Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:22: 7 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: ./Ba2Zn.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 96 62 18 1891 989 160 Max 97 63 19 1892 1005 161 Sum 3467 2255 665 68083 35913 5769 bravais-lattice index = 14 lattice parameter (alat) = 15.1962 a.u. unit-cell volume = 879.8549 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.196230 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.865225 celldm(5)= -0.865225 celldm(6)= 0.730450 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.730450 0.682966 0.000000 ) a(3) = ( -0.865225 -0.341483 0.367117 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.069527 1.361964 ) b(2) = ( 0.000000 1.464202 1.361964 ) b(3) = ( 0.000000 0.000000 2.723928 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 Ba 10.00 137.32700 Ba( 1.00) Zn 12.00 65.40900 Zn( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 324 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.0252216), wk = 0.0030864 k( 3) = ( 0.0000000 0.0000000 0.0504431), wk = 0.0030864 k( 4) = ( 0.0000000 0.0000000 0.0756647), wk = 0.0030864 k( 5) = ( 0.0000000 0.0000000 0.1008862), wk = 0.0030864 k( 6) = ( 0.0000000 0.0000000 0.1261078), wk = 0.0030864 k( 7) = ( 0.0000000 0.0000000 0.1513293), wk = 0.0030864 k( 8) = ( 0.0000000 0.0000000 0.1765508), wk = 0.0030864 k( 9) = ( 0.0000000 0.0000000 0.2017724), wk = 0.0030864 k( 10) = ( 0.0000000 0.0000000 0.2269940), wk = 0.0030864 k( 11) = ( 0.0000000 0.0000000 0.2522155), wk = 0.0030864 k( 12) = ( 0.0000000 0.0000000 0.2774371), wk = 0.0030864 k( 13) = ( 0.0000000 0.0000000 0.3026586), wk = 0.0030864 k( 14) = ( 0.0000000 0.0000000 0.3278802), wk = 0.0030864 k( 15) = ( 0.0000000 0.0000000 0.3531017), wk = 0.0030864 k( 16) = ( 0.0000000 0.0000000 0.3783233), wk = 0.0030864 k( 17) = ( 0.0000000 0.0000000 0.4035448), wk = 0.0030864 k( 18) = ( 0.0000000 0.0000000 0.4287664), wk = 0.0030864 k( 19) = ( 0.0000000 0.0000000 0.4539879), wk = 0.0030864 k( 20) = ( 0.0000000 0.0000000 0.4792095), wk = 0.0030864 k( 21) = ( 0.0000000 0.0000000 0.5044310), wk = 0.0030864 k( 22) = ( 0.0000000 0.0000000 0.5296526), wk = 0.0030864 k( 23) = ( 0.0000000 0.0000000 0.5548741), wk = 0.0030864 k( 24) = ( 0.0000000 0.0000000 0.5800957), wk = 0.0030864 k( 25) = ( 0.0000000 0.0000000 0.6053172), wk = 0.0030864 k( 26) = ( 0.0000000 0.0000000 0.6305388), wk = 0.0030864 k( 27) = ( 0.0000000 0.0000000 0.6557603), wk = 0.0030864 k( 28) = ( 0.0000000 0.0000000 0.6809819), wk = 0.0030864 k( 29) = ( 0.0000000 0.0000000 0.7062034), wk = 0.0030864 k( 30) = ( 0.0000000 0.0000000 0.7314250), wk = 0.0030864 k( 31) = ( 0.0000000 0.0000000 0.7566465), wk = 0.0030864 k( 32) = ( 0.0000000 0.0000000 0.7818681), wk = 0.0030864 k( 33) = ( 0.0000000 0.0000000 0.8070897), wk = 0.0030864 k( 34) = ( 0.0000000 0.0000000 0.8323112), wk = 0.0030864 k( 35) = ( 0.0000000 0.0000000 0.8575327), wk = 0.0030864 k( 36) = ( 0.0000000 0.0000000 0.8827543), wk = 0.0030864 k( 37) = ( 0.0000000 0.0000000 0.9079758), wk = 0.0030864 k( 38) = ( 0.0000000 0.0000000 0.9331974), wk = 0.0030864 k( 39) = ( 0.0000000 0.0000000 0.9584189), wk = 0.0030864 k( 40) = ( 0.0000000 0.0000000 0.9836405), wk = 0.0030864 k( 41) = ( 0.0000000 0.0000000 1.0088621), wk = 0.0030864 k( 42) = ( 0.0000000 0.0000000 1.0340836), wk = 0.0030864 k( 43) = ( 0.0000000 0.0000000 1.0593052), wk = 0.0030864 k( 44) = ( 0.0000000 0.0000000 1.0845267), wk = 0.0030864 k( 45) = ( 0.0000000 0.0000000 1.1097483), wk = 0.0030864 k( 46) = ( 0.0000000 0.0000000 1.1349698), wk = 0.0030864 k( 47) = ( 0.0000000 0.0000000 1.1601914), wk = 0.0030864 k( 48) = ( 0.0000000 0.0000000 1.1854129), wk = 0.0030864 k( 49) = ( 0.0000000 0.0000000 1.2106345), wk = 0.0030864 k( 50) = ( 0.0000000 0.0000000 1.2358560), wk = 0.0030864 k( 51) = ( 0.0000000 0.0000000 1.2610776), wk = 0.0030864 k( 52) = ( 0.0000000 0.0000000 1.2862991), wk = 0.0030864 k( 53) = ( 0.0000000 0.0000000 1.3115207), wk = 0.0030864 k( 54) = ( 0.0000000 0.0000000 1.3367422), wk = 0.0030864 k( 55) = ( 0.0000000 0.0000000 1.3619638), wk = 0.0030864 k( 56) = ( 0.0000000 0.0000000 1.3619638), wk = 0.0030864 k( 57) = ( -0.0077884 0.0197338 1.3619638), wk = 0.0030864 k( 58) = ( -0.0155768 0.0394675 1.3619638), wk = 0.0030864 k( 59) = ( -0.0233653 0.0592013 1.3619638), wk = 0.0030864 k( 60) = ( -0.0311537 0.0789351 1.3619638), wk = 0.0030864 k( 61) = ( -0.0389421 0.0986688 1.3619638), wk = 0.0030864 k( 62) = ( -0.0389421 0.0986688 1.3619638), wk = 0.0030864 k( 63) = ( -0.0455287 0.1153573 1.3440225), wk = 0.0030864 k( 64) = ( -0.0521152 0.1320458 1.3260813), wk = 0.0030864 k( 65) = ( -0.0587018 0.1487343 1.3081400), wk = 0.0030864 k( 66) = ( -0.0652883 0.1654228 1.2901987), wk = 0.0030864 k( 67) = ( -0.0718748 0.1821113 1.2722575), wk = 0.0030864 k( 68) = ( -0.0784614 0.1987999 1.2543162), wk = 0.0030864 k( 69) = ( -0.0850479 0.2154884 1.2363749), wk = 0.0030864 k( 70) = ( -0.0916345 0.2321769 1.2184337), wk = 0.0030864 k( 71) = ( -0.0982210 0.2488654 1.2004924), wk = 0.0030864 k( 72) = ( -0.1048075 0.2655539 1.1825512), wk = 0.0030864 k( 73) = ( -0.1113941 0.2822424 1.1646099), wk = 0.0030864 k( 74) = ( -0.1179806 0.2989309 1.1466687), wk = 0.0030864 k( 75) = ( -0.1245672 0.3156194 1.1287274), wk = 0.0030864 k( 76) = ( -0.1311537 0.3323079 1.1107861), wk = 0.0030864 k( 77) = ( -0.1377403 0.3489964 1.0928449), wk = 0.0030864 k( 78) = ( -0.1443268 0.3656849 1.0749036), wk = 0.0030864 k( 79) = ( -0.1509133 0.3823734 1.0569623), wk = 0.0030864 k( 80) = ( -0.1574999 0.3990619 1.0390211), wk = 0.0030864 k( 81) = ( -0.1640864 0.4157505 1.0210798), wk = 0.0030864 k( 82) = ( -0.1706729 0.4324390 1.0031386), wk = 0.0030864 k( 83) = ( -0.1772595 0.4491275 0.9851973), wk = 0.0030864 k( 84) = ( -0.1838460 0.4658160 0.9672560), wk = 0.0030864 k( 85) = ( -0.1904326 0.4825045 0.9493148), wk = 0.0030864 k( 86) = ( -0.1970191 0.4991930 0.9313735), wk = 0.0030864 k( 87) = ( -0.2036057 0.5158815 0.9134323), wk = 0.0030864 k( 88) = ( -0.2101922 0.5325700 0.8954910), wk = 0.0030864 k( 89) = ( -0.2167787 0.5492585 0.8775498), wk = 0.0030864 k( 90) = ( -0.2233653 0.5659470 0.8596085), wk = 0.0030864 k( 91) = ( -0.2299518 0.5826355 0.8416672), wk = 0.0030864 k( 92) = ( -0.2365384 0.5993240 0.8237260), wk = 0.0030864 k( 93) = ( -0.2431249 0.6160125 0.8057847), wk = 0.0030864 k( 94) = ( -0.2497115 0.6327011 0.7878434), wk = 0.0030864 k( 95) = ( -0.2562980 0.6493896 0.7699022), wk = 0.0030864 k( 96) = ( -0.2628845 0.6660781 0.7519609), wk = 0.0030864 k( 97) = ( -0.2694711 0.6827666 0.7340197), wk = 0.0030864 k( 98) = ( -0.2694711 0.6827666 0.7340197), wk = 0.0030864 k( 99) = ( -0.2628986 0.6661137 0.7161167), wk = 0.0030864 k( 100) = ( -0.2563261 0.6494609 0.6982138), wk = 0.0030864 k( 101) = ( -0.2497537 0.6328080 0.6803109), wk = 0.0030864 k( 102) = ( -0.2431812 0.6161552 0.6624080), wk = 0.0030864 k( 103) = ( -0.2366087 0.5995024 0.6445051), wk = 0.0030864 k( 104) = ( -0.2300363 0.5828495 0.6266022), wk = 0.0030864 k( 105) = ( -0.2234638 0.5661967 0.6086992), wk = 0.0030864 k( 106) = ( -0.2168914 0.5495438 0.5907963), wk = 0.0030864 k( 107) = ( -0.2103189 0.5328910 0.5728934), wk = 0.0030864 k( 108) = ( -0.2037464 0.5162382 0.5549905), wk = 0.0030864 k( 109) = ( -0.1971739 0.4995853 0.5370876), wk = 0.0030864 k( 110) = ( -0.1906015 0.4829325 0.5191846), wk = 0.0030864 k( 111) = ( -0.1840290 0.4662796 0.5012817), wk = 0.0030864 k( 112) = ( -0.1774566 0.4496268 0.4833788), wk = 0.0030864 k( 113) = ( -0.1708841 0.4329739 0.4654759), wk = 0.0030864 k( 114) = ( -0.1643116 0.4163211 0.4475730), wk = 0.0030864 k( 115) = ( -0.1577392 0.3996682 0.4296700), wk = 0.0030864 k( 116) = ( -0.1511667 0.3830154 0.4117671), wk = 0.0030864 k( 117) = ( -0.1445942 0.3663626 0.3938642), wk = 0.0030864 k( 118) = ( -0.1380218 0.3497097 0.3759613), wk = 0.0030864 k( 119) = ( -0.1314493 0.3330569 0.3580584), wk = 0.0030864 k( 120) = ( -0.1248768 0.3164040 0.3401555), wk = 0.0030864 k( 121) = ( -0.1183044 0.2997512 0.3222525), wk = 0.0030864 k( 122) = ( -0.1117319 0.2830984 0.3043496), wk = 0.0030864 k( 123) = ( -0.1051594 0.2664455 0.2864467), wk = 0.0030864 k( 124) = ( -0.0985870 0.2497927 0.2685438), wk = 0.0030864 k( 125) = ( -0.0920145 0.2331398 0.2506409), wk = 0.0030864 k( 126) = ( -0.0854421 0.2164870 0.2327380), wk = 0.0030864 k( 127) = ( -0.0788696 0.1998341 0.2148350), wk = 0.0030864 k( 128) = ( -0.0722971 0.1831813 0.1969321), wk = 0.0030864 k( 129) = ( -0.0657246 0.1665284 0.1790292), wk = 0.0030864 k( 130) = ( -0.0591522 0.1498756 0.1611263), wk = 0.0030864 k( 131) = ( -0.0525797 0.1332227 0.1432233), wk = 0.0030864 k( 132) = ( -0.0460073 0.1165699 0.1253204), wk = 0.0030864 k( 133) = ( -0.0394348 0.0999171 0.1074175), wk = 0.0030864 k( 134) = ( -0.0328623 0.0832642 0.0895146), wk = 0.0030864 k( 135) = ( -0.0262899 0.0666114 0.0716117), wk = 0.0030864 k( 136) = ( -0.0197174 0.0499585 0.0537088), wk = 0.0030864 k( 137) = ( -0.0131449 0.0333057 0.0358058), wk = 0.0030864 k( 138) = ( -0.0065725 0.0166529 0.0179029), wk = 0.0030864 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 141) = ( 0.0238095 0.0093970 0.0000000), wk = 0.0030864 k( 142) = ( 0.0476191 0.0187941 -0.0000000), wk = 0.0030864 k( 143) = ( 0.0714286 0.0281911 -0.0000000), wk = 0.0030864 k( 144) = ( 0.0952381 0.0375881 -0.0000000), wk = 0.0030864 k( 145) = ( 0.1190476 0.0469851 -0.0000000), wk = 0.0030864 k( 146) = ( 0.1428571 0.0563822 -0.0000000), wk = 0.0030864 k( 147) = ( 0.1666667 0.0657792 0.0000000), wk = 0.0030864 k( 148) = ( 0.1904762 0.0751762 -0.0000000), wk = 0.0030864 k( 149) = ( 0.2142857 0.0845733 0.0000000), wk = 0.0030864 k( 150) = ( 0.2380952 0.0939703 -0.0000000), wk = 0.0030864 k( 151) = ( 0.2619048 0.1033673 -0.0000000), wk = 0.0030864 k( 152) = ( 0.2857143 0.1127644 -0.0000000), wk = 0.0030864 k( 153) = ( 0.3095238 0.1221614 0.0000000), wk = 0.0030864 k( 154) = ( 0.3333333 0.1315584 0.0000000), wk = 0.0030864 k( 155) = ( 0.3571429 0.1409554 0.0000000), wk = 0.0030864 k( 156) = ( 0.3809524 0.1503525 -0.0000000), wk = 0.0030864 k( 157) = ( 0.4047619 0.1597495 0.0000000), wk = 0.0030864 k( 158) = ( 0.4285714 0.1691465 0.0000000), wk = 0.0030864 k( 159) = ( 0.4523810 0.1785436 0.0000000), wk = 0.0030864 k( 160) = ( 0.4761905 0.1879406 -0.0000000), wk = 0.0030864 k( 161) = ( 0.5000000 0.1973376 0.0000000), wk = 0.0030864 k( 162) = ( 0.5000000 0.1973376 0.0000000), wk = 0.0030864 k( 163) = ( 0.4934135 0.2140261 0.0179413), wk = 0.0030864 k( 164) = ( 0.4868269 0.2307146 0.0358825), wk = 0.0030864 k( 165) = ( 0.4802404 0.2474031 0.0538238), wk = 0.0030864 k( 166) = ( 0.4736538 0.2640916 0.0717650), wk = 0.0030864 k( 167) = ( 0.4670673 0.2807801 0.0897063), wk = 0.0030864 k( 168) = ( 0.4604807 0.2974687 0.1076476), wk = 0.0030864 k( 169) = ( 0.4538942 0.3141572 0.1255888), wk = 0.0030864 k( 170) = ( 0.4473077 0.3308457 0.1435301), wk = 0.0030864 k( 171) = ( 0.4407211 0.3475342 0.1614713), wk = 0.0030864 k( 172) = ( 0.4341346 0.3642227 0.1794126), wk = 0.0030864 k( 173) = ( 0.4275481 0.3809112 0.1973539), wk = 0.0030864 k( 174) = ( 0.4209615 0.3975997 0.2152951), wk = 0.0030864 k( 175) = ( 0.4143750 0.4142882 0.2332364), wk = 0.0030864 k( 176) = ( 0.4077884 0.4309767 0.2511776), wk = 0.0030864 k( 177) = ( 0.4012019 0.4476652 0.2691189), wk = 0.0030864 k( 178) = ( 0.3946153 0.4643537 0.2870602), wk = 0.0030864 k( 179) = ( 0.3880288 0.4810423 0.3050014), wk = 0.0030864 k( 180) = ( 0.3814423 0.4977308 0.3229427), wk = 0.0030864 k( 181) = ( 0.3748557 0.5144193 0.3408840), wk = 0.0030864 k( 182) = ( 0.3682692 0.5311078 0.3588252), wk = 0.0030864 k( 183) = ( 0.3616826 0.5477963 0.3767665), wk = 0.0030864 k( 184) = ( 0.3550961 0.5644848 0.3947077), wk = 0.0030864 k( 185) = ( 0.3485096 0.5811733 0.4126490), wk = 0.0030864 k( 186) = ( 0.3419230 0.5978618 0.4305902), wk = 0.0030864 k( 187) = ( 0.3353365 0.6145503 0.4485315), wk = 0.0030864 k( 188) = ( 0.3287499 0.6312388 0.4664728), wk = 0.0030864 k( 189) = ( 0.3221634 0.6479273 0.4844140), wk = 0.0030864 k( 190) = ( 0.3155769 0.6646159 0.5023553), wk = 0.0030864 k( 191) = ( 0.3089903 0.6813044 0.5202966), wk = 0.0030864 k( 192) = ( 0.3024038 0.6979929 0.5382378), wk = 0.0030864 k( 193) = ( 0.2958172 0.7146814 0.5561791), wk = 0.0030864 k( 194) = ( 0.2892307 0.7313699 0.5741203), wk = 0.0030864 k( 195) = ( 0.2826441 0.7480584 0.5920616), wk = 0.0030864 k( 196) = ( 0.2760576 0.7647469 0.6100028), wk = 0.0030864 k( 197) = ( 0.2694711 0.7814354 0.6279441), wk = 0.0030864 k( 198) = ( 0.2694711 0.7814354 0.6279441), wk = 0.0030864 k( 199) = ( 0.2449737 0.7769505 0.6327657), wk = 0.0030864 k( 200) = ( 0.2204763 0.7724655 0.6375873), wk = 0.0030864 k( 201) = ( 0.1959790 0.7679806 0.6424089), wk = 0.0030864 k( 202) = ( 0.1714816 0.7634956 0.6472306), wk = 0.0030864 k( 203) = ( 0.1469842 0.7590107 0.6520522), wk = 0.0030864 k( 204) = ( 0.1224868 0.7545257 0.6568738), wk = 0.0030864 k( 205) = ( 0.0979895 0.7500408 0.6616954), wk = 0.0030864 k( 206) = ( 0.0734921 0.7455558 0.6665170), wk = 0.0030864 k( 207) = ( 0.0489947 0.7410709 0.6713387), wk = 0.0030864 k( 208) = ( 0.0244974 0.7365859 0.6761603), wk = 0.0030864 k( 209) = ( 0.0000000 0.7321010 0.6809819), wk = 0.0030864 k( 210) = ( 0.0000000 0.7321010 0.6809819), wk = 0.0030864 k( 211) = ( 0.0065790 0.7154317 0.6989025), wk = 0.0030864 k( 212) = ( 0.0131579 0.6987625 0.7168230), wk = 0.0030864 k( 213) = ( 0.0197368 0.6820932 0.7347436), wk = 0.0030864 k( 214) = ( 0.0263158 0.6654239 0.7526642), wk = 0.0030864 k( 215) = ( 0.0328947 0.6487546 0.7705848), wk = 0.0030864 k( 216) = ( 0.0394737 0.6320854 0.7885053), wk = 0.0030864 k( 217) = ( 0.0460526 0.6154161 0.8064259), wk = 0.0030864 k( 218) = ( 0.0526316 0.5987468 0.8243465), wk = 0.0030864 k( 219) = ( 0.0592105 0.5820776 0.8422671), wk = 0.0030864 k( 220) = ( 0.0657895 0.5654083 0.8601876), wk = 0.0030864 k( 221) = ( 0.0723684 0.5487390 0.8781082), wk = 0.0030864 k( 222) = ( 0.0789474 0.5320698 0.8960288), wk = 0.0030864 k( 223) = ( 0.0855263 0.5154005 0.9139494), wk = 0.0030864 k( 224) = ( 0.0921053 0.4987312 0.9318699), wk = 0.0030864 k( 225) = ( 0.0986842 0.4820620 0.9497905), wk = 0.0030864 k( 226) = ( 0.1052632 0.4653927 0.9677111), wk = 0.0030864 k( 227) = ( 0.1118421 0.4487234 0.9856317), wk = 0.0030864 k( 228) = ( 0.1184210 0.4320542 1.0035522), wk = 0.0030864 k( 229) = ( 0.1250000 0.4153849 1.0214728), wk = 0.0030864 k( 230) = ( 0.1315790 0.3987156 1.0393934), wk = 0.0030864 k( 231) = ( 0.1381579 0.3820464 1.0573140), wk = 0.0030864 k( 232) = ( 0.1447368 0.3653771 1.0752346), wk = 0.0030864 k( 233) = ( 0.1513158 0.3487078 1.0931551), wk = 0.0030864 k( 234) = ( 0.1578947 0.3320386 1.1110757), wk = 0.0030864 k( 235) = ( 0.1644737 0.3153693 1.1289963), wk = 0.0030864 k( 236) = ( 0.1710526 0.2987000 1.1469169), wk = 0.0030864 k( 237) = ( 0.1776316 0.2820308 1.1648374), wk = 0.0030864 k( 238) = ( 0.1842105 0.2653615 1.1827580), wk = 0.0030864 k( 239) = ( 0.1907895 0.2486922 1.2006786), wk = 0.0030864 k( 240) = ( 0.1973684 0.2320230 1.2185992), wk = 0.0030864 k( 241) = ( 0.2039474 0.2153537 1.2365197), wk = 0.0030864 k( 242) = ( 0.2105263 0.1986844 1.2544403), wk = 0.0030864 k( 243) = ( 0.2171053 0.1820152 1.2723609), wk = 0.0030864 k( 244) = ( 0.2236842 0.1653459 1.2902815), wk = 0.0030864 k( 245) = ( 0.2302632 0.1486766 1.3082021), wk = 0.0030864 k( 246) = ( 0.2368421 0.1320073 1.3261226), wk = 0.0030864 k( 247) = ( 0.2434210 0.1153381 1.3440432), wk = 0.0030864 k( 248) = ( 0.2500000 0.0986688 1.3619638), wk = 0.0030864 k( 249) = ( 0.2500000 0.0986688 1.3619638), wk = 0.0030864 k( 250) = ( 0.2708333 0.1068912 1.3531241), wk = 0.0030864 k( 251) = ( 0.2916667 0.1151136 1.3442845), wk = 0.0030864 k( 252) = ( 0.3125000 0.1233360 1.3354449), wk = 0.0030864 k( 253) = ( 0.3333333 0.1315584 1.3266052), wk = 0.0030864 k( 254) = ( 0.3541667 0.1397808 1.3177656), wk = 0.0030864 k( 255) = ( 0.3750000 0.1480032 1.3089260), wk = 0.0030864 k( 256) = ( 0.3958333 0.1562256 1.3000864), wk = 0.0030864 k( 257) = ( 0.4166667 0.1644480 1.2912467), wk = 0.0030864 k( 258) = ( 0.4375000 0.1726704 1.2824071), wk = 0.0030864 k( 259) = ( 0.4583333 0.1808928 1.2735675), wk = 0.0030864 k( 260) = ( 0.4791667 0.1891152 1.2647278), wk = 0.0030864 k( 261) = ( 0.5000000 0.1973376 1.2558882), wk = 0.0030864 k( 262) = ( 0.5000000 0.1973376 1.2558882), wk = 0.0030864 k( 263) = ( 0.5000000 0.1973376 1.2307705), wk = 0.0030864 k( 264) = ( 0.5000000 0.1973376 1.2056527), wk = 0.0030864 k( 265) = ( 0.5000000 0.1973376 1.1805349), wk = 0.0030864 k( 266) = ( 0.5000000 0.1973376 1.1554171), wk = 0.0030864 k( 267) = ( 0.5000000 0.1973376 1.1302994), wk = 0.0030864 k( 268) = ( 0.5000000 0.1973376 1.1051816), wk = 0.0030864 k( 269) = ( 0.5000000 0.1973376 1.0800639), wk = 0.0030864 k( 270) = ( 0.5000000 0.1973376 1.0549461), wk = 0.0030864 k( 271) = ( 0.5000000 0.1973376 1.0298283), wk = 0.0030864 k( 272) = ( 0.5000000 0.1973376 1.0047106), wk = 0.0030864 k( 273) = ( 0.5000000 0.1973376 0.9795928), wk = 0.0030864 k( 274) = ( 0.5000000 0.1973376 0.9544751), wk = 0.0030864 k( 275) = ( 0.5000000 0.1973376 0.9293573), wk = 0.0030864 k( 276) = ( 0.5000000 0.1973376 0.9042395), wk = 0.0030864 k( 277) = ( 0.5000000 0.1973376 0.8791217), wk = 0.0030864 k( 278) = ( 0.5000000 0.1973376 0.8540040), wk = 0.0030864 k( 279) = ( 0.5000000 0.1973376 0.8288862), wk = 0.0030864 k( 280) = ( 0.5000000 0.1973376 0.8037685), wk = 0.0030864 k( 281) = ( 0.5000000 0.1973376 0.7786507), wk = 0.0030864 k( 282) = ( 0.5000000 0.1973376 0.7535329), wk = 0.0030864 k( 283) = ( 0.5000000 0.1973376 0.7284152), wk = 0.0030864 k( 284) = ( 0.5000000 0.1973376 0.7032974), wk = 0.0030864 k( 285) = ( 0.5000000 0.1973376 0.6781796), wk = 0.0030864 k( 286) = ( 0.5000000 0.1973376 0.6530619), wk = 0.0030864 k( 287) = ( 0.5000000 0.1973376 0.6279441), wk = 0.0030864 k( 288) = ( 0.5000000 0.1973376 0.6028263), wk = 0.0030864 k( 289) = ( 0.5000000 0.1973376 0.5777086), wk = 0.0030864 k( 290) = ( 0.5000000 0.1973376 0.5525908), wk = 0.0030864 k( 291) = ( 0.5000000 0.1973376 0.5274730), wk = 0.0030864 k( 292) = ( 0.5000000 0.1973376 0.5023553), wk = 0.0030864 k( 293) = ( 0.5000000 0.1973376 0.4772375), wk = 0.0030864 k( 294) = ( 0.5000000 0.1973376 0.4521198), wk = 0.0030864 k( 295) = ( 0.5000000 0.1973376 0.4270020), wk = 0.0030864 k( 296) = ( 0.5000000 0.1973376 0.4018842), wk = 0.0030864 k( 297) = ( 0.5000000 0.1973376 0.3767665), wk = 0.0030864 k( 298) = ( 0.5000000 0.1973376 0.3516487), wk = 0.0030864 k( 299) = ( 0.5000000 0.1973376 0.3265309), wk = 0.0030864 k( 300) = ( 0.5000000 0.1973376 0.3014132), wk = 0.0030864 k( 301) = ( 0.5000000 0.1973376 0.2762954), wk = 0.0030864 k( 302) = ( 0.5000000 0.1973376 0.2511776), wk = 0.0030864 k( 303) = ( 0.5000000 0.1973376 0.2260599), wk = 0.0030864 k( 304) = ( 0.5000000 0.1973376 0.2009421), wk = 0.0030864 k( 305) = ( 0.5000000 0.1973376 0.1758243), wk = 0.0030864 k( 306) = ( 0.5000000 0.1973376 0.1507066), wk = 0.0030864 k( 307) = ( 0.5000000 0.1973376 0.1255888), wk = 0.0030864 k( 308) = ( 0.5000000 0.1973376 0.1004711), wk = 0.0030864 k( 309) = ( 0.5000000 0.1973376 0.0753533), wk = 0.0030864 k( 310) = ( 0.5000000 0.1973376 0.0502355), wk = 0.0030864 k( 311) = ( 0.5000000 0.1973376 0.0251178), wk = 0.0030864 k( 312) = ( 0.5000000 0.1973376 0.0000000), wk = 0.0030864 k( 313) = ( 0.0000000 0.0000000 1.3619638), wk = 0.0030864 k( 314) = ( 0.0227273 0.0089699 1.3619638), wk = 0.0030864 k( 315) = ( 0.0454546 0.0179398 1.3619638), wk = 0.0030864 k( 316) = ( 0.0681818 0.0269097 1.3619638), wk = 0.0030864 k( 317) = ( 0.0909091 0.0358796 1.3619638), wk = 0.0030864 k( 318) = ( 0.1136364 0.0448495 1.3619638), wk = 0.0030864 k( 319) = ( 0.1363636 0.0538194 1.3619638), wk = 0.0030864 k( 320) = ( 0.1590909 0.0627892 1.3619638), wk = 0.0030864 k( 321) = ( 0.1818182 0.0717591 1.3619638), wk = 0.0030864 k( 322) = ( 0.2045454 0.0807290 1.3619638), wk = 0.0030864 k( 323) = ( 0.2272727 0.0896989 1.3619638), wk = 0.0030864 k( 324) = ( 0.2500000 0.0986688 1.3619638), wk = 0.0030864 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.0092593), wk = 0.0030864 k( 3) = ( 0.0000000 0.0000000 0.0185185), wk = 0.0030864 k( 4) = ( 0.0000000 0.0000000 0.0277778), wk = 0.0030864 k( 5) = ( 0.0000000 0.0000000 0.0370370), wk = 0.0030864 k( 6) = ( 0.0000000 0.0000000 0.0462963), wk = 0.0030864 k( 7) = ( 0.0000000 0.0000000 0.0555556), wk = 0.0030864 k( 8) = ( 0.0000000 0.0000000 0.0648148), wk = 0.0030864 k( 9) = ( 0.0000000 0.0000000 0.0740741), wk = 0.0030864 k( 10) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0030864 k( 11) = ( 0.0000000 0.0000000 0.0925926), wk = 0.0030864 k( 12) = ( 0.0000000 0.0000000 0.1018519), wk = 0.0030864 k( 13) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0030864 k( 14) = ( 0.0000000 0.0000000 0.1203704), wk = 0.0030864 k( 15) = ( 0.0000000 0.0000000 0.1296296), wk = 0.0030864 k( 16) = ( 0.0000000 0.0000000 0.1388889), wk = 0.0030864 k( 17) = ( 0.0000000 0.0000000 0.1481482), wk = 0.0030864 k( 18) = ( 0.0000000 0.0000000 0.1574074), wk = 0.0030864 k( 19) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0030864 k( 20) = ( 0.0000000 0.0000000 0.1759259), wk = 0.0030864 k( 21) = ( 0.0000000 0.0000000 0.1851852), wk = 0.0030864 k( 22) = ( 0.0000000 0.0000000 0.1944444), wk = 0.0030864 k( 23) = ( 0.0000000 0.0000000 0.2037037), wk = 0.0030864 k( 24) = ( 0.0000000 0.0000000 0.2129630), wk = 0.0030864 k( 25) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0030864 k( 26) = ( 0.0000000 0.0000000 0.2314815), wk = 0.0030864 k( 27) = ( 0.0000000 0.0000000 0.2407407), wk = 0.0030864 k( 28) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0030864 k( 29) = ( 0.0000000 0.0000000 0.2592593), wk = 0.0030864 k( 30) = ( 0.0000000 0.0000000 0.2685185), wk = 0.0030864 k( 31) = ( 0.0000000 0.0000000 0.2777778), wk = 0.0030864 k( 32) = ( 0.0000000 0.0000000 0.2870370), wk = 0.0030864 k( 33) = ( 0.0000000 0.0000000 0.2962963), wk = 0.0030864 k( 34) = ( 0.0000000 0.0000000 0.3055556), wk = 0.0030864 k( 35) = ( 0.0000000 0.0000000 0.3148148), wk = 0.0030864 k( 36) = ( 0.0000000 0.0000000 0.3240741), wk = 0.0030864 k( 37) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0030864 k( 38) = ( 0.0000000 0.0000000 0.3425926), wk = 0.0030864 k( 39) = ( 0.0000000 0.0000000 0.3518519), wk = 0.0030864 k( 40) = ( 0.0000000 0.0000000 0.3611111), wk = 0.0030864 k( 41) = ( 0.0000000 0.0000000 0.3703704), wk = 0.0030864 k( 42) = ( 0.0000000 0.0000000 0.3796296), wk = 0.0030864 k( 43) = ( 0.0000000 0.0000000 0.3888889), wk = 0.0030864 k( 44) = ( 0.0000000 0.0000000 0.3981482), wk = 0.0030864 k( 45) = ( 0.0000000 0.0000000 0.4074074), wk = 0.0030864 k( 46) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0030864 k( 47) = ( 0.0000000 0.0000000 0.4259259), wk = 0.0030864 k( 48) = ( 0.0000000 0.0000000 0.4351852), wk = 0.0030864 k( 49) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0030864 k( 50) = ( 0.0000000 0.0000000 0.4537037), wk = 0.0030864 k( 51) = ( 0.0000000 0.0000000 0.4629630), wk = 0.0030864 k( 52) = ( 0.0000000 0.0000000 0.4722222), wk = 0.0030864 k( 53) = ( 0.0000000 0.0000000 0.4814815), wk = 0.0030864 k( 54) = ( 0.0000000 0.0000000 0.4907407), wk = 0.0030864 k( 55) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030864 k( 56) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030864 k( 57) = ( -0.0077884 0.0077884 0.5000000), wk = 0.0030864 k( 58) = ( -0.0155768 0.0155768 0.5000000), wk = 0.0030864 k( 59) = ( -0.0233653 0.0233653 0.5000000), wk = 0.0030864 k( 60) = ( -0.0311537 0.0311537 0.5000000), wk = 0.0030864 k( 61) = ( -0.0389421 0.0389421 0.5000000), wk = 0.0030864 k( 62) = ( -0.0389421 0.0389421 0.5000000), wk = 0.0030864 k( 63) = ( -0.0455287 0.0455287 0.4934135), wk = 0.0030864 k( 64) = ( -0.0521152 0.0521152 0.4868269), wk = 0.0030864 k( 65) = ( -0.0587018 0.0587018 0.4802404), wk = 0.0030864 k( 66) = ( -0.0652883 0.0652883 0.4736538), wk = 0.0030864 k( 67) = ( -0.0718748 0.0718748 0.4670673), wk = 0.0030864 k( 68) = ( -0.0784614 0.0784614 0.4604808), wk = 0.0030864 k( 69) = ( -0.0850479 0.0850479 0.4538942), wk = 0.0030864 k( 70) = ( -0.0916345 0.0916345 0.4473077), wk = 0.0030864 k( 71) = ( -0.0982210 0.0982210 0.4407211), wk = 0.0030864 k( 72) = ( -0.1048075 0.1048075 0.4341346), wk = 0.0030864 k( 73) = ( -0.1113941 0.1113941 0.4275481), wk = 0.0030864 k( 74) = ( -0.1179806 0.1179806 0.4209615), wk = 0.0030864 k( 75) = ( -0.1245672 0.1245672 0.4143750), wk = 0.0030864 k( 76) = ( -0.1311537 0.1311537 0.4077884), wk = 0.0030864 k( 77) = ( -0.1377403 0.1377403 0.4012019), wk = 0.0030864 k( 78) = ( -0.1443268 0.1443268 0.3946153), wk = 0.0030864 k( 79) = ( -0.1509133 0.1509133 0.3880288), wk = 0.0030864 k( 80) = ( -0.1574999 0.1574999 0.3814423), wk = 0.0030864 k( 81) = ( -0.1640864 0.1640864 0.3748557), wk = 0.0030864 k( 82) = ( -0.1706729 0.1706730 0.3682692), wk = 0.0030864 k( 83) = ( -0.1772595 0.1772595 0.3616826), wk = 0.0030864 k( 84) = ( -0.1838460 0.1838460 0.3550961), wk = 0.0030864 k( 85) = ( -0.1904326 0.1904326 0.3485096), wk = 0.0030864 k( 86) = ( -0.1970191 0.1970191 0.3419230), wk = 0.0030864 k( 87) = ( -0.2036057 0.2036057 0.3353365), wk = 0.0030864 k( 88) = ( -0.2101922 0.2101922 0.3287499), wk = 0.0030864 k( 89) = ( -0.2167787 0.2167787 0.3221634), wk = 0.0030864 k( 90) = ( -0.2233653 0.2233653 0.3155769), wk = 0.0030864 k( 91) = ( -0.2299518 0.2299518 0.3089903), wk = 0.0030864 k( 92) = ( -0.2365384 0.2365384 0.3024038), wk = 0.0030864 k( 93) = ( -0.2431249 0.2431249 0.2958172), wk = 0.0030864 k( 94) = ( -0.2497115 0.2497115 0.2892307), wk = 0.0030864 k( 95) = ( -0.2562980 0.2562980 0.2826441), wk = 0.0030864 k( 96) = ( -0.2628845 0.2628845 0.2760576), wk = 0.0030864 k( 97) = ( -0.2694711 0.2694711 0.2694711), wk = 0.0030864 k( 98) = ( -0.2694711 0.2694711 0.2694711), wk = 0.0030864 k( 99) = ( -0.2628986 0.2628986 0.2628986), wk = 0.0030864 k( 100) = ( -0.2563261 0.2563261 0.2563261), wk = 0.0030864 k( 101) = ( -0.2497537 0.2497537 0.2497537), wk = 0.0030864 k( 102) = ( -0.2431812 0.2431812 0.2431812), wk = 0.0030864 k( 103) = ( -0.2366087 0.2366087 0.2366087), wk = 0.0030864 k( 104) = ( -0.2300363 0.2300363 0.2300363), wk = 0.0030864 k( 105) = ( -0.2234638 0.2234638 0.2234638), wk = 0.0030864 k( 106) = ( -0.2168914 0.2168914 0.2168913), wk = 0.0030864 k( 107) = ( -0.2103189 0.2103189 0.2103189), wk = 0.0030864 k( 108) = ( -0.2037464 0.2037464 0.2037464), wk = 0.0030864 k( 109) = ( -0.1971739 0.1971739 0.1971739), wk = 0.0030864 k( 110) = ( -0.1906015 0.1906015 0.1906015), wk = 0.0030864 k( 111) = ( -0.1840290 0.1840290 0.1840290), wk = 0.0030864 k( 112) = ( -0.1774566 0.1774566 0.1774566), wk = 0.0030864 k( 113) = ( -0.1708841 0.1708841 0.1708841), wk = 0.0030864 k( 114) = ( -0.1643116 0.1643116 0.1643116), wk = 0.0030864 k( 115) = ( -0.1577392 0.1577392 0.1577392), wk = 0.0030864 k( 116) = ( -0.1511667 0.1511667 0.1511667), wk = 0.0030864 k( 117) = ( -0.1445942 0.1445942 0.1445942), wk = 0.0030864 k( 118) = ( -0.1380218 0.1380218 0.1380218), wk = 0.0030864 k( 119) = ( -0.1314493 0.1314493 0.1314493), wk = 0.0030864 k( 120) = ( -0.1248768 0.1248768 0.1248768), wk = 0.0030864 k( 121) = ( -0.1183044 0.1183044 0.1183044), wk = 0.0030864 k( 122) = ( -0.1117319 0.1117319 0.1117319), wk = 0.0030864 k( 123) = ( -0.1051594 0.1051594 0.1051594), wk = 0.0030864 k( 124) = ( -0.0985870 0.0985870 0.0985870), wk = 0.0030864 k( 125) = ( -0.0920145 0.0920145 0.0920145), wk = 0.0030864 k( 126) = ( -0.0854421 0.0854421 0.0854420), wk = 0.0030864 k( 127) = ( -0.0788696 0.0788696 0.0788696), wk = 0.0030864 k( 128) = ( -0.0722971 0.0722971 0.0722971), wk = 0.0030864 k( 129) = ( -0.0657246 0.0657246 0.0657246), wk = 0.0030864 k( 130) = ( -0.0591522 0.0591522 0.0591522), wk = 0.0030864 k( 131) = ( -0.0525797 0.0525797 0.0525797), wk = 0.0030864 k( 132) = ( -0.0460073 0.0460073 0.0460073), wk = 0.0030864 k( 133) = ( -0.0394348 0.0394348 0.0394348), wk = 0.0030864 k( 134) = ( -0.0328623 0.0328623 0.0328623), wk = 0.0030864 k( 135) = ( -0.0262899 0.0262899 0.0262899), wk = 0.0030864 k( 136) = ( -0.0197174 0.0197174 0.0197174), wk = 0.0030864 k( 137) = ( -0.0131449 0.0131449 0.0131449), wk = 0.0030864 k( 138) = ( -0.0065725 0.0065725 0.0065725), wk = 0.0030864 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 141) = ( 0.0238095 0.0238095 -0.0238095), wk = 0.0030864 k( 142) = ( 0.0476191 0.0476191 -0.0476191), wk = 0.0030864 k( 143) = ( 0.0714286 0.0714286 -0.0714286), wk = 0.0030864 k( 144) = ( 0.0952381 0.0952381 -0.0952381), wk = 0.0030864 k( 145) = ( 0.1190476 0.1190476 -0.1190476), wk = 0.0030864 k( 146) = ( 0.1428571 0.1428571 -0.1428571), wk = 0.0030864 k( 147) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0030864 k( 148) = ( 0.1904762 0.1904762 -0.1904762), wk = 0.0030864 k( 149) = ( 0.2142857 0.2142857 -0.2142857), wk = 0.0030864 k( 150) = ( 0.2380952 0.2380952 -0.2380952), wk = 0.0030864 k( 151) = ( 0.2619048 0.2619048 -0.2619048), wk = 0.0030864 k( 152) = ( 0.2857143 0.2857143 -0.2857143), wk = 0.0030864 k( 153) = ( 0.3095238 0.3095238 -0.3095238), wk = 0.0030864 k( 154) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0030864 k( 155) = ( 0.3571429 0.3571429 -0.3571429), wk = 0.0030864 k( 156) = ( 0.3809524 0.3809524 -0.3809524), wk = 0.0030864 k( 157) = ( 0.4047619 0.4047619 -0.4047619), wk = 0.0030864 k( 158) = ( 0.4285714 0.4285714 -0.4285714), wk = 0.0030864 k( 159) = ( 0.4523810 0.4523810 -0.4523810), wk = 0.0030864 k( 160) = ( 0.4761905 0.4761905 -0.4761905), wk = 0.0030864 k( 161) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030864 k( 162) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030864 k( 163) = ( 0.4934135 0.5065865 -0.4934135), wk = 0.0030864 k( 164) = ( 0.4868269 0.5131731 -0.4868269), wk = 0.0030864 k( 165) = ( 0.4802404 0.5197596 -0.4802404), wk = 0.0030864 k( 166) = ( 0.4736538 0.5263462 -0.4736538), wk = 0.0030864 k( 167) = ( 0.4670673 0.5329327 -0.4670673), wk = 0.0030864 k( 168) = ( 0.4604807 0.5395193 -0.4604807), wk = 0.0030864 k( 169) = ( 0.4538942 0.5461058 -0.4538942), wk = 0.0030864 k( 170) = ( 0.4473077 0.5526923 -0.4473077), wk = 0.0030864 k( 171) = ( 0.4407211 0.5592789 -0.4407211), wk = 0.0030864 k( 172) = ( 0.4341346 0.5658654 -0.4341346), wk = 0.0030864 k( 173) = ( 0.4275481 0.5724520 -0.4275481), wk = 0.0030864 k( 174) = ( 0.4209615 0.5790385 -0.4209615), wk = 0.0030864 k( 175) = ( 0.4143750 0.5856250 -0.4143750), wk = 0.0030864 k( 176) = ( 0.4077884 0.5922116 -0.4077884), wk = 0.0030864 k( 177) = ( 0.4012019 0.5987981 -0.4012019), wk = 0.0030864 k( 178) = ( 0.3946153 0.6053846 -0.3946153), wk = 0.0030864 k( 179) = ( 0.3880288 0.6119712 -0.3880288), wk = 0.0030864 k( 180) = ( 0.3814423 0.6185577 -0.3814423), wk = 0.0030864 k( 181) = ( 0.3748557 0.6251443 -0.3748557), wk = 0.0030864 k( 182) = ( 0.3682692 0.6317308 -0.3682692), wk = 0.0030864 k( 183) = ( 0.3616826 0.6383174 -0.3616826), wk = 0.0030864 k( 184) = ( 0.3550961 0.6449039 -0.3550961), wk = 0.0030864 k( 185) = ( 0.3485096 0.6514904 -0.3485096), wk = 0.0030864 k( 186) = ( 0.3419230 0.6580770 -0.3419230), wk = 0.0030864 k( 187) = ( 0.3353365 0.6646635 -0.3353365), wk = 0.0030864 k( 188) = ( 0.3287499 0.6712501 -0.3287499), wk = 0.0030864 k( 189) = ( 0.3221634 0.6778366 -0.3221634), wk = 0.0030864 k( 190) = ( 0.3155769 0.6844232 -0.3155769), wk = 0.0030864 k( 191) = ( 0.3089903 0.6910097 -0.3089903), wk = 0.0030864 k( 192) = ( 0.3024038 0.6975962 -0.3024038), wk = 0.0030864 k( 193) = ( 0.2958172 0.7041828 -0.2958172), wk = 0.0030864 k( 194) = ( 0.2892307 0.7107693 -0.2892307), wk = 0.0030864 k( 195) = ( 0.2826441 0.7173558 -0.2826441), wk = 0.0030864 k( 196) = ( 0.2760576 0.7239424 -0.2760576), wk = 0.0030864 k( 197) = ( 0.2694711 0.7305289 -0.2694711), wk = 0.0030864 k( 198) = ( 0.2694711 0.7305289 -0.2694711), wk = 0.0030864 k( 199) = ( 0.2449737 0.7095718 -0.2449737), wk = 0.0030864 k( 200) = ( 0.2204763 0.6886146 -0.2204763), wk = 0.0030864 k( 201) = ( 0.1959790 0.6676574 -0.1959790), wk = 0.0030864 k( 202) = ( 0.1714816 0.6467002 -0.1714816), wk = 0.0030864 k( 203) = ( 0.1469842 0.6257430 -0.1469842), wk = 0.0030864 k( 204) = ( 0.1224868 0.6047859 -0.1224869), wk = 0.0030864 k( 205) = ( 0.0979895 0.5838287 -0.0979895), wk = 0.0030864 k( 206) = ( 0.0734921 0.5628715 -0.0734921), wk = 0.0030864 k( 207) = ( 0.0489947 0.5419143 -0.0489947), wk = 0.0030864 k( 208) = ( 0.0244974 0.5209572 -0.0244974), wk = 0.0030864 k( 209) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030864 k( 210) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030864 k( 211) = ( 0.0065790 0.4934211 0.0065790), wk = 0.0030864 k( 212) = ( 0.0131579 0.4868421 0.0131579), wk = 0.0030864 k( 213) = ( 0.0197368 0.4802632 0.0197368), wk = 0.0030864 k( 214) = ( 0.0263158 0.4736842 0.0263158), wk = 0.0030864 k( 215) = ( 0.0328947 0.4671053 0.0328947), wk = 0.0030864 k( 216) = ( 0.0394737 0.4605263 0.0394737), wk = 0.0030864 k( 217) = ( 0.0460526 0.4539474 0.0460526), wk = 0.0030864 k( 218) = ( 0.0526316 0.4473684 0.0526316), wk = 0.0030864 k( 219) = ( 0.0592105 0.4407895 0.0592105), wk = 0.0030864 k( 220) = ( 0.0657895 0.4342105 0.0657895), wk = 0.0030864 k( 221) = ( 0.0723684 0.4276316 0.0723684), wk = 0.0030864 k( 222) = ( 0.0789474 0.4210526 0.0789474), wk = 0.0030864 k( 223) = ( 0.0855263 0.4144737 0.0855263), wk = 0.0030864 k( 224) = ( 0.0921053 0.4078947 0.0921053), wk = 0.0030864 k( 225) = ( 0.0986842 0.4013158 0.0986842), wk = 0.0030864 k( 226) = ( 0.1052632 0.3947368 0.1052632), wk = 0.0030864 k( 227) = ( 0.1118421 0.3881579 0.1118421), wk = 0.0030864 k( 228) = ( 0.1184210 0.3815790 0.1184210), wk = 0.0030864 k( 229) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0030864 k( 230) = ( 0.1315790 0.3684211 0.1315790), wk = 0.0030864 k( 231) = ( 0.1381579 0.3618421 0.1381579), wk = 0.0030864 k( 232) = ( 0.1447368 0.3552632 0.1447368), wk = 0.0030864 k( 233) = ( 0.1513158 0.3486842 0.1513158), wk = 0.0030864 k( 234) = ( 0.1578947 0.3421053 0.1578947), wk = 0.0030864 k( 235) = ( 0.1644737 0.3355263 0.1644737), wk = 0.0030864 k( 236) = ( 0.1710526 0.3289474 0.1710526), wk = 0.0030864 k( 237) = ( 0.1776316 0.3223684 0.1776316), wk = 0.0030864 k( 238) = ( 0.1842105 0.3157895 0.1842105), wk = 0.0030864 k( 239) = ( 0.1907895 0.3092105 0.1907895), wk = 0.0030864 k( 240) = ( 0.1973684 0.3026316 0.1973684), wk = 0.0030864 k( 241) = ( 0.2039474 0.2960526 0.2039474), wk = 0.0030864 k( 242) = ( 0.2105263 0.2894737 0.2105263), wk = 0.0030864 k( 243) = ( 0.2171053 0.2828947 0.2171053), wk = 0.0030864 k( 244) = ( 0.2236842 0.2763158 0.2236842), wk = 0.0030864 k( 245) = ( 0.2302632 0.2697368 0.2302632), wk = 0.0030864 k( 246) = ( 0.2368421 0.2631579 0.2368421), wk = 0.0030864 k( 247) = ( 0.2434210 0.2565789 0.2434211), wk = 0.0030864 k( 248) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030864 k( 249) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030864 k( 250) = ( 0.2708333 0.2708333 0.2259215), wk = 0.0030864 k( 251) = ( 0.2916667 0.2916667 0.2018430), wk = 0.0030864 k( 252) = ( 0.3125000 0.3125000 0.1777645), wk = 0.0030864 k( 253) = ( 0.3333333 0.3333333 0.1536860), wk = 0.0030864 k( 254) = ( 0.3541667 0.3541667 0.1296074), wk = 0.0030864 k( 255) = ( 0.3750000 0.3750000 0.1055289), wk = 0.0030864 k( 256) = ( 0.3958333 0.3958333 0.0814504), wk = 0.0030864 k( 257) = ( 0.4166667 0.4166667 0.0573719), wk = 0.0030864 k( 258) = ( 0.4375000 0.4375000 0.0332934), wk = 0.0030864 k( 259) = ( 0.4583333 0.4583333 0.0092149), wk = 0.0030864 k( 260) = ( 0.4791667 0.4791667 -0.0148636), wk = 0.0030864 k( 261) = ( 0.5000000 0.5000000 -0.0389421), wk = 0.0030864 k( 262) = ( 0.5000000 0.5000000 -0.0389421), wk = 0.0030864 k( 263) = ( 0.5000000 0.5000000 -0.0481633), wk = 0.0030864 k( 264) = ( 0.5000000 0.5000000 -0.0573844), wk = 0.0030864 k( 265) = ( 0.5000000 0.5000000 -0.0666056), wk = 0.0030864 k( 266) = ( 0.5000000 0.5000000 -0.0758268), wk = 0.0030864 k( 267) = ( 0.5000000 0.5000000 -0.0850479), wk = 0.0030864 k( 268) = ( 0.5000000 0.5000000 -0.0942691), wk = 0.0030864 k( 269) = ( 0.5000000 0.5000000 -0.1034902), wk = 0.0030864 k( 270) = ( 0.5000000 0.5000000 -0.1127114), wk = 0.0030864 k( 271) = ( 0.5000000 0.5000000 -0.1219325), wk = 0.0030864 k( 272) = ( 0.5000000 0.5000000 -0.1311537), wk = 0.0030864 k( 273) = ( 0.5000000 0.5000000 -0.1403749), wk = 0.0030864 k( 274) = ( 0.5000000 0.5000000 -0.1495960), wk = 0.0030864 k( 275) = ( 0.5000000 0.5000000 -0.1588172), wk = 0.0030864 k( 276) = ( 0.5000000 0.5000000 -0.1680383), wk = 0.0030864 k( 277) = ( 0.5000000 0.5000000 -0.1772595), wk = 0.0030864 k( 278) = ( 0.5000000 0.5000000 -0.1864806), wk = 0.0030864 k( 279) = ( 0.5000000 0.5000000 -0.1957018), wk = 0.0030864 k( 280) = ( 0.5000000 0.5000000 -0.2049230), wk = 0.0030864 k( 281) = ( 0.5000000 0.5000000 -0.2141441), wk = 0.0030864 k( 282) = ( 0.5000000 0.5000000 -0.2233653), wk = 0.0030864 k( 283) = ( 0.5000000 0.5000000 -0.2325864), wk = 0.0030864 k( 284) = ( 0.5000000 0.5000000 -0.2418076), wk = 0.0030864 k( 285) = ( 0.5000000 0.5000000 -0.2510287), wk = 0.0030864 k( 286) = ( 0.5000000 0.5000000 -0.2602499), wk = 0.0030864 k( 287) = ( 0.5000000 0.5000000 -0.2694711), wk = 0.0030864 k( 288) = ( 0.5000000 0.5000000 -0.2786922), wk = 0.0030864 k( 289) = ( 0.5000000 0.5000000 -0.2879134), wk = 0.0030864 k( 290) = ( 0.5000000 0.5000000 -0.2971345), wk = 0.0030864 k( 291) = ( 0.5000000 0.5000000 -0.3063557), wk = 0.0030864 k( 292) = ( 0.5000000 0.5000000 -0.3155769), wk = 0.0030864 k( 293) = ( 0.5000000 0.5000000 -0.3247980), wk = 0.0030864 k( 294) = ( 0.5000000 0.5000000 -0.3340192), wk = 0.0030864 k( 295) = ( 0.5000000 0.5000000 -0.3432403), wk = 0.0030864 k( 296) = ( 0.5000000 0.5000000 -0.3524615), wk = 0.0030864 k( 297) = ( 0.5000000 0.5000000 -0.3616826), wk = 0.0030864 k( 298) = ( 0.5000000 0.5000000 -0.3709038), wk = 0.0030864 k( 299) = ( 0.5000000 0.5000000 -0.3801250), wk = 0.0030864 k( 300) = ( 0.5000000 0.5000000 -0.3893461), wk = 0.0030864 k( 301) = ( 0.5000000 0.5000000 -0.3985673), wk = 0.0030864 k( 302) = ( 0.5000000 0.5000000 -0.4077884), wk = 0.0030864 k( 303) = ( 0.5000000 0.5000000 -0.4170096), wk = 0.0030864 k( 304) = ( 0.5000000 0.5000000 -0.4262307), wk = 0.0030864 k( 305) = ( 0.5000000 0.5000000 -0.4354519), wk = 0.0030864 k( 306) = ( 0.5000000 0.5000000 -0.4446731), wk = 0.0030864 k( 307) = ( 0.5000000 0.5000000 -0.4538942), wk = 0.0030864 k( 308) = ( 0.5000000 0.5000000 -0.4631154), wk = 0.0030864 k( 309) = ( 0.5000000 0.5000000 -0.4723365), wk = 0.0030864 k( 310) = ( 0.5000000 0.5000000 -0.4815577), wk = 0.0030864 k( 311) = ( 0.5000000 0.5000000 -0.4907788), wk = 0.0030864 k( 312) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030864 k( 313) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030864 k( 314) = ( 0.0227273 0.0227273 0.4772727), wk = 0.0030864 k( 315) = ( 0.0454546 0.0454546 0.4545455), wk = 0.0030864 k( 316) = ( 0.0681818 0.0681818 0.4318182), wk = 0.0030864 k( 317) = ( 0.0909091 0.0909091 0.4090909), wk = 0.0030864 k( 318) = ( 0.1136364 0.1136364 0.3863636), wk = 0.0030864 k( 319) = ( 0.1363636 0.1363636 0.3636364), wk = 0.0030864 k( 320) = ( 0.1590909 0.1590909 0.3409091), wk = 0.0030864 k( 321) = ( 0.1818182 0.1818182 0.3181818), wk = 0.0030864 k( 322) = ( 0.2045454 0.2045454 0.2954546), wk = 0.0030864 k( 323) = ( 0.2272727 0.2272727 0.2727273), wk = 0.0030864 k( 324) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030864 Dense grid: 68083 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 35913 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 264, 40) NL pseudopotentials 0.21 Mb ( 132, 104) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.01 Mb ( 1891) G-vector shells 0.01 Mb ( 859) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 264, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.13 Mb ( 104, 2, 40) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./Ba2Zn.save/charge-density.dat Starting wfc are 38 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.1 secs Computing kpt #: 2 total cpu time spent up to now is 3.7 secs Computing kpt #: 3 total cpu time spent up to now is 4.4 secs Computing kpt #: 4 total cpu time spent up to now is 5.0 secs Computing kpt #: 5 total cpu time spent up to now is 5.7 secs Computing kpt #: 6 total cpu time spent up to now is 6.3 secs Computing kpt #: 7 total cpu time spent up to now is 6.9 secs Computing kpt #: 8 total cpu time spent up to now is 7.5 secs Computing kpt #: 9 total cpu time spent up to now is 8.0 secs Computing kpt #: 10 total cpu time spent up to now is 8.6 secs Computing kpt #: 11 total cpu time spent up to now is 9.2 secs Computing kpt #: 12 total cpu time spent up to now is 9.8 secs Computing kpt #: 13 total cpu time spent up to now is 10.4 secs Computing kpt #: 14 total cpu time spent up to now is 11.0 secs Computing kpt #: 15 total cpu time spent up to now is 11.5 secs Computing kpt #: 16 total cpu time spent up to now is 12.1 secs Computing kpt #: 17 total cpu time spent up to now is 12.7 secs Computing kpt #: 18 total cpu time spent up to now is 13.2 secs Computing kpt #: 19 total cpu time spent up to now is 13.8 secs Computing kpt #: 20 total cpu time spent up to now is 14.4 secs Computing kpt #: 21 total cpu time spent up to now is 15.0 secs Computing kpt #: 22 total cpu time spent up to now is 15.6 secs Computing kpt #: 23 total cpu time spent up to now is 16.1 secs Computing kpt #: 24 total cpu time spent up to now is 16.7 secs Computing kpt #: 25 total cpu time spent up to now is 17.3 secs Computing kpt #: 26 total cpu time spent up to now is 17.9 secs Computing kpt #: 27 total cpu time spent up to now is 18.4 secs Computing kpt #: 28 total cpu time spent up to now is 19.0 secs Computing kpt #: 29 total cpu time spent up to now is 19.6 secs Computing kpt #: 30 total cpu time spent up to now is 20.1 secs Computing kpt #: 31 total cpu time spent up to now is 20.7 secs Computing kpt #: 32 total cpu time spent up to now is 21.2 secs Computing kpt #: 33 total cpu time spent up to now is 21.8 secs Computing kpt #: 34 total cpu time spent up to now is 22.3 secs Computing kpt #: 35 total cpu time spent up to now is 23.0 secs Computing kpt #: 36 total cpu time spent up to now is 23.6 secs Computing kpt #: 37 total cpu time spent up to now is 24.1 secs Computing kpt #: 38 total cpu time spent up to now is 24.7 secs Computing kpt #: 39 total cpu time spent up to now is 25.2 secs Computing kpt #: 40 total cpu time spent up to now is 25.8 secs Computing kpt #: 41 total cpu time spent up to now is 26.3 secs Computing kpt #: 42 total cpu time spent up to now is 26.8 secs Computing kpt #: 43 total cpu time spent up to now is 27.3 secs Computing kpt #: 44 total cpu time spent up to now is 27.8 secs Computing kpt #: 45 total cpu time spent up to now is 28.3 secs Computing kpt #: 46 total cpu time spent up to now is 28.8 secs Computing kpt #: 47 total cpu time spent up to now is 29.3 secs Computing kpt #: 48 total cpu time spent up to now is 29.8 secs Computing kpt #: 49 total cpu time spent up to now is 30.3 secs Computing kpt #: 50 total cpu time spent up to now is 30.8 secs Computing kpt #: 51 total cpu time spent up to now is 31.3 secs Computing kpt #: 52 total cpu time spent up to now is 31.8 secs Computing kpt #: 53 total cpu time spent up to now is 32.3 secs Computing kpt #: 54 total cpu time spent up to now is 32.8 secs Computing kpt #: 55 total cpu time spent up to now is 33.3 secs Computing kpt #: 56 total cpu time spent up to now is 33.8 secs Computing kpt #: 57 total cpu time spent up to now is 34.3 secs Computing kpt #: 58 total cpu time spent up to now is 34.8 secs Computing kpt #: 59 total cpu time spent up to now is 35.3 secs Computing kpt #: 60 total cpu time spent up to now is 35.8 secs Computing kpt #: 61 total cpu time spent up to now is 36.3 secs Computing kpt #: 62 total cpu time spent up to now is 36.8 secs Computing kpt #: 63 total cpu time spent up to now is 37.4 secs Computing kpt #: 64 total cpu time spent up to now is 37.9 secs Computing kpt #: 65 total cpu time spent up to now is 38.4 secs Computing kpt #: 66 total cpu time spent up to now is 38.9 secs Computing kpt #: 67 total cpu time spent up to now is 39.4 secs Computing kpt #: 68 total cpu time spent up to now is 39.9 secs Computing kpt #: 69 total cpu time spent up to now is 40.4 secs Computing kpt #: 70 total cpu time spent up to now is 41.0 secs Computing kpt #: 71 total cpu time spent up to now is 41.5 secs Computing kpt #: 72 total cpu time spent up to now is 42.0 secs Computing kpt #: 73 total cpu time spent up to now is 42.6 secs Computing kpt #: 74 total cpu time spent up to now is 43.1 secs Computing kpt #: 75 total cpu time spent up to now is 43.6 secs Computing kpt #: 76 total cpu time spent up to now is 44.2 secs Computing kpt #: 77 total cpu time spent up to now is 44.7 secs Computing kpt #: 78 total cpu time spent up to now is 45.3 secs Computing kpt #: 79 total cpu time spent up to now is 45.9 secs Computing kpt #: 80 total cpu time spent up to now is 46.4 secs Computing kpt #: 81 total cpu time spent up to now is 47.0 secs Computing kpt #: 82 total cpu time spent up to now is 47.6 secs Computing kpt #: 83 total cpu time spent up to now is 48.1 secs Computing kpt #: 84 total cpu time spent up to now is 48.7 secs Computing kpt #: 85 total cpu time spent up to now is 49.3 secs Computing kpt #: 86 total cpu time spent up to now is 49.9 secs Computing kpt #: 87 total cpu time spent up to now is 50.4 secs Computing kpt #: 88 total cpu time spent up to now is 51.0 secs Computing kpt #: 89 total cpu time spent up to now is 51.6 secs Computing kpt #: 90 total cpu time spent up to now is 52.2 secs Computing kpt #: 91 total cpu time spent up to now is 52.8 secs Computing kpt #: 92 total cpu time spent up to now is 53.4 secs Computing kpt #: 93 total cpu time spent up to now is 53.9 secs Computing kpt #: 94 total cpu time spent up to now is 54.5 secs Computing kpt #: 95 total cpu time spent up to now is 55.1 secs Computing kpt #: 96 total cpu time spent up to now is 55.7 secs Computing kpt #: 97 total cpu time spent up to now is 56.3 secs Computing kpt #: 98 total cpu time spent up to now is 56.9 secs Computing kpt #: 99 total cpu time spent up to now is 57.5 secs Computing kpt #: 100 total cpu time spent up to now is 58.1 secs Computing kpt #: 101 total cpu time spent up to now is 58.7 secs Computing kpt #: 102 total cpu time spent up to now is 59.3 secs Computing kpt #: 103 total cpu time spent up to now is 59.9 secs Computing kpt #: 104 total cpu time spent up to now is 60.5 secs Computing kpt #: 105 total cpu time spent up to now is 61.0 secs Computing kpt #: 106 total cpu time spent up to now is 61.6 secs Computing kpt #: 107 total cpu time spent up to now is 62.2 secs Computing kpt #: 108 total cpu time spent up to now is 62.9 secs Computing kpt #: 109 total cpu time spent up to now is 63.5 secs Computing kpt #: 110 total cpu time spent up to now is 64.1 secs Computing kpt #: 111 total cpu time spent up to now is 64.7 secs Computing kpt #: 112 total cpu time spent up to now is 65.3 secs Computing kpt #: 113 total cpu time spent up to now is 65.9 secs Computing kpt #: 114 total cpu time spent up to now is 66.5 secs Computing kpt #: 115 total cpu time spent up to now is 67.1 secs Computing kpt #: 116 total cpu time spent up to now is 67.7 secs Computing kpt #: 117 total cpu time spent up to now is 68.3 secs Computing kpt #: 118 total cpu time spent up to now is 68.9 secs Computing kpt #: 119 total cpu time spent up to now is 69.5 secs Computing kpt #: 120 total cpu time spent up to now is 70.1 secs Computing kpt #: 121 total cpu time spent up to now is 70.7 secs Computing kpt #: 122 total cpu time spent up to now is 71.3 secs Computing kpt #: 123 total cpu time spent up to now is 71.9 secs Computing kpt #: 124 total cpu time spent up to now is 72.5 secs Computing kpt #: 125 total cpu time spent up to now is 73.1 secs Computing kpt #: 126 total cpu time spent up to now is 73.6 secs Computing kpt #: 127 total cpu time spent up to now is 74.2 secs Computing kpt #: 128 total cpu time spent up to now is 74.8 secs Computing kpt #: 129 total cpu time spent up to now is 75.4 secs Computing kpt #: 130 total cpu time spent up to now is 75.9 secs Computing kpt #: 131 total cpu time spent up to now is 76.5 secs Computing kpt #: 132 total cpu time spent up to now is 77.1 secs Computing kpt #: 133 total cpu time spent up to now is 77.6 secs Computing kpt #: 134 total cpu time spent up to now is 78.2 secs Computing kpt #: 135 total cpu time spent up to now is 78.7 secs Computing kpt #: 136 total cpu time spent up to now is 79.4 secs Computing kpt #: 137 total cpu time spent up to now is 80.1 secs Computing kpt #: 138 total cpu time spent up to now is 80.7 secs Computing kpt #: 139 total cpu time spent up to now is 81.4 secs Computing kpt #: 140 total cpu time spent up to now is 82.0 secs Computing kpt #: 141 total cpu time spent up to now is 82.7 secs Computing kpt #: 142 total cpu time spent up to now is 83.4 secs Computing kpt #: 143 total cpu time spent up to now is 83.9 secs Computing kpt #: 144 total cpu time spent up to now is 84.5 secs Computing kpt #: 145 total cpu time spent up to now is 85.1 secs Computing kpt #: 146 total cpu time spent up to now is 85.6 secs Computing kpt #: 147 total cpu time spent up to now is 86.3 secs Computing kpt #: 148 total cpu time spent up to now is 86.9 secs Computing kpt #: 149 total cpu time spent up to now is 87.6 secs Computing kpt #: 150 total cpu time spent up to now is 88.2 secs Computing kpt #: 151 total cpu time spent up to now is 88.9 secs Computing kpt #: 152 total cpu time spent up to now is 89.5 secs Computing kpt #: 153 total cpu time spent up to now is 90.2 secs Computing kpt #: 154 total cpu time spent up to now is 90.9 secs Computing kpt #: 155 total cpu time spent up to now is 91.6 secs Computing kpt #: 156 total cpu time spent up to now is 92.2 secs Computing kpt #: 157 total cpu time spent up to now is 92.9 secs Computing kpt #: 158 total cpu time spent up to now is 93.6 secs Computing kpt #: 159 total cpu time spent up to now is 94.2 secs Computing kpt #: 160 total cpu time spent up to now is 94.9 secs Computing kpt #: 161 total cpu time spent up to now is 95.5 secs Computing kpt #: 162 total cpu time spent up to now is 96.2 secs Computing kpt #: 163 total cpu time spent up to now is 96.8 secs Computing kpt #: 164 total cpu time spent up to now is 97.5 secs Computing kpt #: 165 total cpu time spent up to now is 98.2 secs Computing kpt #: 166 total cpu time spent up to now is 98.9 secs Computing kpt #: 167 total cpu time spent up to now is 99.6 secs Computing kpt #: 168 total cpu time spent up to now is 100.3 secs Computing kpt #: 169 total cpu time spent up to now is 101.0 secs Computing kpt #: 170 total cpu time spent up to now is 101.5 secs Computing kpt #: 171 total cpu time spent up to now is 102.1 secs Computing kpt #: 172 total cpu time spent up to now is 102.7 secs Computing kpt #: 173 total cpu time spent up to now is 103.3 secs Computing kpt #: 174 total cpu time spent up to now is 103.9 secs Computing kpt #: 175 total cpu time spent up to now is 104.5 secs Computing kpt #: 176 total cpu time spent up to now is 105.1 secs Computing kpt #: 177 total cpu time spent up to now is 105.8 secs Computing kpt #: 178 total cpu time spent up to now is 106.3 secs Computing kpt #: 179 total cpu time spent up to now is 106.9 secs Computing kpt #: 180 total cpu time spent up to now is 107.5 secs Computing kpt #: 181 total cpu time spent up to now is 108.0 secs Computing kpt #: 182 total cpu time spent up to now is 108.6 secs Computing kpt #: 183 total cpu time spent up to now is 109.2 secs Computing kpt #: 184 total cpu time spent up to now is 109.7 secs Computing kpt #: 185 total cpu time spent up to now is 110.3 secs Computing kpt #: 186 total cpu time spent up to now is 110.8 secs Computing kpt #: 187 total cpu time spent up to now is 111.4 secs Computing kpt #: 188 total cpu time spent up to now is 111.9 secs Computing kpt #: 189 total cpu time spent up to now is 112.5 secs Computing kpt #: 190 total cpu time spent up to now is 113.0 secs Computing kpt #: 191 total cpu time spent up to now is 113.6 secs Computing kpt #: 192 total cpu time spent up to now is 114.2 secs Computing kpt #: 193 total cpu time spent up to now is 114.8 secs Computing kpt #: 194 total cpu time spent up to now is 115.5 secs Computing kpt #: 195 total cpu time spent up to now is 116.0 secs Computing kpt #: 196 total cpu time spent up to now is 116.6 secs Computing kpt #: 197 total cpu time spent up to now is 117.2 secs Computing kpt #: 198 total cpu time spent up to now is 117.8 secs Computing kpt #: 199 total cpu time spent up to now is 118.4 secs Computing kpt #: 200 total cpu time spent up to now is 119.1 secs Computing kpt #: 201 total cpu time spent up to now is 119.7 secs Computing kpt #: 202 total cpu time spent up to now is 120.3 secs Computing kpt #: 203 total cpu time spent up to now is 120.9 secs Computing kpt #: 204 total cpu time spent up to now is 121.5 secs Computing kpt #: 205 total cpu time spent up to now is 122.1 secs Computing kpt #: 206 total cpu time spent up to now is 122.7 secs Computing kpt #: 207 total cpu time spent up to now is 123.3 secs Computing kpt #: 208 total cpu time spent up to now is 123.9 secs Computing kpt #: 209 total cpu time spent up to now is 124.5 secs Computing kpt #: 210 total cpu time spent up to now is 125.1 secs Computing kpt #: 211 total cpu time spent up to now is 125.7 secs Computing kpt #: 212 total cpu time spent up to now is 126.2 secs Computing kpt #: 213 total cpu time spent up to now is 126.8 secs Computing kpt #: 214 total cpu time spent up to now is 127.4 secs Computing kpt #: 215 total cpu time spent up to now is 128.0 secs Computing kpt #: 216 total cpu time spent up to now is 128.6 secs Computing kpt #: 217 total cpu time spent up to now is 129.2 secs Computing kpt #: 218 total cpu time spent up to now is 129.8 secs Computing kpt #: 219 total cpu time spent up to now is 130.4 secs Computing kpt #: 220 total cpu time spent up to now is 131.1 secs Computing kpt #: 221 total cpu time spent up to now is 131.7 secs Computing kpt #: 222 total cpu time spent up to now is 132.2 secs Computing kpt #: 223 total cpu time spent up to now is 132.8 secs Computing kpt #: 224 total cpu time spent up to now is 133.4 secs Computing kpt #: 225 total cpu time spent up to now is 134.0 secs Computing kpt #: 226 total cpu time spent up to now is 134.6 secs Computing kpt #: 227 total cpu time spent up to now is 135.2 secs Computing kpt #: 228 total cpu time spent up to now is 135.8 secs Computing kpt #: 229 total cpu time spent up to now is 136.4 secs Computing kpt #: 230 total cpu time spent up to now is 137.0 secs Computing kpt #: 231 total cpu time spent up to now is 137.6 secs Computing kpt #: 232 total cpu time spent up to now is 138.1 secs Computing kpt #: 233 total cpu time spent up to now is 138.7 secs Computing kpt #: 234 total cpu time spent up to now is 139.3 secs Computing kpt #: 235 total cpu time spent up to now is 139.8 secs Computing kpt #: 236 total cpu time spent up to now is 140.3 secs Computing kpt #: 237 total cpu time spent up to now is 140.9 secs Computing kpt #: 238 total cpu time spent up to now is 141.4 secs Computing kpt #: 239 total cpu time spent up to now is 141.9 secs Computing kpt #: 240 total cpu time spent up to now is 142.4 secs Computing kpt #: 241 total cpu time spent up to now is 143.0 secs Computing kpt #: 242 total cpu time spent up to now is 143.5 secs Computing kpt #: 243 total cpu time spent up to now is 144.0 secs Computing kpt #: 244 total cpu time spent up to now is 144.5 secs Computing kpt #: 245 total cpu time spent up to now is 145.0 secs Computing kpt #: 246 total cpu time spent up to now is 145.5 secs Computing kpt #: 247 total cpu time spent up to now is 146.0 secs Computing kpt #: 248 total cpu time spent up to now is 146.6 secs Computing kpt #: 249 total cpu time spent up to now is 147.1 secs Computing kpt #: 250 total cpu time spent up to now is 147.6 secs Computing kpt #: 251 total cpu time spent up to now is 148.2 secs Computing kpt #: 252 total cpu time spent up to now is 148.7 secs Computing kpt #: 253 total cpu time spent up to now is 149.2 secs Computing kpt #: 254 total cpu time spent up to now is 149.7 secs Computing kpt #: 255 total cpu time spent up to now is 150.2 secs Computing kpt #: 256 total cpu time spent up to now is 150.7 secs Computing kpt #: 257 total cpu time spent up to now is 151.2 secs Computing kpt #: 258 total cpu time spent up to now is 151.8 secs Computing kpt #: 259 total cpu time spent up to now is 152.3 secs Computing kpt #: 260 total cpu time spent up to now is 152.8 secs Computing kpt #: 261 total cpu time spent up to now is 153.3 secs Computing kpt #: 262 total cpu time spent up to now is 153.8 secs Computing kpt #: 263 total cpu time spent up to now is 154.3 secs Computing kpt #: 264 total cpu time spent up to now is 154.8 secs Computing kpt #: 265 total cpu time spent up to now is 155.3 secs Computing kpt #: 266 total cpu time spent up to now is 155.9 secs Computing kpt #: 267 total cpu time spent up to now is 156.4 secs Computing kpt #: 268 total cpu time spent up to now is 156.9 secs Computing kpt #: 269 total cpu time spent up to now is 157.4 secs Computing kpt #: 270 total cpu time spent up to now is 158.0 secs Computing kpt #: 271 total cpu time spent up to now is 158.5 secs Computing kpt #: 272 total cpu time spent up to now is 159.1 secs Computing kpt #: 273 total cpu time spent up to now is 159.6 secs Computing kpt #: 274 total cpu time spent up to now is 160.2 secs Computing kpt #: 275 total cpu time spent up to now is 160.7 secs Computing kpt #: 276 total cpu time spent up to now is 161.3 secs Computing kpt #: 277 total cpu time spent up to now is 161.9 secs Computing kpt #: 278 total cpu time spent up to now is 162.4 secs Computing kpt #: 279 total cpu time spent up to now is 163.0 secs Computing kpt #: 280 total cpu time spent up to now is 163.6 secs Computing kpt #: 281 total cpu time spent up to now is 164.1 secs Computing kpt #: 282 total cpu time spent up to now is 164.7 secs Computing kpt #: 283 total cpu time spent up to now is 165.3 secs Computing kpt #: 284 total cpu time spent up to now is 165.8 secs Computing kpt #: 285 total cpu time spent up to now is 166.4 secs Computing kpt #: 286 total cpu time spent up to now is 167.0 secs Computing kpt #: 287 total cpu time spent up to now is 167.5 secs Computing kpt #: 288 total cpu time spent up to now is 168.1 secs Computing kpt #: 289 total cpu time spent up to now is 168.7 secs Computing kpt #: 290 total cpu time spent up to now is 169.2 secs Computing kpt #: 291 total cpu time spent up to now is 169.8 secs Computing kpt #: 292 total cpu time spent up to now is 170.4 secs Computing kpt #: 293 total cpu time spent up to now is 170.9 secs Computing kpt #: 294 total cpu time spent up to now is 171.5 secs Computing kpt #: 295 total cpu time spent up to now is 172.1 secs Computing kpt #: 296 total cpu time spent up to now is 172.6 secs Computing kpt #: 297 total cpu time spent up to now is 173.2 secs Computing kpt #: 298 total cpu time spent up to now is 173.8 secs Computing kpt #: 299 total cpu time spent up to now is 174.4 secs Computing kpt #: 300 total cpu time spent up to now is 175.0 secs Computing kpt #: 301 total cpu time spent up to now is 175.6 secs Computing kpt #: 302 total cpu time spent up to now is 176.2 secs Computing kpt #: 303 total cpu time spent up to now is 176.8 secs Computing kpt #: 304 total cpu time spent up to now is 177.3 secs Computing kpt #: 305 total cpu time spent up to now is 177.9 secs Computing kpt #: 306 total cpu time spent up to now is 178.5 secs Computing kpt #: 307 total cpu time spent up to now is 179.2 secs Computing kpt #: 308 total cpu time spent up to now is 179.9 secs Computing kpt #: 309 total cpu time spent up to now is 180.5 secs Computing kpt #: 310 total cpu time spent up to now is 181.2 secs Computing kpt #: 311 total cpu time spent up to now is 181.9 secs Computing kpt #: 312 total cpu time spent up to now is 182.5 secs Computing kpt #: 313 total cpu time spent up to now is 183.0 secs Computing kpt #: 314 total cpu time spent up to now is 183.5 secs Computing kpt #: 315 total cpu time spent up to now is 184.0 secs Computing kpt #: 316 total cpu time spent up to now is 184.5 secs Computing kpt #: 317 total cpu time spent up to now is 185.0 secs Computing kpt #: 318 total cpu time spent up to now is 185.5 secs Computing kpt #: 319 total cpu time spent up to now is 186.0 secs Computing kpt #: 320 total cpu time spent up to now is 186.6 secs Computing kpt #: 321 total cpu time spent up to now is 187.1 secs Computing kpt #: 322 total cpu time spent up to now is 187.6 secs Computing kpt #: 323 total cpu time spent up to now is 188.1 secs Computing kpt #: 324 total cpu time spent up to now is 188.7 secs ethr = 3.13E-08, avg # of iterations = 18.3 total cpu time spent up to now is 188.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4491 PWs) bands (ev): -21.6419 -21.6419 -21.5946 -21.5946 -8.2543 -8.2543 -8.0671 -8.0671 -6.3746 -6.3746 -6.0329 -6.0329 -5.9869 -5.9869 -5.9691 -5.9691 -0.0749 -0.0749 -0.0641 -0.0641 0.2721 0.2721 0.2852 0.2852 0.2997 0.2997 2.2806 2.2806 5.6128 5.6128 6.4762 6.4762 7.3436 7.3436 7.8634 7.8634 8.4778 8.4778 9.2091 9.2091 k = 0.0000 0.0000 0.0252 ( 4483 PWs) bands (ev): -21.6418 -21.6418 -21.5946 -21.5946 -8.2544 -8.2544 -8.0673 -8.0673 -6.3746 -6.3746 -6.0335 -6.0335 -5.9869 -5.9869 -5.9696 -5.9696 -0.0749 -0.0749 -0.0640 -0.0640 0.2721 0.2721 0.2852 0.2852 0.2997 0.2997 2.2824 2.2824 5.6153 5.6153 6.4752 6.4752 7.3451 7.3451 7.8631 7.8631 8.4758 8.4758 9.2113 9.2113 k = 0.0000 0.0000 0.0504 ( 4487 PWs) bands (ev): -21.6416 -21.6416 -21.5945 -21.5945 -8.2546 -8.2546 -8.0680 -8.0680 -6.3746 -6.3746 -6.0351 -6.0351 -5.9869 -5.9869 -5.9710 -5.9710 -0.0748 -0.0748 -0.0641 -0.0641 0.2722 0.2722 0.2852 0.2852 0.2996 0.2996 2.2876 2.2876 5.6226 5.6226 6.4723 6.4723 7.3497 7.3497 7.8619 7.8619 8.4699 8.4699 9.2172 9.2172 k = 0.0000 0.0000 0.0757 ( 4493 PWs) bands (ev): -21.6413 -21.6413 -21.5943 -21.5943 -8.2549 -8.2549 -8.0692 -8.0692 -6.3747 -6.3747 -6.0379 -6.0379 -5.9870 -5.9870 -5.9735 -5.9735 -0.0747 -0.0747 -0.0641 -0.0641 0.2724 0.2724 0.2853 0.2853 0.2994 0.2994 2.2963 2.2963 5.6349 5.6349 6.4674 6.4674 7.3573 7.3573 7.8599 7.8599 8.4608 8.4608 9.2247 9.2247 k = 0.0000 0.0000 0.1009 ( 4497 PWs) bands (ev): -21.6408 -21.6408 -21.5940 -21.5940 -8.2554 -8.2554 -8.0708 -8.0708 -6.3748 -6.3748 -6.0416 -6.0416 -5.9873 -5.9873 -5.9768 -5.9768 -0.0745 -0.0745 -0.0641 -0.0641 0.2726 0.2726 0.2854 0.2854 0.2992 0.2992 2.3085 2.3085 5.6519 5.6519 6.4607 6.4607 7.3679 7.3679 7.8570 7.8570 8.4496 8.4496 9.2319 9.2319 k = 0.0000 0.0000 0.1261 ( 4502 PWs) bands (ev): -21.6402 -21.6402 -21.5936 -21.5936 -8.2560 -8.2560 -8.0729 -8.0729 -6.3749 -6.3749 -6.0461 -6.0461 -5.9879 -5.9879 -5.9809 -5.9809 -0.0743 -0.0743 -0.0641 -0.0641 0.2728 0.2728 0.2854 0.2854 0.2989 0.2989 2.3240 2.3240 5.6738 5.6738 6.4524 6.4524 7.3814 7.3814 7.8529 7.8529 8.4372 8.4372 9.2376 9.2376 k = 0.0000 0.0000 0.1513 ( 4508 PWs) bands (ev): -21.6395 -21.6395 -21.5932 -21.5932 -8.2567 -8.2567 -8.0754 -8.0754 -6.3750 -6.3750 -6.0515 -6.0515 -5.9896 -5.9896 -5.9851 -5.9851 -0.0741 -0.0741 -0.0642 -0.0642 0.2731 0.2731 0.2856 0.2856 0.2986 0.2986 2.3427 2.3427 5.7002 5.7002 6.4426 6.4426 7.3978 7.3978 7.8476 7.8476 8.4246 8.4246 9.2420 9.2420 k = 0.0000 0.0000 0.1766 ( 4510 PWs) bands (ev): -21.6386 -21.6386 -21.5927 -21.5927 -8.2576 -8.2576 -8.0784 -8.0784 -6.3751 -6.3751 -6.0576 -6.0576 -5.9941 -5.9941 -5.9876 -5.9876 -0.0738 -0.0738 -0.0642 -0.0642 0.2735 0.2735 0.2857 0.2857 0.2982 0.2982 2.3647 2.3647 5.7313 5.7313 6.4316 6.4316 7.4169 7.4169 7.8408 7.8408 8.4127 8.4127 9.2457 9.2457 k = 0.0000 0.0000 0.2018 ( 4506 PWs) bands (ev): -21.6376 -21.6376 -21.5921 -21.5921 -8.2586 -8.2586 -8.0818 -8.0818 -6.3753 -6.3753 -6.0644 -6.0644 -6.0007 -6.0007 -5.9893 -5.9893 -0.0735 -0.0735 -0.0642 -0.0642 0.2739 0.2739 0.2859 0.2859 0.2978 0.2978 2.3897 2.3897 5.7667 5.7667 6.4196 6.4196 7.4386 7.4386 7.8322 7.8322 8.4020 8.4020 9.2495 9.2495 k = 0.0000 0.0000 0.2270 ( 4500 PWs) bands (ev): -21.6365 -21.6365 -21.5915 -21.5915 -8.2597 -8.2597 -8.0856 -8.0856 -6.3754 -6.3754 -6.0717 -6.0717 -6.0084 -6.0084 -5.9909 -5.9909 -0.0731 -0.0731 -0.0642 -0.0642 0.2745 0.2745 0.2861 0.2861 0.2973 0.2973 2.4177 2.4177 5.8064 5.8064 6.4069 6.4069 7.4629 7.4629 7.8218 7.8218 8.3927 8.3927 9.2542 9.2542 k = 0.0000 0.0000 0.2522 ( 4492 PWs) bands (ev): -21.6353 -21.6353 -21.5907 -21.5907 -8.2609 -8.2609 -8.0898 -8.0898 -6.3755 -6.3755 -6.0797 -6.0797 -6.0170 -6.0170 -5.9929 -5.9929 -0.0728 -0.0728 -0.0642 -0.0642 0.2750 0.2750 0.2863 0.2863 0.2968 0.2968 2.4484 2.4484 5.8502 5.8502 6.3939 6.3939 7.4895 7.4895 7.8091 7.8091 8.3852 8.3852 9.2600 9.2600 k = 0.0000 0.0000 0.2774 ( 4490 PWs) bands (ev): -21.6340 -21.6340 -21.5900 -21.5900 -8.2623 -8.2623 -8.0944 -8.0944 -6.3756 -6.3756 -6.0881 -6.0881 -6.0263 -6.0263 -5.9951 -5.9951 -0.0724 -0.0724 -0.0642 -0.0642 0.2757 0.2757 0.2866 0.2866 0.2963 0.2963 2.4818 2.4818 5.8978 5.8978 6.3809 6.3809 7.5182 7.5182 7.7942 7.7942 8.3793 8.3793 9.2671 9.2671 k = 0.0000 0.0000 0.3027 ( 4494 PWs) bands (ev): -21.6326 -21.6326 -21.5891 -21.5891 -8.2638 -8.2638 -8.0993 -8.0993 -6.3757 -6.3757 -6.0970 -6.0970 -6.0363 -6.0363 -5.9977 -5.9977 -0.0720 -0.0720 -0.0642 -0.0642 0.2763 0.2763 0.2868 0.2868 0.2957 0.2957 2.5177 2.5177 5.9489 5.9489 6.3682 6.3682 7.5488 7.5488 7.7768 7.7768 8.3748 8.3748 9.2741 9.2741 k = 0.0000 0.0000 0.3279 ( 4486 PWs) bands (ev): -21.6310 -21.6310 -21.5882 -21.5882 -8.2654 -8.2654 -8.1046 -8.1046 -6.3758 -6.3758 -6.1063 -6.1063 -6.0469 -6.0469 -6.0006 -6.0006 -0.0715 -0.0715 -0.0641 -0.0641 0.2771 0.2771 0.2871 0.2871 0.2951 0.2951 2.5558 2.5558 6.0033 6.0033 6.3563 6.3563 7.5810 7.5810 7.7568 7.7568 8.3712 8.3712 9.2763 9.2763 k = 0.0000 0.0000 0.3531 ( 4492 PWs) bands (ev): -21.6294 -21.6294 -21.5872 -21.5872 -8.2672 -8.2672 -8.1102 -8.1102 -6.3758 -6.3758 -6.1160 -6.1160 -6.0581 -6.0581 -6.0038 -6.0038 -0.0711 -0.0711 -0.0641 -0.0641 0.2779 0.2779 0.2873 0.2873 0.2944 0.2944 2.5959 2.5959 6.0604 6.0604 6.3456 6.3456 7.6146 7.6146 7.7342 7.7342 8.3678 8.3678 9.2621 9.2621 k = 0.0000 0.0000 0.3783 ( 4488 PWs) bands (ev): -21.6277 -21.6277 -21.5862 -21.5862 -8.2690 -8.2690 -8.1161 -8.1161 -6.3758 -6.3758 -6.1260 -6.1260 -6.0698 -6.0698 -6.0073 -6.0073 -0.0707 -0.0707 -0.0640 -0.0640 0.2788 0.2788 0.2875 0.2875 0.2938 0.2938 2.6379 2.6379 6.1198 6.1198 6.3367 6.3367 7.6491 7.6491 7.7092 7.7092 8.3637 8.3637 9.2302 9.2302 k = 0.0000 0.0000 0.4035 ( 4494 PWs) bands (ev): -21.6259 -21.6259 -21.5851 -21.5851 -8.2710 -8.2710 -8.1222 -8.1222 -6.3758 -6.3758 -6.1363 -6.1363 -6.0820 -6.0820 -6.0111 -6.0111 -0.0703 -0.0703 -0.0639 -0.0639 0.2797 0.2797 0.2877 0.2877 0.2932 0.2932 2.6816 2.6816 6.1803 6.1803 6.3304 6.3304 7.6794 7.6794 7.6863 7.6863 8.3576 8.3576 9.1913 9.1913 k = 0.0000 0.0000 0.4288 ( 4490 PWs) bands (ev): -21.6240 -21.6240 -21.5840 -21.5840 -8.2731 -8.2731 -8.1286 -8.1286 -6.3757 -6.3757 -6.1469 -6.1469 -6.0945 -6.0945 -6.0151 -6.0151 -0.0699 -0.0699 -0.0638 -0.0638 0.2807 0.2807 0.2878 0.2878 0.2926 0.2926 2.7266 2.7266 6.2394 6.2394 6.3293 6.3293 7.6511 7.6511 7.7198 7.7198 8.3479 8.3479 9.1507 9.1507 k = 0.0000 0.0000 0.4540 ( 4492 PWs) bands (ev): -21.6220 -21.6220 -21.5829 -21.5829 -8.2754 -8.2754 -8.1353 -8.1353 -6.3756 -6.3756 -6.1576 -6.1576 -6.1074 -6.1074 -6.0194 -6.0194 -0.0695 -0.0695 -0.0637 -0.0637 0.2818 0.2818 0.2878 0.2878 0.2922 0.2922 2.7728 2.7728 6.2854 6.2854 6.3446 6.3446 7.6190 7.6190 7.7545 7.7545 8.3327 8.3327 9.1103 9.1103 k = 0.0000 0.0000 0.4792 ( 4496 PWs) bands (ev): -21.6200 -21.6200 -21.5817 -21.5817 -8.2777 -8.2777 -8.1421 -8.1421 -6.3755 -6.3755 -6.1685 -6.1685 -6.1205 -6.1205 -6.0239 -6.0239 -0.0691 -0.0691 -0.0635 -0.0635 0.2829 0.2829 0.2877 0.2877 0.2919 0.2919 2.8199 2.8199 6.3020 6.3020 6.3922 6.3922 7.5848 7.5848 7.7882 7.7882 8.3100 8.3100 9.0709 9.0709 k = 0.0000 0.0000 0.5044 ( 4496 PWs) bands (ev): -21.6179 -21.6179 -21.5804 -21.5804 -8.2801 -8.2801 -8.1491 -8.1491 -6.3753 -6.3753 -6.1795 -6.1795 -6.1339 -6.1339 -6.0286 -6.0286 -0.0688 -0.0688 -0.0632 -0.0632 0.2840 0.2840 0.2874 0.2874 0.2918 0.2918 2.8677 2.8677 6.3083 6.3083 6.4524 6.4524 7.5488 7.5488 7.8201 7.8201 8.2781 8.2781 9.0331 9.0331 k = 0.0000 0.0000 0.5297 ( 4488 PWs) bands (ev): -21.6157 -21.6157 -21.5792 -21.5792 -8.2826 -8.2826 -8.1563 -8.1563 -6.3751 -6.3751 -6.1905 -6.1905 -6.1474 -6.1474 -6.0336 -6.0336 -0.0684 -0.0684 -0.0630 -0.0630 0.2852 0.2852 0.2870 0.2870 0.2919 0.2919 2.9158 2.9158 6.3150 6.3150 6.5140 6.5140 7.5112 7.5112 7.8496 7.8496 8.2357 8.2357 8.9975 8.9975 k = 0.0000 0.0000 0.5549 ( 4496 PWs) bands (ev): -21.6135 -21.6135 -21.5779 -21.5779 -8.2852 -8.2852 -8.1636 -8.1636 -6.3749 -6.3749 -6.2015 -6.2015 -6.1610 -6.1610 -6.0386 -6.0386 -0.0681 -0.0681 -0.0627 -0.0627 0.2859 0.2859 0.2870 0.2870 0.2921 0.2921 2.9642 2.9642 6.3241 6.3241 6.5740 6.5740 7.4724 7.4724 7.8758 7.8758 8.1828 8.1828 8.9641 8.9641 k = 0.0000 0.0000 0.5801 ( 4492 PWs) bands (ev): -21.6113 -21.6113 -21.5766 -21.5766 -8.2879 -8.2879 -8.1710 -8.1710 -6.3748 -6.3748 -6.2124 -6.2124 -6.1746 -6.1746 -6.0438 -6.0438 -0.0678 -0.0678 -0.0624 -0.0624 0.2854 0.2854 0.2881 0.2881 0.2924 0.2924 3.0126 3.0126 6.3362 6.3362 6.6307 6.6307 7.4326 7.4326 7.8977 7.8977 8.1206 8.1206 8.9334 8.9334 k = 0.0000 0.0000 0.6053 ( 4486 PWs) bands (ev): -21.6090 -21.6090 -21.5752 -21.5752 -8.2906 -8.2906 -8.1785 -8.1785 -6.3747 -6.3747 -6.2232 -6.2232 -6.1882 -6.1882 -6.0491 -6.0491 -0.0675 -0.0675 -0.0620 -0.0620 0.2847 0.2847 0.2894 0.2894 0.2928 0.2928 3.0607 3.0607 6.3518 6.3518 6.6825 6.6825 7.3920 7.3920 7.9134 7.9134 8.0521 8.0521 8.9058 8.9058 k = 0.0000 0.0000 0.6305 ( 4488 PWs) bands (ev): -21.6068 -21.6068 -21.5739 -21.5739 -8.2934 -8.2934 -8.1860 -8.1860 -6.3747 -6.3747 -6.2338 -6.2338 -6.2018 -6.2018 -6.0545 -6.0545 -0.0672 -0.0672 -0.0617 -0.0617 0.2840 0.2840 0.2908 0.2908 0.2931 0.2931 3.1083 3.1083 6.3708 6.3708 6.7280 6.7280 7.3509 7.3509 7.9150 7.9150 7.9868 7.9868 8.8827 8.8827 k = 0.0000 0.0000 0.6558 ( 4486 PWs) bands (ev): -21.6045 -21.6045 -21.5725 -21.5725 -8.2963 -8.2963 -8.1935 -8.1935 -6.3748 -6.3748 -6.2441 -6.2441 -6.2152 -6.2152 -6.0600 -6.0600 -0.0669 -0.0669 -0.0613 -0.0613 0.2832 0.2832 0.2923 0.2923 0.2935 0.2935 3.1552 3.1552 6.3934 6.3934 6.7659 6.7659 7.3095 7.3095 7.8690 7.8690 7.9598 7.9598 8.8654 8.8654 k = 0.0000 0.0000 0.6810 ( 4494 PWs) bands (ev): -21.6022 -21.6022 -21.5712 -21.5712 -8.2992 -8.2992 -8.2010 -8.2010 -6.3751 -6.3751 -6.2542 -6.2542 -6.2284 -6.2284 -6.0655 -6.0655 -0.0666 -0.0666 -0.0610 -0.0610 0.2824 0.2824 0.2937 0.2937 0.2940 0.2940 3.2014 3.2014 6.4193 6.4193 6.7949 6.7949 7.2681 7.2681 7.7910 7.7910 7.9573 7.9573 8.8553 8.8553 k = 0.0000 0.0000 0.7062 ( 4492 PWs) bands (ev): -21.5999 -21.5999 -21.5698 -21.5698 -8.3021 -8.3021 -8.2084 -8.2084 -6.3757 -6.3757 -6.2638 -6.2638 -6.2413 -6.2413 -6.0711 -6.0711 -0.0663 -0.0663 -0.0606 -0.0606 0.2817 0.2817 0.2943 0.2943 0.2954 0.2954 3.2465 3.2465 6.4484 6.4484 6.8142 6.8142 7.2268 7.2268 7.7073 7.7073 7.9551 7.9551 8.8537 8.8537 k = 0.0000 0.0000 0.7314 ( 4492 PWs) bands (ev): -21.5976 -21.5976 -21.5685 -21.5685 -8.3050 -8.3050 -8.2158 -8.2158 -6.3766 -6.3766 -6.2731 -6.2731 -6.2538 -6.2538 -6.0766 -6.0766 -0.0660 -0.0660 -0.0602 -0.0602 0.2810 0.2810 0.2947 0.2947 0.2969 0.2969 3.2906 3.2906 6.4802 6.4802 6.8233 6.8233 7.1858 7.1858 7.6231 7.6231 7.9498 7.9498 8.8614 8.8614 k = 0.0000 0.0000 0.7566 ( 4490 PWs) bands (ev): -21.5953 -21.5953 -21.5672 -21.5672 -8.3080 -8.3080 -8.2231 -8.2231 -6.3779 -6.3779 -6.2821 -6.2821 -6.2656 -6.2656 -6.0822 -6.0822 -0.0657 -0.0657 -0.0598 -0.0598 0.2802 0.2802 0.2952 0.2952 0.2985 0.2985 3.3334 3.3334 6.5140 6.5140 6.8221 6.8221 7.1453 7.1453 7.5405 7.5405 7.9411 7.9411 8.8784 8.8784 k = 0.0000 0.0000 0.7819 ( 4486 PWs) bands (ev): -21.5930 -21.5930 -21.5658 -21.5658 -8.3109 -8.3109 -8.2304 -8.2304 -6.3797 -6.3797 -6.2910 -6.2910 -6.2764 -6.2764 -6.0877 -6.0877 -0.0654 -0.0654 -0.0595 -0.0595 0.2795 0.2795 0.2956 0.2956 0.3001 0.3001 3.3750 3.3750 6.5488 6.5488 6.8112 6.8112 7.1054 7.1054 7.4616 7.4616 7.9293 7.9293 8.9043 8.9043 k = 0.0000 0.0000 0.8071 ( 4498 PWs) bands (ev): -21.5908 -21.5908 -21.5645 -21.5645 -8.3138 -8.3138 -8.2374 -8.2374 -6.3820 -6.3820 -6.3003 -6.3003 -6.2857 -6.2857 -6.0932 -6.0932 -0.0651 -0.0651 -0.0591 -0.0591 0.2789 0.2789 0.2960 0.2960 0.3017 0.3017 3.4151 3.4151 6.5831 6.5831 6.7915 6.7915 7.0664 7.0664 7.3883 7.3883 7.9149 7.9149 8.9380 8.9380 k = 0.0000 0.0000 0.8323 ( 4494 PWs) bands (ev): -21.5886 -21.5886 -21.5633 -21.5633 -8.3167 -8.3167 -8.2443 -8.2443 -6.3850 -6.3850 -6.3101 -6.3101 -6.2930 -6.2930 -6.0985 -6.0985 -0.0647 -0.0647 -0.0587 -0.0587 0.2782 0.2782 0.2964 0.2964 0.3033 0.3033 3.4539 3.4539 6.6143 6.6143 6.7643 6.7643 7.0282 7.0282 7.3234 7.3234 7.8983 7.8983 8.9773 8.9773 k = 0.0000 0.0000 0.8575 ( 4498 PWs) bands (ev): -21.5865 -21.5865 -21.5620 -21.5620 -8.3196 -8.3196 -8.2511 -8.2511 -6.3887 -6.3887 -6.3203 -6.3203 -6.2986 -6.2986 -6.1038 -6.1038 -0.0644 -0.0644 -0.0584 -0.0584 0.2776 0.2776 0.2967 0.2967 0.3049 0.3049 3.4913 3.4913 6.6391 6.6391 6.7311 6.7311 6.9908 6.9908 7.2704 7.2704 7.8802 7.8802 9.0173 9.0173 k = 0.0000 0.0000 0.8828 ( 4490 PWs) bands (ev): -21.5844 -21.5844 -21.5608 -21.5608 -8.3224 -8.3224 -8.2576 -8.2576 -6.3929 -6.3929 -6.3306 -6.3306 -6.3028 -6.3028 -6.1090 -6.1090 -0.0641 -0.0641 -0.0580 -0.0580 0.2770 0.2770 0.2971 0.2971 0.3066 0.3066 3.5272 3.5272 6.6518 6.6518 6.6945 6.6945 6.9544 6.9544 7.2337 7.2337 7.8610 7.8610 9.0397 9.0397 k = 0.0000 0.0000 0.9080 ( 4490 PWs) bands (ev): -21.5823 -21.5823 -21.5596 -21.5596 -8.3251 -8.3251 -8.2639 -8.2639 -6.3975 -6.3975 -6.3407 -6.3407 -6.3059 -6.3059 -6.1140 -6.1140 -0.0638 -0.0638 -0.0576 -0.0576 0.2765 0.2765 0.2975 0.2975 0.3081 0.3081 3.5617 3.5617 6.6394 6.6394 6.6653 6.6653 6.9188 6.9188 7.2171 7.2171 7.8410 7.8410 9.0243 9.0243 k = 0.0000 0.0000 0.9332 ( 4486 PWs) bands (ev): -21.5804 -21.5804 -21.5585 -21.5585 -8.3278 -8.3278 -8.2700 -8.2700 -6.4026 -6.4026 -6.3505 -6.3505 -6.3080 -6.3080 -6.1189 -6.1189 -0.0634 -0.0634 -0.0572 -0.0572 0.2760 0.2760 0.2978 0.2978 0.3097 0.3097 3.5946 3.5946 6.5997 6.5997 6.6450 6.6450 6.8844 6.8844 7.2218 7.2218 7.8206 7.8206 8.9885 8.9885 k = 0.0000 0.0000 0.9584 ( 4484 PWs) bands (ev): -21.5785 -21.5785 -21.5574 -21.5574 -8.3304 -8.3304 -8.2758 -8.2758 -6.4079 -6.4079 -6.3599 -6.3599 -6.3095 -6.3095 -6.1236 -6.1236 -0.0631 -0.0631 -0.0569 -0.0569 0.2755 0.2755 0.2982 0.2982 0.3112 0.3112 3.6262 3.6262 6.5545 6.5545 6.6150 6.6150 6.8516 6.8516 7.2454 7.2454 7.8003 7.8003 8.9448 8.9448 k = 0.0000 0.0000 0.9836 ( 4480 PWs) bands (ev): -21.5767 -21.5767 -21.5563 -21.5563 -8.3329 -8.3329 -8.2814 -8.2814 -6.4133 -6.4133 -6.3689 -6.3689 -6.3103 -6.3103 -6.1282 -6.1282 -0.0628 -0.0628 -0.0565 -0.0565 0.2751 0.2751 0.2985 0.2985 0.3127 0.3127 3.6562 3.6562 6.5082 6.5082 6.5758 6.5758 6.8206 6.8206 7.2831 7.2831 7.7801 7.7801 8.8977 8.8977 k = 0.0000 0.0000 1.0089 ( 4484 PWs) bands (ev): -21.5750 -21.5750 -21.5553 -21.5553 -8.3352 -8.3352 -8.2867 -8.2867 -6.4187 -6.4187 -6.3774 -6.3774 -6.3108 -6.3108 -6.1325 -6.1325 -0.0625 -0.0625 -0.0562 -0.0562 0.2746 0.2746 0.2988 0.2988 0.3141 0.3141 3.6847 3.6847 6.4619 6.4619 6.5311 6.5311 6.7914 6.7914 7.3303 7.3303 7.7605 7.7605 8.8501 8.8501 k = 0.0000 0.0000 1.0341 ( 4480 PWs) bands (ev): -21.5734 -21.5734 -21.5544 -21.5544 -8.3375 -8.3375 -8.2916 -8.2916 -6.4240 -6.4240 -6.3853 -6.3853 -6.3109 -6.3109 -6.1366 -6.1366 -0.0623 -0.0623 -0.0558 -0.0558 0.2743 0.2743 0.2991 0.2991 0.3155 0.3155 3.7118 3.7118 6.4166 6.4166 6.4839 6.4839 6.7640 6.7640 7.3832 7.3832 7.7415 7.7415 8.8040 8.8040 k = 0.0000 0.0000 1.0593 ( 4480 PWs) bands (ev): -21.5718 -21.5718 -21.5535 -21.5535 -8.3396 -8.3396 -8.2963 -8.2963 -6.4291 -6.4291 -6.3928 -6.3928 -6.3107 -6.3107 -6.1405 -6.1405 -0.0620 -0.0620 -0.0554 -0.0554 0.2739 0.2739 0.2993 0.2993 0.3168 0.3168 3.7372 3.7372 6.3729 6.3729 6.4364 6.4364 6.7385 6.7385 7.4389 7.4389 7.7234 7.7234 8.7613 8.7613 k = 0.0000 0.0000 1.0845 ( 4470 PWs) bands (ev): -21.5704 -21.5704 -21.5526 -21.5526 -8.3416 -8.3416 -8.3006 -8.3006 -6.4340 -6.4340 -6.3997 -6.3997 -6.3104 -6.3104 -6.1442 -6.1442 -0.0618 -0.0618 -0.0551 -0.0551 0.2736 0.2736 0.2996 0.2996 0.3180 0.3180 3.7611 3.7611 6.3312 6.3312 6.3900 6.3900 6.7150 6.7150 7.4948 7.4948 7.7063 7.7063 8.7235 8.7235 k = 0.0000 0.0000 1.1097 ( 4470 PWs) bands (ev): -21.5691 -21.5691 -21.5519 -21.5519 -8.3435 -8.3435 -8.3046 -8.3046 -6.4385 -6.4385 -6.4060 -6.4060 -6.3100 -6.3100 -6.1476 -6.1476 -0.0616 -0.0616 -0.0547 -0.0547 0.2734 0.2734 0.2998 0.2998 0.3191 0.3191 3.7833 3.7833 6.2920 6.2920 6.3458 6.3458 6.6933 6.6933 7.5489 7.5489 7.6905 7.6905 8.6921 8.6921 k = 0.0000 0.0000 1.1350 ( 4464 PWs) bands (ev): -21.5679 -21.5679 -21.5512 -21.5512 -8.3452 -8.3452 -8.3082 -8.3082 -6.4428 -6.4428 -6.4117 -6.4117 -6.3095 -6.3095 -6.1507 -6.1507 -0.0614 -0.0614 -0.0544 -0.0544 0.2731 0.2731 0.3000 0.3000 0.3202 0.3202 3.8038 3.8038 6.2556 6.2556 6.3045 6.3045 6.6735 6.6735 7.5991 7.5991 7.6762 7.6762 8.6684 8.6684 k = 0.0000 0.0000 1.1602 ( 4472 PWs) bands (ev): -21.5668 -21.5668 -21.5505 -21.5505 -8.3467 -8.3467 -8.3115 -8.3115 -6.4466 -6.4466 -6.4169 -6.4169 -6.3090 -6.3090 -6.1535 -6.1535 -0.0612 -0.0612 -0.0541 -0.0541 0.2729 0.2729 0.3002 0.3002 0.3211 0.3211 3.8225 3.8225 6.2224 6.2224 6.2665 6.2665 6.6558 6.6558 7.6416 7.6416 7.6658 7.6658 8.6532 8.6532 k = 0.0000 0.0000 1.1854 ( 4476 PWs) bands (ev): -21.5658 -21.5658 -21.5500 -21.5500 -8.3481 -8.3481 -8.3144 -8.3144 -6.4501 -6.4501 -6.4214 -6.4214 -6.3085 -6.3085 -6.1560 -6.1560 -0.0611 -0.0611 -0.0539 -0.0539 0.2727 0.2727 0.3004 0.3004 0.3220 0.3220 3.8393 3.8393 6.1926 6.1926 6.2323 6.2323 6.6400 6.6400 7.6474 7.6474 7.6871 7.6871 8.6468 8.6468 k = 0.0000 0.0000 1.2106 ( 4468 PWs) bands (ev): -21.5650 -21.5650 -21.5495 -21.5495 -8.3493 -8.3493 -8.3170 -8.3170 -6.4531 -6.4531 -6.4254 -6.4254 -6.3080 -6.3080 -6.1582 -6.1582 -0.0609 -0.0609 -0.0536 -0.0536 0.2726 0.2726 0.3005 0.3005 0.3228 0.3228 3.8541 3.8541 6.1663 6.1663 6.2021 6.2021 6.6263 6.6263 7.6380 7.6380 7.7181 7.7181 8.6488 8.6488 k = 0.0000 0.0000 1.2359 ( 4468 PWs) bands (ev): -21.5642 -21.5642 -21.5491 -21.5491 -8.3503 -8.3503 -8.3191 -8.3191 -6.4557 -6.4557 -6.4288 -6.4288 -6.3075 -6.3075 -6.1601 -6.1601 -0.0608 -0.0608 -0.0534 -0.0534 0.2724 0.2724 0.3006 0.3006 0.3234 0.3234 3.8669 3.8669 6.1439 6.1439 6.1761 6.1761 6.6147 6.6147 7.6293 7.6293 7.7429 7.7429 8.6579 8.6579 k = 0.0000 0.0000 1.2611 ( 4466 PWs) bands (ev): -21.5636 -21.5636 -21.5487 -21.5487 -8.3512 -8.3512 -8.3209 -8.3209 -6.4579 -6.4579 -6.4315 -6.4315 -6.3071 -6.3071 -6.1617 -6.1617 -0.0607 -0.0607 -0.0532 -0.0532 0.2723 0.2723 0.3007 0.3007 0.3239 0.3239 3.8774 3.8774 6.1253 6.1253 6.1547 6.1547 6.6051 6.6051 7.6220 7.6220 7.7613 7.7613 8.6720 8.6720 k = 0.0000 0.0000 1.2863 ( 4468 PWs) bands (ev): -21.5632 -21.5632 -21.5485 -21.5485 -8.3518 -8.3518 -8.3223 -8.3223 -6.4596 -6.4596 -6.4337 -6.4337 -6.3068 -6.3068 -6.1629 -6.1629 -0.0607 -0.0607 -0.0531 -0.0531 0.2722 0.2722 0.3008 0.3008 0.3244 0.3244 3.8857 3.8857 6.1108 6.1108 6.1378 6.1378 6.5977 6.5977 7.6163 7.6163 7.7741 7.7741 8.6880 8.6880 k = 0.0000 0.0000 1.3115 ( 4464 PWs) bands (ev): -21.5628 -21.5628 -21.5483 -21.5483 -8.3523 -8.3523 -8.3233 -8.3233 -6.4608 -6.4608 -6.4352 -6.4352 -6.3065 -6.3065 -6.1638 -6.1638 -0.0606 -0.0606 -0.0530 -0.0530 0.2722 0.2722 0.3009 0.3009 0.3247 0.3247 3.8917 3.8917 6.1003 6.1003 6.1257 6.1257 6.5924 6.5924 7.6121 7.6121 7.7823 7.7823 8.7026 8.7026 k = 0.0000 0.0000 1.3367 ( 4460 PWs) bands (ev): -21.5626 -21.5626 -21.5481 -21.5481 -8.3526 -8.3526 -8.3239 -8.3239 -6.4615 -6.4615 -6.4361 -6.4361 -6.3064 -6.3064 -6.1643 -6.1643 -0.0606 -0.0606 -0.0529 -0.0529 0.2722 0.2722 0.3009 0.3009 0.3248 0.3248 3.8953 3.8953 6.0940 6.0940 6.1184 6.1184 6.5892 6.5892 7.6096 7.6096 7.7868 7.7868 8.7129 8.7129 k = 0.0000 0.0000 1.3620 ( 4460 PWs) bands (ev): -21.5626 -21.5626 -21.5481 -21.5481 -8.3527 -8.3527 -8.3241 -8.3241 -6.4617 -6.4617 -6.4365 -6.4365 -6.3063 -6.3063 -6.1645 -6.1645 -0.0606 -0.0606 -0.0529 -0.0529 0.2721 0.2721 0.3009 0.3009 0.3249 0.3249 3.8965 3.8965 6.0919 6.0919 6.1160 6.1160 6.5881 6.5881 7.6088 7.6088 7.7883 7.7883 8.7166 8.7166 k = 0.0000 0.0000 1.3620 ( 4460 PWs) bands (ev): -21.5626 -21.5626 -21.5481 -21.5481 -8.3527 -8.3527 -8.3241 -8.3241 -6.4617 -6.4617 -6.4365 -6.4365 -6.3063 -6.3063 -6.1645 -6.1645 -0.0606 -0.0606 -0.0529 -0.0529 0.2721 0.2721 0.3009 0.3009 0.3249 0.3249 3.8965 3.8965 6.0919 6.0919 6.1160 6.1160 6.5881 6.5881 7.6088 7.6088 7.7883 7.7883 8.7166 8.7166 k =-0.0078 0.0197 1.3620 ( 4464 PWs) bands (ev): -21.5626 -21.5626 -21.5482 -21.5482 -8.3526 -8.3526 -8.3240 -8.3240 -6.4616 -6.4616 -6.4362 -6.4362 -6.3062 -6.3062 -6.1645 -6.1645 -0.0606 -0.0606 -0.0529 -0.0529 0.2722 0.2722 0.3009 0.3009 0.3249 0.3249 3.8962 3.8962 6.0931 6.0931 6.1170 6.1170 6.5846 6.5846 7.6081 7.6081 7.7948 7.7948 8.7158 8.7158 k =-0.0156 0.0395 1.3620 ( 4464 PWs) bands (ev): -21.5627 -21.5627 -21.5483 -21.5483 -8.3522 -8.3522 -8.3238 -8.3238 -6.4614 -6.4614 -6.4353 -6.4353 -6.3058 -6.3058 -6.1647 -6.1647 -0.0606 -0.0606 -0.0529 -0.0529 0.2722 0.2722 0.3009 0.3009 0.3247 0.3247 3.8953 3.8953 6.0965 6.0965 6.1199 6.1199 6.5746 6.5746 7.6059 7.6059 7.8140 7.8140 8.7135 8.7135 k =-0.0234 0.0592 1.3620 ( 4456 PWs) bands (ev): -21.5628 -21.5628 -21.5485 -21.5485 -8.3515 -8.3515 -8.3234 -8.3234 -6.4609 -6.4609 -6.4339 -6.4339 -6.3052 -6.3052 -6.1649 -6.1649 -0.0606 -0.0606 -0.0529 -0.0529 0.2723 0.2723 0.3009 0.3009 0.3246 0.3246 3.8938 3.8938 6.1022 6.1022 6.1247 6.1247 6.5589 6.5589 7.6022 7.6022 7.8452 7.8452 8.7097 8.7097 k =-0.0312 0.0789 1.3620 ( 4448 PWs) bands (ev): -21.5630 -21.5630 -21.5489 -21.5489 -8.3506 -8.3506 -8.3228 -8.3228 -6.4602 -6.4602 -6.4319 -6.4319 -6.3043 -6.3043 -6.1651 -6.1651 -0.0606 -0.0606 -0.0530 -0.0530 0.2724 0.2724 0.3008 0.3008 0.3243 0.3243 3.8915 3.8915 6.1101 6.1101 6.1315 6.1315 6.5387 6.5387 7.5970 7.5970 7.8869 7.8869 8.7044 8.7044 k =-0.0389 0.0987 1.3620 ( 4452 PWs) bands (ev): -21.5633 -21.5633 -21.5493 -21.5493 -8.3495 -8.3495 -8.3221 -8.3221 -6.4593 -6.4593 -6.4294 -6.4294 -6.3031 -6.3031 -6.1655 -6.1655 -0.0607 -0.0607 -0.0531 -0.0531 0.2725 0.2725 0.3007 0.3007 0.3239 0.3239 3.8884 3.8884 6.1201 6.1201 6.1402 6.1402 6.5154 6.5154 7.5905 7.5905 7.9379 7.9379 8.6975 8.6975 k =-0.0389 0.0987 1.3620 ( 4452 PWs) bands (ev): -21.5633 -21.5633 -21.5493 -21.5493 -8.3495 -8.3495 -8.3221 -8.3221 -6.4593 -6.4593 -6.4294 -6.4294 -6.3031 -6.3031 -6.1655 -6.1655 -0.0607 -0.0607 -0.0531 -0.0531 0.2725 0.2725 0.3007 0.3007 0.3239 0.3239 3.8884 3.8884 6.1201 6.1201 6.1402 6.1402 6.5154 6.5154 7.5905 7.5905 7.9379 7.9379 8.6975 8.6975 k =-0.0455 0.1154 1.3440 ( 4460 PWs) bands (ev): -21.5636 -21.5636 -21.5497 -21.5497 -8.3482 -8.3482 -8.3212 -8.3212 -6.4582 -6.4582 -6.4268 -6.4268 -6.3020 -6.3020 -6.1657 -6.1657 -0.0607 -0.0607 -0.0532 -0.0532 0.2726 0.2726 0.3007 0.3007 0.3235 0.3235 3.8846 3.8846 6.1313 6.1313 6.1503 6.1503 6.4947 6.4947 7.5844 7.5844 7.9864 7.9864 8.6888 8.6888 k =-0.0521 0.1320 1.3261 ( 4456 PWs) bands (ev): -21.5639 -21.5639 -21.5503 -21.5503 -8.3468 -8.3468 -8.3201 -8.3201 -6.4567 -6.4567 -6.4237 -6.4237 -6.3006 -6.3006 -6.1658 -6.1658 -0.0608 -0.0608 -0.0533 -0.0533 0.2728 0.2728 0.3006 0.3006 0.3230 0.3230 3.8789 3.8789 6.1460 6.1460 6.1642 6.1642 6.4739 6.4739 7.5781 7.5781 8.0381 8.0381 8.6761 8.6761 k =-0.0587 0.1487 1.3081 ( 4462 PWs) bands (ev): -21.5644 -21.5644 -21.5509 -21.5509 -8.3450 -8.3450 -8.3187 -8.3187 -6.4549 -6.4549 -6.4200 -6.4200 -6.2990 -6.2990 -6.1656 -6.1656 -0.0609 -0.0609 -0.0535 -0.0535 0.2730 0.2730 0.3004 0.3004 0.3224 0.3224 3.8715 3.8715 6.1641 6.1641 6.1820 6.1820 6.4534 6.4534 7.5715 7.5715 8.0920 8.0920 8.6604 8.6604 k =-0.0653 0.1654 1.2902 ( 4455 PWs) bands (ev): -21.5650 -21.5650 -21.5516 -21.5516 -8.3431 -8.3431 -8.3170 -8.3170 -6.4527 -6.4527 -6.4159 -6.4159 -6.2971 -6.2971 -6.1653 -6.1653 -0.0610 -0.0610 -0.0537 -0.0537 0.2732 0.2732 0.3003 0.3003 0.3217 0.3217 3.8624 3.8624 6.1856 6.1856 6.2034 6.2034 6.4335 6.4335 7.5645 7.5645 8.1463 8.1463 8.6434 8.6434 k =-0.0719 0.1821 1.2723 ( 4453 PWs) bands (ev): -21.5657 -21.5657 -21.5525 -21.5525 -8.3409 -8.3409 -8.3151 -8.3151 -6.4502 -6.4502 -6.4116 -6.4116 -6.2948 -6.2948 -6.1647 -6.1647 -0.0611 -0.0611 -0.0539 -0.0539 0.2735 0.2735 0.3001 0.3001 0.3209 0.3209 3.8517 3.8517 6.2103 6.2103 6.2286 6.2286 6.4143 6.4143 7.5570 7.5570 8.1991 8.1991 8.6274 8.6274 k =-0.0785 0.1988 1.2543 ( 4461 PWs) bands (ev): -21.5664 -21.5664 -21.5534 -21.5534 -8.3386 -8.3386 -8.3130 -8.3130 -6.4474 -6.4474 -6.4071 -6.4071 -6.2919 -6.2919 -6.1637 -6.1637 -0.0613 -0.0613 -0.0541 -0.0541 0.2737 0.2737 0.2998 0.2998 0.3201 0.3201 3.8395 3.8395 6.2381 6.2381 6.2573 6.2573 6.3960 6.3960 7.5489 7.5489 8.2471 8.2471 8.6155 8.6155 k =-0.0850 0.2155 1.2364 ( 4465 PWs) bands (ev): -21.5673 -21.5673 -21.5543 -21.5543 -8.3360 -8.3360 -8.3107 -8.3107 -6.4444 -6.4444 -6.4025 -6.4025 -6.2885 -6.2885 -6.1625 -6.1625 -0.0615 -0.0615 -0.0544 -0.0544 0.2740 0.2740 0.2995 0.2995 0.3192 0.3192 3.8258 3.8258 6.2687 6.2687 6.2890 6.2890 6.3789 6.3789 7.5401 7.5401 8.2859 8.2859 8.6121 8.6121 k =-0.0916 0.2322 1.2184 ( 4465 PWs) bands (ev): -21.5682 -21.5682 -21.5554 -21.5554 -8.3334 -8.3334 -8.3082 -8.3082 -6.4413 -6.4413 -6.3979 -6.3979 -6.2844 -6.2844 -6.1608 -6.1608 -0.0617 -0.0617 -0.0547 -0.0547 0.2743 0.2743 0.2991 0.2991 0.3182 0.3182 3.8109 3.8109 6.3014 6.3014 6.3219 6.3219 6.3651 6.3651 7.5306 7.5306 8.3110 8.3110 8.6214 8.6214 k =-0.0982 0.2489 1.2005 ( 4465 PWs) bands (ev): -21.5692 -21.5692 -21.5565 -21.5565 -8.3306 -8.3306 -8.3056 -8.3056 -6.4381 -6.4381 -6.3936 -6.3936 -6.2795 -6.2795 -6.1587 -6.1587 -0.0620 -0.0620 -0.0549 -0.0549 0.2746 0.2746 0.2987 0.2987 0.3173 0.3173 3.7948 3.7948 6.3263 6.3263 6.3458 6.3458 6.3745 6.3745 7.5202 7.5202 8.3207 8.3207 8.6447 8.6447 k =-0.1048 0.2656 1.1826 ( 4465 PWs) bands (ev): -21.5702 -21.5702 -21.5577 -21.5577 -8.3277 -8.3277 -8.3028 -8.3028 -6.4349 -6.4349 -6.3896 -6.3896 -6.2738 -6.2738 -6.1562 -6.1562 -0.0623 -0.0623 -0.0552 -0.0552 0.2749 0.2749 0.2982 0.2982 0.3163 0.3163 3.7778 3.7778 6.3172 6.3172 6.3804 6.3804 6.4125 6.4125 7.5090 7.5090 8.3177 8.3177 8.6783 8.6783 k =-0.1114 0.2822 1.1646 ( 4464 PWs) bands (ev): -21.5713 -21.5713 -21.5589 -21.5589 -8.3247 -8.3247 -8.3000 -8.3000 -6.4318 -6.4318 -6.3860 -6.3860 -6.2671 -6.2671 -6.1531 -6.1531 -0.0627 -0.0627 -0.0555 -0.0555 0.2753 0.2753 0.2976 0.2976 0.3154 0.3154 3.7599 3.7599 6.3006 6.3006 6.4207 6.4207 6.4570 6.4570 7.4970 7.4970 8.3068 8.3068 8.7165 8.7165 k =-0.1180 0.2989 1.1467 ( 4464 PWs) bands (ev): -21.5725 -21.5725 -21.5601 -21.5601 -8.3217 -8.3217 -8.2970 -8.2970 -6.4288 -6.4288 -6.3828 -6.3828 -6.2595 -6.2595 -6.1495 -6.1495 -0.0631 -0.0631 -0.0558 -0.0558 0.2756 0.2756 0.2969 0.2969 0.3145 0.3145 3.7413 3.7413 6.2823 6.2823 6.4632 6.4632 6.5050 6.5050 7.4844 7.4844 8.2919 8.2919 8.7542 8.7542 k =-0.1246 0.3156 1.1287 ( 4471 PWs) bands (ev): -21.5736 -21.5736 -21.5614 -21.5614 -8.3187 -8.3187 -8.2941 -8.2941 -6.4260 -6.4260 -6.3800 -6.3800 -6.2510 -6.2510 -6.1453 -6.1453 -0.0635 -0.0635 -0.0560 -0.0560 0.2760 0.2760 0.2961 0.2961 0.3136 0.3136 3.7222 3.7222 6.2626 6.2626 6.5070 6.5070 6.5559 6.5559 7.4713 7.4713 8.2758 8.2758 8.7879 8.7879 k =-0.1312 0.3323 1.1108 ( 4479 PWs) bands (ev): -21.5748 -21.5748 -21.5628 -21.5628 -8.3157 -8.3157 -8.2911 -8.2911 -6.4235 -6.4235 -6.3777 -6.3777 -6.2417 -6.2417 -6.1405 -6.1405 -0.0640 -0.0640 -0.0563 -0.0563 0.2763 0.2763 0.2952 0.2952 0.3128 0.3128 3.7028 3.7028 6.2416 6.2416 6.5516 6.5516 6.6093 6.6093 7.4582 7.4582 8.2599 8.2599 8.8154 8.8154 k =-0.1377 0.3490 1.0928 ( 4483 PWs) bands (ev): -21.5761 -21.5761 -21.5641 -21.5641 -8.3127 -8.3127 -8.2882 -8.2882 -6.4213 -6.4213 -6.3758 -6.3758 -6.2317 -6.2317 -6.1351 -6.1351 -0.0646 -0.0646 -0.0566 -0.0566 0.2766 0.2766 0.2943 0.2943 0.3121 0.3121 3.6832 3.6832 6.2190 6.2190 6.5960 6.5960 6.6650 6.6650 7.4457 7.4457 8.2453 8.2453 8.8356 8.8356 k =-0.1443 0.3657 1.0749 ( 4479 PWs) bands (ev): -21.5773 -21.5773 -21.5654 -21.5654 -8.3097 -8.3097 -8.2853 -8.2853 -6.4194 -6.4194 -6.3743 -6.3743 -6.2211 -6.2211 -6.1292 -6.1292 -0.0652 -0.0652 -0.0568 -0.0568 0.2770 0.2770 0.2932 0.2932 0.3114 0.3114 3.6636 3.6636 6.1949 6.1949 6.6393 6.6393 6.7227 6.7227 7.4347 7.4347 8.2324 8.2324 8.8485 8.8485 k =-0.1509 0.3824 1.0570 ( 4485 PWs) bands (ev): -21.5785 -21.5785 -21.5667 -21.5667 -8.3068 -8.3068 -8.2824 -8.2824 -6.4179 -6.4179 -6.3731 -6.3731 -6.2100 -6.2100 -6.1228 -6.1228 -0.0658 -0.0658 -0.0570 -0.0570 0.2773 0.2773 0.2921 0.2921 0.3109 0.3109 3.6440 3.6440 6.1692 6.1692 6.6803 6.6803 6.7821 6.7821 7.4262 7.4262 8.2214 8.2214 8.8550 8.8550 k =-0.1575 0.3991 1.0390 ( 4479 PWs) bands (ev): -21.5798 -21.5798 -21.5681 -21.5681 -8.3040 -8.3040 -8.2796 -8.2796 -6.4167 -6.4167 -6.3722 -6.3722 -6.1985 -6.1985 -6.1159 -6.1159 -0.0664 -0.0664 -0.0573 -0.0573 0.2776 0.2776 0.2910 0.2910 0.3104 0.3104 3.6248 3.6248 6.1421 6.1421 6.7174 6.7174 6.8429 6.8429 7.4216 7.4216 8.2121 8.2121 8.8565 8.8565 k =-0.1641 0.4158 1.0211 ( 4483 PWs) bands (ev): -21.5810 -21.5810 -21.5694 -21.5694 -8.3013 -8.3013 -8.2769 -8.2769 -6.4158 -6.4158 -6.3716 -6.3716 -6.1869 -6.1869 -6.1086 -6.1086 -0.0670 -0.0670 -0.0575 -0.0575 0.2779 0.2779 0.2898 0.2898 0.3099 0.3099 3.6059 3.6059 6.1135 6.1135 6.7489 6.7489 6.9049 6.9049 7.4226 7.4226 8.2044 8.2044 8.8544 8.8544 k =-0.1707 0.4324 1.0031 ( 4481 PWs) bands (ev): -21.5822 -21.5822 -21.5706 -21.5706 -8.2987 -8.2987 -8.2743 -8.2743 -6.4151 -6.4151 -6.3711 -6.3711 -6.1751 -6.1751 -6.1010 -6.1010 -0.0677 -0.0677 -0.0577 -0.0577 0.2782 0.2782 0.2886 0.2886 0.3096 0.3096 3.5876 3.5876 6.0839 6.0839 6.7734 6.7734 6.9676 6.9676 7.4307 7.4307 8.1979 8.1979 8.8496 8.8496 k =-0.1773 0.4491 0.9852 ( 4477 PWs) bands (ev): -21.5833 -21.5833 -21.5719 -21.5719 -8.2962 -8.2962 -8.2718 -8.2718 -6.4148 -6.4148 -6.3709 -6.3709 -6.1634 -6.1634 -6.0932 -6.0932 -0.0683 -0.0683 -0.0579 -0.0579 0.2785 0.2785 0.2874 0.2874 0.3092 0.3092 3.5699 3.5699 6.0535 6.0535 6.7895 6.7895 7.0307 7.0307 7.4471 7.4471 8.1921 8.1921 8.8402 8.8402 k =-0.1838 0.4658 0.9673 ( 4473 PWs) bands (ev): -21.5844 -21.5844 -21.5730 -21.5730 -8.2939 -8.2939 -8.2695 -8.2695 -6.4146 -6.4146 -6.3708 -6.3708 -6.1519 -6.1519 -6.0853 -6.0853 -0.0690 -0.0690 -0.0581 -0.0581 0.2787 0.2787 0.2862 0.2862 0.3090 0.3090 3.5529 3.5529 6.0227 6.0227 6.7971 6.7971 7.0937 7.0937 7.4721 7.4721 8.1868 8.1868 8.8056 8.8056 k =-0.1904 0.4825 0.9493 ( 4479 PWs) bands (ev): -21.5855 -21.5855 -21.5742 -21.5742 -8.2917 -8.2917 -8.2673 -8.2673 -6.4146 -6.4146 -6.3708 -6.3708 -6.1406 -6.1406 -6.0774 -6.0774 -0.0696 -0.0696 -0.0583 -0.0583 0.2789 0.2789 0.2851 0.2851 0.3087 0.3087 3.5368 3.5368 5.9919 5.9919 6.7967 6.7967 7.1562 7.1562 7.5051 7.5051 8.1815 8.1815 8.7473 8.7473 k =-0.1970 0.4992 0.9314 ( 4476 PWs) bands (ev): -21.5865 -21.5865 -21.5753 -21.5753 -8.2896 -8.2896 -8.2653 -8.2653 -6.4148 -6.4148 -6.3710 -6.3710 -6.1298 -6.1298 -6.0696 -6.0696 -0.0702 -0.0702 -0.0585 -0.0585 0.2790 0.2790 0.2841 0.2841 0.3085 0.3085 3.5217 3.5217 5.9615 5.9615 6.7895 6.7895 7.2176 7.2176 7.5448 7.5448 8.1761 8.1761 8.6904 8.6904 k =-0.2036 0.5159 0.9134 ( 4478 PWs) bands (ev): -21.5875 -21.5875 -21.5763 -21.5763 -8.2878 -8.2878 -8.2634 -8.2634 -6.4151 -6.4151 -6.3712 -6.3712 -6.1195 -6.1195 -6.0621 -6.0621 -0.0708 -0.0708 -0.0587 -0.0587 0.2790 0.2790 0.2832 0.2832 0.3083 0.3083 3.5075 3.5075 5.9320 5.9320 6.7772 6.7772 7.2774 7.2774 7.5894 7.5894 8.1706 8.1706 8.6386 8.6386 k =-0.2102 0.5326 0.8955 ( 4482 PWs) bands (ev): -21.5883 -21.5883 -21.5772 -21.5772 -8.2861 -8.2861 -8.2617 -8.2617 -6.4154 -6.4154 -6.3715 -6.3715 -6.1098 -6.1098 -6.0549 -6.0549 -0.0714 -0.0714 -0.0589 -0.0589 0.2789 0.2789 0.2825 0.2825 0.3082 0.3082 3.4945 3.4945 5.9037 5.9037 6.7615 6.7615 7.3349 7.3349 7.6370 7.6370 8.1650 8.1650 8.5926 8.5926 k =-0.2168 0.5493 0.8775 ( 4484 PWs) bands (ev): -21.5891 -21.5891 -21.5780 -21.5780 -8.2845 -8.2845 -8.2601 -8.2601 -6.4158 -6.4158 -6.3718 -6.3718 -6.1009 -6.1009 -6.0481 -6.0481 -0.0719 -0.0719 -0.0591 -0.0591 0.2787 0.2787 0.2819 0.2819 0.3081 0.3081 3.4827 3.4827 5.8772 5.8772 6.7439 6.7439 7.3894 7.3894 7.6858 7.6858 8.1595 8.1595 8.5524 8.5524 k =-0.2234 0.5659 0.8596 ( 4486 PWs) bands (ev): -21.5899 -21.5899 -21.5788 -21.5788 -8.2831 -8.2831 -8.2588 -8.2588 -6.4162 -6.4162 -6.3721 -6.3721 -6.0927 -6.0927 -6.0419 -6.0419 -0.0724 -0.0724 -0.0592 -0.0592 0.2783 0.2783 0.2816 0.2816 0.3080 0.3080 3.4721 3.4721 5.8529 5.8529 6.7257 6.7257 7.4402 7.4402 7.7339 7.7339 8.1544 8.1544 8.5178 8.5178 k =-0.2300 0.5826 0.8417 ( 4493 PWs) bands (ev): -21.5905 -21.5905 -21.5795 -21.5795 -8.2820 -8.2820 -8.2576 -8.2576 -6.4166 -6.4166 -6.3724 -6.3724 -6.0855 -6.0855 -6.0363 -6.0363 -0.0728 -0.0728 -0.0594 -0.0594 0.2778 0.2778 0.2814 0.2814 0.3079 0.3079 3.4628 3.4628 5.8310 5.8310 6.7081 6.7081 7.4864 7.4864 7.7796 7.7796 8.1500 8.1500 8.4885 8.4885 k =-0.2365 0.5993 0.8237 ( 4485 PWs) bands (ev): -21.5910 -21.5910 -21.5800 -21.5800 -8.2810 -8.2810 -8.2566 -8.2566 -6.4170 -6.4170 -6.3727 -6.3727 -6.0792 -6.0792 -6.0314 -6.0314 -0.0732 -0.0732 -0.0595 -0.0595 0.2774 0.2774 0.2814 0.2814 0.3078 0.3078 3.4549 3.4549 5.8119 5.8119 6.6918 6.6918 7.5272 7.5272 7.8212 7.8212 8.1465 8.1465 8.4645 8.4645 k =-0.2431 0.6160 0.8058 ( 4483 PWs) bands (ev): -21.5915 -21.5915 -21.5805 -21.5805 -8.2801 -8.2801 -8.2557 -8.2557 -6.4173 -6.4173 -6.3730 -6.3730 -6.0740 -6.0740 -6.0273 -6.0273 -0.0735 -0.0735 -0.0596 -0.0596 0.2770 0.2770 0.2813 0.2813 0.3078 0.3078 3.4483 3.4483 5.7959 5.7959 6.6776 6.6776 7.5618 7.5618 7.8574 7.8574 8.1441 8.1441 8.4455 8.4455 k =-0.2497 0.6327 0.7878 ( 4489 PWs) bands (ev): -21.5918 -21.5918 -21.5809 -21.5809 -8.2795 -8.2795 -8.2551 -8.2551 -6.4176 -6.4176 -6.3732 -6.3732 -6.0699 -6.0699 -6.0241 -6.0241 -0.0737 -0.0737 -0.0597 -0.0597 0.2766 0.2766 0.2813 0.2813 0.3077 0.3077 3.4432 3.4432 5.7833 5.7833 6.6660 6.6660 7.5896 7.5896 7.8867 7.8867 8.1428 8.1428 8.4311 8.4311 k =-0.2563 0.6494 0.7699 ( 4498 PWs) bands (ev): -21.5921 -21.5921 -21.5812 -21.5812 -8.2790 -8.2790 -8.2546 -8.2546 -6.4178 -6.4178 -6.3734 -6.3734 -6.0669 -6.0669 -6.0217 -6.0217 -0.0739 -0.0739 -0.0598 -0.0598 0.2763 0.2763 0.2813 0.2813 0.3077 0.3077 3.4395 3.4395 5.7741 5.7741 6.6575 6.6575 7.6099 7.6099 7.9081 7.9081 8.1422 8.1422 8.4212 8.4212 k =-0.2629 0.6661 0.7520 ( 4504 PWs) bands (ev): -21.5923 -21.5923 -21.5813 -21.5813 -8.2787 -8.2787 -8.2543 -8.2543 -6.4179 -6.4179 -6.3735 -6.3735 -6.0651 -6.0651 -6.0203 -6.0203 -0.0740 -0.0740 -0.0598 -0.0598 0.2762 0.2762 0.2813 0.2813 0.3077 0.3077 3.4373 3.4373 5.7685 5.7685 6.6522 6.6522 7.6222 7.6222 7.9212 7.9212 8.1421 8.1421 8.4154 8.4154 k =-0.2695 0.6828 0.7340 ( 4508 PWs) bands (ev): -21.5923 -21.5923 -21.5814 -21.5814 -8.2787 -8.2787 -8.2543 -8.2543 -6.4179 -6.4179 -6.3735 -6.3735 -6.0645 -6.0645 -6.0198 -6.0198 -0.0741 -0.0741 -0.0598 -0.0598 0.2761 0.2761 0.2813 0.2813 0.3077 0.3077 3.4365 3.4365 5.7666 5.7666 6.6505 6.6505 7.6263 7.6263 7.9256 7.9256 8.1421 8.1421 8.4135 8.4135 k =-0.2695 0.6828 0.7340 ( 4508 PWs) bands (ev): -21.5923 -21.5923 -21.5814 -21.5814 -8.2787 -8.2787 -8.2543 -8.2543 -6.4179 -6.4179 -6.3735 -6.3735 -6.0645 -6.0645 -6.0198 -6.0198 -0.0741 -0.0741 -0.0598 -0.0598 0.2761 0.2761 0.2813 0.2813 0.3077 0.3077 3.4365 3.4365 5.7666 5.7666 6.6505 6.6505 7.6263 7.6263 7.9256 7.9256 8.1421 8.1421 8.4135 8.4135 k =-0.2629 0.6661 0.7161 ( 4502 PWs) bands (ev): -21.5927 -21.5927 -21.5805 -21.5805 -8.2818 -8.2818 -8.2533 -8.2533 -6.4228 -6.4228 -6.3730 -6.3730 -6.0667 -6.0667 -6.0164 -6.0164 -0.0741 -0.0741 -0.0597 -0.0597 0.2761 0.2761 0.2812 0.2812 0.3080 0.3080 3.4527 3.4527 5.7082 5.7082 6.7023 6.7023 7.6404 7.6404 7.9125 7.9125 8.1669 8.1669 8.3947 8.3947 k =-0.2563 0.6495 0.6982 ( 4494 PWs) bands (ev): -21.5932 -21.5932 -21.5796 -21.5796 -8.2846 -8.2846 -8.2519 -8.2519 -6.4270 -6.4270 -6.3715 -6.3715 -6.0691 -6.0691 -6.0130 -6.0130 -0.0741 -0.0741 -0.0596 -0.0596 0.2761 0.2761 0.2812 0.2812 0.3082 0.3082 3.4649 3.4649 5.6557 5.6557 6.7502 6.7502 7.6550 7.6550 7.8941 7.8941 8.1916 8.1916 8.3849 8.3849 k =-0.2498 0.6328 0.6803 ( 4490 PWs) bands (ev): -21.5938 -21.5938 -21.5789 -21.5789 -8.2871 -8.2871 -8.2499 -8.2499 -6.4306 -6.4306 -6.3691 -6.3691 -6.0716 -6.0716 -6.0096 -6.0096 -0.0740 -0.0740 -0.0595 -0.0595 0.2762 0.2762 0.2813 0.2813 0.3082 0.3082 3.4726 3.4726 5.6097 5.6097 6.7937 6.7937 7.6696 7.6696 7.8705 7.8705 8.2157 8.2157 8.3848 8.3848 k =-0.2432 0.6162 0.6624 ( 4490 PWs) bands (ev): -21.5945 -21.5945 -21.5783 -21.5783 -8.2891 -8.2891 -8.2475 -8.2475 -6.4336 -6.4336 -6.3658 -6.3658 -6.0742 -6.0742 -6.0062 -6.0062 -0.0740 -0.0740 -0.0595 -0.0595 0.2762 0.2762 0.2814 0.2814 0.3082 0.3082 3.4754 3.4754 5.5707 5.5707 6.8324 6.8324 7.6836 7.6836 7.8433 7.8433 8.2390 8.2390 8.3937 8.3937 k =-0.2366 0.5995 0.6445 ( 4486 PWs) bands (ev): -21.5954 -21.5954 -21.5778 -21.5778 -8.2908 -8.2908 -8.2445 -8.2445 -6.4360 -6.4360 -6.3616 -6.3616 -6.0769 -6.0769 -6.0030 -6.0030 -0.0739 -0.0739 -0.0595 -0.0595 0.2763 0.2763 0.2815 0.2815 0.3081 0.3081 3.4731 3.4731 5.5391 5.5391 6.8659 6.8659 7.6949 7.6949 7.8159 7.8159 8.2614 8.2614 8.4102 8.4102 k =-0.2300 0.5828 0.6266 ( 4482 PWs) bands (ev): -21.5963 -21.5963 -21.5774 -21.5774 -8.2921 -8.2921 -8.2411 -8.2411 -6.4376 -6.4376 -6.3565 -6.3565 -6.0796 -6.0796 -6.0000 -6.0000 -0.0738 -0.0738 -0.0595 -0.0595 0.2764 0.2764 0.2817 0.2817 0.3078 0.3078 3.4654 3.4654 5.5152 5.5152 6.8934 6.8934 7.6989 7.6989 7.7950 7.7950 8.2828 8.2828 8.4325 8.4325 k =-0.2235 0.5662 0.6087 ( 4478 PWs) bands (ev): -21.5973 -21.5973 -21.5771 -21.5771 -8.2930 -8.2930 -8.2372 -8.2372 -6.4386 -6.4386 -6.3506 -6.3506 -6.0824 -6.0824 -5.9970 -5.9970 -0.0737 -0.0737 -0.0595 -0.0595 0.2765 0.2765 0.2819 0.2819 0.3075 0.3075 3.4522 3.4522 5.4991 5.4991 6.9141 6.9141 7.6893 7.6893 7.7889 7.7889 8.3031 8.3031 8.4587 8.4587 k =-0.2169 0.5495 0.5908 ( 4482 PWs) bands (ev): -21.5985 -21.5985 -21.5770 -21.5770 -8.2936 -8.2936 -8.2329 -8.2329 -6.4390 -6.4390 -6.3439 -6.3439 -6.0851 -6.0851 -5.9942 -5.9942 -0.0736 -0.0736 -0.0596 -0.0596 0.2765 0.2765 0.2821 0.2821 0.3070 0.3070 3.4336 3.4336 5.4908 5.4908 6.9271 6.9271 7.6693 7.6693 7.7964 7.7964 8.3219 8.3219 8.4873 8.4873 k =-0.2103 0.5329 0.5729 ( 4483 PWs) bands (ev): -21.5997 -21.5997 -21.5769 -21.5769 -8.2938 -8.2938 -8.2281 -8.2281 -6.4388 -6.4388 -6.3363 -6.3363 -6.0877 -6.0877 -5.9916 -5.9916 -0.0735 -0.0735 -0.0597 -0.0597 0.2766 0.2766 0.2825 0.2825 0.3065 0.3065 3.4097 3.4097 5.4902 5.4902 6.9311 6.9311 7.6476 7.6476 7.8104 7.8104 8.3392 8.3392 8.5169 8.5169 k =-0.2037 0.5162 0.5550 ( 4487 PWs) bands (ev): -21.6010 -21.6010 -21.5769 -21.5769 -8.2937 -8.2937 -8.2230 -8.2230 -6.4379 -6.4379 -6.3279 -6.3279 -6.0903 -6.0903 -5.9892 -5.9892 -0.0734 -0.0734 -0.0598 -0.0598 0.2767 0.2767 0.2828 0.2828 0.3058 0.3058 3.3810 3.3810 5.4969 5.4969 6.9255 6.9255 7.6297 7.6297 7.8268 7.8268 8.3547 8.3547 8.5464 8.5464 k =-0.1972 0.4996 0.5371 ( 4493 PWs) bands (ev): -21.6024 -21.6024 -21.5771 -21.5771 -8.2933 -8.2933 -8.2174 -8.2174 -6.4365 -6.4365 -6.3188 -6.3188 -6.0927 -6.0927 -5.9869 -5.9869 -0.0732 -0.0732 -0.0599 -0.0599 0.2768 0.2768 0.2832 0.2832 0.3051 0.3051 3.3478 3.3478 5.5106 5.5106 6.9098 6.9098 7.6179 7.6179 7.8439 7.8439 8.3683 8.3683 8.5748 8.5748 k =-0.1906 0.4829 0.5192 ( 4493 PWs) bands (ev): -21.6039 -21.6039 -21.5773 -21.5773 -8.2927 -8.2927 -8.2115 -8.2115 -6.4346 -6.4346 -6.3090 -6.3090 -6.0949 -6.0949 -5.9848 -5.9848 -0.0731 -0.0731 -0.0601 -0.0601 0.2769 0.2769 0.2837 0.2837 0.3043 0.3043 3.3105 3.3105 5.5306 5.5306 6.8843 6.8843 7.6129 7.6129 7.8607 7.8607 8.3798 8.3798 8.6015 8.6015 k =-0.1840 0.4663 0.5013 ( 4481 PWs) bands (ev): -21.6055 -21.6055 -21.5776 -21.5776 -8.2917 -8.2917 -8.2054 -8.2054 -6.4322 -6.4322 -6.2984 -6.2984 -6.0969 -6.0969 -5.9829 -5.9829 -0.0729 -0.0729 -0.0603 -0.0603 0.2770 0.2770 0.2842 0.2842 0.3035 0.3035 3.2698 3.2698 5.5565 5.5565 6.8499 6.8499 7.6142 7.6142 7.8765 7.8765 8.3893 8.3893 8.6259 8.6259 k =-0.1775 0.4496 0.4834 ( 4489 PWs) bands (ev): -21.6071 -21.6071 -21.5780 -21.5780 -8.2906 -8.2906 -8.1989 -8.1989 -6.4293 -6.4293 -6.2872 -6.2872 -6.0985 -6.0985 -5.9812 -5.9812 -0.0727 -0.0727 -0.0605 -0.0605 0.2770 0.2770 0.2847 0.2847 0.3025 0.3025 3.2262 3.2262 5.5877 5.5877 6.8080 6.8080 7.6204 7.6204 7.8910 7.8910 8.3968 8.3968 8.6481 8.6481 k =-0.1709 0.4330 0.4655 ( 4491 PWs) bands (ev): -21.6088 -21.6088 -21.5785 -21.5785 -8.2892 -8.2892 -8.1923 -8.1923 -6.4261 -6.4261 -6.2754 -6.2754 -6.0998 -6.0998 -5.9796 -5.9796 -0.0726 -0.0726 -0.0607 -0.0607 0.2771 0.2771 0.2852 0.2852 0.3015 0.3015 3.1803 3.1803 5.6234 5.6234 6.7600 6.7600 7.6301 7.6301 7.9036 7.9036 8.4023 8.4023 8.6682 8.6682 k =-0.1643 0.4163 0.4476 ( 4483 PWs) bands (ev): -21.6105 -21.6105 -21.5791 -21.5791 -8.2877 -8.2877 -8.1854 -8.1854 -6.4226 -6.4226 -6.2631 -6.2631 -6.1007 -6.1007 -5.9782 -5.9782 -0.0724 -0.0724 -0.0609 -0.0609 0.2772 0.2772 0.2858 0.2858 0.3006 0.3006 3.1324 3.1324 5.6631 5.6631 6.7074 6.7074 7.6417 7.6417 7.9141 7.9141 8.4059 8.4059 8.6866 8.6866 k =-0.1577 0.3997 0.4297 ( 4487 PWs) bands (ev): -21.6122 -21.6122 -21.5797 -21.5797 -8.2860 -8.2860 -8.1785 -8.1785 -6.4189 -6.4189 -6.2503 -6.2503 -6.1011 -6.1011 -5.9770 -5.9770 -0.0722 -0.0722 -0.0612 -0.0612 0.2772 0.2772 0.2864 0.2864 0.2995 0.2995 3.0833 3.0833 5.7063 5.7063 6.6512 6.6512 7.6534 7.6534 7.9222 7.9222 8.4077 8.4077 8.7043 8.7043 k =-0.1512 0.3830 0.4118 ( 4477 PWs) bands (ev): -21.6140 -21.6140 -21.5804 -21.5804 -8.2842 -8.2842 -8.1714 -8.1714 -6.4150 -6.4150 -6.2371 -6.2371 -6.1010 -6.1010 -5.9760 -5.9760 -0.0721 -0.0721 -0.0615 -0.0615 0.2772 0.2772 0.2870 0.2870 0.2986 0.2986 3.0332 3.0332 5.7521 5.7521 6.5925 6.5925 7.6639 7.6639 7.9277 7.9277 8.4080 8.4080 8.7223 8.7223 k =-0.1446 0.3664 0.3939 ( 4485 PWs) bands (ev): -21.6158 -21.6158 -21.5811 -21.5811 -8.2823 -8.2823 -8.1643 -8.1643 -6.4110 -6.4110 -6.2235 -6.2235 -6.1003 -6.1003 -5.9751 -5.9751 -0.0720 -0.0720 -0.0618 -0.0618 0.2772 0.2772 0.2876 0.2876 0.2975 0.2975 2.9826 2.9826 5.8002 5.8002 6.5321 6.5321 7.6718 7.6718 7.9305 7.9305 8.4068 8.4068 8.7420 8.7420 k =-0.1380 0.3497 0.3760 ( 4497 PWs) bands (ev): -21.6176 -21.6176 -21.5819 -21.5819 -8.2804 -8.2804 -8.1572 -8.1572 -6.4070 -6.4070 -6.2097 -6.2097 -6.0990 -6.0990 -5.9744 -5.9744 -0.0719 -0.0719 -0.0621 -0.0621 0.2771 0.2771 0.2882 0.2882 0.2966 0.2966 2.9319 2.9319 5.8499 5.8499 6.4706 6.4706 7.6762 7.6762 7.9305 7.9305 8.4045 8.4045 8.7645 8.7645 k =-0.1314 0.3331 0.3581 ( 4495 PWs) bands (ev): -21.6195 -21.6195 -21.5827 -21.5827 -8.2784 -8.2784 -8.1501 -8.1501 -6.4031 -6.4031 -6.1957 -6.1957 -6.0969 -6.0969 -5.9738 -5.9738 -0.0718 -0.0718 -0.0624 -0.0624 0.2771 0.2771 0.2887 0.2887 0.2957 0.2957 2.8815 2.8815 5.9005 5.9005 6.4087 6.4087 7.6764 7.6764 7.9279 7.9279 8.4012 8.4012 8.7911 8.7911 k =-0.1249 0.3164 0.3402 ( 4493 PWs) bands (ev): -21.6213 -21.6213 -21.5835 -21.5835 -8.2764 -8.2764 -8.1431 -8.1431 -6.3993 -6.3993 -6.1818 -6.1818 -6.0941 -6.0941 -5.9734 -5.9734 -0.0718 -0.0718 -0.0626 -0.0626 0.2770 0.2770 0.2892 0.2892 0.2949 0.2949 2.8316 2.8316 5.9515 5.9515 6.3469 6.3469 7.6718 7.6718 7.9229 7.9229 8.3974 8.3974 8.8226 8.8226 k =-0.1183 0.2998 0.3223 ( 4493 PWs) bands (ev): -21.6230 -21.6230 -21.5843 -21.5843 -8.2744 -8.2744 -8.1363 -8.1363 -6.3957 -6.3957 -6.1679 -6.1679 -6.0904 -6.0904 -5.9731 -5.9731 -0.0717 -0.0717 -0.0629 -0.0629 0.2768 0.2768 0.2895 0.2895 0.2944 0.2944 2.7826 2.7826 6.0022 6.0022 6.2857 6.2857 7.6625 7.6625 7.9160 7.9160 8.3933 8.3933 8.8597 8.8597 k =-0.1117 0.2831 0.3043 ( 4491 PWs) bands (ev): -21.6248 -21.6248 -21.5852 -21.5852 -8.2725 -8.2725 -8.1296 -8.1296 -6.3924 -6.3924 -6.1543 -6.1543 -6.0858 -6.0858 -5.9729 -5.9729 -0.0718 -0.0718 -0.0631 -0.0631 0.2767 0.2767 0.2895 0.2895 0.2941 0.2941 2.7348 2.7348 6.0516 6.0516 6.2259 6.2259 7.6487 7.6487 7.9076 7.9076 8.3893 8.3893 8.9025 8.9025 k =-0.1052 0.2664 0.2864 ( 4481 PWs) bands (ev): -21.6265 -21.6265 -21.5861 -21.5861 -8.2706 -8.2706 -8.1231 -8.1231 -6.3894 -6.3894 -6.1412 -6.1412 -6.0803 -6.0803 -5.9729 -5.9729 -0.0718 -0.0718 -0.0633 -0.0633 0.2765 0.2765 0.2893 0.2893 0.2942 0.2942 2.6882 2.6882 6.0961 6.0961 6.1709 6.1709 7.6310 7.6310 7.8984 7.8984 8.3857 8.3857 8.9508 8.9508 k =-0.0986 0.2498 0.2685 ( 4481 PWs) bands (ev): -21.6282 -21.6282 -21.5869 -21.5869 -8.2687 -8.2687 -8.1168 -8.1168 -6.3867 -6.3867 -6.1287 -6.1287 -6.0739 -6.0739 -5.9730 -5.9730 -0.0719 -0.0719 -0.0636 -0.0636 0.2762 0.2762 0.2889 0.2889 0.2944 0.2944 2.6433 2.6433 6.0955 6.0955 6.1608 6.1608 7.6100 7.6100 7.8889 7.8889 8.3827 8.3827 9.0040 9.0040 k =-0.0920 0.2331 0.2506 ( 4481 PWs) bands (ev): -21.6298 -21.6298 -21.5878 -21.5878 -8.2670 -8.2670 -8.1108 -8.1108 -6.3843 -6.3843 -6.1169 -6.1169 -6.0665 -6.0665 -5.9732 -5.9732 -0.0721 -0.0721 -0.0637 -0.0637 0.2760 0.2760 0.2884 0.2884 0.2949 0.2949 2.6003 2.6003 6.0449 6.0449 6.2001 6.2001 7.5865 7.5865 7.8797 7.8797 8.3808 8.3808 9.0609 9.0609 k =-0.0854 0.2165 0.2327 ( 4483 PWs) bands (ev): -21.6313 -21.6313 -21.5886 -21.5886 -8.2653 -8.2653 -8.1051 -8.1051 -6.3823 -6.3823 -6.1060 -6.1060 -6.0583 -6.0583 -5.9735 -5.9735 -0.0723 -0.0723 -0.0639 -0.0639 0.2756 0.2756 0.2880 0.2880 0.2954 0.2954 2.5592 2.5592 5.9920 5.9920 6.2412 6.2412 7.5615 7.5615 7.8714 7.8714 8.3801 8.3801 9.1185 9.1185 k =-0.0789 0.1998 0.2148 ( 4483 PWs) bands (ev): -21.6327 -21.6327 -21.5894 -21.5894 -8.2637 -8.2637 -8.0998 -8.0998 -6.3805 -6.3805 -6.0961 -6.0961 -6.0493 -6.0493 -5.9739 -5.9739 -0.0725 -0.0725 -0.0640 -0.0640 0.2753 0.2753 0.2875 0.2875 0.2959 0.2959 2.5204 2.5204 5.9408 5.9408 6.2798 6.2798 7.5356 7.5356 7.8643 7.8643 8.3809 8.3809 9.1677 9.1677 k =-0.0723 0.1832 0.1969 ( 4491 PWs) bands (ev): -21.6341 -21.6341 -21.5901 -21.5901 -8.2623 -8.2623 -8.0947 -8.0947 -6.3791 -6.3791 -6.0869 -6.0869 -6.0400 -6.0400 -5.9743 -5.9743 -0.0728 -0.0728 -0.0640 -0.0640 0.2749 0.2749 0.2870 0.2870 0.2964 0.2964 2.4840 2.4840 5.8922 5.8922 6.3152 6.3152 7.5096 7.5096 7.8587 7.8587 8.3836 8.3836 9.1966 9.1966 k =-0.0657 0.1665 0.1790 ( 4491 PWs) bands (ev): -21.6354 -21.6354 -21.5909 -21.5909 -8.2609 -8.2609 -8.0901 -8.0901 -6.3779 -6.3779 -6.0785 -6.0785 -6.0305 -6.0305 -5.9748 -5.9748 -0.0730 -0.0730 -0.0641 -0.0641 0.2745 0.2745 0.2867 0.2867 0.2969 0.2969 2.4501 2.4501 5.8465 5.8465 6.3468 6.3468 7.4841 7.4841 7.8548 7.8548 8.3881 8.3881 9.2125 9.2125 k =-0.0592 0.1499 0.1611 ( 4485 PWs) bands (ev): -21.6366 -21.6366 -21.5915 -21.5915 -8.2597 -8.2597 -8.0858 -8.0858 -6.3770 -6.3770 -6.0708 -6.0708 -6.0213 -6.0213 -5.9754 -5.9754 -0.0733 -0.0733 -0.0641 -0.0641 0.2742 0.2742 0.2863 0.2863 0.2974 0.2974 2.4190 2.4190 5.8042 5.8042 6.3746 6.3746 7.4598 7.4598 7.8526 7.8526 8.3946 8.3946 9.2228 9.2228 k =-0.0526 0.1332 0.1432 ( 4489 PWs) bands (ev): -21.6377 -21.6377 -21.5922 -21.5922 -8.2586 -8.2586 -8.0820 -8.0820 -6.3763 -6.3763 -6.0636 -6.0636 -6.0126 -6.0126 -5.9759 -5.9759 -0.0736 -0.0736 -0.0641 -0.0641 0.2738 0.2738 0.2860 0.2860 0.2979 0.2979 2.3907 2.3907 5.7655 5.7655 6.3986 6.3986 7.4370 7.4370 7.8519 7.8519 8.4030 8.4030 9.2299 9.2299 k =-0.0460 0.1166 0.1253 ( 4497 PWs) bands (ev): -21.6386 -21.6386 -21.5927 -21.5927 -8.2576 -8.2576 -8.0785 -8.0785 -6.3757 -6.3757 -6.0571 -6.0571 -6.0047 -6.0047 -5.9763 -5.9763 -0.0739 -0.0739 -0.0641 -0.0641 0.2734 0.2734 0.2858 0.2858 0.2983 0.2983 2.3654 2.3654 5.7308 5.7308 6.4188 6.4188 7.4161 7.4161 7.8525 7.8525 8.4132 8.4132 9.2343 9.2343 k =-0.0394 0.0999 0.1074 ( 4491 PWs) bands (ev): -21.6395 -21.6395 -21.5932 -21.5932 -8.2567 -8.2567 -8.0755 -8.0755 -6.3753 -6.3753 -6.0512 -6.0512 -5.9979 -5.9979 -5.9765 -5.9765 -0.0741 -0.0741 -0.0641 -0.0641 0.2731 0.2731 0.2856 0.2856 0.2987 0.2987 2.3433 2.3433 5.7001 5.7001 6.4354 6.4354 7.3975 7.3975 7.8540 7.8540 8.4248 8.4248 9.2362 9.2362 k =-0.0329 0.0833 0.0895 ( 4495 PWs) bands (ev): -21.6402 -21.6402 -21.5936 -21.5936 -8.2560 -8.2560 -8.0730 -8.0730 -6.3750 -6.3750 -6.0460 -6.0460 -5.9926 -5.9926 -5.9761 -5.9761 -0.0743 -0.0743 -0.0641 -0.0641 0.2728 0.2728 0.2855 0.2855 0.2990 0.2990 2.3243 2.3243 5.6738 5.6738 6.4488 6.4488 7.3814 7.3814 7.8560 7.8560 8.4371 8.4371 9.2353 9.2353 k =-0.0263 0.0666 0.0716 ( 4491 PWs) bands (ev): -21.6408 -21.6408 -21.5940 -21.5940 -8.2554 -8.2554 -8.0708 -8.0708 -6.3748 -6.3748 -6.0415 -6.0415 -5.9892 -5.9892 -5.9749 -5.9749 -0.0745 -0.0745 -0.0641 -0.0641 0.2726 0.2726 0.2854 0.2854 0.2992 0.2992 2.3087 2.3087 5.6521 5.6521 6.4592 6.4592 7.3680 7.3680 7.8582 7.8582 8.4494 8.4494 9.2314 9.2314 k =-0.0197 0.0500 0.0537 ( 4495 PWs) bands (ev): -21.6413 -21.6413 -21.5943 -21.5943 -8.2549 -8.2549 -8.0692 -8.0692 -6.3747 -6.3747 -6.0379 -6.0379 -5.9876 -5.9876 -5.9729 -5.9729 -0.0747 -0.0747 -0.0641 -0.0641 0.2724 0.2724 0.2853 0.2853 0.2994 0.2994 2.2965 2.2965 5.6350 5.6350 6.4669 6.4669 7.3574 7.3574 7.8603 7.8603 8.4607 8.4607 9.2248 9.2248 k =-0.0131 0.0333 0.0358 ( 4499 PWs) bands (ev): -21.6416 -21.6416 -21.5945 -21.5945 -8.2546 -8.2546 -8.0680 -8.0680 -6.3746 -6.3746 -6.0352 -6.0352 -5.9870 -5.9870 -5.9709 -5.9709 -0.0748 -0.0748 -0.0641 -0.0641 0.2722 0.2722 0.2852 0.2852 0.2996 0.2996 2.2877 2.2877 5.6227 5.6227 6.4721 6.4721 7.3498 7.3498 7.8620 7.8620 8.4698 8.4698 9.2173 9.2173 k =-0.0066 0.0167 0.0179 ( 4483 PWs) bands (ev): -21.6418 -21.6418 -21.5946 -21.5946 -8.2544 -8.2544 -8.0673 -8.0673 -6.3746 -6.3746 -6.0335 -6.0335 -5.9869 -5.9869 -5.9696 -5.9696 -0.0749 -0.0749 -0.0640 -0.0640 0.2721 0.2721 0.2852 0.2852 0.2997 0.2997 2.2824 2.2824 5.6153 5.6153 6.4752 6.4752 7.3452 7.3452 7.8631 7.8631 8.4758 8.4758 9.2113 9.2113 k = 0.0000 0.0000 0.0000 ( 4491 PWs) bands (ev): -21.6419 -21.6419 -21.5946 -21.5946 -8.2543 -8.2543 -8.0671 -8.0671 -6.3746 -6.3746 -6.0329 -6.0329 -5.9869 -5.9869 -5.9691 -5.9691 -0.0749 -0.0749 -0.0641 -0.0641 0.2721 0.2721 0.2852 0.2852 0.2997 0.2997 2.2806 2.2806 5.6128 5.6128 6.4762 6.4762 7.3436 7.3436 7.8634 7.8634 8.4778 8.4778 9.2091 9.2091 k = 0.0000 0.0000 0.0000 ( 4491 PWs) bands (ev): -21.6419 -21.6419 -21.5946 -21.5946 -8.2543 -8.2543 -8.0671 -8.0671 -6.3746 -6.3746 -6.0329 -6.0329 -5.9869 -5.9869 -5.9691 -5.9691 -0.0749 -0.0749 -0.0641 -0.0641 0.2721 0.2721 0.2852 0.2852 0.2997 0.2997 2.2806 2.2806 5.6128 5.6128 6.4762 6.4762 7.3436 7.3436 7.8634 7.8634 8.4778 8.4778 9.2091 9.2091 k = 0.0238 0.0094 0.0000 ( 4491 PWs) bands (ev): -21.6418 -21.6418 -21.5947 -21.5947 -8.2541 -8.2541 -8.0673 -8.0673 -6.3741 -6.3741 -6.0331 -6.0331 -5.9875 -5.9875 -5.9689 -5.9689 -0.0749 -0.0749 -0.0641 -0.0641 0.2721 0.2721 0.2852 0.2852 0.2997 0.2997 2.2820 2.2820 5.6043 5.6043 6.4842 6.4842 7.3419 7.3419 7.8659 7.8659 8.4750 8.4750 9.2032 9.2032 k = 0.0476 0.0188-0.0000 ( 4495 PWs) bands (ev): -21.6416 -21.6416 -21.5948 -21.5948 -8.2533 -8.2533 -8.0679 -8.0679 -6.3727 -6.3727 -6.0336 -6.0336 -5.9893 -5.9893 -5.9684 -5.9684 -0.0749 -0.0749 -0.0641 -0.0641 0.2721 0.2721 0.2851 0.2851 0.2997 0.2997 2.2862 2.2862 5.5799 5.5799 6.5072 6.5072 7.3368 7.3368 7.8732 7.8732 8.4670 8.4670 9.1867 9.1867 k = 0.0714 0.0282-0.0000 ( 4495 PWs) bands (ev): -21.6413 -21.6413 -21.5951 -21.5951 -8.2521 -8.2521 -8.0690 -8.0690 -6.3705 -6.3705 -6.0345 -6.0345 -5.9923 -5.9923 -5.9675 -5.9675 -0.0749 -0.0749 -0.0641 -0.0641 0.2721 0.2721 0.2851 0.2851 0.2997 0.2997 2.2931 2.2931 5.5421 5.5421 6.5421 6.5421 7.3288 7.3288 7.8850 7.8850 8.4548 8.4548 9.1614 9.1614 k = 0.0952 0.0376-0.0000 ( 4478 PWs) bands (ev): -21.6410 -21.6410 -21.5955 -21.5955 -8.2503 -8.2503 -8.0705 -8.0705 -6.3673 -6.3673 -6.0356 -6.0356 -5.9965 -5.9965 -5.9663 -5.9663 -0.0749 -0.0749 -0.0641 -0.0641 0.2721 0.2721 0.2851 0.2851 0.2997 0.2997 2.3026 2.3026 5.4944 5.4944 6.5855 6.5855 7.3183 7.3183 7.9006 7.9006 8.4399 8.4399 9.1300 9.1300 k = 0.1190 0.0470-0.0000 ( 4482 PWs) bands (ev): -21.6404 -21.6404 -21.5961 -21.5961 -8.2481 -8.2481 -8.0725 -8.0725 -6.3633 -6.3633 -6.0370 -6.0370 -6.0018 -6.0018 -5.9649 -5.9649 -0.0749 -0.0749 -0.0641 -0.0641 0.2721 0.2721 0.2851 0.2851 0.2997 0.2997 2.3145 2.3145 5.4397 5.4397 6.6336 6.6336 7.3059 7.3059 7.9194 7.9194 8.4241 8.4241 9.0948 9.0948 k = 0.1429 0.0564-0.0000 ( 4494 PWs) bands (ev): -21.6398 -21.6398 -21.5967 -21.5967 -8.2454 -8.2454 -8.0748 -8.0748 -6.3583 -6.3583 -6.0386 -6.0386 -6.0082 -6.0082 -5.9633 -5.9633 -0.0749 -0.0749 -0.0642 -0.0642 0.2721 0.2721 0.2850 0.2850 0.2997 0.2997 2.3288 2.3288 5.3805 5.3805 6.6835 6.6835 7.2921 7.2921 7.9407 7.9407 8.4095 8.4095 9.0576 9.0576 k = 0.1667 0.0658 0.0000 ( 4486 PWs) bands (ev): -21.6391 -21.6391 -21.5974 -21.5974 -8.2422 -8.2422 -8.0775 -8.0775 -6.3526 -6.3526 -6.0402 -6.0402 -6.0157 -6.0157 -5.9616 -5.9616 -0.0749 -0.0749 -0.0642 -0.0642 0.2721 0.2721 0.2849 0.2849 0.2998 0.2998 2.3451 2.3451 5.3188 5.3188 6.7324 6.7324 7.2776 7.2776 7.9638 7.9638 8.3981 8.3981 9.0198 9.0198 k = 0.1905 0.0752-0.0000 ( 4482 PWs) bands (ev): -21.6383 -21.6383 -21.5982 -21.5982 -8.2387 -8.2387 -8.0806 -8.0806 -6.3460 -6.3460 -6.0420 -6.0420 -6.0241 -6.0241 -5.9598 -5.9598 -0.0749 -0.0749 -0.0642 -0.0642 0.2721 0.2721 0.2849 0.2849 0.2998 0.2998 2.3632 2.3632 5.2561 5.2561 6.7784 6.7784 7.2627 7.2627 7.9882 7.9882 8.3917 8.3917 8.9825 8.9825 k = 0.2143 0.0846 0.0000 ( 4486 PWs) bands (ev): -21.6374 -21.6374 -21.5991 -21.5991 -8.2348 -8.2348 -8.0840 -8.0840 -6.3386 -6.3386 -6.0438 -6.0438 -6.0334 -6.0334 -5.9579 -5.9579 -0.0749 -0.0749 -0.0643 -0.0643 0.2721 0.2721 0.2848 0.2848 0.2998 0.2998 2.3829 2.3829 5.1936 5.1936 6.8197 6.8197 7.2479 7.2479 8.0132 8.0132 8.3916 8.3916 8.9464 8.9464 k = 0.2381 0.0940-0.0000 ( 4482 PWs) bands (ev): -21.6365 -21.6365 -21.6001 -21.6001 -8.2306 -8.2306 -8.0878 -8.0878 -6.3305 -6.3305 -6.0455 -6.0455 -6.0435 -6.0435 -5.9561 -5.9561 -0.0749 -0.0749 -0.0643 -0.0643 0.2721 0.2721 0.2847 0.2847 0.2998 0.2998 2.4036 2.4036 5.1323 5.1323 6.8553 6.8553 7.2334 7.2334 8.0383 8.0383 8.3987 8.3987 8.9120 8.9120 k = 0.2619 0.1034-0.0000 ( 4482 PWs) bands (ev): -21.6354 -21.6354 -21.6012 -21.6012 -8.2260 -8.2260 -8.0918 -8.0918 -6.3216 -6.3216 -6.0544 -6.0544 -6.0472 -6.0472 -5.9543 -5.9543 -0.0749 -0.0749 -0.0644 -0.0644 0.2721 0.2721 0.2847 0.2847 0.2998 0.2998 2.4251 2.4251 5.0730 5.0730 6.8845 6.8845 7.2195 7.2195 8.0630 8.0630 8.4135 8.4135 8.8797 8.8797 k = 0.2857 0.1128-0.0000 ( 4482 PWs) bands (ev): -21.6343 -21.6343 -21.6023 -21.6023 -8.2213 -8.2213 -8.0960 -8.0960 -6.3121 -6.3121 -6.0659 -6.0659 -6.0488 -6.0488 -5.9526 -5.9526 -0.0749 -0.0749 -0.0644 -0.0644 0.2721 0.2721 0.2846 0.2846 0.2998 0.2998 2.4468 2.4468 5.0166 5.0166 6.9072 6.9072 7.2065 7.2065 8.0869 8.0869 8.4355 8.4355 8.8499 8.8499 k = 0.3095 0.1222 0.0000 ( 4474 PWs) bands (ev): -21.6332 -21.6332 -21.6034 -21.6034 -8.2164 -8.2164 -8.1005 -8.1005 -6.3020 -6.3020 -6.0780 -6.0780 -6.0504 -6.0504 -5.9511 -5.9511 -0.0749 -0.0749 -0.0645 -0.0645 0.2721 0.2721 0.2845 0.2845 0.2999 0.2999 2.4684 2.4684 4.9636 4.9636 6.9239 6.9239 7.1944 7.1944 8.1096 8.1096 8.4635 8.4635 8.8228 8.8228 k = 0.3333 0.1316 0.0000 ( 4474 PWs) bands (ev): -21.6321 -21.6321 -21.6046 -21.6046 -8.2113 -8.2113 -8.1051 -8.1051 -6.2914 -6.2914 -6.0904 -6.0904 -6.0517 -6.0517 -5.9496 -5.9496 -0.0749 -0.0749 -0.0645 -0.0645 0.2721 0.2721 0.2844 0.2844 0.2999 0.2999 2.4892 2.4892 4.9149 4.9149 6.9353 6.9353 7.1835 7.1835 8.1306 8.1306 8.4961 8.4961 8.7985 8.7985 k = 0.3571 0.1410 0.0000 ( 4498 PWs) bands (ev): -21.6309 -21.6309 -21.6057 -21.6057 -8.2063 -8.2063 -8.1097 -8.1097 -6.2804 -6.2804 -6.1031 -6.1031 -6.0530 -6.0530 -5.9483 -5.9483 -0.0749 -0.0749 -0.0646 -0.0646 0.2721 0.2721 0.2843 0.2843 0.2999 0.2999 2.5087 2.5087 4.8710 4.8710 6.9423 6.9423 7.1739 7.1739 8.1496 8.1496 8.5311 8.5311 8.7772 8.7772 k = 0.3810 0.1504-0.0000 ( 4506 PWs) bands (ev): -21.6298 -21.6298 -21.6068 -21.6068 -8.2014 -8.2014 -8.1142 -8.1142 -6.2691 -6.2691 -6.1159 -6.1159 -6.0541 -6.0541 -5.9472 -5.9472 -0.0749 -0.0749 -0.0647 -0.0647 0.2721 0.2721 0.2842 0.2842 0.2998 0.2998 2.5265 2.5265 4.8325 4.8325 6.9461 6.9461 7.1656 7.1656 8.1663 8.1663 8.5662 8.5662 8.7591 8.7591 k = 0.4048 0.1597 0.0000 ( 4510 PWs) bands (ev): -21.6288 -21.6288 -21.6079 -21.6079 -8.1968 -8.1968 -8.1185 -8.1185 -6.2577 -6.2577 -6.1285 -6.1285 -6.0549 -6.0549 -5.9463 -5.9463 -0.0749 -0.0749 -0.0647 -0.0647 0.2721 0.2721 0.2842 0.2842 0.2998 0.2998 2.5419 2.5419 4.8001 4.8001 6.9477 6.9477 7.1587 7.1587 8.1804 8.1804 8.5991 8.5991 8.7441 8.7441 k = 0.4286 0.1691 0.0000 ( 4514 PWs) bands (ev): -21.6279 -21.6279 -21.6088 -21.6088 -8.1927 -8.1927 -8.1224 -8.1224 -6.2467 -6.2467 -6.1405 -6.1405 -6.0557 -6.0557 -5.9455 -5.9455 -0.0749 -0.0749 -0.0647 -0.0647 0.2721 0.2721 0.2841 0.2841 0.2998 0.2998 2.5545 2.5545 4.7743 4.7743 6.9480 6.9480 7.1533 7.1533 8.1916 8.1916 8.6276 8.6276 8.7325 8.7325 k = 0.4524 0.1785 0.0000 ( 4506 PWs) bands (ev): -21.6271 -21.6271 -21.6096 -21.6096 -8.1894 -8.1894 -8.1255 -8.1255 -6.2368 -6.2368 -6.1512 -6.1512 -6.0562 -6.0562 -5.9450 -5.9450 -0.0749 -0.0749 -0.0647 -0.0647 0.2721 0.2721 0.2841 0.2841 0.2999 0.2999 2.5638 2.5638 4.7555 4.7555 6.9477 6.9477 7.1494 7.1494 8.1997 8.1997 8.6495 8.6495 8.7241 8.7241 k = 0.4762 0.1879-0.0000 ( 4506 PWs) bands (ev): -21.6266 -21.6266 -21.6100 -21.6100 -8.1872 -8.1872 -8.1276 -8.1276 -6.2293 -6.2293 -6.1592 -6.1592 -6.0565 -6.0565 -5.9447 -5.9447 -0.0749 -0.0749 -0.0648 -0.0648 0.2721 0.2721 0.2841 0.2841 0.2999 0.2999 2.5695 2.5695 4.7441 4.7441 6.9473 6.9473 7.1471 7.1471 8.2047 8.2047 8.6633 8.6633 8.7191 8.7191 k = 0.5000 0.1973 0.0000 ( 4502 PWs) bands (ev): -21.6265 -21.6265 -21.6102 -21.6102 -8.1864 -8.1864 -8.1283 -8.1283 -6.2263 -6.2263 -6.1623 -6.1623 -6.0566 -6.0566 -5.9446 -5.9446 -0.0749 -0.0749 -0.0647 -0.0647 0.2721 0.2721 0.2841 0.2841 0.2999 0.2999 2.5714 2.5714 4.7403 4.7403 6.9471 6.9471 7.1463 7.1463 8.2064 8.2064 8.6680 8.6680 8.7174 8.7174 k = 0.5000 0.1973 0.0000 ( 4502 PWs) bands (ev): -21.6265 -21.6265 -21.6102 -21.6102 -8.1864 -8.1864 -8.1283 -8.1283 -6.2263 -6.2263 -6.1623 -6.1623 -6.0566 -6.0566 -5.9446 -5.9446 -0.0749 -0.0749 -0.0647 -0.0647 0.2721 0.2721 0.2841 0.2841 0.2999 0.2999 2.5714 2.5714 4.7403 4.7403 6.9471 6.9471 7.1463 7.1463 8.2064 8.2064 8.6680 8.6680 8.7174 8.7174 k = 0.4934 0.2140 0.0179 ( 4502 PWs) bands (ev): -21.6264 -21.6264 -21.6102 -21.6102 -8.1866 -8.1866 -8.1285 -8.1285 -6.2264 -6.2264 -6.1626 -6.1626 -6.0569 -6.0569 -5.9450 -5.9450 -0.0749 -0.0749 -0.0648 -0.0648 0.2721 0.2721 0.2841 0.2841 0.2998 0.2998 2.5726 2.5726 4.7428 4.7428 6.9484 6.9484 7.1476 7.1476 8.2081 8.2081 8.6665 8.6665 8.7155 8.7155 k = 0.4868 0.2307 0.0359 ( 4506 PWs) bands (ev): -21.6262 -21.6262 -21.6100 -21.6100 -8.1869 -8.1869 -8.1291 -8.1291 -6.2265 -6.2265 -6.1634 -6.1634 -6.0577 -6.0577 -5.9463 -5.9463 -0.0748 -0.0748 -0.0648 -0.0648 0.2722 0.2722 0.2841 0.2841 0.2997 0.2997 2.5762 2.5762 4.7504 4.7504 6.9523 6.9523 7.1513 7.1513 8.2135 8.2135 8.6618 8.6618 8.7079 8.7079 k = 0.4802 0.2474 0.0538 ( 4510 PWs) bands (ev): -21.6259 -21.6259 -21.6098 -21.6098 -8.1875 -8.1875 -8.1300 -8.1300 -6.2267 -6.2267 -6.1648 -6.1648 -6.0591 -6.0591 -5.9484 -5.9484 -0.0747 -0.0747 -0.0648 -0.0648 0.2723 0.2723 0.2842 0.2842 0.2995 0.2995 2.5821 2.5821 4.7630 4.7630 6.9587 6.9587 7.1576 7.1576 8.2223 8.2223 8.6542 8.6542 8.6913 8.6913 k = 0.4737 0.2641 0.0718 ( 4506 PWs) bands (ev): -21.6254 -21.6254 -21.6095 -21.6095 -8.1883 -8.1883 -8.1314 -8.1314 -6.2271 -6.2271 -6.1667 -6.1667 -6.0610 -6.0610 -5.9512 -5.9512 -0.0746 -0.0746 -0.0648 -0.0648 0.2725 0.2725 0.2843 0.2843 0.2993 0.2993 2.5904 2.5904 4.7806 4.7806 6.9674 6.9674 7.1661 7.1661 8.2345 8.2345 8.6435 8.6435 8.6638 8.6638 k = 0.4671 0.2808 0.0897 ( 4498 PWs) bands (ev): -21.6248 -21.6248 -21.6092 -21.6092 -8.1894 -8.1894 -8.1331 -8.1331 -6.2277 -6.2277 -6.1693 -6.1693 -6.0633 -6.0633 -5.9548 -5.9548 -0.0744 -0.0744 -0.0649 -0.0649 0.2728 0.2728 0.2844 0.2844 0.2990 0.2990 2.6009 2.6009 4.8030 4.8030 6.9782 6.9782 7.1769 7.1769 8.2499 8.2499 8.6254 8.6254 8.6309 8.6309 k = 0.4605 0.2975 0.1076 ( 4496 PWs) bands (ev): -21.6241 -21.6241 -21.6087 -21.6087 -8.1906 -8.1906 -8.1353 -8.1353 -6.2285 -6.2285 -6.1724 -6.1724 -6.0659 -6.0659 -5.9590 -5.9590 -0.0742 -0.0742 -0.0649 -0.0649 0.2730 0.2730 0.2845 0.2845 0.2986 0.2986 2.6137 2.6137 4.8302 4.8302 6.9909 6.9909 7.1896 7.1896 8.2684 8.2684 8.5804 8.5804 8.6140 8.6140 k = 0.4539 0.3142 0.1256 ( 4496 PWs) bands (ev): -21.6233 -21.6233 -21.6082 -21.6082 -8.1921 -8.1921 -8.1378 -8.1378 -6.2296 -6.2296 -6.1762 -6.1762 -6.0687 -6.0687 -5.9637 -5.9637 -0.0739 -0.0739 -0.0649 -0.0649 0.2733 0.2733 0.2847 0.2847 0.2982 0.2982 2.6286 2.6286 4.8619 4.8619 7.0053 7.0053 7.2040 7.2040 8.2895 8.2895 8.5288 8.5288 8.5952 8.5952 k = 0.4473 0.3308 0.1435 ( 4500 PWs) bands (ev): -21.6223 -21.6223 -21.6077 -21.6077 -8.1939 -8.1939 -8.1406 -8.1406 -6.2312 -6.2312 -6.1806 -6.1806 -6.0717 -6.0717 -5.9688 -5.9688 -0.0737 -0.0737 -0.0650 -0.0650 0.2737 0.2737 0.2849 0.2849 0.2977 0.2977 2.6455 2.6455 4.8982 4.8982 7.0209 7.0209 7.2194 7.2194 8.3126 8.3126 8.4731 8.4731 8.5741 8.5741 k = 0.4407 0.3475 0.1615 ( 4502 PWs) bands (ev): -21.6212 -21.6212 -21.6070 -21.6070 -8.1958 -8.1958 -8.1438 -8.1438 -6.2333 -6.2333 -6.1856 -6.1856 -6.0746 -6.0746 -5.9741 -5.9741 -0.0734 -0.0734 -0.0650 -0.0650 0.2740 0.2740 0.2851 0.2851 0.2972 0.2972 2.6645 2.6645 4.9387 4.9387 7.0375 7.0375 7.2353 7.2353 8.3349 8.3349 8.4170 8.4170 8.5511 8.5511 k = 0.4341 0.3642 0.1794 ( 4508 PWs) bands (ev): -21.6201 -21.6201 -21.6063 -21.6063 -8.1979 -8.1979 -8.1474 -8.1474 -6.2361 -6.2361 -6.1912 -6.1912 -6.0775 -6.0775 -5.9796 -5.9796 -0.0732 -0.0732 -0.0650 -0.0650 0.2744 0.2744 0.2854 0.2854 0.2966 0.2966 2.6853 2.6853 4.9833 4.9833 7.0547 7.0547 7.2508 7.2508 8.3320 8.3320 8.3859 8.3859 8.5268 8.5268 k = 0.4275 0.3809 0.1974 ( 4506 PWs) bands (ev): -21.6188 -21.6188 -21.6056 -21.6056 -8.2003 -8.2003 -8.1513 -8.1513 -6.2396 -6.2396 -6.1973 -6.1973 -6.0801 -6.0801 -5.9852 -5.9852 -0.0729 -0.0729 -0.0650 -0.0650 0.2747 0.2747 0.2858 0.2858 0.2960 0.2960 2.7079 2.7079 5.0317 5.0317 7.0720 7.0720 7.2650 7.2650 8.2803 8.2803 8.4032 8.4032 8.5029 8.5029 k = 0.4210 0.3976 0.2153 ( 4518 PWs) bands (ev): -21.6175 -21.6175 -21.6048 -21.6048 -8.2028 -8.2028 -8.1555 -8.1555 -6.2440 -6.2440 -6.2039 -6.2039 -6.0824 -6.0824 -5.9906 -5.9906 -0.0727 -0.0727 -0.0650 -0.0650 0.2750 0.2750 0.2862 0.2862 0.2954 0.2954 2.7322 2.7322 5.0838 5.0838 7.0886 7.0886 7.2769 7.2769 8.2220 8.2220 8.4215 8.4215 8.4859 8.4859 k = 0.4144 0.4143 0.2332 ( 4518 PWs) bands (ev): -21.6160 -21.6160 -21.6040 -21.6040 -8.2054 -8.2054 -8.1600 -8.1600 -6.2493 -6.2493 -6.2109 -6.2109 -6.0843 -6.0843 -5.9958 -5.9958 -0.0725 -0.0725 -0.0649 -0.0649 0.2754 0.2754 0.2866 0.2866 0.2948 0.2948 2.7580 2.7580 5.1393 5.1393 7.1034 7.1034 7.2857 7.2857 8.1658 8.1658 8.4164 8.4164 8.4930 8.4930 k = 0.4078 0.4310 0.2512 ( 4502 PWs) bands (ev): -21.6145 -21.6145 -21.6031 -21.6031 -8.2083 -8.2083 -8.1647 -8.1647 -6.2555 -6.2555 -6.2184 -6.2184 -6.0857 -6.0857 -6.0007 -6.0007 -0.0723 -0.0723 -0.0648 -0.0648 0.2757 0.2757 0.2871 0.2871 0.2943 0.2943 2.7853 2.7853 5.1980 5.1980 7.1144 7.1144 7.2913 7.2913 8.1143 8.1143 8.3923 8.3923 8.5188 8.5188 k = 0.4012 0.4477 0.2691 ( 4492 PWs) bands (ev): -21.6129 -21.6129 -21.6022 -21.6022 -8.2113 -8.2113 -8.1698 -8.1698 -6.2625 -6.2625 -6.2263 -6.2263 -6.0867 -6.0867 -6.0053 -6.0053 -0.0722 -0.0722 -0.0646 -0.0646 0.2759 0.2759 0.2876 0.2876 0.2939 0.2939 2.8140 2.8140 5.2596 5.2596 7.1186 7.1186 7.2952 7.2952 8.0691 8.0691 8.3627 8.3627 8.5491 8.5491 k = 0.3946 0.4644 0.2871 ( 4496 PWs) bands (ev): -21.6113 -21.6113 -21.6014 -21.6014 -8.2143 -8.2143 -8.1750 -8.1750 -6.2703 -6.2703 -6.2347 -6.2347 -6.0870 -6.0870 -6.0095 -6.0095 -0.0722 -0.0722 -0.0645 -0.0645 0.2761 0.2761 0.2879 0.2879 0.2936 0.2936 2.8438 2.8438 5.3237 5.3237 7.1117 7.1117 7.3000 7.3000 8.0313 8.0313 8.3313 8.3313 8.5798 8.5798 k = 0.3880 0.4810 0.3050 ( 4492 PWs) bands (ev): -21.6096 -21.6096 -21.6005 -21.6005 -8.2175 -8.2175 -8.1805 -8.1805 -6.2786 -6.2786 -6.2435 -6.2435 -6.0868 -6.0868 -6.0133 -6.0133 -0.0721 -0.0721 -0.0642 -0.0642 0.2763 0.2763 0.2881 0.2881 0.2936 0.2936 2.8747 2.8747 5.3903 5.3903 7.0904 7.0904 7.3088 7.3088 8.0012 8.0012 8.2993 8.2993 8.6091 8.6091 k = 0.3814 0.4977 0.3229 ( 4498 PWs) bands (ev): -21.6078 -21.6078 -21.5996 -21.5996 -8.2208 -8.2208 -8.1861 -8.1861 -6.2873 -6.2873 -6.2528 -6.2528 -6.0861 -6.0861 -6.0168 -6.0168 -0.0722 -0.0722 -0.0640 -0.0640 0.2764 0.2764 0.2880 0.2880 0.2939 0.2939 2.9066 2.9066 5.4589 5.4589 7.0538 7.0538 7.3225 7.3225 7.9783 7.9783 8.2673 8.2673 8.6361 8.6361 k = 0.3749 0.5144 0.3409 ( 4488 PWs) bands (ev): -21.6061 -21.6061 -21.5987 -21.5987 -8.2241 -8.2241 -8.1919 -8.1919 -6.2963 -6.2963 -6.2625 -6.2625 -6.0849 -6.0849 -6.0199 -6.0199 -0.0722 -0.0722 -0.0637 -0.0637 0.2765 0.2765 0.2878 0.2878 0.2944 0.2944 2.9393 2.9393 5.5293 5.5293 7.0038 7.0038 7.3403 7.3403 7.9614 7.9614 8.2358 8.2358 8.6597 8.6597 k = 0.3683 0.5311 0.3588 ( 4488 PWs) bands (ev): -21.6043 -21.6043 -21.5978 -21.5978 -8.2274 -8.2274 -8.1978 -8.1978 -6.3054 -6.3054 -6.2725 -6.2725 -6.0831 -6.0831 -6.0227 -6.0227 -0.0723 -0.0723 -0.0634 -0.0634 0.2766 0.2766 0.2874 0.2874 0.2952 0.2952 2.9727 2.9727 5.6012 5.6012 6.9432 6.9432 7.3608 7.3608 7.9494 7.9494 8.2050 8.2050 8.6791 8.6791 k = 0.3617 0.5478 0.3768 ( 4488 PWs) bands (ev): -21.6025 -21.6025 -21.5970 -21.5970 -8.2307 -8.2307 -8.2038 -8.2038 -6.3144 -6.3144 -6.2826 -6.2826 -6.0810 -6.0810 -6.0251 -6.0251 -0.0724 -0.0724 -0.0631 -0.0631 0.2767 0.2767 0.2869 0.2869 0.2960 0.2960 3.0067 3.0067 5.6742 5.6742 6.8744 6.8744 7.3829 7.3829 7.9411 7.9411 8.1755 8.1755 8.6937 8.6937 k = 0.3551 0.5645 0.3947 ( 4484 PWs) bands (ev): -21.6007 -21.6007 -21.5962 -21.5962 -8.2340 -8.2340 -8.2098 -8.2098 -6.3234 -6.3234 -6.2929 -6.2929 -6.0786 -6.0786 -6.0274 -6.0274 -0.0725 -0.0725 -0.0628 -0.0628 0.2767 0.2767 0.2863 0.2863 0.2970 0.2970 3.0411 3.0411 5.7482 5.7482 6.7996 6.7996 7.4057 7.4057 7.9357 7.9357 8.1475 8.1475 8.7029 8.7029 k = 0.3485 0.5812 0.4126 ( 4496 PWs) bands (ev): -21.5989 -21.5989 -21.5954 -21.5954 -8.2372 -8.2372 -8.2158 -8.2158 -6.3321 -6.3321 -6.3031 -6.3031 -6.0759 -6.0759 -6.0293 -6.0293 -0.0727 -0.0727 -0.0625 -0.0625 0.2767 0.2767 0.2857 0.2857 0.2980 0.2980 3.0757 3.0757 5.8227 5.8227 6.7205 6.7205 7.4286 7.4286 7.9327 7.9327 8.1215 8.1215 8.7062 8.7062 k = 0.3419 0.5979 0.4306 ( 4502 PWs) bands (ev): -21.5972 -21.5972 -21.5947 -21.5947 -8.2403 -8.2403 -8.2218 -8.2218 -6.3406 -6.3406 -6.3132 -6.3132 -6.0730 -6.0730 -6.0311 -6.0311 -0.0728 -0.0728 -0.0622 -0.0622 0.2766 0.2766 0.2851 0.2851 0.2991 0.2991 3.1105 3.1105 5.8974 5.8974 6.6385 6.6385 7.4509 7.4509 7.9319 7.9319 8.0978 8.0978 8.7035 8.7035 k = 0.3353 0.6146 0.4485 ( 4506 PWs) bands (ev): -21.5954 -21.5954 -21.5941 -21.5941 -8.2434 -8.2434 -8.2277 -8.2277 -6.3488 -6.3488 -6.3230 -6.3230 -6.0700 -6.0700 -6.0326 -6.0326 -0.0730 -0.0730 -0.0619 -0.0619 0.2766 0.2766 0.2846 0.2846 0.3001 0.3001 3.1453 3.1453 5.9719 5.9719 6.5548 6.5548 7.4724 7.4724 7.9330 7.9330 8.0768 8.0768 8.6948 8.6948 k = 0.3287 0.6312 0.4665 ( 4508 PWs) bands (ev): -21.5937 -21.5937 -21.5935 -21.5935 -8.2462 -8.2462 -8.2334 -8.2334 -6.3567 -6.3567 -6.3322 -6.3322 -6.0671 -6.0671 -6.0338 -6.0338 -0.0731 -0.0731 -0.0616 -0.0616 0.2765 0.2765 0.2840 0.2840 0.3011 0.3011 3.1797 3.1797 6.0456 6.0456 6.4705 6.4705 7.4926 7.4926 7.9359 7.9359 8.0592 8.0592 8.6803 8.6803 k = 0.3222 0.6479 0.4844 ( 4504 PWs) bands (ev): -21.5930 -21.5930 -21.5921 -21.5921 -8.2491 -8.2491 -8.2388 -8.2388 -6.3644 -6.3644 -6.3408 -6.3408 -6.0643 -6.0643 -6.0347 -6.0347 -0.0733 -0.0733 -0.0613 -0.0613 0.2765 0.2765 0.2835 0.2835 0.3021 0.3021 3.2138 3.2138 6.1175 6.1175 6.3872 6.3872 7.5114 7.5114 7.9400 7.9400 8.0459 8.0459 8.6602 8.6602 k = 0.3156 0.6646 0.5024 ( 4504 PWs) bands (ev): -21.5926 -21.5926 -21.5905 -21.5905 -8.2519 -8.2519 -8.2437 -8.2437 -6.3719 -6.3719 -6.3486 -6.3486 -6.0620 -6.0620 -6.0350 -6.0350 -0.0734 -0.0734 -0.0611 -0.0611 0.2764 0.2764 0.2831 0.2831 0.3031 0.3031 3.2471 3.2471 6.1830 6.1830 6.3098 6.3098 7.5287 7.5287 7.9443 7.9443 8.0379 8.0379 8.6354 8.6354 k = 0.3090 0.6813 0.5203 ( 4498 PWs) bands (ev): -21.5922 -21.5922 -21.5889 -21.5889 -8.2551 -8.2551 -8.2479 -8.2479 -6.3792 -6.3792 -6.3554 -6.3554 -6.0603 -6.0603 -6.0348 -6.0348 -0.0736 -0.0736 -0.0608 -0.0608 0.2764 0.2764 0.2827 0.2827 0.3040 0.3040 3.2796 3.2796 6.1927 6.1927 6.2879 6.2879 7.5445 7.5445 7.9474 7.9474 8.0367 8.0367 8.6063 8.6063 k = 0.3024 0.6980 0.5382 ( 4506 PWs) bands (ev): -21.5920 -21.5920 -21.5875 -21.5875 -8.2589 -8.2589 -8.2508 -8.2508 -6.3864 -6.3864 -6.3612 -6.3612 -6.0593 -6.0593 -6.0337 -6.0337 -0.0737 -0.0737 -0.0606 -0.0606 0.2763 0.2763 0.2823 0.2823 0.3048 0.3048 3.3108 3.3108 6.1237 6.1237 6.3448 6.3448 7.5592 7.5592 7.9482 7.9482 8.0429 8.0429 8.5741 8.5741 k = 0.2958 0.7147 0.5562 ( 4496 PWs) bands (ev): -21.5919 -21.5919 -21.5861 -21.5861 -8.2630 -8.2630 -8.2528 -8.2528 -6.3934 -6.3934 -6.3658 -6.3658 -6.0592 -6.0592 -6.0319 -6.0319 -0.0738 -0.0738 -0.0604 -0.0604 0.2763 0.2763 0.2821 0.2821 0.3055 0.3055 3.3405 3.3405 6.0469 6.0469 6.4098 6.4098 7.5730 7.5730 7.9470 7.9470 8.0557 8.0557 8.5398 8.5398 k = 0.2892 0.7314 0.5741 ( 4496 PWs) bands (ev): -21.5918 -21.5918 -21.5848 -21.5848 -8.2672 -8.2672 -8.2540 -8.2540 -6.4002 -6.4002 -6.3693 -6.3693 -6.0598 -6.0598 -6.0294 -6.0294 -0.0739 -0.0739 -0.0602 -0.0602 0.2762 0.2762 0.2818 0.2818 0.3062 0.3062 3.3683 3.3683 5.9714 5.9714 6.4739 6.4739 7.5863 7.5863 7.9443 7.9443 8.0735 8.0735 8.5048 8.5048 k = 0.2826 0.7481 0.5921 ( 4500 PWs) bands (ev): -21.5919 -21.5919 -21.5835 -21.5835 -8.2713 -8.2713 -8.2546 -8.2546 -6.4065 -6.4065 -6.3717 -6.3717 -6.0610 -6.0610 -6.0264 -6.0264 -0.0740 -0.0740 -0.0601 -0.0601 0.2762 0.2762 0.2816 0.2816 0.3068 0.3068 3.3939 3.3939 5.8990 5.8990 6.5358 6.5358 7.5994 7.5994 7.9403 7.9403 8.0945 8.0945 8.4707 8.4707 k = 0.2761 0.7647 0.6100 ( 4504 PWs) bands (ev): -21.5920 -21.5920 -21.5824 -21.5824 -8.2751 -8.2751 -8.2547 -8.2547 -6.4125 -6.4125 -6.3731 -6.3731 -6.0626 -6.0626 -6.0232 -6.0232 -0.0740 -0.0740 -0.0599 -0.0599 0.2761 0.2761 0.2814 0.2814 0.3073 0.3073 3.4168 3.4168 5.8305 5.8305 6.5948 6.5948 7.6127 7.6127 7.9344 7.9344 8.1177 8.1177 8.4395 8.4395 k = 0.2695 0.7814 0.6279 ( 4508 PWs) bands (ev): -21.5923 -21.5923 -21.5814 -21.5814 -8.2787 -8.2787 -8.2543 -8.2543 -6.4179 -6.4179 -6.3735 -6.3735 -6.0645 -6.0645 -6.0198 -6.0198 -0.0741 -0.0741 -0.0598 -0.0598 0.2761 0.2761 0.2813 0.2813 0.3077 0.3077 3.4365 3.4365 5.7666 5.7666 6.6505 6.6505 7.6263 7.6263 7.9256 7.9256 8.1421 8.1421 8.4135 8.4135 k = 0.2695 0.7814 0.6279 ( 4508 PWs) bands (ev): -21.5923 -21.5923 -21.5814 -21.5814 -8.2787 -8.2787 -8.2543 -8.2543 -6.4179 -6.4179 -6.3735 -6.3735 -6.0645 -6.0645 -6.0198 -6.0198 -0.0741 -0.0741 -0.0598 -0.0598 0.2761 0.2761 0.2813 0.2813 0.3077 0.3077 3.4365 3.4365 5.7666 5.7666 6.6505 6.6505 7.6263 7.6263 7.9256 7.9256 8.1421 8.1421 8.4135 8.4135 k = 0.2450 0.7770 0.6328 ( 4501 PWs) bands (ev): -21.5924 -21.5924 -21.5811 -21.5811 -8.2796 -8.2796 -8.2540 -8.2540 -6.4194 -6.4194 -6.3734 -6.3734 -6.0651 -6.0651 -6.0189 -6.0189 -0.0741 -0.0741 -0.0598 -0.0598 0.2761 0.2761 0.2813 0.2813 0.3078 0.3078 3.4414 3.4414 5.7488 5.7488 6.6662 6.6662 7.6311 7.6311 7.9201 7.9201 8.1520 8.1520 8.4062 8.4062 k = 0.2205 0.7725 0.6376 ( 4495 PWs) bands (ev): -21.5926 -21.5926 -21.5808 -21.5808 -8.2807 -8.2807 -8.2535 -8.2535 -6.4209 -6.4209 -6.3732 -6.3732 -6.0657 -6.0657 -6.0179 -6.0179 -0.0741 -0.0741 -0.0597 -0.0597 0.2761 0.2761 0.2813 0.2813 0.3078 0.3078 3.4463 3.4463 5.7291 5.7291 6.6838 6.6838 7.6378 7.6378 7.9108 7.9108 8.1669 8.1669 8.3968 8.3968 k = 0.1960 0.7680 0.6424 ( 4498 PWs) bands (ev): -21.5928 -21.5928 -21.5805 -21.5805 -8.2818 -8.2818 -8.2530 -8.2530 -6.4224 -6.4224 -6.3729 -6.3729 -6.0662 -6.0662 -6.0169 -6.0169 -0.0741 -0.0741 -0.0597 -0.0597 0.2761 0.2761 0.2813 0.2813 0.3079 0.3079 3.4510 3.4510 5.7086 5.7086 6.7021 6.7021 7.6464 7.6464 7.8994 7.8994 8.1842 8.1842 8.3859 8.3859 k = 0.1715 0.7635 0.6472 ( 4499 PWs) bands (ev): -21.5930 -21.5930 -21.5801 -21.5801 -8.2828 -8.2828 -8.2525 -8.2525 -6.4239 -6.4239 -6.3725 -6.3725 -6.0666 -6.0666 -6.0160 -6.0160 -0.0741 -0.0741 -0.0597 -0.0597 0.2761 0.2761 0.2813 0.2813 0.3080 0.3080 3.4555 3.4555 5.6883 5.6883 6.7201 6.7201 7.6566 7.6566 7.8876 7.8876 8.2014 8.2014 8.3745 8.3745 k = 0.1470 0.7590 0.6521 ( 4500 PWs) bands (ev): -21.5932 -21.5932 -21.5799 -21.5799 -8.2838 -8.2838 -8.2519 -8.2519 -6.4252 -6.4252 -6.3722 -6.3722 -6.0669 -6.0669 -6.0152 -6.0152 -0.0741 -0.0741 -0.0597 -0.0597 0.2761 0.2761 0.2813 0.2813 0.3080 0.3080 3.4597 3.4597 5.6691 5.6691 6.7370 6.7370 7.6677 7.6677 7.8765 7.8765 8.2161 8.2161 8.3642 8.3642 k = 0.1225 0.7545 0.6569 ( 4488 PWs) bands (ev): -21.5933 -21.5933 -21.5796 -21.5796 -8.2847 -8.2847 -8.2514 -8.2514 -6.4264 -6.4264 -6.3719 -6.3719 -6.0672 -6.0672 -6.0144 -6.0144 -0.0740 -0.0740 -0.0596 -0.0596 0.2761 0.2761 0.2813 0.2813 0.3081 0.3081 3.4635 3.4635 5.6516 5.6516 6.7522 6.7522 7.6790 7.6790 7.8673 7.8673 8.2260 8.2260 8.3567 8.3567 k = 0.0980 0.7500 0.6617 ( 4492 PWs) bands (ev): -21.5935 -21.5935 -21.5794 -21.5794 -8.2854 -8.2854 -8.2510 -8.2510 -6.4274 -6.4274 -6.3716 -6.3716 -6.0674 -6.0674 -6.0138 -6.0138 -0.0740 -0.0740 -0.0596 -0.0596 0.2761 0.2761 0.2813 0.2813 0.3081 0.3081 3.4668 3.4668 5.6365 5.6365 6.7651 6.7651 7.6895 7.6895 7.8603 7.8603 8.2300 8.2300 8.3535 8.3535 k = 0.0735 0.7456 0.6665 ( 4496 PWs) bands (ev): -21.5936 -21.5936 -21.5792 -21.5792 -8.2860 -8.2860 -8.2507 -8.2507 -6.4282 -6.4282 -6.3714 -6.3714 -6.0676 -6.0676 -6.0133 -6.0133 -0.0740 -0.0740 -0.0596 -0.0596 0.2761 0.2761 0.2813 0.2813 0.3082 0.3082 3.4694 3.4694 5.6243 5.6243 6.7755 6.7755 7.6984 7.6984 7.8557 7.8557 8.2286 8.2286 8.3542 8.3542 k = 0.0490 0.7411 0.6713 ( 4498 PWs) bands (ev): -21.5937 -21.5937 -21.5790 -21.5790 -8.2864 -8.2864 -8.2504 -8.2504 -6.4288 -6.4288 -6.3713 -6.3713 -6.0677 -6.0677 -6.0130 -6.0130 -0.0740 -0.0740 -0.0596 -0.0596 0.2761 0.2761 0.2813 0.2813 0.3082 0.3082 3.4714 3.4714 5.6153 5.6153 6.7831 6.7831 7.7050 7.7050 7.8533 7.8533 8.2246 8.2246 8.3569 8.3569 k = 0.0245 0.7366 0.6762 ( 4501 PWs) bands (ev): -21.5938 -21.5938 -21.5790 -21.5790 -8.2867 -8.2867 -8.2503 -8.2503 -6.4292 -6.4292 -6.3712 -6.3712 -6.0677 -6.0677 -6.0128 -6.0128 -0.0741 -0.0741 -0.0596 -0.0596 0.2761 0.2761 0.2813 0.2813 0.3082 0.3082 3.4726 3.4726 5.6098 5.6098 6.7877 6.7877 7.7090 7.7090 7.8524 7.8524 8.2209 8.2209 8.3594 8.3594 k = 0.0000 0.7321 0.6810 ( 4500 PWs) bands (ev): -21.5938 -21.5938 -21.5789 -21.5789 -8.2868 -8.2868 -8.2502 -8.2502 -6.4293 -6.4293 -6.3712 -6.3712 -6.0678 -6.0678 -6.0127 -6.0127 -0.0740 -0.0740 -0.0596 -0.0596 0.2761 0.2761 0.2813 0.2813 0.3082 0.3082 3.4730 3.4730 5.6079 5.6079 6.7892 6.7892 7.7103 7.7103 7.8522 7.8522 8.2194 8.2194 8.3603 8.3603 k = 0.0000 0.7321 0.6810 ( 4500 PWs) bands (ev): -21.5938 -21.5938 -21.5789 -21.5789 -8.2868 -8.2868 -8.2502 -8.2502 -6.4293 -6.4293 -6.3712 -6.3712 -6.0678 -6.0678 -6.0127 -6.0127 -0.0740 -0.0740 -0.0596 -0.0596 0.2761 0.2761 0.2813 0.2813 0.3082 0.3082 3.4730 3.4730 5.6079 5.6079 6.7892 6.7892 7.7103 7.7103 7.8522 7.8522 8.2194 8.2194 8.3603 8.3603 k = 0.0066 0.7154 0.6989 ( 4496 PWs) bands (ev): -21.5937 -21.5937 -21.5789 -21.5789 -8.2869 -8.2869 -8.2503 -8.2503 -6.4292 -6.4292 -6.3712 -6.3712 -6.0684 -6.0684 -6.0132 -6.0132 -0.0740 -0.0740 -0.0595 -0.0595 0.2762 0.2762 0.2813 0.2813 0.3082 0.3082 3.4736 3.4736 5.6102 5.6102 6.7903 6.7903 7.7071 7.7071 7.8490 7.8490 8.2171 8.2171 8.3614 8.3614 k = 0.0132 0.6988 0.7168 ( 4496 PWs) bands (ev): -21.5936 -21.5936 -21.5787 -21.5787 -8.2871 -8.2871 -8.2506 -8.2506 -6.4290 -6.4290 -6.3712 -6.3712 -6.0701 -6.0701 -6.0146 -6.0146 -0.0739 -0.0739 -0.0595 -0.0595 0.2764 0.2764 0.2813 0.2813 0.3082 0.3082 3.4755 3.4755 5.6169 5.6169 6.7934 6.7934 7.6976 7.6976 7.8394 7.8394 8.2105 8.2105 8.3647 8.3647 k = 0.0197 0.6821 0.7347 ( 4492 PWs) bands (ev): -21.5933 -21.5933 -21.5785 -21.5785 -8.2876 -8.2876 -8.2511 -8.2511 -6.4287 -6.4287 -6.3712 -6.3712 -6.0731 -6.0731 -6.0169 -6.0169 -0.0737 -0.0737 -0.0595 -0.0595 0.2766 0.2766 0.2813 0.2813 0.3083 0.3083 3.4786 3.4786 5.6281 5.6281 6.7984 6.7984 7.6814 7.6814 7.8238 7.8238 8.2003 8.2003 8.3708 8.3708 k = 0.0263 0.6654 0.7527 ( 4492 PWs) bands (ev): -21.5929 -21.5929 -21.5781 -21.5781 -8.2882 -8.2882 -8.2517 -8.2517 -6.4282 -6.4282 -6.3712 -6.3712 -6.0772 -6.0772 -6.0201 -6.0201 -0.0735 -0.0735 -0.0594 -0.0594 0.2769 0.2769 0.2813 0.2813 0.3083 0.3083 3.4829 3.4829 5.6436 5.6436 6.8047 6.8047 7.6585 7.6585 7.8030 7.8030 8.1875 8.1875 8.3803 8.3803 k = 0.0329 0.6488 0.7706 ( 4494 PWs) bands (ev): -21.5925 -21.5925 -21.5776 -21.5776 -8.2889 -8.2889 -8.2526 -8.2526 -6.4276 -6.4276 -6.3712 -6.3712 -6.0824 -6.0824 -6.0241 -6.0241 -0.0732 -0.0732 -0.0593 -0.0593 0.2773 0.2773 0.2813 0.2813 0.3083 0.3083 3.4885 3.4885 5.6633 5.6633 6.8118 6.8118 7.6286 7.6286 7.7778 7.7778 8.1734 8.1734 8.3939 8.3939 k = 0.0395 0.6321 0.7885 ( 4494 PWs) bands (ev): -21.5919 -21.5919 -21.5771 -21.5771 -8.2899 -8.2899 -8.2537 -8.2537 -6.4270 -6.4270 -6.3713 -6.3713 -6.0886 -6.0886 -6.0289 -6.0289 -0.0728 -0.0728 -0.0592 -0.0592 0.2778 0.2778 0.2814 0.2814 0.3084 0.3084 3.4953 3.4953 5.6869 5.6869 6.8190 6.8190 7.5918 7.5918 7.7491 7.7491 8.1594 8.1594 8.4121 8.4121 k = 0.0461 0.6154 0.8064 ( 4488 PWs) bands (ev): -21.5913 -21.5913 -21.5764 -21.5764 -8.2910 -8.2910 -8.2549 -8.2549 -6.4262 -6.4262 -6.3714 -6.3714 -6.0959 -6.0959 -6.0344 -6.0344 -0.0724 -0.0724 -0.0591 -0.0591 0.2782 0.2782 0.2816 0.2816 0.3085 0.3085 3.5032 3.5032 5.7141 5.7141 6.8253 6.8253 7.5486 7.5486 7.7179 7.7179 8.1468 8.1468 8.4350 8.4350 k = 0.0526 0.5987 0.8243 ( 4488 PWs) bands (ev): -21.5905 -21.5905 -21.5757 -21.5757 -8.2923 -8.2923 -8.2563 -8.2563 -6.4254 -6.4254 -6.3716 -6.3716 -6.1040 -6.1040 -6.0405 -6.0405 -0.0720 -0.0720 -0.0589 -0.0589 0.2785 0.2785 0.2820 0.2820 0.3086 0.3086 3.5122 3.5122 5.7448 5.7448 6.8299 6.8299 7.4996 7.4996 7.6848 7.6848 8.1370 8.1370 8.4630 8.4630 k = 0.0592 0.5821 0.8423 ( 4490 PWs) bands (ev): -21.5897 -21.5897 -21.5749 -21.5749 -8.2937 -8.2937 -8.2579 -8.2579 -6.4245 -6.4245 -6.3719 -6.3719 -6.1130 -6.1130 -6.0472 -6.0472 -0.0715 -0.0715 -0.0588 -0.0588 0.2787 0.2787 0.2825 0.2825 0.3087 0.3087 3.5224 3.5224 5.7784 5.7784 6.8319 6.8319 7.4459 7.4459 7.6504 7.6504 8.1312 8.1312 8.4957 8.4957 k = 0.0658 0.5654 0.8602 ( 4484 PWs) bands (ev): -21.5888 -21.5888 -21.5740 -21.5740 -8.2953 -8.2953 -8.2597 -8.2597 -6.4236 -6.4236 -6.3722 -6.3722 -6.1227 -6.1227 -6.0543 -6.0543 -0.0709 -0.0709 -0.0586 -0.0586 0.2788 0.2788 0.2832 0.2832 0.3088 0.3088 3.5336 3.5336 5.8146 5.8146 6.8304 6.8304 7.3884 7.3884 7.6153 7.6153 8.1300 8.1300 8.5332 8.5332 k = 0.0724 0.5487 0.8781 ( 4482 PWs) bands (ev): -21.5878 -21.5878 -21.5730 -21.5730 -8.2970 -8.2970 -8.2617 -8.2617 -6.4227 -6.4227 -6.3727 -6.3727 -6.1330 -6.1330 -6.0617 -6.0617 -0.0703 -0.0703 -0.0584 -0.0584 0.2787 0.2787 0.2841 0.2841 0.3090 0.3090 3.5458 3.5458 5.8529 5.8529 6.8249 6.8249 7.3280 7.3280 7.5799 7.5799 8.1340 8.1340 8.5752 8.5752 k = 0.0789 0.5321 0.8960 ( 4482 PWs) bands (ev): -21.5867 -21.5867 -21.5720 -21.5720 -8.2989 -8.2989 -8.2638 -8.2638 -6.4219 -6.4219 -6.3733 -6.3733 -6.1439 -6.1439 -6.0693 -6.0693 -0.0697 -0.0697 -0.0582 -0.0582 0.2786 0.2786 0.2851 0.2851 0.3092 0.3092 3.5589 3.5589 5.8928 5.8928 6.8149 6.8149 7.2658 7.2658 7.5449 7.5449 8.1430 8.1430 8.6211 8.6211 k = 0.0855 0.5154 0.9139 ( 4480 PWs) bands (ev): -21.5856 -21.5856 -21.5709 -21.5709 -8.3010 -8.3010 -8.2661 -8.2661 -6.4211 -6.4211 -6.3740 -6.3740 -6.1551 -6.1551 -6.0771 -6.0771 -0.0691 -0.0691 -0.0580 -0.0580 0.2784 0.2784 0.2862 0.2862 0.3094 0.3094 3.5729 3.5729 5.9334 5.9334 6.8003 6.8003 7.2025 7.2025 7.5109 7.5109 8.1563 8.1563 8.6707 8.6707 k = 0.0921 0.4987 0.9319 ( 4482 PWs) bands (ev): -21.5845 -21.5845 -21.5698 -21.5698 -8.3032 -8.3032 -8.2685 -8.2685 -6.4206 -6.4206 -6.3749 -6.3749 -6.1667 -6.1667 -6.0849 -6.0849 -0.0684 -0.0684 -0.0578 -0.0578 0.2782 0.2782 0.2874 0.2874 0.3097 0.3097 3.5877 3.5877 5.9743 5.9743 6.7815 6.7815 7.1389 7.1389 7.4789 7.4789 8.1730 8.1730 8.7234 8.7234 k = 0.0987 0.4821 0.9498 ( 4486 PWs) bands (ev): -21.5833 -21.5833 -21.5686 -21.5686 -8.3055 -8.3055 -8.2711 -8.2711 -6.4202 -6.4202 -6.3759 -6.3759 -6.1785 -6.1785 -6.0925 -6.0925 -0.0678 -0.0678 -0.0576 -0.0576 0.2779 0.2779 0.2886 0.2886 0.3100 0.3100 3.6032 3.6032 6.0144 6.0144 6.7588 6.7588 7.0755 7.0755 7.4495 7.4495 8.1916 8.1916 8.7784 8.7784 k = 0.1053 0.4654 0.9677 ( 4474 PWs) bands (ev): -21.5821 -21.5821 -21.5674 -21.5674 -8.3079 -8.3079 -8.2738 -8.2738 -6.4201 -6.4201 -6.3770 -6.3770 -6.1904 -6.1904 -6.1000 -6.1000 -0.0671 -0.0671 -0.0574 -0.0574 0.2776 0.2776 0.2898 0.2898 0.3104 0.3104 3.6194 3.6194 6.0530 6.0530 6.7329 6.7329 7.0128 7.0128 7.4239 7.4239 8.2105 8.2105 8.8349 8.8349 k = 0.1118 0.4487 0.9856 ( 4474 PWs) bands (ev): -21.5808 -21.5808 -21.5661 -21.5661 -8.3104 -8.3104 -8.2767 -8.2767 -6.4203 -6.4203 -6.3783 -6.3783 -6.2023 -6.2023 -6.1072 -6.1072 -0.0665 -0.0665 -0.0572 -0.0572 0.2773 0.2773 0.2910 0.2910 0.3109 0.3109 3.6361 3.6361 6.0890 6.0890 6.7044 6.7044 6.9514 6.9514 7.4029 7.4029 8.2282 8.2282 8.8919 8.8919 k = 0.1184 0.4321 1.0036 ( 4482 PWs) bands (ev): -21.5795 -21.5795 -21.5649 -21.5649 -8.3130 -8.3130 -8.2796 -8.2796 -6.4208 -6.4208 -6.3797 -6.3797 -6.2139 -6.2139 -6.1140 -6.1140 -0.0659 -0.0659 -0.0570 -0.0570 0.2770 0.2770 0.2921 0.2921 0.3113 0.3113 3.6532 3.6532 6.1215 6.1215 6.6741 6.6741 6.8917 6.8917 7.3876 7.3876 8.2434 8.2434 8.9479 8.9479 k = 0.1250 0.4154 1.0215 ( 4474 PWs) bands (ev): -21.5782 -21.5782 -21.5636 -21.5636 -8.3157 -8.3157 -8.2826 -8.2826 -6.4219 -6.4219 -6.3811 -6.3811 -6.2253 -6.2253 -6.1204 -6.1204 -0.0653 -0.0653 -0.0568 -0.0568 0.2766 0.2766 0.2933 0.2933 0.3119 0.3119 3.6707 3.6707 6.1494 6.1494 6.6427 6.6427 6.8340 6.8340 7.3790 7.3790 8.2554 8.2554 9.0013 9.0013 k = 0.1316 0.3987 1.0394 ( 4474 PWs) bands (ev): -21.5769 -21.5769 -21.5623 -21.5623 -8.3184 -8.3184 -8.2857 -8.2857 -6.4234 -6.4234 -6.3827 -6.3827 -6.2363 -6.2363 -6.1264 -6.1264 -0.0647 -0.0647 -0.0565 -0.0565 0.2763 0.2763 0.2943 0.2943 0.3126 0.3126 3.6884 3.6884 6.1719 6.1719 6.6108 6.6108 6.7788 6.7788 7.3779 7.3779 8.2635 8.2635 9.0499 9.0499 k = 0.1382 0.3820 1.0573 ( 4472 PWs) bands (ev): -21.5757 -21.5757 -21.5610 -21.5610 -8.3212 -8.3212 -8.2888 -8.2888 -6.4253 -6.4253 -6.3844 -6.3844 -6.2467 -6.2467 -6.1318 -6.1318 -0.0642 -0.0642 -0.0563 -0.0563 0.2759 0.2759 0.2953 0.2953 0.3133 0.3133 3.7062 3.7062 6.1885 6.1885 6.5791 6.5791 6.7261 6.7261 7.3850 7.3850 8.2678 8.2678 9.0903 9.0903 k = 0.1447 0.3654 1.0752 ( 4472 PWs) bands (ev): -21.5744 -21.5744 -21.5598 -21.5598 -8.3240 -8.3240 -8.2919 -8.2919 -6.4277 -6.4277 -6.3862 -6.3862 -6.2564 -6.2564 -6.1367 -6.1367 -0.0637 -0.0637 -0.0560 -0.0560 0.2756 0.2756 0.2961 0.2961 0.3141 0.3141 3.7239 3.7239 6.1987 6.1987 6.5479 6.5479 6.6764 6.6764 7.4005 7.4005 8.2685 8.2685 9.0974 9.0974 k = 0.1513 0.3487 1.0932 ( 4474 PWs) bands (ev): -21.5732 -21.5732 -21.5586 -21.5586 -8.3268 -8.3268 -8.2951 -8.2951 -6.4305 -6.4305 -6.3883 -6.3883 -6.2654 -6.2654 -6.1411 -6.1411 -0.0632 -0.0632 -0.0558 -0.0558 0.2752 0.2752 0.2969 0.2969 0.3149 0.3149 3.7415 3.7415 6.2027 6.2027 6.5179 6.5179 6.6297 6.6297 7.4244 7.4244 8.2659 8.2659 9.0204 9.0204 k = 0.1579 0.3320 1.1111 ( 4476 PWs) bands (ev): -21.5720 -21.5720 -21.5574 -21.5574 -8.3295 -8.3295 -8.2982 -8.2982 -6.4337 -6.4337 -6.3906 -6.3906 -6.2735 -6.2735 -6.1450 -6.1450 -0.0628 -0.0628 -0.0555 -0.0555 0.2749 0.2749 0.2976 0.2976 0.3158 0.3158 3.7588 3.7588 6.2009 6.2009 6.4892 6.4892 6.5863 6.5863 7.4563 7.4563 8.2606 8.2606 8.9318 8.9318 k = 0.1645 0.3154 1.1290 ( 4476 PWs) bands (ev): -21.5708 -21.5708 -21.5562 -21.5562 -8.3322 -8.3322 -8.3012 -8.3012 -6.4370 -6.4370 -6.3932 -6.3932 -6.2807 -6.2807 -6.1483 -6.1483 -0.0624 -0.0624 -0.0552 -0.0552 0.2745 0.2745 0.2982 0.2982 0.3167 0.3167 3.7756 3.7756 6.1941 6.1941 6.4622 6.4622 6.5461 6.5461 7.4954 7.4954 8.2532 8.2532 8.8453 8.8453 k = 0.1711 0.2987 1.1469 ( 4472 PWs) bands (ev): -21.5697 -21.5697 -21.5551 -21.5551 -8.3349 -8.3349 -8.3041 -8.3041 -6.4406 -6.4406 -6.3961 -6.3961 -6.2869 -6.2869 -6.1513 -6.1513 -0.0621 -0.0621 -0.0550 -0.0550 0.2742 0.2742 0.2987 0.2987 0.3177 0.3177 3.7919 3.7919 6.1833 6.1833 6.4372 6.4372 6.5091 6.5091 7.5410 7.5410 8.2442 8.2442 8.7626 8.7626 k = 0.1776 0.2820 1.1648 ( 4482 PWs) bands (ev): -21.5686 -21.5686 -21.5541 -21.5541 -8.3374 -8.3374 -8.3070 -8.3070 -6.4442 -6.4442 -6.3993 -6.3993 -6.2922 -6.2922 -6.1538 -6.1538 -0.0618 -0.0618 -0.0547 -0.0547 0.2739 0.2739 0.2992 0.2992 0.3186 0.3186 3.8075 3.8075 6.1696 6.1696 6.4142 6.4142 6.4754 6.4754 7.5920 7.5920 8.2341 8.2341 8.6843 8.6843 k = 0.1842 0.2654 1.1828 ( 4476 PWs) bands (ev): -21.5676 -21.5676 -21.5531 -21.5531 -8.3398 -8.3398 -8.3097 -8.3097 -6.4478 -6.4478 -6.4027 -6.4027 -6.2965 -6.2965 -6.1559 -6.1559 -0.0616 -0.0616 -0.0544 -0.0544 0.2736 0.2736 0.2995 0.2995 0.3196 0.3196 3.8222 3.8222 6.1538 6.1538 6.3933 6.3933 6.4448 6.4448 7.6474 7.6474 8.2235 8.2235 8.6111 8.6111 k = 0.1908 0.2487 1.2007 ( 4468 PWs) bands (ev): -21.5667 -21.5667 -21.5522 -21.5522 -8.3421 -8.3421 -8.3122 -8.3122 -6.4513 -6.4513 -6.4062 -6.4062 -6.3001 -6.3001 -6.1577 -6.1577 -0.0613 -0.0613 -0.0541 -0.0541 0.2734 0.2734 0.2999 0.2999 0.3205 0.3205 3.8359 3.8359 6.1372 6.1372 6.3747 6.3747 6.4172 6.4172 7.7062 7.7062 8.2127 8.2127 8.5434 8.5434 k = 0.1974 0.2320 1.2186 ( 4462 PWs) bands (ev): -21.5659 -21.5659 -21.5514 -21.5514 -8.3442 -8.3442 -8.3146 -8.3146 -6.4546 -6.4546 -6.4098 -6.4098 -6.3029 -6.3029 -6.1591 -6.1591 -0.0611 -0.0611 -0.0539 -0.0539 0.2731 0.2731 0.3001 0.3001 0.3213 0.3213 3.8485 3.8485 6.1204 6.1204 6.3582 6.3582 6.3927 6.3927 7.7673 7.7673 8.2022 8.2022 8.4817 8.4817 k = 0.2039 0.2154 1.2365 ( 4466 PWs) bands (ev): -21.5651 -21.5651 -21.5506 -21.5506 -8.3461 -8.3461 -8.3167 -8.3167 -6.4577 -6.4577 -6.4132 -6.4132 -6.3050 -6.3050 -6.1603 -6.1603 -0.0610 -0.0610 -0.0537 -0.0537 0.2729 0.2729 0.3003 0.3003 0.3221 0.3221 3.8600 3.8600 6.1042 6.1042 6.3439 6.3439 6.3711 6.3711 7.8294 7.8294 8.1924 8.1924 8.4264 8.4264 k = 0.2105 0.1987 1.2544 ( 4462 PWs) bands (ev): -21.5645 -21.5645 -21.5500 -21.5500 -8.3478 -8.3478 -8.3186 -8.3186 -6.4604 -6.4604 -6.4164 -6.4164 -6.3067 -6.3067 -6.1613 -6.1613 -0.0609 -0.0609 -0.0535 -0.0535 0.2727 0.2727 0.3005 0.3005 0.3228 0.3228 3.8701 3.8701 6.0892 6.0892 6.3316 6.3316 6.3525 6.3525 7.8913 7.8913 8.1837 8.1837 8.3778 8.3778 k = 0.2171 0.1820 1.2724 ( 4458 PWs) bands (ev): -21.5639 -21.5639 -21.5494 -21.5494 -8.3492 -8.3492 -8.3202 -8.3202 -6.4629 -6.4629 -6.4193 -6.4193 -6.3080 -6.3080 -6.1620 -6.1620 -0.0608 -0.0608 -0.0533 -0.0533 0.2726 0.2726 0.3007 0.3007 0.3234 0.3234 3.8788 3.8788 6.0758 6.0758 6.3213 6.3213 6.3370 6.3370 7.9511 7.9511 8.1769 8.1769 8.3364 8.3364 k = 0.2237 0.1653 1.2903 ( 4456 PWs) bands (ev): -21.5634 -21.5634 -21.5489 -21.5489 -8.3505 -8.3505 -8.3216 -8.3216 -6.4649 -6.4649 -6.4218 -6.4218 -6.3089 -6.3089 -6.1626 -6.1626 -0.0607 -0.0607 -0.0531 -0.0531 0.2724 0.2724 0.3008 0.3008 0.3240 0.3240 3.8861 3.8861 6.0644 6.0644 6.3127 6.3127 6.3245 6.3245 8.0059 8.0059 8.1729 8.1729 8.3025 8.3025 k = 0.2303 0.1487 1.3082 ( 4454 PWs) bands (ev): -21.5631 -21.5631 -21.5486 -21.5486 -8.3514 -8.3514 -8.3227 -8.3227 -6.4665 -6.4665 -6.4239 -6.4239 -6.3095 -6.3095 -6.1630 -6.1630 -0.0606 -0.0606 -0.0530 -0.0530 0.2723 0.2723 0.3009 0.3009 0.3244 0.3244 3.8918 3.8918 6.0553 6.0553 6.3056 6.3056 6.3153 6.3153 8.0513 8.0513 8.1737 8.1737 8.2763 8.2763 k = 0.2368 0.1320 1.3261 ( 4452 PWs) bands (ev): -21.5628 -21.5628 -21.5483 -21.5483 -8.3521 -8.3521 -8.3235 -8.3235 -6.4677 -6.4677 -6.4253 -6.4253 -6.3100 -6.3100 -6.1633 -6.1633 -0.0606 -0.0606 -0.0529 -0.0529 0.2722 0.2722 0.3009 0.3009 0.3247 0.3247 3.8959 3.8959 6.0486 6.0486 6.3002 6.3002 6.3092 6.3092 8.0819 8.0819 8.1814 8.1814 8.2579 8.2579 k = 0.2434 0.1153 1.3440 ( 4454 PWs) bands (ev): -21.5626 -21.5626 -21.5482 -21.5482 -8.3525 -8.3525 -8.3239 -8.3239 -6.4684 -6.4684 -6.4262 -6.4262 -6.3102 -6.3102 -6.1635 -6.1635 -0.0606 -0.0606 -0.0529 -0.0529 0.2722 0.2722 0.3010 0.3010 0.3248 0.3248 3.8983 3.8983 6.0446 6.0446 6.2967 6.2967 6.3058 6.3058 8.0966 8.0966 8.1926 8.1926 8.2471 8.2471 k = 0.2500 0.0987 1.3620 ( 4456 PWs) bands (ev): -21.5626 -21.5626 -21.5481 -21.5481 -8.3527 -8.3527 -8.3241 -8.3241 -6.4686 -6.4686 -6.4265 -6.4265 -6.3103 -6.3103 -6.1636 -6.1636 -0.0606 -0.0606 -0.0528 -0.0528 0.2722 0.2722 0.3010 0.3010 0.3249 0.3249 3.8992 3.8992 6.0432 6.0432 6.2955 6.2955 6.3047 6.3047 8.1005 8.1005 8.1979 8.1979 8.2437 8.2437 k = 0.2500 0.0987 1.3620 ( 4456 PWs) bands (ev): -21.5626 -21.5626 -21.5481 -21.5481 -8.3527 -8.3527 -8.3241 -8.3241 -6.4686 -6.4686 -6.4265 -6.4265 -6.3103 -6.3103 -6.1636 -6.1636 -0.0606 -0.0606 -0.0528 -0.0528 0.2722 0.2722 0.3010 0.3010 0.3249 0.3249 3.8992 3.8992 6.0432 6.0432 6.2955 6.2955 6.3047 6.3047 8.1005 8.1005 8.1979 8.1979 8.2437 8.2437 k = 0.2708 0.1069 1.3531 ( 4456 PWs) bands (ev): -21.5626 -21.5626 -21.5481 -21.5481 -8.3527 -8.3527 -8.3241 -8.3241 -6.4685 -6.4685 -6.4266 -6.4266 -6.3102 -6.3102 -6.1636 -6.1636 -0.0606 -0.0606 -0.0528 -0.0528 0.2722 0.2722 0.3010 0.3010 0.3249 0.3249 3.8990 3.8990 6.0442 6.0442 6.2718 6.2718 6.3301 6.3301 8.0671 8.0671 8.2111 8.2111 8.2478 8.2478 k = 0.2917 0.1151 1.3443 ( 4460 PWs) bands (ev): -21.5626 -21.5626 -21.5481 -21.5481 -8.3526 -8.3526 -8.3240 -8.3240 -6.4682 -6.4682 -6.4269 -6.4269 -6.3101 -6.3101 -6.1636 -6.1636 -0.0606 -0.0606 -0.0529 -0.0529 0.2722 0.2722 0.3009 0.3009 0.3249 0.3249 3.8986 3.8986 6.0470 6.0470 6.2465 6.2465 6.3603 6.3603 8.0065 8.0065 8.1807 8.1807 8.2989 8.2989 k = 0.3125 0.1233 1.3354 ( 4461 PWs) bands (ev): -21.5626 -21.5626 -21.5482 -21.5482 -8.3525 -8.3525 -8.3240 -8.3240 -6.4676 -6.4676 -6.4273 -6.4273 -6.3097 -6.3097 -6.1636 -6.1636 -0.0606 -0.0606 -0.0529 -0.0529 0.2722 0.2722 0.3009 0.3009 0.3248 0.3248 3.8981 3.8981 6.0515 6.0515 6.2234 6.2234 6.3909 6.3909 7.9409 7.9409 8.1339 8.1339 8.3602 8.3602 k = 0.3333 0.1316 1.3266 ( 4462 PWs) bands (ev): -21.5627 -21.5627 -21.5482 -21.5482 -8.3523 -8.3523 -8.3239 -8.3239 -6.4668 -6.4668 -6.4279 -6.4279 -6.3092 -6.3092 -6.1637 -6.1637 -0.0606 -0.0606 -0.0529 -0.0529 0.2722 0.2722 0.3009 0.3009 0.3248 0.3248 3.8973 3.8973 6.0576 6.0576 6.2028 6.2028 6.4211 6.4211 7.8755 7.8755 8.0850 8.0850 8.4214 8.4214 k = 0.3542 0.1398 1.3178 ( 4466 PWs) bands (ev): -21.5627 -21.5627 -21.5483 -21.5483 -8.3521 -8.3521 -8.3237 -8.3237 -6.4659 -6.4659 -6.4286 -6.4286 -6.3086 -6.3086 -6.1639 -6.1639 -0.0606 -0.0606 -0.0529 -0.0529 0.2722 0.2722 0.3009 0.3009 0.3247 0.3247 3.8964 3.8964 6.0649 6.0649 6.1847 6.1847 6.4496 6.4496 7.8131 7.8131 8.0391 8.0391 8.4800 8.4800 k = 0.3750 0.1480 1.3089 ( 4466 PWs) bands (ev): -21.5628 -21.5628 -21.5484 -21.5484 -8.3519 -8.3519 -8.3236 -8.3236 -6.4648 -6.4648 -6.4293 -6.4293 -6.3079 -6.3079 -6.1640 -6.1640 -0.0606 -0.0606 -0.0529 -0.0529 0.2722 0.2722 0.3009 0.3009 0.3246 0.3246 3.8954 3.8954 6.0732 6.0732 6.1694 6.1694 6.4753 6.4753 7.7560 7.7560 7.9984 7.9984 8.5344 8.5344 k = 0.3958 0.1562 1.3001 ( 4467 PWs) bands (ev): -21.5628 -21.5628 -21.5485 -21.5485 -8.3516 -8.3516 -8.3234 -8.3234 -6.4637 -6.4637 -6.4299 -6.4299 -6.3072 -6.3072 -6.1642 -6.1642 -0.0606 -0.0606 -0.0529 -0.0529 0.2722 0.2722 0.3009 0.3009 0.3246 0.3246 3.8944 3.8944 6.0820 6.0820 6.1570 6.1570 6.4968 6.4968 7.7062 7.7062 7.9646 7.9646 8.5831 8.5831 k = 0.4167 0.1644 1.2912 ( 4464 PWs) bands (ev): -21.5629 -21.5629 -21.5486 -21.5486 -8.3513 -8.3513 -8.3232 -8.3232 -6.4626 -6.4626 -6.4303 -6.4303 -6.3064 -6.3064 -6.1644 -6.1644 -0.0606 -0.0606 -0.0530 -0.0530 0.2723 0.2723 0.3008 0.3008 0.3245 0.3245 3.8933 3.8933 6.0910 6.0910 6.1474 6.1474 6.5131 6.5131 7.6651 7.6651 7.9388 7.9388 8.6247 8.6247 k = 0.4375 0.1727 1.2824 ( 4456 PWs) bands (ev): -21.5630 -21.5630 -21.5488 -21.5488 -8.3509 -8.3509 -8.3230 -8.3230 -6.4616 -6.4616 -6.4306 -6.4306 -6.3057 -6.3057 -6.1646 -6.1646 -0.0606 -0.0606 -0.0530 -0.0530 0.2723 0.2723 0.3008 0.3008 0.3243 0.3243 3.8922 3.8922 6.0998 6.0998 6.1409 6.1409 6.5231 6.5231 7.6334 7.6334 7.9221 7.9221 8.6579 8.6579 k = 0.4583 0.1809 1.2736 ( 4454 PWs) bands (ev): -21.5631 -21.5631 -21.5489 -21.5489 -8.3504 -8.3504 -8.3227 -8.3227 -6.4607 -6.4607 -6.4304 -6.4304 -6.3049 -6.3049 -6.1649 -6.1649 -0.0606 -0.0606 -0.0530 -0.0530 0.2724 0.2724 0.3008 0.3008 0.3242 0.3242 3.8911 3.8911 6.1078 6.1078 6.1374 6.1374 6.5267 6.5267 7.6111 7.6111 7.9158 7.9158 8.6815 8.6815 k = 0.4792 0.1891 1.2647 ( 4454 PWs) bands (ev): -21.5632 -21.5632 -21.5491 -21.5491 -8.3499 -8.3499 -8.3225 -8.3225 -6.4599 -6.4599 -6.4299 -6.4299 -6.3043 -6.3043 -6.1651 -6.1651 -0.0607 -0.0607 -0.0530 -0.0530 0.2725 0.2725 0.3008 0.3008 0.3241 0.3241 3.8898 3.8898 6.1147 6.1147 6.1369 6.1369 6.5240 6.5240 7.5975 7.5975 7.9208 7.9208 8.6947 8.6947 k = 0.5000 0.1973 1.2559 ( 4452 PWs) bands (ev): -21.5633 -21.5633 -21.5493 -21.5493 -8.3494 -8.3494 -8.3221 -8.3221 -6.4594 -6.4594 -6.4290 -6.4290 -6.3037 -6.3037 -6.1653 -6.1653 -0.0607 -0.0607 -0.0531 -0.0531 0.2725 0.2725 0.3007 0.3007 0.3239 0.3239 3.8884 3.8884 6.1201 6.1201 6.1395 6.1395 6.5161 6.5161 7.5912 7.5912 7.9378 7.9378 8.6970 8.6970 k = 0.5000 0.1973 1.2559 ( 4452 PWs) bands (ev): -21.5633 -21.5633 -21.5493 -21.5493 -8.3494 -8.3494 -8.3221 -8.3221 -6.4594 -6.4594 -6.4290 -6.4290 -6.3037 -6.3037 -6.1653 -6.1653 -0.0607 -0.0607 -0.0531 -0.0531 0.2725 0.2725 0.3007 0.3007 0.3239 0.3239 3.8884 3.8884 6.1201 6.1201 6.1395 6.1395 6.5161 6.5161 7.5912 7.5912 7.9378 7.9378 8.6970 8.6970 k = 0.5000 0.1973 1.2308 ( 4458 PWs) bands (ev): -21.5636 -21.5636 -21.5499 -21.5499 -8.3477 -8.3477 -8.3211 -8.3211 -6.4580 -6.4580 -6.4254 -6.4254 -6.3020 -6.3020 -6.1657 -6.1657 -0.0607 -0.0607 -0.0532 -0.0532 0.2727 0.2727 0.3006 0.3006 0.3234 0.3234 3.8836 3.8836 6.1347 6.1347 6.1523 6.1523 6.4864 6.4864 7.5819 7.5819 8.0079 8.0079 8.6869 8.6869 k = 0.5000 0.1973 1.2057 ( 4462 PWs) bands (ev): -21.5641 -21.5641 -21.5506 -21.5506 -8.3457 -8.3457 -8.3198 -8.3198 -6.4562 -6.4562 -6.4212 -6.4212 -6.3000 -6.3000 -6.1663 -6.1663 -0.0608 -0.0608 -0.0534 -0.0534 0.2729 0.2729 0.3005 0.3005 0.3227 0.3227 3.8774 3.8774 6.1518 6.1518 6.1678 6.1678 6.4565 6.4565 7.5712 7.5712 8.0864 8.0864 8.6748 8.6748 k = 0.5000 0.1973 1.1805 ( 4464 PWs) bands (ev): -21.5646 -21.5646 -21.5515 -21.5515 -8.3433 -8.3433 -8.3183 -8.3183 -6.4540 -6.4540 -6.4164 -6.4164 -6.2977 -6.2977 -6.1669 -6.1669 -0.0609 -0.0609 -0.0536 -0.0536 0.2732 0.2732 0.3004 0.3004 0.3220 0.3220 3.8695 3.8695 6.1714 6.1714 6.1859 6.1859 6.4281 6.4281 7.5594 7.5594 8.1710 8.1710 8.6609 8.6609 k = 0.5000 0.1973 1.1554 ( 4460 PWs) bands (ev): -21.5652 -21.5652 -21.5525 -21.5525 -8.3405 -8.3405 -8.3166 -8.3166 -6.4513 -6.4513 -6.4110 -6.4110 -6.2951 -6.2951 -6.1676 -6.1676 -0.0609 -0.0609 -0.0538 -0.0538 0.2735 0.2735 0.3002 0.3002 0.3211 0.3211 3.8597 3.8597 6.1931 6.1931 6.2067 6.2067 6.4028 6.4028 7.5467 7.5467 8.2593 8.2593 8.6453 8.6453 k = 0.5000 0.1973 1.1303 ( 4464 PWs) bands (ev): -21.5658 -21.5658 -21.5536 -21.5536 -8.3375 -8.3375 -8.3147 -8.3147 -6.4483 -6.4483 -6.4050 -6.4050 -6.2921 -6.2921 -6.1683 -6.1683 -0.0610 -0.0610 -0.0540 -0.0540 0.2738 0.2738 0.3000 0.3000 0.3202 0.3202 3.8478 3.8478 6.2165 6.2165 6.2302 6.2302 6.3817 6.3817 7.5338 7.5338 8.3487 8.3487 8.6289 8.6289 k = 0.5000 0.1973 1.1052 ( 4460 PWs) bands (ev): -21.5666 -21.5666 -21.5548 -21.5548 -8.3341 -8.3341 -8.3126 -8.3126 -6.4448 -6.4448 -6.3984 -6.3984 -6.2889 -6.2889 -6.1691 -6.1691 -0.0612 -0.0612 -0.0543 -0.0543 0.2741 0.2741 0.2998 0.2998 0.3192 0.3192 3.8337 3.8337 6.2412 6.2412 6.2561 6.2561 6.3658 6.3658 7.5209 7.5209 8.4348 8.4348 8.6142 8.6142 k = 0.5000 0.1973 1.0801 ( 4458 PWs) bands (ev): -21.5673 -21.5673 -21.5561 -21.5561 -8.3304 -8.3304 -8.3103 -8.3103 -6.4408 -6.4408 -6.3914 -6.3914 -6.2854 -6.2854 -6.1698 -6.1698 -0.0613 -0.0613 -0.0546 -0.0546 0.2745 0.2745 0.2996 0.2996 0.3181 0.3181 3.8171 3.8171 6.2665 6.2665 6.2847 6.2847 6.3558 6.3558 7.5086 7.5086 8.5036 8.5036 8.6134 8.6134 k = 0.5000 0.1973 1.0549 ( 4458 PWs) bands (ev): -21.5682 -21.5682 -21.5575 -21.5575 -8.3264 -8.3264 -8.3078 -8.3078 -6.4365 -6.4365 -6.3839 -6.3839 -6.2817 -6.2817 -6.1705 -6.1705 -0.0615 -0.0615 -0.0549 -0.0549 0.2749 0.2749 0.2993 0.2993 0.3169 0.3169 3.7979 3.7979 6.2918 6.2918 6.3158 6.3158 6.3523 6.3523 7.4976 7.4976 8.5220 8.5220 8.6573 8.6573 k = 0.5000 0.1973 1.0298 ( 4466 PWs) bands (ev): -21.5691 -21.5691 -21.5591 -21.5591 -8.3222 -8.3222 -8.3051 -8.3051 -6.4316 -6.4316 -6.3759 -6.3759 -6.2777 -6.2777 -6.1711 -6.1711 -0.0617 -0.0617 -0.0552 -0.0552 0.2754 0.2754 0.2990 0.2990 0.3156 0.3156 3.7762 3.7762 6.3162 6.3162 6.3493 6.3493 6.3556 6.3556 7.4885 7.4885 8.5062 8.5062 8.7278 8.7278 k = 0.5000 0.1973 1.0047 ( 4470 PWs) bands (ev): -21.5701 -21.5701 -21.5607 -21.5607 -8.3177 -8.3177 -8.3023 -8.3023 -6.4264 -6.4264 -6.3676 -6.3676 -6.2736 -6.2736 -6.1716 -6.1716 -0.0619 -0.0619 -0.0555 -0.0555 0.2758 0.2758 0.2987 0.2987 0.3143 0.3143 3.7518 3.7518 6.3385 6.3385 6.3658 6.3658 6.3856 6.3856 7.4820 7.4820 8.4806 8.4806 8.7979 8.7979 k = 0.5000 0.1973 0.9796 ( 4474 PWs) bands (ev): -21.5711 -21.5711 -21.5624 -21.5624 -8.3129 -8.3129 -8.2993 -8.2993 -6.4207 -6.4207 -6.3588 -6.3588 -6.2693 -6.2693 -6.1719 -6.1719 -0.0621 -0.0621 -0.0559 -0.0559 0.2763 0.2763 0.2984 0.2984 0.3129 0.3129 3.7249 3.7249 6.3577 6.3577 6.3834 6.3834 6.4242 6.4242 7.4790 7.4790 8.4510 8.4510 8.8595 8.8595 k = 0.5000 0.1973 0.9545 ( 4470 PWs) bands (ev): -21.5722 -21.5722 -21.5642 -21.5642 -8.3079 -8.3079 -8.2961 -8.2961 -6.4146 -6.4146 -6.3497 -6.3497 -6.2648 -6.2648 -6.1721 -6.1721 -0.0624 -0.0624 -0.0562 -0.0562 0.2768 0.2768 0.2980 0.2980 0.3115 0.3115 3.6955 3.6955 6.3724 6.3724 6.4082 6.4082 6.4653 6.4653 7.4803 7.4803 8.4186 8.4186 8.9091 8.9091 k = 0.5000 0.1973 0.9294 ( 4464 PWs) bands (ev): -21.5733 -21.5733 -21.5661 -21.5661 -8.3027 -8.3027 -8.2928 -8.2928 -6.4082 -6.4082 -6.3403 -6.3403 -6.2603 -6.2603 -6.1720 -6.1720 -0.0626 -0.0626 -0.0566 -0.0566 0.2773 0.2773 0.2977 0.2977 0.3100 0.3100 3.6639 3.6639 6.3819 6.3819 6.4397 6.4397 6.5088 6.5088 7.4867 7.4867 8.3841 8.3841 8.9440 8.9440 k = 0.5000 0.1973 0.9042 ( 4456 PWs) bands (ev): -21.5745 -21.5745 -21.5680 -21.5680 -8.2973 -8.2973 -8.2893 -8.2893 -6.4013 -6.4013 -6.3306 -6.3306 -6.2557 -6.2557 -6.1716 -6.1716 -0.0629 -0.0629 -0.0570 -0.0570 0.2779 0.2779 0.2973 0.2973 0.3085 0.3085 3.6302 3.6302 6.3851 6.3851 6.4776 6.4776 6.5546 6.5546 7.4988 7.4988 8.3477 8.3477 8.9628 8.9628 k = 0.5000 0.1973 0.8791 ( 4452 PWs) bands (ev): -21.5757 -21.5757 -21.5700 -21.5700 -8.2918 -8.2918 -8.2856 -8.2856 -6.3941 -6.3941 -6.3208 -6.3208 -6.2511 -6.2511 -6.1707 -6.1707 -0.0632 -0.0632 -0.0573 -0.0573 0.2784 0.2784 0.2969 0.2969 0.3069 0.3069 3.5947 3.5947 6.3812 6.3812 6.5217 6.5217 6.6027 6.6027 7.5172 7.5172 8.3099 8.3099 8.9649 8.9649 k = 0.5000 0.1973 0.8540 ( 4472 PWs) bands (ev): -21.5769 -21.5769 -21.5721 -21.5721 -8.2862 -8.2862 -8.2816 -8.2816 -6.3865 -6.3865 -6.3109 -6.3109 -6.2464 -6.2464 -6.1694 -6.1694 -0.0636 -0.0636 -0.0578 -0.0578 0.2790 0.2790 0.2965 0.2965 0.3053 0.3053 3.5575 3.5575 6.3694 6.3694 6.5713 6.5713 6.6531 6.6531 7.5418 7.5418 8.2707 8.2707 8.9510 8.9510 k = 0.5000 0.1973 0.8289 ( 4476 PWs) bands (ev): -21.5782 -21.5782 -21.5742 -21.5742 -8.2809 -8.2809 -8.2772 -8.2772 -6.3787 -6.3787 -6.3011 -6.3011 -6.2417 -6.2417 -6.1676 -6.1676 -0.0640 -0.0640 -0.0582 -0.0582 0.2795 0.2795 0.2960 0.2960 0.3037 0.3037 3.5189 3.5189 6.3497 6.3497 6.6261 6.6261 6.7056 6.7056 7.5725 7.5725 8.2304 8.2304 8.9230 8.9230 k = 0.5000 0.1973 0.8038 ( 4480 PWs) bands (ev): -21.5795 -21.5795 -21.5763 -21.5763 -8.2762 -8.2762 -8.2720 -8.2720 -6.3705 -6.3705 -6.2914 -6.2914 -6.2370 -6.2370 -6.1651 -6.1651 -0.0643 -0.0643 -0.0586 -0.0586 0.2801 0.2801 0.2956 0.2956 0.3021 0.3021 3.4792 3.4792 6.3221 6.3221 6.6853 6.6853 6.7603 6.7603 7.6088 7.6088 8.1893 8.1893 8.8837 8.8837 k = 0.5000 0.1973 0.7787 ( 4476 PWs) bands (ev): -21.5808 -21.5808 -21.5785 -21.5785 -8.2719 -8.2719 -8.2662 -8.2662 -6.3621 -6.3621 -6.2820 -6.2820 -6.2321 -6.2321 -6.1619 -6.1619 -0.0647 -0.0647 -0.0590 -0.0590 0.2807 0.2807 0.2951 0.2951 0.3005 0.3005 3.4386 3.4386 6.2869 6.2869 6.7480 6.7480 6.8169 6.8169 7.6498 7.6498 8.1476 8.1476 8.8361 8.8361 k = 0.5000 0.1973 0.7535 ( 4478 PWs) bands (ev): -21.5822 -21.5822 -21.5808 -21.5808 -8.2677 -8.2677 -8.2601 -8.2601 -6.3534 -6.3534 -6.2733 -6.2733 -6.2270 -6.2270 -6.1580 -6.1580 -0.0651 -0.0651 -0.0594 -0.0594 0.2813 0.2813 0.2947 0.2947 0.2989 0.2989 3.3974 3.3974 6.2447 6.2447 6.8135 6.8135 6.8755 6.8755 7.6946 7.6946 8.1057 8.1057 8.7834 8.7834 k = 0.5000 0.1973 0.7284 ( 4478 PWs) bands (ev): -21.5836 -21.5836 -21.5830 -21.5830 -8.2636 -8.2636 -8.2538 -8.2538 -6.3446 -6.3446 -6.2654 -6.2654 -6.2214 -6.2214 -6.1533 -6.1533 -0.0655 -0.0655 -0.0599 -0.0599 0.2819 0.2819 0.2942 0.2942 0.2973 0.2973 3.3557 3.3557 6.1962 6.1962 6.8805 6.8805 6.9358 6.9358 7.7420 7.7420 8.0641 8.0641 8.7286 8.7286 k = 0.5000 0.1973 0.7033 ( 4484 PWs) bands (ev): -21.5853 -21.5853 -21.5849 -21.5849 -8.2596 -8.2596 -8.2474 -8.2474 -6.3356 -6.3356 -6.2586 -6.2586 -6.2151 -6.2151 -6.1478 -6.1478 -0.0659 -0.0659 -0.0603 -0.0603 0.2825 0.2825 0.2938 0.2938 0.2957 0.2957 3.3138 3.3138 6.1421 6.1421 6.9478 6.9478 6.9977 6.9977 7.7905 7.7905 8.0235 8.0235 8.6746 8.6746 k = 0.5000 0.1973 0.6782 ( 4500 PWs) bands (ev): -21.5875 -21.5875 -21.5863 -21.5863 -8.2555 -8.2555 -8.2409 -8.2409 -6.3264 -6.3264 -6.2531 -6.2531 -6.2081 -6.2081 -6.1415 -6.1415 -0.0663 -0.0663 -0.0608 -0.0608 0.2831 0.2831 0.2933 0.2933 0.2941 0.2941 3.2718 3.2718 6.0833 6.0833 7.0139 7.0139 7.0609 7.0609 7.8375 7.8375 7.9860 7.9860 8.6241 8.6241 k = 0.5000 0.1973 0.6531 ( 4480 PWs) bands (ev): -21.5898 -21.5898 -21.5877 -21.5877 -8.2515 -8.2515 -8.2344 -8.2344 -6.3172 -6.3172 -6.2487 -6.2487 -6.2004 -6.2004 -6.1345 -6.1345 -0.0666 -0.0666 -0.0612 -0.0612 0.2837 0.2837 0.2926 0.2926 0.2929 0.2929 3.2300 3.2300 6.0205 6.0205 7.0770 7.0770 7.1249 7.1249 7.8741 7.8741 7.9600 7.9600 8.5796 8.5796 k = 0.5000 0.1973 0.6279 ( 4480 PWs) bands (ev): -21.5921 -21.5921 -21.5891 -21.5891 -8.2474 -8.2474 -8.2280 -8.2280 -6.3079 -6.3079 -6.2452 -6.2452 -6.1923 -6.1923 -6.1267 -6.1267 -0.0670 -0.0670 -0.0616 -0.0616 0.2843 0.2843 0.2912 0.2912 0.2925 0.2925 3.1884 3.1884 5.9544 5.9544 7.1353 7.1353 7.1888 7.1888 7.8736 7.8736 7.9722 7.9722 8.5438 8.5438 k = 0.5000 0.1973 0.6028 ( 4480 PWs) bands (ev): -21.5943 -21.5943 -21.5904 -21.5904 -8.2434 -8.2434 -8.2215 -8.2215 -6.2987 -6.2987 -6.2426 -6.2426 -6.1838 -6.1838 -6.1184 -6.1184 -0.0674 -0.0674 -0.0620 -0.0620 0.2848 0.2848 0.2898 0.2898 0.2921 0.2921 3.1474 3.1474 5.8858 5.8858 7.1865 7.1865 7.2518 7.2518 7.8464 7.8464 8.0124 8.0124 8.5189 8.5189 k = 0.5000 0.1973 0.5777 ( 4474 PWs) bands (ev): -21.5965 -21.5965 -21.5918 -21.5918 -8.2395 -8.2395 -8.2151 -8.2151 -6.2894 -6.2894 -6.2405 -6.2405 -6.1753 -6.1753 -6.1095 -6.1095 -0.0678 -0.0678 -0.0624 -0.0624 0.2852 0.2852 0.2885 0.2885 0.2919 0.2919 3.1069 3.1069 5.8154 5.8154 7.2283 7.2283 7.3126 7.3126 7.8165 7.8165 8.0576 8.0576 8.5070 8.5070 k = 0.5000 0.1973 0.5526 ( 4476 PWs) bands (ev): -21.5987 -21.5987 -21.5931 -21.5931 -8.2356 -8.2356 -8.2088 -8.2088 -6.2803 -6.2803 -6.2387 -6.2387 -6.1668 -6.1668 -6.1000 -6.1000 -0.0682 -0.0682 -0.0628 -0.0628 0.2853 0.2853 0.2874 0.2874 0.2916 0.2916 3.0671 3.0671 5.7439 5.7439 7.2590 7.2590 7.3691 7.3691 7.7910 7.7910 8.1028 8.1028 8.5091 8.5091 k = 0.5000 0.1973 0.5275 ( 4480 PWs) bands (ev): -21.6009 -21.6009 -21.5944 -21.5944 -8.2318 -8.2318 -8.2026 -8.2026 -6.2713 -6.2713 -6.2373 -6.2373 -6.1585 -6.1585 -6.0902 -6.0902 -0.0685 -0.0685 -0.0632 -0.0632 0.2848 0.2848 0.2870 0.2870 0.2915 0.2915 3.0281 3.0281 5.6719 5.6719 7.2776 7.2776 7.4170 7.4170 7.7752 7.7752 8.1468 8.1468 8.5252 8.5252 k = 0.5000 0.1973 0.5024 ( 4484 PWs) bands (ev): -21.6030 -21.6030 -21.5957 -21.5957 -8.2280 -8.2280 -8.1965 -8.1965 -6.2626 -6.2626 -6.2359 -6.2359 -6.1504 -6.1504 -6.0802 -6.0802 -0.0689 -0.0689 -0.0636 -0.0636 0.2838 0.2838 0.2869 0.2869 0.2916 0.2916 2.9901 2.9901 5.5998 5.5998 7.2845 7.2845 7.4503 7.4503 7.7755 7.7755 8.1892 8.1892 8.5533 8.5533 k = 0.5000 0.1973 0.4772 ( 4488 PWs) bands (ev): -21.6050 -21.6050 -21.5970 -21.5970 -8.2244 -8.2244 -8.1906 -8.1906 -6.2542 -6.2542 -6.2346 -6.2346 -6.1424 -6.1424 -6.0699 -6.0699 -0.0693 -0.0693 -0.0639 -0.0639 0.2827 0.2827 0.2869 0.2869 0.2918 0.2918 2.9532 2.9532 5.5284 5.5284 7.2810 7.2810 7.4643 7.4643 7.7967 7.7967 8.2299 8.2299 8.5899 8.5899 k = 0.5000 0.1973 0.4521 ( 4498 PWs) bands (ev): -21.6070 -21.6070 -21.5982 -21.5982 -8.2208 -8.2208 -8.1848 -8.1848 -6.2464 -6.2464 -6.2330 -6.2330 -6.1348 -6.1348 -6.0596 -6.0596 -0.0697 -0.0697 -0.0642 -0.0642 0.2816 0.2816 0.2868 0.2868 0.2921 0.2921 2.9175 2.9175 5.4581 5.4581 7.2692 7.2692 7.4601 7.4601 7.8377 7.8377 8.2690 8.2690 8.6297 8.6297 k = 0.5000 0.1973 0.4270 ( 4494 PWs) bands (ev): -21.6090 -21.6090 -21.5994 -21.5994 -8.2174 -8.2174 -8.1792 -8.1792 -6.2399 -6.2399 -6.2304 -6.2304 -6.1273 -6.1273 -6.0493 -6.0493 -0.0701 -0.0701 -0.0644 -0.0644 0.2806 0.2806 0.2867 0.2867 0.2925 0.2925 2.8830 2.8830 5.3892 5.3892 7.2510 7.2510 7.4438 7.4438 7.8923 7.8923 8.3066 8.3066 8.6592 8.6592 k = 0.5000 0.1973 0.4019 ( 4494 PWs) bands (ev): -21.6108 -21.6108 -21.6005 -21.6005 -8.2141 -8.2141 -8.1739 -8.1739 -6.2361 -6.2361 -6.2255 -6.2255 -6.1202 -6.1202 -6.0391 -6.0391 -0.0705 -0.0705 -0.0646 -0.0646 0.2796 0.2796 0.2865 0.2865 0.2931 0.2931 2.8499 2.8499 5.3223 5.3223 7.2284 7.2284 7.4208 7.4208 7.9550 7.9550 8.3427 8.3427 8.6367 8.6367 k = 0.5000 0.1973 0.3768 ( 4512 PWs) bands (ev): -21.6126 -21.6126 -21.6016 -21.6016 -8.2110 -8.2110 -8.1687 -8.1687 -6.2342 -6.2342 -6.2191 -6.2191 -6.1133 -6.1133 -6.0291 -6.0291 -0.0710 -0.0710 -0.0648 -0.0648 0.2786 0.2786 0.2862 0.2862 0.2936 0.2936 2.8183 2.8183 5.2577 5.2577 7.2031 7.2031 7.3947 7.3947 8.0221 8.0221 8.3774 8.3774 8.5902 8.5902 k = 0.5000 0.1973 0.3516 ( 4500 PWs) bands (ev): -21.6143 -21.6143 -21.6027 -21.6027 -8.2080 -8.2080 -8.1638 -8.1638 -6.2330 -6.2330 -6.2124 -6.2124 -6.1067 -6.1067 -6.0194 -6.0194 -0.0713 -0.0713 -0.0649 -0.0649 0.2778 0.2778 0.2860 0.2860 0.2942 0.2942 2.7882 2.7882 5.1958 5.1958 7.1762 7.1762 7.3674 7.3674 8.0912 8.0912 8.4107 8.4107 8.5433 8.5433 k = 0.5000 0.1973 0.3265 ( 4502 PWs) bands (ev): -21.6159 -21.6159 -21.6037 -21.6037 -8.2051 -8.2051 -8.1592 -8.1592 -6.2321 -6.2321 -6.2059 -6.2059 -6.1004 -6.1004 -6.0100 -6.0100 -0.0717 -0.0717 -0.0650 -0.0650 0.2770 0.2770 0.2858 0.2858 0.2948 0.2948 2.7597 2.7597 5.1369 5.1369 7.1489 7.1489 7.3403 7.3403 8.1610 8.1610 8.4425 8.4425 8.4987 8.4987 k = 0.5000 0.1973 0.3014 ( 4506 PWs) bands (ev): -21.6174 -21.6174 -21.6046 -21.6046 -8.2025 -8.2025 -8.1548 -8.1548 -6.2313 -6.2313 -6.1997 -6.1997 -6.0944 -6.0944 -6.0011 -6.0011 -0.0722 -0.0722 -0.0650 -0.0650 0.2762 0.2762 0.2855 0.2855 0.2955 0.2955 2.7330 2.7330 5.0812 5.0812 7.1220 7.1220 7.3139 7.3139 8.2300 8.2300 8.4571 8.4571 8.4727 8.4727 k = 0.5000 0.1973 0.2763 ( 4502 PWs) bands (ev): -21.6188 -21.6188 -21.6054 -21.6054 -8.2000 -8.2000 -8.1507 -8.1507 -6.2305 -6.2305 -6.1939 -6.1939 -6.0888 -6.0888 -5.9926 -5.9926 -0.0725 -0.0725 -0.0650 -0.0650 0.2756 0.2756 0.2853 0.2853 0.2961 0.2961 2.7081 2.7081 5.0290 5.0290 7.0960 7.0960 7.2888 7.2888 8.2969 8.2969 8.4195 8.4195 8.5013 8.5013 k = 0.5000 0.1973 0.2512 ( 4500 PWs) bands (ev): -21.6201 -21.6201 -21.6062 -21.6062 -8.1977 -8.1977 -8.1469 -8.1469 -6.2298 -6.2298 -6.1885 -6.1885 -6.0835 -6.0835 -5.9847 -5.9847 -0.0729 -0.0729 -0.0650 -0.0650 0.2749 0.2749 0.2851 0.2851 0.2966 0.2966 2.6850 2.6850 4.9806 4.9806 7.0715 7.0715 7.2652 7.2652 8.3530 8.3530 8.3936 8.3936 8.5282 8.5282 k = 0.5000 0.1973 0.2261 ( 4496 PWs) bands (ev): -21.6213 -21.6213 -21.6070 -21.6070 -8.1956 -8.1956 -8.1435 -8.1435 -6.2292 -6.2292 -6.1836 -6.1836 -6.0786 -6.0786 -5.9774 -5.9774 -0.0732 -0.0732 -0.0650 -0.0650 0.2744 0.2744 0.2849 0.2849 0.2972 0.2972 2.6640 2.6640 4.9362 4.9362 7.0487 7.0487 7.2434 7.2434 8.3437 8.3437 8.4335 8.4335 8.5532 8.5532 k = 0.5000 0.1973 0.2009 ( 4498 PWs) bands (ev): -21.6223 -21.6223 -21.6076 -21.6076 -8.1937 -8.1937 -8.1403 -8.1403 -6.2287 -6.2287 -6.1792 -6.1792 -6.0742 -6.0742 -5.9708 -5.9708 -0.0736 -0.0736 -0.0650 -0.0650 0.2739 0.2739 0.2848 0.2848 0.2977 0.2977 2.6449 2.6449 4.8960 4.8960 7.0279 7.0279 7.2236 7.2236 8.3164 8.3164 8.4907 8.4907 8.5762 8.5762 k = 0.5000 0.1973 0.1758 ( 4496 PWs) bands (ev): -21.6233 -21.6233 -21.6082 -21.6082 -8.1920 -8.1920 -8.1376 -8.1376 -6.2281 -6.2281 -6.1752 -6.1752 -6.0702 -6.0702 -5.9648 -5.9648 -0.0739 -0.0739 -0.0649 -0.0649 0.2735 0.2735 0.2846 0.2846 0.2982 0.2982 2.6279 2.6279 4.8601 4.8601 7.0093 7.0093 7.2058 7.2058 8.2911 8.2911 8.5447 8.5447 8.5970 8.5970 k = 0.5000 0.1973 0.1507 ( 4492 PWs) bands (ev): -21.6241 -21.6241 -21.6088 -21.6088 -8.1906 -8.1906 -8.1351 -8.1351 -6.2277 -6.2277 -6.1718 -6.1718 -6.0666 -6.0666 -5.9595 -5.9595 -0.0741 -0.0741 -0.0649 -0.0649 0.2731 0.2731 0.2845 0.2845 0.2986 0.2986 2.6131 2.6131 4.8287 4.8287 6.9929 6.9929 7.1902 7.1902 8.2688 8.2688 8.5932 8.5932 8.6154 8.6154 k = 0.5000 0.1973 0.1256 ( 4502 PWs) bands (ev): -21.6248 -21.6248 -21.6092 -21.6092 -8.1893 -8.1893 -8.1330 -8.1330 -6.2273 -6.2273 -6.1689 -6.1689 -6.0636 -6.0636 -5.9550 -5.9550 -0.0744 -0.0744 -0.0649 -0.0649 0.2728 0.2728 0.2844 0.2844 0.2990 0.2990 2.6005 2.6005 4.8019 4.8019 6.9790 6.9790 7.1769 7.1769 8.2498 8.2498 8.6301 8.6301 8.6363 8.6363 k = 0.5000 0.1973 0.1005 ( 4510 PWs) bands (ev): -21.6254 -21.6254 -21.6096 -21.6096 -8.1883 -8.1883 -8.1313 -8.1313 -6.2269 -6.2269 -6.1665 -6.1665 -6.0611 -6.0611 -5.9513 -5.9513 -0.0746 -0.0746 -0.0648 -0.0648 0.2725 0.2725 0.2843 0.2843 0.2993 0.2993 2.5901 2.5901 4.7798 4.7798 6.9676 6.9676 7.1660 7.1660 8.2342 8.2342 8.6440 8.6440 8.6694 8.6694 k = 0.5000 0.1973 0.0754 ( 4510 PWs) bands (ev): -21.6259 -21.6259 -21.6098 -21.6098 -8.1875 -8.1875 -8.1300 -8.1300 -6.2267 -6.2267 -6.1647 -6.1647 -6.0591 -6.0591 -5.9484 -5.9484 -0.0747 -0.0747 -0.0648 -0.0648 0.2723 0.2723 0.2842 0.2842 0.2995 0.2995 2.5819 2.5819 4.7626 4.7626 6.9586 6.9586 7.1574 7.1574 8.2221 8.2221 8.6545 8.6545 8.6938 8.6938 k = 0.5000 0.1973 0.0502 ( 4506 PWs) bands (ev): -21.6262 -21.6262 -21.6100 -21.6100 -8.1869 -8.1869 -8.1290 -8.1290 -6.2265 -6.2265 -6.1633 -6.1633 -6.0577 -6.0577 -5.9463 -5.9463 -0.0748 -0.0748 -0.0648 -0.0648 0.2722 0.2722 0.2841 0.2841 0.2997 0.2997 2.5761 2.5761 4.7502 4.7502 6.9522 6.9522 7.1513 7.1513 8.2133 8.2133 8.6620 8.6620 8.7085 8.7085 k = 0.5000 0.1973 0.0251 ( 4502 PWs) bands (ev): -21.6264 -21.6264 -21.6102 -21.6102 -8.1865 -8.1865 -8.1285 -8.1285 -6.2264 -6.2264 -6.1625 -6.1625 -6.0569 -6.0569 -5.9450 -5.9450 -0.0749 -0.0749 -0.0648 -0.0648 0.2721 0.2721 0.2841 0.2841 0.2998 0.2998 2.5726 2.5726 4.7428 4.7428 6.9484 6.9484 7.1476 7.1476 8.2081 8.2081 8.6665 8.6665 8.7155 8.7155 k = 0.5000 0.1973 0.0000 ( 4502 PWs) bands (ev): -21.6265 -21.6265 -21.6102 -21.6102 -8.1864 -8.1864 -8.1283 -8.1283 -6.2263 -6.2263 -6.1623 -6.1623 -6.0566 -6.0566 -5.9446 -5.9446 -0.0749 -0.0749 -0.0647 -0.0647 0.2721 0.2721 0.2841 0.2841 0.2999 0.2999 2.5714 2.5714 4.7403 4.7403 6.9471 6.9471 7.1463 7.1463 8.2064 8.2064 8.6680 8.6680 8.7174 8.7174 k = 0.0000 0.0000 1.3620 ( 4460 PWs) bands (ev): -21.5626 -21.5626 -21.5481 -21.5481 -8.3527 -8.3527 -8.3241 -8.3241 -6.4617 -6.4617 -6.4365 -6.4365 -6.3063 -6.3063 -6.1645 -6.1645 -0.0606 -0.0606 -0.0529 -0.0529 0.2721 0.2721 0.3009 0.3009 0.3249 0.3249 3.8965 3.8965 6.0919 6.0919 6.1160 6.1160 6.5881 6.5881 7.6088 7.6088 7.7883 7.7883 8.7166 8.7166 k = 0.0227 0.0090 1.3620 ( 4460 PWs) bands (ev): -21.5626 -21.5626 -21.5481 -21.5481 -8.3527 -8.3527 -8.3241 -8.3241 -6.4619 -6.4619 -6.4362 -6.4362 -6.3064 -6.3064 -6.1645 -6.1645 -0.0606 -0.0606 -0.0529 -0.0529 0.2721 0.2721 0.3009 0.3009 0.3249 0.3249 3.8966 3.8966 6.0909 6.0909 6.1176 6.1176 6.5839 6.5839 7.6152 7.6152 7.7941 7.7941 8.7099 8.7099 k = 0.0455 0.0179 1.3620 ( 4470 PWs) bands (ev): -21.5626 -21.5626 -21.5481 -21.5481 -8.3527 -8.3527 -8.3241 -8.3241 -6.4624 -6.4624 -6.4355 -6.4355 -6.3066 -6.3066 -6.1644 -6.1644 -0.0606 -0.0606 -0.0529 -0.0529 0.2721 0.2721 0.3009 0.3009 0.3249 0.3249 3.8967 3.8967 6.0879 6.0879 6.1224 6.1224 6.5718 6.5718 7.6339 7.6339 7.8116 7.8116 8.6903 8.6903 k = 0.0682 0.0269 1.3620 ( 4466 PWs) bands (ev): -21.5626 -21.5626 -21.5481 -21.5481 -8.3527 -8.3527 -8.3241 -8.3241 -6.4632 -6.4632 -6.4345 -6.4345 -6.3070 -6.3070 -6.1643 -6.1643 -0.0606 -0.0606 -0.0529 -0.0529 0.2721 0.2721 0.3009 0.3009 0.3249 0.3249 3.8970 3.8970 6.0832 6.0832 6.1304 6.1304 6.5526 6.5526 7.6640 7.6640 7.8402 7.8402 8.6586 8.6586 k = 0.0909 0.0359 1.3620 ( 4466 PWs) bands (ev): -21.5626 -21.5626 -21.5481 -21.5481 -8.3527 -8.3527 -8.3241 -8.3241 -6.4642 -6.4642 -6.4332 -6.4332 -6.3074 -6.3074 -6.1642 -6.1642 -0.0606 -0.0606 -0.0529 -0.0529 0.2721 0.2721 0.3009 0.3009 0.3249 0.3249 3.8973 3.8973 6.0772 6.0772 6.1416 6.1416 6.5278 6.5278 7.7041 7.7041 7.8791 7.8791 8.6165 8.6165 k = 0.1136 0.0448 1.3620 ( 4458 PWs) bands (ev): -21.5626 -21.5626 -21.5481 -21.5481 -8.3527 -8.3527 -8.3241 -8.3241 -6.4652 -6.4652 -6.4318 -6.4318 -6.3079 -6.3079 -6.1641 -6.1641 -0.0606 -0.0606 -0.0529 -0.0529 0.2722 0.2722 0.3009 0.3009 0.3249 0.3249 3.8977 3.8977 6.0704 6.0704 6.1559 6.1559 6.4987 6.4987 7.7525 7.7525 7.9272 7.9272 8.5655 8.5655 k = 0.1364 0.0538 1.3620 ( 4462 PWs) bands (ev): -21.5626 -21.5626 -21.5481 -21.5481 -8.3527 -8.3527 -8.3241 -8.3241 -6.4661 -6.4661 -6.4304 -6.4304 -6.3085 -6.3085 -6.1640 -6.1640 -0.0606 -0.0606 -0.0529 -0.0529 0.2722 0.2722 0.3009 0.3009 0.3249 0.3249 3.8980 3.8980 6.0635 6.0635 6.1733 6.1733 6.4668 6.4668 7.8077 7.8077 7.9832 7.9832 8.5075 8.5075 k = 0.1591 0.0628 1.3620 ( 4458 PWs) bands (ev): -21.5626 -21.5626 -21.5481 -21.5481 -8.3527 -8.3527 -8.3241 -8.3241 -6.4670 -6.4670 -6.4292 -6.4292 -6.3090 -6.3090 -6.1639 -6.1639 -0.0606 -0.0606 -0.0529 -0.0529 0.2722 0.2722 0.3009 0.3009 0.3249 0.3249 3.8984 3.8984 6.0569 6.0569 6.1935 6.1935 6.4332 6.4332 7.8682 7.8682 8.0448 8.0448 8.4443 8.4443 k = 0.1818 0.0718 1.3620 ( 4466 PWs) bands (ev): -21.5626 -21.5626 -21.5481 -21.5481 -8.3527 -8.3527 -8.3241 -8.3241 -6.4677 -6.4677 -6.4281 -6.4281 -6.3095 -6.3095 -6.1638 -6.1638 -0.0606 -0.0606 -0.0529 -0.0529 0.2721 0.2721 0.3009 0.3009 0.3249 0.3249 3.8987 3.8987 6.0513 6.0513 6.2165 6.2165 6.3990 6.3990 7.9326 7.9326 8.1087 8.1087 8.3777 8.3777 k = 0.2045 0.0807 1.3620 ( 4468 PWs) bands (ev): -21.5626 -21.5626 -21.5481 -21.5481 -8.3527 -8.3527 -8.3241 -8.3241 -6.4682 -6.4682 -6.4273 -6.4273 -6.3099 -6.3099 -6.1637 -6.1637 -0.0606 -0.0606 -0.0529 -0.0529 0.2721 0.2721 0.3009 0.3009 0.3249 0.3249 3.8990 3.8990 6.0469 6.0469 6.2421 6.2421 6.3650 6.3650 7.9988 7.9988 8.1687 8.1687 8.3103 8.3103 k = 0.2273 0.0897 1.3620 ( 4452 PWs) bands (ev): -21.5626 -21.5626 -21.5481 -21.5481 -8.3527 -8.3527 -8.3241 -8.3241 -6.4685 -6.4685 -6.4267 -6.4267 -6.3102 -6.3102 -6.1636 -6.1636 -0.0606 -0.0606 -0.0528 -0.0528 0.2722 0.2722 0.3010 0.3010 0.3249 0.3249 3.8991 3.8991 6.0442 6.0442 6.2700 6.2700 6.3319 6.3319 8.0627 8.0627 8.2101 8.2101 8.2510 8.2510 k = 0.2500 0.0987 1.3620 ( 4456 PWs) bands (ev): -21.5626 -21.5626 -21.5481 -21.5481 -8.3527 -8.3527 -8.3241 -8.3241 -6.4686 -6.4686 -6.4265 -6.4265 -6.3103 -6.3103 -6.1636 -6.1636 -0.0606 -0.0606 -0.0528 -0.0528 0.2722 0.2722 0.3010 0.3010 0.3249 0.3249 3.8992 3.8992 6.0432 6.0432 6.2955 6.2955 6.3047 6.3047 8.1005 8.1005 8.1979 8.1979 8.2437 8.2437 Writing output data file Ba2Zn.save init_run : 0.35s CPU 0.51s WALL ( 1 calls) electrons : 184.13s CPU 186.25s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.05s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 184.13s CPU 186.24s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.07s CPU 0.10s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 324 calls) cegterg : 168.73s CPU 170.37s WALL ( 369 calls) Called by sum_band: Called by *egterg: h_psi : 135.56s CPU 136.95s WALL ( 6630 calls) s_psi : 2.75s CPU 2.80s WALL ( 6630 calls) g_psi : 0.16s CPU 0.18s WALL ( 5937 calls) cdiaghg : 33.06s CPU 33.35s WALL ( 6261 calls) cegterg:over : 3.70s CPU 3.72s WALL ( 5937 calls) cegterg:upda : 3.89s CPU 3.85s WALL ( 5937 calls) cegterg:last : 1.70s CPU 1.69s WALL ( 1036 calls) cdiaghg:chol : 1.98s CPU 1.93s WALL ( 6261 calls) cdiaghg:inve : 0.99s CPU 1.06s WALL ( 6261 calls) cdiaghg:para : 2.02s CPU 1.92s WALL ( 12522 calls) Called by h_psi: h_psi:vloc : 129.02s CPU 130.36s WALL ( 6630 calls) h_psi:vnl : 6.39s CPU 6.42s WALL ( 6630 calls) add_vuspsi : 3.40s CPU 3.33s WALL ( 6630 calls) General routines calbec : 2.98s CPU 3.07s WALL ( 6630 calls) fft : 0.02s CPU 0.02s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 119.26s CPU 120.47s WALL ( 544388 calls) interpolate : 0.00s CPU 0.01s WALL ( 4 calls) davcio : 0.19s CPU 0.18s WALL ( 648 calls) Parallel routines fft_scatter : 32.55s CPU 33.59s WALL ( 544411 calls) PWSCF : 3m17.93s CPU 3m33.80s WALL This run was terminated on: 14:25:41 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=