8.2674 8.2674 8.3464 8.3464 8.4121 8.4121 8.6374 8.6374 8.7708 8.7708 8.9099 8.9099 9.2132 9.2132 9.2920 9.2920 9.3488 9.3488 9.5311 9.5311 9.6399 9.6399 9.7756 9.7756 10.1247 10.1247 10.2667 10.2667 10.5547 10.5547 12.4784 12.4784 12.9509 12.9509 13.2936 13.2936 13.4271 13.4271 13.5636 13.5636 13.6383 13.6383 15.6818 15.6818 15.9634 15.9634 16.0160 16.0160 16.2000 16.2000 16.3747 16.3747 16.7624 16.7624 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 k = 0.3333 0.5774-0.0000 ( 8100 PWs) bands (ev): -44.8808 -44.8808 -44.8808 -44.8808 -22.3875 -22.3875 -22.3874 -22.3874 -20.3266 -20.3266 -20.3195 -20.3195 -20.2399 -20.2399 -20.2331 -20.2331 -19.0347 -19.0347 -15.4237 -15.4237 -15.4232 -15.4232 -13.9328 -13.9328 -7.2653 -7.2653 -6.7193 -6.7193 -6.7076 -6.7076 -6.3873 -6.3873 -6.3259 -6.3259 -6.3046 -6.3046 -5.5898 -5.5898 -5.5731 -5.5731 -5.5683 -5.5683 -1.9922 -1.9922 -1.9873 -1.9873 -1.2852 -1.2852 -0.7168 -0.7168 -0.5590 -0.5590 -0.1416 -0.1416 -0.1054 -0.1054 -0.0548 -0.0548 0.1016 0.1016 0.1528 0.1528 1.4065 1.4065 1.4332 1.4332 6.2688 6.2688 6.2729 6.2729 6.3010 6.3010 6.6977 6.6977 6.7390 6.7390 6.7543 6.7543 7.1778 7.1778 7.1808 7.1808 7.1858 7.1858 7.7788 7.7788 8.0541 8.0541 8.0551 8.0551 8.3749 8.3749 8.3752 8.3752 8.6349 8.6349 8.6726 8.6726 8.6920 8.6920 9.2662 9.2662 9.2774 9.2774 9.3224 9.3224 9.3487 9.3487 9.7032 9.7032 9.7079 9.7079 10.0052 10.0052 10.2925 10.2925 10.4353 10.4353 10.4743 10.4743 12.8846 12.8846 12.9051 12.9051 13.2953 13.2953 13.4964 13.4964 13.5613 13.5613 13.5711 13.5711 15.2659 15.2659 16.0217 16.0217 16.3453 16.3453 16.3528 16.3528 16.5347 16.5347 16.5871 16.5871 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 k = 0.3333 0.5774 0.2054 ( 8148 PWs) bands (ev): -44.8809 -44.8809 -44.8809 -44.8809 -22.3875 -22.3875 -22.3875 -22.3875 -20.3267 -20.3267 -20.3197 -20.3197 -20.2399 -20.2399 -20.2331 -20.2331 -19.0344 -19.0344 -15.4228 -15.4228 -15.4222 -15.4222 -13.9369 -13.9369 -7.1879 -7.1879 -6.7671 -6.7671 -6.7499 -6.7499 -6.3122 -6.3122 -6.2914 -6.2914 -6.2607 -6.2607 -5.6895 -5.6895 -5.6175 -5.6175 -5.6047 -5.6047 -2.0038 -2.0038 -1.9913 -1.9913 -1.2328 -1.2328 -0.6486 -0.6486 -0.5224 -0.5224 -0.2234 -0.2234 -0.0967 -0.0967 -0.0642 -0.0642 0.0894 0.0894 0.1557 0.1557 1.3638 1.3638 1.4130 1.4130 6.1314 6.1314 6.1363 6.1363 6.1494 6.1494 6.7536 6.7536 6.8016 6.8016 6.8130 6.8130 7.4953 7.4953 7.4998 7.4998 7.5843 7.5843 7.8043 7.8043 8.0155 8.0155 8.0278 8.0278 8.3085 8.3085 8.3195 8.3195 8.7236 8.7236 8.8174 8.8174 8.8222 8.8222 9.1200 9.1200 9.2188 9.2188 9.2716 9.2716 9.2922 9.2922 9.5574 9.5574 9.5680 9.5680 9.8312 9.8312 10.1754 10.1754 10.3064 10.3064 10.3845 10.3845 12.8698 12.8698 12.8899 12.8899 13.2120 13.2120 13.4967 13.4967 13.5554 13.5554 13.6186 13.6186 15.5084 15.5084 16.0904 16.0904 16.3180 16.3180 16.3494 16.3494 16.5712 16.5712 16.5746 16.5746 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 k = 0.3333 0.5774-0.4107 ( 8178 PWs) bands (ev): -44.8811 -44.8811 -44.8811 -44.8811 -22.3876 -22.3876 -22.3875 -22.3875 -20.3268 -20.3268 -20.3198 -20.3198 -20.2399 -20.2399 -20.2332 -20.2332 -19.0341 -19.0341 -15.4218 -15.4218 -15.4212 -15.4212 -13.9411 -13.9411 -7.1014 -7.1014 -6.8024 -6.8024 -6.7843 -6.7843 -6.2734 -6.2734 -6.2379 -6.2379 -6.1997 -6.1997 -5.8270 -5.8270 -5.6489 -5.6489 -5.6452 -5.6452 -2.0145 -2.0145 -1.9951 -1.9951 -1.1777 -1.1777 -0.5491 -0.5491 -0.4844 -0.4844 -0.3366 -0.3366 -0.0843 -0.0843 -0.0739 -0.0739 0.0636 0.0636 0.1648 0.1648 1.3200 1.3200 1.3927 1.3927 6.0180 6.0180 6.0244 6.0244 6.0441 6.0441 6.8172 6.8172 6.9182 6.9182 6.9235 6.9235 7.7384 7.7384 7.7815 7.7815 7.7846 7.7846 7.9989 7.9989 8.0522 8.0522 8.2572 8.2572 8.2577 8.2577 8.4345 8.4345 8.4923 8.4923 8.6750 8.6750 8.8328 8.8328 8.8638 8.8638 9.2802 9.2802 9.2810 9.2810 9.3825 9.3825 9.4683 9.4683 9.4784 9.4784 9.5578 9.5578 10.0031 10.0031 10.1342 10.1342 10.3232 10.3232 12.8562 12.8562 12.8765 12.8765 13.1477 13.1477 13.4889 13.4889 13.5448 13.5448 13.6497 13.6497 15.8481 15.8481 16.0622 16.0622 16.1758 16.1758 16.2217 16.2217 16.6488 16.6488 16.6731 16.6732 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 k = 0.0000 0.1925-0.2054 ( 8141 PWs) bands (ev): -44.8817 -44.8817 -44.8802 -44.8802 -22.3993 -22.3993 -22.3750 -22.3750 -20.3391 -20.3391 -20.3027 -20.3027 -20.2558 -20.2558 -20.2198 -20.2198 -19.0375 -19.0375 -15.4470 -15.4470 -15.4025 -15.4025 -13.9449 -13.9449 -7.2489 -7.2489 -6.6867 -6.6867 -6.4945 -6.4945 -6.3685 -6.3685 -6.3058 -6.3058 -6.2229 -6.2229 -5.6805 -5.6805 -5.6165 -5.6165 -5.5575 -5.5575 -2.2160 -2.2160 -2.0457 -2.0457 -1.2050 -1.2050 -0.7283 -0.7283 -0.6174 -0.6174 -0.4456 -0.4456 -0.2854 -0.2854 -0.2502 -0.2502 0.0972 0.0972 0.1906 0.1906 1.1443 1.1443 1.3659 1.3659 6.0439 6.0439 6.0885 6.0885 6.2697 6.2697 6.8087 6.8087 6.9981 6.9981 7.2730 7.2730 7.5290 7.5290 7.8076 7.8076 7.8709 7.8709 7.9057 7.9057 7.9563 7.9563 8.3111 8.3111 8.6030 8.6030 8.6526 8.6526 8.8604 8.8604 8.8928 8.8928 9.0649 9.0649 9.1006 9.1006 9.5159 9.5159 9.5617 9.5617 9.6699 9.6699 9.7731 9.7731 9.8654 9.8654 10.0377 10.0377 10.1736 10.1736 10.2006 10.2006 10.6708 10.6708 12.2522 12.2522 12.4204 12.4204 12.5508 12.5508 13.4055 13.4055 13.5766 13.5766 13.6903 13.6903 15.2087 15.2087 15.2596 15.2596 15.7064 15.7064 15.8116 15.8116 16.1803 16.1803 16.5152 16.5152 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 k = 0.0000 0.3849-0.2054 ( 8151 PWs) bands (ev): -44.8814 -44.8814 -44.8805 -44.8805 -22.3953 -22.3953 -22.3794 -22.3794 -20.3339 -20.3339 -20.3108 -20.3108 -20.2483 -20.2483 -20.2256 -20.2256 -19.0357 -19.0357 -15.4391 -15.4391 -15.4078 -15.4078 -13.9404 -13.9404 -7.2469 -7.2469 -6.7799 -6.7799 -6.4901 -6.4901 -6.4248 -6.4248 -6.2677 -6.2677 -6.1999 -6.1999 -5.7124 -5.7124 -5.6277 -5.6277 -5.6138 -5.6138 -2.1191 -2.1191 -1.9906 -1.9906 -1.2145 -1.2145 -0.6906 -0.6906 -0.5603 -0.5603 -0.3529 -0.3529 -0.1696 -0.1696 -0.0597 -0.0597 0.0594 0.0594 0.1689 0.1689 1.2462 1.2462 1.4143 1.4143 6.0146 6.0146 6.0314 6.0314 6.1046 6.1046 6.5954 6.5954 6.9034 6.9034 7.2635 7.2635 7.5851 7.5851 7.7701 7.7701 7.8596 7.8596 7.9342 7.9342 7.9565 7.9565 8.1418 8.1418 8.2228 8.2228 8.5008 8.5008 8.8124 8.8124 8.8875 8.8875 8.9259 8.9259 9.1953 9.1953 9.3825 9.3825 9.3956 9.3956 9.5150 9.5150 9.5683 9.5683 9.6039 9.6039 9.9918 9.9918 10.1128 10.1128 10.1469 10.1469 10.3329 10.3329 12.4193 12.4193 12.8321 12.8321 13.0674 13.0674 13.3273 13.3273 13.5245 13.5245 13.7346 13.7346 15.5963 15.5963 15.7368 15.7368 15.8664 15.8664 16.0271 16.0271 16.4554 16.4554 16.6505 16.6505 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 k =-0.1667 0.4811-0.2054 ( 8150 PWs) bands (ev): -44.8813 -44.8813 -44.8806 -44.8806 -22.3920 -22.3920 -22.3829 -22.3829 -20.3300 -20.3300 -20.3159 -20.3159 -20.2436 -20.2436 -20.2297 -20.2297 -19.0348 -19.0348 -15.4325 -15.4325 -15.4131 -15.4131 -13.9381 -13.9381 -7.2153 -7.2153 -6.7980 -6.7980 -6.6055 -6.6055 -6.4133 -6.4133 -6.2803 -6.2803 -6.2033 -6.2033 -5.6992 -5.6992 -5.6341 -5.6341 -5.5931 -5.5931 -2.0578 -2.0578 -1.9760 -1.9760 -1.2269 -1.2269 -0.6654 -0.6654 -0.5356 -0.5356 -0.2833 -0.2833 -0.1188 -0.1188 -0.0335 -0.0335 0.0793 0.0793 0.1512 0.1512 1.3069 1.3069 1.4323 1.4323 6.0353 6.0353 6.0497 6.0497 6.2392 6.2392 6.5490 6.5490 6.8750 6.8750 7.2119 7.2119 7.3288 7.3288 7.6137 7.6137 7.6812 7.6812 7.7565 7.7565 8.0242 8.0242 8.1475 8.1475 8.3259 8.3259 8.4933 8.4933 8.5382 8.5382 8.7967 8.7967 9.0015 9.0015 9.1324 9.1324 9.1688 9.1688 9.3337 9.3337 9.4142 9.4142 9.5297 9.5297 9.6053 9.6053 9.9759 9.9759 10.0694 10.0694 10.2053 10.2053 10.4412 10.4412 12.5893 12.5893 12.9306 12.9306 13.3030 13.3030 13.3942 13.3942 13.5270 13.5270 13.6548 13.6548 15.5715 15.5715 15.9358 15.9358 16.1301 16.1301 16.2060 16.2060 16.5481 16.5481 16.7409 16.7409 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 the Fermi energy is 11.5283 ev ! total energy = -787.58742910 Ry Harris-Foulkes estimate = -787.58742910 Ry estimated scf accuracy < 7.0E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -159.92991317 Ry hartree contribution = 155.12918358 Ry xc contribution = -184.51220692 Ry ewald contribution = -598.27449260 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file Ba3SrNb2O9.save init_run : 5.03s CPU 5.22s WALL ( 1 calls) electrons : 328.14s CPU 331.79s WALL ( 1 calls) Called by init_run: wfcinit : 4.46s CPU 4.57s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 288.34s CPU 291.39s WALL ( 20 calls) sum_band : 36.62s CPU 37.14s WALL ( 20 calls) v_of_rho : 0.22s CPU 0.23s WALL ( 21 calls) v_h : 0.01s CPU 0.02s WALL ( 21 calls) v_xc : 0.21s CPU 0.21s WALL ( 21 calls) newd : 2.83s CPU 2.86s WALL ( 21 calls) mix_rho : 0.13s CPU 0.14s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.37s WALL ( 984 calls) cegterg : 283.63s CPU 286.33s WALL ( 480 calls) Called by sum_band: sum_band:bec : 4.30s CPU 4.25s WALL ( 480 calls) addusdens : 1.79s CPU 1.80s WALL ( 20 calls) Called by *egterg: h_psi : 149.40s CPU 151.82s WALL ( 2197 calls) s_psi : 13.64s CPU 13.55s WALL ( 2197 calls) g_psi : 0.15s CPU 0.16s WALL ( 1693 calls) cdiaghg : 96.10s CPU 96.27s WALL ( 2173 calls) cegterg:over : 12.08s CPU 12.11s WALL ( 1693 calls) cegterg:upda : 6.83s CPU 6.94s WALL ( 1693 calls) cegterg:last : 2.72s CPU 2.68s WALL ( 480 calls) cdiaghg:chol : 4.06s CPU 4.10s WALL ( 2173 calls) cdiaghg:inve : 3.44s CPU 3.40s WALL ( 2173 calls) cdiaghg:para : 7.12s CPU 7.26s WALL ( 4346 calls) Called by h_psi: h_psi:vloc : 123.49s CPU 126.05s WALL ( 2197 calls) h_psi:vnl : 25.56s CPU 25.45s WALL ( 2197 calls) add_vuspsi : 12.64s CPU 12.55s WALL ( 2197 calls) General routines calbec : 17.92s CPU 17.89s WALL ( 2677 calls) fft : 0.59s CPU 0.59s WALL ( 635 calls) ffts : 0.07s CPU 0.07s WALL ( 164 calls) fftw : 141.66s CPU 144.80s WALL ( 854544 calls) interpolate : 0.23s CPU 0.22s WALL ( 164 calls) Parallel routines fft_scatter : 103.25s CPU 105.64s WALL ( 855343 calls) PWSCF : 5m44.88s CPU 6m 2.77s WALL This run was terminated on: 22:46:26 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=