Program PWSCF v.5.4.0 starts on 10Apr2017 at 20:19:31 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 41 41 11 947 917 140 Max 42 42 12 952 935 144 Sum 2981 2957 845 68255 66831 10175 bravais-lattice index = 14 lattice parameter (alat) = 10.7525 a.u. unit-cell volume = 690.8486 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 140.00 number of Kohn-Sham states= 168 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.752541 celldm(2)= 1.000000 celldm(3)= 0.555712 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.555712 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.799494 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for W read from file: /users/gautes/Pseudo/W.rel-pbe-oncvpsp.UPF MD5 check sum: fba24d4693276236030f452adbcbc845 Pseudo is Norm-conserving, Zval = 28.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 PseudoPot. # 3 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 Fe 8.00 55.84500 Fe( 1.00) W 28.00 183.84000 W ( 1.00) B 3.00 10.81100 B( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2570706), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5141411), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.7712117), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.2570706), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.5141411), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.7712117), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.2570706), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.5141411), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.7712117), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.2570706), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.5141411), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.7712117), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.2570706), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.5141411), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.7712117), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.2570706), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.5141411), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.7712117), wk = 0.0178571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.1428571), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.2857143), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.4285714), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0178571 Dense grid: 68255 G-vectors FFT dimensions: ( 64, 64, 36) Smooth grid: 66831 G-vectors FFT dimensions: ( 64, 64, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 238, 168) NL pseudopotentials 0.68 Mb ( 119, 372) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 949) G-vector shells 0.00 Mb ( 472) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.44 Mb ( 238, 672) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 1.91 Mb ( 372, 2, 168) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 139.72133, renormalised to 140.00000 Starting wfc are 68 randomized atomic wfcs + 100 random wfc total cpu time spent up to now is 9.0 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 total cpu time spent up to now is 57.1 secs total energy = -2322.92561049 Ry Harris-Foulkes estimate = -2324.15950468 Ry estimated scf accuracy < 1.55341930 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 3.3 total cpu time spent up to now is 80.2 secs total energy = -2322.98106592 Ry Harris-Foulkes estimate = -2324.39710874 Ry estimated scf accuracy < 3.18345396 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 3.1 total cpu time spent up to now is 99.4 secs total energy = -2322.96587550 Ry Harris-Foulkes estimate = -2324.50886727 Ry estimated scf accuracy < 13.81144837 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 2.9 total cpu time spent up to now is 116.5 secs total energy = -2323.71858816 Ry Harris-Foulkes estimate = -2323.72348738 Ry estimated scf accuracy < 0.01942006 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-05, avg # of iterations = 3.8 total cpu time spent up to now is 138.0 secs total energy = -2323.72292724 Ry Harris-Foulkes estimate = -2323.72396425 Ry estimated scf accuracy < 0.00240367 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-06, avg # of iterations = 2.2 total cpu time spent up to now is 156.6 secs total energy = -2323.72342231 Ry Harris-Foulkes estimate = -2323.72352033 Ry estimated scf accuracy < 0.00018887 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-07, avg # of iterations = 2.0 total cpu time spent up to now is 174.1 secs total energy = -2323.72346657 Ry Harris-Foulkes estimate = -2323.72347515 Ry estimated scf accuracy < 0.00002037 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-08, avg # of iterations = 2.0 total cpu time spent up to now is 190.7 secs total energy = -2323.72347028 Ry Harris-Foulkes estimate = -2323.72347032 Ry estimated scf accuracy < 0.00000082 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-10, avg # of iterations = 2.2 total cpu time spent up to now is 208.1 secs total energy = -2323.72347043 Ry Harris-Foulkes estimate = -2323.72347043 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-11, avg # of iterations = 2.7 total cpu time spent up to now is 227.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8445 PWs) bands (ev): -45.8679 -45.8679 -45.8305 -45.8305 -45.8305 -45.8305 -45.8192 -45.8192 -17.3474 -17.3474 -17.3217 -17.3217 -17.3125 -17.3125 -17.2015 -17.2015 -7.8835 -7.8835 -7.7975 -7.7975 -7.7054 -7.7054 -7.5564 -7.5564 -7.5063 -7.5063 -7.4654 -7.4654 -7.3433 -7.3433 -7.2627 -7.2627 -1.4168 -1.4168 -1.4164 -1.4164 -1.4161 -1.4161 -1.4160 -1.4160 -1.3463 -1.3463 -1.3457 -1.3457 -1.3454 -1.3454 -1.3447 -1.3447 -1.3221 -1.3221 -1.3218 -1.3218 -1.3215 -1.3215 -1.3208 -1.3208 0.8045 0.8045 0.8048 0.8048 0.8080 0.8080 0.8089 0.8089 0.8772 0.8772 0.8788 0.8788 0.8794 0.8794 0.8804 0.8804 0.8925 0.8925 0.8954 0.8954 0.8954 0.8954 0.8969 0.8969 0.9161 0.9161 0.9175 0.9175 0.9187 0.9187 0.9199 0.9199 15.0336 15.0336 17.7227 17.7227 19.4363 19.4363 19.4955 19.4955 21.6912 21.6912 22.1179 22.1179 22.7907 22.7907 23.0844 23.0844 23.1169 23.1169 23.3927 23.3927 23.5373 23.5373 23.6194 23.6194 24.4035 24.4035 24.5100 24.5100 25.0526 25.0526 25.3785 25.3785 25.6475 25.6475 25.8254 25.8254 26.0897 26.0897 26.3177 26.3177 26.7257 26.7257 26.8012 26.8012 26.9078 26.9078 26.9148 26.9148 28.4099 28.4099 28.5613 28.5613 28.6427 28.6427 28.7651 28.7651 29.1630 29.1630 29.2891 29.2891 29.5691 29.5691 29.6409 29.6409 29.7531 29.7531 30.0004 30.0004 30.7401 30.7401 31.0322 31.0322 31.1752 31.1752 32.1737 32.1737 32.4131 32.4131 33.4428 33.4428 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2571 ( 8385 PWs) bands (ev): -45.8660 -45.8660 -45.8287 -45.8287 -45.8287 -45.8287 -45.8174 -45.8174 -17.3540 -17.3540 -17.3280 -17.3280 -17.3186 -17.3186 -17.2096 -17.2096 -7.8924 -7.8924 -7.7907 -7.7907 -7.7044 -7.7044 -7.5957 -7.5957 -7.5363 -7.5363 -7.5096 -7.5096 -7.3649 -7.3649 -7.2578 -7.2578 -1.4168 -1.4168 -1.4164 -1.4164 -1.4161 -1.4161 -1.4160 -1.4160 -1.3463 -1.3463 -1.3457 -1.3457 -1.3454 -1.3454 -1.3447 -1.3447 -1.3221 -1.3221 -1.3218 -1.3218 -1.3214 -1.3214 -1.3208 -1.3208 0.8045 0.8045 0.8049 0.8049 0.8081 0.8081 0.8088 0.8088 0.8772 0.8772 0.8789 0.8789 0.8796 0.8796 0.8806 0.8806 0.8926 0.8926 0.8953 0.8953 0.8955 0.8955 0.8970 0.8970 0.9161 0.9161 0.9173 0.9173 0.9186 0.9186 0.9198 0.9198 15.4038 15.4038 17.6569 17.6569 19.7749 19.7749 19.8468 19.8468 21.7391 21.7391 21.9426 21.9426 22.8783 22.8783 22.9302 22.9302 23.1115 23.1115 23.1428 23.1428 23.3947 23.3947 23.8143 23.8143 24.2147 24.2147 24.3029 24.3029 24.5751 24.5751 25.2637 25.2637 25.3285 25.3285 25.4964 25.4964 25.5672 25.5672 26.3296 26.3296 27.1823 27.1823 27.2463 27.2463 27.7127 27.7127 27.8216 27.8216 27.9162 27.9162 28.0708 28.0708 28.4195 28.4195 28.5503 28.5503 29.0280 29.0280 29.0705 29.0705 29.7873 29.7873 30.0814 30.0814 30.2622 30.2622 30.7772 30.7772 30.9608 30.9608 31.0211 31.0211 31.3998 31.3998 32.2719 32.2719 32.5327 32.5327 33.0953 33.0953 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5141 ( 8337 PWs) bands (ev): -45.8617 -45.8617 -45.8248 -45.8248 -45.8248 -45.8248 -45.8133 -45.8133 -17.3688 -17.3688 -17.3424 -17.3424 -17.3324 -17.3324 -17.2280 -17.2280 -7.9186 -7.9186 -7.7754 -7.7754 -7.7210 -7.7210 -7.6827 -7.6827 -7.6080 -7.6080 -7.5820 -7.5820 -7.4056 -7.4056 -7.2469 -7.2469 -1.4168 -1.4168 -1.4165 -1.4165 -1.4161 -1.4161 -1.4159 -1.4159 -1.3462 -1.3462 -1.3457 -1.3457 -1.3453 -1.3453 -1.3449 -1.3449 -1.3220 -1.3220 -1.3218 -1.3218 -1.3212 -1.3212 -1.3208 -1.3208 0.8046 0.8046 0.8051 0.8051 0.8082 0.8082 0.8086 0.8086 0.8773 0.8773 0.8792 0.8792 0.8799 0.8799 0.8810 0.8810 0.8928 0.8928 0.8952 0.8952 0.8958 0.8958 0.8973 0.8973 0.9163 0.9163 0.9168 0.9168 0.9183 0.9183 0.9197 0.9197 16.4105 16.4105 17.3802 17.3802 20.5044 20.5044 20.6064 20.6064 21.2028 21.2028 22.1649 22.1649 22.4332 22.4332 22.4513 22.4513 22.4820 22.4820 22.5914 22.5914 23.9911 23.9911 24.0025 24.0025 24.2994 24.2994 24.3315 24.3315 24.3389 24.3389 25.2085 25.2085 25.4011 25.4011 25.6726 25.6726 25.8974 25.8974 26.0685 26.0685 26.7384 26.7384 26.9088 26.9088 27.7730 27.7730 27.9315 27.9315 28.1566 28.1566 28.4574 28.4574 28.4882 28.4882 28.5405 28.5405 29.0017 29.0017 29.0616 29.0616 29.1770 29.1770 29.2163 29.2163 30.5856 30.5856 31.8746 31.8746 32.0103 32.0103 32.1154 32.1154 32.1776 32.1776 32.8134 32.8134 33.0129 33.0129 33.0831 33.0831 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7712 ( 8333 PWs) bands (ev): -45.8583 -45.8583 -45.8216 -45.8216 -45.8216 -45.8216 -45.8101 -45.8101 -17.3808 -17.3808 -17.3540 -17.3540 -17.3436 -17.3436 -17.2429 -17.2429 -7.9458 -7.9458 -7.7633 -7.7633 -7.7589 -7.7589 -7.7510 -7.7510 -7.6835 -7.6835 -7.5936 -7.5936 -7.4302 -7.4302 -7.2381 -7.2381 -1.4167 -1.4167 -1.4164 -1.4164 -1.4162 -1.4162 -1.4156 -1.4156 -1.3462 -1.3462 -1.3456 -1.3456 -1.3452 -1.3452 -1.3450 -1.3450 -1.3219 -1.3219 -1.3218 -1.3218 -1.3209 -1.3209 -1.3208 -1.3208 0.8046 0.8046 0.8053 0.8053 0.8083 0.8083 0.8085 0.8085 0.8774 0.8774 0.8795 0.8795 0.8802 0.8802 0.8813 0.8813 0.8930 0.8930 0.8950 0.8950 0.8960 0.8960 0.8975 0.8975 0.9165 0.9165 0.9165 0.9165 0.9182 0.9182 0.9197 0.9197 17.0986 17.0986 17.7409 17.7409 19.8015 19.8015 20.8864 20.8864 20.9600 20.9600 21.5955 21.5955 22.3297 22.3297 22.4222 22.4222 22.5673 22.5673 23.4464 23.4464 24.0356 24.0356 24.0361 24.0361 24.3992 24.3992 24.5550 24.5550 24.5899 24.5899 25.1803 25.1803 25.3561 25.3561 25.8292 25.8292 26.5571 26.5571 26.5593 26.5593 26.7100 26.7100 26.8760 26.8760 27.0619 27.0619 27.3265 27.3265 27.5496 27.5496 27.8161 27.8161 28.1521 28.1521 28.1653 28.1653 29.3313 29.3313 29.6486 29.6486 29.8294 29.8294 29.8905 29.8905 30.7036 30.7036 31.2927 31.2927 31.5480 31.5480 31.7423 31.7423 33.0271 33.0271 34.0242 34.0242 34.3495 34.3495 34.4893 34.4893 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 1.0000 1.0000 1.0000 1.0000 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 0.2500-0.0000 ( 8365 PWs) bands (ev): -45.8630 -45.8630 -45.8372 -45.8372 -45.8282 -45.8282 -45.8196 -45.8196 -17.3472 -17.3472 -17.3237 -17.3237 -17.2953 -17.2953 -17.2163 -17.2163 -7.8745 -7.8745 -7.7854 -7.7854 -7.6767 -7.6767 -7.5406 -7.5406 -7.4909 -7.4909 -7.4779 -7.4779 -7.3693 -7.3693 -7.3121 -7.3121 -1.4168 -1.4168 -1.4164 -1.4164 -1.4162 -1.4162 -1.4160 -1.4160 -1.3462 -1.3462 -1.3457 -1.3457 -1.3454 -1.3454 -1.3448 -1.3448 -1.3220 -1.3220 -1.3218 -1.3218 -1.3215 -1.3215 -1.3209 -1.3209 0.8047 0.8047 0.8051 0.8051 0.8079 0.8079 0.8085 0.8085 0.8772 0.8772 0.8784 0.8784 0.8795 0.8795 0.8802 0.8802 0.8929 0.8929 0.8947 0.8947 0.8960 0.8960 0.8969 0.8969 0.9164 0.9164 0.9175 0.9175 0.9188 0.9188 0.9198 0.9198 15.3262 15.3262 17.1195 17.1195 19.6679 19.6679 19.8791 19.8791 21.3597 21.3597 21.5134 21.5134 22.7593 22.7593 22.9910 22.9910 23.3612 23.3612 23.4440 23.4440 23.9307 23.9307 24.1854 24.1854 24.2454 24.2454 24.6161 24.6161 24.8001 24.8001 25.1708 25.1708 25.3128 25.3128 25.9610 25.9610 26.2940 26.2940 26.5924 26.5924 26.7004 26.7004 26.7494 26.7494 27.1056 27.1056 27.3420 27.3420 27.9581 27.9581 28.2436 28.2436 28.5801 28.5801 28.6438 28.6438 29.0980 29.0980 29.1796 29.1796 29.5375 29.5375 30.1300 30.1300 30.2217 30.2217 30.4517 30.4517 30.6735 30.6735 30.9002 30.9002 31.7315 31.7315 31.9367 31.9367 32.0341 32.0341 32.6022 32.6022 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9883 0.9883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2571 ( 8378 PWs) bands (ev): -45.8611 -45.8611 -45.8354 -45.8354 -45.8265 -45.8265 -45.8178 -45.8178 -17.3536 -17.3536 -17.3300 -17.3300 -17.3018 -17.3018 -17.2242 -17.2242 -7.8803 -7.8803 -7.7825 -7.7825 -7.6822 -7.6822 -7.5766 -7.5766 -7.5262 -7.5262 -7.5123 -7.5123 -7.3900 -7.3900 -7.3087 -7.3087 -1.4168 -1.4168 -1.4164 -1.4164 -1.4162 -1.4162 -1.4161 -1.4161 -1.3462 -1.3462 -1.3457 -1.3457 -1.3454 -1.3454 -1.3448 -1.3448 -1.3220 -1.3220 -1.3218 -1.3218 -1.3214 -1.3214 -1.3209 -1.3209 0.8048 0.8048 0.8051 0.8051 0.8079 0.8079 0.8085 0.8085 0.8773 0.8773 0.8785 0.8785 0.8796 0.8796 0.8803 0.8803 0.8929 0.8929 0.8948 0.8948 0.8960 0.8960 0.8970 0.8970 0.9164 0.9164 0.9173 0.9173 0.9186 0.9186 0.9197 0.9197 15.6782 15.6782 17.2446 17.2446 19.9560 19.9560 20.0145 20.0145 21.2961 21.2961 21.4832 21.4832 22.8640 22.8640 23.1537 23.1537 23.2501 23.2501 23.4150 23.4150 23.6596 23.6596 23.9070 23.9070 24.2444 24.2444 24.3239 24.3239 24.8180 24.8180 24.9256 24.9256 25.1623 25.1623 25.6929 25.6929 25.9740 25.9740 26.1438 26.1438 26.9028 26.9028 27.1240 27.1240 27.4633 27.4633 27.8470 27.8470 27.9342 27.9342 28.0888 28.0888 28.3595 28.3595 28.4918 28.4918 28.8271 28.8271 29.0126 29.0126 29.9718 29.9718 30.3033 30.3033 30.4471 30.4471 30.9402 30.9402 31.0324 31.0324 31.5784 31.5784 31.6314 31.6314 32.0901 32.0901 32.2800 32.2800 32.6760 32.6760 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0166 0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.5141 ( 8348 PWs) bands (ev): -45.8569 -45.8569 -45.8314 -45.8314 -45.8225 -45.8225 -45.8138 -45.8138 -17.3682 -17.3682 -17.3442 -17.3442 -17.3167 -17.3167 -17.2420 -17.2420 -7.9013 -7.9013 -7.7817 -7.7817 -7.7148 -7.7148 -7.6496 -7.6496 -7.6182 -7.6182 -7.5546 -7.5546 -7.4280 -7.4280 -7.2986 -7.2986 -1.4167 -1.4167 -1.4164 -1.4164 -1.4162 -1.4162 -1.4159 -1.4159 -1.3462 -1.3462 -1.3456 -1.3456 -1.3453 -1.3453 -1.3449 -1.3449 -1.3219 -1.3219 -1.3217 -1.3217 -1.3212 -1.3212 -1.3209 -1.3209 0.8048 0.8048 0.8053 0.8053 0.8080 0.8080 0.8083 0.8083 0.8774 0.8774 0.8788 0.8788 0.8800 0.8800 0.8807 0.8807 0.8932 0.8932 0.8949 0.8949 0.8961 0.8961 0.8972 0.8972 0.9165 0.9165 0.9169 0.9169 0.9184 0.9184 0.9195 0.9195 16.6149 16.6149 17.3381 17.3381 20.1426 20.1426 20.3367 20.3367 21.3523 21.3523 22.0402 22.0402 22.1850 22.1850 22.5992 22.5992 22.9808 22.9808 23.3423 23.3423 23.8012 23.8012 23.9364 23.9364 24.1046 24.1046 24.3828 24.3828 24.6426 24.6426 24.8088 24.8088 25.4839 25.4839 25.6079 25.6079 25.7015 25.7015 26.1003 26.1003 26.2925 26.2925 26.8984 26.8984 27.4988 27.4988 28.0163 28.0163 28.1714 28.1714 28.2984 28.2984 28.3988 28.3988 28.5062 28.5062 28.8368 28.8368 29.2946 29.2946 29.7683 29.7683 30.2879 30.2879 30.7144 30.7144 31.2640 31.2640 31.5752 31.5752 31.8274 31.8274 32.0728 32.0728 32.4735 32.4735 33.5560 33.5560 33.6859 33.6859 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.6003 0.6003 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.7712 ( 8315 PWs) bands (ev): -45.8536 -45.8536 -45.8282 -45.8282 -45.8193 -45.8193 -45.8105 -45.8105 -17.3799 -17.3799 -17.3557 -17.3557 -17.3287 -17.3287 -17.2564 -17.2564 -7.9264 -7.9264 -7.7973 -7.7973 -7.7603 -7.7603 -7.6948 -7.6948 -7.6873 -7.6873 -7.5660 -7.5660 -7.4490 -7.4490 -7.2897 -7.2897 -1.4166 -1.4166 -1.4164 -1.4164 -1.4162 -1.4162 -1.4157 -1.4157 -1.3461 -1.3461 -1.3456 -1.3456 -1.3453 -1.3453 -1.3450 -1.3450 -1.3218 -1.3218 -1.3217 -1.3217 -1.3210 -1.3210 -1.3208 -1.3208 0.8049 0.8049 0.8055 0.8055 0.8081 0.8081 0.8083 0.8083 0.8776 0.8776 0.8790 0.8790 0.8802 0.8802 0.8810 0.8810 0.8933 0.8933 0.8949 0.8949 0.8962 0.8962 0.8974 0.8974 0.9165 0.9165 0.9168 0.9168 0.9183 0.9183 0.9194 0.9194 17.2332 17.2332 17.7331 17.7331 19.8857 19.8857 20.5721 20.5721 20.8253 20.8253 21.9383 21.9383 22.1557 22.1557 22.4661 22.4661 23.0234 23.0234 23.6347 23.6347 23.8205 23.8205 24.0630 24.0630 24.3829 24.3829 24.4774 24.4774 24.5521 24.5521 24.8735 24.8735 25.1753 25.1753 25.7899 25.7899 25.9073 25.9073 26.0501 26.0501 26.3699 26.3699 26.8090 26.8090 27.5497 27.5497 27.8399 27.8399 27.9519 27.9519 28.0947 28.0947 28.2669 28.2669 28.4652 28.4652 29.5465 29.5465 29.6962 29.6962 30.1824 30.1824 30.3208 30.3208 30.7388 30.7388 30.9664 30.9664 31.4090 31.4090 31.5430 31.5430 32.0401 32.0401 33.7973 33.7973 34.4267 34.4267 34.7003 34.7003 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9383 0.9383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 8326 PWs) bands (ev): -45.8508 -45.8508 -45.8508 -45.8508 -45.8233 -45.8233 -45.8233 -45.8233 -17.3372 -17.3372 -17.3372 -17.3372 -17.2537 -17.2537 -17.2537 -17.2537 -7.8308 -7.8308 -7.8308 -7.8308 -7.5601 -7.5601 -7.5601 -7.5601 -7.4894 -7.4894 -7.4894 -7.4894 -7.3867 -7.3867 -7.3867 -7.3867 -1.4166 -1.4166 -1.4166 -1.4166 -1.4162 -1.4162 -1.4162 -1.4162 -1.3460 -1.3460 -1.3460 -1.3460 -1.3451 -1.3451 -1.3451 -1.3451 -1.3219 -1.3219 -1.3219 -1.3219 -1.3212 -1.3212 -1.3212 -1.3212 0.8052 0.8052 0.8052 0.8052 0.8079 0.8079 0.8079 0.8079 0.8777 0.8777 0.8777 0.8777 0.8798 0.8798 0.8798 0.8798 0.8938 0.8938 0.8938 0.8938 0.8966 0.8966 0.8966 0.8966 0.9171 0.9171 0.9171 0.9171 0.9192 0.9192 0.9192 0.9192 16.1114 16.1114 16.1114 16.1114 20.2254 20.2254 20.2254 20.2254 20.8005 20.8005 20.8005 20.8005 23.2077 23.2077 23.2077 23.2077 23.5411 23.5411 23.5411 23.5411 23.8410 23.8410 23.8410 23.8410 24.2517 24.2517 24.2517 24.2517 25.4212 25.4212 25.4212 25.4212 25.6785 25.6785 25.6785 25.6785 25.9282 25.9282 25.9282 25.9282 27.0122 27.0122 27.0122 27.0122 27.7272 27.7272 27.7272 27.7272 27.8940 27.8940 27.8940 27.8940 28.1392 28.1392 28.1392 28.1392 29.7351 29.7351 29.7351 29.7351 29.8537 29.8537 29.8537 29.8537 30.2963 30.2963 30.2963 30.2963 30.9345 30.9345 30.9345 30.9345 31.6890 31.6890 31.6890 31.6890 32.2163 32.2163 32.2163 32.2163 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 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000 0.2571 ( 8360 PWs) bands (ev): -45.8490 -45.8490 -45.8490 -45.8490 -45.8215 -45.8215 -45.8215 -45.8215 -17.3441 -17.3441 -17.3430 -17.3430 -17.2613 -17.2613 -17.2605 -17.2605 -7.8343 -7.8343 -7.8321 -7.8321 -7.5852 -7.5852 -7.5852 -7.5852 -7.5182 -7.5182 -7.5165 -7.5165 -7.3988 -7.3988 -7.3953 -7.3953 -1.4166 -1.4166 -1.4166 -1.4166 -1.4162 -1.4162 -1.4161 -1.4161 -1.3460 -1.3460 -1.3459 -1.3459 -1.3451 -1.3451 -1.3451 -1.3451 -1.3219 -1.3219 -1.3218 -1.3218 -1.3213 -1.3213 -1.3211 -1.3211 0.8052 0.8052 0.8052 0.8052 0.8079 0.8079 0.8079 0.8079 0.8777 0.8777 0.8778 0.8778 0.8799 0.8799 0.8799 0.8799 0.8938 0.8938 0.8939 0.8939 0.8966 0.8966 0.8968 0.8968 0.9170 0.9170 0.9170 0.9170 0.9190 0.9190 0.9192 0.9192 16.3934 16.3934 16.4012 16.4012 20.4353 20.4353 20.4568 20.4568 20.6719 20.6719 20.6819 20.6819 23.2802 23.2802 23.2892 23.2892 23.4217 23.4217 23.5034 23.5034 23.8577 23.8577 23.8832 23.8832 24.1956 24.1956 24.2177 24.2177 25.0420 25.0420 25.1051 25.1051 25.3337 25.3337 25.3490 25.3490 25.9291 25.9291 25.9330 25.9330 26.9171 26.9171 26.9893 26.9893 27.5963 27.5963 27.6419 27.6419 27.9830 27.9830 28.0481 28.0481 28.2289 28.2289 28.2680 28.2680 29.0745 29.0745 29.2176 29.2176 30.1692 30.1692 30.1742 30.1742 30.4881 30.4881 30.5208 30.5208 31.7974 31.7974 31.8613 31.8613 31.9744 31.9744 32.0427 32.0427 32.1744 32.1744 32.2154 32.2154 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 0.9335 0.9335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.5141 ( 8354 PWs) bands (ev): -45.8448 -45.8448 -45.8448 -45.8448 -45.8175 -45.8175 -45.8175 -45.8175 -17.3585 -17.3585 -17.3572 -17.3572 -17.2778 -17.2778 -17.2768 -17.2768 -7.8494 -7.8494 -7.8456 -7.8456 -7.6592 -7.6592 -7.6566 -7.6566 -7.5682 -7.5682 -7.5657 -7.5657 -7.4060 -7.4060 -7.4027 -7.4027 -1.4166 -1.4166 -1.4165 -1.4165 -1.4161 -1.4161 -1.4161 -1.4161 -1.3459 -1.3459 -1.3459 -1.3459 -1.3452 -1.3452 -1.3451 -1.3451 -1.3219 -1.3219 -1.3217 -1.3217 -1.3212 -1.3212 -1.3210 -1.3210 0.8053 0.8053 0.8054 0.8054 0.8078 0.8078 0.8079 0.8079 0.8778 0.8778 0.8780 0.8780 0.8802 0.8802 0.8803 0.8803 0.8940 0.8940 0.8941 0.8941 0.8968 0.8968 0.8969 0.8969 0.9168 0.9168 0.9168 0.9168 0.9188 0.9188 0.9190 0.9190 17.0550 17.0550 17.0615 17.0615 19.9659 19.9659 19.9711 19.9711 21.7154 21.7154 21.7624 21.7624 22.4023 22.4023 22.4827 22.4827 23.5714 23.5714 23.5824 23.5824 23.8251 23.8251 23.8598 23.8598 24.1735 24.1735 24.3027 24.3027 24.5279 24.5279 24.6146 24.6146 25.4213 25.4213 25.4471 25.4471 25.9538 25.9538 25.9911 25.9911 26.1990 26.1990 26.2304 26.2304 27.7161 27.7161 27.7536 27.7536 28.2994 28.2994 28.3186 28.3186 28.5401 28.5401 28.6357 28.6357 29.0642 29.0642 29.1655 29.1655 30.2094 30.2094 30.2167 30.2167 30.9292 30.9292 31.2182 31.2182 31.5774 31.5774 31.6539 31.6539 32.0476 32.0476 32.0500 32.0500 33.9009 33.9009 33.9183 33.9183 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5823 0.5823 0.2539 0.2539 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.7712 ( 8336 PWs) bands (ev): -45.8415 -45.8415 -45.8415 -45.8415 -45.8143 -45.8143 -45.8143 -45.8143 -17.3697 -17.3697 -17.3691 -17.3691 -17.2908 -17.2908 -17.2904 -17.2904 -7.8713 -7.8713 -7.8691 -7.8691 -7.7234 -7.7234 -7.7219 -7.7219 -7.5947 -7.5947 -7.5939 -7.5939 -7.4021 -7.4021 -7.4009 -7.4009 -1.4165 -1.4165 -1.4165 -1.4165 -1.4160 -1.4160 -1.4160 -1.4160 -1.3459 -1.3459 -1.3459 -1.3459 -1.3452 -1.3452 -1.3451 -1.3451 -1.3217 -1.3217 -1.3216 -1.3216 -1.3210 -1.3210 -1.3209 -1.3209 0.8054 0.8054 0.8054 0.8054 0.8079 0.8079 0.8079 0.8079 0.8781 0.8781 0.8782 0.8782 0.8805 0.8805 0.8805 0.8805 0.8942 0.8942 0.8942 0.8942 0.8969 0.8969 0.8970 0.8970 0.9168 0.9168 0.9168 0.9168 0.9188 0.9188 0.9188 0.9188 17.5393 17.5393 17.5395 17.5395 20.1445 20.1445 20.1481 20.1481 21.1627 21.1627 21.1746 21.1746 22.8455 22.8455 22.8800 22.8800 23.2827 23.2827 23.3272 23.3272 23.8045 23.8045 23.8737 23.8737 24.1511 24.1511 24.2708 24.2708 24.6294 24.6294 24.7380 24.7380 25.4199 25.4199 25.4609 25.4609 25.6916 25.6916 25.7171 25.7171 26.3157 26.3157 26.3282 26.3282 27.9151 27.9151 27.9162 27.9162 28.2855 28.2855 28.3204 28.3204 29.0656 29.0656 29.1275 29.1275 29.3795 29.3795 29.4734 29.4734 30.3217 30.3217 30.3665 30.3665 30.5932 30.5932 30.8613 30.8613 31.2813 31.2813 31.3511 31.3511 32.6287 32.6287 32.6528 32.6528 34.5245 34.5245 34.5893 34.5893 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7955 0.7955 0.2300 0.2300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 8358 PWs) bands (ev): -45.8586 -45.8586 -45.8377 -45.8377 -45.8307 -45.8307 -45.8212 -45.8212 -17.3427 -17.3427 -17.3155 -17.3155 -17.2939 -17.2939 -17.2298 -17.2298 -7.8527 -7.8527 -7.7513 -7.7513 -7.6787 -7.6787 -7.5348 -7.5348 -7.4936 -7.4936 -7.4703 -7.4703 -7.4053 -7.4053 -7.3474 -7.3474 -1.4167 -1.4167 -1.4164 -1.4164 -1.4162 -1.4162 -1.4161 -1.4161 -1.3461 -1.3461 -1.3457 -1.3457 -1.3454 -1.3454 -1.3449 -1.3449 -1.3219 -1.3219 -1.3218 -1.3218 -1.3215 -1.3215 -1.3210 -1.3210 0.8050 0.8050 0.8053 0.8053 0.8076 0.8076 0.8082 0.8082 0.8772 0.8772 0.8780 0.8780 0.8796 0.8796 0.8800 0.8800 0.8932 0.8932 0.8946 0.8946 0.8961 0.8961 0.8969 0.8969 0.9167 0.9167 0.9177 0.9177 0.9187 0.9187 0.9196 0.9196 15.5914 15.5914 16.9257 16.9257 19.1789 19.1789 20.2215 20.2215 20.7658 20.7658 22.1131 22.1131 22.4230 22.4230 23.1797 23.1797 23.3759 23.3759 23.8100 23.8100 24.0572 24.0572 24.1771 24.1771 24.5077 24.5077 24.6713 24.6713 24.7857 24.7857 25.0792 25.0792 25.2526 25.2526 25.9261 25.9261 26.1439 26.1439 26.5763 26.5763 26.7385 26.7385 26.9048 26.9048 27.0267 27.0267 27.3877 27.3877 27.9305 27.9305 28.0367 28.0367 28.1478 28.1478 28.3298 28.3298 29.0659 29.0659 29.5199 29.5199 29.6220 29.6220 30.3834 30.3834 30.3942 30.3942 30.7908 30.7908 30.9330 30.9330 31.0773 31.0773 31.2720 31.2720 31.6250 31.6250 32.2086 32.2086 32.4184 32.4184 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1297 0.1297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2571 ( 8356 PWs) bands (ev): -45.8567 -45.8567 -45.8359 -45.8359 -45.8289 -45.8289 -45.8194 -45.8194 -17.3491 -17.3491 -17.3220 -17.3220 -17.3004 -17.3004 -17.2374 -17.2374 -7.8573 -7.8573 -7.7502 -7.7502 -7.6868 -7.6868 -7.5703 -7.5703 -7.5341 -7.5341 -7.4955 -7.4955 -7.4219 -7.4219 -7.3492 -7.3492 -1.4167 -1.4167 -1.4164 -1.4164 -1.4162 -1.4162 -1.4161 -1.4161 -1.3461 -1.3461 -1.3457 -1.3457 -1.3454 -1.3454 -1.3449 -1.3449 -1.3219 -1.3219 -1.3217 -1.3217 -1.3214 -1.3214 -1.3210 -1.3210 0.8051 0.8051 0.8054 0.8054 0.8076 0.8076 0.8081 0.8081 0.8773 0.8773 0.8781 0.8781 0.8797 0.8797 0.8802 0.8802 0.8933 0.8933 0.8947 0.8947 0.8962 0.8962 0.8970 0.8970 0.9167 0.9167 0.9175 0.9175 0.9185 0.9185 0.9194 0.9194 15.9244 15.9244 17.0889 17.0889 19.4911 19.4911 20.4090 20.4090 20.6594 20.6594 22.1968 22.1968 22.3026 22.3026 23.1866 23.1866 23.3868 23.3868 23.6801 23.6801 23.7761 23.7761 24.1209 24.1209 24.2929 24.2929 24.4749 24.4749 24.6683 24.6683 25.0543 25.0543 25.1606 25.1606 25.8285 25.8285 25.9671 25.9671 26.1746 26.1746 26.6782 26.6782 26.8913 26.8913 27.1754 27.1754 27.6647 27.6647 27.7467 27.7467 28.0486 28.0486 28.3304 28.3304 28.5349 28.5349 29.0094 29.0094 29.4669 29.4669 29.8675 29.8675 30.2622 30.2622 30.3952 30.3952 31.0944 31.0944 31.1845 31.1845 31.3524 31.3524 31.6356 31.6356 32.1750 32.1750 32.5523 32.5523 32.7011 32.7011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1247 0.1247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.5141 ( 8338 PWs) bands (ev): -45.8526 -45.8526 -45.8319 -45.8319 -45.8248 -45.8248 -45.8154 -45.8154 -17.3636 -17.3636 -17.3368 -17.3368 -17.3153 -17.3153 -17.2547 -17.2547 -7.8767 -7.8767 -7.7550 -7.7550 -7.7242 -7.7242 -7.6410 -7.6410 -7.6248 -7.6248 -7.5329 -7.5329 -7.4555 -7.4555 -7.3432 -7.3432 -1.4167 -1.4167 -1.4164 -1.4164 -1.4162 -1.4162 -1.4160 -1.4160 -1.3461 -1.3461 -1.3456 -1.3456 -1.3453 -1.3453 -1.3450 -1.3450 -1.3219 -1.3219 -1.3217 -1.3217 -1.3212 -1.3212 -1.3210 -1.3210 0.8051 0.8051 0.8055 0.8055 0.8077 0.8077 0.8080 0.8080 0.8775 0.8775 0.8784 0.8784 0.8800 0.8800 0.8805 0.8805 0.8935 0.8935 0.8948 0.8948 0.8963 0.8963 0.8972 0.8972 0.9167 0.9167 0.9172 0.9172 0.9183 0.9183 0.9193 0.9193 16.7882 16.7882 17.3242 17.3242 20.0833 20.0833 20.1221 20.1221 21.1883 21.1883 21.8487 21.8487 22.3792 22.3792 22.9314 22.9314 23.1026 23.1026 23.4994 23.4994 23.7153 23.7153 23.9704 23.9704 24.0918 24.0918 24.5190 24.5190 24.6611 24.6611 24.9851 24.9851 25.2644 25.2644 25.4237 25.4237 25.6485 25.6485 25.8763 25.8763 26.3347 26.3347 26.3879 26.3879 27.6064 27.6064 27.9571 27.9571 28.0798 28.0798 28.3737 28.3737 28.5791 28.5791 28.7668 28.7668 29.0739 29.0739 29.4023 29.4023 29.7006 29.7006 30.3815 30.3815 30.5553 30.5553 30.9585 30.9585 31.5823 31.5823 31.8037 31.8037 32.3123 32.3123 32.3743 32.3743 33.5931 33.5931 34.0524 34.0524 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0059 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.7712 ( 8335 PWs) bands (ev): -45.8492 -45.8492 -45.8287 -45.8287 -45.8216 -45.8216 -45.8121 -45.8121 -17.3753 -17.3753 -17.3488 -17.3488 -17.3273 -17.3273 -17.2687 -17.2687 -7.9019 -7.9019 -7.7777 -7.7777 -7.7713 -7.7713 -7.7001 -7.7001 -7.6724 -7.6724 -7.5456 -7.5456 -7.4732 -7.4732 -7.3350 -7.3350 -1.4166 -1.4166 -1.4164 -1.4164 -1.4162 -1.4162 -1.4159 -1.4159 -1.3460 -1.3460 -1.3456 -1.3456 -1.3453 -1.3453 -1.3451 -1.3451 -1.3217 -1.3217 -1.3216 -1.3216 -1.3210 -1.3210 -1.3209 -1.3209 0.8052 0.8052 0.8057 0.8057 0.8078 0.8078 0.8080 0.8080 0.8776 0.8776 0.8787 0.8787 0.8802 0.8802 0.8808 0.8808 0.8936 0.8936 0.8949 0.8949 0.8964 0.8964 0.8973 0.8973 0.9167 0.9167 0.9171 0.9171 0.9182 0.9182 0.9192 0.9192 17.3462 17.3462 17.7259 17.7259 20.0118 20.0118 20.4162 20.4162 20.7845 20.7845 21.5920 21.5920 22.3675 22.3675 22.9487 22.9487 23.2796 23.2796 23.4788 23.4788 23.7503 23.7503 24.0730 24.0730 24.2874 24.2874 24.3794 24.3794 24.7286 24.7286 24.7822 24.7822 24.9767 24.9767 25.6132 25.6132 25.6618 25.6618 25.8321 25.8321 26.0552 26.0552 26.5656 26.5656 27.8744 27.8744 27.9466 27.9466 28.0779 28.0779 28.2868 28.2868 28.3409 28.3409 28.8778 28.8778 29.6858 29.6858 29.9460 29.9460 30.1115 30.1115 30.5531 30.5531 30.6343 30.6343 30.9098 30.9098 31.5137 31.5137 31.5859 31.5859 31.8447 31.8447 32.9919 32.9919 34.3876 34.3876 34.4371 34.4371 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7786 0.7786 0.0620 0.0620 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 8346 PWs) bands (ev): -45.8477 -45.8477 -45.8477 -45.8477 -45.8264 -45.8264 -45.8264 -45.8264 -17.3275 -17.3275 -17.3275 -17.3275 -17.2631 -17.2631 -17.2631 -17.2631 -7.7919 -7.7919 -7.7919 -7.7919 -7.5794 -7.5794 -7.5794 -7.5794 -7.4919 -7.4919 -7.4919 -7.4919 -7.4073 -7.4073 -7.4073 -7.4073 -1.4165 -1.4165 -1.4165 -1.4165 -1.4162 -1.4162 -1.4162 -1.4162 -1.3459 -1.3459 -1.3459 -1.3459 -1.3452 -1.3452 -1.3452 -1.3452 -1.3218 -1.3218 -1.3218 -1.3218 -1.3213 -1.3213 -1.3213 -1.3213 0.8056 0.8056 0.8056 0.8056 0.8075 0.8075 0.8075 0.8075 0.8774 0.8774 0.8774 0.8774 0.8798 0.8798 0.8798 0.8798 0.8940 0.8940 0.8940 0.8940 0.8966 0.8966 0.8966 0.8966 0.9174 0.9174 0.9174 0.9174 0.9190 0.9190 0.9190 0.9190 16.2649 16.2649 16.2649 16.2649 19.4377 19.4377 19.4377 19.4377 21.3743 21.3743 21.3743 21.3743 23.2874 23.2874 23.2874 23.2874 23.6739 23.6739 23.6739 23.6739 23.8011 23.8011 23.8011 23.8011 24.6558 24.6558 24.6558 24.6558 25.3482 25.3482 25.3482 25.3482 25.4277 25.4277 25.4277 25.4277 26.2316 26.2316 26.2316 26.2316 26.6756 26.6756 26.6756 26.6756 27.3131 27.3131 27.3131 27.3131 27.8301 27.8301 27.8301 27.8301 28.2328 28.2328 28.2328 28.2328 29.5148 29.5148 29.5148 29.5148 29.9415 29.9415 29.9415 29.9415 30.7608 30.7608 30.7608 30.7608 30.8940 30.8940 30.8940 30.8940 31.4302 31.4302 31.4302 31.4302 32.2541 32.2541 32.2541 32.2541 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9947 0.9947 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2571 ( 8348 PWs) bands (ev): -45.8459 -45.8459 -45.8459 -45.8459 -45.8246 -45.8246 -45.8246 -45.8246 -17.3345 -17.3345 -17.3336 -17.3336 -17.2705 -17.2705 -17.2698 -17.2698 -7.7959 -7.7959 -7.7940 -7.7940 -7.6001 -7.6001 -7.5996 -7.5996 -7.5214 -7.5214 -7.5194 -7.5194 -7.4224 -7.4224 -7.4192 -7.4192 -1.4165 -1.4165 -1.4165 -1.4165 -1.4162 -1.4162 -1.4162 -1.4162 -1.3459 -1.3459 -1.3459 -1.3459 -1.3452 -1.3452 -1.3452 -1.3452 -1.3218 -1.3218 -1.3217 -1.3217 -1.3214 -1.3214 -1.3212 -1.3212 0.8056 0.8056 0.8056 0.8056 0.8075 0.8075 0.8075 0.8075 0.8775 0.8775 0.8776 0.8776 0.8799 0.8799 0.8799 0.8799 0.8940 0.8940 0.8941 0.8941 0.8966 0.8966 0.8967 0.8967 0.9173 0.9173 0.9173 0.9173 0.9188 0.9188 0.9189 0.9189 16.5293 16.5293 16.5353 16.5353 19.6713 19.6713 19.6808 19.6808 21.3317 21.3317 21.3420 21.3420 22.9789 22.9789 22.9917 22.9917 23.6760 23.6760 23.7475 23.7475 23.8780 23.8780 23.8812 23.8812 24.5098 24.5098 24.5251 24.5251 24.9933 24.9933 25.0406 25.0406 25.4424 25.4424 25.4800 25.4800 25.9756 25.9756 25.9908 25.9908 26.5321 26.5321 26.5784 26.5784 27.2510 27.2510 27.3279 27.3279 28.0775 28.0775 28.1357 28.1357 28.3746 28.3746 28.3757 28.3757 29.3057 29.3057 29.3710 29.3710 29.9624 29.9624 30.0063 30.0063 30.4900 30.4900 30.5929 30.5929 31.2930 31.2930 31.2961 31.2961 32.0421 32.0421 32.1424 32.1424 32.9867 32.9867 33.0772 33.0772 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0055 0.0055 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.5141 ( 8348 PWs) bands (ev): -45.8418 -45.8418 -45.8418 -45.8418 -45.8205 -45.8205 -45.8205 -45.8205 -17.3493 -17.3493 -17.3481 -17.3481 -17.2866 -17.2866 -17.2857 -17.2857 -7.8143 -7.8143 -7.8109 -7.8109 -7.6674 -7.6674 -7.6648 -7.6648 -7.5696 -7.5696 -7.5672 -7.5672 -7.4342 -7.4342 -7.4313 -7.4313 -1.4165 -1.4165 -1.4165 -1.4165 -1.4162 -1.4162 -1.4162 -1.4162 -1.3458 -1.3458 -1.3458 -1.3458 -1.3452 -1.3452 -1.3452 -1.3452 -1.3218 -1.3218 -1.3216 -1.3216 -1.3213 -1.3213 -1.3211 -1.3211 0.8057 0.8057 0.8057 0.8057 0.8075 0.8075 0.8075 0.8075 0.8777 0.8777 0.8779 0.8779 0.8801 0.8801 0.8802 0.8802 0.8942 0.8942 0.8943 0.8943 0.8968 0.8968 0.8969 0.8969 0.9171 0.9171 0.9172 0.9172 0.9186 0.9186 0.9187 0.9187 17.1377 17.1377 17.1423 17.1423 19.9225 19.9225 19.9342 19.9342 21.4761 21.4761 21.5190 21.5190 22.5885 22.5885 22.6698 22.6698 23.4017 23.4017 23.4658 23.4658 24.0543 24.0543 24.0664 24.0664 24.3668 24.3668 24.4478 24.4478 24.5931 24.5931 24.6877 24.6877 25.3333 25.3333 25.3893 25.3893 25.7133 25.7133 25.7399 25.7399 26.0201 26.0201 26.0333 26.0333 27.8201 27.8201 27.8502 27.8502 28.2978 28.2978 28.3073 28.3073 28.7272 28.7272 28.7805 28.7805 29.2499 29.2499 29.3477 29.3477 30.0331 30.0331 30.0966 30.0966 30.5583 30.5583 30.6505 30.6505 31.5193 31.5193 31.5630 31.5630 32.6643 32.6643 32.7182 32.7182 34.0211 34.0212 34.0611 34.0611 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6102 0.6102 0.4382 0.4382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.7712 ( 8336 PWs) bands (ev): -45.8386 -45.8386 -45.8386 -45.8386 -45.8173 -45.8173 -45.8173 -45.8173 -17.3609 -17.3609 -17.3603 -17.3603 -17.2993 -17.2993 -17.2989 -17.2989 -7.8408 -7.8408 -7.8389 -7.8389 -7.7294 -7.7294 -7.7280 -7.7280 -7.5923 -7.5923 -7.5916 -7.5916 -7.4318 -7.4318 -7.4308 -7.4308 -1.4165 -1.4165 -1.4164 -1.4164 -1.4161 -1.4161 -1.4161 -1.4161 -1.3458 -1.3458 -1.3458 -1.3458 -1.3452 -1.3452 -1.3452 -1.3452 -1.3216 -1.3216 -1.3215 -1.3215 -1.3211 -1.3211 -1.3210 -1.3210 0.8058 0.8058 0.8058 0.8058 0.8075 0.8075 0.8075 0.8075 0.8780 0.8780 0.8781 0.8781 0.8804 0.8804 0.8804 0.8804 0.8943 0.8943 0.8944 0.8944 0.8969 0.8969 0.8970 0.8970 0.9171 0.9171 0.9171 0.9171 0.9185 0.9185 0.9186 0.9186 17.5878 17.5878 17.5880 17.5880 20.1712 20.1712 20.1899 20.1899 21.0749 21.0749 21.1234 21.1234 22.8435 22.8435 22.8754 22.8754 23.4638 23.4638 23.5377 23.5377 23.8674 23.8674 24.0243 24.0243 24.1897 24.1897 24.2089 24.2089 24.5756 24.5756 24.6357 24.6357 25.3056 25.3056 25.3121 25.3121 25.5304 25.5304 25.5376 25.5376 26.0541 26.0541 26.0555 26.0555 27.9863 27.9863 27.9966 27.9966 28.2326 28.2326 28.2562 28.2562 29.2362 29.2362 29.2739 29.2739 29.5624 29.5624 29.6603 29.6603 30.3618 30.3618 30.4518 30.4518 30.7923 30.7923 30.8320 30.8320 31.6150 31.6150 31.6205 31.6205 32.1255 32.1255 32.1280 32.1280 34.2183 34.2183 34.2294 34.2294 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9948 0.9709 0.9709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 8372 PWs) bands (ev): -45.8433 -45.8433 -45.8433 -45.8433 -45.8308 -45.8308 -45.8308 -45.8308 -17.3134 -17.3134 -17.3134 -17.3134 -17.2770 -17.2770 -17.2770 -17.2770 -7.7294 -7.7294 -7.7294 -7.7294 -7.6297 -7.6297 -7.6297 -7.6297 -7.4824 -7.4824 -7.4824 -7.4824 -7.4323 -7.4323 -7.4323 -7.4323 -1.4165 -1.4165 -1.4165 -1.4165 -1.4163 -1.4163 -1.4163 -1.4163 -1.3457 -1.3457 -1.3457 -1.3457 -1.3453 -1.3453 -1.3453 -1.3453 -1.3216 -1.3216 -1.3216 -1.3216 -1.3215 -1.3215 -1.3215 -1.3215 0.8064 0.8064 0.8064 0.8064 0.8066 0.8066 0.8066 0.8066 0.8773 0.8773 0.8773 0.8773 0.8798 0.8798 0.8798 0.8798 0.8942 0.8942 0.8942 0.8942 0.8965 0.8965 0.8965 0.8965 0.9180 0.9180 0.9180 0.9180 0.9186 0.9186 0.9186 0.9186 16.4512 16.4512 16.4512 16.4512 18.9300 18.9300 18.9300 18.9300 21.6029 21.6029 21.6029 21.6029 23.6029 23.6029 23.6029 23.6029 23.6434 23.6434 23.6434 23.6434 23.8253 23.8253 23.8253 23.8253 24.7813 24.7813 24.7813 24.7813 25.5166 25.5166 25.5166 25.5166 25.5620 25.5620 25.5620 25.5620 25.8657 25.8657 25.8657 25.8657 26.4268 26.4268 26.4268 26.4268 27.3464 27.3464 27.3464 27.3464 27.5489 27.5489 27.5489 27.5489 28.5285 28.5285 28.5285 28.5285 29.1994 29.1994 29.1994 29.1994 29.7557 29.7557 29.7557 29.7557 31.0507 31.0507 31.0507 31.0507 31.1311 31.1311 31.1311 31.1311 31.5730 31.5730 31.5730 31.5730 31.7144 31.7144 31.7144 31.7144 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2571 ( 8348 PWs) bands (ev): -45.8415 -45.8415 -45.8415 -45.8415 -45.8290 -45.8290 -45.8290 -45.8290 -17.3202 -17.3202 -17.3202 -17.3202 -17.2837 -17.2837 -17.2837 -17.2837 -7.7331 -7.7331 -7.7331 -7.7331 -7.6451 -7.6451 -7.6451 -7.6451 -7.5121 -7.5121 -7.5121 -7.5121 -7.4489 -7.4489 -7.4489 -7.4489 -1.4165 -1.4165 -1.4165 -1.4165 -1.4163 -1.4163 -1.4163 -1.4163 -1.3457 -1.3457 -1.3457 -1.3457 -1.3453 -1.3453 -1.3453 -1.3453 -1.3216 -1.3216 -1.3216 -1.3216 -1.3214 -1.3214 -1.3214 -1.3214 0.8064 0.8064 0.8064 0.8064 0.8066 0.8066 0.8066 0.8066 0.8774 0.8774 0.8774 0.8774 0.8798 0.8798 0.8798 0.8798 0.8943 0.8943 0.8943 0.8943 0.8966 0.8966 0.8966 0.8966 0.9179 0.9179 0.9179 0.9179 0.9184 0.9184 0.9184 0.9184 16.6916 16.6916 16.6916 16.6916 19.2334 19.2334 19.2334 19.2334 21.7480 21.7480 21.7480 21.7480 22.6213 22.6213 22.6213 22.6213 23.8485 23.8485 23.8485 23.8485 24.0078 24.0078 24.0078 24.0078 25.0072 25.0072 25.0072 25.0072 25.1107 25.1107 25.1107 25.1107 25.2998 25.2998 25.2998 25.2998 25.8162 25.8162 25.8162 25.8162 26.0927 26.0927 26.0927 26.0927 27.6703 27.6703 27.6703 27.6703 27.9612 27.9612 27.9612 27.9612 28.4307 28.4307 28.4307 28.4307 29.2133 29.2133 29.2133 29.2133 29.9299 29.9299 29.9299 29.9299 30.2004 30.2004 30.2004 30.2004 31.3798 31.3798 31.3798 31.3798 32.4259 32.4259 32.4259 32.4259 33.2553 33.2553 33.2553 33.2553 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.5141 ( 8324 PWs) bands (ev): -45.8375 -45.8375 -45.8375 -45.8375 -45.8249 -45.8249 -45.8249 -45.8249 -17.3356 -17.3356 -17.3356 -17.3356 -17.2989 -17.2989 -17.2989 -17.2989 -7.7562 -7.7562 -7.7562 -7.7562 -7.6979 -7.6979 -7.6979 -7.6979 -7.5620 -7.5620 -7.5620 -7.5620 -7.4669 -7.4669 -7.4669 -7.4669 -1.4164 -1.4164 -1.4164 -1.4164 -1.4163 -1.4163 -1.4163 -1.4163 -1.3457 -1.3457 -1.3457 -1.3457 -1.3453 -1.3453 -1.3453 -1.3453 -1.3215 -1.3215 -1.3215 -1.3215 -1.3213 -1.3213 -1.3213 -1.3213 0.8065 0.8065 0.8065 0.8065 0.8066 0.8066 0.8066 0.8066 0.8777 0.8777 0.8777 0.8777 0.8801 0.8801 0.8801 0.8801 0.8944 0.8944 0.8944 0.8944 0.8968 0.8968 0.8968 0.8968 0.9177 0.9177 0.9177 0.9177 0.9182 0.9182 0.9182 0.9182 17.2292 17.2292 17.2292 17.2292 19.8356 19.8356 19.8356 19.8356 21.5973 21.5973 21.5973 21.5973 22.2249 22.2249 22.2249 22.2249 23.8522 23.8522 23.8522 23.8522 24.1696 24.1696 24.1696 24.1696 24.5406 24.5406 24.5406 24.5406 24.6579 24.6579 24.6579 24.6579 25.3059 25.3059 25.3059 25.3059 25.4251 25.4251 25.4251 25.4251 25.7874 25.7874 25.7874 25.7874 28.1708 28.1708 28.1708 28.1708 28.3626 28.3626 28.3626 28.3626 28.7393 28.7393 28.7393 28.7393 29.4531 29.4531 29.4531 29.4531 29.6162 29.6162 29.6162 29.6162 30.5361 30.5361 30.5361 30.5361 31.4548 31.4548 31.4548 31.4548 33.5982 33.5982 33.5982 33.5982 34.1403 34.1403 34.1403 34.1403 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 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.0132 0.0132 0.0132 0.0132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.7712 ( 8372 PWs) bands (ev): -45.8343 -45.8343 -45.8343 -45.8343 -45.8215 -45.8215 -45.8215 -45.8215 -17.3480 -17.3480 -17.3480 -17.3480 -17.3113 -17.3113 -17.3113 -17.3113 -7.7922 -7.7922 -7.7922 -7.7922 -7.7520 -7.7520 -7.7520 -7.7520 -7.5827 -7.5827 -7.5827 -7.5827 -7.4681 -7.4681 -7.4681 -7.4681 -1.4163 -1.4163 -1.4163 -1.4163 -1.4162 -1.4162 -1.4162 -1.4162 -1.3457 -1.3457 -1.3457 -1.3457 -1.3453 -1.3453 -1.3453 -1.3453 -1.3214 -1.3214 -1.3214 -1.3214 -1.3212 -1.3212 -1.3212 -1.3212 0.8065 0.8065 0.8065 0.8065 0.8067 0.8067 0.8067 0.8067 0.8779 0.8779 0.8779 0.8779 0.8802 0.8802 0.8802 0.8802 0.8945 0.8945 0.8945 0.8945 0.8970 0.8970 0.8970 0.8970 0.9177 0.9177 0.9177 0.9177 0.9181 0.9181 0.9181 0.9181 17.6400 17.6400 17.6400 17.6400 20.1615 20.1615 20.1615 20.1615 21.1280 21.1280 21.1280 21.1280 22.8777 22.8777 22.8777 22.8777 23.4414 23.4414 23.4414 23.4414 24.1172 24.1172 24.1172 24.1172 24.3438 24.3438 24.3438 24.3438 24.6367 24.6367 24.6367 24.6367 25.1453 25.1453 25.1453 25.1453 25.3740 25.3740 25.3740 25.3740 25.6703 25.6703 25.6703 25.6703 28.0326 28.0326 28.0326 28.0326 28.2477 28.2477 28.2477 28.2477 29.4428 29.4428 29.4428 29.4428 29.7651 29.7651 29.7651 29.7651 30.4750 30.4750 30.4750 30.4750 31.0339 31.0339 31.0339 31.0339 31.4815 31.4815 31.4815 31.4815 32.0770 32.0770 32.0770 32.0770 33.9296 33.9296 33.9296 33.9296 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9843 0.9843 0.9843 0.9843 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 28.3039 ev ! total energy = -2323.72347043 Ry Harris-Foulkes estimate = -2323.72347043 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -667.72508801 Ry hartree contribution = 488.81412872 Ry xc contribution = -244.31225710 Ry ewald contribution = -1900.49948653 Ry smearing contrib. (-TS) = -0.00076751 Ry convergence has been achieved in 10 iterations Writing output data file FexBWx2.save init_run : 12.60s CPU 6.96s WALL ( 1 calls) electrons : 308.93s CPU 218.96s WALL ( 1 calls) Called by init_run: wfcinit : 10.82s CPU 5.72s WALL ( 1 calls) potinit : 0.10s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 255.26s CPU 188.79s WALL ( 10 calls) sum_band : 43.19s CPU 22.89s WALL ( 10 calls) v_of_rho : 0.15s CPU 0.09s WALL ( 11 calls) v_h : 0.04s CPU 0.03s WALL ( 11 calls) v_xc : 0.11s CPU 0.05s WALL ( 11 calls) newd : 10.96s CPU 7.63s WALL ( 11 calls) mix_rho : 0.08s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.51s CPU 0.25s WALL ( 504 calls) cegterg : 245.58s CPU 183.84s WALL ( 240 calls) Called by sum_band: sum_band:bec : 2.75s CPU 1.40s WALL ( 240 calls) addusdens : 0.39s CPU 0.26s WALL ( 10 calls) Called by *egterg: h_psi : 168.41s CPU 113.75s WALL ( 1014 calls) s_psi : 9.81s CPU 6.94s WALL ( 1014 calls) g_psi : 0.20s CPU 0.12s WALL ( 750 calls) cdiaghg : 52.61s CPU 48.27s WALL ( 990 calls) cegterg:over : 8.03s CPU 8.00s WALL ( 750 calls) cegterg:upda : 6.99s CPU 5.34s WALL ( 750 calls) cegterg:last : 2.38s CPU 2.40s WALL ( 264 calls) cdiaghg:chol : 2.53s CPU 2.40s WALL ( 990 calls) cdiaghg:inve : 2.00s CPU 1.83s WALL ( 990 calls) cdiaghg:para : 3.88s CPU 3.73s WALL ( 1980 calls) Called by h_psi: h_psi:vloc : 127.58s CPU 85.49s WALL ( 1014 calls) h_psi:vnl : 40.62s CPU 28.09s WALL ( 1014 calls) add_vuspsi : 26.01s CPU 17.74s WALL ( 1014 calls) General routines calbec : 22.18s CPU 14.19s WALL ( 1254 calls) fft : 0.40s CPU 0.23s WALL ( 325 calls) ffts : 0.08s CPU 0.04s WALL ( 84 calls) fftw : 152.49s CPU 97.94s WALL ( 573788 calls) interpolate : 0.12s CPU 0.06s WALL ( 84 calls) Parallel routines fft_scatter : 114.40s CPU 75.42s WALL ( 574197 calls) PWSCF : 5m31.04s CPU 3m58.44s WALL This run was terminated on: 20:23:29 10Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=