Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:18:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./I.save/ file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 24 22 6 1212 1124 174 Max 25 23 7 1218 1145 185 Sum 865 819 233 43753 40873 6433 bravais-lattice index = 14 lattice parameter (alat) = 9.1757 a.u. unit-cell volume = 1342.2293 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 155.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.175686 celldm(2)= 1.000000 celldm(3)= 2.097348 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.560136 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.560136 0.828401 0.000000 ) a(3) = ( 0.000000 0.000000 2.097348 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.676165 -0.000000 ) b(2) = ( 0.000000 1.207145 -0.000000 ) b(3) = ( 0.000000 0.000000 0.476793 ) PseudoPot. # 1 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 I 7.00 126.90450 I( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2199321 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.4142004 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0486742 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.2199321 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4142004 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0486742 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 332 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 2) = ( 0.0071219 0.0134127 -0.0000000), wk = 0.0030120 k( 3) = ( 0.0142438 0.0268254 -0.0000000), wk = 0.0030120 k( 4) = ( 0.0213657 0.0402382 -0.0000000), wk = 0.0030120 k( 5) = ( 0.0284876 0.0536509 -0.0000000), wk = 0.0030120 k( 6) = ( 0.0356094 0.0670636 -0.0000000), wk = 0.0030120 k( 7) = ( 0.0427313 0.0804763 -0.0000000), wk = 0.0030120 k( 8) = ( 0.0498532 0.0938891 -0.0000000), wk = 0.0030120 k( 9) = ( 0.0569751 0.1073018 -0.0000000), wk = 0.0030120 k( 10) = ( 0.0640970 0.1207145 -0.0000000), wk = 0.0030120 k( 11) = ( 0.0712189 0.1341272 -0.0000000), wk = 0.0030120 k( 12) = ( 0.0783408 0.1475400 -0.0000000), wk = 0.0030120 k( 13) = ( 0.0854626 0.1609527 -0.0000000), wk = 0.0030120 k( 14) = ( 0.0925845 0.1743654 -0.0000000), wk = 0.0030120 k( 15) = ( 0.0997064 0.1877781 -0.0000000), wk = 0.0030120 k( 16) = ( 0.1068283 0.2011909 -0.0000000), wk = 0.0030120 k( 17) = ( 0.1139502 0.2146036 -0.0000000), wk = 0.0030120 k( 18) = ( 0.1210721 0.2280163 -0.0000000), wk = 0.0030120 k( 19) = ( 0.1281940 0.2414290 -0.0000000), wk = 0.0030120 k( 20) = ( 0.1353158 0.2548418 -0.0000000), wk = 0.0030120 k( 21) = ( 0.1424377 0.2682545 -0.0000000), wk = 0.0030120 k( 22) = ( 0.1495596 0.2816672 -0.0000000), wk = 0.0030120 k( 23) = ( 0.1566815 0.2950799 -0.0000000), wk = 0.0030120 k( 24) = ( 0.1638034 0.3084927 -0.0000000), wk = 0.0030120 k( 25) = ( 0.1709253 0.3219054 -0.0000000), wk = 0.0030120 k( 26) = ( 0.1780472 0.3353181 -0.0000000), wk = 0.0030120 k( 27) = ( 0.1851691 0.3487308 -0.0000000), wk = 0.0030120 k( 28) = ( 0.1922909 0.3621436 -0.0000000), wk = 0.0030120 k( 29) = ( 0.1994128 0.3755563 -0.0000000), wk = 0.0030120 k( 30) = ( 0.2065347 0.3889690 -0.0000000), wk = 0.0030120 k( 31) = ( 0.2136566 0.4023817 -0.0000000), wk = 0.0030120 k( 32) = ( 0.2207785 0.4157945 -0.0000000), wk = 0.0030120 k( 33) = ( 0.2279004 0.4292072 -0.0000000), wk = 0.0030120 k( 34) = ( 0.2350223 0.4426199 -0.0000000), wk = 0.0030120 k( 35) = ( 0.2421442 0.4560326 -0.0000000), wk = 0.0030120 k( 36) = ( 0.2492660 0.4694454 -0.0000000), wk = 0.0030120 k( 37) = ( 0.2563879 0.4828581 -0.0000000), wk = 0.0030120 k( 38) = ( 0.2635098 0.4962708 -0.0000000), wk = 0.0030120 k( 39) = ( 0.2706317 0.5096835 -0.0000000), wk = 0.0030120 k( 40) = ( 0.2777536 0.5230962 -0.0000000), wk = 0.0030120 k( 41) = ( 0.2848755 0.5365090 -0.0000000), wk = 0.0030120 k( 42) = ( 0.2919974 0.5499217 -0.0000000), wk = 0.0030120 k( 43) = ( 0.2991193 0.5633344 -0.0000000), wk = 0.0030120 k( 44) = ( 0.3062411 0.5767471 -0.0000000), wk = 0.0030120 k( 45) = ( 0.3133630 0.5901599 -0.0000000), wk = 0.0030120 k( 46) = ( 0.3204849 0.6035726 -0.0000000), wk = 0.0030120 k( 47) = ( 0.3204849 0.6035726 -0.0000000), wk = 0.0030120 k( 48) = ( 0.3052237 0.6035726 -0.0000000), wk = 0.0030120 k( 49) = ( 0.2899625 0.6035726 -0.0000000), wk = 0.0030120 k( 50) = ( 0.2747014 0.6035726 -0.0000000), wk = 0.0030120 k( 51) = ( 0.2594402 0.6035726 -0.0000000), wk = 0.0030120 k( 52) = ( 0.2441790 0.6035726 -0.0000000), wk = 0.0030120 k( 53) = ( 0.2289178 0.6035726 -0.0000000), wk = 0.0030120 k( 54) = ( 0.2136566 0.6035726 -0.0000000), wk = 0.0030120 k( 55) = ( 0.1983954 0.6035726 -0.0000000), wk = 0.0030120 k( 56) = ( 0.1831342 0.6035726 -0.0000000), wk = 0.0030120 k( 57) = ( 0.1678730 0.6035726 -0.0000000), wk = 0.0030120 k( 58) = ( 0.1526119 0.6035726 -0.0000000), wk = 0.0030120 k( 59) = ( 0.1373507 0.6035726 -0.0000000), wk = 0.0030120 k( 60) = ( 0.1220895 0.6035726 -0.0000000), wk = 0.0030120 k( 61) = ( 0.1068283 0.6035726 -0.0000000), wk = 0.0030120 k( 62) = ( 0.0915671 0.6035726 -0.0000000), wk = 0.0030120 k( 63) = ( 0.0763059 0.6035726 -0.0000000), wk = 0.0030120 k( 64) = ( 0.0610448 0.6035726 -0.0000000), wk = 0.0030120 k( 65) = ( 0.0457836 0.6035726 -0.0000000), wk = 0.0030120 k( 66) = ( 0.0305224 0.6035726 -0.0000000), wk = 0.0030120 k( 67) = ( 0.0152612 0.6035726 -0.0000000), wk = 0.0030120 k( 68) = ( 0.0000000 0.6035726 -0.0000000), wk = 0.0030120 k( 69) = ( 0.0000000 0.6035726 -0.0000000), wk = 0.0030120 k( 70) = ( 0.0000000 0.6035726 0.0148998), wk = 0.0030120 k( 71) = ( 0.0000000 0.6035726 0.0297995), wk = 0.0030120 k( 72) = ( 0.0000000 0.6035726 0.0446993), wk = 0.0030120 k( 73) = ( 0.0000000 0.6035726 0.0595991), wk = 0.0030120 k( 74) = ( 0.0000000 0.6035726 0.0744988), wk = 0.0030120 k( 75) = ( 0.0000000 0.6035726 0.0893986), wk = 0.0030120 k( 76) = ( 0.0000000 0.6035726 0.1042984), wk = 0.0030120 k( 77) = ( 0.0000000 0.6035726 0.1191981), wk = 0.0030120 k( 78) = ( 0.0000000 0.6035726 0.1340979), wk = 0.0030120 k( 79) = ( 0.0000000 0.6035726 0.1489977), wk = 0.0030120 k( 80) = ( 0.0000000 0.6035726 0.1638974), wk = 0.0030120 k( 81) = ( 0.0000000 0.6035726 0.1787972), wk = 0.0030120 k( 82) = ( 0.0000000 0.6035726 0.1936970), wk = 0.0030120 k( 83) = ( 0.0000000 0.6035726 0.2085967), wk = 0.0030120 k( 84) = ( 0.0000000 0.6035726 0.2234965), wk = 0.0030120 k( 85) = ( 0.0000000 0.6035726 0.2383963), wk = 0.0030120 k( 86) = ( 0.0000000 0.6035726 0.2383963), wk = 0.0030120 k( 87) = ( 0.0152612 0.6035726 0.2383963), wk = 0.0030120 k( 88) = ( 0.0305224 0.6035726 0.2383963), wk = 0.0030120 k( 89) = ( 0.0457836 0.6035726 0.2383963), wk = 0.0030120 k( 90) = ( 0.0610448 0.6035726 0.2383963), wk = 0.0030120 k( 91) = ( 0.0763059 0.6035726 0.2383963), wk = 0.0030120 k( 92) = ( 0.0915671 0.6035726 0.2383963), wk = 0.0030120 k( 93) = ( 0.1068283 0.6035726 0.2383963), wk = 0.0030120 k( 94) = ( 0.1220895 0.6035726 0.2383963), wk = 0.0030120 k( 95) = ( 0.1373507 0.6035726 0.2383963), wk = 0.0030120 k( 96) = ( 0.1526119 0.6035726 0.2383963), wk = 0.0030120 k( 97) = ( 0.1678730 0.6035726 0.2383963), wk = 0.0030120 k( 98) = ( 0.1831342 0.6035726 0.2383963), wk = 0.0030120 k( 99) = ( 0.1983954 0.6035726 0.2383963), wk = 0.0030120 k( 100) = ( 0.2136566 0.6035726 0.2383963), wk = 0.0030120 k( 101) = ( 0.2289178 0.6035726 0.2383963), wk = 0.0030120 k( 102) = ( 0.2441790 0.6035726 0.2383963), wk = 0.0030120 k( 103) = ( 0.2594402 0.6035726 0.2383963), wk = 0.0030120 k( 104) = ( 0.2747014 0.6035726 0.2383963), wk = 0.0030120 k( 105) = ( 0.2899625 0.6035726 0.2383963), wk = 0.0030120 k( 106) = ( 0.3052237 0.6035726 0.2383963), wk = 0.0030120 k( 107) = ( 0.3204849 0.6035726 0.2383963), wk = 0.0030120 k( 108) = ( 0.3204849 0.6035726 0.2383963), wk = 0.0030120 k( 109) = ( 0.3133630 0.5901599 0.2383963), wk = 0.0030120 k( 110) = ( 0.3062411 0.5767471 0.2383963), wk = 0.0030120 k( 111) = ( 0.2991193 0.5633344 0.2383963), wk = 0.0030120 k( 112) = ( 0.2919974 0.5499217 0.2383963), wk = 0.0030120 k( 113) = ( 0.2848755 0.5365090 0.2383963), wk = 0.0030120 k( 114) = ( 0.2777536 0.5230962 0.2383963), wk = 0.0030120 k( 115) = ( 0.2706317 0.5096835 0.2383963), wk = 0.0030120 k( 116) = ( 0.2635098 0.4962708 0.2383963), wk = 0.0030120 k( 117) = ( 0.2563879 0.4828581 0.2383963), wk = 0.0030120 k( 118) = ( 0.2492660 0.4694454 0.2383963), wk = 0.0030120 k( 119) = ( 0.2421442 0.4560326 0.2383963), wk = 0.0030120 k( 120) = ( 0.2350223 0.4426199 0.2383963), wk = 0.0030120 k( 121) = ( 0.2279004 0.4292072 0.2383963), wk = 0.0030120 k( 122) = ( 0.2207785 0.4157945 0.2383963), wk = 0.0030120 k( 123) = ( 0.2136566 0.4023817 0.2383963), wk = 0.0030120 k( 124) = ( 0.2065347 0.3889690 0.2383963), wk = 0.0030120 k( 125) = ( 0.1994128 0.3755563 0.2383963), wk = 0.0030120 k( 126) = ( 0.1922909 0.3621436 0.2383963), wk = 0.0030120 k( 127) = ( 0.1851691 0.3487308 0.2383963), wk = 0.0030120 k( 128) = ( 0.1780472 0.3353181 0.2383963), wk = 0.0030120 k( 129) = ( 0.1709253 0.3219054 0.2383963), wk = 0.0030120 k( 130) = ( 0.1638034 0.3084927 0.2383963), wk = 0.0030120 k( 131) = ( 0.1566815 0.2950799 0.2383963), wk = 0.0030120 k( 132) = ( 0.1495596 0.2816672 0.2383963), wk = 0.0030120 k( 133) = ( 0.1424377 0.2682545 0.2383963), wk = 0.0030120 k( 134) = ( 0.1353158 0.2548418 0.2383963), wk = 0.0030120 k( 135) = ( 0.1281940 0.2414290 0.2383963), wk = 0.0030120 k( 136) = ( 0.1210721 0.2280163 0.2383963), wk = 0.0030120 k( 137) = ( 0.1139502 0.2146036 0.2383963), wk = 0.0030120 k( 138) = ( 0.1068283 0.2011909 0.2383963), wk = 0.0030120 k( 139) = ( 0.0997064 0.1877781 0.2383963), wk = 0.0030120 k( 140) = ( 0.0925845 0.1743654 0.2383963), wk = 0.0030120 k( 141) = ( 0.0854626 0.1609527 0.2383963), wk = 0.0030120 k( 142) = ( 0.0783408 0.1475400 0.2383963), wk = 0.0030120 k( 143) = ( 0.0712189 0.1341272 0.2383963), wk = 0.0030120 k( 144) = ( 0.0640970 0.1207145 0.2383963), wk = 0.0030120 k( 145) = ( 0.0569751 0.1073018 0.2383963), wk = 0.0030120 k( 146) = ( 0.0498532 0.0938891 0.2383963), wk = 0.0030120 k( 147) = ( 0.0427313 0.0804763 0.2383963), wk = 0.0030120 k( 148) = ( 0.0356094 0.0670636 0.2383963), wk = 0.0030120 k( 149) = ( 0.0284876 0.0536509 0.2383963), wk = 0.0030120 k( 150) = ( 0.0213657 0.0402382 0.2383963), wk = 0.0030120 k( 151) = ( 0.0142438 0.0268254 0.2383963), wk = 0.0030120 k( 152) = ( 0.0071219 0.0134127 0.2383963), wk = 0.0030120 k( 153) = ( 0.0000000 0.0000000 0.2383963), wk = 0.0030120 k( 154) = ( 0.0000000 0.0000000 0.2383963), wk = 0.0030120 k( 155) = ( 0.0000000 0.0000000 0.2234965), wk = 0.0030120 k( 156) = ( 0.0000000 0.0000000 0.2085967), wk = 0.0030120 k( 157) = ( 0.0000000 0.0000000 0.1936970), wk = 0.0030120 k( 158) = ( 0.0000000 0.0000000 0.1787972), wk = 0.0030120 k( 159) = ( 0.0000000 0.0000000 0.1638974), wk = 0.0030120 k( 160) = ( 0.0000000 0.0000000 0.1489977), wk = 0.0030120 k( 161) = ( 0.0000000 0.0000000 0.1340979), wk = 0.0030120 k( 162) = ( 0.0000000 0.0000000 0.1191981), wk = 0.0030120 k( 163) = ( 0.0000000 0.0000000 0.1042984), wk = 0.0030120 k( 164) = ( 0.0000000 0.0000000 0.0893986), wk = 0.0030120 k( 165) = ( 0.0000000 0.0000000 0.0744988), wk = 0.0030120 k( 166) = ( 0.0000000 0.0000000 0.0595991), wk = 0.0030120 k( 167) = ( 0.0000000 0.0000000 0.0446993), wk = 0.0030120 k( 168) = ( 0.0000000 0.0000000 0.0297995), wk = 0.0030120 k( 169) = ( 0.0000000 0.0000000 0.0148998), wk = 0.0030120 k( 170) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 171) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 172) = ( -0.0135135 0.0071754 0.0000000), wk = 0.0030120 k( 173) = ( -0.0270270 0.0143508 0.0000000), wk = 0.0030120 k( 174) = ( -0.0405405 0.0215262 0.0000000), wk = 0.0030120 k( 175) = ( -0.0540540 0.0287016 0.0000000), wk = 0.0030120 k( 176) = ( -0.0675676 0.0358770 0.0000000), wk = 0.0030120 k( 177) = ( -0.0810811 0.0430524 0.0000000), wk = 0.0030120 k( 178) = ( -0.0945946 0.0502278 0.0000000), wk = 0.0030120 k( 179) = ( -0.1081081 0.0574032 0.0000000), wk = 0.0030120 k( 180) = ( -0.1216216 0.0645786 0.0000000), wk = 0.0030120 k( 181) = ( -0.1351351 0.0717540 0.0000000), wk = 0.0030120 k( 182) = ( -0.1486486 0.0789294 0.0000000), wk = 0.0030120 k( 183) = ( -0.1621622 0.0861048 0.0000000), wk = 0.0030120 k( 184) = ( -0.1756757 0.0932803 0.0000000), wk = 0.0030120 k( 185) = ( -0.1891892 0.1004557 0.0000000), wk = 0.0030120 k( 186) = ( -0.2027027 0.1076311 0.0000000), wk = 0.0030120 k( 187) = ( -0.2162162 0.1148065 0.0000000), wk = 0.0030120 k( 188) = ( -0.2297297 0.1219819 0.0000000), wk = 0.0030120 k( 189) = ( -0.2432432 0.1291573 0.0000000), wk = 0.0030120 k( 190) = ( -0.2567568 0.1363327 0.0000000), wk = 0.0030120 k( 191) = ( -0.2702703 0.1435081 0.0000000), wk = 0.0030120 k( 192) = ( -0.2837838 0.1506835 0.0000000), wk = 0.0030120 k( 193) = ( -0.2972973 0.1578589 0.0000000), wk = 0.0030120 k( 194) = ( -0.3108108 0.1650343 0.0000000), wk = 0.0030120 k( 195) = ( -0.3243243 0.1722097 0.0000000), wk = 0.0030120 k( 196) = ( -0.3378378 0.1793851 0.0000000), wk = 0.0030120 k( 197) = ( -0.3513514 0.1865605 0.0000000), wk = 0.0030120 k( 198) = ( -0.3648649 0.1937359 0.0000000), wk = 0.0030120 k( 199) = ( -0.3783784 0.2009113 0.0000000), wk = 0.0030120 k( 200) = ( -0.3918919 0.2080867 0.0000000), wk = 0.0030120 k( 201) = ( -0.4054054 0.2152621 0.0000000), wk = 0.0030120 k( 202) = ( -0.4189189 0.2224375 0.0000000), wk = 0.0030120 k( 203) = ( -0.4324324 0.2296129 0.0000000), wk = 0.0030120 k( 204) = ( -0.4459459 0.2367883 0.0000000), wk = 0.0030120 k( 205) = ( -0.4594595 0.2439637 0.0000000), wk = 0.0030120 k( 206) = ( -0.4729730 0.2511391 0.0000000), wk = 0.0030120 k( 207) = ( -0.4864865 0.2583146 0.0000000), wk = 0.0030120 k( 208) = ( -0.5000000 0.2654900 0.0000000), wk = 0.0030120 k( 209) = ( -0.5000000 0.2654900 0.0000000), wk = 0.0030120 k( 210) = ( -0.4928194 0.2790133 -0.0000000), wk = 0.0030120 k( 211) = ( -0.4856388 0.2925366 -0.0000000), wk = 0.0030120 k( 212) = ( -0.4784582 0.3060599 -0.0000000), wk = 0.0030120 k( 213) = ( -0.4712776 0.3195832 -0.0000000), wk = 0.0030120 k( 214) = ( -0.4640970 0.3331065 -0.0000000), wk = 0.0030120 k( 215) = ( -0.4569164 0.3466298 -0.0000000), wk = 0.0030120 k( 216) = ( -0.4497358 0.3601531 -0.0000000), wk = 0.0030120 k( 217) = ( -0.4425552 0.3736764 -0.0000000), wk = 0.0030120 k( 218) = ( -0.4353746 0.3871997 -0.0000000), wk = 0.0030120 k( 219) = ( -0.4281940 0.4007230 -0.0000000), wk = 0.0030120 k( 220) = ( -0.4210134 0.4142463 -0.0000000), wk = 0.0030120 k( 221) = ( -0.4138328 0.4277696 -0.0000000), wk = 0.0030120 k( 222) = ( -0.4066522 0.4412929 -0.0000000), wk = 0.0030120 k( 223) = ( -0.3994716 0.4548162 -0.0000000), wk = 0.0030120 k( 224) = ( -0.3922910 0.4683395 -0.0000000), wk = 0.0030120 k( 225) = ( -0.3851103 0.4818628 -0.0000000), wk = 0.0030120 k( 226) = ( -0.3779297 0.4953861 -0.0000000), wk = 0.0030120 k( 227) = ( -0.3707491 0.5089094 -0.0000000), wk = 0.0030120 k( 228) = ( -0.3635685 0.5224327 -0.0000000), wk = 0.0030120 k( 229) = ( -0.3563879 0.5359561 -0.0000000), wk = 0.0030120 k( 230) = ( -0.3492073 0.5494794 -0.0000000), wk = 0.0030120 k( 231) = ( -0.3420267 0.5630027 -0.0000000), wk = 0.0030120 k( 232) = ( -0.3348461 0.5765260 -0.0000000), wk = 0.0030120 k( 233) = ( -0.3276655 0.5900493 -0.0000000), wk = 0.0030120 k( 234) = ( -0.3204849 0.6035726 -0.0000000), wk = 0.0030120 k( 235) = ( -0.3204849 0.6035726 -0.0000000), wk = 0.0030120 k( 236) = ( -0.3204849 0.6035726 0.0148998), wk = 0.0030120 k( 237) = ( -0.3204849 0.6035726 0.0297995), wk = 0.0030120 k( 238) = ( -0.3204849 0.6035726 0.0446993), wk = 0.0030120 k( 239) = ( -0.3204849 0.6035726 0.0595991), wk = 0.0030120 k( 240) = ( -0.3204849 0.6035726 0.0744988), wk = 0.0030120 k( 241) = ( -0.3204849 0.6035726 0.0893986), wk = 0.0030120 k( 242) = ( -0.3204849 0.6035726 0.1042984), wk = 0.0030120 k( 243) = ( -0.3204849 0.6035726 0.1191981), wk = 0.0030120 k( 244) = ( -0.3204849 0.6035726 0.1340979), wk = 0.0030120 k( 245) = ( -0.3204849 0.6035726 0.1489977), wk = 0.0030120 k( 246) = ( -0.3204849 0.6035726 0.1638974), wk = 0.0030120 k( 247) = ( -0.3204849 0.6035726 0.1787972), wk = 0.0030120 k( 248) = ( -0.3204849 0.6035726 0.1936970), wk = 0.0030120 k( 249) = ( -0.3204849 0.6035726 0.2085967), wk = 0.0030120 k( 250) = ( -0.3204849 0.6035726 0.2234965), wk = 0.0030120 k( 251) = ( -0.3204849 0.6035726 0.2383963), wk = 0.0030120 k( 252) = ( -0.3204849 0.6035726 0.2383963), wk = 0.0030120 k( 253) = ( -0.3276655 0.5900493 0.2383963), wk = 0.0030120 k( 254) = ( -0.3348461 0.5765260 0.2383963), wk = 0.0030120 k( 255) = ( -0.3420267 0.5630027 0.2383963), wk = 0.0030120 k( 256) = ( -0.3492073 0.5494794 0.2383963), wk = 0.0030120 k( 257) = ( -0.3563879 0.5359561 0.2383963), wk = 0.0030120 k( 258) = ( -0.3635685 0.5224327 0.2383963), wk = 0.0030120 k( 259) = ( -0.3707491 0.5089094 0.2383963), wk = 0.0030120 k( 260) = ( -0.3779297 0.4953861 0.2383963), wk = 0.0030120 k( 261) = ( -0.3851103 0.4818628 0.2383963), wk = 0.0030120 k( 262) = ( -0.3922910 0.4683395 0.2383963), wk = 0.0030120 k( 263) = ( -0.3994716 0.4548162 0.2383963), wk = 0.0030120 k( 264) = ( -0.4066522 0.4412929 0.2383963), wk = 0.0030120 k( 265) = ( -0.4138328 0.4277696 0.2383963), wk = 0.0030120 k( 266) = ( -0.4210134 0.4142463 0.2383963), wk = 0.0030120 k( 267) = ( -0.4281940 0.4007230 0.2383963), wk = 0.0030120 k( 268) = ( -0.4353746 0.3871997 0.2383963), wk = 0.0030120 k( 269) = ( -0.4425552 0.3736764 0.2383963), wk = 0.0030120 k( 270) = ( -0.4497358 0.3601531 0.2383963), wk = 0.0030120 k( 271) = ( -0.4569164 0.3466298 0.2383963), wk = 0.0030120 k( 272) = ( -0.4640970 0.3331065 0.2383963), wk = 0.0030120 k( 273) = ( -0.4712776 0.3195832 0.2383963), wk = 0.0030120 k( 274) = ( -0.4784582 0.3060599 0.2383963), wk = 0.0030120 k( 275) = ( -0.4856388 0.2925366 0.2383963), wk = 0.0030120 k( 276) = ( -0.4928194 0.2790133 0.2383963), wk = 0.0030120 k( 277) = ( -0.5000000 0.2654900 0.2383963), wk = 0.0030120 k( 278) = ( -0.5000000 0.2654900 0.2383963), wk = 0.0030120 k( 279) = ( -0.5000000 0.2654900 0.2234965), wk = 0.0030120 k( 280) = ( -0.5000000 0.2654900 0.2085967), wk = 0.0030120 k( 281) = ( -0.5000000 0.2654900 0.1936970), wk = 0.0030120 k( 282) = ( -0.5000000 0.2654900 0.1787972), wk = 0.0030120 k( 283) = ( -0.5000000 0.2654900 0.1638974), wk = 0.0030120 k( 284) = ( -0.5000000 0.2654900 0.1489977), wk = 0.0030120 k( 285) = ( -0.5000000 0.2654900 0.1340979), wk = 0.0030120 k( 286) = ( -0.5000000 0.2654900 0.1191981), wk = 0.0030120 k( 287) = ( -0.5000000 0.2654900 0.1042984), wk = 0.0030120 k( 288) = ( -0.5000000 0.2654900 0.0893986), wk = 0.0030120 k( 289) = ( -0.5000000 0.2654900 0.0744988), wk = 0.0030120 k( 290) = ( -0.5000000 0.2654900 0.0595991), wk = 0.0030120 k( 291) = ( -0.5000000 0.2654900 0.0446993), wk = 0.0030120 k( 292) = ( -0.5000000 0.2654900 0.0297995), wk = 0.0030120 k( 293) = ( -0.5000000 0.2654900 0.0148998), wk = 0.0030120 k( 294) = ( -0.5000000 0.2654900 0.0000000), wk = 0.0030120 k( 295) = ( 0.0000000 0.0000000 0.2383963), wk = 0.0030120 k( 296) = ( -0.0135135 0.0071754 0.2383963), wk = 0.0030120 k( 297) = ( -0.0270270 0.0143508 0.2383963), wk = 0.0030120 k( 298) = ( -0.0405405 0.0215262 0.2383963), wk = 0.0030120 k( 299) = ( -0.0540540 0.0287016 0.2383963), wk = 0.0030120 k( 300) = ( -0.0675676 0.0358770 0.2383963), wk = 0.0030120 k( 301) = ( -0.0810811 0.0430524 0.2383963), wk = 0.0030120 k( 302) = ( -0.0945946 0.0502278 0.2383963), wk = 0.0030120 k( 303) = ( -0.1081081 0.0574032 0.2383963), wk = 0.0030120 k( 304) = ( -0.1216216 0.0645786 0.2383963), wk = 0.0030120 k( 305) = ( -0.1351351 0.0717540 0.2383963), wk = 0.0030120 k( 306) = ( -0.1486486 0.0789294 0.2383963), wk = 0.0030120 k( 307) = ( -0.1621622 0.0861048 0.2383963), wk = 0.0030120 k( 308) = ( -0.1756757 0.0932803 0.2383963), wk = 0.0030120 k( 309) = ( -0.1891892 0.1004557 0.2383963), wk = 0.0030120 k( 310) = ( -0.2027027 0.1076311 0.2383963), wk = 0.0030120 k( 311) = ( -0.2162162 0.1148065 0.2383963), wk = 0.0030120 k( 312) = ( -0.2297297 0.1219819 0.2383963), wk = 0.0030120 k( 313) = ( -0.2432432 0.1291573 0.2383963), wk = 0.0030120 k( 314) = ( -0.2567568 0.1363327 0.2383963), wk = 0.0030120 k( 315) = ( -0.2702703 0.1435081 0.2383963), wk = 0.0030120 k( 316) = ( -0.2837838 0.1506835 0.2383963), wk = 0.0030120 k( 317) = ( -0.2972973 0.1578589 0.2383963), wk = 0.0030120 k( 318) = ( -0.3108108 0.1650343 0.2383963), wk = 0.0030120 k( 319) = ( -0.3243243 0.1722097 0.2383963), wk = 0.0030120 k( 320) = ( -0.3378378 0.1793851 0.2383963), wk = 0.0030120 k( 321) = ( -0.3513514 0.1865605 0.2383963), wk = 0.0030120 k( 322) = ( -0.3648649 0.1937359 0.2383963), wk = 0.0030120 k( 323) = ( -0.3783784 0.2009113 0.2383963), wk = 0.0030120 k( 324) = ( -0.3918919 0.2080867 0.2383963), wk = 0.0030120 k( 325) = ( -0.4054054 0.2152621 0.2383963), wk = 0.0030120 k( 326) = ( -0.4189189 0.2224375 0.2383963), wk = 0.0030120 k( 327) = ( -0.4324324 0.2296129 0.2383963), wk = 0.0030120 k( 328) = ( -0.4459459 0.2367883 0.2383963), wk = 0.0030120 k( 329) = ( -0.4594595 0.2439637 0.2383963), wk = 0.0030120 k( 330) = ( -0.4729730 0.2511391 0.2383963), wk = 0.0030120 k( 331) = ( -0.4864865 0.2583146 0.2383963), wk = 0.0030120 k( 332) = ( -0.5000000 0.2654900 0.2383963), wk = 0.0030120 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 2) = ( 0.0071219 0.0071219 -0.0000000), wk = 0.0030120 k( 3) = ( 0.0142438 0.0142438 -0.0000000), wk = 0.0030120 k( 4) = ( 0.0213657 0.0213657 -0.0000000), wk = 0.0030120 k( 5) = ( 0.0284876 0.0284876 -0.0000000), wk = 0.0030120 k( 6) = ( 0.0356094 0.0356094 0.0000000), wk = 0.0030120 k( 7) = ( 0.0427313 0.0427313 -0.0000000), wk = 0.0030120 k( 8) = ( 0.0498532 0.0498532 -0.0000000), wk = 0.0030120 k( 9) = ( 0.0569751 0.0569751 -0.0000000), wk = 0.0030120 k( 10) = ( 0.0640970 0.0640970 0.0000000), wk = 0.0030120 k( 11) = ( 0.0712189 0.0712189 -0.0000000), wk = 0.0030120 k( 12) = ( 0.0783408 0.0783408 0.0000000), wk = 0.0030120 k( 13) = ( 0.0854626 0.0854626 -0.0000000), wk = 0.0030120 k( 14) = ( 0.0925845 0.0925845 -0.0000000), wk = 0.0030120 k( 15) = ( 0.0997064 0.0997064 -0.0000000), wk = 0.0030120 k( 16) = ( 0.1068283 0.1068283 -0.0000000), wk = 0.0030120 k( 17) = ( 0.1139502 0.1139502 -0.0000000), wk = 0.0030120 k( 18) = ( 0.1210721 0.1210721 0.0000000), wk = 0.0030120 k( 19) = ( 0.1281940 0.1281940 -0.0000000), wk = 0.0030120 k( 20) = ( 0.1353158 0.1353158 0.0000000), wk = 0.0030120 k( 21) = ( 0.1424377 0.1424377 -0.0000000), wk = 0.0030120 k( 22) = ( 0.1495596 0.1495596 -0.0000000), wk = 0.0030120 k( 23) = ( 0.1566815 0.1566815 0.0000000), wk = 0.0030120 k( 24) = ( 0.1638034 0.1638034 -0.0000000), wk = 0.0030120 k( 25) = ( 0.1709253 0.1709253 0.0000000), wk = 0.0030120 k( 26) = ( 0.1780472 0.1780472 0.0000000), wk = 0.0030120 k( 27) = ( 0.1851691 0.1851691 -0.0000000), wk = 0.0030120 k( 28) = ( 0.1922909 0.1922910 0.0000000), wk = 0.0030120 k( 29) = ( 0.1994128 0.1994128 -0.0000000), wk = 0.0030120 k( 30) = ( 0.2065347 0.2065347 0.0000000), wk = 0.0030120 k( 31) = ( 0.2136566 0.2136566 -0.0000000), wk = 0.0030120 k( 32) = ( 0.2207785 0.2207785 0.0000000), wk = 0.0030120 k( 33) = ( 0.2279004 0.2279004 -0.0000000), wk = 0.0030120 k( 34) = ( 0.2350223 0.2350223 -0.0000000), wk = 0.0030120 k( 35) = ( 0.2421442 0.2421442 0.0000000), wk = 0.0030120 k( 36) = ( 0.2492660 0.2492661 0.0000000), wk = 0.0030120 k( 37) = ( 0.2563879 0.2563879 0.0000000), wk = 0.0030120 k( 38) = ( 0.2635098 0.2635098 -0.0000000), wk = 0.0030120 k( 39) = ( 0.2706317 0.2706317 -0.0000000), wk = 0.0030120 k( 40) = ( 0.2777536 0.2777536 -0.0000000), wk = 0.0030120 k( 41) = ( 0.2848755 0.2848755 -0.0000000), wk = 0.0030120 k( 42) = ( 0.2919974 0.2919974 -0.0000000), wk = 0.0030120 k( 43) = ( 0.2991193 0.2991193 -0.0000000), wk = 0.0030120 k( 44) = ( 0.3062411 0.3062411 -0.0000000), wk = 0.0030120 k( 45) = ( 0.3133630 0.3133630 0.0000000), wk = 0.0030120 k( 46) = ( 0.3204849 0.3204849 0.0000000), wk = 0.0030120 k( 47) = ( 0.3204849 0.3204849 0.0000000), wk = 0.0030120 k( 48) = ( 0.3052237 0.3290333 0.0000000), wk = 0.0030120 k( 49) = ( 0.2899625 0.3375816 0.0000000), wk = 0.0030120 k( 50) = ( 0.2747014 0.3461299 -0.0000000), wk = 0.0030120 k( 51) = ( 0.2594402 0.3546783 0.0000000), wk = 0.0030120 k( 52) = ( 0.2441790 0.3632266 0.0000000), wk = 0.0030120 k( 53) = ( 0.2289178 0.3717749 0.0000000), wk = 0.0030120 k( 54) = ( 0.2136566 0.3803233 -0.0000000), wk = 0.0030120 k( 55) = ( 0.1983954 0.3888716 0.0000000), wk = 0.0030120 k( 56) = ( 0.1831342 0.3974200 -0.0000000), wk = 0.0030120 k( 57) = ( 0.1678730 0.4059683 0.0000000), wk = 0.0030120 k( 58) = ( 0.1526119 0.4145166 0.0000000), wk = 0.0030120 k( 59) = ( 0.1373507 0.4230650 0.0000000), wk = 0.0030120 k( 60) = ( 0.1220895 0.4316133 0.0000000), wk = 0.0030120 k( 61) = ( 0.1068283 0.4401616 0.0000000), wk = 0.0030120 k( 62) = ( 0.0915671 0.4487100 0.0000000), wk = 0.0030120 k( 63) = ( 0.0763059 0.4572583 -0.0000000), wk = 0.0030120 k( 64) = ( 0.0610448 0.4658067 0.0000000), wk = 0.0030120 k( 65) = ( 0.0457836 0.4743550 -0.0000000), wk = 0.0030120 k( 66) = ( 0.0305224 0.4829033 0.0000000), wk = 0.0030120 k( 67) = ( 0.0152612 0.4914517 0.0000000), wk = 0.0030120 k( 68) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030120 k( 69) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030120 k( 70) = ( 0.0000000 0.5000000 0.0312500), wk = 0.0030120 k( 71) = ( 0.0000000 0.5000000 0.0625000), wk = 0.0030120 k( 72) = ( 0.0000000 0.5000000 0.0937500), wk = 0.0030120 k( 73) = ( 0.0000000 0.5000000 0.1250000), wk = 0.0030120 k( 74) = ( 0.0000000 0.5000000 0.1562500), wk = 0.0030120 k( 75) = ( 0.0000000 0.5000000 0.1875000), wk = 0.0030120 k( 76) = ( 0.0000000 0.5000000 0.2187500), wk = 0.0030120 k( 77) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0030120 k( 78) = ( 0.0000000 0.5000000 0.2812500), wk = 0.0030120 k( 79) = ( 0.0000000 0.5000000 0.3125000), wk = 0.0030120 k( 80) = ( 0.0000000 0.5000000 0.3437500), wk = 0.0030120 k( 81) = ( 0.0000000 0.5000000 0.3750000), wk = 0.0030120 k( 82) = ( 0.0000000 0.5000000 0.4062500), wk = 0.0030120 k( 83) = ( 0.0000000 0.5000000 0.4375000), wk = 0.0030120 k( 84) = ( 0.0000000 0.5000000 0.4687500), wk = 0.0030120 k( 85) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0030120 k( 86) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0030120 k( 87) = ( 0.0152612 0.4914517 0.5000000), wk = 0.0030120 k( 88) = ( 0.0305224 0.4829033 0.5000000), wk = 0.0030120 k( 89) = ( 0.0457836 0.4743550 0.5000000), wk = 0.0030120 k( 90) = ( 0.0610448 0.4658067 0.5000000), wk = 0.0030120 k( 91) = ( 0.0763059 0.4572583 0.5000000), wk = 0.0030120 k( 92) = ( 0.0915671 0.4487100 0.5000000), wk = 0.0030120 k( 93) = ( 0.1068283 0.4401616 0.5000000), wk = 0.0030120 k( 94) = ( 0.1220895 0.4316133 0.5000000), wk = 0.0030120 k( 95) = ( 0.1373507 0.4230650 0.5000000), wk = 0.0030120 k( 96) = ( 0.1526119 0.4145166 0.5000000), wk = 0.0030120 k( 97) = ( 0.1678730 0.4059683 0.5000000), wk = 0.0030120 k( 98) = ( 0.1831342 0.3974200 0.5000000), wk = 0.0030120 k( 99) = ( 0.1983954 0.3888716 0.5000000), wk = 0.0030120 k( 100) = ( 0.2136566 0.3803233 0.5000000), wk = 0.0030120 k( 101) = ( 0.2289178 0.3717749 0.5000000), wk = 0.0030120 k( 102) = ( 0.2441790 0.3632266 0.5000000), wk = 0.0030120 k( 103) = ( 0.2594402 0.3546783 0.5000000), wk = 0.0030120 k( 104) = ( 0.2747014 0.3461299 0.5000000), wk = 0.0030120 k( 105) = ( 0.2899625 0.3375816 0.5000000), wk = 0.0030120 k( 106) = ( 0.3052237 0.3290333 0.5000000), wk = 0.0030120 k( 107) = ( 0.3204849 0.3204849 0.5000000), wk = 0.0030120 k( 108) = ( 0.3204849 0.3204849 0.5000000), wk = 0.0030120 k( 109) = ( 0.3133630 0.3133630 0.5000000), wk = 0.0030120 k( 110) = ( 0.3062411 0.3062411 0.5000000), wk = 0.0030120 k( 111) = ( 0.2991193 0.2991193 0.5000000), wk = 0.0030120 k( 112) = ( 0.2919974 0.2919974 0.5000000), wk = 0.0030120 k( 113) = ( 0.2848755 0.2848755 0.5000000), wk = 0.0030120 k( 114) = ( 0.2777536 0.2777536 0.5000000), wk = 0.0030120 k( 115) = ( 0.2706317 0.2706317 0.5000000), wk = 0.0030120 k( 116) = ( 0.2635098 0.2635098 0.5000000), wk = 0.0030120 k( 117) = ( 0.2563879 0.2563879 0.5000000), wk = 0.0030120 k( 118) = ( 0.2492660 0.2492661 0.5000000), wk = 0.0030120 k( 119) = ( 0.2421442 0.2421442 0.5000000), wk = 0.0030120 k( 120) = ( 0.2350223 0.2350223 0.5000000), wk = 0.0030120 k( 121) = ( 0.2279004 0.2279004 0.5000000), wk = 0.0030120 k( 122) = ( 0.2207785 0.2207785 0.5000000), wk = 0.0030120 k( 123) = ( 0.2136566 0.2136566 0.5000000), wk = 0.0030120 k( 124) = ( 0.2065347 0.2065347 0.5000000), wk = 0.0030120 k( 125) = ( 0.1994128 0.1994128 0.5000000), wk = 0.0030120 k( 126) = ( 0.1922909 0.1922910 0.5000000), wk = 0.0030120 k( 127) = ( 0.1851691 0.1851691 0.5000000), wk = 0.0030120 k( 128) = ( 0.1780472 0.1780472 0.5000000), wk = 0.0030120 k( 129) = ( 0.1709253 0.1709253 0.5000000), wk = 0.0030120 k( 130) = ( 0.1638034 0.1638034 0.5000000), wk = 0.0030120 k( 131) = ( 0.1566815 0.1566815 0.5000000), wk = 0.0030120 k( 132) = ( 0.1495596 0.1495596 0.5000000), wk = 0.0030120 k( 133) = ( 0.1424377 0.1424377 0.5000000), wk = 0.0030120 k( 134) = ( 0.1353158 0.1353158 0.5000000), wk = 0.0030120 k( 135) = ( 0.1281940 0.1281940 0.5000000), wk = 0.0030120 k( 136) = ( 0.1210721 0.1210721 0.5000000), wk = 0.0030120 k( 137) = ( 0.1139502 0.1139502 0.5000000), wk = 0.0030120 k( 138) = ( 0.1068283 0.1068283 0.5000000), wk = 0.0030120 k( 139) = ( 0.0997064 0.0997064 0.5000000), wk = 0.0030120 k( 140) = ( 0.0925845 0.0925845 0.5000000), wk = 0.0030120 k( 141) = ( 0.0854626 0.0854626 0.5000000), wk = 0.0030120 k( 142) = ( 0.0783408 0.0783408 0.5000000), wk = 0.0030120 k( 143) = ( 0.0712189 0.0712189 0.5000000), wk = 0.0030120 k( 144) = ( 0.0640970 0.0640970 0.5000000), wk = 0.0030120 k( 145) = ( 0.0569751 0.0569751 0.5000000), wk = 0.0030120 k( 146) = ( 0.0498532 0.0498532 0.5000000), wk = 0.0030120 k( 147) = ( 0.0427313 0.0427313 0.5000000), wk = 0.0030120 k( 148) = ( 0.0356094 0.0356094 0.5000000), wk = 0.0030120 k( 149) = ( 0.0284876 0.0284876 0.5000000), wk = 0.0030120 k( 150) = ( 0.0213657 0.0213657 0.5000000), wk = 0.0030120 k( 151) = ( 0.0142438 0.0142438 0.5000000), wk = 0.0030120 k( 152) = ( 0.0071219 0.0071219 0.5000000), wk = 0.0030120 k( 153) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030120 k( 154) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030120 k( 155) = ( 0.0000000 0.0000000 0.4687500), wk = 0.0030120 k( 156) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0030120 k( 157) = ( 0.0000000 0.0000000 0.4062500), wk = 0.0030120 k( 158) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0030120 k( 159) = ( 0.0000000 0.0000000 0.3437500), wk = 0.0030120 k( 160) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0030120 k( 161) = ( 0.0000000 0.0000000 0.2812500), wk = 0.0030120 k( 162) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0030120 k( 163) = ( 0.0000000 0.0000000 0.2187500), wk = 0.0030120 k( 164) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0030120 k( 165) = ( 0.0000000 0.0000000 0.1562500), wk = 0.0030120 k( 166) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0030120 k( 167) = ( 0.0000000 0.0000000 0.0937500), wk = 0.0030120 k( 168) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0030120 k( 169) = ( 0.0000000 0.0000000 0.0312500), wk = 0.0030120 k( 170) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 171) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 172) = ( -0.0135135 0.0135135 0.0000000), wk = 0.0030120 k( 173) = ( -0.0270270 0.0270270 0.0000000), wk = 0.0030120 k( 174) = ( -0.0405405 0.0405405 0.0000000), wk = 0.0030120 k( 175) = ( -0.0540540 0.0540540 0.0000000), wk = 0.0030120 k( 176) = ( -0.0675676 0.0675676 0.0000000), wk = 0.0030120 k( 177) = ( -0.0810811 0.0810811 0.0000000), wk = 0.0030120 k( 178) = ( -0.0945946 0.0945946 0.0000000), wk = 0.0030120 k( 179) = ( -0.1081081 0.1081081 0.0000000), wk = 0.0030120 k( 180) = ( -0.1216216 0.1216216 0.0000000), wk = 0.0030120 k( 181) = ( -0.1351351 0.1351351 0.0000000), wk = 0.0030120 k( 182) = ( -0.1486486 0.1486486 0.0000000), wk = 0.0030120 k( 183) = ( -0.1621622 0.1621622 0.0000000), wk = 0.0030120 k( 184) = ( -0.1756757 0.1756757 0.0000000), wk = 0.0030120 k( 185) = ( -0.1891892 0.1891892 0.0000000), wk = 0.0030120 k( 186) = ( -0.2027027 0.2027027 0.0000000), wk = 0.0030120 k( 187) = ( -0.2162162 0.2162162 0.0000000), wk = 0.0030120 k( 188) = ( -0.2297297 0.2297297 0.0000000), wk = 0.0030120 k( 189) = ( -0.2432432 0.2432432 0.0000000), wk = 0.0030120 k( 190) = ( -0.2567568 0.2567568 0.0000000), wk = 0.0030120 k( 191) = ( -0.2702703 0.2702703 0.0000000), wk = 0.0030120 k( 192) = ( -0.2837838 0.2837838 0.0000000), wk = 0.0030120 k( 193) = ( -0.2972973 0.2972973 0.0000000), wk = 0.0030120 k( 194) = ( -0.3108108 0.3108108 0.0000000), wk = 0.0030120 k( 195) = ( -0.3243243 0.3243243 0.0000000), wk = 0.0030120 k( 196) = ( -0.3378378 0.3378378 0.0000000), wk = 0.0030120 k( 197) = ( -0.3513514 0.3513514 0.0000000), wk = 0.0030120 k( 198) = ( -0.3648649 0.3648649 0.0000000), wk = 0.0030120 k( 199) = ( -0.3783784 0.3783784 0.0000000), wk = 0.0030120 k( 200) = ( -0.3918919 0.3918919 0.0000000), wk = 0.0030120 k( 201) = ( -0.4054054 0.4054054 0.0000000), wk = 0.0030120 k( 202) = ( -0.4189189 0.4189189 0.0000000), wk = 0.0030120 k( 203) = ( -0.4324324 0.4324324 0.0000000), wk = 0.0030120 k( 204) = ( -0.4459459 0.4459459 0.0000000), wk = 0.0030120 k( 205) = ( -0.4594595 0.4594595 0.0000000), wk = 0.0030120 k( 206) = ( -0.4729730 0.4729730 0.0000000), wk = 0.0030120 k( 207) = ( -0.4864865 0.4864865 0.0000000), wk = 0.0030120 k( 208) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0030120 k( 209) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0030120 k( 210) = ( -0.4928194 0.5071806 0.0000000), wk = 0.0030120 k( 211) = ( -0.4856388 0.5143612 0.0000000), wk = 0.0030120 k( 212) = ( -0.4784582 0.5215418 0.0000000), wk = 0.0030120 k( 213) = ( -0.4712776 0.5287224 0.0000000), wk = 0.0030120 k( 214) = ( -0.4640970 0.5359030 0.0000000), wk = 0.0030120 k( 215) = ( -0.4569164 0.5430836 0.0000000), wk = 0.0030120 k( 216) = ( -0.4497358 0.5502642 0.0000000), wk = 0.0030120 k( 217) = ( -0.4425552 0.5574448 0.0000000), wk = 0.0030120 k( 218) = ( -0.4353746 0.5646254 -0.0000000), wk = 0.0030120 k( 219) = ( -0.4281940 0.5718060 0.0000000), wk = 0.0030120 k( 220) = ( -0.4210134 0.5789866 0.0000000), wk = 0.0030120 k( 221) = ( -0.4138328 0.5861672 -0.0000000), wk = 0.0030120 k( 222) = ( -0.4066522 0.5933478 0.0000000), wk = 0.0030120 k( 223) = ( -0.3994716 0.6005284 0.0000000), wk = 0.0030120 k( 224) = ( -0.3922910 0.6077090 0.0000000), wk = 0.0030120 k( 225) = ( -0.3851103 0.6148896 0.0000000), wk = 0.0030120 k( 226) = ( -0.3779297 0.6220703 0.0000000), wk = 0.0030120 k( 227) = ( -0.3707491 0.6292509 0.0000000), wk = 0.0030120 k( 228) = ( -0.3635685 0.6364315 0.0000000), wk = 0.0030120 k( 229) = ( -0.3563879 0.6436121 -0.0000000), wk = 0.0030120 k( 230) = ( -0.3492073 0.6507927 0.0000000), wk = 0.0030120 k( 231) = ( -0.3420267 0.6579733 -0.0000000), wk = 0.0030120 k( 232) = ( -0.3348461 0.6651539 -0.0000000), wk = 0.0030120 k( 233) = ( -0.3276655 0.6723345 0.0000000), wk = 0.0030120 k( 234) = ( -0.3204849 0.6795151 0.0000000), wk = 0.0030120 k( 235) = ( -0.3204849 0.6795151 0.0000000), wk = 0.0030120 k( 236) = ( -0.3204849 0.6795151 0.0312500), wk = 0.0030120 k( 237) = ( -0.3204849 0.6795151 0.0625000), wk = 0.0030120 k( 238) = ( -0.3204849 0.6795151 0.0937500), wk = 0.0030120 k( 239) = ( -0.3204849 0.6795151 0.1250000), wk = 0.0030120 k( 240) = ( -0.3204849 0.6795151 0.1562500), wk = 0.0030120 k( 241) = ( -0.3204849 0.6795151 0.1875000), wk = 0.0030120 k( 242) = ( -0.3204849 0.6795151 0.2187500), wk = 0.0030120 k( 243) = ( -0.3204849 0.6795151 0.2500000), wk = 0.0030120 k( 244) = ( -0.3204849 0.6795151 0.2812500), wk = 0.0030120 k( 245) = ( -0.3204849 0.6795151 0.3125000), wk = 0.0030120 k( 246) = ( -0.3204849 0.6795151 0.3437500), wk = 0.0030120 k( 247) = ( -0.3204849 0.6795151 0.3750000), wk = 0.0030120 k( 248) = ( -0.3204849 0.6795151 0.4062500), wk = 0.0030120 k( 249) = ( -0.3204849 0.6795151 0.4375000), wk = 0.0030120 k( 250) = ( -0.3204849 0.6795151 0.4687500), wk = 0.0030120 k( 251) = ( -0.3204849 0.6795151 0.5000000), wk = 0.0030120 k( 252) = ( -0.3204849 0.6795151 0.5000000), wk = 0.0030120 k( 253) = ( -0.3276655 0.6723345 0.5000000), wk = 0.0030120 k( 254) = ( -0.3348461 0.6651539 0.5000000), wk = 0.0030120 k( 255) = ( -0.3420267 0.6579733 0.5000000), wk = 0.0030120 k( 256) = ( -0.3492073 0.6507927 0.5000000), wk = 0.0030120 k( 257) = ( -0.3563879 0.6436121 0.5000000), wk = 0.0030120 k( 258) = ( -0.3635685 0.6364315 0.5000000), wk = 0.0030120 k( 259) = ( -0.3707491 0.6292509 0.5000000), wk = 0.0030120 k( 260) = ( -0.3779297 0.6220703 0.5000000), wk = 0.0030120 k( 261) = ( -0.3851103 0.6148896 0.5000000), wk = 0.0030120 k( 262) = ( -0.3922910 0.6077090 0.5000000), wk = 0.0030120 k( 263) = ( -0.3994716 0.6005284 0.5000000), wk = 0.0030120 k( 264) = ( -0.4066522 0.5933478 0.5000000), wk = 0.0030120 k( 265) = ( -0.4138328 0.5861672 0.5000000), wk = 0.0030120 k( 266) = ( -0.4210134 0.5789866 0.5000000), wk = 0.0030120 k( 267) = ( -0.4281940 0.5718060 0.5000000), wk = 0.0030120 k( 268) = ( -0.4353746 0.5646254 0.5000000), wk = 0.0030120 k( 269) = ( -0.4425552 0.5574448 0.5000000), wk = 0.0030120 k( 270) = ( -0.4497358 0.5502642 0.5000000), wk = 0.0030120 k( 271) = ( -0.4569164 0.5430836 0.5000000), wk = 0.0030120 k( 272) = ( -0.4640970 0.5359030 0.5000000), wk = 0.0030120 k( 273) = ( -0.4712776 0.5287224 0.5000000), wk = 0.0030120 k( 274) = ( -0.4784582 0.5215418 0.5000000), wk = 0.0030120 k( 275) = ( -0.4856388 0.5143612 0.5000000), wk = 0.0030120 k( 276) = ( -0.4928194 0.5071806 0.5000000), wk = 0.0030120 k( 277) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0030120 k( 278) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0030120 k( 279) = ( -0.5000000 0.5000000 0.4687500), wk = 0.0030120 k( 280) = ( -0.5000000 0.5000000 0.4375000), wk = 0.0030120 k( 281) = ( -0.5000000 0.5000000 0.4062500), wk = 0.0030120 k( 282) = ( -0.5000000 0.5000000 0.3750000), wk = 0.0030120 k( 283) = ( -0.5000000 0.5000000 0.3437500), wk = 0.0030120 k( 284) = ( -0.5000000 0.5000000 0.3125000), wk = 0.0030120 k( 285) = ( -0.5000000 0.5000000 0.2812500), wk = 0.0030120 k( 286) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0030120 k( 287) = ( -0.5000000 0.5000000 0.2187500), wk = 0.0030120 k( 288) = ( -0.5000000 0.5000000 0.1875000), wk = 0.0030120 k( 289) = ( -0.5000000 0.5000000 0.1562500), wk = 0.0030120 k( 290) = ( -0.5000000 0.5000000 0.1250000), wk = 0.0030120 k( 291) = ( -0.5000000 0.5000000 0.0937500), wk = 0.0030120 k( 292) = ( -0.5000000 0.5000000 0.0625000), wk = 0.0030120 k( 293) = ( -0.5000000 0.5000000 0.0312500), wk = 0.0030120 k( 294) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0030120 k( 295) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030120 k( 296) = ( -0.0135135 0.0135135 0.5000000), wk = 0.0030120 k( 297) = ( -0.0270270 0.0270270 0.5000000), wk = 0.0030120 k( 298) = ( -0.0405405 0.0405405 0.5000000), wk = 0.0030120 k( 299) = ( -0.0540540 0.0540540 0.5000000), wk = 0.0030120 k( 300) = ( -0.0675676 0.0675676 0.5000000), wk = 0.0030120 k( 301) = ( -0.0810811 0.0810811 0.5000000), wk = 0.0030120 k( 302) = ( -0.0945946 0.0945946 0.5000000), wk = 0.0030120 k( 303) = ( -0.1081081 0.1081081 0.5000000), wk = 0.0030120 k( 304) = ( -0.1216216 0.1216216 0.5000000), wk = 0.0030120 k( 305) = ( -0.1351351 0.1351351 0.5000000), wk = 0.0030120 k( 306) = ( -0.1486486 0.1486486 0.5000000), wk = 0.0030120 k( 307) = ( -0.1621622 0.1621622 0.5000000), wk = 0.0030120 k( 308) = ( -0.1756757 0.1756757 0.5000000), wk = 0.0030120 k( 309) = ( -0.1891892 0.1891892 0.5000000), wk = 0.0030120 k( 310) = ( -0.2027027 0.2027027 0.5000000), wk = 0.0030120 k( 311) = ( -0.2162162 0.2162162 0.5000000), wk = 0.0030120 k( 312) = ( -0.2297297 0.2297297 0.5000000), wk = 0.0030120 k( 313) = ( -0.2432432 0.2432432 0.5000000), wk = 0.0030120 k( 314) = ( -0.2567568 0.2567568 0.5000000), wk = 0.0030120 k( 315) = ( -0.2702703 0.2702703 0.5000000), wk = 0.0030120 k( 316) = ( -0.2837838 0.2837838 0.5000000), wk = 0.0030120 k( 317) = ( -0.2972973 0.2972973 0.5000000), wk = 0.0030120 k( 318) = ( -0.3108108 0.3108108 0.5000000), wk = 0.0030120 k( 319) = ( -0.3243243 0.3243243 0.5000000), wk = 0.0030120 k( 320) = ( -0.3378378 0.3378378 0.5000000), wk = 0.0030120 k( 321) = ( -0.3513514 0.3513514 0.5000000), wk = 0.0030120 k( 322) = ( -0.3648649 0.3648649 0.5000000), wk = 0.0030120 k( 323) = ( -0.3783784 0.3783784 0.5000000), wk = 0.0030120 k( 324) = ( -0.3918919 0.3918919 0.5000000), wk = 0.0030120 k( 325) = ( -0.4054054 0.4054054 0.5000000), wk = 0.0030120 k( 326) = ( -0.4189189 0.4189189 0.5000000), wk = 0.0030120 k( 327) = ( -0.4324324 0.4324324 0.5000000), wk = 0.0030120 k( 328) = ( -0.4459459 0.4459459 0.5000000), wk = 0.0030120 k( 329) = ( -0.4594595 0.4594595 0.5000000), wk = 0.0030120 k( 330) = ( -0.4729730 0.4729730 0.5000000), wk = 0.0030120 k( 331) = ( -0.4864865 0.4864865 0.5000000), wk = 0.0030120 k( 332) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0030120 Dense grid: 43753 G-vectors FFT dimensions: ( 40, 40, 80) Smooth grid: 40873 G-vectors FFT dimensions: ( 36, 36, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 300, 36) NL pseudopotentials 0.31 Mb ( 150, 136) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1218) G-vector shells 0.00 Mb ( 599) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 300, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.15 Mb ( 136, 2, 36) The potential is recalculated from file : ./I.save/charge-density.dat Starting wfc are 32 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.4 secs Computing kpt #: 2 total cpu time spent up to now is 1.7 secs Computing kpt #: 3 total cpu time spent up to now is 1.9 secs Computing kpt #: 4 total cpu time spent up to now is 2.2 secs Computing kpt #: 5 total cpu time spent up to now is 2.5 secs Computing kpt #: 6 total cpu time spent up to now is 2.7 secs Computing kpt #: 7 total cpu time spent up to now is 3.0 secs Computing kpt #: 8 total cpu time spent up to now is 3.3 secs Computing kpt #: 9 total cpu time spent up to now is 3.5 secs Computing kpt #: 10 total cpu time spent up to now is 3.8 secs Computing kpt #: 11 total cpu time spent up to now is 4.1 secs Computing kpt #: 12 total cpu time spent up to now is 4.4 secs Computing kpt #: 13 total cpu time spent up to now is 4.6 secs Computing kpt #: 14 total cpu time spent up to now is 4.9 secs Computing kpt #: 15 total cpu time spent up to now is 5.2 secs Computing kpt #: 16 total cpu time spent up to now is 5.5 secs Computing kpt #: 17 total cpu time spent up to now is 5.9 secs Computing kpt #: 18 total cpu time spent up to now is 6.2 secs Computing kpt #: 19 total cpu time spent up to now is 6.5 secs Computing kpt #: 20 total cpu time spent up to now is 6.8 secs Computing kpt #: 21 total cpu time spent up to now is 7.2 secs Computing kpt #: 22 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 8.2 secs Computing kpt #: 23 total cpu time spent up to now is 8.7 secs Computing kpt #: 24 total cpu time spent up to now is 9.2 secs Computing kpt #: 25 total cpu time spent up to now is 9.7 secs Computing kpt #: 26 total cpu time spent up to now is 10.1 secs Computing kpt #: 27 total cpu time spent up to now is 10.5 secs Computing kpt #: 28 total cpu time spent up to now is 10.9 secs Computing kpt #: 29 total cpu time spent up to now is 11.3 secs Computing kpt #: 30 total cpu time spent up to now is 11.8 secs Computing kpt #: 31 total cpu time spent up to now is 12.2 secs Computing kpt #: 32 total cpu time spent up to now is 12.7 secs Computing kpt #: 33 total cpu time spent up to now is 13.2 secs Computing kpt #: 34 total cpu time spent up to now is 13.6 secs Computing kpt #: 35 total cpu time spent up to now is 14.0 secs Computing kpt #: 36 total cpu time spent up to now is 14.4 secs Computing kpt #: 37 total cpu time spent up to now is 14.8 secs Computing kpt #: 38 total cpu time spent up to now is 15.1 secs Computing kpt #: 39 total cpu time spent up to now is 15.5 secs Computing kpt #: 40 total cpu time spent up to now is 15.8 secs Computing kpt #: 41 total cpu time spent up to now is 16.3 secs Computing kpt #: 42 total cpu time spent up to now is 16.8 secs Computing kpt #: 43 total cpu time spent up to now is 17.3 secs Computing kpt #: 44 total cpu time spent up to now is 17.8 secs Computing kpt #: 45 total cpu time spent up to now is 18.2 secs Computing kpt #: 46 total cpu time spent up to now is 18.5 secs Computing kpt #: 47 total cpu time spent up to now is 18.9 secs Computing kpt #: 48 total cpu time spent up to now is 19.3 secs Computing kpt #: 49 total cpu time spent up to now is 19.6 secs Computing kpt #: 50 total cpu time spent up to now is 20.0 secs Computing kpt #: 51 total cpu time spent up to now is 20.3 secs Computing kpt #: 52 total cpu time spent up to now is 20.6 secs Computing kpt #: 53 total cpu time spent up to now is 21.0 secs Computing kpt #: 54 total cpu time spent up to now is 21.3 secs Computing kpt #: 55 total cpu time spent up to now is 21.6 secs Computing kpt #: 56 total cpu time spent up to now is 21.9 secs Computing kpt #: 57 total cpu time spent up to now is 22.2 secs Computing kpt #: 58 total cpu time spent up to now is 22.5 secs Computing kpt #: 59 total cpu time spent up to now is 22.8 secs Computing kpt #: 60 total cpu time spent up to now is 23.0 secs Computing kpt #: 61 total cpu time spent up to now is 23.3 secs Computing kpt #: 62 total cpu time spent up to now is 23.6 secs Computing kpt #: 63 total cpu time spent up to now is 23.9 secs Computing kpt #: 64 total cpu time spent up to now is 24.2 secs Computing kpt #: 65 total cpu time spent up to now is 24.5 secs Computing kpt #: 66 total cpu time spent up to now is 24.8 secs Computing kpt #: 67 total cpu time spent up to now is 25.1 secs Computing kpt #: 68 total cpu time spent up to now is 25.4 secs Computing kpt #: 69 total cpu time spent up to now is 25.7 secs Computing kpt #: 70 total cpu time spent up to now is 26.0 secs Computing kpt #: 71 total cpu time spent up to now is 26.4 secs Computing kpt #: 72 total cpu time spent up to now is 26.6 secs Computing kpt #: 73 total cpu time spent up to now is 26.9 secs Computing kpt #: 74 total cpu time spent up to now is 27.2 secs Computing kpt #: 75 total cpu time spent up to now is 27.5 secs Computing kpt #: 76 total cpu time spent up to now is 27.7 secs Computing kpt #: 77 total cpu time spent up to now is 28.0 secs Computing kpt #: 78 total cpu time spent up to now is 28.3 secs Computing kpt #: 79 total cpu time spent up to now is 28.6 secs Computing kpt #: 80 total cpu time spent up to now is 28.8 secs Computing kpt #: 81 total cpu time spent up to now is 29.4 secs Computing kpt #: 82 total cpu time spent up to now is 29.7 secs Computing kpt #: 83 total cpu time spent up to now is 30.0 secs Computing kpt #: 84 total cpu time spent up to now is 30.2 secs Computing kpt #: 85 total cpu time spent up to now is 30.5 secs Computing kpt #: 86 total cpu time spent up to now is 30.7 secs Computing kpt #: 87 total cpu time spent up to now is 31.0 secs Computing kpt #: 88 total cpu time spent up to now is 31.3 secs Computing kpt #: 89 total cpu time spent up to now is 31.5 secs Computing kpt #: 90 total cpu time spent up to now is 31.8 secs Computing kpt #: 91 total cpu time spent up to now is 32.1 secs Computing kpt #: 92 total cpu time spent up to now is 32.4 secs Computing kpt #: 93 total cpu time spent up to now is 32.6 secs Computing kpt #: 94 total cpu time spent up to now is 32.9 secs Computing kpt #: 95 total cpu time spent up to now is 33.2 secs Computing kpt #: 96 total cpu time spent up to now is 33.5 secs Computing kpt #: 97 total cpu time spent up to now is 33.8 secs Computing kpt #: 98 total cpu time spent up to now is 34.2 secs Computing kpt #: 99 total cpu time spent up to now is 34.5 secs Computing kpt #: 100 total cpu time spent up to now is 34.8 secs Computing kpt #: 101 total cpu time spent up to now is 35.2 secs Computing kpt #: 102 total cpu time spent up to now is 35.5 secs Computing kpt #: 103 total cpu time spent up to now is 35.8 secs Computing kpt #: 104 total cpu time spent up to now is 36.1 secs Computing kpt #: 105 total cpu time spent up to now is 36.5 secs Computing kpt #: 106 total cpu time spent up to now is 36.8 secs Computing kpt #: 107 total cpu time spent up to now is 37.1 secs Computing kpt #: 108 total cpu time spent up to now is 37.4 secs Computing kpt #: 109 total cpu time spent up to now is 37.7 secs Computing kpt #: 110 total cpu time spent up to now is 38.1 secs Computing kpt #: 111 total cpu time spent up to now is 38.4 secs Computing kpt #: 112 total cpu time spent up to now is 38.7 secs Computing kpt #: 113 total cpu time spent up to now is 39.1 secs Computing kpt #: 114 total cpu time spent up to now is 39.4 secs Computing kpt #: 115 total cpu time spent up to now is 39.8 secs Computing kpt #: 116 total cpu time spent up to now is 40.1 secs Computing kpt #: 117 total cpu time spent up to now is 40.5 secs Computing kpt #: 118 total cpu time spent up to now is 40.9 secs Computing kpt #: 119 total cpu time spent up to now is 41.3 secs Computing kpt #: 120 total cpu time spent up to now is 41.8 secs Computing kpt #: 121 total cpu time spent up to now is 42.3 secs Computing kpt #: 122 total cpu time spent up to now is 42.8 secs Computing kpt #: 123 total cpu time spent up to now is 43.3 secs Computing kpt #: 124 total cpu time spent up to now is 43.8 secs Computing kpt #: 125 total cpu time spent up to now is 44.1 secs Computing kpt #: 126 total cpu time spent up to now is 44.5 secs Computing kpt #: 127 total cpu time spent up to now is 44.8 secs Computing kpt #: 128 total cpu time spent up to now is 45.2 secs Computing kpt #: 129 total cpu time spent up to now is 45.5 secs Computing kpt #: 130 total cpu time spent up to now is 45.8 secs Computing kpt #: 131 total cpu time spent up to now is 46.1 secs Computing kpt #: 132 total cpu time spent up to now is 46.3 secs Computing kpt #: 133 total cpu time spent up to now is 46.6 secs Computing kpt #: 134 total cpu time spent up to now is 46.9 secs Computing kpt #: 135 total cpu time spent up to now is 47.2 secs Computing kpt #: 136 total cpu time spent up to now is 47.4 secs Computing kpt #: 137 total cpu time spent up to now is 47.7 secs Computing kpt #: 138 total cpu time spent up to now is 47.9 secs Computing kpt #: 139 total cpu time spent up to now is 48.2 secs Computing kpt #: 140 total cpu time spent up to now is 48.5 secs Computing kpt #: 141 total cpu time spent up to now is 48.7 secs Computing kpt #: 142 total cpu time spent up to now is 49.0 secs Computing kpt #: 143 total cpu time spent up to now is 49.3 secs Computing kpt #: 144 total cpu time spent up to now is 49.6 secs Computing kpt #: 145 total cpu time spent up to now is 49.8 secs Computing kpt #: 146 total cpu time spent up to now is 50.1 secs Computing kpt #: 147 total cpu time spent up to now is 50.4 secs Computing kpt #: 148 total cpu time spent up to now is 50.6 secs Computing kpt #: 149 total cpu time spent up to now is 50.9 secs Computing kpt #: 150 total cpu time spent up to now is 51.2 secs Computing kpt #: 151 total cpu time spent up to now is 51.5 secs Computing kpt #: 152 total cpu time spent up to now is 51.7 secs Computing kpt #: 153 total cpu time spent up to now is 52.0 secs Computing kpt #: 154 total cpu time spent up to now is 52.3 secs Computing kpt #: 155 total cpu time spent up to now is 52.5 secs Computing kpt #: 156 total cpu time spent up to now is 52.8 secs Computing kpt #: 157 total cpu time spent up to now is 53.1 secs Computing kpt #: 158 total cpu time spent up to now is 53.4 secs Computing kpt #: 159 total cpu time spent up to now is 53.6 secs Computing kpt #: 160 total cpu time spent up to now is 53.9 secs Computing kpt #: 161 total cpu time spent up to now is 54.2 secs Computing kpt #: 162 total cpu time spent up to now is 54.5 secs Computing kpt #: 163 total cpu time spent up to now is 54.7 secs Computing kpt #: 164 total cpu time spent up to now is 55.0 secs Computing kpt #: 165 total cpu time spent up to now is 55.3 secs Computing kpt #: 166 total cpu time spent up to now is 55.5 secs Computing kpt #: 167 total cpu time spent up to now is 55.8 secs Computing kpt #: 168 total cpu time spent up to now is 56.1 secs Computing kpt #: 169 total cpu time spent up to now is 56.3 secs Computing kpt #: 170 total cpu time spent up to now is 56.6 secs Computing kpt #: 171 total cpu time spent up to now is 56.9 secs Computing kpt #: 172 total cpu time spent up to now is 57.2 secs Computing kpt #: 173 total cpu time spent up to now is 57.4 secs Computing kpt #: 174 total cpu time spent up to now is 57.7 secs Computing kpt #: 175 total cpu time spent up to now is 58.0 secs Computing kpt #: 176 total cpu time spent up to now is 58.2 secs Computing kpt #: 177 total cpu time spent up to now is 58.5 secs Computing kpt #: 178 total cpu time spent up to now is 58.8 secs Computing kpt #: 179 total cpu time spent up to now is 59.0 secs Computing kpt #: 180 total cpu time spent up to now is 59.4 secs Computing kpt #: 181 total cpu time spent up to now is 59.6 secs Computing kpt #: 182 total cpu time spent up to now is 60.0 secs Computing kpt #: 183 total cpu time spent up to now is 60.3 secs Computing kpt #: 184 total cpu time spent up to now is 60.7 secs Computing kpt #: 185 total cpu time spent up to now is 61.0 secs Computing kpt #: 186 total cpu time spent up to now is 61.4 secs Computing kpt #: 187 total cpu time spent up to now is 61.7 secs Computing kpt #: 188 total cpu time spent up to now is 62.1 secs Computing kpt #: 189 total cpu time spent up to now is 62.4 secs Computing kpt #: 190 total cpu time spent up to now is 62.7 secs Computing kpt #: 191 total cpu time spent up to now is 63.1 secs Computing kpt #: 192 total cpu time spent up to now is 63.4 secs Computing kpt #: 193 total cpu time spent up to now is 63.7 secs Computing kpt #: 194 total cpu time spent up to now is 64.0 secs Computing kpt #: 195 total cpu time spent up to now is 64.4 secs Computing kpt #: 196 total cpu time spent up to now is 64.7 secs Computing kpt #: 197 total cpu time spent up to now is 65.0 secs Computing kpt #: 198 total cpu time spent up to now is 65.3 secs Computing kpt #: 199 total cpu time spent up to now is 65.6 secs Computing kpt #: 200 total cpu time spent up to now is 66.0 secs Computing kpt #: 201 total cpu time spent up to now is 66.3 secs Computing kpt #: 202 total cpu time spent up to now is 66.6 secs Computing kpt #: 203 total cpu time spent up to now is 66.9 secs Computing kpt #: 204 total cpu time spent up to now is 67.2 secs Computing kpt #: 205 total cpu time spent up to now is 67.5 secs Computing kpt #: 206 total cpu time spent up to now is 67.8 secs Computing kpt #: 207 total cpu time spent up to now is 68.1 secs Computing kpt #: 208 total cpu time spent up to now is 68.4 secs Computing kpt #: 209 total cpu time spent up to now is 68.7 secs Computing kpt #: 210 total cpu time spent up to now is 69.0 secs Computing kpt #: 211 total cpu time spent up to now is 69.3 secs Computing kpt #: 212 total cpu time spent up to now is 69.6 secs Computing kpt #: 213 total cpu time spent up to now is 70.0 secs Computing kpt #: 214 total cpu time spent up to now is 70.3 secs Computing kpt #: 215 total cpu time spent up to now is 70.6 secs Computing kpt #: 216 total cpu time spent up to now is 71.1 secs Computing kpt #: 217 total cpu time spent up to now is 71.5 secs Computing kpt #: 218 total cpu time spent up to now is 71.8 secs Computing kpt #: 219 total cpu time spent up to now is 72.1 secs Computing kpt #: 220 total cpu time spent up to now is 72.5 secs Computing kpt #: 221 total cpu time spent up to now is 72.8 secs Computing kpt #: 222 total cpu time spent up to now is 73.2 secs Computing kpt #: 223 total cpu time spent up to now is 73.5 secs Computing kpt #: 224 total cpu time spent up to now is 73.8 secs Computing kpt #: 225 total cpu time spent up to now is 74.2 secs Computing kpt #: 226 total cpu time spent up to now is 74.5 secs Computing kpt #: 227 total cpu time spent up to now is 74.8 secs Computing kpt #: 228 total cpu time spent up to now is 75.2 secs Computing kpt #: 229 total cpu time spent up to now is 75.6 secs Computing kpt #: 230 total cpu time spent up to now is 76.2 secs Computing kpt #: 231 total cpu time spent up to now is 76.6 secs Computing kpt #: 232 total cpu time spent up to now is 77.0 secs Computing kpt #: 233 total cpu time spent up to now is 77.4 secs Computing kpt #: 234 total cpu time spent up to now is 77.8 secs Computing kpt #: 235 total cpu time spent up to now is 78.2 secs Computing kpt #: 236 total cpu time spent up to now is 78.5 secs Computing kpt #: 237 total cpu time spent up to now is 78.9 secs Computing kpt #: 238 total cpu time spent up to now is 79.3 secs Computing kpt #: 239 total cpu time spent up to now is 79.7 secs Computing kpt #: 240 total cpu time spent up to now is 80.0 secs Computing kpt #: 241 total cpu time spent up to now is 80.4 secs Computing kpt #: 242 total cpu time spent up to now is 80.7 secs Computing kpt #: 243 total cpu time spent up to now is 81.1 secs Computing kpt #: 244 total cpu time spent up to now is 81.5 secs Computing kpt #: 245 total cpu time spent up to now is 81.9 secs Computing kpt #: 246 total cpu time spent up to now is 82.3 secs Computing kpt #: 247 total cpu time spent up to now is 82.7 secs Computing kpt #: 248 total cpu time spent up to now is 83.0 secs Computing kpt #: 249 total cpu time spent up to now is 83.3 secs Computing kpt #: 250 total cpu time spent up to now is 83.6 secs Computing kpt #: 251 total cpu time spent up to now is 84.0 secs Computing kpt #: 252 total cpu time spent up to now is 84.3 secs Computing kpt #: 253 total cpu time spent up to now is 84.6 secs Computing kpt #: 254 total cpu time spent up to now is 84.9 secs Computing kpt #: 255 total cpu time spent up to now is 85.2 secs Computing kpt #: 256 total cpu time spent up to now is 85.6 secs Computing kpt #: 257 total cpu time spent up to now is 85.9 secs Computing kpt #: 258 total cpu time spent up to now is 86.2 secs Computing kpt #: 259 total cpu time spent up to now is 86.5 secs Computing kpt #: 260 total cpu time spent up to now is 86.9 secs Computing kpt #: 261 total cpu time spent up to now is 87.2 secs Computing kpt #: 262 total cpu time spent up to now is 87.6 secs Computing kpt #: 263 total cpu time spent up to now is 88.0 secs Computing kpt #: 264 total cpu time spent up to now is 88.4 secs Computing kpt #: 265 total cpu time spent up to now is 88.8 secs Computing kpt #: 266 total cpu time spent up to now is 89.2 secs Computing kpt #: 267 total cpu time spent up to now is 89.5 secs Computing kpt #: 268 total cpu time spent up to now is 89.8 secs Computing kpt #: 269 total cpu time spent up to now is 90.2 secs Computing kpt #: 270 total cpu time spent up to now is 90.5 secs Computing kpt #: 271 total cpu time spent up to now is 90.8 secs Computing kpt #: 272 total cpu time spent up to now is 91.1 secs Computing kpt #: 273 total cpu time spent up to now is 91.4 secs Computing kpt #: 274 total cpu time spent up to now is 91.8 secs Computing kpt #: 275 total cpu time spent up to now is 92.1 secs Computing kpt #: 276 total cpu time spent up to now is 92.4 secs Computing kpt #: 277 total cpu time spent up to now is 92.7 secs Computing kpt #: 278 total cpu time spent up to now is 93.0 secs Computing kpt #: 279 total cpu time spent up to now is 93.4 secs Computing kpt #: 280 total cpu time spent up to now is 93.7 secs Computing kpt #: 281 total cpu time spent up to now is 94.0 secs Computing kpt #: 282 total cpu time spent up to now is 94.3 secs Computing kpt #: 283 total cpu time spent up to now is 94.7 secs Computing kpt #: 284 total cpu time spent up to now is 95.0 secs Computing kpt #: 285 total cpu time spent up to now is 95.3 secs Computing kpt #: 286 total cpu time spent up to now is 95.7 secs Computing kpt #: 287 total cpu time spent up to now is 96.0 secs Computing kpt #: 288 total cpu time spent up to now is 96.3 secs Computing kpt #: 289 total cpu time spent up to now is 96.7 secs Computing kpt #: 290 total cpu time spent up to now is 97.0 secs Computing kpt #: 291 total cpu time spent up to now is 97.3 secs Computing kpt #: 292 total cpu time spent up to now is 97.6 secs Computing kpt #: 293 total cpu time spent up to now is 98.0 secs Computing kpt #: 294 total cpu time spent up to now is 98.3 secs Computing kpt #: 295 total cpu time spent up to now is 98.6 secs Computing kpt #: 296 total cpu time spent up to now is 98.8 secs Computing kpt #: 297 total cpu time spent up to now is 99.1 secs Computing kpt #: 298 total cpu time spent up to now is 99.4 secs Computing kpt #: 299 total cpu time spent up to now is 99.6 secs Computing kpt #: 300 total cpu time spent up to now is 99.9 secs Computing kpt #: 301 total cpu time spent up to now is 100.2 secs Computing kpt #: 302 total cpu time spent up to now is 100.5 secs Computing kpt #: 303 total cpu time spent up to now is 100.8 secs Computing kpt #: 304 total cpu time spent up to now is 101.1 secs Computing kpt #: 305 total cpu time spent up to now is 101.4 secs Computing kpt #: 306 total cpu time spent up to now is 101.7 secs Computing kpt #: 307 total cpu time spent up to now is 102.1 secs Computing kpt #: 308 total cpu time spent up to now is 102.4 secs Computing kpt #: 309 total cpu time spent up to now is 102.8 secs Computing kpt #: 310 total cpu time spent up to now is 103.1 secs Computing kpt #: 311 total cpu time spent up to now is 103.5 secs Computing kpt #: 312 total cpu time spent up to now is 103.9 secs Computing kpt #: 313 total cpu time spent up to now is 104.2 secs Computing kpt #: 314 total cpu time spent up to now is 104.6 secs Computing kpt #: 315 total cpu time spent up to now is 104.9 secs Computing kpt #: 316 total cpu time spent up to now is 105.3 secs Computing kpt #: 317 total cpu time spent up to now is 105.6 secs Computing kpt #: 318 total cpu time spent up to now is 105.9 secs Computing kpt #: 319 total cpu time spent up to now is 106.3 secs Computing kpt #: 320 total cpu time spent up to now is 106.6 secs Computing kpt #: 321 total cpu time spent up to now is 106.9 secs Computing kpt #: 322 total cpu time spent up to now is 107.2 secs Computing kpt #: 323 total cpu time spent up to now is 107.6 secs Computing kpt #: 324 total cpu time spent up to now is 107.9 secs Computing kpt #: 325 total cpu time spent up to now is 108.2 secs Computing kpt #: 326 total cpu time spent up to now is 108.5 secs Computing kpt #: 327 total cpu time spent up to now is 108.9 secs Computing kpt #: 328 total cpu time spent up to now is 109.2 secs Computing kpt #: 329 total cpu time spent up to now is 109.5 secs Computing kpt #: 330 total cpu time spent up to now is 109.8 secs Computing kpt #: 331 total cpu time spent up to now is 110.1 secs Computing kpt #: 332 total cpu time spent up to now is 110.4 secs ethr = 3.57E-08, avg # of iterations = 24.0 total cpu time spent up to now is 110.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5135 PWs) bands (ev): -11.6497 -11.6497 -11.1076 -11.1076 -9.9968 -9.9968 -8.9613 -8.9613 -2.9646 -2.9646 -1.3813 -1.3813 -0.5800 -0.5800 -0.4349 -0.4349 0.2550 0.2550 0.2936 0.2936 0.4795 0.4795 0.9495 0.9495 1.5199 1.5199 1.7534 1.7534 2.5215 2.5215 3.7938 3.7938 6.3127 6.3127 6.8301 6.8301 k = 0.0071 0.0134-0.0000 ( 5123 PWs) bands (ev): -11.6492 -11.6492 -11.1075 -11.1075 -9.9963 -9.9963 -8.9619 -8.9619 -2.9644 -2.9644 -1.3839 -1.3839 -0.5829 -0.5829 -0.4353 -0.4353 0.2353 0.2353 0.3126 0.3126 0.4766 0.4766 0.9520 0.9520 1.5215 1.5215 1.7527 1.7527 2.5215 2.5215 3.7919 3.7919 6.3152 6.3152 6.8341 6.8341 k = 0.0142 0.0268-0.0000 ( 5117 PWs) bands (ev): -11.6476 -11.6476 -11.1073 -11.1073 -9.9948 -9.9948 -8.9635 -8.9635 -2.9636 -2.9636 -1.3918 -1.3918 -0.5916 -0.5916 -0.4364 -0.4364 0.2037 0.2037 0.3417 0.3417 0.4689 0.4689 0.9592 0.9592 1.5259 1.5259 1.7506 1.7506 2.5219 2.5219 3.7865 3.7865 6.3227 6.3227 6.8459 6.8459 k = 0.0214 0.0402-0.0000 ( 5115 PWs) bands (ev): -11.6450 -11.6450 -11.1069 -11.1069 -9.9924 -9.9924 -8.9662 -8.9662 -2.9623 -2.9623 -1.4050 -1.4050 -0.6054 -0.6054 -0.4382 -0.4382 0.1708 0.1708 0.3686 0.3686 0.4588 0.4588 0.9702 0.9702 1.5324 1.5324 1.7473 1.7473 2.5230 2.5230 3.7779 3.7779 6.3350 6.3350 6.8655 6.8655 k = 0.0285 0.0537-0.0000 ( 5117 PWs) bands (ev): -11.6414 -11.6414 -11.1064 -11.1064 -9.9890 -9.9890 -8.9700 -8.9700 -2.9605 -2.9605 -1.4234 -1.4234 -0.6238 -0.6238 -0.4408 -0.4408 0.1378 0.1378 0.3864 0.3864 0.4530 0.4530 0.9840 0.9840 1.5397 1.5397 1.7426 1.7426 2.5257 2.5257 3.7663 3.7663 6.3520 6.3520 6.8924 6.8924 k = 0.0356 0.0671-0.0000 ( 5117 PWs) bands (ev): -11.6368 -11.6368 -11.1058 -11.1058 -9.9847 -9.9847 -8.9749 -8.9749 -2.9582 -2.9582 -1.4469 -1.4469 -0.6460 -0.6460 -0.4444 -0.4444 0.1051 0.1051 0.3863 0.3863 0.4609 0.4609 0.9995 0.9995 1.5463 1.5463 1.7365 1.7365 2.5309 2.5309 3.7525 3.7525 6.3735 6.3735 6.9263 6.9263 k = 0.0427 0.0805-0.0000 ( 5121 PWs) bands (ev): -11.6312 -11.6312 -11.1051 -11.1051 -9.9794 -9.9794 -8.9808 -8.9808 -2.9556 -2.9556 -1.4754 -1.4754 -0.6709 -0.6709 -0.4490 -0.4490 0.0732 0.0732 0.3726 0.3726 0.4786 0.4786 1.0157 1.0157 1.5507 1.5507 1.7290 1.7290 2.5397 2.5397 3.7370 3.7370 6.3994 6.3994 6.9667 6.9667 k = 0.0499 0.0939-0.0000 ( 5121 PWs) bands (ev): -11.6246 -11.6246 -11.1043 -11.1043 -9.9732 -9.9732 -8.9878 -8.9878 -2.9526 -2.9526 -1.5086 -1.5086 -0.6978 -0.6978 -0.4548 -0.4548 0.0423 0.0423 0.3541 0.3541 0.4976 0.4976 1.0319 1.0319 1.5516 1.5516 1.7196 1.7196 2.5532 2.5532 3.7207 3.7207 6.4293 6.4293 7.0132 7.0132 k = 0.0570 0.1073-0.0000 ( 5119 PWs) bands (ev): -11.6170 -11.6170 -11.1034 -11.1034 -9.9661 -9.9661 -8.9958 -8.9958 -2.9493 -2.9493 -1.5463 -1.5463 -0.7259 -0.7259 -0.4618 -0.4618 0.0129 0.0129 0.3343 0.3343 0.5146 0.5146 1.0475 1.0475 1.5479 1.5479 1.7079 1.7079 2.5722 2.5722 3.7042 3.7042 6.4630 6.4630 7.0654 7.0654 k = 0.0641 0.1207-0.0000 ( 5115 PWs) bands (ev): -11.6085 -11.6085 -11.1025 -11.1025 -9.9580 -9.9580 -9.0048 -9.0048 -2.9458 -2.9458 -1.5881 -1.5881 -0.7545 -0.7545 -0.4701 -0.4701 -0.0144 -0.0144 0.3144 0.3144 0.5284 0.5284 1.0618 1.0618 1.5392 1.5392 1.6935 1.6935 2.5974 2.5974 3.6882 3.6882 6.5004 6.5004 7.1227 7.1227 k = 0.0712 0.1341-0.0000 ( 5109 PWs) bands (ev): -11.5991 -11.5991 -11.1016 -11.1016 -9.9491 -9.9491 -9.0148 -9.0148 -2.9421 -2.9421 -1.6336 -1.6336 -0.7831 -0.7831 -0.4798 -0.4798 -0.0393 -0.0393 0.2948 0.2948 0.5385 0.5385 1.0744 1.0744 1.5256 1.5256 1.6759 1.6759 2.6288 2.6288 3.6735 3.6735 6.5410 6.5410 7.1848 7.1848 k = 0.0783 0.1475-0.0000 ( 5103 PWs) bands (ev): -11.5889 -11.5889 -11.1008 -11.1008 -9.9393 -9.9393 -9.0257 -9.0257 -2.9383 -2.9383 -1.6822 -1.6822 -0.8112 -0.8112 -0.4907 -0.4907 -0.0615 -0.0615 0.2754 0.2754 0.5446 0.5446 1.0847 1.0847 1.5071 1.5071 1.6551 1.6551 2.6660 2.6660 3.6606 3.6606 6.5848 6.5848 7.2512 7.2512 k = 0.0855 0.1610-0.0000 ( 5103 PWs) bands (ev): -11.5778 -11.5778 -11.1000 -11.1000 -9.9287 -9.9287 -9.0376 -9.0376 -2.9345 -2.9345 -1.7335 -1.7335 -0.8385 -0.8385 -0.5025 -0.5025 -0.0806 -0.0806 0.2564 0.2564 0.5468 0.5468 1.0923 1.0923 1.4843 1.4843 1.6313 1.6313 2.7085 2.7085 3.6501 3.6501 6.6314 6.6314 7.3216 7.3216 k = 0.0926 0.1744-0.0000 ( 5105 PWs) bands (ev): -11.5659 -11.5659 -11.0993 -11.0993 -9.9172 -9.9172 -9.0503 -9.0503 -2.9308 -2.9308 -1.7869 -1.7869 -0.8647 -0.8647 -0.5151 -0.5151 -0.0968 -0.0968 0.2374 0.2374 0.5449 0.5449 1.0967 1.0967 1.4576 1.4576 1.6049 1.6049 2.7554 2.7554 3.6423 3.6423 6.6808 6.6808 7.3955 7.3955 k = 0.0997 0.1878-0.0000 ( 5109 PWs) bands (ev): -11.5532 -11.5532 -11.0987 -11.0987 -9.9050 -9.9050 -9.0640 -9.0640 -2.9272 -2.9272 -1.8419 -1.8419 -0.8896 -0.8896 -0.5280 -0.5280 -0.1100 -0.1100 0.2185 0.2185 0.5391 0.5391 1.0975 1.0975 1.4280 1.4280 1.5763 1.5763 2.8058 2.8058 3.6373 3.6373 6.7328 6.7328 7.4727 7.4727 k = 0.1068 0.2012-0.0000 ( 5109 PWs) bands (ev): -11.5399 -11.5399 -11.0983 -11.0983 -9.8919 -9.8919 -9.0784 -9.0784 -2.9238 -2.9238 -1.8979 -1.8979 -0.9128 -0.9128 -0.5407 -0.5407 -0.1207 -0.1207 0.1994 0.1994 0.5295 0.5295 1.0940 1.0940 1.3964 1.3964 1.5459 1.5459 2.8589 2.8589 3.6353 3.6353 6.7872 6.7872 7.5528 7.5528 k = 0.1140 0.2146-0.0000 ( 5103 PWs) bands (ev): -11.5258 -11.5258 -11.0982 -11.0982 -9.8781 -9.8781 -9.0936 -9.0936 -2.9206 -2.9206 -1.9545 -1.9545 -0.9343 -0.9343 -0.5530 -0.5530 -0.1290 -0.1290 0.1800 0.1800 0.5161 0.5161 1.0855 1.0855 1.3642 1.3642 1.5143 1.5143 2.9137 2.9137 3.6363 3.6363 6.8439 6.8439 7.6354 7.6354 k = 0.1211 0.2280-0.0000 ( 5109 PWs) bands (ev): -11.5112 -11.5112 -11.0983 -11.0983 -9.8635 -9.8635 -9.1096 -9.1096 -2.9176 -2.9176 -2.0113 -2.0113 -0.9538 -0.9538 -0.5647 -0.5647 -0.1352 -0.1352 0.1602 0.1602 0.4991 0.4991 1.0712 1.0712 1.3331 1.3331 1.4815 1.4815 2.9696 2.9696 3.6399 3.6399 6.9028 6.9028 7.7202 7.7202 k = 0.1282 0.2414-0.0000 ( 5105 PWs) bands (ev): -11.4960 -11.4960 -11.0988 -11.0988 -9.8483 -9.8483 -9.1262 -9.1262 -2.9149 -2.9149 -2.0677 -2.0677 -0.9710 -0.9710 -0.5753 -0.5753 -0.1397 -0.1397 0.1401 0.1401 0.4789 0.4789 1.0500 1.0500 1.3048 1.3048 1.4479 1.4479 3.0258 3.0258 3.6460 3.6460 6.9638 6.9638 7.8068 7.8068 k = 0.1353 0.2548-0.0000 ( 5097 PWs) bands (ev): -11.4803 -11.4803 -11.0996 -11.0996 -9.8323 -9.8323 -9.1435 -9.1435 -2.9125 -2.9125 -2.1236 -2.1236 -0.9858 -0.9858 -0.5851 -0.5851 -0.1426 -0.1426 0.1194 0.1194 0.4556 0.4556 1.0215 1.0215 1.2807 1.2807 1.4137 1.4137 3.0819 3.0819 3.6542 3.6542 7.0269 7.0269 7.8950 7.8950 k = 0.1424 0.2683-0.0000 ( 5089 PWs) bands (ev): -11.4641 -11.4641 -11.1008 -11.1008 -9.8157 -9.8157 -9.1614 -9.1614 -2.9103 -2.9103 -2.1784 -2.1784 -0.9980 -0.9980 -0.5938 -0.5938 -0.1442 -0.1442 0.0982 0.0982 0.4298 0.4298 0.9858 0.9858 1.2613 1.2613 1.3790 1.3790 3.1373 3.1373 3.6640 3.6640 7.0920 7.0920 7.9843 7.9843 k = 0.1496 0.2817-0.0000 ( 5097 PWs) bands (ev): -11.4475 -11.4475 -11.1024 -11.1024 -9.7985 -9.7985 -9.1798 -9.1798 -2.9082 -2.9082 -2.2320 -2.2320 -1.0076 -1.0076 -0.6018 -0.6018 -0.1447 -0.1447 0.0765 0.0765 0.4017 0.4017 0.9438 0.9438 1.2461 1.2461 1.3442 1.3442 3.1915 3.1915 3.6749 3.6749 7.1591 7.1591 8.0708 8.0708 k = 0.1567 0.2951-0.0000 ( 5099 PWs) bands (ev): -11.4307 -11.4307 -11.1046 -11.1046 -9.7807 -9.7807 -9.1987 -9.1987 -2.9061 -2.9061 -2.2840 -2.2840 -1.0143 -1.0143 -0.6092 -0.6092 -0.1439 -0.1439 0.0544 0.0544 0.3720 0.3720 0.8970 0.8970 1.2342 1.2342 1.3097 1.3097 3.2442 3.2442 3.6866 3.6866 7.2280 7.2280 8.0254 8.0254 k = 0.1638 0.3085-0.0000 ( 5105 PWs) bands (ev): -11.4135 -11.4135 -11.1073 -11.1073 -9.7623 -9.7623 -9.2181 -9.2181 -2.9040 -2.9040 -2.3342 -2.3342 -1.0183 -1.0183 -0.6164 -0.6164 -0.1421 -0.1421 0.0320 0.0320 0.3412 0.3412 0.8465 0.8465 1.2235 1.2235 1.2768 1.2768 3.2951 3.2951 3.6985 3.6985 7.2989 7.2989 7.9755 7.9755 k = 0.1709 0.3219-0.0000 ( 5094 PWs) bands (ev): -11.3962 -11.3962 -11.1105 -11.1105 -9.7434 -9.7434 -9.2379 -9.2379 -2.9017 -2.9017 -2.3825 -2.3825 -1.0195 -1.0195 -0.6238 -0.6238 -0.1392 -0.1392 0.0094 0.0094 0.3099 0.3099 0.7936 0.7936 1.2095 1.2095 1.2494 1.2494 3.3438 3.3438 3.7102 3.7102 7.3715 7.3715 7.9304 7.9304 k = 0.1780 0.3353-0.0000 ( 5098 PWs) bands (ev): -11.3788 -11.3788 -11.1143 -11.1143 -9.7239 -9.7239 -9.2580 -9.2580 -2.8991 -2.8991 -2.4287 -2.4287 -1.0180 -1.0180 -0.6319 -0.6319 -0.1353 -0.1353 -0.0131 -0.0131 0.2789 0.2789 0.7392 0.7392 1.1851 1.1851 1.2345 1.2345 3.3902 3.3902 3.7212 3.7212 7.4460 7.4460 7.8900 7.8900 k = 0.1852 0.3487-0.0000 ( 5086 PWs) bands (ev): -11.3613 -11.3613 -11.1187 -11.1187 -9.7040 -9.7040 -9.2783 -9.2783 -2.8959 -2.8959 -2.4725 -2.4725 -1.0140 -1.0140 -0.6411 -0.6411 -0.1309 -0.1309 -0.0350 -0.0350 0.2486 0.2486 0.6839 0.6839 1.1532 1.1532 1.2287 1.2287 3.4340 3.4340 3.7311 3.7311 7.5222 7.5222 7.8546 7.8546 k = 0.1923 0.3621-0.0000 ( 5080 PWs) bands (ev): -11.3438 -11.3438 -11.1238 -11.1238 -9.6836 -9.6836 -9.2989 -9.2989 -2.8920 -2.8920 -2.5140 -2.5140 -1.0078 -1.0078 -0.6518 -0.6518 -0.1272 -0.1272 -0.0547 -0.0547 0.2200 0.2200 0.6285 0.6285 1.1189 1.1189 1.2268 1.2268 3.4750 3.4750 3.7396 3.7396 7.6001 7.6001 7.8239 7.8239 k = 0.1994 0.3756-0.0000 ( 5088 PWs) bands (ev): -11.3264 -11.3264 -11.1296 -11.1296 -9.6628 -9.6628 -9.3197 -9.3197 -2.8871 -2.8871 -2.5529 -2.5529 -0.9996 -0.9996 -0.6644 -0.6644 -0.1278 -0.1278 -0.0689 -0.0689 0.1938 0.1938 0.5733 0.5733 1.0840 1.0840 1.2270 1.2270 3.5131 3.5131 3.7463 3.7463 7.6796 7.6796 7.7981 7.7981 k = 0.2065 0.3890-0.0000 ( 5084 PWs) bands (ev): -11.3091 -11.3091 -11.1360 -11.1360 -9.6415 -9.6415 -9.3406 -9.3406 -2.8811 -2.8811 -2.5893 -2.5893 -0.9898 -0.9898 -0.6791 -0.6791 -0.1374 -0.1374 -0.0730 -0.0730 0.1711 0.1711 0.5190 0.5190 1.0490 1.0490 1.2286 1.2286 3.5480 3.5480 3.7508 3.7508 7.7600 7.7600 7.7776 7.7776 k = 0.2137 0.4024-0.0000 ( 5094 PWs) bands (ev): -11.2921 -11.2921 -11.1431 -11.1431 -9.6199 -9.6199 -9.3616 -9.3616 -2.8738 -2.8738 -2.6230 -2.6230 -0.9789 -0.9789 -0.6960 -0.6960 -0.1550 -0.1550 -0.0691 -0.0691 0.1532 0.1532 0.4660 0.4660 1.0142 1.0142 1.2312 1.2312 3.5798 3.5798 3.7530 3.7530 7.7604 7.7604 7.8430 7.8430 k = 0.2208 0.4158-0.0000 ( 5090 PWs) bands (ev): -11.2753 -11.2753 -11.1509 -11.1509 -9.5980 -9.5980 -9.3827 -9.3827 -2.8650 -2.8650 -2.6541 -2.6541 -0.9673 -0.9673 -0.7150 -0.7150 -0.1760 -0.1760 -0.0631 -0.0631 0.1418 0.1418 0.4148 0.4148 0.9798 0.9798 1.2348 1.2348 3.6082 3.6082 3.7526 3.7526 7.7487 7.7487 7.9245 7.9245 k = 0.2279 0.4292-0.0000 ( 5086 PWs) bands (ev): -11.2589 -11.2589 -11.1594 -11.1594 -9.5757 -9.5757 -9.4037 -9.4037 -2.8545 -2.8545 -2.6825 -2.6825 -0.9558 -0.9558 -0.7359 -0.7359 -0.1980 -0.1980 -0.0592 -0.0592 0.1391 0.1391 0.3659 0.3659 0.9459 0.9459 1.2391 1.2391 3.6333 3.6333 3.7493 3.7493 7.7414 7.7414 7.9520 7.9520 k = 0.2350 0.4426-0.0000 ( 5084 PWs) bands (ev): -11.2429 -11.2429 -11.1686 -11.1686 -9.5532 -9.5532 -9.4247 -9.4247 -2.8421 -2.8421 -2.7082 -2.7082 -0.9449 -0.9449 -0.7584 -0.7584 -0.2198 -0.2198 -0.0600 -0.0600 0.1463 0.1463 0.3199 0.3199 0.9126 0.9126 1.2441 1.2441 3.6549 3.6549 3.7431 3.7431 7.7384 7.7384 7.9519 7.9519 k = 0.2421 0.4560-0.0000 ( 5086 PWs) bands (ev): -11.2273 -11.2273 -11.1784 -11.1784 -9.5304 -9.5304 -9.4456 -9.4456 -2.8276 -2.8276 -2.7313 -2.7313 -0.9355 -0.9355 -0.7819 -0.7819 -0.2408 -0.2408 -0.0660 -0.0660 0.1631 0.1631 0.2776 0.2776 0.8801 0.8801 1.2497 1.2497 3.6730 3.6730 3.7337 3.7337 7.7396 7.7396 7.9559 7.9559 k = 0.2493 0.4694-0.0000 ( 5094 PWs) bands (ev): -11.2123 -11.2123 -11.1888 -11.1888 -9.5073 -9.5073 -9.4663 -9.4663 -2.8110 -2.8110 -2.7519 -2.7519 -0.9286 -0.9286 -0.8058 -0.8058 -0.2605 -0.2605 -0.0764 -0.0764 0.1862 0.1862 0.2415 0.2415 0.8486 0.8486 1.2558 1.2558 3.6877 3.6877 3.7212 3.7212 7.7448 7.7448 7.9644 7.9644 k = 0.2564 0.4829-0.0000 ( 5092 PWs) bands (ev): -11.1999 -11.1999 -11.1978 -11.1978 -9.4869 -9.4869 -9.4841 -9.4841 -2.7922 -2.7922 -2.7698 -2.7698 -0.9251 -0.9251 -0.8294 -0.8294 -0.2785 -0.2785 -0.0900 -0.0900 0.1924 0.1924 0.2336 0.2336 0.8181 0.8181 1.2623 1.2623 3.6985 3.6985 3.7058 3.7058 7.7538 7.7538 7.9775 7.9775 k = 0.2635 0.4963-0.0000 ( 5088 PWs) bands (ev): -11.2115 -11.2115 -11.1839 -11.1839 -9.5074 -9.5074 -9.4608 -9.4608 -2.7859 -2.7859 -2.7704 -2.7704 -0.9264 -0.9264 -0.8514 -0.8514 -0.2947 -0.2947 -0.1059 -0.1059 0.1684 0.1684 0.2660 0.2660 0.7891 0.7891 1.2692 1.2692 3.6858 3.6858 3.7072 3.7072 7.7663 7.7663 7.9952 7.9952 k = 0.2706 0.5097-0.0000 ( 5092 PWs) bands (ev): -11.2237 -11.2237 -11.1707 -11.1707 -9.5275 -9.5275 -9.4373 -9.4373 -2.7990 -2.7990 -2.7468 -2.7468 -0.9338 -0.9338 -0.8705 -0.8705 -0.3093 -0.3093 -0.1233 -0.1233 0.1455 0.1455 0.3069 0.3069 0.7617 0.7617 1.2764 1.2764 3.6634 3.6634 3.7118 3.7118 7.7820 7.7820 8.0174 8.0174 k = 0.2778 0.5231-0.0000 ( 5098 PWs) bands (ev): -11.2363 -11.2363 -11.1581 -11.1581 -9.5475 -9.5475 -9.4138 -9.4138 -2.8102 -2.8102 -2.7204 -2.7204 -0.9475 -0.9475 -0.8865 -0.8865 -0.3224 -0.3224 -0.1418 -0.1418 0.1277 0.1277 0.3515 0.3515 0.7363 0.7363 1.2838 1.2838 3.6375 3.6375 3.7132 3.7132 7.8005 7.8005 8.0440 8.0440 k = 0.2849 0.5365-0.0000 ( 5094 PWs) bands (ev): -11.2494 -11.2494 -11.1462 -11.1462 -9.5671 -9.5671 -9.3902 -9.3902 -2.8194 -2.8194 -2.6915 -2.6915 -0.9658 -0.9658 -0.9006 -0.9006 -0.3344 -0.3344 -0.1608 -0.1608 0.1154 0.1154 0.3983 0.3983 0.7137 0.7137 1.2915 1.2915 3.6083 3.6083 3.7117 3.7117 7.8215 7.8215 8.0749 8.0749 k = 0.2920 0.5499-0.0000 ( 5094 PWs) bands (ev): -11.2628 -11.2628 -11.1350 -11.1350 -9.5865 -9.5865 -9.3667 -9.3667 -2.8268 -2.8268 -2.6600 -2.6600 -0.9865 -0.9865 -0.9146 -0.9146 -0.3457 -0.3457 -0.1799 -0.1799 0.1084 0.1084 0.4462 0.4462 0.6946 0.6946 1.2993 1.2993 3.5758 3.5758 3.7074 3.7074 7.8444 7.8444 8.1099 8.1099 k = 0.2991 0.5633-0.0000 ( 5100 PWs) bands (ev): -11.2766 -11.2766 -11.1245 -11.1245 -9.6055 -9.6055 -9.3432 -9.3432 -2.8325 -2.8325 -2.6258 -2.6258 -1.0079 -1.0079 -0.9293 -0.9293 -0.3565 -0.3565 -0.1986 -0.1986 0.1059 0.1059 0.4935 0.4935 0.6807 0.6807 1.3073 1.3073 3.5402 3.5402 3.7006 3.7006 7.8687 7.8687 8.1489 8.1489 k = 0.3062 0.5767-0.0000 ( 5096 PWs) bands (ev): -11.2907 -11.2907 -11.1148 -11.1148 -9.6242 -9.6242 -9.3198 -9.3198 -2.8367 -2.8367 -2.5891 -2.5891 -1.0293 -1.0293 -0.9450 -0.9450 -0.3671 -0.3671 -0.2167 -0.2167 0.1068 0.1068 0.5365 0.5365 0.6757 0.6757 1.3155 1.3155 3.5015 3.5015 3.6914 3.6914 7.8937 7.8937 8.1919 8.1919 k = 0.3134 0.5902-0.0000 ( 5096 PWs) bands (ev): -11.3050 -11.3050 -11.1058 -11.1058 -9.6424 -9.6424 -9.2966 -9.2966 -2.8397 -2.8397 -2.5499 -2.5499 -1.0505 -1.0505 -0.9610 -0.9610 -0.3772 -0.3772 -0.2339 -0.2339 0.1099 0.1099 0.5686 0.5686 0.6862 0.6862 1.3238 1.3238 3.4599 3.4599 3.6803 3.6803 7.9186 7.9186 8.2386 8.2386 k = 0.3205 0.6036-0.0000 ( 5102 PWs) bands (ev): -11.3194 -11.3194 -11.0975 -11.0975 -9.6603 -9.6603 -9.2737 -9.2737 -2.8416 -2.8416 -2.5082 -2.5082 -1.0715 -1.0715 -0.9768 -0.9768 -0.3867 -0.3867 -0.2501 -0.2501 0.1138 0.1138 0.5857 0.5857 0.7166 0.7166 1.3322 1.3322 3.4156 3.4156 3.6675 3.6675 7.9426 7.9426 8.2889 8.2889 k = 0.3205 0.6036-0.0000 ( 5102 PWs) bands (ev): -11.3194 -11.3194 -11.0975 -11.0975 -9.6603 -9.6603 -9.2737 -9.2737 -2.8416 -2.8416 -2.5082 -2.5082 -1.0715 -1.0715 -0.9768 -0.9768 -0.3867 -0.3867 -0.2501 -0.2501 0.1138 0.1138 0.5857 0.5857 0.7166 0.7166 1.3322 1.3322 3.4156 3.4156 3.6675 3.6675 7.9426 7.9426 8.2889 8.2889 k = 0.3052 0.6036-0.0000 ( 5095 PWs) bands (ev): -11.3126 -11.3126 -11.1013 -11.1013 -9.6520 -9.6520 -9.2844 -9.2844 -2.8409 -2.8409 -2.5281 -2.5281 -1.0614 -1.0614 -0.9692 -0.9692 -0.3822 -0.3822 -0.2418 -0.2418 0.1122 0.1122 0.5793 0.5793 0.7009 0.7009 1.3281 1.3281 3.4368 3.4368 3.6738 3.6738 7.9281 7.9281 8.2554 8.2554 k = 0.2900 0.6036-0.0000 ( 5096 PWs) bands (ev): -11.3061 -11.3061 -11.1054 -11.1054 -9.6438 -9.6438 -9.2952 -9.2952 -2.8403 -2.8403 -2.5474 -2.5474 -1.0511 -1.0511 -0.9609 -0.9609 -0.3772 -0.3772 -0.2319 -0.2319 0.1109 0.1109 0.5696 0.5696 0.6913 0.6913 1.3238 1.3238 3.4574 3.4574 3.6799 3.6799 7.9058 7.9058 8.2049 8.2049 k = 0.2747 0.6036-0.0000 ( 5110 PWs) bands (ev): -11.2997 -11.2997 -11.1096 -11.1096 -9.6356 -9.6356 -9.3060 -9.3060 -2.8397 -2.8397 -2.5660 -2.5660 -1.0406 -1.0406 -0.9520 -0.9520 -0.3714 -0.3714 -0.2205 -0.2205 0.1098 0.1098 0.5558 0.5558 0.6887 0.6887 1.3191 1.3191 3.4774 3.4774 3.6858 3.6858 7.8754 7.8754 8.1398 8.1398 k = 0.2594 0.6036-0.0000 ( 5106 PWs) bands (ev): -11.2934 -11.2934 -11.1140 -11.1140 -9.6275 -9.6275 -9.3168 -9.3168 -2.8390 -2.8390 -2.5841 -2.5841 -1.0302 -1.0302 -0.9427 -0.9427 -0.3648 -0.3648 -0.2080 -0.2080 0.1091 0.1091 0.5382 0.5382 0.6926 0.6926 1.3139 1.3139 3.4967 3.4967 3.6914 3.6914 7.8367 7.8367 8.0637 8.0637 k = 0.2442 0.6036-0.0000 ( 5106 PWs) bands (ev): -11.2873 -11.2873 -11.1185 -11.1185 -9.6195 -9.6195 -9.3275 -9.3275 -2.8383 -2.8383 -2.6014 -2.6014 -1.0200 -1.0200 -0.9332 -0.9332 -0.3570 -0.3570 -0.1945 -0.1945 0.1086 0.1086 0.5180 0.5180 0.7017 0.7017 1.3081 1.3081 3.5153 3.5153 3.6967 3.6967 7.7904 7.7904 7.9802 7.9802 k = 0.2289 0.6036-0.0000 ( 5098 PWs) bands (ev): -11.2814 -11.2814 -11.1232 -11.1232 -9.6114 -9.6114 -9.3382 -9.3382 -2.8375 -2.8375 -2.6182 -2.6182 -1.0101 -1.0101 -0.9238 -0.9238 -0.3480 -0.3480 -0.1804 -0.1804 0.1084 0.1084 0.4964 0.4964 0.7149 0.7149 1.3016 1.3016 3.5333 3.5333 3.7016 3.7016 7.7374 7.7374 7.8926 7.8926 k = 0.2137 0.6036-0.0000 ( 5100 PWs) bands (ev): -11.2755 -11.2755 -11.1279 -11.1279 -9.6034 -9.6034 -9.3489 -9.3489 -2.8365 -2.8365 -2.6343 -2.6343 -1.0005 -1.0005 -0.9146 -0.9146 -0.3376 -0.3376 -0.1660 -0.1660 0.1086 0.1086 0.4740 0.4740 0.7313 0.7313 1.2942 1.2942 3.5505 3.5505 3.7062 3.7062 7.6791 7.6791 7.8036 7.8036 k = 0.1984 0.6036-0.0000 ( 5104 PWs) bands (ev): -11.2698 -11.2698 -11.1328 -11.1328 -9.5954 -9.5954 -9.3595 -9.3595 -2.8354 -2.8354 -2.6497 -2.6497 -0.9912 -0.9912 -0.9060 -0.9060 -0.3257 -0.3257 -0.1516 -0.1516 0.1092 0.1092 0.4514 0.4514 0.7501 0.7501 1.2859 1.2859 3.5669 3.5669 3.7103 3.7103 7.6173 7.6173 7.7152 7.7152 k = 0.1831 0.6036-0.0000 ( 5100 PWs) bands (ev): -11.2641 -11.2641 -11.1378 -11.1378 -9.5874 -9.5874 -9.3700 -9.3700 -2.8341 -2.8341 -2.6645 -2.6645 -0.9823 -0.9823 -0.8982 -0.8982 -0.3123 -0.3123 -0.1376 -0.1376 0.1102 0.1102 0.4288 0.4288 0.7710 0.7710 1.2766 1.2766 3.5827 3.5827 3.7139 3.7139 7.5534 7.5534 7.6292 7.6292 k = 0.1679 0.6036-0.0000 ( 5100 PWs) bands (ev): -11.2586 -11.2586 -11.1428 -11.1428 -9.5794 -9.5794 -9.3804 -9.3804 -2.8326 -2.8326 -2.6787 -2.6787 -0.9736 -0.9736 -0.8915 -0.8915 -0.2974 -0.2974 -0.1242 -0.1242 0.1120 0.1120 0.4064 0.4064 0.7936 0.7936 1.2662 1.2662 3.5976 3.5976 3.7170 3.7170 7.4891 7.4891 7.5467 7.5467 k = 0.1526 0.6036-0.0000 ( 5096 PWs) bands (ev): -11.2531 -11.2531 -11.1479 -11.1479 -9.5713 -9.5713 -9.3907 -9.3907 -2.8308 -2.8308 -2.6921 -2.6921 -0.9651 -0.9651 -0.8859 -0.8859 -0.2812 -0.2812 -0.1119 -0.1119 0.1144 0.1144 0.3844 0.3844 0.8174 0.8174 1.2545 1.2545 3.6118 3.6118 3.7196 3.7196 7.4259 7.4259 7.4689 7.4689 k = 0.1374 0.6036-0.0000 ( 5093 PWs) bands (ev): -11.2477 -11.2477 -11.1531 -11.1531 -9.5632 -9.5632 -9.4009 -9.4009 -2.8287 -2.8287 -2.7049 -2.7049 -0.9569 -0.9569 -0.8816 -0.8816 -0.2637 -0.2637 -0.1010 -0.1010 0.1177 0.1177 0.3628 0.3628 0.8422 0.8422 1.2417 1.2417 3.6252 3.6252 3.7216 3.7216 7.3651 7.3651 7.3965 7.3965 k = 0.1221 0.6036-0.0000 ( 5084 PWs) bands (ev): -11.2423 -11.2423 -11.1583 -11.1583 -9.5551 -9.5551 -9.4110 -9.4110 -2.8262 -2.8262 -2.7171 -2.7171 -0.9489 -0.9489 -0.8786 -0.8786 -0.2454 -0.2454 -0.0919 -0.0919 0.1219 0.1219 0.3418 0.3418 0.8677 0.8677 1.2276 1.2276 3.6377 3.6377 3.7229 3.7229 7.3078 7.3078 7.3302 7.3302 k = 0.1068 0.6036-0.0000 ( 5089 PWs) bands (ev): -11.2370 -11.2370 -11.1635 -11.1635 -9.5469 -9.5469 -9.4209 -9.4209 -2.8234 -2.8234 -2.7285 -2.7285 -0.9411 -0.9411 -0.8769 -0.8769 -0.2265 -0.2265 -0.0848 -0.0848 0.1273 0.1273 0.3214 0.3214 0.8937 0.8937 1.2123 1.2123 3.6495 3.6495 3.7236 3.7236 7.2550 7.2550 7.2706 7.2706 k = 0.0916 0.6036-0.0000 ( 5083 PWs) bands (ev): -11.2317 -11.2317 -11.1687 -11.1687 -9.5386 -9.5386 -9.4307 -9.4307 -2.8202 -2.8202 -2.7393 -2.7393 -0.9336 -0.9336 -0.8765 -0.8765 -0.2073 -0.2073 -0.0802 -0.0802 0.1339 0.1339 0.3017 0.3017 0.9199 0.9199 1.1957 1.1957 3.6603 3.6603 3.7236 3.7236 7.2075 7.2075 7.2181 7.2181 k = 0.0763 0.6036-0.0000 ( 5089 PWs) bands (ev): -11.2265 -11.2265 -11.1740 -11.1740 -9.5303 -9.5303 -9.4404 -9.4404 -2.8165 -2.8165 -2.7494 -2.7494 -0.9263 -0.9263 -0.8772 -0.8772 -0.1882 -0.1882 -0.0780 -0.0780 0.1418 0.1418 0.2826 0.2826 0.9462 0.9462 1.1778 1.1778 3.6703 3.6703 3.7228 3.7228 7.1662 7.1662 7.1731 7.1731 k = 0.0610 0.6036-0.0000 ( 5089 PWs) bands (ev): -11.2212 -11.2212 -11.1793 -11.1793 -9.5218 -9.5218 -9.4500 -9.4500 -2.8123 -2.8123 -2.7589 -2.7589 -0.9192 -0.9192 -0.8789 -0.8789 -0.1696 -0.1696 -0.0786 -0.0786 0.1510 0.1510 0.2643 0.2643 0.9722 0.9722 1.1588 1.1588 3.6795 3.6795 3.7214 3.7214 7.1316 7.1316 7.1359 7.1359 k = 0.0458 0.6036-0.0000 ( 5084 PWs) bands (ev): -11.2160 -11.2160 -11.1845 -11.1845 -9.5133 -9.5133 -9.4594 -9.4594 -2.8077 -2.8077 -2.7677 -2.7677 -0.9124 -0.9124 -0.8817 -0.8817 -0.1519 -0.1519 -0.0819 -0.0819 0.1614 0.1614 0.2468 0.2468 0.9980 0.9980 1.1387 1.1387 3.6878 3.6878 3.7191 3.7191 7.1042 7.1042 7.1068 7.1068 k = 0.0305 0.6036-0.0000 ( 5084 PWs) bands (ev): -11.2107 -11.2107 -11.1898 -11.1898 -9.5046 -9.5046 -9.4687 -9.4687 -2.8025 -2.8025 -2.7759 -2.7759 -0.9060 -0.9060 -0.8852 -0.8852 -0.1354 -0.1354 -0.0879 -0.0879 0.1730 0.1730 0.2302 0.2302 1.0233 1.0233 1.1174 1.1174 3.6952 3.6952 3.7160 3.7160 7.0843 7.0843 7.0858 7.0858 k = 0.0153 0.6036-0.0000 ( 5090 PWs) bands (ev): -11.2055 -11.2055 -11.1950 -11.1950 -9.4958 -9.4958 -9.4779 -9.4779 -2.7967 -2.7967 -2.7834 -2.7834 -0.9001 -0.9001 -0.8896 -0.8896 -0.1204 -0.1204 -0.0965 -0.0965 0.1858 0.1858 0.2144 0.2144 1.0480 1.0480 1.0952 1.0952 3.7017 3.7017 3.7121 3.7121 7.0724 7.0724 7.0730 7.0730 k = 0.0000 0.6036-0.0000 ( 5088 PWs) bands (ev): -11.2003 -11.2003 -11.2003 -11.2003 -9.4869 -9.4869 -9.4869 -9.4869 -2.7904 -2.7904 -2.7904 -2.7904 -0.8945 -0.8945 -0.8945 -0.8945 -0.1074 -0.1074 -0.1074 -0.1074 0.1996 0.1996 0.1996 0.1996 1.0720 1.0720 1.0720 1.0720 3.7073 3.7073 3.7073 3.7073 7.0686 7.0686 7.0686 7.0686 k = 0.0000 0.6036-0.0000 ( 5088 PWs) bands (ev): -11.2003 -11.2003 -11.2003 -11.2003 -9.4869 -9.4869 -9.4869 -9.4869 -2.7904 -2.7904 -2.7904 -2.7904 -0.8945 -0.8945 -0.8945 -0.8945 -0.1074 -0.1074 -0.1074 -0.1074 0.1996 0.1996 0.1996 0.1996 1.0720 1.0720 1.0720 1.0720 3.7073 3.7073 3.7073 3.7073 7.0686 7.0686 7.0686 7.0686 k = 0.0000 0.6036 0.0149 ( 5092 PWs) bands (ev): -11.2003 -11.2003 -11.2003 -11.2003 -9.4869 -9.4869 -9.4869 -9.4869 -2.7890 -2.7890 -2.7886 -2.7886 -0.9034 -0.9034 -0.9014 -0.9014 -0.1130 -0.1130 -0.1123 -0.1123 0.2096 0.2096 0.2164 0.2164 1.0712 1.0712 1.0763 1.0763 3.7016 3.7016 3.7021 3.7021 7.0705 7.0705 7.0707 7.0707 k = 0.0000 0.6036 0.0298 ( 5086 PWs) bands (ev): -11.2003 -11.2003 -11.2002 -11.2002 -9.4870 -9.4870 -9.4870 -9.4870 -2.7845 -2.7845 -2.7837 -2.7837 -0.9271 -0.9271 -0.9235 -0.9235 -0.1265 -0.1265 -0.1248 -0.1248 0.2429 0.2429 0.2561 0.2561 1.0739 1.0739 1.0844 1.0844 3.6853 3.6853 3.6863 3.6863 7.0764 7.0764 7.0766 7.0766 k = 0.0000 0.6036 0.0447 ( 5088 PWs) bands (ev): -11.2002 -11.2002 -11.2002 -11.2002 -9.4871 -9.4871 -9.4871 -9.4871 -2.7769 -2.7769 -2.7758 -2.7758 -0.9638 -0.9638 -0.9589 -0.9589 -0.1425 -0.1425 -0.1398 -0.1398 0.2918 0.2918 0.3113 0.3113 1.0806 1.0806 1.0966 1.0966 3.6586 3.6586 3.6601 3.6601 7.0861 7.0861 7.0864 7.0864 k = 0.0000 0.6036 0.0596 ( 5092 PWs) bands (ev): -11.2002 -11.2002 -11.2002 -11.2002 -9.4872 -9.4872 -9.4872 -9.4872 -2.7665 -2.7665 -2.7649 -2.7649 -1.0106 -1.0106 -1.0049 -1.0049 -0.1575 -0.1575 -0.1541 -0.1541 0.3494 0.3494 0.3753 0.3753 1.0917 1.0917 1.1137 1.1137 3.6224 3.6224 3.6243 3.6243 7.0995 7.0995 7.1000 7.1000 k = 0.0000 0.6036 0.0745 ( 5092 PWs) bands (ev): -11.2002 -11.2002 -11.2002 -11.2002 -9.4873 -9.4873 -9.4873 -9.4873 -2.7533 -2.7533 -2.7513 -2.7513 -1.0647 -1.0647 -1.0588 -1.0588 -0.1702 -0.1702 -0.1663 -0.1663 0.4103 0.4103 0.4427 0.4427 1.1083 1.1083 1.1365 1.1365 3.5773 3.5773 3.5796 3.5796 7.1166 7.1166 7.1170 7.1170 k = 0.0000 0.6036 0.0894 ( 5100 PWs) bands (ev): -11.2002 -11.2002 -11.2001 -11.2001 -9.4875 -9.4875 -9.4875 -9.4875 -2.7377 -2.7377 -2.7353 -2.7353 -1.1235 -1.1235 -1.1175 -1.1175 -0.1804 -0.1804 -0.1762 -0.1762 0.4704 0.4704 0.5093 0.5093 1.1314 1.1314 1.1662 1.1662 3.5245 3.5245 3.5271 3.5271 7.1369 7.1369 7.1374 7.1374 k = 0.0000 0.6036 0.1043 ( 5104 PWs) bands (ev): -11.2001 -11.2001 -11.2001 -11.2001 -9.4876 -9.4876 -9.4876 -9.4876 -2.7200 -2.7200 -2.7172 -2.7172 -1.1845 -1.1845 -1.1788 -1.1788 -0.1883 -0.1883 -0.1840 -0.1840 0.5264 0.5264 0.5715 0.5715 1.1623 1.1623 1.2033 1.2033 3.4654 3.4654 3.4682 3.4682 7.1603 7.1603 7.1606 7.1606 k = 0.0000 0.6036 0.1192 ( 5106 PWs) bands (ev): -11.2001 -11.2001 -11.2000 -11.2000 -9.4878 -9.4878 -9.4878 -9.4878 -2.7006 -2.7006 -2.6975 -2.6975 -1.2456 -1.2456 -1.2403 -1.2403 -0.1944 -0.1944 -0.1901 -0.1901 0.5760 0.5760 0.6263 0.6263 1.2018 1.2018 1.2480 1.2480 3.4015 3.4015 3.4044 3.4044 7.1861 7.1861 7.1864 7.1864 k = 0.0000 0.6036 0.1341 ( 5104 PWs) bands (ev): -11.2000 -11.2000 -11.2000 -11.2000 -9.4880 -9.4880 -9.4879 -9.4879 -2.6803 -2.6803 -2.6767 -2.6767 -1.3050 -1.3050 -1.3002 -1.3002 -0.1990 -0.1990 -0.1949 -0.1949 0.6179 0.6180 0.6720 0.6720 1.2494 1.2494 1.2997 1.2997 3.3346 3.3346 3.3376 3.3376 7.2140 7.2140 7.2140 7.2140 k = 0.0000 0.6036 0.1490 ( 5104 PWs) bands (ev): -11.2000 -11.2000 -11.2000 -11.2000 -9.4881 -9.4881 -9.4881 -9.4881 -2.6595 -2.6595 -2.6555 -2.6555 -1.3610 -1.3610 -1.3567 -1.3567 -0.2026 -0.2026 -0.1985 -0.1985 0.6519 0.6519 0.7082 0.7082 1.3034 1.3034 1.3563 1.3563 3.2669 3.2669 3.2697 3.2697 7.2428 7.2428 7.2430 7.2430 k = 0.0000 0.6036 0.1639 ( 5114 PWs) bands (ev): -11.2000 -11.2000 -11.1999 -11.1999 -9.4883 -9.4883 -9.4883 -9.4883 -2.6393 -2.6393 -2.6349 -2.6349 -1.4122 -1.4122 -1.4084 -1.4084 -0.2053 -0.2053 -0.2013 -0.2013 0.6785 0.6785 0.7357 0.7357 1.3606 1.3606 1.4149 1.4149 3.2009 3.2009 3.2034 3.2034 7.2716 7.2716 7.2721 7.2721 k = 0.0000 0.6036 0.1788 ( 5116 PWs) bands (ev): -11.1999 -11.1999 -11.1999 -11.1999 -9.4884 -9.4884 -9.4884 -9.4884 -2.6205 -2.6205 -2.6157 -2.6157 -1.4568 -1.4568 -1.4536 -1.4536 -0.2072 -0.2072 -0.2034 -0.2034 0.6985 0.6985 0.7559 0.7559 1.4168 1.4168 1.4718 1.4718 3.1394 3.1394 3.1415 3.1415 7.2993 7.2993 7.3001 7.3001 k = 0.0000 0.6036 0.1937 ( 5112 PWs) bands (ev): -11.1999 -11.1999 -11.1999 -11.1999 -9.4885 -9.4885 -9.4885 -9.4885 -2.6043 -2.6043 -2.5991 -2.5991 -1.4936 -1.4936 -1.4907 -1.4907 -0.2087 -0.2087 -0.2049 -0.2049 0.7129 0.7129 0.7700 0.7700 1.4675 1.4675 1.5229 1.5229 3.0860 3.0860 3.0876 3.0876 7.3240 7.3240 7.3252 7.3252 k = 0.0000 0.6036 0.2086 ( 5108 PWs) bands (ev): -11.1999 -11.1999 -11.1998 -11.1998 -9.4886 -9.4886 -9.4886 -9.4886 -2.5917 -2.5917 -2.5863 -2.5863 -1.5210 -1.5210 -1.5185 -1.5185 -0.2096 -0.2096 -0.2059 -0.2059 0.7226 0.7226 0.7794 0.7794 1.5081 1.5081 1.5637 1.5637 3.0441 3.0441 3.0452 3.0452 7.3439 7.3439 7.3454 7.3454 k = 0.0000 0.6036 0.2235 ( 5108 PWs) bands (ev): -11.1999 -11.1999 -11.1998 -11.1998 -9.4886 -9.4886 -9.4886 -9.4886 -2.5837 -2.5837 -2.5781 -2.5781 -1.5380 -1.5380 -1.5357 -1.5357 -0.2102 -0.2102 -0.2065 -0.2065 0.7282 0.7282 0.7847 0.7847 1.5345 1.5345 1.5902 1.5902 3.0172 3.0172 3.0180 3.0180 7.3569 7.3569 7.3586 7.3586 k = 0.0000 0.6036 0.2384 ( 5124 PWs) bands (ev): -11.1999 -11.1999 -11.1998 -11.1998 -9.4887 -9.4887 -9.4886 -9.4886 -2.5809 -2.5809 -2.5753 -2.5753 -1.5438 -1.5438 -1.5416 -1.5416 -0.2104 -0.2104 -0.2067 -0.2067 0.7300 0.7300 0.7864 0.7864 1.5436 1.5436 1.5993 1.5993 3.0079 3.0079 3.0086 3.0086 7.3615 7.3615 7.3633 7.3633 k = 0.0000 0.6036 0.2384 ( 5124 PWs) bands (ev): -11.1999 -11.1999 -11.1998 -11.1998 -9.4887 -9.4887 -9.4886 -9.4886 -2.5809 -2.5809 -2.5753 -2.5753 -1.5438 -1.5438 -1.5416 -1.5416 -0.2104 -0.2104 -0.2067 -0.2067 0.7300 0.7300 0.7864 0.7864 1.5436 1.5436 1.5993 1.5993 3.0079 3.0079 3.0086 3.0086 7.3615 7.3615 7.3633 7.3633 k = 0.0153 0.6036 0.2384 ( 5116 PWs) bands (ev): -11.1999 -11.1999 -11.1998 -11.1998 -9.4886 -9.4886 -9.4886 -9.4886 -2.5808 -2.5808 -2.5752 -2.5752 -1.5432 -1.5432 -1.5410 -1.5410 -0.2121 -0.2121 -0.2085 -0.2085 0.7301 0.7301 0.7864 0.7864 1.5432 1.5432 1.5988 1.5988 3.0082 3.0082 3.0089 3.0089 7.3647 7.3647 7.3665 7.3665 k = 0.0305 0.6036 0.2384 ( 5120 PWs) bands (ev): -11.2000 -11.2000 -11.1999 -11.1999 -9.4883 -9.4883 -9.4883 -9.4883 -2.5805 -2.5805 -2.5750 -2.5750 -1.5415 -1.5415 -1.5393 -1.5393 -0.2172 -0.2172 -0.2136 -0.2136 0.7305 0.7305 0.7866 0.7866 1.5418 1.5418 1.5971 1.5971 3.0093 3.0093 3.0100 3.0100 7.3744 7.3744 7.3764 7.3764 k = 0.0458 0.6036 0.2384 ( 5114 PWs) bands (ev): -11.2001 -11.2001 -11.2000 -11.2000 -9.4879 -9.4879 -9.4879 -9.4879 -2.5801 -2.5801 -2.5746 -2.5746 -1.5386 -1.5386 -1.5364 -1.5364 -0.2256 -0.2256 -0.2220 -0.2220 0.7312 0.7312 0.7867 0.7867 1.5394 1.5394 1.5944 1.5944 3.0110 3.0110 3.0117 3.0117 7.3905 7.3905 7.3928 7.3928 k = 0.0610 0.6036 0.2384 ( 5114 PWs) bands (ev): -11.2002 -11.2002 -11.2002 -11.2002 -9.4873 -9.4873 -9.4873 -9.4873 -2.5794 -2.5794 -2.5740 -2.5740 -1.5346 -1.5346 -1.5324 -1.5324 -0.2371 -0.2371 -0.2335 -0.2335 0.7319 0.7319 0.7868 0.7868 1.5362 1.5362 1.5905 1.5905 3.0133 3.0133 3.0142 3.0142 7.4130 7.4130 7.4157 7.4157 k = 0.0763 0.6036 0.2384 ( 5110 PWs) bands (ev): -11.2004 -11.2004 -11.2004 -11.2004 -9.4865 -9.4865 -9.4865 -9.4865 -2.5786 -2.5786 -2.5734 -2.5734 -1.5295 -1.5295 -1.5273 -1.5273 -0.2514 -0.2514 -0.2478 -0.2478 0.7328 0.7328 0.7867 0.7867 1.5321 1.5321 1.5856 1.5856 3.0164 3.0164 3.0173 3.0173 7.4419 7.4419 7.4451 7.4451 k = 0.0916 0.6036 0.2384 ( 5106 PWs) bands (ev): -11.2007 -11.2007 -11.2007 -11.2007 -9.4856 -9.4856 -9.4856 -9.4856 -2.5776 -2.5776 -2.5725 -2.5725 -1.5233 -1.5233 -1.5212 -1.5212 -0.2681 -0.2681 -0.2646 -0.2646 0.7335 0.7335 0.7864 0.7864 1.5271 1.5271 1.5795 1.5795 3.0201 3.0201 3.0211 3.0211 7.4771 7.4771 7.4809 7.4809 k = 0.1068 0.6036 0.2384 ( 5106 PWs) bands (ev): -11.2011 -11.2011 -11.2010 -11.2010 -9.4846 -9.4846 -9.4845 -9.4845 -2.5764 -2.5764 -2.5716 -2.5716 -1.5160 -1.5160 -1.5140 -1.5140 -0.2870 -0.2870 -0.2835 -0.2835 0.7342 0.7342 0.7857 0.7857 1.5214 1.5214 1.5725 1.5725 3.0245 3.0245 3.0255 3.0255 7.5184 7.5184 7.5228 7.5228 k = 0.1221 0.6036 0.2384 ( 5096 PWs) bands (ev): -11.2015 -11.2015 -11.2014 -11.2014 -9.4834 -9.4834 -9.4833 -9.4833 -2.5751 -2.5751 -2.5704 -2.5704 -1.5078 -1.5078 -1.5058 -1.5058 -0.3077 -0.3077 -0.3042 -0.3042 0.7346 0.7346 0.7844 0.7844 1.5149 1.5149 1.5644 1.5644 3.0295 3.0295 3.0306 3.0306 7.5656 7.5656 7.5706 7.5706 k = 0.1374 0.6036 0.2384 ( 5086 PWs) bands (ev): -11.2020 -11.2020 -11.2019 -11.2019 -9.4820 -9.4820 -9.4820 -9.4820 -2.5736 -2.5736 -2.5692 -2.5692 -1.4986 -1.4986 -1.4967 -1.4967 -0.3297 -0.3297 -0.3263 -0.3263 0.7347 0.7347 0.7827 0.7827 1.5077 1.5077 1.5554 1.5554 3.0352 3.0352 3.0363 3.0363 7.6183 7.6183 7.6238 7.6238 k = 0.1526 0.6036 0.2384 ( 5088 PWs) bands (ev): -11.2026 -11.2026 -11.2025 -11.2025 -9.4805 -9.4805 -9.4805 -9.4805 -2.5719 -2.5719 -2.5678 -2.5678 -1.4885 -1.4885 -1.4866 -1.4866 -0.3526 -0.3526 -0.3492 -0.3492 0.7345 0.7345 0.7802 0.7802 1.4999 1.4999 1.5454 1.5454 3.0415 3.0415 3.0426 3.0426 7.6758 7.6758 7.6820 7.6820 k = 0.1679 0.6036 0.2384 ( 5098 PWs) bands (ev): -11.2033 -11.2033 -11.2032 -11.2032 -9.4790 -9.4790 -9.4789 -9.4789 -2.5701 -2.5701 -2.5663 -2.5663 -1.4776 -1.4776 -1.4758 -1.4758 -0.3760 -0.3760 -0.3728 -0.3728 0.7339 0.7339 0.7770 0.7770 1.4916 1.4916 1.5346 1.5346 3.0484 3.0484 3.0495 3.0495 7.7376 7.7376 7.7443 7.7443 k = 0.1831 0.6036 0.2384 ( 5096 PWs) bands (ev): -11.2041 -11.2041 -11.2041 -11.2041 -9.4773 -9.4773 -9.4773 -9.4773 -2.5681 -2.5681 -2.5646 -2.5646 -1.4659 -1.4659 -1.4642 -1.4642 -0.3996 -0.3996 -0.3964 -0.3964 0.7328 0.7328 0.7731 0.7731 1.4829 1.4829 1.5230 1.5230 3.0558 3.0558 3.0570 3.0570 7.8026 7.8026 7.8097 7.8097 k = 0.1984 0.6036 0.2384 ( 5096 PWs) bands (ev): -11.2051 -11.2051 -11.2050 -11.2050 -9.4755 -9.4755 -9.4755 -9.4755 -2.5660 -2.5660 -2.5628 -2.5628 -1.4535 -1.4535 -1.4519 -1.4519 -0.4228 -0.4228 -0.4199 -0.4199 0.7314 0.7314 0.7685 0.7685 1.4737 1.4737 1.5107 1.5107 3.0638 3.0638 3.0650 3.0650 7.8695 7.8695 7.8770 7.8770 k = 0.2137 0.6036 0.2384 ( 5098 PWs) bands (ev): -11.2062 -11.2062 -11.2061 -11.2061 -9.4736 -9.4736 -9.4736 -9.4736 -2.5637 -2.5637 -2.5609 -2.5609 -1.4405 -1.4405 -1.4390 -1.4390 -0.4455 -0.4455 -0.4427 -0.4427 0.7296 0.7296 0.7631 0.7631 1.4643 1.4643 1.4978 1.4978 3.0723 3.0723 3.0735 3.0735 7.9368 7.9368 7.9445 7.9445 k = 0.2289 0.6036 0.2384 ( 5110 PWs) bands (ev): -11.2074 -11.2074 -11.2074 -11.2074 -9.4717 -9.4717 -9.4717 -9.4717 -2.5613 -2.5613 -2.5589 -2.5589 -1.4270 -1.4270 -1.4256 -1.4256 -0.4671 -0.4671 -0.4645 -0.4645 0.7274 0.7274 0.7571 0.7571 1.4547 1.4547 1.4843 1.4843 3.0813 3.0813 3.0824 3.0824 8.0025 8.0025 8.0101 8.0101 k = 0.2442 0.6036 0.2384 ( 5108 PWs) bands (ev): -11.2088 -11.2088 -11.2088 -11.2088 -9.4697 -9.4697 -9.4697 -9.4697 -2.5588 -2.5588 -2.5567 -2.5567 -1.4130 -1.4130 -1.4117 -1.4117 -0.4874 -0.4874 -0.4851 -0.4851 0.7249 0.7249 0.7505 0.7505 1.4450 1.4450 1.4704 1.4704 3.0907 3.0907 3.0917 3.0917 8.0643 8.0643 8.0715 8.0715 k = 0.2594 0.6036 0.2384 ( 5102 PWs) bands (ev): -11.2104 -11.2104 -11.2104 -11.2104 -9.4676 -9.4676 -9.4676 -9.4676 -2.5561 -2.5561 -2.5544 -2.5544 -1.3986 -1.3986 -1.3976 -1.3976 -0.5060 -0.5060 -0.5040 -0.5040 0.7223 0.7223 0.7432 0.7432 1.4353 1.4353 1.4562 1.4562 3.1005 3.1005 3.1014 3.1014 8.1197 8.1197 8.1262 8.1262 k = 0.2747 0.6036 0.2384 ( 5100 PWs) bands (ev): -11.2122 -11.2122 -11.2122 -11.2122 -9.4656 -9.4656 -9.4655 -9.4655 -2.5533 -2.5533 -2.5520 -2.5520 -1.3840 -1.3840 -1.3832 -1.3832 -0.5227 -0.5227 -0.5211 -0.5211 0.7194 0.7194 0.7356 0.7356 1.4256 1.4256 1.4417 1.4417 3.1107 3.1107 3.1115 3.1115 8.1663 8.1663 8.1717 8.1717 k = 0.2900 0.6036 0.2384 ( 5096 PWs) bands (ev): -11.2142 -11.2142 -11.2142 -11.2142 -9.4635 -9.4635 -9.4634 -9.4634 -2.5503 -2.5503 -2.5495 -2.5495 -1.3692 -1.3692 -1.3686 -1.3686 -0.5372 -0.5372 -0.5360 -0.5360 0.7165 0.7165 0.7275 0.7275 1.4161 1.4161 1.4270 1.4270 3.1212 3.1212 3.1217 3.1217 8.2022 8.2022 8.2061 8.2061 k = 0.3052 0.6036 0.2384 ( 5096 PWs) bands (ev): -11.2164 -11.2164 -11.2164 -11.2164 -9.4614 -9.4614 -9.4614 -9.4614 -2.5472 -2.5472 -2.5468 -2.5468 -1.3543 -1.3543 -1.3540 -1.3540 -0.5492 -0.5492 -0.5486 -0.5486 0.7136 0.7136 0.7192 0.7192 1.4067 1.4067 1.4123 1.4123 3.1320 3.1320 3.1322 3.1322 8.2263 8.2263 8.2283 8.2283 k = 0.3205 0.6036 0.2384 ( 5098 PWs) bands (ev): -11.2189 -11.2189 -11.2189 -11.2189 -9.4593 -9.4593 -9.4593 -9.4593 -2.5440 -2.5440 -2.5440 -2.5440 -1.3393 -1.3393 -1.3393 -1.3393 -0.5585 -0.5585 -0.5585 -0.5585 0.7107 0.7107 0.7107 0.7107 1.3977 1.3977 1.3977 1.3977 3.1429 3.1429 3.1429 3.1429 8.2387 8.2387 8.2387 8.2387 k = 0.3205 0.6036 0.2384 ( 5098 PWs) bands (ev): -11.2189 -11.2189 -11.2189 -11.2189 -9.4593 -9.4593 -9.4593 -9.4593 -2.5440 -2.5440 -2.5440 -2.5440 -1.3393 -1.3393 -1.3393 -1.3393 -0.5585 -0.5585 -0.5585 -0.5585 0.7107 0.7107 0.7107 0.7107 1.3977 1.3977 1.3977 1.3977 3.1429 3.1429 3.1429 3.1429 8.2387 8.2387 8.2387 8.2387 k = 0.3134 0.5902 0.2384 ( 5098 PWs) bands (ev): -11.2137 -11.2137 -11.2137 -11.2137 -9.4636 -9.4636 -9.4636 -9.4636 -2.5500 -2.5500 -2.5500 -2.5500 -1.3702 -1.3702 -1.3702 -1.3702 -0.5394 -0.5394 -0.5394 -0.5394 0.7225 0.7225 0.7225 0.7225 1.4222 1.4222 1.4222 1.4222 3.1199 3.1199 3.1199 3.1199 8.2276 8.2276 8.2276 8.2276 k = 0.3062 0.5767 0.2384 ( 5092 PWs) bands (ev): -11.2092 -11.2092 -11.2092 -11.2092 -9.4677 -9.4677 -9.4677 -9.4677 -2.5551 -2.5551 -2.5551 -2.5551 -1.3995 -1.3995 -1.3995 -1.3995 -0.5179 -0.5179 -0.5179 -0.5179 0.7339 0.7339 0.7339 0.7339 1.4457 1.4457 1.4457 1.4457 3.0975 3.0975 3.0975 3.0975 8.2186 8.2186 8.2186 8.2186 k = 0.2991 0.5633 0.2384 ( 5096 PWs) bands (ev): -11.2053 -11.2053 -11.2053 -11.2053 -9.4715 -9.4715 -9.4715 -9.4715 -2.5594 -2.5594 -2.5594 -2.5594 -1.4264 -1.4264 -1.4264 -1.4264 -0.4944 -0.4944 -0.4944 -0.4944 0.7448 0.7448 0.7448 0.7448 1.4678 1.4678 1.4678 1.4678 3.0763 3.0763 3.0763 3.0763 8.2118 8.2118 8.2118 8.2118 k = 0.2920 0.5499 0.2384 ( 5090 PWs) bands (ev): -11.2021 -11.2021 -11.2021 -11.2021 -9.4751 -9.4751 -9.4751 -9.4751 -2.5629 -2.5629 -2.5629 -2.5629 -1.4503 -1.4503 -1.4503 -1.4503 -0.4695 -0.4695 -0.4695 -0.4695 0.7551 0.7551 0.7551 0.7551 1.4880 1.4880 1.4880 1.4880 3.0570 3.0570 3.0570 3.0570 8.2075 8.2075 8.2075 8.2075 k = 0.2849 0.5365 0.2384 ( 5090 PWs) bands (ev): -11.1997 -11.1997 -11.1997 -11.1997 -9.4783 -9.4783 -9.4783 -9.4783 -2.5658 -2.5658 -2.5658 -2.5658 -1.4705 -1.4705 -1.4705 -1.4705 -0.4435 -0.4435 -0.4435 -0.4435 0.7648 0.7648 0.7648 0.7648 1.5059 1.5059 1.5059 1.5059 3.0402 3.0402 3.0402 3.0402 8.2055 8.2055 8.2055 8.2055 k = 0.2778 0.5231 0.2384 ( 5082 PWs) bands (ev): -11.1981 -11.1981 -11.1981 -11.1981 -9.4811 -9.4811 -9.4811 -9.4811 -2.5682 -2.5682 -2.5682 -2.5682 -1.4868 -1.4868 -1.4868 -1.4868 -0.4167 -0.4167 -0.4167 -0.4167 0.7740 0.7740 0.7740 0.7740 1.5213 1.5213 1.5213 1.5213 3.0264 3.0264 3.0264 3.0264 8.2058 8.2058 8.2058 8.2058 k = 0.2706 0.5097 0.2384 ( 5092 PWs) bands (ev): -11.1974 -11.1974 -11.1974 -11.1974 -9.4836 -9.4836 -9.4836 -9.4836 -2.5702 -2.5702 -2.5702 -2.5702 -1.4987 -1.4987 -1.4987 -1.4987 -0.3894 -0.3894 -0.3894 -0.3894 0.7825 0.7825 0.7825 0.7825 1.5337 1.5337 1.5337 1.5337 3.0162 3.0162 3.0162 3.0162 8.2083 8.2083 8.2083 8.2083 k = 0.2635 0.4963 0.2384 ( 5092 PWs) bands (ev): -11.1974 -11.1974 -11.1974 -11.1974 -9.4856 -9.4856 -9.4856 -9.4856 -2.5719 -2.5719 -2.5719 -2.5719 -1.5059 -1.5059 -1.5059 -1.5059 -0.3620 -0.3620 -0.3620 -0.3620 0.7905 0.7905 0.7905 0.7905 1.5430 1.5430 1.5430 1.5430 3.0098 3.0098 3.0098 3.0098 8.2128 8.2128 8.2128 8.2128 k = 0.2564 0.4829 0.2384 ( 5096 PWs) bands (ev): -11.1984 -11.1984 -11.1984 -11.1984 -9.4872 -9.4872 -9.4872 -9.4872 -2.5733 -2.5733 -2.5733 -2.5733 -1.5082 -1.5082 -1.5082 -1.5082 -0.3345 -0.3345 -0.3345 -0.3345 0.7978 0.7978 0.7978 0.7978 1.5490 1.5490 1.5490 1.5490 3.0076 3.0076 3.0076 3.0076 8.2189 8.2189 8.2189 8.2189 k = 0.2493 0.4694 0.2384 ( 5104 PWs) bands (ev): -11.2002 -11.2002 -11.2002 -11.2002 -9.4884 -9.4884 -9.4884 -9.4884 -2.5745 -2.5745 -2.5745 -2.5745 -1.5055 -1.5055 -1.5055 -1.5055 -0.3072 -0.3072 -0.3072 -0.3072 0.8045 0.8045 0.8045 0.8045 1.5518 1.5518 1.5518 1.5518 3.0096 3.0096 3.0096 3.0096 8.2261 8.2261 8.2261 8.2261 k = 0.2421 0.4560 0.2384 ( 5100 PWs) bands (ev): -11.2030 -11.2030 -11.2030 -11.2030 -9.4892 -9.4892 -9.4892 -9.4892 -2.5755 -2.5755 -2.5755 -2.5755 -1.4978 -1.4978 -1.4978 -1.4978 -0.2803 -0.2803 -0.2803 -0.2803 0.8105 0.8105 0.8105 0.8105 1.5513 1.5513 1.5513 1.5513 3.0160 3.0160 3.0160 3.0160 8.2340 8.2340 8.2340 8.2340 k = 0.2350 0.4426 0.2384 ( 5092 PWs) bands (ev): -11.2065 -11.2065 -11.2065 -11.2065 -9.4896 -9.4896 -9.4896 -9.4896 -2.5762 -2.5762 -2.5762 -2.5762 -1.4851 -1.4851 -1.4851 -1.4851 -0.2539 -0.2539 -0.2539 -0.2539 0.8158 0.8158 0.8158 0.8158 1.5479 1.5479 1.5479 1.5479 3.0264 3.0264 3.0264 3.0264 8.2419 8.2419 8.2419 8.2419 k = 0.2279 0.4292 0.2384 ( 5088 PWs) bands (ev): -11.2109 -11.2109 -11.2109 -11.2109 -9.4895 -9.4895 -9.4895 -9.4895 -2.5765 -2.5765 -2.5765 -2.5765 -1.4676 -1.4676 -1.4676 -1.4676 -0.2282 -0.2282 -0.2282 -0.2282 0.8203 0.8203 0.8203 0.8203 1.5419 1.5419 1.5419 1.5419 3.0407 3.0407 3.0407 3.0407 8.2489 8.2489 8.2489 8.2489 k = 0.2208 0.4158 0.2384 ( 5088 PWs) bands (ev): -11.2161 -11.2161 -11.2161 -11.2161 -9.4890 -9.4890 -9.4890 -9.4890 -2.5764 -2.5764 -2.5764 -2.5764 -1.4453 -1.4453 -1.4453 -1.4453 -0.2034 -0.2034 -0.2034 -0.2034 0.8240 0.8240 0.8240 0.8240 1.5338 1.5338 1.5338 1.5338 3.0585 3.0585 3.0585 3.0585 8.2273 8.2273 8.2273 8.2273 k = 0.2137 0.4024 0.2384 ( 5084 PWs) bands (ev): -11.2221 -11.2221 -11.2221 -11.2221 -9.4882 -9.4882 -9.4882 -9.4882 -2.5756 -2.5756 -2.5756 -2.5756 -1.4185 -1.4185 -1.4185 -1.4185 -0.1794 -0.1794 -0.1794 -0.1794 0.8268 0.8268 0.8268 0.8268 1.5240 1.5240 1.5240 1.5240 3.0791 3.0791 3.0791 3.0791 8.1413 8.1413 8.1413 8.1413 k = 0.2065 0.3890 0.2384 ( 5096 PWs) bands (ev): -11.2288 -11.2288 -11.2288 -11.2288 -9.4871 -9.4871 -9.4871 -9.4871 -2.5741 -2.5741 -2.5741 -2.5741 -1.3875 -1.3875 -1.3875 -1.3875 -0.1565 -0.1565 -0.1565 -0.1565 0.8286 0.8286 0.8286 0.8286 1.5130 1.5130 1.5130 1.5130 3.1022 3.1022 3.1022 3.1022 8.0540 8.0540 8.0540 8.0540 k = 0.1994 0.3756 0.2384 ( 5096 PWs) bands (ev): -11.2361 -11.2361 -11.2361 -11.2361 -9.4856 -9.4856 -9.4856 -9.4856 -2.5718 -2.5718 -2.5718 -2.5718 -1.3525 -1.3525 -1.3525 -1.3525 -0.1346 -0.1346 -0.1346 -0.1346 0.8292 0.8292 0.8292 0.8292 1.5016 1.5016 1.5016 1.5016 3.1271 3.1271 3.1271 3.1271 7.9678 7.9678 7.9678 7.9678 k = 0.1923 0.3621 0.2384 ( 5112 PWs) bands (ev): -11.2441 -11.2441 -11.2441 -11.2441 -9.4838 -9.4838 -9.4838 -9.4838 -2.5685 -2.5685 -2.5685 -2.5685 -1.3139 -1.3139 -1.3139 -1.3139 -0.1137 -0.1137 -0.1137 -0.1137 0.8287 0.8287 0.8287 0.8287 1.4901 1.4901 1.4901 1.4901 3.1531 3.1531 3.1531 3.1531 7.8831 7.8831 7.8831 7.8831 k = 0.1852 0.3487 0.2384 ( 5110 PWs) bands (ev): -11.2526 -11.2526 -11.2526 -11.2526 -9.4819 -9.4819 -9.4819 -9.4819 -2.5642 -2.5642 -2.5642 -2.5642 -1.2721 -1.2721 -1.2721 -1.2721 -0.0940 -0.0940 -0.0940 -0.0940 0.8268 0.8268 0.8268 0.8268 1.4791 1.4791 1.4791 1.4791 3.1798 3.1798 3.1798 3.1798 7.8000 7.8000 7.8000 7.8000 k = 0.1780 0.3353 0.2384 ( 5102 PWs) bands (ev): -11.2615 -11.2615 -11.2615 -11.2615 -9.4797 -9.4797 -9.4797 -9.4797 -2.5587 -2.5587 -2.5587 -2.5587 -1.2273 -1.2273 -1.2273 -1.2273 -0.0753 -0.0753 -0.0753 -0.0753 0.8235 0.8235 0.8235 0.8235 1.4690 1.4690 1.4690 1.4690 3.2064 3.2064 3.2064 3.2064 7.7187 7.7187 7.7187 7.7187 k = 0.1709 0.3219 0.2384 ( 5102 PWs) bands (ev): -11.2708 -11.2708 -11.2708 -11.2708 -9.4773 -9.4773 -9.4773 -9.4773 -2.5521 -2.5521 -2.5521 -2.5521 -1.1800 -1.1800 -1.1800 -1.1800 -0.0577 -0.0577 -0.0577 -0.0577 0.8189 0.8189 0.8189 0.8189 1.4602 1.4602 1.4602 1.4602 3.2323 3.2323 3.2323 3.2323 7.6394 7.6394 7.6394 7.6394 k = 0.1638 0.3085 0.2384 ( 5096 PWs) bands (ev): -11.2805 -11.2805 -11.2805 -11.2805 -9.4748 -9.4748 -9.4748 -9.4748 -2.5443 -2.5443 -2.5443 -2.5443 -1.1306 -1.1306 -1.1306 -1.1306 -0.0410 -0.0410 -0.0410 -0.0410 0.8130 0.8130 0.8130 0.8130 1.4530 1.4530 1.4530 1.4530 3.2570 3.2570 3.2570 3.2570 7.5621 7.5621 7.5621 7.5621 k = 0.1567 0.2951 0.2384 ( 5100 PWs) bands (ev): -11.2904 -11.2904 -11.2904 -11.2904 -9.4722 -9.4722 -9.4722 -9.4722 -2.5353 -2.5353 -2.5353 -2.5353 -1.0794 -1.0794 -1.0794 -1.0794 -0.0252 -0.0252 -0.0252 -0.0252 0.8058 0.8058 0.8058 0.8058 1.4475 1.4475 1.4475 1.4475 3.2799 3.2799 3.2799 3.2799 7.4872 7.4872 7.4872 7.4872 k = 0.1496 0.2817 0.2384 ( 5094 PWs) bands (ev): -11.3004 -11.3004 -11.3004 -11.3004 -9.4696 -9.4696 -9.4696 -9.4696 -2.5251 -2.5251 -2.5251 -2.5251 -1.0269 -1.0269 -1.0269 -1.0269 -0.0100 -0.0100 -0.0100 -0.0100 0.7975 0.7975 0.7975 0.7975 1.4438 1.4438 1.4438 1.4438 3.3005 3.3005 3.3005 3.3005 7.4149 7.4149 7.4149 7.4149 k = 0.1424 0.2683 0.2384 ( 5086 PWs) bands (ev): -11.3106 -11.3106 -11.3106 -11.3106 -9.4669 -9.4669 -9.4669 -9.4669 -2.5138 -2.5138 -2.5138 -2.5138 -0.9737 -0.9737 -0.9737 -0.9737 0.0045 0.0045 0.0045 0.0045 0.7885 0.7885 0.7885 0.7885 1.4419 1.4419 1.4419 1.4419 3.3182 3.3182 3.3182 3.3182 7.3453 7.3453 7.3453 7.3453 k = 0.1353 0.2548 0.2384 ( 5074 PWs) bands (ev): -11.3208 -11.3208 -11.3208 -11.3208 -9.4643 -9.4643 -9.4643 -9.4643 -2.5015 -2.5015 -2.5015 -2.5015 -0.9201 -0.9201 -0.9201 -0.9201 0.0185 0.0185 0.0185 0.0185 0.7789 0.7789 0.7789 0.7789 1.4416 1.4416 1.4416 1.4416 3.3327 3.3327 3.3327 3.3327 7.2787 7.2787 7.2787 7.2787 k = 0.1282 0.2414 0.2384 ( 5068 PWs) bands (ev): -11.3309 -11.3309 -11.3309 -11.3309 -9.4617 -9.4617 -9.4617 -9.4617 -2.4882 -2.4882 -2.4882 -2.4882 -0.8667 -0.8667 -0.8667 -0.8667 0.0322 0.0322 0.0322 0.0322 0.7692 0.7692 0.7692 0.7692 1.4430 1.4430 1.4430 1.4430 3.3436 3.3436 3.3436 3.3436 7.2155 7.2155 7.2155 7.2155 k = 0.1211 0.2280 0.2384 ( 5066 PWs) bands (ev): -11.3409 -11.3409 -11.3409 -11.3409 -9.4591 -9.4591 -9.4591 -9.4591 -2.4742 -2.4742 -2.4742 -2.4742 -0.8141 -0.8141 -0.8141 -0.8141 0.0457 0.0457 0.0457 0.0457 0.7598 0.7598 0.7598 0.7598 1.4456 1.4456 1.4456 1.4456 3.3505 3.3505 3.3505 3.3505 7.1557 7.1557 7.1557 7.1557 k = 0.1140 0.2146 0.2384 ( 5074 PWs) bands (ev): -11.3507 -11.3507 -11.3507 -11.3507 -9.4567 -9.4567 -9.4567 -9.4567 -2.4594 -2.4594 -2.4594 -2.4594 -0.7628 -0.7628 -0.7628 -0.7628 0.0590 0.0590 0.0590 0.0590 0.7511 0.7511 0.7511 0.7511 1.4495 1.4495 1.4495 1.4495 3.3533 3.3533 3.3533 3.3533 7.0997 7.0997 7.0997 7.0997 k = 0.1068 0.2012 0.2384 ( 5074 PWs) bands (ev): -11.3603 -11.3603 -11.3603 -11.3603 -9.4543 -9.4543 -9.4543 -9.4543 -2.4442 -2.4442 -2.4442 -2.4442 -0.7132 -0.7132 -0.7132 -0.7132 0.0724 0.0724 0.0724 0.0724 0.7435 0.7435 0.7435 0.7435 1.4542 1.4542 1.4542 1.4542 3.3519 3.3519 3.3519 3.3519 7.0476 7.0476 7.0476 7.0476 k = 0.0997 0.1878 0.2384 ( 5074 PWs) bands (ev): -11.3695 -11.3695 -11.3695 -11.3695 -9.4520 -9.4520 -9.4520 -9.4520 -2.4286 -2.4286 -2.4286 -2.4286 -0.6661 -0.6661 -0.6661 -0.6661 0.0857 0.0857 0.0857 0.0857 0.7375 0.7375 0.7375 0.7375 1.4596 1.4596 1.4596 1.4596 3.3463 3.3463 3.3463 3.3463 6.9996 6.9996 6.9996 6.9996 k = 0.0926 0.1744 0.2384 ( 5072 PWs) bands (ev): -11.3783 -11.3783 -11.3783 -11.3783 -9.4499 -9.4499 -9.4499 -9.4499 -2.4129 -2.4129 -2.4129 -2.4129 -0.6218 -0.6218 -0.6218 -0.6218 0.0990 0.0990 0.0990 0.0990 0.7335 0.7335 0.7335 0.7335 1.4655 1.4655 1.4655 1.4655 3.3366 3.3366 3.3366 3.3366 6.9558 6.9558 6.9558 6.9558 k = 0.0855 0.1610 0.2384 ( 5080 PWs) bands (ev): -11.3868 -11.3868 -11.3868 -11.3868 -9.4479 -9.4479 -9.4479 -9.4479 -2.3973 -2.3973 -2.3973 -2.3973 -0.5808 -0.5808 -0.5808 -0.5808 0.1120 0.1120 0.1120 0.1120 0.7318 0.7318 0.7318 0.7318 1.4716 1.4716 1.4716 1.4716 3.3232 3.3232 3.3232 3.3232 6.9161 6.9161 6.9161 6.9161 k = 0.0783 0.1475 0.2384 ( 5076 PWs) bands (ev): -11.3947 -11.3947 -11.3947 -11.3947 -9.4461 -9.4461 -9.4461 -9.4461 -2.3818 -2.3818 -2.3818 -2.3818 -0.5434 -0.5434 -0.5434 -0.5434 0.1246 0.1246 0.1246 0.1246 0.7328 0.7328 0.7328 0.7328 1.4779 1.4779 1.4779 1.4779 3.3065 3.3065 3.3065 3.3065 6.8807 6.8807 6.8807 6.8807 k = 0.0712 0.1341 0.2384 ( 5084 PWs) bands (ev): -11.4021 -11.4021 -11.4021 -11.4021 -9.4444 -9.4444 -9.4444 -9.4444 -2.3669 -2.3669 -2.3669 -2.3669 -0.5098 -0.5098 -0.5098 -0.5098 0.1365 0.1365 0.1365 0.1365 0.7366 0.7366 0.7366 0.7366 1.4841 1.4841 1.4841 1.4841 3.2870 3.2870 3.2870 3.2870 6.8493 6.8493 6.8493 6.8493 k = 0.0641 0.1207 0.2384 ( 5070 PWs) bands (ev): -11.4089 -11.4089 -11.4089 -11.4089 -9.4429 -9.4429 -9.4429 -9.4429 -2.3526 -2.3526 -2.3526 -2.3526 -0.4802 -0.4802 -0.4802 -0.4802 0.1474 0.1474 0.1474 0.1474 0.7431 0.7431 0.7431 0.7431 1.4900 1.4900 1.4900 1.4900 3.2654 3.2654 3.2654 3.2654 6.8220 6.8220 6.8220 6.8220 k = 0.0570 0.1073 0.2384 ( 5074 PWs) bands (ev): -11.4151 -11.4151 -11.4151 -11.4151 -9.4415 -9.4415 -9.4415 -9.4415 -2.3392 -2.3392 -2.3392 -2.3392 -0.4544 -0.4544 -0.4544 -0.4544 0.1572 0.1572 0.1572 0.1572 0.7520 0.7520 0.7520 0.7520 1.4957 1.4957 1.4957 1.4957 3.2425 3.2425 3.2425 3.2425 6.7983 6.7983 6.7983 6.7983 k = 0.0499 0.0939 0.2384 ( 5078 PWs) bands (ev): -11.4207 -11.4207 -11.4207 -11.4207 -9.4403 -9.4403 -9.4403 -9.4403 -2.3268 -2.3268 -2.3268 -2.3268 -0.4323 -0.4323 -0.4323 -0.4323 0.1655 0.1655 0.1655 0.1655 0.7629 0.7629 0.7629 0.7629 1.5008 1.5008 1.5008 1.5008 3.2191 3.2191 3.2191 3.2191 6.7783 6.7783 6.7783 6.7783 k = 0.0427 0.0805 0.2384 ( 5078 PWs) bands (ev): -11.4256 -11.4256 -11.4256 -11.4256 -9.4392 -9.4392 -9.4392 -9.4392 -2.3156 -2.3156 -2.3156 -2.3156 -0.4139 -0.4139 -0.4139 -0.4139 0.1725 0.1725 0.1725 0.1725 0.7751 0.7751 0.7751 0.7751 1.5055 1.5055 1.5055 1.5055 3.1963 3.1963 3.1963 3.1963 6.7615 6.7615 6.7615 6.7615 k = 0.0356 0.0671 0.2384 ( 5084 PWs) bands (ev): -11.4298 -11.4298 -11.4298 -11.4298 -9.4384 -9.4384 -9.4384 -9.4384 -2.3059 -2.3059 -2.3059 -2.3059 -0.3987 -0.3987 -0.3987 -0.3987 0.1781 0.1781 0.1781 0.1781 0.7877 0.7877 0.7877 0.7877 1.5095 1.5095 1.5095 1.5095 3.1749 3.1749 3.1749 3.1749 6.7479 6.7479 6.7479 6.7479 k = 0.0285 0.0537 0.2384 ( 5080 PWs) bands (ev): -11.4332 -11.4332 -11.4332 -11.4332 -9.4376 -9.4376 -9.4376 -9.4376 -2.2977 -2.2977 -2.2977 -2.2977 -0.3868 -0.3868 -0.3868 -0.3868 0.1823 0.1823 0.1823 0.1823 0.7997 0.7997 0.7997 0.7997 1.5129 1.5129 1.5129 1.5129 3.1558 3.1558 3.1558 3.1558 6.7370 6.7370 6.7370 6.7370 k = 0.0214 0.0402 0.2384 ( 5080 PWs) bands (ev): -11.4359 -11.4359 -11.4359 -11.4359 -9.4371 -9.4371 -9.4371 -9.4371 -2.2912 -2.2912 -2.2912 -2.2912 -0.3777 -0.3777 -0.3777 -0.3777 0.1854 0.1854 0.1854 0.1854 0.8103 0.8103 0.8103 0.8103 1.5155 1.5155 1.5155 1.5155 3.1400 3.1400 3.1400 3.1400 6.7289 6.7289 6.7289 6.7289 k = 0.0142 0.0268 0.2384 ( 5082 PWs) bands (ev): -11.4379 -11.4379 -11.4379 -11.4379 -9.4367 -9.4367 -9.4367 -9.4367 -2.2865 -2.2865 -2.2865 -2.2865 -0.3713 -0.3713 -0.3713 -0.3713 0.1875 0.1875 0.1875 0.1875 0.8185 0.8185 0.8185 0.8185 1.5175 1.5175 1.5175 1.5175 3.1281 3.1281 3.1281 3.1281 6.7232 6.7232 6.7232 6.7232 k = 0.0071 0.0134 0.2384 ( 5078 PWs) bands (ev): -11.4391 -11.4391 -11.4391 -11.4391 -9.4364 -9.4364 -9.4364 -9.4364 -2.2836 -2.2836 -2.2836 -2.2836 -0.3676 -0.3676 -0.3676 -0.3676 0.1887 0.1887 0.1887 0.1887 0.8237 0.8237 0.8237 0.8237 1.5186 1.5186 1.5186 1.5186 3.1207 3.1207 3.1207 3.1207 6.7198 6.7198 6.7198 6.7198 k = 0.0000 0.0000 0.2384 ( 5074 PWs) bands (ev): -11.4394 -11.4394 -11.4394 -11.4394 -9.4364 -9.4364 -9.4364 -9.4364 -2.2827 -2.2827 -2.2827 -2.2827 -0.3663 -0.3663 -0.3663 -0.3663 0.1891 0.1891 0.1891 0.1891 0.8255 0.8255 0.8255 0.8255 1.5190 1.5190 1.5190 1.5190 3.1182 3.1182 3.1182 3.1182 6.7187 6.7187 6.7187 6.7187 k = 0.0000 0.0000 0.2384 ( 5074 PWs) bands (ev): -11.4394 -11.4394 -11.4394 -11.4394 -9.4364 -9.4364 -9.4364 -9.4364 -2.2827 -2.2827 -2.2827 -2.2827 -0.3663 -0.3663 -0.3663 -0.3663 0.1891 0.1891 0.1891 0.1891 0.8255 0.8255 0.8255 0.8255 1.5190 1.5190 1.5190 1.5190 3.1182 3.1182 3.1182 3.1182 6.7187 6.7187 6.7187 6.7187 k = 0.0000 0.0000 0.2235 ( 5072 PWs) bands (ev): -11.4633 -11.4633 -11.4146 -11.4146 -9.4850 -9.4850 -9.3883 -9.3883 -2.3535 -2.3535 -2.2104 -2.2104 -0.3760 -0.3760 -0.3588 -0.3588 0.1784 0.1784 0.2024 0.2024 0.7921 0.7921 0.8563 0.8563 1.5031 1.5031 1.5366 1.5366 3.0603 3.0603 3.1770 3.1770 6.6862 6.6862 6.7493 6.7493 k = 0.0000 0.0000 0.2086 ( 5088 PWs) bands (ev): -11.4861 -11.4861 -11.3889 -11.3889 -9.5340 -9.5340 -9.3413 -9.3413 -2.4224 -2.4224 -2.1371 -2.1371 -0.3874 -0.3874 -0.3539 -0.3539 0.1707 0.1707 0.2175 0.2175 0.7569 0.7569 0.8838 0.8838 1.4896 1.4896 1.5555 1.5555 3.0035 3.0035 3.2361 3.2361 6.6525 6.6525 6.7775 6.7775 k = 0.0000 0.0000 0.1937 ( 5090 PWs) bands (ev): -11.5077 -11.5077 -11.3625 -11.3625 -9.5828 -9.5828 -9.2956 -9.2956 -2.4890 -2.4890 -2.0633 -2.0633 -0.4004 -0.4004 -0.3517 -0.3517 0.1665 0.1665 0.2336 0.2336 0.7207 0.7207 0.9074 0.9074 1.4788 1.4788 1.5751 1.5751 2.9482 2.9482 3.2953 3.2953 6.6179 6.6179 6.8025 6.8025 k = 0.0000 0.0000 0.1788 ( 5094 PWs) bands (ev): -11.5280 -11.5280 -11.3357 -11.3357 -9.6311 -9.6311 -9.2515 -9.2515 -2.5527 -2.5527 -1.9894 -1.9894 -0.4144 -0.4144 -0.3524 -0.3524 0.1659 0.1659 0.2500 0.2500 0.6843 0.6843 0.9267 0.9267 1.4713 1.4713 1.5950 1.5950 2.8948 2.8948 3.3539 3.3539 6.5832 6.5832 6.8239 6.8239 k = 0.0000 0.0000 0.1639 ( 5087 PWs) bands (ev): -11.5469 -11.5469 -11.3087 -11.3087 -9.6786 -9.6786 -9.2095 -9.2095 -2.6132 -2.6132 -1.9161 -1.9161 -0.4292 -0.4292 -0.3558 -0.3558 0.1688 0.1688 0.2657 0.2657 0.6487 0.6487 0.9414 0.9414 1.4672 1.4672 1.6150 1.6150 2.8434 2.8434 3.4116 3.4116 6.5486 6.5486 6.8410 6.8410 k = 0.0000 0.0000 0.1490 ( 5093 PWs) bands (ev): -11.5643 -11.5643 -11.2817 -11.2817 -9.7248 -9.7248 -9.1698 -9.1698 -2.6701 -2.6701 -1.8439 -1.8439 -0.4448 -0.4448 -0.3617 -0.3617 0.1750 0.1750 0.2797 0.2797 0.6148 0.6148 0.9517 0.9517 1.4666 1.4666 1.6346 1.6346 2.7944 2.7944 3.4677 3.4677 6.5146 6.5146 6.8534 6.8534 k = 0.0000 0.0000 0.1341 ( 5085 PWs) bands (ev): -11.5802 -11.5802 -11.2551 -11.2551 -9.7691 -9.7691 -9.1327 -9.1327 -2.7230 -2.7230 -1.7734 -1.7734 -0.4608 -0.4608 -0.3697 -0.3697 0.1841 0.1841 0.2909 0.2909 0.5838 0.5838 0.9579 0.9579 1.4691 1.4691 1.6537 1.6537 2.7482 2.7482 3.5215 3.5215 6.4818 6.4818 6.8612 6.8612 k = 0.0000 0.0000 0.1192 ( 5085 PWs) bands (ev): -11.5946 -11.5946 -11.2293 -11.2293 -9.8112 -9.8112 -9.0986 -9.0986 -2.7715 -2.7715 -1.7054 -1.7054 -0.4773 -0.4773 -0.3791 -0.3791 0.1955 0.1955 0.2985 0.2985 0.5567 0.5567 0.9607 0.9607 1.4741 1.4741 1.6718 1.6718 2.7051 2.7051 3.5725 3.5725 6.4505 6.4505 6.8644 6.8644 k = 0.0000 0.0000 0.1043 ( 5085 PWs) bands (ev): -11.6074 -11.6074 -11.2046 -11.2046 -9.8505 -9.8505 -9.0677 -9.0677 -2.8152 -2.8152 -1.6406 -1.6406 -0.4941 -0.4941 -0.3893 -0.3893 0.2084 0.2084 0.3017 0.3017 0.5343 0.5343 0.9610 0.9610 1.4809 1.4809 1.6888 1.6888 2.6654 2.6654 3.6200 3.6200 6.4213 6.4213 6.8636 6.8636 k = 0.0000 0.0000 0.0894 ( 5089 PWs) bands (ev): -11.6185 -11.6185 -11.1815 -11.1815 -9.8863 -9.8863 -9.0403 -9.0403 -2.8539 -2.8539 -1.5801 -1.5801 -0.5110 -0.5110 -0.3997 -0.3997 0.2220 0.2220 0.3006 0.3006 0.5169 0.5169 0.9596 0.9596 1.4888 1.4888 1.7044 1.7044 2.6296 2.6296 3.6631 3.6631 6.3946 6.3946 6.8597 6.8597 k = 0.0000 0.0000 0.0745 ( 5101 PWs) bands (ev): -11.6280 -11.6280 -11.1607 -11.1607 -9.9182 -9.9182 -9.0166 -9.0166 -2.8871 -2.8871 -1.5251 -1.5251 -0.5279 -0.5279 -0.4095 -0.4095 0.2353 0.2353 0.2965 0.2965 0.5041 0.5041 0.9574 0.9574 1.4968 1.4968 1.7184 1.7184 2.5981 2.5981 3.7011 3.7011 6.3709 6.3709 6.8538 6.8538 k = 0.0000 0.0000 0.0596 ( 5113 PWs) bands (ev): -11.6358 -11.6358 -11.1426 -11.1426 -9.9454 -9.9454 -8.9970 -8.9970 -2.9147 -2.9147 -1.4768 -1.4768 -0.5439 -0.5439 -0.4182 -0.4182 0.2468 0.2468 0.2914 0.2914 0.4948 0.4948 0.9549 0.9549 1.5044 1.5044 1.7304 1.7304 2.5714 2.5714 3.7335 3.7335 6.3507 6.3507 6.8470 6.8470 k = 0.0000 0.0000 0.0447 ( 5125 PWs) bands (ev): -11.6419 -11.6419 -11.1277 -11.1277 -9.9674 -9.9674 -8.9815 -8.9815 -2.9364 -2.9364 -1.4367 -1.4367 -0.5583 -0.5583 -0.4253 -0.4253 0.2543 0.2543 0.2885 0.2885 0.4881 0.4881 0.9527 0.9527 1.5108 1.5108 1.7402 1.7402 2.5500 2.5500 3.7594 3.7594 6.3344 6.3344 6.8404 6.8404 k = 0.0000 0.0000 0.0298 ( 5121 PWs) bands (ev): -11.6462 -11.6462 -11.1167 -11.1167 -9.9835 -9.9835 -8.9703 -8.9703 -2.9520 -2.9520 -1.4065 -1.4065 -0.5698 -0.5698 -0.4306 -0.4306 0.2564 0.2564 0.2896 0.2896 0.4834 0.4834 0.9510 0.9510 1.5158 1.5158 1.7474 1.7474 2.5343 2.5343 3.7783 3.7783 6.3225 6.3225 6.8349 6.8349 k = 0.0000 0.0000 0.0149 ( 5125 PWs) bands (ev): -11.6488 -11.6488 -11.1099 -11.1099 -9.9934 -9.9934 -8.9636 -8.9636 -2.9615 -2.9615 -1.3877 -1.3877 -0.5774 -0.5774 -0.4338 -0.4338 0.2556 0.2556 0.2923 0.2923 0.4805 0.4805 0.9499 0.9499 1.5189 1.5189 1.7519 1.7519 2.5247 2.5247 3.7899 3.7899 6.3152 6.3152 6.8313 6.8313 k = 0.0000 0.0000 0.0000 ( 5135 PWs) bands (ev): -11.6497 -11.6497 -11.1076 -11.1076 -9.9968 -9.9968 -8.9613 -8.9613 -2.9646 -2.9646 -1.3813 -1.3813 -0.5800 -0.5800 -0.4349 -0.4349 0.2550 0.2550 0.2936 0.2936 0.4795 0.4795 0.9495 0.9495 1.5199 1.5199 1.7534 1.7534 2.5215 2.5215 3.7938 3.7938 6.3127 6.3127 6.8301 6.8301 k = 0.0000 0.0000 0.0000 ( 5135 PWs) bands (ev): -11.6497 -11.6497 -11.1076 -11.1076 -9.9968 -9.9968 -8.9613 -8.9613 -2.9646 -2.9646 -1.3813 -1.3813 -0.5800 -0.5800 -0.4349 -0.4349 0.2550 0.2550 0.2936 0.2936 0.4795 0.4795 0.9495 0.9495 1.5199 1.5199 1.7534 1.7534 2.5215 2.5215 3.7938 3.7938 6.3127 6.3127 6.8301 6.8301 k =-0.0135 0.0072 0.0000 ( 5137 PWs) bands (ev): -11.6495 -11.6495 -11.1075 -11.1075 -9.9966 -9.9966 -8.9613 -8.9613 -2.9645 -2.9645 -1.3814 -1.3814 -0.5805 -0.5805 -0.4370 -0.4370 0.2539 0.2539 0.2926 0.2926 0.4788 0.4788 0.9485 0.9485 1.5191 1.5191 1.7528 1.7528 2.5214 2.5214 3.7936 3.7936 6.3183 6.3183 6.8331 6.8331 k =-0.0270 0.0144 0.0000 ( 5113 PWs) bands (ev): -11.6490 -11.6490 -11.1071 -11.1071 -9.9961 -9.9961 -8.9611 -8.9611 -2.9639 -2.9639 -1.3818 -1.3818 -0.5821 -0.5821 -0.4430 -0.4430 0.2508 0.2508 0.2896 0.2896 0.4770 0.4770 0.9454 0.9454 1.5166 1.5166 1.7510 1.7510 2.5214 2.5214 3.7930 3.7930 6.3349 6.3349 6.8420 6.8420 k =-0.0405 0.0215 0.0000 ( 5105 PWs) bands (ev): -11.6482 -11.6482 -11.1065 -11.1065 -9.9953 -9.9953 -8.9608 -8.9608 -2.9630 -2.9630 -1.3826 -1.3826 -0.5847 -0.5847 -0.4530 -0.4530 0.2456 0.2456 0.2846 0.2846 0.4739 0.4739 0.9402 0.9402 1.5125 1.5125 1.7481 1.7481 2.5212 2.5212 3.7920 3.7920 6.3625 6.3625 6.8566 6.8566 k =-0.0541 0.0287 0.0000 ( 5097 PWs) bands (ev): -11.6471 -11.6471 -11.1057 -11.1057 -9.9943 -9.9943 -8.9604 -8.9604 -2.9618 -2.9618 -1.3836 -1.3836 -0.5882 -0.5882 -0.4670 -0.4670 0.2386 0.2386 0.2777 0.2777 0.4696 0.4696 0.9330 0.9330 1.5070 1.5070 1.7441 1.7441 2.5210 2.5210 3.7906 3.7906 6.4008 6.4008 6.8770 6.8770 k =-0.0676 0.0359 0.0000 ( 5093 PWs) bands (ev): -11.6456 -11.6456 -11.1046 -11.1046 -9.9929 -9.9929 -8.9599 -8.9599 -2.9602 -2.9602 -1.3849 -1.3849 -0.5928 -0.5928 -0.4847 -0.4847 0.2298 0.2298 0.2690 0.2690 0.4642 0.4642 0.9236 0.9236 1.5001 1.5001 1.7391 1.7391 2.5207 2.5207 3.7888 3.7888 6.4495 6.4495 6.9028 6.9028 k =-0.0811 0.0431 0.0000 ( 5097 PWs) bands (ev): -11.6439 -11.6439 -11.1033 -11.1033 -9.9912 -9.9912 -8.9594 -8.9594 -2.9583 -2.9583 -1.3864 -1.3864 -0.5984 -0.5984 -0.5062 -0.5062 0.2193 0.2193 0.2586 0.2586 0.4578 0.4578 0.9122 0.9122 1.4922 1.4922 1.7330 1.7330 2.5204 2.5204 3.7867 3.7867 6.5082 6.5082 6.9337 6.9337 k =-0.0946 0.0502 0.0000 ( 5095 PWs) bands (ev): -11.6419 -11.6419 -11.1019 -11.1019 -9.9893 -9.9893 -8.9587 -8.9587 -2.9561 -2.9561 -1.3883 -1.3883 -0.6050 -0.6050 -0.5312 -0.5312 0.2073 0.2073 0.2468 0.2468 0.4504 0.4504 0.8988 0.8988 1.4833 1.4833 1.7260 1.7260 2.5200 2.5200 3.7843 3.7843 6.5766 6.5766 6.9693 6.9693 k =-0.1081 0.0574 0.0000 ( 5087 PWs) bands (ev): -11.6396 -11.6396 -11.1002 -11.1002 -9.9871 -9.9871 -8.9579 -8.9579 -2.9536 -2.9536 -1.3903 -1.3903 -0.6127 -0.6127 -0.5594 -0.5594 0.1939 0.1939 0.2339 0.2339 0.4422 0.4422 0.8834 0.8834 1.4736 1.4736 1.7181 1.7181 2.5195 2.5195 3.7816 3.7816 6.6541 6.6541 7.0093 7.0093 k =-0.1216 0.0646 0.0000 ( 5085 PWs) bands (ev): -11.6370 -11.6370 -11.0983 -11.0983 -9.9846 -9.9846 -8.9571 -8.9571 -2.9508 -2.9508 -1.3926 -1.3926 -0.6214 -0.6214 -0.5905 -0.5905 0.1792 0.1792 0.2200 0.2200 0.4331 0.4331 0.8662 0.8662 1.4635 1.4635 1.7094 1.7094 2.5189 2.5189 3.7786 3.7786 6.7402 6.7402 7.0530 7.0530 k =-0.1351 0.0718 0.0000 ( 5095 PWs) bands (ev): -11.6342 -11.6342 -11.0962 -11.0962 -9.9819 -9.9819 -8.9561 -8.9561 -2.9478 -2.9478 -1.3951 -1.3951 -0.6333 -0.6333 -0.6222 -0.6222 0.1632 0.1632 0.2054 0.2054 0.4231 0.4231 0.8473 0.8473 1.4530 1.4530 1.7000 1.7000 2.5183 2.5183 3.7753 3.7753 6.8343 6.8343 7.0999 7.0999 k =-0.1486 0.0789 0.0000 ( 5099 PWs) bands (ev): -11.6312 -11.6312 -11.0940 -11.0940 -9.9790 -9.9790 -8.9551 -8.9551 -2.9445 -2.9445 -1.3978 -1.3978 -0.6635 -0.6635 -0.6388 -0.6388 0.1460 0.1460 0.1905 0.1905 0.4125 0.4125 0.8269 0.8269 1.4423 1.4423 1.6900 1.6900 2.5175 2.5175 3.7718 3.7718 6.9356 6.9356 7.1492 7.1492 k =-0.1622 0.0861 0.0000 ( 5092 PWs) bands (ev): -11.6279 -11.6279 -11.0917 -11.0917 -9.9759 -9.9759 -8.9541 -8.9541 -2.9409 -2.9409 -1.4007 -1.4007 -0.7018 -0.7018 -0.6504 -0.6504 0.1277 0.1277 0.1754 0.1754 0.4012 0.4012 0.8052 0.8052 1.4315 1.4315 1.6795 1.6795 2.5167 2.5167 3.7682 3.7682 7.0432 7.0432 7.1991 7.1991 k =-0.1757 0.0933 0.0000 ( 5098 PWs) bands (ev): -11.6245 -11.6245 -11.0892 -11.0892 -9.9727 -9.9727 -8.9529 -8.9529 -2.9372 -2.9372 -1.4038 -1.4038 -0.7423 -0.7423 -0.6623 -0.6623 0.1085 0.1085 0.1602 0.1602 0.3892 0.3892 0.7825 0.7825 1.4208 1.4208 1.6686 1.6686 2.5158 2.5158 3.7643 3.7643 7.1546 7.1546 7.2138 7.2138 k =-0.1892 0.1005 0.0000 ( 5094 PWs) bands (ev): -11.6209 -11.6209 -11.0866 -11.0866 -9.9692 -9.9692 -8.9518 -8.9518 -2.9332 -2.9332 -1.4070 -1.4070 -0.7842 -0.7842 -0.6748 -0.6748 0.0885 0.0885 0.1451 0.1451 0.3766 0.3766 0.7591 0.7591 1.4101 1.4101 1.6574 1.6574 2.5149 2.5149 3.7603 3.7603 7.2103 7.2103 7.2765 7.2765 k =-0.2027 0.1076 0.0000 ( 5086 PWs) bands (ev): -11.6172 -11.6172 -11.0839 -11.0839 -9.9657 -9.9657 -8.9505 -8.9505 -2.9291 -2.9291 -1.4103 -1.4103 -0.8273 -0.8273 -0.6879 -0.6879 0.0681 0.0681 0.1301 0.1301 0.3634 0.3634 0.7353 0.7353 1.3997 1.3997 1.6459 1.6459 2.5139 2.5139 3.7562 3.7562 7.2138 7.2138 7.3492 7.3492 k =-0.2162 0.1148 0.0000 ( 5096 PWs) bands (ev): -11.6134 -11.6134 -11.0811 -11.0811 -9.9620 -9.9620 -8.9493 -8.9493 -2.9249 -2.9249 -1.4137 -1.4137 -0.8711 -0.8711 -0.7015 -0.7015 0.0475 0.0475 0.1151 0.1151 0.3498 0.3498 0.7114 0.7114 1.3895 1.3895 1.6343 1.6343 2.5129 2.5129 3.7519 3.7519 7.2146 7.2146 7.3975 7.3975 k =-0.2297 0.1220 0.0000 ( 5094 PWs) bands (ev): -11.6096 -11.6096 -11.0783 -11.0783 -9.9583 -9.9583 -8.9480 -8.9480 -2.9206 -2.9206 -1.4171 -1.4171 -0.9152 -0.9152 -0.7156 -0.7156 0.0269 0.0269 0.1001 0.1001 0.3357 0.3357 0.6877 0.6877 1.3796 1.3796 1.6227 1.6227 2.5118 2.5118 3.7476 3.7476 7.2138 7.2138 7.4407 7.4407 k =-0.2432 0.1292 0.0000 ( 5106 PWs) bands (ev): -11.6056 -11.6056 -11.0754 -11.0754 -9.9546 -9.9546 -8.9467 -8.9467 -2.9162 -2.9162 -1.4206 -1.4206 -0.9593 -0.9593 -0.7301 -0.7301 0.0064 0.0064 0.0851 0.0851 0.3213 0.3213 0.6644 0.6644 1.3699 1.3699 1.6112 1.6112 2.5106 2.5106 3.7433 3.7433 7.2115 7.2115 7.4789 7.4789 k =-0.2568 0.1363 0.0000 ( 5104 PWs) bands (ev): -11.6016 -11.6016 -11.0725 -11.0725 -9.9508 -9.9508 -8.9454 -8.9454 -2.9118 -2.9118 -1.4242 -1.4242 -1.0030 -1.0030 -0.7449 -0.7449 -0.0136 -0.0136 0.0702 0.0702 0.3066 0.3066 0.6418 0.6418 1.3605 1.3605 1.5998 1.5998 2.5095 2.5095 3.7389 3.7389 7.2079 7.2079 7.5114 7.5114 k =-0.2703 0.1435 0.0000 ( 5122 PWs) bands (ev): -11.5977 -11.5977 -11.0697 -11.0697 -9.9470 -9.9470 -8.9442 -8.9442 -2.9073 -2.9073 -1.4277 -1.4277 -1.0461 -1.0461 -0.7599 -0.7599 -0.0330 -0.0330 0.0552 0.0552 0.2919 0.2919 0.6201 0.6201 1.3515 1.3515 1.5886 1.5886 2.5083 2.5083 3.7346 3.7346 7.2031 7.2031 7.5379 7.5379 k =-0.2838 0.1507 0.0000 ( 5116 PWs) bands (ev): -11.5938 -11.5938 -11.0668 -11.0668 -9.9432 -9.9432 -8.9429 -8.9429 -2.9029 -2.9029 -1.4312 -1.4312 -1.0882 -1.0882 -0.7750 -0.7750 -0.0517 -0.0517 0.0402 0.0402 0.2771 0.2771 0.5995 0.5995 1.3428 1.3428 1.5777 1.5777 2.5072 2.5072 3.7303 3.7303 7.1970 7.1970 7.5585 7.5585 k =-0.2973 0.1579 0.0000 ( 5110 PWs) bands (ev): -11.5899 -11.5899 -11.0640 -11.0640 -9.9396 -9.9396 -8.9416 -8.9416 -2.8985 -2.8985 -1.4346 -1.4346 -1.1291 -1.1291 -0.7900 -0.7900 -0.0696 -0.0696 0.0253 0.0253 0.2626 0.2626 0.5802 0.5802 1.3345 1.3345 1.5673 1.5673 2.5060 2.5060 3.7260 3.7260 7.1901 7.1901 7.5735 7.5735 k =-0.3108 0.1650 0.0000 ( 5110 PWs) bands (ev): -11.5862 -11.5862 -11.0613 -11.0613 -9.9360 -9.9360 -8.9404 -8.9404 -2.8943 -2.8943 -1.4380 -1.4380 -1.1685 -1.1685 -0.8048 -0.8048 -0.0865 -0.0865 0.0104 0.0104 0.2484 0.2484 0.5620 0.5620 1.3265 1.3265 1.5573 1.5573 2.5049 2.5049 3.7219 3.7219 7.1822 7.1822 7.5836 7.5836 k =-0.3243 0.1722 0.0000 ( 5106 PWs) bands (ev): -11.5825 -11.5825 -11.0586 -11.0586 -9.9325 -9.9325 -8.9392 -8.9392 -2.8901 -2.8901 -1.4413 -1.4413 -1.2061 -1.2061 -0.8193 -0.8193 -0.1024 -0.1024 -0.0043 -0.0043 0.2347 0.2347 0.5453 0.5453 1.3190 1.3190 1.5477 1.5477 2.5038 2.5038 3.7179 3.7179 7.1738 7.1738 7.5896 7.5896 k =-0.3378 0.1794 0.0000 ( 5118 PWs) bands (ev): -11.5790 -11.5790 -11.0561 -11.0561 -9.9291 -9.9291 -8.9381 -8.9381 -2.8860 -2.8860 -1.4444 -1.4444 -1.2419 -1.2419 -0.8334 -0.8334 -0.1172 -0.1172 -0.0188 -0.0188 0.2217 0.2217 0.5299 0.5299 1.3118 1.3118 1.5388 1.5388 2.5027 2.5027 3.7141 3.7141 7.1649 7.1649 7.5921 7.5921 k =-0.3514 0.1866 0.0000 ( 5120 PWs) bands (ev): -11.5757 -11.5757 -11.0537 -11.0537 -9.9259 -9.9259 -8.9370 -8.9370 -2.8822 -2.8822 -1.4474 -1.4474 -1.2755 -1.2755 -0.8470 -0.8470 -0.1308 -0.1308 -0.0330 -0.0330 0.2094 0.2094 0.5159 0.5159 1.3051 1.3051 1.5304 1.5304 2.5017 2.5017 3.7104 3.7104 7.1558 7.1558 7.5921 7.5921 k =-0.3649 0.1937 0.0000 ( 5116 PWs) bands (ev): -11.5726 -11.5726 -11.0514 -11.0514 -9.9229 -9.9229 -8.9360 -8.9360 -2.8786 -2.8786 -1.4502 -1.4502 -1.3068 -1.3068 -0.8598 -0.8598 -0.1432 -0.1432 -0.0467 -0.0467 0.1980 0.1980 0.5032 0.5032 1.2988 1.2988 1.5227 1.5227 2.5008 2.5008 3.7070 3.7070 7.1467 7.1467 7.5902 7.5902 k =-0.3784 0.2009 0.0000 ( 5112 PWs) bands (ev): -11.5696 -11.5696 -11.0493 -11.0493 -9.9201 -9.9201 -8.9350 -8.9350 -2.8751 -2.8751 -1.4528 -1.4528 -1.3356 -1.3356 -0.8719 -0.8719 -0.1544 -0.1544 -0.0598 -0.0598 0.1876 0.1876 0.4918 0.4918 1.2931 1.2931 1.5156 1.5156 2.4999 2.4999 3.7038 3.7038 7.1378 7.1378 7.5871 7.5871 k =-0.3919 0.2081 0.0000 ( 5122 PWs) bands (ev): -11.5670 -11.5670 -11.0474 -11.0474 -9.9176 -9.9176 -8.9342 -8.9342 -2.8720 -2.8720 -1.4552 -1.4552 -1.3617 -1.3617 -0.8830 -0.8830 -0.1644 -0.1644 -0.0721 -0.0721 0.1781 0.1781 0.4818 0.4818 1.2878 1.2878 1.5092 1.5092 2.4990 2.4990 3.7009 3.7009 7.1292 7.1292 7.5831 7.5831 k =-0.4054 0.2153 0.0000 ( 5122 PWs) bands (ev): -11.5646 -11.5646 -11.0456 -11.0456 -9.9153 -9.9153 -8.9334 -8.9334 -2.8692 -2.8692 -1.4573 -1.4573 -1.3851 -1.3851 -0.8930 -0.8930 -0.1731 -0.1731 -0.0835 -0.0835 0.1698 0.1698 0.4730 0.4730 1.2831 1.2831 1.5035 1.5035 2.4983 2.4983 3.6983 3.6983 7.1212 7.1212 7.5789 7.5789 k =-0.4189 0.2224 0.0000 ( 5114 PWs) bands (ev): -11.5624 -11.5624 -11.0441 -11.0441 -9.9133 -9.9133 -8.9327 -8.9327 -2.8667 -2.8667 -1.4592 -1.4592 -1.4056 -1.4056 -0.9020 -0.9020 -0.1806 -0.1806 -0.0937 -0.0937 0.1626 0.1626 0.4654 0.4654 1.2790 1.2790 1.4986 1.4986 2.4976 2.4976 3.6959 3.6959 7.1140 7.1140 7.5746 7.5746 k =-0.4324 0.2296 0.0000 ( 5120 PWs) bands (ev): -11.5606 -11.5606 -11.0428 -11.0428 -9.9115 -9.9115 -8.9321 -8.9321 -2.8645 -2.8645 -1.4609 -1.4609 -1.4232 -1.4232 -0.9097 -0.9097 -0.1869 -0.1869 -0.1027 -0.1027 0.1564 0.1564 0.4591 0.4591 1.2754 1.2754 1.4944 1.4944 2.4971 2.4971 3.6939 3.6939 7.1076 7.1076 7.5706 7.5706 k =-0.4459 0.2368 0.0000 ( 5116 PWs) bands (ev): -11.5591 -11.5591 -11.0417 -11.0417 -9.9101 -9.9101 -8.9316 -8.9316 -2.8627 -2.8627 -1.4622 -1.4622 -1.4376 -1.4376 -0.9161 -0.9161 -0.1920 -0.1920 -0.1103 -0.1103 0.1514 0.1514 0.4539 0.4539 1.2725 1.2725 1.4910 1.4910 2.4966 2.4966 3.6923 3.6923 7.1022 7.1022 7.5670 7.5670 k =-0.4595 0.2440 0.0000 ( 5128 PWs) bands (ev): -11.5579 -11.5579 -11.0408 -11.0408 -9.9089 -9.9089 -8.9313 -8.9313 -2.8613 -2.8613 -1.4633 -1.4633 -1.4489 -1.4489 -0.9212 -0.9212 -0.1959 -0.1959 -0.1164 -0.1164 0.1475 0.1475 0.4499 0.4499 1.2702 1.2702 1.4883 1.4883 2.4962 2.4962 3.6910 3.6910 7.0979 7.0979 7.5641 7.5641 k =-0.4730 0.2511 0.0000 ( 5128 PWs) bands (ev): -11.5571 -11.5571 -11.0402 -11.0402 -9.9081 -9.9081 -8.9310 -8.9310 -2.8602 -2.8602 -1.4640 -1.4640 -1.4571 -1.4571 -0.9249 -0.9249 -0.1986 -0.1986 -0.1208 -0.1208 0.1447 0.1447 0.4471 0.4471 1.2685 1.2685 1.4864 1.4864 2.4960 2.4960 3.6901 3.6901 7.0948 7.0948 7.5619 7.5619 k =-0.4865 0.2583 0.0000 ( 5132 PWs) bands (ev): -11.5565 -11.5565 -11.0398 -11.0398 -9.9076 -9.9076 -8.9308 -8.9308 -2.8596 -2.8596 -1.4644 -1.4644 -1.4621 -1.4621 -0.9271 -0.9271 -0.2003 -0.2003 -0.1235 -0.1235 0.1430 0.1430 0.4453 0.4453 1.2675 1.2675 1.4852 1.4852 2.4958 2.4958 3.6895 3.6895 7.0929 7.0929 7.5606 7.5606 k =-0.5000 0.2655 0.0000 ( 5140 PWs) bands (ev): -11.5564 -11.5564 -11.0397 -11.0397 -9.9075 -9.9075 -8.9308 -8.9308 -2.8594 -2.8594 -1.4642 -1.4642 -1.4641 -1.4641 -0.9278 -0.9278 -0.2008 -0.2008 -0.1244 -0.1244 0.1424 0.1424 0.4448 0.4448 1.2672 1.2672 1.4848 1.4848 2.4958 2.4958 3.6893 3.6893 7.0922 7.0922 7.5601 7.5601 k =-0.5000 0.2655 0.0000 ( 5140 PWs) bands (ev): -11.5564 -11.5564 -11.0397 -11.0397 -9.9075 -9.9075 -8.9308 -8.9308 -2.8594 -2.8594 -1.4642 -1.4642 -1.4641 -1.4641 -0.9278 -0.9278 -0.2008 -0.2008 -0.1244 -0.1244 0.1424 0.1424 0.4448 0.4448 1.2672 1.2672 1.4848 1.4848 2.4958 2.4958 3.6893 3.6893 7.0922 7.0922 7.5601 7.5601 k =-0.4928 0.2790-0.0000 ( 5132 PWs) bands (ev): -11.5559 -11.5559 -11.0397 -11.0397 -9.9070 -9.9070 -8.9314 -8.9314 -2.8592 -2.8592 -1.4687 -1.4687 -1.4615 -1.4615 -0.9283 -0.9283 -0.2064 -0.2064 -0.1220 -0.1220 0.1387 0.1387 0.4491 0.4491 1.2689 1.2689 1.4854 1.4854 2.4964 2.4964 3.6875 3.6875 7.0963 7.0963 7.5659 7.5659 k =-0.4856 0.2925-0.0000 ( 5136 PWs) bands (ev): -11.5545 -11.5545 -11.0397 -11.0397 -9.9057 -9.9057 -8.9334 -8.9334 -2.8588 -2.8588 -1.4774 -1.4774 -1.4585 -1.4585 -0.9300 -0.9300 -0.2209 -0.2209 -0.1167 -0.1167 0.1278 0.1278 0.4617 0.4617 1.2735 1.2735 1.4871 1.4871 2.4983 2.4983 3.6823 3.6823 7.1087 7.1087 7.5830 7.5830 k =-0.4785 0.3061-0.0000 ( 5138 PWs) bands (ev): -11.5522 -11.5522 -11.0398 -11.0398 -9.9035 -9.9035 -8.9366 -8.9366 -2.8580 -2.8580 -1.4911 -1.4911 -1.4542 -1.4542 -0.9327 -0.9327 -0.2409 -0.2409 -0.1109 -0.1109 0.1108 0.1108 0.4811 0.4811 1.2803 1.2803 1.4896 1.4896 2.5020 2.5020 3.6740 3.6740 7.1293 7.1293 7.6113 7.6113 k =-0.4713 0.3196-0.0000 ( 5134 PWs) bands (ev): -11.5489 -11.5489 -11.0399 -11.0399 -9.9004 -9.9004 -8.9410 -8.9410 -2.8569 -2.8569 -1.5101 -1.5101 -1.4485 -1.4485 -0.9365 -0.9365 -0.2636 -0.2636 -0.1061 -0.1061 0.0891 0.0891 0.5056 0.5056 1.2880 1.2880 1.4929 1.4929 2.5080 2.5080 3.6628 3.6628 7.1579 7.1579 7.6505 7.6505 k =-0.4641 0.3331-0.0000 ( 5126 PWs) bands (ev): -11.5447 -11.5447 -11.0400 -11.0400 -9.8965 -9.8965 -8.9467 -8.9467 -2.8556 -2.8556 -1.5342 -1.5342 -1.4412 -1.4412 -0.9414 -0.9414 -0.2870 -0.2870 -0.1035 -0.1035 0.0652 0.0652 0.5331 0.5331 1.2953 1.2953 1.4962 1.4962 2.5172 2.5172 3.6496 3.6496 7.1946 7.1946 7.7002 7.7002 k =-0.4569 0.3466-0.0000 ( 5126 PWs) bands (ev): -11.5396 -11.5396 -11.0402 -11.0402 -9.8917 -9.8917 -8.9537 -8.9537 -2.8541 -2.8541 -1.5634 -1.5634 -1.4324 -1.4324 -0.9473 -0.9473 -0.3099 -0.3099 -0.1048 -0.1048 0.0418 0.0418 0.5619 0.5619 1.3011 1.3011 1.4990 1.4990 2.5303 2.5303 3.6348 3.6348 7.2391 7.2391 7.7597 7.7597 k =-0.4497 0.3602-0.0000 ( 5122 PWs) bands (ev): -11.5337 -11.5337 -11.0405 -11.0405 -9.8860 -9.8860 -8.9619 -8.9619 -2.8525 -2.8525 -1.5973 -1.5973 -1.4221 -1.4221 -0.9541 -0.9541 -0.3310 -0.3310 -0.1121 -0.1121 0.0228 0.0228 0.5903 0.5903 1.3043 1.3043 1.5004 1.5004 2.5482 2.5482 3.6192 3.6192 7.2913 7.2913 7.8272 7.8272 k =-0.4426 0.3737-0.0000 ( 5120 PWs) bands (ev): -11.5269 -11.5269 -11.0408 -11.0408 -9.8795 -9.8795 -8.9713 -8.9713 -2.8507 -2.8507 -1.6357 -1.6357 -1.4103 -1.4103 -0.9618 -0.9618 -0.3498 -0.3498 -0.1273 -0.1273 0.0113 0.0113 0.6170 0.6170 1.3045 1.3045 1.4996 1.4996 2.5713 2.5713 3.6037 3.6037 7.3509 7.3509 7.8669 7.8669 k =-0.4354 0.3872-0.0000 ( 5124 PWs) bands (ev): -11.5192 -11.5192 -11.0414 -11.0414 -9.8722 -9.8722 -8.9818 -8.9818 -2.8490 -2.8490 -1.6782 -1.6782 -1.3971 -1.3971 -0.9701 -0.9701 -0.3659 -0.3659 -0.1497 -0.1497 0.0077 0.0077 0.6408 0.6408 1.3012 1.3012 1.4961 1.4961 2.6001 2.6001 3.5889 3.5889 7.4177 7.4177 7.8831 7.8831 k =-0.4282 0.4007-0.0000 ( 5128 PWs) bands (ev): -11.5108 -11.5108 -11.0421 -11.0421 -9.8641 -9.8641 -8.9935 -8.9935 -2.8473 -2.8473 -1.7242 -1.7242 -1.3824 -1.3824 -0.9789 -0.9789 -0.3790 -0.3790 -0.1763 -0.1763 0.0102 0.0102 0.6609 0.6609 1.2938 1.2938 1.4897 1.4897 2.6346 2.6346 3.5756 3.5756 7.4913 7.4913 7.8994 7.8994 k =-0.4210 0.4142-0.0000 ( 5128 PWs) bands (ev): -11.5016 -11.5016 -11.0429 -11.0429 -9.8553 -9.8553 -9.0063 -9.0063 -2.8457 -2.8457 -1.7733 -1.7733 -1.3664 -1.3664 -0.9880 -0.9880 -0.3893 -0.3893 -0.2042 -0.2042 0.0165 0.0165 0.6767 0.6767 1.2821 1.2821 1.4806 1.4806 2.6744 2.6744 3.5644 3.5644 7.5715 7.5715 7.9164 7.9164 k =-0.4138 0.4278-0.0000 ( 5114 PWs) bands (ev): -11.4917 -11.4917 -11.0440 -11.0440 -9.8456 -9.8456 -9.0201 -9.0201 -2.8442 -2.8442 -1.8248 -1.8248 -1.3492 -1.3492 -0.9969 -0.9969 -0.3971 -0.3971 -0.2314 -0.2314 0.0252 0.0252 0.6878 0.6878 1.2656 1.2656 1.4697 1.4697 2.7189 2.7189 3.5558 3.5558 7.6577 7.6577 7.9339 7.9339 k =-0.4067 0.4413-0.0000 ( 5120 PWs) bands (ev): -11.4811 -11.4811 -11.0454 -11.0454 -9.8352 -9.8352 -9.0350 -9.0350 -2.8430 -2.8430 -1.8783 -1.8783 -1.3308 -1.3308 -1.0056 -1.0056 -0.4026 -0.4026 -0.2562 -0.2562 0.0356 0.0356 0.6939 0.6939 1.2441 1.2441 1.4575 1.4575 2.7675 2.7675 3.5501 3.5501 7.7494 7.7494 7.9514 7.9514 k =-0.3995 0.4548-0.0000 ( 5124 PWs) bands (ev): -11.4699 -11.4699 -11.0471 -11.0471 -9.8241 -9.8241 -9.0508 -9.0508 -2.8420 -2.8420 -1.9333 -1.9333 -1.3114 -1.3114 -1.0135 -1.0135 -0.4064 -0.4064 -0.2777 -0.2777 0.0469 0.0469 0.6952 0.6952 1.2173 1.2173 1.4449 1.4449 2.8194 2.8194 3.5477 3.5477 7.8459 7.8459 7.9688 7.9688 k =-0.3923 0.4683-0.0000 ( 5120 PWs) bands (ev): -11.4580 -11.4580 -11.0492 -11.0492 -9.8122 -9.8122 -9.0676 -9.0676 -2.8414 -2.8414 -1.9890 -1.9890 -1.2909 -1.2909 -1.0205 -1.0205 -0.4090 -0.4090 -0.2950 -0.2950 0.0587 0.0587 0.6920 0.6920 1.1854 1.1854 1.4323 1.4323 2.8737 2.8737 3.5484 3.5484 7.9442 7.9442 7.9874 7.9874 k =-0.3851 0.4819-0.0000 ( 5108 PWs) bands (ev): -11.4456 -11.4456 -11.0516 -11.0516 -9.7997 -9.7997 -9.0852 -9.0852 -2.8410 -2.8410 -2.0452 -2.0452 -1.2697 -1.2697 -1.0262 -1.0262 -0.4110 -0.4110 -0.3074 -0.3074 0.0706 0.0706 0.6848 0.6848 1.1488 1.1488 1.4203 1.4203 2.9298 2.9298 3.5523 3.5523 7.9940 7.9940 8.0561 8.0561 k =-0.3779 0.4954-0.0000 ( 5100 PWs) bands (ev): -11.4328 -11.4328 -11.0545 -11.0545 -9.7865 -9.7865 -9.1036 -9.1036 -2.8409 -2.8409 -2.1014 -2.1014 -1.2478 -1.2478 -1.0303 -1.0303 -0.4127 -0.4127 -0.3148 -0.3148 0.0821 0.0821 0.6743 0.6743 1.1080 1.1080 1.4087 1.4087 2.9868 2.9868 3.5592 3.5592 8.0069 8.0069 8.1615 8.1615 k =-0.3707 0.5089-0.0000 ( 5108 PWs) bands (ev): -11.4195 -11.4195 -11.0578 -11.0578 -9.7727 -9.7727 -9.1229 -9.1229 -2.8411 -2.8411 -2.1571 -2.1571 -1.2254 -1.2254 -1.0323 -1.0323 -0.4141 -0.4141 -0.3172 -0.3172 0.0929 0.0929 0.6615 0.6615 1.0637 1.0637 1.3978 1.3978 3.0441 3.0441 3.5686 3.5686 8.0151 8.0151 8.2692 8.2692 k =-0.3636 0.5224-0.0000 ( 5104 PWs) bands (ev): -11.4058 -11.4058 -11.0616 -11.0616 -9.7583 -9.7583 -9.1428 -9.1428 -2.8415 -2.8415 -2.2119 -2.2119 -1.2028 -1.2028 -1.0322 -1.0322 -0.4148 -0.4148 -0.3152 -0.3152 0.1024 0.1024 0.6475 0.6475 1.0163 1.0163 1.3874 1.3874 3.1012 3.1012 3.5802 3.5802 8.0188 8.0188 8.3766 8.3766 k =-0.3564 0.5360-0.0000 ( 5102 PWs) bands (ev): -11.3918 -11.3918 -11.0660 -11.0660 -9.7433 -9.7433 -9.1633 -9.1633 -2.8421 -2.8421 -2.2657 -2.2657 -1.1802 -1.1802 -1.0294 -1.0294 -0.4143 -0.4143 -0.3098 -0.3098 0.1102 0.1102 0.6334 0.6334 0.9666 0.9666 1.3774 1.3774 3.1576 3.1576 3.5935 3.5935 8.0176 8.0176 8.4809 8.4809 k =-0.3492 0.5495-0.0000 ( 5104 PWs) bands (ev): -11.3775 -11.3775 -11.0710 -11.0710 -9.7277 -9.7277 -9.1845 -9.1845 -2.8426 -2.8426 -2.3180 -2.3180 -1.1577 -1.1577 -1.0240 -1.0240 -0.4122 -0.4122 -0.3016 -0.3016 0.1157 0.1157 0.6204 0.6204 0.9152 0.9152 1.3678 1.3678 3.2129 3.2129 3.6080 3.6080 8.0113 8.0113 8.5231 8.5231 k =-0.3420 0.5630-0.0000 ( 5094 PWs) bands (ev): -11.3631 -11.3631 -11.0766 -11.0766 -9.7116 -9.7116 -9.2061 -9.2061 -2.8430 -2.8430 -2.3686 -2.3686 -1.1356 -1.1356 -1.0158 -1.0158 -0.4083 -0.4083 -0.2911 -0.2911 0.1187 0.1187 0.6094 0.6094 0.8630 0.8630 1.3586 1.3586 3.2666 3.2666 3.6232 3.6232 8.0001 8.0001 8.4609 8.4609 k =-0.3348 0.5765-0.0000 ( 5094 PWs) bands (ev): -11.3486 -11.3486 -11.0829 -11.0829 -9.6950 -9.6950 -9.2283 -9.2283 -2.8430 -2.8430 -2.4173 -2.4173 -1.1139 -1.1139 -1.0049 -1.0049 -0.4026 -0.4026 -0.2789 -0.2789 0.1191 0.1191 0.6008 0.6008 0.8109 0.8109 1.3496 1.3496 3.3185 3.3185 3.6385 3.6385 7.9844 7.9844 8.4005 8.4005 k =-0.3277 0.5900-0.0000 ( 5102 PWs) bands (ev): -11.3340 -11.3340 -11.0899 -11.0899 -9.6779 -9.6779 -9.2508 -9.2508 -2.8426 -2.8426 -2.4639 -2.4639 -1.0926 -1.0926 -0.9917 -0.9917 -0.3953 -0.3953 -0.2651 -0.2651 0.1172 0.1172 0.5940 0.5940 0.7608 0.7608 1.3408 1.3408 3.3682 3.3682 3.6534 3.6534 7.9649 7.9649 8.3430 8.3430 k =-0.3205 0.6036-0.0000 ( 5102 PWs) bands (ev): -11.3194 -11.3194 -11.0975 -11.0975 -9.6603 -9.6603 -9.2737 -9.2737 -2.8416 -2.8416 -2.5082 -2.5082 -1.0715 -1.0715 -0.9768 -0.9768 -0.3867 -0.3867 -0.2501 -0.2501 0.1138 0.1138 0.5857 0.5857 0.7166 0.7166 1.3322 1.3322 3.4156 3.4156 3.6675 3.6675 7.9426 7.9426 8.2889 8.2889 k =-0.3205 0.6036-0.0000 ( 5102 PWs) bands (ev): -11.3194 -11.3194 -11.0975 -11.0975 -9.6603 -9.6603 -9.2737 -9.2737 -2.8416 -2.8416 -2.5082 -2.5082 -1.0715 -1.0715 -0.9768 -0.9768 -0.3867 -0.3867 -0.2501 -0.2501 0.1138 0.1138 0.5857 0.5857 0.7166 0.7166 1.3322 1.3322 3.4156 3.4156 3.6675 3.6675 7.9426 7.9426 8.2889 8.2889 k =-0.3205 0.6036 0.0149 ( 5100 PWs) bands (ev): -11.3189 -11.3189 -11.0982 -11.0982 -9.6593 -9.6593 -9.2745 -9.2745 -2.8401 -2.8401 -2.5072 -2.5072 -1.0770 -1.0770 -0.9799 -0.9799 -0.3875 -0.3875 -0.2476 -0.2476 0.1128 0.1128 0.5673 0.5673 0.7467 0.7467 1.3316 1.3316 3.4077 3.4077 3.6681 3.6681 7.9429 7.9429 8.2930 8.2930 k =-0.3205 0.6036 0.0298 ( 5097 PWs) bands (ev): -11.3176 -11.3176 -11.1001 -11.1001 -9.6562 -9.6562 -9.2771 -9.2771 -2.8357 -2.8357 -2.5043 -2.5043 -1.0940 -1.0940 -0.9874 -0.9874 -0.3917 -0.3917 -0.2409 -0.2409 0.1114 0.1114 0.5383 0.5383 0.8103 0.8103 1.3298 1.3298 3.3853 3.3853 3.6686 3.6686 7.9439 7.9439 8.3052 8.3052 k =-0.3205 0.6036 0.0447 ( 5103 PWs) bands (ev): -11.3153 -11.3153 -11.1033 -11.1033 -9.6511 -9.6511 -9.2815 -9.2815 -2.8284 -2.8284 -2.4995 -2.4995 -1.1225 -1.1225 -0.9960 -0.9960 -0.4024 -0.4024 -0.2341 -0.2341 0.1146 0.1146 0.5190 0.5190 0.8854 0.8854 1.3273 1.3273 3.3513 3.3513 3.6669 3.6669 7.9459 7.9459 8.3250 8.3250 k =-0.3205 0.6036 0.0596 ( 5109 PWs) bands (ev): -11.3122 -11.3122 -11.1078 -11.1078 -9.6441 -9.6441 -9.2875 -9.2875 -2.8183 -2.8183 -2.4934 -2.4934 -1.1599 -1.1599 -1.0044 -1.0044 -0.4205 -0.4205 -0.2345 -0.2345 0.1301 0.1301 0.5133 0.5133 0.9637 0.9637 1.3249 1.3249 3.3089 3.3089 3.6606 3.6606 7.9495 7.9495 8.3519 8.3519 k =-0.3205 0.6036 0.0745 ( 5111 PWs) bands (ev): -11.3083 -11.3083 -11.1133 -11.1133 -9.6353 -9.6353 -9.2951 -9.2951 -2.8054 -2.8054 -2.4863 -2.4863 -1.2023 -1.2023 -1.0134 -1.0134 -0.4448 -0.4448 -0.2474 -0.2474 0.1626 0.1626 0.5200 0.5200 1.0403 1.0403 1.3242 1.3242 3.2613 3.2613 3.6482 3.6482 7.9551 7.9551 8.3854 8.3854 k =-0.3205 0.6036 0.0894 ( 5113 PWs) bands (ev): -11.3035 -11.3035 -11.1200 -11.1200 -9.6248 -9.6248 -9.3043 -9.3043 -2.7899 -2.7899 -2.4788 -2.4788 -1.2459 -1.2459 -1.0244 -1.0244 -0.4730 -0.4730 -0.2718 -0.2718 0.2109 0.2109 0.5366 0.5366 1.1095 1.1095 1.3283 1.3283 3.2113 3.2113 3.6288 3.6288 7.9633 7.9633 8.4247 8.4247 k =-0.3205 0.6036 0.1043 ( 5109 PWs) bands (ev): -11.2979 -11.2979 -11.1275 -11.1275 -9.6126 -9.6126 -9.3150 -9.3150 -2.7718 -2.7718 -2.4717 -2.4717 -1.2878 -1.2878 -1.0388 -1.0388 -0.5026 -0.5026 -0.3031 -0.3031 0.2697 0.2697 0.5606 0.5606 1.1640 1.1640 1.3428 1.3428 3.1617 3.1617 3.6021 3.6021 7.9745 7.9745 8.4693 8.4693 k =-0.3205 0.6036 0.1192 ( 5105 PWs) bands (ev): -11.2916 -11.2916 -11.1359 -11.1359 -9.5991 -9.5991 -9.3270 -9.3270 -2.7514 -2.7514 -2.4658 -2.4658 -1.3256 -1.3256 -1.0578 -1.0578 -0.5311 -0.5311 -0.3373 -0.3373 0.3338 0.3338 0.5897 0.5897 1.1980 1.1980 1.3716 1.3716 3.1155 3.1155 3.5681 3.5681 7.9889 7.9889 8.5188 8.5188 k =-0.3205 0.6036 0.1341 ( 5108 PWs) bands (ev): -11.2845 -11.2845 -11.1451 -11.1451 -9.5842 -9.5842 -9.3404 -9.3404 -2.7289 -2.7289 -2.4622 -2.4622 -1.3575 -1.3575 -1.0823 -1.0823 -0.5557 -0.5557 -0.3716 -0.3716 0.3988 0.3988 0.6219 0.6219 1.2155 1.2155 1.4094 1.4094 3.0757 3.0757 3.5272 3.5272 8.0068 8.0068 8.5725 8.5725 k =-0.3205 0.6036 0.1490 ( 5110 PWs) bands (ev): -11.2767 -11.2767 -11.1548 -11.1548 -9.5682 -9.5682 -9.3549 -9.3549 -2.7045 -2.7045 -2.4615 -2.4615 -1.3818 -1.3818 -1.1124 -1.1124 -0.5747 -0.5747 -0.4049 -0.4049 0.4613 0.4613 0.6549 0.6549 1.2266 1.2266 1.4453 1.4453 3.0453 3.0453 3.4801 3.4801 8.0284 8.0284 8.5785 8.5785 k =-0.3205 0.6036 0.1639 ( 5109 PWs) bands (ev): -11.2683 -11.2683 -11.1650 -11.1650 -9.5514 -9.5514 -9.3705 -9.3705 -2.6787 -2.6787 -2.4647 -2.4647 -1.3975 -1.3975 -1.1476 -1.1476 -0.5870 -0.5870 -0.4364 -0.4364 0.5190 0.5190 0.6858 0.6858 1.2388 1.2388 1.4715 1.4715 3.0272 3.0272 3.4279 3.4279 8.0538 8.0538 8.5146 8.5146 k =-0.3205 0.6036 0.1788 ( 5105 PWs) bands (ev): -11.2593 -11.2593 -11.1755 -11.1755 -9.5337 -9.5337 -9.3870 -9.3870 -2.6517 -2.6517 -2.4722 -2.4722 -1.4039 -1.4039 -1.1864 -1.1864 -0.5924 -0.5924 -0.4659 -0.4659 0.5707 0.5707 0.7109 0.7109 1.2569 1.2569 1.4838 1.4838 3.0231 3.0231 3.3718 3.3718 8.0830 8.0830 8.4531 8.4531 k =-0.3205 0.6036 0.1937 ( 5104 PWs) bands (ev): -11.2498 -11.2498 -11.1863 -11.1863 -9.5155 -9.5155 -9.4043 -9.4043 -2.6241 -2.6241 -2.4843 -2.4843 -1.4007 -1.4007 -1.2270 -1.2270 -0.5916 -0.5916 -0.4931 -0.4931 0.6159 0.6159 0.7271 0.7271 1.2833 1.2833 1.4810 1.4810 3.0339 3.0339 3.3133 3.3133 8.1161 8.1161 8.3944 8.3944 k =-0.3205 0.6036 0.2086 ( 5103 PWs) bands (ev): -11.2398 -11.2398 -11.1972 -11.1972 -9.4969 -9.4969 -9.4222 -9.4222 -2.5965 -2.5965 -2.5006 -2.5006 -1.3882 -1.3882 -1.2674 -1.2674 -0.5851 -0.5851 -0.5177 -0.5177 0.6545 0.6545 0.7323 0.7323 1.3175 1.3175 1.4638 1.4638 3.0589 3.0589 3.2541 3.2541 8.1531 8.1531 8.3390 8.3390 k =-0.3205 0.6036 0.2235 ( 5099 PWs) bands (ev): -11.2295 -11.2295 -11.2081 -11.2081 -9.4781 -9.4781 -9.4406 -9.4406 -2.5695 -2.5695 -2.5208 -2.5208 -1.3674 -1.3674 -1.3054 -1.3054 -0.5739 -0.5739 -0.5397 -0.5397 0.6863 0.6863 0.7265 0.7265 1.3570 1.3570 1.4347 1.4347 3.0961 3.0961 3.1965 3.1965 8.1940 8.1940 8.2870 8.2870 k =-0.3205 0.6036 0.2384 ( 5098 PWs) bands (ev): -11.2189 -11.2189 -11.2189 -11.2189 -9.4593 -9.4593 -9.4593 -9.4593 -2.5440 -2.5440 -2.5440 -2.5440 -1.3393 -1.3393 -1.3393 -1.3393 -0.5585 -0.5585 -0.5585 -0.5585 0.7107 0.7107 0.7107 0.7107 1.3977 1.3977 1.3977 1.3977 3.1429 3.1429 3.1429 3.1429 8.2387 8.2387 8.2387 8.2387 k =-0.3205 0.6036 0.2384 ( 5098 PWs) bands (ev): -11.2189 -11.2189 -11.2189 -11.2189 -9.4593 -9.4593 -9.4593 -9.4593 -2.5440 -2.5440 -2.5440 -2.5440 -1.3393 -1.3393 -1.3393 -1.3393 -0.5585 -0.5585 -0.5585 -0.5585 0.7107 0.7107 0.7107 0.7107 1.3977 1.3977 1.3977 1.3977 3.1429 3.1429 3.1429 3.1429 8.2387 8.2387 8.2387 8.2387 k =-0.3277 0.5900 0.2384 ( 5102 PWs) bands (ev): -11.2246 -11.2246 -11.2246 -11.2246 -9.4547 -9.4547 -9.4547 -9.4547 -2.5369 -2.5369 -2.5369 -2.5369 -1.3074 -1.3074 -1.3074 -1.3074 -0.5747 -0.5747 -0.5747 -0.5747 0.6983 0.6983 0.6983 0.6983 1.3722 1.3722 1.3722 1.3722 3.1661 3.1661 3.1661 3.1661 8.2518 8.2518 8.2518 8.2518 k =-0.3348 0.5765 0.2384 ( 5110 PWs) bands (ev): -11.2309 -11.2309 -11.2309 -11.2309 -9.4501 -9.4501 -9.4501 -9.4501 -2.5286 -2.5286 -2.5286 -2.5286 -1.2757 -1.2757 -1.2757 -1.2757 -0.5869 -0.5869 -0.5869 -0.5869 0.6855 0.6855 0.6855 0.6855 1.3464 1.3464 1.3464 1.3464 3.1886 3.1886 3.1886 3.1886 8.2667 8.2667 8.2667 8.2667 k =-0.3420 0.5630 0.2384 ( 5114 PWs) bands (ev): -11.2375 -11.2375 -11.2375 -11.2375 -9.4453 -9.4453 -9.4453 -9.4453 -2.5192 -2.5192 -2.5192 -2.5192 -1.2454 -1.2454 -1.2454 -1.2454 -0.5943 -0.5943 -0.5943 -0.5943 0.6724 0.6724 0.6724 0.6724 1.3205 1.3205 1.3205 1.3205 3.2099 3.2099 3.2099 3.2099 8.2830 8.2830 8.2830 8.2830 k =-0.3492 0.5495 0.2384 ( 5114 PWs) bands (ev): -11.2444 -11.2444 -11.2444 -11.2444 -9.4405 -9.4405 -9.4405 -9.4405 -2.5087 -2.5087 -2.5087 -2.5087 -1.2177 -1.2177 -1.2177 -1.2177 -0.5961 -0.5961 -0.5961 -0.5961 0.6591 0.6591 0.6591 0.6591 1.2948 1.2948 1.2948 1.2948 3.2293 3.2293 3.2293 3.2293 8.3006 8.3006 8.3006 8.3006 k =-0.3564 0.5360 0.2384 ( 5126 PWs) bands (ev): -11.2517 -11.2517 -11.2517 -11.2517 -9.4357 -9.4357 -9.4357 -9.4357 -2.4970 -2.4970 -2.4970 -2.4970 -1.1939 -1.1939 -1.1939 -1.1939 -0.5913 -0.5913 -0.5913 -0.5913 0.6457 0.6457 0.6457 0.6457 1.2696 1.2696 1.2696 1.2696 3.2463 3.2463 3.2463 3.2463 8.3190 8.3190 8.3190 8.3190 k =-0.3636 0.5224 0.2384 ( 5126 PWs) bands (ev): -11.2591 -11.2591 -11.2591 -11.2591 -9.4309 -9.4309 -9.4309 -9.4309 -2.4842 -2.4842 -2.4842 -2.4842 -1.1747 -1.1747 -1.1747 -1.1747 -0.5794 -0.5794 -0.5794 -0.5794 0.6325 0.6325 0.6325 0.6325 1.2451 1.2451 1.2451 1.2451 3.2606 3.2606 3.2606 3.2606 8.3380 8.3380 8.3380 8.3380 k =-0.3707 0.5089 0.2384 ( 5114 PWs) bands (ev): -11.2666 -11.2666 -11.2666 -11.2666 -9.4262 -9.4262 -9.4262 -9.4262 -2.4704 -2.4704 -2.4704 -2.4704 -1.1607 -1.1607 -1.1607 -1.1607 -0.5604 -0.5604 -0.5604 -0.5604 0.6195 0.6195 0.6195 0.6195 1.2215 1.2215 1.2215 1.2215 3.2716 3.2716 3.2716 3.2716 8.3571 8.3571 8.3571 8.3571 k =-0.3779 0.4954 0.2384 ( 5118 PWs) bands (ev): -11.2741 -11.2741 -11.2741 -11.2741 -9.4215 -9.4215 -9.4215 -9.4215 -2.4558 -2.4558 -2.4558 -2.4558 -1.1519 -1.1519 -1.1519 -1.1519 -0.5346 -0.5346 -0.5346 -0.5346 0.6070 0.6070 0.6070 0.6070 1.1988 1.1988 1.1988 1.1988 3.2790 3.2790 3.2790 3.2790 8.3760 8.3760 8.3760 8.3760 k =-0.3851 0.4819 0.2384 ( 5128 PWs) bands (ev): -11.2817 -11.2817 -11.2817 -11.2817 -9.4171 -9.4171 -9.4171 -9.4171 -2.4403 -2.4403 -2.4403 -2.4403 -1.1478 -1.1478 -1.1478 -1.1478 -0.5030 -0.5030 -0.5030 -0.5030 0.5952 0.5952 0.5952 0.5952 1.1773 1.1773 1.1773 1.1773 3.2826 3.2826 3.2826 3.2826 8.3936 8.3936 8.3936 8.3936 k =-0.3923 0.4683 0.2384 ( 5112 PWs) bands (ev): -11.2891 -11.2891 -11.2891 -11.2891 -9.4128 -9.4128 -9.4128 -9.4128 -2.4243 -2.4243 -2.4243 -2.4243 -1.1477 -1.1477 -1.1477 -1.1477 -0.4668 -0.4668 -0.4668 -0.4668 0.5844 0.5844 0.5844 0.5844 1.1570 1.1570 1.1570 1.1570 3.2824 3.2824 3.2824 3.2824 8.4069 8.4069 8.4069 8.4069 k =-0.3995 0.4548 0.2384 ( 5108 PWs) bands (ev): -11.2964 -11.2964 -11.2964 -11.2964 -9.4086 -9.4086 -9.4086 -9.4086 -2.4078 -2.4078 -2.4078 -2.4078 -1.1507 -1.1507 -1.1507 -1.1507 -0.4274 -0.4274 -0.4274 -0.4274 0.5749 0.5749 0.5749 0.5749 1.1381 1.1381 1.1381 1.1381 3.2782 3.2782 3.2782 3.2782 8.3917 8.3917 8.3917 8.3917 k =-0.4067 0.4413 0.2384 ( 5100 PWs) bands (ev): -11.3034 -11.3034 -11.3034 -11.3034 -9.4047 -9.4047 -9.4047 -9.4047 -2.3910 -2.3910 -2.3910 -2.3910 -1.1559 -1.1559 -1.1559 -1.1559 -0.3864 -0.3864 -0.3864 -0.3864 0.5669 0.5669 0.5669 0.5669 1.1205 1.1205 1.1205 1.1205 3.2702 3.2702 3.2702 3.2702 8.3278 8.3278 8.3278 8.3278 k =-0.4138 0.4278 0.2384 ( 5112 PWs) bands (ev): -11.3102 -11.3102 -11.3102 -11.3102 -9.4011 -9.4011 -9.4011 -9.4011 -2.3743 -2.3743 -2.3743 -2.3743 -1.1627 -1.1627 -1.1627 -1.1627 -0.3450 -0.3450 -0.3450 -0.3450 0.5608 0.5608 0.5608 0.5608 1.1043 1.1043 1.1043 1.1043 3.2587 3.2587 3.2587 3.2587 8.2580 8.2580 8.2580 8.2580 k =-0.4210 0.4142 0.2384 ( 5118 PWs) bands (ev): -11.3166 -11.3166 -11.3166 -11.3166 -9.3977 -9.3977 -9.3977 -9.3977 -2.3576 -2.3576 -2.3576 -2.3576 -1.1703 -1.1703 -1.1703 -1.1703 -0.3044 -0.3044 -0.3044 -0.3044 0.5568 0.5568 0.5568 0.5568 1.0895 1.0895 1.0895 1.0895 3.2440 3.2440 3.2440 3.2440 8.1921 8.1921 8.1921 8.1921 k =-0.4282 0.4007 0.2384 ( 5122 PWs) bands (ev): -11.3227 -11.3227 -11.3227 -11.3227 -9.3945 -9.3945 -9.3945 -9.3945 -2.3414 -2.3414 -2.3414 -2.3414 -1.1784 -1.1784 -1.1784 -1.1784 -0.2658 -0.2658 -0.2658 -0.2658 0.5551 0.5551 0.5551 0.5551 1.0762 1.0762 1.0762 1.0762 3.2266 3.2266 3.2266 3.2266 8.1315 8.1315 8.1315 8.1315 k =-0.4354 0.3872 0.2384 ( 5124 PWs) bands (ev): -11.3283 -11.3283 -11.3283 -11.3283 -9.3916 -9.3916 -9.3916 -9.3916 -2.3259 -2.3259 -2.3259 -2.3259 -1.1866 -1.1866 -1.1866 -1.1866 -0.2300 -0.2300 -0.2300 -0.2300 0.5558 0.5558 0.5558 0.5558 1.0644 1.0644 1.0644 1.0644 3.2073 3.2073 3.2073 3.2073 8.0764 8.0764 8.0764 8.0764 k =-0.4426 0.3737 0.2384 ( 5130 PWs) bands (ev): -11.3334 -11.3334 -11.3334 -11.3334 -9.3890 -9.3890 -9.3890 -9.3890 -2.3111 -2.3111 -2.3111 -2.3111 -1.1945 -1.1945 -1.1945 -1.1945 -0.1977 -0.1977 -0.1977 -0.1977 0.5588 0.5588 0.5588 0.5588 1.0540 1.0540 1.0540 1.0540 3.1866 3.1866 3.1866 3.1866 8.0269 8.0269 8.0269 8.0269 k =-0.4497 0.3602 0.2384 ( 5134 PWs) bands (ev): -11.3380 -11.3380 -11.3380 -11.3380 -9.3867 -9.3867 -9.3867 -9.3867 -2.2975 -2.2975 -2.2975 -2.2975 -1.2019 -1.2019 -1.2019 -1.2019 -0.1695 -0.1695 -0.1695 -0.1695 0.5638 0.5638 0.5638 0.5638 1.0451 1.0451 1.0451 1.0451 3.1654 3.1654 3.1654 3.1654 7.9830 7.9830 7.9830 7.9830 k =-0.4569 0.3466 0.2384 ( 5134 PWs) bands (ev): -11.3421 -11.3421 -11.3421 -11.3421 -9.3847 -9.3847 -9.3847 -9.3847 -2.2852 -2.2852 -2.2852 -2.2852 -1.2086 -1.2086 -1.2086 -1.2086 -0.1455 -0.1455 -0.1455 -0.1455 0.5704 0.5704 0.5704 0.5704 1.0376 1.0376 1.0376 1.0376 3.1447 3.1447 3.1447 3.1447 7.9447 7.9447 7.9447 7.9447 k =-0.4641 0.3331 0.2384 ( 5130 PWs) bands (ev): -11.3456 -11.3456 -11.3456 -11.3456 -9.3830 -9.3830 -9.3830 -9.3830 -2.2744 -2.2744 -2.2744 -2.2744 -1.2145 -1.2145 -1.2145 -1.2145 -0.1258 -0.1258 -0.1258 -0.1258 0.5779 0.5779 0.5779 0.5779 1.0314 1.0314 1.0314 1.0314 3.1251 3.1251 3.1251 3.1251 7.9122 7.9122 7.9122 7.9122 k =-0.4713 0.3196 0.2384 ( 5122 PWs) bands (ev): -11.3485 -11.3485 -11.3485 -11.3485 -9.3816 -9.3816 -9.3816 -9.3816 -2.2653 -2.2653 -2.2653 -2.2653 -1.2195 -1.2195 -1.2195 -1.2195 -0.1102 -0.1102 -0.1102 -0.1102 0.5855 0.5855 0.5855 0.5855 1.0266 1.0266 1.0266 1.0266 3.1077 3.1077 3.1077 3.1077 7.8854 7.8854 7.8854 7.8854 k =-0.4785 0.3061 0.2384 ( 5118 PWs) bands (ev): -11.3507 -11.3507 -11.3507 -11.3507 -9.3806 -9.3806 -9.3806 -9.3806 -2.2580 -2.2580 -2.2580 -2.2580 -1.2234 -1.2234 -1.2234 -1.2234 -0.0986 -0.0986 -0.0986 -0.0986 0.5924 0.5924 0.5924 0.5924 1.0229 1.0229 1.0229 1.0229 3.0933 3.0933 3.0933 3.0933 7.8645 7.8645 7.8645 7.8645 k =-0.4856 0.2925 0.2384 ( 5110 PWs) bands (ev): -11.3524 -11.3524 -11.3524 -11.3524 -9.3798 -9.3798 -9.3798 -9.3798 -2.2527 -2.2527 -2.2527 -2.2527 -1.2263 -1.2263 -1.2263 -1.2263 -0.0905 -0.0905 -0.0905 -0.0905 0.5979 0.5979 0.5979 0.5979 1.0204 1.0204 1.0204 1.0204 3.0824 3.0824 3.0824 3.0824 7.8495 7.8495 7.8495 7.8495 k =-0.4928 0.2790 0.2384 ( 5108 PWs) bands (ev): -11.3534 -11.3534 -11.3534 -11.3534 -9.3793 -9.3793 -9.3793 -9.3793 -2.2495 -2.2495 -2.2495 -2.2495 -1.2280 -1.2280 -1.2280 -1.2280 -0.0858 -0.0858 -0.0858 -0.0858 0.6015 0.6015 0.6015 0.6015 1.0189 1.0189 1.0189 1.0189 3.0756 3.0756 3.0756 3.0756 7.8405 7.8405 7.8405 7.8405 k =-0.5000 0.2655 0.2384 ( 5100 PWs) bands (ev): -11.3537 -11.3537 -11.3537 -11.3537 -9.3791 -9.3791 -9.3791 -9.3791 -2.2485 -2.2485 -2.2485 -2.2485 -1.2286 -1.2286 -1.2286 -1.2286 -0.0842 -0.0842 -0.0842 -0.0842 0.6027 0.6027 0.6027 0.6027 1.0185 1.0185 1.0185 1.0185 3.0734 3.0734 3.0734 3.0734 7.8375 7.8375 7.8375 7.8375 k =-0.5000 0.2655 0.2384 ( 5100 PWs) bands (ev): -11.3537 -11.3537 -11.3537 -11.3537 -9.3791 -9.3791 -9.3791 -9.3791 -2.2485 -2.2485 -2.2485 -2.2485 -1.2286 -1.2286 -1.2286 -1.2286 -0.0842 -0.0842 -0.0842 -0.0842 0.6027 0.6027 0.6027 0.6027 1.0185 1.0185 1.0185 1.0185 3.0734 3.0734 3.0734 3.0734 7.8375 7.8375 7.8375 7.8375 k =-0.5000 0.2655 0.2235 ( 5106 PWs) bands (ev): -11.3766 -11.3766 -11.3298 -11.3298 -9.4252 -9.4252 -9.3337 -9.3337 -2.3115 -2.3115 -2.1842 -2.1842 -1.2546 -1.2546 -1.2016 -1.2016 -0.1149 -0.1149 -0.0529 -0.0529 0.5815 0.5815 0.6116 0.6116 1.0028 1.0028 1.0453 1.0453 3.0186 3.0186 3.1286 3.1286 7.7785 7.7785 7.8853 7.8853 k =-0.5000 0.2655 0.2086 ( 5108 PWs) bands (ev): -11.3985 -11.3985 -11.3052 -11.3052 -9.4716 -9.4716 -9.2892 -9.2892 -2.3729 -2.3729 -2.1193 -2.1193 -1.2796 -1.2796 -1.1739 -1.1739 -0.1444 -0.1444 -0.0216 -0.0216 0.5513 0.5513 0.6062 0.6062 1.0004 1.0004 1.0798 1.0798 2.9647 2.9647 3.1840 3.1840 7.7126 7.7126 7.9178 7.9178 k =-0.5000 0.2655 0.1937 ( 5112 PWs) bands (ev): -11.4193 -11.4193 -11.2800 -11.2800 -9.5178 -9.5178 -9.2459 -9.2459 -2.4324 -2.4324 -2.0541 -2.0541 -1.3033 -1.3033 -1.1459 -1.1459 -0.1722 -0.1722 0.0086 0.0086 0.5153 0.5153 0.5877 0.5877 1.0105 1.0105 1.1190 1.1190 2.9119 2.9119 3.2390 3.2390 7.6434 7.6434 7.9318 7.9318 k =-0.5000 0.2655 0.1788 ( 5114 PWs) bands (ev): -11.4388 -11.4388 -11.2545 -11.2545 -9.5635 -9.5635 -9.2043 -9.2043 -2.4894 -2.4894 -1.9890 -1.9890 -1.3256 -1.3256 -1.1177 -1.1177 -0.1977 -0.1977 0.0369 0.0369 0.4760 0.4760 0.5596 0.5596 1.0299 1.0299 1.1605 1.1605 2.8606 2.8606 3.2933 3.2933 7.5735 7.5735 7.9272 7.9272 k =-0.5000 0.2655 0.1639 ( 5126 PWs) bands (ev): -11.4570 -11.4570 -11.2287 -11.2287 -9.6084 -9.6084 -9.1646 -9.1646 -2.5436 -2.5436 -1.9246 -1.9246 -1.3465 -1.3465 -1.0898 -1.0898 -0.2206 -0.2206 0.0615 0.0615 0.4354 0.4354 0.5264 0.5264 1.0550 1.0550 1.2026 1.2026 2.8111 2.8111 3.3464 3.3464 7.5050 7.5050 7.9062 7.9062 k =-0.5000 0.2655 0.1490 ( 5126 PWs) bands (ev): -11.4738 -11.4738 -11.2031 -11.2031 -9.6521 -9.6521 -9.1271 -9.1271 -2.5946 -2.5946 -1.8615 -1.8615 -1.3658 -1.3658 -1.0627 -1.0627 -0.2402 -0.2402 0.0804 0.0804 0.3951 0.3951 0.4923 0.4923 1.0831 1.0831 1.2441 1.2441 2.7637 2.7637 3.3977 3.3977 7.4392 7.4392 7.8730 7.8730 k =-0.5000 0.2655 0.1341 ( 5126 PWs) bands (ev): -11.4892 -11.4892 -11.1779 -11.1779 -9.6939 -9.6939 -9.0921 -9.0921 -2.6421 -2.6421 -1.8001 -1.8001 -1.3834 -1.3834 -1.0368 -1.0368 -0.2562 -0.2562 0.0911 0.0911 0.3562 0.3562 0.4613 0.4613 1.1120 1.1120 1.2842 1.2842 2.7188 2.7188 3.4467 3.4467 7.3774 7.3774 7.8320 7.8320 k =-0.5000 0.2655 0.1192 ( 5124 PWs) bands (ev): -11.5031 -11.5031 -11.1535 -11.1535 -9.7336 -9.7336 -9.0599 -9.0599 -2.6857 -2.6857 -1.7412 -1.7412 -1.3993 -1.3993 -1.0128 -1.0128 -0.2680 -0.2680 0.0909 0.0909 0.3194 0.3194 0.4374 0.4374 1.1405 1.1405 1.3221 1.3221 2.6767 2.6767 3.4928 3.4928 7.3203 7.3203 7.7873 7.7873 k =-0.5000 0.2655 0.1043 ( 5128 PWs) bands (ev): -11.5155 -11.5155 -11.1302 -11.1302 -9.7706 -9.7706 -9.0308 -9.0308 -2.7250 -2.7250 -1.6855 -1.6855 -1.4135 -1.4135 -0.9912 -0.9912 -0.2750 -0.2750 0.0787 0.0787 0.2845 0.2845 0.4231 0.4231 1.1674 1.1674 1.3572 1.3572 2.6378 2.6378 3.5355 3.5355 7.2687 7.2687 7.7419 7.7419 k =-0.5000 0.2655 0.0894 ( 5124 PWs) bands (ev): -11.5262 -11.5262 -11.1086 -11.1086 -9.8042 -9.8042 -9.0050 -9.0050 -2.7597 -2.7597 -1.6339 -1.6339 -1.4259 -1.4259 -0.9726 -0.9726 -0.2768 -0.2768 0.0557 0.0557 0.2516 0.2516 0.4184 0.4184 1.1922 1.1922 1.3890 1.3890 2.6026 2.6026 3.5740 3.5740 7.2230 7.2230 7.6984 7.6984 k =-0.5000 0.2655 0.0745 ( 5124 PWs) bands (ev): -11.5354 -11.5354 -11.0891 -11.0891 -9.8341 -9.8341 -8.9828 -8.9828 -2.7896 -2.7896 -1.5872 -1.5872 -1.4364 -1.4364 -0.9573 -0.9573 -0.2731 -0.2731 0.0251 0.0251 0.2212 0.2212 0.4206 0.4206 1.2141 1.2141 1.4170 1.4170 2.5716 2.5716 3.6078 3.6078 7.1837 7.1837 7.6589 7.6589 k =-0.5000 0.2655 0.0596 ( 5120 PWs) bands (ev): -11.5429 -11.5429 -11.0722 -11.0722 -9.8596 -9.8596 -8.9643 -8.9643 -2.8144 -2.8144 -1.5466 -1.5466 -1.4451 -1.4451 -0.9455 -0.9455 -0.2639 -0.2639 -0.0097 -0.0097 0.1944 0.1944 0.4265 0.4265 1.2326 1.2326 1.4407 1.4407 2.5452 2.5452 3.6364 3.6364 7.1511 7.1511 7.6247 7.6247 k =-0.5000 0.2655 0.0447 ( 5116 PWs) bands (ev): -11.5488 -11.5488 -11.0584 -11.0584 -9.8801 -9.8801 -8.9497 -8.9497 -2.8340 -2.8340 -1.5132 -1.5132 -1.4519 -1.4519 -0.9371 -0.9371 -0.2494 -0.2494 -0.0459 -0.0459 0.1724 0.1724 0.4334 0.4334 1.2475 1.2475 1.4597 1.4597 2.5240 2.5240 3.6592 3.6592 7.1255 7.1255 7.5970 7.5970 k =-0.5000 0.2655 0.0298 ( 5140 PWs) bands (ev): -11.5530 -11.5530 -11.0481 -11.0481 -9.8952 -9.8952 -8.9392 -8.9392 -2.8481 -2.8481 -1.4881 -1.4881 -1.4569 -1.4569 -0.9317 -0.9317 -0.2308 -0.2308 -0.0809 -0.0809 0.1560 0.1560 0.4394 0.4394 1.2584 1.2584 1.4735 1.4735 2.5085 2.5085 3.6758 3.6758 7.1070 7.1070 7.5767 7.5767 k =-0.5000 0.2655 0.0149 ( 5136 PWs) bands (ev): -11.5555 -11.5555 -11.0418 -11.0418 -9.9044 -9.9044 -8.9329 -8.9329 -2.8566 -2.8566 -1.4720 -1.4720 -1.4605 -1.4605 -0.9287 -0.9287 -0.2112 -0.2112 -0.1106 -0.1106 0.1459 0.1459 0.4434 0.4434 1.2650 1.2650 1.4820 1.4820 2.4990 2.4990 3.6859 3.6859 7.0959 7.0959 7.5643 7.5643 k =-0.5000 0.2655 0.0000 ( 5140 PWs) bands (ev): -11.5564 -11.5564 -11.0397 -11.0397 -9.9075 -9.9075 -8.9308 -8.9308 -2.8594 -2.8594 -1.4642 -1.4642 -1.4641 -1.4641 -0.9278 -0.9278 -0.2008 -0.2008 -0.1244 -0.1244 0.1424 0.1424 0.4448 0.4448 1.2672 1.2672 1.4848 1.4848 2.4958 2.4958 3.6893 3.6893 7.0922 7.0922 7.5601 7.5601 k = 0.0000 0.0000 0.2384 ( 5074 PWs) bands (ev): -11.4394 -11.4394 -11.4394 -11.4394 -9.4364 -9.4364 -9.4364 -9.4364 -2.2827 -2.2827 -2.2827 -2.2827 -0.3663 -0.3663 -0.3663 -0.3663 0.1891 0.1891 0.1891 0.1891 0.8255 0.8255 0.8255 0.8255 1.5190 1.5190 1.5190 1.5190 3.1182 3.1182 3.1182 3.1182 6.7187 6.7187 6.7187 6.7187 k =-0.0135 0.0072 0.2384 ( 5078 PWs) bands (ev): -11.4393 -11.4393 -11.4393 -11.4393 -9.4363 -9.4363 -9.4363 -9.4363 -2.2829 -2.2829 -2.2823 -2.2823 -0.3705 -0.3705 -0.3650 -0.3650 0.1836 0.1836 0.1927 0.1927 0.8198 0.8198 0.8301 0.8301 1.5133 1.5133 1.5225 1.5225 3.1160 3.1160 3.1206 3.1206 6.7206 6.7206 6.7264 6.7264 k =-0.0270 0.0144 0.2384 ( 5072 PWs) bands (ev): -11.4389 -11.4389 -11.4388 -11.4388 -9.4360 -9.4360 -9.4359 -9.4359 -2.2831 -2.2831 -2.2819 -2.2819 -0.3774 -0.3774 -0.3666 -0.3666 0.1764 0.1764 0.1944 0.1944 0.8132 0.8132 0.8337 0.8337 1.5056 1.5056 1.5239 1.5239 3.1139 3.1139 3.1231 3.1231 6.7320 6.7320 6.7435 6.7435 k =-0.0405 0.0215 0.2384 ( 5072 PWs) bands (ev): -11.4381 -11.4381 -11.4381 -11.4381 -9.4355 -9.4355 -9.4354 -9.4354 -2.2831 -2.2831 -2.2813 -2.2813 -0.3870 -0.3870 -0.3713 -0.3713 0.1675 0.1675 0.1940 0.1940 0.8056 0.8056 0.8363 0.8363 1.4957 1.4957 1.5231 1.5231 3.1120 3.1120 3.1256 3.1256 6.7529 6.7529 6.7700 6.7700 k =-0.0541 0.0287 0.2384 ( 5084 PWs) bands (ev): -11.4371 -11.4371 -11.4370 -11.4370 -9.4348 -9.4348 -9.4347 -9.4347 -2.2831 -2.2831 -2.2806 -2.2806 -0.3994 -0.3994 -0.3789 -0.3789 0.1573 0.1573 0.1917 0.1917 0.7972 0.7972 0.8378 0.8378 1.4839 1.4839 1.5203 1.5203 3.1104 3.1104 3.1281 3.1281 6.7830 6.7830 6.8057 6.8057 k =-0.0676 0.0359 0.2384 ( 5084 PWs) bands (ev): -11.4358 -11.4358 -11.4357 -11.4357 -9.4339 -9.4339 -9.4338 -9.4338 -2.2829 -2.2829 -2.2799 -2.2799 -0.4144 -0.4144 -0.3897 -0.3897 0.1460 0.1460 0.1876 0.1876 0.7880 0.7880 0.8384 0.8384 1.4701 1.4701 1.5154 1.5154 3.1089 3.1089 3.1305 3.1305 6.8222 6.8222 6.8504 6.8504 k =-0.0811 0.0431 0.2384 ( 5104 PWs) bands (ev): -11.4342 -11.4342 -11.4341 -11.4341 -9.4328 -9.4328 -9.4328 -9.4328 -2.2826 -2.2826 -2.2791 -2.2791 -0.4319 -0.4319 -0.4036 -0.4036 0.1338 0.1338 0.1817 0.1817 0.7782 0.7782 0.8381 0.8381 1.4546 1.4546 1.5086 1.5086 3.1077 3.1077 3.1326 3.1326 6.8702 6.8702 6.9037 6.9037 k =-0.0946 0.0502 0.2384 ( 5112 PWs) bands (ev): -11.4323 -11.4323 -11.4322 -11.4322 -9.4316 -9.4316 -9.4315 -9.4315 -2.2822 -2.2822 -2.2781 -2.2781 -0.4520 -0.4520 -0.4207 -0.4207 0.1211 0.1211 0.1743 0.1743 0.7678 0.7678 0.8369 0.8369 1.4375 1.4375 1.4999 1.4999 3.1066 3.1066 3.1345 3.1345 6.9266 6.9266 6.9654 6.9654 k =-0.1081 0.0574 0.2384 ( 5088 PWs) bands (ev): -11.4302 -11.4302 -11.4301 -11.4301 -9.4302 -9.4302 -9.4301 -9.4301 -2.2818 -2.2818 -2.2771 -2.2771 -0.4744 -0.4744 -0.4410 -0.4410 0.1081 0.1081 0.1655 0.1655 0.7571 0.7571 0.8349 0.8349 1.4188 1.4188 1.4896 1.4896 3.1056 3.1056 3.1361 3.1361 6.9910 6.9910 7.0349 7.0349 k =-0.1216 0.0646 0.2384 ( 5092 PWs) bands (ev): -11.4278 -11.4278 -11.4277 -11.4277 -9.4286 -9.4286 -9.4285 -9.4285 -2.2812 -2.2812 -2.2760 -2.2760 -0.4992 -0.4992 -0.4642 -0.4642 0.0951 0.0951 0.1556 0.1556 0.7460 0.7460 0.8322 0.8322 1.3989 1.3989 1.4776 1.4776 3.1047 3.1047 3.1373 3.1373 7.0628 7.0628 7.1119 7.1119 k =-0.1351 0.0718 0.2384 ( 5100 PWs) bands (ev): -11.4252 -11.4252 -11.4252 -11.4252 -9.4268 -9.4268 -9.4268 -9.4268 -2.2805 -2.2805 -2.2749 -2.2749 -0.5262 -0.5262 -0.4904 -0.4904 0.0822 0.0822 0.1447 0.1447 0.7348 0.7348 0.8288 0.8288 1.3777 1.3777 1.4642 1.4642 3.1038 3.1038 3.1380 3.1380 7.1414 7.1414 7.1958 7.1958 k =-0.1486 0.0789 0.2384 ( 5096 PWs) bands (ev): -11.4224 -11.4224 -11.4224 -11.4224 -9.4250 -9.4250 -9.4249 -9.4249 -2.2797 -2.2797 -2.2737 -2.2737 -0.5552 -0.5552 -0.5192 -0.5192 0.0696 0.0696 0.1330 0.1330 0.7234 0.7234 0.8249 0.8249 1.3556 1.3556 1.4494 1.4494 3.1029 3.1029 3.1383 3.1383 7.2260 7.2260 7.2858 7.2858 k =-0.1622 0.0861 0.2384 ( 5094 PWs) bands (ev): -11.4195 -11.4195 -11.4194 -11.4194 -9.4230 -9.4230 -9.4229 -9.4229 -2.2788 -2.2788 -2.2724 -2.2724 -0.5860 -0.5860 -0.5504 -0.5504 0.0574 0.0574 0.1208 0.1208 0.7121 0.7121 0.8203 0.8203 1.3328 1.3328 1.4335 1.4335 3.1019 3.1019 3.1382 3.1382 7.3156 7.3156 7.3812 7.3812 k =-0.1757 0.0933 0.2384 ( 5084 PWs) bands (ev): -11.4163 -11.4163 -11.4162 -11.4162 -9.4209 -9.4209 -9.4208 -9.4208 -2.2778 -2.2778 -2.2711 -2.2711 -0.6184 -0.6184 -0.5837 -0.5837 0.0457 0.0457 0.1083 0.1083 0.7008 0.7008 0.8153 0.8153 1.3093 1.3093 1.4165 1.4165 3.1009 3.1009 3.1376 3.1376 7.4090 7.4090 7.4807 7.4807 k =-0.1892 0.1005 0.2384 ( 5086 PWs) bands (ev): -11.4130 -11.4130 -11.4130 -11.4130 -9.4187 -9.4187 -9.4186 -9.4186 -2.2767 -2.2767 -2.2697 -2.2697 -0.6522 -0.6522 -0.6189 -0.6189 0.0346 0.0346 0.0955 0.0955 0.6897 0.6897 0.8098 0.8098 1.2854 1.2854 1.3986 1.3986 3.0997 3.0997 3.1365 3.1365 7.5040 7.5040 7.5821 7.5821 k =-0.2027 0.1076 0.2384 ( 5094 PWs) bands (ev): -11.4096 -11.4096 -11.4095 -11.4095 -9.4164 -9.4164 -9.4163 -9.4163 -2.2756 -2.2756 -2.2683 -2.2683 -0.6871 -0.6871 -0.6554 -0.6554 0.0240 0.0240 0.0827 0.0827 0.6788 0.6788 0.8038 0.8038 1.2614 1.2614 1.3800 1.3800 3.0985 3.0985 3.1350 3.1350 7.5977 7.5977 7.6817 7.6817 k =-0.2162 0.1148 0.2384 ( 5102 PWs) bands (ev): -11.4061 -11.4061 -11.4060 -11.4060 -9.4141 -9.4141 -9.4140 -9.4140 -2.2744 -2.2744 -2.2669 -2.2669 -0.7229 -0.7229 -0.6930 -0.6930 0.0139 0.0139 0.0700 0.0700 0.6682 0.6682 0.7974 0.7974 1.2373 1.2373 1.3607 1.3607 3.0971 3.0971 3.1331 3.1331 7.6855 7.6855 7.7714 7.7714 k =-0.2297 0.1220 0.2384 ( 5104 PWs) bands (ev): -11.4026 -11.4026 -11.4025 -11.4025 -9.4117 -9.4117 -9.4116 -9.4116 -2.2731 -2.2731 -2.2655 -2.2655 -0.7592 -0.7592 -0.7313 -0.7313 0.0044 0.0044 0.0575 0.0575 0.6579 0.6579 0.7905 0.7905 1.2135 1.2135 1.3410 1.3410 3.0955 3.0955 3.1308 3.1308 7.7608 7.7608 7.8390 7.8390 k =-0.2432 0.1292 0.2384 ( 5100 PWs) bands (ev): -11.3989 -11.3989 -11.3988 -11.3988 -9.4093 -9.4093 -9.4092 -9.4092 -2.2718 -2.2718 -2.2640 -2.2640 -0.7958 -0.7958 -0.7699 -0.7699 -0.0046 -0.0046 0.0453 0.0453 0.6481 0.6481 0.7833 0.7833 1.1902 1.1902 1.3209 1.3209 3.0939 3.0939 3.1282 3.1282 7.8179 7.8179 7.8791 7.8791 k =-0.2568 0.1363 0.2384 ( 5110 PWs) bands (ev): -11.3953 -11.3953 -11.3952 -11.3952 -9.4069 -9.4069 -9.4068 -9.4068 -2.2704 -2.2704 -2.2626 -2.2626 -0.8324 -0.8324 -0.8085 -0.8085 -0.0131 -0.0131 0.0334 0.0334 0.6387 0.6387 0.7756 0.7756 1.1675 1.1675 1.3006 1.3006 3.0922 3.0922 3.1253 3.1253 7.8557 7.8557 7.8994 7.8994 k =-0.2703 0.1435 0.2384 ( 5110 PWs) bands (ev): -11.3917 -11.3917 -11.3916 -11.3916 -9.4045 -9.4045 -9.4043 -9.4043 -2.2689 -2.2689 -2.2612 -2.2612 -0.8686 -0.8686 -0.8468 -0.8468 -0.0212 -0.0212 0.0219 0.0219 0.6298 0.6298 0.7675 0.7675 1.1456 1.1456 1.2803 1.2803 3.0903 3.0903 3.1222 3.1222 7.8782 7.8782 7.9086 7.9086 k =-0.2838 0.1507 0.2384 ( 5114 PWs) bands (ev): -11.3881 -11.3881 -11.3880 -11.3880 -9.4021 -9.4021 -9.4019 -9.4019 -2.2674 -2.2674 -2.2597 -2.2597 -0.9043 -0.9043 -0.8845 -0.8845 -0.0287 -0.0287 0.0108 0.0108 0.6215 0.6215 0.7590 0.7590 1.1248 1.1248 1.2599 1.2599 3.0885 3.0885 3.1188 3.1188 7.8899 7.8899 7.9114 7.9114 k =-0.2973 0.1579 0.2384 ( 5116 PWs) bands (ev): -11.3845 -11.3845 -11.3844 -11.3844 -9.3997 -9.3997 -9.3996 -9.3996 -2.2659 -2.2659 -2.2584 -2.2584 -0.9392 -0.9392 -0.9212 -0.9212 -0.0358 -0.0358 0.0003 0.0003 0.6139 0.6139 0.7501 0.7501 1.1053 1.1053 1.2398 1.2398 3.0865 3.0865 3.1154 3.1154 7.8946 7.8946 7.9101 7.9101 k =-0.3108 0.1650 0.2384 ( 5118 PWs) bands (ev): -11.3811 -11.3811 -11.3810 -11.3810 -9.3974 -9.3974 -9.3973 -9.3973 -2.2644 -2.2644 -2.2570 -2.2570 -0.9729 -0.9729 -0.9568 -0.9568 -0.0425 -0.0425 -0.0097 -0.0097 0.6069 0.6069 0.7407 0.7407 1.0872 1.0872 1.2198 1.2198 3.0846 3.0846 3.1118 3.1118 7.8947 7.8947 7.9061 7.9061 k =-0.3243 0.1722 0.2384 ( 5118 PWs) bands (ev): -11.3777 -11.3777 -11.3776 -11.3776 -9.3952 -9.3952 -9.3950 -9.3950 -2.2629 -2.2629 -2.2557 -2.2557 -1.0054 -1.0054 -0.9909 -0.9909 -0.0486 -0.0486 -0.0191 -0.0191 0.6007 0.6007 0.7309 0.7309 1.0706 1.0706 1.2003 1.2003 3.0827 3.0827 3.1081 3.1081 7.8917 7.8917 7.9004 7.9004 k =-0.3378 0.1794 0.2384 ( 5106 PWs) bands (ev): -11.3745 -11.3745 -11.3744 -11.3744 -9.3930 -9.3930 -9.3929 -9.3929 -2.2613 -2.2613 -2.2545 -2.2545 -1.0363 -1.0363 -1.0234 -1.0234 -0.0544 -0.0544 -0.0279 -0.0279 0.5952 0.5952 0.7207 0.7207 1.0558 1.0558 1.1812 1.1812 3.0809 3.0809 3.1045 3.1045 7.8869 7.8869 7.8937 7.8937 k =-0.3514 0.1866 0.2384 ( 5102 PWs) bands (ev): -11.3714 -11.3714 -11.3714 -11.3714 -9.3910 -9.3910 -9.3909 -9.3909 -2.2598 -2.2598 -2.2534 -2.2534 -1.0654 -1.0654 -1.0540 -1.0540 -0.0596 -0.0596 -0.0361 -0.0361 0.5906 0.5906 0.7102 0.7102 1.0427 1.0427 1.1627 1.1627 3.0791 3.0791 3.1009 3.1009 7.8810 7.8810 7.8865 7.8865 k =-0.3649 0.1937 0.2384 ( 5100 PWs) bands (ev): -11.3686 -11.3686 -11.3685 -11.3685 -9.3891 -9.3891 -9.3890 -9.3890 -2.2584 -2.2584 -2.2523 -2.2523 -1.0927 -1.0927 -1.0826 -1.0826 -0.0645 -0.0645 -0.0437 -0.0437 0.5868 0.5868 0.6994 0.6994 1.0315 1.0315 1.1448 1.1448 3.0775 3.0775 3.0974 3.0974 7.8746 7.8746 7.8792 7.8792 k =-0.3784 0.2009 0.2384 ( 5108 PWs) bands (ev): -11.3659 -11.3659 -11.3658 -11.3658 -9.3873 -9.3873 -9.3872 -9.3872 -2.2569 -2.2569 -2.2513 -2.2513 -1.1178 -1.1178 -1.1090 -1.1090 -0.0688 -0.0688 -0.0507 -0.0507 0.5839 0.5839 0.6885 0.6885 1.0222 1.0222 1.1277 1.1277 3.0760 3.0760 3.0940 3.0940 7.8682 7.8682 7.8720 7.8720 k =-0.3919 0.2081 0.2384 ( 5118 PWs) bands (ev): -11.3634 -11.3634 -11.3634 -11.3634 -9.3856 -9.3856 -9.3856 -9.3856 -2.2556 -2.2556 -2.2505 -2.2505 -1.1406 -1.1406 -1.1331 -1.1331 -0.0726 -0.0726 -0.0570 -0.0570 0.5820 0.5820 0.6775 0.6775 1.0148 1.0148 1.1114 1.1114 3.0747 3.0747 3.0907 3.0907 7.8620 7.8620 7.8653 7.8653 k =-0.4054 0.2153 0.2384 ( 5130 PWs) bands (ev): -11.3612 -11.3612 -11.3612 -11.3612 -9.3842 -9.3842 -9.3841 -9.3841 -2.2543 -2.2543 -2.2497 -2.2497 -1.1611 -1.1611 -1.1547 -1.1547 -0.0760 -0.0760 -0.0627 -0.0627 0.5811 0.5811 0.6666 0.6666 1.0093 1.0093 1.0960 1.0960 3.0736 3.0736 3.0876 3.0876 7.8563 7.8563 7.8591 7.8591 k =-0.4189 0.2224 0.2384 ( 5128 PWs) bands (ev): -11.3593 -11.3593 -11.3592 -11.3592 -9.3829 -9.3829 -9.3828 -9.3828 -2.2531 -2.2531 -2.2491 -2.2491 -1.1790 -1.1790 -1.1736 -1.1736 -0.0788 -0.0788 -0.0677 -0.0677 0.5811 0.5811 0.6559 0.6559 1.0056 1.0056 1.0815 1.0815 3.0727 3.0727 3.0848 3.0848 7.8512 7.8512 7.8537 7.8537 k =-0.4324 0.2296 0.2384 ( 5132 PWs) bands (ev): -11.3576 -11.3576 -11.3576 -11.3576 -9.3818 -9.3818 -9.3817 -9.3817 -2.2520 -2.2520 -2.2486 -2.2486 -1.1943 -1.1943 -1.1899 -1.1899 -0.0811 -0.0811 -0.0721 -0.0721 0.5822 0.5822 0.6455 0.6455 1.0037 1.0037 1.0681 1.0681 3.0721 3.0721 3.0822 3.0822 7.8469 7.8469 7.8489 7.8489 k =-0.4459 0.2368 0.2384 ( 5116 PWs) bands (ev): -11.3562 -11.3562 -11.3562 -11.3562 -9.3808 -9.3808 -9.3808 -9.3808 -2.2510 -2.2510 -2.2483 -2.2483 -1.2068 -1.2068 -1.2034 -1.2034 -0.0829 -0.0829 -0.0758 -0.0758 0.5843 0.5843 0.6356 0.6356 1.0035 1.0035 1.0557 1.0557 3.0718 3.0718 3.0798 3.0798 7.8433 7.8433 7.8450 7.8450 k =-0.4595 0.2440 0.2384 ( 5124 PWs) bands (ev): -11.3551 -11.3551 -11.3551 -11.3551 -9.3801 -9.3801 -9.3801 -9.3801 -2.2502 -2.2502 -2.2481 -2.2481 -1.2166 -1.2166 -1.2141 -1.2141 -0.0841 -0.0841 -0.0788 -0.0788 0.5874 0.5874 0.6263 0.6263 1.0049 1.0049 1.0445 1.0445 3.0717 3.0717 3.0778 3.0778 7.8406 7.8406 7.8419 7.8419 k =-0.4730 0.2511 0.2384 ( 5124 PWs) bands (ev): -11.3543 -11.3543 -11.3543 -11.3543 -9.3796 -9.3796 -9.3796 -9.3796 -2.2495 -2.2495 -2.2481 -2.2481 -1.2235 -1.2235 -1.2218 -1.2218 -0.0847 -0.0847 -0.0813 -0.0813 0.5915 0.5915 0.6176 0.6176 1.0079 1.0079 1.0345 1.0345 3.0720 3.0720 3.0760 3.0760 7.8387 7.8387 7.8396 7.8396 k =-0.4865 0.2583 0.2384 ( 5106 PWs) bands (ev): -11.3538 -11.3538 -11.3538 -11.3538 -9.3793 -9.3793 -9.3792 -9.3792 -2.2489 -2.2489 -2.2482 -2.2482 -1.2275 -1.2275 -1.2267 -1.2267 -0.0847 -0.0847 -0.0830 -0.0830 0.5966 0.5966 0.6098 0.6098 1.0125 1.0125 1.0258 1.0258 3.0725 3.0725 3.0745 3.0745 7.8377 7.8377 7.8381 7.8381 k =-0.5000 0.2655 0.2384 ( 5100 PWs) bands (ev): -11.3537 -11.3537 -11.3537 -11.3537 -9.3791 -9.3791 -9.3791 -9.3791 -2.2485 -2.2485 -2.2485 -2.2485 -1.2286 -1.2286 -1.2286 -1.2286 -0.0842 -0.0842 -0.0842 -0.0842 0.6027 0.6027 0.6027 0.6027 1.0185 1.0185 1.0185 1.0185 3.0734 3.0734 3.0734 3.0734 7.8375 7.8375 7.8375 7.8375 Writing output data file I.save init_run : 0.13s CPU 0.25s WALL ( 1 calls) electrons : 107.36s CPU 109.34s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 107.35s CPU 109.33s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 332 calls) cegterg : 99.05s CPU 100.21s WALL ( 570 calls) Called by sum_band: Called by *egterg: h_psi : 59.91s CPU 60.92s WALL ( 8874 calls) s_psi : 3.56s CPU 3.73s WALL ( 8874 calls) g_psi : 0.23s CPU 0.19s WALL ( 7972 calls) cdiaghg : 30.52s CPU 31.03s WALL ( 8304 calls) cegterg:over : 3.57s CPU 3.44s WALL ( 7972 calls) cegterg:upda : 3.20s CPU 3.19s WALL ( 7972 calls) cegterg:last : 1.87s CPU 1.80s WALL ( 1236 calls) cdiaghg:chol : 1.82s CPU 1.76s WALL ( 8304 calls) cdiaghg:inve : 0.72s CPU 0.69s WALL ( 8304 calls) cdiaghg:para : 1.96s CPU 1.91s WALL ( 16608 calls) Called by h_psi: h_psi:vloc : 51.60s CPU 52.50s WALL ( 8874 calls) h_psi:vnl : 8.15s CPU 8.23s WALL ( 8874 calls) add_vuspsi : 4.34s CPU 4.33s WALL ( 8874 calls) General routines calbec : 3.80s CPU 3.88s WALL ( 8874 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 48.24s CPU 49.38s WALL ( 539376 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.16s CPU 0.19s WALL ( 664 calls) Parallel routines fft_scatter : 15.44s CPU 16.00s WALL ( 539399 calls) PWSCF : 1m59.94s CPU 2m18.23s WALL This run was terminated on: 11:20:38 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=