Program PWSCF v.5.4.0 starts on 21Mar2017 at 21:39:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 88 23 7 7290 1000 176 Max 89 24 8 7297 1035 184 Sum 6363 1717 535 525089 73209 12949 bravais-lattice index = 14 lattice parameter (alat) = 15.8762 a.u. unit-cell volume = 1925.4763 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 639.0000 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)= 15.876221 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.066408 celldm(5)= -0.066408 celldm(6)= -0.867184 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.867184 0.497987 0.000000 ) a(3) = ( -0.066408 -0.248994 0.966226 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.741379 0.517477 ) b(2) = ( 0.000000 2.008084 0.517477 ) b(3) = ( 0.000000 0.000000 1.034955 ) 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 Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Hg 12.00 200.59000 Hg( 1.00) Cd 12.00 112.41100 Cd( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 84 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3449849), wk = 0.0185185 k( 3) = ( 0.0000000 0.3346806 0.0862462), wk = 0.0092593 k( 4) = ( 0.0000000 0.3346806 0.4312312), wk = 0.0092593 k( 5) = ( 0.0000000 0.3346806 -0.2587387), wk = 0.0092593 k( 6) = ( 0.0000000 0.6693612 0.1724925), wk = 0.0185185 k( 7) = ( 0.0000000 0.6693612 0.5174774), wk = 0.0185185 k( 8) = ( 0.0000000 -1.0040418 -0.2587387), wk = 0.0046296 k( 9) = ( 0.0000000 -1.0040418 0.0862462), wk = 0.0092593 k( 10) = ( 0.1666667 0.2902298 0.0862462), wk = 0.0092593 k( 11) = ( 0.1666667 0.2902298 0.4312312), wk = 0.0092593 k( 12) = ( 0.1666667 0.2902298 -0.2587387), wk = 0.0092593 k( 13) = ( 0.1666667 0.6249104 0.1724925), wk = 0.0185185 k( 14) = ( 0.1666667 0.6249104 0.5174774), wk = 0.0185185 k( 15) = ( 0.1666667 0.9595910 0.2587387), wk = 0.0092593 k( 16) = ( 0.1666667 0.9595910 0.6037237), wk = 0.0092593 k( 17) = ( 0.1666667 0.9595910 -0.0862462), wk = 0.0092593 k( 18) = ( 0.1666667 -0.7138120 -0.1724925), wk = 0.0185185 k( 19) = ( 0.1666667 -0.7138120 -0.5174774), wk = 0.0185185 k( 20) = ( 0.1666667 -0.3791314 -0.0862462), wk = 0.0092593 k( 21) = ( 0.1666667 -0.3791314 0.2587387), wk = 0.0092593 k( 22) = ( 0.1666667 -0.3791314 -0.4312312), wk = 0.0092593 k( 23) = ( 0.1666667 -0.0444508 0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.0444508 0.3449849), wk = 0.0185185 k( 25) = ( 0.3333333 0.5804596 0.1724925), wk = 0.0185185 k( 26) = ( 0.3333333 0.5804596 0.5174774), wk = 0.0185185 k( 27) = ( 0.3333333 0.9151402 0.2587387), wk = 0.0092593 k( 28) = ( 0.3333333 0.9151402 0.6037237), wk = 0.0092593 k( 29) = ( 0.3333333 0.9151402 -0.0862462), wk = 0.0092593 k( 30) = ( 0.3333333 1.2498208 0.3449849), wk = 0.0185185 k( 31) = ( 0.3333333 1.2498208 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.4235822 -0.0862462), wk = 0.0092593 k( 33) = ( 0.3333333 -0.4235822 0.2587387), wk = 0.0092593 k( 34) = ( 0.3333333 -0.4235822 -0.4312312), wk = 0.0092593 k( 35) = ( 0.3333333 -0.0889016 -0.0000000), wk = 0.0185185 k( 36) = ( 0.3333333 -0.0889016 0.3449849), wk = 0.0185185 k( 37) = ( 0.3333333 0.2457790 0.0862462), wk = 0.0092593 k( 38) = ( 0.3333333 0.2457790 0.4312312), wk = 0.0092593 k( 39) = ( 0.3333333 0.2457790 -0.2587387), wk = 0.0092593 k( 40) = ( -0.5000000 -0.8706893 -0.2587387), wk = 0.0046296 k( 41) = ( -0.5000000 -0.8706893 0.0862462), wk = 0.0092593 k( 42) = ( -0.5000000 -0.5360087 -0.1724925), wk = 0.0185185 k( 43) = ( -0.5000000 -0.5360087 -0.5174774), wk = 0.0185185 k( 44) = ( -0.5000000 -0.2013281 -0.0862462), wk = 0.0092593 k( 45) = ( -0.5000000 -0.2013281 0.2587387), wk = 0.0092593 k( 46) = ( -0.5000000 -0.2013281 -0.4312312), wk = 0.0092593 k( 47) = ( -0.5000000 -1.8747311 -0.5174774), wk = 0.0092593 k( 48) = ( -0.5000000 -1.8747311 -0.1724925), wk = 0.0185185 k( 49) = ( 0.0000000 -0.3346806 0.0862462), wk = 0.0092593 k( 50) = ( 0.0000000 -0.3346806 0.4312312), wk = 0.0092593 k( 51) = ( 0.0000000 -0.3346806 -0.2587387), wk = 0.0092593 k( 52) = ( 0.0000000 -0.6693612 0.1724925), wk = 0.0185185 k( 53) = ( 0.0000000 1.0040418 -0.2587387), wk = 0.0046296 k( 54) = ( 0.0000000 1.0040418 0.0862462), wk = 0.0092593 k( 55) = ( -0.1666667 -0.2902298 0.0862462), wk = 0.0092593 k( 56) = ( -0.1666667 -0.2902298 0.4312312), wk = 0.0092593 k( 57) = ( -0.1666667 -0.2902298 -0.2587387), wk = 0.0092593 k( 58) = ( -0.1666667 -0.6249104 0.1724925), wk = 0.0185185 k( 59) = ( -0.1666667 -0.9595910 0.2587387), wk = 0.0092593 k( 60) = ( -0.1666667 -0.9595910 0.6037237), wk = 0.0092593 k( 61) = ( -0.1666667 -0.9595910 -0.0862462), wk = 0.0092593 k( 62) = ( -0.1666667 0.7138120 -0.1724925), wk = 0.0185185 k( 63) = ( -0.1666667 0.3791314 -0.0862462), wk = 0.0092593 k( 64) = ( -0.1666667 0.3791314 0.2587387), wk = 0.0092593 k( 65) = ( -0.1666667 0.3791314 -0.4312312), wk = 0.0092593 k( 66) = ( -0.1666667 0.0444508 0.3449849), wk = 0.0185185 k( 67) = ( -0.3333333 -0.5804596 0.1724925), wk = 0.0185185 k( 68) = ( -0.3333333 -0.9151402 0.2587387), wk = 0.0092593 k( 69) = ( -0.3333333 -0.9151402 0.6037237), wk = 0.0092593 k( 70) = ( -0.3333333 -0.9151402 -0.0862462), wk = 0.0092593 k( 71) = ( -0.3333333 -1.2498208 0.3449849), wk = 0.0185185 k( 72) = ( -0.3333333 0.4235822 -0.0862462), wk = 0.0092593 k( 73) = ( -0.3333333 0.4235822 0.2587387), wk = 0.0092593 k( 74) = ( -0.3333333 0.4235822 -0.4312312), wk = 0.0092593 k( 75) = ( -0.3333333 0.0889016 0.3449849), wk = 0.0185185 k( 76) = ( -0.3333333 -0.2457790 0.0862462), wk = 0.0092593 k( 77) = ( -0.3333333 -0.2457790 0.4312312), wk = 0.0092593 k( 78) = ( -0.3333333 -0.2457790 -0.2587387), wk = 0.0092593 k( 79) = ( 0.5000000 0.8706893 -0.2587387), wk = 0.0046296 k( 80) = ( 0.5000000 0.8706893 0.0862462), wk = 0.0092593 k( 81) = ( 0.5000000 0.5360087 -0.1724925), wk = 0.0185185 k( 82) = ( 0.5000000 0.2013281 -0.0862462), wk = 0.0092593 k( 83) = ( 0.5000000 0.2013281 0.2587387), wk = 0.0092593 k( 84) = ( 0.5000000 0.2013281 -0.4312312), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0092593 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0092593 k( 5) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0092593 k( 6) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0046296 k( 9) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0092593 k( 10) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0092593 k( 11) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0092593 k( 12) = ( 0.1666667 -0.0000000 -0.3333333), wk = 0.0092593 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 14) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 15) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0092593 k( 16) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0092593 k( 17) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0092593 k( 18) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0185185 k( 19) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0185185 k( 20) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0092593 k( 21) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0092593 k( 22) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0092593 k( 23) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 25) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0185185 k( 26) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0185185 k( 27) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0092593 k( 28) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0092593 k( 29) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0092593 k( 30) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 31) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0185185 k( 32) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0092593 k( 33) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0092593 k( 34) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0092593 k( 35) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0185185 k( 36) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 37) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0092593 k( 38) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0092593 k( 39) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0092593 k( 40) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0046296 k( 41) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0092593 k( 42) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0185185 k( 43) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0185185 k( 44) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0092593 k( 45) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0092593 k( 46) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0092593 k( 47) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 48) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 k( 49) = ( 0.0000000 -0.1666667 0.1666667), wk = 0.0092593 k( 50) = ( 0.0000000 -0.1666667 0.5000000), wk = 0.0092593 k( 51) = ( 0.0000000 -0.1666667 -0.1666667), wk = 0.0092593 k( 52) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0185185 k( 53) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0046296 k( 54) = ( 0.0000000 0.5000000 -0.1666667), wk = 0.0092593 k( 55) = ( -0.1666667 0.0000000 0.1666667), wk = 0.0092593 k( 56) = ( -0.1666667 0.0000000 0.5000000), wk = 0.0092593 k( 57) = ( -0.1666667 0.0000000 -0.1666667), wk = 0.0092593 k( 58) = ( -0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 59) = ( -0.1666667 -0.3333333 0.5000000), wk = 0.0092593 k( 60) = ( -0.1666667 -0.3333333 0.8333333), wk = 0.0092593 k( 61) = ( -0.1666667 -0.3333333 0.1666667), wk = 0.0092593 k( 62) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.0185185 k( 63) = ( -0.1666667 0.3333333 -0.1666667), wk = 0.0092593 k( 64) = ( -0.1666667 0.3333333 0.1666667), wk = 0.0092593 k( 65) = ( -0.1666667 0.3333333 -0.5000000), wk = 0.0092593 k( 66) = ( -0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 67) = ( -0.3333333 0.0000000 0.3333333), wk = 0.0185185 k( 68) = ( -0.3333333 -0.1666667 0.5000000), wk = 0.0092593 k( 69) = ( -0.3333333 -0.1666667 0.8333333), wk = 0.0092593 k( 70) = ( -0.3333333 -0.1666667 0.1666667), wk = 0.0092593 k( 71) = ( -0.3333333 -0.3333333 0.6666667), wk = 0.0185185 k( 72) = ( -0.3333333 0.5000000 -0.1666667), wk = 0.0092593 k( 73) = ( -0.3333333 0.5000000 0.1666667), wk = 0.0092593 k( 74) = ( -0.3333333 0.5000000 -0.5000000), wk = 0.0092593 k( 75) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 76) = ( -0.3333333 0.1666667 0.1666667), wk = 0.0092593 k( 77) = ( -0.3333333 0.1666667 0.5000000), wk = 0.0092593 k( 78) = ( -0.3333333 0.1666667 -0.1666667), wk = 0.0092593 k( 79) = ( 0.5000000 0.0000000 -0.5000000), wk = 0.0046296 k( 80) = ( 0.5000000 0.0000000 -0.1666667), wk = 0.0092593 k( 81) = ( 0.5000000 -0.1666667 -0.3333333), wk = 0.0185185 k( 82) = ( 0.5000000 -0.3333333 -0.1666667), wk = 0.0092593 k( 83) = ( 0.5000000 -0.3333333 0.1666667), wk = 0.0092593 k( 84) = ( 0.5000000 -0.3333333 -0.5000000), wk = 0.0092593 Dense grid: 525089 G-vectors FFT dimensions: ( 128, 128, 128) Smooth grid: 73209 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 266, 58) NL pseudopotentials 0.41 Mb ( 133, 204) Each V/rho on FFT grid 0.50 Mb ( 32768) Each G-vector array 0.06 Mb ( 7293) G-vector shells 0.03 Mb ( 3315) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.94 Mb ( 266, 232) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.36 Mb ( 204, 2, 58) Arrays for rho mixing 4.00 Mb ( 32768, 8) Initial potential from superposition of free atoms starting charge 47.99593, renormalised to 48.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 15.1 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 39.7 secs total energy = -282.70956937 Ry Harris-Foulkes estimate = -283.15769221 Ry estimated scf accuracy < 0.56626739 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 4.0 total cpu time spent up to now is 76.9 secs total energy = -282.90897955 Ry Harris-Foulkes estimate = -283.56798616 Ry estimated scf accuracy < 1.59502315 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 2.3 total cpu time spent up to now is 105.3 secs total energy = -283.09055200 Ry Harris-Foulkes estimate = -283.11716158 Ry estimated scf accuracy < 0.08517936 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-04, avg # of iterations = 3.1 total cpu time spent up to now is 133.0 secs total energy = -283.08441151 Ry Harris-Foulkes estimate = -283.11920021 Ry estimated scf accuracy < 0.26679920 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-04, avg # of iterations = 1.0 total cpu time spent up to now is 157.5 secs total energy = -283.08752665 Ry Harris-Foulkes estimate = -283.12315193 Ry estimated scf accuracy < 0.53158445 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-04, avg # of iterations = 1.0 total cpu time spent up to now is 180.3 secs total energy = -283.10303635 Ry Harris-Foulkes estimate = -283.10783795 Ry estimated scf accuracy < 0.02821422 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-05, avg # of iterations = 4.3 total cpu time spent up to now is 209.0 secs total energy = -283.10040845 Ry Harris-Foulkes estimate = -283.11670623 Ry estimated scf accuracy < 0.21707935 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-05, avg # of iterations = 1.0 total cpu time spent up to now is 231.4 secs total energy = -283.10786236 Ry Harris-Foulkes estimate = -283.10936565 Ry estimated scf accuracy < 0.01553944 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-05, avg # of iterations = 1.0 total cpu time spent up to now is 255.4 secs total energy = -283.10806983 Ry Harris-Foulkes estimate = -283.10981241 Ry estimated scf accuracy < 0.03181737 Ry iteration # 10 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-05, avg # of iterations = 1.0 total cpu time spent up to now is 277.8 secs total energy = -283.10876232 Ry Harris-Foulkes estimate = -283.10888523 Ry estimated scf accuracy < 0.00031603 Ry iteration # 11 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-07, avg # of iterations = 5.8 total cpu time spent up to now is 315.1 secs total energy = -283.10892169 Ry Harris-Foulkes estimate = -283.10895223 Ry estimated scf accuracy < 0.00008270 Ry iteration # 12 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 2.6 total cpu time spent up to now is 342.3 secs total energy = -283.10893358 Ry Harris-Foulkes estimate = -283.10893615 Ry estimated scf accuracy < 0.00000875 Ry iteration # 13 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-08, avg # of iterations = 4.4 total cpu time spent up to now is 375.8 secs total energy = -283.10893655 Ry Harris-Foulkes estimate = -283.10893695 Ry estimated scf accuracy < 0.00000230 Ry iteration # 14 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-09, avg # of iterations = 1.6 total cpu time spent up to now is 398.8 secs total energy = -283.10893679 Ry Harris-Foulkes estimate = -283.10893682 Ry estimated scf accuracy < 0.00000023 Ry iteration # 15 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-10, avg # of iterations = 3.5 total cpu time spent up to now is 428.4 secs total energy = -283.10893678 Ry Harris-Foulkes estimate = -283.10893693 Ry estimated scf accuracy < 0.00000226 Ry iteration # 16 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-10, avg # of iterations = 1.0 total cpu time spent up to now is 452.1 secs total energy = -283.10893686 Ry Harris-Foulkes estimate = -283.10893687 Ry estimated scf accuracy < 0.00000021 Ry iteration # 17 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-10, avg # of iterations = 1.0 total cpu time spent up to now is 474.3 secs total energy = -283.10893685 Ry Harris-Foulkes estimate = -283.10893689 Ry estimated scf accuracy < 0.00000042 Ry iteration # 18 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-10, avg # of iterations = 1.0 total cpu time spent up to now is 496.4 secs total energy = -283.10893686 Ry Harris-Foulkes estimate = -283.10893687 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-11, avg # of iterations = 1.1 total cpu time spent up to now is 519.0 secs total energy = -283.10893686 Ry Harris-Foulkes estimate = -283.10893687 Ry estimated scf accuracy < 0.00000013 Ry iteration # 20 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-11, avg # of iterations = 1.0 total cpu time spent up to now is 541.6 secs total energy = -283.10893686 Ry Harris-Foulkes estimate = -283.10893687 Ry estimated scf accuracy < 0.00000014 Ry iteration # 21 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-11, avg # of iterations = 1.0 total cpu time spent up to now is 564.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9205 PWs) bands (ev): -11.7623 -11.7623 -11.3238 -11.3238 -11.3142 -11.3142 -11.2804 -11.2804 -7.9966 -7.9966 -7.9688 -7.9688 -7.3093 -7.3093 -7.2727 -7.2727 -7.2685 -7.2685 -7.1964 -7.1964 -7.1707 -7.1707 -5.5213 -5.5213 -5.4435 -5.4435 -5.4380 -5.4380 -4.1837 -4.1837 -1.6171 -1.6171 -1.5608 -1.5608 -1.4752 -1.4752 -1.2995 -1.2995 -1.0240 -1.0240 -0.8709 -0.8709 -0.8489 -0.8489 -0.7946 -0.7946 -0.3943 -0.3943 -0.3532 -0.3532 -0.2929 -0.2929 -0.0769 -0.0769 2.5815 2.5815 3.7662 3.7662 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 0.0340 0.0340 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3450 ( 9198 PWs) bands (ev): -11.7378 -11.7374 -11.3880 -11.3877 -11.3186 -11.3185 -11.2411 -11.2401 -7.9966 -7.9966 -7.9687 -7.9687 -7.3094 -7.3094 -7.2725 -7.2725 -7.2685 -7.2683 -7.1974 -7.1907 -7.1750 -7.1739 -5.5202 -5.5100 -5.4563 -5.4524 -5.4415 -5.4406 -4.0982 -4.0956 -1.8069 -1.7950 -1.6011 -1.5880 -1.5296 -1.5237 -1.3713 -1.3654 -0.9399 -0.9209 -0.8376 -0.8289 -0.7900 -0.7657 -0.7112 -0.6807 -0.4078 -0.3968 -0.3687 -0.3488 -0.2812 -0.2713 -0.1330 -0.1310 2.7048 2.7133 3.6921 3.6935 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 0.0864 0.0405 0.0053 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3347 0.0862 ( 9196 PWs) bands (ev): -11.7017 -11.7014 -11.3264 -11.3239 -11.3149 -11.3132 -11.2688 -11.2670 -7.9924 -7.9924 -7.9694 -7.9694 -7.3011 -7.3011 -7.2774 -7.2774 -7.2679 -7.2677 -7.2039 -7.2001 -7.1518 -7.1508 -5.5323 -5.5254 -5.4389 -5.4383 -5.4146 -5.4138 -4.1247 -4.1245 -1.7975 -1.7521 -1.6936 -1.6824 -1.6023 -1.5667 -1.3350 -1.3296 -1.2383 -1.2319 -0.8671 -0.8502 -0.8286 -0.8118 -0.4808 -0.4656 -0.4167 -0.4022 -0.3753 -0.3555 -0.3411 -0.3250 -0.2549 -0.2514 2.7640 2.7660 3.8821 3.8920 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 0.9531 0.8693 0.1542 0.0589 0.0086 0.0020 0.0007 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3347 0.4312 ( 9176 PWs) bands (ev): -11.6751 -11.6748 -11.3825 -11.3822 -11.3175 -11.3171 -11.2380 -11.2369 -7.9923 -7.9923 -7.9693 -7.9693 -7.3011 -7.3011 -7.2773 -7.2773 -7.2677 -7.2676 -7.2023 -7.1985 -7.1561 -7.1549 -5.5282 -5.5206 -5.4510 -5.4500 -5.4179 -5.4167 -4.0501 -4.0497 -1.8269 -1.8067 -1.6832 -1.6604 -1.5331 -1.5128 -1.4303 -1.3984 -1.3015 -1.2791 -0.9086 -0.9048 -0.8070 -0.8010 -0.5260 -0.5128 -0.4101 -0.4019 -0.3627 -0.3507 -0.3158 -0.3000 -0.2080 -0.2053 2.8567 2.8619 3.7988 3.8067 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 0.9982 0.9953 0.1011 0.0579 0.0034 0.0014 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3347-0.2587 ( 9191 PWs) bands (ev): -11.6892 -11.6887 -11.3563 -11.3551 -11.3174 -11.3167 -11.2495 -11.2477 -7.9924 -7.9924 -7.9694 -7.9693 -7.3011 -7.3011 -7.2774 -7.2773 -7.2678 -7.2676 -7.2043 -7.1982 -7.1541 -7.1526 -5.5325 -5.5211 -5.4447 -5.4436 -5.4166 -5.4154 -4.0877 -4.0875 -1.8251 -1.7731 -1.7001 -1.6779 -1.5391 -1.5148 -1.4217 -1.3976 -1.2406 -1.2266 -0.8884 -0.8819 -0.8193 -0.8102 -0.4993 -0.4722 -0.4274 -0.4127 -0.3777 -0.3609 -0.3211 -0.3133 -0.2289 -0.2238 2.8164 2.8211 3.8332 3.8578 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 0.9875 0.9152 0.2855 0.1198 0.0102 0.0030 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6694 0.1725 ( 9160 PWs) bands (ev): -11.5541 -11.5537 -11.3237 -11.3186 -11.3113 -11.3078 -11.2787 -11.2746 -7.9850 -7.9850 -7.9707 -7.9707 -7.2869 -7.2868 -7.2834 -7.2833 -7.2665 -7.2663 -7.2138 -7.2093 -7.1178 -7.1157 -5.5519 -5.5431 -5.4394 -5.4380 -5.3627 -5.3572 -4.0200 -4.0160 -2.1579 -2.1075 -1.9920 -1.9211 -1.8990 -1.8610 -1.2407 -1.2230 -1.0506 -1.0303 -0.8303 -0.8135 -0.7510 -0.7447 -0.5576 -0.5339 -0.4799 -0.4705 -0.4580 -0.4307 -0.4060 -0.3874 -0.2644 -0.2474 2.9066 2.9079 3.4006 3.4074 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 0.9998 0.9990 0.9500 0.9047 0.7919 0.3380 0.0768 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6694 0.5175 ( 9164 PWs) bands (ev): -11.5385 -11.5382 -11.3441 -11.3440 -11.3142 -11.3124 -11.2681 -11.2655 -7.9850 -7.9850 -7.9707 -7.9706 -7.2869 -7.2868 -7.2834 -7.2834 -7.2664 -7.2664 -7.2126 -7.2096 -7.1205 -7.1189 -5.5503 -5.5438 -5.4456 -5.4443 -5.3641 -5.3599 -4.0015 -3.9987 -2.0705 -2.0216 -1.9344 -1.8770 -1.8594 -1.8222 -1.3249 -1.3106 -1.1263 -1.1204 -0.8525 -0.8362 -0.7950 -0.7814 -0.5930 -0.5669 -0.5022 -0.5006 -0.4680 -0.4589 -0.3200 -0.3046 -0.2758 -0.2644 2.9459 2.9477 3.3888 3.3907 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 0.9999 0.9899 0.9886 0.8875 0.8025 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.0040-0.2587 ( 9136 PWs) bands (ev): -11.4365 -11.4365 -11.3338 -11.3338 -11.3096 -11.3096 -11.3059 -11.3059 -7.9818 -7.9818 -7.9713 -7.9713 -7.2916 -7.2916 -7.2739 -7.2739 -7.2658 -7.2658 -7.2169 -7.2169 -7.1002 -7.1002 -5.5588 -5.5588 -5.4384 -5.4384 -5.3352 -5.3352 -3.9773 -3.9773 -2.3002 -2.3002 -2.0742 -2.0742 -1.9429 -1.9429 -1.1574 -1.1574 -0.9328 -0.9328 -0.9079 -0.9079 -0.6680 -0.6680 -0.5832 -0.5832 -0.5277 -0.5277 -0.4990 -0.4990 -0.3475 -0.3475 -0.2535 -0.2535 2.6355 2.6355 2.9220 2.9220 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 0.9984 0.9984 0.9872 0.9872 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.0040 0.0862 ( 9144 PWs) bands (ev): -11.4365 -11.4365 -11.3338 -11.3338 -11.3097 -11.3094 -11.3061 -11.3058 -7.9819 -7.9818 -7.9714 -7.9713 -7.2916 -7.2915 -7.2740 -7.2739 -7.2658 -7.2657 -7.2170 -7.2167 -7.1003 -7.1002 -5.5590 -5.5586 -5.4384 -5.4383 -5.3352 -5.3352 -3.9775 -3.9774 -2.2840 -2.2772 -2.0861 -2.0722 -1.9779 -1.9617 -1.1615 -1.1596 -0.9436 -0.9370 -0.8567 -0.8441 -0.6870 -0.6593 -0.6201 -0.6005 -0.5427 -0.5297 -0.4874 -0.4703 -0.3601 -0.3452 -0.2669 -0.2595 2.6354 2.6375 2.9190 2.9208 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 0.9995 0.9986 0.9705 0.9034 0.0028 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2902 0.0862 ( 9196 PWs) bands (ev): -11.7017 -11.7014 -11.3264 -11.3239 -11.3149 -11.3132 -11.2688 -11.2670 -7.9924 -7.9924 -7.9694 -7.9694 -7.3011 -7.3011 -7.2774 -7.2774 -7.2679 -7.2677 -7.2040 -7.2001 -7.1518 -7.1508 -5.5323 -5.5254 -5.4389 -5.4383 -5.4146 -5.4138 -4.1247 -4.1245 -1.7976 -1.7520 -1.6936 -1.6824 -1.6023 -1.5668 -1.3350 -1.3296 -1.2383 -1.2319 -0.8671 -0.8503 -0.8285 -0.8118 -0.4809 -0.4657 -0.4166 -0.4021 -0.3752 -0.3554 -0.3411 -0.3251 -0.2549 -0.2514 2.7640 2.7660 3.8820 3.8921 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 0.9533 0.8694 0.1533 0.0587 0.0086 0.0020 0.0007 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2902 0.4312 ( 9176 PWs) bands (ev): -11.6751 -11.6748 -11.3825 -11.3822 -11.3175 -11.3171 -11.2380 -11.2369 -7.9923 -7.9923 -7.9693 -7.9693 -7.3011 -7.3011 -7.2773 -7.2773 -7.2677 -7.2676 -7.2023 -7.1985 -7.1561 -7.1549 -5.5282 -5.5206 -5.4509 -5.4500 -5.4178 -5.4168 -4.0501 -4.0497 -1.8281 -1.8064 -1.6751 -1.6577 -1.5365 -1.5192 -1.4385 -1.4133 -1.2890 -1.2668 -0.9055 -0.9027 -0.8081 -0.8013 -0.5305 -0.5140 -0.4155 -0.4067 -0.3632 -0.3539 -0.3049 -0.2948 -0.2091 -0.2066 2.8583 2.8628 3.7887 3.8091 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 0.9987 0.9957 0.1434 0.0804 0.0036 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2902-0.2587 ( 9191 PWs) bands (ev): -11.6892 -11.6887 -11.3563 -11.3551 -11.3174 -11.3167 -11.2495 -11.2477 -7.9924 -7.9924 -7.9693 -7.9693 -7.3011 -7.3011 -7.2774 -7.2773 -7.2678 -7.2676 -7.2044 -7.1982 -7.1541 -7.1526 -5.5325 -5.5211 -5.4447 -5.4436 -5.4167 -5.4154 -4.0878 -4.0875 -1.8243 -1.7726 -1.7051 -1.6810 -1.5406 -1.5097 -1.4098 -1.3894 -1.2518 -1.2332 -0.8895 -0.8835 -0.8218 -0.8158 -0.4745 -0.4599 -0.4314 -0.4085 -0.3866 -0.3705 -0.3323 -0.3144 -0.2264 -0.2210 2.8149 2.8205 3.8457 3.8562 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 0.9271 0.8136 0.3497 0.0909 0.0195 0.0061 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6249 0.1725 ( 9152 PWs) bands (ev): -11.5586 -11.5584 -11.3197 -11.3158 -11.3004 -11.2998 -11.2863 -11.2825 -7.9850 -7.9850 -7.9707 -7.9707 -7.2869 -7.2868 -7.2834 -7.2833 -7.2665 -7.2663 -7.2133 -7.2101 -7.1165 -7.1150 -5.5507 -5.5445 -5.4371 -5.4362 -5.3612 -5.3573 -4.0257 -4.0228 -2.1623 -2.1267 -1.9980 -1.9678 -1.9060 -1.8945 -1.1868 -1.1837 -1.0506 -1.0453 -0.8038 -0.7922 -0.7216 -0.7124 -0.5346 -0.5203 -0.4947 -0.4863 -0.4665 -0.4382 -0.4286 -0.4049 -0.2466 -0.2402 2.8899 2.8907 3.4054 3.4109 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 0.9991 0.9973 0.9825 0.9682 0.8764 0.4692 0.3043 0.0709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6249 0.5175 ( 9164 PWs) bands (ev): -11.5435 -11.5435 -11.3440 -11.3440 -11.3001 -11.3001 -11.2745 -11.2745 -7.9850 -7.9850 -7.9707 -7.9706 -7.2869 -7.2868 -7.2834 -7.2834 -7.2664 -7.2663 -7.2115 -7.2110 -7.1187 -7.1187 -5.5474 -5.5466 -5.4433 -5.4431 -5.3612 -5.3611 -4.0067 -4.0066 -2.0651 -2.0446 -1.9392 -1.9365 -1.8853 -1.8557 -1.2230 -1.2161 -1.1580 -1.1543 -0.8751 -0.8678 -0.6932 -0.6898 -0.6620 -0.6577 -0.4906 -0.4870 -0.4356 -0.4298 -0.3188 -0.3091 -0.2753 -0.2707 2.9200 2.9209 3.3808 3.3825 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 0.9765 0.9696 0.4231 0.3238 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.9596 0.2587 ( 9144 PWs) bands (ev): -11.4365 -11.4365 -11.3338 -11.3338 -11.3097 -11.3094 -11.3061 -11.3058 -7.9819 -7.9818 -7.9714 -7.9713 -7.2916 -7.2915 -7.2740 -7.2739 -7.2658 -7.2657 -7.2170 -7.2167 -7.1003 -7.1002 -5.5590 -5.5586 -5.4384 -5.4383 -5.3352 -5.3352 -3.9775 -3.9774 -2.2840 -2.2772 -2.0860 -2.0720 -1.9780 -1.9618 -1.1615 -1.1596 -0.9434 -0.9369 -0.8570 -0.8445 -0.6869 -0.6593 -0.6199 -0.6004 -0.5426 -0.5296 -0.4875 -0.4704 -0.3602 -0.3451 -0.2670 -0.2595 2.6354 2.6375 2.9190 2.9208 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 0.9995 0.9986 0.9707 0.9039 0.0029 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.9596 0.6037 ( 9138 PWs) bands (ev): -11.4365 -11.4365 -11.3338 -11.3338 -11.3099 -11.3093 -11.3062 -11.3057 -7.9818 -7.9818 -7.9714 -7.9713 -7.2917 -7.2915 -7.2739 -7.2739 -7.2658 -7.2657 -7.2172 -7.2166 -7.1003 -7.1002 -5.5591 -5.5584 -5.4384 -5.4383 -5.3353 -5.3353 -3.9772 -3.9771 -2.2674 -2.2567 -2.1036 -2.0709 -2.0289 -1.9859 -1.1363 -1.1331 -0.8693 -0.8593 -0.8499 -0.8422 -0.6661 -0.6594 -0.6083 -0.5944 -0.5745 -0.5368 -0.5092 -0.4807 -0.4264 -0.3925 -0.2875 -0.2765 2.6264 2.6289 2.9224 2.9246 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 0.9999 0.9992 0.9939 0.9526 0.2713 0.0299 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.9596-0.0862 ( 9147 PWs) bands (ev): -11.4366 -11.4365 -11.3338 -11.3338 -11.3096 -11.3096 -11.3060 -11.3060 -7.9819 -7.9818 -7.9714 -7.9714 -7.2916 -7.2915 -7.2740 -7.2739 -7.2659 -7.2658 -7.2168 -7.2168 -7.1003 -7.1002 -5.5588 -5.5588 -5.4384 -5.4384 -5.3353 -5.3353 -3.9781 -3.9781 -2.2537 -2.2506 -2.0795 -2.0744 -1.9987 -1.9956 -1.1944 -1.1925 -0.9316 -0.9186 -0.8434 -0.8266 -0.7711 -0.7439 -0.6092 -0.5966 -0.4981 -0.4883 -0.4604 -0.4460 -0.3435 -0.3376 -0.2585 -0.2547 2.6469 2.6479 2.9114 2.9126 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 0.9863 0.9723 0.8192 0.6105 0.0008 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7138-0.1725 ( 9165 PWs) bands (ev): -11.5441 -11.5436 -11.3369 -11.3346 -11.3142 -11.3122 -11.2709 -11.2677 -7.9850 -7.9850 -7.9707 -7.9706 -7.2869 -7.2868 -7.2834 -7.2834 -7.2665 -7.2663 -7.2135 -7.2091 -7.1198 -7.1176 -5.5518 -5.5427 -5.4437 -5.4421 -5.3640 -5.3586 -4.0079 -4.0039 -2.1087 -2.0557 -1.9660 -1.8972 -1.8653 -1.8111 -1.2996 -1.2822 -1.0904 -1.0782 -0.8610 -0.8327 -0.7926 -0.7788 -0.5675 -0.5395 -0.4988 -0.4913 -0.4671 -0.4437 -0.3636 -0.3284 -0.2771 -0.2490 2.9346 2.9365 3.3921 3.3982 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 0.9999 0.9993 0.9871 0.9777 0.8810 0.5694 0.0037 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7138-0.5175 ( 9170 PWs) bands (ev): -11.5273 -11.5269 -11.3446 -11.3442 -11.3335 -11.3328 -11.2595 -11.2578 -7.9850 -7.9850 -7.9707 -7.9706 -7.2868 -7.2868 -7.2834 -7.2834 -7.2664 -7.2664 -7.2123 -7.2092 -7.1225 -7.1209 -5.5504 -5.5437 -5.4493 -5.4479 -5.3656 -5.3617 -3.9888 -3.9861 -2.0218 -1.9747 -1.8777 -1.8455 -1.7907 -1.7669 -1.4402 -1.4305 -1.1066 -1.1043 -1.0206 -1.0171 -0.7056 -0.6953 -0.5612 -0.5538 -0.5025 -0.4838 -0.4519 -0.4418 -0.3531 -0.3395 -0.3038 -0.2885 2.9956 2.9970 3.4058 3.4068 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 0.9999 0.9998 0.9901 0.9618 0.7074 0.5363 0.0017 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3791-0.0862 ( 9191 PWs) bands (ev): -11.6892 -11.6888 -11.3560 -11.3548 -11.3177 -11.3170 -11.2495 -11.2477 -7.9924 -7.9924 -7.9694 -7.9693 -7.3011 -7.3011 -7.2774 -7.2773 -7.2678 -7.2676 -7.2044 -7.1982 -7.1540 -7.1526 -5.5326 -5.5211 -5.4447 -5.4437 -5.4166 -5.4154 -4.0877 -4.0875 -1.8254 -1.7735 -1.7000 -1.6777 -1.5391 -1.5148 -1.4218 -1.3977 -1.2406 -1.2266 -0.8883 -0.8816 -0.8193 -0.8102 -0.4991 -0.4720 -0.4276 -0.4128 -0.3777 -0.3609 -0.3208 -0.3131 -0.2292 -0.2241 2.8164 2.8211 3.8332 3.8579 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 0.9873 0.9137 0.2884 0.1204 0.0102 0.0030 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3791 0.2587 ( 9180 PWs) bands (ev): -11.6760 -11.6754 -11.3625 -11.3601 -11.3451 -11.3429 -11.2320 -11.2301 -7.9924 -7.9923 -7.9693 -7.9693 -7.3011 -7.3011 -7.2773 -7.2773 -7.2677 -7.2676 -7.2043 -7.1968 -7.1564 -7.1542 -5.5323 -5.5173 -5.4495 -5.4477 -5.4197 -5.4178 -4.0504 -4.0501 -1.8286 -1.7734 -1.7465 -1.7056 -1.5699 -1.5364 -1.4462 -1.3991 -1.1296 -1.1132 -0.9025 -0.8892 -0.8760 -0.8617 -0.5152 -0.4900 -0.4311 -0.4132 -0.3778 -0.3652 -0.3305 -0.3185 -0.2331 -0.2290 2.9033 2.9084 3.8160 3.8576 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 0.9961 0.9755 0.3447 0.1237 0.0104 0.0041 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3791-0.4312 ( 9166 PWs) bands (ev): -11.6609 -11.6604 -11.3829 -11.3823 -11.3507 -11.3502 -11.2207 -11.2193 -7.9923 -7.9923 -7.9692 -7.9692 -7.3011 -7.3011 -7.2772 -7.2772 -7.2676 -7.2676 -7.2025 -7.1968 -7.1586 -7.1564 -5.5287 -5.5162 -5.4548 -5.4529 -5.4217 -5.4200 -4.0123 -4.0117 -1.8273 -1.8010 -1.7452 -1.6954 -1.6528 -1.6128 -1.3710 -1.3351 -1.1317 -1.1150 -0.9259 -0.9067 -0.8672 -0.8564 -0.5081 -0.4876 -0.4464 -0.4341 -0.3687 -0.3583 -0.3420 -0.3265 -0.2477 -0.2427 2.9840 2.9892 3.7983 3.8075 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 0.9934 0.9710 0.6174 0.3958 0.0053 0.0025 0.0008 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0445 0.0000 ( 9210 PWs) bands (ev): -11.7548 -11.7544 -11.3492 -11.3484 -11.3187 -11.3184 -11.2608 -11.2594 -7.9966 -7.9966 -7.9688 -7.9687 -7.3094 -7.3094 -7.2727 -7.2726 -7.2685 -7.2684 -7.1987 -7.1927 -7.1721 -7.1717 -5.5239 -5.5149 -5.4476 -5.4446 -5.4407 -5.4392 -4.1567 -4.1544 -1.6958 -1.6781 -1.5756 -1.5713 -1.4904 -1.4866 -1.3177 -1.3143 -0.9979 -0.9705 -0.8700 -0.8610 -0.8476 -0.8124 -0.7870 -0.7462 -0.3971 -0.3886 -0.3598 -0.3482 -0.2919 -0.2787 -0.0950 -0.0930 2.6226 2.6272 3.7452 3.7489 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 0.0414 0.0225 0.0028 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0445 0.3450 ( 9181 PWs) bands (ev): -11.7294 -11.7288 -11.3883 -11.3880 -11.3428 -11.3427 -11.2264 -11.2252 -7.9966 -7.9966 -7.9686 -7.9686 -7.3093 -7.3093 -7.2725 -7.2724 -7.2684 -7.2682 -7.1973 -7.1895 -7.1762 -7.1749 -5.5200 -5.5062 -5.4565 -5.4525 -5.4461 -5.4445 -4.0697 -4.0669 -1.8157 -1.8034 -1.7220 -1.7000 -1.5708 -1.5572 -1.2441 -1.2298 -0.9329 -0.8971 -0.8356 -0.7970 -0.7785 -0.7643 -0.7114 -0.6826 -0.4148 -0.3937 -0.3861 -0.3699 -0.3000 -0.2822 -0.1511 -0.1462 2.7883 2.7934 3.6888 3.6907 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 0.1372 0.0326 0.0188 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5805 0.1725 ( 9160 PWs) bands (ev): -11.5541 -11.5537 -11.3237 -11.3186 -11.3113 -11.3078 -11.2787 -11.2746 -7.9850 -7.9850 -7.9707 -7.9707 -7.2869 -7.2868 -7.2834 -7.2833 -7.2665 -7.2663 -7.2138 -7.2093 -7.1178 -7.1157 -5.5519 -5.5431 -5.4394 -5.4380 -5.3627 -5.3572 -4.0200 -4.0160 -2.1579 -2.1075 -1.9920 -1.9212 -1.8989 -1.8610 -1.2407 -1.2230 -1.0505 -1.0302 -0.8304 -0.8136 -0.7509 -0.7447 -0.5576 -0.5339 -0.4799 -0.4705 -0.4580 -0.4308 -0.4061 -0.3874 -0.2644 -0.2474 2.9066 2.9080 3.4006 3.4074 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 0.9998 0.9990 0.9500 0.9050 0.7910 0.3400 0.0770 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5805 0.5175 ( 9164 PWs) bands (ev): -11.5385 -11.5382 -11.3441 -11.3440 -11.3142 -11.3124 -11.2681 -11.2655 -7.9850 -7.9850 -7.9707 -7.9706 -7.2869 -7.2868 -7.2834 -7.2834 -7.2664 -7.2664 -7.2126 -7.2096 -7.1205 -7.1189 -5.5503 -5.5438 -5.4456 -5.4443 -5.3641 -5.3599 -4.0015 -3.9987 -2.0705 -2.0216 -1.9344 -1.8770 -1.8594 -1.8222 -1.3249 -1.3106 -1.1263 -1.1204 -0.8525 -0.8362 -0.7950 -0.7814 -0.5930 -0.5669 -0.5022 -0.5006 -0.4680 -0.4589 -0.3200 -0.3046 -0.2758 -0.2644 2.9459 2.9477 3.3888 3.3907 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 0.9999 0.9899 0.9886 0.8875 0.8025 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9151 0.2587 ( 9144 PWs) bands (ev): -11.4365 -11.4365 -11.3338 -11.3338 -11.3097 -11.3094 -11.3061 -11.3058 -7.9819 -7.9818 -7.9714 -7.9713 -7.2916 -7.2915 -7.2740 -7.2739 -7.2658 -7.2657 -7.2170 -7.2167 -7.1003 -7.1002 -5.5590 -5.5586 -5.4384 -5.4383 -5.3352 -5.3352 -3.9775 -3.9774 -2.2830 -2.2787 -2.0849 -2.0697 -1.9818 -1.9614 -1.1613 -1.1586 -0.9407 -0.9340 -0.8524 -0.8440 -0.7078 -0.6885 -0.6005 -0.5845 -0.5465 -0.5299 -0.4795 -0.4633 -0.3644 -0.3404 -0.2716 -0.2632 2.6356 2.6377 2.9186 2.9208 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 0.9996 0.9987 0.9485 0.8480 0.0039 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9151 0.6037 ( 9138 PWs) bands (ev): -11.4365 -11.4365 -11.3338 -11.3338 -11.3099 -11.3093 -11.3062 -11.3057 -7.9818 -7.9818 -7.9714 -7.9713 -7.2917 -7.2915 -7.2739 -7.2739 -7.2658 -7.2657 -7.2172 -7.2166 -7.1003 -7.1002 -5.5591 -5.5584 -5.4384 -5.4383 -5.3353 -5.3353 -3.9772 -3.9771 -2.2674 -2.2567 -2.1036 -2.0707 -2.0290 -1.9859 -1.1363 -1.1331 -0.8693 -0.8594 -0.8498 -0.8422 -0.6661 -0.6594 -0.6081 -0.5944 -0.5747 -0.5368 -0.5091 -0.4806 -0.4265 -0.3925 -0.2875 -0.2765 2.6264 2.6289 2.9224 2.9246 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 0.9992 0.9939 0.9524 0.2719 0.0298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9151-0.0862 ( 9147 PWs) bands (ev): -11.4366 -11.4365 -11.3338 -11.3338 -11.3096 -11.3096 -11.3060 -11.3060 -7.9819 -7.9818 -7.9714 -7.9714 -7.2916 -7.2915 -7.2740 -7.2739 -7.2659 -7.2658 -7.2168 -7.2168 -7.1003 -7.1002 -5.5588 -5.5588 -5.4384 -5.4384 -5.3353 -5.3353 -3.9781 -3.9781 -2.2537 -2.2506 -2.0795 -2.0744 -1.9988 -1.9956 -1.1944 -1.1925 -0.9317 -0.9185 -0.8434 -0.8267 -0.7711 -0.7439 -0.6092 -0.5966 -0.4981 -0.4883 -0.4604 -0.4459 -0.3434 -0.3376 -0.2585 -0.2548 2.6469 2.6480 2.9114 2.9126 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 0.9864 0.9723 0.8192 0.6092 0.0008 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.2498 0.3450 ( 9164 PWs) bands (ev): -11.5386 -11.5382 -11.3438 -11.3436 -11.3144 -11.3127 -11.2681 -11.2655 -7.9850 -7.9850 -7.9707 -7.9706 -7.2869 -7.2868 -7.2834 -7.2834 -7.2664 -7.2664 -7.2126 -7.2096 -7.1205 -7.1188 -5.5503 -5.5438 -5.4456 -5.4443 -5.3641 -5.3599 -4.0015 -3.9987 -2.0705 -2.0217 -1.9345 -1.8770 -1.8594 -1.8222 -1.3249 -1.3106 -1.1267 -1.1208 -0.8522 -0.8359 -0.7949 -0.7812 -0.5925 -0.5664 -0.5022 -0.5006 -0.4680 -0.4589 -0.3203 -0.3049 -0.2761 -0.2647 2.9459 2.9477 3.3888 3.3907 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 0.9999 0.9899 0.9886 0.8878 0.8020 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.2498-0.0000 ( 9156 PWs) bands (ev): -11.5208 -11.5208 -11.3463 -11.3463 -11.3409 -11.3409 -11.2558 -11.2558 -7.9850 -7.9850 -7.9706 -7.9706 -7.2868 -7.2868 -7.2834 -7.2834 -7.2664 -7.2664 -7.2106 -7.2106 -7.1227 -7.1227 -5.5470 -5.5470 -5.4504 -5.4504 -5.3645 -5.3645 -3.9813 -3.9813 -1.9584 -1.9584 -1.8058 -1.8057 -1.7923 -1.7923 -1.4838 -1.4838 -1.1036 -1.1036 -1.0949 -1.0949 -0.6835 -0.6835 -0.5628 -0.5628 -0.4472 -0.4471 -0.3994 -0.3993 -0.3759 -0.3759 -0.3528 -0.3528 3.0195 3.0195 3.4148 3.4149 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 0.9999 0.9999 0.6315 0.6304 0.0484 0.0483 0.0090 0.0090 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4236-0.0862 ( 9176 PWs) bands (ev): -11.6751 -11.6748 -11.3822 -11.3819 -11.3178 -11.3174 -11.2380 -11.2369 -7.9923 -7.9923 -7.9693 -7.9693 -7.3011 -7.3011 -7.2773 -7.2773 -7.2677 -7.2676 -7.2023 -7.1985 -7.1561 -7.1548 -5.5282 -5.5206 -5.4510 -5.4501 -5.4177 -5.4167 -4.0500 -4.0497 -1.8284 -1.8068 -1.6748 -1.6575 -1.5366 -1.5193 -1.4385 -1.4134 -1.2890 -1.2668 -0.9052 -0.9024 -0.8081 -0.8013 -0.5300 -0.5135 -0.4157 -0.4069 -0.3633 -0.3541 -0.3046 -0.2946 -0.2095 -0.2070 2.8583 2.8627 3.7888 3.8092 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 0.9987 0.9956 0.1450 0.0815 0.0036 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4236 0.2587 ( 9166 PWs) bands (ev): -11.6610 -11.6604 -11.3826 -11.3820 -11.3510 -11.3505 -11.2206 -11.2193 -7.9923 -7.9923 -7.9692 -7.9692 -7.3011 -7.3011 -7.2772 -7.2772 -7.2676 -7.2676 -7.2025 -7.1968 -7.1586 -7.1564 -5.5287 -5.5162 -5.4549 -5.4530 -5.4217 -5.4199 -4.0123 -4.0117 -1.8275 -1.8013 -1.7450 -1.6952 -1.6528 -1.6128 -1.3710 -1.3351 -1.1317 -1.1150 -0.9259 -0.9067 -0.8670 -0.8563 -0.5078 -0.4873 -0.4465 -0.4342 -0.3689 -0.3584 -0.3418 -0.3264 -0.2481 -0.2430 2.9840 2.9892 3.7984 3.8076 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 0.9932 0.9703 0.6200 0.3974 0.0054 0.0025 0.0007 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4236-0.4312 ( 9172 PWs) bands (ev): -11.6445 -11.6441 -11.3862 -11.3852 -11.3773 -11.3763 -11.2090 -11.2083 -7.9924 -7.9923 -7.9692 -7.9692 -7.3011 -7.3011 -7.2772 -7.2772 -7.2675 -7.2675 -7.2005 -7.1968 -7.1603 -7.1591 -5.5244 -5.5159 -5.4589 -5.4573 -5.4242 -5.4233 -3.9733 -3.9731 -1.8269 -1.8073 -1.7757 -1.7477 -1.6910 -1.6735 -1.2970 -1.2765 -1.0450 -1.0348 -1.0127 -0.9962 -0.8133 -0.8090 -0.4853 -0.4722 -0.4393 -0.4293 -0.4087 -0.3998 -0.3606 -0.3522 -0.3074 -0.2986 3.1195 3.1225 3.7684 3.7837 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 0.9656 0.9152 0.4903 0.3153 0.0918 0.0501 0.0029 0.0016 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0889-0.0000 ( 9198 PWs) bands (ev): -11.7379 -11.7375 -11.3877 -11.3874 -11.3189 -11.3188 -11.2410 -11.2400 -7.9966 -7.9966 -7.9687 -7.9687 -7.3094 -7.3094 -7.2725 -7.2725 -7.2685 -7.2683 -7.1974 -7.1907 -7.1750 -7.1739 -5.5202 -5.5100 -5.4565 -5.4526 -5.4414 -5.4405 -4.0982 -4.0956 -1.8074 -1.7956 -1.6011 -1.5881 -1.5291 -1.5232 -1.3711 -1.3652 -0.9399 -0.9208 -0.8380 -0.8293 -0.7900 -0.7657 -0.7109 -0.6804 -0.4080 -0.3970 -0.3688 -0.3490 -0.2809 -0.2710 -0.1331 -0.1311 2.7048 2.7132 3.6922 3.6935 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 0.0876 0.0410 0.0054 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0889 0.3450 ( 9170 PWs) bands (ev): -11.7104 -11.7098 -11.3931 -11.3925 -11.3784 -11.3776 -11.2079 -11.2069 -7.9966 -7.9965 -7.9686 -7.9686 -7.3094 -7.3093 -7.2724 -7.2724 -7.2682 -7.2682 -7.1954 -7.1878 -7.1786 -7.1778 -5.5159 -5.5007 -5.4573 -5.4562 -5.4525 -5.4522 -4.0099 -4.0071 -1.8819 -1.8769 -1.7652 -1.7515 -1.6850 -1.6773 -1.0791 -1.0739 -0.8879 -0.8687 -0.8227 -0.8070 -0.7187 -0.6937 -0.6747 -0.6608 -0.4454 -0.4369 -0.4201 -0.4016 -0.3423 -0.3333 -0.1877 -0.1822 2.9711 2.9747 3.6684 3.6695 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 0.5996 0.4451 0.1897 0.0565 0.0008 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2458 0.0862 ( 9191 PWs) bands (ev): -11.6892 -11.6888 -11.3560 -11.3548 -11.3177 -11.3170 -11.2495 -11.2477 -7.9924 -7.9924 -7.9693 -7.9693 -7.3011 -7.3011 -7.2774 -7.2773 -7.2678 -7.2676 -7.2044 -7.1982 -7.1540 -7.1526 -5.5326 -5.5211 -5.4448 -5.4436 -5.4167 -5.4153 -4.0878 -4.0875 -1.8245 -1.7729 -1.7049 -1.6807 -1.5406 -1.5097 -1.4099 -1.3894 -1.2518 -1.2332 -0.8894 -0.8833 -0.8218 -0.8158 -0.4743 -0.4596 -0.4315 -0.4085 -0.3866 -0.3706 -0.3321 -0.3143 -0.2267 -0.2214 2.8149 2.8205 3.8457 3.8544 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 0.9265 0.8102 0.3509 0.0909 0.0196 0.0061 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2458 0.4312 ( 9166 PWs) bands (ev): -11.6609 -11.6604 -11.3829 -11.3823 -11.3508 -11.3502 -11.2206 -11.2193 -7.9923 -7.9923 -7.9692 -7.9692 -7.3011 -7.3011 -7.2772 -7.2772 -7.2676 -7.2675 -7.2024 -7.1968 -7.1586 -7.1564 -5.5287 -5.5162 -5.4548 -5.4529 -5.4217 -5.4200 -4.0122 -4.0118 -1.8294 -1.8023 -1.7303 -1.6971 -1.6538 -1.6239 -1.3735 -1.3395 -1.1260 -1.1076 -0.9127 -0.9064 -0.8708 -0.8661 -0.5091 -0.4862 -0.4519 -0.4428 -0.3737 -0.3626 -0.3260 -0.3210 -0.2497 -0.2436 2.9862 2.9903 3.7811 3.8134 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 0.9939 0.9678 0.7081 0.5531 0.0077 0.0034 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2458-0.2587 ( 9180 PWs) bands (ev): -11.6760 -11.6754 -11.3625 -11.3601 -11.3451 -11.3429 -11.2320 -11.2301 -7.9924 -7.9923 -7.9693 -7.9693 -7.3011 -7.3011 -7.2773 -7.2773 -7.2677 -7.2676 -7.2043 -7.1968 -7.1564 -7.1542 -5.5323 -5.5173 -5.4495 -5.4477 -5.4197 -5.4178 -4.0504 -4.0501 -1.8286 -1.7734 -1.7465 -1.7055 -1.5700 -1.5365 -1.4462 -1.3990 -1.1296 -1.1132 -0.9025 -0.8893 -0.8759 -0.8617 -0.5152 -0.4901 -0.4311 -0.4132 -0.3778 -0.3652 -0.3306 -0.3185 -0.2331 -0.2289 2.9033 2.9084 3.8145 3.8576 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 0.9961 0.9756 0.3450 0.1238 0.0103 0.0041 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8707-0.2587 ( 9136 PWs) bands (ev): -11.4365 -11.4365 -11.3338 -11.3338 -11.3096 -11.3096 -11.3059 -11.3059 -7.9818 -7.9818 -7.9713 -7.9713 -7.2916 -7.2916 -7.2739 -7.2739 -7.2658 -7.2658 -7.2169 -7.2169 -7.1002 -7.1002 -5.5588 -5.5588 -5.4384 -5.4384 -5.3352 -5.3352 -3.9773 -3.9773 -2.3002 -2.3002 -2.0743 -2.0743 -1.9428 -1.9428 -1.1574 -1.1574 -0.9328 -0.9328 -0.9078 -0.9078 -0.6680 -0.6680 -0.5833 -0.5833 -0.5277 -0.5277 -0.4990 -0.4990 -0.3477 -0.3477 -0.2534 -0.2534 2.6355 2.6355 2.9220 2.9220 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 0.9984 0.9984 0.9872 0.9872 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8707 0.0862 ( 9144 PWs) bands (ev): -11.4365 -11.4365 -11.3338 -11.3338 -11.3097 -11.3094 -11.3061 -11.3058 -7.9819 -7.9818 -7.9714 -7.9713 -7.2916 -7.2915 -7.2740 -7.2739 -7.2658 -7.2657 -7.2170 -7.2167 -7.1003 -7.1002 -5.5590 -5.5586 -5.4384 -5.4383 -5.3352 -5.3352 -3.9775 -3.9774 -2.2830 -2.2787 -2.0849 -2.0697 -1.9818 -1.9614 -1.1613 -1.1586 -0.9409 -0.9342 -0.8520 -0.8436 -0.7079 -0.6886 -0.6006 -0.5847 -0.5466 -0.5301 -0.4793 -0.4631 -0.3642 -0.3402 -0.2717 -0.2633 2.6356 2.6377 2.9186 2.9208 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 0.9996 0.9987 0.9479 0.8466 0.0038 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5360-0.1725 ( 9165 PWs) bands (ev): -11.5441 -11.5436 -11.3369 -11.3346 -11.3142 -11.3122 -11.2709 -11.2677 -7.9850 -7.9850 -7.9707 -7.9706 -7.2869 -7.2868 -7.2834 -7.2834 -7.2665 -7.2663 -7.2135 -7.2090 -7.1198 -7.1176 -5.5518 -5.5427 -5.4437 -5.4420 -5.3641 -5.3586 -4.0079 -4.0039 -2.1170 -2.0526 -1.9683 -1.8844 -1.8510 -1.8259 -1.3040 -1.2880 -1.0854 -1.0757 -0.8911 -0.8584 -0.7680 -0.7552 -0.5575 -0.5345 -0.4969 -0.4928 -0.4597 -0.4411 -0.3570 -0.3299 -0.2906 -0.2612 2.9346 2.9363 3.3919 3.3974 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 0.9998 0.9990 0.9851 0.9799 0.8108 0.5236 0.0023 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5360-0.5175 ( 9170 PWs) bands (ev): -11.5273 -11.5269 -11.3446 -11.3442 -11.3335 -11.3328 -11.2595 -11.2578 -7.9850 -7.9850 -7.9707 -7.9706 -7.2868 -7.2868 -7.2834 -7.2834 -7.2664 -7.2664 -7.2123 -7.2092 -7.1225 -7.1209 -5.5504 -5.5437 -5.4493 -5.4479 -5.3656 -5.3617 -3.9888 -3.9861 -2.0218 -1.9747 -1.8777 -1.8455 -1.7907 -1.7669 -1.4402 -1.4305 -1.1066 -1.1043 -1.0206 -1.0171 -0.7056 -0.6953 -0.5612 -0.5538 -0.5025 -0.4838 -0.4519 -0.4418 -0.3531 -0.3395 -0.3038 -0.2885 2.9956 2.9970 3.4058 3.4068 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 0.9999 0.9998 0.9901 0.9618 0.7074 0.5363 0.0017 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2013-0.0862 ( 9176 PWs) bands (ev): -11.6751 -11.6748 -11.3822 -11.3819 -11.3178 -11.3174 -11.2380 -11.2369 -7.9923 -7.9923 -7.9693 -7.9693 -7.3011 -7.3011 -7.2773 -7.2773 -7.2677 -7.2676 -7.2023 -7.1985 -7.1561 -7.1548 -5.5282 -5.5206 -5.4510 -5.4500 -5.4178 -5.4166 -4.0501 -4.0497 -1.8272 -1.8072 -1.6830 -1.6602 -1.5332 -1.5129 -1.4304 -1.3985 -1.3014 -1.2791 -0.9083 -0.9044 -0.8070 -0.8011 -0.5255 -0.5123 -0.4102 -0.4021 -0.3629 -0.3508 -0.3155 -0.2998 -0.2085 -0.2058 2.8567 2.8619 3.7989 3.8068 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 0.9982 0.9952 0.1018 0.0586 0.0035 0.0014 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2013 0.2587 ( 9166 PWs) bands (ev): -11.6610 -11.6604 -11.3826 -11.3820 -11.3511 -11.3505 -11.2206 -11.2193 -7.9923 -7.9923 -7.9692 -7.9692 -7.3011 -7.3011 -7.2772 -7.2772 -7.2676 -7.2675 -7.2024 -7.1968 -7.1586 -7.1564 -5.5287 -5.5162 -5.4549 -5.4530 -5.4216 -5.4200 -4.0122 -4.0118 -1.8296 -1.8026 -1.7300 -1.6969 -1.6539 -1.6240 -1.3735 -1.3395 -1.1261 -1.1076 -0.9127 -0.9064 -0.8706 -0.8659 -0.5087 -0.4859 -0.4521 -0.4429 -0.3737 -0.3627 -0.3259 -0.3210 -0.2500 -0.2438 2.9861 2.9903 3.7812 3.8135 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 0.9937 0.9671 0.7103 0.5554 0.0077 0.0034 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2013-0.4312 ( 9172 PWs) bands (ev): -11.6445 -11.6441 -11.3862 -11.3852 -11.3773 -11.3763 -11.2090 -11.2083 -7.9924 -7.9923 -7.9692 -7.9692 -7.3011 -7.3011 -7.2772 -7.2772 -7.2675 -7.2675 -7.2005 -7.1968 -7.1603 -7.1591 -5.5244 -5.5159 -5.4589 -5.4573 -5.4242 -5.4233 -3.9733 -3.9731 -1.8268 -1.8073 -1.7758 -1.7477 -1.6910 -1.6735 -1.2970 -1.2765 -1.0450 -1.0349 -1.0127 -0.9961 -0.8133 -0.8090 -0.4851 -0.4722 -0.4394 -0.4294 -0.4087 -0.3999 -0.3605 -0.3522 -0.3075 -0.2986 3.1195 3.1225 3.7684 3.7838 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 0.9654 0.9152 0.4911 0.3174 0.0916 0.0502 0.0029 0.0016 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.8747-0.5175 ( 9180 PWs) bands (ev): -11.7283 -11.7283 -11.4049 -11.4049 -11.3189 -11.3189 -11.2338 -11.2338 -7.9966 -7.9966 -7.9686 -7.9686 -7.3094 -7.3094 -7.2724 -7.2724 -7.2683 -7.2683 -7.1932 -7.1932 -7.1757 -7.1757 -5.5127 -5.5127 -5.4592 -5.4592 -5.4411 -5.4411 -4.0662 -4.0662 -1.8502 -1.8502 -1.6394 -1.6394 -1.4986 -1.4986 -1.4091 -1.4091 -0.9279 -0.9279 -0.8256 -0.8256 -0.6958 -0.6958 -0.6717 -0.6717 -0.4212 -0.4212 -0.3623 -0.3623 -0.2729 -0.2729 -0.1537 -0.1537 2.7483 2.7483 3.6692 3.6692 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 0.2017 0.2017 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.8747-0.1725 ( 9152 PWs) bands (ev): -11.6996 -11.6992 -11.4057 -11.4055 -11.3843 -11.3838 -11.2009 -11.2002 -7.9965 -7.9965 -7.9685 -7.9685 -7.3094 -7.3093 -7.2723 -7.2723 -7.2681 -7.2681 -7.1926 -7.1881 -7.1806 -7.1792 -5.5110 -5.4998 -5.4602 -5.4598 -5.4557 -5.4526 -3.9779 -3.9762 -1.9169 -1.9124 -1.7996 -1.7919 -1.7116 -1.7032 -1.0262 -1.0095 -0.9094 -0.8692 -0.7710 -0.7433 -0.7102 -0.6935 -0.6209 -0.6014 -0.5046 -0.4968 -0.4149 -0.4042 -0.3846 -0.3651 -0.2069 -0.2018 3.0722 3.0753 3.6433 3.6463 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 0.9915 0.9850 0.1380 0.0678 0.0169 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3347 0.0862 ( 9196 PWs) bands (ev): -11.7017 -11.7014 -11.3264 -11.3239 -11.3149 -11.3132 -11.2688 -11.2670 -7.9924 -7.9924 -7.9694 -7.9694 -7.3011 -7.3011 -7.2774 -7.2774 -7.2679 -7.2677 -7.2040 -7.2001 -7.1518 -7.1508 -5.5323 -5.5254 -5.4389 -5.4383 -5.4146 -5.4138 -4.1247 -4.1245 -1.7976 -1.7520 -1.6936 -1.6824 -1.6023 -1.5668 -1.3350 -1.3296 -1.2383 -1.2319 -0.8671 -0.8503 -0.8285 -0.8118 -0.4809 -0.4657 -0.4166 -0.4021 -0.3752 -0.3554 -0.3411 -0.3251 -0.2549 -0.2514 2.7640 2.7660 3.8821 3.8921 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 0.9533 0.8694 0.1533 0.0587 0.0086 0.0020 0.0007 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3347 0.4312 ( 9176 PWs) bands (ev): -11.6751 -11.6748 -11.3825 -11.3822 -11.3175 -11.3171 -11.2380 -11.2369 -7.9923 -7.9923 -7.9693 -7.9693 -7.3011 -7.3011 -7.2773 -7.2773 -7.2677 -7.2676 -7.2023 -7.1985 -7.1561 -7.1549 -5.5282 -5.5206 -5.4509 -5.4500 -5.4178 -5.4168 -4.0501 -4.0497 -1.8281 -1.8064 -1.6751 -1.6577 -1.5365 -1.5192 -1.4385 -1.4133 -1.2890 -1.2668 -0.9055 -0.9027 -0.8081 -0.8013 -0.5305 -0.5140 -0.4155 -0.4067 -0.3632 -0.3539 -0.3049 -0.2948 -0.2091 -0.2066 2.8583 2.8628 3.7887 3.8091 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 0.9987 0.9957 0.1434 0.0804 0.0036 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3347-0.2587 ( 9191 PWs) bands (ev): -11.6892 -11.6887 -11.3563 -11.3551 -11.3174 -11.3167 -11.2495 -11.2477 -7.9924 -7.9924 -7.9693 -7.9693 -7.3011 -7.3011 -7.2774 -7.2773 -7.2678 -7.2676 -7.2044 -7.1982 -7.1541 -7.1526 -5.5325 -5.5211 -5.4447 -5.4436 -5.4167 -5.4154 -4.0878 -4.0875 -1.8243 -1.7726 -1.7051 -1.6810 -1.5406 -1.5097 -1.4098 -1.3894 -1.2518 -1.2332 -0.8895 -0.8835 -0.8218 -0.8158 -0.4745 -0.4599 -0.4314 -0.4085 -0.3866 -0.3705 -0.3323 -0.3144 -0.2264 -0.2210 2.8149 2.8205 3.8457 3.8559 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 0.9271 0.8136 0.3497 0.0909 0.0195 0.0061 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6694 0.1725 ( 9160 PWs) bands (ev): -11.5541 -11.5537 -11.3237 -11.3186 -11.3113 -11.3078 -11.2787 -11.2746 -7.9850 -7.9850 -7.9707 -7.9707 -7.2869 -7.2868 -7.2834 -7.2833 -7.2665 -7.2663 -7.2138 -7.2093 -7.1178 -7.1157 -5.5519 -5.5431 -5.4394 -5.4380 -5.3627 -5.3572 -4.0200 -4.0160 -2.1579 -2.1075 -1.9920 -1.9212 -1.8989 -1.8610 -1.2407 -1.2230 -1.0505 -1.0302 -0.8304 -0.8136 -0.7509 -0.7447 -0.5576 -0.5339 -0.4799 -0.4705 -0.4580 -0.4308 -0.4061 -0.3874 -0.2644 -0.2474 2.9066 2.9080 3.4006 3.4074 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 0.9998 0.9990 0.9500 0.9049 0.7910 0.3399 0.0770 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.0040-0.2587 ( 9136 PWs) bands (ev): -11.4365 -11.4365 -11.3338 -11.3338 -11.3096 -11.3096 -11.3059 -11.3059 -7.9818 -7.9818 -7.9713 -7.9713 -7.2916 -7.2916 -7.2739 -7.2739 -7.2658 -7.2658 -7.2169 -7.2169 -7.1002 -7.1002 -5.5588 -5.5588 -5.4384 -5.4384 -5.3352 -5.3352 -3.9773 -3.9773 -2.3002 -2.3002 -2.0743 -2.0743 -1.9428 -1.9428 -1.1574 -1.1574 -0.9328 -0.9328 -0.9078 -0.9078 -0.6680 -0.6680 -0.5833 -0.5833 -0.5277 -0.5277 -0.4990 -0.4990 -0.3477 -0.3477 -0.2534 -0.2534 2.6355 2.6355 2.9220 2.9220 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 0.9984 0.9984 0.9872 0.9872 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.0040 0.0862 ( 9144 PWs) bands (ev): -11.4365 -11.4365 -11.3338 -11.3338 -11.3097 -11.3094 -11.3061 -11.3058 -7.9819 -7.9818 -7.9714 -7.9713 -7.2916 -7.2915 -7.2740 -7.2739 -7.2658 -7.2657 -7.2170 -7.2167 -7.1003 -7.1002 -5.5590 -5.5586 -5.4384 -5.4383 -5.3352 -5.3352 -3.9775 -3.9774 -2.2830 -2.2787 -2.0849 -2.0697 -1.9818 -1.9614 -1.1613 -1.1586 -0.9409 -0.9342 -0.8520 -0.8436 -0.7079 -0.6886 -0.6006 -0.5847 -0.5466 -0.5301 -0.4793 -0.4631 -0.3642 -0.3402 -0.2717 -0.2633 2.6356 2.6377 2.9186 2.9208 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 0.9996 0.9987 0.9479 0.8466 0.0038 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.2902 0.0862 ( 9196 PWs) bands (ev): -11.7017 -11.7014 -11.3264 -11.3239 -11.3149 -11.3132 -11.2688 -11.2670 -7.9924 -7.9924 -7.9694 -7.9694 -7.3011 -7.3011 -7.2774 -7.2774 -7.2679 -7.2677 -7.2039 -7.2001 -7.1518 -7.1508 -5.5323 -5.5254 -5.4389 -5.4383 -5.4146 -5.4138 -4.1247 -4.1245 -1.7975 -1.7521 -1.6936 -1.6824 -1.6023 -1.5667 -1.3350 -1.3296 -1.2383 -1.2319 -0.8671 -0.8502 -0.8286 -0.8118 -0.4808 -0.4656 -0.4167 -0.4022 -0.3753 -0.3555 -0.3411 -0.3250 -0.2549 -0.2514 2.7640 2.7660 3.8821 3.8921 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 0.9530 0.8693 0.1542 0.0589 0.0086 0.0020 0.0007 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.2902 0.4312 ( 9176 PWs) bands (ev): -11.6751 -11.6748 -11.3825 -11.3822 -11.3175 -11.3171 -11.2380 -11.2369 -7.9923 -7.9923 -7.9693 -7.9693 -7.3011 -7.3011 -7.2773 -7.2773 -7.2677 -7.2676 -7.2023 -7.1985 -7.1561 -7.1549 -5.5282 -5.5206 -5.4510 -5.4500 -5.4179 -5.4167 -4.0501 -4.0497 -1.8269 -1.8067 -1.6832 -1.6604 -1.5331 -1.5128 -1.4303 -1.3984 -1.3015 -1.2791 -0.9086 -0.9048 -0.8070 -0.8010 -0.5260 -0.5128 -0.4101 -0.4019 -0.3627 -0.3507 -0.3158 -0.3000 -0.2080 -0.2053 2.8567 2.8619 3.7988 3.8067 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 0.9982 0.9953 0.1011 0.0579 0.0034 0.0014 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.2902-0.2587 ( 9191 PWs) bands (ev): -11.6892 -11.6887 -11.3563 -11.3551 -11.3174 -11.3167 -11.2495 -11.2477 -7.9924 -7.9924 -7.9694 -7.9693 -7.3011 -7.3011 -7.2774 -7.2773 -7.2678 -7.2676 -7.2043 -7.1982 -7.1541 -7.1526 -5.5325 -5.5211 -5.4447 -5.4436 -5.4166 -5.4154 -4.0877 -4.0875 -1.8251 -1.7731 -1.7001 -1.6779 -1.5391 -1.5148 -1.4217 -1.3976 -1.2406 -1.2266 -0.8884 -0.8819 -0.8193 -0.8101 -0.4993 -0.4722 -0.4274 -0.4127 -0.3777 -0.3609 -0.3211 -0.3133 -0.2289 -0.2238 2.8164 2.8211 3.8332 3.8578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 0.9864 0.9723 0.8192 0.6092 0.0008 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.7138-0.1725 ( 9165 PWs) bands (ev): -11.5441 -11.5436 -11.3369 -11.3346 -11.3142 -11.3122 -11.2709 -11.2677 -7.9850 -7.9850 -7.9707 -7.9706 -7.2869 -7.2868 -7.2834 -7.2834 -7.2665 -7.2663 -7.2135 -7.2090 -7.1198 -7.1176 -5.5518 -5.5427 -5.4437 -5.4420 -5.3641 -5.3586 -4.0079 -4.0039 -2.1170 -2.0526 -1.9683 -1.8844 -1.8510 -1.8259 -1.3040 -1.2880 -1.0854 -1.0757 -0.8911 -0.8584 -0.7680 -0.7552 -0.5575 -0.5345 -0.4969 -0.4928 -0.4597 -0.4411 -0.3570 -0.3299 -0.2906 -0.2612 2.9346 2.9363 3.3919 3.3974 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 0.9998 0.9990 0.9851 0.9799 0.8108 0.5236 0.0023 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.3791-0.0862 ( 9191 PWs) bands (ev): -11.6892 -11.6888 -11.3560 -11.3548 -11.3177 -11.3170 -11.2495 -11.2477 -7.9924 -7.9924 -7.9693 -7.9693 -7.3011 -7.3011 -7.2774 -7.2773 -7.2678 -7.2676 -7.2044 -7.1982 -7.1540 -7.1526 -5.5326 -5.5211 -5.4448 -5.4436 -5.4167 -5.4153 -4.0878 -4.0875 -1.8245 -1.7729 -1.7049 -1.6807 -1.5406 -1.5097 -1.4099 -1.3894 -1.2518 -1.2332 -0.8894 -0.8833 -0.8218 -0.8158 -0.4743 -0.4596 -0.4315 -0.4085 -0.3866 -0.3706 -0.3321 -0.3143 -0.2267 -0.2213 2.8149 2.8205 3.8457 3.8544 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 0.9265 0.8102 0.3509 0.0909 0.0196 0.0061 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.3791 0.2587 ( 9180 PWs) bands (ev): -11.6760 -11.6754 -11.3625 -11.3601 -11.3451 -11.3429 -11.2320 -11.2301 -7.9924 -7.9923 -7.9693 -7.9693 -7.3011 -7.3011 -7.2773 -7.2773 -7.2677 -7.2676 -7.2043 -7.1968 -7.1564 -7.1542 -5.5323 -5.5173 -5.4495 -5.4477 -5.4197 -5.4178 -4.0504 -4.0501 -1.8286 -1.7734 -1.7465 -1.7055 -1.5700 -1.5365 -1.4462 -1.3990 -1.1296 -1.1132 -0.9025 -0.8893 -0.8759 -0.8617 -0.5152 -0.4901 -0.4311 -0.4132 -0.3778 -0.3652 -0.3306 -0.3185 -0.2331 -0.2289 2.9033 2.9084 3.8145 3.8576 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 0.9961 0.9756 0.3451 0.1237 0.0103 0.0041 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.3791-0.4312 ( 9166 PWs) bands (ev): -11.6609 -11.6604 -11.3829 -11.3823 -11.3508 -11.3502 -11.2206 -11.2193 -7.9923 -7.9923 -7.9692 -7.9692 -7.3011 -7.3011 -7.2772 -7.2772 -7.2676 -7.2675 -7.2024 -7.1968 -7.1586 -7.1564 -5.5287 -5.5162 -5.4548 -5.4529 -5.4217 -5.4200 -4.0122 -4.0118 -1.8294 -1.8023 -1.7303 -1.6971 -1.6538 -1.6239 -1.3735 -1.3395 -1.1260 -1.1076 -0.9127 -0.9064 -0.8708 -0.8661 -0.5091 -0.4862 -0.4519 -0.4428 -0.3737 -0.3626 -0.3260 -0.3210 -0.2497 -0.2436 2.9862 2.9903 3.7811 3.8134 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 0.9939 0.9678 0.7081 0.5531 0.0077 0.0034 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.0445 0.3450 ( 9181 PWs) bands (ev): -11.7294 -11.7288 -11.3884 -11.3881 -11.3428 -11.3427 -11.2264 -11.2252 -7.9966 -7.9966 -7.9686 -7.9686 -7.3093 -7.3093 -7.2725 -7.2724 -7.2684 -7.2682 -7.1973 -7.1895 -7.1762 -7.1748 -5.5200 -5.5062 -5.4563 -5.4527 -5.4463 -5.4443 -4.0698 -4.0668 -1.8256 -1.8129 -1.6975 -1.6712 -1.5841 -1.5722 -1.2605 -1.2441 -0.9264 -0.8920 -0.8145 -0.7905 -0.7779 -0.7692 -0.7048 -0.6758 -0.4362 -0.4225 -0.3636 -0.3528 -0.3021 -0.2934 -0.1513 -0.1464 2.7893 2.7982 3.6979 3.6986 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 0.4337 0.2180 0.0037 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.5805 0.1725 ( 9160 PWs) bands (ev): -11.5541 -11.5537 -11.3237 -11.3186 -11.3113 -11.3078 -11.2787 -11.2746 -7.9850 -7.9850 -7.9707 -7.9707 -7.2869 -7.2868 -7.2834 -7.2833 -7.2665 -7.2663 -7.2138 -7.2093 -7.1178 -7.1157 -5.5519 -5.5431 -5.4394 -5.4380 -5.3627 -5.3572 -4.0200 -4.0160 -2.1579 -2.1075 -1.9920 -1.9211 -1.8990 -1.8610 -1.2407 -1.2230 -1.0506 -1.0303 -0.8303 -0.8135 -0.7510 -0.7447 -0.5576 -0.5339 -0.4799 -0.4705 -0.4580 -0.4307 -0.4060 -0.3874 -0.2644 -0.2474 2.9066 2.9079 3.4006 3.4074 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 0.9998 0.9990 0.9500 0.9047 0.7919 0.3380 0.0768 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.9151 0.2587 ( 9144 PWs) bands (ev): -11.4365 -11.4365 -11.3338 -11.3338 -11.3097 -11.3094 -11.3061 -11.3058 -7.9819 -7.9818 -7.9714 -7.9713 -7.2916 -7.2915 -7.2740 -7.2739 -7.2658 -7.2657 -7.2170 -7.2167 -7.1003 -7.1002 -5.5590 -5.5586 -5.4384 -5.4383 -5.3352 -5.3352 -3.9775 -3.9774 -2.2840 -2.2772 -2.0860 -2.0720 -1.9780 -1.9618 -1.1615 -1.1596 -0.9434 -0.9369 -0.8570 -0.8445 -0.6869 -0.6593 -0.6199 -0.6004 -0.5426 -0.5296 -0.4875 -0.4704 -0.3602 -0.3451 -0.2670 -0.2595 2.6354 2.6375 2.9190 2.9208 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 0.9995 0.9986 0.9707 0.9039 0.0029 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.9151 0.6037 ( 9138 PWs) bands (ev): -11.4365 -11.4365 -11.3338 -11.3338 -11.3099 -11.3093 -11.3062 -11.3057 -7.9818 -7.9818 -7.9714 -7.9713 -7.2917 -7.2915 -7.2739 -7.2739 -7.2658 -7.2657 -7.2172 -7.2166 -7.1003 -7.1002 -5.5591 -5.5584 -5.4384 -5.4383 -5.3353 -5.3353 -3.9772 -3.9771 -2.2674 -2.2567 -2.1036 -2.0709 -2.0289 -1.9859 -1.1363 -1.1331 -0.8693 -0.8593 -0.8499 -0.8422 -0.6661 -0.6594 -0.6083 -0.5944 -0.5745 -0.5368 -0.5092 -0.4807 -0.4264 -0.3925 -0.2875 -0.2765 2.6264 2.6289 2.9224 2.9246 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 0.9999 0.9992 0.9939 0.9526 0.2713 0.0299 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.9151-0.0862 ( 9147 PWs) bands (ev): -11.4366 -11.4365 -11.3338 -11.3338 -11.3096 -11.3096 -11.3060 -11.3060 -7.9819 -7.9818 -7.9714 -7.9714 -7.2916 -7.2915 -7.2740 -7.2739 -7.2659 -7.2658 -7.2168 -7.2168 -7.1003 -7.1002 -5.5588 -5.5588 -5.4384 -5.4384 -5.3353 -5.3353 -3.9781 -3.9781 -2.2537 -2.2506 -2.0795 -2.0744 -1.9987 -1.9956 -1.1944 -1.1925 -0.9316 -0.9186 -0.8434 -0.8266 -0.7711 -0.7439 -0.6092 -0.5966 -0.4981 -0.4883 -0.4604 -0.4460 -0.3435 -0.3376 -0.2585 -0.2547 2.6469 2.6479 2.9114 2.9126 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 0.9863 0.9723 0.8192 0.6105 0.0008 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-1.2498 0.3450 ( 9164 PWs) bands (ev): -11.5386 -11.5382 -11.3438 -11.3436 -11.3144 -11.3127 -11.2681 -11.2655 -7.9850 -7.9850 -7.9707 -7.9706 -7.2869 -7.2868 -7.2834 -7.2834 -7.2664 -7.2664 -7.2126 -7.2096 -7.1205 -7.1188 -5.5503 -5.5438 -5.4456 -5.4443 -5.3641 -5.3599 -4.0015 -3.9987 -2.0705 -2.0217 -1.9345 -1.8770 -1.8594 -1.8222 -1.3249 -1.3106 -1.1267 -1.1208 -0.8522 -0.8359 -0.7949 -0.7812 -0.5925 -0.5664 -0.5022 -0.5006 -0.4680 -0.4589 -0.3203 -0.3049 -0.2761 -0.2647 2.9459 2.9477 3.3888 3.3907 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 0.9999 0.9899 0.9886 0.8878 0.8020 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.4236-0.0862 ( 9176 PWs) bands (ev): -11.6751 -11.6748 -11.3822 -11.3819 -11.3178 -11.3174 -11.2380 -11.2369 -7.9923 -7.9923 -7.9693 -7.9693 -7.3011 -7.3011 -7.2773 -7.2773 -7.2677 -7.2676 -7.2023 -7.1985 -7.1561 -7.1548 -5.5282 -5.5206 -5.4510 -5.4500 -5.4178 -5.4166 -4.0501 -4.0497 -1.8272 -1.8072 -1.6830 -1.6602 -1.5332 -1.5129 -1.4304 -1.3985 -1.3014 -1.2791 -0.9083 -0.9044 -0.8070 -0.8011 -0.5255 -0.5123 -0.4102 -0.4021 -0.3629 -0.3508 -0.3155 -0.2998 -0.2085 -0.2058 2.8567 2.8619 3.7989 3.8068 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 0.9982 0.9952 0.1018 0.0586 0.0035 0.0014 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.4236 0.2587 ( 9166 PWs) bands (ev): -11.6610 -11.6604 -11.3826 -11.3820 -11.3511 -11.3505 -11.2206 -11.2193 -7.9923 -7.9923 -7.9692 -7.9692 -7.3011 -7.3011 -7.2772 -7.2772 -7.2676 -7.2675 -7.2024 -7.1968 -7.1586 -7.1564 -5.5287 -5.5162 -5.4549 -5.4530 -5.4216 -5.4200 -4.0122 -4.0118 -1.8296 -1.8026 -1.7300 -1.6969 -1.6539 -1.6240 -1.3735 -1.3395 -1.1261 -1.1076 -0.9127 -0.9064 -0.8706 -0.8659 -0.5087 -0.4859 -0.4521 -0.4429 -0.3737 -0.3627 -0.3259 -0.3210 -0.2500 -0.2438 2.9861 2.9903 3.7812 3.8135 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 0.9937 0.9671 0.7103 0.5554 0.0077 0.0034 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.4236-0.4312 ( 9172 PWs) bands (ev): -11.6445 -11.6441 -11.3862 -11.3852 -11.3773 -11.3763 -11.2090 -11.2083 -7.9924 -7.9923 -7.9692 -7.9692 -7.3011 -7.3011 -7.2772 -7.2772 -7.2675 -7.2675 -7.2005 -7.1968 -7.1603 -7.1591 -5.5244 -5.5159 -5.4589 -5.4573 -5.4242 -5.4233 -3.9733 -3.9731 -1.8268 -1.8073 -1.7758 -1.7477 -1.6910 -1.6735 -1.2970 -1.2765 -1.0450 -1.0349 -1.0127 -0.9961 -0.8133 -0.8090 -0.4851 -0.4722 -0.4394 -0.4294 -0.4087 -0.3999 -0.3605 -0.3522 -0.3075 -0.2986 3.1195 3.1225 3.7685 3.7839 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 0.9654 0.9152 0.4911 0.3174 0.0916 0.0502 0.0029 0.0016 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.0889 0.3450 ( 9170 PWs) bands (ev): -11.7104 -11.7098 -11.3931 -11.3925 -11.3784 -11.3776 -11.2079 -11.2069 -7.9966 -7.9965 -7.9686 -7.9686 -7.3094 -7.3093 -7.2724 -7.2724 -7.2682 -7.2682 -7.1954 -7.1878 -7.1786 -7.1778 -5.5159 -5.5007 -5.4574 -5.4561 -5.4526 -5.4522 -4.0099 -4.0071 -1.8818 -1.8769 -1.7653 -1.7516 -1.6849 -1.6772 -1.0790 -1.0738 -0.8880 -0.8687 -0.8228 -0.8071 -0.7185 -0.6936 -0.6746 -0.6609 -0.4453 -0.4369 -0.4203 -0.4017 -0.3422 -0.3332 -0.1877 -0.1822 2.9711 2.9747 3.6685 3.6696 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 0.5983 0.4461 0.1915 0.0570 0.0008 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.2458 0.0862 ( 9191 PWs) bands (ev): -11.6892 -11.6888 -11.3560 -11.3548 -11.3177 -11.3170 -11.2495 -11.2477 -7.9924 -7.9924 -7.9694 -7.9693 -7.3011 -7.3011 -7.2774 -7.2773 -7.2678 -7.2676 -7.2044 -7.1982 -7.1540 -7.1526 -5.5326 -5.5211 -5.4447 -5.4437 -5.4166 -5.4154 -4.0877 -4.0875 -1.8254 -1.7735 -1.7000 -1.6777 -1.5391 -1.5148 -1.4218 -1.3977 -1.2406 -1.2266 -0.8883 -0.8816 -0.8193 -0.8102 -0.4991 -0.4720 -0.4276 -0.4128 -0.3777 -0.3610 -0.3208 -0.3132 -0.2292 -0.2241 2.8164 2.8211 3.8332 3.8579 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 0.9873 0.9137 0.2884 0.1204 0.0102 0.0030 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.2458 0.4312 ( 9166 PWs) bands (ev): -11.6609 -11.6604 -11.3829 -11.3823 -11.3507 -11.3502 -11.2207 -11.2193 -7.9923 -7.9923 -7.9692 -7.9692 -7.3011 -7.3011 -7.2772 -7.2772 -7.2676 -7.2676 -7.2025 -7.1968 -7.1586 -7.1564 -5.5287 -5.5162 -5.4548 -5.4529 -5.4217 -5.4200 -4.0123 -4.0117 -1.8273 -1.8010 -1.7452 -1.6954 -1.6528 -1.6128 -1.3710 -1.3351 -1.1317 -1.1150 -0.9259 -0.9067 -0.8672 -0.8564 -0.5081 -0.4876 -0.4464 -0.4341 -0.3687 -0.3583 -0.3420 -0.3265 -0.2477 -0.2427 2.9840 2.9892 3.7983 3.8075 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 0.9934 0.9710 0.6174 0.3958 0.0053 0.0025 0.0008 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.2458-0.2587 ( 9180 PWs) bands (ev): -11.6760 -11.6754 -11.3625 -11.3601 -11.3451 -11.3429 -11.2320 -11.2301 -7.9924 -7.9923 -7.9693 -7.9693 -7.3011 -7.3011 -7.2773 -7.2773 -7.2677 -7.2676 -7.2043 -7.1968 -7.1564 -7.1542 -5.5323 -5.5173 -5.4495 -5.4477 -5.4197 -5.4178 -4.0504 -4.0501 -1.8286 -1.7734 -1.7465 -1.7056 -1.5699 -1.5364 -1.4462 -1.3991 -1.1296 -1.1132 -0.9025 -0.8892 -0.8760 -0.8617 -0.5152 -0.4900 -0.4311 -0.4132 -0.3778 -0.3652 -0.3305 -0.3185 -0.2331 -0.2290 2.9033 2.9084 3.8145 3.8576 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 0.9961 0.9755 0.3448 0.1237 0.0104 0.0041 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.8707-0.2587 ( 9136 PWs) bands (ev): -11.4365 -11.4365 -11.3338 -11.3338 -11.3096 -11.3096 -11.3059 -11.3059 -7.9818 -7.9818 -7.9713 -7.9713 -7.2916 -7.2916 -7.2739 -7.2739 -7.2658 -7.2658 -7.2169 -7.2169 -7.1002 -7.1002 -5.5588 -5.5588 -5.4384 -5.4384 -5.3352 -5.3352 -3.9773 -3.9773 -2.3002 -2.3002 -2.0742 -2.0742 -1.9429 -1.9429 -1.1574 -1.1574 -0.9328 -0.9328 -0.9079 -0.9079 -0.6680 -0.6680 -0.5832 -0.5832 -0.5277 -0.5277 -0.4990 -0.4990 -0.3475 -0.3475 -0.2535 -0.2535 2.6355 2.6355 2.9220 2.9220 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 0.9984 0.9984 0.9872 0.9872 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.8707 0.0862 ( 9144 PWs) bands (ev): -11.4365 -11.4365 -11.3338 -11.3338 -11.3097 -11.3094 -11.3061 -11.3058 -7.9819 -7.9818 -7.9714 -7.9713 -7.2916 -7.2915 -7.2740 -7.2739 -7.2658 -7.2657 -7.2170 -7.2167 -7.1003 -7.1002 -5.5590 -5.5586 -5.4384 -5.4383 -5.3352 -5.3352 -3.9775 -3.9774 -2.2840 -2.2772 -2.0861 -2.0722 -1.9779 -1.9617 -1.1615 -1.1596 -0.9436 -0.9370 -0.8567 -0.8441 -0.6870 -0.6593 -0.6201 -0.6005 -0.5427 -0.5297 -0.4874 -0.4703 -0.3601 -0.3452 -0.2669 -0.2595 2.6354 2.6375 2.9190 2.9208 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 0.9995 0.9986 0.9705 0.9034 0.0028 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.5360-0.1725 ( 9165 PWs) bands (ev): -11.5441 -11.5436 -11.3369 -11.3346 -11.3142 -11.3122 -11.2709 -11.2677 -7.9850 -7.9850 -7.9707 -7.9706 -7.2869 -7.2868 -7.2834 -7.2834 -7.2665 -7.2663 -7.2135 -7.2091 -7.1198 -7.1176 -5.5518 -5.5427 -5.4437 -5.4421 -5.3640 -5.3586 -4.0079 -4.0039 -2.1087 -2.0557 -1.9660 -1.8972 -1.8653 -1.8111 -1.2996 -1.2822 -1.0904 -1.0782 -0.8610 -0.8327 -0.7926 -0.7788 -0.5675 -0.5395 -0.4988 -0.4913 -0.4671 -0.4437 -0.3636 -0.3284 -0.2771 -0.2490 2.9346 2.9365 3.3921 3.3982 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 0.9999 0.9993 0.9871 0.9777 0.8810 0.5694 0.0037 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2013-0.0862 ( 9176 PWs) bands (ev): -11.6751 -11.6748 -11.3822 -11.3819 -11.3178 -11.3174 -11.2380 -11.2369 -7.9923 -7.9923 -7.9693 -7.9693 -7.3011 -7.3011 -7.2773 -7.2773 -7.2677 -7.2676 -7.2023 -7.1985 -7.1561 -7.1548 -5.5282 -5.5206 -5.4510 -5.4501 -5.4177 -5.4167 -4.0500 -4.0497 -1.8284 -1.8068 -1.6748 -1.6575 -1.5366 -1.5193 -1.4385 -1.4134 -1.2890 -1.2668 -0.9052 -0.9024 -0.8081 -0.8013 -0.5300 -0.5135 -0.4157 -0.4069 -0.3633 -0.3540 -0.3047 -0.2946 -0.2095 -0.2070 2.8583 2.8627 3.7888 3.8092 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 0.9987 0.9956 0.1450 0.0815 0.0036 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2013 0.2587 ( 9166 PWs) bands (ev): -11.6610 -11.6604 -11.3826 -11.3820 -11.3510 -11.3505 -11.2206 -11.2193 -7.9923 -7.9923 -7.9692 -7.9692 -7.3011 -7.3011 -7.2772 -7.2772 -7.2676 -7.2676 -7.2025 -7.1968 -7.1586 -7.1564 -5.5287 -5.5162 -5.4549 -5.4530 -5.4217 -5.4199 -4.0123 -4.0117 -1.8275 -1.8013 -1.7450 -1.6952 -1.6528 -1.6128 -1.3710 -1.3351 -1.1317 -1.1150 -0.9259 -0.9067 -0.8670 -0.8563 -0.5078 -0.4873 -0.4465 -0.4342 -0.3689 -0.3584 -0.3418 -0.3264 -0.2481 -0.2430 2.9840 2.9892 3.7984 3.8076 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 0.9932 0.9703 0.6200 0.3974 0.0054 0.0025 0.0007 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2013-0.4312 ( 9172 PWs) bands (ev): -11.6445 -11.6441 -11.3862 -11.3852 -11.3773 -11.3763 -11.2090 -11.2083 -7.9924 -7.9923 -7.9692 -7.9692 -7.3011 -7.3011 -7.2772 -7.2772 -7.2675 -7.2675 -7.2005 -7.1968 -7.1603 -7.1591 -5.5244 -5.5159 -5.4589 -5.4573 -5.4242 -5.4233 -3.9733 -3.9731 -1.8269 -1.8073 -1.7757 -1.7477 -1.6910 -1.6735 -1.2970 -1.2765 -1.0450 -1.0348 -1.0127 -0.9962 -0.8133 -0.8090 -0.4853 -0.4722 -0.4393 -0.4293 -0.4087 -0.3998 -0.3606 -0.3522 -0.3074 -0.2986 3.1195 3.1225 3.7684 3.7837 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 0.9656 0.9152 0.4903 0.3153 0.0918 0.0501 0.0029 0.0016 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.4399 ev ! total energy = -283.10893687 Ry Harris-Foulkes estimate = -283.10893687 Ry estimated scf accuracy < 4.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -157.91308613 Ry hartree contribution = 99.60350627 Ry xc contribution = -73.95310169 Ry ewald contribution = -150.84496858 Ry smearing contrib. (-TS) = -0.00128675 Ry convergence has been achieved in 21 iterations Writing output data file CdHgS4.save init_run : 20.51s CPU 11.16s WALL ( 1 calls) electrons : 1024.82s CPU 549.89s WALL ( 1 calls) Called by init_run: wfcinit : 17.93s CPU 9.34s WALL ( 1 calls) potinit : 0.40s CPU 0.31s WALL ( 1 calls) Called by electrons: c_bands : 802.00s CPU 432.00s WALL ( 21 calls) sum_band : 201.95s CPU 106.74s WALL ( 21 calls) v_of_rho : 2.36s CPU 1.23s WALL ( 22 calls) v_h : 0.14s CPU 0.07s WALL ( 22 calls) v_xc : 2.22s CPU 1.16s WALL ( 22 calls) newd : 17.34s CPU 9.29s WALL ( 22 calls) mix_rho : 1.08s CPU 0.56s WALL ( 21 calls) Called by c_bands: init_us_2 : 2.23s CPU 1.16s WALL ( 3612 calls) cegterg : 769.94s CPU 415.51s WALL ( 1764 calls) Called by sum_band: sum_band:bec : 37.95s CPU 19.25s WALL ( 1764 calls) addusdens : 14.25s CPU 7.98s WALL ( 21 calls) Called by *egterg: h_psi : 540.71s CPU 290.73s WALL ( 5615 calls) s_psi : 28.24s CPU 14.42s WALL ( 5615 calls) g_psi : 0.40s CPU 0.22s WALL ( 3767 calls) cdiaghg : 158.90s CPU 87.41s WALL ( 5531 calls) cegterg:over : 20.81s CPU 11.07s WALL ( 3767 calls) cegterg:upda : 14.04s CPU 7.46s WALL ( 3767 calls) cegterg:last : 5.71s CPU 3.27s WALL ( 1764 calls) cdiaghg:chol : 6.57s CPU 3.62s WALL ( 5531 calls) cdiaghg:inve : 2.16s CPU 1.20s WALL ( 5531 calls) cdiaghg:para : 10.16s CPU 5.57s WALL ( 11062 calls) Called by h_psi: h_psi:vloc : 476.95s CPU 257.72s WALL ( 5615 calls) h_psi:vnl : 63.20s CPU 32.71s WALL ( 5615 calls) add_vuspsi : 37.24s CPU 19.23s WALL ( 5615 calls) General routines calbec : 37.45s CPU 19.33s WALL ( 7379 calls) fft : 6.68s CPU 3.47s WALL ( 666 calls) ffts : 0.44s CPU 0.22s WALL ( 172 calls) fftw : 536.14s CPU 289.33s WALL ( 1138428 calls) interpolate : 1.08s CPU 0.55s WALL ( 172 calls) Parallel routines fft_scatter : 367.82s CPU 196.56s WALL ( 1139266 calls) PWSCF : 17m40.88s CPU 9m41.86s WALL This run was terminated on: 21:48:57 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=