Program PWSCF v.5.4.0 starts on 10Apr2017 at 20:41:35 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 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 11 11 3 983 983 151 Max 12 12 4 1003 1003 161 Sum 805 805 235 71463 71463 11203 bravais-lattice index = 14 lattice parameter (alat) = 6.0093 a.u. unit-cell volume = 738.7396 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 6.009329 celldm(2)= 1.000000 celldm(3)= 3.930818 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 3.930818 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.254400 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) W 28.00 183.84000 W ( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 31 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.0848000), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0848000), wk = 0.0246914 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0848000), wk = 0.0246914 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0848000), wk = 0.0246914 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0848000), wk = 0.0246914 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0848000), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0848000), wk = 0.0493827 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0848000), wk = 0.0493827 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0848000), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0848000), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0848000), wk = 0.0493827 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0848000), wk = 0.0164609 k( 25) = ( 0.0000000 0.1283001 -0.0848000), wk = 0.0246914 k( 26) = ( 0.0000000 0.2566001 -0.0848000), wk = 0.0246914 k( 27) = ( 0.0000000 0.3849002 -0.0848000), wk = 0.0246914 k( 28) = ( 0.0000000 0.5132002 -0.0848000), wk = 0.0246914 k( 29) = ( -0.1111111 0.3207501 -0.0848000), wk = 0.0493827 k( 30) = ( -0.1111111 0.4490502 -0.0848000), wk = 0.0493827 k( 31) = ( -0.2222222 0.5132002 -0.0848000), wk = 0.0493827 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0246914 k( 5) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0246914 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0246914 k( 9) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0246914 k( 11) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0493827 k( 15) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0493827 k( 17) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0493827 k( 23) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 k( 25) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0246914 k( 26) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0246914 k( 27) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0246914 k( 28) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0246914 k( 29) = ( -0.1111111 0.3333333 -0.3333333), wk = 0.0493827 k( 30) = ( -0.1111111 0.4444444 -0.3333333), wk = 0.0493827 k( 31) = ( -0.2222222 0.5555556 -0.3333333), wk = 0.0493827 Dense grid: 71463 G-vectors FFT dimensions: ( 36, 36, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 278, 96) NL pseudopotentials 0.55 Mb ( 139, 260) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 1001) G-vector shells 0.00 Mb ( 506) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.63 Mb ( 278, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.76 Mb ( 260, 2, 96) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 79.86164, renormalised to 80.00000 Starting wfc are 32 randomized atomic wfcs + 64 random wfc total cpu time spent up to now is 8.0 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.72E-04, avg # of iterations = 1.4 total cpu time spent up to now is 60.7 secs total energy = -1171.83976686 Ry Harris-Foulkes estimate = -1172.05047134 Ry estimated scf accuracy < 0.29346758 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-04, avg # of iterations = 3.1 total cpu time spent up to now is 84.3 secs total energy = -1171.72190434 Ry Harris-Foulkes estimate = -1172.17709740 Ry estimated scf accuracy < 1.27729388 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-04, avg # of iterations = 3.0 total cpu time spent up to now is 104.1 secs total energy = -1171.95844225 Ry Harris-Foulkes estimate = -1171.99715540 Ry estimated scf accuracy < 0.12029701 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-04, avg # of iterations = 2.0 total cpu time spent up to now is 121.7 secs total energy = -1171.97584049 Ry Harris-Foulkes estimate = -1171.97629961 Ry estimated scf accuracy < 0.00146034 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-06, avg # of iterations = 3.2 total cpu time spent up to now is 143.0 secs total energy = -1171.97615717 Ry Harris-Foulkes estimate = -1171.97618945 Ry estimated scf accuracy < 0.00006698 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-08, avg # of iterations = 3.0 total cpu time spent up to now is 163.6 secs total energy = -1171.97612726 Ry Harris-Foulkes estimate = -1171.97623283 Ry estimated scf accuracy < 0.00056945 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-08, avg # of iterations = 3.0 total cpu time spent up to now is 183.3 secs total energy = -1171.97617998 Ry Harris-Foulkes estimate = -1171.97618060 Ry estimated scf accuracy < 0.00000341 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-09, avg # of iterations = 2.0 total cpu time spent up to now is 198.9 secs total energy = -1171.97618046 Ry Harris-Foulkes estimate = -1171.97618046 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.71E-11, avg # of iterations = 2.8 total cpu time spent up to now is 219.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9001 PWs) bands (ev): -59.4331 -59.4331 -59.4331 -59.4331 -30.8272 -30.8272 -30.8272 -30.8272 -21.1125 -21.1125 -21.1124 -21.1124 -20.9634 -20.9634 -20.9634 -20.9634 -14.9474 -14.9474 -14.9474 -14.9474 -14.9341 -14.9341 -14.9341 -14.9341 -14.8749 -14.8749 -14.8749 -14.8749 -12.7189 -12.7189 -12.7189 -12.7189 -12.7079 -12.7079 -12.7079 -12.7079 -12.6685 -12.6685 -12.6685 -12.6685 -12.6355 -12.6355 -12.6355 -12.6355 -0.5238 -0.5238 -0.3392 -0.3392 1.0453 1.0453 1.4002 1.4002 7.5291 7.5291 8.4412 8.4412 11.3195 11.3195 11.3284 11.3284 11.3384 11.3384 11.6068 11.6068 11.6136 11.6136 12.5817 12.5817 12.6383 12.6383 12.8041 12.8041 12.8483 12.8483 13.4223 13.4223 13.9556 13.9556 15.0288 15.0288 17.1612 17.1612 17.1681 17.1681 17.1792 17.1792 17.2494 17.2494 17.4322 17.4322 17.4693 17.4693 17.5434 17.5434 17.5853 17.5853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.0848 ( 8977 PWs) bands (ev): -59.4331 -59.4331 -59.4331 -59.4331 -30.8272 -30.8272 -30.8272 -30.8272 -21.1125 -21.1125 -21.1124 -21.1124 -20.9634 -20.9634 -20.9634 -20.9634 -14.9474 -14.9474 -14.9474 -14.9474 -14.9341 -14.9341 -14.9341 -14.9341 -14.8749 -14.8749 -14.8749 -14.8749 -12.7189 -12.7189 -12.7189 -12.7189 -12.7079 -12.7079 -12.7079 -12.7079 -12.6685 -12.6685 -12.6685 -12.6685 -12.6355 -12.6355 -12.6355 -12.6355 -0.4834 -0.4834 -0.3921 -0.3921 1.1387 1.1387 1.3152 1.3152 7.7202 7.7202 8.1643 8.1643 11.3308 11.3308 11.3358 11.3358 11.5762 11.5762 11.6021 11.6021 11.7900 11.7900 12.5499 12.5499 12.6306 12.6306 12.7340 12.7340 12.8151 12.8151 12.8372 12.8372 14.4786 14.4786 14.8964 14.8964 17.1638 17.1638 17.1721 17.1721 17.1888 17.1888 17.2294 17.2294 17.4730 17.4730 17.4872 17.4872 17.5241 17.5241 17.5489 17.5489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.1283-0.0000 ( 8981 PWs) bands (ev): -59.4311 -59.4311 -59.4311 -59.4311 -30.8347 -30.8347 -30.8347 -30.8347 -21.1176 -21.1176 -21.1175 -21.1175 -20.9946 -20.9946 -20.9946 -20.9946 -14.9474 -14.9474 -14.9474 -14.9474 -14.9341 -14.9341 -14.9341 -14.9341 -14.8750 -14.8750 -14.8750 -14.8750 -12.7183 -12.7183 -12.7183 -12.7183 -12.7084 -12.7084 -12.7084 -12.7084 -12.6688 -12.6688 -12.6688 -12.6688 -12.6353 -12.6353 -12.6353 -12.6353 -0.3220 -0.3220 -0.1380 -0.1380 1.1287 1.1287 1.4644 1.4644 7.7682 7.7682 8.6769 8.6769 10.9318 10.9318 10.9495 10.9495 11.0189 11.0189 11.6692 11.6692 11.6937 11.6937 12.0023 12.0023 12.4063 12.4063 12.4292 12.4292 12.7818 12.7818 13.6070 13.6070 13.9414 13.9414 14.6450 14.6450 16.8711 16.8711 17.0182 17.0182 17.1650 17.1650 17.2452 17.2452 17.3266 17.3266 17.3791 17.3791 17.6528 17.6528 17.7077 17.7077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.1283 0.0848 ( 8953 PWs) bands (ev): -59.4311 -59.4311 -59.4311 -59.4311 -30.8347 -30.8347 -30.8347 -30.8347 -21.1175 -21.1175 -21.1175 -21.1175 -20.9946 -20.9946 -20.9946 -20.9946 -14.9474 -14.9474 -14.9474 -14.9474 -14.9341 -14.9341 -14.9341 -14.9341 -14.8750 -14.8750 -14.8750 -14.8750 -12.7183 -12.7183 -12.7183 -12.7183 -12.7084 -12.7084 -12.7084 -12.7084 -12.6688 -12.6688 -12.6688 -12.6688 -12.6353 -12.6353 -12.6353 -12.6353 -0.2820 -0.2820 -0.1911 -0.1911 1.2181 1.2181 1.3848 1.3848 7.9536 7.9536 8.3930 8.3930 10.9388 10.9388 10.9499 10.9499 11.3545 11.3545 11.6692 11.6692 11.6913 11.6913 11.8606 11.8606 12.4111 12.4111 12.4223 12.4223 12.8373 12.8373 13.1392 13.1392 14.3201 14.3201 14.5755 14.5755 16.9179 16.9179 16.9895 16.9895 17.2089 17.2089 17.2530 17.2530 17.3051 17.3051 17.3388 17.3388 17.6720 17.6720 17.6982 17.6982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2566-0.0000 ( 8935 PWs) bands (ev): -59.4260 -59.4260 -59.4260 -59.4260 -30.8538 -30.8538 -30.8538 -30.8538 -21.1491 -21.1491 -21.1490 -21.1490 -21.0534 -21.0534 -21.0534 -21.0534 -14.9475 -14.9475 -14.9475 -14.9475 -14.9340 -14.9340 -14.9340 -14.9340 -14.8751 -14.8751 -14.8751 -14.8751 -12.7168 -12.7168 -12.7168 -12.7168 -12.7096 -12.7096 -12.7096 -12.7096 -12.6696 -12.6696 -12.6696 -12.6696 -12.6349 -12.6349 -12.6349 -12.6349 0.2301 0.2301 0.4072 0.4072 1.3567 1.3567 1.6363 1.6363 8.3434 8.3434 9.1612 9.1612 9.9489 9.9489 10.0794 10.0794 10.3542 10.3542 10.9588 10.9588 11.7601 11.7601 11.8186 11.8186 12.1417 12.1417 12.1999 12.1999 12.5316 12.5316 13.2654 13.2654 13.6429 13.6429 13.7559 13.7559 16.3542 16.3542 16.8655 16.8655 16.9849 16.9849 17.2013 17.2013 17.4328 17.4328 17.7380 17.7380 18.2722 18.2722 18.4384 18.4384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2566 0.0848 ( 8944 PWs) bands (ev): -59.4260 -59.4260 -59.4260 -59.4260 -30.8538 -30.8538 -30.8538 -30.8538 -21.1491 -21.1491 -21.1490 -21.1490 -21.0534 -21.0534 -21.0534 -21.0534 -14.9475 -14.9475 -14.9475 -14.9475 -14.9340 -14.9340 -14.9340 -14.9340 -14.8751 -14.8751 -14.8751 -14.8751 -12.7168 -12.7168 -12.7168 -12.7168 -12.7096 -12.7096 -12.7096 -12.7096 -12.6696 -12.6696 -12.6696 -12.6696 -12.6349 -12.6349 -12.6349 -12.6349 0.2679 0.2679 0.3551 0.3551 1.4337 1.4337 1.5722 1.5722 8.5012 8.5012 8.8897 8.8897 9.9667 9.9667 10.0161 10.0161 10.6265 10.6265 10.8898 10.8898 11.7735 11.7735 11.8025 11.8025 12.1595 12.1595 12.1884 12.1884 12.6441 12.6441 12.9876 12.9876 13.7212 13.7212 13.7569 13.7569 16.5264 16.5264 16.8056 16.8056 16.9716 16.9716 17.0866 17.0866 17.5457 17.5457 17.6831 17.6831 18.3183 18.3183 18.4010 18.4010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 8935 PWs) bands (ev): -59.4202 -59.4202 -59.4202 -59.4202 -30.8756 -30.8756 -30.8756 -30.8756 -21.2259 -21.2259 -21.2259 -21.2259 -21.0766 -21.0766 -21.0766 -21.0766 -14.9476 -14.9476 -14.9476 -14.9476 -14.9338 -14.9338 -14.9338 -14.9338 -14.8753 -14.8753 -14.8753 -14.8753 -12.7154 -12.7154 -12.7154 -12.7154 -12.7107 -12.7107 -12.7107 -12.7107 -12.6704 -12.6704 -12.6704 -12.6704 -12.6344 -12.6344 -12.6344 -12.6344 0.9641 0.9641 1.1146 1.1146 1.6553 1.6553 1.8485 1.8485 8.3926 8.3926 8.6826 8.6826 9.5158 9.5158 9.6205 9.6205 9.9809 9.9809 10.1619 10.1619 11.2228 11.2228 11.2897 11.2897 12.1764 12.1764 12.6093 12.6093 12.6883 12.6883 12.8131 12.8131 13.0966 13.0966 13.3187 13.3187 16.6075 16.6075 16.8802 16.8802 17.0063 17.0063 17.3871 17.3871 17.8601 17.8601 18.4904 18.4904 18.7389 18.7389 19.0417 19.0417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0848 ( 8927 PWs) bands (ev): -59.4202 -59.4202 -59.4202 -59.4202 -30.8756 -30.8756 -30.8756 -30.8756 -21.2259 -21.2259 -21.2259 -21.2259 -21.0766 -21.0766 -21.0766 -21.0766 -14.9476 -14.9476 -14.9476 -14.9476 -14.9338 -14.9338 -14.9338 -14.9338 -14.8753 -14.8753 -14.8753 -14.8753 -12.7154 -12.7154 -12.7154 -12.7154 -12.7107 -12.7107 -12.7107 -12.7107 -12.6704 -12.6704 -12.6704 -12.6704 -12.6344 -12.6344 -12.6344 -12.6344 0.9952 0.9952 1.0687 1.0687 1.7118 1.7118 1.8066 1.8066 8.4591 8.4591 8.6038 8.6038 9.5190 9.5190 9.5807 9.5807 10.0538 10.0538 10.1473 10.1473 11.2386 11.2386 11.2719 11.2719 12.2717 12.2717 12.5008 12.5008 12.6903 12.6903 12.7463 12.7463 13.1877 13.1877 13.2845 13.2845 16.7150 16.7150 16.8568 16.8568 17.0346 17.0346 17.2222 17.2222 18.0525 18.0525 18.3500 18.3500 18.8149 18.8149 18.9673 18.9673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.5132-0.0000 ( 8884 PWs) bands (ev): -59.4164 -59.4164 -59.4164 -59.4164 -30.8899 -30.8899 -30.8899 -30.8899 -21.2852 -21.2852 -21.2852 -21.2852 -21.0811 -21.0811 -21.0811 -21.0811 -14.9477 -14.9477 -14.9477 -14.9477 -14.9337 -14.9337 -14.9337 -14.9337 -14.8754 -14.8754 -14.8754 -14.8754 -12.7149 -12.7149 -12.7149 -12.7149 -12.7110 -12.7110 -12.7110 -12.7110 -12.6709 -12.6709 -12.6709 -12.6709 -12.6341 -12.6341 -12.6341 -12.6341 1.5538 1.5538 1.6517 1.6517 1.8889 1.8889 1.9871 1.9871 7.8274 7.8274 8.0586 8.0586 9.1375 9.1375 9.3349 9.3349 9.6217 9.6217 10.2098 10.2098 10.9265 10.9265 10.9980 10.9980 12.1096 12.1096 12.3481 12.3481 12.9267 12.9267 13.0053 13.0053 13.3230 13.3230 13.4956 13.4956 17.0537 17.0537 17.0825 17.0825 17.4827 17.4827 17.6688 17.6688 18.1973 18.1973 18.8761 18.8761 18.9271 18.9271 19.3251 19.3252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.5132 0.0848 ( 8899 PWs) bands (ev): -59.4164 -59.4164 -59.4164 -59.4164 -30.8899 -30.8899 -30.8899 -30.8899 -21.2852 -21.2852 -21.2852 -21.2852 -21.0811 -21.0811 -21.0811 -21.0811 -14.9477 -14.9477 -14.9477 -14.9477 -14.9337 -14.9337 -14.9337 -14.9337 -14.8754 -14.8754 -14.8754 -14.8754 -12.7149 -12.7149 -12.7149 -12.7149 -12.7110 -12.7110 -12.7110 -12.7110 -12.6709 -12.6709 -12.6709 -12.6709 -12.6341 -12.6341 -12.6341 -12.6341 1.5736 1.5736 1.6210 1.6210 1.9197 1.9197 1.9672 1.9672 7.8808 7.8808 7.9962 7.9962 9.1530 9.1530 9.2268 9.2268 9.8350 9.8350 10.1040 10.1040 10.9432 10.9432 10.9789 10.9789 12.1526 12.1526 12.2682 12.2682 12.9537 12.9537 12.9998 12.9998 13.3691 13.3691 13.4567 13.4567 17.0631 17.0631 17.0780 17.0780 17.5325 17.5325 17.6241 17.6241 18.3249 18.3249 18.6432 18.6432 19.0220 19.0220 19.2209 19.2209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1111 0.1925-0.0000 ( 8941 PWs) bands (ev): -59.4276 -59.4276 -59.4276 -59.4276 -30.8485 -30.8485 -30.8475 -30.8475 -21.1344 -21.1344 -21.1333 -21.1333 -21.0442 -21.0442 -21.0391 -21.0391 -14.9476 -14.9476 -14.9475 -14.9475 -14.9341 -14.9341 -14.9339 -14.9339 -14.8751 -14.8751 -14.8751 -14.8751 -12.7174 -12.7174 -12.7171 -12.7171 -12.7094 -12.7094 -12.7092 -12.7092 -12.6694 -12.6694 -12.6693 -12.6693 -12.6350 -12.6350 -12.6350 -12.6350 0.0554 0.0554 0.2363 0.2363 1.2852 1.2852 1.5833 1.5833 8.1916 8.1916 9.0797 9.0797 10.2345 10.2345 10.2865 10.2865 10.6119 10.6119 11.3737 11.3737 11.6227 11.6227 11.7590 11.7590 11.9164 11.9164 12.0413 12.0413 12.8982 12.8982 13.5372 13.5372 13.7966 13.7966 14.0265 14.0265 16.3551 16.3551 16.8512 16.8512 16.9578 16.9578 17.0448 17.0448 17.4040 17.4040 17.4218 17.4218 18.1759 18.1759 18.4184 18.4184 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1111 0.1925 0.0848 ( 8964 PWs) bands (ev): -59.4276 -59.4276 -59.4276 -59.4276 -30.8485 -30.8485 -30.8475 -30.8475 -21.1344 -21.1344 -21.1333 -21.1333 -21.0442 -21.0442 -21.0391 -21.0391 -14.9476 -14.9476 -14.9475 -14.9475 -14.9341 -14.9341 -14.9339 -14.9339 -14.8751 -14.8751 -14.8751 -14.8751 -12.7174 -12.7174 -12.7171 -12.7171 -12.7094 -12.7094 -12.7092 -12.7092 -12.6694 -12.6694 -12.6693 -12.6693 -12.6350 -12.6350 -12.6350 -12.6350 0.0937 0.0937 0.1841 0.1841 1.3664 1.3664 1.5142 1.5142 8.3629 8.3629 8.7846 8.7846 10.2343 10.2343 10.2818 10.2818 10.9132 10.9132 11.2759 11.2759 11.6380 11.6380 11.7228 11.7228 11.9126 11.9126 12.0421 12.0421 12.9705 12.9705 13.2467 13.2467 13.9273 13.9273 14.0265 14.0265 16.4864 16.4864 16.7743 16.7743 16.9733 16.9733 17.0455 17.0455 17.3686 17.3686 17.4286 17.4286 18.2001 18.2001 18.4002 18.4002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1111 0.3208-0.0000 ( 8946 PWs) bands (ev): -59.4221 -59.4221 -59.4221 -59.4221 -30.8698 -30.8698 -30.8670 -30.8670 -21.1920 -21.1920 -21.1866 -21.1866 -21.0835 -21.0835 -21.0789 -21.0789 -14.9477 -14.9477 -14.9475 -14.9475 -14.9341 -14.9341 -14.9336 -14.9336 -14.8753 -14.8753 -14.8752 -14.8752 -12.7162 -12.7162 -12.7154 -12.7154 -12.7107 -12.7107 -12.7102 -12.7102 -12.6702 -12.6702 -12.6700 -12.6700 -12.6346 -12.6346 -12.6346 -12.6346 0.7022 0.7022 0.8725 0.8725 1.5539 1.5539 1.7815 1.7815 8.6404 8.6404 9.1140 9.1140 9.5935 9.5935 9.9496 9.9496 10.0593 10.0593 10.3460 10.3460 10.8829 10.8829 11.2174 11.2174 12.0328 12.0328 12.2832 12.2832 12.7617 12.7617 13.0757 13.0757 13.3523 13.3523 13.5731 13.5731 16.1136 16.1136 16.8225 16.8225 17.0293 17.0293 17.2317 17.2317 17.5729 17.5729 17.8898 17.8898 18.7730 18.7730 19.1770 19.1770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1111 0.3208 0.0848 ( 8942 PWs) bands (ev): -59.4221 -59.4221 -59.4221 -59.4221 -30.8698 -30.8698 -30.8670 -30.8670 -21.1920 -21.1920 -21.1866 -21.1866 -21.0835 -21.0835 -21.0789 -21.0789 -14.9477 -14.9477 -14.9475 -14.9475 -14.9341 -14.9341 -14.9336 -14.9336 -14.8753 -14.8753 -14.8752 -14.8752 -12.7162 -12.7162 -12.7154 -12.7154 -12.7107 -12.7107 -12.7102 -12.7102 -12.6702 -12.6702 -12.6700 -12.6700 -12.6346 -12.6346 -12.6346 -12.6346 0.7334 0.7334 0.8263 0.8263 1.6188 1.6188 1.7311 1.7311 8.7472 8.7472 8.9932 8.9932 9.6096 9.6096 9.7236 9.7236 10.2798 10.2798 10.3516 10.3516 10.9785 10.9785 11.1565 11.1565 12.0326 12.0326 12.2794 12.2794 12.8029 12.8029 12.9595 12.9595 13.3605 13.3605 13.5754 13.5754 16.2601 16.2601 16.6767 16.6767 17.0707 17.0707 17.1931 17.1931 17.6625 17.6625 17.8250 17.8250 18.8618 18.8618 19.0889 19.0889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1111 0.4491-0.0000 ( 8911 PWs) bands (ev): -59.4173 -59.4173 -59.4173 -59.4173 -30.8886 -30.8886 -30.8844 -30.8844 -21.2654 -21.2654 -21.2515 -21.2515 -21.0944 -21.0944 -21.0933 -21.0933 -14.9479 -14.9479 -14.9476 -14.9476 -14.9341 -14.9341 -14.9334 -14.9334 -14.8754 -14.8754 -14.8753 -14.8753 -12.7155 -12.7155 -12.7144 -12.7144 -12.7113 -12.7113 -12.7107 -12.7107 -12.6709 -12.6709 -12.6707 -12.6707 -12.6342 -12.6342 -12.6341 -12.6341 1.3787 1.3787 1.5260 1.5260 1.8340 1.8340 1.9693 1.9693 8.2208 8.2208 8.4384 8.4384 9.3062 9.3062 9.4134 9.4134 9.7029 9.7029 10.2682 10.2682 10.7322 10.7322 11.0071 11.0071 11.9420 11.9420 12.2490 12.2490 12.3649 12.3649 12.5874 12.5874 13.3931 13.3931 13.7020 13.7020 16.5744 16.5744 17.0825 17.0825 17.4428 17.4428 17.5685 17.5685 17.8820 17.8820 18.5282 18.5282 18.8376 18.8376 19.4673 19.4673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1111 0.4491 0.0848 ( 8907 PWs) bands (ev): -59.4173 -59.4173 -59.4173 -59.4173 -30.8886 -30.8886 -30.8844 -30.8844 -21.2654 -21.2654 -21.2515 -21.2515 -21.0944 -21.0944 -21.0933 -21.0933 -14.9479 -14.9479 -14.9476 -14.9476 -14.9341 -14.9341 -14.9334 -14.9334 -14.8754 -14.8754 -14.8753 -14.8753 -12.7155 -12.7155 -12.7144 -12.7144 -12.7113 -12.7113 -12.7107 -12.7107 -12.6709 -12.6709 -12.6707 -12.6707 -12.6342 -12.6342 -12.6341 -12.6341 1.3944 1.3944 1.4966 1.4966 1.8755 1.8755 1.9415 1.9415 8.2718 8.2718 8.3813 8.3813 9.3061 9.3061 9.3493 9.3493 9.8619 9.8619 10.1189 10.1189 10.8501 10.8501 10.9772 10.9772 11.9469 11.9469 12.2079 12.2079 12.4153 12.4153 12.5211 12.5211 13.4108 13.4108 13.7002 13.7002 16.6802 16.6802 16.9566 16.9566 17.4395 17.4395 17.5044 17.5044 18.0964 18.0964 18.3991 18.3991 18.9618 18.9618 19.2656 19.2656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1111 0.5774-0.0000 ( 8896 PWs) bands (ev): -59.4154 -59.4154 -59.4154 -59.4154 -30.8960 -30.8960 -30.8912 -30.8912 -21.2958 -21.2958 -21.2788 -21.2788 -21.0968 -21.0968 -21.0968 -21.0968 -14.9479 -14.9479 -14.9476 -14.9476 -14.9341 -14.9341 -14.9333 -14.9333 -14.8754 -14.8754 -14.8754 -14.8754 -12.7155 -12.7155 -12.7142 -12.7142 -12.7114 -12.7114 -12.7106 -12.7106 -12.6712 -12.6712 -12.6709 -12.6709 -12.6341 -12.6341 -12.6340 -12.6340 1.6926 1.6926 1.8228 1.8228 1.9666 1.9666 2.0366 2.0366 7.9183 7.9183 8.1479 8.1479 9.0015 9.0015 9.0666 9.0666 9.6863 9.6863 10.2278 10.2278 10.7906 10.7906 10.9394 10.9394 11.9862 11.9862 12.1194 12.1194 12.3463 12.3463 12.4145 12.4145 13.5674 13.5674 13.9518 13.9518 16.9518 16.9518 17.2134 17.2134 17.4684 17.4684 17.9792 17.9792 18.2864 18.2864 18.5176 18.5176 18.9879 18.9879 19.3025 19.3025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1111 0.5774 0.0848 ( 8892 PWs) bands (ev): -59.4154 -59.4154 -59.4154 -59.4154 -30.8960 -30.8960 -30.8912 -30.8912 -21.2958 -21.2958 -21.2788 -21.2788 -21.0968 -21.0968 -21.0968 -21.0968 -14.9479 -14.9479 -14.9476 -14.9476 -14.9341 -14.9341 -14.9333 -14.9333 -14.8754 -14.8754 -14.8754 -14.8754 -12.7155 -12.7155 -12.7142 -12.7142 -12.7114 -12.7114 -12.7106 -12.7106 -12.6712 -12.6712 -12.6709 -12.6709 -12.6341 -12.6341 -12.6340 -12.6340 1.6983 1.6983 1.8083 1.8083 1.9890 1.9890 2.0231 2.0231 7.9668 7.9668 8.0921 8.0921 9.0002 9.0002 9.0373 9.0373 9.8208 9.8208 10.0830 10.0830 10.8666 10.8666 10.9365 10.9365 11.9909 11.9909 12.1585 12.1585 12.3179 12.3179 12.3497 12.3497 13.5990 13.5990 13.9375 13.9375 16.9600 16.9600 17.1963 17.1963 17.4892 17.4892 17.9472 17.9472 18.4328 18.4328 18.5990 18.5990 18.8606 18.8606 19.0489 19.0489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2222 0.3849-0.0000 ( 8941 PWs) bands (ev): -59.4177 -59.4177 -59.4177 -59.4177 -30.8880 -30.8880 -30.8821 -30.8821 -21.2480 -21.2480 -21.2267 -21.2267 -21.1100 -21.1100 -21.1097 -21.1097 -14.9479 -14.9479 -14.9475 -14.9475 -14.9343 -14.9343 -14.9333 -14.9333 -14.8754 -14.8754 -14.8753 -14.8753 -12.7158 -12.7158 -12.7142 -12.7142 -12.7115 -12.7115 -12.7105 -12.7105 -12.6710 -12.6710 -12.6706 -12.6706 -12.6343 -12.6343 -12.6342 -12.6342 1.3040 1.3040 1.4776 1.4776 1.8161 1.8161 1.9677 1.9677 8.5866 8.5866 8.7487 8.7487 9.3902 9.3902 9.5006 9.5006 9.9092 9.9092 10.2298 10.2298 10.3968 10.3968 10.9702 10.9702 11.3463 11.3463 11.5746 11.5746 12.6244 12.6244 12.7331 12.7331 13.4480 13.4480 13.7333 13.7333 16.2522 16.2522 17.1075 17.1075 17.3870 17.3870 17.5221 17.5221 17.5310 17.5310 18.1558 18.1558 19.1231 19.1231 19.7571 19.7571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2222 0.3849 0.0848 ( 8922 PWs) bands (ev): -59.4177 -59.4177 -59.4177 -59.4177 -30.8880 -30.8880 -30.8821 -30.8821 -21.2480 -21.2480 -21.2267 -21.2267 -21.1100 -21.1100 -21.1097 -21.1097 -14.9479 -14.9479 -14.9475 -14.9475 -14.9343 -14.9343 -14.9333 -14.9333 -14.8754 -14.8754 -14.8753 -14.8753 -12.7158 -12.7158 -12.7142 -12.7142 -12.7115 -12.7115 -12.7105 -12.7105 -12.6710 -12.6710 -12.6706 -12.6706 -12.6343 -12.6343 -12.6342 -12.6342 1.3182 1.3182 1.4488 1.4488 1.8620 1.8620 1.9363 1.9363 8.6290 8.6290 8.7168 8.7168 9.4082 9.4082 9.4640 9.4640 9.9246 9.9246 10.0283 10.0283 10.6878 10.6878 10.9263 10.9263 11.3415 11.3415 11.5574 11.5574 12.6197 12.6197 12.6791 12.6791 13.4542 13.4542 13.7362 13.7362 16.4007 16.4007 16.8324 16.8324 17.4553 17.4553 17.4924 17.4924 17.7415 17.7415 18.0343 18.0343 19.2642 19.2642 19.5767 19.5767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2222 0.5132-0.0000 ( 8905 PWs) bands (ev): -59.4148 -59.4148 -59.4148 -59.4148 -30.8998 -30.8998 -30.8920 -30.8920 -21.2868 -21.2868 -21.2521 -21.2521 -21.1308 -21.1308 -21.1240 -21.1240 -14.9481 -14.9481 -14.9476 -14.9476 -14.9344 -14.9344 -14.9330 -14.9330 -14.8755 -14.8755 -14.8754 -14.8754 -12.7160 -12.7160 -12.7138 -12.7138 -12.7116 -12.7116 -12.7104 -12.7104 -12.6715 -12.6715 -12.6709 -12.6709 -12.6341 -12.6341 -12.6339 -12.6339 1.7497 1.7497 1.9384 1.9384 2.0243 2.0243 2.0934 2.0934 8.4495 8.4495 8.6094 8.6094 8.7751 8.7751 8.8774 8.8774 9.9322 9.9322 10.2595 10.2595 10.6107 10.6107 10.7762 10.7762 11.0937 11.0937 11.1625 11.1625 12.1149 12.1149 12.4151 12.4151 13.7811 13.7811 14.1588 14.1588 16.5686 16.5686 16.7712 16.7712 17.4458 17.4458 17.6912 17.6912 18.2269 18.2269 18.4378 18.4378 19.2713 19.2713 19.9287 19.9287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2222 0.5132 0.0848 ( 8903 PWs) bands (ev): -59.4148 -59.4148 -59.4148 -59.4148 -30.8998 -30.8998 -30.8920 -30.8920 -21.2868 -21.2868 -21.2521 -21.2521 -21.1308 -21.1308 -21.1240 -21.1240 -14.9481 -14.9481 -14.9476 -14.9476 -14.9344 -14.9344 -14.9330 -14.9330 -14.8755 -14.8755 -14.8754 -14.8754 -12.7160 -12.7160 -12.7138 -12.7138 -12.7116 -12.7116 -12.7104 -12.7104 -12.6715 -12.6715 -12.6709 -12.6709 -12.6341 -12.6341 -12.6339 -12.6339 1.7517 1.7517 1.9264 1.9264 2.0471 2.0471 2.0806 2.0806 8.4812 8.4812 8.5779 8.5779 8.7963 8.7963 8.8565 8.8565 9.9673 9.9673 10.1175 10.1175 10.6479 10.6479 10.8473 10.8473 11.1162 11.1162 11.2069 11.2069 12.1385 12.1385 12.2998 12.2998 13.7990 13.7990 14.1463 14.1463 16.6014 16.6014 16.7444 16.7444 17.5382 17.5382 17.7265 17.7265 18.1685 18.1685 18.3291 18.3291 19.3711 19.3711 19.7176 19.7176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 8904 PWs) bands (ev): -59.4138 -59.4138 -59.4138 -59.4138 -30.9043 -30.9043 -30.8949 -30.8949 -21.2919 -21.2919 -21.2423 -21.2423 -21.1559 -21.1559 -21.1392 -21.1392 -14.9482 -14.9482 -14.9476 -14.9476 -14.9345 -14.9345 -14.9329 -14.9329 -14.8755 -14.8755 -14.8754 -14.8754 -12.7162 -12.7162 -12.7136 -12.7136 -12.7116 -12.7116 -12.7101 -12.7101 -12.6717 -12.6717 -12.6710 -12.6710 -12.6340 -12.6340 -12.6339 -12.6339 1.8992 1.8992 2.1144 2.1144 2.1213 2.1213 2.1351 2.1351 8.4945 8.4945 8.6371 8.6371 8.9444 8.9444 8.9853 8.9853 9.6161 9.6161 10.0101 10.0101 10.3789 10.3789 10.4881 10.4881 10.9730 10.9730 11.0229 11.0229 12.0557 12.0557 12.1266 12.1266 14.1285 14.1285 14.5894 14.5894 16.1421 16.1421 16.1772 16.1772 17.2047 17.2047 18.0319 18.0319 18.3924 18.3924 18.5825 18.5825 19.7779 19.7779 20.0459 20.0459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0848 ( 8907 PWs) bands (ev): -59.4138 -59.4138 -59.4138 -59.4138 -30.9043 -30.9043 -30.8949 -30.8949 -21.2919 -21.2919 -21.2423 -21.2423 -21.1559 -21.1559 -21.1392 -21.1392 -14.9482 -14.9482 -14.9476 -14.9476 -14.9345 -14.9345 -14.9329 -14.9329 -14.8755 -14.8755 -14.8754 -14.8754 -12.7162 -12.7162 -12.7136 -12.7136 -12.7116 -12.7116 -12.7101 -12.7101 -12.6717 -12.6717 -12.6710 -12.6710 -12.6340 -12.6340 -12.6339 -12.6339 1.8993 1.8993 2.1145 2.1145 2.1212 2.1212 2.1350 2.1350 8.5205 8.5205 8.6035 8.6035 8.9562 8.9562 8.9951 8.9951 9.6390 9.6390 9.9939 9.9939 10.2695 10.2695 10.3770 10.3770 11.1543 11.1543 11.2089 11.2089 11.9646 11.9646 12.0336 12.0336 14.1357 14.1357 14.5700 14.5700 16.1457 16.1457 16.1769 16.1769 17.4164 17.4164 17.8764 17.8764 18.2667 18.2667 18.6402 18.6402 19.6932 19.6932 19.9429 19.9429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.1283-0.0848 ( 8953 PWs) bands (ev): -59.4311 -59.4311 -59.4311 -59.4311 -30.8347 -30.8347 -30.8347 -30.8347 -21.1175 -21.1175 -21.1175 -21.1175 -20.9946 -20.9946 -20.9946 -20.9946 -14.9474 -14.9474 -14.9474 -14.9474 -14.9341 -14.9341 -14.9341 -14.9341 -14.8750 -14.8750 -14.8750 -14.8750 -12.7183 -12.7183 -12.7183 -12.7183 -12.7084 -12.7084 -12.7084 -12.7084 -12.6688 -12.6688 -12.6688 -12.6688 -12.6353 -12.6353 -12.6353 -12.6353 -0.2820 -0.2820 -0.1911 -0.1911 1.2181 1.2181 1.3848 1.3848 7.9536 7.9536 8.3930 8.3930 10.9388 10.9388 10.9499 10.9499 11.3545 11.3545 11.6692 11.6692 11.6913 11.6913 11.8606 11.8606 12.4111 12.4111 12.4223 12.4223 12.8373 12.8373 13.1392 13.1392 14.3201 14.3201 14.5755 14.5755 16.9179 16.9179 16.9895 16.9895 17.2089 17.2089 17.2530 17.2530 17.3052 17.3052 17.3388 17.3388 17.6720 17.6720 17.6982 17.6982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2566-0.0848 ( 8944 PWs) bands (ev): -59.4260 -59.4260 -59.4260 -59.4260 -30.8538 -30.8538 -30.8538 -30.8538 -21.1491 -21.1491 -21.1490 -21.1490 -21.0534 -21.0534 -21.0534 -21.0534 -14.9475 -14.9475 -14.9475 -14.9475 -14.9340 -14.9340 -14.9340 -14.9340 -14.8751 -14.8751 -14.8751 -14.8751 -12.7168 -12.7168 -12.7168 -12.7168 -12.7096 -12.7096 -12.7096 -12.7096 -12.6696 -12.6696 -12.6696 -12.6696 -12.6349 -12.6349 -12.6349 -12.6349 0.2679 0.2679 0.3551 0.3551 1.4337 1.4337 1.5722 1.5722 8.5012 8.5012 8.8897 8.8897 9.9667 9.9667 10.0161 10.0161 10.6265 10.6265 10.8898 10.8898 11.7735 11.7735 11.8025 11.8025 12.1595 12.1595 12.1884 12.1884 12.6441 12.6441 12.9876 12.9876 13.7213 13.7213 13.7569 13.7569 16.5264 16.5264 16.8056 16.8056 16.9716 16.9716 17.0866 17.0866 17.5457 17.5457 17.6831 17.6831 18.3183 18.3183 18.4010 18.4010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0848 ( 8927 PWs) bands (ev): -59.4202 -59.4202 -59.4202 -59.4202 -30.8756 -30.8756 -30.8756 -30.8756 -21.2259 -21.2259 -21.2259 -21.2259 -21.0766 -21.0766 -21.0766 -21.0766 -14.9476 -14.9476 -14.9476 -14.9476 -14.9338 -14.9338 -14.9338 -14.9338 -14.8753 -14.8753 -14.8753 -14.8753 -12.7154 -12.7154 -12.7154 -12.7154 -12.7107 -12.7107 -12.7107 -12.7107 -12.6704 -12.6704 -12.6704 -12.6704 -12.6344 -12.6344 -12.6344 -12.6344 0.9952 0.9952 1.0687 1.0687 1.7118 1.7118 1.8066 1.8066 8.4591 8.4591 8.6038 8.6038 9.5190 9.5190 9.5807 9.5807 10.0538 10.0538 10.1473 10.1473 11.2386 11.2386 11.2719 11.2719 12.2717 12.2717 12.5008 12.5008 12.6903 12.6903 12.7463 12.7463 13.1877 13.1877 13.2845 13.2845 16.7150 16.7150 16.8568 16.8568 17.0346 17.0346 17.2222 17.2222 18.0525 18.0525 18.3500 18.3500 18.8149 18.8149 18.9673 18.9673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.5132-0.0848 ( 8899 PWs) bands (ev): -59.4164 -59.4164 -59.4164 -59.4164 -30.8899 -30.8899 -30.8899 -30.8899 -21.2852 -21.2852 -21.2852 -21.2852 -21.0811 -21.0811 -21.0811 -21.0811 -14.9477 -14.9477 -14.9477 -14.9477 -14.9337 -14.9337 -14.9337 -14.9337 -14.8754 -14.8754 -14.8754 -14.8754 -12.7149 -12.7149 -12.7149 -12.7149 -12.7110 -12.7110 -12.7110 -12.7110 -12.6709 -12.6709 -12.6709 -12.6709 -12.6341 -12.6341 -12.6341 -12.6341 1.5736 1.5736 1.6210 1.6210 1.9197 1.9197 1.9672 1.9672 7.8808 7.8808 7.9962 7.9962 9.1530 9.1530 9.2268 9.2268 9.8350 9.8350 10.1040 10.1040 10.9432 10.9432 10.9789 10.9789 12.1527 12.1527 12.2682 12.2682 12.9537 12.9537 12.9998 12.9998 13.3691 13.3691 13.4567 13.4567 17.0631 17.0631 17.0780 17.0780 17.5325 17.5325 17.6241 17.6241 18.3249 18.3249 18.6432 18.6432 19.0220 19.0220 19.2209 19.2209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1111 0.3208-0.0848 ( 8942 PWs) bands (ev): -59.4221 -59.4221 -59.4221 -59.4221 -30.8698 -30.8698 -30.8670 -30.8670 -21.1920 -21.1920 -21.1866 -21.1866 -21.0835 -21.0835 -21.0789 -21.0789 -14.9477 -14.9477 -14.9475 -14.9475 -14.9341 -14.9341 -14.9336 -14.9336 -14.8753 -14.8753 -14.8752 -14.8752 -12.7162 -12.7162 -12.7154 -12.7154 -12.7107 -12.7107 -12.7102 -12.7102 -12.6702 -12.6702 -12.6700 -12.6700 -12.6346 -12.6346 -12.6346 -12.6346 0.7334 0.7334 0.8263 0.8263 1.6188 1.6188 1.7311 1.7311 8.7472 8.7472 8.9932 8.9932 9.6096 9.6096 9.7236 9.7236 10.2798 10.2798 10.3516 10.3516 10.9785 10.9785 11.1565 11.1565 12.0326 12.0326 12.2794 12.2794 12.8029 12.8029 12.9595 12.9595 13.3605 13.3605 13.5754 13.5754 16.2601 16.2601 16.6767 16.6767 17.0707 17.0707 17.1931 17.1931 17.6625 17.6625 17.8250 17.8250 18.8618 18.8618 19.0889 19.0889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1111 0.4491-0.0848 ( 8907 PWs) bands (ev): -59.4173 -59.4173 -59.4173 -59.4173 -30.8886 -30.8886 -30.8844 -30.8844 -21.2654 -21.2654 -21.2515 -21.2515 -21.0944 -21.0944 -21.0933 -21.0933 -14.9479 -14.9479 -14.9476 -14.9476 -14.9341 -14.9341 -14.9334 -14.9334 -14.8754 -14.8754 -14.8753 -14.8753 -12.7155 -12.7155 -12.7144 -12.7144 -12.7113 -12.7113 -12.7107 -12.7107 -12.6709 -12.6709 -12.6707 -12.6707 -12.6342 -12.6342 -12.6341 -12.6341 1.3944 1.3944 1.4966 1.4966 1.8755 1.8755 1.9415 1.9415 8.2718 8.2718 8.3813 8.3813 9.3061 9.3061 9.3493 9.3493 9.8619 9.8619 10.1189 10.1189 10.8501 10.8501 10.9772 10.9772 11.9469 11.9469 12.2079 12.2079 12.4153 12.4153 12.5211 12.5211 13.4108 13.4108 13.7002 13.7002 16.6802 16.6802 16.9566 16.9566 17.4395 17.4395 17.5044 17.5044 18.0964 18.0964 18.3991 18.3991 18.9618 18.9618 19.2656 19.2656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2222 0.5132-0.0848 ( 8903 PWs) bands (ev): -59.4148 -59.4148 -59.4148 -59.4148 -30.8998 -30.8998 -30.8920 -30.8920 -21.2868 -21.2868 -21.2521 -21.2521 -21.1308 -21.1308 -21.1240 -21.1240 -14.9481 -14.9481 -14.9476 -14.9476 -14.9344 -14.9344 -14.9330 -14.9330 -14.8755 -14.8755 -14.8754 -14.8754 -12.7160 -12.7160 -12.7138 -12.7138 -12.7116 -12.7116 -12.7104 -12.7104 -12.6715 -12.6715 -12.6709 -12.6709 -12.6341 -12.6341 -12.6339 -12.6339 1.7517 1.7517 1.9264 1.9264 2.0471 2.0471 2.0806 2.0806 8.4812 8.4812 8.5779 8.5779 8.7963 8.7963 8.8565 8.8565 9.9673 9.9673 10.1175 10.1175 10.6479 10.6479 10.8473 10.8473 11.1162 11.1162 11.2069 11.2069 12.1385 12.1385 12.2998 12.2998 13.7990 13.7990 14.1463 14.1463 16.6014 16.6014 16.7444 16.7444 17.5382 17.5382 17.7265 17.7265 18.1685 18.1685 18.3291 18.3291 19.3711 19.3711 19.7176 19.7176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 15.7236 ev ! total energy = -1171.97618048 Ry Harris-Foulkes estimate = -1171.97618048 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -952.89746054 Ry hartree contribution = 522.39097384 Ry xc contribution = -105.66634653 Ry ewald contribution = -635.80334725 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file WS2.save init_run : 10.32s CPU 5.43s WALL ( 1 calls) electrons : 324.98s CPU 211.27s WALL ( 1 calls) Called by init_run: wfcinit : 8.60s CPU 4.44s WALL ( 1 calls) potinit : 0.06s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 272.85s CPU 183.39s WALL ( 10 calls) sum_band : 45.42s CPU 23.70s WALL ( 10 calls) v_of_rho : 0.16s CPU 0.08s WALL ( 10 calls) v_h : 0.04s CPU 0.03s WALL ( 10 calls) v_xc : 0.11s CPU 0.06s WALL ( 10 calls) newd : 7.28s CPU 4.48s WALL ( 10 calls) mix_rho : 0.08s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.66s CPU 0.34s WALL ( 651 calls) cegterg : 263.63s CPU 178.68s WALL ( 310 calls) Called by sum_band: sum_band:bec : 4.96s CPU 2.52s WALL ( 310 calls) addusdens : 0.35s CPU 0.24s WALL ( 10 calls) Called by *egterg: h_psi : 177.83s CPU 108.45s WALL ( 1318 calls) s_psi : 7.01s CPU 4.39s WALL ( 1318 calls) g_psi : 0.18s CPU 0.10s WALL ( 977 calls) cdiaghg : 62.24s CPU 52.22s WALL ( 1256 calls) cegterg:over : 8.70s CPU 7.27s WALL ( 977 calls) cegterg:upda : 5.74s CPU 3.92s WALL ( 977 calls) cegterg:last : 1.90s CPU 1.87s WALL ( 364 calls) cdiaghg:chol : 1.96s CPU 1.63s WALL ( 1256 calls) cdiaghg:inve : 1.33s CPU 1.12s WALL ( 1256 calls) cdiaghg:para : 3.66s CPU 3.07s WALL ( 2512 calls) Called by h_psi: h_psi:vloc : 152.46s CPU 92.54s WALL ( 1318 calls) h_psi:vnl : 25.16s CPU 15.78s WALL ( 1318 calls) add_vuspsi : 15.80s CPU 9.76s WALL ( 1318 calls) General routines calbec : 13.47s CPU 8.16s WALL ( 1628 calls) fft : 0.42s CPU 0.25s WALL ( 192 calls) fftw : 183.78s CPU 108.62s WALL ( 423084 calls) Parallel routines fft_scatter : 145.61s CPU 87.16s WALL ( 423276 calls) PWSCF : 5m48.27s CPU 3m53.54s WALL This run was terminated on: 20:45:29 10Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=