Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 7:16 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 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 8 5 2 125 64 19 Max 9 6 3 130 77 23 Sum 303 209 93 4561 2603 725 Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 7.0043 a.u. unit-cell volume = 216.6671 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 116.0000 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)= 7.004346 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.131872 celldm(5)= -0.131872 celldm(6)= -0.736256 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.736256 0.676703 0.000000 ) a(3) = ( -0.131872 -0.338352 0.931734 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.088004 0.536634 ) b(2) = ( 0.000000 1.477753 0.536634 ) b(3) = ( 0.000000 0.000000 1.073268 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) 4 Sym. Ops., with inversion, found ( 3 have fractional translation) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3681280 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.3383515 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.1318720 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.3383515 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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= 340 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0014286 k( 2) = ( 0.0000000 0.0000000 0.1533240), wk = 0.0028571 k( 3) = ( 0.0000000 0.0000000 0.3066480), wk = 0.0028571 k( 4) = ( 0.0000000 0.0000000 0.4599719), wk = 0.0028571 k( 5) = ( 0.0000000 0.1477753 0.0536634), wk = 0.0028571 k( 6) = ( 0.0000000 0.1477753 0.2069874), wk = 0.0028571 k( 7) = ( 0.0000000 0.1477753 0.3603113), wk = 0.0028571 k( 8) = ( 0.0000000 0.1477753 0.5136353), wk = 0.0028571 k( 9) = ( 0.0000000 0.1477753 -0.4063085), wk = 0.0028571 k( 10) = ( 0.0000000 0.1477753 -0.2529846), wk = 0.0028571 k( 11) = ( 0.0000000 0.1477753 -0.0996606), wk = 0.0028571 k( 12) = ( 0.0000000 0.2955506 0.1073268), wk = 0.0028571 k( 13) = ( 0.0000000 0.2955506 0.2606508), wk = 0.0028571 k( 14) = ( 0.0000000 0.2955506 0.4139747), wk = 0.0028571 k( 15) = ( 0.0000000 0.2955506 0.5672987), wk = 0.0028571 k( 16) = ( 0.0000000 0.2955506 -0.3526451), wk = 0.0028571 k( 17) = ( 0.0000000 0.2955506 -0.1993212), wk = 0.0028571 k( 18) = ( 0.0000000 0.2955506 -0.0459972), wk = 0.0028571 k( 19) = ( 0.0000000 0.4433259 0.1609902), wk = 0.0028571 k( 20) = ( 0.0000000 0.4433259 0.3143142), wk = 0.0028571 k( 21) = ( 0.0000000 0.4433259 0.4676381), wk = 0.0028571 k( 22) = ( 0.0000000 0.4433259 0.6209621), wk = 0.0028571 k( 23) = ( 0.0000000 0.4433259 -0.2989818), wk = 0.0028571 k( 24) = ( 0.0000000 0.4433259 -0.1456578), wk = 0.0028571 k( 25) = ( 0.0000000 0.4433259 0.0076662), wk = 0.0028571 k( 26) = ( 0.0000000 0.5911012 0.2146536), wk = 0.0028571 k( 27) = ( 0.0000000 0.5911012 0.3679775), wk = 0.0028571 k( 28) = ( 0.0000000 0.5911012 0.5213015), wk = 0.0028571 k( 29) = ( 0.0000000 0.5911012 0.6746255), wk = 0.0028571 k( 30) = ( 0.0000000 0.5911012 -0.2453184), wk = 0.0028571 k( 31) = ( 0.0000000 0.5911012 -0.0919944), wk = 0.0028571 k( 32) = ( 0.0000000 0.5911012 0.0613296), wk = 0.0028571 k( 33) = ( 0.0000000 -0.7388765 -0.2683170), wk = 0.0014286 k( 34) = ( 0.0000000 -0.7388765 -0.1149930), wk = 0.0028571 k( 35) = ( 0.0000000 -0.7388765 0.0383310), wk = 0.0028571 k( 36) = ( 0.0000000 -0.7388765 0.1916550), wk = 0.0028571 k( 37) = ( 0.1000000 0.1088004 0.0536634), wk = 0.0028571 k( 38) = ( 0.1000000 0.1088004 0.2069874), wk = 0.0028571 k( 39) = ( 0.1000000 0.1088004 0.3603113), wk = 0.0028571 k( 40) = ( 0.1000000 0.1088004 0.5136353), wk = 0.0028571 k( 41) = ( 0.1000000 0.1088004 -0.4063085), wk = 0.0028571 k( 42) = ( 0.1000000 0.1088004 -0.2529846), wk = 0.0028571 k( 43) = ( 0.1000000 0.1088004 -0.0996606), wk = 0.0028571 k( 44) = ( 0.1000000 0.2565757 0.1073268), wk = 0.0028571 k( 45) = ( 0.1000000 0.2565757 0.2606508), wk = 0.0028571 k( 46) = ( 0.1000000 0.2565757 0.4139747), wk = 0.0028571 k( 47) = ( 0.1000000 0.2565757 0.5672987), wk = 0.0028571 k( 48) = ( 0.1000000 0.2565757 -0.3526451), wk = 0.0028571 k( 49) = ( 0.1000000 0.2565757 -0.1993212), wk = 0.0028571 k( 50) = ( 0.1000000 0.2565757 -0.0459972), wk = 0.0028571 k( 51) = ( 0.1000000 0.4043510 0.1609902), wk = 0.0028571 k( 52) = ( 0.1000000 0.4043510 0.3143142), wk = 0.0028571 k( 53) = ( 0.1000000 0.4043510 0.4676381), wk = 0.0028571 k( 54) = ( 0.1000000 0.4043510 0.6209621), wk = 0.0028571 k( 55) = ( 0.1000000 0.4043510 -0.2989818), wk = 0.0028571 k( 56) = ( 0.1000000 0.4043510 -0.1456578), wk = 0.0028571 k( 57) = ( 0.1000000 0.4043510 0.0076662), wk = 0.0028571 k( 58) = ( 0.1000000 0.5521263 0.2146536), wk = 0.0028571 k( 59) = ( 0.1000000 0.5521263 0.3679775), wk = 0.0028571 k( 60) = ( 0.1000000 0.5521263 0.5213015), wk = 0.0028571 k( 61) = ( 0.1000000 0.5521263 0.6746255), wk = 0.0028571 k( 62) = ( 0.1000000 0.5521263 -0.2453184), wk = 0.0028571 k( 63) = ( 0.1000000 0.5521263 -0.0919944), wk = 0.0028571 k( 64) = ( 0.1000000 0.5521263 0.0613296), wk = 0.0028571 k( 65) = ( 0.1000000 0.6999016 0.2683170), wk = 0.0028571 k( 66) = ( 0.1000000 0.6999016 0.4216409), wk = 0.0028571 k( 67) = ( 0.1000000 0.6999016 0.5749649), wk = 0.0028571 k( 68) = ( 0.1000000 0.6999016 0.7282889), wk = 0.0028571 k( 69) = ( 0.1000000 0.6999016 -0.1916550), wk = 0.0028571 k( 70) = ( 0.1000000 0.6999016 -0.0383310), wk = 0.0028571 k( 71) = ( 0.1000000 0.6999016 0.1149930), wk = 0.0028571 k( 72) = ( 0.1000000 -0.6300760 -0.2146536), wk = 0.0028571 k( 73) = ( 0.1000000 -0.6300760 -0.0613296), wk = 0.0028571 k( 74) = ( 0.1000000 -0.6300760 0.0919944), wk = 0.0028571 k( 75) = ( 0.1000000 -0.6300760 0.2453184), wk = 0.0028571 k( 76) = ( 0.1000000 -0.6300760 -0.6746255), wk = 0.0028571 k( 77) = ( 0.1000000 -0.6300760 -0.5213015), wk = 0.0028571 k( 78) = ( 0.1000000 -0.6300760 -0.3679775), wk = 0.0028571 k( 79) = ( 0.1000000 -0.4823007 -0.1609902), wk = 0.0028571 k( 80) = ( 0.1000000 -0.4823007 -0.0076662), wk = 0.0028571 k( 81) = ( 0.1000000 -0.4823007 0.1456578), wk = 0.0028571 k( 82) = ( 0.1000000 -0.4823007 0.2989818), wk = 0.0028571 k( 83) = ( 0.1000000 -0.4823007 -0.6209621), wk = 0.0028571 k( 84) = ( 0.1000000 -0.4823007 -0.4676381), wk = 0.0028571 k( 85) = ( 0.1000000 -0.4823007 -0.3143142), wk = 0.0028571 k( 86) = ( 0.1000000 -0.3345254 -0.1073268), wk = 0.0028571 k( 87) = ( 0.1000000 -0.3345254 0.0459972), wk = 0.0028571 k( 88) = ( 0.1000000 -0.3345254 0.1993212), wk = 0.0028571 k( 89) = ( 0.1000000 -0.3345254 0.3526451), wk = 0.0028571 k( 90) = ( 0.1000000 -0.3345254 -0.5672987), wk = 0.0028571 k( 91) = ( 0.1000000 -0.3345254 -0.4139747), wk = 0.0028571 k( 92) = ( 0.1000000 -0.3345254 -0.2606508), wk = 0.0028571 k( 93) = ( 0.1000000 -0.1867501 -0.0536634), wk = 0.0028571 k( 94) = ( 0.1000000 -0.1867501 0.0996606), wk = 0.0028571 k( 95) = ( 0.1000000 -0.1867501 0.2529846), wk = 0.0028571 k( 96) = ( 0.1000000 -0.1867501 0.4063085), wk = 0.0028571 k( 97) = ( 0.1000000 -0.1867501 -0.5136353), wk = 0.0028571 k( 98) = ( 0.1000000 -0.1867501 -0.3603113), wk = 0.0028571 k( 99) = ( 0.1000000 -0.1867501 -0.2069874), wk = 0.0028571 k( 100) = ( 0.1000000 -0.0389748 0.0000000), wk = 0.0028571 k( 101) = ( 0.1000000 -0.0389748 0.1533240), wk = 0.0057143 k( 102) = ( 0.1000000 -0.0389748 0.3066480), wk = 0.0057143 k( 103) = ( 0.1000000 -0.0389748 0.4599719), wk = 0.0057143 k( 104) = ( 0.2000000 0.2176009 0.1073268), wk = 0.0028571 k( 105) = ( 0.2000000 0.2176009 0.2606508), wk = 0.0028571 k( 106) = ( 0.2000000 0.2176009 0.4139747), wk = 0.0028571 k( 107) = ( 0.2000000 0.2176009 0.5672987), wk = 0.0028571 k( 108) = ( 0.2000000 0.2176009 -0.3526451), wk = 0.0028571 k( 109) = ( 0.2000000 0.2176009 -0.1993212), wk = 0.0028571 k( 110) = ( 0.2000000 0.2176009 -0.0459972), wk = 0.0028571 k( 111) = ( 0.2000000 0.3653762 0.1609902), wk = 0.0028571 k( 112) = ( 0.2000000 0.3653762 0.3143142), wk = 0.0028571 k( 113) = ( 0.2000000 0.3653762 0.4676381), wk = 0.0028571 k( 114) = ( 0.2000000 0.3653762 0.6209621), wk = 0.0028571 k( 115) = ( 0.2000000 0.3653762 -0.2989818), wk = 0.0028571 k( 116) = ( 0.2000000 0.3653762 -0.1456578), wk = 0.0028571 k( 117) = ( 0.2000000 0.3653762 0.0076662), wk = 0.0028571 k( 118) = ( 0.2000000 0.5131515 0.2146536), wk = 0.0028571 k( 119) = ( 0.2000000 0.5131515 0.3679775), wk = 0.0028571 k( 120) = ( 0.2000000 0.5131515 0.5213015), wk = 0.0028571 k( 121) = ( 0.2000000 0.5131515 0.6746255), wk = 0.0028571 k( 122) = ( 0.2000000 0.5131515 -0.2453184), wk = 0.0028571 k( 123) = ( 0.2000000 0.5131515 -0.0919944), wk = 0.0028571 k( 124) = ( 0.2000000 0.5131515 0.0613296), wk = 0.0028571 k( 125) = ( 0.2000000 0.6609268 0.2683170), wk = 0.0028571 k( 126) = ( 0.2000000 0.6609268 0.4216409), wk = 0.0028571 k( 127) = ( 0.2000000 0.6609268 0.5749649), wk = 0.0028571 k( 128) = ( 0.2000000 0.6609268 0.7282889), wk = 0.0028571 k( 129) = ( 0.2000000 0.6609268 -0.1916550), wk = 0.0028571 k( 130) = ( 0.2000000 0.6609268 -0.0383310), wk = 0.0028571 k( 131) = ( 0.2000000 0.6609268 0.1149930), wk = 0.0028571 k( 132) = ( 0.2000000 0.8087021 0.3219804), wk = 0.0028571 k( 133) = ( 0.2000000 0.8087021 0.4753043), wk = 0.0028571 k( 134) = ( 0.2000000 0.8087021 0.6286283), wk = 0.0028571 k( 135) = ( 0.2000000 0.8087021 0.7819523), wk = 0.0028571 k( 136) = ( 0.2000000 0.8087021 -0.1379916), wk = 0.0028571 k( 137) = ( 0.2000000 0.8087021 0.0153324), wk = 0.0028571 k( 138) = ( 0.2000000 0.8087021 0.1686564), wk = 0.0028571 k( 139) = ( 0.2000000 -0.5212756 -0.1609902), wk = 0.0028571 k( 140) = ( 0.2000000 -0.5212756 -0.0076662), wk = 0.0028571 k( 141) = ( 0.2000000 -0.5212756 0.1456578), wk = 0.0028571 k( 142) = ( 0.2000000 -0.5212756 0.2989818), wk = 0.0028571 k( 143) = ( 0.2000000 -0.5212756 -0.6209621), wk = 0.0028571 k( 144) = ( 0.2000000 -0.5212756 -0.4676381), wk = 0.0028571 k( 145) = ( 0.2000000 -0.5212756 -0.3143142), wk = 0.0028571 k( 146) = ( 0.2000000 -0.3735003 -0.1073268), wk = 0.0028571 k( 147) = ( 0.2000000 -0.3735003 0.0459972), wk = 0.0028571 k( 148) = ( 0.2000000 -0.3735003 0.1993212), wk = 0.0028571 k( 149) = ( 0.2000000 -0.3735003 0.3526451), wk = 0.0028571 k( 150) = ( 0.2000000 -0.3735003 -0.5672987), wk = 0.0028571 k( 151) = ( 0.2000000 -0.3735003 -0.4139747), wk = 0.0028571 k( 152) = ( 0.2000000 -0.3735003 -0.2606508), wk = 0.0028571 k( 153) = ( 0.2000000 -0.2257250 -0.0536634), wk = 0.0028571 k( 154) = ( 0.2000000 -0.2257250 0.0996606), wk = 0.0028571 k( 155) = ( 0.2000000 -0.2257250 0.2529846), wk = 0.0028571 k( 156) = ( 0.2000000 -0.2257250 0.4063085), wk = 0.0028571 k( 157) = ( 0.2000000 -0.2257250 -0.5136353), wk = 0.0028571 k( 158) = ( 0.2000000 -0.2257250 -0.3603113), wk = 0.0028571 k( 159) = ( 0.2000000 -0.2257250 -0.2069874), wk = 0.0028571 k( 160) = ( 0.2000000 -0.0779497 0.0000000), wk = 0.0028571 k( 161) = ( 0.2000000 -0.0779497 0.1533240), wk = 0.0057143 k( 162) = ( 0.2000000 -0.0779497 0.3066480), wk = 0.0057143 k( 163) = ( 0.2000000 -0.0779497 0.4599719), wk = 0.0057143 k( 164) = ( 0.2000000 0.0698256 0.0536634), wk = 0.0028571 k( 165) = ( 0.2000000 0.0698256 0.2069874), wk = 0.0028571 k( 166) = ( 0.2000000 0.0698256 0.3603113), wk = 0.0028571 k( 167) = ( 0.2000000 0.0698256 0.5136353), wk = 0.0028571 k( 168) = ( 0.2000000 0.0698256 -0.4063085), wk = 0.0028571 k( 169) = ( 0.2000000 0.0698256 -0.2529846), wk = 0.0028571 k( 170) = ( 0.2000000 0.0698256 -0.0996606), wk = 0.0028571 k( 171) = ( 0.3000000 0.3264013 0.1609902), wk = 0.0028571 k( 172) = ( 0.3000000 0.3264013 0.3143142), wk = 0.0028571 k( 173) = ( 0.3000000 0.3264013 0.4676381), wk = 0.0028571 k( 174) = ( 0.3000000 0.3264013 0.6209621), wk = 0.0028571 k( 175) = ( 0.3000000 0.3264013 -0.2989818), wk = 0.0028571 k( 176) = ( 0.3000000 0.3264013 -0.1456578), wk = 0.0028571 k( 177) = ( 0.3000000 0.3264013 0.0076662), wk = 0.0028571 k( 178) = ( 0.3000000 0.4741766 0.2146536), wk = 0.0028571 k( 179) = ( 0.3000000 0.4741766 0.3679775), wk = 0.0028571 k( 180) = ( 0.3000000 0.4741766 0.5213015), wk = 0.0028571 k( 181) = ( 0.3000000 0.4741766 0.6746255), wk = 0.0028571 k( 182) = ( 0.3000000 0.4741766 -0.2453184), wk = 0.0028571 k( 183) = ( 0.3000000 0.4741766 -0.0919944), wk = 0.0028571 k( 184) = ( 0.3000000 0.4741766 0.0613296), wk = 0.0028571 k( 185) = ( 0.3000000 0.6219519 0.2683170), wk = 0.0028571 k( 186) = ( 0.3000000 0.6219519 0.4216409), wk = 0.0028571 k( 187) = ( 0.3000000 0.6219519 0.5749649), wk = 0.0028571 k( 188) = ( 0.3000000 0.6219519 0.7282889), wk = 0.0028571 k( 189) = ( 0.3000000 0.6219519 -0.1916550), wk = 0.0028571 k( 190) = ( 0.3000000 0.6219519 -0.0383310), wk = 0.0028571 k( 191) = ( 0.3000000 0.6219519 0.1149930), wk = 0.0028571 k( 192) = ( 0.3000000 0.7697272 0.3219804), wk = 0.0028571 k( 193) = ( 0.3000000 0.7697272 0.4753043), wk = 0.0028571 k( 194) = ( 0.3000000 0.7697272 0.6286283), wk = 0.0028571 k( 195) = ( 0.3000000 0.7697272 0.7819523), wk = 0.0028571 k( 196) = ( 0.3000000 0.7697272 -0.1379916), wk = 0.0028571 k( 197) = ( 0.3000000 0.7697272 0.0153324), wk = 0.0028571 k( 198) = ( 0.3000000 0.7697272 0.1686564), wk = 0.0028571 k( 199) = ( 0.3000000 0.9175025 0.3756437), wk = 0.0028571 k( 200) = ( 0.3000000 0.9175025 0.5289677), wk = 0.0028571 k( 201) = ( 0.3000000 0.9175025 0.6822917), wk = 0.0028571 k( 202) = ( 0.3000000 0.9175025 0.8356157), wk = 0.0028571 k( 203) = ( 0.3000000 0.9175025 -0.0843282), wk = 0.0028571 k( 204) = ( 0.3000000 0.9175025 0.0689958), wk = 0.0028571 k( 205) = ( 0.3000000 0.9175025 0.2223198), wk = 0.0028571 k( 206) = ( 0.3000000 -0.4124751 -0.1073268), wk = 0.0028571 k( 207) = ( 0.3000000 -0.4124751 0.0459972), wk = 0.0028571 k( 208) = ( 0.3000000 -0.4124751 0.1993212), wk = 0.0028571 k( 209) = ( 0.3000000 -0.4124751 0.3526451), wk = 0.0028571 k( 210) = ( 0.3000000 -0.4124751 -0.5672987), wk = 0.0028571 k( 211) = ( 0.3000000 -0.4124751 -0.4139747), wk = 0.0028571 k( 212) = ( 0.3000000 -0.4124751 -0.2606508), wk = 0.0028571 k( 213) = ( 0.3000000 -0.2646998 -0.0536634), wk = 0.0028571 k( 214) = ( 0.3000000 -0.2646998 0.0996606), wk = 0.0028571 k( 215) = ( 0.3000000 -0.2646998 0.2529846), wk = 0.0028571 k( 216) = ( 0.3000000 -0.2646998 0.4063085), wk = 0.0028571 k( 217) = ( 0.3000000 -0.2646998 -0.5136353), wk = 0.0028571 k( 218) = ( 0.3000000 -0.2646998 -0.3603113), wk = 0.0028571 k( 219) = ( 0.3000000 -0.2646998 -0.2069874), wk = 0.0028571 k( 220) = ( 0.3000000 -0.1169245 -0.0000000), wk = 0.0028571 k( 221) = ( 0.3000000 -0.1169245 0.1533240), wk = 0.0057143 k( 222) = ( 0.3000000 -0.1169245 0.3066480), wk = 0.0057143 k( 223) = ( 0.3000000 -0.1169245 0.4599719), wk = 0.0057143 k( 224) = ( 0.3000000 0.0308508 0.0536634), wk = 0.0028571 k( 225) = ( 0.3000000 0.0308508 0.2069874), wk = 0.0028571 k( 226) = ( 0.3000000 0.0308508 0.3603113), wk = 0.0028571 k( 227) = ( 0.3000000 0.0308508 0.5136353), wk = 0.0028571 k( 228) = ( 0.3000000 0.0308508 -0.4063085), wk = 0.0028571 k( 229) = ( 0.3000000 0.0308508 -0.2529846), wk = 0.0028571 k( 230) = ( 0.3000000 0.0308508 -0.0996606), wk = 0.0028571 k( 231) = ( 0.3000000 0.1786261 0.1073268), wk = 0.0028571 k( 232) = ( 0.3000000 0.1786261 0.2606508), wk = 0.0028571 k( 233) = ( 0.3000000 0.1786261 0.4139747), wk = 0.0028571 k( 234) = ( 0.3000000 0.1786261 0.5672987), wk = 0.0028571 k( 235) = ( 0.3000000 0.1786261 -0.3526451), wk = 0.0028571 k( 236) = ( 0.3000000 0.1786261 -0.1993212), wk = 0.0028571 k( 237) = ( 0.3000000 0.1786261 -0.0459972), wk = 0.0028571 k( 238) = ( 0.4000000 0.4352018 0.2146536), wk = 0.0028571 k( 239) = ( 0.4000000 0.4352018 0.3679775), wk = 0.0028571 k( 240) = ( 0.4000000 0.4352018 0.5213015), wk = 0.0028571 k( 241) = ( 0.4000000 0.4352018 0.6746255), wk = 0.0028571 k( 242) = ( 0.4000000 0.4352018 -0.2453184), wk = 0.0028571 k( 243) = ( 0.4000000 0.4352018 -0.0919944), wk = 0.0028571 k( 244) = ( 0.4000000 0.4352018 0.0613296), wk = 0.0028571 k( 245) = ( 0.4000000 0.5829771 0.2683170), wk = 0.0028571 k( 246) = ( 0.4000000 0.5829771 0.4216409), wk = 0.0028571 k( 247) = ( 0.4000000 0.5829771 0.5749649), wk = 0.0028571 k( 248) = ( 0.4000000 0.5829771 0.7282889), wk = 0.0028571 k( 249) = ( 0.4000000 0.5829771 -0.1916550), wk = 0.0028571 k( 250) = ( 0.4000000 0.5829771 -0.0383310), wk = 0.0028571 k( 251) = ( 0.4000000 0.5829771 0.1149930), wk = 0.0028571 k( 252) = ( 0.4000000 0.7307524 0.3219804), wk = 0.0028571 k( 253) = ( 0.4000000 0.7307524 0.4753043), wk = 0.0028571 k( 254) = ( 0.4000000 0.7307524 0.6286283), wk = 0.0028571 k( 255) = ( 0.4000000 0.7307524 0.7819523), wk = 0.0028571 k( 256) = ( 0.4000000 0.7307524 -0.1379916), wk = 0.0028571 k( 257) = ( 0.4000000 0.7307524 0.0153324), wk = 0.0028571 k( 258) = ( 0.4000000 0.7307524 0.1686564), wk = 0.0028571 k( 259) = ( 0.4000000 0.8785277 0.3756437), wk = 0.0028571 k( 260) = ( 0.4000000 0.8785277 0.5289677), wk = 0.0028571 k( 261) = ( 0.4000000 0.8785277 0.6822917), wk = 0.0028571 k( 262) = ( 0.4000000 0.8785277 0.8356157), wk = 0.0028571 k( 263) = ( 0.4000000 0.8785277 -0.0843282), wk = 0.0028571 k( 264) = ( 0.4000000 0.8785277 0.0689958), wk = 0.0028571 k( 265) = ( 0.4000000 0.8785277 0.2223198), wk = 0.0028571 k( 266) = ( 0.4000000 1.0263030 0.4293071), wk = 0.0028571 k( 267) = ( 0.4000000 1.0263030 0.5826311), wk = 0.0028571 k( 268) = ( 0.4000000 1.0263030 0.7359551), wk = 0.0028571 k( 269) = ( 0.4000000 1.0263030 0.8892791), wk = 0.0028571 k( 270) = ( 0.4000000 1.0263030 -0.0306648), wk = 0.0028571 k( 271) = ( 0.4000000 1.0263030 0.1226592), wk = 0.0028571 k( 272) = ( 0.4000000 1.0263030 0.2759832), wk = 0.0028571 k( 273) = ( 0.4000000 -0.3036747 -0.0536634), wk = 0.0028571 k( 274) = ( 0.4000000 -0.3036747 0.0996606), wk = 0.0028571 k( 275) = ( 0.4000000 -0.3036747 0.2529846), wk = 0.0028571 k( 276) = ( 0.4000000 -0.3036747 0.4063085), wk = 0.0028571 k( 277) = ( 0.4000000 -0.3036747 -0.5136353), wk = 0.0028571 k( 278) = ( 0.4000000 -0.3036747 -0.3603113), wk = 0.0028571 k( 279) = ( 0.4000000 -0.3036747 -0.2069874), wk = 0.0028571 k( 280) = ( 0.4000000 -0.1558994 0.0000000), wk = 0.0028571 k( 281) = ( 0.4000000 -0.1558994 0.1533240), wk = 0.0057143 k( 282) = ( 0.4000000 -0.1558994 0.3066480), wk = 0.0057143 k( 283) = ( 0.4000000 -0.1558994 0.4599719), wk = 0.0057143 k( 284) = ( 0.4000000 -0.0081241 0.0536634), wk = 0.0028571 k( 285) = ( 0.4000000 -0.0081241 0.2069874), wk = 0.0028571 k( 286) = ( 0.4000000 -0.0081241 0.3603113), wk = 0.0028571 k( 287) = ( 0.4000000 -0.0081241 0.5136353), wk = 0.0028571 k( 288) = ( 0.4000000 -0.0081241 -0.4063085), wk = 0.0028571 k( 289) = ( 0.4000000 -0.0081241 -0.2529846), wk = 0.0028571 k( 290) = ( 0.4000000 -0.0081241 -0.0996606), wk = 0.0028571 k( 291) = ( 0.4000000 0.1396512 0.1073268), wk = 0.0028571 k( 292) = ( 0.4000000 0.1396512 0.2606508), wk = 0.0028571 k( 293) = ( 0.4000000 0.1396512 0.4139747), wk = 0.0028571 k( 294) = ( 0.4000000 0.1396512 0.5672987), wk = 0.0028571 k( 295) = ( 0.4000000 0.1396512 -0.3526451), wk = 0.0028571 k( 296) = ( 0.4000000 0.1396512 -0.1993212), wk = 0.0028571 k( 297) = ( 0.4000000 0.1396512 -0.0459972), wk = 0.0028571 k( 298) = ( 0.4000000 0.2874265 0.1609902), wk = 0.0028571 k( 299) = ( 0.4000000 0.2874265 0.3143142), wk = 0.0028571 k( 300) = ( 0.4000000 0.2874265 0.4676381), wk = 0.0028571 k( 301) = ( 0.4000000 0.2874265 0.6209621), wk = 0.0028571 k( 302) = ( 0.4000000 0.2874265 -0.2989818), wk = 0.0028571 k( 303) = ( 0.4000000 0.2874265 -0.1456578), wk = 0.0028571 k( 304) = ( 0.4000000 0.2874265 0.0076662), wk = 0.0028571 k( 305) = ( -0.5000000 -0.5440022 -0.2683170), wk = 0.0014286 k( 306) = ( -0.5000000 -0.5440022 -0.1149930), wk = 0.0028571 k( 307) = ( -0.5000000 -0.5440022 0.0383310), wk = 0.0028571 k( 308) = ( -0.5000000 -0.5440022 0.1916550), wk = 0.0028571 k( 309) = ( -0.5000000 -0.3962270 -0.2146536), wk = 0.0028571 k( 310) = ( -0.5000000 -0.3962270 -0.0613296), wk = 0.0028571 k( 311) = ( -0.5000000 -0.3962270 0.0919944), wk = 0.0028571 k( 312) = ( -0.5000000 -0.3962270 0.2453184), wk = 0.0028571 k( 313) = ( -0.5000000 -0.3962270 -0.6746255), wk = 0.0028571 k( 314) = ( -0.5000000 -0.3962270 -0.5213015), wk = 0.0028571 k( 315) = ( -0.5000000 -0.3962270 -0.3679775), wk = 0.0028571 k( 316) = ( -0.5000000 -0.2484517 -0.1609902), wk = 0.0028571 k( 317) = ( -0.5000000 -0.2484517 -0.0076662), wk = 0.0028571 k( 318) = ( -0.5000000 -0.2484517 0.1456578), wk = 0.0028571 k( 319) = ( -0.5000000 -0.2484517 0.2989818), wk = 0.0028571 k( 320) = ( -0.5000000 -0.2484517 -0.6209621), wk = 0.0028571 k( 321) = ( -0.5000000 -0.2484517 -0.4676381), wk = 0.0028571 k( 322) = ( -0.5000000 -0.2484517 -0.3143142), wk = 0.0028571 k( 323) = ( -0.5000000 -0.1006764 -0.1073268), wk = 0.0028571 k( 324) = ( -0.5000000 -0.1006764 0.0459972), wk = 0.0028571 k( 325) = ( -0.5000000 -0.1006764 0.1993212), wk = 0.0028571 k( 326) = ( -0.5000000 -0.1006764 0.3526451), wk = 0.0028571 k( 327) = ( -0.5000000 -0.1006764 -0.5672987), wk = 0.0028571 k( 328) = ( -0.5000000 -0.1006764 -0.4139747), wk = 0.0028571 k( 329) = ( -0.5000000 -0.1006764 -0.2606508), wk = 0.0028571 k( 330) = ( -0.5000000 0.0470989 -0.0536634), wk = 0.0028571 k( 331) = ( -0.5000000 0.0470989 0.0996606), wk = 0.0028571 k( 332) = ( -0.5000000 0.0470989 0.2529846), wk = 0.0028571 k( 333) = ( -0.5000000 0.0470989 0.4063085), wk = 0.0028571 k( 334) = ( -0.5000000 0.0470989 -0.5136353), wk = 0.0028571 k( 335) = ( -0.5000000 0.0470989 -0.3603113), wk = 0.0028571 k( 336) = ( -0.5000000 0.0470989 -0.2069874), wk = 0.0028571 k( 337) = ( -0.5000000 -1.2828787 -0.5366339), wk = 0.0014286 k( 338) = ( -0.5000000 -1.2828787 -0.3833099), wk = 0.0028571 k( 339) = ( -0.5000000 -1.2828787 -0.2299860), wk = 0.0028571 k( 340) = ( -0.5000000 -1.2828787 -0.0766620), wk = 0.0028571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0014286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0028571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0028571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0028571 k( 5) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0028571 k( 6) = ( 0.0000000 0.1000000 0.1428571), wk = 0.0028571 k( 7) = ( 0.0000000 0.1000000 0.2857143), wk = 0.0028571 k( 8) = ( 0.0000000 0.1000000 0.4285714), wk = 0.0028571 k( 9) = ( 0.0000000 0.1000000 -0.4285714), wk = 0.0028571 k( 10) = ( 0.0000000 0.1000000 -0.2857143), wk = 0.0028571 k( 11) = ( 0.0000000 0.1000000 -0.1428571), wk = 0.0028571 k( 12) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0028571 k( 13) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0028571 k( 14) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0028571 k( 15) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0028571 k( 16) = ( 0.0000000 0.2000000 -0.4285714), wk = 0.0028571 k( 17) = ( 0.0000000 0.2000000 -0.2857143), wk = 0.0028571 k( 18) = ( 0.0000000 0.2000000 -0.1428571), wk = 0.0028571 k( 19) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0028571 k( 20) = ( 0.0000000 0.3000000 0.1428571), wk = 0.0028571 k( 21) = ( 0.0000000 0.3000000 0.2857143), wk = 0.0028571 k( 22) = ( 0.0000000 0.3000000 0.4285714), wk = 0.0028571 k( 23) = ( 0.0000000 0.3000000 -0.4285714), wk = 0.0028571 k( 24) = ( 0.0000000 0.3000000 -0.2857143), wk = 0.0028571 k( 25) = ( 0.0000000 0.3000000 -0.1428571), wk = 0.0028571 k( 26) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0028571 k( 27) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0028571 k( 28) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0028571 k( 29) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0028571 k( 30) = ( 0.0000000 0.4000000 -0.4285714), wk = 0.0028571 k( 31) = ( 0.0000000 0.4000000 -0.2857143), wk = 0.0028571 k( 32) = ( 0.0000000 0.4000000 -0.1428571), wk = 0.0028571 k( 33) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0014286 k( 34) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0028571 k( 35) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0028571 k( 36) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0028571 k( 37) = ( 0.1000000 -0.0000000 -0.0000000), wk = 0.0028571 k( 38) = ( 0.1000000 -0.0000000 0.1428571), wk = 0.0028571 k( 39) = ( 0.1000000 -0.0000000 0.2857143), wk = 0.0028571 k( 40) = ( 0.1000000 -0.0000000 0.4285714), wk = 0.0028571 k( 41) = ( 0.1000000 -0.0000000 -0.4285714), wk = 0.0028571 k( 42) = ( 0.1000000 -0.0000000 -0.2857143), wk = 0.0028571 k( 43) = ( 0.1000000 -0.0000000 -0.1428571), wk = 0.0028571 k( 44) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0028571 k( 45) = ( 0.1000000 0.1000000 0.1428571), wk = 0.0028571 k( 46) = ( 0.1000000 0.1000000 0.2857143), wk = 0.0028571 k( 47) = ( 0.1000000 0.1000000 0.4285714), wk = 0.0028571 k( 48) = ( 0.1000000 0.1000000 -0.4285714), wk = 0.0028571 k( 49) = ( 0.1000000 0.1000000 -0.2857143), wk = 0.0028571 k( 50) = ( 0.1000000 0.1000000 -0.1428571), wk = 0.0028571 k( 51) = ( 0.1000000 0.2000000 0.0000000), wk = 0.0028571 k( 52) = ( 0.1000000 0.2000000 0.1428571), wk = 0.0028571 k( 53) = ( 0.1000000 0.2000000 0.2857143), wk = 0.0028571 k( 54) = ( 0.1000000 0.2000000 0.4285714), wk = 0.0028571 k( 55) = ( 0.1000000 0.2000000 -0.4285714), wk = 0.0028571 k( 56) = ( 0.1000000 0.2000000 -0.2857143), wk = 0.0028571 k( 57) = ( 0.1000000 0.2000000 -0.1428571), wk = 0.0028571 k( 58) = ( 0.1000000 0.3000000 -0.0000000), wk = 0.0028571 k( 59) = ( 0.1000000 0.3000000 0.1428571), wk = 0.0028571 k( 60) = ( 0.1000000 0.3000000 0.2857143), wk = 0.0028571 k( 61) = ( 0.1000000 0.3000000 0.4285714), wk = 0.0028571 k( 62) = ( 0.1000000 0.3000000 -0.4285714), wk = 0.0028571 k( 63) = ( 0.1000000 0.3000000 -0.2857143), wk = 0.0028571 k( 64) = ( 0.1000000 0.3000000 -0.1428571), wk = 0.0028571 k( 65) = ( 0.1000000 0.4000000 -0.0000000), wk = 0.0028571 k( 66) = ( 0.1000000 0.4000000 0.1428571), wk = 0.0028571 k( 67) = ( 0.1000000 0.4000000 0.2857143), wk = 0.0028571 k( 68) = ( 0.1000000 0.4000000 0.4285714), wk = 0.0028571 k( 69) = ( 0.1000000 0.4000000 -0.4285714), wk = 0.0028571 k( 70) = ( 0.1000000 0.4000000 -0.2857143), wk = 0.0028571 k( 71) = ( 0.1000000 0.4000000 -0.1428571), wk = 0.0028571 k( 72) = ( 0.1000000 -0.5000000 -0.0000000), wk = 0.0028571 k( 73) = ( 0.1000000 -0.5000000 0.1428571), wk = 0.0028571 k( 74) = ( 0.1000000 -0.5000000 0.2857143), wk = 0.0028571 k( 75) = ( 0.1000000 -0.5000000 0.4285714), wk = 0.0028571 k( 76) = ( 0.1000000 -0.5000000 -0.4285714), wk = 0.0028571 k( 77) = ( 0.1000000 -0.5000000 -0.2857143), wk = 0.0028571 k( 78) = ( 0.1000000 -0.5000000 -0.1428571), wk = 0.0028571 k( 79) = ( 0.1000000 -0.4000000 -0.0000000), wk = 0.0028571 k( 80) = ( 0.1000000 -0.4000000 0.1428571), wk = 0.0028571 k( 81) = ( 0.1000000 -0.4000000 0.2857143), wk = 0.0028571 k( 82) = ( 0.1000000 -0.4000000 0.4285714), wk = 0.0028571 k( 83) = ( 0.1000000 -0.4000000 -0.4285714), wk = 0.0028571 k( 84) = ( 0.1000000 -0.4000000 -0.2857143), wk = 0.0028571 k( 85) = ( 0.1000000 -0.4000000 -0.1428571), wk = 0.0028571 k( 86) = ( 0.1000000 -0.3000000 0.0000000), wk = 0.0028571 k( 87) = ( 0.1000000 -0.3000000 0.1428571), wk = 0.0028571 k( 88) = ( 0.1000000 -0.3000000 0.2857143), wk = 0.0028571 k( 89) = ( 0.1000000 -0.3000000 0.4285714), wk = 0.0028571 k( 90) = ( 0.1000000 -0.3000000 -0.4285714), wk = 0.0028571 k( 91) = ( 0.1000000 -0.3000000 -0.2857143), wk = 0.0028571 k( 92) = ( 0.1000000 -0.3000000 -0.1428571), wk = 0.0028571 k( 93) = ( 0.1000000 -0.2000000 -0.0000000), wk = 0.0028571 k( 94) = ( 0.1000000 -0.2000000 0.1428571), wk = 0.0028571 k( 95) = ( 0.1000000 -0.2000000 0.2857143), wk = 0.0028571 k( 96) = ( 0.1000000 -0.2000000 0.4285714), wk = 0.0028571 k( 97) = ( 0.1000000 -0.2000000 -0.4285714), wk = 0.0028571 k( 98) = ( 0.1000000 -0.2000000 -0.2857143), wk = 0.0028571 k( 99) = ( 0.1000000 -0.2000000 -0.1428571), wk = 0.0028571 k( 100) = ( 0.1000000 -0.1000000 -0.0000000), wk = 0.0028571 k( 101) = ( 0.1000000 -0.1000000 0.1428571), wk = 0.0057143 k( 102) = ( 0.1000000 -0.1000000 0.2857143), wk = 0.0057143 k( 103) = ( 0.1000000 -0.1000000 0.4285714), wk = 0.0057143 k( 104) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0028571 k( 105) = ( 0.2000000 -0.0000000 0.1428571), wk = 0.0028571 k( 106) = ( 0.2000000 -0.0000000 0.2857143), wk = 0.0028571 k( 107) = ( 0.2000000 -0.0000000 0.4285714), wk = 0.0028571 k( 108) = ( 0.2000000 -0.0000000 -0.4285714), wk = 0.0028571 k( 109) = ( 0.2000000 -0.0000000 -0.2857143), wk = 0.0028571 k( 110) = ( 0.2000000 -0.0000000 -0.1428571), wk = 0.0028571 k( 111) = ( 0.2000000 0.1000000 0.0000000), wk = 0.0028571 k( 112) = ( 0.2000000 0.1000000 0.1428571), wk = 0.0028571 k( 113) = ( 0.2000000 0.1000000 0.2857143), wk = 0.0028571 k( 114) = ( 0.2000000 0.1000000 0.4285714), wk = 0.0028571 k( 115) = ( 0.2000000 0.1000000 -0.4285714), wk = 0.0028571 k( 116) = ( 0.2000000 0.1000000 -0.2857143), wk = 0.0028571 k( 117) = ( 0.2000000 0.1000000 -0.1428571), wk = 0.0028571 k( 118) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0028571 k( 119) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0028571 k( 120) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0028571 k( 121) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0028571 k( 122) = ( 0.2000000 0.2000000 -0.4285714), wk = 0.0028571 k( 123) = ( 0.2000000 0.2000000 -0.2857143), wk = 0.0028571 k( 124) = ( 0.2000000 0.2000000 -0.1428571), wk = 0.0028571 k( 125) = ( 0.2000000 0.3000000 0.0000000), wk = 0.0028571 k( 126) = ( 0.2000000 0.3000000 0.1428571), wk = 0.0028571 k( 127) = ( 0.2000000 0.3000000 0.2857143), wk = 0.0028571 k( 128) = ( 0.2000000 0.3000000 0.4285714), wk = 0.0028571 k( 129) = ( 0.2000000 0.3000000 -0.4285714), wk = 0.0028571 k( 130) = ( 0.2000000 0.3000000 -0.2857143), wk = 0.0028571 k( 131) = ( 0.2000000 0.3000000 -0.1428571), wk = 0.0028571 k( 132) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0028571 k( 133) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0028571 k( 134) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0028571 k( 135) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0028571 k( 136) = ( 0.2000000 0.4000000 -0.4285714), wk = 0.0028571 k( 137) = ( 0.2000000 0.4000000 -0.2857143), wk = 0.0028571 k( 138) = ( 0.2000000 0.4000000 -0.1428571), wk = 0.0028571 k( 139) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0028571 k( 140) = ( 0.2000000 -0.5000000 0.1428571), wk = 0.0028571 k( 141) = ( 0.2000000 -0.5000000 0.2857143), wk = 0.0028571 k( 142) = ( 0.2000000 -0.5000000 0.4285714), wk = 0.0028571 k( 143) = ( 0.2000000 -0.5000000 -0.4285714), wk = 0.0028571 k( 144) = ( 0.2000000 -0.5000000 -0.2857143), wk = 0.0028571 k( 145) = ( 0.2000000 -0.5000000 -0.1428571), wk = 0.0028571 k( 146) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0028571 k( 147) = ( 0.2000000 -0.4000000 0.1428571), wk = 0.0028571 k( 148) = ( 0.2000000 -0.4000000 0.2857143), wk = 0.0028571 k( 149) = ( 0.2000000 -0.4000000 0.4285714), wk = 0.0028571 k( 150) = ( 0.2000000 -0.4000000 -0.4285714), wk = 0.0028571 k( 151) = ( 0.2000000 -0.4000000 -0.2857143), wk = 0.0028571 k( 152) = ( 0.2000000 -0.4000000 -0.1428571), wk = 0.0028571 k( 153) = ( 0.2000000 -0.3000000 0.0000000), wk = 0.0028571 k( 154) = ( 0.2000000 -0.3000000 0.1428571), wk = 0.0028571 k( 155) = ( 0.2000000 -0.3000000 0.2857143), wk = 0.0028571 k( 156) = ( 0.2000000 -0.3000000 0.4285714), wk = 0.0028571 k( 157) = ( 0.2000000 -0.3000000 -0.4285714), wk = 0.0028571 k( 158) = ( 0.2000000 -0.3000000 -0.2857143), wk = 0.0028571 k( 159) = ( 0.2000000 -0.3000000 -0.1428571), wk = 0.0028571 k( 160) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0028571 k( 161) = ( 0.2000000 -0.2000000 0.1428571), wk = 0.0057143 k( 162) = ( 0.2000000 -0.2000000 0.2857143), wk = 0.0057143 k( 163) = ( 0.2000000 -0.2000000 0.4285714), wk = 0.0057143 k( 164) = ( 0.2000000 -0.1000000 -0.0000000), wk = 0.0028571 k( 165) = ( 0.2000000 -0.1000000 0.1428571), wk = 0.0028571 k( 166) = ( 0.2000000 -0.1000000 0.2857143), wk = 0.0028571 k( 167) = ( 0.2000000 -0.1000000 0.4285714), wk = 0.0028571 k( 168) = ( 0.2000000 -0.1000000 -0.4285714), wk = 0.0028571 k( 169) = ( 0.2000000 -0.1000000 -0.2857143), wk = 0.0028571 k( 170) = ( 0.2000000 -0.1000000 -0.1428571), wk = 0.0028571 k( 171) = ( 0.3000000 -0.0000000 0.0000000), wk = 0.0028571 k( 172) = ( 0.3000000 -0.0000000 0.1428571), wk = 0.0028571 k( 173) = ( 0.3000000 -0.0000000 0.2857143), wk = 0.0028571 k( 174) = ( 0.3000000 -0.0000000 0.4285714), wk = 0.0028571 k( 175) = ( 0.3000000 -0.0000000 -0.4285714), wk = 0.0028571 k( 176) = ( 0.3000000 -0.0000000 -0.2857143), wk = 0.0028571 k( 177) = ( 0.3000000 -0.0000000 -0.1428571), wk = 0.0028571 k( 178) = ( 0.3000000 0.1000000 -0.0000000), wk = 0.0028571 k( 179) = ( 0.3000000 0.1000000 0.1428571), wk = 0.0028571 k( 180) = ( 0.3000000 0.1000000 0.2857143), wk = 0.0028571 k( 181) = ( 0.3000000 0.1000000 0.4285714), wk = 0.0028571 k( 182) = ( 0.3000000 0.1000000 -0.4285714), wk = 0.0028571 k( 183) = ( 0.3000000 0.1000000 -0.2857143), wk = 0.0028571 k( 184) = ( 0.3000000 0.1000000 -0.1428571), wk = 0.0028571 k( 185) = ( 0.3000000 0.2000000 -0.0000000), wk = 0.0028571 k( 186) = ( 0.3000000 0.2000000 0.1428571), wk = 0.0028571 k( 187) = ( 0.3000000 0.2000000 0.2857143), wk = 0.0028571 k( 188) = ( 0.3000000 0.2000000 0.4285714), wk = 0.0028571 k( 189) = ( 0.3000000 0.2000000 -0.4285714), wk = 0.0028571 k( 190) = ( 0.3000000 0.2000000 -0.2857143), wk = 0.0028571 k( 191) = ( 0.3000000 0.2000000 -0.1428571), wk = 0.0028571 k( 192) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0028571 k( 193) = ( 0.3000000 0.3000000 0.1428571), wk = 0.0028571 k( 194) = ( 0.3000000 0.3000000 0.2857143), wk = 0.0028571 k( 195) = ( 0.3000000 0.3000000 0.4285714), wk = 0.0028571 k( 196) = ( 0.3000000 0.3000000 -0.4285714), wk = 0.0028571 k( 197) = ( 0.3000000 0.3000000 -0.2857143), wk = 0.0028571 k( 198) = ( 0.3000000 0.3000000 -0.1428571), wk = 0.0028571 k( 199) = ( 0.3000000 0.4000000 -0.0000000), wk = 0.0028571 k( 200) = ( 0.3000000 0.4000000 0.1428571), wk = 0.0028571 k( 201) = ( 0.3000000 0.4000000 0.2857143), wk = 0.0028571 k( 202) = ( 0.3000000 0.4000000 0.4285714), wk = 0.0028571 k( 203) = ( 0.3000000 0.4000000 -0.4285714), wk = 0.0028571 k( 204) = ( 0.3000000 0.4000000 -0.2857143), wk = 0.0028571 k( 205) = ( 0.3000000 0.4000000 -0.1428571), wk = 0.0028571 k( 206) = ( 0.3000000 -0.5000000 0.0000000), wk = 0.0028571 k( 207) = ( 0.3000000 -0.5000000 0.1428571), wk = 0.0028571 k( 208) = ( 0.3000000 -0.5000000 0.2857143), wk = 0.0028571 k( 209) = ( 0.3000000 -0.5000000 0.4285714), wk = 0.0028571 k( 210) = ( 0.3000000 -0.5000000 -0.4285714), wk = 0.0028571 k( 211) = ( 0.3000000 -0.5000000 -0.2857143), wk = 0.0028571 k( 212) = ( 0.3000000 -0.5000000 -0.1428571), wk = 0.0028571 k( 213) = ( 0.3000000 -0.4000000 0.0000000), wk = 0.0028571 k( 214) = ( 0.3000000 -0.4000000 0.1428571), wk = 0.0028571 k( 215) = ( 0.3000000 -0.4000000 0.2857143), wk = 0.0028571 k( 216) = ( 0.3000000 -0.4000000 0.4285714), wk = 0.0028571 k( 217) = ( 0.3000000 -0.4000000 -0.4285714), wk = 0.0028571 k( 218) = ( 0.3000000 -0.4000000 -0.2857143), wk = 0.0028571 k( 219) = ( 0.3000000 -0.4000000 -0.1428571), wk = 0.0028571 k( 220) = ( 0.3000000 -0.3000000 0.0000000), wk = 0.0028571 k( 221) = ( 0.3000000 -0.3000000 0.1428571), wk = 0.0057143 k( 222) = ( 0.3000000 -0.3000000 0.2857143), wk = 0.0057143 k( 223) = ( 0.3000000 -0.3000000 0.4285714), wk = 0.0057143 k( 224) = ( 0.3000000 -0.2000000 -0.0000000), wk = 0.0028571 k( 225) = ( 0.3000000 -0.2000000 0.1428571), wk = 0.0028571 k( 226) = ( 0.3000000 -0.2000000 0.2857143), wk = 0.0028571 k( 227) = ( 0.3000000 -0.2000000 0.4285714), wk = 0.0028571 k( 228) = ( 0.3000000 -0.2000000 -0.4285714), wk = 0.0028571 k( 229) = ( 0.3000000 -0.2000000 -0.2857143), wk = 0.0028571 k( 230) = ( 0.3000000 -0.2000000 -0.1428571), wk = 0.0028571 k( 231) = ( 0.3000000 -0.1000000 -0.0000000), wk = 0.0028571 k( 232) = ( 0.3000000 -0.1000000 0.1428571), wk = 0.0028571 k( 233) = ( 0.3000000 -0.1000000 0.2857143), wk = 0.0028571 k( 234) = ( 0.3000000 -0.1000000 0.4285714), wk = 0.0028571 k( 235) = ( 0.3000000 -0.1000000 -0.4285714), wk = 0.0028571 k( 236) = ( 0.3000000 -0.1000000 -0.2857143), wk = 0.0028571 k( 237) = ( 0.3000000 -0.1000000 -0.1428571), wk = 0.0028571 k( 238) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0028571 k( 239) = ( 0.4000000 -0.0000000 0.1428571), wk = 0.0028571 k( 240) = ( 0.4000000 -0.0000000 0.2857143), wk = 0.0028571 k( 241) = ( 0.4000000 -0.0000000 0.4285714), wk = 0.0028571 k( 242) = ( 0.4000000 -0.0000000 -0.4285714), wk = 0.0028571 k( 243) = ( 0.4000000 -0.0000000 -0.2857143), wk = 0.0028571 k( 244) = ( 0.4000000 -0.0000000 -0.1428571), wk = 0.0028571 k( 245) = ( 0.4000000 0.1000000 -0.0000000), wk = 0.0028571 k( 246) = ( 0.4000000 0.1000000 0.1428571), wk = 0.0028571 k( 247) = ( 0.4000000 0.1000000 0.2857143), wk = 0.0028571 k( 248) = ( 0.4000000 0.1000000 0.4285714), wk = 0.0028571 k( 249) = ( 0.4000000 0.1000000 -0.4285714), wk = 0.0028571 k( 250) = ( 0.4000000 0.1000000 -0.2857143), wk = 0.0028571 k( 251) = ( 0.4000000 0.1000000 -0.1428571), wk = 0.0028571 k( 252) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0028571 k( 253) = ( 0.4000000 0.2000000 0.1428571), wk = 0.0028571 k( 254) = ( 0.4000000 0.2000000 0.2857143), wk = 0.0028571 k( 255) = ( 0.4000000 0.2000000 0.4285714), wk = 0.0028571 k( 256) = ( 0.4000000 0.2000000 -0.4285714), wk = 0.0028571 k( 257) = ( 0.4000000 0.2000000 -0.2857143), wk = 0.0028571 k( 258) = ( 0.4000000 0.2000000 -0.1428571), wk = 0.0028571 k( 259) = ( 0.4000000 0.3000000 -0.0000000), wk = 0.0028571 k( 260) = ( 0.4000000 0.3000000 0.1428571), wk = 0.0028571 k( 261) = ( 0.4000000 0.3000000 0.2857143), wk = 0.0028571 k( 262) = ( 0.4000000 0.3000000 0.4285714), wk = 0.0028571 k( 263) = ( 0.4000000 0.3000000 -0.4285714), wk = 0.0028571 k( 264) = ( 0.4000000 0.3000000 -0.2857143), wk = 0.0028571 k( 265) = ( 0.4000000 0.3000000 -0.1428571), wk = 0.0028571 k( 266) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0028571 k( 267) = ( 0.4000000 0.4000000 0.1428571), wk = 0.0028571 k( 268) = ( 0.4000000 0.4000000 0.2857143), wk = 0.0028571 k( 269) = ( 0.4000000 0.4000000 0.4285714), wk = 0.0028571 k( 270) = ( 0.4000000 0.4000000 -0.4285714), wk = 0.0028571 k( 271) = ( 0.4000000 0.4000000 -0.2857143), wk = 0.0028571 k( 272) = ( 0.4000000 0.4000000 -0.1428571), wk = 0.0028571 k( 273) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0028571 k( 274) = ( 0.4000000 -0.5000000 0.1428571), wk = 0.0028571 k( 275) = ( 0.4000000 -0.5000000 0.2857143), wk = 0.0028571 k( 276) = ( 0.4000000 -0.5000000 0.4285714), wk = 0.0028571 k( 277) = ( 0.4000000 -0.5000000 -0.4285714), wk = 0.0028571 k( 278) = ( 0.4000000 -0.5000000 -0.2857143), wk = 0.0028571 k( 279) = ( 0.4000000 -0.5000000 -0.1428571), wk = 0.0028571 k( 280) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0028571 k( 281) = ( 0.4000000 -0.4000000 0.1428571), wk = 0.0057143 k( 282) = ( 0.4000000 -0.4000000 0.2857143), wk = 0.0057143 k( 283) = ( 0.4000000 -0.4000000 0.4285714), wk = 0.0057143 k( 284) = ( 0.4000000 -0.3000000 0.0000000), wk = 0.0028571 k( 285) = ( 0.4000000 -0.3000000 0.1428571), wk = 0.0028571 k( 286) = ( 0.4000000 -0.3000000 0.2857143), wk = 0.0028571 k( 287) = ( 0.4000000 -0.3000000 0.4285714), wk = 0.0028571 k( 288) = ( 0.4000000 -0.3000000 -0.4285714), wk = 0.0028571 k( 289) = ( 0.4000000 -0.3000000 -0.2857143), wk = 0.0028571 k( 290) = ( 0.4000000 -0.3000000 -0.1428571), wk = 0.0028571 k( 291) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0028571 k( 292) = ( 0.4000000 -0.2000000 0.1428571), wk = 0.0028571 k( 293) = ( 0.4000000 -0.2000000 0.2857143), wk = 0.0028571 k( 294) = ( 0.4000000 -0.2000000 0.4285714), wk = 0.0028571 k( 295) = ( 0.4000000 -0.2000000 -0.4285714), wk = 0.0028571 k( 296) = ( 0.4000000 -0.2000000 -0.2857143), wk = 0.0028571 k( 297) = ( 0.4000000 -0.2000000 -0.1428571), wk = 0.0028571 k( 298) = ( 0.4000000 -0.1000000 -0.0000000), wk = 0.0028571 k( 299) = ( 0.4000000 -0.1000000 0.1428571), wk = 0.0028571 k( 300) = ( 0.4000000 -0.1000000 0.2857143), wk = 0.0028571 k( 301) = ( 0.4000000 -0.1000000 0.4285714), wk = 0.0028571 k( 302) = ( 0.4000000 -0.1000000 -0.4285714), wk = 0.0028571 k( 303) = ( 0.4000000 -0.1000000 -0.2857143), wk = 0.0028571 k( 304) = ( 0.4000000 -0.1000000 -0.1428571), wk = 0.0028571 k( 305) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0014286 k( 306) = ( -0.5000000 0.0000000 0.1428571), wk = 0.0028571 k( 307) = ( -0.5000000 0.0000000 0.2857143), wk = 0.0028571 k( 308) = ( -0.5000000 0.0000000 0.4285714), wk = 0.0028571 k( 309) = ( -0.5000000 0.1000000 0.0000000), wk = 0.0028571 k( 310) = ( -0.5000000 0.1000000 0.1428571), wk = 0.0028571 k( 311) = ( -0.5000000 0.1000000 0.2857143), wk = 0.0028571 k( 312) = ( -0.5000000 0.1000000 0.4285714), wk = 0.0028571 k( 313) = ( -0.5000000 0.1000000 -0.4285714), wk = 0.0028571 k( 314) = ( -0.5000000 0.1000000 -0.2857143), wk = 0.0028571 k( 315) = ( -0.5000000 0.1000000 -0.1428571), wk = 0.0028571 k( 316) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0028571 k( 317) = ( -0.5000000 0.2000000 0.1428571), wk = 0.0028571 k( 318) = ( -0.5000000 0.2000000 0.2857143), wk = 0.0028571 k( 319) = ( -0.5000000 0.2000000 0.4285714), wk = 0.0028571 k( 320) = ( -0.5000000 0.2000000 -0.4285714), wk = 0.0028571 k( 321) = ( -0.5000000 0.2000000 -0.2857143), wk = 0.0028571 k( 322) = ( -0.5000000 0.2000000 -0.1428571), wk = 0.0028571 k( 323) = ( -0.5000000 0.3000000 -0.0000000), wk = 0.0028571 k( 324) = ( -0.5000000 0.3000000 0.1428571), wk = 0.0028571 k( 325) = ( -0.5000000 0.3000000 0.2857143), wk = 0.0028571 k( 326) = ( -0.5000000 0.3000000 0.4285714), wk = 0.0028571 k( 327) = ( -0.5000000 0.3000000 -0.4285714), wk = 0.0028571 k( 328) = ( -0.5000000 0.3000000 -0.2857143), wk = 0.0028571 k( 329) = ( -0.5000000 0.3000000 -0.1428571), wk = 0.0028571 k( 330) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0028571 k( 331) = ( -0.5000000 0.4000000 0.1428571), wk = 0.0028571 k( 332) = ( -0.5000000 0.4000000 0.2857143), wk = 0.0028571 k( 333) = ( -0.5000000 0.4000000 0.4285714), wk = 0.0028571 k( 334) = ( -0.5000000 0.4000000 -0.4285714), wk = 0.0028571 k( 335) = ( -0.5000000 0.4000000 -0.2857143), wk = 0.0028571 k( 336) = ( -0.5000000 0.4000000 -0.1428571), wk = 0.0028571 k( 337) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0014286 k( 338) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0028571 k( 339) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0028571 k( 340) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0028571 Dense grid: 4561 G-vectors FFT dimensions: ( 24, 24, 24) Smooth grid: 2603 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 26, 16) NL pseudopotentials 0.01 Mb ( 13, 28) Each V/rho on FFT grid 0.01 Mb ( 576) Each G-vector array 0.00 Mb ( 129) G-vector shells 0.00 Mb ( 64) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.03 Mb ( 26, 64) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.01 Mb ( 28, 2, 16) Arrays for rho mixing 0.07 Mb ( 576, 8) Initial potential from superposition of free atoms starting charge 7.99860, renormalised to 8.00000 Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 1.5 secs per-process dynamical memory: 6.9 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.27E-05, avg # of iterations = 2.3 total cpu time spent up to now is 9.3 secs total energy = -23.51871108 Ry Harris-Foulkes estimate = -23.51922415 Ry estimated scf accuracy < 0.00712475 Ry iteration # 2 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.91E-05, avg # of iterations = 1.0 total cpu time spent up to now is 11.8 secs total energy = -23.51884868 Ry Harris-Foulkes estimate = -23.51883719 Ry estimated scf accuracy < 0.00060172 Ry iteration # 3 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-06, avg # of iterations = 1.1 total cpu time spent up to now is 14.4 secs total energy = -23.51886284 Ry Harris-Foulkes estimate = -23.51886371 Ry estimated scf accuracy < 0.00000397 Ry iteration # 4 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-08, avg # of iterations = 2.1 total cpu time spent up to now is 17.9 secs total energy = -23.51886336 Ry Harris-Foulkes estimate = -23.51886336 Ry estimated scf accuracy < 0.00000002 Ry iteration # 5 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 2.2 total cpu time spent up to now is 21.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 327 PWs) bands (ev): -4.9586 -4.9586 6.3041 6.3041 6.9293 6.9293 7.1126 7.1126 12.6727 12.6727 18.4422 18.4422 18.8111 18.8111 18.8342 18.8342 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.1533 ( 329 PWs) bands (ev): -4.7030 -4.7030 3.9511 3.9511 7.2924 7.2924 8.6813 8.6813 14.1076 14.1076 16.2912 16.2912 17.4071 17.4071 18.8331 18.8331 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.3066 ( 319 PWs) bands (ev): -3.9365 -3.9365 1.3453 1.3453 8.1120 8.1120 9.9790 9.9790 13.6417 13.6417 15.1927 15.1927 17.6292 17.6292 18.3472 18.3472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4600 ( 322 PWs) bands (ev): -2.6628 -2.6628 -0.8922 -0.8922 9.4629 9.4629 11.3188 11.3188 11.3671 11.3671 13.1017 13.1017 18.0649 18.0649 18.1482 18.1482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1478 0.0537 ( 325 PWs) bands (ev): -4.6888 -4.6888 5.5979 5.5979 6.9766 6.9766 8.2365 8.2365 13.2214 13.2214 16.4516 16.4516 16.9412 16.9412 17.9834 17.9834 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.1478 0.2070 ( 327 PWs) bands (ev): -4.2544 -4.2544 3.2129 3.2129 7.1849 7.1849 9.9030 9.9030 14.5292 14.5292 15.4461 15.4461 16.1956 16.1956 16.8662 16.8662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1478 0.3603 ( 320 PWs) bands (ev): -3.3104 -3.3104 0.7415 0.7415 8.1423 8.1423 11.2091 11.2091 12.2289 12.2289 14.9666 14.9666 15.6606 15.6606 16.6539 16.6539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1478 0.5136 ( 323 PWs) bands (ev): -1.8627 -1.8627 -1.3321 -1.3321 9.6202 9.6202 10.1633 10.1633 12.6993 12.6993 13.2067 13.2067 15.2574 15.2574 16.2856 16.2856 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.5838 0.5838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1478-0.4063 ( 324 PWs) bands (ev): -2.9285 -2.9285 0.0717 0.0717 8.5335 8.5335 11.5567 11.5567 11.6372 11.6372 14.4511 14.4511 15.4630 15.4630 16.4802 16.4802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1478-0.2530 ( 325 PWs) bands (ev): -4.0246 -4.0246 2.4401 2.4401 7.4132 7.4132 10.2990 10.2990 13.8455 13.8455 15.8380 15.8380 16.3542 16.3542 16.6523 16.6523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1478-0.0997 ( 325 PWs) bands (ev): -4.6121 -4.6121 4.9960 4.9960 6.9020 6.9020 8.8037 8.8037 13.6317 13.6317 16.0054 16.0054 16.8174 16.8174 17.6667 17.6667 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.2956 0.1073 ( 326 PWs) bands (ev): -3.8804 -3.8804 5.1212 5.1212 6.9861 6.9861 10.1160 10.1160 12.7244 12.7244 13.9324 13.9324 14.6513 14.6513 16.4331 16.4331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2956 0.2607 ( 324 PWs) bands (ev): -3.2685 -3.2685 2.9488 2.9488 7.0973 7.0973 11.1159 11.1159 12.2532 12.2532 13.4016 13.4016 14.6089 14.6089 17.0250 17.0250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2956 0.4140 ( 325 PWs) bands (ev): -2.1508 -2.1508 0.6538 0.6538 8.1048 8.1048 10.3594 10.3594 11.7132 11.7132 13.2829 13.2829 14.1106 14.1106 16.4276 16.4276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2956 0.5673 ( 329 PWs) bands (ev): -1.2416 -1.2416 -0.5383 -0.5383 8.8892 8.8892 9.5897 9.5897 11.3592 11.3592 13.2961 13.2961 14.7802 14.7802 15.4078 15.4078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9295 0.9295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2956-0.3526 ( 323 PWs) bands (ev): -2.6581 -2.6581 1.5331 1.5331 7.6395 7.6395 10.7552 10.7552 12.1318 12.1318 13.1407 13.1407 14.0672 14.0672 17.0548 17.0548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2956-0.1993 ( 325 PWs) bands (ev): -3.5742 -3.5742 3.9119 3.9119 6.8798 6.8798 10.9984 10.9984 12.2600 12.2600 13.7506 13.7506 15.2853 15.2853 15.9393 15.9393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2956-0.0460 ( 326 PWs) bands (ev): -3.9824 -3.9824 5.4802 5.4802 7.5308 7.5308 9.3103 9.3103 13.1278 13.1278 13.7370 13.7370 14.2679 14.2679 16.8235 16.8237 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.4433 0.1610 ( 325 PWs) bands (ev): -2.5389 -2.5389 5.0701 5.0701 7.2149 7.2149 8.7320 8.7320 11.1592 11.1592 12.7957 12.7957 14.3509 14.3509 15.2911 15.2911 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.4433 0.3143 ( 324 PWs) bands (ev): -1.7554 -1.7554 3.1538 3.1538 7.0662 7.0662 8.0955 8.0955 11.0107 11.0107 13.1570 13.1570 14.7299 14.7299 15.8049 15.8049 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.4433 0.4676 ( 327 PWs) bands (ev): -0.4775 -0.4775 1.0759 1.0759 6.9546 6.9546 8.7528 8.7528 10.2070 10.2070 11.7150 11.7150 16.2220 16.2220 17.2645 17.2645 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.4433 0.6210 ( 325 PWs) bands (ev): -0.6268 -0.6268 1.2693 1.2693 6.9689 6.9689 8.6534 8.6534 10.3085 10.3085 11.7918 11.7918 16.0821 16.0821 17.2452 17.2452 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.4433-0.2990 ( 324 PWs) bands (ev): -1.8562 -1.8562 3.3718 3.3718 7.0574 7.0574 8.1043 8.1043 11.0628 11.0628 13.3550 13.3550 14.5766 14.5766 15.5988 15.5988 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.4433-0.1457 ( 323 PWs) bands (ev): -2.5896 -2.5896 5.1845 5.1845 7.3146 7.3146 8.8420 8.8420 11.1078 11.1078 12.5733 12.5733 14.3203 14.3203 15.4303 15.4303 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.4433 0.0077 ( 328 PWs) bands (ev): -2.8179 -2.8179 5.5261 5.5261 8.4716 8.4716 9.9065 9.9065 10.5132 10.5132 10.6848 10.6848 14.7906 14.7906 15.1488 15.1488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5911 0.2147 ( 321 PWs) bands (ev): -0.6956 -0.6956 4.4551 4.4551 6.5790 6.5790 7.6610 7.6610 8.9763 8.9763 12.6287 12.6287 14.0408 14.0408 15.5124 15.5124 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 k = 0.0000 0.5911 0.3680 ( 325 PWs) bands (ev): 0.2224 0.2224 3.3511 3.3511 5.0251 5.0251 7.9680 7.9680 9.3590 9.3590 12.5155 12.5155 14.1023 14.1023 16.9435 16.9435 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 k = 0.0000 0.5911 0.5213 ( 322 PWs) bands (ev): 1.4722 1.4722 1.9886 1.9886 4.3285 4.3285 8.3057 8.3057 9.9733 9.9733 10.9209 10.9209 16.5617 16.5617 17.0331 17.0331 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.5911 0.6746 ( 325 PWs) bands (ev): 0.4582 0.4582 3.0911 3.0911 4.7833 4.7833 8.0807 8.0807 9.4370 9.4370 12.1262 12.1262 14.5603 14.5603 17.2348 17.2348 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 k = 0.0000 0.5911-0.2453 ( 321 PWs) bands (ev): -0.5489 -0.5489 4.2452 4.2452 6.3214 6.3214 7.6011 7.6011 9.0933 9.0933 12.7442 12.7442 14.0035 14.0035 15.6118 15.6118 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 k = 0.0000 0.5911-0.0920 ( 323 PWs) bands (ev): -1.0895 -1.0895 5.2542 5.2542 6.7512 6.7512 7.8790 7.8790 9.4082 9.4082 12.6032 12.6032 13.0226 13.0226 15.1618 15.1618 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 k = 0.0000 0.5911 0.0613 ( 326 PWs) bands (ev): -1.1390 -1.1390 5.4062 5.4062 6.7637 6.7637 7.6936 7.6936 9.8368 9.8368 12.1680 12.1680 13.2882 13.2882 14.7801 14.7801 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.7389-0.2683 ( 324 PWs) bands (ev): 1.0678 1.0678 2.5151 2.5151 7.2746 7.2746 7.3766 7.3766 7.9646 7.9646 11.8732 11.8732 13.9319 13.9319 16.0685 16.0685 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 k = 0.0000-0.7389-0.1150 ( 324 PWs) bands (ev): 0.8796 0.8796 3.1633 3.1633 5.5866 5.5866 7.3904 7.3904 9.4481 9.4481 12.3572 12.3572 13.0778 13.0778 16.7264 16.7264 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 k = 0.0000-0.7389 0.0383 ( 324 PWs) bands (ev): 0.8010 0.8010 3.7668 3.7668 4.7528 4.7528 7.3456 7.3456 10.2370 10.2370 11.5241 11.5241 14.2012 14.2012 15.5880 15.5880 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.7389 0.1917 ( 324 PWs) bands (ev): 1.0006 1.0006 2.6986 2.6986 6.5168 6.5168 7.4455 7.4455 8.5912 8.5912 12.1534 12.1534 13.4072 13.4072 16.5690 16.5690 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 k = 0.1000 0.1088 0.0537 ( 325 PWs) bands (ev): -4.6888 -4.6888 5.5979 5.5979 6.9766 6.9766 8.2365 8.2365 13.2214 13.2214 16.4516 16.4516 16.9412 16.9412 17.9834 17.9834 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.1088 0.2070 ( 327 PWs) bands (ev): -4.2544 -4.2544 3.2129 3.2129 7.1849 7.1849 9.9030 9.9030 14.5292 14.5292 15.4461 15.4461 16.1956 16.1956 16.8662 16.8662 occupation numbers 1.0000 1.0000 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 = 0.1000 0.1088 0.3603 ( 320 PWs) bands (ev): -3.3104 -3.3104 0.7415 0.7415 8.1423 8.1423 11.2091 11.2091 12.2289 12.2289 14.9666 14.9666 15.6606 15.6606 16.6539 16.6539 occupation numbers 1.0000 1.0000 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 = 0.1000 0.1088 0.5136 ( 323 PWs) bands (ev): -1.8627 -1.8627 -1.3321 -1.3321 9.6202 9.6202 10.1633 10.1633 12.6993 12.6993 13.2067 13.2067 15.2574 15.2574 16.2856 16.2856 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.5838 0.5838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1088-0.4063 ( 324 PWs) bands (ev): -2.9285 -2.9285 0.0717 0.0717 8.5335 8.5335 11.5567 11.5567 11.6372 11.6372 14.4511 14.4511 15.4630 15.4630 16.4802 16.4802 occupation numbers 1.0000 1.0000 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 = 0.1000 0.1088-0.2530 ( 325 PWs) bands (ev): -4.0246 -4.0246 2.4401 2.4401 7.4132 7.4132 10.2990 10.2990 13.8455 13.8455 15.8380 15.8380 16.3542 16.3542 16.6523 16.6523 occupation numbers 1.0000 1.0000 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 = 0.1000 0.1088-0.0997 ( 325 PWs) bands (ev): -4.6121 -4.6121 4.9960 4.9960 6.9020 6.9020 8.8037 8.8037 13.6317 13.6317 16.0054 16.0054 16.8174 16.8174 17.6666 17.6667 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.2566 0.1073 ( 328 PWs) bands (ev): -4.0055 -4.0055 5.5409 5.5409 7.8562 7.8562 8.9421 8.9421 13.3375 13.3375 13.5654 13.5654 14.1885 14.1885 16.8622 16.8623 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.2566 0.2607 ( 324 PWs) bands (ev): -3.3929 -3.3929 2.8951 2.8951 8.4377 8.4377 10.3570 10.3570 12.2817 12.2817 12.9743 12.9743 15.9645 15.9645 16.2542 16.2542 occupation numbers 1.0000 1.0000 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 = 0.1000 0.2566 0.4140 ( 326 PWs) bands (ev): -2.2733 -2.2733 0.5456 0.5456 9.4226 9.4226 11.2226 11.2226 11.6899 11.6899 12.7254 12.7254 14.0258 14.0258 14.3886 14.3886 occupation numbers 1.0000 1.0000 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 = 0.1000 0.2566 0.5673 ( 330 PWs) bands (ev): -1.3614 -1.3614 -0.6555 -0.6555 10.1212 10.1212 10.5847 10.5847 12.5820 12.5820 12.8949 12.8949 13.2309 13.2309 13.3137 13.3137 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2566-0.3526 ( 325 PWs) bands (ev): -2.7817 -2.7817 1.4371 1.4371 8.9896 8.9896 11.1094 11.1094 11.6672 11.6672 12.7563 12.7563 14.7422 14.7422 15.1568 15.1568 occupation numbers 1.0000 1.0000 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 = 0.1000 0.2566-0.1993 ( 322 PWs) bands (ev): -3.6990 -3.6990 3.9333 3.9333 8.1507 8.1507 9.8456 9.8456 12.7140 12.7140 13.1986 13.1986 15.7288 15.7288 16.6642 16.6642 occupation numbers 1.0000 1.0000 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 = 0.1000 0.2566-0.0460 ( 332 PWs) bands (ev): -4.1077 -4.1077 6.5742 6.5742 7.7487 7.7487 8.1954 8.1954 13.5884 13.5884 13.6777 13.6777 13.7429 13.7429 16.7230 16.7230 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.4044 0.1610 ( 325 PWs) bands (ev): -2.7874 -2.7874 5.4992 5.4992 8.1964 8.1964 9.6010 9.6010 10.6121 10.6121 11.1995 11.1995 14.5564 14.5564 15.4240 15.4240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8524 0.8524 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4044 0.3143 ( 326 PWs) bands (ev): -2.0010 -2.0010 3.0234 3.0234 8.1493 8.1493 9.1758 9.1758 10.5827 10.5827 12.4813 12.4813 14.9217 14.9217 16.0689 16.0689 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.4044 0.4676 ( 326 PWs) bands (ev): -0.7144 -0.7144 0.8574 0.8574 7.9319 7.9319 8.9654 8.9654 11.4607 11.4607 12.9892 12.9892 13.8778 13.8778 15.3433 15.3433 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.4044 0.6210 ( 326 PWs) bands (ev): -0.8652 -0.8652 1.0550 1.0550 7.9471 7.9471 8.9784 8.9784 11.3351 11.3351 13.1723 13.1723 13.7304 13.7304 15.4930 15.4930 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.4044-0.2990 ( 326 PWs) bands (ev): -2.1023 -2.1023 3.2609 3.2609 8.1692 8.1692 9.2055 9.2055 10.5514 10.5514 12.3508 12.3508 15.0939 15.0939 15.9703 15.9703 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.4044-0.1457 ( 325 PWs) bands (ev): -2.8382 -2.8382 5.7491 5.7491 8.1901 8.1901 9.6464 9.6464 10.6144 10.6144 11.0907 11.0907 14.4362 14.4362 15.3356 15.3356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1700 0.1700 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4044 0.0077 ( 328 PWs) bands (ev): -3.0671 -3.0671 7.3415 7.3415 8.4409 8.4409 9.0848 9.0848 10.6274 10.6274 10.7534 10.7534 14.2605 14.2605 14.5170 14.5170 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.5521 0.2147 ( 321 PWs) bands (ev): -1.0574 -1.0574 5.1656 5.1656 6.7506 6.7506 7.9671 7.9671 9.2046 9.2046 12.8105 12.8105 12.9249 12.9249 15.3276 15.3276 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 k = 0.1000 0.5521 0.3680 ( 326 PWs) bands (ev): -0.1183 -0.1183 3.4361 3.4361 5.4241 5.4241 7.4460 7.4460 10.4784 10.4784 14.0836 14.0836 14.7901 14.7901 15.0886 15.0886 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.5521 0.5213 ( 323 PWs) bands (ev): 1.2650 1.2650 1.6386 1.6386 5.0092 5.0092 7.2085 7.2085 11.8992 11.8992 12.5701 12.5701 16.0248 16.0248 16.5826 16.5826 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.5521 0.6746 ( 325 PWs) bands (ev): 0.1262 0.1262 3.0605 3.0605 5.2806 5.2806 7.3688 7.3688 10.7583 10.7583 13.8619 13.8619 15.1396 15.1396 15.3672 15.3672 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.5521-0.2453 ( 324 PWs) bands (ev): -0.9082 -0.9082 4.8533 4.8533 6.4000 6.4000 7.8551 7.8551 9.4507 9.4507 13.1469 13.1469 13.2419 13.2419 15.4141 15.4141 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 k = 0.1000 0.5521-0.0920 ( 321 PWs) bands (ev): -1.4565 -1.4565 6.3102 6.3102 8.0668 8.0668 8.2651 8.2651 8.5433 8.5433 11.1985 11.1985 12.6521 12.6521 14.3307 14.3307 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 k = 0.1000 0.5521 0.0613 ( 322 PWs) bands (ev): -1.5065 -1.5065 6.5806 6.5806 7.8514 7.8514 8.3283 8.3283 8.8861 8.8861 10.8062 10.8062 12.8014 12.8014 13.9903 13.9903 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 k = 0.1000 0.6999 0.2683 ( 326 PWs) bands (ev): 0.9517 0.9517 2.8584 2.8584 6.1419 6.1419 7.4261 7.4261 8.9354 8.9354 12.3911 12.3911 13.0744 13.0744 16.8071 16.8071 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 k = 0.1000 0.6999 0.4216 ( 327 PWs) bands (ev): 1.3748 1.3748 2.8271 2.8271 5.0072 5.0072 6.2182 6.2182 10.9520 10.9520 13.7300 13.7300 14.1023 14.1023 16.0797 16.0797 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.6999 0.5750 ( 328 PWs) bands (ev): 1.4040 1.4040 3.2131 3.2131 4.3594 4.3594 6.0164 6.0164 11.8672 11.8672 13.2390 13.2390 14.9673 14.9673 16.0058 16.0058 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.6999 0.7283 ( 324 PWs) bands (ev): 1.2238 1.2238 2.6786 2.6786 5.6600 5.6600 6.6983 6.6983 9.9274 9.9274 12.9363 12.9363 14.0023 14.0023 16.1000 16.1000 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.6999-0.1917 ( 320 PWs) bands (ev): 0.6770 0.6770 3.2662 3.2662 6.4105 6.4105 7.8495 7.8495 8.4625 8.4625 11.9631 11.9631 12.3468 12.3468 16.9407 16.9407 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 k = 0.1000 0.6999-0.0383 ( 325 PWs) bands (ev): 0.3659 0.3659 4.4871 4.4871 5.3665 5.3665 8.1611 8.1611 8.9375 8.9375 10.4904 10.4904 13.7001 13.7001 14.9651 14.9651 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 k = 0.1000 0.6999 0.1150 ( 322 PWs) bands (ev): 0.4727 0.4727 3.8286 3.8286 6.0881 6.0881 7.8444 7.8444 8.8211 8.8211 11.0767 11.0767 12.7581 12.7581 16.1491 16.1492 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 k = 0.1000-0.6301-0.2147 ( 321 PWs) bands (ev): -0.1004 -0.1004 3.7067 3.7067 5.4761 5.4761 7.7879 7.7879 9.2753 9.2753 13.0605 13.0605 13.5513 13.5513 16.4206 16.4206 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 k = 0.1000-0.6301-0.0613 ( 328 PWs) bands (ev): -0.5298 -0.5298 4.0370 4.0370 5.9738 5.9738 7.1422 7.1422 10.8170 10.8170 13.4692 13.4692 14.4379 14.4379 15.2631 15.2631 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.6301 0.0920 ( 327 PWs) bands (ev): -0.4815 -0.4815 4.0117 4.0117 5.7879 5.7879 7.4380 7.4380 10.3235 10.3235 13.8804 13.8804 14.2054 14.2054 15.1963 15.1963 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.6301 0.2453 ( 321 PWs) bands (ev): 0.0405 0.0405 3.5868 3.5868 5.4857 5.4857 7.4550 7.4550 9.4590 9.4590 12.6924 12.6924 13.4062 13.4062 16.9136 16.9136 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 k = 0.1000-0.6301-0.6746 ( 325 PWs) bands (ev): 0.9712 0.9712 2.9750 2.9750 4.8174 4.8174 6.9260 6.9260 9.4598 9.4598 11.3539 11.3539 14.2307 14.2307 18.3039 18.3039 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 k = 0.1000-0.6301-0.5213 ( 325 PWs) bands (ev): 1.6877 1.6877 2.5543 2.5543 4.0872 4.0872 7.8386 7.8386 8.3005 8.3005 11.1696 11.1696 16.1215 16.1215 16.7962 16.7962 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 k = 0.1000-0.6301-0.3680 ( 326 PWs) bands (ev): 0.7613 0.7613 3.0916 3.0916 5.0823 5.0823 6.7975 6.7975 9.6702 9.6702 11.4864 11.4864 13.8736 13.8736 18.3147 18.3147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0343 0.0343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4823-0.1610 ( 324 PWs) bands (ev): -2.0430 -2.0430 3.8040 3.8040 7.0336 7.0336 8.1687 8.1687 11.1505 11.1505 13.7220 13.7220 14.3007 14.3007 15.2149 15.2149 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.4823-0.0077 ( 329 PWs) bands (ev): -2.3201 -2.3201 3.7323 3.7323 8.4461 8.4461 9.3739 9.3739 10.7895 10.7895 11.4080 11.4080 15.6878 15.6879 15.8525 15.8525 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.4823 0.1457 ( 324 PWs) bands (ev): -2.0933 -2.0933 3.7995 3.7995 7.2175 7.2175 8.3240 8.3240 11.0366 11.0366 13.7536 13.7536 14.1905 14.1905 15.2727 15.2727 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.4823 0.2990 ( 326 PWs) bands (ev): -1.3663 -1.3663 3.3505 3.3505 5.9213 5.9213 7.1842 7.1842 10.7831 10.7831 12.8870 12.8870 15.4509 15.4509 16.6652 16.6652 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.4823-0.6210 ( 329 PWs) bands (ev): -0.1575 -0.1575 1.6645 1.6645 6.0804 6.0804 7.1149 7.1149 8.8101 8.8101 12.7784 12.7784 17.4392 17.4392 18.3806 18.3806 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 k = 0.1000-0.4823-0.4676 ( 329 PWs) bands (ev): -0.0121 -0.0121 1.4853 1.4853 6.0905 6.0905 7.1949 7.1949 8.6352 8.6352 12.7672 12.7672 17.6545 17.6545 18.4687 18.4687 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 k = 0.1000-0.4823-0.3143 ( 328 PWs) bands (ev): -1.2666 -1.2666 3.2166 3.2166 5.9005 5.9005 7.1181 7.1181 10.5906 10.5906 12.8830 12.8830 15.5912 15.5912 16.8863 16.8863 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.3345-0.1073 ( 326 PWs) bands (ev): -3.5054 -3.5054 3.6739 3.6739 6.9198 6.9198 11.0698 11.0698 12.2296 12.2296 13.6746 13.6746 15.1005 15.1005 16.2097 16.2097 occupation numbers 1.0000 1.0000 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 = 0.1000-0.3345 0.0460 ( 323 PWs) bands (ev): -3.6072 -3.6072 3.6736 3.6736 7.8474 7.8474 10.3398 10.3398 12.4146 12.4146 13.3482 13.3482 15.9270 15.9270 16.0782 16.0782 occupation numbers 1.0000 1.0000 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 = 0.1000-0.3345 0.1993 ( 331 PWs) bands (ev): -3.2004 -3.2004 3.4612 3.4612 5.7719 5.7719 10.8107 10.8107 12.6882 12.6882 13.5413 13.5413 15.0556 15.0556 16.6745 16.6745 occupation numbers 1.0000 1.0000 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 = 0.1000-0.3345 0.3526 ( 332 PWs) bands (ev): -2.2886 -2.2886 1.7804 1.7804 5.8120 5.8120 9.5036 9.5036 10.9067 10.9067 14.7961 14.7961 15.7633 15.7633 18.2972 18.2972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3345-0.5673 ( 330 PWs) bands (ev): -0.8864 -0.8864 -0.1935 -0.1935 7.0525 7.0525 7.7538 7.7538 10.2892 10.2892 14.7400 14.7400 17.2453 17.2453 17.8724 17.8724 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.3345-0.4140 ( 328 PWs) bands (ev): -1.7849 -1.7849 0.9593 0.9593 6.2331 6.2331 8.8098 8.8098 10.5314 10.5314 14.7907 14.7907 16.3361 16.3361 18.4804 18.4804 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.3345-0.2607 ( 328 PWs) bands (ev): -2.8958 -2.8958 2.9468 2.9468 5.5245 5.5245 10.3549 10.3549 11.9005 11.9005 14.2804 14.2804 15.2493 15.2493 17.2800 17.2800 occupation numbers 1.0000 1.0000 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 = 0.1000-0.1868-0.0537 ( 327 PWs) bands (ev): -4.4384 -4.4384 3.9949 3.9949 7.0128 7.0128 9.4724 9.4724 14.5129 14.5129 15.2457 15.2457 16.4826 16.4826 17.2111 17.2111 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.1868 0.0997 ( 328 PWs) bands (ev): -4.3618 -4.3618 3.9207 3.9207 6.3695 6.3695 10.2237 10.2237 14.5466 14.5466 14.8091 14.8091 16.1311 16.1311 17.4024 17.4024 occupation numbers 1.0000 1.0000 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 = 0.1000-0.1868 0.2530 ( 330 PWs) bands (ev): -3.7752 -3.7752 2.5039 2.5039 5.6365 5.6365 11.9366 11.9366 12.3969 12.3969 15.0322 15.0322 17.0094 17.0094 17.6458 17.6458 occupation numbers 1.0000 1.0000 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 = 0.1000-0.1868 0.4063 ( 329 PWs) bands (ev): -2.6824 -2.6824 0.2843 0.2843 6.5626 6.5626 9.5696 9.5696 13.5898 13.5898 14.6584 14.6584 16.8664 16.8664 17.8779 17.8779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9830 0.9830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1868-0.5136 ( 330 PWs) bands (ev): -1.6228 -1.6228 -1.0967 -1.0967 7.6143 7.6143 8.1536 8.1536 13.7747 13.7747 15.2075 15.2075 16.0006 16.0006 17.5884 17.5884 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.1868-0.3603 ( 329 PWs) bands (ev): -3.0629 -3.0629 0.9336 0.9336 6.2014 6.2014 10.2468 10.2468 13.3217 13.3217 14.6439 14.6439 17.1676 17.1676 18.1648 18.1648 occupation numbers 1.0000 1.0000 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 = 0.1000-0.1868-0.2070 ( 328 PWs) bands (ev): -4.0045 -4.0045 3.1231 3.1231 5.5848 5.5848 11.8130 11.8130 12.7701 12.7701 15.3073 15.3073 16.1377 16.1377 17.6731 17.6731 occupation numbers 1.0000 1.0000 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 = 0.1000-0.0390 0.0000 ( 327 PWs) bands (ev): -4.8333 -4.8333 4.7650 4.7650 7.1513 7.1513 8.2050 8.2050 13.3938 13.3938 17.0958 17.0958 17.9784 17.9784 18.9666 18.9666 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.0390 0.1533 ( 325 PWs) bands (ev): -4.5778 -4.5778 3.8083 3.8083 6.0786 6.0786 10.0886 10.0886 14.5510 14.5510 14.6894 14.6894 18.5149 18.5149 18.6994 18.6994 occupation numbers 1.0000 1.0000 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 = 0.1000-0.0390 0.3066 ( 320 PWs) bands (ev): -3.8120 -3.8120 1.4289 1.4289 6.6175 6.6175 11.6572 11.6572 12.0019 12.0019 16.8456 16.8456 17.8018 17.8018 18.1815 18.1815 occupation numbers 1.0000 1.0000 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 = 0.1000-0.0390 0.4600 ( 322 PWs) bands (ev): -2.5404 -2.5404 -0.7773 -0.7773 7.8924 7.8924 9.7056 9.7056 13.1261 13.1261 14.8693 14.8693 17.8336 17.8336 17.9345 17.9345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2176 0.1073 ( 326 PWs) bands (ev): -3.8804 -3.8804 5.1212 5.1212 6.9861 6.9861 10.1160 10.1160 12.7244 12.7244 13.9324 13.9324 14.6513 14.6513 16.4331 16.4331 occupation numbers 1.0000 1.0000 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 = 0.2000 0.2176 0.2607 ( 324 PWs) bands (ev): -3.2685 -3.2685 2.9488 2.9488 7.0973 7.0973 11.1159 11.1159 12.2532 12.2532 13.4016 13.4016 14.6089 14.6089 17.0250 17.0250 occupation numbers 1.0000 1.0000 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 = 0.2000 0.2176 0.4140 ( 325 PWs) bands (ev): -2.1508 -2.1508 0.6538 0.6538 8.1048 8.1048 10.3594 10.3594 11.7132 11.7132 13.2829 13.2829 14.1106 14.1106 16.4276 16.4276 occupation numbers 1.0000 1.0000 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 = 0.2000 0.2176 0.5673 ( 329 PWs) bands (ev): -1.2416 -1.2416 -0.5383 -0.5383 8.8892 8.8892 9.5897 9.5897 11.3592 11.3592 13.2961 13.2961 14.7802 14.7802 15.4078 15.4078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9295 0.9295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2176-0.3526 ( 323 PWs) bands (ev): -2.6581 -2.6581 1.5331 1.5331 7.6395 7.6395 10.7552 10.7552 12.1318 12.1318 13.1407 13.1407 14.0672 14.0672 17.0548 17.0548 occupation numbers 1.0000 1.0000 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 = 0.2000 0.2176-0.1993 ( 325 PWs) bands (ev): -3.5742 -3.5742 3.9119 3.9119 6.8798 6.8798 10.9984 10.9984 12.2600 12.2600 13.7506 13.7506 15.2853 15.2853 15.9393 15.9393 occupation numbers 1.0000 1.0000 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 = 0.2000 0.2176-0.0460 ( 326 PWs) bands (ev): -3.9824 -3.9824 5.4802 5.4802 7.5308 7.5308 9.3103 9.3103 13.1278 13.1278 13.7370 13.7370 14.2679 14.2679 16.8236 16.8237 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3654 0.1610 ( 325 PWs) bands (ev): -2.7874 -2.7874 5.4992 5.4992 8.1964 8.1964 9.6010 9.6010 10.6121 10.6121 11.1995 11.1995 14.5564 14.5564 15.4240 15.4240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8524 0.8524 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3654 0.3143 ( 326 PWs) bands (ev): -2.0010 -2.0010 3.0234 3.0234 8.1493 8.1493 9.1758 9.1758 10.5827 10.5827 12.4813 12.4813 14.9217 14.9217 16.0689 16.0689 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3654 0.4676 ( 326 PWs) bands (ev): -0.7144 -0.7144 0.8574 0.8574 7.9319 7.9319 8.9654 8.9654 11.4607 11.4607 12.9892 12.9892 13.8778 13.8778 15.3433 15.3433 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3654 0.6210 ( 326 PWs) bands (ev): -0.8652 -0.8652 1.0550 1.0550 7.9471 7.9471 8.9784 8.9784 11.3351 11.3351 13.1723 13.1723 13.7304 13.7304 15.4930 15.4930 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3654-0.2990 ( 326 PWs) bands (ev): -2.1023 -2.1023 3.2609 3.2609 8.1692 8.1692 9.2055 9.2055 10.5514 10.5514 12.3508 12.3508 15.0939 15.0939 15.9703 15.9703 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3654-0.1457 ( 325 PWs) bands (ev): -2.8382 -2.8382 5.7491 5.7491 8.1901 8.1901 9.6464 9.6464 10.6144 10.6144 11.0907 11.0907 14.4362 14.4362 15.3356 15.3356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1700 0.1700 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3654 0.0077 ( 328 PWs) bands (ev): -3.0671 -3.0671 7.3415 7.3415 8.4409 8.4409 9.0848 9.0848 10.6274 10.6274 10.7534 10.7534 14.2605 14.2605 14.5170 14.5170 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.5132 0.2147 ( 325 PWs) bands (ev): -1.1786 -1.1786 5.5450 5.5450 6.8035 6.8035 7.4840 7.4840 10.4156 10.4156 11.5939 11.5939 13.8964 13.8964 14.0582 14.0582 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.5132 0.3680 ( 325 PWs) bands (ev): -0.2340 -0.2340 3.4266 3.4266 6.1598 6.1598 6.4744 6.4744 11.9483 11.9483 13.2981 13.2981 15.2541 15.2541 15.4179 15.4179 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.5132 0.5213 ( 323 PWs) bands (ev): 1.1841 1.1841 1.5209 1.5209 5.9879 5.9879 6.0196 6.0196 13.6671 13.6671 14.0262 14.0262 14.8111 14.8111 15.0527 15.0527 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.5132 0.6746 ( 323 PWs) bands (ev): 0.0127 0.0127 3.0199 3.0199 6.0862 6.0862 6.3391 6.3391 12.2755 12.2755 13.5948 13.5948 15.3118 15.3118 15.5166 15.5166 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.5132-0.2453 ( 325 PWs) bands (ev): -1.0288 -1.0288 5.1203 5.1203 6.6399 6.6399 7.2407 7.2407 10.7111 10.7111 11.9672 11.9672 14.1557 14.1557 14.3273 14.3273 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.5132-0.0920 ( 324 PWs) bands (ev): -1.5792 -1.5792 7.1362 7.1362 7.6008 7.6008 8.4735 8.4735 9.2797 9.2797 10.1080 10.1080 13.2277 13.2277 13.2845 13.2845 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 k = 0.2000 0.5132 0.0613 ( 324 PWs) bands (ev): -1.6294 -1.6294 7.4762 7.4762 7.8211 7.8211 8.6176 8.6176 9.0222 9.0222 9.8180 9.8180 13.1435 13.1435 13.1846 13.1846 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 k = 0.2000 0.6609 0.2683 ( 323 PWs) bands (ev): 0.8110 0.8110 3.6459 3.6459 4.9013 4.9013 7.3514 7.3514 10.0959 10.0959 11.6760 11.6760 13.9514 13.9514 15.8516 15.8516 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.6609 0.4216 ( 329 PWs) bands (ev): 1.6733 1.6733 2.9748 2.9748 4.3605 4.3605 5.5498 5.5498 12.4144 12.4144 14.1382 14.1382 15.1265 15.1265 15.8698 15.8698 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.6609 0.5750 ( 329 PWs) bands (ev): 2.0400 2.0400 2.7794 2.7794 4.2963 4.2963 4.9831 4.9831 13.4973 13.4973 14.9240 14.9240 15.2665 15.2665 15.7595 15.7595 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.6609 0.7283 ( 329 PWs) bands (ev): 1.2230 1.2230 3.2613 3.2613 4.5675 4.5675 6.4009 6.4009 11.2346 11.2346 12.8738 12.8738 14.4910 14.4910 16.1384 16.1384 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.6609-0.1917 ( 326 PWs) bands (ev): 0.4822 0.4822 4.1326 4.1326 5.3294 5.3294 8.0789 8.0789 9.1599 9.1599 10.7478 10.7478 13.5740 13.5740 15.4083 15.4083 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 k = 0.2000 0.6609-0.0383 ( 325 PWs) bands (ev): 0.1415 0.1415 5.2995 5.2995 5.8943 5.8943 7.5819 7.5819 8.0216 8.0216 11.0273 11.0273 13.6483 13.6483 14.2457 14.2457 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 k = 0.2000 0.6609 0.1150 ( 325 PWs) bands (ev): 0.2562 0.2562 4.7077 4.7077 5.7638 5.7638 7.8397 7.8397 8.6562 8.6562 10.6204 10.6204 13.4317 13.4317 14.8853 14.8853 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 k = 0.2000 0.8087 0.3220 ( 326 PWs) bands (ev): 0.7087 0.7087 2.8130 2.8130 4.5947 4.5947 8.1740 8.1740 9.5463 9.5463 11.7522 11.7522 15.0530 15.0530 17.4320 17.4320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.8087 0.4753 ( 327 PWs) bands (ev): 0.3145 0.3145 2.6461 2.6461 5.5392 5.5392 6.7916 6.7916 11.8652 11.8652 14.3092 14.3092 14.7023 14.7023 15.7601 15.7601 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.8087 0.6286 ( 328 PWs) bands (ev): 0.3595 0.3595 2.6718 2.6718 5.2862 5.2862 7.1332 7.1332 11.3208 11.3208 13.8056 13.8056 15.2183 15.2183 15.7419 15.7419 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.8087 0.7820 ( 327 PWs) bands (ev): 0.8332 0.8332 2.8370 2.8370 4.5271 4.5271 8.0223 8.0223 9.4779 9.4779 11.3704 11.3704 14.9045 14.9045 17.7912 17.7912 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 k = 0.2000 0.8087-0.1380 ( 328 PWs) bands (ev): 1.5259 1.5259 2.9174 2.9174 4.7068 4.7068 6.3320 6.3320 8.2760 8.2760 11.9754 11.9754 14.7080 14.7080 17.7039 17.7039 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 k = 0.2000 0.8087 0.0153 ( 326 PWs) bands (ev): 1.7814 1.7814 3.2627 3.2627 4.3682 4.3682 6.5651 6.5651 6.8747 6.8747 12.5969 12.5969 15.7959 15.7959 16.3029 16.3029 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 k = 0.2000 0.8087 0.1687 ( 326 PWs) bands (ev): 1.3983 1.3983 2.8792 2.8792 4.6581 4.6581 6.5910 6.5910 8.6604 8.6604 11.6816 11.6816 14.6373 14.6373 17.9195 17.9195 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 k = 0.2000-0.5213-0.1610 ( 324 PWs) bands (ev): -1.3024 -1.3024 2.2908 2.2908 7.0506 7.0506 8.2254 8.2254 10.7533 10.7533 12.4243 12.4243 15.3417 15.3417 16.6148 16.6148 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.5213-0.0077 ( 322 PWs) bands (ev): -1.5755 -1.5755 2.0855 2.0855 8.3716 8.3716 8.8716 8.8716 11.3469 11.3469 12.2998 12.2998 14.8885 14.8885 15.4694 15.4694 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.5213 0.1457 ( 324 PWs) bands (ev): -1.3520 -1.3520 2.2555 2.2555 7.1970 7.1970 8.4375 8.4375 10.7053 10.7053 12.5960 12.5960 15.0049 15.0049 16.6271 16.6271 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.5213 0.2990 ( 329 PWs) bands (ev): -0.6393 -0.6393 2.6265 2.6265 5.6517 5.6517 6.7209 6.7209 9.3209 9.3209 13.1877 13.1877 16.3219 16.3219 18.2341 18.2341 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 k = 0.2000-0.5213-0.6210 ( 327 PWs) bands (ev): 0.5194 0.5194 2.1040 2.1040 5.1569 5.1569 6.0522 6.0522 7.2995 7.2995 14.2667 14.2667 17.3741 17.3741 19.4362 19.4362 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 k = 0.2000-0.5213-0.4676 ( 327 PWs) bands (ev): 0.6542 0.6542 1.9750 1.9750 5.2046 5.2046 6.0221 6.0221 7.1518 7.1518 14.2986 14.2986 17.5776 17.5776 19.3430 19.3430 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 k = 0.2000-0.5213-0.3143 ( 329 PWs) bands (ev): -0.5422 -0.5422 2.6435 2.6435 5.5129 5.5129 6.6173 6.6173 9.0933 9.0933 13.3542 13.3542 16.3356 16.3356 18.4921 18.4921 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 k = 0.2000-0.3735-0.1073 ( 322 PWs) bands (ev): -2.8817 -2.8817 1.9947 1.9947 7.4355 7.4355 10.9115 10.9115 12.2821 12.2821 13.1173 13.1173 14.1778 14.1778 17.2782 17.2783 occupation numbers 1.0000 1.0000 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 = 0.2000-0.3735 0.0460 ( 323 PWs) bands (ev): -2.9829 -2.9829 1.9246 1.9246 8.4279 8.4279 11.1028 11.1028 11.7962 11.7962 12.9756 12.9756 14.5171 14.5171 16.2370 16.2370 occupation numbers 1.0000 1.0000 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 = 0.2000-0.3735 0.1993 ( 328 PWs) bands (ev): -2.5789 -2.5789 2.1643 2.1643 5.8907 5.8907 9.9938 9.9938 11.3734 11.3734 14.4802 14.4802 15.2784 15.2784 17.9650 17.9650 occupation numbers 1.0000 1.0000 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 = 0.2000-0.3735 0.3526 ( 329 PWs) bands (ev): -1.6774 -1.6774 1.9249 1.9249 4.4744 4.4744 7.9713 7.9713 10.0247 10.0247 16.1388 16.1388 17.8606 17.8606 18.6777 18.6777 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3735-0.5673 ( 330 PWs) bands (ev): -0.3126 -0.3126 0.3480 0.3480 5.3447 5.3447 6.0050 6.0050 9.5816 9.5816 16.3622 16.3622 19.5534 19.5534 19.9235 19.9236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9600 0.9600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3735-0.4140 ( 334 PWs) bands (ev): -1.1830 -1.1830 1.3588 1.3588 4.6417 4.6417 7.1353 7.1353 9.7657 9.7657 16.3075 16.3075 18.6847 18.6847 19.3102 19.3102 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3735-0.2607 ( 329 PWs) bands (ev): -2.2772 -2.2772 2.2371 2.2371 5.0469 5.0469 9.2403 9.2403 10.6856 10.6856 15.3810 15.3810 16.3179 16.3179 18.1207 18.1207 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2257-0.0537 ( 323 PWs) bands (ev): -3.9377 -3.9377 2.1873 2.1873 7.5006 7.5006 10.4280 10.4280 13.6117 13.6117 15.7449 15.7449 16.3064 16.3064 16.8895 16.8895 occupation numbers 1.0000 1.0000 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 = 0.2000-0.2257 0.0997 ( 326 PWs) bands (ev): -3.8614 -3.8614 2.2251 2.2251 6.7198 6.7198 11.2986 11.2986 12.8416 12.8416 15.3754 15.3754 16.7670 16.7670 17.1823 17.1823 occupation numbers 1.0000 1.0000 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 = 0.2000-0.2257 0.2530 ( 332 PWs) bands (ev): -3.2775 -3.2775 2.1715 2.1715 4.5536 4.5536 10.0614 10.0614 13.6842 13.6842 14.9871 14.9871 18.1959 18.1959 18.3834 18.3834 occupation numbers 1.0000 1.0000 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 = 0.2000-0.2257 0.4063 ( 332 PWs) bands (ev): -2.1936 -2.1936 0.6591 0.6591 4.7393 4.7393 7.6287 7.6287 13.3665 13.3665 16.7453 16.7453 18.4471 18.4471 19.7384 19.7384 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2257-0.5136 ( 337 PWs) bands (ev): -1.1520 -1.1520 -0.6401 -0.6401 5.7001 5.7001 6.2217 6.2217 13.2145 13.2145 17.5676 17.5676 18.4666 18.4666 19.0709 19.0709 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2257-0.3603 ( 331 PWs) bands (ev): -2.5702 -2.5702 1.2221 1.2221 4.4717 4.4717 8.3102 8.3102 13.4882 13.4882 16.2515 16.2515 18.4403 18.4403 19.8680 19.8680 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2257-0.2070 ( 330 PWs) bands (ev): -3.5057 -3.5057 2.2848 2.2848 5.0238 5.0238 10.8706 10.8706 13.3061 13.3061 14.7912 14.7912 17.7301 17.7301 18.0150 18.0150 occupation numbers 1.0000 1.0000 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 = 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7.6558 7.6558 15.5656 15.5656 16.7770 16.7770 17.5123 17.5123 18.1194 18.1194 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0698 0.0537 ( 327 PWs) bands (ev): -4.4384 -4.4384 3.9949 3.9949 7.0128 7.0128 9.4724 9.4724 14.5129 14.5129 15.2457 15.2457 16.4826 16.4826 17.2111 17.2112 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0698 0.2070 ( 328 PWs) bands (ev): -4.0045 -4.0045 3.1231 3.1231 5.5848 5.5848 11.8130 11.8130 12.7701 12.7701 15.3073 15.3073 16.1377 16.1377 17.6731 17.6731 occupation numbers 1.0000 1.0000 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 = 0.2000 0.0698 0.3603 ( 329 PWs) bands (ev): -3.0629 -3.0629 0.9336 0.9336 6.2014 6.2014 10.2468 10.2468 13.3217 13.3217 14.6439 14.6439 17.1676 17.1676 18.1648 18.1648 occupation 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0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0698-0.0997 ( 328 PWs) bands (ev): -4.3618 -4.3618 3.9207 3.9207 6.3695 6.3695 10.2237 10.2237 14.5466 14.5466 14.8091 14.8091 16.1311 16.1311 17.4024 17.4024 occupation numbers 1.0000 1.0000 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 = 0.3000 0.3264 0.1610 ( 325 PWs) bands (ev): -2.5389 -2.5389 5.0701 5.0701 7.2149 7.2149 8.7320 8.7320 11.1592 11.1592 12.7957 12.7957 14.3509 14.3509 15.2911 15.2911 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.3264 0.3143 ( 324 PWs) bands (ev): -1.7554 -1.7554 3.1538 3.1538 7.0662 7.0662 8.0955 8.0955 11.0107 11.0107 13.1570 13.1570 14.7299 14.7299 15.8049 15.8049 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.3264 0.4676 ( 327 PWs) bands (ev): -0.4775 -0.4775 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15.4303 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.3264 0.0077 ( 328 PWs) bands (ev): -2.8179 -2.8179 5.5261 5.5261 8.4716 8.4716 9.9065 9.9065 10.5132 10.5132 10.6848 10.6848 14.7906 14.7906 15.1488 15.1488 occupation numbers 1.0000 1.0000 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 = 0.3000 0.4742 0.2147 ( 321 PWs) bands (ev): -1.0574 -1.0574 5.1656 5.1656 6.7506 6.7506 7.9671 7.9671 9.2046 9.2046 12.8105 12.8105 12.9249 12.9249 15.3276 15.3276 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 k = 0.3000 0.4742 0.3680 ( 326 PWs) bands (ev): -0.1183 -0.1183 3.4361 3.4361 5.4241 5.4241 7.4460 7.4460 10.4784 10.4784 14.0836 14.0836 14.7901 14.7901 15.0886 15.0886 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.4742 0.5213 ( 323 PWs) bands (ev): 1.2650 1.2650 1.6386 1.6386 5.0092 5.0092 7.2085 7.2085 11.8992 11.8992 12.5701 12.5701 16.0248 16.0248 16.5826 16.5826 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.4742 0.6746 ( 325 PWs) bands (ev): 0.1262 0.1262 3.0605 3.0605 5.2806 5.2806 7.3688 7.3688 10.7583 10.7583 13.8619 13.8619 15.1396 15.1396 15.3672 15.3672 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.4742-0.2453 ( 324 PWs) bands (ev): -0.9082 -0.9082 4.8533 4.8533 6.4000 6.4000 7.8551 7.8551 9.4507 9.4507 13.1469 13.1469 13.2419 13.2419 15.4141 15.4141 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 k = 0.3000 0.4742-0.0920 ( 321 PWs) bands (ev): -1.4565 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15.8698 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.6220 0.5750 ( 329 PWs) bands (ev): 2.0400 2.0400 2.7794 2.7794 4.2963 4.2963 4.9831 4.9831 13.4973 13.4973 14.9240 14.9240 15.2665 15.2665 15.7595 15.7595 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.6220 0.7283 ( 329 PWs) bands (ev): 1.2230 1.2230 3.2613 3.2613 4.5675 4.5675 6.4009 6.4009 11.2346 11.2346 12.8738 12.8738 14.4910 14.4910 16.1384 16.1384 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.6220-0.1917 ( 326 PWs) bands (ev): 0.4822 0.4822 4.1326 4.1326 5.3294 5.3294 8.0789 8.0789 9.1599 9.1599 10.7478 10.7478 13.5740 13.5740 15.4083 15.4083 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 k = 0.3000 0.6220-0.0383 ( 325 PWs) bands (ev): 0.1415 0.1415 5.2995 5.2995 5.8943 5.8943 7.5819 7.5819 8.0216 8.0216 11.0273 11.0273 13.6483 13.6483 14.2457 14.2457 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 k = 0.3000 0.6220 0.1150 ( 325 PWs) bands (ev): 0.2562 0.2562 4.7077 4.7077 5.7638 5.7638 7.8397 7.8397 8.6562 8.6562 10.6204 10.6204 13.4317 13.4317 14.8853 14.8853 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 k = 0.3000 0.7697 0.3220 ( 322 PWs) bands (ev): 1.5206 1.5206 1.9386 1.9386 4.3232 4.3232 8.3079 8.3079 9.9932 9.9932 10.8928 10.8928 16.7163 16.7163 16.8993 16.8993 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.7697 0.4753 ( 324 PWs) bands (ev): 1.3350 1.3350 1.4315 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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 k = 0.3000 0.7697 0.0153 ( 328 PWs) bands (ev): 1.7909 1.7909 3.7185 3.7185 4.7566 4.7566 5.9893 5.9893 6.0196 6.0196 13.4601 13.4601 15.7514 15.7514 15.8499 15.8499 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 k = 0.3000 0.7697 0.1687 ( 326 PWs) bands (ev): 1.7534 1.7534 2.8505 2.8505 4.1346 4.1346 7.3511 7.3511 7.5714 7.5714 11.7617 11.7617 16.0788 16.0788 16.4753 16.4753 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 k = 0.3000 0.9175 0.3756 ( 328 PWs) bands (ev): -0.3236 -0.3236 0.8867 0.8867 6.9428 6.9428 8.8492 8.8492 10.1074 10.1074 11.6552 11.6552 16.3566 16.3566 17.2489 17.2489 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.9175 0.5290 ( 326 PWs) bands (ev): -0.5878 -0.5878 0.6365 0.6365 8.3469 8.3469 8.5585 8.5585 12.2633 12.2633 13.2275 13.2275 13.5658 13.5658 14.4224 14.4224 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.9175 0.6823 ( 326 PWs) bands (ev): -0.3713 -0.3713 0.8418 0.8418 7.0739 7.0739 9.0204 9.0204 10.3012 10.3012 11.6511 11.6511 16.0236 16.0236 16.9989 16.9989 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.9175 0.8356 ( 329 PWs) bands (ev): 0.3066 0.3066 1.4568 1.4568 5.8643 5.8643 6.8640 6.8640 8.0126 8.0126 13.1968 13.1968 17.8618 17.8618 18.8880 18.8880 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 k = 0.3000 0.9175-0.0843 ( 329 PWs) bands (ev): 1.3150 1.3150 2.1192 2.1192 4.7523 4.7523 5.3282 5.3282 6.3960 6.3960 15.2918 15.2918 17.8655 17.8655 18.9557 18.9557 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 k = 0.3000 0.9175 0.0690 ( 330 PWs) bands (ev): 1.4139 1.4139 2.1416 2.1416 4.7003 4.7003 5.2066 5.2066 6.3229 6.3229 15.4357 15.4357 17.9180 17.9180 18.8604 18.8604 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 k = 0.3000 0.9175 0.2223 ( 326 PWs) bands (ev): 0.3972 0.3972 1.5337 1.5337 5.7462 5.7462 6.6684 6.6684 7.7947 7.7947 13.4226 13.4226 17.8490 17.8490 19.0188 19.0188 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 k = 0.3000-0.4125-0.1073 ( 325 PWs) bands (ev): -2.0115 -2.0115 0.4442 0.4442 8.2312 8.2312 10.2416 10.2416 11.6237 11.6237 13.2986 13.2986 14.1834 14.1834 16.2571 16.2571 occupation numbers 1.0000 1.0000 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 = 0.3000-0.4125 0.0460 ( 326 PWs) bands (ev): -2.1113 -2.1113 0.3543 0.3543 9.2021 9.2021 10.9271 10.9271 11.9552 11.9552 12.9085 12.9085 13.4505 13.4505 14.9502 14.9502 occupation numbers 1.0000 1.0000 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 = 0.3000-0.4125 0.1993 ( 326 PWs) bands (ev): -1.7136 -1.7136 0.7032 0.7032 6.6166 6.6166 8.8747 8.8747 10.6074 10.6074 14.5578 14.5578 16.1368 16.1368 18.1634 18.1634 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.4125 0.3526 ( 333 PWs) bands (ev): -0.8366 -0.8366 1.3033 1.3033 4.3653 4.3653 6.4778 6.4778 9.5680 9.5680 16.7283 16.7283 19.4234 19.4234 19.6262 19.6262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9848 0.9848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4125-0.5673 ( 334 PWs) bands (ev): 0.4185 0.4185 0.9561 0.9561 4.0214 4.0214 4.5401 4.5401 9.1704 9.1704 17.8416 17.8416 20.5392 20.5392 20.9008 20.9008 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 k = 0.3000-0.4125-0.4140 ( 335 PWs) bands (ev): -0.3662 -0.3662 1.3865 1.3865 3.8849 3.8849 5.6228 5.6228 9.3393 9.3393 17.3816 17.3816 19.8547 19.8547 20.4324 20.4324 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 k = 0.3000-0.4125-0.2607 ( 332 PWs) bands (ev): -1.4181 -1.4181 0.9413 0.9413 5.6099 5.6099 7.8921 7.8921 10.1011 10.1011 15.4554 15.4554 17.5368 17.5368 19.0501 19.0501 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.2647-0.0537 ( 321 PWs) bands (ev): -3.1881 -3.1881 0.5141 0.5141 8.2673 8.2673 11.3451 11.3451 12.0057 12.0057 14.8007 14.8007 15.5855 15.5855 16.5898 16.5898 occupation numbers 1.0000 1.0000 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 = 0.3000-0.2647 0.0997 ( 325 PWs) bands (ev): -3.1124 -3.1124 0.5772 0.5772 7.4466 7.4466 11.1765 11.1765 12.2578 12.2578 14.8291 14.8291 16.0287 16.0287 17.1544 17.1544 occupation numbers 1.0000 1.0000 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 = 0.3000-0.2647 0.2530 ( 331 PWs) bands (ev): -2.5344 -2.5344 0.9920 0.9920 4.7723 4.7723 8.3432 8.3432 13.5143 13.5143 16.0924 16.0924 18.2928 18.2928 19.6299 19.6300 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.2647 0.4063 ( 335 PWs) bands (ev): -1.4730 -1.4730 0.9390 0.9390 3.4772 3.4772 5.9128 5.9128 12.9220 12.9220 18.6681 18.6681 19.5626 19.5626 21.2119 21.2119 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.2647-0.5136 ( 340 PWs) bands (ev): -0.4823 -0.4823 -0.0170 -0.0170 4.0874 4.0874 4.5558 4.5558 12.7547 12.7547 18.9574 18.9574 20.6797 20.6798 21.0684 21.0684 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.2647-0.3603 ( 335 PWs) bands (ev): -1.8396 -1.8396 1.1325 1.1325 3.5840 3.5840 6.5869 6.5869 13.0630 13.0630 18.1691 18.1691 19.1575 19.1575 20.9132 20.9132 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.2647-0.2070 ( 330 PWs) bands (ev): -2.7600 -2.7600 0.8479 0.8479 5.5094 5.5094 9.1639 9.1639 13.6756 13.6756 15.1449 15.1449 17.7543 17.7543 18.8499 18.8499 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.1169-0.0000 ( 323 PWs) bands (ev): -3.8319 -3.8319 1.1020 1.1020 8.2226 8.2226 10.1062 10.1062 13.3886 13.3886 14.9718 14.9718 18.0322 18.0323 18.3059 18.3059 occupation numbers 1.0000 1.0000 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 = 0.3000-0.1169 0.1533 ( 324 PWs) bands (ev): -3.5781 -3.5781 1.2762 1.2762 5.8866 5.8866 10.8584 10.8584 12.8146 12.8146 17.3539 17.3539 17.8878 17.8878 18.4173 18.4173 occupation numbers 1.0000 1.0000 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 = 0.3000-0.1169 0.3066 ( 336 PWs) bands (ev): -2.8208 -2.8208 1.3918 1.3918 3.8103 3.8103 8.0934 8.0934 15.8084 15.8084 17.1121 17.1121 17.5917 17.5917 20.1344 20.6679 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.1169 0.4600 ( 339 PWs) bands (ev): -1.5791 -1.5791 0.0568 0.0568 4.1536 4.1536 5.8133 5.8133 16.4978 16.4978 16.6591 16.6591 18.8164 18.8164 20.3541 20.3541 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.0309 0.0537 ( 323 PWs) bands (ev): -3.9377 -3.9377 2.1873 2.1873 7.5006 7.5006 10.4280 10.4280 13.6117 13.6117 15.7449 15.7449 16.3064 16.3064 16.8895 16.8895 occupation numbers 1.0000 1.0000 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 = 0.3000 0.0309 0.2070 ( 330 PWs) bands (ev): -3.5057 -3.5057 2.2848 2.2848 5.0238 5.0238 10.8706 10.8706 13.3061 13.3061 14.7912 14.7912 17.7301 17.7301 18.0150 18.0150 occupation numbers 1.0000 1.0000 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 = 0.3000 0.0309 0.3603 ( 331 PWs) bands (ev): -2.5702 -2.5702 1.2221 1.2221 4.4717 4.4717 8.3102 8.3102 13.4882 13.4882 16.2515 16.2515 18.4403 18.4403 19.8680 19.8680 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.0309 0.5136 ( 337 PWs) bands (ev): -1.1520 -1.1520 -0.6401 -0.6401 5.7001 5.7001 6.2217 6.2217 13.2145 13.2145 17.5676 17.5676 18.4666 18.4666 19.0709 19.0709 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.0309-0.4063 ( 332 PWs) bands (ev): -2.1936 -2.1936 0.6591 0.6591 4.7393 4.7393 7.6287 7.6287 13.3665 13.3665 16.7453 16.7453 18.4471 18.4471 19.7384 19.7384 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.0309-0.2530 ( 332 PWs) bands (ev): -3.2775 -3.2775 2.1715 2.1715 4.5536 4.5536 10.0614 10.0614 13.6842 13.6842 14.9871 14.9871 18.1959 18.1959 18.3834 18.3834 occupation numbers 1.0000 1.0000 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 = 0.3000 0.0309-0.0997 ( 326 PWs) bands (ev): -3.8614 -3.8614 2.2251 2.2251 6.7198 6.7198 11.2986 11.2986 12.8416 12.8416 15.3754 15.3754 16.7670 16.7670 17.1823 17.1823 occupation numbers 1.0000 1.0000 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 = 0.3000 0.1786 0.1073 ( 326 PWs) bands (ev): -3.5054 -3.5054 3.6739 3.6739 6.9198 6.9198 11.0698 11.0698 12.2296 12.2296 13.6746 13.6746 15.1005 15.1005 16.2097 16.2097 occupation numbers 1.0000 1.0000 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 = 0.3000 0.1786 0.2607 ( 328 PWs) bands (ev): -2.8958 -2.8958 2.9468 2.9468 5.5245 5.5245 10.3549 10.3549 11.9005 11.9005 14.2804 14.2804 15.2493 15.2493 17.2800 17.2800 occupation numbers 1.0000 1.0000 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 = 0.3000 0.1786 0.4140 ( 328 PWs) bands (ev): -1.7849 -1.7849 0.9593 0.9593 6.2331 6.2331 8.8098 8.8098 10.5314 10.5314 14.7907 14.7907 16.3361 16.3361 18.4804 18.4804 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.1786 0.5673 ( 330 PWs) bands (ev): -0.8864 -0.8864 -0.1935 -0.1935 7.0525 7.0525 7.7538 7.7538 10.2892 10.2892 14.7400 14.7400 17.2453 17.2453 17.8724 17.8724 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.1786-0.3526 ( 332 PWs) bands (ev): -2.2886 -2.2886 1.7804 1.7804 5.8120 5.8120 9.5036 9.5036 10.9067 10.9067 14.7961 14.7961 15.7633 15.7633 18.2972 18.2972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1786-0.1993 ( 331 PWs) bands (ev): -3.2004 -3.2004 3.4612 3.4612 5.7719 5.7719 10.8107 10.8107 12.6882 12.6882 13.5413 13.5413 15.0556 15.0556 16.6745 16.6745 occupation numbers 1.0000 1.0000 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 = 0.3000 0.1786-0.0460 ( 323 PWs) bands (ev): -3.6072 -3.6072 3.6736 3.6736 7.8474 7.8474 10.3398 10.3398 12.4146 12.4146 13.3482 13.3482 15.9270 15.9270 16.0782 16.0782 occupation numbers 1.0000 1.0000 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 = 0.4000 0.4352 0.2147 ( 321 PWs) bands (ev): -0.6956 -0.6956 4.4551 4.4551 6.5790 6.5790 7.6610 7.6610 8.9763 8.9763 12.6287 12.6287 14.0408 14.0408 15.5124 15.5124 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 k = 0.4000 0.4352 0.3680 ( 325 PWs) bands (ev): 0.2224 0.2224 3.3511 3.3511 5.0251 5.0251 7.9680 7.9680 9.3590 9.3590 12.5155 12.5155 14.1023 14.1023 16.9435 16.9435 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 k = 0.4000 0.4352 0.5213 ( 322 PWs) bands (ev): 1.4722 1.4722 1.9886 1.9886 4.3285 4.3285 8.3057 8.3057 9.9733 9.9733 10.9209 10.9209 16.5617 16.5617 17.0331 17.0331 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4352 0.6746 ( 325 PWs) bands (ev): 0.4582 0.4582 3.0911 3.0911 4.7833 4.7833 8.0807 8.0807 9.4370 9.4370 12.1262 12.1262 14.5603 14.5603 17.2348 17.2348 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 k = 0.4000 0.4352-0.2453 ( 321 PWs) bands (ev): -0.5489 -0.5489 4.2452 4.2452 6.3214 6.3214 7.6011 7.6011 9.0933 9.0933 12.7442 12.7442 14.0035 14.0035 15.6118 15.6118 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 k = 0.4000 0.4352-0.0920 ( 323 PWs) bands (ev): -1.0895 -1.0895 5.2542 5.2542 6.7512 6.7512 7.8790 7.8790 9.4082 9.4082 12.6032 12.6032 13.0226 13.0226 15.1618 15.1618 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 k = 0.4000 0.4352 0.0613 ( 326 PWs) bands (ev): -1.1390 -1.1390 5.4062 5.4062 6.7637 6.7637 7.6936 7.6936 9.8368 9.8368 12.1680 12.1680 13.2882 13.2882 14.7801 14.7801 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.5830 0.2683 ( 326 PWs) bands (ev): 0.9517 0.9517 2.8584 2.8584 6.1419 6.1419 7.4261 7.4261 8.9354 8.9354 12.3911 12.3911 13.0744 13.0744 16.8071 16.8071 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 k = 0.4000 0.5830 0.4216 ( 327 PWs) bands (ev): 1.3748 1.3748 2.8271 2.8271 5.0072 5.0072 6.2182 6.2182 10.9520 10.9520 13.7300 13.7300 14.1023 14.1023 16.0797 16.0797 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.5830 0.5750 ( 328 PWs) bands (ev): 1.4040 1.4040 3.2131 3.2131 4.3594 4.3594 6.0164 6.0164 11.8672 11.8672 13.2390 13.2390 14.9673 14.9673 16.0058 16.0058 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.5830 0.7283 ( 324 PWs) bands (ev): 1.2238 1.2238 2.6786 2.6786 5.6600 5.6600 6.6983 6.6983 9.9274 9.9274 12.9363 12.9363 14.0023 14.0023 16.1000 16.1000 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.5830-0.1917 ( 320 PWs) bands (ev): 0.6770 0.6770 3.2662 3.2662 6.4105 6.4105 7.8495 7.8495 8.4625 8.4625 11.9631 11.9631 12.3468 12.3468 16.9407 16.9407 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 k = 0.4000 0.5830-0.0383 ( 325 PWs) bands (ev): 0.3659 0.3659 4.4871 4.4871 5.3665 5.3665 8.1611 8.1611 8.9375 8.9375 10.4904 10.4904 13.7001 13.7001 14.9651 14.9651 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 k = 0.4000 0.5830 0.1150 ( 322 PWs) bands (ev): 0.4727 0.4727 3.8286 3.8286 6.0881 6.0881 7.8444 7.8444 8.8211 8.8211 11.0767 11.0767 12.7581 12.7581 16.1491 16.1492 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 k = 0.4000 0.7308 0.3220 ( 326 PWs) bands (ev): 0.7087 0.7087 2.8130 2.8130 4.5947 4.5947 8.1740 8.1740 9.5463 9.5463 11.7522 11.7522 15.0530 15.0530 17.4320 17.4320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.7308 0.4753 ( 327 PWs) bands (ev): 0.3145 0.3145 2.6461 2.6461 5.5392 5.5392 6.7916 6.7916 11.8652 11.8652 14.3092 14.3092 14.7023 14.7023 15.7601 15.7601 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.7308 0.6286 ( 328 PWs) bands (ev): 0.3595 0.3595 2.6718 2.6718 5.2862 5.2862 7.1332 7.1332 11.3208 11.3208 13.8056 13.8056 15.2183 15.2183 15.7419 15.7419 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.7308 0.7820 ( 327 PWs) bands (ev): 0.8332 0.8332 2.8370 2.8370 4.5271 4.5271 8.0223 8.0223 9.4779 9.4779 11.3704 11.3704 14.9045 14.9045 17.7912 17.7912 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 k = 0.4000 0.7308-0.1380 ( 328 PWs) bands (ev): 1.5259 1.5259 2.9174 2.9174 4.7068 4.7068 6.3320 6.3320 8.2760 8.2760 11.9754 11.9754 14.7080 14.7080 17.7039 17.7039 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 k = 0.4000 0.7308 0.0153 ( 326 PWs) bands (ev): 1.7814 1.7814 3.2627 3.2627 4.3682 4.3682 6.5651 6.5651 6.8747 6.8747 12.5969 12.5969 15.7959 15.7959 16.3029 16.3029 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 k = 0.4000 0.7308 0.1687 ( 326 PWs) bands (ev): 1.3983 1.3983 2.8792 2.8792 4.6581 4.6581 6.5910 6.5910 8.6604 8.6604 11.6816 11.6816 14.6373 14.6373 17.9195 17.9195 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 k = 0.4000 0.8785 0.3756 ( 328 PWs) bands (ev): -0.3236 -0.3236 0.8867 0.8867 6.9428 6.9428 8.8492 8.8492 10.1074 10.1074 11.6552 11.6552 16.3566 16.3566 17.2489 17.2489 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.8785 0.5290 ( 326 PWs) bands (ev): -0.5878 -0.5878 0.6365 0.6365 8.3469 8.3469 8.5585 8.5585 12.2633 12.2633 13.2275 13.2275 13.5658 13.5658 14.4224 14.4224 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.8785 0.6823 ( 326 PWs) bands (ev): -0.3713 -0.3713 0.8418 0.8418 7.0739 7.0739 9.0204 9.0204 10.3012 10.3012 11.6511 11.6511 16.0236 16.0236 16.9989 16.9989 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.8785 0.8356 ( 329 PWs) bands (ev): 0.3066 0.3066 1.4568 1.4568 5.8643 5.8643 6.8640 6.8640 8.0126 8.0126 13.1968 13.1968 17.8618 17.8618 18.8880 18.8880 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 k = 0.4000 0.8785-0.0843 ( 329 PWs) bands (ev): 1.3150 1.3150 2.1192 2.1192 4.7523 4.7523 5.3282 5.3282 6.3960 6.3960 15.2918 15.2918 17.8655 17.8655 18.9557 18.9557 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 k = 0.4000 0.8785 0.0690 ( 330 PWs) bands (ev): 1.4139 1.4139 2.1416 2.1416 4.7003 4.7003 5.2066 5.2066 6.3229 6.3229 15.4357 15.4357 17.9180 17.9180 18.8604 18.8604 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 k = 0.4000 0.8785 0.2223 ( 326 PWs) bands (ev): 0.3972 0.3972 1.5337 1.5337 5.7462 5.7462 6.6684 6.6684 7.7947 7.7947 13.4226 13.4226 17.8490 17.8490 19.0188 19.0188 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 k = 0.4000 1.0263 0.4293 ( 331 PWs) bands (ev): -0.9129 -0.9129 -0.8859 -0.8859 9.0498 9.0498 9.4273 9.4273 11.3366 11.3366 13.2931 13.2931 15.0463 15.0463 15.1216 15.1216 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 1.0263 0.5826 ( 329 PWs) bands (ev): -1.0021 -1.0021 -0.9905 -0.9905 9.9393 9.9393 10.2685 10.2685 12.1621 12.1621 12.8323 12.8323 13.7509 13.7509 13.8368 13.8368 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 1.0263 0.7360 ( 328 PWs) bands (ev): -0.6384 -0.6384 -0.5864 -0.5864 7.5271 7.5271 7.7888 7.7888 10.4015 10.4015 14.5120 14.5120 17.1281 17.1281 17.2877 17.2877 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 1.0263 0.8893 ( 333 PWs) bands (ev): 0.1488 0.1488 0.2557 0.2557 5.1561 5.1561 5.2761 5.2761 9.4236 9.4236 16.8239 16.8239 20.0946 20.0946 20.3588 20.3588 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 k = 0.4000 1.0263-0.0307 ( 332 PWs) bands (ev): 0.9727 0.9727 1.1637 1.1637 3.6510 3.6510 3.6613 3.6613 9.0348 9.0348 18.5269 18.5269 20.8077 20.8077 20.9394 20.9394 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 k = 0.4000 1.0263 0.1227 ( 335 PWs) bands (ev): 0.5295 0.5295 0.6678 0.6678 4.3879 4.3879 4.4604 4.4604 9.2007 9.2007 17.6788 17.6788 20.6174 20.6174 20.7939 20.7939 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 k = 0.4000 1.0263 0.2760 ( 330 PWs) bands (ev): -0.3672 -0.3672 -0.2959 -0.2959 6.5256 6.5256 6.7229 6.7229 9.9332 9.9332 15.4252 15.4252 18.4812 18.4812 18.7265 18.7265 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3037-0.0537 ( 321 PWs) bands (ev): -2.1919 -2.1919 -0.9543 -0.9543 9.2860 9.2860 10.5431 10.5431 12.3779 12.3779 13.5565 13.5565 15.2864 15.2864 16.3132 16.3132 occupation numbers 1.0000 1.0000 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 = 0.4000-0.3037 0.0997 ( 326 PWs) bands (ev): -2.1176 -2.1176 -0.8831 -0.8831 8.4498 8.4498 9.7040 9.7040 13.2426 13.2426 14.2348 14.2348 15.2223 15.2223 16.8521 16.8521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3037 0.2530 ( 335 PWs) bands (ev): -1.5540 -1.5540 -0.3556 -0.3556 5.6432 5.6432 6.8587 6.8587 13.3166 13.3166 17.0799 17.0799 18.1681 18.1681 18.9606 18.9606 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3037 0.4063 ( 341 PWs) bands (ev): -0.5531 -0.5531 0.4368 0.4368 3.4885 3.4885 4.4858 4.4858 12.6869 12.6869 19.1024 19.1024 20.9483 20.9483 21.6657 21.6657 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3037-0.5136 ( 338 PWs) bands (ev): 0.2528 0.2528 0.5153 0.5153 3.0605 3.0605 3.3145 3.3145 12.5166 12.5166 19.3232 19.3232 22.2354 22.2354 22.3933 22.3933 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3037-0.3603 ( 338 PWs) bands (ev): -0.8911 -0.8911 0.2079 0.2079 4.0217 4.0217 5.1311 5.1311 12.8315 12.8315 18.8133 18.8133 20.1026 20.1026 20.9617 20.9617 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3037-0.2070 ( 332 PWs) bands (ev): -1.7730 -1.7730 -0.5575 -0.5575 6.4431 6.4431 7.6775 7.6775 13.5655 13.5655 16.0359 16.0359 17.2216 17.2216 18.2501 18.2501 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1559 0.0000 ( 322 PWs) bands (ev): -2.9577 -2.9577 -0.4805 -0.4805 9.1504 9.1504 11.0629 11.0629 11.7504 11.7504 13.4948 13.4948 18.0944 18.0945 18.2114 18.2114 occupation numbers 1.0000 1.0000 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 = 0.4000-0.1559 0.1533 ( 328 PWs) bands (ev): -2.7071 -2.7071 -0.2548 -0.2548 6.7181 6.7181 9.2318 9.2318 13.8750 13.8750 16.2175 16.2175 17.6893 17.6893 17.9118 17.9118 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1559 0.3066 ( 334 PWs) bands (ev): -1.9641 -1.9641 0.3369 0.3369 4.1377 4.1377 6.4752 6.4752 16.4585 16.4585 16.7744 16.7744 18.2100 18.2100 20.2827 20.2827 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1559 0.4600 ( 340 PWs) bands (ev): -0.7817 -0.7817 0.4642 0.4642 3.0003 3.0003 4.2583 4.2583 16.3326 16.3326 16.3802 16.3802 21.0006 21.0006 22.2055 22.2055 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0081 0.0537 ( 321 PWs) bands (ev): -3.1881 -3.1881 0.5141 0.5141 8.2673 8.2673 11.3451 11.3451 12.0057 12.0057 14.8007 14.8007 15.5855 15.5855 16.5898 16.5898 occupation numbers 1.0000 1.0000 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 = 0.4000-0.0081 0.2070 ( 330 PWs) bands (ev): -2.7600 -2.7600 0.8479 0.8479 5.5094 5.5094 9.1639 9.1639 13.6756 13.6756 15.1449 15.1449 17.7543 17.7543 18.8499 18.8499 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0081 0.3603 ( 335 PWs) bands (ev): -1.8396 -1.8396 1.1325 1.1325 3.5840 3.5840 6.5869 6.5869 13.0630 13.0630 18.1691 18.1691 19.1575 19.1575 20.9132 20.9132 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0081 0.5136 ( 340 PWs) bands (ev): -0.4823 -0.4823 -0.0169 -0.0169 4.0874 4.0874 4.5558 4.5558 12.7547 12.7547 18.9574 18.9574 20.6797 20.6797 21.0684 21.0684 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0081-0.4063 ( 335 PWs) bands (ev): -1.4730 -1.4730 0.9390 0.9390 3.4772 3.4772 5.9128 5.9128 12.9220 12.9220 18.6681 18.6681 19.5626 19.5626 21.2119 21.2119 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0081-0.2530 ( 331 PWs) bands (ev): -2.5344 -2.5344 0.9920 0.9920 4.7723 4.7723 8.3432 8.3432 13.5143 13.5143 16.0924 16.0924 18.2928 18.2928 19.6299 19.6300 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0081-0.0997 ( 325 PWs) bands (ev): -3.1124 -3.1124 0.5772 0.5772 7.4466 7.4466 11.1765 11.1765 12.2578 12.2578 14.8291 14.8291 16.0287 16.0287 17.1544 17.1544 occupation numbers 1.0000 1.0000 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 = 0.4000 0.1397 0.1073 ( 322 PWs) bands (ev): -2.8817 -2.8817 1.9947 1.9947 7.4355 7.4355 10.9115 10.9115 12.2821 12.2821 13.1173 13.1173 14.1778 14.1778 17.2783 17.2783 occupation numbers 1.0000 1.0000 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 = 0.4000 0.1397 0.2607 ( 329 PWs) bands (ev): -2.2772 -2.2772 2.2371 2.2371 5.0469 5.0469 9.2403 9.2403 10.6856 10.6856 15.3810 15.3810 16.3179 16.3179 18.1207 18.1207 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1397 0.4140 ( 334 PWs) bands (ev): -1.1830 -1.1830 1.3588 1.3588 4.6417 4.6417 7.1353 7.1353 9.7657 9.7657 16.3075 16.3075 18.6847 18.6847 19.3102 19.3102 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1397 0.5673 ( 330 PWs) bands (ev): -0.3126 -0.3126 0.3480 0.3480 5.3447 5.3447 6.0050 6.0050 9.5816 9.5816 16.3622 16.3622 19.5534 19.5534 19.9235 19.9236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9600 0.9600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1397-0.3526 ( 329 PWs) bands (ev): -1.6774 -1.6774 1.9249 1.9249 4.4744 4.4744 7.9713 7.9713 10.0247 10.0247 16.1388 16.1388 17.8606 17.8606 18.6777 18.6777 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1397-0.1993 ( 328 PWs) bands (ev): -2.5789 -2.5789 2.1643 2.1643 5.8907 5.8907 9.9938 9.9938 11.3734 11.3734 14.4802 14.4802 15.2784 15.2784 17.9650 17.9650 occupation numbers 1.0000 1.0000 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 = 0.4000 0.1397-0.0460 ( 323 PWs) bands (ev): -2.9829 -2.9829 1.9246 1.9246 8.4279 8.4279 11.1028 11.1028 11.7962 11.7962 12.9756 12.9756 14.5171 14.5171 16.2370 16.2370 occupation numbers 1.0000 1.0000 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 = 0.4000 0.2874 0.1610 ( 324 PWs) bands (ev): -2.0430 -2.0430 3.8040 3.8040 7.0336 7.0336 8.1687 8.1687 11.1505 11.1505 13.7220 13.7220 14.3007 14.3007 15.2149 15.2149 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2874 0.3143 ( 328 PWs) bands (ev): -1.2666 -1.2666 3.2166 3.2166 5.9005 5.9005 7.1181 7.1181 10.5906 10.5906 12.8830 12.8830 15.5912 15.5912 16.8863 16.8863 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2874 0.4676 ( 329 PWs) bands (ev): -0.0121 -0.0121 1.4853 1.4853 6.0905 6.0905 7.1949 7.1949 8.6352 8.6352 12.7672 12.7672 17.6545 17.6545 18.4687 18.4687 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 k = 0.4000 0.2874 0.6210 ( 329 PWs) bands (ev): -0.1575 -0.1575 1.6645 1.6645 6.0804 6.0804 7.1149 7.1149 8.8101 8.8101 12.7784 12.7784 17.4392 17.4392 18.3806 18.3806 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 k = 0.4000 0.2874-0.2990 ( 326 PWs) bands (ev): -1.3663 -1.3663 3.3505 3.3505 5.9213 5.9213 7.1842 7.1842 10.7831 10.7831 12.8870 12.8870 15.4509 15.4509 16.6652 16.6652 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2874-0.1457 ( 324 PWs) bands (ev): -2.0933 -2.0933 3.7995 3.7995 7.2175 7.2175 8.3240 8.3240 11.0366 11.0366 13.7536 13.7536 14.1905 14.1905 15.2727 15.2727 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2874 0.0077 ( 329 PWs) bands (ev): -2.3201 -2.3201 3.7323 3.7323 8.4461 8.4461 9.3739 9.3739 10.7895 10.7895 11.4080 11.4080 15.6878 15.6878 15.8525 15.8525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5440-0.2683 ( 324 PWs) bands (ev): 1.0678 1.0678 2.5151 2.5151 7.2746 7.2746 7.3766 7.3766 7.9646 7.9646 11.8732 11.8732 13.9319 13.9319 16.0685 16.0685 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 k =-0.5000-0.5440-0.1150 ( 324 PWs) bands (ev): 0.8796 0.8796 3.1633 3.1633 5.5866 5.5866 7.3904 7.3904 9.4481 9.4481 12.3572 12.3572 13.0778 13.0778 16.7264 16.7264 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 k =-0.5000-0.5440 0.0383 ( 324 PWs) bands (ev): 0.8010 0.8010 3.7668 3.7668 4.7528 4.7528 7.3456 7.3456 10.2370 10.2370 11.5241 11.5241 14.2012 14.2012 15.5880 15.5880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5440 0.1917 ( 324 PWs) bands (ev): 1.0006 1.0006 2.6986 2.6986 6.5168 6.5168 7.4455 7.4455 8.5912 8.5912 12.1534 12.1534 13.4072 13.4072 16.5690 16.5690 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 k =-0.5000-0.3962-0.2147 ( 321 PWs) bands (ev): -0.1004 -0.1004 3.7067 3.7067 5.4761 5.4761 7.7879 7.7879 9.2753 9.2753 13.0605 13.0605 13.5513 13.5513 16.4206 16.4206 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 k =-0.5000-0.3962-0.0613 ( 328 PWs) bands (ev): -0.5298 -0.5298 4.0370 4.0370 5.9738 5.9738 7.1422 7.1422 10.8170 10.8170 13.4692 13.4692 14.4379 14.4379 15.2631 15.2632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3962 0.0920 ( 327 PWs) bands (ev): -0.4815 -0.4815 4.0117 4.0117 5.7879 5.7879 7.4380 7.4380 10.3235 10.3235 13.8804 13.8804 14.2054 14.2054 15.1963 15.1963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3962 0.2453 ( 321 PWs) bands (ev): 0.0405 0.0405 3.5868 3.5868 5.4857 5.4857 7.4550 7.4550 9.4590 9.4590 12.6924 12.6924 13.4062 13.4062 16.9136 16.9136 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 k =-0.5000-0.3962-0.6746 ( 325 PWs) bands (ev): 0.9712 0.9712 2.9750 2.9750 4.8174 4.8174 6.9260 6.9260 9.4598 9.4598 11.3539 11.3539 14.2307 14.2307 18.3039 18.3039 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 k =-0.5000-0.3962-0.5213 ( 325 PWs) bands (ev): 1.6877 1.6877 2.5543 2.5543 4.0872 4.0872 7.8386 7.8386 8.3005 8.3005 11.1696 11.1696 16.1215 16.1215 16.7962 16.7962 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 k =-0.5000-0.3962-0.3680 ( 326 PWs) bands (ev): 0.7613 0.7613 3.0916 3.0916 5.0823 5.0823 6.7975 6.7975 9.6702 9.6702 11.4864 11.4864 13.8736 13.8736 18.3147 18.3147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0343 0.0343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2485-0.1610 ( 324 PWs) bands (ev): -1.3024 -1.3024 2.2908 2.2908 7.0506 7.0506 8.2254 8.2254 10.7533 10.7533 12.4243 12.4243 15.3417 15.3417 16.6148 16.6148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2485-0.0077 ( 322 PWs) bands (ev): -1.5755 -1.5755 2.0855 2.0855 8.3716 8.3716 8.8716 8.8716 11.3469 11.3469 12.2998 12.2998 14.8885 14.8885 15.4694 15.4694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2485 0.1457 ( 324 PWs) bands (ev): -1.3520 -1.3520 2.2555 2.2555 7.1970 7.1970 8.4375 8.4375 10.7053 10.7053 12.5960 12.5960 15.0049 15.0049 16.6271 16.6271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2485 0.2990 ( 329 PWs) bands (ev): -0.6393 -0.6393 2.6265 2.6265 5.6517 5.6517 6.7209 6.7209 9.3209 9.3209 13.1877 13.1877 16.3219 16.3219 18.2341 18.2341 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 k =-0.5000-0.2485-0.6210 ( 327 PWs) bands (ev): 0.5194 0.5194 2.1040 2.1040 5.1569 5.1569 6.0522 6.0522 7.2995 7.2995 14.2667 14.2667 17.3741 17.3741 19.4362 19.4362 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 k =-0.5000-0.2485-0.4676 ( 327 PWs) bands (ev): 0.6542 0.6542 1.9750 1.9750 5.2046 5.2046 6.0221 6.0221 7.1518 7.1518 14.2986 14.2986 17.5776 17.5776 19.3430 19.3430 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 k =-0.5000-0.2485-0.3143 ( 329 PWs) bands (ev): -0.5422 -0.5422 2.6435 2.6435 5.5129 5.5129 6.6173 6.6173 9.0933 9.0933 13.3542 13.3542 16.3356 16.3356 18.4921 18.4921 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 k =-0.5000-0.1007-0.1073 ( 325 PWs) bands (ev): -2.0115 -2.0115 0.4442 0.4442 8.2312 8.2312 10.2416 10.2416 11.6237 11.6237 13.2986 13.2986 14.1834 14.1834 16.2571 16.2571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1007 0.0460 ( 326 PWs) bands (ev): -2.1113 -2.1113 0.3543 0.3543 9.2021 9.2021 10.9271 10.9271 11.9552 11.9552 12.9085 12.9085 13.4505 13.4505 14.9502 14.9502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1007 0.1993 ( 326 PWs) bands (ev): -1.7136 -1.7136 0.7032 0.7032 6.6166 6.6166 8.8747 8.8747 10.6074 10.6074 14.5578 14.5578 16.1368 16.1368 18.1634 18.1634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1007 0.3526 ( 333 PWs) bands (ev): -0.8366 -0.8366 1.3033 1.3033 4.3653 4.3653 6.4778 6.4778 9.5680 9.5680 16.7283 16.7283 19.4234 19.4234 19.6262 19.6262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9848 0.9848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1007-0.5673 ( 334 PWs) bands (ev): 0.4185 0.4185 0.9561 0.9561 4.0214 4.0214 4.5401 4.5401 9.1704 9.1704 17.8416 17.8416 20.5392 20.5392 20.9008 20.9008 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 k =-0.5000-0.1007-0.4140 ( 335 PWs) bands (ev): -0.3662 -0.3662 1.3865 1.3865 3.8849 3.8849 5.6228 5.6228 9.3393 9.3393 17.3816 17.3816 19.8547 19.8547 20.4324 20.4324 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 k =-0.5000-0.1007-0.2607 ( 332 PWs) bands (ev): -1.4181 -1.4181 0.9413 0.9413 5.6099 5.6099 7.8921 7.8921 10.1011 10.1011 15.4554 15.4554 17.5368 17.5368 19.0501 19.0501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0471-0.0537 ( 321 PWs) bands (ev): -2.1919 -2.1919 -0.9543 -0.9543 9.2860 9.2860 10.5431 10.5431 12.3779 12.3779 13.5565 13.5565 15.2864 15.2864 16.3132 16.3132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0471 0.0997 ( 326 PWs) bands (ev): -2.1176 -2.1176 -0.8831 -0.8831 8.4498 8.4498 9.7040 9.7040 13.2426 13.2426 14.2348 14.2348 15.2223 15.2223 16.8521 16.8521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0471 0.2530 ( 335 PWs) bands (ev): -1.5540 -1.5540 -0.3556 -0.3556 5.6432 5.6432 6.8587 6.8587 13.3166 13.3166 17.0799 17.0799 18.1681 18.1681 18.9606 18.9607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0471 0.4063 ( 341 PWs) bands (ev): -0.5531 -0.5531 0.4368 0.4368 3.4885 3.4885 4.4858 4.4858 12.6869 12.6869 19.1024 19.1024 20.9483 20.9483 21.6657 21.6657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0471-0.5136 ( 338 PWs) bands (ev): 0.2528 0.2528 0.5153 0.5153 3.0605 3.0605 3.3145 3.3145 12.5166 12.5166 19.3232 19.3232 22.2354 22.2354 22.3933 22.3933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0471-0.3603 ( 338 PWs) bands (ev): -0.8911 -0.8911 0.2079 0.2079 4.0217 4.0217 5.1311 5.1311 12.8315 12.8315 18.8133 18.8133 20.1026 20.1026 20.9617 20.9617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0471-0.2070 ( 332 PWs) bands (ev): -1.7730 -1.7730 -0.5575 -0.5575 6.4431 6.4431 7.6775 7.6775 13.5655 13.5655 16.0359 16.0359 17.2216 17.2216 18.2501 18.2501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2829-0.5366 ( 322 PWs) bands (ev): -1.8384 -1.8384 -1.8384 -1.8384 10.3298 10.3298 10.3298 10.3298 12.1860 12.1860 12.1860 12.1860 18.0576 18.0576 18.0576 18.0576 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2829-0.3833 ( 330 PWs) bands (ev): -1.5954 -1.5954 -1.5943 -1.5943 7.8399 7.8399 7.8513 7.8513 14.9767 14.9767 15.0361 15.0361 17.6476 17.6476 17.7058 17.7058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2829-0.2300 ( 336 PWs) bands (ev): -0.8900 -0.8900 -0.8879 -0.8879 5.1279 5.1279 5.1355 5.1355 16.5518 16.5518 16.6120 16.6120 19.2274 19.2274 19.2999 19.2999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2829-0.0767 ( 340 PWs) bands (ev): 0.0842 0.0842 0.0863 0.0863 3.1318 3.1318 3.1356 3.1356 16.2594 16.2594 16.2712 16.2712 22.3227 22.3227 22.3529 22.3529 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 9.6248 ev ! total energy = -23.51886336 Ry Harris-Foulkes estimate = -23.51886336 Ry estimated scf accuracy < 4.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 8.90053686 Ry hartree contribution = 0.19102268 Ry xc contribution = -13.42439568 Ry ewald contribution = -19.18600034 Ry smearing contrib. (-TS) = -0.00002689 Ry convergence has been achieved in 5 iterations Writing output data file Ge.save init_run : 0.94s CPU 1.06s WALL ( 1 calls) electrons : 18.69s CPU 19.99s WALL ( 1 calls) Called by init_run: wfcinit : 0.92s CPU 0.98s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 16.72s CPU 17.83s WALL ( 6 calls) sum_band : 1.95s CPU 2.09s WALL ( 6 calls) v_of_rho : 0.01s CPU 0.00s WALL ( 6 calls) v_h : 0.00s CPU 0.00s WALL ( 6 calls) v_xc : 0.01s CPU 0.00s WALL ( 6 calls) newd : 0.00s CPU 0.01s WALL ( 6 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 4420 calls) cegterg : 16.42s CPU 17.15s WALL ( 2040 calls) Called by sum_band: sum_band:bec : 0.19s CPU 0.26s WALL ( 2040 calls) addusdens : 0.00s CPU 0.00s WALL ( 6 calls) Called by *egterg: h_psi : 8.42s CPU 8.95s WALL ( 6375 calls) s_psi : 0.14s CPU 0.13s WALL ( 6375 calls) g_psi : 0.02s CPU 0.01s WALL ( 3995 calls) cdiaghg : 7.31s CPU 7.44s WALL ( 5695 calls) cegterg:over : 0.36s CPU 0.41s WALL ( 3995 calls) cegterg:upda : 0.26s CPU 0.28s WALL ( 3995 calls) cegterg:last : 0.18s CPU 0.18s WALL ( 2040 calls) cdiaghg:chol : 0.51s CPU 0.48s WALL ( 5695 calls) cdiaghg:inve : 0.13s CPU 0.12s WALL ( 5695 calls) cdiaghg:para : 0.52s CPU 0.57s WALL ( 11390 calls) Called by h_psi: h_psi:vloc : 7.98s CPU 8.41s WALL ( 6375 calls) h_psi:vnl : 0.43s CPU 0.52s WALL ( 6375 calls) add_vuspsi : 0.12s CPU 0.17s WALL ( 6375 calls) General routines calbec : 0.36s CPU 0.43s WALL ( 8415 calls) fft : 0.01s CPU 0.01s WALL ( 180 calls) ffts : 0.00s CPU 0.00s WALL ( 48 calls) fftw : 9.23s CPU 9.60s WALL ( 393220 calls) interpolate : 0.01s CPU 0.00s WALL ( 48 calls) Parallel routines fft_scatter : 5.95s CPU 6.27s WALL ( 393448 calls) PWSCF : 22.67s CPU 29.08s WALL This run was terminated on: 19: 7:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=