Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:45:33 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 57 33 10 1221 530 99 Max 58 34 11 1223 548 101 Sum 2059 1203 391 43965 19493 3613 bravais-lattice index = 14 lattice parameter (alat) = 12.6330 a.u. unit-cell volume = 445.8593 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 12.632973 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.866215 celldm(5)= 0.866215 celldm(6)= 0.866215 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.866215 0.499671 0.000000 ) a(3) = ( 0.866215 0.231925 0.442585 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.733571 -1.048738 ) b(2) = ( 0.000000 2.001317 -1.048738 ) b(3) = ( 0.000000 0.000000 2.259452 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 O 6.00 15.99940 O( 1.00) Tl 13.00 204.38330 Tl( 1.00) Rb 9.00 85.46780 Rb( 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= 260 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.2824315), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.5648629), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.8472944), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -1.1297258), wk = 0.0019531 k( 6) = ( 0.0000000 0.2501646 -0.1310923), wk = 0.0039062 k( 7) = ( 0.0000000 0.2501646 0.1513392), wk = 0.0039062 k( 8) = ( 0.0000000 0.2501646 0.4337706), wk = 0.0039062 k( 9) = ( 0.0000000 0.2501646 0.7162021), wk = 0.0039062 k( 10) = ( 0.0000000 0.2501646 -1.2608181), wk = 0.0039062 k( 11) = ( 0.0000000 0.2501646 -0.9783867), wk = 0.0039062 k( 12) = ( 0.0000000 0.2501646 -0.6959552), wk = 0.0039062 k( 13) = ( 0.0000000 0.2501646 -0.4135237), wk = 0.0039062 k( 14) = ( 0.0000000 0.5003292 -0.2621846), wk = 0.0039062 k( 15) = ( 0.0000000 0.5003292 0.0202469), wk = 0.0039062 k( 16) = ( 0.0000000 0.5003292 0.3026783), wk = 0.0039062 k( 17) = ( 0.0000000 0.5003292 0.5851098), wk = 0.0039062 k( 18) = ( 0.0000000 0.5003292 -1.3919104), wk = 0.0039062 k( 19) = ( 0.0000000 0.5003292 -1.1094790), wk = 0.0039062 k( 20) = ( 0.0000000 0.5003292 -0.8270475), wk = 0.0039062 k( 21) = ( 0.0000000 0.5003292 -0.5446160), wk = 0.0039062 k( 22) = ( 0.0000000 0.7504939 -0.3932769), wk = 0.0039062 k( 23) = ( 0.0000000 0.7504939 -0.1108454), wk = 0.0039062 k( 24) = ( 0.0000000 0.7504939 0.1715860), wk = 0.0039062 k( 25) = ( 0.0000000 0.7504939 0.4540175), wk = 0.0039062 k( 26) = ( 0.0000000 0.7504939 -1.5230027), wk = 0.0039062 k( 27) = ( 0.0000000 0.7504939 -1.2405712), wk = 0.0039062 k( 28) = ( 0.0000000 0.7504939 -0.9581398), wk = 0.0039062 k( 29) = ( 0.0000000 0.7504939 -0.6757083), wk = 0.0039062 k( 30) = ( 0.0000000 -1.0006585 0.5243692), wk = 0.0019531 k( 31) = ( 0.0000000 -1.0006585 0.8068006), wk = 0.0039062 k( 32) = ( 0.0000000 -1.0006585 1.0892321), wk = 0.0039062 k( 33) = ( 0.0000000 -1.0006585 1.3716635), wk = 0.0039062 k( 34) = ( 0.0000000 -1.0006585 -0.6053566), wk = 0.0019531 k( 35) = ( 0.1250000 -0.2166964 -0.1310923), wk = 0.0039062 k( 36) = ( 0.1250000 -0.2166964 0.1513392), wk = 0.0039062 k( 37) = ( 0.1250000 -0.2166964 0.4337706), wk = 0.0039062 k( 38) = ( 0.1250000 -0.2166964 0.7162021), wk = 0.0039062 k( 39) = ( 0.1250000 -0.2166964 -1.2608181), wk = 0.0039062 k( 40) = ( 0.1250000 -0.2166964 -0.9783867), wk = 0.0039062 k( 41) = ( 0.1250000 -0.2166964 -0.6959552), wk = 0.0039062 k( 42) = ( 0.1250000 -0.2166964 -0.4135237), wk = 0.0039062 k( 43) = ( 0.1250000 0.0334682 -0.2621846), wk = 0.0039062 k( 44) = ( 0.1250000 0.0334682 0.0202469), wk = 0.0039062 k( 45) = ( 0.1250000 0.0334682 0.3026783), wk = 0.0039062 k( 46) = ( 0.1250000 0.0334682 0.5851098), wk = 0.0039062 k( 47) = ( 0.1250000 0.0334682 -1.3919104), wk = 0.0039062 k( 48) = ( 0.1250000 0.0334682 -1.1094790), wk = 0.0039062 k( 49) = ( 0.1250000 0.0334682 -0.8270475), wk = 0.0039062 k( 50) = ( 0.1250000 0.0334682 -0.5446160), wk = 0.0039062 k( 51) = ( 0.1250000 0.2836328 -0.3932769), wk = 0.0039062 k( 52) = ( 0.1250000 0.2836328 -0.1108454), wk = 0.0039062 k( 53) = ( 0.1250000 0.2836328 0.1715860), wk = 0.0039062 k( 54) = ( 0.1250000 0.2836328 0.4540175), wk = 0.0039062 k( 55) = ( 0.1250000 0.2836328 -1.5230027), wk = 0.0039062 k( 56) = ( 0.1250000 0.2836328 -1.2405712), wk = 0.0039062 k( 57) = ( 0.1250000 0.2836328 -0.9581398), wk = 0.0039062 k( 58) = ( 0.1250000 0.2836328 -0.6757083), wk = 0.0039062 k( 59) = ( 0.1250000 0.5337974 -0.5243692), wk = 0.0039062 k( 60) = ( 0.1250000 0.5337974 -0.2419377), wk = 0.0039062 k( 61) = ( 0.1250000 0.5337974 0.0404937), wk = 0.0039062 k( 62) = ( 0.1250000 0.5337974 0.3229252), wk = 0.0039062 k( 63) = ( 0.1250000 0.5337974 -1.6540950), wk = 0.0039062 k( 64) = ( 0.1250000 0.5337974 -1.3716635), wk = 0.0039062 k( 65) = ( 0.1250000 0.5337974 -1.0892321), wk = 0.0039062 k( 66) = ( 0.1250000 0.5337974 -0.8068006), wk = 0.0039062 k( 67) = ( 0.1250000 -1.2173549 0.3932769), wk = 0.0039062 k( 68) = ( 0.1250000 -1.2173549 0.6757083), wk = 0.0039062 k( 69) = ( 0.1250000 -1.2173549 0.9581398), wk = 0.0039062 k( 70) = ( 0.1250000 -1.2173549 1.2405712), wk = 0.0039062 k( 71) = ( 0.1250000 -1.2173549 -0.7364489), wk = 0.0039062 k( 72) = ( 0.1250000 -1.2173549 -0.4540175), wk = 0.0039062 k( 73) = ( 0.1250000 -1.2173549 -0.1715860), wk = 0.0039062 k( 74) = ( 0.1250000 -1.2173549 0.1108454), wk = 0.0039062 k( 75) = ( 0.1250000 -0.9671903 0.2621846), wk = 0.0039062 k( 76) = ( 0.1250000 -0.9671903 0.5446160), wk = 0.0039062 k( 77) = ( 0.1250000 -0.9671903 0.8270475), wk = 0.0039062 k( 78) = ( 0.1250000 -0.9671903 1.1094790), wk = 0.0039062 k( 79) = ( 0.1250000 -0.9671903 -0.8675412), wk = 0.0039062 k( 80) = ( 0.1250000 -0.9671903 -0.5851098), wk = 0.0039062 k( 81) = ( 0.1250000 -0.9671903 -0.3026783), wk = 0.0039062 k( 82) = ( 0.1250000 -0.9671903 -0.0202469), wk = 0.0039062 k( 83) = ( 0.1250000 -0.7170257 0.1310923), wk = 0.0039062 k( 84) = ( 0.1250000 -0.7170257 0.4135237), wk = 0.0039062 k( 85) = ( 0.1250000 -0.7170257 0.6959552), wk = 0.0039062 k( 86) = ( 0.1250000 -0.7170257 0.9783867), wk = 0.0039062 k( 87) = ( 0.1250000 -0.7170257 -0.9986335), wk = 0.0039062 k( 88) = ( 0.1250000 -0.7170257 -0.7162021), wk = 0.0039062 k( 89) = ( 0.1250000 -0.7170257 -0.4337706), wk = 0.0039062 k( 90) = ( 0.1250000 -0.7170257 -0.1513392), wk = 0.0039062 k( 91) = ( 0.1250000 -0.4668610 0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.4668610 0.2824315), wk = 0.0039062 k( 93) = ( 0.1250000 -0.4668610 0.5648629), wk = 0.0039062 k( 94) = ( 0.1250000 -0.4668610 0.8472944), wk = 0.0039062 k( 95) = ( 0.1250000 -0.4668610 -1.1297258), wk = 0.0039062 k( 96) = ( 0.1250000 -0.4668610 -0.8472944), wk = 0.0039062 k( 97) = ( 0.1250000 -0.4668610 -0.5648629), wk = 0.0039062 k( 98) = ( 0.1250000 -0.4668610 -0.2824315), wk = 0.0039062 k( 99) = ( 0.2500000 -0.4333928 -0.2621846), wk = 0.0039062 k( 100) = ( 0.2500000 -0.4333928 0.0202469), wk = 0.0039062 k( 101) = ( 0.2500000 -0.4333928 0.3026783), wk = 0.0039062 k( 102) = ( 0.2500000 -0.4333928 0.5851098), wk = 0.0039062 k( 103) = ( 0.2500000 -0.4333928 -1.3919104), wk = 0.0039062 k( 104) = ( 0.2500000 -0.4333928 -1.1094790), wk = 0.0039062 k( 105) = ( 0.2500000 -0.4333928 -0.8270475), wk = 0.0039062 k( 106) = ( 0.2500000 -0.4333928 -0.5446160), wk = 0.0039062 k( 107) = ( 0.2500000 -0.1832282 -0.3932769), wk = 0.0039062 k( 108) = ( 0.2500000 -0.1832282 -0.1108454), wk = 0.0039062 k( 109) = ( 0.2500000 -0.1832282 0.1715860), wk = 0.0039062 k( 110) = ( 0.2500000 -0.1832282 0.4540175), wk = 0.0039062 k( 111) = ( 0.2500000 -0.1832282 -1.5230027), wk = 0.0039062 k( 112) = ( 0.2500000 -0.1832282 -1.2405712), wk = 0.0039062 k( 113) = ( 0.2500000 -0.1832282 -0.9581398), wk = 0.0039062 k( 114) = ( 0.2500000 -0.1832282 -0.6757083), wk = 0.0039062 k( 115) = ( 0.2500000 0.0669364 -0.5243692), wk = 0.0039062 k( 116) = ( 0.2500000 0.0669364 -0.2419377), wk = 0.0039062 k( 117) = ( 0.2500000 0.0669364 0.0404937), wk = 0.0039062 k( 118) = ( 0.2500000 0.0669364 0.3229252), wk = 0.0039062 k( 119) = ( 0.2500000 0.0669364 -1.6540950), wk = 0.0039062 k( 120) = ( 0.2500000 0.0669364 -1.3716635), wk = 0.0039062 k( 121) = ( 0.2500000 0.0669364 -1.0892321), wk = 0.0039062 k( 122) = ( 0.2500000 0.0669364 -0.8068006), wk = 0.0039062 k( 123) = ( 0.2500000 0.3171010 -0.6554615), wk = 0.0039062 k( 124) = ( 0.2500000 0.3171010 -0.3730300), wk = 0.0039062 k( 125) = ( 0.2500000 0.3171010 -0.0905986), wk = 0.0039062 k( 126) = ( 0.2500000 0.3171010 0.1918329), wk = 0.0039062 k( 127) = ( 0.2500000 0.3171010 -1.7851873), wk = 0.0039062 k( 128) = ( 0.2500000 0.3171010 -1.5027558), wk = 0.0039062 k( 129) = ( 0.2500000 0.3171010 -1.2203244), wk = 0.0039062 k( 130) = ( 0.2500000 0.3171010 -0.9378929), wk = 0.0039062 k( 131) = ( 0.2500000 -1.4340513 0.2621846), wk = 0.0039062 k( 132) = ( 0.2500000 -1.4340513 0.5446160), wk = 0.0039062 k( 133) = ( 0.2500000 -1.4340513 0.8270475), wk = 0.0039062 k( 134) = ( 0.2500000 -1.4340513 1.1094790), wk = 0.0039062 k( 135) = ( 0.2500000 -1.4340513 -0.8675412), wk = 0.0039062 k( 136) = ( 0.2500000 -1.4340513 -0.5851098), wk = 0.0039062 k( 137) = ( 0.2500000 -1.4340513 -0.3026783), wk = 0.0039062 k( 138) = ( 0.2500000 -1.4340513 -0.0202469), wk = 0.0039062 k( 139) = ( 0.2500000 -1.1838867 0.1310923), wk = 0.0039062 k( 140) = ( 0.2500000 -1.1838867 0.4135237), wk = 0.0039062 k( 141) = ( 0.2500000 -1.1838867 0.6959552), wk = 0.0039062 k( 142) = ( 0.2500000 -1.1838867 0.9783867), wk = 0.0039062 k( 143) = ( 0.2500000 -1.1838867 -0.9986335), wk = 0.0039062 k( 144) = ( 0.2500000 -1.1838867 -0.7162021), wk = 0.0039062 k( 145) = ( 0.2500000 -1.1838867 -0.4337706), wk = 0.0039062 k( 146) = ( 0.2500000 -1.1838867 -0.1513392), wk = 0.0039062 k( 147) = ( 0.2500000 -0.9337221 0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.9337221 0.2824315), wk = 0.0039062 k( 149) = ( 0.2500000 -0.9337221 0.5648629), wk = 0.0039062 k( 150) = ( 0.2500000 -0.9337221 0.8472944), wk = 0.0039062 k( 151) = ( 0.2500000 -0.9337221 -1.1297258), wk = 0.0039062 k( 152) = ( 0.2500000 -0.9337221 -0.8472944), wk = 0.0039062 k( 153) = ( 0.2500000 -0.9337221 -0.5648629), wk = 0.0039062 k( 154) = ( 0.2500000 -0.9337221 -0.2824315), wk = 0.0039062 k( 155) = ( 0.2500000 -0.6835575 -0.1310923), wk = 0.0039062 k( 156) = ( 0.2500000 -0.6835575 0.1513392), wk = 0.0039062 k( 157) = ( 0.2500000 -0.6835575 0.4337706), wk = 0.0039062 k( 158) = ( 0.2500000 -0.6835575 0.7162021), wk = 0.0039062 k( 159) = ( 0.2500000 -0.6835575 -1.2608181), wk = 0.0039062 k( 160) = ( 0.2500000 -0.6835575 -0.9783867), wk = 0.0039062 k( 161) = ( 0.2500000 -0.6835575 -0.6959552), wk = 0.0039062 k( 162) = ( 0.2500000 -0.6835575 -0.4135237), wk = 0.0039062 k( 163) = ( 0.3750000 -0.6500893 -0.3932769), wk = 0.0039062 k( 164) = ( 0.3750000 -0.6500893 -0.1108454), wk = 0.0039062 k( 165) = ( 0.3750000 -0.6500893 0.1715860), wk = 0.0039062 k( 166) = ( 0.3750000 -0.6500893 0.4540175), wk = 0.0039062 k( 167) = ( 0.3750000 -0.6500893 -1.5230027), wk = 0.0039062 k( 168) = ( 0.3750000 -0.6500893 -1.2405712), wk = 0.0039062 k( 169) = ( 0.3750000 -0.6500893 -0.9581398), wk = 0.0039062 k( 170) = ( 0.3750000 -0.6500893 -0.6757083), wk = 0.0039062 k( 171) = ( 0.3750000 -0.3999246 -0.5243692), wk = 0.0039062 k( 172) = ( 0.3750000 -0.3999246 -0.2419377), wk = 0.0039062 k( 173) = ( 0.3750000 -0.3999246 0.0404937), wk = 0.0039062 k( 174) = ( 0.3750000 -0.3999246 0.3229252), wk = 0.0039062 k( 175) = ( 0.3750000 -0.3999246 -1.6540950), wk = 0.0039062 k( 176) = ( 0.3750000 -0.3999246 -1.3716635), wk = 0.0039062 k( 177) = ( 0.3750000 -0.3999246 -1.0892321), wk = 0.0039062 k( 178) = ( 0.3750000 -0.3999246 -0.8068006), wk = 0.0039062 k( 179) = ( 0.3750000 -0.1497600 -0.6554615), wk = 0.0039062 k( 180) = ( 0.3750000 -0.1497600 -0.3730300), wk = 0.0039062 k( 181) = ( 0.3750000 -0.1497600 -0.0905986), wk = 0.0039062 k( 182) = ( 0.3750000 -0.1497600 0.1918329), wk = 0.0039062 k( 183) = ( 0.3750000 -0.1497600 -1.7851873), wk = 0.0039062 k( 184) = ( 0.3750000 -0.1497600 -1.5027558), wk = 0.0039062 k( 185) = ( 0.3750000 -0.1497600 -1.2203244), wk = 0.0039062 k( 186) = ( 0.3750000 -0.1497600 -0.9378929), wk = 0.0039062 k( 187) = ( 0.3750000 0.1004046 -0.7865538), wk = 0.0039062 k( 188) = ( 0.3750000 0.1004046 -0.5041223), wk = 0.0039062 k( 189) = ( 0.3750000 0.1004046 -0.2216909), wk = 0.0039062 k( 190) = ( 0.3750000 0.1004046 0.0607406), wk = 0.0039062 k( 191) = ( 0.3750000 0.1004046 -1.9162796), wk = 0.0039062 k( 192) = ( 0.3750000 0.1004046 -1.6338481), wk = 0.0039062 k( 193) = ( 0.3750000 0.1004046 -1.3514167), wk = 0.0039062 k( 194) = ( 0.3750000 0.1004046 -1.0689852), wk = 0.0039062 k( 195) = ( 0.3750000 -1.6507477 0.1310923), wk = 0.0039062 k( 196) = ( 0.3750000 -1.6507477 0.4135237), wk = 0.0039062 k( 197) = ( 0.3750000 -1.6507477 0.6959552), wk = 0.0039062 k( 198) = ( 0.3750000 -1.6507477 0.9783867), wk = 0.0039062 k( 199) = ( 0.3750000 -1.6507477 -0.9986335), wk = 0.0039062 k( 200) = ( 0.3750000 -1.6507477 -0.7162021), wk = 0.0039062 k( 201) = ( 0.3750000 -1.6507477 -0.4337706), wk = 0.0039062 k( 202) = ( 0.3750000 -1.6507477 -0.1513392), wk = 0.0039062 k( 203) = ( 0.3750000 -1.4005831 0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -1.4005831 0.2824315), wk = 0.0039062 k( 205) = ( 0.3750000 -1.4005831 0.5648629), wk = 0.0039062 k( 206) = ( 0.3750000 -1.4005831 0.8472944), wk = 0.0039062 k( 207) = ( 0.3750000 -1.4005831 -1.1297258), wk = 0.0039062 k( 208) = ( 0.3750000 -1.4005831 -0.8472944), wk = 0.0039062 k( 209) = ( 0.3750000 -1.4005831 -0.5648629), wk = 0.0039062 k( 210) = ( 0.3750000 -1.4005831 -0.2824315), wk = 0.0039062 k( 211) = ( 0.3750000 -1.1504185 -0.1310923), wk = 0.0039062 k( 212) = ( 0.3750000 -1.1504185 0.1513392), wk = 0.0039062 k( 213) = ( 0.3750000 -1.1504185 0.4337706), wk = 0.0039062 k( 214) = ( 0.3750000 -1.1504185 0.7162021), wk = 0.0039062 k( 215) = ( 0.3750000 -1.1504185 -1.2608181), wk = 0.0039062 k( 216) = ( 0.3750000 -1.1504185 -0.9783867), wk = 0.0039062 k( 217) = ( 0.3750000 -1.1504185 -0.6959552), wk = 0.0039062 k( 218) = ( 0.3750000 -1.1504185 -0.4135237), wk = 0.0039062 k( 219) = ( 0.3750000 -0.9002539 -0.2621846), wk = 0.0039062 k( 220) = ( 0.3750000 -0.9002539 0.0202469), wk = 0.0039062 k( 221) = ( 0.3750000 -0.9002539 0.3026783), wk = 0.0039062 k( 222) = ( 0.3750000 -0.9002539 0.5851098), wk = 0.0039062 k( 223) = ( 0.3750000 -0.9002539 -1.3919104), wk = 0.0039062 k( 224) = ( 0.3750000 -0.9002539 -1.1094790), wk = 0.0039062 k( 225) = ( 0.3750000 -0.9002539 -0.8270475), wk = 0.0039062 k( 226) = ( 0.3750000 -0.9002539 -0.5446160), wk = 0.0039062 k( 227) = ( -0.5000000 0.8667857 0.5243692), wk = 0.0019531 k( 228) = ( -0.5000000 0.8667857 0.8068006), wk = 0.0039062 k( 229) = ( -0.5000000 0.8667857 1.0892321), wk = 0.0039062 k( 230) = ( -0.5000000 0.8667857 1.3716635), wk = 0.0039062 k( 231) = ( -0.5000000 0.8667857 -0.6053566), wk = 0.0019531 k( 232) = ( -0.5000000 1.1169503 0.3932769), wk = 0.0039062 k( 233) = ( -0.5000000 1.1169503 0.6757083), wk = 0.0039062 k( 234) = ( -0.5000000 1.1169503 0.9581398), wk = 0.0039062 k( 235) = ( -0.5000000 1.1169503 1.2405712), wk = 0.0039062 k( 236) = ( -0.5000000 1.1169503 -0.7364489), wk = 0.0039062 k( 237) = ( -0.5000000 1.1169503 -0.4540175), wk = 0.0039062 k( 238) = ( -0.5000000 1.1169503 -0.1715860), wk = 0.0039062 k( 239) = ( -0.5000000 1.1169503 0.1108454), wk = 0.0039062 k( 240) = ( -0.5000000 1.3671149 0.2621846), wk = 0.0039062 k( 241) = ( -0.5000000 1.3671149 0.5446160), wk = 0.0039062 k( 242) = ( -0.5000000 1.3671149 0.8270475), wk = 0.0039062 k( 243) = ( -0.5000000 1.3671149 1.1094790), wk = 0.0039062 k( 244) = ( -0.5000000 1.3671149 -0.8675412), wk = 0.0039062 k( 245) = ( -0.5000000 1.3671149 -0.5851098), wk = 0.0039062 k( 246) = ( -0.5000000 1.3671149 -0.3026783), wk = 0.0039062 k( 247) = ( -0.5000000 1.3671149 -0.0202469), wk = 0.0039062 k( 248) = ( -0.5000000 1.6172795 0.1310923), wk = 0.0039062 k( 249) = ( -0.5000000 1.6172795 0.4135237), wk = 0.0039062 k( 250) = ( -0.5000000 1.6172795 0.6959552), wk = 0.0039062 k( 251) = ( -0.5000000 1.6172795 0.9783867), wk = 0.0039062 k( 252) = ( -0.5000000 1.6172795 -0.9986335), wk = 0.0039062 k( 253) = ( -0.5000000 1.6172795 -0.7162021), wk = 0.0039062 k( 254) = ( -0.5000000 1.6172795 -0.4337706), wk = 0.0039062 k( 255) = ( -0.5000000 1.6172795 -0.1513392), wk = 0.0039062 k( 256) = ( -0.5000000 -0.1338728 1.0487384), wk = 0.0019531 k( 257) = ( -0.5000000 -0.1338728 1.3311698), wk = 0.0039062 k( 258) = ( -0.5000000 -0.1338728 1.6136013), wk = 0.0039062 k( 259) = ( -0.5000000 -0.1338728 1.8960327), wk = 0.0039062 k( 260) = ( -0.5000000 -0.1338728 -0.0809875), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0039062 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0039062 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0039062 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0039062 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0039062 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0039062 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0039062 k( 14) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0039062 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0039062 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0039062 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0039062 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0039062 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0039062 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0039062 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0039062 k( 22) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0039062 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0039062 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0039062 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0039062 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0039062 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0039062 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0039062 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0039062 k( 30) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0019531 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0039062 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0039062 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0039062 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0019531 k( 35) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0039062 k( 36) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0039062 k( 37) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0039062 k( 38) = ( 0.1250000 0.0000000 0.3750000), wk = 0.0039062 k( 39) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0039062 k( 40) = ( 0.1250000 0.0000000 -0.3750000), wk = 0.0039062 k( 41) = ( 0.1250000 0.0000000 -0.2500000), wk = 0.0039062 k( 42) = ( 0.1250000 0.0000000 -0.1250000), wk = 0.0039062 k( 43) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0039062 k( 44) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0039062 k( 45) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0039062 k( 46) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0039062 k( 47) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0039062 k( 48) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.0039062 k( 49) = ( 0.1250000 0.1250000 -0.2500000), wk = 0.0039062 k( 50) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0039062 k( 51) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0039062 k( 52) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0039062 k( 53) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0039062 k( 54) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0039062 k( 55) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0039062 k( 56) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0039062 k( 57) = ( 0.1250000 0.2500000 -0.2500000), wk = 0.0039062 k( 58) = ( 0.1250000 0.2500000 -0.1250000), wk = 0.0039062 k( 59) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0039062 k( 60) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0039062 k( 61) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0039062 k( 62) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0039062 k( 63) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0039062 k( 64) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0039062 k( 65) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0039062 k( 66) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0039062 k( 67) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0039062 k( 68) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0039062 k( 69) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0039062 k( 70) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0039062 k( 71) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0039062 k( 72) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0039062 k( 73) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0039062 k( 74) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0039062 k( 75) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0039062 k( 76) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0039062 k( 77) = ( 0.1250000 -0.3750000 0.2500000), wk = 0.0039062 k( 78) = ( 0.1250000 -0.3750000 0.3750000), wk = 0.0039062 k( 79) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0039062 k( 80) = ( 0.1250000 -0.3750000 -0.3750000), wk = 0.0039062 k( 81) = ( 0.1250000 -0.3750000 -0.2500000), wk = 0.0039062 k( 82) = ( 0.1250000 -0.3750000 -0.1250000), wk = 0.0039062 k( 83) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0039062 k( 84) = ( 0.1250000 -0.2500000 0.1250000), wk = 0.0039062 k( 85) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0039062 k( 86) = ( 0.1250000 -0.2500000 0.3750000), wk = 0.0039062 k( 87) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0039062 k( 88) = ( 0.1250000 -0.2500000 -0.3750000), wk = 0.0039062 k( 89) = ( 0.1250000 -0.2500000 -0.2500000), wk = 0.0039062 k( 90) = ( 0.1250000 -0.2500000 -0.1250000), wk = 0.0039062 k( 91) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0039062 k( 93) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0039062 k( 94) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0039062 k( 95) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0039062 k( 96) = ( 0.1250000 -0.1250000 -0.3750000), wk = 0.0039062 k( 97) = ( 0.1250000 -0.1250000 -0.2500000), wk = 0.0039062 k( 98) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0039062 k( 99) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0039062 k( 100) = ( 0.2500000 0.0000000 0.1250000), wk = 0.0039062 k( 101) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0039062 k( 102) = ( 0.2500000 0.0000000 0.3750000), wk = 0.0039062 k( 103) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0039062 k( 104) = ( 0.2500000 0.0000000 -0.3750000), wk = 0.0039062 k( 105) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0039062 k( 106) = ( 0.2500000 0.0000000 -0.1250000), wk = 0.0039062 k( 107) = ( 0.2500000 0.1250000 -0.0000000), wk = 0.0039062 k( 108) = ( 0.2500000 0.1250000 0.1250000), wk = 0.0039062 k( 109) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0039062 k( 110) = ( 0.2500000 0.1250000 0.3750000), wk = 0.0039062 k( 111) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0039062 k( 112) = ( 0.2500000 0.1250000 -0.3750000), wk = 0.0039062 k( 113) = ( 0.2500000 0.1250000 -0.2500000), wk = 0.0039062 k( 114) = ( 0.2500000 0.1250000 -0.1250000), wk = 0.0039062 k( 115) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0039062 k( 116) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0039062 k( 117) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0039062 k( 118) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0039062 k( 119) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0039062 k( 120) = ( 0.2500000 0.2500000 -0.3750000), wk = 0.0039062 k( 121) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0039062 k( 122) = ( 0.2500000 0.2500000 -0.1250000), wk = 0.0039062 k( 123) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0039062 k( 124) = ( 0.2500000 0.3750000 0.1250000), wk = 0.0039062 k( 125) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0039062 k( 126) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0039062 k( 127) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0039062 k( 128) = ( 0.2500000 0.3750000 -0.3750000), wk = 0.0039062 k( 129) = ( 0.2500000 0.3750000 -0.2500000), wk = 0.0039062 k( 130) = ( 0.2500000 0.3750000 -0.1250000), wk = 0.0039062 k( 131) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0039062 k( 132) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0039062 k( 133) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0039062 k( 134) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0039062 k( 135) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0039062 k( 136) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0039062 k( 137) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0039062 k( 138) = ( 0.2500000 -0.5000000 -0.1250000), wk = 0.0039062 k( 139) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0039062 k( 140) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0039062 k( 141) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0039062 k( 142) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0039062 k( 143) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0039062 k( 144) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0039062 k( 145) = ( 0.2500000 -0.3750000 -0.2500000), wk = 0.0039062 k( 146) = ( 0.2500000 -0.3750000 -0.1250000), wk = 0.0039062 k( 147) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.2500000 0.1250000), wk = 0.0039062 k( 149) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0039062 k( 150) = ( 0.2500000 -0.2500000 0.3750000), wk = 0.0039062 k( 151) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0039062 k( 152) = ( 0.2500000 -0.2500000 -0.3750000), wk = 0.0039062 k( 153) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0039062 k( 154) = ( 0.2500000 -0.2500000 -0.1250000), wk = 0.0039062 k( 155) = ( 0.2500000 -0.1250000 0.0000000), wk = 0.0039062 k( 156) = ( 0.2500000 -0.1250000 0.1250000), wk = 0.0039062 k( 157) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0039062 k( 158) = ( 0.2500000 -0.1250000 0.3750000), wk = 0.0039062 k( 159) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0039062 k( 160) = ( 0.2500000 -0.1250000 -0.3750000), wk = 0.0039062 k( 161) = ( 0.2500000 -0.1250000 -0.2500000), wk = 0.0039062 k( 162) = ( 0.2500000 -0.1250000 -0.1250000), wk = 0.0039062 k( 163) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0039062 k( 164) = ( 0.3750000 -0.0000000 0.1250000), wk = 0.0039062 k( 165) = ( 0.3750000 -0.0000000 0.2500000), wk = 0.0039062 k( 166) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0039062 k( 167) = ( 0.3750000 -0.0000000 -0.5000000), wk = 0.0039062 k( 168) = ( 0.3750000 -0.0000000 -0.3750000), wk = 0.0039062 k( 169) = ( 0.3750000 -0.0000000 -0.2500000), wk = 0.0039062 k( 170) = ( 0.3750000 -0.0000000 -0.1250000), wk = 0.0039062 k( 171) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0039062 k( 172) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0039062 k( 173) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0039062 k( 174) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0039062 k( 175) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0039062 k( 176) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.0039062 k( 177) = ( 0.3750000 0.1250000 -0.2500000), wk = 0.0039062 k( 178) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0039062 k( 179) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0039062 k( 180) = ( 0.3750000 0.2500000 0.1250000), wk = 0.0039062 k( 181) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0039062 k( 182) = ( 0.3750000 0.2500000 0.3750000), wk = 0.0039062 k( 183) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0039062 k( 184) = ( 0.3750000 0.2500000 -0.3750000), wk = 0.0039062 k( 185) = ( 0.3750000 0.2500000 -0.2500000), wk = 0.0039062 k( 186) = ( 0.3750000 0.2500000 -0.1250000), wk = 0.0039062 k( 187) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0039062 k( 188) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0039062 k( 189) = ( 0.3750000 0.3750000 0.2500000), wk = 0.0039062 k( 190) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0039062 k( 191) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0039062 k( 192) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0039062 k( 193) = ( 0.3750000 0.3750000 -0.2500000), wk = 0.0039062 k( 194) = ( 0.3750000 0.3750000 -0.1250000), wk = 0.0039062 k( 195) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0039062 k( 196) = ( 0.3750000 -0.5000000 0.1250000), wk = 0.0039062 k( 197) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0039062 k( 198) = ( 0.3750000 -0.5000000 0.3750000), wk = 0.0039062 k( 199) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0039062 k( 200) = ( 0.3750000 -0.5000000 -0.3750000), wk = 0.0039062 k( 201) = ( 0.3750000 -0.5000000 -0.2500000), wk = 0.0039062 k( 202) = ( 0.3750000 -0.5000000 -0.1250000), wk = 0.0039062 k( 203) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0039062 k( 205) = ( 0.3750000 -0.3750000 0.2500000), wk = 0.0039062 k( 206) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0039062 k( 207) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0039062 k( 208) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0039062 k( 209) = ( 0.3750000 -0.3750000 -0.2500000), wk = 0.0039062 k( 210) = ( 0.3750000 -0.3750000 -0.1250000), wk = 0.0039062 k( 211) = ( 0.3750000 -0.2500000 0.0000000), wk = 0.0039062 k( 212) = ( 0.3750000 -0.2500000 0.1250000), wk = 0.0039062 k( 213) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0039062 k( 214) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0039062 k( 215) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0039062 k( 216) = ( 0.3750000 -0.2500000 -0.3750000), wk = 0.0039062 k( 217) = ( 0.3750000 -0.2500000 -0.2500000), wk = 0.0039062 k( 218) = ( 0.3750000 -0.2500000 -0.1250000), wk = 0.0039062 k( 219) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0039062 k( 220) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0039062 k( 221) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0039062 k( 222) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0039062 k( 223) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0039062 k( 224) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0039062 k( 225) = ( 0.3750000 -0.1250000 -0.2500000), wk = 0.0039062 k( 226) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0039062 k( 227) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0019531 k( 228) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0039062 k( 229) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0039062 k( 230) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0039062 k( 231) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0019531 k( 232) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0039062 k( 233) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0039062 k( 234) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0039062 k( 235) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0039062 k( 236) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0039062 k( 237) = ( -0.5000000 0.1250000 -0.3750000), wk = 0.0039062 k( 238) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0039062 k( 239) = ( -0.5000000 0.1250000 -0.1250000), wk = 0.0039062 k( 240) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0039062 k( 241) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0039062 k( 242) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0039062 k( 243) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0039062 k( 244) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0039062 k( 245) = ( -0.5000000 0.2500000 -0.3750000), wk = 0.0039062 k( 246) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0039062 k( 247) = ( -0.5000000 0.2500000 -0.1250000), wk = 0.0039062 k( 248) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0039062 k( 249) = ( -0.5000000 0.3750000 0.1250000), wk = 0.0039062 k( 250) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0039062 k( 251) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0039062 k( 252) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0039062 k( 253) = ( -0.5000000 0.3750000 -0.3750000), wk = 0.0039062 k( 254) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0039062 k( 255) = ( -0.5000000 0.3750000 -0.1250000), wk = 0.0039062 k( 256) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0019531 k( 257) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0039062 k( 258) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0039062 k( 259) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0039062 k( 260) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 43965 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 19493 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 156, 42) NL pseudopotentials 0.11 Mb ( 78, 96) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.01 Mb ( 1221) G-vector shells 0.01 Mb ( 1057) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.40 Mb ( 156, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.12 Mb ( 96, 2, 42) Arrays for rho mixing 2.06 Mb ( 16875, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 33.97517, renormalised to 34.00000 Starting wfc are 50 randomized atomic wfcs total cpu time spent up to now is 13.1 secs per-process dynamical memory: 65.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 total cpu time spent up to now is 46.4 secs total energy = -239.70228684 Ry Harris-Foulkes estimate = -240.72006890 Ry estimated scf accuracy < 1.28314361 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-03, avg # of iterations = 4.1 total cpu time spent up to now is 82.9 secs total energy = -239.88279691 Ry Harris-Foulkes estimate = -241.23240635 Ry estimated scf accuracy < 3.29054147 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-03, avg # of iterations = 3.0 total cpu time spent up to now is 114.2 secs total energy = -240.45337781 Ry Harris-Foulkes estimate = -240.45398735 Ry estimated scf accuracy < 0.00482990 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-05, avg # of iterations = 6.0 total cpu time spent up to now is 161.8 secs total energy = -240.45804515 Ry Harris-Foulkes estimate = -240.45855394 Ry estimated scf accuracy < 0.00117956 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-06, avg # of iterations = 4.0 total cpu time spent up to now is 193.2 secs total energy = -240.45820381 Ry Harris-Foulkes estimate = -240.45823366 Ry estimated scf accuracy < 0.00007354 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-07, avg # of iterations = 3.5 total cpu time spent up to now is 223.3 secs total energy = -240.45823142 Ry Harris-Foulkes estimate = -240.45823064 Ry estimated scf accuracy < 0.00000257 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-09, avg # of iterations = 3.3 total cpu time spent up to now is 258.4 secs total energy = -240.45823235 Ry Harris-Foulkes estimate = -240.45823260 Ry estimated scf accuracy < 0.00000051 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-09, avg # of iterations = 2.5 total cpu time spent up to now is 286.0 secs total energy = -240.45823240 Ry Harris-Foulkes estimate = -240.45823242 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.91E-11, avg # of iterations = 3.0 total cpu time spent up to now is 318.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2427 PWs) bands (ev): -17.0329 -17.0329 -8.3055 -8.3055 -7.7949 -7.7949 -2.5584 -2.5584 -2.4813 -2.4813 -1.1567 -1.1567 -0.6046 -0.6046 -0.3687 -0.3687 -0.3036 -0.3036 -0.2487 -0.2487 0.0053 0.0053 3.8923 3.8923 7.3117 7.3117 7.4249 7.4249 7.6723 7.6723 7.9843 7.9843 8.0519 8.0519 9.2116 9.2116 13.5171 13.5171 13.9596 13.9596 17.2074 17.2088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2824 ( 2414 PWs) bands (ev): -16.9924 -16.9924 -8.2389 -8.2389 -7.7992 -7.7992 -2.5329 -2.5329 -2.4535 -2.4535 -1.2454 -1.2454 -0.6482 -0.6482 -0.3782 -0.3782 -0.3279 -0.3279 -0.1945 -0.1945 -0.1176 -0.1176 3.8189 3.8189 6.9678 6.9678 7.2508 7.2508 7.4574 7.4574 7.9072 7.9072 8.0360 8.0360 9.8679 9.8679 13.8334 13.8334 14.3488 14.3488 16.7165 16.7166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5649 ( 2425 PWs) bands (ev): -16.8922 -16.8922 -8.0728 -8.0728 -7.8159 -7.8159 -2.5141 -2.5141 -2.3387 -2.3387 -1.5241 -1.5241 -0.8608 -0.8608 -0.4253 -0.4253 -0.3828 -0.3828 -0.1535 -0.1535 -0.0534 -0.0534 3.5995 3.5995 6.5637 6.5637 6.9079 6.9079 6.9907 6.9907 7.6921 7.6921 8.0750 8.0750 10.7298 10.7298 13.9806 13.9806 15.2675 15.2675 16.1696 16.1696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8473 ( 2424 PWs) bands (ev): -16.7885 -16.7885 -7.9718 -7.9718 -7.7615 -7.7615 -2.5284 -2.5284 -2.3019 -2.3019 -1.8182 -1.8182 -1.0261 -1.0261 -0.5243 -0.5243 -0.3814 -0.3814 -0.0564 -0.0564 0.1394 0.1394 3.5846 3.5846 5.5915 5.5915 6.5239 6.5239 6.6716 6.6716 7.9215 7.9215 8.1302 8.1302 11.3427 11.3427 13.4367 13.4367 14.7670 14.7670 16.6953 16.6953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-1.1297 ( 2432 PWs) bands (ev): -16.7445 -16.7445 -7.9800 -7.9800 -7.6841 -7.6841 -2.5484 -2.5484 -2.3934 -2.3934 -1.8495 -1.8495 -1.0847 -1.0847 -0.5688 -0.5688 -0.3773 -0.3773 -0.0034 -0.0034 0.2701 0.2701 3.7850 3.7850 4.9161 4.9161 6.3534 6.3534 6.5177 6.5177 8.1072 8.1072 8.1661 8.1661 11.6876 11.6876 13.0986 13.0986 14.2872 14.2872 17.1235 17.1235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2502-0.1311 ( 2414 PWs) bands (ev): -16.9924 -16.9924 -8.2389 -8.2389 -7.7992 -7.7992 -2.5329 -2.5329 -2.4535 -2.4535 -1.2454 -1.2454 -0.6482 -0.6482 -0.3782 -0.3782 -0.3279 -0.3279 -0.1945 -0.1945 -0.1176 -0.1176 3.8189 3.8189 6.9678 6.9678 7.2508 7.2508 7.4574 7.4574 7.9072 7.9072 8.0360 8.0360 9.8679 9.8679 13.8334 13.8334 14.3488 14.3488 16.7166 16.7166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2502 0.1513 ( 2407 PWs) bands (ev): -16.9923 -16.9923 -8.2508 -8.2508 -7.7856 -7.7856 -2.5361 -2.5361 -2.4530 -2.4530 -1.2488 -1.2488 -0.6576 -0.6576 -0.3890 -0.3890 -0.3086 -0.3086 -0.1843 -0.1843 -0.1211 -0.1211 3.8332 3.8332 6.9436 6.9436 7.2111 7.2111 7.3695 7.3695 7.9764 7.9764 8.0875 8.0875 9.9226 9.9226 13.7892 13.7892 14.3171 14.3171 16.7014 16.7015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2502 0.4338 ( 2413 PWs) bands (ev): -16.9218 -16.9218 -8.1373 -8.1373 -7.7941 -7.7941 -2.5080 -2.5080 -2.3821 -2.3821 -1.4205 -1.4205 -0.7970 -0.7970 -0.4099 -0.4099 -0.3487 -0.3487 -0.2218 -0.2218 -0.0792 -0.0792 3.6627 3.6627 6.6472 6.6472 6.9142 6.9142 7.3340 7.3340 7.7324 7.7324 7.9460 7.9460 10.5963 10.5963 14.1767 14.1767 14.9661 14.9661 16.1867 16.1867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2502 0.7162 ( 2426 PWs) bands (ev): -16.8194 -16.8194 -7.9594 -7.9594 -7.8233 -7.8233 -2.4879 -2.4879 -2.2890 -2.2890 -1.7148 -1.7148 -0.9574 -0.9574 -0.5798 -0.5798 -0.3468 -0.3468 -0.1368 -0.1368 0.0413 0.0413 3.5088 3.5088 6.0930 6.0930 6.4661 6.4661 7.1144 7.1144 7.7021 7.7021 7.9039 7.9039 11.1575 11.1575 14.1292 14.1292 15.4062 15.4062 16.2359 16.2359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2502-1.2608 ( 2426 PWs) bands (ev): -16.7449 -16.7449 -7.9346 -7.9346 -7.7349 -7.7349 -2.4918 -2.4918 -2.3408 -2.3408 -1.8476 -1.8476 -1.0789 -1.0789 -0.6702 -0.6702 -0.3428 -0.3428 -0.0464 -0.0464 0.1960 0.1960 3.6273 3.6273 5.1932 5.1932 6.3391 6.3391 6.7464 6.7464 7.8389 7.8389 8.0432 8.0432 11.6228 11.6228 13.6731 13.6731 14.7579 14.7579 17.1185 17.1185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2502-0.9784 ( 2425 PWs) bands (ev): -16.7449 -16.7449 -7.9392 -7.9392 -7.7298 -7.7298 -2.4927 -2.4927 -2.3142 -2.3142 -1.8726 -1.8726 -1.0724 -1.0724 -0.6661 -0.6661 -0.3394 -0.3394 -0.0597 -0.0597 0.1786 0.1786 3.5727 3.5727 5.3357 5.3357 6.4447 6.4447 6.6492 6.6492 7.8311 7.8311 7.9586 7.9586 11.6180 11.6180 13.6618 13.6618 14.7969 14.7969 16.9833 16.9833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2502-0.6960 ( 2427 PWs) bands (ev): -16.8195 -16.8195 -7.9660 -7.9660 -7.8146 -7.8146 -2.4896 -2.4896 -2.2706 -2.2706 -1.7424 -1.7424 -0.9517 -0.9517 -0.5705 -0.5705 -0.3383 -0.3383 -0.1583 -0.1583 0.0344 0.0344 3.4901 3.4901 6.2070 6.2070 6.5725 6.5725 7.0273 7.0273 7.6609 7.6609 7.8237 7.8237 11.2117 11.2117 14.0899 14.0899 15.3745 15.3745 16.0871 16.0871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2502-0.4135 ( 2419 PWs) bands (ev): -16.9219 -16.9219 -8.1189 -8.1189 -7.8129 -7.8129 -2.5080 -2.5080 -2.3821 -2.3821 -1.4270 -1.4270 -0.7971 -0.7971 -0.4049 -0.4049 -0.3346 -0.3346 -0.2319 -0.2319 -0.0841 -0.0841 3.6677 3.6677 6.6682 6.6682 6.8651 6.8651 7.3708 7.3708 7.8126 7.8126 7.8542 7.8542 10.5959 10.5959 14.2039 14.2039 14.9743 14.9743 16.2056 16.2056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5003-0.2622 ( 2425 PWs) bands (ev): -16.8922 -16.8922 -8.0728 -8.0728 -7.8159 -7.8159 -2.5141 -2.5141 -2.3387 -2.3387 -1.5241 -1.5241 -0.8608 -0.8608 -0.4253 -0.4253 -0.3828 -0.3828 -0.1535 -0.1535 -0.0534 -0.0534 3.5995 3.5995 6.5637 6.5637 6.9079 6.9079 6.9907 6.9907 7.6921 7.6921 8.0750 8.0750 10.7298 10.7298 13.9806 13.9806 15.2675 15.2675 16.1696 16.1696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5003 0.0202 ( 2413 PWs) bands (ev): -16.9218 -16.9218 -8.1373 -8.1373 -7.7941 -7.7941 -2.5080 -2.5080 -2.3821 -2.3821 -1.4205 -1.4205 -0.7970 -0.7970 -0.4099 -0.4099 -0.3487 -0.3487 -0.2218 -0.2218 -0.0792 -0.0792 3.6627 3.6627 6.6472 6.6472 6.9142 6.9142 7.3340 7.3340 7.7324 7.7324 7.9460 7.9460 10.5963 10.5963 14.1767 14.1767 14.9661 14.9661 16.1867 16.1867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5003 0.3027 ( 2428 PWs) bands (ev): -16.8921 -16.8921 -8.1158 -8.1158 -7.7684 -7.7684 -2.5193 -2.5193 -2.3342 -2.3342 -1.5377 -1.5377 -0.8805 -0.8805 -0.4090 -0.4090 -0.3434 -0.3434 -0.2224 -0.2224 -0.0132 -0.0132 3.6438 3.6438 6.3507 6.3507 6.8959 6.8959 7.0081 7.0081 7.8264 7.8264 8.0819 8.0819 10.9404 10.9404 14.0333 14.0333 14.7465 14.7465 16.3690 16.3690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5003 0.5851 ( 2428 PWs) bands (ev): -16.8194 -16.8194 -7.9925 -7.9925 -7.7882 -7.7882 -2.4874 -2.4874 -2.2618 -2.2618 -1.7492 -1.7492 -0.9462 -0.9462 -0.5817 -0.5817 -0.3275 -0.3275 -0.1900 -0.1900 0.0547 0.0547 3.5145 3.5145 6.0648 6.0648 6.6639 6.6639 6.9301 6.9301 7.6807 7.6807 7.9424 7.9424 11.2848 11.2848 14.2884 14.2884 15.1149 15.1149 15.9991 15.9991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5003-1.3919 ( 2433 PWs) bands (ev): -16.7452 -16.7452 -7.8452 -7.8452 -7.8286 -7.8286 -2.4278 -2.4278 -2.2679 -2.2679 -1.8499 -1.8499 -1.1276 -1.1276 -0.7621 -0.7621 -0.2553 -0.2553 -0.1129 -0.1129 0.1047 0.1047 3.5014 3.5014 5.7701 5.7701 6.1088 6.1088 6.6865 6.6865 7.7650 7.7650 7.9240 7.9240 11.6476 11.6476 14.7603 14.7603 15.3043 15.3043 16.1217 16.1217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5003-1.1095 ( 2432 PWs) bands (ev): -16.7140 -16.7140 -7.8559 -7.8559 -7.7716 -7.7716 -2.3851 -2.3851 -2.2918 -2.2918 -1.8756 -1.8756 -1.2444 -1.2444 -0.7976 -0.7976 -0.2383 -0.2383 -0.0639 -0.0639 0.1140 0.1140 3.4874 3.4874 5.5129 5.5129 6.2483 6.2483 6.4706 6.4706 7.6757 7.6757 7.9147 7.9147 11.8033 11.8033 14.7060 14.7060 15.4156 15.4156 16.6293 16.6293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5003-0.8270 ( 2421 PWs) bands (ev): -16.7452 -16.7452 -7.8471 -7.8471 -7.8268 -7.8268 -2.4315 -2.4315 -2.2254 -2.2254 -1.8919 -1.8919 -1.0916 -1.0916 -0.7567 -0.7567 -0.2692 -0.2692 -0.1172 -0.1172 0.0664 0.0664 3.4052 3.4052 5.9847 5.9847 6.2567 6.2567 6.8287 6.8287 7.6229 7.6229 7.6511 7.6511 11.5551 11.5551 14.5971 14.5971 15.3689 15.3689 16.4789 16.4789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5003-0.5446 ( 2427 PWs) bands (ev): -16.8195 -16.8195 -7.9660 -7.9660 -7.8146 -7.8146 -2.4896 -2.4896 -2.2706 -2.2706 -1.7424 -1.7424 -0.9517 -0.9517 -0.5705 -0.5705 -0.3383 -0.3383 -0.1583 -0.1583 0.0344 0.0344 3.4901 3.4901 6.2070 6.2070 6.5725 6.5725 7.0273 7.0273 7.6609 7.6609 7.8237 7.8237 11.2117 11.2117 14.0899 14.0899 15.3745 15.3745 16.0871 16.0871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7505-0.3933 ( 2424 PWs) bands (ev): -16.7885 -16.7885 -7.9718 -7.9718 -7.7615 -7.7615 -2.5284 -2.5284 -2.3019 -2.3019 -1.8182 -1.8182 -1.0261 -1.0261 -0.5243 -0.5243 -0.3814 -0.3814 -0.0564 -0.0564 0.1394 0.1394 3.5846 3.5846 5.5915 5.5915 6.5239 6.5239 6.6716 6.6716 7.9215 7.9215 8.1302 8.1302 11.3427 11.3427 13.4367 13.4367 14.7670 14.7670 16.6953 16.6953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7505-0.1108 ( 2426 PWs) bands (ev): -16.8194 -16.8194 -7.9594 -7.9594 -7.8233 -7.8233 -2.4879 -2.4879 -2.2890 -2.2890 -1.7148 -1.7148 -0.9574 -0.9574 -0.5798 -0.5798 -0.3468 -0.3468 -0.1368 -0.1368 0.0413 0.0413 3.5088 3.5088 6.0930 6.0930 6.4661 6.4661 7.1144 7.1144 7.7021 7.7021 7.9039 7.9039 11.1575 11.1575 14.1292 14.1292 15.4062 15.4062 16.2359 16.2359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7505 0.1716 ( 2428 PWs) bands (ev): -16.8194 -16.8194 -7.9925 -7.9925 -7.7882 -7.7882 -2.4874 -2.4874 -2.2618 -2.2618 -1.7492 -1.7492 -0.9462 -0.9462 -0.5817 -0.5817 -0.3275 -0.3275 -0.1900 -0.1900 0.0547 0.0547 3.5145 3.5145 6.0648 6.0648 6.6639 6.6639 6.9301 6.9301 7.6807 7.6807 7.9424 7.9424 11.2848 11.2848 14.2884 14.2884 15.1149 15.1149 15.9991 15.9991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7505 0.4540 ( 2432 PWs) bands (ev): -16.7885 -16.7885 -7.9739 -7.9739 -7.7615 -7.7615 -2.5099 -2.5099 -2.1879 -2.1879 -1.9398 -1.9398 -0.9561 -0.9561 -0.5027 -0.5027 -0.4063 -0.4063 -0.1747 -0.1747 0.1297 0.1297 3.4930 3.4930 5.7489 5.7489 6.6939 6.6939 6.9356 6.9356 7.6263 7.6263 7.9840 7.9840 11.3769 11.3769 13.7958 13.7958 14.4907 14.4907 16.5089 16.5089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7505-1.5230 ( 2436 PWs) bands (ev): -16.7449 -16.7449 -7.8971 -7.8971 -7.7768 -7.7768 -2.4770 -2.4770 -2.1735 -2.1735 -2.0069 -2.0069 -1.0312 -1.0312 -0.6642 -0.6642 -0.3402 -0.3402 -0.1477 -0.1477 0.1578 0.1578 3.4929 3.4929 5.6514 5.6514 6.3680 6.3680 6.6938 6.6938 7.6480 7.6480 8.0185 8.0185 11.5618 11.5618 14.1378 14.1378 14.6973 14.6973 16.5572 16.5572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7505-1.2406 ( 2443 PWs) bands (ev): -16.7140 -16.7140 -7.8349 -7.8349 -7.7929 -7.7929 -2.3934 -2.3934 -2.2458 -2.2458 -1.9066 -1.9066 -1.2645 -1.2645 -0.7947 -0.7947 -0.2296 -0.2296 -0.0700 -0.0700 0.1126 0.1126 3.5095 3.5095 5.7782 5.7782 6.0457 6.0457 6.2200 6.2200 7.7357 7.7357 8.0456 8.0456 11.8636 11.8636 15.1595 15.1595 15.2981 15.2981 16.1236 16.1236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7505-0.9581 ( 2432 PWs) bands (ev): -16.7140 -16.7140 -7.8559 -7.8559 -7.7716 -7.7716 -2.3851 -2.3851 -2.2918 -2.2918 -1.8756 -1.8756 -1.2444 -1.2444 -0.7976 -0.7976 -0.2383 -0.2383 -0.0639 -0.0639 0.1140 0.1140 3.4874 3.4874 5.5129 5.5129 6.2483 6.2483 6.4706 6.4706 7.6757 7.6757 7.9147 7.9147 11.8033 11.8033 14.7060 14.7060 15.4156 15.4156 16.6293 16.6293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7505-0.6757 ( 2425 PWs) bands (ev): -16.7449 -16.7449 -7.9392 -7.9392 -7.7298 -7.7298 -2.4927 -2.4927 -2.3142 -2.3142 -1.8726 -1.8726 -1.0724 -1.0724 -0.6661 -0.6661 -0.3394 -0.3394 -0.0597 -0.0597 0.1786 0.1786 3.5727 3.5727 5.3357 5.3357 6.4447 6.4447 6.6492 6.6492 7.8311 7.8311 7.9586 7.9586 11.6180 11.6180 13.6618 13.6618 14.7969 14.7969 16.9833 16.9833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.0007 0.5244 ( 2432 PWs) bands (ev): -16.7445 -16.7445 -7.9800 -7.9800 -7.6841 -7.6841 -2.5484 -2.5484 -2.3934 -2.3934 -1.8495 -1.8495 -1.0847 -1.0847 -0.5688 -0.5688 -0.3773 -0.3773 -0.0034 -0.0034 0.2701 0.2701 3.7850 3.7850 4.9161 4.9161 6.3534 6.3534 6.5177 6.5177 8.1072 8.1072 8.1661 8.1661 11.6876 11.6876 13.0986 13.0986 14.2872 14.2872 17.1235 17.1235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.0007 0.8068 ( 2426 PWs) bands (ev): -16.7449 -16.7449 -7.9346 -7.9346 -7.7349 -7.7349 -2.4918 -2.4918 -2.3408 -2.3408 -1.8476 -1.8476 -1.0789 -1.0789 -0.6702 -0.6702 -0.3428 -0.3428 -0.0464 -0.0464 0.1960 0.1960 3.6273 3.6273 5.1932 5.1932 6.3391 6.3391 6.7464 6.7464 7.8389 7.8389 8.0432 8.0432 11.6228 11.6228 13.6731 13.6731 14.7579 14.7579 17.1185 17.1185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.0007 1.0892 ( 2433 PWs) bands (ev): -16.7452 -16.7452 -7.8452 -7.8452 -7.8286 -7.8286 -2.4278 -2.4278 -2.2679 -2.2679 -1.8499 -1.8499 -1.1276 -1.1276 -0.7621 -0.7621 -0.2553 -0.2553 -0.1129 -0.1129 0.1047 0.1047 3.5014 3.5014 5.7701 5.7701 6.1088 6.1088 6.6865 6.6865 7.7650 7.7650 7.9240 7.9240 11.6476 11.6476 14.7603 14.7603 15.3043 15.3043 16.1217 16.1217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.0007 1.3717 ( 2436 PWs) bands (ev): -16.7449 -16.7449 -7.8971 -7.8971 -7.7768 -7.7768 -2.4770 -2.4770 -2.1735 -2.1735 -2.0069 -2.0069 -1.0312 -1.0312 -0.6642 -0.6642 -0.3402 -0.3402 -0.1477 -0.1477 0.1578 0.1578 3.4929 3.4929 5.6514 5.6514 6.3680 6.3680 6.6938 6.6938 7.6480 7.6480 8.0185 8.0185 11.5618 11.5618 14.1378 14.1378 14.6973 14.6973 16.5572 16.5572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.0007-0.6054 ( 2452 PWs) bands (ev): -16.7446 -16.7446 -7.9098 -7.9098 -7.7652 -7.7652 -2.5032 -2.5032 -2.1431 -2.1431 -2.0958 -2.0958 -0.9574 -0.9574 -0.4971 -0.4971 -0.4869 -0.4869 -0.1587 -0.1587 0.1894 0.1894 3.4690 3.4690 5.4756 5.4756 6.6162 6.6162 6.9706 6.9706 7.5210 7.5210 7.9276 7.9276 11.3819 11.3819 13.6476 13.6476 14.3739 14.3739 16.9680 16.9680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2167-0.1311 ( 2414 PWs) bands (ev): -16.9924 -16.9924 -8.2389 -8.2389 -7.7992 -7.7992 -2.5329 -2.5329 -2.4535 -2.4535 -1.2454 -1.2454 -0.6482 -0.6482 -0.3782 -0.3782 -0.3279 -0.3279 -0.1945 -0.1945 -0.1176 -0.1176 3.8189 3.8189 6.9678 6.9678 7.2508 7.2508 7.4574 7.4574 7.9072 7.9072 8.0360 8.0360 9.8679 9.8679 13.8334 13.8334 14.3488 14.3488 16.7166 16.7166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2167 0.1513 ( 2407 PWs) bands (ev): -16.9923 -16.9923 -8.2508 -8.2508 -7.7856 -7.7856 -2.5361 -2.5361 -2.4530 -2.4530 -1.2488 -1.2488 -0.6576 -0.6576 -0.3890 -0.3890 -0.3086 -0.3086 -0.1843 -0.1843 -0.1211 -0.1211 3.8332 3.8332 6.9436 6.9436 7.2111 7.2111 7.3695 7.3695 7.9764 7.9764 8.0875 8.0875 9.9226 9.9226 13.7892 13.7892 14.3171 14.3171 16.7014 16.7014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2167 0.4338 ( 2413 PWs) bands (ev): -16.9218 -16.9218 -8.1373 -8.1373 -7.7941 -7.7941 -2.5080 -2.5080 -2.3821 -2.3821 -1.4205 -1.4205 -0.7970 -0.7970 -0.4099 -0.4099 -0.3487 -0.3487 -0.2218 -0.2218 -0.0792 -0.0792 3.6627 3.6627 6.6472 6.6472 6.9142 6.9142 7.3340 7.3340 7.7324 7.7324 7.9460 7.9460 10.5963 10.5963 14.1767 14.1767 14.9661 14.9661 16.1867 16.1867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2167 0.7162 ( 2426 PWs) bands (ev): -16.8194 -16.8194 -7.9594 -7.9594 -7.8233 -7.8233 -2.4879 -2.4879 -2.2890 -2.2890 -1.7148 -1.7148 -0.9574 -0.9574 -0.5798 -0.5798 -0.3468 -0.3468 -0.1368 -0.1368 0.0413 0.0413 3.5088 3.5088 6.0930 6.0930 6.4661 6.4661 7.1144 7.1144 7.7021 7.7021 7.9039 7.9039 11.1575 11.1575 14.1292 14.1292 15.4062 15.4062 16.2359 16.2359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2167-1.2608 ( 2426 PWs) bands (ev): -16.7449 -16.7449 -7.9346 -7.9346 -7.7349 -7.7349 -2.4918 -2.4918 -2.3408 -2.3408 -1.8476 -1.8476 -1.0789 -1.0789 -0.6702 -0.6702 -0.3428 -0.3428 -0.0464 -0.0464 0.1960 0.1960 3.6273 3.6273 5.1932 5.1932 6.3391 6.3391 6.7464 6.7464 7.8389 7.8389 8.0432 8.0432 11.6228 11.6228 13.6731 13.6731 14.7579 14.7579 17.1185 17.1185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2167-0.9784 ( 2425 PWs) bands (ev): -16.7449 -16.7449 -7.9392 -7.9392 -7.7298 -7.7298 -2.4927 -2.4927 -2.3142 -2.3142 -1.8726 -1.8726 -1.0724 -1.0724 -0.6661 -0.6661 -0.3394 -0.3394 -0.0597 -0.0597 0.1786 0.1786 3.5727 3.5727 5.3357 5.3357 6.4447 6.4447 6.6492 6.6492 7.8311 7.8311 7.9586 7.9586 11.6180 11.6180 13.6618 13.6618 14.7969 14.7969 16.9833 16.9833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2167-0.6960 ( 2427 PWs) bands (ev): -16.8195 -16.8195 -7.9660 -7.9660 -7.8146 -7.8146 -2.4896 -2.4896 -2.2706 -2.2706 -1.7424 -1.7424 -0.9517 -0.9517 -0.5705 -0.5705 -0.3383 -0.3383 -0.1583 -0.1583 0.0344 0.0344 3.4901 3.4901 6.2070 6.2070 6.5725 6.5725 7.0273 7.0273 7.6609 7.6609 7.8237 7.8237 11.2117 11.2117 14.0899 14.0899 15.3745 15.3745 16.0871 16.0871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2167-0.4135 ( 2419 PWs) bands (ev): -16.9219 -16.9219 -8.1189 -8.1189 -7.8129 -7.8129 -2.5080 -2.5080 -2.3821 -2.3821 -1.4270 -1.4270 -0.7971 -0.7971 -0.4049 -0.4049 -0.3346 -0.3346 -0.2319 -0.2319 -0.0841 -0.0841 3.6677 3.6677 6.6682 6.6682 6.8651 6.8651 7.3708 7.3708 7.8126 7.8126 7.8542 7.8542 10.5959 10.5959 14.2039 14.2039 14.9743 14.9743 16.2056 16.2056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0335-0.2622 ( 2407 PWs) bands (ev): -16.9923 -16.9923 -8.2508 -8.2508 -7.7856 -7.7856 -2.5361 -2.5361 -2.4530 -2.4530 -1.2488 -1.2488 -0.6576 -0.6576 -0.3890 -0.3890 -0.3086 -0.3086 -0.1843 -0.1843 -0.1211 -0.1211 3.8332 3.8332 6.9436 6.9436 7.2111 7.2111 7.3695 7.3695 7.9764 7.9764 8.0875 8.0875 9.9226 9.9226 13.7892 13.7892 14.3171 14.3171 16.7014 16.7015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0335 0.0202 ( 2409 PWs) bands (ev): -17.0328 -17.0328 -8.3363 -8.3363 -7.7595 -7.7595 -2.5586 -2.5586 -2.4875 -2.4875 -1.1690 -1.1690 -0.5969 -0.5969 -0.4255 -0.4255 -0.2499 -0.2499 -0.2364 -0.2364 0.0071 0.0071 3.9062 3.9062 7.2916 7.2916 7.4041 7.4041 7.5472 7.5472 8.0078 8.0078 8.0739 8.0739 9.3762 9.3762 13.3836 13.3836 13.9367 13.9367 17.2511 17.2519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0335 0.3027 ( 2414 PWs) bands (ev): -16.9921 -16.9921 -8.2774 -8.2774 -7.7571 -7.7571 -2.5297 -2.5297 -2.4597 -2.4597 -1.2445 -1.2445 -0.6334 -0.6334 -0.4420 -0.4420 -0.2933 -0.2933 -0.1896 -0.1896 -0.1047 -0.1047 3.8051 3.8051 7.0182 7.0182 7.2825 7.2825 7.5390 7.5390 7.7459 7.7459 7.9930 7.9930 9.9439 9.9439 13.6885 13.6885 14.3420 14.3420 16.6500 16.6500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0335 0.5851 ( 2413 PWs) bands (ev): -16.8920 -16.8920 -8.0899 -8.0899 -7.8012 -7.8012 -2.5091 -2.5091 -2.3425 -2.3425 -1.5024 -1.5024 -0.8415 -0.8415 -0.4535 -0.4535 -0.4057 -0.4057 -0.1142 -0.1142 -0.0732 -0.0732 3.5669 3.5669 6.5261 6.5261 6.9666 6.9666 7.0994 7.0994 7.6644 7.6644 8.0198 8.0198 10.6232 10.6232 14.0083 14.0083 15.3234 15.3234 16.3130 16.3130 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0335-1.3919 ( 2425 PWs) bands (ev): -16.7885 -16.7885 -7.9535 -7.9535 -7.7831 -7.7831 -2.5221 -2.5221 -2.3227 -2.3227 -1.7939 -1.7939 -1.0102 -1.0102 -0.5314 -0.5314 -0.4082 -0.4082 -0.0385 -0.0385 0.1473 0.1473 3.6018 3.6018 5.4137 5.4137 6.5775 6.5775 6.7640 6.7640 7.9890 7.9890 8.0885 8.0885 11.2559 11.2559 13.5165 13.5165 14.8045 14.8045 16.6921 16.6921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0335-1.1095 ( 2426 PWs) bands (ev): -16.7445 -16.7445 -7.9723 -7.9723 -7.6934 -7.6934 -2.5406 -2.5406 -2.3746 -2.3746 -1.8683 -1.8683 -1.0697 -1.0697 -0.5617 -0.5617 -0.3898 -0.3898 -0.0224 -0.0224 0.2573 0.2573 3.7259 3.7259 5.0025 5.0025 6.3957 6.3957 6.5680 6.5680 8.0394 8.0394 8.1298 8.1298 11.6435 11.6435 13.1756 13.1756 14.3023 14.3023 17.0928 17.0928 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0335-0.8270 ( 2420 PWs) bands (ev): -16.7886 -16.7886 -7.9834 -7.9834 -7.7482 -7.7482 -2.5276 -2.5276 -2.2569 -2.2569 -1.8677 -1.8677 -1.0183 -1.0183 -0.5096 -0.5096 -0.3730 -0.3730 -0.1053 -0.1053 0.1340 0.1340 3.5489 3.5489 5.7676 5.7676 6.5363 6.5363 6.6763 6.6763 7.7801 7.7801 8.1207 8.1207 11.4217 11.4217 13.4545 13.4545 14.6948 14.6948 16.6150 16.6150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0335-0.5446 ( 2434 PWs) bands (ev): -16.8922 -16.8922 -8.0856 -8.0856 -7.8002 -7.8002 -2.5184 -2.5184 -2.3351 -2.3351 -1.5387 -1.5387 -0.8757 -0.8757 -0.4103 -0.4103 -0.3547 -0.3547 -0.1961 -0.1961 -0.0310 -0.0310 3.6316 3.6316 6.4785 6.4785 6.8736 6.8736 6.9724 6.9724 7.7595 7.7595 8.0995 8.0995 10.8593 10.8593 13.9818 13.9818 15.0285 15.0285 16.2092 16.2092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2836-0.3933 ( 2413 PWs) bands (ev): -16.9218 -16.9218 -8.1373 -8.1373 -7.7941 -7.7941 -2.5080 -2.5080 -2.3821 -2.3821 -1.4205 -1.4205 -0.7970 -0.7970 -0.4099 -0.4099 -0.3487 -0.3487 -0.2218 -0.2218 -0.0792 -0.0792 3.6627 3.6627 6.6472 6.6472 6.9142 6.9142 7.3340 7.3340 7.7324 7.7324 7.9460 7.9460 10.5963 10.5963 14.1767 14.1767 14.9661 14.9661 16.1867 16.1867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2836-0.1108 ( 2414 PWs) bands (ev): -16.9921 -16.9921 -8.2774 -8.2774 -7.7571 -7.7571 -2.5297 -2.5297 -2.4597 -2.4597 -1.2445 -1.2445 -0.6334 -0.6334 -0.4420 -0.4420 -0.2933 -0.2933 -0.1896 -0.1896 -0.1047 -0.1047 3.8051 3.8051 7.0182 7.0182 7.2825 7.2825 7.5390 7.5390 7.7459 7.7459 7.9930 7.9930 9.9439 9.9439 13.6885 13.6885 14.3420 14.3420 16.6500 16.6500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2836 0.1716 ( 2407 PWs) bands (ev): -16.9920 -16.9920 -8.3010 -8.3010 -7.7295 -7.7295 -2.5380 -2.5380 -2.4579 -2.4579 -1.2527 -1.2527 -0.6593 -0.6593 -0.4361 -0.4361 -0.2810 -0.2810 -0.1607 -0.1607 -0.1119 -0.1119 3.8397 3.8397 6.9351 6.9351 7.1845 7.1845 7.3352 7.3352 7.9308 7.9308 8.1169 8.1169 10.0837 10.0837 13.5723 13.5723 14.2758 14.2758 16.5835 16.5835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2836 0.4540 ( 2413 PWs) bands (ev): -16.9216 -16.9216 -8.1749 -8.1749 -7.7555 -7.7555 -2.5082 -2.5082 -2.3821 -2.3821 -1.4045 -1.4045 -0.7968 -0.7968 -0.4259 -0.4259 -0.3712 -0.3712 -0.2051 -0.2051 -0.0677 -0.0677 3.6503 3.6503 6.6315 6.6315 6.9811 6.9811 7.2689 7.2689 7.6713 7.6713 8.0262 8.0262 10.6002 10.6002 14.1194 14.1194 14.9494 14.9494 16.0038 16.0038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2836-1.5230 ( 2423 PWs) bands (ev): -16.8193 -16.8193 -7.9665 -7.9665 -7.8182 -7.8182 -2.4858 -2.4858 -2.3020 -2.3020 -1.6913 -1.6913 -0.9609 -0.9609 -0.5906 -0.5906 -0.3543 -0.3543 -0.1311 -0.1311 0.0601 0.0601 3.5391 3.5391 5.9377 5.9377 6.4085 6.4085 7.1238 7.1238 7.7885 7.7885 8.0053 8.0053 11.1304 11.1304 14.2348 14.2348 15.3979 15.3979 16.2804 16.2804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2836-1.2406 ( 2430 PWs) bands (ev): -16.7448 -16.7448 -7.9201 -7.9201 -7.7512 -7.7512 -2.4869 -2.4869 -2.3325 -2.3325 -1.8546 -1.8546 -1.0742 -1.0742 -0.6668 -0.6668 -0.3521 -0.3521 -0.0601 -0.0601 0.2027 0.2027 3.6384 3.6384 5.1826 5.1826 6.2568 6.2568 6.8226 6.8226 7.8157 7.8157 8.0919 8.0919 11.6118 11.6118 13.7932 13.7932 14.7264 14.7264 17.0294 17.0294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2836-0.9581 ( 2427 PWs) bands (ev): -16.7449 -16.7449 -7.9325 -7.9325 -7.7376 -7.7376 -2.4891 -2.4891 -2.2585 -2.2585 -1.9250 -1.9250 -1.0572 -1.0572 -0.6573 -0.6573 -0.3430 -0.3430 -0.0955 -0.0955 0.1627 0.1627 3.5160 3.5160 5.5282 5.5282 6.4390 6.4390 6.6712 6.6712 7.7073 7.7073 7.9552 7.9552 11.6006 11.6006 13.7641 13.7641 14.8196 14.8196 16.7614 16.7614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2836-0.6757 ( 2425 PWs) bands (ev): -16.8194 -16.8194 -7.9801 -7.9801 -7.7997 -7.7997 -2.4894 -2.4894 -2.2585 -2.2585 -1.7574 -1.7574 -0.9475 -0.9475 -0.5693 -0.5693 -0.3326 -0.3326 -0.1802 -0.1802 0.0404 0.0404 3.4925 3.4925 6.1942 6.1942 6.6650 6.6650 6.9456 6.9456 7.6355 7.6355 7.8526 7.8526 11.2635 11.2635 14.1378 14.1378 15.2977 15.2977 15.9733 15.9733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5338-0.5244 ( 2426 PWs) bands (ev): -16.8194 -16.8194 -7.9594 -7.9594 -7.8233 -7.8233 -2.4879 -2.4879 -2.2890 -2.2890 -1.7148 -1.7148 -0.9574 -0.9574 -0.5798 -0.5798 -0.3468 -0.3468 -0.1368 -0.1368 0.0413 0.0413 3.5088 3.5088 6.0930 6.0930 6.4661 6.4661 7.1144 7.1144 7.7021 7.7021 7.9039 7.9039 11.1575 11.1575 14.1292 14.1292 15.4062 15.4062 16.2359 16.2359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5338-0.2419 ( 2413 PWs) bands (ev): -16.8920 -16.8920 -8.0899 -8.0899 -7.8012 -7.8012 -2.5091 -2.5091 -2.3425 -2.3425 -1.5024 -1.5024 -0.8415 -0.8415 -0.4535 -0.4535 -0.4057 -0.4057 -0.1142 -0.1142 -0.0732 -0.0732 3.5669 3.5669 6.5261 6.5261 6.9666 6.9666 7.0994 7.0994 7.6644 7.6644 8.0198 8.0198 10.6232 10.6232 14.0083 14.0083 15.3234 15.3234 16.3130 16.3130 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5338 0.0405 ( 2413 PWs) bands (ev): -16.9216 -16.9216 -8.1749 -8.1749 -7.7555 -7.7555 -2.5082 -2.5082 -2.3821 -2.3821 -1.4045 -1.4045 -0.7968 -0.7968 -0.4259 -0.4259 -0.3712 -0.3712 -0.2051 -0.2051 -0.0677 -0.0677 3.6503 3.6503 6.6315 6.6315 6.9811 6.9811 7.2689 7.2689 7.6713 7.6713 8.0262 8.0262 10.6002 10.6002 14.1194 14.1194 14.9494 14.9494 16.0038 16.0038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5338 0.3229 ( 2431 PWs) bands (ev): -16.8919 -16.8919 -8.1428 -8.1428 -7.7419 -7.7419 -2.5164 -2.5164 -2.3364 -2.3364 -1.5217 -1.5217 -0.8726 -0.8726 -0.4263 -0.4263 -0.3588 -0.3588 -0.2165 -0.2165 -0.0035 -0.0035 3.6291 3.6291 6.2529 6.2529 6.9556 6.9556 7.1037 7.1037 7.8342 7.8342 8.0295 8.0295 10.9249 10.9249 14.1604 14.1604 14.5233 14.5233 16.3481 16.3481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5338-1.6541 ( 2427 PWs) bands (ev): -16.8192 -16.8192 -7.9975 -7.9975 -7.7851 -7.7851 -2.4851 -2.4851 -2.2772 -2.2772 -1.7236 -1.7236 -0.9484 -0.9484 -0.5984 -0.5984 -0.3293 -0.3293 -0.1833 -0.1833 0.0712 0.0712 3.5446 3.5446 5.9129 5.9129 6.5878 6.5878 6.9482 6.9482 7.7981 7.7981 8.0168 8.0168 11.2612 11.2612 14.5325 14.5325 14.8788 14.8788 16.1107 16.1107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5338-1.3717 ( 2431 PWs) bands (ev): -16.7451 -16.7451 -7.8435 -7.8435 -7.8303 -7.8303 -2.4256 -2.4256 -2.2924 -2.2924 -1.8255 -1.8255 -1.1529 -1.1529 -0.7620 -0.7620 -0.2496 -0.2496 -0.1100 -0.1100 0.1323 0.1323 3.5751 3.5751 5.6744 5.6744 5.9604 5.9604 6.6044 6.6044 7.9184 7.9184 8.0309 8.0309 11.7108 11.7108 14.9159 14.9159 15.2772 15.2772 15.8751 15.8751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5338-1.0892 ( 2439 PWs) bands (ev): -16.7140 -16.7140 -7.8488 -7.8488 -7.7788 -7.7788 -2.3901 -2.3901 -2.2711 -2.2711 -1.8889 -1.8889 -1.2540 -1.2540 -0.7931 -0.7931 -0.2363 -0.2363 -0.0663 -0.0663 0.1133 0.1133 3.4934 3.4934 5.6519 5.6519 6.1161 6.1161 6.3577 6.3577 7.8326 7.8326 7.8699 7.8699 11.8257 11.8257 14.8261 14.8261 15.4289 15.4289 16.3908 16.3908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5338-0.8068 ( 2434 PWs) bands (ev): -16.7452 -16.7452 -7.8466 -7.8466 -7.8273 -7.8273 -2.4303 -2.4303 -2.2391 -2.2391 -1.8784 -1.8784 -1.1021 -1.1021 -0.7591 -0.7591 -0.2643 -0.2643 -0.1159 -0.1159 0.0775 0.0775 3.4325 3.4325 5.9071 5.9071 6.2270 6.2270 6.7813 6.7813 7.6374 7.6374 7.7653 7.7653 11.5825 11.5825 14.6400 14.6400 15.3487 15.3487 16.3574 16.3574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.2174 0.3933 ( 2426 PWs) bands (ev): -16.7449 -16.7449 -7.9346 -7.9346 -7.7349 -7.7349 -2.4918 -2.4918 -2.3408 -2.3408 -1.8476 -1.8476 -1.0789 -1.0789 -0.6702 -0.6702 -0.3428 -0.3428 -0.0464 -0.0464 0.1960 0.1960 3.6273 3.6273 5.1932 5.1932 6.3391 6.3391 6.7464 6.7464 7.8389 7.8389 8.0432 8.0432 11.6228 11.6228 13.6731 13.6731 14.7579 14.7579 17.1185 17.1185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.2174 0.6757 ( 2425 PWs) bands (ev): -16.7885 -16.7885 -7.9535 -7.9535 -7.7831 -7.7831 -2.5221 -2.5221 -2.3227 -2.3227 -1.7939 -1.7939 -1.0102 -1.0102 -0.5314 -0.5314 -0.4082 -0.4082 -0.0385 -0.0385 0.1473 0.1473 3.6018 3.6018 5.4137 5.4137 6.5775 6.5775 6.7640 6.7640 7.9890 7.9890 8.0885 8.0885 11.2559 11.2559 13.5165 13.5165 14.8045 14.8045 16.6921 16.6921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.2174 0.9581 ( 2423 PWs) bands (ev): -16.8193 -16.8193 -7.9665 -7.9665 -7.8182 -7.8182 -2.4858 -2.4858 -2.3020 -2.3020 -1.6913 -1.6913 -0.9609 -0.9609 -0.5906 -0.5906 -0.3543 -0.3543 -0.1311 -0.1311 0.0601 0.0601 3.5391 3.5391 5.9377 5.9377 6.4085 6.4085 7.1238 7.1238 7.7885 7.7885 8.0053 8.0053 11.1304 11.1304 14.2348 14.2348 15.3979 15.3979 16.2803 16.2804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.2174 1.2406 ( 2427 PWs) bands (ev): -16.8192 -16.8192 -7.9975 -7.9975 -7.7851 -7.7851 -2.4851 -2.4851 -2.2772 -2.2772 -1.7236 -1.7236 -0.9484 -0.9484 -0.5984 -0.5984 -0.3293 -0.3293 -0.1833 -0.1833 0.0712 0.0712 3.5446 3.5446 5.9129 5.9129 6.5878 6.5878 6.9482 6.9482 7.7981 7.7981 8.0168 8.0168 11.2612 11.2612 14.5325 14.5325 14.8788 14.8788 16.1107 16.1107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.2174-0.7364 ( 2421 PWs) bands (ev): -16.7884 -16.7884 -7.9558 -7.9558 -7.7828 -7.7828 -2.5036 -2.5036 -2.2273 -2.2273 -1.8965 -1.8965 -0.9339 -0.9339 -0.5216 -0.5216 -0.4344 -0.4344 -0.1510 -0.1510 0.1376 0.1376 3.5061 3.5061 5.5698 5.5698 6.7397 6.7397 7.0699 7.0699 7.6720 7.6720 7.9321 7.9321 11.2961 11.2961 13.9009 13.9009 14.5031 14.5031 16.4946 16.4946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.2174-0.4540 ( 2433 PWs) bands (ev): -16.7449 -16.7449 -7.8885 -7.8885 -7.7858 -7.7858 -2.4760 -2.4760 -2.2298 -2.2298 -1.9520 -1.9520 -1.0398 -1.0398 -0.6664 -0.6664 -0.3476 -0.3476 -0.1284 -0.1284 0.1728 0.1728 3.5351 3.5351 5.5044 5.5044 6.3038 6.3038 6.7350 6.7350 7.7500 7.7500 8.0407 8.0407 11.5661 11.5661 14.1549 14.1549 14.6615 14.6615 16.6309 16.6309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.2174-0.1716 ( 2440 PWs) bands (ev): -16.7140 -16.7140 -7.8398 -7.8398 -7.7880 -7.7880 -2.3927 -2.3927 -2.2529 -2.2529 -1.9016 -1.9016 -1.2618 -1.2618 -0.7932 -0.7932 -0.2322 -0.2322 -0.0688 -0.0688 0.1128 0.1128 3.5039 3.5039 5.7611 5.7611 6.0441 6.0441 6.2548 6.2548 7.7768 7.7768 7.9907 7.9907 11.8518 11.8518 15.0075 15.0075 15.3910 15.3910 16.1962 16.1962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.2174 0.1108 ( 2426 PWs) bands (ev): -16.7140 -16.7140 -7.8585 -7.8585 -7.7689 -7.7689 -2.3819 -2.3819 -2.3015 -2.3015 -1.8699 -1.8699 -1.2399 -1.2399 -0.8008 -0.8008 -0.2386 -0.2386 -0.0628 -0.0628 0.1143 0.1143 3.4863 3.4863 5.4540 5.4540 6.3172 6.3172 6.5192 6.5192 7.5961 7.5961 7.9309 7.9309 11.7951 11.7951 14.6649 14.6649 15.4053 15.4053 16.7768 16.7768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9672 0.2622 ( 2425 PWs) bands (ev): -16.7449 -16.7449 -7.9392 -7.9392 -7.7298 -7.7298 -2.4927 -2.4927 -2.3142 -2.3142 -1.8726 -1.8726 -1.0724 -1.0724 -0.6661 -0.6661 -0.3394 -0.3394 -0.0597 -0.0597 0.1786 0.1786 3.5727 3.5727 5.3357 5.3357 6.4447 6.4447 6.6492 6.6492 7.8311 7.8311 7.9586 7.9586 11.6180 11.6180 13.6618 13.6618 14.7969 14.7969 16.9833 16.9833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9672 0.5446 ( 2426 PWs) bands (ev): -16.7445 -16.7445 -7.9723 -7.9723 -7.6934 -7.6934 -2.5406 -2.5406 -2.3746 -2.3746 -1.8683 -1.8683 -1.0697 -1.0697 -0.5617 -0.5617 -0.3898 -0.3898 -0.0224 -0.0224 0.2573 0.2573 3.7259 3.7259 5.0025 5.0025 6.3957 6.3957 6.5680 6.5680 8.0394 8.0394 8.1298 8.1298 11.6435 11.6435 13.1756 13.1756 14.3023 14.3023 17.0928 17.0928 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9672 0.8270 ( 2430 PWs) bands (ev): -16.7448 -16.7448 -7.9201 -7.9201 -7.7512 -7.7512 -2.4869 -2.4869 -2.3325 -2.3325 -1.8546 -1.8546 -1.0742 -1.0742 -0.6668 -0.6668 -0.3521 -0.3521 -0.0601 -0.0601 0.2027 0.2027 3.6384 3.6384 5.1826 5.1826 6.2568 6.2568 6.8226 6.8226 7.8157 7.8157 8.0919 8.0919 11.6118 11.6118 13.7932 13.7932 14.7264 14.7264 17.0294 17.0294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9672 1.1095 ( 2431 PWs) bands (ev): -16.7451 -16.7451 -7.8435 -7.8435 -7.8303 -7.8303 -2.4256 -2.4256 -2.2924 -2.2924 -1.8255 -1.8255 -1.1529 -1.1529 -0.7620 -0.7620 -0.2496 -0.2496 -0.1100 -0.1100 0.1323 0.1323 3.5751 3.5751 5.6744 5.6744 5.9604 5.9604 6.6044 6.6044 7.9184 7.9184 8.0309 8.0309 11.7108 11.7108 14.9159 14.9159 15.2772 15.2772 15.8751 15.8751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9672-0.8675 ( 2433 PWs) bands (ev): -16.7449 -16.7449 -7.8885 -7.8885 -7.7858 -7.7858 -2.4760 -2.4760 -2.2298 -2.2298 -1.9520 -1.9520 -1.0398 -1.0398 -0.6664 -0.6664 -0.3476 -0.3476 -0.1284 -0.1284 0.1728 0.1728 3.5351 3.5351 5.5044 5.5044 6.3038 6.3038 6.7350 6.7350 7.7500 7.7500 8.0407 8.0407 11.5661 11.5661 14.1549 14.1549 14.6615 14.6615 16.6309 16.6309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9672-0.5851 ( 2438 PWs) bands (ev): -16.7446 -16.7446 -7.9242 -7.9242 -7.7492 -7.7492 -2.5089 -2.5089 -2.2299 -2.2299 -2.0102 -2.0102 -0.9808 -0.9808 -0.5150 -0.5150 -0.4633 -0.4633 -0.1310 -0.1310 0.2002 0.2002 3.5062 3.5062 5.3926 5.3926 6.5776 6.5776 6.8820 6.8820 7.6330 7.6330 7.9650 7.9650 11.4281 11.4281 13.5607 13.5607 14.3658 14.3658 16.9785 16.9785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9672-0.3027 ( 2432 PWs) bands (ev): -16.7449 -16.7449 -7.9164 -7.9164 -7.7557 -7.7557 -2.4826 -2.4826 -2.1925 -2.1925 -1.9884 -1.9884 -1.0398 -1.0398 -0.6564 -0.6564 -0.3432 -0.3432 -0.1330 -0.1330 0.1547 0.1547 3.4860 3.4860 5.6618 5.6618 6.3999 6.3999 6.7009 6.7009 7.6193 7.6193 7.9823 7.9823 11.5775 11.5775 13.9511 13.9511 14.7864 14.7864 16.6010 16.6010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9672-0.0202 ( 2434 PWs) bands (ev): -16.7452 -16.7452 -7.8466 -7.8466 -7.8273 -7.8273 -2.4303 -2.4303 -2.2391 -2.2391 -1.8784 -1.8784 -1.1021 -1.1021 -0.7591 -0.7591 -0.2643 -0.2643 -0.1159 -0.1159 0.0775 0.0775 3.4325 3.4325 5.9071 5.9071 6.2270 6.2270 6.7813 6.7813 7.6374 7.6374 7.7653 7.7653 11.5825 11.5825 14.6400 14.6400 15.3487 15.3487 16.3574 16.3574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7170 0.1311 ( 2427 PWs) bands (ev): -16.8195 -16.8195 -7.9660 -7.9660 -7.8146 -7.8146 -2.4896 -2.4896 -2.2706 -2.2706 -1.7424 -1.7424 -0.9517 -0.9517 -0.5705 -0.5705 -0.3383 -0.3383 -0.1583 -0.1583 0.0344 0.0344 3.4901 3.4901 6.2070 6.2070 6.5725 6.5725 7.0273 7.0273 7.6609 7.6609 7.8237 7.8237 11.2117 11.2117 14.0899 14.0899 15.3745 15.3745 16.0871 16.0871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7170 0.4135 ( 2420 PWs) bands (ev): -16.7886 -16.7886 -7.9834 -7.9834 -7.7482 -7.7482 -2.5276 -2.5276 -2.2569 -2.2569 -1.8677 -1.8677 -1.0183 -1.0183 -0.5096 -0.5096 -0.3730 -0.3730 -0.1053 -0.1053 0.1340 0.1340 3.5489 3.5489 5.7676 5.7676 6.5363 6.5363 6.6763 6.6763 7.7801 7.7801 8.1207 8.1207 11.4217 11.4217 13.4545 13.4545 14.6948 14.6948 16.6150 16.6150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7170 0.6960 ( 2427 PWs) bands (ev): -16.7449 -16.7449 -7.9325 -7.9325 -7.7376 -7.7376 -2.4891 -2.4891 -2.2585 -2.2585 -1.9250 -1.9250 -1.0572 -1.0572 -0.6573 -0.6573 -0.3430 -0.3430 -0.0955 -0.0955 0.1627 0.1627 3.5160 3.5160 5.5282 5.5282 6.4390 6.4390 6.6712 6.6712 7.7073 7.7073 7.9552 7.9552 11.6006 11.6006 13.7641 13.7641 14.8196 14.8196 16.7614 16.7614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7170 0.9784 ( 2439 PWs) bands (ev): -16.7140 -16.7140 -7.8488 -7.8488 -7.7788 -7.7788 -2.3901 -2.3901 -2.2711 -2.2711 -1.8889 -1.8889 -1.2540 -1.2540 -0.7931 -0.7931 -0.2363 -0.2363 -0.0663 -0.0663 0.1133 0.1133 3.4934 3.4934 5.6519 5.6519 6.1161 6.1161 6.3577 6.3577 7.8326 7.8326 7.8699 7.8699 11.8257 11.8257 14.8261 14.8261 15.4289 15.4289 16.3908 16.3908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7170-0.9986 ( 2440 PWs) bands (ev): -16.7140 -16.7140 -7.8398 -7.8398 -7.7880 -7.7880 -2.3927 -2.3927 -2.2529 -2.2529 -1.9016 -1.9016 -1.2618 -1.2618 -0.7932 -0.7932 -0.2322 -0.2322 -0.0688 -0.0688 0.1128 0.1128 3.5039 3.5039 5.7611 5.7611 6.0441 6.0441 6.2548 6.2548 7.7768 7.7768 7.9907 7.9907 11.8518 11.8518 15.0075 15.0075 15.3910 15.3910 16.1962 16.1962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7170-0.7162 ( 2432 PWs) bands (ev): -16.7449 -16.7449 -7.9164 -7.9164 -7.7557 -7.7557 -2.4826 -2.4826 -2.1925 -2.1925 -1.9884 -1.9884 -1.0398 -1.0398 -0.6564 -0.6564 -0.3432 -0.3432 -0.1330 -0.1330 0.1547 0.1547 3.4860 3.4860 5.6618 5.6618 6.3999 6.3999 6.7009 6.7009 7.6193 7.6193 7.9823 7.9823 11.5775 11.5775 13.9511 13.9511 14.7864 14.7864 16.6010 16.6010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7170-0.4338 ( 2430 PWs) bands (ev): -16.7886 -16.7886 -7.9842 -7.9842 -7.7483 -7.7483 -2.5199 -2.5199 -2.2049 -2.2049 -1.9229 -1.9229 -0.9908 -0.9908 -0.4970 -0.4970 -0.3836 -0.3836 -0.1556 -0.1556 0.1296 0.1296 3.5119 3.5119 5.8334 5.8334 6.6128 6.6128 6.7737 6.7737 7.6606 7.6606 8.0627 8.0627 11.4340 11.4340 13.5906 13.5906 14.5935 14.5935 16.5385 16.5385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7170-0.1513 ( 2425 PWs) bands (ev): -16.8194 -16.8194 -7.9801 -7.9801 -7.7997 -7.7997 -2.4894 -2.4894 -2.2585 -2.2585 -1.7574 -1.7574 -0.9475 -0.9475 -0.5693 -0.5693 -0.3326 -0.3326 -0.1802 -0.1802 0.0404 0.0404 3.4925 3.4925 6.1942 6.1942 6.6650 6.6650 6.9456 6.9456 7.6355 7.6355 7.8526 7.8526 11.2634 11.2634 14.1378 14.1378 15.2977 15.2977 15.9733 15.9733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4669 0.0000 ( 2419 PWs) bands (ev): -16.9219 -16.9219 -8.1189 -8.1189 -7.8129 -7.8129 -2.5080 -2.5080 -2.3821 -2.3821 -1.4270 -1.4270 -0.7971 -0.7971 -0.4049 -0.4049 -0.3346 -0.3346 -0.2319 -0.2319 -0.0841 -0.0841 3.6677 3.6677 6.6682 6.6682 6.8651 6.8651 7.3708 7.3708 7.8126 7.8126 7.8542 7.8542 10.5959 10.5959 14.2039 14.2039 14.9743 14.9743 16.2056 16.2056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4669 0.2824 ( 2434 PWs) bands (ev): -16.8922 -16.8922 -8.0856 -8.0856 -7.8002 -7.8002 -2.5184 -2.5184 -2.3351 -2.3351 -1.5387 -1.5387 -0.8757 -0.8757 -0.4103 -0.4103 -0.3547 -0.3547 -0.1961 -0.1961 -0.0310 -0.0310 3.6316 3.6316 6.4785 6.4785 6.8736 6.8736 6.9724 6.9724 7.7595 7.7595 8.0995 8.0995 10.8593 10.8593 13.9818 13.9818 15.0285 15.0285 16.2092 16.2092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4669 0.5649 ( 2425 PWs) bands (ev): -16.8194 -16.8194 -7.9801 -7.9801 -7.7997 -7.7997 -2.4894 -2.4894 -2.2585 -2.2585 -1.7574 -1.7574 -0.9475 -0.9475 -0.5693 -0.5693 -0.3326 -0.3326 -0.1802 -0.1802 0.0404 0.0404 3.4925 3.4925 6.1942 6.1942 6.6650 6.6650 6.9456 6.9456 7.6355 7.6355 7.8526 7.8526 11.2635 11.2635 14.1378 14.1378 15.2977 15.2977 15.9733 15.9733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4669 0.8473 ( 2434 PWs) bands (ev): -16.7452 -16.7452 -7.8466 -7.8466 -7.8273 -7.8273 -2.4303 -2.4303 -2.2391 -2.2391 -1.8784 -1.8784 -1.1021 -1.1021 -0.7591 -0.7591 -0.2643 -0.2643 -0.1159 -0.1159 0.0775 0.0775 3.4325 3.4325 5.9071 5.9071 6.2270 6.2270 6.7813 6.7813 7.6374 7.6374 7.7653 7.7653 11.5825 11.5825 14.6400 14.6400 15.3487 15.3487 16.3574 16.3574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4669-1.1297 ( 2426 PWs) bands (ev): -16.7140 -16.7140 -7.8585 -7.8585 -7.7689 -7.7689 -2.3819 -2.3819 -2.3015 -2.3015 -1.8699 -1.8699 -1.2399 -1.2399 -0.8008 -0.8008 -0.2386 -0.2386 -0.0628 -0.0628 0.1144 0.1144 3.4863 3.4863 5.4540 5.4540 6.3172 6.3172 6.5192 6.5192 7.5961 7.5961 7.9309 7.9309 11.7951 11.7951 14.6649 14.6649 15.4053 15.4053 16.7768 16.7768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4669-0.8473 ( 2434 PWs) bands (ev): -16.7452 -16.7452 -7.8466 -7.8466 -7.8273 -7.8273 -2.4303 -2.4303 -2.2391 -2.2391 -1.8784 -1.8784 -1.1021 -1.1021 -0.7591 -0.7591 -0.2643 -0.2643 -0.1159 -0.1159 0.0775 0.0775 3.4325 3.4325 5.9071 5.9071 6.2270 6.2270 6.7813 6.7813 7.6374 7.6374 7.7653 7.7653 11.5825 11.5825 14.6400 14.6400 15.3487 15.3487 16.3574 16.3574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4669-0.5649 ( 2425 PWs) bands (ev): -16.8194 -16.8194 -7.9801 -7.9801 -7.7997 -7.7997 -2.4894 -2.4894 -2.2585 -2.2585 -1.7574 -1.7574 -0.9475 -0.9475 -0.5693 -0.5693 -0.3326 -0.3326 -0.1802 -0.1802 0.0404 0.0404 3.4925 3.4925 6.1942 6.1942 6.6650 6.6650 6.9456 6.9456 7.6355 7.6355 7.8526 7.8526 11.2635 11.2635 14.1378 14.1378 15.2977 15.2977 15.9733 15.9733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4669-0.2824 ( 2434 PWs) bands (ev): -16.8922 -16.8922 -8.0856 -8.0856 -7.8002 -7.8002 -2.5184 -2.5184 -2.3351 -2.3351 -1.5387 -1.5387 -0.8757 -0.8757 -0.4103 -0.4103 -0.3547 -0.3547 -0.1961 -0.1961 -0.0310 -0.0310 3.6316 3.6316 6.4785 6.4785 6.8736 6.8736 6.9724 6.9724 7.7595 7.7595 8.0995 8.0995 10.8593 10.8593 13.9818 13.9818 15.0285 15.0285 16.2092 16.2092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4334-0.2622 ( 2425 PWs) bands (ev): -16.8922 -16.8922 -8.0728 -8.0728 -7.8159 -7.8159 -2.5141 -2.5141 -2.3387 -2.3387 -1.5241 -1.5241 -0.8608 -0.8608 -0.4253 -0.4253 -0.3828 -0.3828 -0.1535 -0.1535 -0.0534 -0.0534 3.5995 3.5995 6.5637 6.5637 6.9079 6.9079 6.9907 6.9907 7.6921 7.6921 8.0750 8.0750 10.7298 10.7298 13.9806 13.9806 15.2675 15.2675 16.1696 16.1696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4334 0.0202 ( 2413 PWs) bands (ev): -16.9218 -16.9218 -8.1373 -8.1373 -7.7941 -7.7941 -2.5080 -2.5080 -2.3821 -2.3821 -1.4205 -1.4205 -0.7970 -0.7970 -0.4099 -0.4099 -0.3487 -0.3487 -0.2218 -0.2218 -0.0792 -0.0792 3.6627 3.6627 6.6472 6.6472 6.9142 6.9142 7.3340 7.3340 7.7324 7.7324 7.9460 7.9460 10.5963 10.5963 14.1767 14.1767 14.9661 14.9661 16.1867 16.1867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4334 0.3027 ( 2428 PWs) bands (ev): -16.8921 -16.8921 -8.1158 -8.1158 -7.7684 -7.7684 -2.5193 -2.5193 -2.3342 -2.3342 -1.5377 -1.5377 -0.8805 -0.8805 -0.4090 -0.4090 -0.3434 -0.3434 -0.2224 -0.2224 -0.0132 -0.0132 3.6438 3.6438 6.3507 6.3507 6.8959 6.8959 7.0081 7.0081 7.8264 7.8264 8.0819 8.0819 10.9404 10.9404 14.0333 14.0333 14.7465 14.7465 16.3690 16.3690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4334 0.5851 ( 2428 PWs) bands (ev): -16.8194 -16.8194 -7.9925 -7.9925 -7.7882 -7.7882 -2.4874 -2.4874 -2.2618 -2.2618 -1.7492 -1.7492 -0.9462 -0.9462 -0.5817 -0.5817 -0.3275 -0.3275 -0.1900 -0.1900 0.0547 0.0547 3.5145 3.5145 6.0648 6.0648 6.6639 6.6639 6.9301 6.9301 7.6807 7.6807 7.9424 7.9424 11.2848 11.2848 14.2884 14.2884 15.1149 15.1149 15.9991 15.9991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4334-1.3919 ( 2433 PWs) bands (ev): -16.7452 -16.7452 -7.8452 -7.8452 -7.8286 -7.8286 -2.4278 -2.4278 -2.2679 -2.2679 -1.8499 -1.8499 -1.1276 -1.1276 -0.7621 -0.7621 -0.2553 -0.2553 -0.1129 -0.1129 0.1047 0.1047 3.5014 3.5014 5.7701 5.7701 6.1088 6.1088 6.6865 6.6865 7.7650 7.7650 7.9240 7.9240 11.6476 11.6476 14.7603 14.7603 15.3043 15.3043 16.1217 16.1217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4334-1.1095 ( 2432 PWs) bands (ev): -16.7140 -16.7140 -7.8559 -7.8559 -7.7716 -7.7716 -2.3851 -2.3851 -2.2918 -2.2918 -1.8756 -1.8756 -1.2444 -1.2444 -0.7976 -0.7976 -0.2383 -0.2383 -0.0639 -0.0639 0.1140 0.1140 3.4874 3.4874 5.5129 5.5129 6.2483 6.2483 6.4706 6.4706 7.6757 7.6757 7.9147 7.9147 11.8033 11.8033 14.7060 14.7060 15.4156 15.4156 16.6293 16.6293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4334-0.8270 ( 2421 PWs) bands (ev): -16.7452 -16.7452 -7.8471 -7.8471 -7.8268 -7.8268 -2.4315 -2.4315 -2.2254 -2.2254 -1.8919 -1.8919 -1.0916 -1.0916 -0.7567 -0.7567 -0.2692 -0.2692 -0.1172 -0.1172 0.0664 0.0664 3.4052 3.4052 5.9847 5.9847 6.2567 6.2567 6.8287 6.8287 7.6229 7.6229 7.6511 7.6511 11.5551 11.5551 14.5971 14.5971 15.3689 15.3689 16.4789 16.4789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4334-0.5446 ( 2427 PWs) bands (ev): -16.8195 -16.8195 -7.9660 -7.9660 -7.8146 -7.8146 -2.4896 -2.4896 -2.2706 -2.2706 -1.7424 -1.7424 -0.9517 -0.9517 -0.5705 -0.5705 -0.3383 -0.3383 -0.1583 -0.1583 0.0344 0.0344 3.4901 3.4901 6.2070 6.2070 6.5725 6.5725 7.0273 7.0273 7.6609 7.6609 7.8237 7.8237 11.2117 11.2117 14.0899 14.0899 15.3745 15.3745 16.0871 16.0871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1832-0.3933 ( 2413 PWs) bands (ev): -16.9218 -16.9218 -8.1373 -8.1373 -7.7941 -7.7941 -2.5080 -2.5080 -2.3821 -2.3821 -1.4205 -1.4205 -0.7970 -0.7970 -0.4099 -0.4099 -0.3487 -0.3487 -0.2218 -0.2218 -0.0792 -0.0792 3.6627 3.6627 6.6472 6.6472 6.9142 6.9142 7.3340 7.3340 7.7324 7.7324 7.9460 7.9460 10.5963 10.5963 14.1767 14.1767 14.9661 14.9661 16.1867 16.1867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1832-0.1108 ( 2414 PWs) bands (ev): -16.9921 -16.9921 -8.2774 -8.2774 -7.7571 -7.7571 -2.5297 -2.5297 -2.4597 -2.4597 -1.2445 -1.2445 -0.6334 -0.6334 -0.4420 -0.4420 -0.2933 -0.2933 -0.1896 -0.1896 -0.1047 -0.1047 3.8051 3.8051 7.0182 7.0182 7.2825 7.2825 7.5390 7.5390 7.7459 7.7459 7.9930 7.9930 9.9439 9.9439 13.6885 13.6885 14.3420 14.3420 16.6500 16.6500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1832 0.1716 ( 2407 PWs) bands (ev): -16.9920 -16.9920 -8.3010 -8.3010 -7.7295 -7.7295 -2.5380 -2.5380 -2.4579 -2.4579 -1.2527 -1.2527 -0.6593 -0.6593 -0.4361 -0.4361 -0.2810 -0.2810 -0.1607 -0.1607 -0.1119 -0.1119 3.8397 3.8397 6.9351 6.9351 7.1845 7.1845 7.3352 7.3352 7.9308 7.9308 8.1169 8.1169 10.0837 10.0837 13.5723 13.5723 14.2758 14.2758 16.5835 16.5836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1832 0.4540 ( 2413 PWs) bands (ev): -16.9216 -16.9216 -8.1749 -8.1749 -7.7555 -7.7555 -2.5082 -2.5082 -2.3821 -2.3821 -1.4045 -1.4045 -0.7968 -0.7968 -0.4259 -0.4259 -0.3712 -0.3712 -0.2051 -0.2051 -0.0677 -0.0677 3.6503 3.6503 6.6315 6.6315 6.9811 6.9811 7.2689 7.2689 7.6713 7.6713 8.0262 8.0262 10.6002 10.6002 14.1194 14.1194 14.9494 14.9494 16.0038 16.0038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1832-1.5230 ( 2423 PWs) bands (ev): -16.8193 -16.8193 -7.9665 -7.9665 -7.8182 -7.8182 -2.4858 -2.4858 -2.3020 -2.3020 -1.6913 -1.6913 -0.9609 -0.9609 -0.5906 -0.5906 -0.3543 -0.3543 -0.1311 -0.1311 0.0601 0.0601 3.5391 3.5391 5.9377 5.9377 6.4085 6.4085 7.1238 7.1238 7.7885 7.7885 8.0053 8.0053 11.1304 11.1304 14.2348 14.2348 15.3979 15.3979 16.2804 16.2804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1832-1.2406 ( 2430 PWs) bands (ev): -16.7448 -16.7448 -7.9201 -7.9201 -7.7512 -7.7512 -2.4869 -2.4869 -2.3325 -2.3325 -1.8546 -1.8546 -1.0742 -1.0742 -0.6668 -0.6668 -0.3521 -0.3521 -0.0601 -0.0601 0.2027 0.2027 3.6384 3.6384 5.1826 5.1826 6.2568 6.2568 6.8226 6.8226 7.8157 7.8157 8.0919 8.0919 11.6118 11.6118 13.7932 13.7932 14.7264 14.7264 17.0294 17.0294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1832-0.9581 ( 2427 PWs) bands (ev): -16.7449 -16.7449 -7.9325 -7.9325 -7.7376 -7.7376 -2.4891 -2.4891 -2.2585 -2.2585 -1.9250 -1.9250 -1.0572 -1.0572 -0.6573 -0.6573 -0.3430 -0.3430 -0.0955 -0.0955 0.1627 0.1627 3.5160 3.5160 5.5282 5.5282 6.4390 6.4390 6.6712 6.6712 7.7073 7.7073 7.9552 7.9552 11.6006 11.6006 13.7641 13.7641 14.8196 14.8196 16.7614 16.7614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1832-0.6757 ( 2425 PWs) bands (ev): -16.8194 -16.8194 -7.9801 -7.9801 -7.7997 -7.7997 -2.4894 -2.4894 -2.2585 -2.2585 -1.7574 -1.7574 -0.9475 -0.9475 -0.5693 -0.5693 -0.3326 -0.3326 -0.1802 -0.1802 0.0404 0.0404 3.4925 3.4925 6.1942 6.1942 6.6650 6.6650 6.9456 6.9456 7.6355 7.6355 7.8526 7.8526 11.2635 11.2635 14.1378 14.1378 15.2977 15.2977 15.9733 15.9733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0669-0.5244 ( 2428 PWs) bands (ev): -16.8921 -16.8921 -8.1158 -8.1158 -7.7684 -7.7684 -2.5193 -2.5193 -2.3342 -2.3342 -1.5377 -1.5377 -0.8805 -0.8805 -0.4090 -0.4090 -0.3434 -0.3434 -0.2224 -0.2224 -0.0132 -0.0132 3.6438 3.6438 6.3507 6.3507 6.8959 6.8959 7.0081 7.0081 7.8264 7.8264 8.0819 8.0819 10.9404 10.9404 14.0333 14.0333 14.7465 14.7465 16.3690 16.3690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0669-0.2419 ( 2407 PWs) bands (ev): -16.9920 -16.9920 -8.3010 -8.3010 -7.7295 -7.7295 -2.5380 -2.5380 -2.4579 -2.4579 -1.2527 -1.2527 -0.6593 -0.6593 -0.4361 -0.4361 -0.2810 -0.2810 -0.1607 -0.1607 -0.1119 -0.1119 3.8397 3.8397 6.9351 6.9351 7.1845 7.1845 7.3352 7.3352 7.9308 7.9308 8.1169 8.1169 10.0837 10.0837 13.5723 13.5723 14.2758 14.2758 16.5835 16.5836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0669 0.0405 ( 2417 PWs) bands (ev): -17.0324 -17.0324 -8.3985 -8.3985 -7.6864 -7.6864 -2.5589 -2.5589 -2.5025 -2.5025 -1.1969 -1.1969 -0.5796 -0.5796 -0.4861 -0.4861 -0.2527 -0.2527 -0.1514 -0.1514 0.0114 0.0114 3.9413 3.9413 7.2319 7.2319 7.3180 7.3180 7.3595 7.3595 8.0588 8.0588 8.1225 8.1225 9.7308 9.7308 13.0704 13.0704 13.8752 13.8752 17.2385 17.2387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0669 0.3229 ( 2411 PWs) bands (ev): -16.9918 -16.9918 -8.3315 -8.3315 -7.6963 -7.6963 -2.5280 -2.5280 -2.4684 -2.4684 -1.2464 -1.2464 -0.6248 -0.6248 -0.4891 -0.4891 -0.2817 -0.2817 -0.1700 -0.1700 -0.0867 -0.0867 3.7996 3.7996 7.0994 7.0994 7.2797 7.2797 7.4421 7.4421 7.6888 7.6888 7.9904 7.9904 10.1012 10.1012 13.4616 13.4616 14.2904 14.2904 16.5606 16.5606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0669-1.6541 ( 2411 PWs) bands (ev): -16.8918 -16.8918 -8.1213 -8.1213 -7.7703 -7.7703 -2.5065 -2.5065 -2.3441 -2.3441 -1.4861 -1.4861 -0.8282 -0.8282 -0.4819 -0.4819 -0.4115 -0.4115 -0.1220 -0.1220 -0.0540 -0.0540 3.5528 3.5528 6.4013 6.4013 7.0175 7.0175 7.2628 7.2628 7.6484 7.6484 7.9623 7.9623 10.6022 10.6022 14.0600 14.0600 15.1694 15.1694 16.2096 16.2096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0669-1.3717 ( 2422 PWs) bands (ev): -16.7884 -16.7884 -7.9379 -7.9379 -7.8016 -7.8016 -2.5122 -2.5122 -2.3145 -2.3145 -1.8013 -1.8013 -0.9763 -0.9763 -0.5306 -0.5306 -0.4410 -0.4410 -0.0596 -0.0596 0.1532 0.1532 3.5876 3.5876 5.3372 5.3372 6.6563 6.6563 6.9224 6.9224 7.9362 7.9362 8.0143 8.0143 11.2160 11.2160 13.6550 13.6550 14.7805 14.7805 16.5899 16.5899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0669-1.0892 ( 2430 PWs) bands (ev): -16.7446 -16.7446 -7.9511 -7.9511 -7.7184 -7.7184 -2.5237 -2.5237 -2.3183 -2.3183 -1.9238 -1.9238 -1.0292 -1.0292 -0.5417 -0.5417 -0.4230 -0.4230 -0.0726 -0.0726 0.2278 0.2278 3.6059 3.6059 5.1986 5.1986 6.4882 6.4882 6.7098 6.7098 7.8529 7.8529 8.0494 8.0494 11.5370 11.5370 13.3636 13.3636 14.3371 14.3371 17.0269 17.0269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0669-0.8068 ( 2430 PWs) bands (ev): -16.7886 -16.7886 -7.9842 -7.9842 -7.7483 -7.7483 -2.5199 -2.5199 -2.2049 -2.2049 -1.9229 -1.9229 -0.9908 -0.9908 -0.4970 -0.4970 -0.3836 -0.3836 -0.1556 -0.1556 0.1296 0.1296 3.5119 3.5119 5.8334 5.8334 6.6128 6.6128 6.7737 6.7737 7.6606 7.6606 8.0627 8.0627 11.4340 11.4340 13.5906 13.5906 14.5935 14.5935 16.5385 16.5385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3171-0.6555 ( 2428 PWs) bands (ev): -16.8194 -16.8194 -7.9925 -7.9925 -7.7882 -7.7882 -2.4874 -2.4874 -2.2618 -2.2618 -1.7492 -1.7492 -0.9462 -0.9462 -0.5817 -0.5817 -0.3275 -0.3275 -0.1900 -0.1900 0.0547 0.0547 3.5145 3.5145 6.0648 6.0648 6.6639 6.6639 6.9301 6.9301 7.6807 7.6807 7.9424 7.9424 11.2848 11.2848 14.2884 14.2884 15.1149 15.1149 15.9991 15.9991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3171-0.3730 ( 2413 PWs) bands (ev): -16.9216 -16.9216 -8.1749 -8.1749 -7.7555 -7.7555 -2.5082 -2.5082 -2.3821 -2.3821 -1.4045 -1.4045 -0.7968 -0.7968 -0.4259 -0.4259 -0.3712 -0.3712 -0.2051 -0.2051 -0.0677 -0.0677 3.6503 3.6503 6.6315 6.6315 6.9811 6.9811 7.2689 7.2689 7.6713 7.6713 8.0262 8.0262 10.6002 10.6002 14.1194 14.1194 14.9494 14.9494 16.0038 16.0038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3171-0.0906 ( 2411 PWs) bands (ev): -16.9918 -16.9918 -8.3315 -8.3315 -7.6963 -7.6963 -2.5280 -2.5280 -2.4684 -2.4684 -1.2464 -1.2464 -0.6248 -0.6248 -0.4891 -0.4891 -0.2817 -0.2817 -0.1700 -0.1700 -0.0867 -0.0867 3.7996 3.7996 7.0994 7.0994 7.2797 7.2797 7.4421 7.4421 7.6888 7.6888 7.9904 7.9904 10.1012 10.1012 13.4616 13.4616 14.2904 14.2904 16.5606 16.5606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3171 0.1918 ( 2424 PWs) bands (ev): -16.9916 -16.9916 -8.3509 -8.3509 -7.6729 -7.6729 -2.5374 -2.5374 -2.4656 -2.4656 -1.2545 -1.2545 -0.6559 -0.6559 -0.4709 -0.4709 -0.2785 -0.2785 -0.1440 -0.1440 -0.0892 -0.0892 3.8345 3.8345 6.9571 6.9571 7.1845 7.1845 7.3423 7.3423 7.8248 7.8248 8.1143 8.1143 10.2535 10.2535 13.3327 13.3327 14.2335 14.2335 16.4741 16.4741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3171-1.7852 ( 2414 PWs) bands (ev): -16.9213 -16.9213 -8.2066 -8.2066 -7.7229 -7.7229 -2.5085 -2.5085 -2.3819 -2.3819 -1.3881 -1.3881 -0.7966 -0.7966 -0.4456 -0.4456 -0.3852 -0.3852 -0.1932 -0.1932 -0.0565 -0.0565 3.6379 3.6379 6.6415 6.6415 6.9859 6.9859 7.2375 7.2375 7.6617 7.6617 8.0555 8.0555 10.6088 10.6088 14.0705 14.0705 14.9449 14.9449 15.7581 15.7581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3171-1.5028 ( 2416 PWs) bands (ev): -16.8192 -16.8192 -7.9810 -7.9810 -7.8045 -7.8045 -2.4844 -2.4844 -2.3036 -2.3036 -1.6842 -1.6842 -0.9593 -0.9593 -0.6009 -0.6009 -0.3528 -0.3528 -0.1429 -0.1429 0.0775 0.0775 3.5632 3.5632 5.8294 5.8294 6.4222 6.4222 7.0625 7.0625 7.8942 7.8942 8.0434 8.0434 11.1489 11.1489 14.3914 14.3914 15.2378 15.2378 16.1571 16.1571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3171-1.2203 ( 2433 PWs) bands (ev): -16.7448 -16.7448 -7.9006 -7.9006 -7.7727 -7.7727 -2.4803 -2.4803 -2.2922 -2.2922 -1.8922 -1.8922 -1.0587 -1.0587 -0.6641 -0.6641 -0.3557 -0.3557 -0.0921 -0.0921 0.1924 0.1924 3.5958 3.5958 5.3115 5.3115 6.2486 6.2486 6.8060 6.8060 7.8102 7.8102 8.0693 8.0693 11.5883 11.5883 13.9843 13.9843 14.6974 14.6974 16.8160 16.8160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3171-0.9379 ( 2432 PWs) bands (ev): -16.7449 -16.7449 -7.9164 -7.9164 -7.7557 -7.7557 -2.4826 -2.4826 -2.1925 -2.1925 -1.9884 -1.9884 -1.0398 -1.0398 -0.6564 -0.6564 -0.3432 -0.3432 -0.1330 -0.1330 0.1547 0.1547 3.4860 3.4860 5.6618 5.6618 6.3999 6.3999 6.7009 6.7009 7.6193 7.6193 7.9823 7.9823 11.5775 11.5775 13.9511 13.9511 14.7864 14.7864 16.6010 16.6010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.4341 0.2622 ( 2433 PWs) bands (ev): -16.7452 -16.7452 -7.8452 -7.8452 -7.8286 -7.8286 -2.4278 -2.4278 -2.2679 -2.2679 -1.8499 -1.8499 -1.1276 -1.1276 -0.7621 -0.7621 -0.2553 -0.2553 -0.1129 -0.1129 0.1047 0.1047 3.5014 3.5014 5.7701 5.7701 6.1088 6.1088 6.6865 6.6865 7.7650 7.7650 7.9240 7.9240 11.6476 11.6476 14.7603 14.7603 15.3043 15.3043 16.1217 16.1217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.4341 0.5446 ( 2423 PWs) bands (ev): -16.8193 -16.8193 -7.9665 -7.9665 -7.8182 -7.8182 -2.4858 -2.4858 -2.3020 -2.3020 -1.6913 -1.6913 -0.9609 -0.9609 -0.5906 -0.5906 -0.3543 -0.3543 -0.1311 -0.1311 0.0601 0.0601 3.5391 3.5391 5.9377 5.9377 6.4085 6.4085 7.1238 7.1238 7.7885 7.7885 8.0053 8.0053 11.1304 11.1304 14.2348 14.2348 15.3979 15.3979 16.2804 16.2804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.4341 0.8270 ( 2411 PWs) bands (ev): -16.8918 -16.8918 -8.1213 -8.1213 -7.7703 -7.7703 -2.5065 -2.5065 -2.3441 -2.3441 -1.4861 -1.4861 -0.8282 -0.8282 -0.4819 -0.4819 -0.4115 -0.4115 -0.1220 -0.1220 -0.0540 -0.0540 3.5528 3.5528 6.4013 6.4013 7.0175 7.0175 7.2628 7.2628 7.6484 7.6484 7.9623 7.9623 10.6022 10.6022 14.0600 14.0600 15.1694 15.1694 16.2096 16.2096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.4341 1.1095 ( 2414 PWs) bands (ev): -16.9213 -16.9213 -8.2066 -8.2066 -7.7229 -7.7229 -2.5085 -2.5085 -2.3819 -2.3819 -1.3881 -1.3881 -0.7966 -0.7966 -0.4456 -0.4456 -0.3852 -0.3852 -0.1932 -0.1932 -0.0565 -0.0565 3.6379 3.6379 6.6415 6.6415 6.9859 6.9859 7.2375 7.2375 7.6617 7.6617 8.0555 8.0555 10.6088 10.6088 14.0705 14.0705 14.9449 14.9449 15.7581 15.7581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.4341-0.8675 ( 2426 PWs) bands (ev): -16.8917 -16.8917 -8.1544 -8.1544 -7.7327 -7.7327 -2.5117 -2.5117 -2.3399 -2.3399 -1.4997 -1.4997 -0.8534 -0.8534 -0.4579 -0.4579 -0.3840 -0.3840 -0.1886 -0.1886 -0.0063 -0.0063 3.5966 3.5966 6.2258 6.2258 7.0148 7.0148 7.2411 7.2411 7.7658 7.7658 7.9690 7.9690 10.8181 10.8181 14.2269 14.2269 14.5426 14.5426 16.1696 16.1696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.4341-0.5851 ( 2421 PWs) bands (ev): -16.8192 -16.8192 -7.9933 -7.9933 -7.7914 -7.7914 -2.4840 -2.4840 -2.2939 -2.2939 -1.6970 -1.6970 -0.9537 -0.9537 -0.6058 -0.6058 -0.3412 -0.3412 -0.1639 -0.1639 0.0814 0.0814 3.5654 3.5654 5.8200 5.8200 6.4937 6.4937 6.9913 6.9913 7.9091 7.9091 8.0368 8.0368 11.2042 11.2042 14.5820 14.5820 14.9233 14.9233 16.1495 16.1495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.4341-0.3027 ( 2424 PWs) bands (ev): -16.7451 -16.7451 -7.8427 -7.8427 -7.8311 -7.8311 -2.4249 -2.4249 -2.3016 -2.3016 -1.8163 -1.8163 -1.1633 -1.1633 -0.7612 -0.7612 -0.2479 -0.2479 -0.1088 -0.1088 0.1437 0.1437 3.6072 3.6072 5.6459 5.6459 5.8910 5.8910 6.5722 6.5722 7.9943 7.9943 8.0570 8.0570 11.7365 11.7365 14.9939 14.9939 15.2899 15.2899 15.7416 15.7416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.4341-0.0202 ( 2440 PWs) bands (ev): -16.7140 -16.7140 -7.8398 -7.8398 -7.7880 -7.7880 -2.3927 -2.3927 -2.2529 -2.2529 -1.9016 -1.9016 -1.2618 -1.2618 -0.7932 -0.7932 -0.2322 -0.2322 -0.0688 -0.0688 0.1128 0.1128 3.5039 3.5039 5.7611 5.7611 6.0441 6.0441 6.2548 6.2548 7.7768 7.7768 7.9907 7.9907 11.8518 11.8518 15.0075 15.0075 15.3910 15.3910 16.1962 16.1962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1839 0.1311 ( 2432 PWs) bands (ev): -16.7140 -16.7140 -7.8559 -7.8559 -7.7716 -7.7716 -2.3851 -2.3851 -2.2918 -2.2918 -1.8756 -1.8756 -1.2444 -1.2444 -0.7976 -0.7976 -0.2383 -0.2383 -0.0639 -0.0639 0.1140 0.1140 3.4874 3.4874 5.5129 5.5129 6.2483 6.2483 6.4706 6.4706 7.6757 7.6757 7.9147 7.9147 11.8033 11.8033 14.7060 14.7060 15.4156 15.4156 16.6293 16.6293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1839 0.4135 ( 2430 PWs) bands (ev): -16.7448 -16.7448 -7.9201 -7.9201 -7.7512 -7.7512 -2.4869 -2.4869 -2.3325 -2.3325 -1.8546 -1.8546 -1.0742 -1.0742 -0.6668 -0.6668 -0.3521 -0.3521 -0.0601 -0.0601 0.2027 0.2027 3.6384 3.6384 5.1826 5.1826 6.2568 6.2568 6.8226 6.8226 7.8157 7.8157 8.0919 8.0919 11.6118 11.6118 13.7932 13.7932 14.7264 14.7264 17.0294 17.0294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1839 0.6960 ( 2422 PWs) bands (ev): -16.7884 -16.7884 -7.9379 -7.9379 -7.8016 -7.8016 -2.5122 -2.5122 -2.3145 -2.3145 -1.8013 -1.8013 -0.9763 -0.9763 -0.5306 -0.5306 -0.4410 -0.4410 -0.0596 -0.0596 0.1532 0.1532 3.5876 3.5876 5.3372 5.3372 6.6563 6.6563 6.9224 6.9224 7.9362 7.9362 8.0143 8.0143 11.2160 11.2160 13.6550 13.6550 14.7805 14.7805 16.5899 16.5899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1839 0.9784 ( 2416 PWs) bands (ev): -16.8192 -16.8192 -7.9810 -7.9810 -7.8045 -7.8045 -2.4844 -2.4844 -2.3036 -2.3036 -1.6842 -1.6842 -0.9593 -0.9593 -0.6009 -0.6009 -0.3528 -0.3528 -0.1429 -0.1429 0.0775 0.0775 3.5632 3.5632 5.8294 5.8294 6.4222 6.4222 7.0625 7.0625 7.8942 7.8942 8.0434 8.0434 11.1489 11.1489 14.3914 14.3914 15.2378 15.2378 16.1571 16.1571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1839-0.9986 ( 2421 PWs) bands (ev): -16.8192 -16.8192 -7.9933 -7.9933 -7.7914 -7.7914 -2.4840 -2.4840 -2.2939 -2.2939 -1.6970 -1.6970 -0.9537 -0.9537 -0.6058 -0.6058 -0.3412 -0.3412 -0.1639 -0.1639 0.0814 0.0814 3.5654 3.5654 5.8200 5.8200 6.4937 6.4937 6.9913 6.9913 7.9091 7.9091 8.0368 8.0368 11.2042 11.2042 14.5820 14.5820 14.9233 14.9233 16.1495 16.1496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1839-0.7162 ( 2418 PWs) bands (ev): -16.7884 -16.7884 -7.9390 -7.9390 -7.8013 -7.8013 -2.5045 -2.5045 -2.2793 -2.2793 -1.8394 -1.8394 -0.9426 -0.9426 -0.5292 -0.5292 -0.4531 -0.4531 -0.1042 -0.1042 0.1487 0.1487 3.5464 3.5464 5.4021 5.4021 6.7235 6.7235 7.0598 7.0598 7.7984 7.7984 7.9455 7.9455 11.2343 11.2343 13.8097 13.8097 14.6610 14.6610 16.5029 16.5029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1839-0.4338 ( 2433 PWs) bands (ev): -16.7448 -16.7448 -7.9006 -7.9006 -7.7727 -7.7727 -2.4803 -2.4803 -2.2922 -2.2922 -1.8922 -1.8922 -1.0587 -1.0587 -0.6641 -0.6641 -0.3557 -0.3557 -0.0921 -0.0921 0.1924 0.1924 3.5958 3.5958 5.3115 5.3115 6.2486 6.2486 6.8060 6.8060 7.8102 7.8102 8.0693 8.0693 11.5883 11.5883 13.9843 13.9843 14.6974 14.6974 16.8160 16.8160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1839-0.1513 ( 2439 PWs) bands (ev): -16.7140 -16.7140 -7.8488 -7.8488 -7.7788 -7.7788 -2.3901 -2.3901 -2.2711 -2.2711 -1.8889 -1.8889 -1.2540 -1.2540 -0.7931 -0.7931 -0.2363 -0.2363 -0.0663 -0.0663 0.1133 0.1133 3.4934 3.4934 5.6519 5.6519 6.1161 6.1161 6.3577 6.3577 7.8326 7.8326 7.8699 7.8699 11.8257 11.8257 14.8261 14.8261 15.4289 15.4289 16.3908 16.3908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9337 0.0000 ( 2421 PWs) bands (ev): -16.7452 -16.7452 -7.8471 -7.8471 -7.8268 -7.8268 -2.4315 -2.4315 -2.2254 -2.2254 -1.8919 -1.8919 -1.0916 -1.0916 -0.7567 -0.7567 -0.2692 -0.2692 -0.1172 -0.1172 0.0664 0.0664 3.4052 3.4052 5.9847 5.9847 6.2567 6.2567 6.8287 6.8287 7.6229 7.6229 7.6511 7.6511 11.5551 11.5551 14.5971 14.5971 15.3689 15.3689 16.4789 16.4789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9337 0.2824 ( 2427 PWs) bands (ev): -16.7449 -16.7449 -7.9325 -7.9325 -7.7376 -7.7376 -2.4891 -2.4891 -2.2585 -2.2585 -1.9250 -1.9250 -1.0572 -1.0572 -0.6573 -0.6573 -0.3430 -0.3430 -0.0955 -0.0955 0.1627 0.1627 3.5160 3.5160 5.5282 5.5282 6.4390 6.4390 6.6712 6.6712 7.7073 7.7073 7.9552 7.9552 11.6006 11.6006 13.7641 13.7641 14.8196 14.8196 16.7614 16.7614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9337 0.5649 ( 2430 PWs) bands (ev): -16.7446 -16.7446 -7.9511 -7.9511 -7.7184 -7.7184 -2.5237 -2.5237 -2.3183 -2.3183 -1.9238 -1.9238 -1.0292 -1.0292 -0.5417 -0.5417 -0.4230 -0.4230 -0.0726 -0.0726 0.2278 0.2278 3.6059 3.6059 5.1986 5.1986 6.4882 6.4882 6.7098 6.7098 7.8529 7.8529 8.0494 8.0494 11.5370 11.5370 13.3636 13.3636 14.3371 14.3371 17.0269 17.0269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9337 0.8473 ( 2433 PWs) bands (ev): -16.7448 -16.7448 -7.9006 -7.9006 -7.7727 -7.7727 -2.4803 -2.4803 -2.2922 -2.2922 -1.8922 -1.8922 -1.0587 -1.0587 -0.6641 -0.6641 -0.3557 -0.3557 -0.0921 -0.0921 0.1924 0.1924 3.5958 3.5958 5.3115 5.3115 6.2486 6.2486 6.8060 6.8060 7.8102 7.8102 8.0693 8.0693 11.5883 11.5883 13.9843 13.9843 14.6974 14.6974 16.8160 16.8160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9337-1.1297 ( 2424 PWs) bands (ev): -16.7451 -16.7451 -7.8427 -7.8427 -7.8311 -7.8311 -2.4249 -2.4249 -2.3016 -2.3016 -1.8163 -1.8163 -1.1633 -1.1633 -0.7611 -0.7611 -0.2479 -0.2479 -0.1088 -0.1088 0.1437 0.1437 3.6072 3.6072 5.6459 5.6459 5.8910 5.8910 6.5722 6.5722 7.9943 7.9943 8.0570 8.0570 11.7365 11.7365 14.9939 14.9939 15.2899 15.2899 15.7416 15.7416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9337-0.8473 ( 2433 PWs) bands (ev): -16.7448 -16.7448 -7.9006 -7.9006 -7.7727 -7.7727 -2.4803 -2.4803 -2.2922 -2.2922 -1.8922 -1.8922 -1.0587 -1.0587 -0.6641 -0.6641 -0.3557 -0.3557 -0.0921 -0.0921 0.1924 0.1924 3.5958 3.5958 5.3115 5.3115 6.2486 6.2486 6.8060 6.8060 7.8102 7.8102 8.0693 8.0693 11.5883 11.5883 13.9843 13.9843 14.6974 14.6974 16.8160 16.8160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9337-0.5649 ( 2430 PWs) bands (ev): -16.7446 -16.7446 -7.9511 -7.9511 -7.7184 -7.7184 -2.5237 -2.5237 -2.3183 -2.3183 -1.9238 -1.9238 -1.0292 -1.0292 -0.5417 -0.5417 -0.4230 -0.4230 -0.0726 -0.0726 0.2278 0.2278 3.6059 3.6059 5.1986 5.1986 6.4882 6.4882 6.7098 6.7098 7.8529 7.8529 8.0494 8.0494 11.5370 11.5370 13.3636 13.3636 14.3371 14.3371 17.0269 17.0269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9337-0.2824 ( 2427 PWs) bands (ev): -16.7449 -16.7449 -7.9325 -7.9325 -7.7376 -7.7376 -2.4891 -2.4891 -2.2585 -2.2585 -1.9250 -1.9250 -1.0572 -1.0572 -0.6573 -0.6573 -0.3430 -0.3430 -0.0955 -0.0955 0.1627 0.1627 3.5160 3.5160 5.5282 5.5282 6.4390 6.4390 6.6712 6.6712 7.7073 7.7073 7.9552 7.9552 11.6006 11.6006 13.7641 13.7641 14.8196 14.8196 16.7614 16.7614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6836-0.1311 ( 2427 PWs) bands (ev): -16.8195 -16.8195 -7.9660 -7.9660 -7.8146 -7.8146 -2.4896 -2.4896 -2.2706 -2.2706 -1.7424 -1.7424 -0.9517 -0.9517 -0.5705 -0.5705 -0.3383 -0.3383 -0.1583 -0.1583 0.0344 0.0344 3.4901 3.4901 6.2070 6.2070 6.5725 6.5725 7.0273 7.0273 7.6609 7.6609 7.8237 7.8237 11.2117 11.2117 14.0899 14.0899 15.3745 15.3745 16.0871 16.0871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6836 0.1513 ( 2425 PWs) bands (ev): -16.8194 -16.8194 -7.9801 -7.9801 -7.7997 -7.7997 -2.4894 -2.4894 -2.2585 -2.2585 -1.7574 -1.7574 -0.9475 -0.9475 -0.5693 -0.5693 -0.3326 -0.3326 -0.1802 -0.1802 0.0404 0.0404 3.4925 3.4925 6.1942 6.1942 6.6650 6.6650 6.9456 6.9456 7.6355 7.6355 7.8526 7.8526 11.2634 11.2634 14.1378 14.1378 15.2977 15.2977 15.9733 15.9733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6836 0.4338 ( 2430 PWs) bands (ev): -16.7886 -16.7886 -7.9842 -7.9842 -7.7483 -7.7483 -2.5199 -2.5199 -2.2049 -2.2049 -1.9229 -1.9229 -0.9908 -0.9908 -0.4970 -0.4970 -0.3836 -0.3836 -0.1556 -0.1556 0.1296 0.1296 3.5119 3.5119 5.8334 5.8334 6.6128 6.6128 6.7737 6.7737 7.6606 7.6606 8.0627 8.0627 11.4340 11.4340 13.5906 13.5906 14.5935 14.5935 16.5385 16.5385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6836 0.7162 ( 2432 PWs) bands (ev): -16.7449 -16.7449 -7.9164 -7.9164 -7.7557 -7.7557 -2.4826 -2.4826 -2.1925 -2.1925 -1.9884 -1.9884 -1.0398 -1.0398 -0.6564 -0.6564 -0.3432 -0.3432 -0.1330 -0.1330 0.1547 0.1547 3.4860 3.4860 5.6618 5.6618 6.3999 6.3999 6.7009 6.7009 7.6193 7.6193 7.9823 7.9823 11.5775 11.5775 13.9511 13.9511 14.7864 14.7864 16.6010 16.6010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6836-1.2608 ( 2440 PWs) bands (ev): -16.7140 -16.7140 -7.8398 -7.8398 -7.7880 -7.7880 -2.3927 -2.3927 -2.2529 -2.2529 -1.9016 -1.9016 -1.2618 -1.2618 -0.7932 -0.7932 -0.2322 -0.2322 -0.0688 -0.0688 0.1128 0.1128 3.5039 3.5039 5.7611 5.7611 6.0441 6.0441 6.2548 6.2548 7.7768 7.7768 7.9907 7.9907 11.8518 11.8518 15.0075 15.0075 15.3910 15.3910 16.1962 16.1962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6836-0.9784 ( 2439 PWs) bands (ev): -16.7140 -16.7140 -7.8488 -7.8488 -7.7788 -7.7788 -2.3901 -2.3901 -2.2711 -2.2711 -1.8889 -1.8889 -1.2540 -1.2540 -0.7931 -0.7931 -0.2363 -0.2363 -0.0663 -0.0663 0.1133 0.1133 3.4934 3.4934 5.6519 5.6519 6.1161 6.1161 6.3577 6.3577 7.8326 7.8326 7.8699 7.8699 11.8257 11.8257 14.8261 14.8261 15.4289 15.4289 16.3908 16.3908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6836-0.6960 ( 2427 PWs) bands (ev): -16.7449 -16.7449 -7.9325 -7.9325 -7.7376 -7.7376 -2.4891 -2.4891 -2.2585 -2.2585 -1.9250 -1.9250 -1.0572 -1.0572 -0.6573 -0.6573 -0.3430 -0.3430 -0.0955 -0.0955 0.1627 0.1627 3.5160 3.5160 5.5282 5.5282 6.4390 6.4390 6.6712 6.6712 7.7073 7.7073 7.9552 7.9552 11.6006 11.6006 13.7641 13.7641 14.8196 14.8196 16.7614 16.7614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6836-0.4135 ( 2420 PWs) bands (ev): -16.7886 -16.7886 -7.9834 -7.9834 -7.7482 -7.7482 -2.5276 -2.5276 -2.2569 -2.2569 -1.8677 -1.8677 -1.0183 -1.0183 -0.5096 -0.5096 -0.3730 -0.3730 -0.1053 -0.1053 0.1340 0.1340 3.5489 3.5489 5.7676 5.7676 6.5363 6.5363 6.6763 6.6763 7.7801 7.7801 8.1207 8.1207 11.4217 11.4217 13.4545 13.4545 14.6948 14.6948 16.6150 16.6150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6501-0.3933 ( 2424 PWs) bands (ev): -16.7885 -16.7885 -7.9718 -7.9718 -7.7615 -7.7615 -2.5284 -2.5284 -2.3019 -2.3019 -1.8182 -1.8182 -1.0261 -1.0261 -0.5243 -0.5243 -0.3814 -0.3814 -0.0564 -0.0564 0.1394 0.1394 3.5846 3.5846 5.5915 5.5915 6.5239 6.5239 6.6716 6.6716 7.9215 7.9215 8.1302 8.1302 11.3427 11.3427 13.4367 13.4367 14.7670 14.7670 16.6953 16.6953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6501-0.1108 ( 2426 PWs) bands (ev): -16.8194 -16.8194 -7.9594 -7.9594 -7.8233 -7.8233 -2.4879 -2.4879 -2.2890 -2.2890 -1.7148 -1.7148 -0.9574 -0.9574 -0.5798 -0.5798 -0.3468 -0.3468 -0.1368 -0.1368 0.0413 0.0413 3.5088 3.5088 6.0930 6.0930 6.4661 6.4661 7.1144 7.1144 7.7021 7.7021 7.9039 7.9039 11.1575 11.1575 14.1292 14.1292 15.4062 15.4062 16.2358 16.2359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6501 0.1716 ( 2428 PWs) bands (ev): -16.8194 -16.8194 -7.9925 -7.9925 -7.7882 -7.7882 -2.4874 -2.4874 -2.2618 -2.2618 -1.7492 -1.7492 -0.9462 -0.9462 -0.5817 -0.5817 -0.3275 -0.3275 -0.1900 -0.1900 0.0547 0.0547 3.5145 3.5145 6.0648 6.0648 6.6639 6.6639 6.9301 6.9301 7.6807 7.6807 7.9424 7.9424 11.2848 11.2848 14.2884 14.2884 15.1149 15.1149 15.9991 15.9991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6501 0.4540 ( 2432 PWs) bands (ev): -16.7885 -16.7885 -7.9739 -7.9739 -7.7615 -7.7615 -2.5099 -2.5099 -2.1879 -2.1879 -1.9398 -1.9398 -0.9561 -0.9561 -0.5027 -0.5027 -0.4063 -0.4063 -0.1747 -0.1747 0.1297 0.1297 3.4930 3.4930 5.7489 5.7489 6.6939 6.6939 6.9356 6.9356 7.6263 7.6263 7.9840 7.9840 11.3769 11.3769 13.7958 13.7958 14.4907 14.4907 16.5089 16.5089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6501-1.5230 ( 2436 PWs) bands (ev): -16.7449 -16.7449 -7.8971 -7.8971 -7.7768 -7.7768 -2.4770 -2.4770 -2.1735 -2.1735 -2.0069 -2.0069 -1.0312 -1.0312 -0.6642 -0.6642 -0.3402 -0.3402 -0.1477 -0.1477 0.1578 0.1578 3.4929 3.4929 5.6514 5.6514 6.3680 6.3680 6.6938 6.6938 7.6480 7.6480 8.0185 8.0185 11.5618 11.5618 14.1378 14.1378 14.6973 14.6973 16.5572 16.5572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6501-1.2406 ( 2443 PWs) bands (ev): -16.7140 -16.7140 -7.8349 -7.8349 -7.7929 -7.7929 -2.3934 -2.3934 -2.2458 -2.2458 -1.9066 -1.9066 -1.2645 -1.2645 -0.7947 -0.7947 -0.2296 -0.2296 -0.0700 -0.0700 0.1126 0.1126 3.5095 3.5095 5.7782 5.7782 6.0457 6.0457 6.2200 6.2200 7.7357 7.7357 8.0456 8.0456 11.8636 11.8636 15.1595 15.1595 15.2981 15.2981 16.1236 16.1236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6501-0.9581 ( 2432 PWs) bands (ev): -16.7140 -16.7140 -7.8559 -7.8559 -7.7716 -7.7716 -2.3851 -2.3851 -2.2918 -2.2918 -1.8756 -1.8756 -1.2444 -1.2444 -0.7976 -0.7976 -0.2383 -0.2383 -0.0639 -0.0639 0.1140 0.1140 3.4874 3.4874 5.5129 5.5129 6.2483 6.2483 6.4706 6.4706 7.6757 7.6757 7.9147 7.9147 11.8033 11.8033 14.7060 14.7060 15.4156 15.4156 16.6293 16.6293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6501-0.6757 ( 2425 PWs) bands (ev): -16.7449 -16.7449 -7.9392 -7.9392 -7.7298 -7.7298 -2.4927 -2.4927 -2.3142 -2.3142 -1.8726 -1.8726 -1.0724 -1.0724 -0.6661 -0.6661 -0.3394 -0.3394 -0.0597 -0.0597 0.1786 0.1786 3.5727 3.5727 5.3357 5.3357 6.4447 6.4447 6.6492 6.6492 7.8311 7.8311 7.9586 7.9586 11.6180 11.6180 13.6618 13.6618 14.7969 14.7969 16.9833 16.9833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3999-0.5244 ( 2426 PWs) bands (ev): -16.8194 -16.8194 -7.9594 -7.9594 -7.8233 -7.8233 -2.4879 -2.4879 -2.2890 -2.2890 -1.7148 -1.7148 -0.9574 -0.9574 -0.5798 -0.5798 -0.3468 -0.3468 -0.1368 -0.1368 0.0413 0.0413 3.5088 3.5088 6.0930 6.0930 6.4661 6.4661 7.1144 7.1144 7.7021 7.7021 7.9039 7.9039 11.1575 11.1575 14.1292 14.1292 15.4062 15.4062 16.2359 16.2359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3999-0.2419 ( 2413 PWs) bands (ev): -16.8920 -16.8920 -8.0899 -8.0899 -7.8012 -7.8012 -2.5091 -2.5091 -2.3425 -2.3425 -1.5024 -1.5024 -0.8415 -0.8415 -0.4535 -0.4535 -0.4057 -0.4057 -0.1142 -0.1142 -0.0732 -0.0732 3.5669 3.5669 6.5261 6.5261 6.9666 6.9666 7.0994 7.0994 7.6644 7.6644 8.0198 8.0198 10.6232 10.6232 14.0083 14.0083 15.3234 15.3234 16.3130 16.3131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3999 0.0405 ( 2413 PWs) bands (ev): -16.9216 -16.9216 -8.1749 -8.1749 -7.7555 -7.7555 -2.5082 -2.5082 -2.3821 -2.3821 -1.4045 -1.4045 -0.7968 -0.7968 -0.4259 -0.4259 -0.3712 -0.3712 -0.2051 -0.2051 -0.0677 -0.0677 3.6503 3.6503 6.6315 6.6315 6.9811 6.9811 7.2689 7.2689 7.6713 7.6713 8.0262 8.0262 10.6002 10.6002 14.1194 14.1194 14.9494 14.9494 16.0038 16.0038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3999 0.3229 ( 2431 PWs) bands (ev): -16.8919 -16.8919 -8.1428 -8.1428 -7.7419 -7.7419 -2.5164 -2.5164 -2.3364 -2.3364 -1.5217 -1.5217 -0.8726 -0.8726 -0.4263 -0.4263 -0.3588 -0.3588 -0.2165 -0.2165 -0.0035 -0.0035 3.6291 3.6291 6.2529 6.2529 6.9556 6.9556 7.1037 7.1037 7.8342 7.8342 8.0295 8.0295 10.9249 10.9249 14.1604 14.1604 14.5233 14.5233 16.3481 16.3481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3999-1.6541 ( 2427 PWs) bands (ev): -16.8192 -16.8192 -7.9975 -7.9975 -7.7851 -7.7851 -2.4851 -2.4851 -2.2772 -2.2772 -1.7236 -1.7236 -0.9484 -0.9484 -0.5984 -0.5984 -0.3293 -0.3293 -0.1833 -0.1833 0.0712 0.0712 3.5446 3.5446 5.9129 5.9129 6.5878 6.5878 6.9482 6.9482 7.7981 7.7981 8.0168 8.0168 11.2612 11.2612 14.5325 14.5325 14.8788 14.8788 16.1107 16.1107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3999-1.3717 ( 2431 PWs) bands (ev): -16.7451 -16.7451 -7.8435 -7.8435 -7.8303 -7.8303 -2.4256 -2.4256 -2.2924 -2.2924 -1.8255 -1.8255 -1.1529 -1.1529 -0.7620 -0.7620 -0.2496 -0.2496 -0.1100 -0.1100 0.1323 0.1323 3.5751 3.5751 5.6744 5.6744 5.9604 5.9604 6.6044 6.6044 7.9184 7.9184 8.0309 8.0309 11.7108 11.7108 14.9159 14.9159 15.2772 15.2772 15.8751 15.8751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3999-1.0892 ( 2439 PWs) bands (ev): -16.7140 -16.7140 -7.8488 -7.8488 -7.7788 -7.7788 -2.3901 -2.3901 -2.2711 -2.2711 -1.8889 -1.8889 -1.2540 -1.2540 -0.7931 -0.7931 -0.2363 -0.2363 -0.0663 -0.0663 0.1133 0.1133 3.4934 3.4934 5.6519 5.6519 6.1161 6.1161 6.3577 6.3577 7.8326 7.8326 7.8699 7.8699 11.8257 11.8257 14.8261 14.8261 15.4289 15.4289 16.3908 16.3908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3999-0.8068 ( 2434 PWs) bands (ev): -16.7452 -16.7452 -7.8466 -7.8466 -7.8273 -7.8273 -2.4303 -2.4303 -2.2391 -2.2391 -1.8784 -1.8784 -1.1021 -1.1021 -0.7591 -0.7591 -0.2643 -0.2643 -0.1159 -0.1159 0.0775 0.0775 3.4325 3.4325 5.9071 5.9071 6.2270 6.2270 6.7813 6.7813 7.6374 7.6374 7.7653 7.7653 11.5825 11.5825 14.6400 14.6400 15.3487 15.3487 16.3574 16.3574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1498-0.6555 ( 2428 PWs) bands (ev): -16.8194 -16.8194 -7.9925 -7.9925 -7.7882 -7.7882 -2.4874 -2.4874 -2.2618 -2.2618 -1.7492 -1.7492 -0.9462 -0.9462 -0.5817 -0.5817 -0.3275 -0.3275 -0.1900 -0.1900 0.0547 0.0547 3.5145 3.5145 6.0648 6.0648 6.6639 6.6639 6.9301 6.9301 7.6807 7.6807 7.9424 7.9424 11.2848 11.2848 14.2884 14.2884 15.1149 15.1149 15.9991 15.9991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1498-0.3730 ( 2413 PWs) bands (ev): -16.9216 -16.9216 -8.1749 -8.1749 -7.7555 -7.7555 -2.5082 -2.5082 -2.3821 -2.3821 -1.4045 -1.4045 -0.7968 -0.7968 -0.4259 -0.4259 -0.3712 -0.3712 -0.2051 -0.2051 -0.0677 -0.0677 3.6503 3.6503 6.6315 6.6315 6.9811 6.9811 7.2689 7.2689 7.6713 7.6713 8.0262 8.0262 10.6002 10.6002 14.1194 14.1194 14.9494 14.9494 16.0038 16.0038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1498-0.0906 ( 2411 PWs) bands (ev): -16.9918 -16.9918 -8.3315 -8.3315 -7.6963 -7.6963 -2.5280 -2.5280 -2.4684 -2.4684 -1.2464 -1.2464 -0.6248 -0.6248 -0.4891 -0.4891 -0.2817 -0.2817 -0.1700 -0.1700 -0.0867 -0.0867 3.7996 3.7996 7.0994 7.0994 7.2797 7.2797 7.4421 7.4421 7.6888 7.6888 7.9904 7.9904 10.1012 10.1012 13.4616 13.4616 14.2904 14.2904 16.5606 16.5606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1498 0.1918 ( 2424 PWs) bands (ev): -16.9916 -16.9916 -8.3509 -8.3509 -7.6729 -7.6729 -2.5374 -2.5374 -2.4656 -2.4656 -1.2545 -1.2545 -0.6559 -0.6559 -0.4709 -0.4709 -0.2785 -0.2785 -0.1440 -0.1440 -0.0892 -0.0892 3.8345 3.8345 6.9571 6.9571 7.1845 7.1845 7.3423 7.3423 7.8248 7.8248 8.1143 8.1143 10.2535 10.2535 13.3327 13.3327 14.2335 14.2335 16.4741 16.4741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1498-1.7852 ( 2414 PWs) bands (ev): -16.9213 -16.9213 -8.2066 -8.2066 -7.7229 -7.7229 -2.5085 -2.5085 -2.3819 -2.3819 -1.3881 -1.3881 -0.7966 -0.7966 -0.4456 -0.4456 -0.3852 -0.3852 -0.1932 -0.1932 -0.0565 -0.0565 3.6379 3.6379 6.6415 6.6415 6.9859 6.9859 7.2375 7.2375 7.6617 7.6617 8.0555 8.0555 10.6088 10.6088 14.0705 14.0705 14.9449 14.9449 15.7581 15.7581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1498-1.5028 ( 2416 PWs) bands (ev): -16.8192 -16.8192 -7.9810 -7.9810 -7.8045 -7.8045 -2.4844 -2.4844 -2.3036 -2.3036 -1.6842 -1.6842 -0.9593 -0.9593 -0.6009 -0.6009 -0.3528 -0.3528 -0.1429 -0.1429 0.0775 0.0775 3.5632 3.5632 5.8294 5.8294 6.4222 6.4222 7.0625 7.0625 7.8942 7.8942 8.0434 8.0434 11.1489 11.1489 14.3914 14.3914 15.2378 15.2378 16.1571 16.1571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1498-1.2203 ( 2433 PWs) bands (ev): -16.7448 -16.7448 -7.9006 -7.9006 -7.7727 -7.7727 -2.4803 -2.4803 -2.2922 -2.2922 -1.8922 -1.8922 -1.0587 -1.0587 -0.6641 -0.6641 -0.3557 -0.3557 -0.0921 -0.0921 0.1924 0.1924 3.5958 3.5958 5.3115 5.3115 6.2486 6.2486 6.8060 6.8060 7.8102 7.8102 8.0693 8.0693 11.5883 11.5883 13.9843 13.9843 14.6974 14.6974 16.8160 16.8160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1498-0.9379 ( 2432 PWs) bands (ev): -16.7449 -16.7449 -7.9164 -7.9164 -7.7557 -7.7557 -2.4826 -2.4826 -2.1925 -2.1925 -1.9884 -1.9884 -1.0398 -1.0398 -0.6564 -0.6564 -0.3432 -0.3432 -0.1330 -0.1330 0.1547 0.1547 3.4860 3.4860 5.6618 5.6618 6.3999 6.3999 6.7009 6.7009 7.6193 7.6193 7.9823 7.9823 11.5775 11.5775 13.9511 13.9511 14.7864 14.7864 16.6010 16.6010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1004-0.7866 ( 2432 PWs) bands (ev): -16.7885 -16.7885 -7.9739 -7.9739 -7.7615 -7.7615 -2.5099 -2.5099 -2.1879 -2.1879 -1.9398 -1.9398 -0.9561 -0.9561 -0.5027 -0.5027 -0.4063 -0.4063 -0.1747 -0.1747 0.1297 0.1297 3.4930 3.4930 5.7489 5.7489 6.6939 6.6939 6.9356 6.9356 7.6263 7.6263 7.9840 7.9840 11.3769 11.3769 13.7958 13.7958 14.4907 14.4907 16.5089 16.5089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1004-0.5041 ( 2431 PWs) bands (ev): -16.8919 -16.8919 -8.1428 -8.1428 -7.7419 -7.7419 -2.5164 -2.5164 -2.3364 -2.3364 -1.5217 -1.5217 -0.8726 -0.8726 -0.4263 -0.4263 -0.3588 -0.3588 -0.2165 -0.2165 -0.0035 -0.0035 3.6291 3.6291 6.2529 6.2529 6.9556 6.9556 7.1037 7.1037 7.8342 7.8342 8.0295 8.0295 10.9249 10.9249 14.1604 14.1604 14.5233 14.5233 16.3481 16.3481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1004-0.2217 ( 2424 PWs) bands (ev): -16.9916 -16.9916 -8.3509 -8.3509 -7.6729 -7.6729 -2.5374 -2.5374 -2.4656 -2.4656 -1.2545 -1.2545 -0.6559 -0.6559 -0.4709 -0.4709 -0.2785 -0.2785 -0.1440 -0.1440 -0.0892 -0.0892 3.8345 3.8345 6.9571 6.9571 7.1845 7.1845 7.3423 7.3423 7.8248 7.8248 8.1143 8.1143 10.2535 10.2535 13.3327 13.3327 14.2335 14.2335 16.4741 16.4741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1004 0.0607 ( 2417 PWs) bands (ev): -17.0319 -17.0319 -8.4501 -8.4501 -7.6238 -7.6238 -2.5593 -2.5593 -2.5178 -2.5178 -1.2224 -1.2224 -0.5639 -0.5639 -0.5238 -0.5238 -0.2555 -0.2555 -0.0897 -0.0897 0.0156 0.0156 3.9787 3.9787 7.0767 7.0767 7.2316 7.2316 7.3206 7.3206 8.1043 8.1043 8.1670 8.1670 10.0731 10.0731 12.7479 12.7479 13.8109 13.8109 17.2212 17.2214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1004-1.9163 ( 2428 PWs) bands (ev): -16.9915 -16.9915 -8.3695 -8.3695 -7.6524 -7.6524 -2.5295 -2.5295 -2.4737 -2.4737 -1.2498 -1.2498 -0.6337 -0.6337 -0.5016 -0.5016 -0.2824 -0.2824 -0.1513 -0.1513 -0.0720 -0.0720 3.8060 3.8060 7.1576 7.1576 7.2280 7.2280 7.3038 7.3038 7.7097 7.7097 8.0285 8.0285 10.2587 10.2587 13.2692 13.2692 14.2359 14.2359 16.4732 16.4732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1004-1.6338 ( 2423 PWs) bands (ev): -16.8916 -16.8916 -8.1464 -8.1464 -7.7435 -7.7435 -2.5077 -2.5077 -2.3429 -2.3429 -1.4850 -1.4850 -0.8333 -0.8333 -0.4838 -0.4838 -0.4034 -0.4034 -0.1542 -0.1542 -0.0239 -0.0239 3.5651 3.5651 6.2819 6.2819 7.0402 7.0402 7.3366 7.3366 7.6676 7.6676 7.9393 7.9393 10.6832 10.6832 14.1372 14.1372 14.8577 14.8577 16.0972 16.0972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1004-1.3514 ( 2418 PWs) bands (ev): -16.7884 -16.7884 -7.9390 -7.9390 -7.8013 -7.8013 -2.5045 -2.5045 -2.2793 -2.2793 -1.8394 -1.8394 -0.9426 -0.9426 -0.5292 -0.5292 -0.4531 -0.4531 -0.1042 -0.1042 0.1487 0.1487 3.5464 3.5464 5.4021 5.4021 6.7235 6.7235 7.0598 7.0598 7.7984 7.7984 7.9455 7.9455 11.2343 11.2343 13.8097 13.8097 14.6610 14.6610 16.5029 16.5029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1004-1.0690 ( 2438 PWs) bands (ev): -16.7446 -16.7446 -7.9242 -7.9242 -7.7492 -7.7492 -2.5089 -2.5089 -2.2299 -2.2299 -2.0102 -2.0102 -0.9808 -0.9808 -0.5150 -0.5150 -0.4633 -0.4633 -0.1310 -0.1310 0.2002 0.2002 3.5062 3.5062 5.3926 5.3926 6.5776 6.5776 6.8820 6.8820 7.6330 7.6330 7.9650 7.9650 11.4281 11.4281 13.5607 13.5607 14.3658 14.3658 16.9785 16.9785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6507 0.1311 ( 2436 PWs) bands (ev): -16.7449 -16.7449 -7.8971 -7.8971 -7.7768 -7.7768 -2.4770 -2.4770 -2.1735 -2.1735 -2.0069 -2.0069 -1.0312 -1.0312 -0.6642 -0.6642 -0.3402 -0.3402 -0.1477 -0.1477 0.1578 0.1578 3.4929 3.4929 5.6514 5.6514 6.3680 6.3680 6.6938 6.6938 7.6480 7.6480 8.0185 8.0185 11.5618 11.5618 14.1378 14.1378 14.6973 14.6973 16.5572 16.5572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6507 0.4135 ( 2427 PWs) bands (ev): -16.8192 -16.8192 -7.9975 -7.9975 -7.7851 -7.7851 -2.4851 -2.4851 -2.2772 -2.2772 -1.7236 -1.7236 -0.9484 -0.9484 -0.5984 -0.5984 -0.3293 -0.3293 -0.1833 -0.1833 0.0712 0.0712 3.5446 3.5446 5.9129 5.9129 6.5878 6.5878 6.9482 6.9482 7.7981 7.7981 8.0168 8.0168 11.2612 11.2612 14.5325 14.5325 14.8788 14.8788 16.1107 16.1107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6507 0.6960 ( 2414 PWs) bands (ev): -16.9213 -16.9213 -8.2066 -8.2066 -7.7229 -7.7229 -2.5085 -2.5085 -2.3819 -2.3819 -1.3881 -1.3881 -0.7966 -0.7966 -0.4456 -0.4456 -0.3852 -0.3852 -0.1932 -0.1932 -0.0565 -0.0565 3.6379 3.6379 6.6415 6.6415 6.9859 6.9859 7.2375 7.2375 7.6617 7.6617 8.0555 8.0555 10.6088 10.6088 14.0705 14.0705 14.9449 14.9449 15.7581 15.7581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6507 0.9784 ( 2428 PWs) bands (ev): -16.9915 -16.9915 -8.3695 -8.3695 -7.6524 -7.6524 -2.5295 -2.5295 -2.4737 -2.4737 -1.2498 -1.2498 -0.6337 -0.6337 -0.5016 -0.5016 -0.2824 -0.2824 -0.1513 -0.1513 -0.0720 -0.0720 3.8060 3.8060 7.1576 7.1576 7.2280 7.2280 7.3038 7.3038 7.7097 7.7097 8.0285 8.0285 10.2587 10.2587 13.2692 13.2692 14.2359 14.2359 16.4732 16.4732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6507-0.9986 ( 2429 PWs) bands (ev): -16.9914 -16.9914 -8.3767 -8.3767 -7.6436 -7.6436 -2.5339 -2.5339 -2.4721 -2.4721 -1.2532 -1.2532 -0.6477 -0.6477 -0.4919 -0.4919 -0.2820 -0.2820 -0.1422 -0.1422 -0.0715 -0.0715 3.8205 3.8205 7.0386 7.0386 7.2101 7.2101 7.3265 7.3265 7.7405 7.7405 8.0796 8.0796 10.3263 10.3263 13.2115 13.2115 14.2143 14.2143 16.4347 16.4347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6507-0.7162 ( 2406 PWs) bands (ev): -16.9212 -16.9212 -8.2186 -8.2186 -7.7105 -7.7105 -2.5087 -2.5087 -2.3818 -2.3818 -1.3812 -1.3812 -0.7965 -0.7965 -0.4542 -0.4542 -0.3898 -0.3898 -0.1890 -0.1890 -0.0520 -0.0520 3.6328 3.6328 6.6518 6.6518 6.9719 6.9719 7.2293 7.2293 7.6731 7.6731 8.0563 8.0563 10.6137 10.6137 14.0520 14.0520 14.9503 14.9503 15.6490 15.6490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6507-0.4338 ( 2421 PWs) bands (ev): -16.8192 -16.8192 -7.9933 -7.9933 -7.7914 -7.7914 -2.4840 -2.4840 -2.2939 -2.2939 -1.6970 -1.6970 -0.9537 -0.9537 -0.6058 -0.6058 -0.3412 -0.3412 -0.1639 -0.1639 0.0814 0.0814 3.5654 3.5654 5.8200 5.8200 6.4937 6.4937 6.9913 6.9913 7.9091 7.9091 8.0368 8.0368 11.2042 11.2042 14.5820 14.5820 14.9233 14.9233 16.1495 16.1496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6507-0.1513 ( 2433 PWs) bands (ev): -16.7449 -16.7449 -7.8885 -7.8885 -7.7858 -7.7858 -2.4760 -2.4760 -2.2298 -2.2298 -1.9520 -1.9520 -1.0398 -1.0398 -0.6664 -0.6664 -0.3476 -0.3476 -0.1284 -0.1284 0.1728 0.1728 3.5351 3.5351 5.5044 5.5044 6.3038 6.3038 6.7350 6.7350 7.7500 7.7500 8.0407 8.0407 11.5661 11.5661 14.1549 14.1549 14.6615 14.6615 16.6309 16.6309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4006 0.0000 ( 2443 PWs) bands (ev): -16.7140 -16.7140 -7.8349 -7.8349 -7.7929 -7.7929 -2.3934 -2.3934 -2.2458 -2.2458 -1.9066 -1.9066 -1.2645 -1.2645 -0.7947 -0.7947 -0.2296 -0.2296 -0.0700 -0.0700 0.1126 0.1126 3.5095 3.5095 5.7782 5.7782 6.0457 6.0457 6.2200 6.2200 7.7357 7.7357 8.0456 8.0456 11.8636 11.8636 15.1595 15.1595 15.2981 15.2981 16.1236 16.1236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4006 0.2824 ( 2431 PWs) bands (ev): -16.7451 -16.7451 -7.8435 -7.8435 -7.8303 -7.8303 -2.4256 -2.4256 -2.2924 -2.2924 -1.8255 -1.8255 -1.1529 -1.1529 -0.7620 -0.7620 -0.2496 -0.2496 -0.1100 -0.1100 0.1323 0.1323 3.5751 3.5751 5.6744 5.6744 5.9604 5.9604 6.6044 6.6044 7.9184 7.9184 8.0309 8.0309 11.7108 11.7108 14.9159 14.9159 15.2772 15.2772 15.8751 15.8751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4006 0.5649 ( 2416 PWs) bands (ev): -16.8192 -16.8192 -7.9810 -7.9810 -7.8045 -7.8045 -2.4844 -2.4844 -2.3036 -2.3036 -1.6842 -1.6842 -0.9593 -0.9593 -0.6009 -0.6009 -0.3528 -0.3528 -0.1429 -0.1429 0.0775 0.0775 3.5632 3.5632 5.8294 5.8294 6.4222 6.4222 7.0625 7.0625 7.8942 7.8942 8.0434 8.0434 11.1489 11.1489 14.3914 14.3914 15.2378 15.2378 16.1571 16.1571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4006 0.8473 ( 2423 PWs) bands (ev): -16.8916 -16.8916 -8.1464 -8.1464 -7.7435 -7.7435 -2.5077 -2.5077 -2.3429 -2.3429 -1.4850 -1.4850 -0.8333 -0.8333 -0.4838 -0.4838 -0.4034 -0.4034 -0.1542 -0.1542 -0.0239 -0.0239 3.5651 3.5651 6.2819 6.2819 7.0402 7.0402 7.3366 7.3366 7.6676 7.6676 7.9393 7.9393 10.6832 10.6832 14.1372 14.1372 14.8577 14.8577 16.0972 16.0972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4006-1.1297 ( 2406 PWs) bands (ev): -16.9212 -16.9212 -8.2186 -8.2186 -7.7105 -7.7105 -2.5087 -2.5087 -2.3818 -2.3818 -1.3812 -1.3812 -0.7965 -0.7965 -0.4542 -0.4542 -0.3898 -0.3898 -0.1890 -0.1890 -0.0520 -0.0520 3.6328 3.6328 6.6518 6.6518 6.9719 6.9719 7.2293 7.2293 7.6731 7.6731 8.0563 8.0563 10.6137 10.6137 14.0520 14.0520 14.9503 14.9503 15.6490 15.6490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4006-0.8473 ( 2423 PWs) bands (ev): -16.8916 -16.8916 -8.1464 -8.1464 -7.7435 -7.7435 -2.5077 -2.5077 -2.3429 -2.3429 -1.4850 -1.4850 -0.8333 -0.8333 -0.4838 -0.4838 -0.4034 -0.4034 -0.1542 -0.1542 -0.0239 -0.0239 3.5651 3.5651 6.2819 6.2819 7.0402 7.0402 7.3366 7.3366 7.6676 7.6676 7.9393 7.9393 10.6832 10.6832 14.1372 14.1372 14.8577 14.8577 16.0972 16.0972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4006-0.5649 ( 2416 PWs) bands (ev): -16.8192 -16.8192 -7.9810 -7.9810 -7.8045 -7.8045 -2.4844 -2.4844 -2.3036 -2.3036 -1.6842 -1.6842 -0.9593 -0.9593 -0.6009 -0.6009 -0.3528 -0.3528 -0.1429 -0.1429 0.0775 0.0775 3.5632 3.5632 5.8294 5.8294 6.4222 6.4222 7.0625 7.0625 7.8942 7.8942 8.0434 8.0434 11.1489 11.1489 14.3914 14.3914 15.2378 15.2378 16.1571 16.1571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4006-0.2824 ( 2431 PWs) bands (ev): -16.7451 -16.7451 -7.8435 -7.8435 -7.8303 -7.8303 -2.4256 -2.4256 -2.2924 -2.2924 -1.8255 -1.8255 -1.1529 -1.1529 -0.7620 -0.7620 -0.2496 -0.2496 -0.1100 -0.1100 0.1323 0.1323 3.5751 3.5751 5.6744 5.6744 5.9604 5.9604 6.6044 6.6044 7.9184 7.9184 8.0309 8.0309 11.7108 11.7108 14.9159 14.9159 15.2772 15.2772 15.8751 15.8751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1504-0.1311 ( 2432 PWs) bands (ev): -16.7140 -16.7140 -7.8559 -7.8559 -7.7716 -7.7716 -2.3851 -2.3851 -2.2918 -2.2918 -1.8756 -1.8756 -1.2444 -1.2444 -0.7976 -0.7976 -0.2383 -0.2383 -0.0639 -0.0639 0.1140 0.1140 3.4874 3.4874 5.5129 5.5129 6.2483 6.2483 6.4706 6.4706 7.6757 7.6757 7.9147 7.9147 11.8033 11.8033 14.7060 14.7060 15.4156 15.4156 16.6293 16.6293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1504 0.1513 ( 2439 PWs) bands (ev): -16.7140 -16.7140 -7.8488 -7.8488 -7.7788 -7.7788 -2.3901 -2.3901 -2.2711 -2.2711 -1.8889 -1.8889 -1.2540 -1.2540 -0.7931 -0.7931 -0.2363 -0.2363 -0.0663 -0.0663 0.1133 0.1133 3.4934 3.4934 5.6519 5.6519 6.1161 6.1161 6.3577 6.3577 7.8326 7.8326 7.8699 7.8699 11.8257 11.8257 14.8261 14.8261 15.4289 15.4289 16.3908 16.3908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1504 0.4338 ( 2433 PWs) bands (ev): -16.7448 -16.7448 -7.9006 -7.9006 -7.7727 -7.7727 -2.4803 -2.4803 -2.2922 -2.2922 -1.8922 -1.8922 -1.0587 -1.0587 -0.6641 -0.6641 -0.3557 -0.3557 -0.0921 -0.0921 0.1924 0.1924 3.5958 3.5958 5.3115 5.3115 6.2486 6.2486 6.8060 6.8060 7.8102 7.8102 8.0693 8.0693 11.5883 11.5883 13.9843 13.9843 14.6974 14.6974 16.8160 16.8160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1504 0.7162 ( 2418 PWs) bands (ev): -16.7884 -16.7884 -7.9390 -7.9390 -7.8013 -7.8013 -2.5045 -2.5045 -2.2793 -2.2793 -1.8394 -1.8394 -0.9426 -0.9426 -0.5292 -0.5292 -0.4531 -0.4531 -0.1042 -0.1042 0.1487 0.1487 3.5464 3.5464 5.4021 5.4021 6.7235 6.7235 7.0598 7.0598 7.7984 7.7984 7.9455 7.9455 11.2343 11.2343 13.8097 13.8097 14.6610 14.6610 16.5029 16.5029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1504-1.2608 ( 2421 PWs) bands (ev): -16.8192 -16.8192 -7.9933 -7.9933 -7.7914 -7.7914 -2.4840 -2.4840 -2.2939 -2.2939 -1.6970 -1.6970 -0.9537 -0.9537 -0.6058 -0.6058 -0.3412 -0.3412 -0.1639 -0.1639 0.0814 0.0814 3.5654 3.5654 5.8200 5.8200 6.4937 6.4937 6.9913 6.9913 7.9091 7.9091 8.0368 8.0368 11.2042 11.2042 14.5820 14.5820 14.9233 14.9233 16.1495 16.1496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1504-0.9784 ( 2416 PWs) bands (ev): -16.8192 -16.8192 -7.9810 -7.9810 -7.8045 -7.8045 -2.4844 -2.4844 -2.3036 -2.3036 -1.6842 -1.6842 -0.9593 -0.9593 -0.6009 -0.6009 -0.3528 -0.3528 -0.1429 -0.1429 0.0775 0.0775 3.5632 3.5632 5.8294 5.8294 6.4222 6.4222 7.0625 7.0625 7.8942 7.8942 8.0434 8.0434 11.1489 11.1489 14.3914 14.3914 15.2378 15.2378 16.1571 16.1571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1504-0.6960 ( 2422 PWs) bands (ev): -16.7884 -16.7884 -7.9379 -7.9379 -7.8016 -7.8016 -2.5122 -2.5122 -2.3145 -2.3145 -1.8013 -1.8013 -0.9763 -0.9763 -0.5306 -0.5306 -0.4410 -0.4410 -0.0596 -0.0596 0.1532 0.1532 3.5876 3.5876 5.3372 5.3372 6.6563 6.6563 6.9224 6.9224 7.9362 7.9362 8.0143 8.0143 11.2160 11.2160 13.6550 13.6550 14.7805 14.7805 16.5899 16.5899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1504-0.4135 ( 2430 PWs) bands (ev): -16.7448 -16.7448 -7.9201 -7.9201 -7.7512 -7.7512 -2.4869 -2.4869 -2.3325 -2.3325 -1.8546 -1.8546 -1.0742 -1.0742 -0.6668 -0.6668 -0.3521 -0.3521 -0.0601 -0.0601 0.2027 0.2027 3.6384 3.6384 5.1826 5.1826 6.2568 6.2568 6.8226 6.8226 7.8157 7.8157 8.0919 8.0919 11.6118 11.6118 13.7932 13.7932 14.7264 14.7264 17.0294 17.0294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9003-0.2622 ( 2425 PWs) bands (ev): -16.7449 -16.7449 -7.9392 -7.9392 -7.7298 -7.7298 -2.4927 -2.4927 -2.3142 -2.3142 -1.8726 -1.8726 -1.0724 -1.0724 -0.6661 -0.6661 -0.3394 -0.3394 -0.0597 -0.0597 0.1786 0.1786 3.5727 3.5727 5.3357 5.3357 6.4447 6.4447 6.6492 6.6492 7.8311 7.8311 7.9586 7.9586 11.6180 11.6180 13.6618 13.6618 14.7969 14.7969 16.9833 16.9833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9003 0.0202 ( 2434 PWs) bands (ev): -16.7452 -16.7452 -7.8466 -7.8466 -7.8273 -7.8273 -2.4303 -2.4303 -2.2391 -2.2391 -1.8784 -1.8784 -1.1021 -1.1021 -0.7591 -0.7591 -0.2643 -0.2643 -0.1159 -0.1159 0.0775 0.0775 3.4325 3.4325 5.9071 5.9071 6.2270 6.2270 6.7813 6.7813 7.6374 7.6374 7.7653 7.7653 11.5825 11.5825 14.6400 14.6400 15.3487 15.3487 16.3574 16.3574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9003 0.3027 ( 2432 PWs) bands (ev): -16.7449 -16.7449 -7.9164 -7.9164 -7.7557 -7.7557 -2.4826 -2.4826 -2.1925 -2.1925 -1.9884 -1.9884 -1.0398 -1.0398 -0.6564 -0.6564 -0.3432 -0.3432 -0.1330 -0.1330 0.1547 0.1547 3.4860 3.4860 5.6618 5.6618 6.3999 6.3999 6.7009 6.7009 7.6193 7.6193 7.9823 7.9823 11.5775 11.5775 13.9511 13.9511 14.7864 14.7864 16.6010 16.6010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9003 0.5851 ( 2438 PWs) bands (ev): -16.7446 -16.7446 -7.9242 -7.9242 -7.7492 -7.7492 -2.5089 -2.5089 -2.2299 -2.2299 -2.0102 -2.0102 -0.9808 -0.9808 -0.5150 -0.5150 -0.4633 -0.4633 -0.1310 -0.1310 0.2002 0.2002 3.5062 3.5062 5.3926 5.3926 6.5776 6.5776 6.8820 6.8820 7.6330 7.6330 7.9650 7.9650 11.4281 11.4281 13.5607 13.5607 14.3658 14.3658 16.9785 16.9785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9003-1.3919 ( 2433 PWs) bands (ev): -16.7449 -16.7449 -7.8885 -7.8885 -7.7858 -7.7858 -2.4760 -2.4760 -2.2298 -2.2298 -1.9520 -1.9520 -1.0398 -1.0398 -0.6664 -0.6664 -0.3476 -0.3476 -0.1284 -0.1284 0.1728 0.1728 3.5351 3.5351 5.5044 5.5044 6.3038 6.3038 6.7350 6.7350 7.7500 7.7500 8.0407 8.0407 11.5661 11.5661 14.1549 14.1549 14.6615 14.6615 16.6309 16.6309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9003-1.1095 ( 2431 PWs) bands (ev): -16.7451 -16.7451 -7.8435 -7.8435 -7.8303 -7.8303 -2.4256 -2.4256 -2.2924 -2.2924 -1.8255 -1.8255 -1.1529 -1.1529 -0.7620 -0.7620 -0.2496 -0.2496 -0.1100 -0.1100 0.1323 0.1323 3.5751 3.5751 5.6744 5.6744 5.9604 5.9604 6.6044 6.6044 7.9184 7.9184 8.0309 8.0309 11.7108 11.7108 14.9159 14.9159 15.2772 15.2772 15.8751 15.8751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9003-0.8270 ( 2430 PWs) bands (ev): -16.7448 -16.7448 -7.9201 -7.9201 -7.7512 -7.7512 -2.4869 -2.4869 -2.3325 -2.3325 -1.8546 -1.8546 -1.0742 -1.0742 -0.6668 -0.6668 -0.3521 -0.3521 -0.0601 -0.0601 0.2027 0.2027 3.6384 3.6384 5.1826 5.1826 6.2568 6.2568 6.8226 6.8226 7.8157 7.8157 8.0919 8.0919 11.6118 11.6118 13.7932 13.7932 14.7264 14.7264 17.0294 17.0294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9003-0.5446 ( 2426 PWs) bands (ev): -16.7445 -16.7445 -7.9723 -7.9723 -7.6934 -7.6934 -2.5406 -2.5406 -2.3746 -2.3746 -1.8683 -1.8683 -1.0697 -1.0697 -0.5617 -0.5617 -0.3898 -0.3898 -0.0224 -0.0224 0.2573 0.2573 3.7259 3.7259 5.0025 5.0025 6.3957 6.3957 6.5680 6.5680 8.0394 8.0394 8.1298 8.1298 11.6435 11.6435 13.1756 13.1756 14.3023 14.3023 17.0928 17.0928 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8668 0.5244 ( 2432 PWs) bands (ev): -16.7445 -16.7445 -7.9800 -7.9800 -7.6841 -7.6841 -2.5484 -2.5484 -2.3934 -2.3934 -1.8495 -1.8495 -1.0847 -1.0847 -0.5688 -0.5688 -0.3773 -0.3773 -0.0034 -0.0034 0.2701 0.2701 3.7850 3.7850 4.9161 4.9161 6.3534 6.3534 6.5177 6.5177 8.1072 8.1072 8.1661 8.1661 11.6876 11.6876 13.0986 13.0986 14.2872 14.2872 17.1235 17.1235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8668 0.8068 ( 2426 PWs) bands (ev): -16.7449 -16.7449 -7.9346 -7.9346 -7.7349 -7.7349 -2.4918 -2.4918 -2.3408 -2.3408 -1.8476 -1.8476 -1.0789 -1.0789 -0.6702 -0.6702 -0.3428 -0.3428 -0.0464 -0.0464 0.1960 0.1960 3.6273 3.6273 5.1932 5.1932 6.3391 6.3391 6.7464 6.7464 7.8389 7.8389 8.0432 8.0432 11.6228 11.6228 13.6731 13.6731 14.7579 14.7579 17.1185 17.1185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8668 1.0892 ( 2433 PWs) bands (ev): -16.7452 -16.7452 -7.8452 -7.8452 -7.8286 -7.8286 -2.4278 -2.4278 -2.2679 -2.2679 -1.8499 -1.8499 -1.1276 -1.1276 -0.7621 -0.7621 -0.2553 -0.2553 -0.1129 -0.1129 0.1047 0.1047 3.5014 3.5014 5.7701 5.7701 6.1088 6.1088 6.6865 6.6865 7.7650 7.7650 7.9240 7.9240 11.6476 11.6476 14.7603 14.7603 15.3043 15.3043 16.1217 16.1217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8668 1.3717 ( 2436 PWs) bands (ev): -16.7449 -16.7449 -7.8971 -7.8971 -7.7768 -7.7768 -2.4770 -2.4770 -2.1735 -2.1735 -2.0069 -2.0069 -1.0312 -1.0312 -0.6642 -0.6642 -0.3402 -0.3402 -0.1477 -0.1477 0.1578 0.1578 3.4929 3.4929 5.6514 5.6514 6.3680 6.3680 6.6938 6.6938 7.6480 7.6480 8.0185 8.0185 11.5618 11.5618 14.1378 14.1378 14.6973 14.6973 16.5572 16.5572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8668-0.6054 ( 2452 PWs) bands (ev): -16.7446 -16.7446 -7.9098 -7.9098 -7.7652 -7.7652 -2.5032 -2.5032 -2.1431 -2.1431 -2.0958 -2.0958 -0.9574 -0.9574 -0.4971 -0.4971 -0.4869 -0.4869 -0.1587 -0.1587 0.1894 0.1894 3.4690 3.4690 5.4756 5.4756 6.6162 6.6162 6.9706 6.9706 7.5210 7.5210 7.9276 7.9276 11.3819 11.3819 13.6476 13.6476 14.3739 14.3739 16.9680 16.9680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1170 0.3933 ( 2426 PWs) bands (ev): -16.7449 -16.7449 -7.9346 -7.9346 -7.7349 -7.7349 -2.4918 -2.4918 -2.3408 -2.3408 -1.8476 -1.8476 -1.0789 -1.0789 -0.6702 -0.6702 -0.3428 -0.3428 -0.0464 -0.0464 0.1960 0.1960 3.6273 3.6273 5.1932 5.1932 6.3391 6.3391 6.7464 6.7464 7.8389 7.8389 8.0432 8.0432 11.6228 11.6228 13.6731 13.6731 14.7579 14.7579 17.1185 17.1185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1170 0.6757 ( 2425 PWs) bands (ev): -16.7885 -16.7885 -7.9535 -7.9535 -7.7831 -7.7831 -2.5221 -2.5221 -2.3227 -2.3227 -1.7939 -1.7939 -1.0102 -1.0102 -0.5314 -0.5314 -0.4082 -0.4082 -0.0385 -0.0385 0.1473 0.1473 3.6018 3.6018 5.4137 5.4137 6.5775 6.5775 6.7640 6.7640 7.9890 7.9890 8.0885 8.0885 11.2559 11.2559 13.5165 13.5165 14.8045 14.8045 16.6921 16.6921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1170 0.9581 ( 2423 PWs) bands (ev): -16.8193 -16.8193 -7.9665 -7.9665 -7.8182 -7.8182 -2.4858 -2.4858 -2.3020 -2.3020 -1.6913 -1.6913 -0.9609 -0.9609 -0.5906 -0.5906 -0.3543 -0.3543 -0.1311 -0.1311 0.0601 0.0601 3.5391 3.5391 5.9377 5.9377 6.4085 6.4085 7.1238 7.1238 7.7885 7.7885 8.0053 8.0053 11.1304 11.1304 14.2348 14.2348 15.3979 15.3979 16.2804 16.2804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1170 1.2406 ( 2427 PWs) bands (ev): -16.8192 -16.8192 -7.9975 -7.9975 -7.7851 -7.7851 -2.4851 -2.4851 -2.2772 -2.2772 -1.7236 -1.7236 -0.9484 -0.9484 -0.5984 -0.5984 -0.3293 -0.3293 -0.1833 -0.1833 0.0712 0.0712 3.5446 3.5446 5.9129 5.9129 6.5878 6.5878 6.9482 6.9482 7.7981 7.7981 8.0168 8.0168 11.2612 11.2612 14.5325 14.5325 14.8788 14.8788 16.1107 16.1107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1170-0.7364 ( 2421 PWs) bands (ev): -16.7884 -16.7884 -7.9558 -7.9558 -7.7828 -7.7828 -2.5036 -2.5036 -2.2273 -2.2273 -1.8965 -1.8965 -0.9339 -0.9339 -0.5216 -0.5216 -0.4344 -0.4344 -0.1510 -0.1510 0.1376 0.1376 3.5061 3.5061 5.5698 5.5698 6.7397 6.7397 7.0699 7.0699 7.6720 7.6720 7.9321 7.9321 11.2961 11.2961 13.9009 13.9009 14.5031 14.5031 16.4946 16.4946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1170-0.4540 ( 2433 PWs) bands (ev): -16.7449 -16.7449 -7.8885 -7.8885 -7.7858 -7.7858 -2.4760 -2.4760 -2.2298 -2.2298 -1.9520 -1.9520 -1.0398 -1.0398 -0.6664 -0.6664 -0.3476 -0.3476 -0.1284 -0.1284 0.1728 0.1728 3.5351 3.5351 5.5044 5.5044 6.3038 6.3038 6.7350 6.7350 7.7500 7.7500 8.0407 8.0407 11.5661 11.5661 14.1549 14.1549 14.6615 14.6615 16.6309 16.6309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1170-0.1716 ( 2440 PWs) bands (ev): -16.7140 -16.7140 -7.8398 -7.8398 -7.7880 -7.7880 -2.3927 -2.3927 -2.2529 -2.2529 -1.9016 -1.9016 -1.2618 -1.2618 -0.7932 -0.7932 -0.2322 -0.2322 -0.0688 -0.0688 0.1128 0.1128 3.5039 3.5039 5.7611 5.7611 6.0441 6.0441 6.2548 6.2548 7.7768 7.7768 7.9907 7.9907 11.8518 11.8518 15.0075 15.0075 15.3910 15.3910 16.1962 16.1962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1170 0.1108 ( 2426 PWs) bands (ev): -16.7140 -16.7140 -7.8585 -7.8585 -7.7689 -7.7689 -2.3819 -2.3819 -2.3015 -2.3015 -1.8699 -1.8699 -1.2399 -1.2399 -0.8008 -0.8008 -0.2386 -0.2386 -0.0628 -0.0628 0.1144 0.1144 3.4863 3.4863 5.4540 5.4540 6.3172 6.3172 6.5192 6.5192 7.5961 7.5961 7.9309 7.9309 11.7951 11.7951 14.6649 14.6649 15.4053 15.4053 16.7767 16.7768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3671 0.2622 ( 2433 PWs) bands (ev): -16.7452 -16.7452 -7.8452 -7.8452 -7.8286 -7.8286 -2.4278 -2.4278 -2.2679 -2.2679 -1.8499 -1.8499 -1.1276 -1.1276 -0.7621 -0.7621 -0.2553 -0.2553 -0.1129 -0.1129 0.1047 0.1047 3.5014 3.5014 5.7701 5.7701 6.1088 6.1088 6.6865 6.6865 7.7650 7.7650 7.9240 7.9240 11.6476 11.6476 14.7603 14.7603 15.3043 15.3043 16.1217 16.1217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3671 0.5446 ( 2423 PWs) bands (ev): -16.8193 -16.8193 -7.9665 -7.9665 -7.8182 -7.8182 -2.4858 -2.4858 -2.3020 -2.3020 -1.6913 -1.6913 -0.9609 -0.9609 -0.5906 -0.5906 -0.3543 -0.3543 -0.1311 -0.1311 0.0601 0.0601 3.5391 3.5391 5.9377 5.9377 6.4085 6.4085 7.1238 7.1238 7.7885 7.7885 8.0053 8.0053 11.1304 11.1304 14.2348 14.2348 15.3979 15.3979 16.2804 16.2804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3671 0.8270 ( 2411 PWs) bands (ev): -16.8918 -16.8918 -8.1213 -8.1213 -7.7703 -7.7703 -2.5065 -2.5065 -2.3441 -2.3441 -1.4861 -1.4861 -0.8282 -0.8282 -0.4819 -0.4819 -0.4115 -0.4115 -0.1220 -0.1220 -0.0540 -0.0540 3.5528 3.5528 6.4013 6.4013 7.0175 7.0175 7.2628 7.2628 7.6484 7.6484 7.9623 7.9623 10.6022 10.6022 14.0600 14.0600 15.1694 15.1694 16.2096 16.2096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3671 1.1095 ( 2414 PWs) bands (ev): -16.9213 -16.9213 -8.2066 -8.2066 -7.7229 -7.7229 -2.5085 -2.5085 -2.3819 -2.3819 -1.3881 -1.3881 -0.7966 -0.7966 -0.4456 -0.4456 -0.3852 -0.3852 -0.1932 -0.1932 -0.0565 -0.0565 3.6379 3.6379 6.6415 6.6415 6.9859 6.9859 7.2375 7.2375 7.6617 7.6617 8.0555 8.0555 10.6088 10.6088 14.0705 14.0705 14.9449 14.9449 15.7581 15.7581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3671-0.8675 ( 2426 PWs) bands (ev): -16.8917 -16.8917 -8.1544 -8.1544 -7.7327 -7.7327 -2.5117 -2.5117 -2.3399 -2.3399 -1.4997 -1.4997 -0.8534 -0.8534 -0.4579 -0.4579 -0.3840 -0.3840 -0.1886 -0.1886 -0.0063 -0.0063 3.5966 3.5966 6.2258 6.2258 7.0148 7.0148 7.2411 7.2411 7.7658 7.7658 7.9690 7.9690 10.8181 10.8181 14.2269 14.2269 14.5426 14.5426 16.1696 16.1696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3671-0.5851 ( 2421 PWs) bands (ev): -16.8192 -16.8192 -7.9933 -7.9933 -7.7914 -7.7914 -2.4840 -2.4840 -2.2939 -2.2939 -1.6970 -1.6970 -0.9537 -0.9537 -0.6058 -0.6058 -0.3412 -0.3412 -0.1639 -0.1639 0.0814 0.0814 3.5654 3.5654 5.8200 5.8200 6.4937 6.4937 6.9913 6.9913 7.9091 7.9091 8.0368 8.0368 11.2042 11.2042 14.5820 14.5820 14.9233 14.9233 16.1495 16.1496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3671-0.3027 ( 2424 PWs) bands (ev): -16.7451 -16.7451 -7.8427 -7.8427 -7.8311 -7.8311 -2.4249 -2.4249 -2.3016 -2.3016 -1.8163 -1.8163 -1.1633 -1.1633 -0.7612 -0.7612 -0.2479 -0.2479 -0.1088 -0.1088 0.1437 0.1437 3.6072 3.6072 5.6459 5.6459 5.8910 5.8910 6.5722 6.5722 7.9943 7.9943 8.0570 8.0570 11.7365 11.7365 14.9939 14.9939 15.2899 15.2899 15.7416 15.7416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3671-0.0202 ( 2440 PWs) bands (ev): -16.7140 -16.7140 -7.8398 -7.8398 -7.7880 -7.7880 -2.3927 -2.3927 -2.2529 -2.2529 -1.9016 -1.9016 -1.2618 -1.2618 -0.7932 -0.7932 -0.2322 -0.2322 -0.0688 -0.0688 0.1128 0.1128 3.5039 3.5039 5.7611 5.7611 6.0441 6.0441 6.2548 6.2548 7.7768 7.7768 7.9907 7.9907 11.8518 11.8518 15.0075 15.0075 15.3910 15.3910 16.1962 16.1962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.6173 0.1311 ( 2436 PWs) bands (ev): -16.7449 -16.7449 -7.8971 -7.8971 -7.7768 -7.7768 -2.4770 -2.4770 -2.1735 -2.1735 -2.0069 -2.0069 -1.0312 -1.0312 -0.6642 -0.6642 -0.3402 -0.3402 -0.1477 -0.1477 0.1578 0.1578 3.4929 3.4929 5.6514 5.6514 6.3680 6.3680 6.6938 6.6938 7.6480 7.6480 8.0185 8.0185 11.5618 11.5618 14.1378 14.1378 14.6973 14.6973 16.5572 16.5572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.6173 0.4135 ( 2427 PWs) bands (ev): -16.8192 -16.8192 -7.9975 -7.9975 -7.7851 -7.7851 -2.4851 -2.4851 -2.2772 -2.2772 -1.7236 -1.7236 -0.9484 -0.9484 -0.5984 -0.5984 -0.3293 -0.3293 -0.1833 -0.1833 0.0712 0.0712 3.5446 3.5446 5.9129 5.9129 6.5878 6.5878 6.9482 6.9482 7.7981 7.7981 8.0168 8.0168 11.2612 11.2612 14.5325 14.5325 14.8788 14.8788 16.1107 16.1107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.6173 0.6960 ( 2414 PWs) bands (ev): -16.9213 -16.9213 -8.2066 -8.2066 -7.7229 -7.7229 -2.5085 -2.5085 -2.3819 -2.3819 -1.3881 -1.3881 -0.7966 -0.7966 -0.4456 -0.4456 -0.3852 -0.3852 -0.1932 -0.1932 -0.0565 -0.0565 3.6379 3.6379 6.6415 6.6415 6.9859 6.9859 7.2375 7.2375 7.6617 7.6617 8.0555 8.0555 10.6088 10.6088 14.0705 14.0705 14.9449 14.9449 15.7581 15.7581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.6173 0.9784 ( 2428 PWs) bands (ev): -16.9915 -16.9915 -8.3695 -8.3695 -7.6524 -7.6524 -2.5295 -2.5295 -2.4737 -2.4737 -1.2498 -1.2498 -0.6337 -0.6337 -0.5016 -0.5016 -0.2824 -0.2824 -0.1513 -0.1513 -0.0720 -0.0720 3.8060 3.8060 7.1576 7.1576 7.2280 7.2280 7.3038 7.3038 7.7097 7.7097 8.0285 8.0285 10.2587 10.2587 13.2692 13.2692 14.2359 14.2359 16.4732 16.4732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.6173-0.9986 ( 2429 PWs) bands (ev): -16.9914 -16.9914 -8.3767 -8.3767 -7.6436 -7.6436 -2.5339 -2.5339 -2.4721 -2.4721 -1.2532 -1.2532 -0.6477 -0.6477 -0.4919 -0.4919 -0.2820 -0.2820 -0.1422 -0.1422 -0.0715 -0.0715 3.8205 3.8205 7.0386 7.0386 7.2101 7.2101 7.3265 7.3265 7.7405 7.7405 8.0796 8.0796 10.3263 10.3263 13.2115 13.2115 14.2143 14.2143 16.4347 16.4347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.6173-0.7162 ( 2406 PWs) bands (ev): -16.9212 -16.9212 -8.2186 -8.2186 -7.7105 -7.7105 -2.5087 -2.5087 -2.3818 -2.3818 -1.3812 -1.3812 -0.7965 -0.7965 -0.4542 -0.4542 -0.3898 -0.3898 -0.1890 -0.1890 -0.0520 -0.0520 3.6328 3.6328 6.6518 6.6518 6.9719 6.9719 7.2293 7.2293 7.6731 7.6731 8.0563 8.0563 10.6137 10.6137 14.0520 14.0520 14.9503 14.9503 15.6490 15.6490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.6173-0.4338 ( 2421 PWs) bands (ev): -16.8192 -16.8192 -7.9933 -7.9933 -7.7914 -7.7914 -2.4840 -2.4840 -2.2939 -2.2939 -1.6970 -1.6970 -0.9537 -0.9537 -0.6058 -0.6058 -0.3412 -0.3412 -0.1639 -0.1639 0.0814 0.0814 3.5654 3.5654 5.8200 5.8200 6.4937 6.4937 6.9913 6.9913 7.9091 7.9091 8.0368 8.0368 11.2042 11.2042 14.5820 14.5820 14.9233 14.9233 16.1495 16.1495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.6173-0.1513 ( 2433 PWs) bands (ev): -16.7449 -16.7449 -7.8885 -7.8885 -7.7858 -7.7858 -2.4760 -2.4760 -2.2298 -2.2298 -1.9520 -1.9520 -1.0398 -1.0398 -0.6664 -0.6664 -0.3476 -0.3476 -0.1284 -0.1284 0.1728 0.1728 3.5351 3.5351 5.5044 5.5044 6.3038 6.3038 6.7350 6.7350 7.7500 7.7500 8.0407 8.0407 11.5661 11.5661 14.1549 14.1549 14.6615 14.6615 16.6309 16.6309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1339 1.0487 ( 2452 PWs) bands (ev): -16.7446 -16.7446 -7.9098 -7.9098 -7.7652 -7.7652 -2.5032 -2.5032 -2.1431 -2.1431 -2.0958 -2.0958 -0.9574 -0.9574 -0.4971 -0.4971 -0.4869 -0.4869 -0.1587 -0.1587 0.1894 0.1894 3.4690 3.4690 5.4756 5.4756 6.6162 6.6162 6.9706 6.9706 7.5210 7.5210 7.9276 7.9276 11.3819 11.3819 13.6476 13.6476 14.3739 14.3739 16.9680 16.9680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1339 1.3312 ( 2421 PWs) bands (ev): -16.7884 -16.7884 -7.9558 -7.9558 -7.7828 -7.7828 -2.5036 -2.5036 -2.2273 -2.2273 -1.8965 -1.8965 -0.9339 -0.9339 -0.5216 -0.5216 -0.4344 -0.4344 -0.1510 -0.1510 0.1376 0.1376 3.5061 3.5061 5.5698 5.5698 6.7397 6.7397 7.0699 7.0699 7.6720 7.6720 7.9321 7.9321 11.2961 11.2961 13.9009 13.9009 14.5031 14.5031 16.4946 16.4946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1339 1.6136 ( 2426 PWs) bands (ev): -16.8917 -16.8917 -8.1544 -8.1544 -7.7327 -7.7327 -2.5117 -2.5117 -2.3399 -2.3399 -1.4997 -1.4997 -0.8534 -0.8534 -0.4579 -0.4579 -0.3840 -0.3840 -0.1886 -0.1886 -0.0063 -0.0063 3.5966 3.5966 6.2258 6.2258 7.0148 7.0148 7.2411 7.2411 7.7658 7.7658 7.9690 7.9690 10.8181 10.8181 14.2269 14.2269 14.5426 14.5426 16.1696 16.1696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1339 1.8960 ( 2429 PWs) bands (ev): -16.9914 -16.9914 -8.3767 -8.3767 -7.6436 -7.6436 -2.5339 -2.5339 -2.4721 -2.4721 -1.2532 -1.2532 -0.6477 -0.6477 -0.4919 -0.4919 -0.2820 -0.2820 -0.1422 -0.1422 -0.0715 -0.0715 3.8205 3.8205 7.0386 7.0386 7.2101 7.2101 7.3265 7.3265 7.7405 7.7405 8.0796 8.0796 10.3263 10.3263 13.2115 13.2115 14.2143 14.2143 16.4347 16.4347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1339-0.0810 ( 2414 PWs) bands (ev): -17.0318 -17.0318 -8.4693 -8.4693 -7.6000 -7.6000 -2.5594 -2.5594 -2.5242 -2.5242 -1.2324 -1.2324 -0.5580 -0.5580 -0.5363 -0.5363 -0.2566 -0.2566 -0.0672 -0.0672 0.0173 0.0173 3.9950 3.9950 7.0025 7.0025 7.2143 7.2143 7.3057 7.3057 8.1219 8.1219 8.1845 8.1845 10.2217 10.2217 12.6045 12.6045 13.7840 13.7840 17.2126 17.2127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.6943 ev ! total energy = -240.45823241 Ry Harris-Foulkes estimate = -240.45823241 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -49.43033697 Ry hartree contribution = 49.48950553 Ry xc contribution = -66.59271719 Ry ewald contribution = -173.92468378 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file RbTlO2.save init_run : 10.41s CPU 10.66s WALL ( 1 calls) electrons : 301.07s CPU 304.97s WALL ( 1 calls) Called by init_run: wfcinit : 10.07s CPU 10.24s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 256.75s CPU 260.31s WALL ( 9 calls) sum_band : 43.62s CPU 43.92s WALL ( 9 calls) v_of_rho : 0.12s CPU 0.10s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.09s WALL ( 10 calls) newd : 0.52s CPU 0.54s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.36s WALL ( 4940 calls) cegterg : 252.52s CPU 255.24s WALL ( 2340 calls) Called by sum_band: sum_band:bec : 5.12s CPU 5.20s WALL ( 2340 calls) addusdens : 0.38s CPU 0.38s WALL ( 9 calls) Called by *egterg: h_psi : 195.82s CPU 197.72s WALL ( 11848 calls) s_psi : 5.70s CPU 5.75s WALL ( 11848 calls) g_psi : 0.22s CPU 0.16s WALL ( 9248 calls) cdiaghg : 49.66s CPU 50.23s WALL ( 11588 calls) cegterg:over : 3.60s CPU 3.71s WALL ( 9248 calls) cegterg:upda : 3.03s CPU 3.06s WALL ( 9248 calls) cegterg:last : 0.98s CPU 1.04s WALL ( 2365 calls) cdiaghg:chol : 2.73s CPU 2.80s WALL ( 11588 calls) cdiaghg:inve : 1.34s CPU 1.48s WALL ( 11588 calls) cdiaghg:para : 2.90s CPU 2.86s WALL ( 23176 calls) Called by h_psi: h_psi:vloc : 186.20s CPU 188.18s WALL ( 11848 calls) h_psi:vnl : 9.42s CPU 9.35s WALL ( 11848 calls) add_vuspsi : 4.61s CPU 4.71s WALL ( 11848 calls) General routines calbec : 6.04s CPU 5.91s WALL ( 14188 calls) fft : 0.17s CPU 0.18s WALL ( 294 calls) ffts : 0.01s CPU 0.02s WALL ( 76 calls) fftw : 200.73s CPU 202.91s WALL ( 1335216 calls) interpolate : 0.07s CPU 0.07s WALL ( 76 calls) Parallel routines fft_scatter : 48.05s CPU 49.34s WALL ( 1335586 calls) PWSCF : 5m20.76s CPU 5m32.91s WALL This run was terminated on: 20:51: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=