Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:39:10 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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 27 11 3 3401 887 133 Max 29 12 4 3414 918 150 Sum 1977 805 241 245395 64683 10145 bravais-lattice index = 14 lattice parameter (alat) = 7.3682 a.u. unit-cell volume = 1488.6913 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 457.0000 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)= 7.368231 celldm(2)= 1.000000 celldm(3)= 3.721474 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 3.721474 ) 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 0.268711 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 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 Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 O 6.00 15.99940 O( 1.00) Ta 13.00 180.94790 Ta( 1.00) Bi 15.00 208.98040 Bi( 1.00) Cl 7.00 35.45300 Cl( 1.00) 16 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 [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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.0895702), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.0895702), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.0895702), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.0895702), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.0895702), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.0895702), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.0895702), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.0895702), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.0895702), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.0895702), wk = 0.0544218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 245395 G-vectors FFT dimensions: ( 54, 54, 192) Smooth grid: 64683 G-vectors FFT dimensions: ( 36, 36, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 258, 154) NL pseudopotentials 0.62 Mb ( 129, 316) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3403) G-vector shells 0.01 Mb ( 1715) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.43 Mb ( 258, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.49 Mb ( 316, 2, 154) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 127.99573, renormalised to 128.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 13.1 secs per-process dynamical memory: 78.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 35.4 secs total energy = -1050.75874199 Ry Harris-Foulkes estimate = -1055.27634921 Ry estimated scf accuracy < 5.76803874 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-03, avg # of iterations = 4.5 total cpu time spent up to now is 75.3 secs total energy = -1046.36243842 Ry Harris-Foulkes estimate = -1058.51652115 Ry estimated scf accuracy < 39.82236027 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-03, avg # of iterations = 5.0 total cpu time spent up to now is 118.3 secs total energy = -1047.11236758 Ry Harris-Foulkes estimate = -1060.91268036 Ry estimated scf accuracy < 160.51011017 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-03, avg # of iterations = 5.8 total cpu time spent up to now is 158.1 secs total energy = -1053.99561485 Ry Harris-Foulkes estimate = -1054.19854945 Ry estimated scf accuracy < 0.84223048 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-04, avg # of iterations = 2.3 total cpu time spent up to now is 184.3 secs total energy = -1053.99763367 Ry Harris-Foulkes estimate = -1054.05343203 Ry estimated scf accuracy < 0.28563887 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-04, avg # of iterations = 4.3 total cpu time spent up to now is 209.8 secs total energy = -1053.99484308 Ry Harris-Foulkes estimate = -1054.02328318 Ry estimated scf accuracy < 0.09566128 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-05, avg # of iterations = 5.3 total cpu time spent up to now is 246.8 secs total energy = -1054.01522611 Ry Harris-Foulkes estimate = -1054.01873172 Ry estimated scf accuracy < 0.01891866 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 2.5 total cpu time spent up to now is 270.1 secs total energy = -1054.01498223 Ry Harris-Foulkes estimate = -1054.01638653 Ry estimated scf accuracy < 0.00890903 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-06, avg # of iterations = 3.3 total cpu time spent up to now is 293.7 secs total energy = -1054.01481174 Ry Harris-Foulkes estimate = -1054.01567993 Ry estimated scf accuracy < 0.00710042 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-06, avg # of iterations = 1.9 total cpu time spent up to now is 314.6 secs total energy = -1054.01485838 Ry Harris-Foulkes estimate = -1054.01507819 Ry estimated scf accuracy < 0.00295304 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-06, avg # of iterations = 6.2 total cpu time spent up to now is 345.2 secs total energy = -1054.01482562 Ry Harris-Foulkes estimate = -1054.01494917 Ry estimated scf accuracy < 0.00179437 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-06, avg # of iterations = 1.1 total cpu time spent up to now is 362.7 secs total energy = -1054.01455808 Ry Harris-Foulkes estimate = -1054.01485476 Ry estimated scf accuracy < 0.00107155 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-07, avg # of iterations = 4.8 total cpu time spent up to now is 390.7 secs total energy = -1054.01466934 Ry Harris-Foulkes estimate = -1054.01472406 Ry estimated scf accuracy < 0.00012930 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 4.2 total cpu time spent up to now is 420.7 secs total energy = -1054.01469556 Ry Harris-Foulkes estimate = -1054.01469651 Ry estimated scf accuracy < 0.00000291 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-09, avg # of iterations = 4.0 total cpu time spent up to now is 456.8 secs total energy = -1054.01469657 Ry Harris-Foulkes estimate = -1054.01469672 Ry estimated scf accuracy < 0.00000029 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-10, avg # of iterations = 4.0 total cpu time spent up to now is 492.4 secs total energy = -1054.01469664 Ry Harris-Foulkes estimate = -1054.01469676 Ry estimated scf accuracy < 0.00000028 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-10, avg # of iterations = 4.0 total cpu time spent up to now is 519.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8031 PWs) bands (ev): -57.1346 -57.1346 -30.0803 -30.0803 -21.5400 -21.5400 -21.4716 -21.4716 -14.7820 -14.7820 -14.7818 -14.7818 -14.7765 -14.7765 -14.7764 -14.7764 -14.6966 -14.6966 -14.6963 -14.6963 -14.6632 -14.6632 -14.6604 -14.6604 -11.9123 -11.9123 -11.9120 -11.9120 -11.7990 -11.7990 -11.7980 -11.7980 -11.7946 -11.7946 -11.7941 -11.7941 -11.7532 -11.7532 -11.7531 -11.7531 -11.7097 -11.7097 -11.7016 -11.7016 -11.6614 -11.6614 -11.6589 -11.6589 -9.6707 -9.6707 -9.6554 -9.6554 -7.8988 -7.8988 -7.2179 -7.2179 -7.1307 -7.1307 -7.1306 -7.1306 -6.8897 -6.8897 -6.2461 -6.2461 -4.9559 -4.9559 -0.6303 -0.6303 -0.5842 -0.5842 1.5058 1.5058 1.5915 1.5915 4.0140 4.0140 4.0488 4.0488 4.4839 4.4839 4.5117 4.5117 6.2601 6.2601 6.3112 6.3112 6.7619 6.7619 6.9162 6.9162 6.9990 6.9990 7.0567 7.0567 7.0579 7.0579 7.1299 7.1299 7.1998 7.1998 7.2885 7.2885 7.3614 7.3614 7.4141 7.4141 7.4365 7.4365 7.5218 7.5218 7.5616 7.5616 7.8587 7.8587 8.2869 8.2869 8.4031 8.4031 8.4204 8.4204 8.4834 8.4834 8.8604 8.8604 9.1236 9.1236 9.1600 9.1600 10.3938 10.3938 10.9871 10.9871 11.6965 11.6965 12.0736 12.0736 12.4473 12.4473 13.0425 13.0425 13.8352 13.8352 14.0237 14.0237 14.0544 14.0544 14.6789 14.6789 14.7938 14.7938 14.9178 14.9178 15.1794 15.1794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0896 ( 8040 PWs) bands (ev): -57.1346 -57.1346 -30.0803 -30.0803 -21.5400 -21.5400 -21.4716 -21.4716 -14.7820 -14.7820 -14.7818 -14.7818 -14.7765 -14.7765 -14.7764 -14.7764 -14.6966 -14.6966 -14.6963 -14.6963 -14.6632 -14.6632 -14.6604 -14.6604 -11.9124 -11.9124 -11.9120 -11.9120 -11.7990 -11.7990 -11.7980 -11.7980 -11.7947 -11.7947 -11.7941 -11.7941 -11.7531 -11.7531 -11.7531 -11.7531 -11.7097 -11.7097 -11.7016 -11.7016 -11.6614 -11.6614 -11.6589 -11.6589 -9.6669 -9.6669 -9.6592 -9.6592 -7.8987 -7.8987 -7.2179 -7.2179 -7.1307 -7.1307 -7.1306 -7.1306 -6.8890 -6.8890 -6.2476 -6.2476 -4.9549 -4.9549 -0.6489 -0.6489 -0.5661 -0.5661 1.5216 1.5216 1.5758 1.5758 4.0112 4.0112 4.0518 4.0518 4.4787 4.4787 4.5172 4.5172 6.2602 6.2602 6.3243 6.3243 6.6872 6.6872 6.9404 6.9404 7.0306 7.0306 7.0538 7.0538 7.0608 7.0608 7.0849 7.0849 7.2586 7.2586 7.2748 7.2748 7.3447 7.3447 7.4248 7.4248 7.4255 7.4255 7.5218 7.5218 7.5621 7.5621 8.0167 8.0167 8.2487 8.2487 8.3719 8.3719 8.4029 8.4029 8.4793 8.4793 8.8341 8.8341 9.0480 9.0480 9.1234 9.1234 10.5331 10.5331 11.0275 11.0275 11.6641 11.6641 11.9874 11.9874 12.4475 12.4475 13.2056 13.2056 13.6578 13.6578 13.8722 13.8722 14.2432 14.2432 14.6362 14.6362 14.7379 14.7379 15.0322 15.0322 15.1269 15.1269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 8060 PWs) bands (ev): -57.1344 -57.1344 -30.0829 -30.0829 -21.5470 -21.5470 -21.4875 -21.4875 -14.7848 -14.7848 -14.7838 -14.7838 -14.7760 -14.7760 -14.7709 -14.7709 -14.7052 -14.7052 -14.6854 -14.6854 -14.6685 -14.6685 -14.6550 -14.6550 -11.9278 -11.9278 -11.8994 -11.8994 -11.8054 -11.8054 -11.7975 -11.7975 -11.7963 -11.7963 -11.7837 -11.7837 -11.7548 -11.7548 -11.7529 -11.7529 -11.7257 -11.7257 -11.6847 -11.6847 -11.6787 -11.6787 -11.6626 -11.6626 -9.5350 -9.5350 -9.5114 -9.5114 -7.7824 -7.7824 -7.2400 -7.2400 -7.2096 -7.2096 -7.1127 -7.1127 -6.8611 -6.8611 -6.2173 -6.2173 -4.9156 -4.9156 -0.6598 -0.6598 -0.6353 -0.6353 1.3148 1.3148 1.3343 1.3343 3.9863 3.9863 4.2033 4.2033 4.5419 4.5419 4.5755 4.5755 6.0041 6.0041 6.2780 6.2780 6.4032 6.4032 6.6445 6.6445 6.7410 6.7410 6.9076 6.9076 6.9943 6.9943 7.0139 7.0139 7.1001 7.1001 7.3120 7.3120 7.3535 7.3535 7.3807 7.3807 7.3819 7.3819 7.4001 7.4001 7.6945 7.6945 7.9221 7.9221 8.2645 8.2645 8.3509 8.3509 8.3902 8.3902 8.5902 8.5902 8.6709 8.6709 8.7779 8.7779 9.0560 9.0560 10.9442 10.9442 11.3173 11.3173 11.7330 11.7330 12.1914 12.1914 13.0582 13.0582 13.2411 13.2411 13.8328 13.8328 13.9727 13.9727 14.2312 14.2312 14.4457 14.4457 14.5781 14.5781 14.7261 14.7261 14.8843 14.8843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.0896 ( 8080 PWs) bands (ev): -57.1344 -57.1344 -30.0829 -30.0829 -21.5471 -21.5471 -21.4875 -21.4875 -14.7848 -14.7848 -14.7838 -14.7838 -14.7760 -14.7760 -14.7709 -14.7709 -14.7052 -14.7052 -14.6854 -14.6854 -14.6684 -14.6684 -14.6550 -14.6550 -11.9278 -11.9278 -11.8994 -11.8994 -11.8054 -11.8054 -11.7975 -11.7975 -11.7963 -11.7963 -11.7838 -11.7838 -11.7548 -11.7548 -11.7529 -11.7529 -11.7257 -11.7257 -11.6846 -11.6846 -11.6787 -11.6787 -11.6626 -11.6626 -9.5330 -9.5330 -9.5135 -9.5135 -7.7822 -7.7822 -7.2400 -7.2400 -7.2096 -7.2096 -7.1127 -7.1127 -6.8606 -6.8606 -6.2184 -6.2184 -4.9148 -4.9148 -0.6682 -0.6682 -0.6275 -0.6275 1.3071 1.3071 1.3430 1.3430 3.9836 3.9836 4.2032 4.2032 4.5410 4.5410 4.5791 4.5791 6.0027 6.0027 6.2717 6.2717 6.4246 6.4246 6.6187 6.6187 6.7814 6.7814 6.8726 6.8726 6.9507 6.9507 7.0579 7.0579 7.0953 7.0953 7.3178 7.3178 7.3509 7.3509 7.3732 7.3732 7.3952 7.3952 7.4154 7.4154 7.6336 7.6336 8.0237 8.0237 8.2576 8.2576 8.3324 8.3324 8.3684 8.3684 8.6004 8.6004 8.6650 8.6650 8.7750 8.7750 9.0249 9.0249 11.0124 11.0124 11.3208 11.3208 11.7334 11.7334 12.1169 12.1169 13.0577 13.0577 13.3387 13.3387 13.7132 13.7132 13.9576 13.9576 14.3052 14.3052 14.4391 14.4391 14.5387 14.5387 14.7265 14.7265 14.9055 14.9055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 8088 PWs) bands (ev): -57.1340 -57.1340 -30.0888 -30.0888 -21.5804 -21.5804 -21.5046 -21.5046 -14.7877 -14.7877 -14.7864 -14.7864 -14.7727 -14.7727 -14.7661 -14.7661 -14.7023 -14.7023 -14.6796 -14.6796 -14.6732 -14.6732 -14.6546 -14.6546 -11.9204 -11.9204 -11.8944 -11.8944 -11.8315 -11.8315 -11.7990 -11.7990 -11.7956 -11.7956 -11.7755 -11.7755 -11.7576 -11.7576 -11.7566 -11.7566 -11.7301 -11.7301 -11.7169 -11.7169 -11.6673 -11.6673 -11.6634 -11.6634 -9.1476 -9.1476 -9.1308 -9.1308 -7.6202 -7.6202 -7.5388 -7.5388 -7.4922 -7.4922 -6.9064 -6.9064 -6.6368 -6.6368 -6.1388 -6.1388 -4.8219 -4.8219 -0.6708 -0.6708 -0.6547 -0.6547 0.7006 0.7006 0.7969 0.7969 4.1372 4.1372 4.4778 4.4778 4.7482 4.7482 4.8561 4.8561 5.3954 5.3954 5.6273 5.6273 5.9393 5.9393 6.0180 6.0180 6.1758 6.1758 6.4929 6.4929 6.7325 6.7325 6.7933 6.7933 6.9899 6.9899 7.0925 7.0925 7.1476 7.1476 7.2817 7.2817 7.3387 7.3387 7.4423 7.4423 7.7804 7.7804 7.9820 7.9820 8.0476 8.0476 8.1417 8.1417 8.3883 8.3883 8.5639 8.5639 8.6877 8.6877 8.9963 8.9963 9.1570 9.1570 11.6068 11.6068 11.7423 11.7423 11.9762 11.9762 12.5262 12.5262 13.4960 13.4960 13.6297 13.6297 13.8622 13.8622 13.9580 13.9580 14.1996 14.1996 14.2990 14.2990 14.5165 14.5165 14.6243 14.6243 15.1942 15.1942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.0896 ( 8093 PWs) bands (ev): -57.1340 -57.1340 -30.0888 -30.0888 -21.5804 -21.5804 -21.5046 -21.5046 -14.7877 -14.7877 -14.7864 -14.7864 -14.7727 -14.7727 -14.7661 -14.7661 -14.7023 -14.7023 -14.6796 -14.6796 -14.6732 -14.6732 -14.6546 -14.6546 -11.9204 -11.9204 -11.8944 -11.8944 -11.8315 -11.8315 -11.7990 -11.7990 -11.7956 -11.7956 -11.7755 -11.7755 -11.7576 -11.7576 -11.7566 -11.7566 -11.7301 -11.7301 -11.7169 -11.7169 -11.6672 -11.6672 -11.6634 -11.6634 -9.1445 -9.1445 -9.1340 -9.1340 -7.6200 -7.6200 -7.5389 -7.5389 -7.4922 -7.4922 -6.9061 -6.9061 -6.6368 -6.6368 -6.1394 -6.1394 -4.8216 -4.8216 -0.6848 -0.6848 -0.6394 -0.6394 0.6783 0.6783 0.8181 0.8181 4.1236 4.1236 4.4963 4.4963 4.7522 4.7522 4.8682 4.8682 5.3806 5.3806 5.6311 5.6311 5.8822 5.8822 6.0261 6.0261 6.1939 6.1939 6.4993 6.4993 6.7378 6.7378 6.7874 6.7874 6.9328 6.9328 7.1499 7.1499 7.1835 7.1835 7.2978 7.2978 7.3330 7.3330 7.4673 7.4673 7.7818 7.7818 7.9148 7.9148 7.9877 7.9877 8.2297 8.2297 8.3594 8.3594 8.5710 8.5710 8.6863 8.6863 8.9977 8.9977 9.1578 9.1578 11.6082 11.6082 11.7425 11.7425 11.9849 11.9849 12.5166 12.5166 13.5038 13.5038 13.6426 13.6426 13.8702 13.8702 13.9324 13.9324 14.1988 14.1988 14.2864 14.2864 14.5066 14.5066 14.6500 14.6500 15.1843 15.1843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 8092 PWs) bands (ev): -57.1337 -57.1337 -30.0935 -30.0935 -21.6169 -21.6169 -21.5076 -21.5076 -14.7887 -14.7887 -14.7881 -14.7881 -14.7687 -14.7687 -14.7656 -14.7656 -14.6871 -14.6871 -14.6781 -14.6781 -14.6757 -14.6757 -14.6667 -14.6667 -11.8874 -11.8874 -11.8872 -11.8872 -11.8559 -11.8559 -11.8204 -11.8204 -11.7941 -11.7941 -11.7898 -11.7898 -11.7675 -11.7675 -11.7620 -11.7620 -11.7252 -11.7252 -11.7226 -11.7226 -11.6615 -11.6615 -11.6571 -11.6571 -8.6181 -8.6181 -8.5925 -8.5925 -8.0152 -8.0152 -7.9699 -7.9699 -7.5390 -7.5390 -6.8525 -6.8525 -6.2971 -6.2971 -5.9974 -5.9974 -4.7435 -4.7435 -0.4800 -0.4800 -0.4579 -0.4579 0.0140 0.0140 0.1713 0.1713 4.3276 4.3276 4.5030 4.5030 4.8023 4.8023 5.0048 5.0048 5.2196 5.2196 5.2639 5.2639 5.5207 5.5207 5.5592 5.5592 5.8142 5.8142 6.1856 6.1856 6.2954 6.2954 6.4203 6.4203 7.0001 7.0001 7.0088 7.0088 7.1848 7.1848 7.3262 7.3262 7.4220 7.4220 7.5098 7.5098 7.6220 7.6220 7.6999 7.6999 7.9240 7.9240 8.1208 8.1208 8.3481 8.3481 8.7290 8.7290 8.8095 8.8095 9.0070 9.0070 9.4777 9.4777 11.4908 11.4908 11.7629 11.7629 12.2165 12.2165 12.7913 12.7913 13.5086 13.5086 13.6916 13.6916 13.9206 13.9206 14.0551 14.0551 14.2980 14.2980 14.3852 14.3852 14.4814 14.4814 14.9947 14.9947 15.3218 15.3222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.0896 ( 8081 PWs) bands (ev): -57.1337 -57.1337 -30.0935 -30.0935 -21.6169 -21.6169 -21.5076 -21.5076 -14.7887 -14.7887 -14.7881 -14.7881 -14.7687 -14.7687 -14.7656 -14.7656 -14.6871 -14.6871 -14.6781 -14.6781 -14.6757 -14.6757 -14.6667 -14.6667 -11.8877 -11.8877 -11.8870 -11.8870 -11.8560 -11.8560 -11.8204 -11.8204 -11.7941 -11.7941 -11.7898 -11.7898 -11.7675 -11.7675 -11.7620 -11.7620 -11.7252 -11.7252 -11.7226 -11.7226 -11.6615 -11.6615 -11.6571 -11.6571 -8.6166 -8.6166 -8.5941 -8.5941 -8.0149 -8.0149 -7.9701 -7.9701 -7.5389 -7.5389 -6.8523 -6.8523 -6.2971 -6.2971 -5.9975 -5.9975 -4.7435 -4.7435 -0.5141 -0.5141 -0.4129 -0.4129 -0.0122 -0.0122 0.1867 0.1867 4.3284 4.3284 4.5153 4.5153 4.8298 4.8298 4.9956 4.9956 5.1874 5.1874 5.2515 5.2515 5.4035 5.4035 5.6308 5.6308 5.8722 5.8722 6.2178 6.2178 6.2965 6.2965 6.4081 6.4081 6.9463 6.9463 7.0023 7.0023 7.2502 7.2502 7.3444 7.3444 7.4163 7.4163 7.5153 7.5153 7.6206 7.6206 7.6766 7.6766 7.8695 7.8695 8.1499 8.1499 8.3536 8.3536 8.7289 8.7289 8.8142 8.8142 9.0029 9.0029 9.4750 9.4750 11.4997 11.4997 11.7584 11.7584 12.2134 12.2134 12.8012 12.8012 13.5042 13.5042 13.7037 13.7037 13.9013 13.9013 14.0589 14.0589 14.2818 14.2818 14.4071 14.4071 14.4828 14.4828 14.9878 14.9878 15.3195 15.3195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 8089 PWs) bands (ev): -57.1343 -57.1343 -30.0855 -30.0855 -21.5499 -21.5499 -21.5076 -21.5076 -14.7862 -14.7862 -14.7861 -14.7861 -14.7757 -14.7757 -14.7671 -14.7671 -14.7063 -14.7063 -14.6882 -14.6882 -14.6606 -14.6606 -14.6554 -14.6554 -11.9377 -11.9377 -11.8970 -11.8970 -11.8137 -11.8137 -11.7971 -11.7971 -11.7918 -11.7918 -11.7773 -11.7773 -11.7584 -11.7584 -11.7536 -11.7536 -11.7229 -11.7229 -11.6835 -11.6835 -11.6778 -11.6778 -11.6740 -11.6740 -9.4061 -9.4061 -9.3765 -9.3765 -7.6381 -7.6381 -7.3207 -7.3207 -7.2801 -7.2801 -7.0289 -7.0289 -6.8391 -6.8391 -6.1902 -6.1902 -4.8781 -4.8781 -0.6972 -0.6972 -0.6899 -0.6899 1.0978 1.0978 1.1351 1.1351 3.8500 3.8500 4.1551 4.1551 4.7732 4.7732 4.8322 4.8322 5.8480 5.8480 5.9570 5.9570 6.1943 6.1943 6.2440 6.2440 6.5551 6.5551 6.6602 6.6602 6.7747 6.7747 6.9674 6.9674 7.0578 7.0578 7.1612 7.1612 7.2477 7.2477 7.5049 7.5049 7.5815 7.5815 7.6121 7.6121 7.7799 7.7799 7.8663 7.8663 8.1101 8.1101 8.1854 8.1854 8.3861 8.3861 8.5002 8.5002 8.7796 8.7796 8.8336 8.8336 8.9203 8.9203 11.2315 11.2315 11.4933 11.4933 11.7145 11.7145 12.3806 12.3806 13.2714 13.2714 13.5777 13.5777 13.6332 13.6332 13.9846 13.9846 14.1271 14.1271 14.3377 14.3377 14.5268 14.5268 14.7072 14.7072 15.0907 15.0907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.0896 ( 8087 PWs) bands (ev): -57.1343 -57.1343 -30.0855 -30.0855 -21.5499 -21.5499 -21.5076 -21.5076 -14.7862 -14.7862 -14.7861 -14.7861 -14.7757 -14.7757 -14.7671 -14.7671 -14.7063 -14.7063 -14.6882 -14.6882 -14.6606 -14.6606 -14.6554 -14.6554 -11.9377 -11.9377 -11.8970 -11.8970 -11.8137 -11.8137 -11.7971 -11.7971 -11.7918 -11.7918 -11.7773 -11.7773 -11.7584 -11.7584 -11.7536 -11.7536 -11.7229 -11.7229 -11.6835 -11.6835 -11.6779 -11.6779 -11.6740 -11.6740 -9.4045 -9.4045 -9.3781 -9.3781 -7.6380 -7.6380 -7.3207 -7.3207 -7.2801 -7.2801 -7.0289 -7.0289 -6.8387 -6.8387 -6.1912 -6.1912 -4.8775 -4.8775 -0.6986 -0.6986 -0.6887 -0.6887 1.0841 1.0841 1.1495 1.1495 3.8408 3.8408 4.1663 4.1663 4.7695 4.7695 4.8408 4.8408 5.8524 5.8524 5.9159 5.9159 6.2062 6.2062 6.2597 6.2597 6.5824 6.5824 6.6407 6.6407 6.7380 6.7380 6.9917 6.9917 7.0461 7.0461 7.2181 7.2181 7.2641 7.2641 7.4317 7.4317 7.5847 7.5847 7.6122 7.6122 7.7737 7.7737 7.8844 7.8844 8.1390 8.1390 8.1887 8.1887 8.3442 8.3442 8.5024 8.5024 8.7803 8.7803 8.8336 8.8336 8.9265 8.9265 11.2555 11.2555 11.4832 11.4832 11.7421 11.7421 12.3203 12.3203 13.2971 13.2971 13.5811 13.5811 13.6497 13.6497 13.9337 13.9337 14.1417 14.1417 14.3274 14.3274 14.5386 14.5386 14.7632 14.7632 14.9970 14.9970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 8094 PWs) bands (ev): -57.1339 -57.1339 -30.0914 -30.0914 -21.5792 -21.5792 -21.5285 -21.5285 -14.7895 -14.7895 -14.7883 -14.7883 -14.7739 -14.7739 -14.7630 -14.7630 -14.7017 -14.7017 -14.6902 -14.6902 -14.6600 -14.6600 -14.6521 -14.6521 -11.9373 -11.9373 -11.8956 -11.8956 -11.8364 -11.8364 -11.8058 -11.8058 -11.7865 -11.7865 -11.7715 -11.7715 -11.7647 -11.7647 -11.7460 -11.7460 -11.7188 -11.7188 -11.7095 -11.7095 -11.6766 -11.6766 -11.6636 -11.6636 -9.0411 -9.0411 -9.0156 -9.0156 -7.5733 -7.5733 -7.5212 -7.5212 -7.4224 -7.4224 -6.8619 -6.8619 -6.6202 -6.6202 -6.1173 -6.1173 -4.7912 -4.7912 -0.7441 -0.7441 -0.7116 -0.7116 0.5279 0.5279 0.6127 0.6127 3.8927 3.8927 4.1991 4.1991 5.1315 5.1315 5.2470 5.2470 5.3303 5.3303 5.4603 5.4603 5.6445 5.6445 5.7667 5.7667 6.0110 6.0110 6.2029 6.2029 6.6725 6.6725 6.7508 6.7508 6.8337 6.8337 6.8576 6.8576 7.2258 7.2258 7.2905 7.2905 7.3740 7.3740 7.5195 7.5195 7.5710 7.5710 7.9173 7.9173 8.0875 8.0875 8.2501 8.2501 8.3630 8.3630 8.6373 8.6373 8.8312 8.8312 8.8964 8.8964 9.1420 9.1420 11.4438 11.4438 11.6255 11.6255 12.0224 12.0224 12.7649 12.7649 13.4534 13.4534 13.5798 13.5798 13.7487 13.7487 14.0554 14.0554 14.3032 14.3032 14.5062 14.5062 14.7097 14.7097 14.8564 14.8564 14.9751 14.9751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.0896 ( 8095 PWs) bands (ev): -57.1339 -57.1339 -30.0914 -30.0914 -21.5792 -21.5792 -21.5285 -21.5285 -14.7895 -14.7895 -14.7883 -14.7883 -14.7739 -14.7739 -14.7630 -14.7630 -14.7017 -14.7017 -14.6902 -14.6902 -14.6600 -14.6600 -14.6521 -14.6521 -11.9373 -11.9373 -11.8956 -11.8956 -11.8364 -11.8364 -11.8058 -11.8058 -11.7865 -11.7865 -11.7715 -11.7715 -11.7647 -11.7647 -11.7460 -11.7460 -11.7188 -11.7188 -11.7095 -11.7095 -11.6766 -11.6766 -11.6636 -11.6636 -9.0395 -9.0395 -9.0173 -9.0173 -7.5732 -7.5732 -7.5212 -7.5212 -7.4223 -7.4223 -6.8617 -6.8617 -6.6202 -6.6202 -6.1178 -6.1178 -4.7910 -4.7910 -0.7555 -0.7555 -0.6988 -0.6988 0.5136 0.5136 0.6255 0.6255 3.8830 3.8830 4.2160 4.2160 5.1336 5.1336 5.2441 5.2441 5.3301 5.3301 5.4401 5.4401 5.6734 5.6734 5.7703 5.7703 6.0381 6.0381 6.1700 6.1700 6.4931 6.4931 6.7688 6.7688 6.8460 6.8460 7.0559 7.0559 7.1960 7.1960 7.2932 7.2932 7.3655 7.3655 7.5153 7.5153 7.5946 7.5946 7.8630 7.8630 8.1084 8.1084 8.2363 8.2363 8.3763 8.3763 8.6343 8.6343 8.8297 8.8297 8.8813 8.8813 9.1433 9.1433 11.4780 11.4780 11.6055 11.6055 12.0276 12.0276 12.7486 12.7486 13.4488 13.4488 13.6090 13.6090 13.7457 13.7457 14.0470 14.0470 14.3063 14.3063 14.4956 14.4956 14.6683 14.6683 14.8451 14.8451 15.0094 15.0094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 8102 PWs) bands (ev): -57.1336 -57.1336 -30.0960 -30.0960 -21.6173 -21.6173 -21.5298 -21.5298 -14.7911 -14.7911 -14.7897 -14.7897 -14.7716 -14.7716 -14.7621 -14.7621 -14.6919 -14.6919 -14.6867 -14.6867 -14.6679 -14.6679 -14.6535 -14.6535 -11.9258 -11.9258 -11.8799 -11.8799 -11.8563 -11.8563 -11.8332 -11.8332 -11.7834 -11.7834 -11.7755 -11.7755 -11.7678 -11.7678 -11.7428 -11.7428 -11.7218 -11.7218 -11.7147 -11.7147 -11.6718 -11.6718 -11.6549 -11.6549 -8.5419 -8.5419 -8.5094 -8.5094 -7.9881 -7.9881 -7.9427 -7.9427 -7.3369 -7.3369 -6.8226 -6.8226 -6.2742 -6.2742 -5.9839 -5.9839 -4.7189 -4.7189 -0.5925 -0.5925 -0.5179 -0.5179 -0.1038 -0.1038 -0.0240 -0.0240 4.1044 4.1044 4.3420 4.3420 4.4472 4.4472 4.8641 4.8641 5.0434 5.0434 5.3939 5.3939 5.6698 5.6698 5.7127 5.7127 5.8959 5.8959 6.0203 6.0203 6.5163 6.5163 6.5825 6.5825 6.7549 6.7549 6.8222 6.8222 7.0944 7.0944 7.2133 7.2133 7.2901 7.2901 7.3360 7.3360 7.3584 7.3584 7.6609 7.6609 7.9887 7.9887 8.3698 8.3698 8.4247 8.4247 8.5778 8.5778 8.7572 8.7572 8.9527 8.9527 9.3746 9.3746 11.5391 11.5391 11.7583 11.7583 12.2019 12.2019 12.7154 12.7154 13.5086 13.5086 13.6834 13.6834 13.9034 13.9034 14.1380 14.1380 14.5137 14.5137 14.6111 14.6111 14.7146 14.7146 15.0640 15.0640 15.2622 15.2622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.0896 ( 8097 PWs) bands (ev): -57.1336 -57.1336 -30.0960 -30.0960 -21.6173 -21.6173 -21.5298 -21.5298 -14.7911 -14.7911 -14.7897 -14.7897 -14.7716 -14.7716 -14.7621 -14.7621 -14.6919 -14.6919 -14.6867 -14.6867 -14.6679 -14.6679 -14.6535 -14.6535 -11.9258 -11.9258 -11.8799 -11.8799 -11.8563 -11.8563 -11.8331 -11.8331 -11.7834 -11.7834 -11.7755 -11.7755 -11.7678 -11.7678 -11.7428 -11.7428 -11.7218 -11.7218 -11.7147 -11.7147 -11.6718 -11.6718 -11.6549 -11.6549 -8.5410 -8.5410 -8.5104 -8.5104 -7.9879 -7.9879 -7.9429 -7.9429 -7.3368 -7.3368 -6.8225 -6.8225 -6.2743 -6.2743 -5.9840 -5.9840 -4.7189 -4.7189 -0.6081 -0.6081 -0.4939 -0.4939 -0.1292 -0.1292 -0.0071 -0.0071 4.1318 4.1318 4.3393 4.3393 4.4469 4.4469 4.8093 4.8093 5.0106 5.0106 5.4480 5.4480 5.6629 5.6629 5.7345 5.7345 5.8983 5.8983 6.0490 6.0490 6.3983 6.3983 6.6817 6.6817 6.7750 6.7750 6.8436 6.8436 7.0780 7.0780 7.2366 7.2366 7.2737 7.2737 7.3078 7.3078 7.3745 7.3745 7.5425 7.5425 8.0729 8.0729 8.3697 8.3697 8.4245 8.4245 8.5737 8.5737 8.7586 8.7586 8.9577 8.9577 9.3688 9.3688 11.5530 11.5530 11.7399 11.7399 12.2071 12.2071 12.7183 12.7183 13.5254 13.5254 13.6632 13.6632 13.9216 13.9216 14.1320 14.1320 14.4954 14.4954 14.6273 14.6273 14.7087 14.7087 15.0429 15.0429 15.2626 15.2626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 8119 PWs) bands (ev): -57.1335 -57.1335 -30.0972 -30.0972 -21.5861 -21.5861 -21.5716 -21.5716 -14.7930 -14.7930 -14.7912 -14.7912 -14.7740 -14.7740 -14.7604 -14.7604 -14.6968 -14.6968 -14.6941 -14.6941 -14.6599 -14.6599 -14.6416 -14.6416 -11.9453 -11.9453 -11.9027 -11.9027 -11.8540 -11.8540 -11.8284 -11.8284 -11.7724 -11.7724 -11.7698 -11.7698 -11.7599 -11.7599 -11.7358 -11.7358 -11.7106 -11.7106 -11.6977 -11.6977 -11.6785 -11.6785 -11.6628 -11.6628 -8.7380 -8.7380 -8.7139 -8.7139 -7.6887 -7.6887 -7.6351 -7.6351 -7.0951 -7.0951 -6.7142 -6.7142 -6.4925 -6.4925 -6.0615 -6.0615 -4.7208 -4.7208 -0.8922 -0.8922 -0.8211 -0.8211 0.1031 0.1031 0.1607 0.1607 3.8491 3.8491 4.0720 4.0720 4.9474 4.9474 5.0882 5.0882 5.1987 5.1987 5.2531 5.2531 5.4765 5.4765 5.6979 5.6979 5.8258 5.8258 5.9380 5.9380 6.0378 6.0378 6.4819 6.4819 6.7254 6.7254 6.8861 6.8861 6.9396 6.9396 6.9619 6.9619 6.9907 6.9907 7.5353 7.5353 7.8149 7.8149 7.8716 7.8716 7.8888 7.8888 7.9898 7.9898 8.4664 8.4664 8.5531 8.5531 9.1066 9.1066 9.2009 9.2009 9.2848 9.2848 11.3336 11.3336 11.5330 11.5330 12.1564 12.1564 12.8676 12.8676 13.5453 13.5453 13.7245 13.7245 13.8364 13.8364 14.2819 14.2819 14.4652 14.4652 14.5266 14.5266 14.8648 14.8648 15.1742 15.1742 15.3905 15.3905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.0896 ( 8113 PWs) bands (ev): -57.1335 -57.1335 -30.0971 -30.0971 -21.5861 -21.5861 -21.5716 -21.5716 -14.7930 -14.7930 -14.7912 -14.7912 -14.7740 -14.7740 -14.7604 -14.7604 -14.6968 -14.6968 -14.6941 -14.6941 -14.6599 -14.6599 -14.6416 -14.6416 -11.9453 -11.9453 -11.9027 -11.9027 -11.8539 -11.8539 -11.8284 -11.8284 -11.7724 -11.7724 -11.7697 -11.7697 -11.7599 -11.7599 -11.7358 -11.7358 -11.7107 -11.7107 -11.6977 -11.6977 -11.6785 -11.6785 -11.6628 -11.6628 -8.7367 -8.7367 -8.7152 -8.7152 -7.6887 -7.6887 -7.6351 -7.6351 -7.0949 -7.0949 -6.7141 -6.7141 -6.4925 -6.4925 -6.0617 -6.0617 -4.7207 -4.7207 -0.8990 -0.8990 -0.8132 -0.8132 0.1008 0.1008 0.1614 0.1614 3.8530 3.8530 4.0774 4.0774 4.9048 4.9048 5.0599 5.0599 5.2312 5.2312 5.2751 5.2751 5.5045 5.5045 5.6592 5.6592 5.7784 5.7784 6.0429 6.0429 6.1466 6.1466 6.4086 6.4086 6.5621 6.5621 6.7351 6.7351 6.9616 6.9616 7.0097 7.0097 7.1490 7.1490 7.5880 7.5880 7.8167 7.8167 7.8680 7.8680 7.8860 7.8860 7.9795 7.9795 8.4521 8.4521 8.5363 8.5363 9.1098 9.1098 9.1996 9.1996 9.2846 9.2846 11.3023 11.3023 11.5789 11.5789 12.1676 12.1676 12.8475 12.8475 13.5880 13.5880 13.7501 13.7501 13.8334 13.8334 14.0948 14.0948 14.4212 14.4212 14.6750 14.6750 14.9046 14.9046 15.1619 15.1619 15.3717 15.3717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 8114 PWs) bands (ev): -57.1332 -57.1332 -30.1018 -30.1018 -21.6248 -21.6248 -21.5719 -21.5719 -14.7951 -14.7951 -14.7932 -14.7932 -14.7726 -14.7726 -14.7609 -14.7609 -14.6950 -14.6950 -14.6867 -14.6867 -14.6634 -14.6634 -14.6397 -14.6397 -11.9392 -11.9392 -11.8966 -11.8966 -11.8727 -11.8727 -11.8544 -11.8544 -11.7685 -11.7685 -11.7645 -11.7645 -11.7601 -11.7601 -11.7317 -11.7317 -11.7090 -11.7090 -11.6932 -11.6932 -11.6726 -11.6726 -11.6557 -11.6557 -8.3350 -8.3350 -8.3074 -8.3074 -7.9394 -7.9394 -7.8969 -7.8969 -6.9747 -6.9747 -6.6557 -6.6557 -6.1829 -6.1829 -5.9540 -5.9540 -4.6627 -4.6627 -0.9614 -0.9614 -0.8372 -0.8372 -0.2941 -0.2941 -0.2832 -0.2832 4.0223 4.0223 4.1443 4.1443 4.3495 4.3495 4.6021 4.6021 4.6962 4.6962 5.1075 5.1075 5.4030 5.4030 5.5768 5.5768 5.7187 5.7187 5.8464 5.8464 6.1409 6.1409 6.4253 6.4253 6.5246 6.5246 6.8512 6.8512 7.0053 7.0053 7.0582 7.0582 7.0695 7.0695 7.2504 7.2504 7.4764 7.4764 7.7414 7.7414 7.7910 7.7910 8.0080 8.0080 8.1206 8.1206 8.5818 8.5818 9.1576 9.1576 9.2543 9.2543 9.4535 9.4535 11.6454 11.6454 11.8278 11.8278 12.1272 12.1272 12.5854 12.5854 13.6428 13.6428 13.8081 13.8081 13.9290 13.9290 14.3531 14.3531 14.5631 14.5631 14.6926 14.6926 14.9438 14.9438 15.5934 15.5934 15.7252 15.7252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.0896 ( 8111 PWs) bands (ev): -57.1332 -57.1332 -30.1018 -30.1018 -21.6248 -21.6248 -21.5719 -21.5719 -14.7951 -14.7951 -14.7932 -14.7932 -14.7726 -14.7726 -14.7609 -14.7609 -14.6950 -14.6950 -14.6867 -14.6867 -14.6634 -14.6634 -14.6397 -14.6397 -11.9392 -11.9392 -11.8966 -11.8966 -11.8727 -11.8727 -11.8543 -11.8543 -11.7685 -11.7685 -11.7645 -11.7645 -11.7601 -11.7601 -11.7317 -11.7317 -11.7091 -11.7091 -11.6931 -11.6931 -11.6726 -11.6726 -11.6557 -11.6557 -8.3344 -8.3344 -8.3080 -8.3080 -7.9393 -7.9393 -7.8969 -7.8969 -6.9747 -6.9747 -6.6557 -6.6557 -6.1829 -6.1829 -5.9540 -5.9540 -4.6627 -4.6627 -0.9614 -0.9614 -0.8368 -0.8368 -0.2971 -0.2971 -0.2810 -0.2810 4.0383 4.0383 4.1702 4.1702 4.3477 4.3477 4.5193 4.5193 4.7635 4.7635 5.1242 5.1242 5.2475 5.2475 5.5550 5.5550 5.6222 5.6222 6.1168 6.1168 6.3483 6.3483 6.4135 6.4135 6.5749 6.5749 6.6809 6.6809 6.8724 6.8724 6.9557 6.9557 7.0824 7.0824 7.2997 7.2997 7.4342 7.4342 7.7622 7.7622 7.7929 7.7929 8.0290 8.0290 8.1778 8.1778 8.6048 8.6048 9.1552 9.1552 9.2430 9.2430 9.4533 9.4533 11.6211 11.6211 11.8513 11.8513 12.1427 12.1427 12.5593 12.5593 13.6549 13.6549 13.7562 13.7562 13.9523 13.9523 14.3562 14.3562 14.5641 14.5641 14.7531 14.7531 14.9184 14.9184 15.4899 15.4899 15.7885 15.7885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 8158 PWs) bands (ev): -57.1329 -57.1329 -30.1064 -30.1064 -21.6471 -21.6471 -21.5885 -21.5885 -14.7971 -14.7971 -14.7960 -14.7960 -14.7704 -14.7704 -14.7636 -14.7636 -14.6926 -14.6926 -14.6871 -14.6871 -14.6552 -14.6552 -14.6397 -14.6397 -11.9273 -11.9273 -11.9042 -11.9042 -11.8913 -11.8913 -11.8770 -11.8770 -11.7662 -11.7662 -11.7588 -11.7588 -11.7510 -11.7510 -11.7356 -11.7356 -11.6964 -11.6964 -11.6892 -11.6892 -11.6557 -11.6557 -11.6549 -11.6549 -8.0981 -8.0981 -8.0870 -8.0870 -7.9455 -7.9455 -7.9156 -7.9156 -6.8785 -6.8785 -6.4313 -6.4313 -5.9464 -5.9464 -5.9270 -5.9270 -4.6168 -4.6168 -1.3175 -1.3175 -1.2070 -1.2070 -0.4136 -0.4136 -0.3884 -0.3884 4.1290 4.1290 4.2612 4.2612 4.3232 4.3232 4.4088 4.4088 4.4446 4.4446 4.6101 4.6101 4.6626 4.6626 5.4721 5.4721 5.5861 5.5861 5.7938 5.7938 5.9165 5.9165 6.1874 6.1874 6.2329 6.2329 6.4468 6.4468 6.6933 6.6933 6.9888 6.9888 7.0841 7.0841 7.4826 7.4826 7.6236 7.6236 7.6999 7.6999 7.8461 7.8461 8.1454 8.1454 8.1860 8.1860 8.6503 8.6503 9.0509 9.0509 9.1448 9.1448 9.8076 9.8076 11.7375 11.7375 11.8558 11.8558 12.1254 12.1254 12.5458 12.5458 13.6337 13.6337 13.8520 13.8520 14.0083 14.0083 14.5246 14.5246 14.7349 14.7349 14.8524 14.8524 15.1008 15.1008 16.2630 16.2630 16.3465 16.3465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.0896 ( 8150 PWs) bands (ev): -57.1329 -57.1329 -30.1064 -30.1064 -21.6471 -21.6471 -21.5885 -21.5885 -14.7971 -14.7971 -14.7960 -14.7960 -14.7704 -14.7704 -14.7636 -14.7636 -14.6926 -14.6926 -14.6871 -14.6871 -14.6552 -14.6552 -14.6397 -14.6397 -11.9273 -11.9273 -11.9042 -11.9042 -11.8914 -11.8914 -11.8769 -11.8769 -11.7661 -11.7661 -11.7589 -11.7589 -11.7510 -11.7510 -11.7356 -11.7356 -11.6965 -11.6965 -11.6891 -11.6891 -11.6557 -11.6557 -11.6549 -11.6549 -8.0977 -8.0977 -8.0873 -8.0873 -7.9454 -7.9454 -7.9156 -7.9156 -6.8784 -6.8784 -6.4313 -6.4313 -5.9464 -5.9464 -5.9270 -5.9270 -4.6168 -4.6168 -1.3137 -1.3137 -1.2111 -1.2111 -0.4140 -0.4140 -0.3881 -0.3881 4.1001 4.1001 4.2646 4.2646 4.3236 4.3236 4.4162 4.4162 4.4404 4.4404 4.6811 4.6811 4.7302 4.7302 5.2273 5.2273 5.5520 5.5520 5.8185 5.8185 5.9445 5.9445 6.2150 6.2150 6.3567 6.3567 6.5409 6.5409 6.6333 6.6333 6.9595 6.9595 7.1407 7.1407 7.3210 7.3210 7.6411 7.6411 7.7282 7.7282 7.8271 7.8271 8.1518 8.1518 8.1860 8.1860 8.6606 8.6606 9.0782 9.0782 9.1382 9.1382 9.8076 9.8076 11.7936 11.7936 11.8887 11.8887 12.0785 12.0785 12.4792 12.4792 13.4829 13.4829 13.9018 13.9018 14.1938 14.1938 14.5032 14.5032 14.6906 14.6906 14.8639 14.8639 15.0941 15.0941 16.1779 16.1779 16.3911 16.3911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.1310 ev ! total energy = -1054.01469668 Ry Harris-Foulkes estimate = -1054.01469668 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -420.18547827 Ry hartree contribution = 290.09635436 Ry xc contribution = -240.27474754 Ry ewald contribution = -683.65082523 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file TaBi4ClO8.save init_run : 8.46s CPU 8.65s WALL ( 1 calls) electrons : 503.76s CPU 506.55s WALL ( 1 calls) Called by init_run: wfcinit : 7.70s CPU 7.76s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 446.40s CPU 448.72s WALL ( 17 calls) sum_band : 53.67s CPU 54.08s WALL ( 17 calls) v_of_rho : 0.29s CPU 0.29s WALL ( 18 calls) v_h : 0.03s CPU 0.03s WALL ( 18 calls) v_xc : 0.26s CPU 0.26s WALL ( 18 calls) newd : 3.08s CPU 3.15s WALL ( 18 calls) mix_rho : 0.27s CPU 0.28s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.27s WALL ( 700 calls) cegterg : 442.80s CPU 444.94s WALL ( 340 calls) Called by sum_band: sum_band:bec : 2.95s CPU 2.96s WALL ( 340 calls) addusdens : 2.60s CPU 2.60s WALL ( 17 calls) Called by *egterg: h_psi : 221.52s CPU 223.13s WALL ( 1669 calls) s_psi : 10.41s CPU 10.51s WALL ( 1669 calls) g_psi : 0.14s CPU 0.12s WALL ( 1309 calls) cdiaghg : 182.30s CPU 182.74s WALL ( 1649 calls) cegterg:over : 16.20s CPU 16.14s WALL ( 1309 calls) cegterg:upda : 6.74s CPU 6.88s WALL ( 1309 calls) cegterg:last : 3.29s CPU 3.36s WALL ( 340 calls) cdiaghg:chol : 5.59s CPU 5.75s WALL ( 1649 calls) cdiaghg:inve : 4.91s CPU 4.89s WALL ( 1649 calls) cdiaghg:para : 15.13s CPU 15.04s WALL ( 3298 calls) Called by h_psi: h_psi:vloc : 199.66s CPU 201.28s WALL ( 1669 calls) h_psi:vnl : 21.68s CPU 21.67s WALL ( 1669 calls) add_vuspsi : 9.08s CPU 8.99s WALL ( 1669 calls) General routines calbec : 18.06s CPU 18.12s WALL ( 2009 calls) fft : 1.04s CPU 1.08s WALL ( 542 calls) ffts : 0.13s CPU 0.14s WALL ( 140 calls) fftw : 235.98s CPU 238.03s WALL ( 624220 calls) interpolate : 0.48s CPU 0.47s WALL ( 140 calls) Parallel routines fft_scatter : 211.30s CPU 212.81s WALL ( 624902 calls) PWSCF : 8m52.34s CPU 8m58.87s WALL This run was terminated on: 23:48: 9 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=