Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 6:20 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per 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 231 55 19 7090 819 169 Max 232 56 20 7092 833 171 Sum 8327 1987 689 255275 29697 6097 bravais-lattice index = 14 lattice parameter (alat) = 15.4548 a.u. unit-cell volume = 935.9930 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.454792 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.863572 celldm(5)= -0.863572 celldm(6)= 0.727144 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.727144 0.686485 0.000000 ) a(3) = ( -0.863572 -0.343243 0.369362 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.059227 1.353687 ) b(2) = ( 0.000000 1.456696 1.353687 ) b(3) = ( 0.000000 0.000000 2.707373 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Cd 12.00 112.41100 Cd( 1.00) 4 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 132 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0000000 0.3384216), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.6768433), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 1.0152649), wk = 0.0069444 k( 5) = ( 0.0000000 0.0000000 -1.3536865), wk = 0.0034722 k( 6) = ( 0.0000000 0.2427826 0.2256144), wk = 0.0069444 k( 7) = ( 0.0000000 0.2427826 0.5640360), wk = 0.0069444 k( 8) = ( 0.0000000 0.2427826 0.9024577), wk = 0.0069444 k( 9) = ( 0.0000000 0.2427826 1.2408793), wk = 0.0069444 k( 10) = ( 0.0000000 0.2427826 -1.1280721), wk = 0.0069444 k( 11) = ( 0.0000000 0.2427826 -0.7896505), wk = 0.0069444 k( 12) = ( 0.0000000 0.2427826 -0.4512288), wk = 0.0069444 k( 13) = ( 0.0000000 0.2427826 -0.1128072), wk = 0.0069444 k( 14) = ( 0.0000000 0.4855652 0.4512288), wk = 0.0069444 k( 15) = ( 0.0000000 0.4855652 0.7896505), wk = 0.0069444 k( 16) = ( 0.0000000 0.4855652 1.1280721), wk = 0.0069444 k( 17) = ( 0.0000000 0.4855652 1.4664937), wk = 0.0069444 k( 18) = ( 0.0000000 0.4855652 -0.9024577), wk = 0.0069444 k( 19) = ( 0.0000000 0.4855652 -0.5640360), wk = 0.0069444 k( 20) = ( 0.0000000 0.4855652 -0.2256144), wk = 0.0069444 k( 21) = ( 0.0000000 0.4855652 0.1128072), wk = 0.0069444 k( 22) = ( 0.0000000 -0.7283479 -0.6768433), wk = 0.0069444 k( 23) = ( 0.0000000 -0.7283479 -0.3384216), wk = 0.0138889 k( 24) = ( 0.0000000 -0.7283479 0.0000000), wk = 0.0069444 k( 25) = ( 0.1666667 -0.1765379 0.2256144), wk = 0.0069444 k( 26) = ( 0.1666667 -0.1765379 0.5640360), wk = 0.0069444 k( 27) = ( 0.1666667 -0.1765379 0.9024577), wk = 0.0069444 k( 28) = ( 0.1666667 -0.1765379 1.2408793), wk = 0.0069444 k( 29) = ( 0.1666667 -0.1765379 -1.1280721), wk = 0.0069444 k( 30) = ( 0.1666667 -0.1765379 -0.7896505), wk = 0.0069444 k( 31) = ( 0.1666667 -0.1765379 -0.4512288), wk = 0.0069444 k( 32) = ( 0.1666667 -0.1765379 -0.1128072), wk = 0.0069444 k( 33) = ( 0.1666667 0.0662447 0.4512288), wk = 0.0069444 k( 34) = ( 0.1666667 0.0662447 0.7896505), wk = 0.0069444 k( 35) = ( 0.1666667 0.0662447 1.1280721), wk = 0.0069444 k( 36) = ( 0.1666667 0.0662447 1.4664937), wk = 0.0069444 k( 37) = ( 0.1666667 0.0662447 -0.9024577), wk = 0.0069444 k( 38) = ( 0.1666667 0.0662447 -0.5640360), wk = 0.0069444 k( 39) = ( 0.1666667 0.0662447 -0.2256144), wk = 0.0069444 k( 40) = ( 0.1666667 0.0662447 0.1128072), wk = 0.0069444 k( 41) = ( 0.1666667 0.3090274 0.6768433), wk = 0.0138889 k( 42) = ( 0.1666667 0.3090274 1.0152649), wk = 0.0138889 k( 43) = ( 0.1666667 0.3090274 1.3536865), wk = 0.0069444 k( 44) = ( 0.1666667 0.3090274 -0.3384216), wk = 0.0138889 k( 45) = ( 0.1666667 0.3090274 -0.0000000), wk = 0.0069444 k( 46) = ( 0.1666667 -0.9048857 -0.4512288), wk = 0.0069444 k( 47) = ( 0.1666667 -0.9048857 -0.1128072), wk = 0.0069444 k( 48) = ( 0.1666667 -0.9048857 0.2256144), wk = 0.0069444 k( 49) = ( 0.1666667 -0.9048857 0.5640360), wk = 0.0069444 k( 50) = ( 0.1666667 -0.9048857 -1.8049153), wk = 0.0069444 k( 51) = ( 0.1666667 -0.9048857 -1.4664937), wk = 0.0069444 k( 52) = ( 0.1666667 -0.9048857 -1.1280721), wk = 0.0069444 k( 53) = ( 0.1666667 -0.9048857 -0.7896505), wk = 0.0069444 k( 54) = ( 0.1666667 -0.6621031 -0.2256144), wk = 0.0069444 k( 55) = ( 0.1666667 -0.6621031 0.1128072), wk = 0.0069444 k( 56) = ( 0.1666667 -0.6621031 0.4512288), wk = 0.0069444 k( 57) = ( 0.1666667 -0.6621031 0.7896505), wk = 0.0069444 k( 58) = ( 0.1666667 -0.6621031 -1.5793009), wk = 0.0069444 k( 59) = ( 0.1666667 -0.6621031 -1.2408793), wk = 0.0069444 k( 60) = ( 0.1666667 -0.6621031 -0.9024577), wk = 0.0069444 k( 61) = ( 0.1666667 -0.6621031 -0.5640360), wk = 0.0069444 k( 62) = ( 0.1666667 -0.4193205 0.0000000), wk = 0.0069444 k( 63) = ( 0.1666667 -0.4193205 0.3384216), wk = 0.0138889 k( 64) = ( 0.1666667 -0.4193205 0.6768433), wk = 0.0138889 k( 65) = ( 0.1666667 -0.4193205 1.0152649), wk = 0.0138889 k( 66) = ( 0.1666667 -0.4193205 -1.3536865), wk = 0.0069444 k( 67) = ( 0.3333333 -0.3530758 0.4512288), wk = 0.0069444 k( 68) = ( 0.3333333 -0.3530758 0.7896505), wk = 0.0069444 k( 69) = ( 0.3333333 -0.3530758 1.1280721), wk = 0.0069444 k( 70) = ( 0.3333333 -0.3530758 1.4664937), wk = 0.0069444 k( 71) = ( 0.3333333 -0.3530758 -0.9024577), wk = 0.0069444 k( 72) = ( 0.3333333 -0.3530758 -0.5640360), wk = 0.0069444 k( 73) = ( 0.3333333 -0.3530758 -0.2256144), wk = 0.0069444 k( 74) = ( 0.3333333 -0.3530758 0.1128072), wk = 0.0069444 k( 75) = ( 0.3333333 -0.1102931 0.6768433), wk = 0.0138889 k( 76) = ( 0.3333333 -0.1102931 1.0152649), wk = 0.0138889 k( 77) = ( 0.3333333 -0.1102931 1.3536865), wk = 0.0069444 k( 78) = ( 0.3333333 -0.1102931 -0.3384216), wk = 0.0138889 k( 79) = ( 0.3333333 -0.1102931 -0.0000000), wk = 0.0069444 k( 80) = ( 0.3333333 0.1324895 0.9024577), wk = 0.0069444 k( 81) = ( 0.3333333 0.1324895 1.2408793), wk = 0.0069444 k( 82) = ( 0.3333333 0.1324895 1.5793009), wk = 0.0069444 k( 83) = ( 0.3333333 0.1324895 1.9177225), wk = 0.0069444 k( 84) = ( 0.3333333 0.1324895 -0.4512288), wk = 0.0069444 k( 85) = ( 0.3333333 0.1324895 -0.1128072), wk = 0.0069444 k( 86) = ( 0.3333333 0.1324895 0.2256144), wk = 0.0069444 k( 87) = ( 0.3333333 0.1324895 0.5640360), wk = 0.0069444 k( 88) = ( 0.3333333 -1.0814236 -0.2256144), wk = 0.0069444 k( 89) = ( 0.3333333 -1.0814236 0.1128072), wk = 0.0069444 k( 90) = ( 0.3333333 -1.0814236 0.4512288), wk = 0.0069444 k( 91) = ( 0.3333333 -1.0814236 0.7896505), wk = 0.0069444 k( 92) = ( 0.3333333 -1.0814236 -1.5793009), wk = 0.0069444 k( 93) = ( 0.3333333 -1.0814236 -1.2408793), wk = 0.0069444 k( 94) = ( 0.3333333 -1.0814236 -0.9024577), wk = 0.0069444 k( 95) = ( 0.3333333 -1.0814236 -0.5640360), wk = 0.0069444 k( 96) = ( 0.3333333 -0.8386410 -0.0000000), wk = 0.0069444 k( 97) = ( 0.3333333 -0.8386410 0.3384216), wk = 0.0138889 k( 98) = ( 0.3333333 -0.8386410 0.6768433), wk = 0.0138889 k( 99) = ( 0.3333333 -0.8386410 1.0152649), wk = 0.0138889 k( 100) = ( 0.3333333 -0.8386410 -1.3536865), wk = 0.0069444 k( 101) = ( 0.3333333 -0.5958584 0.2256144), wk = 0.0069444 k( 102) = ( 0.3333333 -0.5958584 0.5640360), wk = 0.0069444 k( 103) = ( 0.3333333 -0.5958584 0.9024577), wk = 0.0069444 k( 104) = ( 0.3333333 -0.5958584 1.2408793), wk = 0.0069444 k( 105) = ( 0.3333333 -0.5958584 -1.1280721), wk = 0.0069444 k( 106) = ( 0.3333333 -0.5958584 -0.7896505), wk = 0.0069444 k( 107) = ( 0.3333333 -0.5958584 -0.4512288), wk = 0.0069444 k( 108) = ( 0.3333333 -0.5958584 -0.1128072), wk = 0.0069444 k( 109) = ( -0.5000000 0.5296136 -0.6768433), wk = 0.0069444 k( 110) = ( -0.5000000 0.5296136 -0.3384216), wk = 0.0138889 k( 111) = ( -0.5000000 0.5296136 0.0000000), wk = 0.0069444 k( 112) = ( -0.5000000 0.7723963 -0.4512288), wk = 0.0069444 k( 113) = ( -0.5000000 0.7723963 -0.1128072), wk = 0.0069444 k( 114) = ( -0.5000000 0.7723963 0.2256144), wk = 0.0069444 k( 115) = ( -0.5000000 0.7723963 0.5640360), wk = 0.0069444 k( 116) = ( -0.5000000 0.7723963 -1.8049153), wk = 0.0069444 k( 117) = ( -0.5000000 0.7723963 -1.4664937), wk = 0.0069444 k( 118) = ( -0.5000000 0.7723963 -1.1280721), wk = 0.0069444 k( 119) = ( -0.5000000 0.7723963 -0.7896505), wk = 0.0069444 k( 120) = ( -0.5000000 1.0151789 -0.2256144), wk = 0.0069444 k( 121) = ( -0.5000000 1.0151789 0.1128072), wk = 0.0069444 k( 122) = ( -0.5000000 1.0151789 0.4512288), wk = 0.0069444 k( 123) = ( -0.5000000 1.0151789 0.7896505), wk = 0.0069444 k( 124) = ( -0.5000000 1.0151789 -1.5793009), wk = 0.0069444 k( 125) = ( -0.5000000 1.0151789 -1.2408793), wk = 0.0069444 k( 126) = ( -0.5000000 1.0151789 -0.9024577), wk = 0.0069444 k( 127) = ( -0.5000000 1.0151789 -0.5640360), wk = 0.0069444 k( 128) = ( -0.5000000 -0.1987342 -1.3536865), wk = 0.0034722 k( 129) = ( -0.5000000 -0.1987342 -1.0152649), wk = 0.0069444 k( 130) = ( -0.5000000 -0.1987342 -0.6768433), wk = 0.0069444 k( 131) = ( -0.5000000 -0.1987342 -0.3384216), wk = 0.0069444 k( 132) = ( -0.5000000 -0.1987342 -2.7073730), wk = 0.0034722 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0069444 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0034722 k( 6) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0069444 k( 7) = ( 0.0000000 0.1666667 0.1250000), wk = 0.0069444 k( 8) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0069444 k( 9) = ( 0.0000000 0.1666667 0.3750000), wk = 0.0069444 k( 10) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0069444 k( 11) = ( 0.0000000 0.1666667 -0.3750000), wk = 0.0069444 k( 12) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0069444 k( 13) = ( 0.0000000 0.1666667 -0.1250000), wk = 0.0069444 k( 14) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0069444 k( 15) = ( 0.0000000 0.3333333 0.1250000), wk = 0.0069444 k( 16) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0069444 k( 17) = ( 0.0000000 0.3333333 0.3750000), wk = 0.0069444 k( 18) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0069444 k( 19) = ( 0.0000000 0.3333333 -0.3750000), wk = 0.0069444 k( 20) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0069444 k( 21) = ( 0.0000000 0.3333333 -0.1250000), wk = 0.0069444 k( 22) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0069444 k( 23) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0138889 k( 24) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0069444 k( 25) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0069444 k( 26) = ( 0.1666667 0.0000000 0.1250000), wk = 0.0069444 k( 27) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0069444 k( 28) = ( 0.1666667 0.0000000 0.3750000), wk = 0.0069444 k( 29) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0069444 k( 30) = ( 0.1666667 0.0000000 -0.3750000), wk = 0.0069444 k( 31) = ( 0.1666667 0.0000000 -0.2500000), wk = 0.0069444 k( 32) = ( 0.1666667 0.0000000 -0.1250000), wk = 0.0069444 k( 33) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0069444 k( 34) = ( 0.1666667 0.1666667 0.1250000), wk = 0.0069444 k( 35) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0069444 k( 36) = ( 0.1666667 0.1666667 0.3750000), wk = 0.0069444 k( 37) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0069444 k( 38) = ( 0.1666667 0.1666667 -0.3750000), wk = 0.0069444 k( 39) = ( 0.1666667 0.1666667 -0.2500000), wk = 0.0069444 k( 40) = ( 0.1666667 0.1666667 -0.1250000), wk = 0.0069444 k( 41) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0138889 k( 42) = ( 0.1666667 0.3333333 0.1250000), wk = 0.0138889 k( 43) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0069444 k( 44) = ( 0.1666667 0.3333333 -0.3750000), wk = 0.0138889 k( 45) = ( 0.1666667 0.3333333 -0.2500000), wk = 0.0069444 k( 46) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0069444 k( 47) = ( 0.1666667 -0.5000000 0.1250000), wk = 0.0069444 k( 48) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0069444 k( 49) = ( 0.1666667 -0.5000000 0.3750000), wk = 0.0069444 k( 50) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0069444 k( 51) = ( 0.1666667 -0.5000000 -0.3750000), wk = 0.0069444 k( 52) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0069444 k( 53) = ( 0.1666667 -0.5000000 -0.1250000), wk = 0.0069444 k( 54) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0069444 k( 55) = ( 0.1666667 -0.3333333 0.1250000), wk = 0.0069444 k( 56) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0069444 k( 57) = ( 0.1666667 -0.3333333 0.3750000), wk = 0.0069444 k( 58) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0069444 k( 59) = ( 0.1666667 -0.3333333 -0.3750000), wk = 0.0069444 k( 60) = ( 0.1666667 -0.3333333 -0.2500000), wk = 0.0069444 k( 61) = ( 0.1666667 -0.3333333 -0.1250000), wk = 0.0069444 k( 62) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0069444 k( 63) = ( 0.1666667 -0.1666667 0.1250000), wk = 0.0138889 k( 64) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0138889 k( 65) = ( 0.1666667 -0.1666667 0.3750000), wk = 0.0138889 k( 66) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0069444 k( 67) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0069444 k( 68) = ( 0.3333333 0.0000000 0.1250000), wk = 0.0069444 k( 69) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0069444 k( 70) = ( 0.3333333 0.0000000 0.3750000), wk = 0.0069444 k( 71) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0069444 k( 72) = ( 0.3333333 0.0000000 -0.3750000), wk = 0.0069444 k( 73) = ( 0.3333333 0.0000000 -0.2500000), wk = 0.0069444 k( 74) = ( 0.3333333 0.0000000 -0.1250000), wk = 0.0069444 k( 75) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0138889 k( 76) = ( 0.3333333 0.1666667 0.1250000), wk = 0.0138889 k( 77) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0069444 k( 78) = ( 0.3333333 0.1666667 -0.3750000), wk = 0.0138889 k( 79) = ( 0.3333333 0.1666667 -0.2500000), wk = 0.0069444 k( 80) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0069444 k( 81) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0069444 k( 82) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0069444 k( 83) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0069444 k( 84) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0069444 k( 85) = ( 0.3333333 0.3333333 -0.3750000), wk = 0.0069444 k( 86) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0069444 k( 87) = ( 0.3333333 0.3333333 -0.1250000), wk = 0.0069444 k( 88) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0069444 k( 89) = ( 0.3333333 -0.5000000 0.1250000), wk = 0.0069444 k( 90) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0069444 k( 91) = ( 0.3333333 -0.5000000 0.3750000), wk = 0.0069444 k( 92) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0069444 k( 93) = ( 0.3333333 -0.5000000 -0.3750000), wk = 0.0069444 k( 94) = ( 0.3333333 -0.5000000 -0.2500000), wk = 0.0069444 k( 95) = ( 0.3333333 -0.5000000 -0.1250000), wk = 0.0069444 k( 96) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0069444 k( 97) = ( 0.3333333 -0.3333333 0.1250000), wk = 0.0138889 k( 98) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0138889 k( 99) = ( 0.3333333 -0.3333333 0.3750000), wk = 0.0138889 k( 100) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0069444 k( 101) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0069444 k( 102) = ( 0.3333333 -0.1666667 0.1250000), wk = 0.0069444 k( 103) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0069444 k( 104) = ( 0.3333333 -0.1666667 0.3750000), wk = 0.0069444 k( 105) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0069444 k( 106) = ( 0.3333333 -0.1666667 -0.3750000), wk = 0.0069444 k( 107) = ( 0.3333333 -0.1666667 -0.2500000), wk = 0.0069444 k( 108) = ( 0.3333333 -0.1666667 -0.1250000), wk = 0.0069444 k( 109) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0069444 k( 110) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0138889 k( 111) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0069444 k( 112) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0069444 k( 113) = ( -0.5000000 0.1666667 0.1250000), wk = 0.0069444 k( 114) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0069444 k( 115) = ( -0.5000000 0.1666667 0.3750000), wk = 0.0069444 k( 116) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0069444 k( 117) = ( -0.5000000 0.1666667 -0.3750000), wk = 0.0069444 k( 118) = ( -0.5000000 0.1666667 -0.2500000), wk = 0.0069444 k( 119) = ( -0.5000000 0.1666667 -0.1250000), wk = 0.0069444 k( 120) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0069444 k( 121) = ( -0.5000000 0.3333333 0.1250000), wk = 0.0069444 k( 122) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0069444 k( 123) = ( -0.5000000 0.3333333 0.3750000), wk = 0.0069444 k( 124) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0069444 k( 125) = ( -0.5000000 0.3333333 -0.3750000), wk = 0.0069444 k( 126) = ( -0.5000000 0.3333333 -0.2500000), wk = 0.0069444 k( 127) = ( -0.5000000 0.3333333 -0.1250000), wk = 0.0069444 k( 128) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0034722 k( 129) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0069444 k( 130) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0069444 k( 131) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0069444 k( 132) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0034722 Dense grid: 255275 G-vectors FFT dimensions: ( 125, 125, 125) Smooth grid: 29697 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 216, 40) NL pseudopotentials 0.17 Mb ( 108, 104) Each V/rho on FFT grid 0.95 Mb ( 62500) Each G-vector array 0.05 Mb ( 7091) G-vector shells 0.02 Mb ( 3207) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.53 Mb ( 216, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.13 Mb ( 104, 2, 40) Arrays for rho mixing 7.63 Mb ( 62500, 8) Initial potential from superposition of free atoms starting charge 31.96206, renormalised to 32.00000 Starting wfc are 38 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 9.3 secs per-process dynamical memory: 75.6 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.58E-04, avg # of iterations = 2.3 total cpu time spent up to now is 65.4 secs total energy = -225.86486186 Ry Harris-Foulkes estimate = -226.03044684 Ry estimated scf accuracy < 0.21218077 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-04, avg # of iterations = 4.6 total cpu time spent up to now is 101.1 secs total energy = -225.79824733 Ry Harris-Foulkes estimate = -226.25418084 Ry estimated scf accuracy < 1.53413039 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-04, avg # of iterations = 3.7 total cpu time spent up to now is 131.7 secs total energy = -225.99439154 Ry Harris-Foulkes estimate = -225.99698261 Ry estimated scf accuracy < 0.00541458 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-05, avg # of iterations = 5.5 total cpu time spent up to now is 166.8 secs total energy = -225.99717416 Ry Harris-Foulkes estimate = -225.99725236 Ry estimated scf accuracy < 0.00044315 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-06, avg # of iterations = 3.7 total cpu time spent up to now is 195.0 secs total energy = -225.99725305 Ry Harris-Foulkes estimate = -225.99724965 Ry estimated scf accuracy < 0.00003692 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 3.8 total cpu time spent up to now is 223.5 secs total energy = -225.99726551 Ry Harris-Foulkes estimate = -225.99726649 Ry estimated scf accuracy < 0.00000359 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 3.1 total cpu time spent up to now is 252.2 secs total energy = -225.99726612 Ry Harris-Foulkes estimate = -225.99726642 Ry estimated scf accuracy < 0.00000134 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-09, avg # of iterations = 3.0 total cpu time spent up to now is 278.6 secs total energy = -225.99726630 Ry Harris-Foulkes estimate = -225.99726631 Ry estimated scf accuracy < 0.00000013 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-10, avg # of iterations = 3.6 total cpu time spent up to now is 306.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3669 PWs) bands (ev): -21.5329 -21.5329 -21.4896 -21.4896 -8.1634 -8.1634 -7.9978 -7.9978 -6.2876 -6.2876 -5.9343 -5.9343 -5.9317 -5.9317 -5.9076 -5.9076 -1.7985 -1.7985 -1.7702 -1.7702 -1.1236 -1.1236 -1.0901 -1.0901 -1.0722 -1.0722 2.5548 2.5548 5.7775 5.7775 6.7522 6.7522 7.7250 7.7250 7.9367 7.9367 8.3849 8.3849 9.0248 9.0248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.0000 0.3384 ( 3673 PWs) bands (ev): -21.5248 -21.5248 -21.4836 -21.4836 -8.1737 -8.1737 -8.0291 -8.0291 -6.2899 -6.2899 -6.0018 -6.0018 -5.9914 -5.9914 -5.9256 -5.9256 -1.7913 -1.7913 -1.7719 -1.7719 -1.1115 -1.1115 -1.0901 -1.0901 -1.0792 -1.0792 2.8559 2.8559 6.1937 6.1937 6.5475 6.5475 7.7711 7.7711 7.9566 7.9566 8.4534 8.4534 9.1636 9.1638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.0000 0.6768 ( 3713 PWs) bands (ev): -21.5054 -21.5054 -21.4693 -21.4693 -8.2029 -8.2029 -8.1012 -8.1012 -6.2933 -6.2933 -6.1502 -6.1502 -6.1149 -6.1149 -5.9718 -5.9718 -1.7817 -1.7817 -1.7636 -1.7636 -1.1024 -1.1024 -1.0771 -1.0771 -1.0746 -1.0746 3.5099 3.5099 6.5675 6.5675 6.9599 6.9599 7.2590 7.2590 7.8538 7.8538 8.2983 8.2983 9.0483 9.0484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 1.0153 ( 3713 PWs) bands (ev): -21.4862 -21.4862 -21.4549 -21.4549 -8.2374 -8.2374 -8.1679 -8.1679 -6.3023 -6.3023 -6.2712 -6.2712 -6.2255 -6.2255 -6.0130 -6.0130 -1.7656 -1.7656 -1.7518 -1.7518 -1.1098 -1.1098 -1.0628 -1.0628 -1.0356 -1.0356 4.0177 4.0177 6.6165 6.6165 6.6714 6.6714 6.7773 6.7773 7.4535 7.4535 8.1352 8.1352 9.1485 9.1485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.0000-1.3537 ( 3728 PWs) bands (ev): -21.4783 -21.4783 -21.4490 -21.4490 -8.2529 -8.2529 -8.1939 -8.1939 -6.3256 -6.3256 -6.3045 -6.3045 -6.2606 -6.2606 -6.0286 -6.0286 -1.7575 -1.7575 -1.7447 -1.7447 -1.1113 -1.1113 -1.0559 -1.0559 -1.0163 -1.0163 4.1975 4.1975 6.2308 6.2308 6.3557 6.3557 6.5692 6.5692 8.0081 8.0081 8.1866 8.1866 8.8302 8.8302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2428 0.2256 ( 3676 PWs) bands (ev): -21.5253 -21.5253 -21.4851 -21.4851 -8.1697 -8.1697 -8.0280 -8.0280 -6.2887 -6.2887 -6.0140 -6.0140 -5.9715 -5.9715 -5.9130 -5.9130 -1.7924 -1.7924 -1.7726 -1.7726 -1.1151 -1.1151 -1.0871 -1.0871 -1.0804 -1.0804 2.8376 2.8376 5.9990 5.9990 6.6245 6.6245 7.8195 7.8195 8.0079 8.0079 8.3845 8.3845 9.0699 9.0699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2428 0.5640 ( 3694 PWs) bands (ev): -21.5107 -21.5107 -21.4745 -21.4745 -8.1913 -8.1913 -8.0857 -8.0857 -6.3043 -6.3043 -6.1363 -6.1363 -6.0466 -6.0466 -5.9401 -5.9401 -1.7869 -1.7869 -1.7681 -1.7681 -1.1028 -1.1028 -1.0938 -1.0938 -1.0708 -1.0708 3.3907 3.3907 6.1306 6.1306 6.9261 6.9261 7.6784 7.6784 7.9981 7.9981 8.4064 8.4064 8.7521 8.7521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2428 0.9025 ( 3712 PWs) bands (ev): -21.4928 -21.4928 -21.4612 -21.4612 -8.2213 -8.2213 -8.1491 -8.1491 -6.3123 -6.3123 -6.2446 -6.2446 -6.1514 -6.1514 -5.9943 -5.9943 -1.7749 -1.7749 -1.7570 -1.7570 -1.1077 -1.1077 -1.0768 -1.0768 -1.0456 -1.0456 3.9218 3.9218 6.3214 6.3214 6.9591 6.9591 7.0158 7.0158 7.7594 7.7594 8.0774 8.0774 8.9819 8.9819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9619 0.9619 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2428 1.2409 ( 3713 PWs) bands (ev): -21.4819 -21.4819 -21.4531 -21.4531 -8.2408 -8.2408 -8.1829 -8.1829 -6.3140 -6.3140 -6.2839 -6.2839 -6.2342 -6.2342 -6.0290 -6.0290 -1.7616 -1.7616 -1.7488 -1.7488 -1.1100 -1.1100 -1.0605 -1.0605 -1.0265 -1.0265 4.1368 4.1368 6.3703 6.3703 6.4584 6.4584 6.5480 6.5480 7.8936 7.8936 8.4411 8.4411 8.8437 8.8437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2428-1.1281 ( 3715 PWs) bands (ev): -21.4842 -21.4842 -21.4548 -21.4548 -8.2366 -8.2366 -8.1760 -8.1760 -6.3119 -6.3119 -6.2815 -6.2815 -6.2127 -6.2127 -6.0216 -6.0216 -1.7645 -1.7645 -1.7511 -1.7511 -1.1096 -1.1096 -1.0643 -1.0643 -1.0308 -1.0308 4.0969 4.0969 6.4022 6.4022 6.5506 6.5506 6.6466 6.6466 7.8657 7.8657 8.2343 8.2343 8.9639 8.9639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2428-0.7897 ( 3703 PWs) bands (ev): -21.4984 -21.4984 -21.4655 -21.4655 -8.2115 -8.2115 -8.1300 -8.1300 -6.3112 -6.3112 -6.2138 -6.2138 -6.1162 -6.1162 -5.9765 -5.9765 -1.7803 -1.7803 -1.7605 -1.7605 -1.1058 -1.1058 -1.0839 -1.0839 -1.0544 -1.0544 3.7779 3.7779 6.2295 6.2295 7.1385 7.1385 7.2521 7.2521 7.7946 7.7946 8.0938 8.0938 8.8859 8.8859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2428-0.4512 ( 3689 PWs) bands (ev): -21.5165 -21.5165 -21.4787 -21.4787 -8.1824 -8.1824 -8.0635 -8.0635 -6.2991 -6.2991 -6.0936 -6.0936 -6.0162 -6.0162 -5.9254 -5.9254 -1.7885 -1.7885 -1.7712 -1.7712 -1.1068 -1.1068 -1.0910 -1.0910 -1.0773 -1.0773 3.1804 3.1804 6.1379 6.1379 6.7026 6.7026 7.7935 7.7935 8.0425 8.0425 8.4495 8.4495 8.8998 8.9000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2428-0.1128 ( 3674 PWs) bands (ev): -21.5278 -21.5278 -21.4869 -21.4869 -8.1664 -8.1664 -8.0179 -8.0179 -6.2853 -6.2853 -5.9855 -5.9855 -5.9581 -5.9581 -5.9167 -5.9167 -1.7942 -1.7942 -1.7718 -1.7718 -1.1174 -1.1174 -1.0891 -1.0891 -1.0773 -1.0773 2.7407 2.7407 5.8989 5.8989 6.7186 6.7186 7.7786 7.7786 7.9721 7.9721 8.3727 8.3727 9.0622 9.0622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.4856 0.4512 ( 3697 PWs) bands (ev): -21.5099 -21.5099 -21.4764 -21.4764 -8.1859 -8.1859 -8.0944 -8.0944 -6.3130 -6.3130 -6.1662 -6.1662 -6.0066 -6.0066 -5.9222 -5.9222 -1.7911 -1.7911 -1.7696 -1.7696 -1.1099 -1.1099 -1.0970 -1.0970 -1.0659 -1.0659 3.4716 3.4716 5.8759 5.8759 6.9458 6.9458 7.7319 7.7319 8.0306 8.0306 8.4464 8.4464 8.9082 8.9082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4856 0.7897 ( 3706 PWs) bands (ev): -21.4993 -21.4993 -21.4689 -21.4689 -8.2028 -8.2028 -8.1356 -8.1356 -6.3277 -6.3277 -6.2356 -6.2356 -6.0492 -6.0492 -5.9541 -5.9541 -1.7880 -1.7880 -1.7629 -1.7629 -1.1059 -1.1059 -1.0998 -1.0998 -1.0495 -1.0495 3.8722 3.8722 5.8687 5.8687 7.1307 7.1307 7.4754 7.4754 7.8837 7.8837 8.3810 8.3810 8.6124 8.6124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0054 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4856 1.1281 ( 3707 PWs) bands (ev): -21.4912 -21.4912 -21.4628 -21.4628 -8.2144 -8.2144 -8.1553 -8.1553 -6.3024 -6.3024 -6.2479 -6.2479 -6.1430 -6.1430 -6.0119 -6.0119 -1.7746 -1.7746 -1.7567 -1.7567 -1.1072 -1.1072 -1.0768 -1.0768 -1.0454 -1.0454 3.9411 3.9411 6.3663 6.3663 6.7942 6.7942 6.9161 6.9161 7.7336 7.7336 8.4230 8.4230 8.9520 8.9520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.4856 1.4665 ( 3717 PWs) bands (ev): -21.4899 -21.4899 -21.4618 -21.4618 -8.2161 -8.2161 -8.1573 -8.1573 -6.2904 -6.2904 -6.2429 -6.2429 -6.1712 -6.1712 -6.0245 -6.0245 -1.7718 -1.7718 -1.7553 -1.7553 -1.1073 -1.1073 -1.0699 -1.0699 -1.0469 -1.0469 3.9324 3.9324 6.4965 6.4965 6.7268 6.7268 6.8097 6.8097 7.7075 7.7075 8.4439 8.4439 9.0523 9.0523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.4856-0.9025 ( 3706 PWs) bands (ev): -21.4960 -21.4960 -21.4665 -21.4665 -8.2076 -8.2076 -8.1449 -8.1449 -6.3233 -6.3233 -6.2456 -6.2456 -6.0777 -6.0777 -5.9737 -5.9737 -1.7838 -1.7838 -1.7606 -1.7606 -1.1065 -1.1065 -1.0933 -1.0933 -1.0465 -1.0465 3.9270 3.9270 6.0098 6.0098 7.0114 7.0114 7.2959 7.2959 7.8544 7.8544 8.3268 8.3268 8.7023 8.7024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9721 0.9721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4856-0.5640 ( 3705 PWs) bands (ev): -21.5065 -21.5065 -21.4741 -21.4741 -8.1916 -8.1916 -8.1094 -8.1094 -6.3222 -6.3222 -6.1952 -6.1952 -6.0129 -6.0129 -5.9264 -5.9264 -1.7917 -1.7917 -1.7676 -1.7676 -1.1092 -1.1092 -1.1002 -1.1002 -1.0596 -1.0596 3.6300 3.6300 5.8065 5.8065 7.0840 7.0840 7.6703 7.6703 7.9675 7.9675 8.4874 8.4874 8.7757 8.7757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1432 0.1432 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4856-0.2256 ( 3692 PWs) bands (ev): -21.5152 -21.5152 -21.4800 -21.4800 -8.1767 -8.1767 -8.0684 -8.0684 -6.2888 -6.2888 -6.1010 -6.1010 -6.0104 -6.0104 -5.9366 -5.9366 -1.7887 -1.7887 -1.7712 -1.7712 -1.1069 -1.1069 -1.0913 -1.0913 -1.0772 -1.0772 3.1995 3.1995 6.0247 6.0247 6.8510 6.8510 7.7646 7.7646 8.0757 8.0757 8.3525 8.3525 8.8941 8.8942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.4856 0.1128 ( 3695 PWs) bands (ev): -21.5167 -21.5167 -21.4810 -21.4810 -8.1741 -8.1741 -8.0607 -8.0607 -6.2791 -6.2791 -6.0745 -6.0745 -6.0132 -6.0132 -5.9510 -5.9510 -1.7883 -1.7883 -1.7709 -1.7709 -1.1040 -1.1040 -1.0921 -1.0921 -1.0793 -1.0793 3.1210 3.1210 6.0342 6.0342 6.9593 6.9593 7.6800 7.6800 8.0850 8.0850 8.2879 8.2879 8.9518 8.9518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7283-0.6768 ( 3716 PWs) bands (ev): -21.5019 -21.5019 -21.4723 -21.4723 -8.1949 -8.1949 -8.1316 -8.1316 -6.3327 -6.3327 -6.2380 -6.2380 -6.0026 -6.0026 -5.9306 -5.9306 -1.7944 -1.7944 -1.7656 -1.7656 -1.1109 -1.1109 -1.1048 -1.1048 -1.0507 -1.0507 3.8540 3.8540 5.7115 5.7115 7.0344 7.0344 7.6670 7.6671 8.3049 8.3049 8.3274 8.3274 8.5357 8.5357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8655 0.8655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7283-0.3384 ( 3700 PWs) bands (ev): -21.5022 -21.5022 -21.4722 -21.4722 -8.1929 -8.1929 -8.1217 -8.1217 -6.3081 -6.3081 -6.2057 -6.2057 -6.0452 -6.0452 -5.9605 -5.9605 -1.7875 -1.7875 -1.7648 -1.7648 -1.1049 -1.1049 -1.0973 -1.0973 -1.0580 -1.0580 3.6861 3.6861 6.0531 6.0531 6.9918 6.9918 7.4756 7.4756 7.9756 7.9756 8.4528 8.4528 8.6216 8.6216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9932 0.9932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7283 0.0000 ( 3700 PWs) bands (ev): -21.5026 -21.5026 -21.4721 -21.4721 -8.1907 -8.1907 -8.1120 -8.1120 -6.2702 -6.2702 -6.1642 -6.1642 -6.0978 -6.0978 -6.0032 -6.0032 -1.7817 -1.7817 -1.7632 -1.7632 -1.1022 -1.1022 -1.0768 -1.0768 -1.0747 -1.0747 3.5462 3.5462 6.3207 6.3207 7.1769 7.1769 7.4371 7.4371 7.6050 7.6050 8.2535 8.2535 8.9467 8.9469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1765 0.2256 ( 3676 PWs) bands (ev): -21.5253 -21.5253 -21.4851 -21.4851 -8.1697 -8.1697 -8.0280 -8.0280 -6.2887 -6.2887 -6.0140 -6.0140 -5.9715 -5.9715 -5.9130 -5.9130 -1.7924 -1.7924 -1.7726 -1.7726 -1.1151 -1.1151 -1.0871 -1.0871 -1.0804 -1.0804 2.8376 2.8376 5.9990 5.9990 6.6245 6.6245 7.8195 7.8195 8.0079 8.0079 8.3845 8.3845 9.0699 9.0699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.1765 0.5640 ( 3694 PWs) bands (ev): -21.5107 -21.5107 -21.4745 -21.4745 -8.1913 -8.1913 -8.0857 -8.0857 -6.3043 -6.3043 -6.1363 -6.1363 -6.0466 -6.0466 -5.9401 -5.9401 -1.7869 -1.7869 -1.7681 -1.7681 -1.1028 -1.1028 -1.0938 -1.0938 -1.0708 -1.0708 3.3907 3.3907 6.1306 6.1306 6.9261 6.9261 7.6784 7.6784 7.9981 7.9981 8.4064 8.4064 8.7521 8.7521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1765 0.9025 ( 3712 PWs) bands (ev): -21.4928 -21.4928 -21.4612 -21.4612 -8.2213 -8.2213 -8.1491 -8.1491 -6.3123 -6.3123 -6.2446 -6.2446 -6.1514 -6.1514 -5.9943 -5.9943 -1.7749 -1.7749 -1.7570 -1.7570 -1.1077 -1.1077 -1.0768 -1.0768 -1.0456 -1.0456 3.9218 3.9218 6.3214 6.3214 6.9591 6.9591 7.0158 7.0158 7.7594 7.7594 8.0774 8.0774 8.9819 8.9819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9619 0.9619 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1765 1.2409 ( 3713 PWs) bands (ev): -21.4819 -21.4819 -21.4531 -21.4531 -8.2408 -8.2408 -8.1829 -8.1829 -6.3140 -6.3140 -6.2839 -6.2839 -6.2342 -6.2342 -6.0290 -6.0290 -1.7616 -1.7616 -1.7488 -1.7488 -1.1100 -1.1100 -1.0605 -1.0605 -1.0265 -1.0265 4.1368 4.1368 6.3703 6.3703 6.4584 6.4584 6.5480 6.5480 7.8936 7.8936 8.4411 8.4411 8.8437 8.8437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.1765-1.1281 ( 3715 PWs) bands (ev): -21.4842 -21.4842 -21.4548 -21.4548 -8.2366 -8.2366 -8.1760 -8.1760 -6.3119 -6.3119 -6.2815 -6.2815 -6.2127 -6.2127 -6.0216 -6.0216 -1.7645 -1.7645 -1.7511 -1.7511 -1.1096 -1.1096 -1.0643 -1.0643 -1.0308 -1.0308 4.0969 4.0969 6.4022 6.4022 6.5506 6.5506 6.6466 6.6466 7.8657 7.8657 8.2343 8.2343 8.9639 8.9639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.1765-0.7897 ( 3703 PWs) bands (ev): -21.4984 -21.4984 -21.4655 -21.4655 -8.2115 -8.2115 -8.1300 -8.1300 -6.3112 -6.3112 -6.2138 -6.2138 -6.1162 -6.1162 -5.9765 -5.9765 -1.7803 -1.7803 -1.7605 -1.7605 -1.1058 -1.1058 -1.0839 -1.0839 -1.0544 -1.0544 3.7779 3.7779 6.2295 6.2295 7.1385 7.1385 7.2521 7.2521 7.7946 7.7946 8.0938 8.0938 8.8859 8.8859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1765-0.4512 ( 3689 PWs) bands (ev): -21.5165 -21.5165 -21.4787 -21.4787 -8.1824 -8.1824 -8.0635 -8.0635 -6.2991 -6.2991 -6.0936 -6.0936 -6.0162 -6.0162 -5.9254 -5.9254 -1.7885 -1.7885 -1.7712 -1.7712 -1.1068 -1.1068 -1.0910 -1.0910 -1.0773 -1.0773 3.1804 3.1804 6.1379 6.1379 6.7026 6.7026 7.7935 7.7935 8.0425 8.0425 8.4495 8.4495 8.8998 8.8999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.1765-0.1128 ( 3674 PWs) bands (ev): -21.5278 -21.5278 -21.4869 -21.4869 -8.1664 -8.1664 -8.0179 -8.0179 -6.2853 -6.2853 -5.9855 -5.9855 -5.9581 -5.9581 -5.9167 -5.9167 -1.7942 -1.7942 -1.7718 -1.7718 -1.1174 -1.1174 -1.0891 -1.0891 -1.0773 -1.0773 2.7407 2.7407 5.8989 5.8989 6.7186 6.7186 7.7786 7.7786 7.9721 7.9721 8.3727 8.3727 9.0621 9.0621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.0662 0.4512 ( 3694 PWs) bands (ev): -21.5172 -21.5172 -21.4814 -21.4814 -8.1733 -8.1733 -8.0580 -8.0580 -6.2755 -6.2755 -6.0638 -6.0638 -6.0130 -6.0130 -5.9592 -5.9592 -1.7880 -1.7880 -1.7709 -1.7709 -1.1022 -1.1022 -1.0934 -1.0934 -1.0797 -1.0797 3.0940 3.0940 6.0305 6.0305 7.0401 7.0401 7.6044 7.6044 8.1069 8.1069 8.2475 8.2475 9.0504 9.0504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8082 0.8082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0662 0.7897 ( 3707 PWs) bands (ev): -21.4973 -21.4973 -21.4651 -21.4651 -8.2105 -8.2105 -8.1301 -8.1301 -6.2862 -6.2862 -6.2045 -6.2045 -6.1490 -6.1490 -5.9997 -5.9997 -1.7768 -1.7768 -1.7592 -1.7592 -1.1055 -1.1055 -1.0710 -1.0710 -1.0625 -1.0625 3.7282 3.7282 6.5699 6.5699 7.0021 7.0021 7.1806 7.1806 7.4321 7.4321 8.3072 8.3072 9.0986 9.0986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9857 0.9857 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0662 1.1281 ( 3713 PWs) bands (ev): -21.4817 -21.4817 -21.4519 -21.4519 -8.2448 -8.2448 -8.1829 -8.1829 -6.3165 -6.3165 -6.2817 -6.2817 -6.2491 -6.2491 -6.0241 -6.0241 -1.7609 -1.7609 -1.7483 -1.7483 -1.1106 -1.1106 -1.0592 -1.0592 -1.0252 -1.0252 4.1258 4.1258 6.4072 6.4072 6.4838 6.4838 6.5677 6.5677 7.9018 7.9018 8.2427 8.2427 9.0264 9.0264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.0662 1.4665 ( 3714 PWs) bands (ev): -21.4792 -21.4792 -21.4497 -21.4497 -8.2509 -8.2509 -8.1912 -8.1912 -6.3281 -6.3281 -6.2876 -6.2876 -6.2641 -6.2641 -6.0273 -6.0273 -1.7583 -1.7583 -1.7457 -1.7457 -1.1111 -1.1111 -1.0568 -1.0568 -1.0186 -1.0186 4.1811 4.1811 6.3107 6.3107 6.3793 6.3793 6.4936 6.4936 8.1994 8.1994 8.2463 8.2463 8.8087 8.8087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.0662-0.9025 ( 3706 PWs) bands (ev): -21.4911 -21.4911 -21.4599 -21.4599 -8.2237 -8.2237 -8.1517 -8.1517 -6.2921 -6.2921 -6.2423 -6.2423 -6.1897 -6.1897 -6.0103 -6.0103 -1.7711 -1.7711 -1.7552 -1.7552 -1.1079 -1.1079 -1.0669 -1.0669 -1.0483 -1.0483 3.8983 3.8983 6.6490 6.6490 6.8139 6.8139 6.8949 6.8949 7.4301 7.4301 8.3016 8.3016 9.2175 9.2175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.0662-0.5640 ( 3696 PWs) bands (ev): -21.5108 -21.5108 -21.4762 -21.4762 -8.1844 -8.1844 -8.0816 -8.0816 -6.2786 -6.2786 -6.1115 -6.1115 -6.0577 -6.0577 -5.9731 -5.9731 -1.7851 -1.7851 -1.7677 -1.7677 -1.0981 -1.0981 -1.0903 -1.0903 -1.0779 -1.0779 3.3105 3.3105 6.2245 6.2245 7.1443 7.1443 7.4309 7.4309 8.0406 8.0406 8.2023 8.2023 8.9506 8.9507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0662-0.2256 ( 3675 PWs) bands (ev): -21.5269 -21.5269 -21.4891 -21.4891 -8.1576 -8.1576 -8.0211 -8.0211 -6.2704 -6.2704 -5.9855 -5.9855 -5.9423 -5.9423 -5.9369 -5.9369 -1.7949 -1.7949 -1.7716 -1.7716 -1.1182 -1.1182 -1.0899 -1.0899 -1.0763 -1.0763 2.7449 2.7449 5.6557 5.6557 7.0197 7.0197 7.6818 7.6818 8.0555 8.0555 8.2778 8.2778 8.9380 8.9380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9496 0.9496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0662 0.1128 ( 3680 PWs) bands (ev): -21.5296 -21.5296 -21.4913 -21.4913 -8.1536 -8.1536 -8.0108 -8.0108 -6.2689 -6.2689 -5.9616 -5.9616 -5.9337 -5.9337 -5.9206 -5.9206 -1.7975 -1.7975 -1.7708 -1.7708 -1.1222 -1.1222 -1.0902 -1.0902 -1.0733 -1.0733 2.6461 2.6461 5.5377 5.5377 7.0602 7.0602 7.6426 7.6426 8.0624 8.0624 8.2779 8.2779 8.9307 8.9309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4912 0.4912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3090 0.6768 ( 3706 PWs) bands (ev): -21.5024 -21.5024 -21.4722 -21.4722 -8.1918 -8.1918 -8.1168 -8.1168 -6.2918 -6.2918 -6.1865 -6.1865 -6.0698 -6.0698 -5.9794 -5.9794 -1.7843 -1.7843 -1.7643 -1.7643 -1.1033 -1.1033 -1.0907 -1.0907 -1.0631 -1.0631 3.6135 3.6135 6.2092 6.2092 7.0021 7.0021 7.4438 7.4438 7.8507 7.8507 8.3708 8.3708 8.7610 8.7611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9857 0.9857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3090 1.0153 ( 3711 PWs) bands (ev): -21.4875 -21.4875 -21.4581 -21.4581 -8.2280 -8.2280 -8.1663 -8.1663 -6.3095 -6.3095 -6.2690 -6.2690 -6.1811 -6.1811 -6.0150 -6.0150 -1.7691 -1.7691 -1.7538 -1.7538 -1.1087 -1.1087 -1.0700 -1.0700 -1.0374 -1.0374 4.0365 4.0365 6.3537 6.3537 6.7025 6.7025 6.8006 6.8006 7.7010 7.7010 8.3900 8.3900 9.0996 9.0996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.3090 1.3537 ( 3722 PWs) bands (ev): -21.4815 -21.4815 -21.4521 -21.4521 -8.2439 -8.2439 -8.1838 -8.1838 -6.3178 -6.3178 -6.2775 -6.2775 -6.2497 -6.2497 -6.0267 -6.0267 -1.7609 -1.7609 -1.7481 -1.7481 -1.1104 -1.1104 -1.0592 -1.0592 -1.0251 -1.0251 4.1351 4.1351 6.3844 6.3844 6.4759 6.4759 6.5179 6.5179 7.9423 7.9423 8.4090 8.4090 9.0837 9.0837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.3090-0.3384 ( 3684 PWs) bands (ev): -21.5179 -21.5179 -21.4860 -21.4860 -8.1585 -8.1585 -8.0582 -8.0582 -6.2639 -6.2639 -6.0719 -6.0719 -5.9811 -5.9811 -5.9421 -5.9421 -1.7904 -1.7904 -1.7731 -1.7731 -1.1115 -1.1115 -1.0873 -1.0873 -1.0821 -1.0821 3.0527 3.0527 5.7452 5.7452 7.0394 7.0394 7.7266 7.7266 8.2000 8.2000 8.2292 8.2292 8.8976 8.8976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8158 0.8158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3090-0.0000 ( 3686 PWs) bands (ev): -21.5244 -21.5244 -21.4917 -21.4917 -8.1456 -8.1456 -8.0316 -8.0316 -6.2491 -6.2491 -5.9968 -5.9968 -5.9628 -5.9628 -5.9318 -5.9318 -1.7949 -1.7949 -1.7718 -1.7718 -1.1182 -1.1182 -1.0903 -1.0903 -1.0762 -1.0762 2.7986 2.7986 5.4531 5.4531 7.2778 7.2778 7.6188 7.6188 8.1543 8.1543 8.2034 8.2034 8.8046 8.8046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.9049-0.4512 ( 3706 PWs) bands (ev): -21.4960 -21.4960 -21.4665 -21.4665 -8.2076 -8.2076 -8.1449 -8.1449 -6.3233 -6.3233 -6.2456 -6.2456 -6.0777 -6.0777 -5.9737 -5.9737 -1.7838 -1.7838 -1.7606 -1.7606 -1.1065 -1.1065 -1.0933 -1.0933 -1.0465 -1.0465 3.9270 3.9270 6.0098 6.0098 7.0114 7.0114 7.2958 7.2958 7.8544 7.8544 8.3268 8.3268 8.7024 8.7024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9721 0.9721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9049-0.1128 ( 3709 PWs) bands (ev): -21.4914 -21.4914 -21.4603 -21.4603 -8.2226 -8.2226 -8.1515 -8.1515 -6.2978 -6.2978 -6.2441 -6.2441 -6.1773 -6.1773 -6.0073 -6.0073 -1.7722 -1.7722 -1.7555 -1.7555 -1.1079 -1.1079 -1.0698 -1.0698 -1.0472 -1.0472 3.9070 3.9070 6.5370 6.5370 6.8515 6.8515 6.9136 6.9136 7.5303 7.5303 8.2744 8.2744 9.1526 9.1526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.9049 0.2256 ( 3713 PWs) bands (ev): -21.4924 -21.4924 -21.4617 -21.4617 -8.2195 -8.2195 -8.1507 -8.1507 -6.3092 -6.3092 -6.2466 -6.2466 -6.1484 -6.1484 -5.9990 -5.9990 -1.7749 -1.7749 -1.7568 -1.7568 -1.1076 -1.1076 -1.0767 -1.0767 -1.0455 -1.0455 3.9271 3.9271 6.3270 6.3270 6.9159 6.9159 7.0005 7.0005 7.6885 7.6885 8.2429 8.2429 9.0006 9.0007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9873 0.9873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9049 0.5640 ( 3706 PWs) bands (ev): -21.4985 -21.4985 -21.4697 -21.4697 -8.1993 -8.1993 -8.1387 -8.1387 -6.3222 -6.3222 -6.2388 -6.2388 -6.0456 -6.0456 -5.9610 -5.9610 -1.7880 -1.7880 -1.7629 -1.7629 -1.1058 -1.1058 -1.1001 -1.1001 -1.0496 -1.0496 3.8665 3.8665 5.9660 5.9660 6.9705 6.9705 7.4142 7.4142 8.0349 8.0349 8.3587 8.3587 8.5943 8.5943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9049-1.8049 ( 3690 PWs) bands (ev): -21.5068 -21.5068 -21.4796 -21.4796 -8.1717 -8.1717 -8.1072 -8.1072 -6.2892 -6.2892 -6.1816 -6.1816 -5.9957 -5.9957 -5.9457 -5.9457 -1.7914 -1.7914 -1.7700 -1.7700 -1.1102 -1.1102 -1.0976 -1.0976 -1.0662 -1.0662 3.4842 3.4842 6.0283 6.0283 6.7528 6.7528 7.6580 7.6580 8.2375 8.2375 8.3458 8.3458 8.8149 8.8153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.9049-1.4665 ( 3704 PWs) bands (ev): -21.5123 -21.5123 -21.4855 -21.4855 -8.1534 -8.1534 -8.0793 -8.0793 -6.2419 -6.2419 -6.0908 -6.0908 -6.0121 -6.0121 -5.9806 -5.9806 -1.7884 -1.7884 -1.7711 -1.7711 -1.1040 -1.1040 -1.0925 -1.0925 -1.0795 -1.0795 3.1877 3.1877 5.7627 5.7627 7.3410 7.3410 7.6695 7.6695 8.0933 8.0933 8.1477 8.1477 8.8665 8.8665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.9049-1.1281 ( 3701 PWs) bands (ev): -21.5111 -21.5111 -21.4843 -21.4843 -8.1574 -8.1574 -8.0858 -8.0858 -6.2549 -6.2549 -6.1199 -6.1199 -6.0030 -6.0030 -5.9656 -5.9656 -1.7889 -1.7889 -1.7716 -1.7716 -1.1071 -1.1071 -1.0917 -1.0917 -1.0776 -1.0776 3.2530 3.2530 5.8400 5.8400 7.0949 7.0949 7.6768 7.6768 8.1910 8.1910 8.2239 8.2239 8.8507 8.8507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0701 0.0701 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9049-0.7897 ( 3696 PWs) bands (ev): -21.5041 -21.5041 -21.4765 -21.4765 -8.1808 -8.1808 -8.1192 -8.1192 -6.3043 -6.3043 -6.2068 -6.2068 -6.0032 -6.0032 -5.9454 -5.9454 -1.7919 -1.7919 -1.7679 -1.7679 -1.1094 -1.1094 -1.1007 -1.1007 -1.0598 -1.0598 3.6257 3.6257 6.0354 6.0354 6.7586 6.7586 7.6183 7.6183 8.2124 8.2124 8.4052 8.4052 8.7033 8.7033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.6621-0.2256 ( 3698 PWs) bands (ev): -21.5046 -21.5046 -21.4700 -21.4700 -8.2012 -8.2012 -8.1084 -8.1084 -6.3084 -6.3084 -6.1772 -6.1772 -6.0806 -6.0806 -5.9577 -5.9577 -1.7845 -1.7845 -1.7641 -1.7641 -1.1036 -1.1036 -1.0903 -1.0903 -1.0629 -1.0629 3.5968 3.5968 6.1570 6.1570 7.1149 7.1149 7.5003 7.5003 7.8894 7.8894 8.2192 8.2192 8.7829 8.7829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0171 0.0171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6621 0.1128 ( 3702 PWs) bands (ev): -21.5049 -21.5049 -21.4697 -21.4697 -8.2014 -8.2014 -8.1041 -8.1041 -6.2958 -6.2958 -6.1605 -6.1605 -6.1023 -6.1023 -5.9704 -5.9704 -1.7825 -1.7825 -1.7636 -1.7636 -1.1028 -1.1028 -1.0831 -1.0831 -1.0689 -1.0689 3.5362 3.5362 6.3954 6.3954 7.0355 7.0355 7.3735 7.3735 7.8543 7.8543 8.2277 8.2277 8.9359 8.9359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8554 0.8554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6621 0.4512 ( 3711 PWs) bands (ev): -21.5034 -21.5034 -21.4710 -21.4710 -8.1997 -8.1997 -8.1214 -8.1214 -6.3314 -6.3314 -6.2155 -6.2155 -6.0308 -6.0308 -5.9323 -5.9323 -1.7908 -1.7908 -1.7651 -1.7651 -1.1071 -1.1071 -1.1018 -1.1018 -1.0540 -1.0540 3.7745 3.7745 5.7432 5.7432 7.3264 7.3264 7.6122 7.6122 7.7423 7.7423 8.5409 8.5410 8.6408 8.6408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6621 0.7897 ( 3704 PWs) bands (ev): -21.5012 -21.5012 -21.4731 -21.4731 -8.1913 -8.1913 -8.1333 -8.1333 -6.3251 -6.3251 -6.2364 -6.2364 -6.0068 -6.0068 -5.9385 -5.9385 -1.7936 -1.7936 -1.7656 -1.7656 -1.1098 -1.1098 -1.1045 -1.1045 -1.0516 -1.0516 3.8193 3.8193 5.8657 5.8657 6.8916 6.8916 7.5992 7.5992 8.2616 8.2616 8.4319 8.4319 8.5199 8.5199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.6621-1.5793 ( 3703 PWs) bands (ev): -21.4999 -21.4999 -21.4748 -21.4748 -8.1795 -8.1795 -8.1280 -8.1280 -6.2737 -6.2737 -6.1916 -6.1916 -6.0638 -6.0638 -6.0019 -6.0019 -1.7843 -1.7843 -1.7642 -1.7642 -1.1033 -1.1033 -1.0907 -1.0907 -1.0631 -1.0631 3.6300 3.6300 6.3219 6.3219 6.7931 6.7931 7.3514 7.3514 8.0596 8.0596 8.2857 8.2857 8.8979 8.8979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.6621-1.2409 ( 3699 PWs) bands (ev): -21.4997 -21.4997 -21.4750 -21.4750 -8.1771 -8.1771 -8.1259 -8.1259 -6.2565 -6.2565 -6.1698 -6.1698 -6.0879 -6.0879 -6.0230 -6.0230 -1.7822 -1.7822 -1.7634 -1.7634 -1.1023 -1.1023 -1.0831 -1.0831 -1.0690 -1.0690 3.5917 3.5917 6.2589 6.2589 7.0139 7.0139 7.3091 7.3091 8.0151 8.0151 8.2478 8.2478 8.8081 8.8082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9666 0.9666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6621-0.9025 ( 3695 PWs) bands (ev): -21.5006 -21.5006 -21.4737 -21.4737 -8.1872 -8.1872 -8.1328 -8.1328 -6.3114 -6.3114 -6.2281 -6.2281 -6.0188 -6.0188 -5.9552 -5.9552 -1.7910 -1.7910 -1.7654 -1.7654 -1.1071 -1.1071 -1.1026 -1.1026 -1.0542 -1.0542 3.7566 3.7566 6.0919 6.0919 6.7365 6.7365 7.5101 7.5101 8.2168 8.2168 8.3945 8.3945 8.6116 8.6116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.6621-0.5640 ( 3704 PWs) bands (ev): -21.5026 -21.5026 -21.4716 -21.4716 -8.1978 -8.1978 -8.1274 -8.1274 -6.3355 -6.3355 -6.2294 -6.2294 -6.0133 -6.0133 -5.9270 -5.9270 -1.7934 -1.7934 -1.7654 -1.7654 -1.1097 -1.1097 -1.1041 -1.1041 -1.0515 -1.0515 3.8390 3.8390 5.6673 5.6673 7.2116 7.2116 7.6621 7.6621 7.9100 7.9100 8.4975 8.4975 8.6658 8.6658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4193 0.0000 ( 3681 PWs) bands (ev): -21.5191 -21.5191 -21.4794 -21.4794 -8.1816 -8.1816 -8.0508 -8.0508 -6.2910 -6.2910 -6.0483 -6.0483 -6.0289 -6.0289 -5.9394 -5.9394 -1.7882 -1.7882 -1.7706 -1.7706 -1.1022 -1.1022 -1.0934 -1.0934 -1.0794 -1.0794 3.0600 3.0600 6.4449 6.4449 6.5171 6.5171 7.6261 7.6261 8.1007 8.1007 8.4605 8.4605 9.0854 9.0855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.4193 0.3384 ( 3704 PWs) bands (ev): -21.5145 -21.5145 -21.4769 -21.4769 -8.1876 -8.1876 -8.0742 -8.0742 -6.3134 -6.3134 -6.1247 -6.1247 -6.0138 -6.0138 -5.9127 -5.9127 -1.7896 -1.7896 -1.7707 -1.7707 -1.1089 -1.1089 -1.0932 -1.0932 -1.0720 -1.0720 3.3041 3.3041 5.9918 5.9918 6.7989 6.7989 7.8569 7.8569 7.9547 7.9547 8.5034 8.5034 8.9135 8.9135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.4193 0.6768 ( 3704 PWs) bands (ev): -21.5036 -21.5036 -21.4708 -21.4708 -8.2005 -8.2005 -8.1207 -8.1207 -6.3329 -6.3329 -6.2142 -6.2142 -6.0322 -6.0322 -5.9304 -5.9304 -1.7907 -1.7907 -1.7651 -1.7651 -1.1069 -1.1069 -1.1020 -1.1020 -1.0540 -1.0540 3.7759 3.7759 5.7242 5.7242 7.4264 7.4264 7.6104 7.6104 7.6487 7.6487 8.5426 8.5427 8.6706 8.6706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4193 1.0153 ( 3708 PWs) bands (ev): -21.4929 -21.4929 -21.4648 -21.4648 -8.2100 -8.2100 -8.1527 -8.1527 -6.3133 -6.3133 -6.2481 -6.2481 -6.1103 -6.1103 -5.9967 -5.9967 -1.7788 -1.7788 -1.7586 -1.7586 -1.1068 -1.1068 -1.0853 -1.0853 -1.0451 -1.0451 3.9458 3.9458 6.2130 6.2130 6.9094 6.9094 7.0113 7.0113 7.8042 7.8042 8.4051 8.4051 8.8050 8.8050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9723 0.9723 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4193-1.3537 ( 3702 PWs) bands (ev): -21.4886 -21.4886 -21.4623 -21.4623 -8.2126 -8.2126 -8.1617 -8.1617 -6.2842 -6.2842 -6.2308 -6.2308 -6.1845 -6.1845 -6.0390 -6.0390 -1.7706 -1.7706 -1.7545 -1.7545 -1.1070 -1.1070 -1.0670 -1.0670 -1.0478 -1.0478 3.9435 3.9435 6.5634 6.5634 6.6333 6.6333 6.6801 6.6801 7.8237 7.8237 8.5084 8.5084 8.9914 8.9914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.3531 0.4512 ( 3697 PWs) bands (ev): -21.5099 -21.5099 -21.4764 -21.4764 -8.1859 -8.1859 -8.0944 -8.0944 -6.3130 -6.3130 -6.1662 -6.1662 -6.0066 -6.0066 -5.9222 -5.9222 -1.7911 -1.7911 -1.7696 -1.7696 -1.1099 -1.1099 -1.0970 -1.0970 -1.0659 -1.0659 3.4716 3.4716 5.8759 5.8759 6.9458 6.9458 7.7319 7.7319 8.0306 8.0306 8.4464 8.4464 8.9082 8.9082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3531 0.7897 ( 3706 PWs) bands (ev): -21.4993 -21.4993 -21.4689 -21.4689 -8.2028 -8.2028 -8.1356 -8.1356 -6.3277 -6.3277 -6.2356 -6.2356 -6.0492 -6.0492 -5.9541 -5.9541 -1.7880 -1.7880 -1.7629 -1.7629 -1.1059 -1.1059 -1.0998 -1.0998 -1.0495 -1.0495 3.8722 3.8722 5.8687 5.8687 7.1307 7.1307 7.4754 7.4754 7.8837 7.8837 8.3810 8.3810 8.6124 8.6124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0054 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3531 1.1281 ( 3707 PWs) bands (ev): -21.4912 -21.4912 -21.4628 -21.4628 -8.2144 -8.2144 -8.1553 -8.1553 -6.3024 -6.3024 -6.2479 -6.2479 -6.1430 -6.1430 -6.0119 -6.0119 -1.7746 -1.7746 -1.7567 -1.7567 -1.1072 -1.1072 -1.0768 -1.0768 -1.0454 -1.0454 3.9411 3.9411 6.3663 6.3663 6.7942 6.7942 6.9161 6.9161 7.7336 7.7336 8.4230 8.4230 8.9520 8.9520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.3531 1.4665 ( 3717 PWs) bands (ev): -21.4899 -21.4899 -21.4618 -21.4618 -8.2161 -8.2161 -8.1573 -8.1573 -6.2904 -6.2904 -6.2429 -6.2429 -6.1712 -6.1712 -6.0245 -6.0245 -1.7718 -1.7718 -1.7553 -1.7553 -1.1073 -1.1073 -1.0699 -1.0699 -1.0469 -1.0469 3.9324 3.9324 6.4965 6.4965 6.7268 6.7268 6.8097 6.8097 7.7075 7.7075 8.4439 8.4439 9.0523 9.0523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.3531-0.9025 ( 3706 PWs) bands (ev): -21.4960 -21.4960 -21.4665 -21.4665 -8.2076 -8.2076 -8.1449 -8.1449 -6.3233 -6.3233 -6.2456 -6.2456 -6.0777 -6.0777 -5.9737 -5.9737 -1.7838 -1.7838 -1.7606 -1.7606 -1.1065 -1.1065 -1.0933 -1.0933 -1.0465 -1.0465 3.9270 3.9270 6.0098 6.0098 7.0114 7.0114 7.2959 7.2959 7.8544 7.8544 8.3268 8.3268 8.7023 8.7024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9721 0.9721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3531-0.5640 ( 3705 PWs) bands (ev): -21.5065 -21.5065 -21.4741 -21.4741 -8.1916 -8.1916 -8.1094 -8.1094 -6.3222 -6.3222 -6.1952 -6.1952 -6.0129 -6.0129 -5.9264 -5.9264 -1.7917 -1.7917 -1.7676 -1.7676 -1.1092 -1.1092 -1.1002 -1.1002 -1.0596 -1.0596 3.6300 3.6300 5.8065 5.8065 7.0840 7.0840 7.6703 7.6703 7.9675 7.9675 8.4874 8.4874 8.7757 8.7757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1432 0.1432 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3531-0.2256 ( 3692 PWs) bands (ev): -21.5152 -21.5152 -21.4800 -21.4800 -8.1767 -8.1767 -8.0684 -8.0684 -6.2888 -6.2888 -6.1010 -6.1010 -6.0104 -6.0104 -5.9366 -5.9366 -1.7887 -1.7887 -1.7712 -1.7712 -1.1069 -1.1069 -1.0913 -1.0913 -1.0772 -1.0772 3.1995 3.1995 6.0247 6.0247 6.8510 6.8510 7.7646 7.7646 8.0757 8.0757 8.3525 8.3525 8.8941 8.8942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.3531 0.1128 ( 3695 PWs) bands (ev): -21.5167 -21.5167 -21.4810 -21.4810 -8.1741 -8.1741 -8.0607 -8.0607 -6.2791 -6.2791 -6.0745 -6.0745 -6.0132 -6.0132 -5.9510 -5.9510 -1.7883 -1.7883 -1.7709 -1.7709 -1.1040 -1.1040 -1.0921 -1.0921 -1.0793 -1.0793 3.1210 3.1210 6.0342 6.0342 6.9593 6.9593 7.6800 7.6800 8.0850 8.0850 8.2879 8.2879 8.9518 8.9518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1103 0.6768 ( 3706 PWs) bands (ev): -21.5024 -21.5024 -21.4722 -21.4722 -8.1918 -8.1918 -8.1168 -8.1168 -6.2918 -6.2918 -6.1865 -6.1865 -6.0698 -6.0698 -5.9794 -5.9794 -1.7843 -1.7843 -1.7643 -1.7643 -1.1033 -1.1033 -1.0907 -1.0907 -1.0631 -1.0631 3.6135 3.6135 6.2092 6.2092 7.0021 7.0021 7.4438 7.4438 7.8507 7.8507 8.3708 8.3708 8.7610 8.7610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9857 0.9857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1103 1.0153 ( 3711 PWs) bands (ev): -21.4875 -21.4875 -21.4581 -21.4581 -8.2280 -8.2280 -8.1663 -8.1663 -6.3095 -6.3095 -6.2690 -6.2690 -6.1811 -6.1811 -6.0150 -6.0150 -1.7691 -1.7691 -1.7538 -1.7538 -1.1087 -1.1087 -1.0700 -1.0700 -1.0374 -1.0374 4.0365 4.0365 6.3537 6.3537 6.7025 6.7025 6.8006 6.8006 7.7010 7.7010 8.3900 8.3900 9.0996 9.0996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.1103 1.3537 ( 3722 PWs) bands (ev): -21.4815 -21.4815 -21.4521 -21.4521 -8.2439 -8.2439 -8.1838 -8.1838 -6.3178 -6.3178 -6.2775 -6.2775 -6.2497 -6.2497 -6.0267 -6.0267 -1.7609 -1.7609 -1.7481 -1.7481 -1.1104 -1.1104 -1.0592 -1.0592 -1.0251 -1.0251 4.1351 4.1351 6.3844 6.3844 6.4759 6.4759 6.5179 6.5179 7.9423 7.9423 8.4090 8.4090 9.0837 9.0837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.1103-0.3384 ( 3684 PWs) bands (ev): -21.5179 -21.5179 -21.4860 -21.4860 -8.1585 -8.1585 -8.0582 -8.0582 -6.2639 -6.2639 -6.0719 -6.0719 -5.9811 -5.9811 -5.9421 -5.9421 -1.7904 -1.7904 -1.7731 -1.7731 -1.1115 -1.1115 -1.0873 -1.0873 -1.0821 -1.0821 3.0527 3.0527 5.7452 5.7452 7.0394 7.0394 7.7266 7.7266 8.2000 8.2000 8.2292 8.2292 8.8975 8.8976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8158 0.8158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1103-0.0000 ( 3686 PWs) bands (ev): -21.5244 -21.5244 -21.4917 -21.4917 -8.1456 -8.1456 -8.0316 -8.0316 -6.2491 -6.2491 -5.9968 -5.9968 -5.9628 -5.9628 -5.9318 -5.9318 -1.7949 -1.7949 -1.7718 -1.7718 -1.1182 -1.1182 -1.0903 -1.0903 -1.0762 -1.0762 2.7986 2.7986 5.4531 5.4531 7.2778 7.2778 7.6188 7.6188 8.1543 8.1543 8.2034 8.2034 8.8046 8.8046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1325 0.9025 ( 3721 PWs) bands (ev): -21.4895 -21.4895 -21.4615 -21.4615 -8.2167 -8.2167 -8.1579 -8.1579 -6.2851 -6.2851 -6.2389 -6.2389 -6.1842 -6.1842 -6.0291 -6.0291 -1.7706 -1.7706 -1.7549 -1.7549 -1.1072 -1.1072 -1.0670 -1.0670 -1.0480 -1.0480 3.9284 3.9284 6.5475 6.5475 6.6959 6.6959 6.7773 6.7773 7.7019 7.7019 8.4475 8.4475 9.0879 9.0879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.1325 1.2409 ( 3701 PWs) bands (ev): -21.4791 -21.4791 -21.4498 -21.4498 -8.2504 -8.2504 -8.1916 -8.1916 -6.3284 -6.3284 -6.2865 -6.2865 -6.2638 -6.2638 -6.0287 -6.0287 -1.7582 -1.7582 -1.7456 -1.7456 -1.1110 -1.1110 -1.0568 -1.0568 -1.0185 -1.0185 4.1868 4.1868 6.3058 6.3058 6.3611 6.3611 6.4784 6.4784 8.1028 8.1028 8.5808 8.5808 8.6208 8.6208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.1325 1.5793 ( 3717 PWs) bands (ev): -21.4813 -21.4813 -21.4523 -21.4523 -8.2430 -8.2430 -8.1846 -8.1846 -6.3172 -6.3172 -6.2783 -6.2783 -6.2472 -6.2472 -6.0294 -6.0294 -1.7607 -1.7607 -1.7481 -1.7481 -1.1102 -1.1102 -1.0592 -1.0592 -1.0251 -1.0251 4.1438 4.1438 6.3726 6.3726 6.4233 6.4233 6.5290 6.5290 7.9243 7.9243 8.5714 8.5714 8.8287 8.8287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.1325 1.9177 ( 3713 PWs) bands (ev): -21.4950 -21.4950 -21.4674 -21.4674 -8.2002 -8.2002 -8.1394 -8.1394 -6.2707 -6.2707 -6.2047 -6.2047 -6.1418 -6.1418 -6.0261 -6.0261 -1.7764 -1.7764 -1.7589 -1.7589 -1.1049 -1.1049 -1.0712 -1.0712 -1.0622 -1.0622 3.7589 3.7589 6.4650 6.4650 6.9060 6.9060 7.0420 7.0420 7.7389 7.7389 8.3477 8.3477 8.9979 8.9979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7856 0.7856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1325-0.4512 ( 3703 PWs) bands (ev): -21.5127 -21.5127 -21.4860 -21.4860 -8.1520 -8.1520 -8.0770 -8.0770 -6.2369 -6.2369 -6.0767 -6.0767 -6.0177 -6.0177 -5.9879 -5.9879 -1.7882 -1.7882 -1.7710 -1.7710 -1.1021 -1.1021 -1.0939 -1.0939 -1.0799 -1.0799 3.1654 3.1654 5.7348 5.7348 7.5294 7.5294 7.5970 7.5970 8.0311 8.0311 8.1107 8.1107 8.8864 8.8864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1325-0.1128 ( 3693 PWs) bands (ev): -21.5238 -21.5238 -21.4972 -21.4972 -8.1251 -8.1251 -8.0361 -8.0361 -6.2188 -6.2188 -5.9999 -5.9999 -5.9720 -5.9720 -5.9058 -5.9058 -1.7975 -1.7975 -1.7710 -1.7710 -1.1222 -1.1222 -1.0907 -1.0907 -1.0732 -1.0732 2.7689 2.7689 5.1597 5.1597 7.4378 7.4378 7.5343 7.5343 8.2389 8.2389 8.2648 8.2649 8.7387 8.7392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1325 0.2256 ( 3691 PWs) bands (ev): -21.5214 -21.5214 -21.4948 -21.4948 -8.1307 -8.1307 -8.0450 -8.0450 -6.2227 -6.2227 -6.0128 -6.0128 -5.9855 -5.9855 -5.9250 -5.9250 -1.7949 -1.7949 -1.7720 -1.7720 -1.1182 -1.1182 -1.0905 -1.0905 -1.0763 -1.0763 2.8558 2.8558 5.2873 5.2873 7.4527 7.4527 7.5728 7.5728 8.2033 8.2033 8.2690 8.2691 8.6778 8.6778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1325 0.5640 ( 3713 PWs) bands (ev): -21.5070 -21.5070 -21.4801 -21.4801 -8.1667 -8.1667 -8.0975 -8.0975 -6.2467 -6.2467 -6.1198 -6.1198 -6.0510 -6.0510 -6.0096 -6.0096 -1.7851 -1.7851 -1.7677 -1.7677 -1.0981 -1.0981 -1.0901 -1.0901 -1.0781 -1.0781 3.3615 3.3615 6.0054 6.0054 7.3793 7.3793 7.6075 7.6075 7.8470 7.8470 8.1367 8.1367 8.8398 8.8399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-1.0814-0.2256 ( 3715 PWs) bands (ev): -21.4842 -21.4842 -21.4548 -21.4548 -8.2366 -8.2366 -8.1760 -8.1760 -6.3118 -6.3118 -6.2815 -6.2815 -6.2128 -6.2128 -6.0215 -6.0215 -1.7645 -1.7645 -1.7511 -1.7511 -1.1096 -1.1096 -1.0643 -1.0643 -1.0308 -1.0308 4.0969 4.0969 6.4023 6.4023 6.5505 6.5505 6.6466 6.6466 7.8657 7.8657 8.2343 8.2343 8.9638 8.9638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-1.0814 0.1128 ( 3714 PWs) bands (ev): -21.4825 -21.4825 -21.4525 -21.4525 -8.2432 -8.2432 -8.1808 -8.1808 -6.3130 -6.3130 -6.2876 -6.2876 -6.2374 -6.2374 -6.0221 -6.0221 -1.7619 -1.7619 -1.7491 -1.7491 -1.1104 -1.1104 -1.0605 -1.0605 -1.0267 -1.0267 4.1151 4.1151 6.4293 6.4293 6.5069 6.5069 6.6056 6.6056 7.8777 7.8777 8.1122 8.1122 9.0010 9.0010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-1.0814 0.4512 ( 3710 PWs) bands (ev): -21.4908 -21.4908 -21.4633 -21.4633 -8.2123 -8.2123 -8.1572 -8.1572 -6.3006 -6.3006 -6.2465 -6.2465 -6.1422 -6.1422 -6.0165 -6.0165 -1.7743 -1.7743 -1.7568 -1.7568 -1.1069 -1.1069 -1.0770 -1.0770 -1.0454 -1.0454 3.9462 3.9462 6.3943 6.3943 6.7456 6.7456 6.8738 6.8738 7.7907 7.7907 8.4244 8.4244 8.9171 8.9171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-1.0814 0.7897 ( 3699 PWs) bands (ev): -21.5046 -21.5046 -21.4807 -21.4807 -8.1628 -8.1628 -8.1114 -8.1114 -6.2565 -6.2565 -6.1602 -6.1602 -6.0303 -6.0303 -5.9895 -5.9895 -1.7871 -1.7871 -1.7684 -1.7684 -1.1030 -1.1030 -1.0943 -1.0943 -1.0712 -1.0712 3.4478 3.4478 6.0656 6.0656 6.9713 6.9713 7.5581 7.5581 8.1327 8.1327 8.2716 8.2716 8.8950 8.8950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0814-1.5793 ( 3691 PWs) bands (ev): -21.5161 -21.5161 -21.4945 -21.4945 -8.1241 -8.1241 -8.0689 -8.0689 -6.2091 -6.2091 -6.0680 -6.0680 -5.9914 -5.9914 -5.9349 -5.9349 -1.7925 -1.7925 -1.7734 -1.7734 -1.1152 -1.1152 -1.0882 -1.0882 -1.0808 -1.0808 3.0013 3.0013 5.3462 5.3462 7.3876 7.3876 7.6152 7.6152 8.2312 8.2312 8.4071 8.4071 8.6119 8.6120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-1.0814-1.2409 ( 3693 PWs) bands (ev): -21.5180 -21.5180 -21.4968 -21.4968 -8.1179 -8.1179 -8.0615 -8.0615 -6.2002 -6.2002 -6.0457 -6.0457 -5.9933 -5.9933 -5.9243 -5.9243 -1.7943 -1.7943 -1.7725 -1.7725 -1.1174 -1.1174 -1.0901 -1.0901 -1.0775 -1.0775 2.9259 2.9259 5.2210 5.2210 7.4660 7.4660 7.5778 7.5778 8.2819 8.2819 8.3916 8.3916 8.5806 8.5806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-1.0814-0.9025 ( 3697 PWs) bands (ev): -21.5092 -21.5092 -21.4862 -21.4862 -8.1474 -8.1474 -8.0951 -8.0951 -6.2389 -6.2389 -6.1279 -6.1279 -6.0069 -6.0069 -5.9721 -5.9721 -1.7889 -1.7889 -1.7718 -1.7718 -1.1071 -1.1071 -1.0918 -1.0918 -1.0778 -1.0778 3.2730 3.2730 5.7916 5.7916 7.1427 7.1427 7.6434 7.6434 8.1880 8.1880 8.2892 8.2892 8.8297 8.8299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0814-0.5640 ( 3709 PWs) bands (ev): -21.4951 -21.4951 -21.4688 -21.4688 -8.1964 -8.1964 -8.1436 -8.1436 -6.2888 -6.2888 -6.2208 -6.2208 -6.1025 -6.1025 -6.0106 -6.0106 -1.7798 -1.7798 -1.7603 -1.7603 -1.1051 -1.1051 -1.0842 -1.0842 -1.0543 -1.0543 3.8024 3.8024 6.4536 6.4536 6.7020 6.7020 7.0987 7.0987 7.9166 7.9166 8.3521 8.3521 8.9174 8.9174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0537 0.0537 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8386-0.0000 ( 3713 PWs) bands (ev): -21.4918 -21.4918 -21.4591 -21.4591 -8.2268 -8.2268 -8.1490 -8.1490 -6.2972 -6.2972 -6.2392 -6.2392 -6.1953 -6.1953 -6.0014 -6.0014 -1.7716 -1.7716 -1.7552 -1.7552 -1.1084 -1.1084 -1.0667 -1.0667 -1.0484 -1.0484 3.8833 3.8833 6.8054 6.8054 6.8443 6.8443 6.9343 6.9343 7.2465 7.2465 8.2140 8.2140 9.1957 9.1957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8386 0.3384 ( 3708 PWs) bands (ev): -21.4943 -21.4943 -21.4635 -21.4635 -8.2159 -8.2159 -8.1474 -8.1474 -6.3215 -6.3215 -6.2451 -6.2451 -6.1166 -6.1166 -5.9831 -5.9831 -1.7791 -1.7791 -1.7586 -1.7586 -1.1072 -1.1072 -1.0851 -1.0851 -1.0452 -1.0452 3.9399 3.9399 6.1065 6.1065 7.0718 7.0718 7.1488 7.1488 7.7560 7.7560 8.2171 8.2171 8.7978 8.7978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2919 0.2919 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8386 0.6768 ( 3695 PWs) bands (ev): -21.5004 -21.5004 -21.4740 -21.4740 -8.1860 -8.1860 -8.1339 -8.1339 -6.3098 -6.3098 -6.2287 -6.2287 -6.0186 -6.0186 -5.9566 -5.9566 -1.7910 -1.7910 -1.7655 -1.7655 -1.1070 -1.1070 -1.1027 -1.1027 -1.0542 -1.0542 3.7552 3.7552 6.1396 6.1396 6.6816 6.6816 7.5025 7.5025 8.2306 8.2306 8.3688 8.3688 8.6573 8.6573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.8386 1.0153 ( 3689 PWs) bands (ev): -21.5069 -21.5069 -21.4846 -21.4846 -8.1512 -8.1512 -8.1072 -8.1072 -6.2529 -6.2529 -6.1630 -6.1630 -5.9953 -5.9953 -5.9643 -5.9643 -1.7902 -1.7902 -1.7716 -1.7716 -1.1095 -1.1095 -1.0944 -1.0944 -1.0727 -1.0727 3.3720 3.3720 5.9467 5.9467 6.8667 6.8667 7.6363 7.6363 8.2443 8.2443 8.3233 8.3233 8.8159 8.8159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.8386-1.3537 ( 3710 PWs) bands (ev): -21.5097 -21.5097 -21.4890 -21.4890 -8.1352 -8.1352 -8.0927 -8.0927 -6.2107 -6.2107 -6.0680 -6.0680 -6.0603 -6.0603 -5.9842 -5.9842 -1.7884 -1.7884 -1.7709 -1.7709 -1.1020 -1.1020 -1.0945 -1.0945 -1.0797 -1.0797 3.2030 3.2030 5.6292 5.6292 7.5365 7.5365 7.6396 7.6396 8.0971 8.0971 8.3440 8.3440 8.5921 8.5921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5959 0.2256 ( 3698 PWs) bands (ev): -21.5046 -21.5046 -21.4700 -21.4700 -8.2012 -8.2012 -8.1084 -8.1084 -6.3084 -6.3084 -6.1772 -6.1772 -6.0806 -6.0806 -5.9577 -5.9577 -1.7845 -1.7845 -1.7641 -1.7641 -1.1036 -1.1036 -1.0903 -1.0903 -1.0629 -1.0629 3.5968 3.5968 6.1570 6.1570 7.1149 7.1149 7.5003 7.5003 7.8894 7.8894 8.2192 8.2192 8.7830 8.7830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0171 0.0171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5959 0.5640 ( 3704 PWs) bands (ev): -21.5026 -21.5026 -21.4716 -21.4716 -8.1978 -8.1978 -8.1274 -8.1274 -6.3355 -6.3355 -6.2294 -6.2294 -6.0133 -6.0133 -5.9270 -5.9270 -1.7934 -1.7934 -1.7654 -1.7654 -1.1097 -1.1097 -1.1041 -1.1041 -1.0515 -1.0515 3.8390 3.8390 5.6673 5.6673 7.2116 7.2116 7.6621 7.6621 7.9100 7.9100 8.4975 8.4975 8.6658 8.6658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5959 0.9025 ( 3695 PWs) bands (ev): -21.5006 -21.5006 -21.4737 -21.4737 -8.1872 -8.1872 -8.1328 -8.1328 -6.3114 -6.3114 -6.2281 -6.2281 -6.0188 -6.0188 -5.9552 -5.9552 -1.7910 -1.7910 -1.7654 -1.7654 -1.1071 -1.1071 -1.1026 -1.1026 -1.0542 -1.0542 3.7566 3.7566 6.0919 6.0919 6.7365 6.7365 7.5101 7.5101 8.2168 8.2168 8.3945 8.3945 8.6116 8.6116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.5959 1.2409 ( 3699 PWs) bands (ev): -21.4997 -21.4997 -21.4750 -21.4750 -8.1771 -8.1771 -8.1259 -8.1259 -6.2565 -6.2565 -6.1698 -6.1698 -6.0879 -6.0879 -6.0230 -6.0230 -1.7822 -1.7822 -1.7634 -1.7634 -1.1023 -1.1023 -1.0831 -1.0831 -1.0690 -1.0690 3.5917 3.5917 6.2589 6.2589 7.0139 7.0139 7.3091 7.3091 8.0151 8.0151 8.2478 8.2478 8.8082 8.8082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9666 0.9666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5959-1.1281 ( 3703 PWs) bands (ev): -21.4999 -21.4999 -21.4748 -21.4748 -8.1795 -8.1795 -8.1280 -8.1280 -6.2737 -6.2737 -6.1916 -6.1916 -6.0638 -6.0638 -6.0019 -6.0019 -1.7843 -1.7843 -1.7642 -1.7642 -1.1033 -1.1033 -1.0907 -1.0907 -1.0631 -1.0631 3.6300 3.6300 6.3219 6.3219 6.7931 6.7931 7.3514 7.3514 8.0596 8.0596 8.2857 8.2857 8.8979 8.8979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.5959-0.7897 ( 3704 PWs) bands (ev): -21.5012 -21.5012 -21.4731 -21.4731 -8.1913 -8.1913 -8.1333 -8.1333 -6.3251 -6.3251 -6.2364 -6.2364 -6.0068 -6.0068 -5.9385 -5.9385 -1.7936 -1.7936 -1.7656 -1.7656 -1.1098 -1.1098 -1.1045 -1.1045 -1.0516 -1.0516 3.8193 3.8193 5.8657 5.8657 6.8916 6.8916 7.5992 7.5992 8.2616 8.2616 8.4319 8.4319 8.5199 8.5199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.5959-0.4512 ( 3711 PWs) bands (ev): -21.5034 -21.5034 -21.4710 -21.4710 -8.1997 -8.1997 -8.1214 -8.1214 -6.3314 -6.3314 -6.2155 -6.2155 -6.0308 -6.0308 -5.9323 -5.9323 -1.7908 -1.7908 -1.7651 -1.7651 -1.1071 -1.1071 -1.1018 -1.1018 -1.0540 -1.0540 3.7745 3.7745 5.7432 5.7432 7.3264 7.3264 7.6122 7.6122 7.7423 7.7423 8.5409 8.5410 8.6408 8.6409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5959-0.1128 ( 3702 PWs) bands (ev): -21.5049 -21.5049 -21.4697 -21.4697 -8.2014 -8.2014 -8.1041 -8.1041 -6.2958 -6.2958 -6.1605 -6.1605 -6.1023 -6.1023 -5.9704 -5.9704 -1.7825 -1.7825 -1.7636 -1.7636 -1.1028 -1.1028 -1.0831 -1.0831 -1.0689 -1.0689 3.5362 3.5362 6.3954 6.3954 7.0355 7.0355 7.3735 7.3735 7.8543 7.8543 8.2277 8.2277 8.9358 8.9358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8554 0.8554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5296-0.6768 ( 3716 PWs) bands (ev): -21.5019 -21.5019 -21.4723 -21.4723 -8.1949 -8.1949 -8.1316 -8.1316 -6.3327 -6.3327 -6.2380 -6.2380 -6.0026 -6.0026 -5.9306 -5.9306 -1.7944 -1.7944 -1.7656 -1.7656 -1.1109 -1.1109 -1.1048 -1.1048 -1.0507 -1.0507 3.8540 3.8540 5.7115 5.7115 7.0344 7.0344 7.6670 7.6671 8.3049 8.3049 8.3274 8.3274 8.5357 8.5357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8655 0.8655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5296-0.3384 ( 3700 PWs) bands (ev): -21.5022 -21.5022 -21.4722 -21.4722 -8.1929 -8.1929 -8.1217 -8.1217 -6.3081 -6.3081 -6.2057 -6.2057 -6.0452 -6.0452 -5.9605 -5.9605 -1.7875 -1.7875 -1.7648 -1.7648 -1.1049 -1.1049 -1.0973 -1.0973 -1.0580 -1.0580 3.6861 3.6861 6.0531 6.0531 6.9918 6.9918 7.4756 7.4756 7.9756 7.9756 8.4528 8.4528 8.6216 8.6216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9932 0.9932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5296 0.0000 ( 3700 PWs) bands (ev): -21.5026 -21.5026 -21.4721 -21.4721 -8.1907 -8.1907 -8.1120 -8.1120 -6.2702 -6.2702 -6.1642 -6.1642 -6.0978 -6.0978 -6.0032 -6.0032 -1.7817 -1.7817 -1.7632 -1.7632 -1.1022 -1.1022 -1.0768 -1.0768 -1.0747 -1.0747 3.5462 3.5462 6.3207 6.3207 7.1769 7.1769 7.4371 7.4371 7.6050 7.6050 8.2535 8.2535 8.9468 8.9468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7724-0.4512 ( 3706 PWs) bands (ev): -21.4960 -21.4960 -21.4665 -21.4665 -8.2076 -8.2076 -8.1449 -8.1449 -6.3233 -6.3233 -6.2456 -6.2456 -6.0777 -6.0777 -5.9737 -5.9737 -1.7838 -1.7838 -1.7606 -1.7606 -1.1065 -1.1065 -1.0933 -1.0933 -1.0465 -1.0465 3.9270 3.9270 6.0098 6.0098 7.0114 7.0114 7.2958 7.2958 7.8544 7.8544 8.3268 8.3268 8.7023 8.7024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9721 0.9721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7724-0.1128 ( 3709 PWs) bands (ev): -21.4914 -21.4914 -21.4603 -21.4603 -8.2226 -8.2226 -8.1515 -8.1515 -6.2978 -6.2978 -6.2441 -6.2441 -6.1773 -6.1773 -6.0073 -6.0073 -1.7722 -1.7722 -1.7555 -1.7555 -1.1079 -1.1079 -1.0698 -1.0698 -1.0472 -1.0472 3.9070 3.9070 6.5370 6.5370 6.8515 6.8515 6.9136 6.9136 7.5303 7.5303 8.2744 8.2744 9.1526 9.1526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.7724 0.2256 ( 3713 PWs) bands (ev): -21.4924 -21.4924 -21.4617 -21.4617 -8.2195 -8.2195 -8.1507 -8.1507 -6.3092 -6.3092 -6.2466 -6.2466 -6.1484 -6.1484 -5.9990 -5.9990 -1.7749 -1.7749 -1.7568 -1.7568 -1.1076 -1.1076 -1.0767 -1.0767 -1.0455 -1.0455 3.9271 3.9271 6.3270 6.3270 6.9159 6.9159 7.0005 7.0005 7.6885 7.6885 8.2429 8.2429 9.0006 9.0007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9873 0.9873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7724 0.5640 ( 3706 PWs) bands (ev): -21.4985 -21.4985 -21.4697 -21.4697 -8.1993 -8.1993 -8.1387 -8.1387 -6.3222 -6.3222 -6.2388 -6.2388 -6.0456 -6.0456 -5.9610 -5.9610 -1.7880 -1.7880 -1.7629 -1.7629 -1.1058 -1.1058 -1.1001 -1.1001 -1.0496 -1.0496 3.8665 3.8665 5.9660 5.9660 6.9705 6.9705 7.4142 7.4142 8.0349 8.0349 8.3587 8.3587 8.5943 8.5943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7724-1.8049 ( 3690 PWs) bands (ev): -21.5068 -21.5068 -21.4796 -21.4796 -8.1717 -8.1717 -8.1072 -8.1072 -6.2892 -6.2892 -6.1816 -6.1816 -5.9957 -5.9957 -5.9457 -5.9457 -1.7914 -1.7914 -1.7700 -1.7700 -1.1102 -1.1102 -1.0976 -1.0976 -1.0662 -1.0662 3.4842 3.4842 6.0283 6.0283 6.7528 6.7528 7.6580 7.6580 8.2375 8.2375 8.3458 8.3458 8.8151 8.8151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.7724-1.4665 ( 3704 PWs) bands (ev): -21.5123 -21.5123 -21.4855 -21.4855 -8.1534 -8.1534 -8.0793 -8.0793 -6.2419 -6.2419 -6.0908 -6.0908 -6.0121 -6.0121 -5.9806 -5.9806 -1.7884 -1.7884 -1.7711 -1.7711 -1.1040 -1.1040 -1.0925 -1.0925 -1.0795 -1.0795 3.1877 3.1877 5.7627 5.7627 7.3410 7.3410 7.6695 7.6695 8.0933 8.0933 8.1477 8.1477 8.8665 8.8665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7724-1.1281 ( 3701 PWs) bands (ev): -21.5111 -21.5111 -21.4843 -21.4843 -8.1574 -8.1574 -8.0858 -8.0858 -6.2549 -6.2549 -6.1199 -6.1199 -6.0030 -6.0030 -5.9656 -5.9656 -1.7889 -1.7889 -1.7716 -1.7716 -1.1071 -1.1071 -1.0917 -1.0917 -1.0776 -1.0776 3.2530 3.2530 5.8400 5.8400 7.0949 7.0949 7.6768 7.6768 8.1910 8.1910 8.2239 8.2239 8.8507 8.8507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0701 0.0701 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7724-0.7897 ( 3696 PWs) bands (ev): -21.5041 -21.5041 -21.4765 -21.4765 -8.1808 -8.1808 -8.1192 -8.1192 -6.3043 -6.3043 -6.2068 -6.2068 -6.0032 -6.0032 -5.9454 -5.9454 -1.7919 -1.7919 -1.7679 -1.7679 -1.1094 -1.1094 -1.1007 -1.1007 -1.0598 -1.0598 3.6257 3.6257 6.0354 6.0354 6.7586 6.7586 7.6183 7.6183 8.2124 8.2124 8.4052 8.4052 8.7033 8.7033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 1.0152-0.2256 ( 3715 PWs) bands (ev): -21.4842 -21.4842 -21.4548 -21.4548 -8.2366 -8.2366 -8.1760 -8.1760 -6.3118 -6.3118 -6.2815 -6.2815 -6.2128 -6.2128 -6.0215 -6.0215 -1.7645 -1.7645 -1.7511 -1.7511 -1.1096 -1.1096 -1.0643 -1.0643 -1.0308 -1.0308 4.0969 4.0969 6.4023 6.4023 6.5505 6.5505 6.6466 6.6466 7.8657 7.8657 8.2343 8.2343 8.9638 8.9638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 1.0152 0.1128 ( 3714 PWs) bands (ev): -21.4825 -21.4825 -21.4525 -21.4525 -8.2432 -8.2432 -8.1808 -8.1808 -6.3130 -6.3130 -6.2876 -6.2876 -6.2374 -6.2374 -6.0221 -6.0221 -1.7619 -1.7619 -1.7491 -1.7491 -1.1104 -1.1104 -1.0605 -1.0605 -1.0267 -1.0267 4.1151 4.1151 6.4293 6.4293 6.5069 6.5069 6.6056 6.6056 7.8777 7.8777 8.1122 8.1122 9.0010 9.0010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 1.0152 0.4512 ( 3710 PWs) bands (ev): -21.4908 -21.4908 -21.4633 -21.4633 -8.2123 -8.2123 -8.1572 -8.1572 -6.3006 -6.3006 -6.2465 -6.2465 -6.1422 -6.1422 -6.0165 -6.0165 -1.7743 -1.7743 -1.7568 -1.7568 -1.1069 -1.1069 -1.0770 -1.0770 -1.0454 -1.0454 3.9462 3.9462 6.3943 6.3943 6.7456 6.7456 6.8738 6.8738 7.7907 7.7907 8.4244 8.4244 8.9171 8.9171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 1.0152 0.7897 ( 3699 PWs) bands (ev): -21.5046 -21.5046 -21.4807 -21.4807 -8.1628 -8.1628 -8.1114 -8.1114 -6.2565 -6.2565 -6.1602 -6.1602 -6.0303 -6.0303 -5.9895 -5.9895 -1.7871 -1.7871 -1.7684 -1.7684 -1.1030 -1.1030 -1.0943 -1.0943 -1.0712 -1.0712 3.4478 3.4478 6.0656 6.0656 6.9713 6.9713 7.5581 7.5581 8.1327 8.1327 8.2716 8.2716 8.8950 8.8950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0152-1.5793 ( 3691 PWs) bands (ev): -21.5161 -21.5161 -21.4945 -21.4945 -8.1241 -8.1241 -8.0689 -8.0689 -6.2091 -6.2091 -6.0680 -6.0680 -5.9914 -5.9914 -5.9349 -5.9349 -1.7925 -1.7925 -1.7734 -1.7734 -1.1152 -1.1152 -1.0882 -1.0882 -1.0808 -1.0808 3.0013 3.0013 5.3462 5.3462 7.3876 7.3876 7.6152 7.6152 8.2311 8.2312 8.4071 8.4072 8.6116 8.6118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0152-1.2409 ( 3693 PWs) bands (ev): -21.5180 -21.5180 -21.4968 -21.4968 -8.1179 -8.1179 -8.0615 -8.0615 -6.2002 -6.2002 -6.0457 -6.0457 -5.9933 -5.9933 -5.9243 -5.9243 -1.7943 -1.7943 -1.7725 -1.7725 -1.1174 -1.1174 -1.0901 -1.0901 -1.0775 -1.0775 2.9259 2.9259 5.2210 5.2210 7.4660 7.4660 7.5778 7.5778 8.2819 8.2819 8.3916 8.3916 8.5806 8.5806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0152-0.9025 ( 3697 PWs) bands (ev): -21.5092 -21.5092 -21.4862 -21.4862 -8.1474 -8.1474 -8.0951 -8.0951 -6.2389 -6.2389 -6.1279 -6.1279 -6.0069 -6.0069 -5.9721 -5.9721 -1.7889 -1.7889 -1.7718 -1.7718 -1.1071 -1.1071 -1.0918 -1.0918 -1.0778 -1.0778 3.2730 3.2730 5.7916 5.7916 7.1427 7.1427 7.6434 7.6434 8.1880 8.1880 8.2892 8.2892 8.8299 8.8300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0152-0.5640 ( 3709 PWs) bands (ev): -21.4951 -21.4951 -21.4688 -21.4688 -8.1964 -8.1964 -8.1436 -8.1436 -6.2888 -6.2888 -6.2208 -6.2208 -6.1025 -6.1025 -6.0106 -6.0106 -1.7798 -1.7798 -1.7603 -1.7603 -1.1051 -1.1051 -1.0842 -1.0842 -1.0543 -1.0543 3.8024 3.8024 6.4536 6.4536 6.7020 6.7020 7.0987 7.0987 7.9166 7.9166 8.3521 8.3521 8.9174 8.9174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0537 0.0537 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1987-1.3537 ( 3728 PWs) bands (ev): -21.4783 -21.4783 -21.4490 -21.4490 -8.2529 -8.2529 -8.1939 -8.1939 -6.3256 -6.3256 -6.3041 -6.3041 -6.2610 -6.2610 -6.0285 -6.0285 -1.7575 -1.7575 -1.7447 -1.7447 -1.1113 -1.1113 -1.0559 -1.0559 -1.0163 -1.0163 4.1975 4.1975 6.2305 6.2305 6.3557 6.3557 6.5696 6.5696 8.0082 8.0082 8.1864 8.1864 8.8300 8.8300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000-0.1987-1.0153 ( 3698 PWs) bands (ev): -21.4843 -21.4843 -21.4568 -21.4568 -8.2292 -8.2292 -8.1752 -8.1752 -6.3010 -6.3010 -6.2606 -6.2606 -6.2181 -6.2181 -6.0358 -6.0358 -1.7648 -1.7648 -1.7512 -1.7512 -1.1087 -1.1087 -1.0628 -1.0628 -1.0351 -1.0351 4.0725 4.0725 6.4578 6.4578 6.5157 6.5157 6.5613 6.5613 7.8166 7.8166 8.6358 8.6358 8.8454 8.8454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000-0.1987-0.6768 ( 3708 PWs) bands (ev): -21.4991 -21.4991 -21.4757 -21.4757 -8.1734 -8.1734 -8.1278 -8.1278 -6.2463 -6.2463 -6.1539 -6.1539 -6.1043 -6.1043 -6.0359 -6.0359 -1.7812 -1.7812 -1.7632 -1.7632 -1.1017 -1.1017 -1.0766 -1.0766 -1.0750 -1.0750 3.5834 3.5834 6.2231 6.2231 7.1090 7.1090 7.2541 7.2541 8.1188 8.1188 8.2319 8.2319 8.6508 8.6509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0259 0.0259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1987-0.3384 ( 3694 PWs) bands (ev): -21.5141 -21.5141 -21.4945 -21.4945 -8.1196 -8.1196 -8.0778 -8.0778 -6.1962 -6.1962 -6.0533 -6.0533 -6.0293 -6.0293 -5.9485 -5.9485 -1.7915 -1.7915 -1.7725 -1.7725 -1.1114 -1.1114 -1.0915 -1.0915 -1.0794 -1.0794 3.0421 3.0421 5.3554 5.3554 7.5640 7.5640 7.5916 7.5916 8.2565 8.2565 8.3894 8.3894 8.6039 8.6039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1987-2.7074 ( 3708 PWs) bands (ev): -21.5204 -21.5204 -21.5023 -21.5023 -8.0980 -8.0980 -8.0567 -8.0567 -6.1758 -6.1758 -6.0442 -6.0442 -5.9715 -5.9715 -5.8939 -5.8939 -1.7984 -1.7984 -1.7707 -1.7707 -1.1236 -1.1236 -1.0911 -1.0911 -1.0720 -1.0720 2.8104 2.8104 4.9551 4.9551 7.4743 7.4743 7.4809 7.4809 8.2945 8.2945 8.4434 8.4434 8.6884 8.6884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 7.0597 ev ! total energy = -225.99726632 Ry Harris-Foulkes estimate = -225.99726632 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -81.21641964 Ry hartree contribution = 55.67152968 Ry xc contribution = -63.32903450 Ry ewald contribution = -137.12318920 Ry smearing contrib. (-TS) = -0.00015266 Ry convergence has been achieved in 9 iterations Writing output data file Ba2Cd.save init_run : 6.90s CPU 7.17s WALL ( 1 calls) electrons : 292.64s CPU 297.47s WALL ( 1 calls) Called by init_run: wfcinit : 6.08s CPU 6.19s WALL ( 1 calls) potinit : 0.14s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 200.06s CPU 202.15s WALL ( 10 calls) sum_band : 90.10s CPU 91.54s WALL ( 10 calls) v_of_rho : 0.50s CPU 0.51s WALL ( 10 calls) v_h : 0.05s CPU 0.05s WALL ( 10 calls) v_xc : 0.45s CPU 0.47s WALL ( 10 calls) newd : 1.72s CPU 3.05s WALL ( 10 calls) mix_rho : 0.21s CPU 0.21s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.34s WALL ( 2772 calls) cegterg : 195.73s CPU 197.27s WALL ( 1320 calls) Called by sum_band: sum_band:bec : 4.32s CPU 4.31s WALL ( 1320 calls) addusdens : 1.42s CPU 2.51s WALL ( 10 calls) Called by *egterg: h_psi : 162.76s CPU 164.12s WALL ( 6587 calls) s_psi : 2.89s CPU 2.91s WALL ( 6587 calls) g_psi : 0.09s CPU 0.13s WALL ( 5135 calls) cdiaghg : 27.51s CPU 27.22s WALL ( 6323 calls) cegterg:over : 2.70s CPU 2.84s WALL ( 5135 calls) cegterg:upda : 2.58s CPU 2.82s WALL ( 5135 calls) cegterg:last : 0.60s CPU 0.70s WALL ( 1320 calls) cdiaghg:chol : 1.64s CPU 1.69s WALL ( 6323 calls) cdiaghg:inve : 0.72s CPU 0.81s WALL ( 6323 calls) cdiaghg:para : 1.46s CPU 1.55s WALL ( 12646 calls) Called by h_psi: h_psi:vloc : 155.07s CPU 156.32s WALL ( 6587 calls) h_psi:vnl : 7.53s CPU 7.65s WALL ( 6587 calls) add_vuspsi : 3.58s CPU 3.64s WALL ( 6587 calls) General routines calbec : 5.27s CPU 5.34s WALL ( 7907 calls) fft : 1.00s CPU 1.04s WALL ( 304 calls) ffts : 0.02s CPU 0.03s WALL ( 80 calls) fftw : 150.67s CPU 151.69s WALL ( 708288 calls) interpolate : 0.30s CPU 0.31s WALL ( 80 calls) Parallel routines fft_scatter : 48.49s CPU 48.80s WALL ( 708672 calls) PWSCF : 5m 5.89s CPU 5m14.08s WALL This run was terminated on: 14:11:34 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=