Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:31: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 27 11 3 619 158 29 Max 28 12 4 624 171 34 Sum 1005 411 137 22401 5963 1139 bravais-lattice index = 14 lattice parameter (alat) = 5.6550 a.u. unit-cell volume = 156.1290 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 416.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.655005 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.329855 celldm(5)= 0.329855 celldm(6)= 0.329855 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.329855 0.944031 0.000000 ) a(3) = ( 0.329855 0.234156 0.914531 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.349411 -0.271220 ) b(2) = ( 0.000000 1.059287 -0.271220 ) b(3) = ( 0.000000 0.000000 1.093457 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 365 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1214952), wk = 0.0027435 k( 3) = ( 0.0000000 0.0000000 0.2429905), wk = 0.0027435 k( 4) = ( 0.0000000 0.0000000 0.3644857), wk = 0.0027435 k( 5) = ( 0.0000000 0.0000000 0.4859809), wk = 0.0027435 k( 6) = ( 0.0000000 0.1176985 -0.0301355), wk = 0.0027435 k( 7) = ( 0.0000000 0.1176985 0.0913597), wk = 0.0027435 k( 8) = ( 0.0000000 0.1176985 0.2128550), wk = 0.0027435 k( 9) = ( 0.0000000 0.1176985 0.3343502), wk = 0.0027435 k( 10) = ( 0.0000000 0.1176985 0.4558454), wk = 0.0027435 k( 11) = ( 0.0000000 0.1176985 -0.5161164), wk = 0.0027435 k( 12) = ( 0.0000000 0.1176985 -0.3946212), wk = 0.0027435 k( 13) = ( 0.0000000 0.1176985 -0.2731260), wk = 0.0027435 k( 14) = ( 0.0000000 0.1176985 -0.1516307), wk = 0.0027435 k( 15) = ( 0.0000000 0.2353971 -0.0602710), wk = 0.0027435 k( 16) = ( 0.0000000 0.2353971 0.0612242), wk = 0.0027435 k( 17) = ( 0.0000000 0.2353971 0.1827195), wk = 0.0027435 k( 18) = ( 0.0000000 0.2353971 0.3042147), wk = 0.0027435 k( 19) = ( 0.0000000 0.2353971 0.4257099), wk = 0.0027435 k( 20) = ( 0.0000000 0.2353971 -0.5462519), wk = 0.0027435 k( 21) = ( 0.0000000 0.2353971 -0.4247567), wk = 0.0027435 k( 22) = ( 0.0000000 0.2353971 -0.3032615), wk = 0.0027435 k( 23) = ( 0.0000000 0.2353971 -0.1817662), wk = 0.0027435 k( 24) = ( 0.0000000 0.3530956 -0.0904065), wk = 0.0027435 k( 25) = ( 0.0000000 0.3530956 0.0310887), wk = 0.0027435 k( 26) = ( 0.0000000 0.3530956 0.1525840), wk = 0.0027435 k( 27) = ( 0.0000000 0.3530956 0.2740792), wk = 0.0027435 k( 28) = ( 0.0000000 0.3530956 0.3955744), wk = 0.0027435 k( 29) = ( 0.0000000 0.3530956 -0.5763874), wk = 0.0027435 k( 30) = ( 0.0000000 0.3530956 -0.4548922), wk = 0.0027435 k( 31) = ( 0.0000000 0.3530956 -0.3333970), wk = 0.0027435 k( 32) = ( 0.0000000 0.3530956 -0.2119017), wk = 0.0027435 k( 33) = ( 0.0000000 0.4707941 -0.1205420), wk = 0.0027435 k( 34) = ( 0.0000000 0.4707941 0.0009532), wk = 0.0027435 k( 35) = ( 0.0000000 0.4707941 0.1224485), wk = 0.0027435 k( 36) = ( 0.0000000 0.4707941 0.2439437), wk = 0.0027435 k( 37) = ( 0.0000000 0.4707941 0.3654389), wk = 0.0027435 k( 38) = ( 0.0000000 0.4707941 -0.6065229), wk = 0.0027435 k( 39) = ( 0.0000000 0.4707941 -0.4850277), wk = 0.0027435 k( 40) = ( 0.0000000 0.4707941 -0.3635325), wk = 0.0027435 k( 41) = ( 0.0000000 0.4707941 -0.2420372), wk = 0.0027435 k( 42) = ( 0.1111111 -0.0388235 -0.0301355), wk = 0.0027435 k( 43) = ( 0.1111111 -0.0388235 0.0913597), wk = 0.0027435 k( 44) = ( 0.1111111 -0.0388235 0.2128550), wk = 0.0027435 k( 45) = ( 0.1111111 -0.0388235 0.3343502), wk = 0.0027435 k( 46) = ( 0.1111111 -0.0388235 0.4558454), wk = 0.0027435 k( 47) = ( 0.1111111 -0.0388235 -0.5161164), wk = 0.0027435 k( 48) = ( 0.1111111 -0.0388235 -0.3946212), wk = 0.0027435 k( 49) = ( 0.1111111 -0.0388235 -0.2731260), wk = 0.0027435 k( 50) = ( 0.1111111 -0.0388235 -0.1516307), wk = 0.0027435 k( 51) = ( 0.1111111 0.0788750 -0.0602710), wk = 0.0027435 k( 52) = ( 0.1111111 0.0788750 0.0612242), wk = 0.0027435 k( 53) = ( 0.1111111 0.0788750 0.1827195), wk = 0.0027435 k( 54) = ( 0.1111111 0.0788750 0.3042147), wk = 0.0027435 k( 55) = ( 0.1111111 0.0788750 0.4257099), wk = 0.0027435 k( 56) = ( 0.1111111 0.0788750 -0.5462519), wk = 0.0027435 k( 57) = ( 0.1111111 0.0788750 -0.4247567), wk = 0.0027435 k( 58) = ( 0.1111111 0.0788750 -0.3032615), wk = 0.0027435 k( 59) = ( 0.1111111 0.0788750 -0.1817662), wk = 0.0027435 k( 60) = ( 0.1111111 0.1965736 -0.0904065), wk = 0.0027435 k( 61) = ( 0.1111111 0.1965736 0.0310887), wk = 0.0027435 k( 62) = ( 0.1111111 0.1965736 0.1525840), wk = 0.0027435 k( 63) = ( 0.1111111 0.1965736 0.2740792), wk = 0.0027435 k( 64) = ( 0.1111111 0.1965736 0.3955744), wk = 0.0027435 k( 65) = ( 0.1111111 0.1965736 -0.5763874), wk = 0.0027435 k( 66) = ( 0.1111111 0.1965736 -0.4548922), wk = 0.0027435 k( 67) = ( 0.1111111 0.1965736 -0.3333970), wk = 0.0027435 k( 68) = ( 0.1111111 0.1965736 -0.2119017), wk = 0.0027435 k( 69) = ( 0.1111111 0.3142721 -0.1205420), wk = 0.0027435 k( 70) = ( 0.1111111 0.3142721 0.0009532), wk = 0.0027435 k( 71) = ( 0.1111111 0.3142721 0.1224485), wk = 0.0027435 k( 72) = ( 0.1111111 0.3142721 0.2439437), wk = 0.0027435 k( 73) = ( 0.1111111 0.3142721 0.3654389), wk = 0.0027435 k( 74) = ( 0.1111111 0.3142721 -0.6065229), wk = 0.0027435 k( 75) = ( 0.1111111 0.3142721 -0.4850277), wk = 0.0027435 k( 76) = ( 0.1111111 0.3142721 -0.3635325), wk = 0.0027435 k( 77) = ( 0.1111111 0.3142721 -0.2420372), wk = 0.0027435 k( 78) = ( 0.1111111 0.4319706 -0.1506775), wk = 0.0027435 k( 79) = ( 0.1111111 0.4319706 -0.0291823), wk = 0.0027435 k( 80) = ( 0.1111111 0.4319706 0.0923130), wk = 0.0027435 k( 81) = ( 0.1111111 0.4319706 0.2138082), wk = 0.0027435 k( 82) = ( 0.1111111 0.4319706 0.3353034), wk = 0.0027435 k( 83) = ( 0.1111111 0.4319706 -0.6366584), wk = 0.0027435 k( 84) = ( 0.1111111 0.4319706 -0.5151632), wk = 0.0027435 k( 85) = ( 0.1111111 0.4319706 -0.3936680), wk = 0.0027435 k( 86) = ( 0.1111111 0.4319706 -0.2721727), wk = 0.0027435 k( 87) = ( 0.1111111 -0.5096176 0.0904065), wk = 0.0027435 k( 88) = ( 0.1111111 -0.5096176 0.2119017), wk = 0.0027435 k( 89) = ( 0.1111111 -0.5096176 0.3333970), wk = 0.0027435 k( 90) = ( 0.1111111 -0.5096176 0.4548922), wk = 0.0027435 k( 91) = ( 0.1111111 -0.5096176 0.5763874), wk = 0.0027435 k( 92) = ( 0.1111111 -0.5096176 -0.3955744), wk = 0.0027435 k( 93) = ( 0.1111111 -0.5096176 -0.2740792), wk = 0.0027435 k( 94) = ( 0.1111111 -0.5096176 -0.1525840), wk = 0.0027435 k( 95) = ( 0.1111111 -0.5096176 -0.0310887), wk = 0.0027435 k( 96) = ( 0.1111111 -0.3919191 0.0602710), wk = 0.0027435 k( 97) = ( 0.1111111 -0.3919191 0.1817662), wk = 0.0027435 k( 98) = ( 0.1111111 -0.3919191 0.3032615), wk = 0.0027435 k( 99) = ( 0.1111111 -0.3919191 0.4247567), wk = 0.0027435 k( 100) = ( 0.1111111 -0.3919191 0.5462519), wk = 0.0027435 k( 101) = ( 0.1111111 -0.3919191 -0.4257099), wk = 0.0027435 k( 102) = ( 0.1111111 -0.3919191 -0.3042147), wk = 0.0027435 k( 103) = ( 0.1111111 -0.3919191 -0.1827195), wk = 0.0027435 k( 104) = ( 0.1111111 -0.3919191 -0.0612242), wk = 0.0027435 k( 105) = ( 0.1111111 -0.2742205 0.0301355), wk = 0.0027435 k( 106) = ( 0.1111111 -0.2742205 0.1516307), wk = 0.0027435 k( 107) = ( 0.1111111 -0.2742205 0.2731260), wk = 0.0027435 k( 108) = ( 0.1111111 -0.2742205 0.3946212), wk = 0.0027435 k( 109) = ( 0.1111111 -0.2742205 0.5161164), wk = 0.0027435 k( 110) = ( 0.1111111 -0.2742205 -0.4558454), wk = 0.0027435 k( 111) = ( 0.1111111 -0.2742205 -0.3343502), wk = 0.0027435 k( 112) = ( 0.1111111 -0.2742205 -0.2128550), wk = 0.0027435 k( 113) = ( 0.1111111 -0.2742205 -0.0913597), wk = 0.0027435 k( 114) = ( 0.1111111 -0.1565220 0.0000000), wk = 0.0027435 k( 115) = ( 0.1111111 -0.1565220 0.1214952), wk = 0.0027435 k( 116) = ( 0.1111111 -0.1565220 0.2429905), wk = 0.0027435 k( 117) = ( 0.1111111 -0.1565220 0.3644857), wk = 0.0027435 k( 118) = ( 0.1111111 -0.1565220 0.4859809), wk = 0.0027435 k( 119) = ( 0.1111111 -0.1565220 -0.4859809), wk = 0.0027435 k( 120) = ( 0.1111111 -0.1565220 -0.3644857), wk = 0.0027435 k( 121) = ( 0.1111111 -0.1565220 -0.2429905), wk = 0.0027435 k( 122) = ( 0.1111111 -0.1565220 -0.1214952), wk = 0.0027435 k( 123) = ( 0.2222222 -0.0776470 -0.0602710), wk = 0.0027435 k( 124) = ( 0.2222222 -0.0776470 0.0612242), wk = 0.0027435 k( 125) = ( 0.2222222 -0.0776470 0.1827195), wk = 0.0027435 k( 126) = ( 0.2222222 -0.0776470 0.3042147), wk = 0.0027435 k( 127) = ( 0.2222222 -0.0776470 0.4257099), wk = 0.0027435 k( 128) = ( 0.2222222 -0.0776470 -0.5462519), wk = 0.0027435 k( 129) = ( 0.2222222 -0.0776470 -0.4247567), wk = 0.0027435 k( 130) = ( 0.2222222 -0.0776470 -0.3032615), wk = 0.0027435 k( 131) = ( 0.2222222 -0.0776470 -0.1817662), wk = 0.0027435 k( 132) = ( 0.2222222 0.0400515 -0.0904065), wk = 0.0027435 k( 133) = ( 0.2222222 0.0400515 0.0310887), wk = 0.0027435 k( 134) = ( 0.2222222 0.0400515 0.1525840), wk = 0.0027435 k( 135) = ( 0.2222222 0.0400515 0.2740792), wk = 0.0027435 k( 136) = ( 0.2222222 0.0400515 0.3955744), wk = 0.0027435 k( 137) = ( 0.2222222 0.0400515 -0.5763874), wk = 0.0027435 k( 138) = ( 0.2222222 0.0400515 -0.4548922), wk = 0.0027435 k( 139) = ( 0.2222222 0.0400515 -0.3333970), wk = 0.0027435 k( 140) = ( 0.2222222 0.0400515 -0.2119017), wk = 0.0027435 k( 141) = ( 0.2222222 0.1577501 -0.1205420), wk = 0.0027435 k( 142) = ( 0.2222222 0.1577501 0.0009532), wk = 0.0027435 k( 143) = ( 0.2222222 0.1577501 0.1224485), wk = 0.0027435 k( 144) = ( 0.2222222 0.1577501 0.2439437), wk = 0.0027435 k( 145) = ( 0.2222222 0.1577501 0.3654389), wk = 0.0027435 k( 146) = ( 0.2222222 0.1577501 -0.6065229), wk = 0.0027435 k( 147) = ( 0.2222222 0.1577501 -0.4850277), wk = 0.0027435 k( 148) = ( 0.2222222 0.1577501 -0.3635325), wk = 0.0027435 k( 149) = ( 0.2222222 0.1577501 -0.2420372), wk = 0.0027435 k( 150) = ( 0.2222222 0.2754486 -0.1506775), wk = 0.0027435 k( 151) = ( 0.2222222 0.2754486 -0.0291823), wk = 0.0027435 k( 152) = ( 0.2222222 0.2754486 0.0923130), wk = 0.0027435 k( 153) = ( 0.2222222 0.2754486 0.2138082), wk = 0.0027435 k( 154) = ( 0.2222222 0.2754486 0.3353034), wk = 0.0027435 k( 155) = ( 0.2222222 0.2754486 -0.6366584), wk = 0.0027435 k( 156) = ( 0.2222222 0.2754486 -0.5151632), wk = 0.0027435 k( 157) = ( 0.2222222 0.2754486 -0.3936680), wk = 0.0027435 k( 158) = ( 0.2222222 0.2754486 -0.2721727), wk = 0.0027435 k( 159) = ( 0.2222222 0.3931471 -0.1808130), wk = 0.0027435 k( 160) = ( 0.2222222 0.3931471 -0.0593178), wk = 0.0027435 k( 161) = ( 0.2222222 0.3931471 0.0621775), wk = 0.0027435 k( 162) = ( 0.2222222 0.3931471 0.1836727), wk = 0.0027435 k( 163) = ( 0.2222222 0.3931471 0.3051679), wk = 0.0027435 k( 164) = ( 0.2222222 0.3931471 -0.6667939), wk = 0.0027435 k( 165) = ( 0.2222222 0.3931471 -0.5452987), wk = 0.0027435 k( 166) = ( 0.2222222 0.3931471 -0.4238035), wk = 0.0027435 k( 167) = ( 0.2222222 0.3931471 -0.3023082), wk = 0.0027435 k( 168) = ( 0.2222222 -0.5484411 0.0602710), wk = 0.0027435 k( 169) = ( 0.2222222 -0.5484411 0.1817662), wk = 0.0027435 k( 170) = ( 0.2222222 -0.5484411 0.3032615), wk = 0.0027435 k( 171) = ( 0.2222222 -0.5484411 0.4247567), wk = 0.0027435 k( 172) = ( 0.2222222 -0.5484411 0.5462519), wk = 0.0027435 k( 173) = ( 0.2222222 -0.5484411 -0.4257099), wk = 0.0027435 k( 174) = ( 0.2222222 -0.5484411 -0.3042147), wk = 0.0027435 k( 175) = ( 0.2222222 -0.5484411 -0.1827195), wk = 0.0027435 k( 176) = ( 0.2222222 -0.5484411 -0.0612242), wk = 0.0027435 k( 177) = ( 0.2222222 -0.4307426 0.0301355), wk = 0.0027435 k( 178) = ( 0.2222222 -0.4307426 0.1516307), wk = 0.0027435 k( 179) = ( 0.2222222 -0.4307426 0.2731260), wk = 0.0027435 k( 180) = ( 0.2222222 -0.4307426 0.3946212), wk = 0.0027435 k( 181) = ( 0.2222222 -0.4307426 0.5161164), wk = 0.0027435 k( 182) = ( 0.2222222 -0.4307426 -0.4558454), wk = 0.0027435 k( 183) = ( 0.2222222 -0.4307426 -0.3343502), wk = 0.0027435 k( 184) = ( 0.2222222 -0.4307426 -0.2128550), wk = 0.0027435 k( 185) = ( 0.2222222 -0.4307426 -0.0913597), wk = 0.0027435 k( 186) = ( 0.2222222 -0.3130440 0.0000000), wk = 0.0027435 k( 187) = ( 0.2222222 -0.3130440 0.1214952), wk = 0.0027435 k( 188) = ( 0.2222222 -0.3130440 0.2429905), wk = 0.0027435 k( 189) = ( 0.2222222 -0.3130440 0.3644857), wk = 0.0027435 k( 190) = ( 0.2222222 -0.3130440 0.4859809), wk = 0.0027435 k( 191) = ( 0.2222222 -0.3130440 -0.4859809), wk = 0.0027435 k( 192) = ( 0.2222222 -0.3130440 -0.3644857), wk = 0.0027435 k( 193) = ( 0.2222222 -0.3130440 -0.2429905), wk = 0.0027435 k( 194) = ( 0.2222222 -0.3130440 -0.1214952), wk = 0.0027435 k( 195) = ( 0.2222222 -0.1953455 -0.0301355), wk = 0.0027435 k( 196) = ( 0.2222222 -0.1953455 0.0913597), wk = 0.0027435 k( 197) = ( 0.2222222 -0.1953455 0.2128550), wk = 0.0027435 k( 198) = ( 0.2222222 -0.1953455 0.3343502), wk = 0.0027435 k( 199) = ( 0.2222222 -0.1953455 0.4558454), wk = 0.0027435 k( 200) = ( 0.2222222 -0.1953455 -0.5161164), wk = 0.0027435 k( 201) = ( 0.2222222 -0.1953455 -0.3946212), wk = 0.0027435 k( 202) = ( 0.2222222 -0.1953455 -0.2731260), wk = 0.0027435 k( 203) = ( 0.2222222 -0.1953455 -0.1516307), wk = 0.0027435 k( 204) = ( 0.3333333 -0.1164705 -0.0904065), wk = 0.0027435 k( 205) = ( 0.3333333 -0.1164705 0.0310887), wk = 0.0027435 k( 206) = ( 0.3333333 -0.1164705 0.1525840), wk = 0.0027435 k( 207) = ( 0.3333333 -0.1164705 0.2740792), wk = 0.0027435 k( 208) = ( 0.3333333 -0.1164705 0.3955744), wk = 0.0027435 k( 209) = ( 0.3333333 -0.1164705 -0.5763874), wk = 0.0027435 k( 210) = ( 0.3333333 -0.1164705 -0.4548922), wk = 0.0027435 k( 211) = ( 0.3333333 -0.1164705 -0.3333970), wk = 0.0027435 k( 212) = ( 0.3333333 -0.1164705 -0.2119017), wk = 0.0027435 k( 213) = ( 0.3333333 0.0012280 -0.1205420), wk = 0.0027435 k( 214) = ( 0.3333333 0.0012280 0.0009532), wk = 0.0027435 k( 215) = ( 0.3333333 0.0012280 0.1224485), wk = 0.0027435 k( 216) = ( 0.3333333 0.0012280 0.2439437), wk = 0.0027435 k( 217) = ( 0.3333333 0.0012280 0.3654389), wk = 0.0027435 k( 218) = ( 0.3333333 0.0012280 -0.6065229), wk = 0.0027435 k( 219) = ( 0.3333333 0.0012280 -0.4850277), wk = 0.0027435 k( 220) = ( 0.3333333 0.0012280 -0.3635325), wk = 0.0027435 k( 221) = ( 0.3333333 0.0012280 -0.2420372), wk = 0.0027435 k( 222) = ( 0.3333333 0.1189266 -0.1506775), wk = 0.0027435 k( 223) = ( 0.3333333 0.1189266 -0.0291823), wk = 0.0027435 k( 224) = ( 0.3333333 0.1189266 0.0923130), wk = 0.0027435 k( 225) = ( 0.3333333 0.1189266 0.2138082), wk = 0.0027435 k( 226) = ( 0.3333333 0.1189266 0.3353034), wk = 0.0027435 k( 227) = ( 0.3333333 0.1189266 -0.6366584), wk = 0.0027435 k( 228) = ( 0.3333333 0.1189266 -0.5151632), wk = 0.0027435 k( 229) = ( 0.3333333 0.1189266 -0.3936680), wk = 0.0027435 k( 230) = ( 0.3333333 0.1189266 -0.2721727), wk = 0.0027435 k( 231) = ( 0.3333333 0.2366251 -0.1808130), wk = 0.0027435 k( 232) = ( 0.3333333 0.2366251 -0.0593178), wk = 0.0027435 k( 233) = ( 0.3333333 0.2366251 0.0621775), wk = 0.0027435 k( 234) = ( 0.3333333 0.2366251 0.1836727), wk = 0.0027435 k( 235) = ( 0.3333333 0.2366251 0.3051679), wk = 0.0027435 k( 236) = ( 0.3333333 0.2366251 -0.6667939), wk = 0.0027435 k( 237) = ( 0.3333333 0.2366251 -0.5452987), wk = 0.0027435 k( 238) = ( 0.3333333 0.2366251 -0.4238035), wk = 0.0027435 k( 239) = ( 0.3333333 0.2366251 -0.3023082), wk = 0.0027435 k( 240) = ( 0.3333333 0.3543236 -0.2109485), wk = 0.0027435 k( 241) = ( 0.3333333 0.3543236 -0.0894533), wk = 0.0027435 k( 242) = ( 0.3333333 0.3543236 0.0320420), wk = 0.0027435 k( 243) = ( 0.3333333 0.3543236 0.1535372), wk = 0.0027435 k( 244) = ( 0.3333333 0.3543236 0.2750324), wk = 0.0027435 k( 245) = ( 0.3333333 0.3543236 -0.6969294), wk = 0.0027435 k( 246) = ( 0.3333333 0.3543236 -0.5754342), wk = 0.0027435 k( 247) = ( 0.3333333 0.3543236 -0.4539390), wk = 0.0027435 k( 248) = ( 0.3333333 0.3543236 -0.3324437), wk = 0.0027435 k( 249) = ( 0.3333333 -0.5872646 0.0301355), wk = 0.0027435 k( 250) = ( 0.3333333 -0.5872646 0.1516307), wk = 0.0027435 k( 251) = ( 0.3333333 -0.5872646 0.2731260), wk = 0.0027435 k( 252) = ( 0.3333333 -0.5872646 0.3946212), wk = 0.0027435 k( 253) = ( 0.3333333 -0.5872646 0.5161164), wk = 0.0027435 k( 254) = ( 0.3333333 -0.5872646 -0.4558454), wk = 0.0027435 k( 255) = ( 0.3333333 -0.5872646 -0.3343502), wk = 0.0027435 k( 256) = ( 0.3333333 -0.5872646 -0.2128550), wk = 0.0027435 k( 257) = ( 0.3333333 -0.5872646 -0.0913597), wk = 0.0027435 k( 258) = ( 0.3333333 -0.4695661 0.0000000), wk = 0.0027435 k( 259) = ( 0.3333333 -0.4695661 0.1214952), wk = 0.0027435 k( 260) = ( 0.3333333 -0.4695661 0.2429905), wk = 0.0027435 k( 261) = ( 0.3333333 -0.4695661 0.3644857), wk = 0.0027435 k( 262) = ( 0.3333333 -0.4695661 0.4859809), wk = 0.0027435 k( 263) = ( 0.3333333 -0.4695661 -0.4859809), wk = 0.0027435 k( 264) = ( 0.3333333 -0.4695661 -0.3644857), wk = 0.0027435 k( 265) = ( 0.3333333 -0.4695661 -0.2429905), wk = 0.0027435 k( 266) = ( 0.3333333 -0.4695661 -0.1214952), wk = 0.0027435 k( 267) = ( 0.3333333 -0.3518675 -0.0301355), wk = 0.0027435 k( 268) = ( 0.3333333 -0.3518675 0.0913597), wk = 0.0027435 k( 269) = ( 0.3333333 -0.3518675 0.2128550), wk = 0.0027435 k( 270) = ( 0.3333333 -0.3518675 0.3343502), wk = 0.0027435 k( 271) = ( 0.3333333 -0.3518675 0.4558454), wk = 0.0027435 k( 272) = ( 0.3333333 -0.3518675 -0.5161164), wk = 0.0027435 k( 273) = ( 0.3333333 -0.3518675 -0.3946212), wk = 0.0027435 k( 274) = ( 0.3333333 -0.3518675 -0.2731260), wk = 0.0027435 k( 275) = ( 0.3333333 -0.3518675 -0.1516307), wk = 0.0027435 k( 276) = ( 0.3333333 -0.2341690 -0.0602710), wk = 0.0027435 k( 277) = ( 0.3333333 -0.2341690 0.0612242), wk = 0.0027435 k( 278) = ( 0.3333333 -0.2341690 0.1827195), wk = 0.0027435 k( 279) = ( 0.3333333 -0.2341690 0.3042147), wk = 0.0027435 k( 280) = ( 0.3333333 -0.2341690 0.4257099), wk = 0.0027435 k( 281) = ( 0.3333333 -0.2341690 -0.5462519), wk = 0.0027435 k( 282) = ( 0.3333333 -0.2341690 -0.4247567), wk = 0.0027435 k( 283) = ( 0.3333333 -0.2341690 -0.3032615), wk = 0.0027435 k( 284) = ( 0.3333333 -0.2341690 -0.1817662), wk = 0.0027435 k( 285) = ( 0.4444444 -0.1552940 -0.1205420), wk = 0.0027435 k( 286) = ( 0.4444444 -0.1552940 0.0009532), wk = 0.0027435 k( 287) = ( 0.4444444 -0.1552940 0.1224485), wk = 0.0027435 k( 288) = ( 0.4444444 -0.1552940 0.2439437), wk = 0.0027435 k( 289) = ( 0.4444444 -0.1552940 0.3654389), wk = 0.0027435 k( 290) = ( 0.4444444 -0.1552940 -0.6065229), wk = 0.0027435 k( 291) = ( 0.4444444 -0.1552940 -0.4850277), wk = 0.0027435 k( 292) = ( 0.4444444 -0.1552940 -0.3635325), wk = 0.0027435 k( 293) = ( 0.4444444 -0.1552940 -0.2420372), wk = 0.0027435 k( 294) = ( 0.4444444 -0.0375955 -0.1506775), wk = 0.0027435 k( 295) = ( 0.4444444 -0.0375955 -0.0291823), wk = 0.0027435 k( 296) = ( 0.4444444 -0.0375955 0.0923130), wk = 0.0027435 k( 297) = ( 0.4444444 -0.0375955 0.2138082), wk = 0.0027435 k( 298) = ( 0.4444444 -0.0375955 0.3353034), wk = 0.0027435 k( 299) = ( 0.4444444 -0.0375955 -0.6366584), wk = 0.0027435 k( 300) = ( 0.4444444 -0.0375955 -0.5151632), wk = 0.0027435 k( 301) = ( 0.4444444 -0.0375955 -0.3936680), wk = 0.0027435 k( 302) = ( 0.4444444 -0.0375955 -0.2721727), wk = 0.0027435 k( 303) = ( 0.4444444 0.0801031 -0.1808130), wk = 0.0027435 k( 304) = ( 0.4444444 0.0801031 -0.0593178), wk = 0.0027435 k( 305) = ( 0.4444444 0.0801031 0.0621775), wk = 0.0027435 k( 306) = ( 0.4444444 0.0801031 0.1836727), wk = 0.0027435 k( 307) = ( 0.4444444 0.0801031 0.3051679), wk = 0.0027435 k( 308) = ( 0.4444444 0.0801031 -0.6667939), wk = 0.0027435 k( 309) = ( 0.4444444 0.0801031 -0.5452987), wk = 0.0027435 k( 310) = ( 0.4444444 0.0801031 -0.4238035), wk = 0.0027435 k( 311) = ( 0.4444444 0.0801031 -0.3023082), wk = 0.0027435 k( 312) = ( 0.4444444 0.1978016 -0.2109485), wk = 0.0027435 k( 313) = ( 0.4444444 0.1978016 -0.0894533), wk = 0.0027435 k( 314) = ( 0.4444444 0.1978016 0.0320420), wk = 0.0027435 k( 315) = ( 0.4444444 0.1978016 0.1535372), wk = 0.0027435 k( 316) = ( 0.4444444 0.1978016 0.2750324), wk = 0.0027435 k( 317) = ( 0.4444444 0.1978016 -0.6969294), wk = 0.0027435 k( 318) = ( 0.4444444 0.1978016 -0.5754342), wk = 0.0027435 k( 319) = ( 0.4444444 0.1978016 -0.4539390), wk = 0.0027435 k( 320) = ( 0.4444444 0.1978016 -0.3324437), wk = 0.0027435 k( 321) = ( 0.4444444 0.3155001 -0.2410840), wk = 0.0027435 k( 322) = ( 0.4444444 0.3155001 -0.1195888), wk = 0.0027435 k( 323) = ( 0.4444444 0.3155001 0.0019065), wk = 0.0027435 k( 324) = ( 0.4444444 0.3155001 0.1234017), wk = 0.0027435 k( 325) = ( 0.4444444 0.3155001 0.2448969), wk = 0.0027435 k( 326) = ( 0.4444444 0.3155001 -0.7270649), wk = 0.0027435 k( 327) = ( 0.4444444 0.3155001 -0.6055697), wk = 0.0027435 k( 328) = ( 0.4444444 0.3155001 -0.4840745), wk = 0.0027435 k( 329) = ( 0.4444444 0.3155001 -0.3625792), wk = 0.0027435 k( 330) = ( 0.4444444 -0.6260881 0.0000000), wk = 0.0027435 k( 331) = ( 0.4444444 -0.6260881 0.1214952), wk = 0.0027435 k( 332) = ( 0.4444444 -0.6260881 0.2429905), wk = 0.0027435 k( 333) = ( 0.4444444 -0.6260881 0.3644857), wk = 0.0027435 k( 334) = ( 0.4444444 -0.6260881 0.4859809), wk = 0.0027435 k( 335) = ( 0.4444444 -0.6260881 -0.4859809), wk = 0.0027435 k( 336) = ( 0.4444444 -0.6260881 -0.3644857), wk = 0.0027435 k( 337) = ( 0.4444444 -0.6260881 -0.2429905), wk = 0.0027435 k( 338) = ( 0.4444444 -0.6260881 -0.1214952), wk = 0.0027435 k( 339) = ( 0.4444444 -0.5083896 -0.0301355), wk = 0.0027435 k( 340) = ( 0.4444444 -0.5083896 0.0913597), wk = 0.0027435 k( 341) = ( 0.4444444 -0.5083896 0.2128550), wk = 0.0027435 k( 342) = ( 0.4444444 -0.5083896 0.3343502), wk = 0.0027435 k( 343) = ( 0.4444444 -0.5083896 0.4558454), wk = 0.0027435 k( 344) = ( 0.4444444 -0.5083896 -0.5161164), wk = 0.0027435 k( 345) = ( 0.4444444 -0.5083896 -0.3946212), wk = 0.0027435 k( 346) = ( 0.4444444 -0.5083896 -0.2731260), wk = 0.0027435 k( 347) = ( 0.4444444 -0.5083896 -0.1516307), wk = 0.0027435 k( 348) = ( 0.4444444 -0.3906910 -0.0602710), wk = 0.0027435 k( 349) = ( 0.4444444 -0.3906910 0.0612242), wk = 0.0027435 k( 350) = ( 0.4444444 -0.3906910 0.1827195), wk = 0.0027435 k( 351) = ( 0.4444444 -0.3906910 0.3042147), wk = 0.0027435 k( 352) = ( 0.4444444 -0.3906910 0.4257099), wk = 0.0027435 k( 353) = ( 0.4444444 -0.3906910 -0.5462519), wk = 0.0027435 k( 354) = ( 0.4444444 -0.3906910 -0.4247567), wk = 0.0027435 k( 355) = ( 0.4444444 -0.3906910 -0.3032615), wk = 0.0027435 k( 356) = ( 0.4444444 -0.3906910 -0.1817662), wk = 0.0027435 k( 357) = ( 0.4444444 -0.2729925 -0.0904065), wk = 0.0027435 k( 358) = ( 0.4444444 -0.2729925 0.0310887), wk = 0.0027435 k( 359) = ( 0.4444444 -0.2729925 0.1525840), wk = 0.0027435 k( 360) = ( 0.4444444 -0.2729925 0.2740792), wk = 0.0027435 k( 361) = ( 0.4444444 -0.2729925 0.3955744), wk = 0.0027435 k( 362) = ( 0.4444444 -0.2729925 -0.5763874), wk = 0.0027435 k( 363) = ( 0.4444444 -0.2729925 -0.4548922), wk = 0.0027435 k( 364) = ( 0.4444444 -0.2729925 -0.3333970), wk = 0.0027435 k( 365) = ( 0.4444444 -0.2729925 -0.2119017), wk = 0.0027435 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0027435 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0027435 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027435 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0027435 k( 6) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0027435 k( 7) = ( 0.0000000 0.1111111 0.1111111), wk = 0.0027435 k( 8) = ( 0.0000000 0.1111111 0.2222222), wk = 0.0027435 k( 9) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0027435 k( 10) = ( 0.0000000 0.1111111 0.4444444), wk = 0.0027435 k( 11) = ( 0.0000000 0.1111111 -0.4444444), wk = 0.0027435 k( 12) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0027435 k( 13) = ( 0.0000000 0.1111111 -0.2222222), wk = 0.0027435 k( 14) = ( 0.0000000 0.1111111 -0.1111111), wk = 0.0027435 k( 15) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0027435 k( 16) = ( 0.0000000 0.2222222 0.1111111), wk = 0.0027435 k( 17) = ( 0.0000000 0.2222222 0.2222222), wk = 0.0027435 k( 18) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0027435 k( 19) = ( 0.0000000 0.2222222 0.4444444), wk = 0.0027435 k( 20) = ( 0.0000000 0.2222222 -0.4444444), wk = 0.0027435 k( 21) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0027435 k( 22) = ( 0.0000000 0.2222222 -0.2222222), wk = 0.0027435 k( 23) = ( 0.0000000 0.2222222 -0.1111111), wk = 0.0027435 k( 24) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0027435 k( 25) = ( 0.0000000 0.3333333 0.1111111), wk = 0.0027435 k( 26) = ( 0.0000000 0.3333333 0.2222222), wk = 0.0027435 k( 27) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0027435 k( 28) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0027435 k( 29) = ( 0.0000000 0.3333333 -0.4444444), wk = 0.0027435 k( 30) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0027435 k( 31) = ( 0.0000000 0.3333333 -0.2222222), wk = 0.0027435 k( 32) = ( 0.0000000 0.3333333 -0.1111111), wk = 0.0027435 k( 33) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0027435 k( 34) = ( 0.0000000 0.4444444 0.1111111), wk = 0.0027435 k( 35) = ( 0.0000000 0.4444444 0.2222222), wk = 0.0027435 k( 36) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0027435 k( 37) = ( 0.0000000 0.4444444 0.4444444), wk = 0.0027435 k( 38) = ( 0.0000000 0.4444444 -0.4444444), wk = 0.0027435 k( 39) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0027435 k( 40) = ( 0.0000000 0.4444444 -0.2222222), wk = 0.0027435 k( 41) = ( 0.0000000 0.4444444 -0.1111111), wk = 0.0027435 k( 42) = ( 0.1111111 -0.0000000 0.0000000), wk = 0.0027435 k( 43) = ( 0.1111111 -0.0000000 0.1111111), wk = 0.0027435 k( 44) = ( 0.1111111 -0.0000000 0.2222222), wk = 0.0027435 k( 45) = ( 0.1111111 -0.0000000 0.3333333), wk = 0.0027435 k( 46) = ( 0.1111111 -0.0000000 0.4444444), wk = 0.0027435 k( 47) = ( 0.1111111 -0.0000000 -0.4444444), wk = 0.0027435 k( 48) = ( 0.1111111 -0.0000000 -0.3333333), wk = 0.0027435 k( 49) = ( 0.1111111 -0.0000000 -0.2222222), wk = 0.0027435 k( 50) = ( 0.1111111 -0.0000000 -0.1111111), wk = 0.0027435 k( 51) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0027435 k( 52) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0027435 k( 53) = ( 0.1111111 0.1111111 0.2222222), wk = 0.0027435 k( 54) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0027435 k( 55) = ( 0.1111111 0.1111111 0.4444444), wk = 0.0027435 k( 56) = ( 0.1111111 0.1111111 -0.4444444), wk = 0.0027435 k( 57) = ( 0.1111111 0.1111111 -0.3333333), wk = 0.0027435 k( 58) = ( 0.1111111 0.1111111 -0.2222222), wk = 0.0027435 k( 59) = ( 0.1111111 0.1111111 -0.1111111), wk = 0.0027435 k( 60) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0027435 k( 61) = ( 0.1111111 0.2222222 0.1111111), wk = 0.0027435 k( 62) = ( 0.1111111 0.2222222 0.2222222), wk = 0.0027435 k( 63) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0027435 k( 64) = ( 0.1111111 0.2222222 0.4444444), wk = 0.0027435 k( 65) = ( 0.1111111 0.2222222 -0.4444444), wk = 0.0027435 k( 66) = ( 0.1111111 0.2222222 -0.3333333), wk = 0.0027435 k( 67) = ( 0.1111111 0.2222222 -0.2222222), wk = 0.0027435 k( 68) = ( 0.1111111 0.2222222 -0.1111111), wk = 0.0027435 k( 69) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0027435 k( 70) = ( 0.1111111 0.3333333 0.1111111), wk = 0.0027435 k( 71) = ( 0.1111111 0.3333333 0.2222222), wk = 0.0027435 k( 72) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0027435 k( 73) = ( 0.1111111 0.3333333 0.4444444), wk = 0.0027435 k( 74) = ( 0.1111111 0.3333333 -0.4444444), wk = 0.0027435 k( 75) = ( 0.1111111 0.3333333 -0.3333333), wk = 0.0027435 k( 76) = ( 0.1111111 0.3333333 -0.2222222), wk = 0.0027435 k( 77) = ( 0.1111111 0.3333333 -0.1111111), wk = 0.0027435 k( 78) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0027435 k( 79) = ( 0.1111111 0.4444444 0.1111111), wk = 0.0027435 k( 80) = ( 0.1111111 0.4444444 0.2222222), wk = 0.0027435 k( 81) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0027435 k( 82) = ( 0.1111111 0.4444444 0.4444444), wk = 0.0027435 k( 83) = ( 0.1111111 0.4444444 -0.4444444), wk = 0.0027435 k( 84) = ( 0.1111111 0.4444444 -0.3333333), wk = 0.0027435 k( 85) = ( 0.1111111 0.4444444 -0.2222222), wk = 0.0027435 k( 86) = ( 0.1111111 0.4444444 -0.1111111), wk = 0.0027435 k( 87) = ( 0.1111111 -0.4444444 -0.0000000), wk = 0.0027435 k( 88) = ( 0.1111111 -0.4444444 0.1111111), wk = 0.0027435 k( 89) = ( 0.1111111 -0.4444444 0.2222222), wk = 0.0027435 k( 90) = ( 0.1111111 -0.4444444 0.3333333), wk = 0.0027435 k( 91) = ( 0.1111111 -0.4444444 0.4444444), wk = 0.0027435 k( 92) = ( 0.1111111 -0.4444444 -0.4444444), wk = 0.0027435 k( 93) = ( 0.1111111 -0.4444444 -0.3333333), wk = 0.0027435 k( 94) = ( 0.1111111 -0.4444444 -0.2222222), wk = 0.0027435 k( 95) = ( 0.1111111 -0.4444444 -0.1111111), wk = 0.0027435 k( 96) = ( 0.1111111 -0.3333333 -0.0000000), wk = 0.0027435 k( 97) = ( 0.1111111 -0.3333333 0.1111111), wk = 0.0027435 k( 98) = ( 0.1111111 -0.3333333 0.2222222), wk = 0.0027435 k( 99) = ( 0.1111111 -0.3333333 0.3333333), wk = 0.0027435 k( 100) = ( 0.1111111 -0.3333333 0.4444444), wk = 0.0027435 k( 101) = ( 0.1111111 -0.3333333 -0.4444444), wk = 0.0027435 k( 102) = ( 0.1111111 -0.3333333 -0.3333333), wk = 0.0027435 k( 103) = ( 0.1111111 -0.3333333 -0.2222222), wk = 0.0027435 k( 104) = ( 0.1111111 -0.3333333 -0.1111111), wk = 0.0027435 k( 105) = ( 0.1111111 -0.2222222 -0.0000000), wk = 0.0027435 k( 106) = ( 0.1111111 -0.2222222 0.1111111), wk = 0.0027435 k( 107) = ( 0.1111111 -0.2222222 0.2222222), wk = 0.0027435 k( 108) = ( 0.1111111 -0.2222222 0.3333333), wk = 0.0027435 k( 109) = ( 0.1111111 -0.2222222 0.4444444), wk = 0.0027435 k( 110) = ( 0.1111111 -0.2222222 -0.4444444), wk = 0.0027435 k( 111) = ( 0.1111111 -0.2222222 -0.3333333), wk = 0.0027435 k( 112) = ( 0.1111111 -0.2222222 -0.2222222), wk = 0.0027435 k( 113) = ( 0.1111111 -0.2222222 -0.1111111), wk = 0.0027435 k( 114) = ( 0.1111111 -0.1111111 0.0000000), wk = 0.0027435 k( 115) = ( 0.1111111 -0.1111111 0.1111111), wk = 0.0027435 k( 116) = ( 0.1111111 -0.1111111 0.2222222), wk = 0.0027435 k( 117) = ( 0.1111111 -0.1111111 0.3333333), wk = 0.0027435 k( 118) = ( 0.1111111 -0.1111111 0.4444444), wk = 0.0027435 k( 119) = ( 0.1111111 -0.1111111 -0.4444444), wk = 0.0027435 k( 120) = ( 0.1111111 -0.1111111 -0.3333333), wk = 0.0027435 k( 121) = ( 0.1111111 -0.1111111 -0.2222222), wk = 0.0027435 k( 122) = ( 0.1111111 -0.1111111 -0.1111111), wk = 0.0027435 k( 123) = ( 0.2222222 -0.0000000 0.0000000), wk = 0.0027435 k( 124) = ( 0.2222222 -0.0000000 0.1111111), wk = 0.0027435 k( 125) = ( 0.2222222 -0.0000000 0.2222222), wk = 0.0027435 k( 126) = ( 0.2222222 -0.0000000 0.3333333), wk = 0.0027435 k( 127) = ( 0.2222222 -0.0000000 0.4444444), wk = 0.0027435 k( 128) = ( 0.2222222 -0.0000000 -0.4444444), wk = 0.0027435 k( 129) = ( 0.2222222 -0.0000000 -0.3333333), wk = 0.0027435 k( 130) = ( 0.2222222 -0.0000000 -0.2222222), wk = 0.0027435 k( 131) = ( 0.2222222 -0.0000000 -0.1111111), wk = 0.0027435 k( 132) = ( 0.2222222 0.1111111 0.0000000), wk = 0.0027435 k( 133) = ( 0.2222222 0.1111111 0.1111111), wk = 0.0027435 k( 134) = ( 0.2222222 0.1111111 0.2222222), wk = 0.0027435 k( 135) = ( 0.2222222 0.1111111 0.3333333), wk = 0.0027435 k( 136) = ( 0.2222222 0.1111111 0.4444444), wk = 0.0027435 k( 137) = ( 0.2222222 0.1111111 -0.4444444), wk = 0.0027435 k( 138) = ( 0.2222222 0.1111111 -0.3333333), wk = 0.0027435 k( 139) = ( 0.2222222 0.1111111 -0.2222222), wk = 0.0027435 k( 140) = ( 0.2222222 0.1111111 -0.1111111), wk = 0.0027435 k( 141) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0027435 k( 142) = ( 0.2222222 0.2222222 0.1111111), wk = 0.0027435 k( 143) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0027435 k( 144) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0027435 k( 145) = ( 0.2222222 0.2222222 0.4444444), wk = 0.0027435 k( 146) = ( 0.2222222 0.2222222 -0.4444444), wk = 0.0027435 k( 147) = ( 0.2222222 0.2222222 -0.3333333), wk = 0.0027435 k( 148) = ( 0.2222222 0.2222222 -0.2222222), wk = 0.0027435 k( 149) = ( 0.2222222 0.2222222 -0.1111111), wk = 0.0027435 k( 150) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0027435 k( 151) = ( 0.2222222 0.3333333 0.1111111), wk = 0.0027435 k( 152) = ( 0.2222222 0.3333333 0.2222222), wk = 0.0027435 k( 153) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0027435 k( 154) = ( 0.2222222 0.3333333 0.4444444), wk = 0.0027435 k( 155) = ( 0.2222222 0.3333333 -0.4444444), wk = 0.0027435 k( 156) = ( 0.2222222 0.3333333 -0.3333333), wk = 0.0027435 k( 157) = ( 0.2222222 0.3333333 -0.2222222), wk = 0.0027435 k( 158) = ( 0.2222222 0.3333333 -0.1111111), wk = 0.0027435 k( 159) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0027435 k( 160) = ( 0.2222222 0.4444444 0.1111111), wk = 0.0027435 k( 161) = ( 0.2222222 0.4444444 0.2222222), wk = 0.0027435 k( 162) = ( 0.2222222 0.4444444 0.3333333), wk = 0.0027435 k( 163) = ( 0.2222222 0.4444444 0.4444444), wk = 0.0027435 k( 164) = ( 0.2222222 0.4444444 -0.4444444), wk = 0.0027435 k( 165) = ( 0.2222222 0.4444444 -0.3333333), wk = 0.0027435 k( 166) = ( 0.2222222 0.4444444 -0.2222222), wk = 0.0027435 k( 167) = ( 0.2222222 0.4444444 -0.1111111), wk = 0.0027435 k( 168) = ( 0.2222222 -0.4444444 -0.0000000), wk = 0.0027435 k( 169) = ( 0.2222222 -0.4444444 0.1111111), wk = 0.0027435 k( 170) = ( 0.2222222 -0.4444444 0.2222222), wk = 0.0027435 k( 171) = ( 0.2222222 -0.4444444 0.3333333), wk = 0.0027435 k( 172) = ( 0.2222222 -0.4444444 0.4444444), wk = 0.0027435 k( 173) = ( 0.2222222 -0.4444444 -0.4444444), wk = 0.0027435 k( 174) = ( 0.2222222 -0.4444444 -0.3333333), wk = 0.0027435 k( 175) = ( 0.2222222 -0.4444444 -0.2222222), wk = 0.0027435 k( 176) = ( 0.2222222 -0.4444444 -0.1111111), wk = 0.0027435 k( 177) = ( 0.2222222 -0.3333333 -0.0000000), wk = 0.0027435 k( 178) = ( 0.2222222 -0.3333333 0.1111111), wk = 0.0027435 k( 179) = ( 0.2222222 -0.3333333 0.2222222), wk = 0.0027435 k( 180) = ( 0.2222222 -0.3333333 0.3333333), wk = 0.0027435 k( 181) = ( 0.2222222 -0.3333333 0.4444444), wk = 0.0027435 k( 182) = ( 0.2222222 -0.3333333 -0.4444444), wk = 0.0027435 k( 183) = ( 0.2222222 -0.3333333 -0.3333333), wk = 0.0027435 k( 184) = ( 0.2222222 -0.3333333 -0.2222222), wk = 0.0027435 k( 185) = ( 0.2222222 -0.3333333 -0.1111111), wk = 0.0027435 k( 186) = ( 0.2222222 -0.2222222 0.0000000), wk = 0.0027435 k( 187) = ( 0.2222222 -0.2222222 0.1111111), wk = 0.0027435 k( 188) = ( 0.2222222 -0.2222222 0.2222222), wk = 0.0027435 k( 189) = ( 0.2222222 -0.2222222 0.3333333), wk = 0.0027435 k( 190) = ( 0.2222222 -0.2222222 0.4444444), wk = 0.0027435 k( 191) = ( 0.2222222 -0.2222222 -0.4444444), wk = 0.0027435 k( 192) = ( 0.2222222 -0.2222222 -0.3333333), wk = 0.0027435 k( 193) = ( 0.2222222 -0.2222222 -0.2222222), wk = 0.0027435 k( 194) = ( 0.2222222 -0.2222222 -0.1111111), wk = 0.0027435 k( 195) = ( 0.2222222 -0.1111111 0.0000000), wk = 0.0027435 k( 196) = ( 0.2222222 -0.1111111 0.1111111), wk = 0.0027435 k( 197) = ( 0.2222222 -0.1111111 0.2222222), wk = 0.0027435 k( 198) = ( 0.2222222 -0.1111111 0.3333333), wk = 0.0027435 k( 199) = ( 0.2222222 -0.1111111 0.4444444), wk = 0.0027435 k( 200) = ( 0.2222222 -0.1111111 -0.4444444), wk = 0.0027435 k( 201) = ( 0.2222222 -0.1111111 -0.3333333), wk = 0.0027435 k( 202) = ( 0.2222222 -0.1111111 -0.2222222), wk = 0.0027435 k( 203) = ( 0.2222222 -0.1111111 -0.1111111), wk = 0.0027435 k( 204) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0027435 k( 205) = ( 0.3333333 -0.0000000 0.1111111), wk = 0.0027435 k( 206) = ( 0.3333333 -0.0000000 0.2222222), wk = 0.0027435 k( 207) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0027435 k( 208) = ( 0.3333333 -0.0000000 0.4444444), wk = 0.0027435 k( 209) = ( 0.3333333 -0.0000000 -0.4444444), wk = 0.0027435 k( 210) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0027435 k( 211) = ( 0.3333333 -0.0000000 -0.2222222), wk = 0.0027435 k( 212) = ( 0.3333333 -0.0000000 -0.1111111), wk = 0.0027435 k( 213) = ( 0.3333333 0.1111111 0.0000000), wk = 0.0027435 k( 214) = ( 0.3333333 0.1111111 0.1111111), wk = 0.0027435 k( 215) = ( 0.3333333 0.1111111 0.2222222), wk = 0.0027435 k( 216) = ( 0.3333333 0.1111111 0.3333333), wk = 0.0027435 k( 217) = ( 0.3333333 0.1111111 0.4444444), wk = 0.0027435 k( 218) = ( 0.3333333 0.1111111 -0.4444444), wk = 0.0027435 k( 219) = ( 0.3333333 0.1111111 -0.3333333), wk = 0.0027435 k( 220) = ( 0.3333333 0.1111111 -0.2222222), wk = 0.0027435 k( 221) = ( 0.3333333 0.1111111 -0.1111111), wk = 0.0027435 k( 222) = ( 0.3333333 0.2222222 0.0000000), wk = 0.0027435 k( 223) = ( 0.3333333 0.2222222 0.1111111), wk = 0.0027435 k( 224) = ( 0.3333333 0.2222222 0.2222222), wk = 0.0027435 k( 225) = ( 0.3333333 0.2222222 0.3333333), wk = 0.0027435 k( 226) = ( 0.3333333 0.2222222 0.4444444), wk = 0.0027435 k( 227) = ( 0.3333333 0.2222222 -0.4444444), wk = 0.0027435 k( 228) = ( 0.3333333 0.2222222 -0.3333333), wk = 0.0027435 k( 229) = ( 0.3333333 0.2222222 -0.2222222), wk = 0.0027435 k( 230) = ( 0.3333333 0.2222222 -0.1111111), wk = 0.0027435 k( 231) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027435 k( 232) = ( 0.3333333 0.3333333 0.1111111), wk = 0.0027435 k( 233) = ( 0.3333333 0.3333333 0.2222222), wk = 0.0027435 k( 234) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027435 k( 235) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0027435 k( 236) = ( 0.3333333 0.3333333 -0.4444444), wk = 0.0027435 k( 237) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0027435 k( 238) = ( 0.3333333 0.3333333 -0.2222222), wk = 0.0027435 k( 239) = ( 0.3333333 0.3333333 -0.1111111), wk = 0.0027435 k( 240) = ( 0.3333333 0.4444444 0.0000000), wk = 0.0027435 k( 241) = ( 0.3333333 0.4444444 0.1111111), wk = 0.0027435 k( 242) = ( 0.3333333 0.4444444 0.2222222), wk = 0.0027435 k( 243) = ( 0.3333333 0.4444444 0.3333333), wk = 0.0027435 k( 244) = ( 0.3333333 0.4444444 0.4444444), wk = 0.0027435 k( 245) = ( 0.3333333 0.4444444 -0.4444444), wk = 0.0027435 k( 246) = ( 0.3333333 0.4444444 -0.3333333), wk = 0.0027435 k( 247) = ( 0.3333333 0.4444444 -0.2222222), wk = 0.0027435 k( 248) = ( 0.3333333 0.4444444 -0.1111111), wk = 0.0027435 k( 249) = ( 0.3333333 -0.4444444 0.0000000), wk = 0.0027435 k( 250) = ( 0.3333333 -0.4444444 0.1111111), wk = 0.0027435 k( 251) = ( 0.3333333 -0.4444444 0.2222222), wk = 0.0027435 k( 252) = ( 0.3333333 -0.4444444 0.3333333), wk = 0.0027435 k( 253) = ( 0.3333333 -0.4444444 0.4444444), wk = 0.0027435 k( 254) = ( 0.3333333 -0.4444444 -0.4444444), wk = 0.0027435 k( 255) = ( 0.3333333 -0.4444444 -0.3333333), wk = 0.0027435 k( 256) = ( 0.3333333 -0.4444444 -0.2222222), wk = 0.0027435 k( 257) = ( 0.3333333 -0.4444444 -0.1111111), wk = 0.0027435 k( 258) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0027435 k( 259) = ( 0.3333333 -0.3333333 0.1111111), wk = 0.0027435 k( 260) = ( 0.3333333 -0.3333333 0.2222222), wk = 0.0027435 k( 261) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0027435 k( 262) = ( 0.3333333 -0.3333333 0.4444444), wk = 0.0027435 k( 263) = ( 0.3333333 -0.3333333 -0.4444444), wk = 0.0027435 k( 264) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0027435 k( 265) = ( 0.3333333 -0.3333333 -0.2222222), wk = 0.0027435 k( 266) = ( 0.3333333 -0.3333333 -0.1111111), wk = 0.0027435 k( 267) = ( 0.3333333 -0.2222222 0.0000000), wk = 0.0027435 k( 268) = ( 0.3333333 -0.2222222 0.1111111), wk = 0.0027435 k( 269) = ( 0.3333333 -0.2222222 0.2222222), wk = 0.0027435 k( 270) = ( 0.3333333 -0.2222222 0.3333333), wk = 0.0027435 k( 271) = ( 0.3333333 -0.2222222 0.4444444), wk = 0.0027435 k( 272) = ( 0.3333333 -0.2222222 -0.4444444), wk = 0.0027435 k( 273) = ( 0.3333333 -0.2222222 -0.3333333), wk = 0.0027435 k( 274) = ( 0.3333333 -0.2222222 -0.2222222), wk = 0.0027435 k( 275) = ( 0.3333333 -0.2222222 -0.1111111), wk = 0.0027435 k( 276) = ( 0.3333333 -0.1111111 0.0000000), wk = 0.0027435 k( 277) = ( 0.3333333 -0.1111111 0.1111111), wk = 0.0027435 k( 278) = ( 0.3333333 -0.1111111 0.2222222), wk = 0.0027435 k( 279) = ( 0.3333333 -0.1111111 0.3333333), wk = 0.0027435 k( 280) = ( 0.3333333 -0.1111111 0.4444444), wk = 0.0027435 k( 281) = ( 0.3333333 -0.1111111 -0.4444444), wk = 0.0027435 k( 282) = ( 0.3333333 -0.1111111 -0.3333333), wk = 0.0027435 k( 283) = ( 0.3333333 -0.1111111 -0.2222222), wk = 0.0027435 k( 284) = ( 0.3333333 -0.1111111 -0.1111111), wk = 0.0027435 k( 285) = ( 0.4444444 -0.0000000 0.0000000), wk = 0.0027435 k( 286) = ( 0.4444444 -0.0000000 0.1111111), wk = 0.0027435 k( 287) = ( 0.4444444 -0.0000000 0.2222222), wk = 0.0027435 k( 288) = ( 0.4444444 -0.0000000 0.3333333), wk = 0.0027435 k( 289) = ( 0.4444444 -0.0000000 0.4444444), wk = 0.0027435 k( 290) = ( 0.4444444 -0.0000000 -0.4444444), wk = 0.0027435 k( 291) = ( 0.4444444 -0.0000000 -0.3333333), wk = 0.0027435 k( 292) = ( 0.4444444 -0.0000000 -0.2222222), wk = 0.0027435 k( 293) = ( 0.4444444 -0.0000000 -0.1111111), wk = 0.0027435 k( 294) = ( 0.4444444 0.1111111 0.0000000), wk = 0.0027435 k( 295) = ( 0.4444444 0.1111111 0.1111111), wk = 0.0027435 k( 296) = ( 0.4444444 0.1111111 0.2222222), wk = 0.0027435 k( 297) = ( 0.4444444 0.1111111 0.3333333), wk = 0.0027435 k( 298) = ( 0.4444444 0.1111111 0.4444444), wk = 0.0027435 k( 299) = ( 0.4444444 0.1111111 -0.4444444), wk = 0.0027435 k( 300) = ( 0.4444444 0.1111111 -0.3333333), wk = 0.0027435 k( 301) = ( 0.4444444 0.1111111 -0.2222222), wk = 0.0027435 k( 302) = ( 0.4444444 0.1111111 -0.1111111), wk = 0.0027435 k( 303) = ( 0.4444444 0.2222222 0.0000000), wk = 0.0027435 k( 304) = ( 0.4444444 0.2222222 0.1111111), wk = 0.0027435 k( 305) = ( 0.4444444 0.2222222 0.2222222), wk = 0.0027435 k( 306) = ( 0.4444444 0.2222222 0.3333333), wk = 0.0027435 k( 307) = ( 0.4444444 0.2222222 0.4444444), wk = 0.0027435 k( 308) = ( 0.4444444 0.2222222 -0.4444444), wk = 0.0027435 k( 309) = ( 0.4444444 0.2222222 -0.3333333), wk = 0.0027435 k( 310) = ( 0.4444444 0.2222222 -0.2222222), wk = 0.0027435 k( 311) = ( 0.4444444 0.2222222 -0.1111111), wk = 0.0027435 k( 312) = ( 0.4444444 0.3333333 0.0000000), wk = 0.0027435 k( 313) = ( 0.4444444 0.3333333 0.1111111), wk = 0.0027435 k( 314) = ( 0.4444444 0.3333333 0.2222222), wk = 0.0027435 k( 315) = ( 0.4444444 0.3333333 0.3333333), wk = 0.0027435 k( 316) = ( 0.4444444 0.3333333 0.4444444), wk = 0.0027435 k( 317) = ( 0.4444444 0.3333333 -0.4444444), wk = 0.0027435 k( 318) = ( 0.4444444 0.3333333 -0.3333333), wk = 0.0027435 k( 319) = ( 0.4444444 0.3333333 -0.2222222), wk = 0.0027435 k( 320) = ( 0.4444444 0.3333333 -0.1111111), wk = 0.0027435 k( 321) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0027435 k( 322) = ( 0.4444444 0.4444444 0.1111111), wk = 0.0027435 k( 323) = ( 0.4444444 0.4444444 0.2222222), wk = 0.0027435 k( 324) = ( 0.4444444 0.4444444 0.3333333), wk = 0.0027435 k( 325) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0027435 k( 326) = ( 0.4444444 0.4444444 -0.4444444), wk = 0.0027435 k( 327) = ( 0.4444444 0.4444444 -0.3333333), wk = 0.0027435 k( 328) = ( 0.4444444 0.4444444 -0.2222222), wk = 0.0027435 k( 329) = ( 0.4444444 0.4444444 -0.1111111), wk = 0.0027435 k( 330) = ( 0.4444444 -0.4444444 0.0000000), wk = 0.0027435 k( 331) = ( 0.4444444 -0.4444444 0.1111111), wk = 0.0027435 k( 332) = ( 0.4444444 -0.4444444 0.2222222), wk = 0.0027435 k( 333) = ( 0.4444444 -0.4444444 0.3333333), wk = 0.0027435 k( 334) = ( 0.4444444 -0.4444444 0.4444444), wk = 0.0027435 k( 335) = ( 0.4444444 -0.4444444 -0.4444444), wk = 0.0027435 k( 336) = ( 0.4444444 -0.4444444 -0.3333333), wk = 0.0027435 k( 337) = ( 0.4444444 -0.4444444 -0.2222222), wk = 0.0027435 k( 338) = ( 0.4444444 -0.4444444 -0.1111111), wk = 0.0027435 k( 339) = ( 0.4444444 -0.3333333 0.0000000), wk = 0.0027435 k( 340) = ( 0.4444444 -0.3333333 0.1111111), wk = 0.0027435 k( 341) = ( 0.4444444 -0.3333333 0.2222222), wk = 0.0027435 k( 342) = ( 0.4444444 -0.3333333 0.3333333), wk = 0.0027435 k( 343) = ( 0.4444444 -0.3333333 0.4444444), wk = 0.0027435 k( 344) = ( 0.4444444 -0.3333333 -0.4444444), wk = 0.0027435 k( 345) = ( 0.4444444 -0.3333333 -0.3333333), wk = 0.0027435 k( 346) = ( 0.4444444 -0.3333333 -0.2222222), wk = 0.0027435 k( 347) = ( 0.4444444 -0.3333333 -0.1111111), wk = 0.0027435 k( 348) = ( 0.4444444 -0.2222222 0.0000000), wk = 0.0027435 k( 349) = ( 0.4444444 -0.2222222 0.1111111), wk = 0.0027435 k( 350) = ( 0.4444444 -0.2222222 0.2222222), wk = 0.0027435 k( 351) = ( 0.4444444 -0.2222222 0.3333333), wk = 0.0027435 k( 352) = ( 0.4444444 -0.2222222 0.4444444), wk = 0.0027435 k( 353) = ( 0.4444444 -0.2222222 -0.4444444), wk = 0.0027435 k( 354) = ( 0.4444444 -0.2222222 -0.3333333), wk = 0.0027435 k( 355) = ( 0.4444444 -0.2222222 -0.2222222), wk = 0.0027435 k( 356) = ( 0.4444444 -0.2222222 -0.1111111), wk = 0.0027435 k( 357) = ( 0.4444444 -0.1111111 0.0000000), wk = 0.0027435 k( 358) = ( 0.4444444 -0.1111111 0.1111111), wk = 0.0027435 k( 359) = ( 0.4444444 -0.1111111 0.2222222), wk = 0.0027435 k( 360) = ( 0.4444444 -0.1111111 0.3333333), wk = 0.0027435 k( 361) = ( 0.4444444 -0.1111111 0.4444444), wk = 0.0027435 k( 362) = ( 0.4444444 -0.1111111 -0.4444444), wk = 0.0027435 k( 363) = ( 0.4444444 -0.1111111 -0.3333333), wk = 0.0027435 k( 364) = ( 0.4444444 -0.1111111 -0.2222222), wk = 0.0027435 k( 365) = ( 0.4444444 -0.1111111 -0.1111111), wk = 0.0027435 Dense grid: 22401 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 5963 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 52, 20) NL pseudopotentials 0.01 Mb ( 26, 34) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 623) G-vector shells 0.00 Mb ( 501) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.06 Mb ( 52, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.02 Mb ( 34, 2, 20) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 11.99992, renormalised to 12.00000 Starting wfc are 18 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 2.7 secs per-process dynamical memory: 16.9 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.04E-05, avg # of iterations = 4.5 total cpu time spent up to now is 21.1 secs total energy = -99.65964915 Ry Harris-Foulkes estimate = -99.66561956 Ry estimated scf accuracy < 0.01081202 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-05, avg # of iterations = 2.1 total cpu time spent up to now is 26.8 secs total energy = -99.66224921 Ry Harris-Foulkes estimate = -99.66326480 Ry estimated scf accuracy < 0.00160445 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-05, avg # of iterations = 2.3 total cpu time spent up to now is 32.7 secs total energy = -99.66275050 Ry Harris-Foulkes estimate = -99.66274880 Ry estimated scf accuracy < 0.00007221 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-07, avg # of iterations = 3.6 total cpu time spent up to now is 40.7 secs total energy = -99.66277826 Ry Harris-Foulkes estimate = -99.66278241 Ry estimated scf accuracy < 0.00000882 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-08, avg # of iterations = 1.3 total cpu time spent up to now is 45.2 secs total energy = -99.66277865 Ry Harris-Foulkes estimate = -99.66277914 Ry estimated scf accuracy < 0.00000080 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-09, avg # of iterations = 3.7 total cpu time spent up to now is 53.4 secs total energy = -99.66277932 Ry Harris-Foulkes estimate = -99.66277942 Ry estimated scf accuracy < 0.00000022 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-09, avg # of iterations = 1.0 total cpu time spent up to now is 57.7 secs total energy = -99.66277932 Ry Harris-Foulkes estimate = -99.66277934 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-10, avg # of iterations = 3.0 total cpu time spent up to now is 64.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 735 PWs) bands (ev): 2.7371 2.7371 3.7493 3.7493 3.7778 3.7778 5.7730 5.7730 5.8664 5.8664 6.5003 6.5003 23.1345 23.1345 24.5840 24.5840 25.2622 25.2622 29.2642 29.2642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1215 ( 731 PWs) bands (ev): 2.9972 2.9972 3.7706 3.7706 3.8454 3.8454 5.7901 5.7901 5.8551 5.8551 6.4829 6.4829 21.7537 21.7537 24.1396 24.1396 25.0753 25.0753 29.8119 29.8119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2430 ( 740 PWs) bands (ev): 3.3920 3.3920 3.7886 3.7886 4.3843 4.3843 5.7943 5.7943 5.9422 5.9422 6.4727 6.4727 18.2534 18.2534 24.2273 24.2273 25.3059 25.3059 29.9062 29.9062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3645 ( 739 PWs) bands (ev): 3.4480 3.4480 3.7847 3.7847 5.3241 5.3241 5.8298 5.8298 6.4764 6.4764 6.6432 6.6432 14.6709 14.6709 24.1148 24.1148 25.2591 25.2591 29.6698 29.6699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4860 ( 744 PWs) bands (ev): 3.4193 3.4193 3.7694 3.7694 5.5097 5.5097 5.9356 5.9356 6.5853 6.5853 8.6261 8.6261 11.4070 11.4070 23.8532 23.8532 25.0453 25.0453 29.2858 29.2858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1177-0.0301 ( 731 PWs) bands (ev): 2.9972 2.9972 3.7706 3.7706 3.8454 3.8454 5.7901 5.7901 5.8551 5.8551 6.4829 6.4829 21.7537 21.7537 24.1396 24.1396 25.0753 25.0753 29.8119 29.8121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1177 0.0914 ( 734 PWs) bands (ev): 3.1566 3.1566 3.7994 3.7994 3.8851 3.8851 5.7495 5.7495 5.8609 5.8609 6.4400 6.4400 22.2845 22.2845 23.7166 23.7166 24.4411 24.4411 29.8070 29.8070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1177 0.2129 ( 737 PWs) bands (ev): 3.5128 3.5128 3.8554 3.8554 4.2764 4.2764 5.7589 5.7589 5.9200 5.9200 6.4247 6.4247 19.3975 19.3975 23.7231 23.7231 25.1720 25.1720 27.6902 27.6902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1177 0.3344 ( 744 PWs) bands (ev): 3.5566 3.5566 3.8641 3.8641 5.0882 5.0882 5.8238 5.8238 6.2718 6.2718 6.7279 6.7279 15.7505 15.7505 23.6319 23.6319 25.2413 25.2413 27.6645 27.6645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1177 0.4558 ( 745 PWs) bands (ev): 3.5230 3.5230 3.8381 3.8381 5.3922 5.3922 5.9072 5.9072 6.4475 6.4475 8.4539 8.4539 12.3665 12.3665 23.0034 23.0034 24.3855 24.3855 28.5891 28.5891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1177-0.5161 ( 745 PWs) bands (ev): 3.5192 3.5192 3.8219 3.8219 5.4642 5.4642 5.9251 5.9251 6.4963 6.4963 9.4211 9.4211 11.0670 11.0670 22.0466 22.0466 24.6596 24.6596 28.4592 28.4592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1177-0.3946 ( 744 PWs) bands (ev): 3.5570 3.5570 3.8280 3.8280 5.3954 5.3954 5.8217 5.8217 6.4067 6.4067 7.2670 7.2670 14.1384 14.1384 21.4763 21.4763 25.4292 25.4292 28.9791 28.9791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1177-0.2731 ( 740 PWs) bands (ev): 3.5720 3.5720 3.8310 3.8310 4.6345 4.6345 5.7685 5.7685 6.0542 6.0542 6.5848 6.5848 17.5493 17.5493 21.3704 21.3704 25.9104 25.9104 28.8346 28.8346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1177-0.1516 ( 733 PWs) bands (ev): 3.3304 3.3304 3.8032 3.8032 3.9261 3.9261 5.8018 5.8018 5.8870 5.8870 6.5115 6.5115 20.6290 20.6290 22.1308 22.1308 25.3172 25.3172 29.3042 29.3042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2354-0.0603 ( 740 PWs) bands (ev): 3.3920 3.3920 3.7886 3.7886 4.3843 4.3843 5.7943 5.7943 5.9422 5.9422 6.4727 6.4727 18.2534 18.2534 24.2273 24.2273 25.3059 25.3059 29.9062 29.9062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2354 0.0612 ( 737 PWs) bands (ev): 3.5128 3.5128 3.8554 3.8554 4.2764 4.2764 5.7589 5.7589 5.9200 5.9200 6.4247 6.4247 19.3975 19.3975 23.7231 23.7231 25.1720 25.1720 27.6902 27.6902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2354 0.1827 ( 737 PWs) bands (ev): 3.6231 3.6231 3.9979 3.9979 4.6363 4.6363 5.7510 5.7510 5.9984 5.9984 6.4203 6.4203 20.1768 20.1768 21.8625 21.8625 23.8613 23.8613 25.5262 25.5262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2354 0.3042 ( 736 PWs) bands (ev): 3.6041 3.6041 3.9877 3.9877 5.2215 5.2215 5.8448 5.8448 6.3373 6.3373 6.8458 6.8458 17.1467 17.1467 21.7811 21.7811 23.7117 23.7117 24.6608 24.6608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2354 0.4257 ( 743 PWs) bands (ev): 3.5746 3.5746 3.9760 3.9760 5.3698 5.3698 5.9158 5.9158 6.4305 6.4305 8.6355 8.6355 13.7646 13.7646 20.4444 20.4444 23.5133 23.5133 26.8210 26.8210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2354-0.5463 ( 747 PWs) bands (ev): 3.5905 3.5905 3.9858 3.9858 5.4352 5.4352 5.9020 5.9020 6.4365 6.4365 10.3077 10.3077 11.6292 11.6292 19.0343 19.0343 24.1203 24.1203 27.6533 27.6533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2354-0.4248 ( 746 PWs) bands (ev): 3.6476 3.6476 4.0048 4.0048 5.4437 5.4437 5.7802 5.7802 6.3539 6.3539 8.3482 8.3482 14.2375 14.2375 18.0881 18.0881 25.4032 25.4032 27.6360 27.6360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2354-0.3033 ( 737 PWs) bands (ev): 3.6827 3.6827 3.9654 3.9654 5.1129 5.1129 5.7248 5.7248 6.2102 6.2102 7.0299 7.0299 16.9920 16.9920 18.2253 18.2253 26.7503 26.7503 27.8562 27.8562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2354-0.1818 ( 740 PWs) bands (ev): 3.5720 3.5720 3.8310 3.8310 4.6345 4.6345 5.7685 5.7685 6.0542 6.0542 6.5848 6.5848 17.5493 17.5493 21.3704 21.3704 25.9104 25.9104 28.8346 28.8346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3531-0.0904 ( 739 PWs) bands (ev): 3.4480 3.4480 3.7847 3.7847 5.3241 5.3241 5.8298 5.8298 6.4764 6.4764 6.6432 6.6432 14.6709 14.6709 24.1148 24.1148 25.2591 25.2591 29.6698 29.6698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3531 0.0311 ( 744 PWs) bands (ev): 3.5566 3.5566 3.8641 3.8641 5.0882 5.0882 5.8238 5.8238 6.2718 6.2718 6.7279 6.7279 15.7505 15.7505 23.6319 23.6319 25.2413 25.2413 27.6645 27.6645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3531 0.1526 ( 736 PWs) bands (ev): 3.6041 3.6041 3.9877 3.9877 5.2215 5.2215 5.8448 5.8448 6.3373 6.3373 6.8458 6.8458 17.1467 17.1467 21.7811 21.7811 23.7117 23.7117 24.6608 24.6608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3531 0.2741 ( 737 PWs) bands (ev): 3.5659 3.5659 3.8741 3.8741 5.6660 5.6660 5.9249 5.9249 6.6288 6.6288 7.4120 7.4120 17.7528 17.7528 19.0907 19.0907 22.7291 22.7291 23.0723 23.0723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3531 0.3956 ( 740 PWs) bands (ev): 3.5287 3.5287 3.8216 3.8216 5.6976 5.6976 6.0454 6.0454 6.6861 6.6861 9.1500 9.1500 15.1050 15.1050 17.8787 17.8787 22.6216 22.6216 23.8213 23.8213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3531-0.5764 ( 745 PWs) bands (ev): 3.5456 3.5456 3.9010 3.9010 5.6690 5.6690 5.9903 5.9903 6.6111 6.6111 11.0879 11.0879 12.8311 12.8311 16.3872 16.3872 23.0811 23.0811 26.2828 26.2828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3531-0.4549 ( 741 PWs) bands (ev): 3.6075 3.6075 4.0314 4.0314 5.6219 5.6219 5.8042 5.8042 6.4577 6.4577 9.8399 9.8399 14.5096 14.5096 15.4008 15.4008 24.1897 24.1897 27.3983 27.3983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3531-0.3334 ( 746 PWs) bands (ev): 3.6476 3.6476 4.0048 4.0048 5.4437 5.4437 5.7802 5.7802 6.3539 6.3539 8.3482 8.3482 14.2375 14.2375 18.0881 18.0881 25.4032 25.4032 27.6360 27.6360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3531-0.2119 ( 744 PWs) bands (ev): 3.5570 3.5570 3.8280 3.8280 5.3954 5.3954 5.8217 5.8217 6.4067 6.4067 7.2670 7.2670 14.1384 14.1384 21.4763 21.4763 25.4292 25.4292 28.9791 28.9791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4708-0.1205 ( 744 PWs) bands (ev): 3.4193 3.4193 3.7694 3.7694 5.5097 5.5097 5.9356 5.9356 6.5853 6.5853 8.6261 8.6261 11.4070 11.4070 23.8532 23.8532 25.0453 25.0453 29.2858 29.2858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4708 0.0010 ( 745 PWs) bands (ev): 3.5230 3.5230 3.8381 3.8381 5.3922 5.3922 5.9072 5.9072 6.4475 6.4475 8.4539 8.4539 12.3665 12.3665 23.0034 23.0034 24.3855 24.3855 28.5891 28.5891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4708 0.1224 ( 743 PWs) bands (ev): 3.5746 3.5746 3.9760 3.9760 5.3698 5.3698 5.9158 5.9158 6.4305 6.4305 8.6355 8.6355 13.7646 13.7646 20.4444 20.4444 23.5133 23.5133 26.8210 26.8210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4708 0.2439 ( 740 PWs) bands (ev): 3.5287 3.5287 3.8216 3.8216 5.6976 5.6976 6.0454 6.0454 6.6861 6.6861 9.1500 9.1500 15.1050 15.1050 17.8787 17.8787 22.6216 22.6216 23.8213 23.8213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4708 0.3654 ( 745 PWs) bands (ev): 3.4780 3.4780 3.6750 3.6750 5.7853 5.7853 6.2106 6.2106 6.9883 6.9883 10.3985 10.3985 14.3761 14.3761 16.9028 16.9028 22.1517 22.1517 22.3313 22.3313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4708-0.6065 ( 742 PWs) bands (ev): 3.4857 3.4857 3.7134 3.7134 5.7718 5.7718 6.1862 6.1862 6.9146 6.9146 12.0664 12.0664 12.6689 12.6689 15.9973 15.9973 22.2856 22.2856 23.5557 23.5557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4708-0.4850 ( 745 PWs) bands (ev): 3.5456 3.5456 3.9010 3.9010 5.6690 5.6690 5.9903 5.9903 6.6111 6.6111 11.0879 11.0879 12.8311 12.8311 16.3872 16.3872 23.0811 23.0811 26.2828 26.2828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4708-0.3635 ( 747 PWs) bands (ev): 3.5905 3.5905 3.9858 3.9858 5.4352 5.4352 5.9020 5.9020 6.4365 6.4365 10.3077 10.3077 11.6292 11.6292 19.0343 19.0343 24.1203 24.1203 27.6533 27.6533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4708-0.2420 ( 745 PWs) bands (ev): 3.5192 3.5192 3.8219 3.8219 5.4642 5.4642 5.9251 5.9251 6.4963 6.4963 9.4211 9.4211 11.0670 11.0670 22.0466 22.0466 24.6596 24.6596 28.4592 28.4592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.0388-0.0301 ( 731 PWs) bands (ev): 2.9972 2.9972 3.7706 3.7706 3.8454 3.8454 5.7901 5.7901 5.8551 5.8551 6.4829 6.4829 21.7537 21.7537 24.1396 24.1396 25.0753 25.0753 29.8119 29.8119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0388 0.0914 ( 734 PWs) bands (ev): 3.1566 3.1566 3.7994 3.7994 3.8851 3.8851 5.7495 5.7495 5.8609 5.8609 6.4400 6.4400 22.2845 22.2845 23.7166 23.7166 24.4411 24.4411 29.8070 29.8070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0388 0.2129 ( 737 PWs) bands (ev): 3.5128 3.5128 3.8554 3.8554 4.2764 4.2764 5.7589 5.7589 5.9200 5.9200 6.4247 6.4247 19.3975 19.3975 23.7231 23.7231 25.1720 25.1720 27.6902 27.6902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0388 0.3344 ( 744 PWs) bands (ev): 3.5566 3.5566 3.8641 3.8641 5.0882 5.0882 5.8238 5.8238 6.2718 6.2718 6.7279 6.7279 15.7505 15.7505 23.6319 23.6319 25.2413 25.2413 27.6645 27.6645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0388 0.4558 ( 745 PWs) bands (ev): 3.5230 3.5230 3.8381 3.8381 5.3922 5.3922 5.9072 5.9072 6.4475 6.4475 8.4539 8.4539 12.3665 12.3665 23.0034 23.0034 24.3855 24.3855 28.5891 28.5891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0388-0.5161 ( 745 PWs) bands (ev): 3.5192 3.5192 3.8219 3.8219 5.4642 5.4642 5.9251 5.9251 6.4963 6.4963 9.4211 9.4211 11.0670 11.0670 22.0466 22.0466 24.6596 24.6596 28.4592 28.4592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.0388-0.3946 ( 744 PWs) bands (ev): 3.5570 3.5570 3.8280 3.8280 5.3954 5.3954 5.8217 5.8217 6.4067 6.4067 7.2670 7.2670 14.1384 14.1384 21.4763 21.4763 25.4292 25.4292 28.9791 28.9791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0388-0.2731 ( 740 PWs) bands (ev): 3.5720 3.5720 3.8310 3.8310 4.6345 4.6345 5.7685 5.7685 6.0542 6.0542 6.5848 6.5848 17.5493 17.5493 21.3704 21.3704 25.9104 25.9104 28.8346 28.8346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0388-0.1516 ( 733 PWs) bands (ev): 3.3304 3.3304 3.8032 3.8032 3.9261 3.9261 5.8018 5.8018 5.8870 5.8870 6.5115 6.5115 20.6290 20.6290 22.1308 22.1308 25.3172 25.3172 29.3042 29.3042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0789-0.0603 ( 734 PWs) bands (ev): 3.1566 3.1566 3.7994 3.7994 3.8851 3.8851 5.7495 5.7495 5.8609 5.8609 6.4400 6.4400 22.2845 22.2845 23.7166 23.7166 24.4411 24.4411 29.8070 29.8070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0789 0.0612 ( 732 PWs) bands (ev): 3.2105 3.2105 3.8657 3.8657 3.8815 3.8815 5.6995 5.6995 5.8562 5.8562 6.3410 6.3410 22.9707 22.9707 24.4175 24.4175 24.8587 24.8587 29.4774 29.4775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0789 0.1827 ( 735 PWs) bands (ev): 3.6027 3.6027 3.8866 3.8866 4.1561 4.1561 5.6879 5.6879 5.9175 5.9175 6.2834 6.2834 20.4613 20.4613 24.8132 24.8132 26.0355 26.0355 28.4050 28.4050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0789 0.3042 ( 748 PWs) bands (ev): 3.6933 3.6933 3.8960 3.8960 4.9221 4.9221 5.6796 5.6796 6.1070 6.1070 6.6688 6.6688 16.7349 16.7349 25.1619 25.1619 26.7367 26.7367 27.6687 27.6687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0789 0.4257 ( 743 PWs) bands (ev): 3.6414 3.6414 3.8826 3.8826 5.3889 5.3889 5.7517 5.7517 6.2346 6.2346 8.1806 8.1806 13.2233 13.2233 24.0266 24.0266 25.3398 25.3398 26.9628 26.9628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0789-0.5463 ( 746 PWs) bands (ev): 3.6078 3.6078 3.8708 3.8708 5.4920 5.4920 5.8232 5.8232 6.3664 6.3664 9.9929 9.9929 10.7077 10.7077 23.0608 23.0608 24.1808 24.1808 26.6741 26.6741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.0789-0.4248 ( 736 PWs) bands (ev): 3.6249 3.6249 3.8762 3.8762 5.4806 5.4806 5.7417 5.7417 6.3679 6.3679 7.7678 7.7678 13.4703 13.4703 22.4977 22.4977 23.5986 23.5986 26.9517 26.9517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0789-0.3033 ( 746 PWs) bands (ev): 3.6551 3.6551 3.8806 3.8806 4.8407 4.8407 5.7147 5.7147 6.1438 6.1438 6.6951 6.6951 16.7602 16.7602 22.2936 22.2936 23.4271 23.4271 27.6691 27.6691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0789-0.1818 ( 734 PWs) bands (ev): 3.5495 3.5495 3.8379 3.8379 3.9922 3.9922 5.7619 5.7619 5.9294 5.9294 6.5210 6.5210 20.1901 20.1901 22.5567 22.5567 23.4884 23.4884 28.6535 28.6535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1966-0.0904 ( 737 PWs) bands (ev): 3.5128 3.5128 3.8554 3.8554 4.2764 4.2764 5.7589 5.7589 5.9200 5.9200 6.4247 6.4247 19.3975 19.3975 23.7231 23.7231 25.1720 25.1720 27.6902 27.6902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1966 0.0311 ( 735 PWs) bands (ev): 3.6027 3.6027 3.8866 3.8866 4.1561 4.1561 5.6879 5.6879 5.9175 5.9175 6.2834 6.2834 20.4613 20.4613 24.8132 24.8132 26.0355 26.0355 28.4050 28.4050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1966 0.1526 ( 735 PWs) bands (ev): 3.7954 3.7954 3.9974 3.9974 4.3782 4.3782 5.7109 5.7109 5.9422 5.9422 6.2108 6.2108 21.2709 21.2709 22.8286 22.8286 25.8954 25.8954 27.3130 27.3133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1966 0.2741 ( 740 PWs) bands (ev): 3.7936 3.7936 4.0044 4.0044 5.0048 5.0048 5.7268 5.7268 6.0622 6.0622 6.7035 6.7035 18.0857 18.0857 23.3723 23.3723 25.1602 25.1602 25.7458 25.7458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1966 0.3956 ( 742 PWs) bands (ev): 3.7472 3.7472 3.9988 3.9988 5.3365 5.3365 5.7591 5.7591 6.1411 6.1411 8.2597 8.2597 14.5457 14.5457 22.0673 22.0673 24.5252 24.5252 26.5795 26.5795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1966-0.5764 ( 748 PWs) bands (ev): 3.7297 3.7297 3.9968 3.9968 5.4471 5.4471 5.7935 5.7935 6.2441 6.2441 10.2138 10.2138 11.7262 11.7262 20.6052 20.6052 24.0791 24.0791 26.0928 26.0928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.1966-0.4549 ( 741 PWs) bands (ev): 3.7556 3.7556 4.0004 4.0004 5.4388 5.4388 5.7617 5.7617 6.2709 6.2709 8.7519 8.7519 13.4438 13.4438 19.5935 19.5935 24.1844 24.1844 25.7041 25.7041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1966-0.3334 ( 742 PWs) bands (ev): 3.7830 3.7830 3.9737 3.9737 5.1152 5.1152 5.7701 5.7701 6.1884 6.1884 7.2059 7.2059 16.4638 16.4638 19.1853 19.1853 24.5382 24.5382 25.8122 25.8122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1966-0.2119 ( 740 PWs) bands (ev): 3.7069 3.7069 3.8868 3.8868 4.5792 4.5792 5.8071 5.8071 6.0087 6.0087 6.6127 6.6127 18.6348 18.6348 20.5199 20.5199 24.7649 24.7649 26.5252 26.5252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3143-0.1205 ( 744 PWs) bands (ev): 3.5566 3.5566 3.8641 3.8641 5.0882 5.0882 5.8238 5.8238 6.2718 6.2718 6.7279 6.7279 15.7505 15.7505 23.6319 23.6319 25.2413 25.2413 27.6645 27.6645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3143 0.0010 ( 748 PWs) bands (ev): 3.6933 3.6933 3.8960 3.8960 4.9221 4.9221 5.6796 5.6796 6.1070 6.1070 6.6688 6.6688 16.7349 16.7349 25.1619 25.1619 26.7367 26.7367 27.6687 27.6687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3143 0.1224 ( 740 PWs) bands (ev): 3.7936 3.7936 4.0044 4.0044 5.0048 5.0048 5.7268 5.7268 6.0622 6.0622 6.7035 6.7035 18.0857 18.0857 23.3723 23.3723 25.1602 25.1602 25.7458 25.7458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3143 0.2439 ( 738 PWs) bands (ev): 3.7601 3.7601 3.9314 3.9314 5.3453 5.3453 5.8959 5.8959 6.3533 6.3533 7.0906 7.0906 18.7691 18.7691 20.4498 20.4498 23.2331 23.2331 24.0654 24.0654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3143 0.3654 ( 740 PWs) bands (ev): 3.7080 3.7080 3.8878 3.8878 5.4616 5.4616 5.9813 5.9813 6.4504 6.4504 8.6452 8.6452 15.9587 15.9587 19.2869 19.2869 22.7877 22.7877 24.0458 24.0458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3143-0.6065 ( 742 PWs) bands (ev): 3.7036 3.7036 3.9380 3.9380 5.4804 5.4804 6.0069 6.0069 6.4211 6.4211 10.6254 10.6254 13.2225 13.2225 17.7470 17.7470 22.3591 22.3591 26.3834 26.3834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3143-0.4850 ( 745 PWs) bands (ev): 3.7419 3.7419 4.0282 4.0282 5.4266 5.4266 5.9374 5.9374 6.3619 6.3619 10.0917 10.0917 14.0062 14.0062 16.4501 16.4501 22.5227 22.5227 27.6727 27.6727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3143-0.3635 ( 741 PWs) bands (ev): 3.7772 3.7772 4.0034 4.0034 5.2524 5.2524 5.9612 5.9612 6.2869 6.2869 8.4554 8.4554 15.4992 15.4992 17.0588 17.0588 23.1441 23.1441 27.5631 27.5631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3143-0.2420 ( 739 PWs) bands (ev): 3.6853 3.6853 3.8799 3.8799 5.1541 5.1541 5.9700 5.9700 6.2893 6.2893 7.3056 7.3056 15.3251 15.3251 20.3373 20.3373 24.0352 24.0352 27.5233 27.5233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4320-0.1507 ( 745 PWs) bands (ev): 3.5230 3.5230 3.8381 3.8381 5.3922 5.3922 5.9072 5.9072 6.4475 6.4475 8.4539 8.4539 12.3665 12.3665 23.0034 23.0034 24.3855 24.3855 28.5891 28.5891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4320-0.0292 ( 743 PWs) bands (ev): 3.6414 3.6414 3.8826 3.8826 5.3889 5.3889 5.7517 5.7517 6.2346 6.2346 8.1806 8.1806 13.2233 13.2233 24.0266 24.0266 25.3398 25.3398 26.9628 26.9628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4320 0.0923 ( 742 PWs) bands (ev): 3.7472 3.7472 3.9988 3.9988 5.3365 5.3365 5.7591 5.7591 6.1411 6.1411 8.2597 8.2597 14.5457 14.5457 22.0673 22.0673 24.5252 24.5252 26.5795 26.5795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4320 0.2138 ( 740 PWs) bands (ev): 3.7080 3.7080 3.8878 3.8878 5.4616 5.4616 5.9813 5.9813 6.4504 6.4504 8.6452 8.6452 15.9587 15.9587 19.2869 19.2869 22.7877 22.7877 24.0458 24.0458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4320 0.3353 ( 740 PWs) bands (ev): 3.6299 3.6299 3.7565 3.7565 5.5708 5.5708 6.0842 6.0842 6.8607 6.8607 9.7814 9.7814 15.6802 15.6802 17.6150 17.6150 21.5570 21.5570 22.5105 22.5105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4320-0.6367 ( 744 PWs) bands (ev): 3.6225 3.6225 3.7602 3.7602 5.6075 5.6075 6.1209 6.1209 6.8316 6.8316 11.6386 11.6386 13.5666 13.5666 16.4589 16.4589 20.9605 20.9605 23.6979 23.6979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4320-0.5152 ( 745 PWs) bands (ev): 3.6672 3.6672 3.9042 3.9042 5.5178 5.5178 6.0458 6.0458 6.6083 6.6083 11.6245 11.6245 13.3730 13.3730 15.7103 15.7103 20.9973 20.9973 26.4090 26.4090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4320-0.3937 ( 744 PWs) bands (ev): 3.7113 3.7113 3.9801 3.9801 5.2944 5.2944 6.0380 6.0380 6.4305 6.4305 10.3673 10.3673 12.7047 12.7047 17.8253 17.8253 21.5689 21.5689 29.3540 29.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4320-0.2722 ( 742 PWs) bands (ev): 3.6485 3.6485 3.8533 3.8533 5.2971 5.2971 6.0336 6.0336 6.4218 6.4218 9.2798 9.2798 12.1616 12.1616 20.7303 20.7303 22.5630 22.5630 29.6877 29.6877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5096 0.0904 ( 745 PWs) bands (ev): 3.5192 3.5192 3.8219 3.8219 5.4642 5.4642 5.9251 5.9251 6.4963 6.4963 9.4211 9.4211 11.0670 11.0670 22.0466 22.0466 24.6596 24.6596 28.4592 28.4592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.5096 0.2119 ( 746 PWs) bands (ev): 3.6078 3.6078 3.8708 3.8708 5.4920 5.4920 5.8232 5.8232 6.3664 6.3664 9.9929 9.9929 10.7077 10.7077 23.0608 23.0608 24.1808 24.1808 26.6741 26.6741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.5096 0.3334 ( 748 PWs) bands (ev): 3.7297 3.7297 3.9968 3.9968 5.4471 5.4471 5.7935 5.7935 6.2441 6.2441 10.2138 10.2138 11.7262 11.7262 20.6052 20.6052 24.0791 24.0791 26.0928 26.0928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.5096 0.4549 ( 742 PWs) bands (ev): 3.7036 3.7036 3.9380 3.9380 5.4804 5.4804 6.0069 6.0069 6.4211 6.4211 10.6254 10.6254 13.2225 13.2225 17.7470 17.7470 22.3591 22.3591 26.3834 26.3834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5096 0.5764 ( 744 PWs) bands (ev): 3.6225 3.6225 3.7602 3.7602 5.6075 5.6075 6.1209 6.1209 6.8316 6.8316 11.6386 11.6386 13.5666 13.5666 16.4589 16.4589 20.9605 20.9605 23.6979 23.6979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5096-0.3956 ( 743 PWs) bands (ev): 3.5886 3.5886 3.7020 3.7020 5.7132 5.7132 6.1361 6.1361 6.9361 6.9361 11.6703 11.6703 13.4779 13.4779 17.0770 17.0770 20.2232 20.2232 22.4006 22.4006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5096-0.2741 ( 744 PWs) bands (ev): 3.6271 3.6271 3.8128 3.8128 5.6576 5.6576 6.0445 6.0445 6.7166 6.7166 10.2808 10.2808 14.7158 14.7158 17.1404 17.1404 20.1160 20.1160 23.8415 23.8415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5096-0.1526 ( 741 PWs) bands (ev): 3.6755 3.6755 3.9595 3.9595 5.3145 5.3145 6.0445 6.0445 6.4771 6.4771 9.5435 9.5435 13.6502 13.6502 18.9663 18.9663 20.7518 20.7518 26.7771 26.7771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5096-0.0311 ( 742 PWs) bands (ev): 3.6485 3.6485 3.8533 3.8533 5.2971 5.2971 6.0336 6.0336 6.4218 6.4218 9.2798 9.2798 12.1616 12.1616 20.7303 20.7303 22.5630 22.5630 29.6876 29.6876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3919 0.0603 ( 744 PWs) bands (ev): 3.5570 3.5570 3.8280 3.8280 5.3954 5.3954 5.8217 5.8217 6.4067 6.4067 7.2670 7.2670 14.1384 14.1384 21.4763 21.4763 25.4292 25.4292 28.9791 28.9791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3919 0.1818 ( 736 PWs) bands (ev): 3.6249 3.6249 3.8762 3.8762 5.4806 5.4806 5.7417 5.7417 6.3679 6.3679 7.7678 7.7678 13.4703 13.4703 22.4977 22.4977 23.5986 23.5986 26.9517 26.9517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3919 0.3033 ( 741 PWs) bands (ev): 3.7556 3.7556 4.0004 4.0004 5.4388 5.4388 5.7617 5.7617 6.2709 6.2709 8.7519 8.7519 13.4438 13.4438 19.5935 19.5935 24.1844 24.1844 25.7041 25.7041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3919 0.4248 ( 745 PWs) bands (ev): 3.7419 3.7419 4.0282 4.0282 5.4266 5.4266 5.9374 5.9374 6.3619 6.3619 10.0917 10.0917 14.0062 14.0062 16.4501 16.4501 22.5227 22.5227 27.6727 27.6727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3919 0.5463 ( 745 PWs) bands (ev): 3.6672 3.6672 3.9042 3.9042 5.5178 5.5178 6.0458 6.0458 6.6083 6.6083 11.6245 11.6245 13.3730 13.3730 15.7103 15.7103 20.9973 20.9973 26.4090 26.4090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3919-0.4257 ( 744 PWs) bands (ev): 3.6271 3.6271 3.8128 3.8128 5.6576 5.6576 6.0445 6.0445 6.7166 6.7166 10.2808 10.2808 14.7158 14.7158 17.1404 17.1404 20.1160 20.1160 23.8415 23.8415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3919-0.3042 ( 745 PWs) bands (ev): 3.6494 3.6494 3.8520 3.8520 5.7297 5.7297 5.9023 5.9023 6.6117 6.6117 8.5258 8.5258 16.9845 16.9845 18.3077 18.3077 20.1238 20.1238 22.7119 22.7119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3919-0.1827 ( 739 PWs) bands (ev): 3.6920 3.6920 3.9695 3.9695 5.3036 5.3036 5.9681 5.9681 6.3833 6.3833 7.6291 7.6291 16.7202 16.7202 19.4542 19.4542 21.5177 21.5177 24.4198 24.4198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3919-0.0612 ( 739 PWs) bands (ev): 3.6853 3.6853 3.8799 3.8799 5.1541 5.1541 5.9700 5.9700 6.2893 6.2893 7.3056 7.3056 15.3251 15.3251 20.3373 20.3373 24.0352 24.0352 27.5233 27.5233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2742 0.0301 ( 740 PWs) bands (ev): 3.5720 3.5720 3.8310 3.8310 4.6345 4.6345 5.7685 5.7685 6.0542 6.0542 6.5848 6.5848 17.5493 17.5493 21.3704 21.3704 25.9104 25.9104 28.8346 28.8346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2742 0.1516 ( 746 PWs) bands (ev): 3.6551 3.6551 3.8806 3.8806 4.8407 4.8407 5.7147 5.7147 6.1438 6.1438 6.6951 6.6951 16.7602 16.7602 22.2936 22.2936 23.4271 23.4271 27.6691 27.6691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2742 0.2731 ( 742 PWs) bands (ev): 3.7830 3.7830 3.9737 3.9737 5.1152 5.1152 5.7701 5.7701 6.1884 6.1884 7.2059 7.2059 16.4638 16.4638 19.1853 19.1853 24.5382 24.5382 25.8122 25.8122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2742 0.3946 ( 741 PWs) bands (ev): 3.7772 3.7772 4.0034 4.0034 5.2524 5.2524 5.9612 5.9612 6.2869 6.2869 8.4554 8.4554 15.4992 15.4992 17.0588 17.0588 23.1441 23.1441 27.5631 27.5631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2742 0.5161 ( 744 PWs) bands (ev): 3.7113 3.7113 3.9801 3.9801 5.2944 5.2944 6.0380 6.0380 6.4305 6.4305 10.3673 10.3673 12.7047 12.7047 17.8253 17.8253 21.5689 21.5689 29.3540 29.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2742-0.4558 ( 741 PWs) bands (ev): 3.6755 3.6755 3.9595 3.9595 5.3145 5.3145 6.0445 6.0445 6.4771 6.4771 9.5435 9.5435 13.6502 13.6502 18.9663 18.9663 20.7518 20.7518 26.7771 26.7771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2742-0.3344 ( 739 PWs) bands (ev): 3.6920 3.6920 3.9695 3.9695 5.3036 5.3036 5.9681 5.9681 6.3833 6.3833 7.6291 7.6291 16.7202 16.7202 19.4542 19.4542 21.5177 21.5177 24.4198 24.4198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2742-0.2129 ( 740 PWs) bands (ev): 3.7231 3.7231 3.9951 3.9951 4.9950 4.9950 5.8117 5.8117 6.1363 6.1363 6.7730 6.7730 18.9062 18.9062 20.2931 20.2931 22.1437 22.1437 24.3728 24.3728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2742-0.0914 ( 740 PWs) bands (ev): 3.7069 3.7069 3.8868 3.8868 4.5792 4.5792 5.8071 5.8071 6.0087 6.0087 6.6127 6.6127 18.6348 18.6348 20.5199 20.5199 24.7649 24.7649 26.5252 26.5252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1565 0.0000 ( 733 PWs) bands (ev): 3.3304 3.3304 3.8032 3.8032 3.9261 3.9261 5.8018 5.8018 5.8870 5.8870 6.5115 6.5115 20.6290 20.6290 22.1308 22.1308 25.3172 25.3172 29.3042 29.3042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1565 0.1215 ( 734 PWs) bands (ev): 3.5495 3.5495 3.8379 3.8379 3.9922 3.9922 5.7619 5.7619 5.9294 5.9294 6.5210 6.5210 20.1901 20.1901 22.5567 22.5567 23.4884 23.4884 28.6535 28.6535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1565 0.2430 ( 740 PWs) bands (ev): 3.7069 3.7069 3.8868 3.8868 4.5792 4.5792 5.8071 5.8071 6.0087 6.0087 6.6127 6.6127 18.6348 18.6348 20.5199 20.5199 24.7649 24.7649 26.5252 26.5252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1565 0.3645 ( 739 PWs) bands (ev): 3.6853 3.6853 3.8799 3.8799 5.1541 5.1541 5.9700 5.9700 6.2893 6.2893 7.3056 7.3056 15.3251 15.3251 20.3373 20.3373 24.0352 24.0352 27.5233 27.5233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1565 0.4860 ( 742 PWs) bands (ev): 3.6485 3.6485 3.8533 3.8533 5.2971 5.2971 6.0336 6.0336 6.4218 6.4218 9.2798 9.2798 12.1616 12.1616 20.7303 20.7303 22.5630 22.5630 29.6876 29.6876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1565-0.4860 ( 742 PWs) bands (ev): 3.6485 3.6485 3.8533 3.8533 5.2971 5.2971 6.0336 6.0336 6.4218 6.4218 9.2798 9.2798 12.1616 12.1616 20.7303 20.7303 22.5630 22.5630 29.6876 29.6876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1565-0.3645 ( 739 PWs) bands (ev): 3.6853 3.6853 3.8799 3.8799 5.1541 5.1541 5.9700 5.9700 6.2893 6.2893 7.3056 7.3056 15.3251 15.3251 20.3373 20.3373 24.0352 24.0352 27.5233 27.5233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1565-0.2430 ( 740 PWs) bands (ev): 3.7069 3.7069 3.8868 3.8868 4.5792 4.5792 5.8071 5.8071 6.0087 6.0087 6.6127 6.6127 18.6348 18.6348 20.5199 20.5199 24.7649 24.7649 26.5252 26.5252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1565-0.1215 ( 734 PWs) bands (ev): 3.5495 3.5495 3.8379 3.8379 3.9922 3.9922 5.7619 5.7619 5.9294 5.9294 6.5210 6.5210 20.1901 20.1901 22.5567 22.5567 23.4884 23.4884 28.6535 28.6535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0776-0.0603 ( 740 PWs) bands (ev): 3.3920 3.3920 3.7886 3.7886 4.3843 4.3843 5.7943 5.7943 5.9422 5.9422 6.4727 6.4727 18.2534 18.2534 24.2273 24.2273 25.3059 25.3059 29.9062 29.9062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0776 0.0612 ( 737 PWs) bands (ev): 3.5128 3.5128 3.8554 3.8554 4.2764 4.2764 5.7589 5.7589 5.9200 5.9200 6.4247 6.4247 19.3975 19.3975 23.7231 23.7231 25.1720 25.1720 27.6902 27.6902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0776 0.1827 ( 737 PWs) bands (ev): 3.6231 3.6231 3.9979 3.9979 4.6363 4.6363 5.7510 5.7510 5.9984 5.9984 6.4203 6.4203 20.1768 20.1768 21.8625 21.8625 23.8613 23.8613 25.5262 25.5262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0776 0.3042 ( 736 PWs) bands (ev): 3.6041 3.6041 3.9877 3.9877 5.2215 5.2215 5.8448 5.8448 6.3373 6.3373 6.8458 6.8458 17.1467 17.1467 21.7811 21.7811 23.7117 23.7117 24.6608 24.6608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0776 0.4257 ( 743 PWs) bands (ev): 3.5746 3.5746 3.9760 3.9760 5.3698 5.3698 5.9158 5.9158 6.4305 6.4305 8.6355 8.6355 13.7646 13.7646 20.4444 20.4444 23.5133 23.5133 26.8210 26.8210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0776-0.5463 ( 747 PWs) bands (ev): 3.5905 3.5905 3.9858 3.9858 5.4352 5.4352 5.9020 5.9020 6.4365 6.4365 10.3077 10.3077 11.6292 11.6292 19.0343 19.0343 24.1203 24.1203 27.6533 27.6533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.0776-0.4248 ( 746 PWs) bands (ev): 3.6476 3.6476 4.0048 4.0048 5.4437 5.4437 5.7802 5.7802 6.3539 6.3539 8.3482 8.3482 14.2375 14.2375 18.0881 18.0881 25.4032 25.4032 27.6360 27.6360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0776-0.3033 ( 737 PWs) bands (ev): 3.6827 3.6827 3.9654 3.9654 5.1129 5.1129 5.7248 5.7248 6.2102 6.2102 7.0299 7.0299 16.9920 16.9920 18.2253 18.2253 26.7503 26.7503 27.8562 27.8562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0776-0.1818 ( 740 PWs) bands (ev): 3.5720 3.5720 3.8310 3.8310 4.6345 4.6345 5.7685 5.7685 6.0542 6.0542 6.5848 6.5848 17.5493 17.5493 21.3704 21.3704 25.9104 25.9104 28.8346 28.8346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0401-0.0904 ( 737 PWs) bands (ev): 3.5128 3.5128 3.8554 3.8554 4.2764 4.2764 5.7589 5.7589 5.9200 5.9200 6.4247 6.4247 19.3975 19.3975 23.7231 23.7231 25.1720 25.1720 27.6902 27.6902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0401 0.0311 ( 735 PWs) bands (ev): 3.6027 3.6027 3.8866 3.8866 4.1561 4.1561 5.6879 5.6879 5.9175 5.9175 6.2834 6.2834 20.4613 20.4613 24.8132 24.8132 26.0355 26.0355 28.4050 28.4050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0401 0.1526 ( 735 PWs) bands (ev): 3.7954 3.7954 3.9974 3.9974 4.3782 4.3782 5.7109 5.7109 5.9422 5.9422 6.2108 6.2108 21.2709 21.2709 22.8286 22.8286 25.8954 25.8954 27.3130 27.3133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0401 0.2741 ( 740 PWs) bands (ev): 3.7936 3.7936 4.0044 4.0044 5.0048 5.0048 5.7268 5.7268 6.0622 6.0622 6.7035 6.7035 18.0857 18.0857 23.3723 23.3723 25.1602 25.1602 25.7458 25.7458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0401 0.3956 ( 742 PWs) bands (ev): 3.7472 3.7472 3.9988 3.9988 5.3365 5.3365 5.7591 5.7591 6.1411 6.1411 8.2597 8.2597 14.5457 14.5457 22.0673 22.0673 24.5252 24.5252 26.5795 26.5795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0401-0.5764 ( 748 PWs) bands (ev): 3.7297 3.7297 3.9968 3.9968 5.4471 5.4471 5.7935 5.7935 6.2441 6.2441 10.2138 10.2138 11.7262 11.7262 20.6052 20.6052 24.0791 24.0791 26.0928 26.0928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.0401-0.4549 ( 741 PWs) bands (ev): 3.7556 3.7556 4.0004 4.0004 5.4388 5.4388 5.7617 5.7617 6.2709 6.2709 8.7519 8.7519 13.4438 13.4438 19.5935 19.5935 24.1844 24.1844 25.7041 25.7041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0401-0.3334 ( 742 PWs) bands (ev): 3.7830 3.7830 3.9737 3.9737 5.1152 5.1152 5.7701 5.7701 6.1884 6.1884 7.2059 7.2059 16.4638 16.4638 19.1853 19.1853 24.5382 24.5382 25.8122 25.8122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0401-0.2119 ( 740 PWs) bands (ev): 3.7069 3.7069 3.8868 3.8868 4.5792 4.5792 5.8071 5.8071 6.0087 6.0087 6.6127 6.6127 18.6348 18.6348 20.5199 20.5199 24.7649 24.7649 26.5252 26.5252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1578-0.1205 ( 737 PWs) bands (ev): 3.6231 3.6231 3.9979 3.9979 4.6363 4.6363 5.7510 5.7510 5.9984 5.9984 6.4203 6.4203 20.1768 20.1768 21.8625 21.8625 23.8613 23.8613 25.5262 25.5262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1578 0.0010 ( 735 PWs) bands (ev): 3.7954 3.7954 3.9974 3.9974 4.3782 4.3782 5.7109 5.7109 5.9422 5.9422 6.2108 6.2108 21.2709 21.2709 22.8286 22.8286 25.8954 25.8954 27.3130 27.3130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1578 0.1224 ( 735 PWs) bands (ev): 3.9500 3.9500 4.0346 4.0346 4.5974 4.5974 5.7650 5.7650 5.9875 5.9875 6.0199 6.0199 22.1049 22.1049 23.8835 23.8835 24.0272 24.0272 25.8656 25.8656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1578 0.2439 ( 738 PWs) bands (ev): 3.9435 3.9435 4.0353 4.0353 5.1059 5.1059 5.7287 5.7287 5.9329 5.9329 6.6929 6.6929 19.3486 19.3486 23.1632 23.1632 24.9728 24.9728 25.5911 25.5911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1578 0.3654 ( 747 PWs) bands (ev): 3.9354 3.9354 4.0259 4.0259 5.4166 5.4166 5.6399 5.6399 5.9601 5.9601 8.2405 8.2405 15.7977 15.7977 22.0310 22.0310 24.4189 24.4189 24.8847 24.8847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1578-0.6065 ( 756 PWs) bands (ev): 3.9437 3.9437 4.0129 4.0129 5.5201 5.5201 5.6711 5.6711 6.0488 6.0488 10.1331 10.1331 12.8385 12.8385 21.0812 21.0812 22.8782 22.8782 24.0656 24.0656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1578-0.4850 ( 756 PWs) bands (ev): 3.9479 3.9479 4.0081 4.0081 5.4488 5.4488 5.7460 5.7460 6.1505 6.1505 9.5824 9.5824 13.3227 13.3227 20.5052 20.5052 21.7681 21.7681 23.7311 23.7311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1578-0.3635 ( 744 PWs) bands (ev): 3.8879 3.8879 4.0003 4.0003 5.2663 5.2663 5.7981 5.7981 6.2023 6.2023 7.8117 7.8117 16.0750 16.0750 20.0820 20.0820 21.6264 21.6264 23.8085 23.8085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1578-0.2420 ( 740 PWs) bands (ev): 3.7231 3.7231 3.9951 3.9951 4.9950 4.9950 5.8117 5.8117 6.1363 6.1363 6.7730 6.7730 18.9062 18.9062 20.2931 20.2931 22.1437 22.1437 24.3728 24.3728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2754-0.1507 ( 736 PWs) bands (ev): 3.6041 3.6041 3.9877 3.9877 5.2215 5.2215 5.8448 5.8448 6.3373 6.3373 6.8458 6.8458 17.1467 17.1467 21.7811 21.7811 23.7117 23.7117 24.6608 24.6608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2754-0.0292 ( 740 PWs) bands (ev): 3.7936 3.7936 4.0044 4.0044 5.0048 5.0048 5.7268 5.7268 6.0622 6.0622 6.7035 6.7035 18.0857 18.0857 23.3723 23.3723 25.1602 25.1602 25.7458 25.7458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2754 0.0923 ( 738 PWs) bands (ev): 3.9435 3.9435 4.0353 4.0353 5.1059 5.1059 5.7287 5.7287 5.9329 5.9329 6.6929 6.6929 19.3486 19.3486 23.1632 23.1632 24.9728 24.9728 25.5911 25.5911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2754 0.2138 ( 740 PWs) bands (ev): 3.8752 3.8752 4.0280 4.0280 5.3509 5.3509 5.7606 5.7606 6.2670 6.2670 7.0609 7.0609 19.8542 19.8542 21.3884 21.3884 23.0848 23.0848 24.1870 24.1870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2754 0.3353 ( 747 PWs) bands (ev): 3.8502 3.8502 4.0077 4.0077 5.3914 5.3914 5.8095 5.8095 6.3276 6.3276 8.5512 8.5512 17.1399 17.1399 20.1297 20.1297 22.1764 22.1764 24.2099 24.2099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2754-0.6367 ( 749 PWs) bands (ev): 3.9115 3.9115 3.9950 3.9950 5.4056 5.4056 5.8798 5.8798 6.2652 6.2652 10.4427 10.4427 14.3088 14.3088 18.8653 18.8653 20.9757 20.9757 25.2401 25.2401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2754-0.5152 ( 747 PWs) bands (ev): 3.9538 3.9538 4.0107 4.0107 5.3912 5.3912 5.8902 5.8902 6.2604 6.2604 10.7191 10.7191 13.9132 13.9132 17.8689 17.8689 20.3561 20.3561 24.9019 24.9019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2754-0.3937 ( 747 PWs) bands (ev): 3.9001 3.9001 3.9760 3.9760 5.3267 5.3267 5.9419 5.9419 6.3170 6.3170 9.0285 9.0285 16.1155 16.1155 17.4157 17.4157 20.5254 20.5254 24.5192 24.5192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2754-0.2722 ( 739 PWs) bands (ev): 3.6920 3.6920 3.9695 3.9695 5.3036 5.3036 5.9681 5.9681 6.3833 6.3833 7.6291 7.6291 16.7202 16.7202 19.4542 19.4542 21.5177 21.5177 24.4198 24.4198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3931-0.1808 ( 743 PWs) bands (ev): 3.5746 3.5746 3.9760 3.9760 5.3698 5.3698 5.9158 5.9158 6.4305 6.4305 8.6355 8.6355 13.7646 13.7646 20.4444 20.4444 23.5133 23.5133 26.8210 26.8210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3931-0.0593 ( 742 PWs) bands (ev): 3.7472 3.7472 3.9988 3.9988 5.3365 5.3365 5.7591 5.7591 6.1411 6.1411 8.2597 8.2597 14.5457 14.5457 22.0673 22.0673 24.5252 24.5252 26.5795 26.5796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3931 0.0622 ( 747 PWs) bands (ev): 3.9354 3.9354 4.0259 4.0259 5.4166 5.4166 5.6399 5.6399 5.9601 5.9601 8.2405 8.2405 15.7977 15.7977 22.0310 22.0310 24.4189 24.4189 24.8847 24.8847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3931 0.1837 ( 747 PWs) bands (ev): 3.8502 3.8502 4.0077 4.0077 5.3914 5.3914 5.8095 5.8095 6.3276 6.3276 8.5512 8.5512 17.1399 17.1399 20.1297 20.1297 22.1764 22.1764 24.2099 24.2099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3931 0.3052 ( 749 PWs) bands (ev): 3.7407 3.7407 3.9666 3.9666 5.3746 5.3746 5.8911 5.8911 6.7543 6.7543 9.6196 9.6196 16.8717 16.8717 18.8736 18.8736 20.3847 20.3847 22.6682 22.6682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3931-0.6668 ( 746 PWs) bands (ev): 3.7668 3.7668 3.9426 3.9426 5.3928 5.3928 5.9573 5.9573 6.7234 6.7234 11.3900 11.3900 14.9150 14.9150 17.4698 17.4698 19.2364 19.2364 23.8640 23.8640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3931-0.5453 ( 744 PWs) bands (ev): 3.8621 3.8621 3.9674 3.9674 5.3508 5.3508 5.9772 5.9772 6.5558 6.5558 12.1737 12.1737 14.3038 14.3038 16.0308 16.0308 18.7032 18.7032 26.3031 26.3031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3931-0.4238 ( 742 PWs) bands (ev): 3.8536 3.8536 3.9825 3.9825 5.2660 5.2660 6.0137 6.0137 6.4814 6.4814 10.8325 10.8325 14.2102 14.2102 17.0849 17.0849 19.0224 19.0224 27.0189 27.0189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3931-0.3023 ( 741 PWs) bands (ev): 3.6755 3.6755 3.9595 3.9595 5.3145 5.3145 6.0445 6.0445 6.4771 6.4771 9.5435 9.5435 13.6502 13.6502 18.9663 18.9663 20.7518 20.7518 26.7771 26.7771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.5484 0.0603 ( 747 PWs) bands (ev): 3.5905 3.5905 3.9858 3.9858 5.4352 5.4352 5.9020 5.9020 6.4365 6.4365 10.3077 10.3077 11.6292 11.6292 19.0343 19.0343 24.1203 24.1203 27.6533 27.6533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.5484 0.1818 ( 748 PWs) bands (ev): 3.7297 3.7297 3.9968 3.9968 5.4471 5.4471 5.7935 5.7935 6.2441 6.2441 10.2138 10.2138 11.7262 11.7262 20.6052 20.6052 24.0791 24.0791 26.0928 26.0928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.5484 0.3033 ( 756 PWs) bands (ev): 3.9437 3.9437 4.0129 4.0129 5.5201 5.5201 5.6711 5.6711 6.0488 6.0488 10.1331 10.1331 12.8385 12.8385 21.0812 21.0812 22.8782 22.8782 24.0656 24.0656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.5484 0.4248 ( 749 PWs) bands (ev): 3.9115 3.9115 3.9950 3.9950 5.4056 5.4056 5.8798 5.8798 6.2652 6.2652 10.4427 10.4427 14.3088 14.3088 18.8653 18.8653 20.9757 20.9757 25.2401 25.2401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.5484 0.5463 ( 746 PWs) bands (ev): 3.7668 3.7668 3.9426 3.9426 5.3928 5.3928 5.9573 5.9573 6.7234 6.7234 11.3900 11.3900 14.9150 14.9150 17.4698 17.4698 19.2364 19.2364 23.8640 23.8640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.5484-0.4257 ( 749 PWs) bands (ev): 3.7215 3.7215 3.9098 3.9098 5.4870 5.4870 5.9679 5.9679 6.8134 6.8134 13.0019 13.0019 13.3298 13.3298 17.5938 17.5938 18.5046 18.5046 22.4977 22.4977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.5484-0.3042 ( 748 PWs) bands (ev): 3.8106 3.8106 3.9239 3.9239 5.4738 5.4738 5.9520 5.9520 6.6323 6.6323 11.8046 11.8046 14.6688 14.6688 16.9984 16.9984 17.8937 17.8937 24.0331 24.0331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9871 0.9871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.5484-0.1827 ( 742 PWs) bands (ev): 3.8536 3.8536 3.9825 3.9825 5.2660 5.2660 6.0137 6.0137 6.4814 6.4814 10.8325 10.8325 14.2102 14.2102 17.0849 17.0849 19.0224 19.0224 27.0189 27.0189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.5484-0.0612 ( 744 PWs) bands (ev): 3.7113 3.7113 3.9801 3.9801 5.2944 5.2944 6.0380 6.0380 6.4305 6.4305 10.3673 10.3673 12.7047 12.7047 17.8253 17.8253 21.5689 21.5689 29.3540 29.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4307 0.0301 ( 746 PWs) bands (ev): 3.6476 3.6476 4.0048 4.0048 5.4437 5.4437 5.7802 5.7802 6.3539 6.3539 8.3482 8.3482 14.2375 14.2375 18.0881 18.0881 25.4032 25.4032 27.6360 27.6360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4307 0.1516 ( 741 PWs) bands (ev): 3.7556 3.7556 4.0004 4.0004 5.4388 5.4388 5.7617 5.7617 6.2709 6.2709 8.7519 8.7519 13.4438 13.4438 19.5935 19.5935 24.1844 24.1844 25.7041 25.7041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4307 0.2731 ( 756 PWs) bands (ev): 3.9479 3.9479 4.0081 4.0081 5.4488 5.4488 5.7460 5.7460 6.1505 6.1505 9.5824 9.5824 13.3227 13.3227 20.5052 20.5052 21.7681 21.7681 23.7311 23.7311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4307 0.3946 ( 747 PWs) bands (ev): 3.9538 3.9538 4.0107 4.0107 5.3912 5.3912 5.8902 5.8902 6.2604 6.2604 10.7191 10.7191 13.9132 13.9132 17.8689 17.8689 20.3561 20.3561 24.9019 24.9019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4307 0.5161 ( 744 PWs) bands (ev): 3.8621 3.8621 3.9674 3.9674 5.3508 5.3508 5.9772 5.9772 6.5558 6.5558 12.1737 12.1737 14.3038 14.3038 16.0308 16.0308 18.7032 18.7032 26.3031 26.3031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4307-0.4558 ( 748 PWs) bands (ev): 3.8106 3.8106 3.9239 3.9239 5.4738 5.4738 5.9520 5.9520 6.6323 6.6323 11.8046 11.8046 14.6688 14.6688 16.9984 16.9984 17.8937 17.8937 24.0331 24.0331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9871 0.9871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4307-0.3344 ( 749 PWs) bands (ev): 3.8577 3.8577 3.9221 3.9221 5.6115 5.6115 5.8227 5.8227 6.4783 6.4783 10.1321 10.1321 16.0055 16.0055 17.4731 17.4731 18.9852 18.9852 22.7459 22.7459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4307-0.2129 ( 747 PWs) bands (ev): 3.9001 3.9001 3.9760 3.9760 5.3267 5.3267 5.9419 5.9419 6.3170 6.3170 9.0285 9.0285 16.1155 16.1155 17.4157 17.4157 20.5254 20.5254 24.5192 24.5192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4307-0.0914 ( 741 PWs) bands (ev): 3.7772 3.7772 4.0034 4.0034 5.2524 5.2524 5.9612 5.9612 6.2869 6.2869 8.4554 8.4554 15.4992 15.4992 17.0588 17.0588 23.1441 23.1441 27.5631 27.5631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3130 0.0000 ( 737 PWs) bands (ev): 3.6827 3.6827 3.9654 3.9654 5.1129 5.1129 5.7248 5.7248 6.2102 6.2102 7.0299 7.0299 16.9920 16.9920 18.2253 18.2253 26.7503 26.7503 27.8562 27.8562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3130 0.1215 ( 742 PWs) bands (ev): 3.7830 3.7830 3.9737 3.9737 5.1152 5.1152 5.7701 5.7701 6.1884 6.1884 7.2059 7.2059 16.4638 16.4638 19.1853 19.1853 24.5382 24.5382 25.8122 25.8122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3130 0.2430 ( 744 PWs) bands (ev): 3.8879 3.8879 4.0003 4.0003 5.2663 5.2663 5.7981 5.7981 6.2023 6.2023 7.8117 7.8117 16.0750 16.0750 20.0820 20.0820 21.6264 21.6264 23.8085 23.8085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3130 0.3645 ( 747 PWs) bands (ev): 3.9001 3.9001 3.9760 3.9760 5.3267 5.3267 5.9419 5.9419 6.3170 6.3170 9.0285 9.0285 16.1155 16.1155 17.4157 17.4157 20.5254 20.5254 24.5192 24.5192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3130 0.4860 ( 742 PWs) bands (ev): 3.8536 3.8536 3.9825 3.9825 5.2660 5.2660 6.0137 6.0137 6.4814 6.4814 10.8325 10.8325 14.2102 14.2102 17.0849 17.0849 19.0224 19.0224 27.0189 27.0189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3130-0.4860 ( 742 PWs) bands (ev): 3.8536 3.8536 3.9825 3.9825 5.2660 5.2660 6.0137 6.0137 6.4814 6.4814 10.8325 10.8325 14.2102 14.2102 17.0849 17.0849 19.0224 19.0224 27.0189 27.0189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3130-0.3645 ( 747 PWs) bands (ev): 3.9001 3.9001 3.9760 3.9760 5.3267 5.3267 5.9419 5.9419 6.3170 6.3170 9.0285 9.0285 16.1155 16.1155 17.4157 17.4157 20.5254 20.5254 24.5192 24.5192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3130-0.2430 ( 744 PWs) bands (ev): 3.8879 3.8879 4.0003 4.0003 5.2663 5.2663 5.7981 5.7981 6.2023 6.2023 7.8117 7.8117 16.0750 16.0750 20.0820 20.0820 21.6264 21.6264 23.8085 23.8085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3130-0.1215 ( 742 PWs) bands (ev): 3.7830 3.7830 3.9737 3.9737 5.1152 5.1152 5.7701 5.7701 6.1884 6.1884 7.2059 7.2059 16.4638 16.4638 19.1853 19.1853 24.5382 24.5382 25.8122 25.8122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1953-0.0301 ( 740 PWs) bands (ev): 3.5720 3.5720 3.8310 3.8310 4.6345 4.6345 5.7685 5.7685 6.0542 6.0542 6.5848 6.5848 17.5493 17.5493 21.3704 21.3704 25.9104 25.9104 28.8346 28.8346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1953 0.0914 ( 740 PWs) bands (ev): 3.7069 3.7069 3.8868 3.8868 4.5792 4.5792 5.8071 5.8071 6.0087 6.0087 6.6127 6.6127 18.6348 18.6348 20.5199 20.5199 24.7649 24.7649 26.5252 26.5252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1953 0.2129 ( 740 PWs) bands (ev): 3.7231 3.7231 3.9951 3.9951 4.9950 4.9950 5.8117 5.8117 6.1363 6.1363 6.7730 6.7730 18.9062 18.9062 20.2931 20.2931 22.1437 22.1437 24.3728 24.3728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1953 0.3344 ( 739 PWs) bands (ev): 3.6920 3.6920 3.9695 3.9695 5.3036 5.3036 5.9681 5.9681 6.3833 6.3833 7.6291 7.6291 16.7202 16.7202 19.4542 19.4542 21.5177 21.5177 24.4198 24.4198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1953 0.4558 ( 741 PWs) bands (ev): 3.6755 3.6755 3.9595 3.9595 5.3145 5.3145 6.0445 6.0445 6.4771 6.4771 9.5435 9.5435 13.6502 13.6502 18.9663 18.9663 20.7518 20.7518 26.7771 26.7771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1953-0.5161 ( 744 PWs) bands (ev): 3.7113 3.7113 3.9801 3.9801 5.2944 5.2944 6.0380 6.0380 6.4305 6.4305 10.3673 10.3673 12.7047 12.7047 17.8253 17.8253 21.5689 21.5689 29.3540 29.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1953-0.3946 ( 741 PWs) bands (ev): 3.7772 3.7772 4.0034 4.0034 5.2524 5.2524 5.9612 5.9612 6.2869 6.2869 8.4554 8.4554 15.4992 15.4992 17.0588 17.0588 23.1441 23.1441 27.5631 27.5631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1953-0.2731 ( 742 PWs) bands (ev): 3.7830 3.7830 3.9737 3.9737 5.1152 5.1152 5.7701 5.7701 6.1884 6.1884 7.2059 7.2059 16.4638 16.4638 19.1853 19.1853 24.5382 24.5382 25.8122 25.8122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1953-0.1516 ( 746 PWs) bands (ev): 3.6551 3.6551 3.8806 3.8806 4.8407 4.8407 5.7147 5.7147 6.1438 6.1438 6.6951 6.6951 16.7602 16.7602 22.2936 22.2936 23.4271 23.4271 27.6691 27.6691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1165-0.0904 ( 739 PWs) bands (ev): 3.4480 3.4480 3.7847 3.7847 5.3241 5.3241 5.8298 5.8298 6.4764 6.4764 6.6432 6.6432 14.6709 14.6709 24.1148 24.1148 25.2591 25.2591 29.6698 29.6698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1165 0.0311 ( 744 PWs) bands (ev): 3.5566 3.5566 3.8641 3.8641 5.0882 5.0882 5.8238 5.8238 6.2718 6.2718 6.7279 6.7279 15.7505 15.7505 23.6319 23.6319 25.2413 25.2413 27.6645 27.6645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1165 0.1526 ( 736 PWs) bands (ev): 3.6041 3.6041 3.9877 3.9877 5.2215 5.2215 5.8448 5.8448 6.3373 6.3373 6.8458 6.8458 17.1467 17.1467 21.7811 21.7811 23.7117 23.7117 24.6608 24.6608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1165 0.2741 ( 737 PWs) bands (ev): 3.5659 3.5659 3.8741 3.8741 5.6660 5.6660 5.9249 5.9249 6.6288 6.6288 7.4120 7.4120 17.7528 17.7528 19.0907 19.0907 22.7291 22.7291 23.0723 23.0723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1165 0.3956 ( 740 PWs) bands (ev): 3.5287 3.5287 3.8216 3.8216 5.6976 5.6976 6.0454 6.0454 6.6861 6.6861 9.1500 9.1500 15.1050 15.1050 17.8787 17.8787 22.6216 22.6216 23.8213 23.8213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1165-0.5764 ( 745 PWs) bands (ev): 3.5456 3.5456 3.9010 3.9010 5.6690 5.6690 5.9903 5.9903 6.6111 6.6111 11.0879 11.0879 12.8311 12.8311 16.3872 16.3872 23.0811 23.0811 26.2828 26.2828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1165-0.4549 ( 741 PWs) bands (ev): 3.6075 3.6075 4.0314 4.0314 5.6219 5.6219 5.8042 5.8042 6.4577 6.4577 9.8399 9.8399 14.5096 14.5096 15.4008 15.4008 24.1897 24.1897 27.3983 27.3983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1165-0.3334 ( 746 PWs) bands (ev): 3.6476 3.6476 4.0048 4.0048 5.4437 5.4437 5.7802 5.7802 6.3539 6.3539 8.3482 8.3482 14.2375 14.2375 18.0881 18.0881 25.4032 25.4032 27.6360 27.6360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1165-0.2119 ( 744 PWs) bands (ev): 3.5570 3.5570 3.8280 3.8280 5.3954 5.3954 5.8217 5.8217 6.4067 6.4067 7.2670 7.2670 14.1384 14.1384 21.4763 21.4763 25.4292 25.4292 28.9791 28.9791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0012-0.1205 ( 744 PWs) bands (ev): 3.5566 3.5566 3.8641 3.8641 5.0882 5.0882 5.8238 5.8238 6.2718 6.2718 6.7279 6.7279 15.7505 15.7505 23.6319 23.6319 25.2413 25.2413 27.6645 27.6645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0012 0.0010 ( 748 PWs) bands (ev): 3.6933 3.6933 3.8960 3.8960 4.9221 4.9221 5.6796 5.6796 6.1070 6.1070 6.6688 6.6688 16.7349 16.7349 25.1619 25.1619 26.7367 26.7367 27.6687 27.6687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0012 0.1224 ( 740 PWs) bands (ev): 3.7936 3.7936 4.0044 4.0044 5.0048 5.0048 5.7268 5.7268 6.0622 6.0622 6.7035 6.7035 18.0857 18.0857 23.3723 23.3723 25.1602 25.1602 25.7458 25.7458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0012 0.2439 ( 738 PWs) bands (ev): 3.7601 3.7601 3.9314 3.9314 5.3453 5.3453 5.8959 5.8959 6.3533 6.3533 7.0906 7.0906 18.7691 18.7691 20.4498 20.4498 23.2331 23.2331 24.0654 24.0654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0012 0.3654 ( 740 PWs) bands (ev): 3.7080 3.7080 3.8878 3.8878 5.4616 5.4616 5.9813 5.9813 6.4504 6.4504 8.6452 8.6452 15.9587 15.9587 19.2869 19.2869 22.7877 22.7877 24.0458 24.0458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0012-0.6065 ( 742 PWs) bands (ev): 3.7036 3.7036 3.9380 3.9380 5.4804 5.4804 6.0069 6.0069 6.4211 6.4211 10.6254 10.6254 13.2225 13.2225 17.7470 17.7470 22.3591 22.3591 26.3834 26.3834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0012-0.4850 ( 745 PWs) bands (ev): 3.7419 3.7419 4.0282 4.0282 5.4266 5.4266 5.9374 5.9374 6.3619 6.3619 10.0917 10.0917 14.0062 14.0062 16.4501 16.4501 22.5227 22.5227 27.6727 27.6727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0012-0.3635 ( 741 PWs) bands (ev): 3.7772 3.7772 4.0034 4.0034 5.2524 5.2524 5.9612 5.9612 6.2869 6.2869 8.4554 8.4554 15.4992 15.4992 17.0588 17.0588 23.1441 23.1441 27.5631 27.5631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0012-0.2420 ( 739 PWs) bands (ev): 3.6853 3.6853 3.8799 3.8799 5.1541 5.1541 5.9700 5.9700 6.2893 6.2893 7.3056 7.3056 15.3251 15.3251 20.3373 20.3373 24.0352 24.0352 27.5233 27.5233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1189-0.1507 ( 736 PWs) bands (ev): 3.6041 3.6041 3.9877 3.9877 5.2215 5.2215 5.8448 5.8448 6.3373 6.3373 6.8458 6.8458 17.1467 17.1467 21.7811 21.7811 23.7117 23.7117 24.6608 24.6608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1189-0.0292 ( 740 PWs) bands (ev): 3.7936 3.7936 4.0044 4.0044 5.0048 5.0048 5.7268 5.7268 6.0622 6.0622 6.7035 6.7035 18.0857 18.0857 23.3723 23.3723 25.1602 25.1602 25.7458 25.7459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1189 0.0923 ( 738 PWs) bands (ev): 3.9435 3.9435 4.0353 4.0353 5.1059 5.1059 5.7287 5.7287 5.9329 5.9329 6.6929 6.6929 19.3486 19.3486 23.1632 23.1632 24.9728 24.9728 25.5911 25.5911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1189 0.2138 ( 740 PWs) bands (ev): 3.8752 3.8752 4.0280 4.0280 5.3509 5.3509 5.7606 5.7606 6.2670 6.2670 7.0609 7.0609 19.8542 19.8542 21.3884 21.3884 23.0848 23.0848 24.1870 24.1870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1189 0.3353 ( 747 PWs) bands (ev): 3.8502 3.8502 4.0077 4.0077 5.3914 5.3914 5.8095 5.8095 6.3276 6.3276 8.5512 8.5512 17.1399 17.1399 20.1297 20.1297 22.1764 22.1764 24.2099 24.2099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1189-0.6367 ( 749 PWs) bands (ev): 3.9115 3.9115 3.9950 3.9950 5.4056 5.4056 5.8798 5.8798 6.2652 6.2652 10.4427 10.4427 14.3088 14.3088 18.8653 18.8653 20.9757 20.9757 25.2401 25.2401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1189-0.5152 ( 747 PWs) bands (ev): 3.9538 3.9538 4.0107 4.0107 5.3912 5.3912 5.8902 5.8902 6.2604 6.2604 10.7191 10.7191 13.9132 13.9132 17.8689 17.8689 20.3561 20.3561 24.9019 24.9019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1189-0.3937 ( 747 PWs) bands (ev): 3.9001 3.9001 3.9760 3.9760 5.3267 5.3267 5.9419 5.9419 6.3170 6.3170 9.0285 9.0285 16.1155 16.1155 17.4157 17.4157 20.5254 20.5254 24.5192 24.5192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1189-0.2722 ( 739 PWs) bands (ev): 3.6920 3.6920 3.9695 3.9695 5.3036 5.3036 5.9681 5.9681 6.3833 6.3833 7.6291 7.6291 16.7202 16.7202 19.4542 19.4542 21.5177 21.5177 24.4198 24.4198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2366-0.1808 ( 737 PWs) bands (ev): 3.5659 3.5659 3.8741 3.8741 5.6660 5.6660 5.9249 5.9249 6.6288 6.6288 7.4120 7.4120 17.7528 17.7528 19.0907 19.0907 22.7291 22.7291 23.0723 23.0723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2366-0.0593 ( 738 PWs) bands (ev): 3.7601 3.7601 3.9314 3.9314 5.3453 5.3453 5.8959 5.8959 6.3533 6.3533 7.0906 7.0906 18.7691 18.7691 20.4498 20.4498 23.2331 23.2331 24.0654 24.0654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2366 0.0622 ( 740 PWs) bands (ev): 3.8752 3.8752 4.0280 4.0280 5.3509 5.3509 5.7606 5.7606 6.2670 6.2670 7.0609 7.0609 19.8542 19.8542 21.3884 21.3884 23.0848 23.0848 24.1870 24.1870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2366 0.1837 ( 732 PWs) bands (ev): 3.8021 3.8021 4.0077 4.0077 5.4460 5.4460 5.9674 5.9674 6.4367 6.4367 7.3975 7.3975 19.2783 19.2783 21.7459 21.7459 23.0514 23.0514 23.8513 23.8513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2366 0.3052 ( 744 PWs) bands (ev): 3.7805 3.7805 3.9877 3.9877 5.3869 5.3869 6.0693 6.0693 6.4455 6.4455 8.7925 8.7925 17.5979 17.5979 19.6433 19.6433 22.8567 22.8567 23.8320 23.8320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2366-0.6668 ( 750 PWs) bands (ev): 3.8703 3.8703 3.9907 3.9907 5.4119 5.4119 6.0005 6.0005 6.3517 6.3517 10.6558 10.6558 15.5645 15.5645 17.7204 17.7204 21.6756 21.6756 23.3462 23.3462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2366-0.5453 ( 756 PWs) bands (ev): 3.9113 3.9113 4.0241 4.0241 5.5344 5.5344 5.7953 5.7953 6.3753 6.3753 11.5748 11.5748 14.5813 14.5813 16.9659 16.9659 20.1129 20.1129 22.9512 22.9512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2366-0.4238 ( 749 PWs) bands (ev): 3.8577 3.8577 3.9221 3.9221 5.6115 5.6115 5.8227 5.8227 6.4783 6.4783 10.1321 10.1321 16.0055 16.0055 17.4731 17.4731 18.9852 18.9852 22.7459 22.7459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2366-0.3023 ( 745 PWs) bands (ev): 3.6494 3.6494 3.8520 3.8520 5.7297 5.7297 5.9023 5.9023 6.6117 6.6117 8.5258 8.5258 16.9845 16.9845 18.3077 18.3077 20.1238 20.1238 22.7119 22.7119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3543-0.2109 ( 740 PWs) bands (ev): 3.5287 3.5287 3.8216 3.8216 5.6976 5.6976 6.0454 6.0454 6.6861 6.6861 9.1500 9.1500 15.1050 15.1050 17.8787 17.8787 22.6216 22.6216 23.8213 23.8213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3543-0.0895 ( 740 PWs) bands (ev): 3.7080 3.7080 3.8878 3.8878 5.4616 5.4616 5.9813 5.9813 6.4504 6.4504 8.6452 8.6452 15.9587 15.9587 19.2869 19.2869 22.7877 22.7877 24.0458 24.0458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3543 0.0320 ( 747 PWs) bands (ev): 3.8502 3.8502 4.0077 4.0077 5.3914 5.3914 5.8095 5.8095 6.3276 6.3276 8.5512 8.5512 17.1399 17.1399 20.1297 20.1297 22.1764 22.1764 24.2099 24.2099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3543 0.1535 ( 744 PWs) bands (ev): 3.7805 3.7805 3.9877 3.9877 5.3869 5.3869 6.0693 6.0693 6.4455 6.4455 8.7925 8.7925 17.5979 17.5979 19.6433 19.6433 22.8567 22.8567 23.8320 23.8320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3543 0.2750 ( 751 PWs) bands (ev): 3.7013 3.7013 3.9578 3.9578 5.3095 5.3095 6.1812 6.1812 6.7531 6.7531 9.7671 9.7671 16.3297 16.3297 19.9521 19.9521 21.4064 21.4064 22.9642 22.9642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3543-0.6969 ( 754 PWs) bands (ev): 3.7578 3.7578 3.9607 3.9607 5.3152 5.3152 6.1337 6.1337 6.6975 6.6975 11.4742 11.4742 15.0707 15.0707 17.9713 17.9713 20.0479 20.0479 23.6236 23.6236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3543-0.5754 ( 751 PWs) bands (ev): 3.8467 3.8467 3.9898 3.9898 5.3893 5.3893 5.9603 5.9603 6.5985 6.5985 12.7822 12.7822 14.6143 14.6143 16.1984 16.1984 18.6251 18.6251 24.2136 24.2136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3543-0.4539 ( 748 PWs) bands (ev): 3.8106 3.8106 3.9239 3.9239 5.4738 5.4738 5.9520 5.9520 6.6323 6.6323 11.8046 11.8046 14.6688 14.6688 16.9984 16.9984 17.8937 17.8937 24.0331 24.0331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9871 0.9871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3543-0.3324 ( 744 PWs) bands (ev): 3.6271 3.6271 3.8128 3.8128 5.6576 5.6576 6.0445 6.0445 6.7166 6.7166 10.2808 10.2808 14.7158 14.7158 17.1404 17.1404 20.1160 20.1160 23.8415 23.8415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5873 0.0301 ( 745 PWs) bands (ev): 3.5456 3.5456 3.9010 3.9010 5.6690 5.6690 5.9903 5.9903 6.6111 6.6111 11.0879 11.0879 12.8311 12.8311 16.3872 16.3872 23.0811 23.0811 26.2828 26.2828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5873 0.1516 ( 742 PWs) bands (ev): 3.7036 3.7036 3.9380 3.9380 5.4804 5.4804 6.0069 6.0069 6.4211 6.4211 10.6254 10.6254 13.2225 13.2225 17.7470 17.7470 22.3591 22.3591 26.3834 26.3834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5873 0.2731 ( 749 PWs) bands (ev): 3.9115 3.9115 3.9950 3.9950 5.4056 5.4056 5.8798 5.8798 6.2652 6.2652 10.4427 10.4427 14.3088 14.3088 18.8653 18.8653 20.9757 20.9757 25.2401 25.2401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5873 0.3946 ( 750 PWs) bands (ev): 3.8703 3.8703 3.9907 3.9907 5.4119 5.4119 6.0005 6.0005 6.3517 6.3517 10.6558 10.6558 15.5645 15.5645 17.7204 17.7204 21.6756 21.6756 23.3462 23.3462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5873 0.5161 ( 754 PWs) bands (ev): 3.7578 3.7578 3.9607 3.9607 5.3152 5.3152 6.1337 6.1337 6.6975 6.6975 11.4742 11.4742 15.0707 15.0707 17.9713 17.9713 20.0479 20.0479 23.6236 23.6236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5873-0.4558 ( 751 PWs) bands (ev): 3.7507 3.7507 3.9664 3.9664 5.3312 5.3312 6.1011 6.1011 6.7523 6.7523 12.9706 12.9706 13.7367 13.7367 17.4435 17.4435 19.7595 19.7595 22.6778 22.6778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5873-0.3344 ( 751 PWs) bands (ev): 3.8467 3.8467 3.9898 3.9898 5.3893 5.3893 5.9603 5.9603 6.5985 6.5985 12.7822 12.7822 14.6143 14.6143 16.1984 16.1984 18.6251 18.6251 24.2136 24.2136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5873-0.2129 ( 744 PWs) bands (ev): 3.8621 3.8621 3.9674 3.9674 5.3508 5.3508 5.9772 5.9772 6.5558 6.5558 12.1737 12.1737 14.3038 14.3038 16.0308 16.0308 18.7032 18.7032 26.3031 26.3031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5873-0.0914 ( 745 PWs) bands (ev): 3.6672 3.6672 3.9042 3.9042 5.5178 5.5178 6.0458 6.0458 6.6083 6.6083 11.6245 11.6245 13.3730 13.3730 15.7103 15.7103 20.9973 20.9973 26.4090 26.4090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4696 0.0000 ( 741 PWs) bands (ev): 3.6075 3.6075 4.0314 4.0314 5.6219 5.6219 5.8042 5.8042 6.4577 6.4577 9.8399 9.8399 14.5096 14.5096 15.4008 15.4008 24.1897 24.1897 27.3983 27.3983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4696 0.1215 ( 745 PWs) bands (ev): 3.7419 3.7419 4.0282 4.0282 5.4266 5.4266 5.9374 5.9374 6.3619 6.3619 10.0917 10.0917 14.0062 14.0062 16.4501 16.4501 22.5227 22.5227 27.6727 27.6727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4696 0.2430 ( 747 PWs) bands (ev): 3.9538 3.9538 4.0107 4.0107 5.3912 5.3912 5.8902 5.8902 6.2604 6.2604 10.7191 10.7191 13.9132 13.9132 17.8689 17.8689 20.3561 20.3561 24.9019 24.9019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4696 0.3645 ( 756 PWs) bands (ev): 3.9113 3.9113 4.0241 4.0241 5.5344 5.5344 5.7953 5.7953 6.3753 6.3753 11.5748 11.5748 14.5813 14.5813 16.9659 16.9659 20.1129 20.1129 22.9512 22.9512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4696 0.4860 ( 751 PWs) bands (ev): 3.8467 3.8467 3.9898 3.9898 5.3893 5.3893 5.9603 5.9603 6.5985 6.5985 12.7822 12.7822 14.6143 14.6143 16.1984 16.1984 18.6251 18.6251 24.2136 24.2136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4696-0.4860 ( 751 PWs) bands (ev): 3.8467 3.8467 3.9898 3.9898 5.3893 5.3893 5.9603 5.9603 6.5985 6.5985 12.7822 12.7822 14.6143 14.6143 16.1984 16.1984 18.6251 18.6251 24.2136 24.2136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4696-0.3645 ( 756 PWs) bands (ev): 3.9113 3.9113 4.0241 4.0241 5.5344 5.5344 5.7953 5.7953 6.3753 6.3753 11.5748 11.5748 14.5813 14.5813 16.9659 16.9659 20.1129 20.1129 22.9512 22.9512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4696-0.2430 ( 747 PWs) bands (ev): 3.9538 3.9538 4.0107 4.0107 5.3912 5.3912 5.8902 5.8902 6.2604 6.2604 10.7191 10.7191 13.9132 13.9132 17.8689 17.8689 20.3561 20.3561 24.9019 24.9019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4696-0.1215 ( 745 PWs) bands (ev): 3.7419 3.7419 4.0282 4.0282 5.4266 5.4266 5.9374 5.9374 6.3619 6.3619 10.0917 10.0917 14.0062 14.0062 16.4501 16.4501 22.5227 22.5227 27.6727 27.6727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3519-0.0301 ( 746 PWs) bands (ev): 3.6476 3.6476 4.0048 4.0048 5.4437 5.4437 5.7802 5.7802 6.3539 6.3539 8.3482 8.3482 14.2375 14.2375 18.0881 18.0881 25.4032 25.4032 27.6360 27.6360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3519 0.0914 ( 741 PWs) bands (ev): 3.7772 3.7772 4.0034 4.0034 5.2524 5.2524 5.9612 5.9612 6.2869 6.2869 8.4554 8.4554 15.4992 15.4992 17.0588 17.0588 23.1441 23.1441 27.5631 27.5631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3519 0.2129 ( 747 PWs) bands (ev): 3.9001 3.9001 3.9760 3.9760 5.3267 5.3267 5.9419 5.9419 6.3170 6.3170 9.0285 9.0285 16.1155 16.1155 17.4157 17.4157 20.5254 20.5254 24.5192 24.5192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3519 0.3344 ( 749 PWs) bands (ev): 3.8577 3.8577 3.9221 3.9221 5.6115 5.6115 5.8227 5.8227 6.4783 6.4783 10.1321 10.1321 16.0055 16.0055 17.4731 17.4731 18.9852 18.9852 22.7459 22.7459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3519 0.4558 ( 748 PWs) bands (ev): 3.8106 3.8106 3.9239 3.9239 5.4738 5.4738 5.9520 5.9520 6.6323 6.6323 11.8046 11.8046 14.6688 14.6688 16.9984 16.9984 17.8937 17.8937 24.0331 24.0331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9871 0.9871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3519-0.5161 ( 744 PWs) bands (ev): 3.8621 3.8621 3.9674 3.9674 5.3508 5.3508 5.9772 5.9772 6.5558 6.5558 12.1737 12.1737 14.3038 14.3038 16.0308 16.0308 18.7032 18.7032 26.3031 26.3031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3519-0.3946 ( 747 PWs) bands (ev): 3.9538 3.9538 4.0107 4.0107 5.3912 5.3912 5.8902 5.8902 6.2604 6.2604 10.7191 10.7191 13.9132 13.9132 17.8689 17.8689 20.3561 20.3561 24.9019 24.9019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3519-0.2731 ( 756 PWs) bands (ev): 3.9479 3.9479 4.0081 4.0081 5.4488 5.4488 5.7460 5.7460 6.1505 6.1505 9.5824 9.5824 13.3227 13.3227 20.5052 20.5052 21.7681 21.7681 23.7311 23.7311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3519-0.1516 ( 741 PWs) bands (ev): 3.7556 3.7556 4.0004 4.0004 5.4388 5.4388 5.7617 5.7617 6.2709 6.2709 8.7519 8.7519 13.4438 13.4438 19.5935 19.5935 24.1844 24.1844 25.7041 25.7041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2342-0.0603 ( 744 PWs) bands (ev): 3.5570 3.5570 3.8280 3.8280 5.3954 5.3954 5.8217 5.8217 6.4067 6.4067 7.2670 7.2670 14.1384 14.1384 21.4763 21.4763 25.4292 25.4292 28.9791 28.9792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2342 0.0612 ( 739 PWs) bands (ev): 3.6853 3.6853 3.8799 3.8799 5.1541 5.1541 5.9700 5.9700 6.2893 6.2893 7.3056 7.3056 15.3251 15.3251 20.3373 20.3373 24.0352 24.0352 27.5233 27.5233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2342 0.1827 ( 739 PWs) bands (ev): 3.6920 3.6920 3.9695 3.9695 5.3036 5.3036 5.9681 5.9681 6.3833 6.3833 7.6291 7.6291 16.7202 16.7202 19.4542 19.4542 21.5177 21.5177 24.4198 24.4198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2342 0.3042 ( 745 PWs) bands (ev): 3.6494 3.6494 3.8520 3.8520 5.7297 5.7297 5.9023 5.9023 6.6117 6.6117 8.5258 8.5258 16.9845 16.9845 18.3077 18.3077 20.1238 20.1238 22.7119 22.7119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2342 0.4257 ( 744 PWs) bands (ev): 3.6271 3.6271 3.8128 3.8128 5.6576 5.6576 6.0445 6.0445 6.7166 6.7166 10.2808 10.2808 14.7158 14.7158 17.1404 17.1404 20.1160 20.1160 23.8415 23.8415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2342-0.5463 ( 745 PWs) bands (ev): 3.6672 3.6672 3.9042 3.9042 5.5178 5.5178 6.0458 6.0458 6.6083 6.6083 11.6245 11.6245 13.3730 13.3730 15.7103 15.7103 20.9973 20.9973 26.4090 26.4090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2342-0.4248 ( 745 PWs) bands (ev): 3.7419 3.7419 4.0282 4.0282 5.4266 5.4266 5.9374 5.9374 6.3619 6.3619 10.0917 10.0917 14.0062 14.0062 16.4501 16.4501 22.5227 22.5227 27.6727 27.6727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2342-0.3033 ( 741 PWs) bands (ev): 3.7556 3.7556 4.0004 4.0004 5.4388 5.4388 5.7617 5.7617 6.2709 6.2709 8.7519 8.7519 13.4438 13.4438 19.5935 19.5935 24.1844 24.1844 25.7041 25.7041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2342-0.1818 ( 736 PWs) bands (ev): 3.6249 3.6249 3.8762 3.8762 5.4806 5.4806 5.7417 5.7417 6.3679 6.3679 7.7678 7.7678 13.4703 13.4703 22.4977 22.4977 23.5986 23.5986 26.9517 26.9517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1553-0.1205 ( 744 PWs) bands (ev): 3.4193 3.4193 3.7694 3.7694 5.5097 5.5097 5.9356 5.9356 6.5853 6.5853 8.6261 8.6261 11.4070 11.4070 23.8532 23.8532 25.0453 25.0453 29.2858 29.2858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.1553 0.0010 ( 745 PWs) bands (ev): 3.5230 3.5230 3.8381 3.8381 5.3922 5.3922 5.9072 5.9072 6.4475 6.4475 8.4539 8.4539 12.3665 12.3665 23.0034 23.0034 24.3855 24.3855 28.5891 28.5891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1553 0.1224 ( 743 PWs) bands (ev): 3.5746 3.5746 3.9760 3.9760 5.3698 5.3698 5.9158 5.9158 6.4305 6.4305 8.6355 8.6355 13.7646 13.7646 20.4444 20.4444 23.5133 23.5133 26.8210 26.8210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1553 0.2439 ( 740 PWs) bands (ev): 3.5287 3.5287 3.8216 3.8216 5.6976 5.6976 6.0454 6.0454 6.6861 6.6861 9.1500 9.1500 15.1050 15.1050 17.8787 17.8787 22.6216 22.6216 23.8213 23.8213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1553 0.3654 ( 745 PWs) bands (ev): 3.4780 3.4780 3.6750 3.6750 5.7853 5.7853 6.2106 6.2106 6.9883 6.9883 10.3985 10.3985 14.3761 14.3761 16.9028 16.9028 22.1517 22.1517 22.3313 22.3313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1553-0.6065 ( 742 PWs) bands (ev): 3.4857 3.4857 3.7134 3.7134 5.7718 5.7718 6.1862 6.1862 6.9146 6.9146 12.0664 12.0664 12.6689 12.6689 15.9973 15.9973 22.2856 22.2856 23.5557 23.5557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1553-0.4850 ( 745 PWs) bands (ev): 3.5456 3.5456 3.9010 3.9010 5.6690 5.6690 5.9903 5.9903 6.6111 6.6111 11.0879 11.0879 12.8311 12.8311 16.3872 16.3872 23.0811 23.0811 26.2828 26.2828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1553-0.3635 ( 747 PWs) bands (ev): 3.5905 3.5905 3.9858 3.9858 5.4352 5.4352 5.9020 5.9020 6.4365 6.4365 10.3077 10.3077 11.6292 11.6292 19.0343 19.0343 24.1203 24.1203 27.6533 27.6533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.1553-0.2420 ( 745 PWs) bands (ev): 3.5192 3.5192 3.8219 3.8219 5.4642 5.4642 5.9251 5.9251 6.4963 6.4963 9.4211 9.4211 11.0670 11.0670 22.0466 22.0466 24.6596 24.6596 28.4592 28.4592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.0376-0.1507 ( 745 PWs) bands (ev): 3.5230 3.5230 3.8381 3.8381 5.3922 5.3922 5.9072 5.9072 6.4475 6.4475 8.4539 8.4539 12.3665 12.3665 23.0034 23.0034 24.3855 24.3855 28.5891 28.5891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0376-0.0292 ( 743 PWs) bands (ev): 3.6414 3.6414 3.8826 3.8826 5.3889 5.3889 5.7517 5.7517 6.2346 6.2346 8.1806 8.1806 13.2233 13.2233 24.0266 24.0266 25.3398 25.3398 26.9628 26.9628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0376 0.0923 ( 742 PWs) bands (ev): 3.7472 3.7472 3.9988 3.9988 5.3365 5.3365 5.7591 5.7591 6.1411 6.1411 8.2597 8.2597 14.5457 14.5457 22.0673 22.0673 24.5252 24.5252 26.5795 26.5795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0376 0.2138 ( 740 PWs) bands (ev): 3.7080 3.7080 3.8878 3.8878 5.4616 5.4616 5.9813 5.9813 6.4504 6.4504 8.6452 8.6452 15.9587 15.9587 19.2869 19.2869 22.7877 22.7877 24.0458 24.0458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0376 0.3353 ( 740 PWs) bands (ev): 3.6299 3.6299 3.7565 3.7565 5.5708 5.5708 6.0842 6.0842 6.8607 6.8607 9.7814 9.7814 15.6802 15.6802 17.6150 17.6150 21.5570 21.5570 22.5105 22.5105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0376-0.6367 ( 744 PWs) bands (ev): 3.6225 3.6225 3.7602 3.7602 5.6075 5.6075 6.1209 6.1209 6.8316 6.8316 11.6386 11.6386 13.5666 13.5666 16.4589 16.4589 20.9605 20.9605 23.6979 23.6979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0376-0.5152 ( 745 PWs) bands (ev): 3.6672 3.6672 3.9042 3.9042 5.5178 5.5178 6.0458 6.0458 6.6083 6.6083 11.6245 11.6245 13.3730 13.3730 15.7103 15.7103 20.9973 20.9973 26.4090 26.4090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0376-0.3937 ( 744 PWs) bands (ev): 3.7113 3.7113 3.9801 3.9801 5.2944 5.2944 6.0380 6.0380 6.4305 6.4305 10.3673 10.3673 12.7047 12.7047 17.8253 17.8253 21.5689 21.5689 29.3540 29.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0376-0.2722 ( 742 PWs) bands (ev): 3.6485 3.6485 3.8533 3.8533 5.2971 5.2971 6.0336 6.0336 6.4218 6.4218 9.2798 9.2798 12.1616 12.1616 20.7303 20.7303 22.5630 22.5630 29.6876 29.6876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0801-0.1808 ( 743 PWs) bands (ev): 3.5746 3.5746 3.9760 3.9760 5.3698 5.3698 5.9158 5.9158 6.4305 6.4305 8.6355 8.6355 13.7646 13.7646 20.4444 20.4444 23.5133 23.5133 26.8210 26.8210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0801-0.0593 ( 742 PWs) bands (ev): 3.7472 3.7472 3.9988 3.9988 5.3365 5.3365 5.7591 5.7591 6.1411 6.1411 8.2597 8.2597 14.5457 14.5457 22.0673 22.0673 24.5252 24.5252 26.5795 26.5795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0801 0.0622 ( 747 PWs) bands (ev): 3.9354 3.9354 4.0259 4.0259 5.4166 5.4166 5.6399 5.6399 5.9601 5.9601 8.2405 8.2405 15.7977 15.7977 22.0310 22.0310 24.4189 24.4189 24.8847 24.8847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0801 0.1837 ( 747 PWs) bands (ev): 3.8502 3.8502 4.0077 4.0077 5.3914 5.3914 5.8095 5.8095 6.3276 6.3276 8.5512 8.5512 17.1399 17.1399 20.1297 20.1297 22.1764 22.1764 24.2099 24.2099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0801 0.3052 ( 749 PWs) bands (ev): 3.7407 3.7407 3.9666 3.9666 5.3746 5.3746 5.8911 5.8911 6.7543 6.7543 9.6196 9.6196 16.8717 16.8717 18.8736 18.8736 20.3847 20.3847 22.6682 22.6682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0801-0.6668 ( 746 PWs) bands (ev): 3.7668 3.7668 3.9426 3.9426 5.3928 5.3928 5.9573 5.9573 6.7234 6.7234 11.3900 11.3900 14.9150 14.9150 17.4698 17.4698 19.2364 19.2364 23.8640 23.8640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0801-0.5453 ( 744 PWs) bands (ev): 3.8621 3.8621 3.9674 3.9674 5.3508 5.3508 5.9772 5.9772 6.5558 6.5558 12.1737 12.1737 14.3038 14.3038 16.0308 16.0308 18.7032 18.7032 26.3031 26.3031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0801-0.4238 ( 742 PWs) bands (ev): 3.8536 3.8536 3.9825 3.9825 5.2660 5.2660 6.0137 6.0137 6.4814 6.4814 10.8325 10.8325 14.2102 14.2102 17.0849 17.0849 19.0224 19.0224 27.0189 27.0189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0801-0.3023 ( 741 PWs) bands (ev): 3.6755 3.6755 3.9595 3.9595 5.3145 5.3145 6.0445 6.0445 6.4771 6.4771 9.5435 9.5435 13.6502 13.6502 18.9663 18.9663 20.7518 20.7518 26.7771 26.7771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1978-0.2109 ( 740 PWs) bands (ev): 3.5287 3.5287 3.8216 3.8216 5.6976 5.6976 6.0454 6.0454 6.6861 6.6861 9.1500 9.1500 15.1050 15.1050 17.8787 17.8787 22.6216 22.6216 23.8213 23.8213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1978-0.0895 ( 740 PWs) bands (ev): 3.7080 3.7080 3.8878 3.8878 5.4616 5.4616 5.9813 5.9813 6.4504 6.4504 8.6452 8.6452 15.9587 15.9587 19.2869 19.2869 22.7877 22.7877 24.0458 24.0458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1978 0.0320 ( 747 PWs) bands (ev): 3.8502 3.8502 4.0077 4.0077 5.3914 5.3914 5.8095 5.8095 6.3276 6.3276 8.5512 8.5512 17.1399 17.1399 20.1297 20.1297 22.1764 22.1764 24.2099 24.2099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1978 0.1535 ( 744 PWs) bands (ev): 3.7805 3.7805 3.9877 3.9877 5.3869 5.3869 6.0693 6.0693 6.4455 6.4455 8.7925 8.7925 17.5979 17.5979 19.6433 19.6433 22.8567 22.8567 23.8320 23.8320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1978 0.2750 ( 751 PWs) bands (ev): 3.7013 3.7013 3.9578 3.9578 5.3095 5.3095 6.1812 6.1812 6.7531 6.7531 9.7671 9.7671 16.3297 16.3297 19.9521 19.9521 21.4064 21.4064 22.9642 22.9642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1978-0.6969 ( 754 PWs) bands (ev): 3.7578 3.7578 3.9607 3.9607 5.3152 5.3152 6.1337 6.1337 6.6975 6.6975 11.4742 11.4742 15.0707 15.0707 17.9713 17.9713 20.0479 20.0479 23.6236 23.6236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1978-0.5754 ( 751 PWs) bands (ev): 3.8467 3.8467 3.9898 3.9898 5.3893 5.3893 5.9603 5.9603 6.5985 6.5985 12.7822 12.7822 14.6143 14.6143 16.1984 16.1984 18.6251 18.6251 24.2136 24.2136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1978-0.4539 ( 748 PWs) bands (ev): 3.8106 3.8106 3.9239 3.9239 5.4738 5.4738 5.9520 5.9520 6.6323 6.6323 11.8046 11.8046 14.6688 14.6688 16.9984 16.9984 17.8937 17.8937 24.0331 24.0331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9871 0.9871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1978-0.3324 ( 744 PWs) bands (ev): 3.6271 3.6271 3.8128 3.8128 5.6576 5.6576 6.0445 6.0445 6.7166 6.7166 10.2808 10.2808 14.7158 14.7158 17.1404 17.1404 20.1160 20.1160 23.8415 23.8415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3155-0.2411 ( 745 PWs) bands (ev): 3.4780 3.4780 3.6750 3.6750 5.7853 5.7853 6.2106 6.2106 6.9883 6.9883 10.3985 10.3985 14.3761 14.3761 16.9028 16.9028 22.1517 22.1517 22.3313 22.3313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3155-0.1196 ( 740 PWs) bands (ev): 3.6299 3.6299 3.7565 3.7565 5.5708 5.5708 6.0842 6.0842 6.8607 6.8607 9.7814 9.7814 15.6802 15.6802 17.6150 17.6150 21.5570 21.5570 22.5105 22.5105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3155 0.0019 ( 749 PWs) bands (ev): 3.7407 3.7407 3.9666 3.9666 5.3746 5.3746 5.8911 5.8911 6.7543 6.7543 9.6196 9.6196 16.8717 16.8717 18.8736 18.8736 20.3847 20.3847 22.6682 22.6682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3155 0.1234 ( 751 PWs) bands (ev): 3.7013 3.7013 3.9578 3.9578 5.3095 5.3095 6.1812 6.1812 6.7531 6.7531 9.7671 9.7671 16.3297 16.3297 19.9521 19.9521 21.4064 21.4064 22.9642 22.9642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3155 0.2449 ( 761 PWs) bands (ev): 3.6108 3.6108 3.9117 3.9117 5.2350 5.2350 6.4996 6.4996 6.8805 6.8805 10.4830 10.4830 14.9121 14.9121 20.5840 20.5840 22.2750 22.2750 23.1465 23.1465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3155-0.7271 ( 753 PWs) bands (ev): 3.6527 3.6527 3.9167 3.9167 5.2342 5.2342 6.4600 6.4600 6.8094 6.8094 11.9129 11.9129 13.8095 13.8095 19.3190 19.3190 21.3197 21.3197 22.9369 22.9369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0260 0.0260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3155-0.6056 ( 751 PWs) bands (ev): 3.7507 3.7507 3.9664 3.9664 5.3312 5.3312 6.1011 6.1011 6.7523 6.7523 12.9706 12.9706 13.7367 13.7367 17.4435 17.4435 19.7595 19.7595 22.6778 22.6778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3155-0.4841 ( 749 PWs) bands (ev): 3.7215 3.7215 3.9098 3.9098 5.4870 5.4870 5.9679 5.9679 6.8134 6.8134 13.0019 13.0019 13.3298 13.3298 17.5938 17.5938 18.5046 18.5046 22.4977 22.4977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3155-0.3626 ( 743 PWs) bands (ev): 3.5886 3.5886 3.7020 3.7020 5.7132 5.7132 6.1361 6.1361 6.9361 6.9361 11.6703 11.6703 13.4779 13.4779 17.0770 17.0770 20.2232 20.2232 22.4006 22.4006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.6261 0.0000 ( 742 PWs) bands (ev): 3.4857 3.4857 3.7134 3.7134 5.7718 5.7718 6.1862 6.1862 6.9146 6.9146 12.0664 12.0664 12.6689 12.6689 15.9973 15.9973 22.2856 22.2856 23.5557 23.5557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.6261 0.1215 ( 744 PWs) bands (ev): 3.6225 3.6225 3.7602 3.7602 5.6075 5.6075 6.1209 6.1209 6.8316 6.8316 11.6386 11.6386 13.5666 13.5666 16.4589 16.4589 20.9605 20.9605 23.6979 23.6979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.6261 0.2430 ( 746 PWs) bands (ev): 3.7668 3.7668 3.9426 3.9426 5.3928 5.3928 5.9573 5.9573 6.7234 6.7234 11.3900 11.3900 14.9150 14.9150 17.4698 17.4698 19.2364 19.2364 23.8640 23.8640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.6261 0.3645 ( 754 PWs) bands (ev): 3.7578 3.7578 3.9607 3.9607 5.3152 5.3152 6.1337 6.1337 6.6975 6.6975 11.4742 11.4742 15.0707 15.0707 17.9713 17.9713 20.0479 20.0479 23.6236 23.6236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.6261 0.4860 ( 753 PWs) bands (ev): 3.6527 3.6527 3.9167 3.9167 5.2342 5.2342 6.4600 6.4600 6.8094 6.8094 11.9129 11.9129 13.8095 13.8095 19.3190 19.3190 21.3197 21.3197 22.9369 22.9369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0260 0.0260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.6261-0.4860 ( 753 PWs) bands (ev): 3.6527 3.6527 3.9167 3.9167 5.2342 5.2342 6.4600 6.4600 6.8094 6.8094 11.9129 11.9129 13.8095 13.8095 19.3190 19.3190 21.3197 21.3197 22.9369 22.9369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0260 0.0260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.6261-0.3645 ( 754 PWs) bands (ev): 3.7578 3.7578 3.9607 3.9607 5.3152 5.3152 6.1337 6.1337 6.6975 6.6975 11.4742 11.4742 15.0707 15.0707 17.9713 17.9713 20.0479 20.0479 23.6236 23.6236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.6261-0.2430 ( 746 PWs) bands (ev): 3.7668 3.7668 3.9426 3.9426 5.3928 5.3928 5.9573 5.9573 6.7234 6.7234 11.3900 11.3900 14.9150 14.9150 17.4698 17.4698 19.2364 19.2364 23.8640 23.8640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.6261-0.1215 ( 744 PWs) bands (ev): 3.6225 3.6225 3.7602 3.7602 5.6075 5.6075 6.1209 6.1209 6.8316 6.8316 11.6386 11.6386 13.5666 13.5666 16.4589 16.4589 20.9605 20.9605 23.6979 23.6979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5084-0.0301 ( 745 PWs) bands (ev): 3.5456 3.5456 3.9010 3.9010 5.6690 5.6690 5.9903 5.9903 6.6111 6.6111 11.0879 11.0879 12.8311 12.8311 16.3872 16.3872 23.0811 23.0811 26.2828 26.2828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5084 0.0914 ( 745 PWs) bands (ev): 3.6672 3.6672 3.9042 3.9042 5.5178 5.5178 6.0458 6.0458 6.6083 6.6083 11.6245 11.6245 13.3730 13.3730 15.7103 15.7103 20.9973 20.9973 26.4090 26.4090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5084 0.2129 ( 744 PWs) bands (ev): 3.8621 3.8621 3.9674 3.9674 5.3508 5.3508 5.9772 5.9772 6.5558 6.5558 12.1737 12.1737 14.3038 14.3038 16.0308 16.0308 18.7032 18.7032 26.3031 26.3031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5084 0.3344 ( 751 PWs) bands (ev): 3.8467 3.8467 3.9898 3.9898 5.3893 5.3893 5.9603 5.9603 6.5985 6.5985 12.7822 12.7822 14.6143 14.6143 16.1984 16.1984 18.6251 18.6251 24.2136 24.2136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5084 0.4558 ( 751 PWs) bands (ev): 3.7507 3.7507 3.9664 3.9664 5.3312 5.3312 6.1011 6.1011 6.7523 6.7523 12.9706 12.9706 13.7367 13.7367 17.4435 17.4435 19.7595 19.7595 22.6778 22.6778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5084-0.5161 ( 754 PWs) bands (ev): 3.7578 3.7578 3.9607 3.9607 5.3152 5.3152 6.1337 6.1337 6.6975 6.6975 11.4742 11.4742 15.0707 15.0707 17.9713 17.9713 20.0479 20.0479 23.6236 23.6236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5084-0.3946 ( 750 PWs) bands (ev): 3.8703 3.8703 3.9907 3.9907 5.4119 5.4119 6.0005 6.0005 6.3517 6.3517 10.6558 10.6558 15.5645 15.5645 17.7204 17.7204 21.6756 21.6756 23.3462 23.3462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5084-0.2731 ( 749 PWs) bands (ev): 3.9115 3.9115 3.9950 3.9950 5.4056 5.4056 5.8798 5.8798 6.2652 6.2652 10.4427 10.4427 14.3088 14.3088 18.8653 18.8653 20.9757 20.9757 25.2401 25.2401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5084-0.1516 ( 742 PWs) bands (ev): 3.7036 3.7036 3.9380 3.9380 5.4804 5.4804 6.0069 6.0069 6.4211 6.4211 10.6254 10.6254 13.2225 13.2225 17.7470 17.7470 22.3591 22.3591 26.3834 26.3834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3907-0.0603 ( 747 PWs) bands (ev): 3.5905 3.5905 3.9858 3.9858 5.4352 5.4352 5.9020 5.9020 6.4365 6.4365 10.3077 10.3077 11.6292 11.6292 19.0343 19.0343 24.1203 24.1203 27.6533 27.6533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.3907 0.0612 ( 744 PWs) bands (ev): 3.7113 3.7113 3.9801 3.9801 5.2944 5.2944 6.0380 6.0380 6.4305 6.4305 10.3673 10.3673 12.7047 12.7047 17.8253 17.8253 21.5689 21.5689 29.3540 29.3541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3907 0.1827 ( 742 PWs) bands (ev): 3.8536 3.8536 3.9825 3.9825 5.2660 5.2660 6.0137 6.0137 6.4814 6.4814 10.8325 10.8325 14.2102 14.2102 17.0849 17.0849 19.0224 19.0224 27.0189 27.0189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3907 0.3042 ( 748 PWs) bands (ev): 3.8106 3.8106 3.9239 3.9239 5.4738 5.4738 5.9520 5.9520 6.6323 6.6323 11.8046 11.8046 14.6688 14.6688 16.9984 16.9984 17.8937 17.8937 24.0331 24.0331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9871 0.9871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3907 0.4257 ( 749 PWs) bands (ev): 3.7215 3.7215 3.9098 3.9098 5.4870 5.4870 5.9679 5.9679 6.8134 6.8134 13.0019 13.0019 13.3298 13.3298 17.5938 17.5938 18.5046 18.5046 22.4977 22.4977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3907-0.5463 ( 746 PWs) bands (ev): 3.7668 3.7668 3.9426 3.9426 5.3928 5.3928 5.9573 5.9573 6.7234 6.7234 11.3900 11.3900 14.9150 14.9150 17.4698 17.4698 19.2364 19.2364 23.8640 23.8640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3907-0.4248 ( 749 PWs) bands (ev): 3.9115 3.9115 3.9950 3.9950 5.4056 5.4056 5.8798 5.8798 6.2652 6.2652 10.4427 10.4427 14.3088 14.3088 18.8653 18.8653 20.9757 20.9757 25.2401 25.2401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3907-0.3033 ( 756 PWs) bands (ev): 3.9437 3.9437 4.0129 4.0129 5.5201 5.5201 5.6711 5.6711 6.0488 6.0488 10.1331 10.1331 12.8385 12.8385 21.0812 21.0812 22.8782 22.8782 24.0656 24.0656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3907-0.1818 ( 748 PWs) bands (ev): 3.7297 3.7297 3.9968 3.9968 5.4471 5.4471 5.7935 5.7935 6.2441 6.2441 10.2138 10.2138 11.7262 11.7262 20.6052 20.6052 24.0791 24.0791 26.0928 26.0928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.2730-0.0904 ( 745 PWs) bands (ev): 3.5192 3.5192 3.8219 3.8219 5.4642 5.4642 5.9251 5.9251 6.4963 6.4963 9.4211 9.4211 11.0670 11.0670 22.0466 22.0466 24.6596 24.6596 28.4592 28.4592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.2730 0.0311 ( 742 PWs) bands (ev): 3.6485 3.6485 3.8533 3.8533 5.2971 5.2971 6.0336 6.0336 6.4218 6.4218 9.2798 9.2798 12.1616 12.1616 20.7303 20.7303 22.5630 22.5630 29.6876 29.6876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2730 0.1526 ( 741 PWs) bands (ev): 3.6755 3.6755 3.9595 3.9595 5.3145 5.3145 6.0445 6.0445 6.4771 6.4771 9.5435 9.5435 13.6502 13.6502 18.9663 18.9663 20.7518 20.7518 26.7771 26.7771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2730 0.2741 ( 744 PWs) bands (ev): 3.6271 3.6271 3.8128 3.8128 5.6576 5.6576 6.0445 6.0445 6.7166 6.7166 10.2808 10.2808 14.7158 14.7158 17.1404 17.1404 20.1160 20.1160 23.8415 23.8415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2730 0.3956 ( 743 PWs) bands (ev): 3.5886 3.5886 3.7020 3.7020 5.7132 5.7132 6.1361 6.1361 6.9361 6.9361 11.6703 11.6703 13.4779 13.4779 17.0770 17.0770 20.2232 20.2232 22.4006 22.4006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2730-0.5764 ( 744 PWs) bands (ev): 3.6225 3.6225 3.7602 3.7602 5.6075 5.6075 6.1209 6.1209 6.8316 6.8316 11.6386 11.6386 13.5666 13.5666 16.4589 16.4589 20.9605 20.9605 23.6979 23.6979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2730-0.4549 ( 742 PWs) bands (ev): 3.7036 3.7036 3.9380 3.9380 5.4804 5.4804 6.0069 6.0069 6.4211 6.4211 10.6254 10.6254 13.2225 13.2225 17.7470 17.7470 22.3591 22.3591 26.3834 26.3834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2730-0.3334 ( 748 PWs) bands (ev): 3.7297 3.7297 3.9968 3.9968 5.4471 5.4471 5.7935 5.7935 6.2441 6.2441 10.2138 10.2138 11.7262 11.7262 20.6052 20.6052 24.0791 24.0791 26.0928 26.0928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.2730-0.2119 ( 746 PWs) bands (ev): 3.6078 3.6078 3.8708 3.8708 5.4920 5.4920 5.8232 5.8232 6.3664 6.3664 9.9929 9.9929 10.7077 10.7077 23.0608 23.0608 24.1808 24.1808 26.6741 26.6741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.8636 ev ! total energy = -99.66277934 Ry Harris-Foulkes estimate = -99.66277934 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -5.35669254 Ry hartree contribution = 14.48933602 Ry xc contribution = -31.98955604 Ry ewald contribution = -76.80586251 Ry smearing contrib. (-TS) = -0.00000427 Ry convergence has been achieved in 8 iterations Writing output data file Hg.save init_run : 1.43s CPU 1.62s WALL ( 1 calls) electrons : 59.64s CPU 62.29s WALL ( 1 calls) Called by init_run: wfcinit : 1.34s CPU 1.45s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 51.67s CPU 54.02s WALL ( 9 calls) sum_band : 7.79s CPU 7.96s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.14s CPU 0.16s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.08s WALL ( 6935 calls) cegterg : 50.78s CPU 52.35s WALL ( 3285 calls) Called by sum_band: sum_band:bec : 3.17s CPU 3.20s WALL ( 3285 calls) addusdens : 0.09s CPU 0.09s WALL ( 9 calls) Called by *egterg: h_psi : 24.10s CPU 24.91s WALL ( 13475 calls) s_psi : 0.71s CPU 0.78s WALL ( 13475 calls) g_psi : 0.04s CPU 0.04s WALL ( 9825 calls) cdiaghg : 23.14s CPU 23.74s WALL ( 12745 calls) cegterg:over : 1.28s CPU 1.30s WALL ( 9825 calls) cegterg:upda : 0.93s CPU 0.99s WALL ( 9825 calls) cegterg:last : 0.41s CPU 0.45s WALL ( 3392 calls) cdiaghg:chol : 1.25s CPU 1.33s WALL ( 12745 calls) cdiaghg:inve : 0.30s CPU 0.29s WALL ( 12745 calls) cdiaghg:para : 1.61s CPU 1.76s WALL ( 25490 calls) Called by h_psi: h_psi:vloc : 22.25s CPU 22.88s WALL ( 13475 calls) h_psi:vnl : 1.81s CPU 1.99s WALL ( 13475 calls) add_vuspsi : 0.95s CPU 1.07s WALL ( 13475 calls) General routines calbec : 1.05s CPU 1.14s WALL ( 16760 calls) fft : 0.05s CPU 0.04s WALL ( 273 calls) ffts : 0.00s CPU 0.00s WALL ( 72 calls) fftw : 23.90s CPU 24.67s WALL ( 904448 calls) interpolate : 0.02s CPU 0.01s WALL ( 72 calls) Parallel routines fft_scatter : 15.14s CPU 15.61s WALL ( 904793 calls) PWSCF : 1m 5.84s CPU 1m14.98s WALL This run was terminated on: 19:32:17 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=