Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 59 57 16 2581 2489 372 Max 60 58 17 2586 2509 378 Sum 4253 4167 1169 186021 180073 26895 bravais-lattice index = 14 lattice parameter (alat) = 13.0488 a.u. unit-cell volume = 1863.2204 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.048753 celldm(2)= 1.000000 celldm(3)= 1.011281 celldm(4)= 0.303204 celldm(5)= 0.303204 celldm(6)= -0.278109 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.278109 0.960550 0.000000 ) a(3) = ( 0.306625 0.407996 0.873046 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.289531 -0.486517 ) b(2) = ( 0.000000 1.041071 -0.486517 ) b(3) = ( 0.000000 0.000000 1.145414 ) PseudoPot. # 1 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 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 N 5.00 14.00670 N( 1.00) C 4.00 12.01070 C( 1.00) Cs 9.00 132.90550 Cs( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion 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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2863536), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5727072), wk = 0.0156250 k( 4) = ( 0.0000000 0.2602677 -0.1216293), wk = 0.0312500 k( 5) = ( 0.0000000 0.2602677 0.1647243), wk = 0.0312500 k( 6) = ( 0.0000000 0.2602677 -0.6943365), wk = 0.0312500 k( 7) = ( 0.0000000 0.2602677 -0.4079829), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5205353 0.2432586), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5205353 0.5296122), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5205353 -0.3294486), wk = 0.0156250 k( 11) = ( 0.2500000 0.0723827 -0.1216293), wk = 0.0312500 k( 12) = ( 0.2500000 0.0723827 0.1647243), wk = 0.0312500 k( 13) = ( 0.2500000 0.0723827 -0.6943365), wk = 0.0312500 k( 14) = ( 0.2500000 0.0723827 -0.4079829), wk = 0.0312500 k( 15) = ( 0.2500000 0.3326504 -0.2432586), wk = 0.0312500 k( 16) = ( 0.2500000 0.3326504 0.0430950), wk = 0.0312500 k( 17) = ( 0.2500000 0.3326504 -0.8159658), wk = 0.0312500 k( 18) = ( 0.2500000 0.3326504 -0.5296122), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4481526 0.1216293), wk = 0.0312500 k( 20) = ( 0.2500000 -0.4481526 0.4079829), wk = 0.0312500 k( 21) = ( 0.2500000 -0.4481526 -0.4510779), wk = 0.0312500 k( 22) = ( 0.2500000 -0.4481526 -0.1647243), wk = 0.0312500 k( 23) = ( 0.2500000 -0.1878850 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.1878850 0.2863536), wk = 0.0312500 k( 25) = ( 0.2500000 -0.1878850 -0.5727072), wk = 0.0312500 k( 26) = ( 0.2500000 -0.1878850 -0.2863536), wk = 0.0312500 k( 27) = ( -0.5000000 -0.1447654 0.2432586), wk = 0.0156250 k( 28) = ( -0.5000000 -0.1447654 0.5296122), wk = 0.0312500 k( 29) = ( -0.5000000 -0.1447654 -0.3294486), wk = 0.0156250 k( 30) = ( -0.5000000 0.1155023 0.1216293), wk = 0.0312500 k( 31) = ( -0.5000000 0.1155023 0.4079829), wk = 0.0312500 k( 32) = ( -0.5000000 0.1155023 -0.4510779), wk = 0.0312500 k( 33) = ( -0.5000000 0.1155023 -0.1647243), wk = 0.0312500 k( 34) = ( -0.5000000 -0.6653007 0.4865172), wk = 0.0156250 k( 35) = ( -0.5000000 -0.6653007 0.7728708), wk = 0.0312500 k( 36) = ( -0.5000000 -0.6653007 -0.0861900), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 186021 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 180073 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.01 Mb ( 662, 100) NL pseudopotentials 1.62 Mb ( 331, 320) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2586) G-vector shells 0.02 Mb ( 2554) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.04 Mb ( 662, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.98 Mb ( 320, 2, 100) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 83.92339, renormalised to 84.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 12.9 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 44.1 secs total energy = -332.53489181 Ry Harris-Foulkes estimate = -333.73322221 Ry estimated scf accuracy < 1.81883353 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-03, avg # of iterations = 4.7 total cpu time spent up to now is 77.4 secs total energy = -332.69765288 Ry Harris-Foulkes estimate = -333.34187257 Ry estimated scf accuracy < 1.19378391 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 2.2 total cpu time spent up to now is 103.9 secs total energy = -332.98562853 Ry Harris-Foulkes estimate = -333.14399299 Ry estimated scf accuracy < 0.39566994 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-04, avg # of iterations = 2.6 total cpu time spent up to now is 128.3 secs total energy = -333.05537180 Ry Harris-Foulkes estimate = -333.06463754 Ry estimated scf accuracy < 0.01909966 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-05, avg # of iterations = 6.2 total cpu time spent up to now is 162.9 secs total energy = -333.06060476 Ry Harris-Foulkes estimate = -333.06227329 Ry estimated scf accuracy < 0.00387322 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-06, avg # of iterations = 3.8 total cpu time spent up to now is 192.0 secs total energy = -333.06135795 Ry Harris-Foulkes estimate = -333.06139947 Ry estimated scf accuracy < 0.00009991 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 3.0 total cpu time spent up to now is 221.4 secs total energy = -333.06138255 Ry Harris-Foulkes estimate = -333.06141310 Ry estimated scf accuracy < 0.00006801 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-08, avg # of iterations = 2.0 total cpu time spent up to now is 246.3 secs total energy = -333.06139778 Ry Harris-Foulkes estimate = -333.06139825 Ry estimated scf accuracy < 0.00000191 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-09, avg # of iterations = 3.0 total cpu time spent up to now is 275.7 secs total energy = -333.06139841 Ry Harris-Foulkes estimate = -333.06139843 Ry estimated scf accuracy < 0.00000010 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 3.1 total cpu time spent up to now is 307.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22529 PWs) bands (ev): -20.4464 -20.4464 -20.3725 -20.3725 -15.8242 -15.8242 -15.7423 -15.7423 -15.4052 -15.4052 -15.3889 -15.3889 -15.0247 -15.0247 -14.9773 -14.9773 -13.7416 -13.7416 -13.6874 -13.6874 -9.1178 -9.1178 -9.0624 -9.0624 -7.8546 -7.8546 -7.7867 -7.7867 -5.7588 -5.7588 -5.7392 -5.7392 -4.9046 -4.9046 -4.5395 -4.5395 -4.4288 -4.4288 -3.6042 -3.6042 -3.4072 -3.4072 -3.1768 -3.1768 -3.0494 -3.0494 -2.9718 -2.9718 -2.4808 -2.4808 -2.2875 -2.2875 -1.6656 -1.6656 -1.4545 -1.4545 -1.2473 -1.2473 -1.1573 -1.1573 -1.0932 -1.0932 -0.9981 -0.9981 0.0761 0.0761 0.5912 0.5912 0.6801 0.6801 0.8602 0.8602 0.9448 0.9448 1.0149 1.0149 1.0417 1.0417 1.1257 1.1257 1.1352 1.1352 1.2311 1.2311 5.8373 5.8373 6.4139 6.4139 6.6245 6.6245 7.1229 7.1229 7.1674 7.1674 7.4453 7.4453 8.1035 8.1035 9.3076 9.4563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2864 ( 22530 PWs) bands (ev): -20.4355 -20.4355 -20.3833 -20.3833 -15.8182 -15.8182 -15.7604 -15.7604 -15.4059 -15.4059 -15.3945 -15.3945 -15.0075 -15.0075 -14.9738 -14.9738 -13.7340 -13.7340 -13.6957 -13.6957 -9.1117 -9.1117 -9.0724 -9.0724 -7.8400 -7.8400 -7.7921 -7.7921 -5.7890 -5.7890 -5.7783 -5.7783 -4.7713 -4.7713 -4.5447 -4.5447 -4.3631 -4.3631 -3.7128 -3.7128 -3.3936 -3.3936 -3.2457 -3.2457 -3.1544 -3.1544 -3.0369 -3.0369 -2.3104 -2.3104 -2.2130 -2.2130 -1.6481 -1.6481 -1.4687 -1.4687 -1.2540 -1.2540 -1.1409 -1.1409 -1.0879 -1.0879 -1.0494 -1.0494 0.1883 0.1883 0.5222 0.5222 0.7583 0.7583 0.8658 0.8658 0.8912 0.8912 0.9828 0.9828 0.9890 0.9890 1.0310 1.0310 1.1705 1.1705 1.2287 1.2287 5.8975 5.8975 6.2999 6.2999 6.7139 6.7139 7.0674 7.0674 7.1883 7.1883 7.3909 7.3909 8.4316 8.4316 8.9292 8.9292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5727 ( 22566 PWs) bands (ev): -20.4093 -20.4093 -20.4093 -20.4093 -15.7953 -15.7953 -15.7953 -15.7953 -15.4031 -15.4031 -15.4031 -15.4031 -14.9806 -14.9806 -14.9806 -14.9806 -13.7152 -13.7152 -13.7152 -13.7152 -9.0940 -9.0940 -9.0940 -9.0940 -7.8114 -7.8114 -7.8114 -7.8114 -5.8153 -5.8153 -5.8153 -5.8153 -4.5989 -4.5989 -4.5989 -4.5989 -4.0740 -4.0740 -4.0740 -4.0740 -3.3763 -3.3763 -3.3763 -3.3763 -3.1071 -3.1071 -3.1071 -3.1071 -2.1627 -2.1627 -2.1627 -2.1627 -1.5702 -1.5702 -1.5702 -1.5702 -1.1751 -1.1751 -1.1751 -1.1751 -1.0998 -1.0998 -1.0998 -1.0998 0.4074 0.4074 0.4074 0.4074 0.7868 0.7868 0.7868 0.7868 0.9116 0.9116 0.9116 0.9116 0.9728 0.9728 0.9728 0.9728 1.1985 1.1985 1.1985 1.1985 6.0735 6.0735 6.0735 6.0735 6.9045 6.9045 6.9045 6.9045 7.2763 7.2763 7.2763 7.2763 8.7928 8.7928 8.7928 8.7928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2603-0.1216 ( 22507 PWs) bands (ev): -20.4452 -20.4452 -20.3728 -20.3728 -15.8439 -15.8439 -15.7479 -15.7479 -15.4032 -15.4032 -15.3902 -15.3902 -15.0025 -15.0025 -14.9743 -14.9743 -13.7389 -13.7389 -13.6877 -13.6877 -9.1111 -9.1111 -9.0591 -9.0591 -7.8355 -7.8355 -7.7826 -7.7826 -5.8176 -5.8176 -5.7807 -5.7807 -4.8234 -4.8234 -4.5568 -4.5568 -4.4551 -4.4551 -3.5956 -3.5956 -3.4857 -3.4857 -3.2966 -3.2966 -3.1514 -3.1514 -3.0069 -3.0069 -2.1525 -2.1525 -2.0786 -2.0786 -1.6795 -1.6795 -1.4107 -1.4107 -1.2709 -1.2709 -1.1920 -1.1920 -1.1435 -1.1435 -1.0641 -1.0641 0.1560 0.1560 0.6040 0.6040 0.7145 0.7145 0.8535 0.8535 0.8933 0.8933 0.9416 0.9416 0.9684 0.9684 1.1088 1.1088 1.1731 1.1731 1.2178 1.2178 5.8870 5.8870 6.3854 6.3854 6.6991 6.6991 7.0690 7.0690 7.1962 7.1962 7.3719 7.3719 8.4655 8.4655 9.1288 9.1289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2603 0.1647 ( 22531 PWs) bands (ev): -20.4354 -20.4354 -20.3832 -20.3832 -15.8153 -15.8153 -15.7552 -15.7552 -15.4144 -15.4144 -15.3850 -15.3850 -15.0151 -15.0151 -14.9815 -14.9815 -13.7335 -13.7335 -13.6939 -13.6939 -9.1047 -9.1047 -9.0638 -9.0638 -7.8371 -7.8371 -7.7888 -7.7888 -5.7769 -5.7769 -5.7546 -5.7546 -4.8298 -4.8298 -4.5974 -4.5974 -4.3628 -4.3628 -3.7750 -3.7750 -3.4292 -3.4292 -3.2685 -3.2685 -3.0968 -3.0968 -2.9762 -2.9762 -2.2430 -2.2430 -2.1035 -2.1035 -1.6393 -1.6393 -1.4860 -1.4860 -1.2903 -1.2903 -1.1776 -1.1776 -1.1270 -1.1270 -1.0107 -1.0107 0.1484 0.1484 0.5024 0.5024 0.7131 0.7131 0.8596 0.8596 0.9055 0.9055 0.9679 0.9679 0.9911 0.9911 1.0821 1.0821 1.1697 1.1697 1.2476 1.2476 5.8682 5.8682 6.2972 6.2972 6.7183 6.7183 7.0757 7.0757 7.1176 7.1176 7.4296 7.4296 8.4562 8.4562 9.0408 9.0409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2603-0.6943 ( 22539 PWs) bands (ev): -20.4101 -20.4101 -20.4084 -20.4084 -15.7982 -15.7982 -15.7843 -15.7843 -15.4178 -15.4178 -15.3876 -15.3876 -14.9978 -14.9978 -14.9784 -14.9784 -13.7176 -13.7176 -13.7104 -13.7104 -9.0905 -9.0905 -9.0818 -9.0818 -7.8159 -7.8159 -7.8008 -7.8008 -5.8150 -5.8150 -5.7838 -5.7838 -4.6801 -4.6801 -4.6295 -4.6295 -4.1178 -4.1178 -4.0605 -4.0605 -3.4408 -3.4408 -3.2992 -3.2992 -3.1876 -3.1876 -3.0109 -3.0109 -2.1070 -2.1070 -2.0289 -2.0289 -1.6115 -1.6115 -1.5340 -1.5340 -1.2857 -1.2857 -1.1603 -1.1603 -1.1285 -1.1285 -1.0588 -1.0588 0.3333 0.3333 0.3952 0.3952 0.7821 0.7821 0.7964 0.7964 0.8850 0.8850 0.9140 0.9140 0.9490 0.9490 1.0412 1.0412 1.1615 1.1615 1.2568 1.2568 6.0070 6.0070 6.1150 6.1150 6.8330 6.8330 6.9590 6.9590 7.1575 7.1575 7.3873 7.3873 8.5359 8.5359 8.9718 8.9718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2603-0.4080 ( 22529 PWs) bands (ev): -20.4341 -20.4341 -20.3838 -20.3838 -15.8400 -15.8400 -15.7635 -15.7635 -15.4064 -15.4064 -15.3929 -15.3929 -14.9817 -14.9817 -14.9750 -14.9750 -13.7302 -13.7302 -13.6971 -13.6971 -9.1038 -9.1038 -9.0703 -9.0703 -7.8176 -7.8176 -7.7912 -7.7912 -5.8509 -5.8509 -5.8115 -5.8115 -4.6803 -4.6803 -4.5726 -4.5726 -4.3786 -4.3786 -3.7175 -3.7175 -3.5185 -3.5185 -3.3167 -3.3167 -3.2422 -3.2422 -3.0180 -3.0180 -2.0523 -2.0523 -1.9966 -1.9966 -1.6671 -1.6671 -1.4358 -1.4358 -1.2252 -1.2252 -1.1879 -1.1879 -1.1651 -1.1651 -1.1196 -1.1196 0.2948 0.2948 0.5440 0.5440 0.7236 0.7236 0.8360 0.8360 0.8841 0.8841 0.9131 0.9131 0.9350 0.9350 1.0299 1.0299 1.1742 1.1742 1.2234 1.2234 5.9724 5.9724 6.2540 6.2540 6.8045 6.8045 6.9770 6.9770 7.2492 7.2492 7.2998 7.2998 8.6278 8.6278 8.9842 8.9842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5205 0.2433 ( 22510 PWs) bands (ev): -20.4441 -20.4441 -20.3731 -20.3731 -15.8625 -15.8625 -15.7535 -15.7535 -15.4001 -15.4001 -15.3926 -15.3926 -14.9812 -14.9812 -14.9713 -14.9713 -13.7357 -13.7357 -13.6884 -13.6884 -9.1038 -9.1038 -9.0564 -9.0564 -7.8161 -7.8161 -7.7785 -7.7785 -5.8732 -5.8732 -5.8204 -5.8204 -4.7057 -4.7057 -4.6380 -4.6380 -4.4531 -4.4531 -3.6022 -3.6022 -3.5087 -3.5087 -3.4212 -3.4212 -3.2298 -3.2298 -3.0098 -3.0098 -1.9352 -1.9352 -1.7800 -1.7800 -1.6805 -1.6805 -1.3701 -1.3701 -1.3323 -1.3323 -1.2309 -1.2309 -1.1837 -1.1837 -1.1807 -1.1807 0.2543 0.2543 0.6358 0.6358 0.7320 0.7320 0.7623 0.7623 0.7960 0.7960 0.9377 0.9377 0.9452 0.9452 1.0883 1.0883 1.1896 1.1896 1.2243 1.2243 5.9430 5.9430 6.3626 6.3626 6.7462 6.7462 7.0057 7.0057 7.2698 7.2698 7.2762 7.2762 8.8344 8.8344 9.1408 9.1408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5205 0.5296 ( 22495 PWs) bands (ev): -20.4340 -20.4340 -20.3838 -20.3838 -15.8372 -15.8372 -15.7583 -15.7583 -15.4144 -15.4144 -15.3841 -15.3841 -14.9891 -14.9891 -14.9826 -14.9826 -13.7297 -13.7297 -13.6952 -13.6952 -9.0968 -9.0968 -9.0616 -9.0616 -7.8148 -7.8148 -7.7878 -7.7878 -5.8376 -5.8376 -5.7921 -5.7921 -4.7483 -4.7483 -4.6171 -4.6171 -4.3803 -4.3803 -3.7790 -3.7790 -3.5139 -3.5139 -3.3437 -3.3437 -3.1746 -3.1746 -2.9961 -2.9961 -1.9603 -1.9603 -1.8599 -1.8599 -1.6543 -1.6543 -1.4754 -1.4754 -1.3030 -1.3030 -1.2235 -1.2235 -1.2071 -1.2071 -1.0721 -1.0721 0.2469 0.2469 0.5086 0.5086 0.7255 0.7255 0.7997 0.7997 0.8137 0.8137 0.9548 0.9548 0.9886 0.9886 1.0460 1.0460 1.1859 1.1859 1.2504 1.2504 5.9424 5.9424 6.2615 6.2615 6.7802 6.7802 7.0035 7.0035 7.1426 7.1426 7.3681 7.3681 8.5630 8.5630 9.1332 9.1332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5205-0.3294 ( 22506 PWs) bands (ev): -20.4100 -20.4100 -20.4084 -20.4084 -15.7921 -15.7921 -15.7825 -15.7825 -15.4236 -15.4236 -15.3810 -15.3810 -14.9963 -14.9963 -14.9949 -14.9949 -13.7189 -13.7189 -13.7068 -13.7068 -9.0860 -9.0860 -9.0706 -9.0706 -7.8061 -7.8061 -7.8043 -7.8043 -5.7973 -5.7973 -5.7670 -5.7670 -4.7160 -4.7160 -4.7011 -4.7011 -4.1243 -4.1243 -4.1018 -4.1018 -3.4175 -3.4175 -3.3741 -3.3741 -3.1165 -3.1165 -2.9831 -2.9831 -2.0204 -2.0204 -1.8935 -1.8935 -1.6554 -1.6554 -1.5140 -1.5140 -1.3269 -1.3269 -1.2135 -1.2135 -1.1778 -1.1778 -1.0191 -1.0191 0.3151 0.3151 0.3348 0.3348 0.7359 0.7359 0.7821 0.7821 0.8758 0.8758 0.8953 0.8953 1.0247 1.0247 1.0579 1.0579 1.1871 1.1871 1.2634 1.2634 6.0093 6.0093 6.0960 6.0960 6.8303 6.8303 6.9773 6.9773 7.0811 7.0811 7.4021 7.4021 8.5670 8.5670 8.7210 8.7210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0724-0.1216 ( 22507 PWs) bands (ev): -20.4452 -20.4452 -20.3728 -20.3728 -15.8439 -15.8439 -15.7479 -15.7479 -15.4032 -15.4032 -15.3902 -15.3902 -15.0025 -15.0025 -14.9743 -14.9743 -13.7389 -13.7389 -13.6877 -13.6877 -9.1111 -9.1111 -9.0591 -9.0591 -7.8355 -7.8355 -7.7826 -7.7826 -5.8176 -5.8176 -5.7807 -5.7807 -4.8234 -4.8234 -4.5568 -4.5568 -4.4551 -4.4551 -3.5956 -3.5956 -3.4857 -3.4857 -3.2966 -3.2966 -3.1514 -3.1514 -3.0069 -3.0069 -2.1525 -2.1525 -2.0786 -2.0786 -1.6796 -1.6796 -1.4107 -1.4107 -1.2709 -1.2709 -1.1920 -1.1920 -1.1435 -1.1435 -1.0641 -1.0641 0.1560 0.1560 0.6040 0.6040 0.7145 0.7145 0.8535 0.8535 0.8933 0.8933 0.9416 0.9416 0.9684 0.9684 1.1088 1.1088 1.1731 1.1731 1.2178 1.2178 5.8870 5.8870 6.3854 6.3854 6.6992 6.6992 7.0690 7.0690 7.1962 7.1962 7.3719 7.3719 8.4655 8.4655 9.1289 9.1289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0724 0.1647 ( 22531 PWs) bands (ev): -20.4354 -20.4354 -20.3832 -20.3832 -15.8153 -15.8153 -15.7552 -15.7552 -15.4144 -15.4144 -15.3850 -15.3850 -15.0151 -15.0151 -14.9815 -14.9815 -13.7335 -13.7335 -13.6939 -13.6939 -9.1047 -9.1047 -9.0638 -9.0638 -7.8371 -7.8371 -7.7888 -7.7888 -5.7769 -5.7769 -5.7546 -5.7546 -4.8298 -4.8298 -4.5974 -4.5974 -4.3628 -4.3628 -3.7750 -3.7750 -3.4292 -3.4292 -3.2685 -3.2685 -3.0968 -3.0968 -2.9762 -2.9762 -2.2430 -2.2430 -2.1035 -2.1035 -1.6393 -1.6393 -1.4860 -1.4860 -1.2903 -1.2903 -1.1776 -1.1776 -1.1270 -1.1270 -1.0107 -1.0107 0.1484 0.1484 0.5024 0.5024 0.7131 0.7131 0.8596 0.8596 0.9055 0.9055 0.9679 0.9679 0.9911 0.9911 1.0821 1.0821 1.1697 1.1697 1.2476 1.2476 5.8682 5.8682 6.2972 6.2972 6.7183 6.7183 7.0757 7.0757 7.1176 7.1176 7.4296 7.4296 8.4562 8.4562 9.0408 9.0410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0724-0.6943 ( 22539 PWs) bands (ev): -20.4101 -20.4101 -20.4084 -20.4084 -15.7982 -15.7982 -15.7843 -15.7843 -15.4178 -15.4178 -15.3876 -15.3876 -14.9978 -14.9978 -14.9784 -14.9784 -13.7176 -13.7176 -13.7104 -13.7104 -9.0905 -9.0905 -9.0818 -9.0818 -7.8159 -7.8159 -7.8008 -7.8008 -5.8150 -5.8150 -5.7838 -5.7838 -4.6801 -4.6801 -4.6295 -4.6295 -4.1178 -4.1178 -4.0605 -4.0605 -3.4408 -3.4408 -3.2992 -3.2992 -3.1876 -3.1876 -3.0109 -3.0109 -2.1070 -2.1070 -2.0289 -2.0289 -1.6115 -1.6115 -1.5340 -1.5340 -1.2857 -1.2857 -1.1603 -1.1603 -1.1285 -1.1285 -1.0588 -1.0588 0.3333 0.3333 0.3952 0.3952 0.7821 0.7821 0.7964 0.7964 0.8850 0.8850 0.9140 0.9140 0.9490 0.9490 1.0412 1.0412 1.1615 1.1615 1.2568 1.2568 6.0070 6.0070 6.1150 6.1150 6.8330 6.8330 6.9590 6.9590 7.1575 7.1575 7.3873 7.3873 8.5359 8.5359 8.9718 8.9718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0724-0.4080 ( 22529 PWs) bands (ev): -20.4341 -20.4341 -20.3838 -20.3838 -15.8400 -15.8400 -15.7635 -15.7635 -15.4064 -15.4064 -15.3929 -15.3929 -14.9817 -14.9817 -14.9750 -14.9750 -13.7302 -13.7302 -13.6971 -13.6971 -9.1038 -9.1038 -9.0703 -9.0703 -7.8176 -7.8176 -7.7912 -7.7912 -5.8509 -5.8509 -5.8115 -5.8115 -4.6803 -4.6803 -4.5726 -4.5726 -4.3786 -4.3786 -3.7175 -3.7175 -3.5185 -3.5185 -3.3167 -3.3167 -3.2422 -3.2422 -3.0180 -3.0180 -2.0523 -2.0523 -1.9966 -1.9966 -1.6672 -1.6672 -1.4358 -1.4358 -1.2252 -1.2252 -1.1879 -1.1879 -1.1651 -1.1651 -1.1196 -1.1196 0.2948 0.2948 0.5440 0.5440 0.7236 0.7236 0.8360 0.8360 0.8841 0.8841 0.9131 0.9131 0.9350 0.9350 1.0299 1.0299 1.1742 1.1742 1.2234 1.2234 5.9724 5.9724 6.2540 6.2540 6.8045 6.8045 6.9770 6.9770 7.2492 7.2492 7.2998 7.2998 8.6278 8.6278 8.9842 8.9842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3327-0.2433 ( 22517 PWs) bands (ev): -20.4441 -20.4441 -20.3731 -20.3731 -15.8556 -15.8556 -15.7571 -15.7571 -15.4078 -15.4078 -15.3908 -15.3908 -14.9812 -14.9812 -14.9713 -14.9713 -13.7335 -13.7335 -13.6861 -13.6861 -9.1083 -9.1083 -9.0606 -9.0606 -7.8162 -7.8162 -7.7785 -7.7785 -5.8742 -5.8742 -5.8192 -5.8192 -4.7111 -4.7111 -4.6004 -4.6004 -4.4487 -4.4487 -3.5842 -3.5842 -3.5201 -3.5201 -3.3181 -3.3181 -3.2217 -3.2217 -3.0801 -3.0801 -2.1028 -2.1028 -1.9711 -1.9711 -1.6918 -1.6918 -1.3546 -1.3546 -1.2307 -1.2307 -1.2168 -1.2168 -1.1239 -1.1239 -1.0648 -1.0648 0.2431 0.2431 0.6244 0.6244 0.7392 0.7392 0.7622 0.7622 0.7940 0.7940 0.9480 0.9480 0.9544 0.9544 1.0904 1.0904 1.1875 1.1875 1.2240 1.2240 5.9379 5.9379 6.3232 6.3232 6.7856 6.7856 7.0334 7.0334 7.2466 7.2466 7.3230 7.3230 8.7896 8.7896 8.9786 8.9786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3327 0.0431 ( 22492 PWs) bands (ev): -20.4347 -20.4347 -20.3831 -20.3831 -15.8337 -15.8337 -15.7565 -15.7565 -15.4117 -15.4117 -15.3949 -15.3949 -14.9886 -14.9886 -14.9832 -14.9832 -13.7302 -13.7302 -13.6901 -13.6901 -9.1028 -9.1028 -9.0636 -9.0636 -7.8212 -7.8212 -7.7823 -7.7823 -5.8305 -5.8305 -5.8024 -5.8024 -4.7674 -4.7674 -4.5749 -4.5749 -4.3843 -4.3843 -3.7730 -3.7730 -3.4585 -3.4585 -3.3229 -3.3229 -3.1191 -3.1191 -2.9973 -2.9973 -2.1459 -2.1459 -2.0855 -2.0855 -1.6317 -1.6317 -1.4932 -1.4932 -1.2906 -1.2906 -1.1292 -1.1292 -1.0788 -1.0788 -1.0383 -1.0383 0.2381 0.2381 0.5051 0.5051 0.7076 0.7076 0.7615 0.7615 0.8636 0.8636 0.9650 0.9650 0.9874 0.9874 1.0609 1.0609 1.1974 1.1974 1.2426 1.2426 5.8617 5.8617 6.2628 6.2628 6.7726 6.7726 7.0393 7.0393 7.2150 7.2150 7.4061 7.4061 8.8340 8.8340 9.2077 9.2083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3327-0.8160 ( 22520 PWs) bands (ev): -20.4102 -20.4102 -20.4082 -20.4082 -15.7887 -15.7887 -15.7803 -15.7803 -15.4279 -15.4279 -15.3854 -15.3854 -14.9963 -14.9963 -14.9946 -14.9946 -13.7151 -13.7151 -13.7059 -13.7059 -9.0866 -9.0866 -9.0789 -9.0789 -7.8135 -7.8135 -7.7968 -7.7968 -5.7914 -5.7914 -5.7709 -5.7709 -4.7257 -4.7257 -4.6617 -4.6617 -4.1356 -4.1356 -4.0873 -4.0873 -3.4224 -3.4224 -3.3044 -3.3044 -3.0930 -3.0930 -2.9824 -2.9824 -2.1933 -2.1933 -2.0721 -2.0721 -1.6578 -1.6578 -1.5246 -1.5246 -1.3213 -1.3213 -1.0934 -1.0934 -1.0588 -1.0588 -1.0149 -1.0149 0.3131 0.3131 0.3316 0.3316 0.7745 0.7745 0.7948 0.7948 0.8572 0.8572 0.8868 0.8868 1.0198 1.0198 1.0656 1.0656 1.1925 1.1925 1.2547 1.2547 5.9262 5.9262 6.1005 6.1005 6.8450 6.8450 6.9849 6.9849 7.1251 7.1251 7.4513 7.4513 8.5309 8.5309 9.2683 9.2684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3327-0.5296 ( 22524 PWs) bands (ev): -20.4333 -20.4333 -20.3845 -20.3845 -15.8286 -15.8286 -15.7638 -15.7638 -15.4234 -15.4234 -15.3813 -15.3813 -14.9893 -14.9893 -14.9821 -14.9821 -13.7237 -13.7237 -13.6966 -13.6966 -9.0981 -9.0981 -9.0698 -9.0698 -7.8083 -7.8083 -7.7933 -7.7933 -5.8415 -5.8415 -5.7830 -5.7830 -4.7168 -4.7168 -4.6055 -4.6055 -4.3725 -4.3725 -3.7900 -3.7900 -3.5111 -3.5111 -3.2616 -3.2616 -3.1917 -3.1917 -3.0428 -3.0428 -2.1302 -2.1302 -2.0111 -2.0111 -1.6965 -1.6965 -1.3968 -1.3968 -1.3001 -1.3001 -1.1253 -1.1253 -1.0760 -1.0760 -1.0678 -1.0678 0.2433 0.2433 0.5059 0.5059 0.7308 0.7308 0.8045 0.8045 0.8364 0.8364 0.9685 0.9685 0.9997 0.9997 1.0131 1.0131 1.1773 1.1773 1.2475 1.2475 6.0017 6.0017 6.1585 6.1585 6.8776 6.8776 6.9700 6.9700 7.1117 7.1117 7.4047 7.4047 8.4568 8.4568 9.0789 9.0789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4482 0.1216 ( 22515 PWs) bands (ev): -20.4438 -20.4438 -20.3734 -20.3734 -15.8407 -15.8407 -15.7594 -15.7594 -15.4159 -15.4159 -15.3797 -15.3797 -15.0036 -15.0036 -14.9743 -14.9743 -13.7288 -13.7288 -13.6856 -13.6856 -9.0995 -9.0995 -9.0546 -9.0546 -7.8174 -7.8174 -7.7806 -7.7806 -5.8440 -5.8440 -5.7895 -5.7895 -4.7935 -4.7935 -4.6009 -4.6009 -4.4573 -4.4573 -3.6175 -3.6175 -3.5639 -3.5639 -3.2926 -3.2926 -3.1494 -3.1494 -3.0375 -3.0375 -2.1103 -2.1103 -1.9183 -1.9183 -1.7100 -1.7100 -1.3542 -1.3542 -1.3263 -1.3263 -1.2212 -1.2212 -1.1401 -1.1401 -1.0890 -1.0890 0.1609 0.1609 0.6114 0.6114 0.7400 0.7400 0.8129 0.8129 0.8541 0.8541 1.0162 1.0162 1.0560 1.0560 1.0884 1.0884 1.1347 1.1347 1.1797 1.1797 5.9555 5.9555 6.3098 6.3098 6.7466 6.7466 7.0005 7.0005 7.1502 7.1502 7.4097 7.4097 8.8115 8.8115 8.9193 8.9193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4482 0.4080 ( 22496 PWs) bands (ev): -20.4336 -20.4336 -20.3834 -20.3834 -15.8405 -15.8405 -15.7684 -15.7684 -15.4058 -15.4058 -15.3986 -15.3986 -14.9823 -14.9823 -14.9755 -14.9755 -13.7246 -13.7246 -13.6905 -13.6905 -9.0951 -9.0951 -9.0613 -9.0613 -7.8087 -7.8087 -7.7818 -7.7818 -5.8724 -5.8724 -5.8351 -5.8351 -4.6880 -4.6880 -4.6061 -4.6061 -4.3724 -4.3724 -3.7338 -3.7338 -3.5343 -3.5343 -3.3639 -3.3639 -3.1877 -3.1877 -3.0026 -3.0026 -2.0352 -2.0352 -1.8882 -1.8882 -1.6740 -1.6740 -1.4578 -1.4578 -1.2864 -1.2864 -1.2358 -1.2358 -1.1456 -1.1456 -1.1118 -1.1118 0.3034 0.3034 0.5706 0.5706 0.7485 0.7485 0.8009 0.8009 0.8531 0.8531 0.9419 0.9419 1.0112 1.0112 1.0511 1.0511 1.1517 1.1517 1.1721 1.1721 5.9353 5.9353 6.2334 6.2334 6.7911 6.7911 6.9540 6.9540 7.3134 7.3134 7.3210 7.3210 8.8236 8.8236 9.1116 9.1116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4482-0.4511 ( 22487 PWs) bands (ev): -20.4093 -20.4093 -20.4083 -20.4083 -15.8044 -15.8044 -15.7828 -15.7828 -15.4208 -15.4208 -15.3907 -15.3907 -14.9991 -14.9991 -14.9780 -14.9780 -13.7119 -13.7119 -13.7040 -13.7040 -9.0816 -9.0816 -9.0731 -9.0731 -7.8002 -7.8002 -7.7983 -7.7983 -5.8305 -5.8305 -5.8126 -5.8126 -4.6984 -4.6984 -4.6391 -4.6391 -4.1432 -4.1432 -4.0551 -4.0551 -3.4735 -3.4735 -3.3681 -3.3681 -3.1142 -3.1142 -2.9773 -2.9773 -2.0437 -2.0437 -1.9625 -1.9625 -1.6407 -1.6407 -1.5558 -1.5558 -1.3271 -1.3271 -1.1540 -1.1540 -1.1280 -1.1280 -1.0797 -1.0797 0.3291 0.3291 0.3977 0.3977 0.7567 0.7567 0.8198 0.8198 0.8395 0.8395 0.9267 0.9267 1.0380 1.0380 1.0731 1.0731 1.1604 1.1604 1.2112 1.2112 5.9755 5.9755 6.0781 6.0781 6.8452 6.8452 6.9032 6.9032 7.2050 7.2050 7.4321 7.4321 8.7264 8.7264 8.9750 8.9750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4482-0.1647 ( 22511 PWs) bands (ev): -20.4336 -20.4336 -20.3842 -20.3842 -15.8114 -15.8114 -15.7666 -15.7666 -15.4249 -15.4249 -15.3779 -15.3779 -15.0166 -15.0166 -14.9810 -14.9810 -13.7215 -13.7215 -13.6937 -13.6937 -9.0916 -9.0916 -9.0608 -9.0608 -7.8156 -7.8156 -7.7904 -7.7904 -5.8033 -5.8033 -5.7626 -5.7626 -4.7924 -4.7924 -4.6402 -4.6402 -4.3734 -4.3734 -3.8128 -3.8128 -3.4982 -3.4982 -3.2879 -3.2879 -3.1088 -3.1088 -2.9749 -2.9749 -2.1368 -2.1368 -1.9618 -1.9618 -1.7400 -1.7400 -1.4148 -1.4148 -1.3355 -1.3355 -1.1839 -1.1839 -1.1277 -1.1277 -1.0330 -1.0330 0.1306 0.1306 0.5053 0.5053 0.7546 0.7546 0.7944 0.7944 0.8884 0.8884 0.9670 0.9670 1.0736 1.0736 1.1163 1.1163 1.1560 1.1560 1.2156 1.2156 5.9692 5.9692 6.1748 6.1748 6.7897 6.7897 6.9814 6.9814 7.0919 7.0919 7.4566 7.4566 8.4947 8.4947 9.1211 9.1212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1879 0.0000 ( 22538 PWs) bands (ev): -20.4450 -20.4450 -20.3731 -20.3731 -15.8288 -15.8288 -15.7498 -15.7498 -15.4125 -15.4125 -15.3774 -15.3774 -15.0259 -15.0259 -14.9773 -14.9773 -13.7345 -13.7345 -13.6870 -13.6870 -9.1030 -9.1030 -9.0524 -9.0524 -7.8368 -7.8368 -7.7847 -7.7847 -5.7889 -5.7889 -5.7467 -5.7467 -4.8742 -4.8742 -4.5955 -4.5955 -4.4505 -4.4505 -3.6428 -3.6428 -3.5378 -3.5378 -3.2547 -3.2547 -3.0850 -3.0850 -2.9779 -2.9779 -2.1489 -2.1489 -1.9934 -1.9934 -1.7237 -1.7237 -1.3882 -1.3882 -1.3021 -1.3021 -1.2624 -1.2624 -1.2270 -1.2270 -1.0300 -1.0300 0.0631 0.0631 0.5926 0.5926 0.7102 0.7102 0.8710 0.8710 0.9323 0.9323 1.0543 1.0543 1.0701 1.0701 1.1017 1.1017 1.1349 1.1349 1.1778 1.1778 5.9026 5.9026 6.3749 6.3749 6.6620 6.6620 7.0588 7.0588 7.0905 7.0905 7.4457 7.4457 8.4257 8.4257 9.1193 9.1197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1879 0.2864 ( 22513 PWs) bands (ev): -20.4344 -20.4344 -20.3835 -20.3835 -15.8228 -15.8228 -15.7668 -15.7668 -15.4114 -15.4114 -15.3858 -15.3858 -15.0085 -15.0085 -14.9740 -14.9740 -13.7279 -13.7279 -13.6943 -13.6943 -9.0971 -9.0971 -9.0614 -9.0614 -7.8249 -7.8249 -7.7883 -7.7883 -5.8175 -5.8175 -5.7918 -5.7918 -4.7684 -4.7684 -4.5917 -4.5917 -4.3716 -4.3716 -3.7431 -3.7431 -3.5147 -3.5147 -3.3126 -3.3126 -3.1660 -3.1660 -2.9674 -2.9674 -2.0657 -2.0657 -1.9638 -1.9638 -1.6773 -1.6773 -1.4552 -1.4552 -1.3143 -1.3143 -1.2353 -1.2353 -1.1940 -1.1940 -1.0904 -1.0904 0.1944 0.1944 0.5375 0.5375 0.7588 0.7588 0.8669 0.8669 0.9307 0.9307 0.9746 0.9746 1.0366 1.0366 1.0683 1.0683 1.1044 1.1044 1.1774 1.1774 5.9366 5.9366 6.2690 6.2690 6.7422 6.7422 6.9630 6.9630 7.1956 7.1956 7.3977 7.3977 8.5488 8.5488 9.0570 9.0570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1879-0.5727 ( 22550 PWs) bands (ev): -20.4089 -20.4089 -20.4089 -20.4089 -15.8004 -15.8004 -15.8004 -15.8004 -15.4019 -15.4019 -15.4019 -15.4019 -14.9811 -14.9811 -14.9811 -14.9811 -13.7114 -13.7114 -13.7114 -13.7114 -9.0808 -9.0808 -9.0807 -9.0807 -7.8025 -7.8025 -7.8022 -7.8022 -5.8406 -5.8406 -5.8367 -5.8367 -4.6533 -4.6533 -4.6154 -4.6154 -4.0837 -4.0837 -4.0645 -4.0645 -3.5254 -3.5254 -3.3329 -3.3329 -3.1897 -3.1897 -2.9855 -2.9855 -1.9659 -1.9659 -1.9472 -1.9472 -1.5815 -1.5815 -1.5813 -1.5813 -1.2481 -1.2481 -1.2422 -1.2422 -1.1769 -1.1769 -1.1763 -1.1763 0.4246 0.4246 0.4255 0.4255 0.8067 0.8067 0.8093 0.8093 0.9098 0.9098 0.9165 0.9165 1.0069 1.0069 1.0154 1.0154 1.1353 1.1353 1.1368 1.1368 6.0717 6.0717 6.0747 6.0747 6.8609 6.8609 6.8626 6.8626 7.3036 7.3036 7.3043 7.3043 8.8037 8.8037 8.8131 8.8131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1879-0.2864 ( 22513 PWs) bands (ev): -20.4344 -20.4344 -20.3835 -20.3835 -15.8228 -15.8228 -15.7668 -15.7668 -15.4114 -15.4114 -15.3858 -15.3858 -15.0085 -15.0085 -14.9740 -14.9740 -13.7279 -13.7279 -13.6943 -13.6943 -9.0971 -9.0971 -9.0614 -9.0614 -7.8249 -7.8249 -7.7883 -7.7883 -5.8175 -5.8175 -5.7918 -5.7918 -4.7684 -4.7684 -4.5917 -4.5917 -4.3716 -4.3716 -3.7431 -3.7431 -3.5147 -3.5147 -3.3126 -3.3126 -3.1660 -3.1660 -2.9674 -2.9674 -2.0657 -2.0657 -1.9638 -1.9638 -1.6773 -1.6773 -1.4552 -1.4552 -1.3143 -1.3143 -1.2353 -1.2353 -1.1940 -1.1940 -1.0904 -1.0904 0.1944 0.1944 0.5375 0.5375 0.7588 0.7588 0.8669 0.8669 0.9307 0.9307 0.9746 0.9746 1.0366 1.0366 1.0683 1.0683 1.1044 1.1044 1.1774 1.1774 5.9366 5.9366 6.2690 6.2690 6.7422 6.7422 6.9630 6.9630 7.1956 7.1956 7.3977 7.3977 8.5488 8.5488 9.0570 9.0570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1448 0.2433 ( 22510 PWs) bands (ev): -20.4441 -20.4441 -20.3731 -20.3731 -15.8625 -15.8625 -15.7535 -15.7535 -15.4001 -15.4001 -15.3926 -15.3926 -14.9812 -14.9812 -14.9713 -14.9713 -13.7357 -13.7357 -13.6884 -13.6884 -9.1038 -9.1038 -9.0564 -9.0564 -7.8161 -7.8161 -7.7785 -7.7785 -5.8732 -5.8732 -5.8204 -5.8204 -4.7057 -4.7057 -4.6380 -4.6380 -4.4531 -4.4531 -3.6022 -3.6022 -3.5087 -3.5087 -3.4212 -3.4212 -3.2298 -3.2298 -3.0098 -3.0098 -1.9352 -1.9352 -1.7800 -1.7800 -1.6805 -1.6805 -1.3701 -1.3701 -1.3323 -1.3323 -1.2309 -1.2309 -1.1837 -1.1837 -1.1808 -1.1808 0.2543 0.2543 0.6358 0.6358 0.7320 0.7320 0.7623 0.7623 0.7960 0.7960 0.9377 0.9377 0.9452 0.9452 1.0883 1.0883 1.1896 1.1896 1.2243 1.2243 5.9430 5.9430 6.3626 6.3626 6.7462 6.7462 7.0057 7.0057 7.2698 7.2698 7.2762 7.2762 8.8344 8.8344 9.1408 9.1408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1448 0.5296 ( 22495 PWs) bands (ev): -20.4340 -20.4340 -20.3838 -20.3838 -15.8372 -15.8372 -15.7583 -15.7583 -15.4144 -15.4144 -15.3841 -15.3841 -14.9891 -14.9891 -14.9826 -14.9826 -13.7297 -13.7297 -13.6952 -13.6952 -9.0968 -9.0968 -9.0616 -9.0616 -7.8148 -7.8148 -7.7878 -7.7878 -5.8376 -5.8376 -5.7921 -5.7921 -4.7483 -4.7483 -4.6171 -4.6171 -4.3803 -4.3803 -3.7790 -3.7790 -3.5139 -3.5139 -3.3437 -3.3437 -3.1746 -3.1746 -2.9961 -2.9961 -1.9603 -1.9603 -1.8599 -1.8599 -1.6543 -1.6543 -1.4754 -1.4754 -1.3030 -1.3030 -1.2235 -1.2235 -1.2071 -1.2071 -1.0721 -1.0721 0.2469 0.2469 0.5086 0.5086 0.7255 0.7255 0.7997 0.7997 0.8137 0.8137 0.9548 0.9548 0.9886 0.9886 1.0460 1.0460 1.1859 1.1859 1.2504 1.2504 5.9424 5.9424 6.2615 6.2615 6.7802 6.7802 7.0035 7.0035 7.1426 7.1426 7.3681 7.3681 8.5630 8.5630 9.1332 9.1332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1448-0.3294 ( 22506 PWs) bands (ev): -20.4100 -20.4100 -20.4084 -20.4084 -15.7921 -15.7921 -15.7825 -15.7825 -15.4236 -15.4236 -15.3810 -15.3810 -14.9963 -14.9963 -14.9949 -14.9949 -13.7189 -13.7189 -13.7068 -13.7068 -9.0860 -9.0860 -9.0706 -9.0706 -7.8061 -7.8061 -7.8043 -7.8043 -5.7973 -5.7973 -5.7670 -5.7670 -4.7160 -4.7160 -4.7011 -4.7011 -4.1243 -4.1243 -4.1018 -4.1018 -3.4175 -3.4175 -3.3741 -3.3741 -3.1165 -3.1165 -2.9831 -2.9831 -2.0204 -2.0204 -1.8935 -1.8935 -1.6554 -1.6554 -1.5140 -1.5140 -1.3269 -1.3269 -1.2135 -1.2135 -1.1778 -1.1778 -1.0191 -1.0191 0.3151 0.3151 0.3348 0.3348 0.7359 0.7359 0.7821 0.7821 0.8758 0.8758 0.8953 0.8953 1.0247 1.0247 1.0579 1.0579 1.1871 1.1871 1.2634 1.2634 6.0093 6.0093 6.0960 6.0960 6.8303 6.8303 6.9773 6.9773 7.0811 7.0811 7.4021 7.4021 8.5670 8.5670 8.7210 8.7210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1155 0.1216 ( 22515 PWs) bands (ev): -20.4438 -20.4438 -20.3734 -20.3734 -15.8407 -15.8407 -15.7594 -15.7594 -15.4159 -15.4159 -15.3797 -15.3797 -15.0036 -15.0036 -14.9743 -14.9743 -13.7288 -13.7288 -13.6856 -13.6856 -9.0995 -9.0995 -9.0546 -9.0546 -7.8174 -7.8174 -7.7806 -7.7806 -5.8440 -5.8440 -5.7895 -5.7895 -4.7935 -4.7935 -4.6009 -4.6009 -4.4573 -4.4573 -3.6175 -3.6175 -3.5639 -3.5639 -3.2926 -3.2926 -3.1494 -3.1494 -3.0375 -3.0375 -2.1103 -2.1103 -1.9183 -1.9183 -1.7100 -1.7100 -1.3542 -1.3542 -1.3263 -1.3263 -1.2212 -1.2212 -1.1401 -1.1401 -1.0890 -1.0890 0.1609 0.1609 0.6114 0.6114 0.7400 0.7400 0.8129 0.8129 0.8541 0.8541 1.0162 1.0162 1.0560 1.0560 1.0884 1.0884 1.1347 1.1347 1.1797 1.1797 5.9555 5.9555 6.3098 6.3098 6.7466 6.7466 7.0005 7.0005 7.1502 7.1502 7.4097 7.4097 8.8115 8.8115 8.9193 8.9193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1155 0.4080 ( 22496 PWs) bands (ev): -20.4336 -20.4336 -20.3834 -20.3834 -15.8405 -15.8405 -15.7684 -15.7684 -15.4058 -15.4058 -15.3986 -15.3986 -14.9823 -14.9823 -14.9755 -14.9755 -13.7246 -13.7246 -13.6905 -13.6905 -9.0951 -9.0951 -9.0613 -9.0613 -7.8087 -7.8087 -7.7818 -7.7818 -5.8724 -5.8724 -5.8351 -5.8351 -4.6880 -4.6880 -4.6061 -4.6061 -4.3724 -4.3724 -3.7338 -3.7338 -3.5343 -3.5343 -3.3639 -3.3639 -3.1877 -3.1877 -3.0026 -3.0026 -2.0352 -2.0352 -1.8882 -1.8882 -1.6740 -1.6740 -1.4578 -1.4578 -1.2864 -1.2864 -1.2358 -1.2358 -1.1456 -1.1456 -1.1118 -1.1118 0.3034 0.3034 0.5706 0.5706 0.7485 0.7485 0.8009 0.8009 0.8530 0.8530 0.9419 0.9419 1.0112 1.0112 1.0511 1.0511 1.1517 1.1517 1.1721 1.1721 5.9353 5.9353 6.2334 6.2334 6.7911 6.7911 6.9540 6.9540 7.3134 7.3134 7.3210 7.3210 8.8236 8.8236 9.1116 9.1116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1155-0.4511 ( 22487 PWs) bands (ev): -20.4093 -20.4093 -20.4083 -20.4083 -15.8044 -15.8044 -15.7828 -15.7828 -15.4208 -15.4208 -15.3907 -15.3907 -14.9991 -14.9991 -14.9780 -14.9780 -13.7119 -13.7119 -13.7040 -13.7040 -9.0816 -9.0816 -9.0731 -9.0731 -7.8002 -7.8002 -7.7983 -7.7983 -5.8305 -5.8305 -5.8126 -5.8126 -4.6984 -4.6984 -4.6391 -4.6391 -4.1432 -4.1432 -4.0551 -4.0551 -3.4735 -3.4735 -3.3681 -3.3681 -3.1142 -3.1142 -2.9773 -2.9773 -2.0437 -2.0437 -1.9625 -1.9625 -1.6407 -1.6407 -1.5558 -1.5558 -1.3271 -1.3271 -1.1540 -1.1540 -1.1280 -1.1280 -1.0797 -1.0797 0.3291 0.3291 0.3977 0.3977 0.7567 0.7567 0.8198 0.8198 0.8395 0.8395 0.9267 0.9267 1.0380 1.0380 1.0731 1.0731 1.1604 1.1604 1.2112 1.2112 5.9755 5.9755 6.0781 6.0781 6.8452 6.8452 6.9032 6.9032 7.2050 7.2050 7.4321 7.4321 8.7264 8.7264 8.9750 8.9750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1155-0.1647 ( 22511 PWs) bands (ev): -20.4336 -20.4336 -20.3842 -20.3842 -15.8114 -15.8114 -15.7666 -15.7666 -15.4249 -15.4249 -15.3779 -15.3779 -15.0166 -15.0166 -14.9810 -14.9810 -13.7215 -13.7215 -13.6937 -13.6937 -9.0916 -9.0916 -9.0608 -9.0608 -7.8156 -7.8156 -7.7904 -7.7904 -5.8033 -5.8033 -5.7626 -5.7626 -4.7924 -4.7924 -4.6402 -4.6402 -4.3734 -4.3734 -3.8128 -3.8128 -3.4982 -3.4982 -3.2879 -3.2879 -3.1088 -3.1088 -2.9749 -2.9749 -2.1368 -2.1368 -1.9618 -1.9618 -1.7400 -1.7400 -1.4148 -1.4148 -1.3355 -1.3355 -1.1839 -1.1839 -1.1277 -1.1277 -1.0330 -1.0330 0.1306 0.1306 0.5053 0.5053 0.7546 0.7546 0.7944 0.7944 0.8884 0.8884 0.9670 0.9670 1.0736 1.0736 1.1163 1.1163 1.1560 1.1560 1.2156 1.2156 5.9692 5.9692 6.1748 6.1748 6.7897 6.7897 6.9814 6.9814 7.0919 7.0919 7.4566 7.4566 8.4947 8.4947 9.1210 9.1212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6653 0.4865 ( 22476 PWs) bands (ev): -20.4435 -20.4435 -20.3737 -20.3737 -15.8161 -15.8161 -15.7668 -15.7668 -15.4236 -15.4236 -15.3751 -15.3751 -15.0271 -15.0271 -14.9773 -14.9773 -13.7217 -13.7217 -13.6832 -13.6832 -9.0947 -9.0947 -9.0534 -9.0534 -7.8187 -7.8187 -7.7827 -7.7827 -5.8070 -5.8070 -5.7589 -5.7589 -4.8450 -4.8450 -4.6160 -4.6160 -4.4611 -4.4611 -3.6671 -3.6671 -3.5293 -3.5293 -3.2416 -3.2416 -3.0618 -3.0618 -3.0213 -3.0213 -2.2753 -2.2753 -2.0220 -2.0220 -1.7651 -1.7651 -1.3340 -1.3340 -1.3338 -1.3338 -1.1910 -1.1910 -1.0739 -1.0739 -1.0368 -1.0368 0.0490 0.0490 0.5933 0.5933 0.7189 0.7189 0.8179 0.8179 0.9494 0.9494 1.0384 1.0384 1.0712 1.0712 1.0746 1.0746 1.1637 1.1637 1.2329 1.2329 5.9752 5.9752 6.2495 6.2495 6.7141 6.7141 7.0440 7.0440 7.0610 7.0610 7.5106 7.5106 8.8092 8.8092 8.8393 8.8394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6653 0.7729 ( 22521 PWs) bands (ev): -20.4332 -20.4332 -20.3838 -20.3838 -15.8138 -15.8138 -15.7777 -15.7777 -15.4225 -15.4225 -15.3864 -15.3864 -15.0095 -15.0095 -14.9738 -14.9738 -13.7164 -13.7164 -13.6891 -13.6891 -9.0898 -9.0898 -9.0606 -9.0606 -7.8095 -7.8095 -7.7844 -7.7844 -5.8395 -5.8395 -5.8068 -5.8068 -4.7503 -4.7503 -4.6090 -4.6090 -4.3705 -4.3705 -3.7617 -3.7617 -3.5101 -3.5101 -3.2947 -3.2947 -3.1480 -3.1480 -2.9821 -2.9821 -2.1816 -2.1816 -2.0206 -2.0206 -1.7281 -1.7281 -1.4082 -1.4082 -1.3482 -1.3482 -1.1343 -1.1343 -1.1268 -1.1268 -1.0550 -1.0550 0.1918 0.1918 0.5496 0.5496 0.7646 0.7646 0.8303 0.8303 0.9327 0.9327 0.9652 0.9652 1.0537 1.0537 1.0769 1.0769 1.1396 1.1396 1.1745 1.1745 5.9687 5.9687 6.1427 6.1427 6.7898 6.7898 6.9374 6.9374 7.2145 7.2145 7.4638 7.4638 8.7252 8.7252 9.0926 9.0926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6653-0.0862 ( 22470 PWs) bands (ev): -20.4084 -20.4084 -20.4084 -20.4084 -15.8001 -15.8001 -15.8001 -15.8001 -15.4091 -15.4091 -15.4091 -15.4091 -14.9814 -14.9814 -14.9814 -14.9814 -13.7030 -13.7030 -13.7030 -13.7030 -9.0764 -9.0764 -9.0764 -9.0764 -7.7932 -7.7932 -7.7932 -7.7932 -5.8605 -5.8605 -5.8605 -5.8605 -4.6337 -4.6337 -4.6337 -4.6337 -4.0785 -4.0785 -4.0785 -4.0785 -3.4481 -3.4481 -3.4481 -3.4481 -3.0409 -3.0409 -3.0409 -3.0409 -2.0547 -2.0547 -2.0547 -2.0547 -1.5933 -1.5933 -1.5933 -1.5933 -1.2770 -1.2770 -1.2770 -1.2770 -1.0669 -1.0669 -1.0669 -1.0669 0.4324 0.4324 0.4324 0.4324 0.8448 0.8448 0.8448 0.8448 0.8858 0.8858 0.8858 0.8858 1.0388 1.0388 1.0388 1.0388 1.1216 1.1216 1.1216 1.1216 6.0054 6.0054 6.0054 6.0054 6.8713 6.8713 6.8713 6.8713 7.3632 7.3632 7.3632 7.3632 9.0206 9.0206 9.0206 9.0206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.9943 ev ! total energy = -333.06139846 Ry Harris-Foulkes estimate = -333.06139846 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -204.40203102 Ry hartree contribution = 135.40498659 Ry xc contribution = -88.16785382 Ry ewald contribution = -175.89650021 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CsC2N5.save init_run : 10.82s CPU 11.02s WALL ( 1 calls) electrons : 291.50s CPU 294.10s WALL ( 1 calls) Called by init_run: wfcinit : 10.15s CPU 10.29s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 254.84s CPU 257.07s WALL ( 10 calls) sum_band : 34.42s CPU 34.71s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.12s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.11s WALL ( 11 calls) newd : 2.12s CPU 2.12s WALL ( 11 calls) mix_rho : 0.09s CPU 0.09s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.76s CPU 0.72s WALL ( 756 calls) cegterg : 241.76s CPU 243.67s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.86s CPU 0.84s WALL ( 360 calls) addusdens : 0.13s CPU 0.14s WALL ( 10 calls) Called by *egterg: h_psi : 187.89s CPU 189.77s WALL ( 1602 calls) s_psi : 8.38s CPU 8.38s WALL ( 1602 calls) g_psi : 0.22s CPU 0.26s WALL ( 1206 calls) cdiaghg : 30.84s CPU 30.96s WALL ( 1566 calls) cegterg:over : 8.62s CPU 8.64s WALL ( 1206 calls) cegterg:upda : 7.07s CPU 6.97s WALL ( 1206 calls) cegterg:last : 2.63s CPU 2.63s WALL ( 360 calls) cdiaghg:chol : 1.42s CPU 1.41s WALL ( 1566 calls) cdiaghg:inve : 1.01s CPU 0.97s WALL ( 1566 calls) cdiaghg:para : 1.84s CPU 2.01s WALL ( 3132 calls) Called by h_psi: h_psi:vloc : 165.33s CPU 167.12s WALL ( 1602 calls) h_psi:vnl : 22.24s CPU 22.34s WALL ( 1602 calls) add_vuspsi : 11.88s CPU 12.00s WALL ( 1602 calls) General routines calbec : 13.82s CPU 13.82s WALL ( 1962 calls) fft : 0.32s CPU 0.31s WALL ( 325 calls) ffts : 0.04s CPU 0.07s WALL ( 84 calls) fftw : 186.59s CPU 188.39s WALL ( 480604 calls) interpolate : 0.15s CPU 0.16s WALL ( 84 calls) Parallel routines fft_scatter : 86.18s CPU 87.85s WALL ( 481013 calls) PWSCF : 5m15.86s CPU 5m24.39s WALL This run was terminated on: 4:30: 8 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=