Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:43:11 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 34 14 5 762 187 41 Max 36 15 6 764 208 44 Sum 1243 507 181 27475 7155 1553 bravais-lattice index = 14 lattice parameter (alat) = 6.2815 a.u. unit-cell volume = 190.7992 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 416.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.281540 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 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= 205 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1360828), wk = 0.0027435 k( 3) = ( 0.0000000 0.0000000 0.2721655), wk = 0.0027435 k( 4) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0027435 k( 5) = ( 0.0000000 0.0000000 0.5443311), wk = 0.0027435 k( 6) = ( 0.0000000 0.1178511 0.0680414), wk = 0.0054870 k( 7) = ( 0.0000000 0.1178511 0.2041241), wk = 0.0054870 k( 8) = ( 0.0000000 0.1178511 0.3402069), wk = 0.0054870 k( 9) = ( 0.0000000 0.1178511 0.4762897), wk = 0.0054870 k( 10) = ( 0.0000000 0.1178511 0.6123724), wk = 0.0027435 k( 11) = ( 0.0000000 0.2357023 0.1360828), wk = 0.0054870 k( 12) = ( 0.0000000 0.2357023 0.2721655), wk = 0.0054870 k( 13) = ( 0.0000000 0.2357023 0.4082483), wk = 0.0054870 k( 14) = ( 0.0000000 0.2357023 0.5443311), wk = 0.0054870 k( 15) = ( 0.0000000 0.2357023 -0.0000000), wk = 0.0027435 k( 16) = ( 0.0000000 0.3535534 0.2041241), wk = 0.0054870 k( 17) = ( 0.0000000 0.3535534 0.3402069), wk = 0.0054870 k( 18) = ( 0.0000000 0.3535534 0.4762897), wk = 0.0054870 k( 19) = ( 0.0000000 0.3535534 0.6123724), wk = 0.0027435 k( 20) = ( 0.0000000 0.3535534 -0.0680414), wk = 0.0054870 k( 21) = ( 0.0000000 0.4714045 0.2721655), wk = 0.0054870 k( 22) = ( 0.0000000 0.4714045 0.4082483), wk = 0.0054870 k( 23) = ( 0.0000000 0.4714045 0.5443311), wk = 0.0054870 k( 24) = ( 0.0000000 0.4714045 -0.1360828), wk = 0.0054870 k( 25) = ( 0.0000000 0.4714045 -0.0000000), wk = 0.0027435 k( 26) = ( 0.1111111 0.0392837 0.0680414), wk = 0.0054870 k( 27) = ( 0.1111111 0.0392837 0.2041241), wk = 0.0054870 k( 28) = ( 0.1111111 0.0392837 0.3402069), wk = 0.0054870 k( 29) = ( 0.1111111 0.0392837 0.4762897), wk = 0.0054870 k( 30) = ( 0.1111111 0.0392837 0.6123724), wk = 0.0027435 k( 31) = ( 0.1111111 0.1571348 0.1360828), wk = 0.0054870 k( 32) = ( 0.1111111 0.1571348 0.2721655), wk = 0.0054870 k( 33) = ( 0.1111111 0.1571348 0.4082483), wk = 0.0054870 k( 34) = ( 0.1111111 0.1571348 0.5443311), wk = 0.0054870 k( 35) = ( 0.1111111 0.1571348 -0.0000000), wk = 0.0027435 k( 36) = ( 0.1111111 0.2749860 0.2041241), wk = 0.0054870 k( 37) = ( 0.1111111 0.2749860 0.3402069), wk = 0.0054870 k( 38) = ( 0.1111111 0.2749860 0.4762897), wk = 0.0054870 k( 39) = ( 0.1111111 0.2749860 0.6123724), wk = 0.0027435 k( 40) = ( 0.1111111 0.2749860 -0.0680414), wk = 0.0054870 k( 41) = ( 0.1111111 0.3928371 0.2721655), wk = 0.0054870 k( 42) = ( 0.1111111 0.3928371 0.4082483), wk = 0.0054870 k( 43) = ( 0.1111111 0.3928371 0.5443311), wk = 0.0054870 k( 44) = ( 0.1111111 0.3928371 -0.1360828), wk = 0.0054870 k( 45) = ( 0.1111111 0.3928371 -0.0000000), wk = 0.0027435 k( 46) = ( 0.1111111 0.5106882 0.3402069), wk = 0.0054870 k( 47) = ( 0.1111111 0.5106882 0.4762897), wk = 0.0054870 k( 48) = ( 0.1111111 0.5106882 0.6123724), wk = 0.0027435 k( 49) = ( 0.1111111 0.5106882 -0.2041241), wk = 0.0054870 k( 50) = ( 0.1111111 0.5106882 -0.0680414), wk = 0.0054870 k( 51) = ( 0.1111111 -0.4321208 -0.2041241), wk = 0.0054870 k( 52) = ( 0.1111111 -0.4321208 -0.0680414), wk = 0.0054870 k( 53) = ( 0.1111111 -0.4321208 0.3402069), wk = 0.0054870 k( 54) = ( 0.1111111 -0.4321208 -0.7484552), wk = 0.0054870 k( 55) = ( 0.1111111 -0.4321208 -0.6123724), wk = 0.0027435 k( 56) = ( 0.1111111 -0.3142697 -0.1360828), wk = 0.0054870 k( 57) = ( 0.1111111 -0.3142697 0.0000000), wk = 0.0027435 k( 58) = ( 0.1111111 -0.3142697 0.2721655), wk = 0.0054870 k( 59) = ( 0.1111111 -0.3142697 0.4082483), wk = 0.0054870 k( 60) = ( 0.1111111 -0.3142697 -0.6804138), wk = 0.0054870 k( 61) = ( 0.1111111 -0.1964186 -0.0680414), wk = 0.0054870 k( 62) = ( 0.1111111 -0.1964186 0.2041241), wk = 0.0054870 k( 63) = ( 0.1111111 -0.1964186 0.3402069), wk = 0.0054870 k( 64) = ( 0.1111111 -0.1964186 0.4762897), wk = 0.0054870 k( 65) = ( 0.1111111 -0.1964186 -0.6123724), wk = 0.0027435 k( 66) = ( 0.1111111 -0.0785674 -0.0000000), wk = 0.0027435 k( 67) = ( 0.1111111 -0.0785674 0.1360828), wk = 0.0054870 k( 68) = ( 0.1111111 -0.0785674 0.2721655), wk = 0.0054870 k( 69) = ( 0.1111111 -0.0785674 0.4082483), wk = 0.0054870 k( 70) = ( 0.1111111 -0.0785674 0.5443311), wk = 0.0054870 k( 71) = ( 0.2222222 0.0785674 0.1360828), wk = 0.0054870 k( 72) = ( 0.2222222 0.0785674 0.2721655), wk = 0.0054870 k( 73) = ( 0.2222222 0.0785674 0.4082483), wk = 0.0054870 k( 74) = ( 0.2222222 0.0785674 0.5443311), wk = 0.0054870 k( 75) = ( 0.2222222 0.0785674 -0.0000000), wk = 0.0027435 k( 76) = ( 0.2222222 0.1964186 0.2041241), wk = 0.0054870 k( 77) = ( 0.2222222 0.1964186 0.3402069), wk = 0.0054870 k( 78) = ( 0.2222222 0.1964186 0.4762897), wk = 0.0054870 k( 79) = ( 0.2222222 0.1964186 0.6123724), wk = 0.0027435 k( 80) = ( 0.2222222 0.1964186 -0.0680414), wk = 0.0054870 k( 81) = ( 0.2222222 0.3142697 0.2721655), wk = 0.0054870 k( 82) = ( 0.2222222 0.3142697 0.4082483), wk = 0.0054870 k( 83) = ( 0.2222222 0.3142697 0.5443311), wk = 0.0054870 k( 84) = ( 0.2222222 0.3142697 -0.1360828), wk = 0.0054870 k( 85) = ( 0.2222222 0.3142697 -0.0000000), wk = 0.0027435 k( 86) = ( 0.2222222 0.4321208 0.3402069), wk = 0.0054870 k( 87) = ( 0.2222222 0.4321208 0.4762897), wk = 0.0054870 k( 88) = ( 0.2222222 0.4321208 0.6123724), wk = 0.0027435 k( 89) = ( 0.2222222 0.4321208 -0.2041241), wk = 0.0054870 k( 90) = ( 0.2222222 0.4321208 -0.0680414), wk = 0.0054870 k( 91) = ( 0.2222222 0.5499719 0.4082483), wk = 0.0054870 k( 92) = ( 0.2222222 0.5499719 0.5443311), wk = 0.0054870 k( 93) = ( 0.2222222 0.5499719 0.9525793), wk = 0.0054870 k( 94) = ( 0.2222222 0.5499719 -0.1360828), wk = 0.0054870 k( 95) = ( 0.2222222 0.5499719 -0.0000000), wk = 0.0027435 k( 96) = ( 0.2222222 -0.3928371 -0.1360828), wk = 0.0054870 k( 97) = ( 0.2222222 -0.3928371 0.0000000), wk = 0.0027435 k( 98) = ( 0.2222222 -0.3928371 0.2721655), wk = 0.0054870 k( 99) = ( 0.2222222 -0.3928371 0.4082483), wk = 0.0054870 k( 100) = ( 0.2222222 -0.3928371 -0.6804138), wk = 0.0054870 k( 101) = ( 0.2222222 -0.2749860 -0.0680414), wk = 0.0054870 k( 102) = ( 0.2222222 -0.2749860 0.2041241), wk = 0.0054870 k( 103) = ( 0.2222222 -0.2749860 0.3402069), wk = 0.0054870 k( 104) = ( 0.2222222 -0.2749860 0.4762897), wk = 0.0054870 k( 105) = ( 0.2222222 -0.2749860 -0.6123724), wk = 0.0027435 k( 106) = ( 0.2222222 -0.1571348 -0.0000000), wk = 0.0027435 k( 107) = ( 0.2222222 -0.1571348 0.1360828), wk = 0.0054870 k( 108) = ( 0.2222222 -0.1571348 0.2721655), wk = 0.0054870 k( 109) = ( 0.2222222 -0.1571348 0.4082483), wk = 0.0054870 k( 110) = ( 0.2222222 -0.1571348 0.5443311), wk = 0.0054870 k( 111) = ( 0.2222222 -0.0392837 0.0680414), wk = 0.0054870 k( 112) = ( 0.2222222 -0.0392837 0.2041241), wk = 0.0054870 k( 113) = ( 0.2222222 -0.0392837 0.3402069), wk = 0.0054870 k( 114) = ( 0.2222222 -0.0392837 0.4762897), wk = 0.0054870 k( 115) = ( 0.2222222 -0.0392837 0.6123724), wk = 0.0027435 k( 116) = ( 0.3333333 0.1178511 0.2041241), wk = 0.0054870 k( 117) = ( 0.3333333 0.1178511 0.3402069), wk = 0.0054870 k( 118) = ( 0.3333333 0.1178511 0.4762897), wk = 0.0054870 k( 119) = ( 0.3333333 0.1178511 0.6123724), wk = 0.0027435 k( 120) = ( 0.3333333 0.1178511 -0.0680414), wk = 0.0054870 k( 121) = ( 0.3333333 0.2357023 0.2721655), wk = 0.0054870 k( 122) = ( 0.3333333 0.2357023 0.4082483), wk = 0.0054870 k( 123) = ( 0.3333333 0.2357023 0.5443311), wk = 0.0054870 k( 124) = ( 0.3333333 0.2357023 -0.1360828), wk = 0.0054870 k( 125) = ( 0.3333333 0.2357023 -0.0000000), wk = 0.0027435 k( 126) = ( 0.3333333 0.3535534 0.3402069), wk = 0.0054870 k( 127) = ( 0.3333333 0.3535534 0.4762897), wk = 0.0054870 k( 128) = ( 0.3333333 0.3535534 0.6123724), wk = 0.0027435 k( 129) = ( 0.3333333 0.3535534 -0.2041241), wk = 0.0054870 k( 130) = ( 0.3333333 0.3535534 -0.0680414), wk = 0.0054870 k( 131) = ( 0.3333333 0.4714045 0.4082483), wk = 0.0054870 k( 132) = ( 0.3333333 0.4714045 0.5443311), wk = 0.0054870 k( 133) = ( 0.3333333 0.4714045 0.9525793), wk = 0.0054870 k( 134) = ( 0.3333333 0.4714045 -0.1360828), wk = 0.0054870 k( 135) = ( 0.3333333 0.4714045 -0.0000000), wk = 0.0027435 k( 136) = ( 0.3333333 0.5892557 0.4762897), wk = 0.0054870 k( 137) = ( 0.3333333 0.5892557 0.6123724), wk = 0.0027435 k( 138) = ( 0.3333333 0.5892557 0.8845380), wk = 0.0054870 k( 139) = ( 0.3333333 0.5892557 1.0206207), wk = 0.0054870 k( 140) = ( 0.3333333 0.5892557 -0.0680414), wk = 0.0054870 k( 141) = ( 0.3333333 -0.3535534 -0.0680414), wk = 0.0054870 k( 142) = ( 0.3333333 -0.3535534 0.2041241), wk = 0.0054870 k( 143) = ( 0.3333333 -0.3535534 0.3402069), wk = 0.0054870 k( 144) = ( 0.3333333 -0.3535534 0.4762897), wk = 0.0054870 k( 145) = ( 0.3333333 -0.3535534 -0.6123724), wk = 0.0027435 k( 146) = ( 0.3333333 -0.2357023 -0.0000000), wk = 0.0027435 k( 147) = ( 0.3333333 -0.2357023 0.1360828), wk = 0.0054870 k( 148) = ( 0.3333333 -0.2357023 0.2721655), wk = 0.0054870 k( 149) = ( 0.3333333 -0.2357023 0.4082483), wk = 0.0054870 k( 150) = ( 0.3333333 -0.2357023 0.5443311), wk = 0.0054870 k( 151) = ( 0.3333333 -0.1178511 0.0680414), wk = 0.0054870 k( 152) = ( 0.3333333 -0.1178511 0.2041241), wk = 0.0054870 k( 153) = ( 0.3333333 -0.1178511 0.3402069), wk = 0.0054870 k( 154) = ( 0.3333333 -0.1178511 0.4762897), wk = 0.0054870 k( 155) = ( 0.3333333 -0.1178511 0.6123724), wk = 0.0027435 k( 156) = ( 0.3333333 -0.0000000 0.1360828), wk = 0.0054870 k( 157) = ( 0.3333333 -0.0000000 0.2721655), wk = 0.0054870 k( 158) = ( 0.3333333 -0.0000000 0.4082483), wk = 0.0054870 k( 159) = ( 0.3333333 -0.0000000 0.5443311), wk = 0.0054870 k( 160) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0027435 k( 161) = ( 0.4444444 0.1571348 0.2721655), wk = 0.0054870 k( 162) = ( 0.4444444 0.1571348 0.4082483), wk = 0.0054870 k( 163) = ( 0.4444444 0.1571348 0.5443311), wk = 0.0054870 k( 164) = ( 0.4444444 0.1571348 -0.1360828), wk = 0.0054870 k( 165) = ( 0.4444444 0.1571348 -0.0000000), wk = 0.0027435 k( 166) = ( 0.4444444 0.2749860 0.3402069), wk = 0.0054870 k( 167) = ( 0.4444444 0.2749860 0.4762897), wk = 0.0054870 k( 168) = ( 0.4444444 0.2749860 0.6123724), wk = 0.0027435 k( 169) = ( 0.4444444 0.2749860 -0.2041241), wk = 0.0054870 k( 170) = ( 0.4444444 0.2749860 -0.0680414), wk = 0.0054870 k( 171) = ( 0.4444444 0.3928371 0.4082483), wk = 0.0054870 k( 172) = ( 0.4444444 0.3928371 0.5443311), wk = 0.0054870 k( 173) = ( 0.4444444 0.3928371 0.9525793), wk = 0.0054870 k( 174) = ( 0.4444444 0.3928371 -0.1360828), wk = 0.0054870 k( 175) = ( 0.4444444 0.3928371 -0.0000000), wk = 0.0027435 k( 176) = ( 0.4444444 0.5106882 0.4762897), wk = 0.0054870 k( 177) = ( 0.4444444 0.5106882 0.6123724), wk = 0.0027435 k( 178) = ( 0.4444444 0.5106882 0.8845380), wk = 0.0054870 k( 179) = ( 0.4444444 0.5106882 1.0206207), wk = 0.0054870 k( 180) = ( 0.4444444 0.5106882 -0.0680414), wk = 0.0054870 k( 181) = ( 0.4444444 0.6285394 0.5443311), wk = 0.0054870 k( 182) = ( 0.4444444 0.6285394 0.8164966), wk = 0.0054870 k( 183) = ( 0.4444444 0.6285394 0.9525793), wk = 0.0054870 k( 184) = ( 0.4444444 0.6285394 1.0886621), wk = 0.0054870 k( 185) = ( 0.4444444 0.6285394 -0.0000000), wk = 0.0027435 k( 186) = ( 0.4444444 -0.3142697 -0.0000000), wk = 0.0027435 k( 187) = ( 0.4444444 -0.3142697 0.1360828), wk = 0.0054870 k( 188) = ( 0.4444444 -0.3142697 0.2721655), wk = 0.0054870 k( 189) = ( 0.4444444 -0.3142697 0.4082483), wk = 0.0054870 k( 190) = ( 0.4444444 -0.3142697 0.5443311), wk = 0.0054870 k( 191) = ( 0.4444444 -0.1964186 0.0680414), wk = 0.0054870 k( 192) = ( 0.4444444 -0.1964186 0.2041241), wk = 0.0054870 k( 193) = ( 0.4444444 -0.1964186 0.3402069), wk = 0.0054870 k( 194) = ( 0.4444444 -0.1964186 0.4762897), wk = 0.0054870 k( 195) = ( 0.4444444 -0.1964186 0.6123724), wk = 0.0027435 k( 196) = ( 0.4444444 -0.0785674 0.1360828), wk = 0.0054870 k( 197) = ( 0.4444444 -0.0785674 0.2721655), wk = 0.0054870 k( 198) = ( 0.4444444 -0.0785674 0.4082483), wk = 0.0054870 k( 199) = ( 0.4444444 -0.0785674 0.5443311), wk = 0.0054870 k( 200) = ( 0.4444444 -0.0785674 -0.0000000), wk = 0.0027435 k( 201) = ( 0.4444444 0.0392837 0.2041241), wk = 0.0054870 k( 202) = ( 0.4444444 0.0392837 0.3402069), wk = 0.0054870 k( 203) = ( 0.4444444 0.0392837 0.4762897), wk = 0.0054870 k( 204) = ( 0.4444444 0.0392837 0.6123724), wk = 0.0027435 k( 205) = ( 0.4444444 0.0392837 -0.0680414), wk = 0.0054870 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0027435 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0027435 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027435 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0027435 k( 6) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0054870 k( 7) = ( 0.0000000 0.1111111 0.1111111), wk = 0.0054870 k( 8) = ( 0.0000000 0.1111111 0.2222222), wk = 0.0054870 k( 9) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0054870 k( 10) = ( 0.0000000 0.1111111 0.4444444), wk = 0.0027435 k( 11) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0054870 k( 12) = ( 0.0000000 0.2222222 0.1111111), wk = 0.0054870 k( 13) = ( 0.0000000 0.2222222 0.2222222), wk = 0.0054870 k( 14) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0054870 k( 15) = ( 0.0000000 0.2222222 -0.1111111), wk = 0.0027435 k( 16) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0054870 k( 17) = ( 0.0000000 0.3333333 0.1111111), wk = 0.0054870 k( 18) = ( 0.0000000 0.3333333 0.2222222), wk = 0.0054870 k( 19) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0027435 k( 20) = ( 0.0000000 0.3333333 -0.2222222), wk = 0.0054870 k( 21) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0054870 k( 22) = ( 0.0000000 0.4444444 0.1111111), wk = 0.0054870 k( 23) = ( 0.0000000 0.4444444 0.2222222), wk = 0.0054870 k( 24) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0054870 k( 25) = ( 0.0000000 0.4444444 -0.2222222), wk = 0.0027435 k( 26) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0054870 k( 27) = ( 0.1111111 -0.0000000 0.1111111), wk = 0.0054870 k( 28) = ( 0.1111111 -0.0000000 0.2222222), wk = 0.0054870 k( 29) = ( 0.1111111 -0.0000000 0.3333333), wk = 0.0054870 k( 30) = ( 0.1111111 -0.0000000 0.4444444), wk = 0.0027435 k( 31) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0054870 k( 32) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0054870 k( 33) = ( 0.1111111 0.1111111 0.2222222), wk = 0.0054870 k( 34) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0054870 k( 35) = ( 0.1111111 0.1111111 -0.1111111), wk = 0.0027435 k( 36) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0054870 k( 37) = ( 0.1111111 0.2222222 0.1111111), wk = 0.0054870 k( 38) = ( 0.1111111 0.2222222 0.2222222), wk = 0.0054870 k( 39) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0027435 k( 40) = ( 0.1111111 0.2222222 -0.2222222), wk = 0.0054870 k( 41) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0054870 k( 42) = ( 0.1111111 0.3333333 0.1111111), wk = 0.0054870 k( 43) = ( 0.1111111 0.3333333 0.2222222), wk = 0.0054870 k( 44) = ( 0.1111111 0.3333333 -0.3333333), wk = 0.0054870 k( 45) = ( 0.1111111 0.3333333 -0.2222222), wk = 0.0027435 k( 46) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0054870 k( 47) = ( 0.1111111 0.4444444 0.1111111), wk = 0.0054870 k( 48) = ( 0.1111111 0.4444444 0.2222222), wk = 0.0027435 k( 49) = ( 0.1111111 0.4444444 -0.4444444), wk = 0.0054870 k( 50) = ( 0.1111111 0.4444444 -0.3333333), wk = 0.0054870 k( 51) = ( 0.1111111 -0.4444444 -0.0000000), wk = 0.0054870 k( 52) = ( 0.1111111 -0.4444444 0.1111111), wk = 0.0054870 k( 53) = ( 0.1111111 -0.4444444 0.4444444), wk = 0.0054870 k( 54) = ( 0.1111111 -0.4444444 -0.4444444), wk = 0.0054870 k( 55) = ( 0.1111111 -0.4444444 -0.3333333), wk = 0.0027435 k( 56) = ( 0.1111111 -0.3333333 -0.0000000), wk = 0.0054870 k( 57) = ( 0.1111111 -0.3333333 0.1111111), wk = 0.0027435 k( 58) = ( 0.1111111 -0.3333333 0.3333333), wk = 0.0054870 k( 59) = ( 0.1111111 -0.3333333 0.4444444), wk = 0.0054870 k( 60) = ( 0.1111111 -0.3333333 -0.4444444), wk = 0.0054870 k( 61) = ( 0.1111111 -0.2222222 -0.0000000), wk = 0.0054870 k( 62) = ( 0.1111111 -0.2222222 0.2222222), wk = 0.0054870 k( 63) = ( 0.1111111 -0.2222222 0.3333333), wk = 0.0054870 k( 64) = ( 0.1111111 -0.2222222 0.4444444), wk = 0.0054870 k( 65) = ( 0.1111111 -0.2222222 -0.4444444), wk = 0.0027435 k( 66) = ( 0.1111111 -0.1111111 -0.0000000), wk = 0.0027435 k( 67) = ( 0.1111111 -0.1111111 0.1111111), wk = 0.0054870 k( 68) = ( 0.1111111 -0.1111111 0.2222222), wk = 0.0054870 k( 69) = ( 0.1111111 -0.1111111 0.3333333), wk = 0.0054870 k( 70) = ( 0.1111111 -0.1111111 0.4444444), wk = 0.0054870 k( 71) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0054870 k( 72) = ( 0.2222222 -0.0000000 0.1111111), wk = 0.0054870 k( 73) = ( 0.2222222 -0.0000000 0.2222222), wk = 0.0054870 k( 74) = ( 0.2222222 -0.0000000 0.3333333), wk = 0.0054870 k( 75) = ( 0.2222222 -0.0000000 -0.1111111), wk = 0.0027435 k( 76) = ( 0.2222222 0.1111111 -0.0000000), wk = 0.0054870 k( 77) = ( 0.2222222 0.1111111 0.1111111), wk = 0.0054870 k( 78) = ( 0.2222222 0.1111111 0.2222222), wk = 0.0054870 k( 79) = ( 0.2222222 0.1111111 0.3333333), wk = 0.0027435 k( 80) = ( 0.2222222 0.1111111 -0.2222222), wk = 0.0054870 k( 81) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0054870 k( 82) = ( 0.2222222 0.2222222 0.1111111), wk = 0.0054870 k( 83) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0054870 k( 84) = ( 0.2222222 0.2222222 -0.3333333), wk = 0.0054870 k( 85) = ( 0.2222222 0.2222222 -0.2222222), wk = 0.0027435 k( 86) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0054870 k( 87) = ( 0.2222222 0.3333333 0.1111111), wk = 0.0054870 k( 88) = ( 0.2222222 0.3333333 0.2222222), wk = 0.0027435 k( 89) = ( 0.2222222 0.3333333 -0.4444444), wk = 0.0054870 k( 90) = ( 0.2222222 0.3333333 -0.3333333), wk = 0.0054870 k( 91) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0054870 k( 92) = ( 0.2222222 0.4444444 0.1111111), wk = 0.0054870 k( 93) = ( 0.2222222 0.4444444 0.4444444), wk = 0.0054870 k( 94) = ( 0.2222222 0.4444444 -0.4444444), wk = 0.0054870 k( 95) = ( 0.2222222 0.4444444 -0.3333333), wk = 0.0027435 k( 96) = ( 0.2222222 -0.4444444 -0.0000000), wk = 0.0054870 k( 97) = ( 0.2222222 -0.4444444 0.1111111), wk = 0.0027435 k( 98) = ( 0.2222222 -0.4444444 0.3333333), wk = 0.0054870 k( 99) = ( 0.2222222 -0.4444444 0.4444444), wk = 0.0054870 k( 100) = ( 0.2222222 -0.4444444 -0.4444444), wk = 0.0054870 k( 101) = ( 0.2222222 -0.3333333 -0.0000000), wk = 0.0054870 k( 102) = ( 0.2222222 -0.3333333 0.2222222), wk = 0.0054870 k( 103) = ( 0.2222222 -0.3333333 0.3333333), wk = 0.0054870 k( 104) = ( 0.2222222 -0.3333333 0.4444444), wk = 0.0054870 k( 105) = ( 0.2222222 -0.3333333 -0.4444444), wk = 0.0027435 k( 106) = ( 0.2222222 -0.2222222 -0.0000000), wk = 0.0027435 k( 107) = ( 0.2222222 -0.2222222 0.1111111), wk = 0.0054870 k( 108) = ( 0.2222222 -0.2222222 0.2222222), wk = 0.0054870 k( 109) = ( 0.2222222 -0.2222222 0.3333333), wk = 0.0054870 k( 110) = ( 0.2222222 -0.2222222 0.4444444), wk = 0.0054870 k( 111) = ( 0.2222222 -0.1111111 -0.0000000), wk = 0.0054870 k( 112) = ( 0.2222222 -0.1111111 0.1111111), wk = 0.0054870 k( 113) = ( 0.2222222 -0.1111111 0.2222222), wk = 0.0054870 k( 114) = ( 0.2222222 -0.1111111 0.3333333), wk = 0.0054870 k( 115) = ( 0.2222222 -0.1111111 0.4444444), wk = 0.0027435 k( 116) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0054870 k( 117) = ( 0.3333333 -0.0000000 0.1111111), wk = 0.0054870 k( 118) = ( 0.3333333 -0.0000000 0.2222222), wk = 0.0054870 k( 119) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0027435 k( 120) = ( 0.3333333 -0.0000000 -0.2222222), wk = 0.0054870 k( 121) = ( 0.3333333 0.1111111 -0.0000000), wk = 0.0054870 k( 122) = ( 0.3333333 0.1111111 0.1111111), wk = 0.0054870 k( 123) = ( 0.3333333 0.1111111 0.2222222), wk = 0.0054870 k( 124) = ( 0.3333333 0.1111111 -0.3333333), wk = 0.0054870 k( 125) = ( 0.3333333 0.1111111 -0.2222222), wk = 0.0027435 k( 126) = ( 0.3333333 0.2222222 0.0000000), wk = 0.0054870 k( 127) = ( 0.3333333 0.2222222 0.1111111), wk = 0.0054870 k( 128) = ( 0.3333333 0.2222222 0.2222222), wk = 0.0027435 k( 129) = ( 0.3333333 0.2222222 -0.4444444), wk = 0.0054870 k( 130) = ( 0.3333333 0.2222222 -0.3333333), wk = 0.0054870 k( 131) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0054870 k( 132) = ( 0.3333333 0.3333333 0.1111111), wk = 0.0054870 k( 133) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0054870 k( 134) = ( 0.3333333 0.3333333 -0.4444444), wk = 0.0054870 k( 135) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0027435 k( 136) = ( 0.3333333 0.4444444 0.0000000), wk = 0.0054870 k( 137) = ( 0.3333333 0.4444444 0.1111111), wk = 0.0027435 k( 138) = ( 0.3333333 0.4444444 0.3333333), wk = 0.0054870 k( 139) = ( 0.3333333 0.4444444 0.4444444), wk = 0.0054870 k( 140) = ( 0.3333333 0.4444444 -0.4444444), wk = 0.0054870 k( 141) = ( 0.3333333 -0.4444444 -0.0000000), wk = 0.0054870 k( 142) = ( 0.3333333 -0.4444444 0.2222222), wk = 0.0054870 k( 143) = ( 0.3333333 -0.4444444 0.3333333), wk = 0.0054870 k( 144) = ( 0.3333333 -0.4444444 0.4444444), wk = 0.0054870 k( 145) = ( 0.3333333 -0.4444444 -0.4444444), wk = 0.0027435 k( 146) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0027435 k( 147) = ( 0.3333333 -0.3333333 0.1111111), wk = 0.0054870 k( 148) = ( 0.3333333 -0.3333333 0.2222222), wk = 0.0054870 k( 149) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0054870 k( 150) = ( 0.3333333 -0.3333333 0.4444444), wk = 0.0054870 k( 151) = ( 0.3333333 -0.2222222 -0.0000000), wk = 0.0054870 k( 152) = ( 0.3333333 -0.2222222 0.1111111), wk = 0.0054870 k( 153) = ( 0.3333333 -0.2222222 0.2222222), wk = 0.0054870 k( 154) = ( 0.3333333 -0.2222222 0.3333333), wk = 0.0054870 k( 155) = ( 0.3333333 -0.2222222 0.4444444), wk = 0.0027435 k( 156) = ( 0.3333333 -0.1111111 -0.0000000), wk = 0.0054870 k( 157) = ( 0.3333333 -0.1111111 0.1111111), wk = 0.0054870 k( 158) = ( 0.3333333 -0.1111111 0.2222222), wk = 0.0054870 k( 159) = ( 0.3333333 -0.1111111 0.3333333), wk = 0.0054870 k( 160) = ( 0.3333333 -0.1111111 -0.1111111), wk = 0.0027435 k( 161) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0054870 k( 162) = ( 0.4444444 -0.0000000 0.1111111), wk = 0.0054870 k( 163) = ( 0.4444444 -0.0000000 0.2222222), wk = 0.0054870 k( 164) = ( 0.4444444 -0.0000000 -0.3333333), wk = 0.0054870 k( 165) = ( 0.4444444 -0.0000000 -0.2222222), wk = 0.0027435 k( 166) = ( 0.4444444 0.1111111 -0.0000000), wk = 0.0054870 k( 167) = ( 0.4444444 0.1111111 0.1111111), wk = 0.0054870 k( 168) = ( 0.4444444 0.1111111 0.2222222), wk = 0.0027435 k( 169) = ( 0.4444444 0.1111111 -0.4444444), wk = 0.0054870 k( 170) = ( 0.4444444 0.1111111 -0.3333333), wk = 0.0054870 k( 171) = ( 0.4444444 0.2222222 -0.0000000), wk = 0.0054870 k( 172) = ( 0.4444444 0.2222222 0.1111111), wk = 0.0054870 k( 173) = ( 0.4444444 0.2222222 0.4444444), wk = 0.0054870 k( 174) = ( 0.4444444 0.2222222 -0.4444444), wk = 0.0054870 k( 175) = ( 0.4444444 0.2222222 -0.3333333), wk = 0.0027435 k( 176) = ( 0.4444444 0.3333333 0.0000000), wk = 0.0054870 k( 177) = ( 0.4444444 0.3333333 0.1111111), wk = 0.0027435 k( 178) = ( 0.4444444 0.3333333 0.3333333), wk = 0.0054870 k( 179) = ( 0.4444444 0.3333333 0.4444444), wk = 0.0054870 k( 180) = ( 0.4444444 0.3333333 -0.4444444), wk = 0.0054870 k( 181) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0054870 k( 182) = ( 0.4444444 0.4444444 0.2222222), wk = 0.0054870 k( 183) = ( 0.4444444 0.4444444 0.3333333), wk = 0.0054870 k( 184) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0054870 k( 185) = ( 0.4444444 0.4444444 -0.4444444), wk = 0.0027435 k( 186) = ( 0.4444444 -0.4444444 -0.0000000), wk = 0.0027435 k( 187) = ( 0.4444444 -0.4444444 0.1111111), wk = 0.0054870 k( 188) = ( 0.4444444 -0.4444444 0.2222222), wk = 0.0054870 k( 189) = ( 0.4444444 -0.4444444 0.3333333), wk = 0.0054870 k( 190) = ( 0.4444444 -0.4444444 0.4444444), wk = 0.0054870 k( 191) = ( 0.4444444 -0.3333333 -0.0000000), wk = 0.0054870 k( 192) = ( 0.4444444 -0.3333333 0.1111111), wk = 0.0054870 k( 193) = ( 0.4444444 -0.3333333 0.2222222), wk = 0.0054870 k( 194) = ( 0.4444444 -0.3333333 0.3333333), wk = 0.0054870 k( 195) = ( 0.4444444 -0.3333333 0.4444444), wk = 0.0027435 k( 196) = ( 0.4444444 -0.2222222 -0.0000000), wk = 0.0054870 k( 197) = ( 0.4444444 -0.2222222 0.1111111), wk = 0.0054870 k( 198) = ( 0.4444444 -0.2222222 0.2222222), wk = 0.0054870 k( 199) = ( 0.4444444 -0.2222222 0.3333333), wk = 0.0054870 k( 200) = ( 0.4444444 -0.2222222 -0.1111111), wk = 0.0027435 k( 201) = ( 0.4444444 -0.1111111 -0.0000000), wk = 0.0054870 k( 202) = ( 0.4444444 -0.1111111 0.1111111), wk = 0.0054870 k( 203) = ( 0.4444444 -0.1111111 0.2222222), wk = 0.0054870 k( 204) = ( 0.4444444 -0.1111111 0.3333333), wk = 0.0027435 k( 205) = ( 0.4444444 -0.1111111 -0.2222222), wk = 0.0054870 Dense grid: 27475 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 7155 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 56, 20) NL pseudopotentials 0.01 Mb ( 28, 34) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 763) G-vector shells 0.00 Mb ( 181) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.07 Mb ( 56, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.02 Mb ( 34, 2, 20) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 11.99992, renormalised to 12.00000 Starting wfc are 18 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 2.1 secs per-process dynamical memory: 15.1 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.78E-05, avg # of iterations = 4.9 total cpu time spent up to now is 13.6 secs total energy = -99.66439141 Ry Harris-Foulkes estimate = -99.66695670 Ry estimated scf accuracy < 0.00459722 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-05, avg # of iterations = 2.3 total cpu time spent up to now is 17.3 secs total energy = -99.66552186 Ry Harris-Foulkes estimate = -99.66604046 Ry estimated scf accuracy < 0.00082875 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 2.4 total cpu time spent up to now is 21.2 secs total energy = -99.66576183 Ry Harris-Foulkes estimate = -99.66575990 Ry estimated scf accuracy < 0.00003511 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.93E-07, avg # of iterations = 4.0 total cpu time spent up to now is 26.4 secs total energy = -99.66577534 Ry Harris-Foulkes estimate = -99.66577942 Ry estimated scf accuracy < 0.00001044 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.70E-08, avg # of iterations = 1.3 total cpu time spent up to now is 29.2 secs total energy = -99.66577451 Ry Harris-Foulkes estimate = -99.66577596 Ry estimated scf accuracy < 0.00000227 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-08, avg # of iterations = 3.7 total cpu time spent up to now is 34.1 secs total energy = -99.66577561 Ry Harris-Foulkes estimate = -99.66577574 Ry estimated scf accuracy < 0.00000032 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-09, avg # of iterations = 1.1 total cpu time spent up to now is 36.8 secs total energy = -99.66577558 Ry Harris-Foulkes estimate = -99.66577563 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-10, avg # of iterations = 4.0 total cpu time spent up to now is 42.0 secs total energy = -99.66577562 Ry Harris-Foulkes estimate = -99.66577563 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 1.5 total cpu time spent up to now is 45.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 935 PWs) bands (ev): 1.2407 1.2407 1.4349 1.4349 1.4349 1.4349 3.0338 3.0338 3.4868 3.4868 3.4868 3.4868 20.4633 20.4633 23.3905 23.3905 23.7595 23.7595 23.7595 23.7595 occupation numbers 1.0000 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 0.1361 ( 931 PWs) bands (ev): 1.4113 1.4113 1.4424 1.4424 1.5714 1.5714 3.0710 3.0710 3.4481 3.4481 3.5150 3.5150 19.1990 19.1990 21.5047 21.5047 22.5169 22.5169 22.9645 22.9648 occupation numbers 1.0000 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 0.2722 ( 921 PWs) bands (ev): 1.4091 1.4091 1.4503 1.4503 2.3902 2.3902 3.2022 3.2022 3.4333 3.4333 3.6063 3.6063 15.9046 15.9046 19.4699 19.4699 20.7610 20.7610 22.3680 22.3680 occupation numbers 1.0000 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 0.4082 ( 905 PWs) bands (ev): 1.3798 1.3798 1.4121 1.4121 3.0477 3.0477 3.2186 3.2186 3.7629 3.7629 4.3730 4.3730 12.3719 12.3719 17.9833 17.9833 19.4008 19.4008 22.0658 22.0658 occupation numbers 1.0000 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 0.5443 ( 904 PWs) bands (ev): 1.3369 1.3369 1.3827 1.3827 3.1289 3.1289 3.2651 3.2651 3.9144 3.9144 6.4088 6.4088 9.2177 9.2177 17.1294 17.1294 18.6913 18.6913 21.9614 21.9614 occupation numbers 1.0000 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 0.1179 0.0680 ( 931 PWs) bands (ev): 1.4113 1.4113 1.4424 1.4424 1.5714 1.5714 3.0710 3.0710 3.4481 3.4481 3.5150 3.5150 19.1990 19.1990 21.5047 21.5047 22.5169 22.5170 22.9645 22.9645 occupation numbers 1.0000 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 0.1179 0.2041 ( 918 PWs) bands (ev): 1.4261 1.4261 1.4587 1.4587 2.1077 2.1077 3.1675 3.1675 3.3924 3.3924 3.5937 3.5937 17.1971 17.1971 19.2397 19.2397 20.7379 20.7379 23.1939 23.1939 occupation numbers 1.0000 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 0.1179 0.3402 ( 912 PWs) bands (ev): 1.4095 1.4095 1.4606 1.4606 2.8405 2.8405 3.2585 3.2585 3.5226 3.5226 4.0214 4.0214 14.0974 14.0974 17.2733 17.2733 19.3613 19.3613 22.9947 22.9947 occupation numbers 1.0000 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 0.1179 0.4763 ( 911 PWs) bands (ev): 1.3810 1.3810 1.4280 1.4280 3.1007 3.1007 3.2478 3.2478 3.7562 3.7562 5.5635 5.5635 10.8872 10.8872 16.1221 16.1221 18.4363 18.4363 22.7864 22.7864 occupation numbers 1.0000 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 0.1179 0.6124 ( 902 PWs) bands (ev): 1.3626 1.3626 1.4121 1.4121 3.1263 3.1263 3.2703 3.2703 3.8562 3.8562 7.4109 7.4109 8.5091 8.5091 15.7142 15.7142 18.1133 18.1133 22.7236 22.7236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5834 0.5834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2357 0.1361 ( 921 PWs) bands (ev): 1.4091 1.4091 1.4503 1.4503 2.3902 2.3902 3.2022 3.2022 3.4333 3.4333 3.6063 3.6063 15.9046 15.9046 19.4699 19.4699 20.7610 20.7610 22.3680 22.3680 occupation numbers 1.0000 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 0.2357 0.2722 ( 912 PWs) bands (ev): 1.4095 1.4095 1.4606 1.4606 2.8405 2.8405 3.2585 3.2585 3.5226 3.5226 4.0214 4.0214 14.0974 14.0974 17.2733 17.2733 19.3613 19.3613 22.9947 22.9947 occupation numbers 1.0000 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 0.2357 0.4082 ( 906 PWs) bands (ev): 1.3966 1.3966 1.4986 1.4986 3.0407 3.0407 3.2746 3.2746 3.6001 3.6001 5.3255 5.3255 12.2259 12.2259 14.6410 14.6410 18.4394 18.4394 23.6630 23.6630 occupation numbers 1.0000 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 0.2357 0.5443 ( 898 PWs) bands (ev): 1.3851 1.3851 1.5118 1.5118 3.1129 3.1129 3.2788 3.2788 3.7010 3.7010 7.0882 7.0882 10.0842 10.0842 13.3119 13.3119 17.9508 17.9508 23.7281 23.7281 occupation numbers 1.0000 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 0.2357-0.0000 ( 918 PWs) bands (ev): 1.4261 1.4261 1.4587 1.4587 2.1077 2.1077 3.1675 3.1675 3.3924 3.3924 3.5937 3.5937 17.1971 17.1971 19.2397 19.2397 20.7379 20.7379 23.1939 23.1940 occupation numbers 1.0000 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 0.3536 0.2041 ( 905 PWs) bands (ev): 1.3798 1.3798 1.4121 1.4121 3.0477 3.0477 3.2186 3.2186 3.7629 3.7629 4.3730 4.3730 12.3719 12.3719 17.9833 17.9833 19.4008 19.4008 22.0658 22.0658 occupation numbers 1.0000 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 0.3536 0.3402 ( 911 PWs) bands (ev): 1.3810 1.3810 1.4280 1.4280 3.1007 3.1007 3.2478 3.2478 3.7562 3.7562 5.5635 5.5635 10.8872 10.8872 16.1221 16.1221 18.4363 18.4363 22.7864 22.7864 occupation numbers 1.0000 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 0.3536 0.4763 ( 898 PWs) bands (ev): 1.3851 1.3851 1.5118 1.5118 3.1129 3.1129 3.2788 3.2788 3.7010 3.7010 7.0882 7.0882 10.0842 10.0842 13.3119 13.3119 17.9508 17.9508 23.7281 23.7281 occupation numbers 1.0000 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 0.3536 0.6124 ( 901 PWs) bands (ev): 1.3886 1.3886 1.5554 1.5554 3.1224 3.1224 3.2933 3.2933 3.6719 3.6719 7.8830 7.8830 10.5918 10.5918 11.2413 11.2413 17.8029 17.8029 24.7802 24.7803 occupation numbers 1.0000 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 0.3536-0.0680 ( 912 PWs) bands (ev): 1.4095 1.4095 1.4606 1.4606 2.8405 2.8405 3.2585 3.2585 3.5226 3.5226 4.0214 4.0214 14.0974 14.0974 17.2733 17.2733 19.3613 19.3613 22.9947 22.9947 occupation numbers 1.0000 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 0.4714 0.2722 ( 904 PWs) bands (ev): 1.3369 1.3369 1.3827 1.3827 3.1289 3.1289 3.2651 3.2651 3.9144 3.9144 6.4088 6.4088 9.2177 9.2177 17.1294 17.1294 18.6913 18.6913 21.9614 21.9614 occupation numbers 1.0000 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 0.4714 0.4082 ( 902 PWs) bands (ev): 1.3626 1.3626 1.4121 1.4121 3.1263 3.1263 3.2703 3.2703 3.8562 3.8562 7.4109 7.4109 8.5091 8.5091 15.7142 15.7142 18.1133 18.1133 22.7236 22.7236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5834 0.5834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4714 0.5443 ( 898 PWs) bands (ev): 1.3851 1.3851 1.5118 1.5118 3.1129 3.1129 3.2788 3.2788 3.7010 3.7010 7.0882 7.0882 10.0842 10.0842 13.3119 13.3119 17.9508 17.9508 23.7281 23.7281 occupation numbers 1.0000 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 0.4714-0.1361 ( 911 PWs) bands (ev): 1.3810 1.3810 1.4280 1.4280 3.1007 3.1007 3.2478 3.2478 3.7562 3.7562 5.5635 5.5635 10.8872 10.8872 16.1221 16.1221 18.4363 18.4363 22.7864 22.7864 occupation numbers 1.0000 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 0.4714-0.0000 ( 906 PWs) bands (ev): 1.3966 1.3966 1.4986 1.4986 3.0407 3.0407 3.2746 3.2746 3.6001 3.6001 5.3255 5.3255 12.2259 12.2259 14.6410 14.6410 18.4394 18.4394 23.6630 23.6630 occupation numbers 1.0000 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 = 0.1111 0.0393 0.0680 ( 931 PWs) bands (ev): 1.4113 1.4113 1.4424 1.4424 1.5714 1.5714 3.0710 3.0710 3.4481 3.4481 3.5150 3.5150 19.1990 19.1990 21.5047 21.5047 22.5169 22.5170 22.9645 22.9645 occupation numbers 1.0000 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 = 0.1111 0.0393 0.2041 ( 918 PWs) bands (ev): 1.4261 1.4261 1.4587 1.4587 2.1077 2.1077 3.1675 3.1675 3.3924 3.3924 3.5937 3.5937 17.1971 17.1971 19.2397 19.2397 20.7379 20.7379 23.1939 23.1939 occupation numbers 1.0000 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 = 0.1111 0.0393 0.3402 ( 912 PWs) bands (ev): 1.4095 1.4095 1.4606 1.4606 2.8405 2.8405 3.2585 3.2585 3.5226 3.5226 4.0214 4.0214 14.0974 14.0974 17.2733 17.2733 19.3613 19.3613 22.9947 22.9947 occupation numbers 1.0000 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 = 0.1111 0.0393 0.4763 ( 911 PWs) bands (ev): 1.3810 1.3810 1.4280 1.4280 3.1007 3.1007 3.2478 3.2478 3.7562 3.7562 5.5635 5.5635 10.8872 10.8872 16.1221 16.1221 18.4363 18.4363 22.7864 22.7864 occupation numbers 1.0000 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 = 0.1111 0.0393 0.6124 ( 902 PWs) bands (ev): 1.3626 1.3626 1.4121 1.4121 3.1263 3.1263 3.2703 3.2703 3.8562 3.8562 7.4109 7.4109 8.5091 8.5091 15.7142 15.7142 18.1133 18.1133 22.7236 22.7236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5834 0.5834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1571 0.1361 ( 918 PWs) bands (ev): 1.4261 1.4261 1.4587 1.4587 2.1077 2.1077 3.1675 3.1675 3.3924 3.3924 3.5937 3.5937 17.1971 17.1971 19.2397 19.2397 20.7379 20.7379 23.1939 23.1939 occupation numbers 1.0000 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 = 0.1111 0.1571 0.2722 ( 920 PWs) bands (ev): 1.4291 1.4291 1.4560 1.4560 2.6486 2.6486 3.3288 3.3288 3.3749 3.3749 3.9493 3.9493 15.0122 15.0122 17.4682 17.4682 18.1440 18.1440 24.8830 24.8830 occupation numbers 1.0000 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 = 0.1111 0.1571 0.4082 ( 906 PWs) bands (ev): 1.4173 1.4173 1.4601 1.4601 2.9993 2.9993 3.2781 3.2781 3.5735 3.5735 5.1119 5.1119 12.4044 12.4044 15.6112 15.6112 16.8597 16.8597 25.4824 25.4824 occupation numbers 1.0000 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 = 0.1111 0.1571 0.5443 ( 901 PWs) bands (ev): 1.4061 1.4061 1.4467 1.4467 3.1516 3.1516 3.2433 3.2433 3.7221 3.7221 6.8806 6.8806 9.8118 9.8118 14.6471 14.6471 16.2843 16.2843 25.4150 25.4150 occupation numbers 1.0000 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 = 0.1111 0.1571-0.0000 ( 927 PWs) bands (ev): 1.4519 1.4519 1.4640 1.4640 1.8206 1.8206 3.1023 3.1023 3.4164 3.4164 3.5391 3.5391 18.5467 18.5467 20.5907 20.5907 21.2737 21.2737 21.6480 21.6480 occupation numbers 1.0000 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 = 0.1111 0.2750 0.2041 ( 912 PWs) bands (ev): 1.4095 1.4095 1.4606 1.4606 2.8405 2.8405 3.2585 3.2585 3.5226 3.5226 4.0214 4.0214 14.0974 14.0974 17.2733 17.2733 19.3613 19.3613 22.9947 22.9947 occupation numbers 1.0000 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 = 0.1111 0.2750 0.3402 ( 906 PWs) bands (ev): 1.4173 1.4173 1.4601 1.4601 2.9993 2.9993 3.2781 3.2781 3.5735 3.5735 5.1119 5.1119 12.4044 12.4044 15.6112 15.6112 16.8597 16.8597 25.4824 25.4826 occupation numbers 1.0000 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 = 0.1111 0.2750 0.4763 ( 902 PWs) bands (ev): 1.4212 1.4212 1.5036 1.5036 3.0765 3.0765 3.3019 3.3019 3.6228 3.6228 6.6226 6.6226 11.0466 11.0466 13.5207 13.5207 15.6056 15.6056 26.4861 26.4861 occupation numbers 1.0000 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 = 0.1111 0.2750 0.6124 ( 905 PWs) bands (ev): 1.4207 1.4207 1.5266 1.5266 3.1094 3.1094 3.3027 3.3027 3.6563 3.6563 7.6847 7.6847 10.1973 10.1973 12.5272 12.5272 15.2780 15.2780 26.7307 26.7307 occupation numbers 1.0000 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 = 0.1111 0.2750-0.0680 ( 912 PWs) bands (ev): 1.4562 1.4562 1.4790 1.4790 2.5753 2.5753 3.2214 3.2214 3.3881 3.3881 3.6880 3.6880 15.9763 15.9763 18.6079 18.6079 19.5987 19.5987 21.8196 21.8196 occupation numbers 1.0000 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 = 0.1111 0.3928 0.2722 ( 911 PWs) bands (ev): 1.3810 1.3810 1.4280 1.4280 3.1007 3.1007 3.2478 3.2478 3.7562 3.7562 5.5635 5.5635 10.8872 10.8872 16.1221 16.1221 18.4363 18.4363 22.7864 22.7864 occupation numbers 1.0000 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 = 0.1111 0.3928 0.4082 ( 901 PWs) bands (ev): 1.4061 1.4061 1.4467 1.4467 3.1516 3.1516 3.2433 3.2433 3.7221 3.7221 6.8806 6.8806 9.8118 9.8118 14.6471 14.6471 16.2843 16.2843 25.4147 25.4147 occupation numbers 1.0000 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 = 0.1111 0.3928 0.5443 ( 905 PWs) bands (ev): 1.4207 1.4207 1.5266 1.5266 3.1094 3.1094 3.3027 3.3027 3.6563 3.6563 7.6847 7.6847 10.1973 10.1973 12.5272 12.5272 15.2780 15.2780 26.7307 26.7307 occupation numbers 1.0000 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 = 0.1111 0.3928-0.1361 ( 911 PWs) bands (ev): 1.4386 1.4386 1.4476 1.4476 3.0142 3.0142 3.2738 3.2738 3.6521 3.6521 4.6555 4.6555 12.6092 12.6092 17.2053 17.2053 18.4950 18.4950 22.7066 22.7066 occupation numbers 1.0000 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 = 0.1111 0.3928-0.0000 ( 911 PWs) bands (ev): 1.4554 1.4554 1.5055 1.5055 2.9729 2.9729 3.3129 3.3129 3.4751 3.4751 4.4066 4.4066 14.0432 14.0432 16.1375 16.1375 19.2278 19.2278 21.2888 21.2888 occupation numbers 1.0000 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 = 0.1111 0.5107 0.3402 ( 902 PWs) bands (ev): 1.3626 1.3626 1.4121 1.4121 3.1263 3.1263 3.2703 3.2703 3.8562 3.8562 7.4109 7.4109 8.5091 8.5091 15.7142 15.7142 18.1133 18.1133 22.7236 22.7236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5834 0.5834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5107 0.4763 ( 901 PWs) bands (ev): 1.4061 1.4061 1.4467 1.4467 3.1516 3.1516 3.2433 3.2433 3.7221 3.7221 6.8806 6.8806 9.8118 9.8118 14.6471 14.6471 16.2843 16.2843 25.4149 25.4150 occupation numbers 1.0000 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 = 0.1111 0.5107 0.6124 ( 902 PWs) bands (ev): 1.4212 1.4212 1.5036 1.5036 3.0765 3.0765 3.3019 3.3019 3.6228 3.6228 6.6226 6.6226 11.0466 11.0466 13.5207 13.5207 15.6056 15.6056 26.4861 26.4861 occupation numbers 1.0000 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 = 0.1111 0.5107-0.2041 ( 907 PWs) bands (ev): 1.3923 1.3923 1.4324 1.4324 3.0518 3.0518 3.3049 3.3049 3.8404 3.8404 6.6477 6.6477 9.5369 9.5369 16.3978 16.3978 17.9425 17.9425 23.1297 23.1297 occupation numbers 1.0000 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 = 0.1111 0.5107-0.0680 ( 906 PWs) bands (ev): 1.4326 1.4326 1.5026 1.5026 3.0123 3.0123 3.3649 3.3649 3.6603 3.6603 6.0485 6.0485 11.3664 11.3664 14.6283 14.6283 18.7954 18.7954 22.0734 22.0734 occupation numbers 1.0000 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 = 0.1111-0.4321-0.2041 ( 911 PWs) bands (ev): 1.3810 1.3810 1.4280 1.4280 3.1007 3.1007 3.2478 3.2478 3.7562 3.7562 5.5635 5.5635 10.8872 10.8872 16.1221 16.1221 18.4363 18.4363 22.7864 22.7864 occupation numbers 1.0000 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 = 0.1111-0.4321-0.0680 ( 906 PWs) bands (ev): 1.4173 1.4173 1.4601 1.4601 2.9993 2.9993 3.2781 3.2781 3.5735 3.5735 5.1119 5.1119 12.4044 12.4044 15.6112 15.6112 16.8597 16.8597 25.4824 25.4824 occupation numbers 1.0000 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 = 0.1111-0.4321 0.3402 ( 907 PWs) bands (ev): 1.3923 1.3923 1.4324 1.4324 3.0518 3.0518 3.3049 3.3049 3.8404 3.8404 6.6477 6.6477 9.5369 9.5369 16.3978 16.3978 17.9425 17.9425 23.1297 23.1297 occupation numbers 1.0000 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 = 0.1111-0.4321-0.7485 ( 906 PWs) bands (ev): 1.4181 1.4181 1.4961 1.4961 3.0069 3.0069 3.3737 3.3737 3.7632 3.7632 7.6985 7.6985 9.2876 9.2876 14.1746 14.1746 18.5771 18.5771 22.8031 22.8031 occupation numbers 1.0000 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 = 0.1111-0.4321-0.6124 ( 910 PWs) bands (ev): 1.4334 1.4334 1.5300 1.5300 2.9860 2.9860 3.4816 3.4816 3.6416 3.6416 7.6839 7.6839 10.5814 10.5814 12.1906 12.1906 19.4257 19.4257 22.2276 22.2276 occupation numbers 1.0000 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 = 0.1111-0.3143-0.1361 ( 912 PWs) bands (ev): 1.4095 1.4095 1.4606 1.4606 2.8405 2.8405 3.2585 3.2585 3.5226 3.5226 4.0214 4.0214 14.0974 14.0974 17.2733 17.2733 19.3613 19.3613 22.9947 22.9947 occupation numbers 1.0000 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 = 0.1111-0.3143 0.0000 ( 920 PWs) bands (ev): 1.4291 1.4291 1.4560 1.4560 2.6486 2.6486 3.3288 3.3288 3.3749 3.3749 3.9493 3.9493 15.0122 15.0122 17.4682 17.4682 18.1440 18.1440 24.8830 25.1752 occupation numbers 1.0000 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 = 0.1111-0.3143 0.2722 ( 911 PWs) bands (ev): 1.4386 1.4386 1.4476 1.4476 3.0142 3.0142 3.2738 3.2738 3.6521 3.6521 4.6555 4.6555 12.6092 12.6092 17.2053 17.2053 18.4950 18.4950 22.7066 22.7066 occupation numbers 1.0000 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 = 0.1111-0.3143 0.4082 ( 906 PWs) bands (ev): 1.4326 1.4326 1.5026 1.5026 3.0123 3.0123 3.3649 3.3649 3.6603 3.6603 6.0485 6.0485 11.3664 11.3664 14.6283 14.6283 18.7954 18.7954 22.0734 22.0734 occupation numbers 1.0000 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 = 0.1111-0.3143-0.6804 ( 910 PWs) bands (ev): 1.4334 1.4334 1.5300 1.5300 2.9860 2.9860 3.4816 3.4816 3.6416 3.6416 7.6839 7.6839 10.5814 10.5814 12.1906 12.1906 19.4257 19.4257 22.2276 22.2276 occupation numbers 1.0000 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 = 0.1111-0.1964-0.0680 ( 918 PWs) bands (ev): 1.4261 1.4261 1.4587 1.4587 2.1077 2.1077 3.1675 3.1675 3.3924 3.3924 3.5937 3.5937 17.1971 17.1971 19.2397 19.2397 20.7379 20.7379 23.1939 23.1939 occupation numbers 1.0000 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 = 0.1111-0.1964 0.2041 ( 912 PWs) bands (ev): 1.4562 1.4562 1.4790 1.4790 2.5753 2.5753 3.2214 3.2214 3.3881 3.3881 3.6880 3.6880 15.9763 15.9763 18.6079 18.6079 19.5987 19.5987 21.8196 21.8196 occupation numbers 1.0000 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 = 0.1111-0.1964 0.3402 ( 911 PWs) bands (ev): 1.4554 1.4554 1.5055 1.5055 2.9729 2.9729 3.3129 3.3129 3.4751 3.4751 4.4066 4.4066 14.0432 14.0432 16.1375 16.1375 19.2278 19.2278 21.2888 21.2888 occupation numbers 1.0000 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 = 0.1111-0.1964 0.4763 ( 906 PWs) bands (ev): 1.4326 1.4326 1.5026 1.5026 3.0123 3.0123 3.3649 3.3649 3.6603 3.6603 6.0485 6.0485 11.3664 11.3664 14.6283 14.6283 18.7954 18.7954 22.0734 22.0734 occupation numbers 1.0000 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 = 0.1111-0.1964-0.6124 ( 906 PWs) bands (ev): 1.4181 1.4181 1.4961 1.4961 3.0069 3.0069 3.3737 3.3737 3.7632 3.7632 7.6985 7.6985 9.2876 9.2876 14.1746 14.1746 18.5771 18.5771 22.8031 22.8031 occupation numbers 1.0000 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 = 0.1111-0.0786-0.0000 ( 931 PWs) bands (ev): 1.4113 1.4113 1.4424 1.4424 1.5714 1.5714 3.0710 3.0710 3.4481 3.4481 3.5150 3.5150 19.1990 19.1990 21.5047 21.5047 22.5169 22.5169 22.9645 22.9646 occupation numbers 1.0000 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 = 0.1111-0.0786 0.1361 ( 927 PWs) bands (ev): 1.4519 1.4519 1.4640 1.4640 1.8206 1.8206 3.1023 3.1023 3.4164 3.4164 3.5391 3.5391 18.5467 18.5467 20.5907 20.5907 21.2737 21.2737 21.6480 21.6480 occupation numbers 1.0000 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 = 0.1111-0.0786 0.2722 ( 912 PWs) bands (ev): 1.4562 1.4562 1.4790 1.4790 2.5753 2.5753 3.2214 3.2214 3.3881 3.3881 3.6880 3.6880 15.9763 15.9763 18.6079 18.6079 19.5987 19.5987 21.8196 21.8196 occupation numbers 1.0000 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 = 0.1111-0.0786 0.4082 ( 911 PWs) bands (ev): 1.4386 1.4386 1.4476 1.4476 3.0142 3.0142 3.2738 3.2738 3.6521 3.6521 4.6555 4.6555 12.6092 12.6092 17.2053 17.2053 18.4950 18.4950 22.7066 22.7066 occupation numbers 1.0000 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 = 0.1111-0.0786 0.5443 ( 907 PWs) bands (ev): 1.3923 1.3923 1.4324 1.4324 3.0518 3.0518 3.3049 3.3049 3.8404 3.8404 6.6477 6.6477 9.5369 9.5369 16.3978 16.3978 17.9425 17.9425 23.1297 23.1297 occupation numbers 1.0000 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 = 0.2222 0.0786 0.1361 ( 921 PWs) bands (ev): 1.4091 1.4091 1.4503 1.4503 2.3902 2.3902 3.2022 3.2022 3.4333 3.4333 3.6063 3.6063 15.9046 15.9046 19.4699 19.4699 20.7610 20.7610 22.3680 22.3680 occupation numbers 1.0000 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 = 0.2222 0.0786 0.2722 ( 912 PWs) bands (ev): 1.4095 1.4095 1.4606 1.4606 2.8405 2.8405 3.2585 3.2585 3.5226 3.5226 4.0214 4.0214 14.0974 14.0974 17.2733 17.2733 19.3613 19.3613 22.9947 22.9947 occupation numbers 1.0000 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 = 0.2222 0.0786 0.4082 ( 906 PWs) bands (ev): 1.3966 1.3966 1.4986 1.4986 3.0407 3.0407 3.2746 3.2746 3.6001 3.6001 5.3255 5.3255 12.2259 12.2259 14.6410 14.6410 18.4394 18.4394 23.6630 23.6630 occupation numbers 1.0000 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 = 0.2222 0.0786 0.5443 ( 898 PWs) bands (ev): 1.3851 1.3851 1.5118 1.5118 3.1129 3.1129 3.2788 3.2788 3.7010 3.7010 7.0882 7.0882 10.0842 10.0842 13.3119 13.3119 17.9508 17.9508 23.7281 23.7281 occupation numbers 1.0000 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 = 0.2222 0.0786-0.0000 ( 918 PWs) bands (ev): 1.4261 1.4261 1.4587 1.4587 2.1077 2.1077 3.1675 3.1675 3.3924 3.3924 3.5937 3.5937 17.1971 17.1971 19.2397 19.2397 20.7379 20.7379 23.1939 23.1940 occupation numbers 1.0000 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 = 0.2222 0.1964 0.2041 ( 912 PWs) bands (ev): 1.4095 1.4095 1.4606 1.4606 2.8405 2.8405 3.2585 3.2585 3.5226 3.5226 4.0214 4.0214 14.0974 14.0974 17.2733 17.2733 19.3613 19.3613 22.9947 22.9947 occupation numbers 1.0000 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 = 0.2222 0.1964 0.3402 ( 906 PWs) bands (ev): 1.4173 1.4173 1.4601 1.4601 2.9993 2.9993 3.2781 3.2781 3.5735 3.5735 5.1119 5.1119 12.4044 12.4044 15.6112 15.6112 16.8597 16.8597 25.4824 25.4824 occupation numbers 1.0000 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 = 0.2222 0.1964 0.4763 ( 902 PWs) bands (ev): 1.4212 1.4212 1.5036 1.5036 3.0765 3.0765 3.3019 3.3019 3.6228 3.6228 6.6226 6.6226 11.0466 11.0466 13.5207 13.5207 15.6056 15.6056 26.4861 26.4861 occupation numbers 1.0000 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 = 0.2222 0.1964 0.6124 ( 905 PWs) bands (ev): 1.4207 1.4207 1.5266 1.5266 3.1094 3.1094 3.3027 3.3027 3.6563 3.6563 7.6847 7.6847 10.1973 10.1973 12.5272 12.5272 15.2780 15.2780 26.7307 26.7307 occupation numbers 1.0000 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 = 0.2222 0.1964-0.0680 ( 912 PWs) bands (ev): 1.4562 1.4562 1.4790 1.4790 2.5753 2.5753 3.2214 3.2214 3.3881 3.3881 3.6880 3.6880 15.9763 15.9763 18.6079 18.6079 19.5987 19.5987 21.8196 21.8196 occupation numbers 1.0000 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 = 0.2222 0.3143 0.2722 ( 906 PWs) bands (ev): 1.3966 1.3966 1.4986 1.4986 3.0407 3.0407 3.2746 3.2746 3.6001 3.6001 5.3255 5.3255 12.2259 12.2259 14.6410 14.6410 18.4394 18.4394 23.6630 23.6630 occupation numbers 1.0000 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 = 0.2222 0.3143 0.4082 ( 902 PWs) bands (ev): 1.4212 1.4212 1.5036 1.5036 3.0765 3.0765 3.3019 3.3019 3.6228 3.6228 6.6226 6.6226 11.0466 11.0466 13.5207 13.5207 15.6056 15.6056 26.4861 26.4861 occupation numbers 1.0000 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 = 0.2222 0.3143 0.5443 ( 910 PWs) bands (ev): 1.4776 1.4776 1.5156 1.5156 3.0242 3.0242 3.4273 3.4273 3.5812 3.5812 7.6731 7.6731 10.9751 10.9751 12.7410 12.7410 13.3158 13.3158 29.3416 29.3419 occupation numbers 1.0000 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 = 0.2222 0.3143-0.1361 ( 911 PWs) bands (ev): 1.4554 1.4554 1.5055 1.5055 2.9729 2.9729 3.3129 3.3129 3.4751 3.4751 4.4066 4.4066 14.0432 14.0432 16.1375 16.1375 19.2278 19.2278 21.2888 21.2888 occupation numbers 1.0000 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 = 0.2222 0.3143-0.0000 ( 912 PWs) bands (ev): 1.5046 1.5046 1.5171 1.5171 3.0023 3.0023 3.2466 3.2466 3.3740 3.3740 4.1257 4.1257 15.6417 15.6417 17.0581 17.0581 17.8831 17.8831 19.7939 19.7939 occupation numbers 1.0000 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 = 0.2222 0.4321 0.3402 ( 898 PWs) bands (ev): 1.3851 1.3851 1.5118 1.5118 3.1129 3.1129 3.2788 3.2788 3.7010 3.7010 7.0882 7.0882 10.0842 10.0842 13.3119 13.3119 17.9508 17.9508 23.7281 23.7281 occupation numbers 1.0000 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 = 0.2222 0.4321 0.4763 ( 905 PWs) bands (ev): 1.4207 1.4207 1.5266 1.5266 3.1094 3.1094 3.3027 3.3027 3.6563 3.6563 7.6847 7.6847 10.1973 10.1973 12.5272 12.5272 15.2780 15.2780 26.7307 26.7307 occupation numbers 1.0000 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 = 0.2222 0.4321 0.6124 ( 910 PWs) bands (ev): 1.4776 1.4776 1.5156 1.5156 3.0242 3.0242 3.4273 3.4273 3.5812 3.5812 7.6731 7.6731 10.9751 10.9751 12.7410 12.7410 13.3158 13.3158 29.3416 29.3425 occupation numbers 1.0000 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 = 0.2222 0.4321-0.2041 ( 906 PWs) bands (ev): 1.4326 1.4326 1.5026 1.5026 3.0123 3.0123 3.3649 3.3649 3.6603 3.6603 6.0485 6.0485 11.3664 11.3664 14.6283 14.6283 18.7954 18.7954 22.0734 22.0734 occupation numbers 1.0000 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 = 0.2222 0.4321-0.0680 ( 911 PWs) bands (ev): 1.4882 1.4882 1.5221 1.5221 3.0580 3.0580 3.3510 3.3510 3.5518 3.5518 5.3956 5.3956 13.2407 13.2407 15.7385 15.7385 17.0198 17.0198 20.0146 20.0146 occupation numbers 1.0000 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 = 0.2222 0.5500 0.4082 ( 898 PWs) bands (ev): 1.3851 1.3851 1.5118 1.5118 3.1129 3.1129 3.2788 3.2788 3.7010 3.7010 7.0882 7.0882 10.0842 10.0842 13.3119 13.3119 17.9508 17.9508 23.7281 23.7281 occupation numbers 1.0000 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 = 0.2222 0.5500 0.5443 ( 902 PWs) bands (ev): 1.4212 1.4212 1.5036 1.5036 3.0765 3.0765 3.3019 3.3019 3.6228 3.6228 6.6226 6.6226 11.0466 11.0466 13.5207 13.5207 15.6056 15.6056 26.4861 26.4861 occupation numbers 1.0000 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 = 0.2222 0.5500 0.9526 ( 906 PWs) bands (ev): 1.4181 1.4181 1.4961 1.4961 3.0069 3.0069 3.3737 3.3737 3.7632 3.7632 7.6985 7.6985 9.2876 9.2876 14.1746 14.1746 18.5771 18.5771 22.8031 22.8031 occupation numbers 1.0000 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 = 0.2222 0.5500-0.1361 ( 910 PWs) bands (ev): 1.4524 1.4524 1.5113 1.5113 3.0034 3.0034 3.3973 3.3973 3.7511 3.7511 7.2924 7.2924 10.4311 10.4311 14.9514 14.9514 16.7698 16.7698 21.3933 21.3933 occupation numbers 1.0000 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 = 0.2222 0.5500-0.0000 ( 905 PWs) bands (ev): 1.4687 1.4687 1.5156 1.5156 3.0368 3.0368 3.4356 3.4356 3.6878 3.6878 6.9930 6.9930 11.9225 11.9225 13.6437 13.6437 17.2541 17.2541 19.8877 19.8877 occupation numbers 1.0000 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 = 0.2222-0.3928-0.1361 ( 906 PWs) bands (ev): 1.3966 1.3966 1.4986 1.4986 3.0407 3.0407 3.2746 3.2746 3.6001 3.6001 5.3255 5.3255 12.2259 12.2259 14.6410 14.6410 18.4394 18.4394 23.6630 23.6630 occupation numbers 1.0000 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 = 0.2222-0.3928 0.0000 ( 906 PWs) bands (ev): 1.4173 1.4173 1.4601 1.4601 2.9993 2.9993 3.2781 3.2781 3.5735 3.5735 5.1119 5.1119 12.4044 12.4044 15.6112 15.6112 16.8597 16.8597 25.4824 25.4824 occupation numbers 1.0000 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 = 0.2222-0.3928 0.2722 ( 906 PWs) bands (ev): 1.4326 1.4326 1.5026 1.5026 3.0123 3.0123 3.3649 3.3649 3.6603 3.6603 6.0485 6.0485 11.3664 11.3664 14.6283 14.6283 18.7954 18.7954 22.0734 22.0734 occupation numbers 1.0000 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 = 0.2222-0.3928 0.4082 ( 910 PWs) bands (ev): 1.4524 1.4524 1.5113 1.5113 3.0034 3.0034 3.3973 3.3973 3.7511 3.7511 7.2924 7.2924 10.4311 10.4311 14.9514 14.9514 16.7698 16.7698 21.3933 21.3933 occupation numbers 1.0000 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 = 0.2222-0.3928-0.6804 ( 910 PWs) bands (ev): 1.4604 1.4604 1.4990 1.4990 3.0101 3.0101 3.4860 3.4860 3.7599 3.7599 8.3743 8.3743 10.5298 10.5298 12.8394 12.8394 17.5077 17.5077 20.7891 20.7891 occupation numbers 1.0000 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 = 0.2222-0.2750-0.0680 ( 912 PWs) bands (ev): 1.4095 1.4095 1.4606 1.4606 2.8405 2.8405 3.2585 3.2585 3.5226 3.5226 4.0214 4.0214 14.0974 14.0974 17.2733 17.2733 19.3613 19.3613 22.9947 22.9947 occupation numbers 1.0000 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 = 0.2222-0.2750 0.2041 ( 911 PWs) bands (ev): 1.4554 1.4554 1.5055 1.5055 2.9729 2.9729 3.3129 3.3129 3.4751 3.4751 4.4066 4.4066 14.0432 14.0432 16.1375 16.1375 19.2278 19.2278 21.2888 21.2888 occupation numbers 1.0000 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 = 0.2222-0.2750 0.3402 ( 911 PWs) bands (ev): 1.4882 1.4882 1.5221 1.5221 3.0580 3.0580 3.3510 3.3510 3.5518 3.5518 5.3956 5.3956 13.2407 13.2407 15.7385 15.7385 17.0198 17.0198 20.0146 20.0146 occupation numbers 1.0000 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 = 0.2222-0.2750 0.4763 ( 905 PWs) bands (ev): 1.4687 1.4687 1.5156 1.5156 3.0368 3.0368 3.4356 3.4356 3.6878 3.6878 6.9930 6.9930 11.9225 11.9225 13.6437 13.6437 17.2541 17.2541 19.8877 19.8877 occupation numbers 1.0000 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 = 0.2222-0.2750-0.6124 ( 910 PWs) bands (ev): 1.4604 1.4604 1.4990 1.4990 3.0101 3.0101 3.4860 3.4860 3.7599 3.7599 8.3743 8.3743 10.5298 10.5298 12.8394 12.8394 17.5077 17.5077 20.7891 20.7891 occupation numbers 1.0000 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 = 0.2222-0.1571-0.0000 ( 921 PWs) bands (ev): 1.4091 1.4091 1.4503 1.4503 2.3902 2.3902 3.2022 3.2022 3.4333 3.4333 3.6063 3.6063 15.9046 15.9046 19.4699 19.4699 20.7610 20.7610 22.3680 22.3680 occupation numbers 1.0000 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 = 0.2222-0.1571 0.1361 ( 912 PWs) bands (ev): 1.4562 1.4562 1.4790 1.4790 2.5753 2.5753 3.2214 3.2214 3.3881 3.3881 3.6880 3.6880 15.9763 15.9763 18.6079 18.6079 19.5987 19.5987 21.8196 21.8196 occupation numbers 1.0000 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 = 0.2222-0.1571 0.2722 ( 912 PWs) bands (ev): 1.5046 1.5046 1.5171 1.5171 3.0023 3.0023 3.2466 3.2466 3.3740 3.3740 4.1257 4.1257 15.6417 15.6417 17.0581 17.0581 17.8831 17.8831 19.7939 19.7939 occupation numbers 1.0000 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 = 0.2222-0.1571 0.4082 ( 911 PWs) bands (ev): 1.4882 1.4882 1.5221 1.5221 3.0580 3.0580 3.3510 3.3510 3.5518 3.5518 5.3956 5.3956 13.2407 13.2407 15.7385 15.7385 17.0198 17.0198 20.0146 20.0146 occupation numbers 1.0000 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 = 0.2222-0.1571 0.5443 ( 910 PWs) bands (ev): 1.4524 1.4524 1.5113 1.5113 3.0034 3.0034 3.3973 3.3973 3.7511 3.7511 7.2924 7.2924 10.4311 10.4311 14.9514 14.9514 16.7698 16.7698 21.3933 21.3933 occupation numbers 1.0000 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 = 0.2222-0.0393 0.0680 ( 918 PWs) bands (ev): 1.4261 1.4261 1.4587 1.4587 2.1077 2.1077 3.1675 3.1675 3.3924 3.3924 3.5937 3.5937 17.1971 17.1971 19.2397 19.2397 20.7379 20.7379 23.1939 23.1939 occupation numbers 1.0000 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 = 0.2222-0.0393 0.2041 ( 912 PWs) bands (ev): 1.4562 1.4562 1.4790 1.4790 2.5753 2.5753 3.2214 3.2214 3.3881 3.3881 3.6880 3.6880 15.9763 15.9763 18.6079 18.6079 19.5987 19.5987 21.8196 21.8196 occupation numbers 1.0000 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 = 0.2222-0.0393 0.3402 ( 911 PWs) bands (ev): 1.4554 1.4554 1.5055 1.5055 2.9729 2.9729 3.3129 3.3129 3.4751 3.4751 4.4066 4.4066 14.0432 14.0432 16.1375 16.1375 19.2278 19.2278 21.2888 21.2888 occupation numbers 1.0000 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 = 0.2222-0.0393 0.4763 ( 906 PWs) bands (ev): 1.4326 1.4326 1.5026 1.5026 3.0123 3.0123 3.3649 3.3649 3.6603 3.6603 6.0485 6.0485 11.3664 11.3664 14.6283 14.6283 18.7954 18.7954 22.0734 22.0734 occupation numbers 1.0000 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 = 0.2222-0.0393 0.6124 ( 906 PWs) bands (ev): 1.4181 1.4181 1.4961 1.4961 3.0069 3.0069 3.3737 3.3737 3.7632 3.7632 7.6985 7.6985 9.2876 9.2876 14.1746 14.1746 18.5771 18.5771 22.8031 22.8031 occupation numbers 1.0000 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 0.1179 0.2041 ( 905 PWs) bands (ev): 1.3798 1.3798 1.4121 1.4121 3.0477 3.0477 3.2186 3.2186 3.7629 3.7629 4.3730 4.3730 12.3719 12.3719 17.9833 17.9833 19.4008 19.4008 22.0658 22.0658 occupation numbers 1.0000 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 0.1179 0.3402 ( 911 PWs) bands (ev): 1.3810 1.3810 1.4280 1.4280 3.1007 3.1007 3.2478 3.2478 3.7562 3.7562 5.5635 5.5635 10.8872 10.8872 16.1221 16.1221 18.4363 18.4363 22.7864 22.7864 occupation numbers 1.0000 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 0.1179 0.4763 ( 898 PWs) bands (ev): 1.3851 1.3851 1.5118 1.5118 3.1129 3.1129 3.2788 3.2788 3.7010 3.7010 7.0882 7.0882 10.0842 10.0842 13.3119 13.3119 17.9508 17.9508 23.7281 23.7281 occupation numbers 1.0000 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 0.1179 0.6124 ( 901 PWs) bands (ev): 1.3886 1.3886 1.5554 1.5554 3.1224 3.1224 3.2933 3.2933 3.6719 3.6719 7.8830 7.8830 10.5918 10.5918 11.2413 11.2413 17.8029 17.8029 24.7802 24.7802 occupation numbers 1.0000 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 0.1179-0.0680 ( 912 PWs) bands (ev): 1.4095 1.4095 1.4606 1.4606 2.8405 2.8405 3.2585 3.2585 3.5226 3.5226 4.0214 4.0214 14.0974 14.0974 17.2733 17.2733 19.3613 19.3613 22.9947 22.9947 occupation numbers 1.0000 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 0.2357 0.2722 ( 911 PWs) bands (ev): 1.3810 1.3810 1.4280 1.4280 3.1007 3.1007 3.2478 3.2478 3.7562 3.7562 5.5635 5.5635 10.8872 10.8872 16.1221 16.1221 18.4363 18.4363 22.7864 22.7864 occupation numbers 1.0000 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 0.2357 0.4082 ( 901 PWs) bands (ev): 1.4061 1.4061 1.4467 1.4467 3.1516 3.1516 3.2433 3.2433 3.7221 3.7221 6.8806 6.8806 9.8118 9.8118 14.6471 14.6471 16.2843 16.2843 25.4147 25.4149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2357 0.5443 ( 905 PWs) bands (ev): 1.4207 1.4207 1.5266 1.5266 3.1094 3.1094 3.3027 3.3027 3.6563 3.6563 7.6847 7.6847 10.1973 10.1973 12.5272 12.5272 15.2780 15.2780 26.7307 26.7307 occupation numbers 1.0000 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 0.2357-0.1361 ( 911 PWs) bands (ev): 1.4386 1.4386 1.4476 1.4476 3.0142 3.0142 3.2738 3.2738 3.6521 3.6521 4.6555 4.6555 12.6092 12.6092 17.2053 17.2053 18.4950 18.4950 22.7066 22.7066 occupation numbers 1.0000 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 0.2357-0.0000 ( 911 PWs) bands (ev): 1.4554 1.4554 1.5055 1.5055 2.9729 2.9729 3.3129 3.3129 3.4751 3.4751 4.4066 4.4066 14.0432 14.0432 16.1375 16.1375 19.2278 19.2278 21.2888 21.2888 occupation numbers 1.0000 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 0.3536 0.3402 ( 898 PWs) bands (ev): 1.3851 1.3851 1.5118 1.5118 3.1129 3.1129 3.2788 3.2788 3.7010 3.7010 7.0882 7.0882 10.0842 10.0842 13.3119 13.3119 17.9508 17.9508 23.7281 23.7281 occupation numbers 1.0000 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 0.3536 0.4763 ( 905 PWs) bands (ev): 1.4207 1.4207 1.5266 1.5266 3.1094 3.1094 3.3027 3.3027 3.6563 3.6563 7.6847 7.6847 10.1973 10.1973 12.5272 12.5272 15.2780 15.2780 26.7307 26.7307 occupation numbers 1.0000 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 0.3536 0.6124 ( 910 PWs) bands (ev): 1.4776 1.4776 1.5156 1.5156 3.0242 3.0242 3.4273 3.4273 3.5812 3.5812 7.6731 7.6731 10.9751 10.9751 12.7410 12.7410 13.3158 13.3158 29.3417 29.3849 occupation numbers 1.0000 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 0.3536-0.2041 ( 906 PWs) bands (ev): 1.4326 1.4326 1.5026 1.5026 3.0123 3.0123 3.3649 3.3649 3.6603 3.6603 6.0485 6.0485 11.3664 11.3664 14.6283 14.6283 18.7954 18.7954 22.0734 22.0734 occupation numbers 1.0000 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 0.3536-0.0680 ( 911 PWs) bands (ev): 1.4882 1.4882 1.5221 1.5221 3.0580 3.0580 3.3510 3.3510 3.5518 3.5518 5.3956 5.3956 13.2407 13.2407 15.7385 15.7385 17.0198 17.0198 20.0146 20.0146 occupation numbers 1.0000 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 0.4714 0.4082 ( 901 PWs) bands (ev): 1.3886 1.3886 1.5554 1.5554 3.1224 3.1224 3.2933 3.2933 3.6719 3.6719 7.8830 7.8830 10.5918 10.5918 11.2413 11.2413 17.8029 17.8029 24.7802 24.7802 occupation numbers 1.0000 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 0.4714 0.5443 ( 905 PWs) bands (ev): 1.4207 1.4207 1.5266 1.5266 3.1094 3.1094 3.3027 3.3027 3.6563 3.6563 7.6847 7.6847 10.1973 10.1973 12.5272 12.5272 15.2780 15.2780 26.7307 26.7307 occupation numbers 1.0000 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 0.4714 0.9526 ( 910 PWs) bands (ev): 1.4334 1.4334 1.5300 1.5300 2.9860 2.9860 3.4816 3.4816 3.6416 3.6416 7.6839 7.6839 10.5814 10.5814 12.1906 12.1906 19.4257 19.4257 22.2276 22.2276 occupation numbers 1.0000 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 0.4714-0.1361 ( 905 PWs) bands (ev): 1.4687 1.4687 1.5156 1.5156 3.0368 3.0368 3.4356 3.4356 3.6878 3.6878 6.9930 6.9930 11.9225 11.9225 13.6437 13.6437 17.2541 17.2541 19.8877 19.8877 occupation numbers 1.0000 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 0.4714-0.0000 ( 916 PWs) bands (ev): 1.4663 1.4663 1.5191 1.5191 3.2232 3.2232 3.2696 3.2696 3.7122 3.7122 6.6657 6.6657 13.4849 13.4849 14.6616 14.6616 15.0588 15.0588 18.7078 18.7078 occupation numbers 1.0000 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 0.5893 0.4763 ( 898 PWs) bands (ev): 1.3851 1.3851 1.5118 1.5118 3.1129 3.1129 3.2788 3.2788 3.7010 3.7010 7.0882 7.0882 10.0842 10.0842 13.3119 13.3119 17.9508 17.9508 23.7281 23.7281 occupation numbers 1.0000 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 0.5893 0.6124 ( 901 PWs) bands (ev): 1.4061 1.4061 1.4467 1.4467 3.1516 3.1516 3.2433 3.2433 3.7221 3.7221 6.8806 6.8806 9.8118 9.8118 14.6471 14.6471 16.2843 16.2843 25.4150 25.4150 occupation numbers 1.0000 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 0.5893 0.8845 ( 910 PWs) bands (ev): 1.4334 1.4334 1.5300 1.5300 2.9860 2.9860 3.4816 3.4816 3.6416 3.6416 7.6839 7.6839 10.5814 10.5814 12.1906 12.1906 19.4257 19.4257 22.2276 22.2276 occupation numbers 1.0000 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 0.5893 1.0206 ( 910 PWs) bands (ev): 1.4604 1.4604 1.4990 1.4990 3.0101 3.0101 3.4860 3.4860 3.7599 3.7599 8.3743 8.3743 10.5298 10.5298 12.8394 12.8394 17.5077 17.5077 20.7891 20.7891 occupation numbers 1.0000 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 0.5893-0.0680 ( 899 PWs) bands (ev): 1.4315 1.4315 1.4732 1.4732 3.1666 3.1666 3.4040 3.4040 3.8694 3.8694 8.3766 8.3766 11.6106 11.6106 13.6641 13.6641 15.2517 15.2517 19.0414 19.0414 occupation numbers 1.0000 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 = 0.3333-0.3536-0.0680 ( 911 PWs) bands (ev): 1.3810 1.3810 1.4280 1.4280 3.1007 3.1007 3.2478 3.2478 3.7562 3.7562 5.5635 5.5635 10.8872 10.8872 16.1221 16.1221 18.4363 18.4363 22.7864 22.7864 occupation numbers 1.0000 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 = 0.3333-0.3536 0.2041 ( 906 PWs) bands (ev): 1.4326 1.4326 1.5026 1.5026 3.0123 3.0123 3.3649 3.3649 3.6603 3.6603 6.0485 6.0485 11.3664 11.3664 14.6283 14.6283 18.7954 18.7954 22.0734 22.0734 occupation numbers 1.0000 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 = 0.3333-0.3536 0.3402 ( 905 PWs) bands (ev): 1.4687 1.4687 1.5156 1.5156 3.0368 3.0368 3.4356 3.4356 3.6878 3.6878 6.9930 6.9930 11.9225 11.9225 13.6437 13.6437 17.2541 17.2541 19.8877 19.8877 occupation numbers 1.0000 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 = 0.3333-0.3536 0.4763 ( 899 PWs) bands (ev): 1.4315 1.4315 1.4732 1.4732 3.1666 3.1666 3.4040 3.4040 3.8694 3.8694 8.3766 8.3766 11.6106 11.6106 13.6641 13.6641 15.2517 15.2517 19.0414 19.0414 occupation numbers 1.0000 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 = 0.3333-0.3536-0.6124 ( 895 PWs) bands (ev): 1.4188 1.4188 1.4309 1.4309 3.2013 3.2013 3.4377 3.4377 3.9478 3.9478 9.3866 9.3866 11.4915 11.4915 12.5266 12.5266 15.3743 15.3743 19.2126 19.2127 occupation numbers 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 = 0.3333-0.2357-0.0000 ( 905 PWs) bands (ev): 1.3798 1.3798 1.4121 1.4121 3.0477 3.0477 3.2186 3.2186 3.7629 3.7629 4.3730 4.3730 12.3719 12.3719 17.9833 17.9833 19.4008 19.4008 22.0658 22.0658 occupation numbers 1.0000 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 = 0.3333-0.2357 0.1361 ( 911 PWs) bands (ev): 1.4386 1.4386 1.4476 1.4476 3.0142 3.0142 3.2738 3.2738 3.6521 3.6521 4.6555 4.6555 12.6092 12.6092 17.2053 17.2053 18.4950 18.4950 22.7066 22.7066 occupation numbers 1.0000 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 = 0.3333-0.2357 0.2722 ( 911 PWs) bands (ev): 1.4882 1.4882 1.5221 1.5221 3.0580 3.0580 3.3510 3.3510 3.5518 3.5518 5.3956 5.3956 13.2407 13.2407 15.7385 15.7385 17.0198 17.0198 20.0146 20.0146 occupation numbers 1.0000 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 = 0.3333-0.2357 0.4082 ( 916 PWs) bands (ev): 1.4663 1.4663 1.5191 1.5191 3.2232 3.2232 3.2696 3.2696 3.7122 3.7122 6.6657 6.6657 13.4849 13.4849 14.6616 14.6616 15.0588 15.0588 18.7078 18.7078 occupation numbers 1.0000 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 = 0.3333-0.2357 0.5443 ( 899 PWs) bands (ev): 1.4315 1.4315 1.4732 1.4732 3.1666 3.1666 3.4040 3.4040 3.8694 3.8694 8.3766 8.3766 11.6106 11.6106 13.6641 13.6641 15.2517 15.2517 19.0414 19.0414 occupation numbers 1.0000 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 = 0.3333-0.1179 0.0680 ( 912 PWs) bands (ev): 1.4095 1.4095 1.4606 1.4606 2.8405 2.8405 3.2585 3.2585 3.5226 3.5226 4.0214 4.0214 14.0974 14.0974 17.2733 17.2733 19.3613 19.3613 22.9947 22.9947 occupation numbers 1.0000 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 = 0.3333-0.1179 0.2041 ( 911 PWs) bands (ev): 1.4554 1.4554 1.5055 1.5055 2.9729 2.9729 3.3129 3.3129 3.4751 3.4751 4.4066 4.4066 14.0432 14.0432 16.1375 16.1375 19.2278 19.2278 21.2888 21.2888 occupation numbers 1.0000 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 = 0.3333-0.1179 0.3402 ( 911 PWs) bands (ev): 1.4882 1.4882 1.5221 1.5221 3.0580 3.0580 3.3510 3.3510 3.5518 3.5518 5.3956 5.3956 13.2407 13.2407 15.7385 15.7385 17.0198 17.0198 20.0146 20.0146 occupation numbers 1.0000 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 = 0.3333-0.1179 0.4763 ( 905 PWs) bands (ev): 1.4687 1.4687 1.5156 1.5156 3.0368 3.0368 3.4356 3.4356 3.6878 3.6878 6.9930 6.9930 11.9225 11.9225 13.6437 13.6437 17.2541 17.2541 19.8877 19.8877 occupation numbers 1.0000 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 = 0.3333-0.1179 0.6124 ( 910 PWs) bands (ev): 1.4604 1.4604 1.4990 1.4990 3.0101 3.0101 3.4860 3.4860 3.7599 3.7599 8.3743 8.3743 10.5298 10.5298 12.8394 12.8394 17.5077 17.5077 20.7891 20.7891 occupation numbers 1.0000 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 = 0.3333-0.0000 0.1361 ( 912 PWs) bands (ev): 1.4095 1.4095 1.4606 1.4606 2.8405 2.8405 3.2585 3.2585 3.5226 3.5226 4.0214 4.0214 14.0974 14.0974 17.2733 17.2733 19.3613 19.3613 22.9947 22.9947 occupation numbers 1.0000 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 = 0.3333-0.0000 0.2722 ( 911 PWs) bands (ev): 1.4386 1.4386 1.4476 1.4476 3.0142 3.0142 3.2738 3.2738 3.6521 3.6521 4.6555 4.6555 12.6092 12.6092 17.2053 17.2053 18.4950 18.4950 22.7066 22.7066 occupation numbers 1.0000 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 = 0.3333-0.0000 0.4082 ( 906 PWs) bands (ev): 1.4326 1.4326 1.5026 1.5026 3.0123 3.0123 3.3649 3.3649 3.6603 3.6603 6.0485 6.0485 11.3664 11.3664 14.6283 14.6283 18.7954 18.7954 22.0734 22.0734 occupation numbers 1.0000 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 = 0.3333-0.0000 0.5443 ( 910 PWs) bands (ev): 1.4334 1.4334 1.5300 1.5300 2.9860 2.9860 3.4816 3.4816 3.6416 3.6416 7.6839 7.6839 10.5814 10.5814 12.1906 12.1906 19.4257 19.4257 22.2276 22.2276 occupation numbers 1.0000 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 = 0.3333-0.0000-0.0000 ( 920 PWs) bands (ev): 1.4291 1.4291 1.4560 1.4560 2.6486 2.6486 3.3288 3.3288 3.3749 3.3749 3.9493 3.9493 15.0122 15.0122 17.4682 17.4682 18.1440 18.1440 24.8830 25.1749 occupation numbers 1.0000 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 = 0.4444 0.1571 0.2722 ( 904 PWs) bands (ev): 1.3369 1.3369 1.3827 1.3827 3.1289 3.1289 3.2651 3.2651 3.9144 3.9144 6.4088 6.4088 9.2177 9.2177 17.1294 17.1294 18.6913 18.6913 21.9614 21.9614 occupation numbers 1.0000 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 = 0.4444 0.1571 0.4082 ( 902 PWs) bands (ev): 1.3626 1.3626 1.4121 1.4121 3.1263 3.1263 3.2703 3.2703 3.8562 3.8562 7.4109 7.4109 8.5091 8.5091 15.7142 15.7142 18.1133 18.1133 22.7236 22.7236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5834 0.5834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1571 0.5443 ( 898 PWs) bands (ev): 1.3851 1.3851 1.5118 1.5118 3.1129 3.1129 3.2788 3.2788 3.7010 3.7010 7.0882 7.0882 10.0842 10.0842 13.3119 13.3119 17.9508 17.9508 23.7281 23.7281 occupation numbers 1.0000 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 = 0.4444 0.1571-0.1361 ( 911 PWs) bands (ev): 1.3810 1.3810 1.4280 1.4280 3.1007 3.1007 3.2478 3.2478 3.7562 3.7562 5.5635 5.5635 10.8872 10.8872 16.1221 16.1221 18.4363 18.4363 22.7864 22.7864 occupation numbers 1.0000 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 = 0.4444 0.1571-0.0000 ( 906 PWs) bands (ev): 1.3966 1.3966 1.4986 1.4986 3.0407 3.0407 3.2746 3.2746 3.6001 3.6001 5.3255 5.3255 12.2259 12.2259 14.6410 14.6410 18.4394 18.4394 23.6630 23.6630 occupation numbers 1.0000 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 = 0.4444 0.2750 0.3402 ( 902 PWs) bands (ev): 1.3626 1.3626 1.4121 1.4121 3.1263 3.1263 3.2703 3.2703 3.8562 3.8562 7.4109 7.4109 8.5091 8.5091 15.7142 15.7142 18.1133 18.1133 22.7236 22.7236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5834 0.5834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2750 0.4763 ( 901 PWs) bands (ev): 1.4061 1.4061 1.4467 1.4467 3.1516 3.1516 3.2433 3.2433 3.7221 3.7221 6.8806 6.8806 9.8118 9.8118 14.6471 14.6471 16.2843 16.2843 25.4150 25.4150 occupation numbers 1.0000 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 = 0.4444 0.2750 0.6124 ( 902 PWs) bands (ev): 1.4212 1.4212 1.5036 1.5036 3.0765 3.0765 3.3019 3.3019 3.6228 3.6228 6.6226 6.6226 11.0466 11.0466 13.5207 13.5207 15.6056 15.6056 26.4861 26.4861 occupation numbers 1.0000 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 = 0.4444 0.2750-0.2041 ( 907 PWs) bands (ev): 1.3923 1.3923 1.4324 1.4324 3.0518 3.0518 3.3049 3.3049 3.8404 3.8404 6.6477 6.6477 9.5369 9.5369 16.3978 16.3978 17.9425 17.9425 23.1297 23.1297 occupation numbers 1.0000 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 = 0.4444 0.2750-0.0680 ( 906 PWs) bands (ev): 1.4326 1.4326 1.5026 1.5026 3.0123 3.0123 3.3649 3.3649 3.6603 3.6603 6.0485 6.0485 11.3664 11.3664 14.6283 14.6283 18.7954 18.7954 22.0734 22.0734 occupation numbers 1.0000 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 = 0.4444 0.3928 0.4082 ( 898 PWs) bands (ev): 1.3851 1.3851 1.5118 1.5118 3.1129 3.1129 3.2788 3.2788 3.7010 3.7010 7.0882 7.0882 10.0842 10.0842 13.3119 13.3119 17.9508 17.9508 23.7281 23.7281 occupation numbers 1.0000 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 = 0.4444 0.3928 0.5443 ( 902 PWs) bands (ev): 1.4212 1.4212 1.5036 1.5036 3.0765 3.0765 3.3019 3.3019 3.6228 3.6228 6.6226 6.6226 11.0466 11.0466 13.5207 13.5207 15.6056 15.6056 26.4861 26.4861 occupation numbers 1.0000 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 = 0.4444 0.3928 0.9526 ( 906 PWs) bands (ev): 1.4181 1.4181 1.4961 1.4961 3.0069 3.0069 3.3737 3.3737 3.7632 3.7632 7.6985 7.6985 9.2876 9.2876 14.1746 14.1746 18.5771 18.5771 22.8031 22.8031 occupation numbers 1.0000 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 = 0.4444 0.3928-0.1361 ( 910 PWs) bands (ev): 1.4524 1.4524 1.5113 1.5113 3.0034 3.0034 3.3973 3.3973 3.7511 3.7511 7.2924 7.2924 10.4311 10.4311 14.9514 14.9514 16.7698 16.7698 21.3933 21.3933 occupation numbers 1.0000 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 = 0.4444 0.3928-0.0000 ( 905 PWs) bands (ev): 1.4687 1.4687 1.5156 1.5156 3.0368 3.0368 3.4356 3.4356 3.6878 3.6878 6.9930 6.9930 11.9225 11.9225 13.6437 13.6437 17.2541 17.2541 19.8877 19.8877 occupation numbers 1.0000 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 = 0.4444 0.5107 0.4763 ( 898 PWs) bands (ev): 1.3851 1.3851 1.5118 1.5118 3.1129 3.1129 3.2788 3.2788 3.7010 3.7010 7.0882 7.0882 10.0842 10.0842 13.3119 13.3119 17.9508 17.9508 23.7281 23.7281 occupation numbers 1.0000 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 = 0.4444 0.5107 0.6124 ( 901 PWs) bands (ev): 1.4061 1.4061 1.4467 1.4467 3.1516 3.1516 3.2433 3.2433 3.7221 3.7221 6.8806 6.8806 9.8118 9.8118 14.6471 14.6471 16.2843 16.2843 25.4149 25.4150 occupation numbers 1.0000 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 = 0.4444 0.5107 0.8845 ( 910 PWs) bands (ev): 1.4334 1.4334 1.5300 1.5300 2.9860 2.9860 3.4816 3.4816 3.6416 3.6416 7.6839 7.6839 10.5814 10.5814 12.1906 12.1906 19.4257 19.4257 22.2276 22.2276 occupation numbers 1.0000 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 = 0.4444 0.5107 1.0206 ( 910 PWs) bands (ev): 1.4604 1.4604 1.4990 1.4990 3.0101 3.0101 3.4860 3.4860 3.7599 3.7599 8.3743 8.3743 10.5298 10.5298 12.8394 12.8394 17.5077 17.5077 20.7891 20.7892 occupation numbers 1.0000 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 = 0.4444 0.5107-0.0680 ( 899 PWs) bands (ev): 1.4315 1.4315 1.4732 1.4732 3.1666 3.1666 3.4040 3.4040 3.8694 3.8694 8.3766 8.3766 11.6106 11.6106 13.6641 13.6641 15.2517 15.2517 19.0414 19.0414 occupation numbers 1.0000 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 = 0.4444 0.6285 0.5443 ( 902 PWs) bands (ev): 1.3626 1.3626 1.4121 1.4121 3.1263 3.1263 3.2703 3.2703 3.8562 3.8562 7.4109 7.4109 8.5091 8.5091 15.7142 15.7142 18.1133 18.1133 22.7236 22.7236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5834 0.5834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.6285 0.8165 ( 906 PWs) bands (ev): 1.4181 1.4181 1.4961 1.4961 3.0069 3.0069 3.3737 3.3737 3.7632 3.7632 7.6985 7.6985 9.2876 9.2876 14.1746 14.1746 18.5771 18.5771 22.8031 22.8031 occupation numbers 1.0000 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 = 0.4444 0.6285 0.9526 ( 910 PWs) bands (ev): 1.4604 1.4604 1.4990 1.4990 3.0101 3.0101 3.4860 3.4860 3.7599 3.7599 8.3743 8.3743 10.5298 10.5298 12.8394 12.8394 17.5077 17.5077 20.7891 20.7891 occupation numbers 1.0000 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 = 0.4444 0.6285 1.0887 ( 895 PWs) bands (ev): 1.4188 1.4188 1.4309 1.4309 3.2013 3.2013 3.4377 3.4377 3.9478 3.9478 9.3866 9.3866 11.4915 11.4915 12.5266 12.5266 15.3743 15.3743 19.2126 19.2127 occupation numbers 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 = 0.4444 0.6285-0.0000 ( 880 PWs) bands (ev): 1.3828 1.3828 1.3958 1.3958 3.3568 3.3568 3.3689 3.3689 4.0398 4.0398 9.8836 9.8836 11.9460 11.9460 13.3822 13.3822 13.4754 13.4754 18.2374 18.2374 occupation numbers 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 = 0.4444-0.3143-0.0000 ( 904 PWs) bands (ev): 1.3369 1.3369 1.3827 1.3827 3.1289 3.1289 3.2651 3.2651 3.9144 3.9144 6.4088 6.4088 9.2177 9.2177 17.1294 17.1294 18.6913 18.6913 21.9614 21.9614 occupation numbers 1.0000 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 = 0.4444-0.3143 0.1361 ( 907 PWs) bands (ev): 1.3923 1.3923 1.4324 1.4324 3.0518 3.0518 3.3049 3.3049 3.8404 3.8404 6.6477 6.6477 9.5369 9.5369 16.3978 16.3978 17.9425 17.9425 23.1297 23.1297 occupation numbers 1.0000 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 = 0.4444-0.3143 0.2722 ( 910 PWs) bands (ev): 1.4524 1.4524 1.5113 1.5113 3.0034 3.0034 3.3973 3.3973 3.7511 3.7511 7.2924 7.2924 10.4311 10.4311 14.9514 14.9514 16.7698 16.7698 21.3933 21.3933 occupation numbers 1.0000 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 = 0.4444-0.3143 0.4082 ( 899 PWs) bands (ev): 1.4315 1.4315 1.4732 1.4732 3.1666 3.1666 3.4040 3.4040 3.8694 3.8694 8.3766 8.3766 11.6106 11.6106 13.6641 13.6641 15.2517 15.2517 19.0414 19.0414 occupation numbers 1.0000 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 = 0.4444-0.3143 0.5443 ( 880 PWs) bands (ev): 1.3828 1.3828 1.3958 1.3958 3.3568 3.3568 3.3689 3.3689 4.0398 4.0398 9.8836 9.8836 11.9460 11.9460 13.3822 13.3822 13.4754 13.4754 18.2374 18.2374 occupation numbers 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 = 0.4444-0.1964 0.0680 ( 911 PWs) bands (ev): 1.3810 1.3810 1.4280 1.4280 3.1007 3.1007 3.2478 3.2478 3.7562 3.7562 5.5635 5.5635 10.8872 10.8872 16.1221 16.1221 18.4363 18.4363 22.7864 22.7864 occupation numbers 1.0000 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 = 0.4444-0.1964 0.2041 ( 906 PWs) bands (ev): 1.4326 1.4326 1.5026 1.5026 3.0123 3.0123 3.3649 3.3649 3.6603 3.6603 6.0485 6.0485 11.3664 11.3664 14.6283 14.6283 18.7954 18.7954 22.0734 22.0734 occupation numbers 1.0000 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 = 0.4444-0.1964 0.3402 ( 905 PWs) bands (ev): 1.4687 1.4687 1.5156 1.5156 3.0368 3.0368 3.4356 3.4356 3.6878 3.6878 6.9930 6.9930 11.9225 11.9225 13.6437 13.6437 17.2541 17.2541 19.8877 19.8877 occupation numbers 1.0000 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 = 0.4444-0.1964 0.4763 ( 899 PWs) bands (ev): 1.4315 1.4315 1.4732 1.4732 3.1666 3.1666 3.4040 3.4040 3.8694 3.8694 8.3766 8.3766 11.6106 11.6106 13.6641 13.6641 15.2517 15.2517 19.0414 19.0414 occupation numbers 1.0000 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 = 0.4444-0.1964 0.6124 ( 895 PWs) bands (ev): 1.4188 1.4188 1.4309 1.4309 3.2013 3.2013 3.4377 3.4377 3.9478 3.9478 9.3866 9.3866 11.4915 11.4915 12.5266 12.5266 15.3743 15.3743 19.2126 19.2126 occupation numbers 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 = 0.4444-0.0786 0.1361 ( 906 PWs) bands (ev): 1.3966 1.3966 1.4986 1.4986 3.0407 3.0407 3.2746 3.2746 3.6001 3.6001 5.3255 5.3255 12.2259 12.2259 14.6410 14.6410 18.4394 18.4394 23.6630 23.6630 occupation numbers 1.0000 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 = 0.4444-0.0786 0.2722 ( 906 PWs) bands (ev): 1.4326 1.4326 1.5026 1.5026 3.0123 3.0123 3.3649 3.3649 3.6603 3.6603 6.0485 6.0485 11.3664 11.3664 14.6283 14.6283 18.7954 18.7954 22.0734 22.0734 occupation numbers 1.0000 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 = 0.4444-0.0786 0.4082 ( 910 PWs) bands (ev): 1.4524 1.4524 1.5113 1.5113 3.0034 3.0034 3.3973 3.3973 3.7511 3.7511 7.2924 7.2924 10.4311 10.4311 14.9514 14.9514 16.7698 16.7698 21.3933 21.3933 occupation numbers 1.0000 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 = 0.4444-0.0786 0.5443 ( 910 PWs) bands (ev): 1.4604 1.4604 1.4990 1.4990 3.0101 3.0101 3.4860 3.4860 3.7599 3.7599 8.3743 8.3743 10.5298 10.5298 12.8394 12.8394 17.5077 17.5077 20.7891 20.7892 occupation numbers 1.0000 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 = 0.4444-0.0786-0.0000 ( 906 PWs) bands (ev): 1.4173 1.4173 1.4601 1.4601 2.9993 2.9993 3.2781 3.2781 3.5735 3.5735 5.1119 5.1119 12.4044 12.4044 15.6112 15.6112 16.8597 16.8597 25.4824 25.7382 occupation numbers 1.0000 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 = 0.4444 0.0393 0.2041 ( 911 PWs) bands (ev): 1.3810 1.3810 1.4280 1.4280 3.1007 3.1007 3.2478 3.2478 3.7562 3.7562 5.5635 5.5635 10.8872 10.8872 16.1221 16.1221 18.4363 18.4363 22.7864 22.7864 occupation numbers 1.0000 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 = 0.4444 0.0393 0.3402 ( 907 PWs) bands (ev): 1.3923 1.3923 1.4324 1.4324 3.0518 3.0518 3.3049 3.3049 3.8404 3.8404 6.6477 6.6477 9.5369 9.5369 16.3978 16.3978 17.9425 17.9425 23.1297 23.1297 occupation numbers 1.0000 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 = 0.4444 0.0393 0.4763 ( 906 PWs) bands (ev): 1.4181 1.4181 1.4961 1.4961 3.0069 3.0069 3.3737 3.3737 3.7632 3.7632 7.6985 7.6985 9.2876 9.2876 14.1746 14.1746 18.5771 18.5771 22.8031 22.8031 occupation numbers 1.0000 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 = 0.4444 0.0393 0.6124 ( 910 PWs) bands (ev): 1.4334 1.4334 1.5300 1.5300 2.9860 2.9860 3.4816 3.4816 3.6416 3.6416 7.6839 7.6839 10.5814 10.5814 12.1906 12.1906 19.4257 19.4257 22.2276 22.2276 occupation numbers 1.0000 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 = 0.4444 0.0393-0.0680 ( 906 PWs) bands (ev): 1.4173 1.4173 1.4601 1.4601 2.9993 2.9993 3.2781 3.2781 3.5735 3.5735 5.1119 5.1119 12.4044 12.4044 15.6112 15.6112 16.8597 16.8597 25.4824 25.4824 occupation numbers 1.0000 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 the Fermi energy is 8.5137 ev ! total energy = -99.66577562 Ry Harris-Foulkes estimate = -99.66577562 Ry estimated scf accuracy < 2.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -12.26415419 Ry hartree contribution = 16.77415227 Ry xc contribution = -31.92588408 Ry ewald contribution = -72.24984484 Ry smearing contrib. (-TS) = -0.00004478 Ry convergence has been achieved in 9 iterations Writing output data file Hg.save init_run : 0.98s CPU 1.07s WALL ( 1 calls) electrons : 41.38s CPU 43.15s WALL ( 1 calls) Called by init_run: wfcinit : 0.90s CPU 0.93s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 35.35s CPU 36.91s WALL ( 10 calls) sum_band : 5.80s CPU 5.96s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.03s WALL ( 10 calls) newd : 0.17s CPU 0.18s WALL ( 10 calls) mix_rho : 0.02s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 4305 calls) cegterg : 34.50s CPU 35.67s WALL ( 2050 calls) Called by sum_band: sum_band:bec : 2.20s CPU 2.16s WALL ( 2050 calls) addusdens : 0.09s CPU 0.10s WALL ( 10 calls) Called by *egterg: h_psi : 17.88s CPU 18.60s WALL ( 8511 calls) s_psi : 0.49s CPU 0.51s WALL ( 8511 calls) g_psi : 0.02s CPU 0.03s WALL ( 6256 calls) cdiaghg : 14.35s CPU 14.73s WALL ( 8101 calls) cegterg:over : 0.85s CPU 0.82s WALL ( 6256 calls) cegterg:upda : 0.60s CPU 0.62s WALL ( 6256 calls) cegterg:last : 0.28s CPU 0.32s WALL ( 2224 calls) cdiaghg:chol : 0.82s CPU 0.84s WALL ( 8101 calls) cdiaghg:inve : 0.16s CPU 0.19s WALL ( 8101 calls) cdiaghg:para : 0.98s CPU 1.11s WALL ( 16202 calls) Called by h_psi: h_psi:vloc : 16.69s CPU 17.31s WALL ( 8511 calls) h_psi:vnl : 1.18s CPU 1.26s WALL ( 8511 calls) add_vuspsi : 0.62s CPU 0.68s WALL ( 8511 calls) General routines calbec : 0.65s CPU 0.72s WALL ( 10561 calls) fft : 0.06s CPU 0.06s WALL ( 304 calls) ffts : 0.00s CPU 0.00s WALL ( 80 calls) fftw : 18.12s CPU 18.68s WALL ( 557260 calls) interpolate : 0.03s CPU 0.02s WALL ( 80 calls) Parallel routines fft_scatter : 10.25s CPU 10.48s WALL ( 557644 calls) PWSCF : 45.54s CPU 50.70s WALL This run was terminated on: 19:44: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=