Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13: 0:15 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), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 74 74 21 2504 2504 378 Max 75 75 22 2508 2508 381 Sum 2677 2677 757 90191 90191 13643 bravais-lattice index = 14 lattice parameter (alat) = 9.8638 a.u. unit-cell volume = 638.5556 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 9.863846 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.538268 celldm(5)= 0.538268 celldm(6)= 0.538268 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.538268 0.842774 0.000000 ) a(3) = ( 0.538268 0.294902 0.789494 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.638686 -0.443218 ) b(2) = ( 0.000000 1.186558 -0.443218 ) b(3) = ( 0.000000 0.000000 1.266634 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Li 3.00 6.94100 Li( 1.00) F 7.00 18.99840 F( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 112 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2111057), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4222114), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6333171), wk = 0.0046296 k( 5) = ( 0.0000000 0.1977597 -0.0738697), wk = 0.0092593 k( 6) = ( 0.0000000 0.1977597 0.1372360), wk = 0.0092593 k( 7) = ( 0.0000000 0.1977597 0.3483417), wk = 0.0092593 k( 8) = ( 0.0000000 0.1977597 -0.7071868), wk = 0.0092593 k( 9) = ( 0.0000000 0.1977597 -0.4960811), wk = 0.0092593 k( 10) = ( 0.0000000 0.1977597 -0.2849754), wk = 0.0092593 k( 11) = ( 0.0000000 0.3955193 -0.1477394), wk = 0.0092593 k( 12) = ( 0.0000000 0.3955193 0.0633663), wk = 0.0092593 k( 13) = ( 0.0000000 0.3955193 0.2744720), wk = 0.0092593 k( 14) = ( 0.0000000 0.3955193 -0.7810565), wk = 0.0092593 k( 15) = ( 0.0000000 0.3955193 -0.5699508), wk = 0.0092593 k( 16) = ( 0.0000000 0.3955193 -0.3588451), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5932790 0.2216091), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5932790 0.4327148), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5932790 0.6438205), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5932790 -0.4117080), wk = 0.0046296 k( 21) = ( 0.1666667 -0.1064476 -0.0738697), wk = 0.0092593 k( 22) = ( 0.1666667 -0.1064476 0.1372360), wk = 0.0092593 k( 23) = ( 0.1666667 -0.1064476 0.3483417), wk = 0.0092593 k( 24) = ( 0.1666667 -0.1064476 -0.7071868), wk = 0.0092593 k( 25) = ( 0.1666667 -0.1064476 -0.4960811), wk = 0.0092593 k( 26) = ( 0.1666667 -0.1064476 -0.2849754), wk = 0.0092593 k( 27) = ( 0.1666667 0.0913120 -0.1477394), wk = 0.0092593 k( 28) = ( 0.1666667 0.0913120 0.0633663), wk = 0.0092593 k( 29) = ( 0.1666667 0.0913120 0.2744720), wk = 0.0092593 k( 30) = ( 0.1666667 0.0913120 -0.7810565), wk = 0.0092593 k( 31) = ( 0.1666667 0.0913120 -0.5699508), wk = 0.0092593 k( 32) = ( 0.1666667 0.0913120 -0.3588451), wk = 0.0092593 k( 33) = ( 0.1666667 0.2890717 -0.2216091), wk = 0.0092593 k( 34) = ( 0.1666667 0.2890717 -0.0105034), wk = 0.0092593 k( 35) = ( 0.1666667 0.2890717 0.2006023), wk = 0.0092593 k( 36) = ( 0.1666667 0.2890717 -0.8549262), wk = 0.0092593 k( 37) = ( 0.1666667 0.2890717 -0.6438205), wk = 0.0092593 k( 38) = ( 0.1666667 0.2890717 -0.4327148), wk = 0.0092593 k( 39) = ( 0.1666667 -0.6997266 0.1477394), wk = 0.0092593 k( 40) = ( 0.1666667 -0.6997266 0.3588451), wk = 0.0092593 k( 41) = ( 0.1666667 -0.6997266 0.5699508), wk = 0.0092593 k( 42) = ( 0.1666667 -0.6997266 -0.4855777), wk = 0.0092593 k( 43) = ( 0.1666667 -0.6997266 -0.2744720), wk = 0.0092593 k( 44) = ( 0.1666667 -0.6997266 -0.0633663), wk = 0.0092593 k( 45) = ( 0.1666667 -0.5019669 0.0738697), wk = 0.0092593 k( 46) = ( 0.1666667 -0.5019669 0.2849754), wk = 0.0092593 k( 47) = ( 0.1666667 -0.5019669 0.4960811), wk = 0.0092593 k( 48) = ( 0.1666667 -0.5019669 -0.5594474), wk = 0.0092593 k( 49) = ( 0.1666667 -0.5019669 -0.3483417), wk = 0.0092593 k( 50) = ( 0.1666667 -0.5019669 -0.1372360), wk = 0.0092593 k( 51) = ( 0.1666667 -0.3042073 -0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.3042073 0.2111057), wk = 0.0092593 k( 53) = ( 0.1666667 -0.3042073 0.4222114), wk = 0.0092593 k( 54) = ( 0.1666667 -0.3042073 -0.6333171), wk = 0.0092593 k( 55) = ( 0.1666667 -0.3042073 -0.4222114), wk = 0.0092593 k( 56) = ( 0.1666667 -0.3042073 -0.2111057), wk = 0.0092593 k( 57) = ( 0.3333333 -0.2128953 -0.1477394), wk = 0.0092593 k( 58) = ( 0.3333333 -0.2128953 0.0633663), wk = 0.0092593 k( 59) = ( 0.3333333 -0.2128953 0.2744720), wk = 0.0092593 k( 60) = ( 0.3333333 -0.2128953 -0.7810565), wk = 0.0092593 k( 61) = ( 0.3333333 -0.2128953 -0.5699508), wk = 0.0092593 k( 62) = ( 0.3333333 -0.2128953 -0.3588451), wk = 0.0092593 k( 63) = ( 0.3333333 -0.0151356 -0.2216091), wk = 0.0092593 k( 64) = ( 0.3333333 -0.0151356 -0.0105034), wk = 0.0092593 k( 65) = ( 0.3333333 -0.0151356 0.2006023), wk = 0.0092593 k( 66) = ( 0.3333333 -0.0151356 -0.8549262), wk = 0.0092593 k( 67) = ( 0.3333333 -0.0151356 -0.6438205), wk = 0.0092593 k( 68) = ( 0.3333333 -0.0151356 -0.4327148), wk = 0.0092593 k( 69) = ( 0.3333333 0.1826240 -0.2954788), wk = 0.0092593 k( 70) = ( 0.3333333 0.1826240 -0.0843731), wk = 0.0092593 k( 71) = ( 0.3333333 0.1826240 0.1267326), wk = 0.0092593 k( 72) = ( 0.3333333 0.1826240 -0.9287959), wk = 0.0092593 k( 73) = ( 0.3333333 0.1826240 -0.7176902), wk = 0.0092593 k( 74) = ( 0.3333333 0.1826240 -0.5065845), wk = 0.0092593 k( 75) = ( 0.3333333 -0.8061742 0.0738697), wk = 0.0092593 k( 76) = ( 0.3333333 -0.8061742 0.2849754), wk = 0.0092593 k( 77) = ( 0.3333333 -0.8061742 0.4960811), wk = 0.0092593 k( 78) = ( 0.3333333 -0.8061742 -0.5594474), wk = 0.0092593 k( 79) = ( 0.3333333 -0.8061742 -0.3483417), wk = 0.0092593 k( 80) = ( 0.3333333 -0.8061742 -0.1372360), wk = 0.0092593 k( 81) = ( 0.3333333 -0.6084146 0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.6084146 0.2111057), wk = 0.0092593 k( 83) = ( 0.3333333 -0.6084146 0.4222114), wk = 0.0092593 k( 84) = ( 0.3333333 -0.6084146 -0.6333171), wk = 0.0092593 k( 85) = ( 0.3333333 -0.6084146 -0.4222114), wk = 0.0092593 k( 86) = ( 0.3333333 -0.6084146 -0.2111057), wk = 0.0092593 k( 87) = ( 0.3333333 -0.4106549 -0.0738697), wk = 0.0092593 k( 88) = ( 0.3333333 -0.4106549 0.1372360), wk = 0.0092593 k( 89) = ( 0.3333333 -0.4106549 0.3483417), wk = 0.0092593 k( 90) = ( 0.3333333 -0.4106549 -0.7071868), wk = 0.0092593 k( 91) = ( 0.3333333 -0.4106549 -0.4960811), wk = 0.0092593 k( 92) = ( 0.3333333 -0.4106549 -0.2849754), wk = 0.0092593 k( 93) = ( -0.5000000 0.3193429 0.2216091), wk = 0.0046296 k( 94) = ( -0.5000000 0.3193429 0.4327148), wk = 0.0092593 k( 95) = ( -0.5000000 0.3193429 0.6438205), wk = 0.0092593 k( 96) = ( -0.5000000 0.3193429 -0.4117080), wk = 0.0046296 k( 97) = ( -0.5000000 0.5171026 0.1477394), wk = 0.0092593 k( 98) = ( -0.5000000 0.5171026 0.3588451), wk = 0.0092593 k( 99) = ( -0.5000000 0.5171026 0.5699508), wk = 0.0092593 k( 100) = ( -0.5000000 0.5171026 -0.4855777), wk = 0.0092593 k( 101) = ( -0.5000000 0.5171026 -0.2744720), wk = 0.0092593 k( 102) = ( -0.5000000 0.5171026 -0.0633663), wk = 0.0092593 k( 103) = ( -0.5000000 0.7148622 0.0738697), wk = 0.0092593 k( 104) = ( -0.5000000 0.7148622 0.2849754), wk = 0.0092593 k( 105) = ( -0.5000000 0.7148622 0.4960811), wk = 0.0092593 k( 106) = ( -0.5000000 0.7148622 -0.5594474), wk = 0.0092593 k( 107) = ( -0.5000000 0.7148622 -0.3483417), wk = 0.0092593 k( 108) = ( -0.5000000 0.7148622 -0.1372360), wk = 0.0092593 k( 109) = ( -0.5000000 -0.2739360 0.4432182), wk = 0.0046296 k( 110) = ( -0.5000000 -0.2739360 0.6543239), wk = 0.0092593 k( 111) = ( -0.5000000 -0.2739360 0.8654296), wk = 0.0092593 k( 112) = ( -0.5000000 -0.2739360 -0.1900988), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0092593 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0092593 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0092593 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0092593 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0092593 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0092593 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0092593 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 21) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0092593 k( 23) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0092593 k( 24) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0092593 k( 25) = ( 0.1666667 -0.0000000 -0.3333333), wk = 0.0092593 k( 26) = ( 0.1666667 -0.0000000 -0.1666667), wk = 0.0092593 k( 27) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0092593 k( 28) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593 k( 29) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593 k( 30) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0092593 k( 31) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0092593 k( 32) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0092593 k( 33) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0092593 k( 35) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0092593 k( 36) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0092593 k( 37) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0092593 k( 38) = ( 0.1666667 0.3333333 -0.1666667), wk = 0.0092593 k( 39) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0092593 k( 40) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0092593 k( 41) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0092593 k( 42) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0092593 k( 43) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0092593 k( 44) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0092593 k( 45) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0092593 k( 46) = ( 0.1666667 -0.3333333 0.1666667), wk = 0.0092593 k( 47) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0092593 k( 48) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0092593 k( 49) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0092593 k( 50) = ( 0.1666667 -0.3333333 -0.1666667), wk = 0.0092593 k( 51) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0092593 k( 53) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0092593 k( 54) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 k( 55) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0092593 k( 56) = ( 0.1666667 -0.1666667 -0.1666667), wk = 0.0092593 k( 57) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.0000000 0.1666667), wk = 0.0092593 k( 59) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0092593 k( 60) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0092593 k( 61) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0092593 k( 62) = ( 0.3333333 -0.0000000 -0.1666667), wk = 0.0092593 k( 63) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0092593 k( 64) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0092593 k( 65) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0092593 k( 66) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0092593 k( 67) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0092593 k( 68) = ( 0.3333333 0.1666667 -0.1666667), wk = 0.0092593 k( 69) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0092593 k( 70) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593 k( 71) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 k( 72) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 k( 73) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0092593 k( 74) = ( 0.3333333 0.3333333 -0.1666667), wk = 0.0092593 k( 75) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0092593 k( 76) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0092593 k( 77) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0092593 k( 78) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0092593 k( 79) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0092593 k( 80) = ( 0.3333333 -0.5000000 -0.1666667), wk = 0.0092593 k( 81) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0092593 k( 83) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0092593 k( 84) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 k( 85) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0092593 k( 86) = ( 0.3333333 -0.3333333 -0.1666667), wk = 0.0092593 k( 87) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0092593 k( 88) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0092593 k( 89) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0092593 k( 90) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0092593 k( 91) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0092593 k( 92) = ( 0.3333333 -0.1666667 -0.1666667), wk = 0.0092593 k( 93) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0046296 k( 94) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0092593 k( 95) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0092593 k( 96) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0046296 k( 97) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0092593 k( 98) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0092593 k( 99) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0092593 k( 100) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0092593 k( 101) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0092593 k( 102) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0092593 k( 103) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0092593 k( 104) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0092593 k( 105) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0092593 k( 106) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0092593 k( 107) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0092593 k( 108) = ( -0.5000000 0.3333333 -0.1666667), wk = 0.0092593 k( 109) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 110) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 111) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 112) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 90191 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.59 Mb ( 646, 60) NL pseudopotentials 0.55 Mb ( 323, 112) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2505) G-vector shells 0.02 Mb ( 2045) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.37 Mb ( 646, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.21 Mb ( 112, 2, 60) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 49.99517, renormalised to 50.00000 Starting wfc are 66 randomized atomic wfcs total cpu time spent up to now is 9.6 secs per-process dynamical memory: 84.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 35.5 secs total energy = -327.48320704 Ry Harris-Foulkes estimate = -328.28806558 Ry estimated scf accuracy < 1.07031210 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-03, avg # of iterations = 2.4 total cpu time spent up to now is 64.5 secs total energy = -327.76947719 Ry Harris-Foulkes estimate = -328.20045332 Ry estimated scf accuracy < 0.84040586 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-03, avg # of iterations = 2.0 total cpu time spent up to now is 89.8 secs total energy = -327.94858812 Ry Harris-Foulkes estimate = -327.94939887 Ry estimated scf accuracy < 0.00415776 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.32E-06, avg # of iterations = 4.5 total cpu time spent up to now is 125.8 secs total energy = -327.94976769 Ry Harris-Foulkes estimate = -327.94979448 Ry estimated scf accuracy < 0.00009497 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-07, avg # of iterations = 2.0 total cpu time spent up to now is 151.7 secs total energy = -327.94978972 Ry Harris-Foulkes estimate = -327.94978975 Ry estimated scf accuracy < 0.00000672 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 2.0 total cpu time spent up to now is 177.4 secs total energy = -327.94979088 Ry Harris-Foulkes estimate = -327.94979074 Ry estimated scf accuracy < 0.00000053 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 2.0 total cpu time spent up to now is 202.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11277 PWs) bands (ev): -41.4045 -41.4045 -22.9894 -22.9894 -21.2796 -21.2796 -21.2658 -21.2658 -21.1295 -21.1295 -20.5660 -20.5660 -20.5658 -20.5658 -9.1632 -9.1632 -5.3992 -5.3992 -5.3425 -5.3425 -5.0456 -5.0456 -3.1111 -3.1111 -3.0076 -3.0076 -2.9836 -2.9836 -2.2775 -2.2775 -2.2697 -2.2697 -1.7134 -1.7134 -1.0847 -1.0847 -1.0597 -1.0597 -0.9633 -0.9633 -0.9595 -0.9595 -0.8469 -0.8469 -0.8447 -0.8447 -0.5277 -0.5277 -0.5068 -0.5068 5.0908 5.0908 10.6270 10.6270 10.6803 10.6803 11.5551 11.5551 11.7558 11.7558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2111 ( 11246 PWs) bands (ev): -41.4044 -41.4044 -22.9589 -22.9589 -21.3143 -21.3143 -21.2719 -21.2719 -21.1238 -21.1238 -20.5778 -20.5778 -20.5677 -20.5677 -9.1147 -9.1147 -5.3848 -5.3848 -5.2736 -5.2736 -5.0233 -5.0233 -3.0223 -3.0223 -3.0079 -3.0079 -2.8687 -2.8687 -2.4058 -2.4058 -2.3649 -2.3649 -1.6136 -1.6136 -1.2677 -1.2677 -1.1168 -1.1168 -1.1068 -1.1068 -1.0020 -1.0020 -0.8890 -0.8890 -0.7570 -0.7570 -0.5238 -0.5238 -0.5041 -0.5041 5.2690 5.2690 10.4546 10.4546 10.9163 10.9163 11.6284 11.6284 12.0566 12.0566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4222 ( 11249 PWs) bands (ev): -41.4044 -41.4044 -22.8930 -22.8930 -21.4016 -21.4016 -21.2736 -21.2736 -21.1077 -21.1077 -20.6033 -20.6033 -20.5713 -20.5713 -9.0145 -9.0145 -5.4086 -5.4086 -5.0921 -5.0921 -4.9154 -4.9154 -3.1084 -3.1084 -2.8851 -2.8851 -2.6222 -2.6222 -2.5606 -2.5606 -2.4059 -2.4059 -1.7464 -1.7464 -1.5303 -1.5303 -1.3656 -1.3656 -1.1839 -1.1839 -1.0120 -1.0120 -0.9047 -0.9047 -0.6648 -0.6648 -0.5642 -0.5642 -0.5122 -0.5122 5.5849 5.5849 10.4769 10.4769 11.3084 11.3084 11.6759 11.6759 12.4028 12.4028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6333 ( 11274 PWs) bands (ev): -41.4044 -41.4044 -22.8570 -22.8570 -21.4490 -21.4490 -21.2744 -21.2744 -21.0980 -21.0980 -20.6169 -20.6169 -20.5732 -20.5732 -8.9627 -8.9627 -5.4283 -5.4283 -5.0030 -5.0030 -4.8119 -4.8119 -3.2494 -3.2494 -2.8454 -2.8454 -2.6349 -2.6349 -2.4330 -2.4330 -2.2334 -2.2334 -2.0498 -2.0498 -1.6433 -1.6433 -1.4781 -1.4781 -1.1888 -1.1888 -0.9843 -0.9843 -0.9054 -0.9054 -0.6396 -0.6396 -0.6065 -0.6065 -0.5114 -0.5114 5.7235 5.7235 10.5941 10.5941 11.5237 11.5237 11.8892 11.8892 12.0647 12.0647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1978-0.0739 ( 11246 PWs) bands (ev): -41.4044 -41.4044 -22.9589 -22.9589 -21.3143 -21.3143 -21.2718 -21.2718 -21.1239 -21.1239 -20.5780 -20.5780 -20.5675 -20.5675 -9.1147 -9.1147 -5.3849 -5.3849 -5.2735 -5.2735 -5.0232 -5.0232 -3.0223 -3.0223 -3.0079 -3.0079 -2.8687 -2.8687 -2.4058 -2.4058 -2.3650 -2.3650 -1.6136 -1.6136 -1.2677 -1.2677 -1.1167 -1.1167 -1.1069 -1.1069 -1.0019 -1.0019 -0.8892 -0.8892 -0.7570 -0.7570 -0.5237 -0.5237 -0.5041 -0.5041 5.2690 5.2690 10.4546 10.4546 10.9163 10.9163 11.6283 11.6283 12.0567 12.0567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1978 0.1372 ( 11264 PWs) bands (ev): -41.4044 -41.4044 -22.9512 -22.9512 -21.3001 -21.3001 -21.2836 -21.2836 -21.1367 -21.1367 -20.5916 -20.5916 -20.5567 -20.5567 -9.0952 -9.0952 -5.3462 -5.3462 -5.2672 -5.2672 -5.0294 -5.0294 -3.0821 -3.0821 -2.9238 -2.9238 -2.8331 -2.8331 -2.5148 -2.5148 -2.2878 -2.2878 -1.6205 -1.6205 -1.2988 -1.2988 -1.1542 -1.1542 -1.0951 -1.0951 -1.0245 -1.0245 -0.9379 -0.9379 -0.7542 -0.7542 -0.5383 -0.5383 -0.5082 -0.5082 5.3261 5.3261 10.4174 10.4174 10.9580 10.9580 11.6669 11.6669 12.1697 12.1697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1978 0.3483 ( 11254 PWs) bands (ev): -41.4044 -41.4044 -22.8976 -22.8976 -21.3609 -21.3609 -21.2904 -21.2904 -21.1338 -21.1338 -20.6001 -20.6001 -20.5671 -20.5671 -9.0048 -9.0048 -5.3700 -5.3700 -5.1339 -5.1339 -4.9293 -4.9293 -3.0386 -3.0386 -3.0271 -3.0271 -2.6252 -2.6252 -2.5096 -2.5096 -2.3713 -2.3713 -1.6461 -1.6461 -1.5247 -1.5247 -1.3791 -1.3791 -1.1991 -1.1991 -1.0469 -1.0469 -0.9464 -0.9464 -0.6841 -0.6841 -0.5575 -0.5575 -0.5332 -0.5332 5.5926 5.5926 10.6286 10.6286 11.1435 11.1435 11.4406 11.4406 12.6920 12.6920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1978-0.7072 ( 11275 PWs) bands (ev): -41.4044 -41.4044 -22.8480 -22.8480 -21.4248 -21.4248 -21.3007 -21.3007 -21.1170 -21.1170 -20.5999 -20.5999 -20.5839 -20.5839 -8.9317 -8.9317 -5.3801 -5.3801 -5.0237 -5.0237 -4.8373 -4.8373 -3.2157 -3.2157 -2.8742 -2.8742 -2.6164 -2.6164 -2.4757 -2.4757 -2.3637 -2.3637 -1.8255 -1.8255 -1.6071 -1.6071 -1.4504 -1.4504 -1.2823 -1.2823 -1.0723 -1.0723 -0.9435 -0.9435 -0.6267 -0.6267 -0.5994 -0.5994 -0.5349 -0.5349 5.7800 5.7800 10.7427 10.7427 11.3657 11.3657 11.6324 11.6324 12.3938 12.3938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1978-0.4961 ( 11270 PWs) bands (ev): -41.4044 -41.4044 -22.8572 -22.8572 -21.4167 -21.4167 -21.3082 -21.3082 -21.1043 -21.1043 -20.6083 -20.6083 -20.5742 -20.5742 -8.9530 -8.9530 -5.3528 -5.3528 -5.0609 -5.0609 -4.8956 -4.8956 -3.1272 -3.1272 -2.8623 -2.8623 -2.7027 -2.7027 -2.5034 -2.5034 -2.3708 -2.3708 -1.8693 -1.8693 -1.4958 -1.4958 -1.3616 -1.3616 -1.2538 -1.2538 -1.1179 -1.1179 -0.9533 -0.9533 -0.6212 -0.6212 -0.5802 -0.5802 -0.5192 -0.5192 5.7340 5.7340 10.5334 10.5334 11.3368 11.3368 11.8702 11.8702 12.4038 12.4038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1978-0.2850 ( 11257 PWs) bands (ev): -41.4044 -41.4044 -22.9143 -22.9143 -21.3571 -21.3571 -21.2951 -21.2951 -21.1095 -21.1095 -20.5950 -20.5950 -20.5680 -20.5680 -9.0455 -9.0455 -5.3507 -5.3507 -5.2171 -5.2171 -4.9654 -4.9654 -3.0482 -3.0482 -2.8950 -2.8950 -2.7818 -2.7818 -2.5203 -2.5203 -2.3804 -2.3804 -1.6532 -1.6532 -1.4642 -1.4642 -1.1975 -1.1975 -1.1569 -1.1569 -1.0673 -1.0673 -0.9479 -0.9479 -0.6746 -0.6746 -0.5312 -0.5312 -0.5060 -0.5060 5.4896 5.4896 10.4511 10.4511 11.0831 11.0831 11.6516 11.6516 12.4405 12.4405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3955-0.1477 ( 11249 PWs) bands (ev): -41.4044 -41.4044 -22.8930 -22.8930 -21.4016 -21.4016 -21.2735 -21.2735 -21.1078 -21.1078 -20.6035 -20.6035 -20.5712 -20.5712 -9.0145 -9.0145 -5.4087 -5.4087 -5.0921 -5.0921 -4.9153 -4.9153 -3.1084 -3.1084 -2.8851 -2.8851 -2.6221 -2.6221 -2.5608 -2.5608 -2.4059 -2.4059 -1.7465 -1.7465 -1.5303 -1.5303 -1.3654 -1.3654 -1.1839 -1.1839 -1.0120 -1.0120 -0.9048 -0.9048 -0.6648 -0.6648 -0.5641 -0.5641 -0.5122 -0.5122 5.5849 5.5849 10.4769 10.4769 11.3084 11.3084 11.6759 11.6759 12.4028 12.4028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3955 0.0634 ( 11254 PWs) bands (ev): -41.4044 -41.4044 -22.8976 -22.8976 -21.3634 -21.3634 -21.2871 -21.2871 -21.1330 -21.1330 -20.6184 -20.6184 -20.5503 -20.5503 -9.0062 -9.0062 -5.2997 -5.2997 -5.1602 -5.1602 -4.9859 -4.9859 -3.0661 -3.0661 -2.8526 -2.8526 -2.7647 -2.7647 -2.5426 -2.5426 -2.3511 -2.3511 -1.7061 -1.7061 -1.4712 -1.4712 -1.2553 -1.2553 -1.2253 -1.2253 -1.1117 -1.1117 -0.9607 -0.9607 -0.6775 -0.6775 -0.5597 -0.5597 -0.5302 -0.5302 5.5989 5.5989 10.3474 10.3474 11.1852 11.1852 11.9722 11.9722 12.4561 12.4561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3955 0.2745 ( 11288 PWs) bands (ev): -41.4044 -41.4044 -22.8666 -22.8666 -21.3566 -21.3566 -21.3159 -21.3159 -21.1545 -21.1545 -20.6346 -20.6346 -20.5393 -20.5393 -8.9364 -8.9364 -5.2590 -5.2590 -5.1205 -5.1205 -4.9569 -4.9569 -3.1529 -3.1529 -3.0499 -3.0499 -2.5315 -2.5315 -2.3605 -2.3605 -2.2924 -2.2924 -1.8308 -1.8308 -1.5977 -1.5977 -1.4250 -1.4250 -1.2872 -1.2872 -1.1094 -1.1094 -0.9394 -0.9394 -0.6833 -0.6833 -0.5963 -0.5963 -0.5403 -0.5403 5.7700 5.7700 10.5543 10.5543 11.1508 11.1508 11.6587 11.6587 13.0556 13.0556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3955-0.7811 ( 11273 PWs) bands (ev): -41.4044 -41.4044 -22.8291 -22.8291 -21.3843 -21.3843 -21.3421 -21.3421 -21.1503 -21.1503 -20.6305 -20.6305 -20.5494 -20.5494 -8.8721 -8.8721 -5.2716 -5.2716 -5.0600 -5.0600 -4.8805 -4.8805 -3.2003 -3.2003 -3.0731 -3.0731 -2.4810 -2.4810 -2.4147 -2.4147 -2.2035 -2.2035 -1.8448 -1.8448 -1.7012 -1.7012 -1.5101 -1.5101 -1.2882 -1.2882 -1.2140 -1.2140 -0.9354 -0.9354 -0.6529 -0.6529 -0.6215 -0.6215 -0.5445 -0.5445 5.9118 5.9118 10.8322 10.8322 11.1989 11.1989 11.5584 11.5584 12.8484 12.8484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3955-0.5700 ( 11269 PWs) bands (ev): -41.4044 -41.4044 -22.8244 -22.8244 -21.3960 -21.3960 -21.3562 -21.3562 -21.1279 -21.1279 -20.6116 -20.6116 -20.5703 -20.5703 -8.8806 -8.8806 -5.2495 -5.2495 -5.0650 -5.0650 -4.9022 -4.9022 -3.0951 -3.0951 -2.8818 -2.8818 -2.7277 -2.7277 -2.6565 -2.6565 -2.2839 -2.2839 -1.5998 -1.5998 -1.5574 -1.5574 -1.4858 -1.4858 -1.3393 -1.3393 -1.2843 -1.2843 -0.9559 -0.9559 -0.6227 -0.6227 -0.5896 -0.5896 -0.5539 -0.5539 5.8877 5.8877 10.8443 10.8443 11.0652 11.0652 11.7317 11.7317 12.9313 12.9314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3955-0.3588 ( 11270 PWs) bands (ev): -41.4044 -41.4044 -22.8572 -22.8572 -21.4171 -21.4171 -21.3061 -21.3061 -21.1068 -21.1068 -20.6037 -20.6037 -20.5779 -20.5779 -8.9532 -8.9532 -5.3493 -5.3493 -5.0978 -5.0978 -4.8540 -4.8540 -3.1406 -3.1406 -2.8993 -2.8993 -2.6539 -2.6539 -2.4894 -2.4894 -2.3939 -2.3939 -1.8374 -1.8374 -1.5592 -1.5592 -1.3661 -1.3661 -1.2574 -1.2574 -1.0522 -1.0522 -0.9717 -0.9717 -0.6203 -0.6203 -0.5804 -0.5804 -0.5244 -0.5244 5.7317 5.7317 10.7566 10.7566 11.0359 11.0359 11.6834 11.6834 12.8414 12.8414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5933 0.2216 ( 11274 PWs) bands (ev): -41.4044 -41.4044 -22.8570 -22.8570 -21.4490 -21.4490 -21.2743 -21.2743 -21.0981 -21.0981 -20.6171 -20.6171 -20.5731 -20.5731 -8.9627 -8.9627 -5.4283 -5.4283 -5.0031 -5.0031 -4.8118 -4.8118 -3.2494 -3.2494 -2.8454 -2.8454 -2.6349 -2.6349 -2.4329 -2.4329 -2.2335 -2.2335 -2.0499 -2.0499 -1.6432 -1.6432 -1.4781 -1.4781 -1.1888 -1.1888 -0.9844 -0.9844 -0.9055 -0.9055 -0.6396 -0.6396 -0.6064 -0.6064 -0.5114 -0.5114 5.7235 5.7235 10.5941 10.5941 11.5237 11.5237 11.8892 11.8892 12.0647 12.0647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5933 0.4327 ( 11275 PWs) bands (ev): -41.4044 -41.4044 -22.8481 -22.8481 -21.4254 -21.4254 -21.2986 -21.2986 -21.1175 -21.1175 -20.6219 -20.6219 -20.5628 -20.5628 -8.9332 -8.9332 -5.3348 -5.3348 -5.0393 -5.0393 -4.8787 -4.8787 -3.1217 -3.1217 -2.8659 -2.8659 -2.7702 -2.7702 -2.5106 -2.5106 -2.2532 -2.2532 -1.9077 -1.9077 -1.5292 -1.5292 -1.4411 -1.4411 -1.2744 -1.2744 -1.0745 -1.0745 -0.9623 -0.9623 -0.6393 -0.6393 -0.5876 -0.5876 -0.5359 -0.5359 5.7845 5.7845 10.5450 10.5450 11.3586 11.3586 11.7970 11.7970 12.6905 12.6905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5933 0.6438 ( 11273 PWs) bands (ev): -41.4044 -41.4044 -22.8291 -22.8291 -21.3870 -21.3870 -21.3378 -21.3378 -21.1510 -21.1510 -20.6393 -20.6393 -20.5414 -20.5414 -8.8737 -8.8737 -5.1909 -5.1909 -5.0840 -5.0840 -4.9498 -4.9498 -3.1031 -3.1031 -3.0737 -3.0737 -2.6581 -2.6581 -2.4066 -2.4066 -2.1566 -2.1566 -1.9027 -1.9027 -1.5334 -1.5334 -1.4505 -1.4505 -1.4017 -1.4017 -1.2306 -1.2306 -0.9355 -0.9355 -0.6651 -0.6651 -0.6076 -0.6076 -0.5450 -0.5450 5.9165 5.9165 10.6117 10.6117 11.2227 11.2227 11.7216 11.7216 13.4900 13.4900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5933-0.4117 ( 11258 PWs) bands (ev): -41.4044 -41.4044 -22.8191 -22.8191 -21.3936 -21.3936 -21.3313 -21.3313 -21.1649 -21.1649 -20.6514 -20.6514 -20.5309 -20.5309 -8.8437 -8.8437 -5.2158 -5.2158 -5.0687 -5.0687 -4.8982 -4.8982 -3.2286 -3.2286 -3.1754 -3.1754 -2.3639 -2.3639 -2.1544 -2.1544 -2.1036 -2.1036 -2.0429 -2.0429 -1.8567 -1.8567 -1.5833 -1.5833 -1.3940 -1.3940 -1.1130 -1.1130 -0.9134 -0.9134 -0.6946 -0.6946 -0.6502 -0.6502 -0.5264 -0.5264 5.9876 5.9876 10.7183 10.7183 11.1959 11.1959 11.6745 11.6745 13.1898 13.1898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1064-0.0739 ( 11246 PWs) bands (ev): -41.4044 -41.4044 -22.9589 -22.9589 -21.3144 -21.3144 -21.2717 -21.2717 -21.1239 -21.1239 -20.5778 -20.5778 -20.5677 -20.5677 -9.1147 -9.1147 -5.3849 -5.3849 -5.2735 -5.2735 -5.0233 -5.0233 -3.0223 -3.0223 -3.0079 -3.0079 -2.8687 -2.8687 -2.4059 -2.4059 -2.3648 -2.3648 -1.6136 -1.6136 -1.2677 -1.2677 -1.1167 -1.1167 -1.1068 -1.1068 -1.0019 -1.0019 -0.8891 -0.8891 -0.7571 -0.7571 -0.5237 -0.5237 -0.5041 -0.5041 5.2690 5.2690 10.4546 10.4546 10.9163 10.9163 11.6284 11.6284 12.0566 12.0566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1064 0.1372 ( 11264 PWs) bands (ev): -41.4044 -41.4044 -22.9512 -22.9512 -21.3000 -21.3000 -21.2836 -21.2836 -21.1368 -21.1368 -20.5915 -20.5915 -20.5568 -20.5568 -9.0952 -9.0952 -5.3463 -5.3463 -5.2672 -5.2672 -5.0294 -5.0294 -3.0822 -3.0822 -2.9237 -2.9237 -2.8331 -2.8331 -2.5147 -2.5147 -2.2878 -2.2878 -1.6205 -1.6205 -1.2988 -1.2988 -1.1541 -1.1541 -1.0951 -1.0951 -1.0245 -1.0245 -0.9380 -0.9380 -0.7542 -0.7542 -0.5383 -0.5383 -0.5082 -0.5082 5.3261 5.3261 10.4174 10.4174 10.9581 10.9581 11.6669 11.6669 12.1697 12.1697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1064 0.3483 ( 11254 PWs) bands (ev): -41.4044 -41.4044 -22.8976 -22.8976 -21.3633 -21.3633 -21.2873 -21.2873 -21.1329 -21.1329 -20.6183 -20.6183 -20.5504 -20.5504 -9.0062 -9.0062 -5.2997 -5.2997 -5.1602 -5.1602 -4.9859 -4.9859 -3.0661 -3.0661 -2.8526 -2.8526 -2.7646 -2.7646 -2.5426 -2.5426 -2.3511 -2.3511 -1.7060 -1.7060 -1.4714 -1.4714 -1.2554 -1.2554 -1.2252 -1.2252 -1.1116 -1.1116 -0.9607 -0.9607 -0.6775 -0.6775 -0.5597 -0.5597 -0.5301 -0.5301 5.5989 5.5989 10.3474 10.3474 11.1853 11.1853 11.9722 11.9722 12.4561 12.4561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1064-0.7072 ( 11275 PWs) bands (ev): -41.4044 -41.4044 -22.8481 -22.8481 -21.4254 -21.4254 -21.2987 -21.2987 -21.1174 -21.1174 -20.6218 -20.6218 -20.5629 -20.5629 -8.9332 -8.9332 -5.3347 -5.3347 -5.0393 -5.0393 -4.8788 -4.8788 -3.1217 -3.1217 -2.8658 -2.8658 -2.7702 -2.7702 -2.5106 -2.5106 -2.2531 -2.2531 -1.9076 -1.9076 -1.5293 -1.5293 -1.4412 -1.4412 -1.2745 -1.2745 -1.0744 -1.0744 -0.9623 -0.9623 -0.6394 -0.6394 -0.5875 -0.5875 -0.5359 -0.5359 5.7845 5.7845 10.5449 10.5449 11.3586 11.3586 11.7970 11.7970 12.6905 12.6905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1064-0.4961 ( 11270 PWs) bands (ev): -41.4044 -41.4044 -22.8572 -22.8572 -21.4172 -21.4172 -21.3060 -21.3060 -21.1068 -21.1068 -20.6035 -20.6035 -20.5781 -20.5781 -8.9532 -8.9532 -5.3492 -5.3492 -5.0978 -5.0978 -4.8542 -4.8542 -3.1406 -3.1406 -2.8993 -2.8993 -2.6538 -2.6538 -2.4893 -2.4893 -2.3939 -2.3939 -1.8375 -1.8375 -1.5591 -1.5591 -1.3661 -1.3661 -1.2576 -1.2576 -1.0521 -1.0521 -0.9717 -0.9717 -0.6203 -0.6203 -0.5805 -0.5805 -0.5244 -0.5244 5.7317 5.7317 10.7566 10.7566 11.0360 11.0360 11.6835 11.6835 12.8414 12.8414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1064-0.2850 ( 11257 PWs) bands (ev): -41.4044 -41.4044 -22.9143 -22.9143 -21.3572 -21.3572 -21.2950 -21.2950 -21.1095 -21.1095 -20.5949 -20.5949 -20.5680 -20.5680 -9.0455 -9.0455 -5.3507 -5.3507 -5.2171 -5.2171 -4.9655 -4.9655 -3.0483 -3.0483 -2.8949 -2.8949 -2.7819 -2.7819 -2.5203 -2.5203 -2.3804 -2.3804 -1.6532 -1.6532 -1.4642 -1.4642 -1.1975 -1.1975 -1.1570 -1.1570 -1.0673 -1.0673 -0.9478 -0.9478 -0.6746 -0.6746 -0.5312 -0.5312 -0.5060 -0.5060 5.4896 5.4896 10.4511 10.4511 11.0831 11.0831 11.6516 11.6516 12.4405 12.4405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0913-0.1477 ( 11264 PWs) bands (ev): -41.4044 -41.4044 -22.9512 -22.9512 -21.3000 -21.3000 -21.2836 -21.2836 -21.1368 -21.1368 -20.5914 -20.5914 -20.5569 -20.5569 -9.0952 -9.0952 -5.3463 -5.3463 -5.2672 -5.2672 -5.0294 -5.0294 -3.0822 -3.0822 -2.9237 -2.9237 -2.8330 -2.8330 -2.5147 -2.5147 -2.2879 -2.2879 -1.6205 -1.6205 -1.2989 -1.2989 -1.1540 -1.1540 -1.0950 -1.0950 -1.0246 -1.0246 -0.9380 -0.9380 -0.7542 -0.7542 -0.5384 -0.5384 -0.5082 -0.5082 5.3261 5.3261 10.4174 10.4174 10.9580 10.9580 11.6669 11.6669 12.1697 12.1697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0913 0.0634 ( 11331 PWs) bands (ev): -41.4045 -41.4045 -22.9673 -22.9673 -21.2759 -21.2759 -21.2618 -21.2618 -21.1634 -21.1634 -20.5722 -20.5722 -20.5720 -20.5720 -9.1135 -9.1135 -5.3306 -5.3306 -5.2721 -5.2721 -5.0530 -5.0530 -3.0464 -3.0464 -2.9475 -2.9475 -2.9198 -2.9198 -2.3628 -2.3628 -2.3520 -2.3520 -1.6978 -1.6978 -1.1343 -1.1343 -1.1174 -1.1174 -1.0704 -1.0704 -0.9978 -0.9978 -0.9837 -0.9837 -0.8418 -0.8418 -0.5443 -0.5443 -0.5242 -0.5242 5.2569 5.2569 10.2465 10.2465 11.2088 11.2088 11.7333 11.7333 11.9364 11.9364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0913 0.2745 ( 11274 PWs) bands (ev): -41.4044 -41.4044 -22.9277 -22.9277 -21.3206 -21.3206 -21.2592 -21.2592 -21.1689 -21.1689 -20.5928 -20.5928 -20.5669 -20.5669 -9.0444 -9.0444 -5.3255 -5.3255 -5.1515 -5.1515 -5.0163 -5.0163 -2.9783 -2.9783 -2.9226 -2.9226 -2.7903 -2.7903 -2.5427 -2.5427 -2.3822 -2.3822 -1.5973 -1.5973 -1.4272 -1.4272 -1.2320 -1.2320 -1.1645 -1.1645 -1.0603 -1.0603 -1.0032 -1.0032 -0.7631 -0.7631 -0.5647 -0.5647 -0.5389 -0.5389 5.4814 5.4814 10.2782 10.2782 11.2660 11.2660 11.8743 11.8743 12.3314 12.3314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0913-0.7811 ( 11277 PWs) bands (ev): -41.4044 -41.4044 -22.8670 -22.8670 -21.4040 -21.4040 -21.2709 -21.2709 -21.1462 -21.1462 -20.6063 -20.6063 -20.5725 -20.5725 -8.9535 -8.9535 -5.3564 -5.3564 -5.0274 -5.0274 -4.8907 -4.8907 -3.1196 -3.1196 -2.8438 -2.8438 -2.6618 -2.6618 -2.4959 -2.4959 -2.4458 -2.4458 -1.7380 -1.7380 -1.5334 -1.5334 -1.4836 -1.4836 -1.2161 -1.2161 -1.0789 -1.0789 -1.0118 -1.0118 -0.6671 -0.6671 -0.6103 -0.6103 -0.5448 -0.5448 5.7404 5.7404 10.5448 10.5448 11.2783 11.2783 12.1080 12.1080 12.2952 12.2952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0913-0.5700 ( 11280 PWs) bands (ev): -41.4044 -41.4044 -22.8479 -22.8479 -21.4328 -21.4328 -21.2895 -21.2895 -21.1194 -21.1194 -20.6155 -20.6155 -20.5691 -20.5691 -8.9334 -8.9334 -5.3631 -5.3631 -5.0135 -5.0135 -4.8710 -4.8710 -3.1943 -3.1943 -2.8895 -2.8895 -2.5992 -2.5992 -2.5100 -2.5100 -2.2208 -2.2208 -2.0331 -2.0331 -1.6133 -1.6133 -1.3424 -1.3424 -1.2097 -1.2097 -1.1027 -1.1027 -0.9983 -0.9983 -0.6396 -0.6396 -0.6116 -0.6116 -0.5204 -0.5204 5.7899 5.7899 10.7372 10.7372 11.1953 11.1953 11.6857 11.6857 12.6832 12.6832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0913-0.3588 ( 11262 PWs) bands (ev): -41.4044 -41.4044 -22.8929 -22.8929 -21.3760 -21.3760 -21.2971 -21.2971 -21.1151 -21.1151 -20.6118 -20.6118 -20.5579 -20.5579 -9.0061 -9.0061 -5.3379 -5.3379 -5.1643 -5.1643 -4.9528 -4.9528 -3.1137 -3.1137 -2.8866 -2.8866 -2.7116 -2.7116 -2.5085 -2.5085 -2.3261 -2.3261 -1.7529 -1.7529 -1.5583 -1.5583 -1.2117 -1.2117 -1.1629 -1.1629 -1.0861 -1.0861 -0.9829 -0.9829 -0.6690 -0.6690 -0.5541 -0.5541 -0.5077 -0.5077 5.5998 5.5998 10.5263 10.5263 11.0833 11.0833 11.6242 11.6242 12.6823 12.6823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2891-0.2216 ( 11254 PWs) bands (ev): -41.4044 -41.4044 -22.8976 -22.8976 -21.3608 -21.3608 -21.2904 -21.2904 -21.1338 -21.1338 -20.5999 -20.5999 -20.5673 -20.5673 -9.0048 -9.0048 -5.3701 -5.3701 -5.1339 -5.1339 -4.9292 -4.9292 -3.0386 -3.0386 -3.0271 -3.0271 -2.6251 -2.6251 -2.5095 -2.5095 -2.3714 -2.3714 -1.6461 -1.6461 -1.5247 -1.5247 -1.3789 -1.3789 -1.1992 -1.1992 -1.0469 -1.0469 -0.9466 -0.9466 -0.6840 -0.6840 -0.5575 -0.5575 -0.5332 -0.5332 5.5926 5.5926 10.6286 10.6286 11.1435 11.1435 11.4406 11.4406 12.6920 12.6920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2891-0.0105 ( 11274 PWs) bands (ev): -41.4044 -41.4044 -22.9277 -22.9277 -21.3206 -21.3206 -21.2592 -21.2592 -21.1689 -21.1689 -20.5928 -20.5928 -20.5669 -20.5669 -9.0444 -9.0444 -5.3256 -5.3256 -5.1515 -5.1515 -5.0163 -5.0163 -2.9783 -2.9783 -2.9226 -2.9226 -2.7904 -2.7904 -2.5427 -2.5427 -2.3822 -2.3822 -1.5973 -1.5973 -1.4272 -1.4272 -1.2320 -1.2320 -1.1646 -1.1646 -1.0602 -1.0602 -1.0033 -1.0033 -0.7631 -0.7631 -0.5647 -0.5647 -0.5390 -0.5390 5.4814 5.4814 10.2783 10.2783 11.2660 11.2660 11.8743 11.8743 12.3314 12.3314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2891 0.2006 ( 11291 PWs) bands (ev): -41.4044 -41.4044 -22.9114 -22.9114 -21.2954 -21.2954 -21.2798 -21.2798 -21.1953 -21.1953 -20.6074 -20.6074 -20.5577 -20.5577 -9.0047 -9.0047 -5.2499 -5.2499 -5.1225 -5.1225 -5.0335 -5.0335 -3.0400 -3.0400 -2.8792 -2.8792 -2.7470 -2.7470 -2.5489 -2.5489 -2.3207 -2.3207 -1.6073 -1.6073 -1.5451 -1.5451 -1.3207 -1.3207 -1.1746 -1.1746 -1.0746 -1.0746 -1.0540 -1.0540 -0.7599 -0.7599 -0.5846 -0.5846 -0.5608 -0.5608 5.5915 5.5915 10.2158 10.2158 11.4164 11.4164 11.8877 11.8877 12.6017 12.6017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2891-0.8549 ( 11286 PWs) bands (ev): -41.4044 -41.4044 -22.8629 -22.8629 -21.3559 -21.3559 -21.2940 -21.2940 -21.1845 -21.1845 -20.6072 -20.6072 -20.5671 -20.5671 -8.9231 -8.9231 -5.2835 -5.2835 -5.0517 -5.0517 -4.9145 -4.9145 -3.1040 -3.1040 -2.9664 -2.9664 -2.5612 -2.5612 -2.4757 -2.4757 -2.3982 -2.3982 -1.6487 -1.6487 -1.6062 -1.6062 -1.4439 -1.4439 -1.3109 -1.3109 -1.1735 -1.1735 -1.0375 -1.0375 -0.6853 -0.6853 -0.6103 -0.6103 -0.5736 -0.5736 5.8039 5.8039 10.4958 10.4958 11.4633 11.4633 11.7658 11.7658 12.6765 12.6765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2891-0.6438 ( 11275 PWs) bands (ev): -41.4044 -41.4044 -22.8294 -22.8294 -21.4054 -21.4054 -21.3206 -21.3206 -21.1501 -21.1501 -20.5976 -20.5976 -20.5824 -20.5824 -8.8808 -8.8808 -5.2920 -5.2920 -4.9972 -4.9972 -4.9084 -4.9084 -3.1482 -3.1482 -2.8808 -2.8808 -2.6937 -2.6937 -2.5765 -2.5765 -2.2114 -2.2114 -1.8187 -1.8187 -1.5603 -1.5603 -1.4161 -1.4161 -1.3266 -1.3266 -1.2150 -1.2150 -1.0418 -1.0418 -0.6449 -0.6449 -0.6045 -0.6045 -0.5588 -0.5588 5.8979 5.8979 10.8313 10.8313 11.2095 11.2095 11.7034 11.7034 12.6758 12.6758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2891-0.4327 ( 11271 PWs) bands (ev): -41.4044 -41.4044 -22.8480 -22.8480 -21.3958 -21.3958 -21.3282 -21.3282 -21.1239 -21.1239 -20.6101 -20.6101 -20.5685 -20.5685 -8.9229 -8.9229 -5.3030 -5.3030 -5.1135 -5.1135 -4.8719 -4.8719 -3.1310 -3.1310 -3.0322 -3.0322 -2.5311 -2.5311 -2.4238 -2.4238 -2.3856 -2.3856 -1.8432 -1.8432 -1.5921 -1.5921 -1.4049 -1.4049 -1.2507 -1.2507 -1.0713 -1.0713 -1.0267 -1.0267 -0.6271 -0.6271 -0.5938 -0.5938 -0.5320 -0.5320 5.7966 5.7966 10.8497 10.8497 11.0956 11.0956 11.4716 11.4716 13.0181 13.0181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6997 0.1477 ( 11275 PWs) bands (ev): -41.4044 -41.4044 -22.8480 -22.8480 -21.4248 -21.4248 -21.3007 -21.3007 -21.1171 -21.1171 -20.5998 -20.5998 -20.5839 -20.5839 -8.9317 -8.9317 -5.3802 -5.3802 -5.0237 -5.0237 -4.8371 -4.8371 -3.2157 -3.2157 -2.8742 -2.8742 -2.6165 -2.6165 -2.4757 -2.4757 -2.3637 -2.3637 -1.8255 -1.8255 -1.6070 -1.6070 -1.4504 -1.4504 -1.2822 -1.2822 -1.0724 -1.0724 -0.9437 -0.9437 -0.6266 -0.6266 -0.5994 -0.5994 -0.5350 -0.5350 5.7800 5.7800 10.7427 10.7427 11.3657 11.3657 11.6324 11.6324 12.3938 12.3938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6997 0.3588 ( 11277 PWs) bands (ev): -41.4044 -41.4044 -22.8670 -22.8670 -21.4040 -21.4040 -21.2708 -21.2708 -21.1463 -21.1463 -20.6065 -20.6065 -20.5724 -20.5724 -8.9535 -8.9535 -5.3564 -5.3564 -5.0275 -5.0275 -4.8906 -4.8906 -3.1196 -3.1196 -2.8438 -2.8438 -2.6619 -2.6619 -2.4958 -2.4958 -2.4458 -2.4458 -1.7381 -1.7381 -1.5334 -1.5334 -1.4835 -1.4835 -1.2161 -1.2161 -1.0789 -1.0789 -1.0118 -1.0118 -0.6671 -0.6671 -0.6102 -0.6102 -0.5449 -0.5449 5.7404 5.7404 10.5448 10.5448 11.2783 11.2783 12.1080 12.1080 12.2952 12.2952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6997 0.5700 ( 11286 PWs) bands (ev): -41.4044 -41.4044 -22.8629 -22.8629 -21.3585 -21.3585 -21.2891 -21.2891 -21.1859 -21.1859 -20.6221 -20.6221 -20.5531 -20.5531 -8.9246 -8.9246 -5.1955 -5.1955 -5.0731 -5.0731 -4.9943 -4.9943 -3.0189 -3.0189 -2.8941 -2.8941 -2.7968 -2.7968 -2.4166 -2.4166 -2.3764 -2.3764 -1.7561 -1.7561 -1.5056 -1.5056 -1.3969 -1.3969 -1.3145 -1.3145 -1.1828 -1.1828 -1.0433 -1.0433 -0.6893 -0.6893 -0.6063 -0.6063 -0.5820 -0.5820 5.8087 5.8087 10.3848 10.3848 11.2961 11.2961 12.0436 12.0436 13.0154 13.0154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6997-0.4856 ( 11264 PWs) bands (ev): -41.4044 -41.4044 -22.8394 -22.8394 -21.3593 -21.3593 -21.3134 -21.3134 -21.1940 -21.1940 -20.6330 -20.6330 -20.5446 -20.5446 -8.8737 -8.8737 -5.1838 -5.1838 -5.0686 -5.0686 -4.9433 -4.9433 -3.1539 -3.1539 -3.0495 -3.0495 -2.5160 -2.5160 -2.3699 -2.3699 -2.2398 -2.2398 -1.8268 -1.8268 -1.6574 -1.6574 -1.5037 -1.5037 -1.4142 -1.4142 -1.1175 -1.1175 -1.0324 -1.0324 -0.6928 -0.6928 -0.6334 -0.6334 -0.5698 -0.5698 5.9258 5.9258 10.5148 10.5148 11.3843 11.3843 11.7768 11.7768 13.2351 13.2351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6997-0.2745 ( 11264 PWs) bands (ev): -41.4044 -41.4044 -22.8197 -22.8197 -21.3824 -21.3824 -21.3427 -21.3427 -21.1673 -21.1673 -20.6255 -20.6255 -20.5534 -20.5534 -8.8515 -8.8515 -5.1858 -5.1858 -5.0628 -5.0628 -4.9339 -4.9339 -3.1104 -3.1104 -3.0248 -3.0248 -2.6622 -2.6622 -2.4968 -2.4968 -2.0946 -2.0946 -1.8739 -1.8739 -1.6584 -1.6584 -1.4021 -1.4021 -1.3546 -1.3546 -1.2205 -1.2205 -1.0590 -1.0590 -0.6613 -0.6613 -0.6170 -0.6170 -0.5588 -0.5588 5.9654 5.9654 10.7378 10.7378 11.3190 11.3190 11.5604 11.5604 13.1759 13.1759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6997-0.0634 ( 11284 PWs) bands (ev): -41.4044 -41.4044 -22.8244 -22.8244 -21.3991 -21.3991 -21.3521 -21.3521 -21.1292 -21.1292 -20.6096 -20.6096 -20.5720 -20.5720 -8.8806 -8.8806 -5.2500 -5.2500 -5.0671 -5.0671 -4.8987 -4.8987 -3.0970 -3.0970 -2.8909 -2.8909 -2.7700 -2.7700 -2.5961 -2.5961 -2.2696 -2.2696 -1.6490 -1.6490 -1.5620 -1.5620 -1.5092 -1.5092 -1.3793 -1.3793 -1.0927 -1.0927 -1.0545 -1.0545 -0.6286 -0.6286 -0.5777 -0.5777 -0.5579 -0.5579 5.8877 5.8877 10.7641 10.7641 11.3275 11.3275 11.4824 11.4824 13.1233 13.1233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5020 0.0739 ( 11270 PWs) bands (ev): -41.4044 -41.4044 -22.8572 -22.8572 -21.4168 -21.4168 -21.3081 -21.3081 -21.1044 -21.1044 -20.6084 -20.6084 -20.5740 -20.5740 -8.9530 -8.9530 -5.3529 -5.3529 -5.0608 -5.0608 -4.8957 -4.8957 -3.1272 -3.1272 -2.8623 -2.8623 -2.7027 -2.7027 -2.5034 -2.5034 -2.3709 -2.3709 -1.8694 -1.8694 -1.4957 -1.4957 -1.3614 -1.3614 -1.2539 -1.2539 -1.1180 -1.1180 -0.9535 -0.9535 -0.6212 -0.6212 -0.5801 -0.5801 -0.5193 -0.5193 5.7340 5.7340 10.5335 10.5335 11.3368 11.3368 11.8702 11.8702 12.4038 12.4038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5020 0.2850 ( 11280 PWs) bands (ev): -41.4044 -41.4044 -22.8479 -22.8479 -21.4327 -21.4327 -21.2895 -21.2895 -21.1195 -21.1195 -20.6157 -20.6157 -20.5690 -20.5690 -8.9334 -8.9334 -5.3632 -5.3632 -5.0134 -5.0134 -4.8710 -4.8710 -3.1944 -3.1944 -2.8895 -2.8895 -2.5992 -2.5992 -2.5100 -2.5100 -2.2209 -2.2209 -2.0332 -2.0332 -1.6133 -1.6133 -1.3423 -1.3423 -1.2096 -1.2096 -1.1028 -1.1028 -0.9983 -0.9983 -0.6397 -0.6397 -0.6115 -0.6115 -0.5203 -0.5203 5.7899 5.7899 10.7372 10.7372 11.1952 11.1952 11.6857 11.6857 12.6832 12.6832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5020 0.4961 ( 11275 PWs) bands (ev): -41.4044 -41.4044 -22.8294 -22.8294 -21.4057 -21.4057 -21.3179 -21.3179 -21.1520 -21.1520 -20.6183 -20.6183 -20.5621 -20.5621 -8.8825 -8.8825 -5.2191 -5.2191 -5.0621 -5.0621 -4.9228 -4.9228 -3.0543 -3.0543 -2.9175 -2.9175 -2.6902 -2.6902 -2.6639 -2.6639 -2.1932 -2.1932 -1.8820 -1.8820 -1.5164 -1.5164 -1.3553 -1.3553 -1.3158 -1.3158 -1.2076 -1.2076 -1.0760 -1.0760 -0.6419 -0.6419 -0.6117 -0.6117 -0.5619 -0.5619 5.9005 5.9005 10.7522 10.7522 11.1293 11.1293 11.6892 11.6892 13.3579 13.3579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5020-0.5594 ( 11264 PWs) bands (ev): -41.4044 -41.4044 -22.8197 -22.8197 -21.3834 -21.3834 -21.3417 -21.3417 -21.1674 -21.1674 -20.6253 -20.6253 -20.5536 -20.5536 -8.8515 -8.8515 -5.1846 -5.1846 -5.0631 -5.0631 -4.9347 -4.9347 -3.1118 -3.1118 -3.0340 -3.0340 -2.6407 -2.6407 -2.5134 -2.5134 -2.0731 -2.0731 -1.8492 -1.8492 -1.6748 -1.6748 -1.4968 -1.4968 -1.3168 -1.3168 -1.2056 -1.2056 -1.0356 -1.0356 -0.6565 -0.6565 -0.6286 -0.6286 -0.5574 -0.5574 5.9655 5.9655 10.7636 10.7636 11.2449 11.2449 11.5775 11.5775 13.5220 13.5220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5020-0.3483 ( 11265 PWs) bands (ev): -41.4044 -41.4044 -22.8289 -22.8289 -21.4041 -21.4041 -21.3179 -21.3179 -21.1540 -21.1540 -20.6358 -20.6358 -20.5448 -20.5448 -8.8739 -8.8739 -5.2380 -5.2380 -5.0727 -5.0727 -4.9065 -4.9065 -3.1789 -3.1789 -3.0870 -3.0870 -2.4822 -2.4822 -2.3466 -2.3466 -2.1494 -2.1494 -2.0579 -2.0579 -1.6758 -1.6758 -1.4337 -1.4337 -1.3024 -1.3024 -1.1009 -1.1009 -1.0422 -1.0422 -0.6706 -0.6706 -0.6270 -0.6270 -0.5289 -0.5289 5.9217 5.9217 10.8220 10.8220 11.1019 11.1019 11.5603 11.5603 13.4452 13.4453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5020-0.1372 ( 11271 PWs) bands (ev): -41.4044 -41.4044 -22.8480 -22.8480 -21.3971 -21.3971 -21.3256 -21.3256 -21.1243 -21.1243 -20.6251 -20.6251 -20.5544 -20.5544 -8.9245 -8.9245 -5.2307 -5.2307 -5.1438 -5.1438 -4.9244 -4.9244 -3.0797 -3.0797 -2.9550 -2.9550 -2.7280 -2.7280 -2.4398 -2.4398 -2.3313 -2.3313 -1.8698 -1.8698 -1.5349 -1.5349 -1.3093 -1.3093 -1.2192 -1.2192 -1.1518 -1.1518 -1.0694 -1.0694 -0.6407 -0.6407 -0.5693 -0.5693 -0.5345 -0.5345 5.8008 5.8008 10.5735 10.5735 11.1789 11.1789 11.7246 11.7246 13.0628 13.0628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3042-0.0000 ( 11257 PWs) bands (ev): -41.4044 -41.4044 -22.9143 -22.9143 -21.3572 -21.3572 -21.2949 -21.2949 -21.1096 -21.1096 -20.5951 -20.5951 -20.5678 -20.5678 -9.0455 -9.0455 -5.3508 -5.3508 -5.2170 -5.2170 -4.9654 -4.9654 -3.0483 -3.0483 -2.8949 -2.8949 -2.7819 -2.7819 -2.5204 -2.5204 -2.3803 -2.3803 -1.6533 -1.6533 -1.4641 -1.4641 -1.1975 -1.1975 -1.1569 -1.1569 -1.0672 -1.0672 -0.9480 -0.9480 -0.6747 -0.6747 -0.5311 -0.5311 -0.5060 -0.5060 5.4896 5.4896 10.4511 10.4511 11.0831 11.0831 11.6516 11.6516 12.4405 12.4405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3042 0.2111 ( 11262 PWs) bands (ev): -41.4044 -41.4044 -22.8929 -22.8929 -21.3760 -21.3760 -21.2971 -21.2971 -21.1151 -21.1151 -20.6120 -20.6120 -20.5577 -20.5577 -9.0061 -9.0061 -5.3380 -5.3380 -5.1642 -5.1642 -4.9528 -4.9528 -3.1137 -3.1137 -2.8867 -2.8867 -2.7116 -2.7116 -2.5086 -2.5086 -2.3260 -2.3260 -1.7529 -1.7529 -1.5583 -1.5583 -1.2116 -1.2116 -1.1630 -1.1630 -1.0860 -1.0860 -0.9830 -0.9830 -0.6691 -0.6691 -0.5540 -0.5540 -0.5077 -0.5077 5.5998 5.5998 10.5263 10.5263 11.0833 11.0833 11.6241 11.6241 12.6823 12.6823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3042 0.4222 ( 11271 PWs) bands (ev): -41.4044 -41.4044 -22.8480 -22.8480 -21.3969 -21.3969 -21.3258 -21.3258 -21.1242 -21.1242 -20.6251 -20.6251 -20.5545 -20.5545 -8.9245 -8.9245 -5.2306 -5.2306 -5.1439 -5.1439 -4.9243 -4.9243 -3.0797 -3.0797 -2.9549 -2.9549 -2.7280 -2.7280 -2.4399 -2.4399 -2.3313 -2.3313 -1.8697 -1.8697 -1.5350 -1.5350 -1.3093 -1.3093 -1.2193 -1.2193 -1.1517 -1.1517 -1.0693 -1.0693 -0.6408 -0.6408 -0.5693 -0.5693 -0.5345 -0.5345 5.8008 5.8008 10.5735 10.5735 11.1789 11.1789 11.7247 11.7247 13.0628 13.0628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3042-0.6333 ( 11284 PWs) bands (ev): -41.4044 -41.4044 -22.8243 -22.8243 -21.3991 -21.3991 -21.3522 -21.3522 -21.1292 -21.1292 -20.6097 -20.6097 -20.5720 -20.5720 -8.8806 -8.8806 -5.2499 -5.2499 -5.0671 -5.0671 -4.8988 -4.8988 -3.0970 -3.0970 -2.8908 -2.8908 -2.7700 -2.7700 -2.5960 -2.5960 -2.2696 -2.2696 -1.6490 -1.6490 -1.5621 -1.5621 -1.5093 -1.5093 -1.3794 -1.3794 -1.0926 -1.0926 -1.0544 -1.0544 -0.6287 -0.6287 -0.5777 -0.5777 -0.5578 -0.5578 5.8877 5.8877 10.7641 10.7641 11.3275 11.3275 11.4824 11.4824 13.1233 13.1233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3042-0.4222 ( 11271 PWs) bands (ev): -41.4044 -41.4044 -22.8479 -22.8479 -21.3960 -21.3960 -21.3280 -21.3280 -21.1239 -21.1239 -20.6103 -20.6103 -20.5684 -20.5684 -8.9229 -8.9229 -5.3030 -5.3030 -5.1134 -5.1134 -4.8721 -4.8721 -3.1311 -3.1311 -3.0321 -3.0321 -2.5310 -2.5310 -2.4238 -2.4238 -2.3857 -2.3857 -1.8433 -1.8433 -1.5921 -1.5921 -1.4051 -1.4051 -1.2506 -1.2506 -1.0712 -1.0712 -1.0265 -1.0265 -0.6271 -0.6271 -0.5938 -0.5938 -0.5320 -0.5320 5.7965 5.7965 10.8498 10.8498 11.0955 11.0955 11.4716 11.4716 13.0180 13.0180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3042-0.2111 ( 11262 PWs) bands (ev): -41.4044 -41.4044 -22.8929 -22.8929 -21.3761 -21.3761 -21.2969 -21.2969 -21.1151 -21.1151 -20.6120 -20.6120 -20.5577 -20.5577 -9.0061 -9.0061 -5.3379 -5.3379 -5.1642 -5.1642 -4.9528 -4.9528 -3.1137 -3.1137 -2.8867 -2.8867 -2.7117 -2.7117 -2.5085 -2.5085 -2.3260 -2.3260 -1.7528 -1.7528 -1.5583 -1.5583 -1.2117 -1.2117 -1.1629 -1.1629 -1.0861 -1.0861 -0.9828 -0.9828 -0.6691 -0.6691 -0.5540 -0.5540 -0.5078 -0.5078 5.5998 5.5998 10.5263 10.5263 11.0833 11.0833 11.6242 11.6242 12.6822 12.6822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2129-0.1477 ( 11249 PWs) bands (ev): -41.4044 -41.4044 -22.8930 -22.8930 -21.4017 -21.4017 -21.2735 -21.2735 -21.1078 -21.1078 -20.6033 -20.6033 -20.5713 -20.5713 -9.0145 -9.0145 -5.4086 -5.4086 -5.0921 -5.0921 -4.9154 -4.9154 -3.1084 -3.1084 -2.8851 -2.8851 -2.6221 -2.6221 -2.5606 -2.5606 -2.4060 -2.4060 -1.7465 -1.7465 -1.5303 -1.5303 -1.3655 -1.3655 -1.1838 -1.1838 -1.0121 -1.0121 -0.9047 -0.9047 -0.6648 -0.6648 -0.5641 -0.5641 -0.5123 -0.5123 5.5849 5.5849 10.4769 10.4769 11.3084 11.3084 11.6759 11.6759 12.4028 12.4028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2129 0.0634 ( 11254 PWs) bands (ev): -41.4044 -41.4044 -22.8976 -22.8976 -21.3609 -21.3609 -21.2903 -21.2903 -21.1339 -21.1339 -20.6000 -20.6000 -20.5672 -20.5672 -9.0048 -9.0048 -5.3701 -5.3701 -5.1339 -5.1339 -4.9293 -4.9293 -3.0386 -3.0386 -3.0271 -3.0271 -2.6252 -2.6252 -2.5095 -2.5095 -2.3713 -2.3713 -1.6463 -1.6463 -1.5245 -1.5245 -1.3790 -1.3790 -1.1992 -1.1992 -1.0470 -1.0470 -0.9464 -0.9464 -0.6841 -0.6841 -0.5574 -0.5574 -0.5332 -0.5332 5.5926 5.5926 10.6286 10.6286 11.1435 11.1435 11.4406 11.4406 12.6920 12.6920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2129 0.2745 ( 11288 PWs) bands (ev): -41.4044 -41.4044 -22.8666 -22.8666 -21.3564 -21.3564 -21.3161 -21.3161 -21.1545 -21.1545 -20.6345 -20.6345 -20.5393 -20.5393 -8.9364 -8.9364 -5.2591 -5.2591 -5.1205 -5.1205 -4.9568 -4.9568 -3.1529 -3.1529 -3.0498 -3.0498 -2.5314 -2.5314 -2.3605 -2.3605 -2.2924 -2.2924 -1.8308 -1.8308 -1.5977 -1.5977 -1.4249 -1.4249 -1.2872 -1.2872 -1.1095 -1.1095 -0.9395 -0.9395 -0.6833 -0.6833 -0.5963 -0.5963 -0.5403 -0.5403 5.7700 5.7700 10.5543 10.5543 11.1509 11.1509 11.6587 11.6587 13.0556 13.0556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2129-0.7811 ( 11273 PWs) bands (ev): -41.4044 -41.4044 -22.8291 -22.8291 -21.3868 -21.3868 -21.3379 -21.3379 -21.1510 -21.1510 -20.6393 -20.6393 -20.5415 -20.5415 -8.8737 -8.8737 -5.1910 -5.1910 -5.0840 -5.0840 -4.9498 -4.9498 -3.1031 -3.1031 -3.0737 -3.0737 -2.6581 -2.6581 -2.4066 -2.4066 -2.1566 -2.1566 -1.9026 -1.9026 -1.5334 -1.5334 -1.4505 -1.4505 -1.4017 -1.4017 -1.2307 -1.2307 -0.9355 -0.9355 -0.6652 -0.6652 -0.6076 -0.6076 -0.5450 -0.5450 5.9165 5.9165 10.6117 10.6117 11.2228 11.2228 11.7215 11.7215 13.4900 13.4900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2129-0.5700 ( 11269 PWs) bands (ev): -41.4044 -41.4044 -22.8243 -22.8243 -21.3961 -21.3961 -21.3561 -21.3561 -21.1279 -21.1279 -20.6114 -20.6114 -20.5705 -20.5705 -8.8806 -8.8806 -5.2495 -5.2495 -5.0650 -5.0650 -4.9023 -4.9023 -3.0951 -3.0951 -2.8817 -2.8817 -2.7278 -2.7278 -2.6565 -2.6565 -2.2839 -2.2839 -1.5997 -1.5997 -1.5573 -1.5573 -1.4858 -1.4858 -1.3393 -1.3393 -1.2844 -1.2844 -0.9558 -0.9558 -0.6227 -0.6227 -0.5895 -0.5895 -0.5540 -0.5540 5.8877 5.8877 10.8443 10.8443 11.0651 11.0651 11.7317 11.7317 12.9314 12.9314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2129-0.3588 ( 11270 PWs) bands (ev): -41.4044 -41.4044 -22.8572 -22.8572 -21.4169 -21.4169 -21.3080 -21.3080 -21.1043 -21.1043 -20.6082 -20.6082 -20.5742 -20.5742 -8.9530 -8.9530 -5.3528 -5.3528 -5.0609 -5.0609 -4.8957 -4.8957 -3.1272 -3.1272 -2.8622 -2.8622 -2.7026 -2.7026 -2.5033 -2.5033 -2.3709 -2.3709 -1.8693 -1.8693 -1.4958 -1.4958 -1.3615 -1.3615 -1.2537 -1.2537 -1.1181 -1.1181 -0.9533 -0.9533 -0.6212 -0.6212 -0.5802 -0.5802 -0.5193 -0.5193 5.7340 5.7340 10.5334 10.5335 11.3368 11.3368 11.8703 11.8703 12.4038 12.4038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0151-0.2216 ( 11254 PWs) bands (ev): -41.4044 -41.4044 -22.8976 -22.8976 -21.3635 -21.3635 -21.2871 -21.2871 -21.1329 -21.1329 -20.6182 -20.6182 -20.5505 -20.5505 -9.0062 -9.0062 -5.2997 -5.2997 -5.1602 -5.1602 -4.9859 -4.9859 -3.0662 -3.0662 -2.8526 -2.8526 -2.7645 -2.7645 -2.5425 -2.5425 -2.3513 -2.3513 -1.7060 -1.7060 -1.4713 -1.4713 -1.2553 -1.2553 -1.2252 -1.2252 -1.1115 -1.1115 -0.9608 -0.9608 -0.6774 -0.6774 -0.5598 -0.5598 -0.5302 -0.5302 5.5989 5.5989 10.3474 10.3474 11.1852 11.1852 11.9723 11.9723 12.4561 12.4561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0151-0.0105 ( 11274 PWs) bands (ev): -41.4044 -41.4044 -22.9277 -22.9277 -21.3207 -21.3207 -21.2591 -21.2591 -21.1689 -21.1689 -20.5927 -20.5927 -20.5670 -20.5670 -9.0444 -9.0444 -5.3256 -5.3256 -5.1515 -5.1515 -5.0163 -5.0163 -2.9784 -2.9784 -2.9225 -2.9225 -2.7903 -2.7903 -2.5426 -2.5426 -2.3823 -2.3823 -1.5973 -1.5973 -1.4271 -1.4271 -1.2321 -1.2321 -1.1646 -1.1646 -1.0603 -1.0603 -1.0031 -1.0031 -0.7631 -0.7631 -0.5647 -0.5647 -0.5390 -0.5390 5.4814 5.4814 10.2783 10.2783 11.2660 11.2660 11.8744 11.8744 12.3314 12.3314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0151 0.2006 ( 11291 PWs) bands (ev): -41.4044 -41.4044 -22.9114 -22.9114 -21.2955 -21.2955 -21.2798 -21.2798 -21.1953 -21.1953 -20.6073 -20.6073 -20.5578 -20.5578 -9.0047 -9.0047 -5.2499 -5.2499 -5.1224 -5.1224 -5.0335 -5.0335 -3.0401 -3.0401 -2.8791 -2.8791 -2.7470 -2.7470 -2.5487 -2.5487 -2.3209 -2.3209 -1.6073 -1.6073 -1.5451 -1.5451 -1.3206 -1.3206 -1.1745 -1.1745 -1.0746 -1.0746 -1.0541 -1.0541 -0.7599 -0.7599 -0.5847 -0.5847 -0.5608 -0.5608 5.5915 5.5915 10.2158 10.2158 11.4165 11.4165 11.8876 11.8876 12.6017 12.6017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0151-0.8549 ( 11286 PWs) bands (ev): -41.4044 -41.4044 -22.8630 -22.8630 -21.3584 -21.3584 -21.2892 -21.2892 -21.1859 -21.1859 -20.6220 -20.6220 -20.5532 -20.5532 -8.9246 -8.9246 -5.1954 -5.1954 -5.0731 -5.0731 -4.9943 -4.9943 -3.0189 -3.0189 -2.8941 -2.8941 -2.7968 -2.7968 -2.4167 -2.4167 -2.3763 -2.3763 -1.7561 -1.7561 -1.5057 -1.5057 -1.3968 -1.3968 -1.3145 -1.3145 -1.1828 -1.1828 -1.0434 -1.0434 -0.6893 -0.6893 -0.6063 -0.6063 -0.5819 -0.5819 5.8087 5.8087 10.3848 10.3848 11.2962 11.2962 12.0436 12.0436 13.0154 13.0155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0151-0.6438 ( 11275 PWs) bands (ev): -41.4044 -41.4044 -22.8295 -22.8295 -21.4057 -21.4057 -21.3179 -21.3179 -21.1519 -21.1519 -20.6181 -20.6181 -20.5623 -20.5623 -8.8825 -8.8825 -5.2190 -5.2190 -5.0621 -5.0621 -4.9228 -4.9228 -3.0543 -3.0543 -2.9174 -2.9174 -2.6903 -2.6903 -2.6640 -2.6640 -2.1931 -2.1931 -1.8819 -1.8819 -1.5164 -1.5164 -1.3554 -1.3554 -1.3158 -1.3158 -1.2077 -1.2077 -1.0759 -1.0759 -0.6418 -0.6418 -0.6117 -0.6117 -0.5620 -0.5620 5.9005 5.9005 10.7522 10.7522 11.1293 11.1293 11.6892 11.6892 13.3579 13.3579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0151-0.4327 ( 11271 PWs) bands (ev): -41.4044 -41.4044 -22.8480 -22.8480 -21.3970 -21.3970 -21.3257 -21.3257 -21.1242 -21.1242 -20.6250 -20.6250 -20.5546 -20.5546 -8.9245 -8.9245 -5.2306 -5.2306 -5.1439 -5.1439 -4.9244 -4.9244 -3.0797 -3.0797 -2.9549 -2.9549 -2.7280 -2.7280 -2.4397 -2.4397 -2.3314 -2.3314 -1.8698 -1.8698 -1.5349 -1.5349 -1.3093 -1.3093 -1.2193 -1.2193 -1.1517 -1.1517 -1.0694 -1.0694 -0.6407 -0.6407 -0.5694 -0.5694 -0.5345 -0.5345 5.8008 5.8008 10.5735 10.5735 11.1788 11.1788 11.7247 11.7247 13.0629 13.0629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1826-0.2955 ( 11288 PWs) bands (ev): -41.4044 -41.4044 -22.8666 -22.8666 -21.3564 -21.3564 -21.3161 -21.3161 -21.1546 -21.1546 -20.6344 -20.6344 -20.5395 -20.5395 -8.9364 -8.9364 -5.2591 -5.2591 -5.1206 -5.1206 -4.9568 -4.9568 -3.1530 -3.1530 -3.0498 -3.0498 -2.5314 -2.5314 -2.3604 -2.3604 -2.2925 -2.2925 -1.8308 -1.8308 -1.5976 -1.5976 -1.4248 -1.4248 -1.2871 -1.2871 -1.1096 -1.1096 -0.9396 -0.9396 -0.6832 -0.6832 -0.5964 -0.5964 -0.5403 -0.5403 5.7700 5.7700 10.5543 10.5543 11.1508 11.1508 11.6587 11.6587 13.0556 13.0556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1826-0.0844 ( 11291 PWs) bands (ev): -41.4044 -41.4044 -22.9114 -22.9114 -21.2955 -21.2955 -21.2797 -21.2797 -21.1953 -21.1953 -20.6072 -20.6072 -20.5579 -20.5579 -9.0047 -9.0047 -5.2500 -5.2500 -5.1224 -5.1224 -5.0335 -5.0335 -3.0401 -3.0401 -2.8791 -2.8791 -2.7469 -2.7469 -2.5488 -2.5488 -2.3209 -2.3209 -1.6074 -1.6074 -1.5451 -1.5451 -1.3205 -1.3205 -1.1745 -1.1745 -1.0747 -1.0747 -1.0541 -1.0541 -0.7599 -0.7599 -0.5847 -0.5847 -0.5608 -0.5608 5.5915 5.5915 10.2158 10.2158 11.4164 11.4164 11.8877 11.8877 12.6017 12.6017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1826 0.1267 ( 11273 PWs) bands (ev): -41.4044 -41.4044 -22.9206 -22.9206 -21.2693 -21.2693 -21.2537 -21.2537 -21.2322 -21.2322 -20.5847 -20.5847 -20.5845 -20.5845 -9.0126 -9.0126 -5.1809 -5.1809 -5.1115 -5.1115 -5.0593 -5.0593 -2.9222 -2.9222 -2.8904 -2.8904 -2.8622 -2.8622 -2.4256 -2.4256 -2.4112 -2.4112 -1.6911 -1.6911 -1.5259 -1.5259 -1.2777 -1.2777 -1.2743 -1.2743 -1.0221 -1.0221 -0.9951 -0.9951 -0.8483 -0.8483 -0.6026 -0.6026 -0.5805 -0.5805 5.5729 5.5729 9.9910 9.9910 11.8672 11.8672 12.1285 12.1285 12.3442 12.3442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1826-0.9288 ( 11284 PWs) bands (ev): -41.4044 -41.4044 -22.8864 -22.8864 -21.3095 -21.3095 -21.2620 -21.2620 -21.2303 -21.2303 -20.5942 -20.5942 -20.5809 -20.5809 -8.9528 -8.9528 -5.1817 -5.1817 -5.0603 -5.0603 -4.9980 -4.9980 -2.9774 -2.9774 -2.8507 -2.8507 -2.7757 -2.7757 -2.4748 -2.4748 -2.4360 -2.4360 -1.6665 -1.6665 -1.5707 -1.5707 -1.3350 -1.3350 -1.3105 -1.3105 -1.1986 -1.1986 -1.0426 -1.0426 -0.7653 -0.7653 -0.6233 -0.6233 -0.5928 -0.5928 5.7407 5.7407 10.1256 10.1256 11.6910 11.6910 12.3076 12.3076 12.6299 12.6299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1826-0.7177 ( 11267 PWs) bands (ev): -41.4044 -41.4044 -22.8397 -22.8397 -21.3803 -21.3803 -21.2915 -21.2915 -21.1942 -21.1942 -20.6096 -20.6096 -20.5682 -20.5682 -8.8824 -8.8824 -5.2173 -5.2173 -5.0088 -5.0088 -4.9518 -4.9518 -3.1058 -3.1058 -2.8309 -2.8309 -2.6371 -2.6371 -2.6187 -2.6187 -2.3363 -2.3363 -1.6902 -1.6902 -1.5661 -1.5661 -1.4218 -1.4218 -1.3456 -1.3456 -1.2604 -1.2604 -1.0833 -1.0833 -0.6736 -0.6736 -0.6425 -0.6425 -0.5793 -0.5793 5.9109 5.9109 10.5453 10.5453 11.3953 11.3953 11.8398 11.8398 13.1086 13.1086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1826-0.5066 ( 11265 PWs) bands (ev): -41.4044 -41.4044 -22.8289 -22.8289 -21.4039 -21.4039 -21.3181 -21.3181 -21.1540 -21.1540 -20.6357 -20.6357 -20.5450 -20.5450 -8.8739 -8.8739 -5.2380 -5.2380 -5.0727 -5.0727 -4.9063 -4.9063 -3.1788 -3.1788 -3.0871 -3.0871 -2.4823 -2.4823 -2.3466 -2.3466 -2.1494 -2.1494 -2.0578 -2.0578 -1.6757 -1.6757 -1.4335 -1.4335 -1.3024 -1.3024 -1.1011 -1.1011 -1.0423 -1.0423 -0.6705 -0.6705 -0.6271 -0.6271 -0.5289 -0.5289 5.9218 5.9218 10.8220 10.8220 11.1019 11.1019 11.5603 11.5603 13.4453 13.4453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8062 0.0739 ( 11273 PWs) bands (ev): -41.4044 -41.4044 -22.8291 -22.8291 -21.3841 -21.3841 -21.3422 -21.3422 -21.1503 -21.1503 -20.6303 -20.6303 -20.5496 -20.5496 -8.8721 -8.8721 -5.2717 -5.2717 -5.0601 -5.0601 -4.8803 -4.8803 -3.2003 -3.2003 -3.0732 -3.0732 -2.4811 -2.4811 -2.4146 -2.4146 -2.2034 -2.2034 -1.8448 -1.8448 -1.7011 -1.7011 -1.5099 -1.5099 -1.2883 -1.2883 -1.2142 -1.2142 -0.9356 -0.9356 -0.6528 -0.6528 -0.6215 -0.6215 -0.5446 -0.5446 5.9118 5.9118 10.8322 10.8322 11.1988 11.1988 11.5584 11.5584 12.8484 12.8484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8062 0.2850 ( 11286 PWs) bands (ev): -41.4044 -41.4044 -22.8629 -22.8629 -21.3558 -21.3558 -21.2941 -21.2941 -21.1846 -21.1846 -20.6070 -20.6070 -20.5673 -20.5673 -8.9231 -8.9231 -5.2836 -5.2836 -5.0518 -5.0518 -4.9143 -4.9143 -3.1039 -3.1039 -2.9665 -2.9665 -2.5612 -2.5612 -2.4756 -2.4756 -2.3982 -2.3982 -1.6488 -1.6488 -1.6061 -1.6061 -1.4437 -1.4437 -1.3109 -1.3109 -1.1737 -1.1737 -1.0376 -1.0376 -0.6853 -0.6853 -0.6102 -0.6102 -0.5737 -0.5737 5.8039 5.8039 10.4958 10.4958 11.4632 11.4632 11.7658 11.7658 12.6765 12.6765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8062 0.4961 ( 11284 PWs) bands (ev): -41.4044 -41.4044 -22.8864 -22.8864 -21.3095 -21.3095 -21.2619 -21.2619 -21.2304 -21.2304 -20.5943 -20.5943 -20.5808 -20.5808 -8.9528 -8.9528 -5.1817 -5.1817 -5.0604 -5.0604 -4.9979 -4.9979 -2.9774 -2.9774 -2.8507 -2.8507 -2.7758 -2.7758 -2.4750 -2.4750 -2.4359 -2.4359 -1.6665 -1.6665 -1.5707 -1.5707 -1.3350 -1.3350 -1.3106 -1.3106 -1.1985 -1.1985 -1.0427 -1.0427 -0.7653 -0.7653 -0.6233 -0.6233 -0.5929 -0.5929 5.7407 5.7407 10.1256 10.1256 11.6910 11.6910 12.3076 12.3076 12.6300 12.6300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8062-0.5594 ( 11304 PWs) bands (ev): -41.4044 -41.4044 -22.8777 -22.8777 -21.2941 -21.2941 -21.2740 -21.2740 -21.2452 -21.2452 -20.6032 -20.6032 -20.5745 -20.5745 -8.9326 -8.9326 -5.1276 -5.1276 -5.0536 -5.0536 -5.0088 -5.0088 -3.0412 -3.0412 -2.8329 -2.8329 -2.7526 -2.7526 -2.4907 -2.4907 -2.3215 -2.3215 -1.7692 -1.7692 -1.5834 -1.5834 -1.4153 -1.4153 -1.2839 -1.2839 -1.1969 -1.1969 -1.0578 -1.0578 -0.7645 -0.7645 -0.6310 -0.6310 -0.6082 -0.6082 5.7944 5.7944 10.0950 10.0950 11.8677 11.8677 12.1561 12.1561 12.8934 12.8934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8062-0.3483 ( 11280 PWs) bands (ev): -41.4044 -41.4044 -22.8449 -22.8449 -21.3450 -21.3450 -21.3008 -21.3008 -21.2155 -21.2155 -20.6055 -20.6055 -20.5709 -20.5709 -8.8822 -8.8822 -5.1437 -5.1437 -5.0478 -5.0478 -4.9791 -4.9791 -3.0583 -3.0583 -2.8118 -2.8118 -2.7182 -2.7182 -2.6382 -2.6382 -2.2629 -2.2629 -1.6948 -1.6948 -1.5872 -1.5872 -1.4316 -1.4316 -1.3060 -1.3060 -1.2551 -1.2551 -1.1450 -1.1450 -0.6853 -0.6853 -0.6297 -0.6297 -0.6083 -0.6083 5.9112 5.9112 10.3977 10.3977 11.5876 11.5876 11.8784 11.8784 13.1677 13.1677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8062-0.1372 ( 11264 PWs) bands (ev): -41.4044 -41.4044 -22.8197 -22.8197 -21.3832 -21.3832 -21.3418 -21.3418 -21.1674 -21.1674 -20.6251 -20.6251 -20.5538 -20.5538 -8.8515 -8.8515 -5.1847 -5.1847 -5.0631 -5.0631 -4.9346 -4.9346 -3.1117 -3.1117 -3.0341 -3.0341 -2.6407 -2.6407 -2.5134 -2.5134 -2.0730 -2.0730 -1.8492 -1.8492 -1.6746 -1.6746 -1.4967 -1.4967 -1.3169 -1.3169 -1.2058 -1.2058 -1.0358 -1.0358 -0.6565 -0.6565 -0.6285 -0.6285 -0.5574 -0.5574 5.9655 5.9655 10.7636 10.7636 11.2449 11.2449 11.5775 11.5775 13.5220 13.5220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6084 0.0000 ( 11269 PWs) bands (ev): -41.4044 -41.4044 -22.8244 -22.8244 -21.3961 -21.3961 -21.3560 -21.3560 -21.1280 -21.1280 -20.6114 -20.6114 -20.5705 -20.5705 -8.8806 -8.8806 -5.2496 -5.2496 -5.0649 -5.0649 -4.9022 -4.9022 -3.0951 -3.0951 -2.8818 -2.8818 -2.7278 -2.7278 -2.6564 -2.6564 -2.2839 -2.2839 -1.5997 -1.5997 -1.5573 -1.5573 -1.4857 -1.4857 -1.3392 -1.3392 -1.2845 -1.2845 -0.9560 -0.9560 -0.6226 -0.6226 -0.5895 -0.5895 -0.5540 -0.5540 5.8877 5.8877 10.8443 10.8443 11.0651 11.0651 11.7316 11.7316 12.9313 12.9313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6084 0.2111 ( 11275 PWs) bands (ev): -41.4044 -41.4044 -22.8294 -22.8294 -21.4054 -21.4054 -21.3205 -21.3205 -21.1501 -21.1501 -20.5976 -20.5976 -20.5824 -20.5824 -8.8808 -8.8808 -5.2921 -5.2921 -4.9971 -4.9971 -4.9084 -4.9084 -3.1482 -3.1482 -2.8808 -2.8808 -2.6938 -2.6938 -2.5765 -2.5765 -2.2113 -2.2113 -1.8187 -1.8187 -1.5603 -1.5603 -1.4160 -1.4160 -1.3265 -1.3265 -1.2151 -1.2151 -1.0420 -1.0420 -0.6448 -0.6448 -0.6046 -0.6046 -0.5588 -0.5588 5.8979 5.8979 10.8313 10.8313 11.2095 11.2095 11.7034 11.7034 12.6757 12.6757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6084 0.4222 ( 11267 PWs) bands (ev): -41.4044 -41.4044 -22.8397 -22.8397 -21.3803 -21.3803 -21.2915 -21.2915 -21.1943 -21.1943 -20.6098 -20.6098 -20.5680 -20.5680 -8.8824 -8.8824 -5.2174 -5.2174 -5.0087 -5.0087 -4.9518 -4.9518 -3.1058 -3.1058 -2.8309 -2.8309 -2.6370 -2.6370 -2.6187 -2.6187 -2.3363 -2.3363 -1.6903 -1.6903 -1.5660 -1.5660 -1.4218 -1.4218 -1.3456 -1.3456 -1.2604 -1.2604 -1.0834 -1.0834 -0.6737 -0.6737 -0.6424 -0.6424 -0.5793 -0.5793 5.9109 5.9109 10.5453 10.5453 11.3952 11.3952 11.8398 11.8398 13.1086 13.1086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6084-0.6333 ( 11280 PWs) bands (ev): -41.4044 -41.4044 -22.8449 -22.8449 -21.3450 -21.3450 -21.3008 -21.3008 -21.2155 -21.2155 -20.6056 -20.6056 -20.5708 -20.5708 -8.8822 -8.8822 -5.1437 -5.1437 -5.0478 -5.0478 -4.9791 -4.9791 -3.0584 -3.0584 -2.8119 -2.8119 -2.7181 -2.7181 -2.6381 -2.6381 -2.2630 -2.2630 -1.6948 -1.6948 -1.5874 -1.5874 -1.4315 -1.4315 -1.3059 -1.3059 -1.2552 -1.2552 -1.1449 -1.1449 -0.6854 -0.6854 -0.6296 -0.6296 -0.6083 -0.6083 5.9112 5.9112 10.3977 10.3977 11.5876 11.5876 11.8784 11.8784 13.1678 13.1678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6084-0.4222 ( 11267 PWs) bands (ev): -41.4044 -41.4044 -22.8397 -22.8397 -21.3804 -21.3804 -21.2914 -21.2914 -21.1942 -21.1942 -20.6098 -20.6098 -20.5680 -20.5680 -8.8824 -8.8824 -5.2173 -5.2173 -5.0088 -5.0088 -4.9519 -4.9519 -3.1058 -3.1058 -2.8309 -2.8309 -2.6370 -2.6370 -2.6186 -2.6186 -2.3363 -2.3363 -1.6904 -1.6904 -1.5662 -1.5662 -1.4217 -1.4217 -1.3457 -1.3457 -1.2604 -1.2604 -1.0832 -1.0832 -0.6736 -0.6736 -0.6425 -0.6425 -0.5793 -0.5793 5.9109 5.9109 10.5453 10.5453 11.3952 11.3952 11.8399 11.8399 13.1087 13.1087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6084-0.2111 ( 11275 PWs) bands (ev): -41.4044 -41.4044 -22.8294 -22.8294 -21.4059 -21.4059 -21.3177 -21.3177 -21.1520 -21.1520 -20.6182 -20.6182 -20.5622 -20.5622 -8.8825 -8.8825 -5.2190 -5.2190 -5.0621 -5.0621 -4.9229 -4.9229 -3.0543 -3.0543 -2.9175 -2.9175 -2.6902 -2.6902 -2.6639 -2.6639 -2.1932 -2.1932 -1.8819 -1.8819 -1.5165 -1.5165 -1.3552 -1.3552 -1.3157 -1.3157 -1.2075 -1.2075 -1.0761 -1.0761 -0.6418 -0.6418 -0.6117 -0.6117 -0.5620 -0.5620 5.9005 5.9005 10.7522 10.7522 11.1293 11.1293 11.6892 11.6892 13.3579 13.3579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4107-0.0739 ( 11270 PWs) bands (ev): -41.4044 -41.4044 -22.8572 -22.8572 -21.4173 -21.4173 -21.3059 -21.3059 -21.1069 -21.1069 -20.6036 -20.6036 -20.5780 -20.5780 -8.9532 -8.9532 -5.3492 -5.3492 -5.0978 -5.0978 -4.8541 -4.8541 -3.1406 -3.1406 -2.8994 -2.8994 -2.6538 -2.6538 -2.4893 -2.4893 -2.3939 -2.3939 -1.8375 -1.8375 -1.5590 -1.5590 -1.3661 -1.3661 -1.2575 -1.2575 -1.0521 -1.0521 -0.9719 -0.9719 -0.6203 -0.6203 -0.5804 -0.5804 -0.5245 -0.5245 5.7317 5.7317 10.7566 10.7566 11.0360 11.0360 11.6834 11.6834 12.8414 12.8414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4107 0.1372 ( 11271 PWs) bands (ev): -41.4044 -41.4044 -22.8480 -22.8480 -21.3959 -21.3959 -21.3280 -21.3280 -21.1240 -21.1240 -20.6102 -20.6102 -20.5684 -20.5684 -8.9229 -8.9229 -5.3031 -5.3031 -5.1133 -5.1133 -4.8720 -4.8720 -3.1311 -3.1311 -3.0321 -3.0321 -2.5311 -2.5311 -2.4238 -2.4238 -2.3856 -2.3856 -1.8433 -1.8433 -1.5920 -1.5920 -1.4050 -1.4050 -1.2507 -1.2507 -1.0712 -1.0712 -1.0267 -1.0267 -0.6271 -0.6271 -0.5937 -0.5937 -0.5320 -0.5320 5.7966 5.7966 10.8498 10.8498 11.0956 11.0956 11.4715 11.4715 13.0181 13.0181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4107 0.3483 ( 11265 PWs) bands (ev): -41.4044 -41.4044 -22.8289 -22.8289 -21.4040 -21.4040 -21.3180 -21.3180 -21.1540 -21.1540 -20.6358 -20.6358 -20.5449 -20.5449 -8.8739 -8.8739 -5.2381 -5.2381 -5.0726 -5.0726 -4.9064 -4.9064 -3.1789 -3.1789 -3.0870 -3.0870 -2.4823 -2.4823 -2.3466 -2.3466 -2.1494 -2.1494 -2.0579 -2.0579 -1.6757 -1.6757 -1.4336 -1.4336 -1.3025 -1.3025 -1.1009 -1.1009 -1.0423 -1.0423 -0.6707 -0.6707 -0.6270 -0.6270 -0.5288 -0.5288 5.9218 5.9218 10.8220 10.8220 11.1020 11.1020 11.5603 11.5603 13.4452 13.4452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4107-0.7072 ( 11264 PWs) bands (ev): -41.4044 -41.4044 -22.8197 -22.8197 -21.3823 -21.3823 -21.3428 -21.3428 -21.1673 -21.1673 -20.6255 -20.6255 -20.5534 -20.5534 -8.8515 -8.8515 -5.1858 -5.1858 -5.0627 -5.0627 -4.9339 -4.9339 -3.1104 -3.1104 -3.0249 -3.0249 -2.6621 -2.6621 -2.4967 -2.4967 -2.0946 -2.0946 -1.8740 -1.8740 -1.6584 -1.6584 -1.4021 -1.4021 -1.3545 -1.3545 -1.2206 -1.2206 -1.0590 -1.0590 -0.6614 -0.6614 -0.6169 -0.6169 -0.5588 -0.5588 5.9654 5.9654 10.7378 10.7378 11.3190 11.3190 11.5604 11.5604 13.1759 13.1759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4107-0.4961 ( 11275 PWs) bands (ev): -41.4044 -41.4044 -22.8294 -22.8294 -21.4056 -21.4056 -21.3204 -21.3204 -21.1501 -21.1501 -20.5977 -20.5977 -20.5822 -20.5822 -8.8808 -8.8808 -5.2920 -5.2920 -4.9971 -4.9971 -4.9085 -4.9085 -3.1483 -3.1483 -2.8807 -2.8807 -2.6938 -2.6938 -2.5763 -2.5763 -2.2114 -2.2114 -1.8188 -1.8188 -1.5603 -1.5603 -1.4161 -1.4161 -1.3266 -1.3266 -1.2149 -1.2149 -1.0418 -1.0418 -0.6449 -0.6449 -0.6045 -0.6045 -0.5588 -0.5588 5.8979 5.8979 10.8313 10.8313 11.2095 11.2095 11.7034 11.7034 12.6758 12.6758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4107-0.2850 ( 11280 PWs) bands (ev): -41.4044 -41.4044 -22.8479 -22.8479 -21.4329 -21.4329 -21.2894 -21.2894 -21.1194 -21.1194 -20.6157 -20.6157 -20.5690 -20.5690 -8.9334 -8.9334 -5.3631 -5.3631 -5.0135 -5.0135 -4.8711 -4.8711 -3.1944 -3.1944 -2.8895 -2.8895 -2.5990 -2.5990 -2.5100 -2.5100 -2.2209 -2.2209 -2.0332 -2.0332 -1.6134 -1.6134 -1.3423 -1.3423 -1.2096 -1.2096 -1.1029 -1.1029 -0.9982 -0.9982 -0.6397 -0.6397 -0.6115 -0.6115 -0.5204 -0.5204 5.7899 5.7899 10.7372 10.7372 11.1953 11.1953 11.6857 11.6857 12.6833 12.6833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3193 0.2216 ( 11274 PWs) bands (ev): -41.4044 -41.4044 -22.8570 -22.8570 -21.4491 -21.4491 -21.2743 -21.2743 -21.0980 -21.0980 -20.6169 -20.6169 -20.5732 -20.5732 -8.9627 -8.9627 -5.4283 -5.4283 -5.0031 -5.0031 -4.8119 -4.8119 -3.2494 -3.2494 -2.8454 -2.8454 -2.6348 -2.6348 -2.4329 -2.4329 -2.2335 -2.2335 -2.0499 -2.0499 -1.6433 -1.6433 -1.4781 -1.4781 -1.1887 -1.1887 -0.9844 -0.9844 -0.9054 -0.9054 -0.6396 -0.6396 -0.6065 -0.6065 -0.5115 -0.5115 5.7235 5.7235 10.5941 10.5941 11.5237 11.5237 11.8893 11.8893 12.0648 12.0648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3193 0.4327 ( 11275 PWs) bands (ev): -41.4044 -41.4044 -22.8480 -22.8480 -21.4249 -21.4249 -21.3005 -21.3005 -21.1171 -21.1171 -20.5997 -20.5997 -20.5840 -20.5840 -8.9317 -8.9317 -5.3801 -5.3801 -5.0237 -5.0237 -4.8372 -4.8372 -3.2157 -3.2157 -2.8742 -2.8742 -2.6164 -2.6164 -2.4757 -2.4757 -2.3637 -2.3637 -1.8255 -1.8255 -1.6070 -1.6070 -1.4505 -1.4505 -1.2823 -1.2823 -1.0724 -1.0724 -0.9435 -0.9435 -0.6266 -0.6266 -0.5994 -0.5994 -0.5350 -0.5350 5.7800 5.7800 10.7427 10.7427 11.3656 11.3656 11.6325 11.6325 12.3938 12.3938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3193 0.6438 ( 11273 PWs) bands (ev): -41.4044 -41.4044 -22.8291 -22.8291 -21.3842 -21.3842 -21.3421 -21.3421 -21.1503 -21.1503 -20.6304 -20.6304 -20.5495 -20.5495 -8.8721 -8.8721 -5.2717 -5.2717 -5.0600 -5.0600 -4.8804 -4.8804 -3.2003 -3.2003 -3.0731 -3.0731 -2.4810 -2.4810 -2.4147 -2.4147 -2.2035 -2.2035 -1.8448 -1.8448 -1.7011 -1.7011 -1.5100 -1.5100 -1.2883 -1.2883 -1.2141 -1.2141 -0.9354 -0.9354 -0.6530 -0.6530 -0.6215 -0.6215 -0.5445 -0.5445 5.9118 5.9118 10.8322 10.8322 11.1989 11.1989 11.5584 11.5584 12.8484 12.8484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3193-0.4117 ( 11258 PWs) bands (ev): -41.4044 -41.4044 -22.8191 -22.8191 -21.3935 -21.3935 -21.3315 -21.3315 -21.1649 -21.1649 -20.6513 -20.6513 -20.5310 -20.5310 -8.8437 -8.8437 -5.2159 -5.2159 -5.0686 -5.0686 -4.8982 -4.8982 -3.2286 -3.2286 -3.1754 -3.1754 -2.3640 -2.3640 -2.1544 -2.1544 -2.1037 -2.1037 -2.0428 -2.0428 -1.8566 -1.8566 -1.5833 -1.5833 -1.3941 -1.3941 -1.1130 -1.1130 -0.9135 -0.9135 -0.6947 -0.6947 -0.6502 -0.6502 -0.5264 -0.5264 5.9876 5.9876 10.7182 10.7182 11.1959 11.1959 11.6745 11.6745 13.1898 13.1898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5171 0.1477 ( 11275 PWs) bands (ev): -41.4044 -41.4044 -22.8481 -22.8481 -21.4255 -21.4255 -21.2985 -21.2985 -21.1174 -21.1174 -20.6218 -20.6218 -20.5630 -20.5630 -8.9332 -8.9332 -5.3347 -5.3347 -5.0393 -5.0393 -4.8789 -4.8789 -3.1217 -3.1217 -2.8659 -2.8659 -2.7701 -2.7701 -2.5105 -2.5105 -2.2532 -2.2532 -1.9076 -1.9076 -1.5293 -1.5293 -1.4412 -1.4412 -1.2743 -1.2743 -1.0744 -1.0744 -0.9625 -0.9625 -0.6393 -0.6393 -0.5876 -0.5876 -0.5360 -0.5360 5.7845 5.7845 10.5450 10.5450 11.3586 11.3586 11.7970 11.7970 12.6906 12.6906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5171 0.3588 ( 11277 PWs) bands (ev): -41.4044 -41.4044 -22.8670 -22.8670 -21.4041 -21.4041 -21.2707 -21.2707 -21.1463 -21.1463 -20.6063 -20.6063 -20.5726 -20.5726 -8.9535 -8.9535 -5.3563 -5.3563 -5.0274 -5.0274 -4.8907 -4.8907 -3.1196 -3.1196 -2.8439 -2.8439 -2.6617 -2.6617 -2.4958 -2.4958 -2.4458 -2.4458 -1.7381 -1.7381 -1.5334 -1.5334 -1.4836 -1.4836 -1.2160 -1.2160 -1.0790 -1.0790 -1.0116 -1.0116 -0.6670 -0.6670 -0.6102 -0.6102 -0.5449 -0.5449 5.7404 5.7404 10.5448 10.5448 11.2783 11.2783 12.1081 12.1081 12.2953 12.2953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5171 0.5700 ( 11286 PWs) bands (ev): -41.4044 -41.4044 -22.8629 -22.8629 -21.3560 -21.3560 -21.2939 -21.2939 -21.1846 -21.1846 -20.6071 -20.6071 -20.5672 -20.5672 -8.9231 -8.9231 -5.2835 -5.2835 -5.0517 -5.0517 -4.9145 -4.9145 -3.1040 -3.1040 -2.9664 -2.9664 -2.5611 -2.5611 -2.4756 -2.4756 -2.3983 -2.3983 -1.6488 -1.6488 -1.6061 -1.6061 -1.4438 -1.4438 -1.3108 -1.3108 -1.1737 -1.1737 -1.0374 -1.0374 -0.6854 -0.6854 -0.6102 -0.6102 -0.5737 -0.5737 5.8039 5.8039 10.4958 10.4958 11.4632 11.4632 11.7658 11.7658 12.6765 12.6765 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7149 0.4961 ( 11284 PWs) bands (ev): -41.4044 -41.4044 -22.8864 -22.8864 -21.3096 -21.3096 -21.2619 -21.2619 -21.2303 -21.2303 -20.5941 -20.5941 -20.5810 -20.5810 -8.9528 -8.9528 -5.1817 -5.1817 -5.0604 -5.0604 -4.9980 -4.9980 -2.9774 -2.9774 -2.8506 -2.8506 -2.7758 -2.7758 -2.4749 -2.4749 -2.4359 -2.4359 -1.6665 -1.6665 -1.5707 -1.5707 -1.3350 -1.3350 -1.3106 -1.3106 -1.1986 -1.1986 -1.0425 -1.0425 -0.7653 -0.7653 -0.6233 -0.6233 -0.5928 -0.5928 5.7407 5.7407 10.1256 10.1256 11.6909 11.6909 12.3077 12.3077 12.6299 12.6299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7149-0.5594 ( 11304 PWs) bands (ev): -41.4044 -41.4044 -22.8777 -22.8777 -21.2940 -21.2940 -21.2741 -21.2741 -21.2452 -21.2452 -20.6032 -20.6032 -20.5745 -20.5745 -8.9326 -8.9326 -5.1277 -5.1277 -5.0536 -5.0536 -5.0087 -5.0087 -3.0412 -3.0412 -2.8329 -2.8329 -2.7526 -2.7526 -2.4906 -2.4906 -2.3216 -2.3216 -1.7692 -1.7692 -1.5833 -1.5833 -1.4153 -1.4153 -1.2840 -1.2840 -1.1967 -1.1967 -1.0580 -1.0580 -0.7645 -0.7645 -0.6310 -0.6310 -0.6082 -0.6082 5.7944 5.7944 10.0950 10.0950 11.8677 11.8677 12.1561 12.1561 12.8934 12.8934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7149-0.3483 ( 11280 PWs) bands (ev): -41.4044 -41.4044 -22.8449 -22.8449 -21.3449 -21.3449 -21.3009 -21.3009 -21.2155 -21.2155 -20.6054 -20.6054 -20.5709 -20.5709 -8.8822 -8.8822 -5.1438 -5.1438 -5.0479 -5.0479 -4.9790 -4.9790 -3.0583 -3.0583 -2.8119 -2.8119 -2.7182 -2.7182 -2.6382 -2.6382 -2.2629 -2.2629 -1.6947 -1.6947 -1.5873 -1.5873 -1.4315 -1.4315 -1.3060 -1.3060 -1.2552 -1.2552 -1.1451 -1.1451 -0.6854 -0.6854 -0.6296 -0.6296 -0.6083 -0.6083 5.9112 5.9112 10.3977 10.3977 11.5877 11.5877 11.8783 11.8783 13.1678 13.1678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7149-0.1372 ( 11264 PWs) bands (ev): -41.4044 -41.4044 -22.8197 -22.8197 -21.3823 -21.3823 -21.3429 -21.3429 -21.1673 -21.1673 -20.6254 -20.6254 -20.5536 -20.5536 -8.8515 -8.8515 -5.1859 -5.1859 -5.0628 -5.0628 -4.9338 -4.9338 -3.1103 -3.1103 -3.0249 -3.0249 -2.6622 -2.6622 -2.4968 -2.4968 -2.0945 -2.0945 -1.8739 -1.8739 -1.6583 -1.6583 -1.4019 -1.4019 -1.3547 -1.3547 -1.2206 -1.2206 -1.0592 -1.0592 -0.6613 -0.6613 -0.6170 -0.6170 -0.5588 -0.5588 5.9654 5.9654 10.7378 10.7378 11.3190 11.3190 11.5604 11.5604 13.1759 13.1759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2739 0.4432 ( 11258 PWs) bands (ev): -41.4044 -41.4044 -22.8191 -22.8191 -21.3934 -21.3934 -21.3315 -21.3315 -21.1650 -21.1650 -20.6512 -20.6512 -20.5311 -20.5311 -8.8437 -8.8437 -5.2159 -5.2159 -5.0688 -5.0688 -4.8980 -4.8980 -3.2285 -3.2285 -3.1755 -3.1755 -2.3640 -2.3640 -2.1544 -2.1544 -2.1035 -2.1035 -2.0429 -2.0429 -1.8565 -1.8565 -1.5831 -1.5831 -1.3942 -1.3942 -1.1131 -1.1131 -0.9136 -0.9136 -0.6946 -0.6946 -0.6502 -0.6502 -0.5264 -0.5264 5.9876 5.9876 10.7183 10.7183 11.1959 11.1959 11.6745 11.6745 13.1898 13.1898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2739 0.6543 ( 11264 PWs) bands (ev): -41.4044 -41.4044 -22.8394 -22.8394 -21.3591 -21.3591 -21.3135 -21.3135 -21.1941 -21.1941 -20.6328 -20.6328 -20.5448 -20.5448 -8.8737 -8.8737 -5.1839 -5.1839 -5.0687 -5.0687 -4.9431 -4.9431 -3.1538 -3.1538 -3.0496 -3.0496 -2.5160 -2.5160 -2.3699 -2.3699 -2.2397 -2.2397 -1.8268 -1.8268 -1.6573 -1.6573 -1.5035 -1.5035 -1.4142 -1.4142 -1.1177 -1.1177 -1.0325 -1.0325 -0.6927 -0.6927 -0.6335 -0.6335 -0.5699 -0.5699 5.9258 5.9258 10.5148 10.5148 11.3843 11.3843 11.7768 11.7768 13.2351 13.2351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2739 0.8654 ( 11304 PWs) bands (ev): -41.4044 -41.4044 -22.8777 -22.8777 -21.2940 -21.2940 -21.2741 -21.2741 -21.2452 -21.2452 -20.6030 -20.6030 -20.5747 -20.5747 -8.9326 -8.9326 -5.1277 -5.1277 -5.0537 -5.0537 -5.0086 -5.0086 -3.0412 -3.0412 -2.8329 -2.8329 -2.7526 -2.7526 -2.4906 -2.4906 -2.3215 -2.3215 -1.7691 -1.7691 -1.5834 -1.5834 -1.4152 -1.4152 -1.2840 -1.2840 -1.1968 -1.1968 -1.0579 -1.0579 -0.7644 -0.7644 -0.6310 -0.6310 -0.6082 -0.6082 5.7944 5.7944 10.0950 10.0950 11.8677 11.8677 12.1561 12.1561 12.8934 12.8934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2739-0.1901 ( 11318 PWs) bands (ev): -41.4044 -41.4044 -22.8958 -22.8958 -21.2767 -21.2767 -21.2572 -21.2572 -21.2495 -21.2495 -20.5911 -20.5911 -20.5909 -20.5909 -8.9614 -8.9614 -5.1180 -5.1180 -5.0366 -5.0366 -5.0174 -5.0174 -2.9952 -2.9952 -2.9661 -2.9661 -2.7035 -2.7035 -2.3505 -2.3505 -2.3401 -2.3401 -1.8880 -1.8880 -1.6092 -1.6092 -1.3840 -1.3840 -1.3780 -1.3780 -1.0259 -1.0259 -0.9976 -0.9976 -0.8532 -0.8532 -0.6381 -0.6381 -0.6140 -0.6140 5.7245 5.7245 9.9014 9.9014 12.3014 12.3014 12.3269 12.3269 12.5849 12.5849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.1960 ev ! total energy = -327.94979097 Ry Harris-Foulkes estimate = -327.94979097 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -172.71776555 Ry hartree contribution = 111.91179974 Ry xc contribution = -72.96200095 Ry ewald contribution = -194.18182421 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file LiAsF6.save init_run : 8.28s CPU 8.51s WALL ( 1 calls) electrons : 190.44s CPU 192.42s WALL ( 1 calls) Called by init_run: wfcinit : 8.08s CPU 8.26s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 165.47s CPU 167.21s WALL ( 7 calls) sum_band : 24.74s CPU 24.96s WALL ( 7 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 8 calls) v_h : 0.01s CPU 0.00s WALL ( 8 calls) v_xc : 0.04s CPU 0.04s WALL ( 8 calls) newd : 0.14s CPU 0.15s WALL ( 8 calls) mix_rho : 0.03s CPU 0.03s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.67s CPU 0.62s WALL ( 1680 calls) cegterg : 161.47s CPU 162.85s WALL ( 784 calls) Called by sum_band: sum_band:bec : 0.57s CPU 0.58s WALL ( 784 calls) addusdens : 0.13s CPU 0.13s WALL ( 7 calls) Called by *egterg: h_psi : 125.55s CPU 126.73s WALL ( 2924 calls) s_psi : 3.57s CPU 3.59s WALL ( 2924 calls) g_psi : 0.37s CPU 0.33s WALL ( 2028 calls) cdiaghg : 18.60s CPU 18.87s WALL ( 2812 calls) cegterg:over : 6.35s CPU 6.29s WALL ( 2028 calls) cegterg:upda : 5.38s CPU 5.44s WALL ( 2028 calls) cegterg:last : 1.90s CPU 1.98s WALL ( 784 calls) cdiaghg:chol : 1.00s CPU 1.13s WALL ( 2812 calls) cdiaghg:inve : 0.69s CPU 0.66s WALL ( 2812 calls) cdiaghg:para : 1.24s CPU 1.16s WALL ( 5624 calls) Called by h_psi: h_psi:vloc : 116.64s CPU 117.65s WALL ( 2924 calls) h_psi:vnl : 8.26s CPU 8.43s WALL ( 2924 calls) add_vuspsi : 3.50s CPU 3.59s WALL ( 2924 calls) General routines calbec : 6.35s CPU 6.45s WALL ( 3708 calls) fft : 0.05s CPU 0.06s WALL ( 148 calls) fftw : 130.45s CPU 131.70s WALL ( 634876 calls) Parallel routines fft_scatter : 41.20s CPU 41.81s WALL ( 635024 calls) PWSCF : 3m30.81s CPU 3m37.12s WALL This run was terminated on: 13: 3:52 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=