Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:28:24 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: ./Ba2ZrO4.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 103 63 18 2215 1063 169 Max 104 64 19 2217 1087 171 Sum 3725 2301 667 79765 38713 6111 bravais-lattice index = 14 lattice parameter (alat) = 14.0134 a.u. unit-cell volume = 810.4361 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.013379 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.839265 celldm(5)= -0.839265 celldm(6)= 0.678530 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.678530 0.734573 0.000000 ) a(3) = ( -0.839265 -0.367286 0.400918 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.923707 1.247139 ) b(2) = ( 0.000000 1.361335 1.247139 ) b(3) = ( 0.000000 0.000000 2.494277 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 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. # 3 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 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= 327 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 2) = ( 0.0000000 0.0000000 0.0235309), wk = 0.0030581 k( 3) = ( 0.0000000 0.0000000 0.0470618), wk = 0.0030581 k( 4) = ( 0.0000000 0.0000000 0.0705928), wk = 0.0030581 k( 5) = ( 0.0000000 0.0000000 0.0941237), wk = 0.0030581 k( 6) = ( 0.0000000 0.0000000 0.1176546), wk = 0.0030581 k( 7) = ( 0.0000000 0.0000000 0.1411855), wk = 0.0030581 k( 8) = ( 0.0000000 0.0000000 0.1647164), wk = 0.0030581 k( 9) = ( 0.0000000 0.0000000 0.1882473), wk = 0.0030581 k( 10) = ( 0.0000000 0.0000000 0.2117782), wk = 0.0030581 k( 11) = ( 0.0000000 0.0000000 0.2353091), wk = 0.0030581 k( 12) = ( 0.0000000 0.0000000 0.2588401), wk = 0.0030581 k( 13) = ( 0.0000000 0.0000000 0.2823710), wk = 0.0030581 k( 14) = ( 0.0000000 0.0000000 0.3059019), wk = 0.0030581 k( 15) = ( 0.0000000 0.0000000 0.3294328), wk = 0.0030581 k( 16) = ( 0.0000000 0.0000000 0.3529637), wk = 0.0030581 k( 17) = ( 0.0000000 0.0000000 0.3764947), wk = 0.0030581 k( 18) = ( 0.0000000 0.0000000 0.4000256), wk = 0.0030581 k( 19) = ( 0.0000000 0.0000000 0.4235565), wk = 0.0030581 k( 20) = ( 0.0000000 0.0000000 0.4470874), wk = 0.0030581 k( 21) = ( 0.0000000 0.0000000 0.4706183), wk = 0.0030581 k( 22) = ( 0.0000000 0.0000000 0.4941492), wk = 0.0030581 k( 23) = ( 0.0000000 0.0000000 0.5176801), wk = 0.0030581 k( 24) = ( 0.0000000 0.0000000 0.5412110), wk = 0.0030581 k( 25) = ( 0.0000000 0.0000000 0.5647420), wk = 0.0030581 k( 26) = ( 0.0000000 0.0000000 0.5882729), wk = 0.0030581 k( 27) = ( 0.0000000 0.0000000 0.6118038), wk = 0.0030581 k( 28) = ( 0.0000000 0.0000000 0.6353347), wk = 0.0030581 k( 29) = ( 0.0000000 0.0000000 0.6588656), wk = 0.0030581 k( 30) = ( 0.0000000 0.0000000 0.6823965), wk = 0.0030581 k( 31) = ( 0.0000000 0.0000000 0.7059275), wk = 0.0030581 k( 32) = ( 0.0000000 0.0000000 0.7294584), wk = 0.0030581 k( 33) = ( 0.0000000 0.0000000 0.7529893), wk = 0.0030581 k( 34) = ( 0.0000000 0.0000000 0.7765202), wk = 0.0030581 k( 35) = ( 0.0000000 0.0000000 0.8000511), wk = 0.0030581 k( 36) = ( 0.0000000 0.0000000 0.8235820), wk = 0.0030581 k( 37) = ( 0.0000000 0.0000000 0.8471129), wk = 0.0030581 k( 38) = ( 0.0000000 0.0000000 0.8706438), wk = 0.0030581 k( 39) = ( 0.0000000 0.0000000 0.8941748), wk = 0.0030581 k( 40) = ( 0.0000000 0.0000000 0.9177057), wk = 0.0030581 k( 41) = ( 0.0000000 0.0000000 0.9412366), wk = 0.0030581 k( 42) = ( 0.0000000 0.0000000 0.9647675), wk = 0.0030581 k( 43) = ( 0.0000000 0.0000000 0.9882984), wk = 0.0030581 k( 44) = ( 0.0000000 0.0000000 1.0118294), wk = 0.0030581 k( 45) = ( 0.0000000 0.0000000 1.0353603), wk = 0.0030581 k( 46) = ( 0.0000000 0.0000000 1.0588912), wk = 0.0030581 k( 47) = ( 0.0000000 0.0000000 1.0824221), wk = 0.0030581 k( 48) = ( 0.0000000 0.0000000 1.1059530), wk = 0.0030581 k( 49) = ( 0.0000000 0.0000000 1.1294839), wk = 0.0030581 k( 50) = ( 0.0000000 0.0000000 1.1530148), wk = 0.0030581 k( 51) = ( 0.0000000 0.0000000 1.1765457), wk = 0.0030581 k( 52) = ( 0.0000000 0.0000000 1.2000767), wk = 0.0030581 k( 53) = ( 0.0000000 0.0000000 1.2236076), wk = 0.0030581 k( 54) = ( 0.0000000 0.0000000 1.2471385), wk = 0.0030581 k( 55) = ( 0.0000000 0.0000000 1.2471385), wk = 0.0030581 k( 56) = ( -0.0079799 0.0182345 1.2471385), wk = 0.0030581 k( 57) = ( -0.0159599 0.0364691 1.2471385), wk = 0.0030581 k( 58) = ( -0.0239399 0.0547036 1.2471385), wk = 0.0030581 k( 59) = ( -0.0319198 0.0729381 1.2471385), wk = 0.0030581 k( 60) = ( -0.0398998 0.0911726 1.2471385), wk = 0.0030581 k( 61) = ( -0.0478797 0.1094072 1.2471385), wk = 0.0030581 k( 62) = ( -0.0478797 0.1094072 1.2471385), wk = 0.0030581 k( 63) = ( -0.0545285 0.1246000 1.2305545), wk = 0.0030581 k( 64) = ( -0.0611774 0.1397929 1.2139705), wk = 0.0030581 k( 65) = ( -0.0678262 0.1549857 1.1973865), wk = 0.0030581 k( 66) = ( -0.0744750 0.1701786 1.1808024), wk = 0.0030581 k( 67) = ( -0.0811238 0.1853714 1.1642184), wk = 0.0030581 k( 68) = ( -0.0877727 0.2005643 1.1476344), wk = 0.0030581 k( 69) = ( -0.0944215 0.2157571 1.1310504), wk = 0.0030581 k( 70) = ( -0.1010703 0.2309500 1.1144664), wk = 0.0030581 k( 71) = ( -0.1077192 0.2461428 1.0978823), wk = 0.0030581 k( 72) = ( -0.1143680 0.2613357 1.0812983), wk = 0.0030581 k( 73) = ( -0.1210168 0.2765285 1.0647143), wk = 0.0030581 k( 74) = ( -0.1276656 0.2917214 1.0481303), wk = 0.0030581 k( 75) = ( -0.1343145 0.3069143 1.0315463), wk = 0.0030581 k( 76) = ( -0.1409633 0.3221071 1.0149622), wk = 0.0030581 k( 77) = ( -0.1476121 0.3372999 0.9983782), wk = 0.0030581 k( 78) = ( -0.1542610 0.3524928 0.9817942), wk = 0.0030581 k( 79) = ( -0.1609098 0.3676857 0.9652102), wk = 0.0030581 k( 80) = ( -0.1675586 0.3828785 0.9486262), wk = 0.0030581 k( 81) = ( -0.1742074 0.3980713 0.9320421), wk = 0.0030581 k( 82) = ( -0.1808563 0.4132642 0.9154581), wk = 0.0030581 k( 83) = ( -0.1875051 0.4284571 0.8988741), wk = 0.0030581 k( 84) = ( -0.1941539 0.4436499 0.8822901), wk = 0.0030581 k( 85) = ( -0.2008028 0.4588428 0.8657061), wk = 0.0030581 k( 86) = ( -0.2074516 0.4740356 0.8491221), wk = 0.0030581 k( 87) = ( -0.2141004 0.4892285 0.8325381), wk = 0.0030581 k( 88) = ( -0.2207492 0.5044213 0.8159540), wk = 0.0030581 k( 89) = ( -0.2273981 0.5196142 0.7993700), wk = 0.0030581 k( 90) = ( -0.2340469 0.5348070 0.7827860), wk = 0.0030581 k( 91) = ( -0.2406957 0.5499999 0.7662020), wk = 0.0030581 k( 92) = ( -0.2473445 0.5651927 0.7496180), wk = 0.0030581 k( 93) = ( -0.2539934 0.5803856 0.7330339), wk = 0.0030581 k( 94) = ( -0.2606422 0.5955784 0.7164499), wk = 0.0030581 k( 95) = ( -0.2672910 0.6107713 0.6998659), wk = 0.0030581 k( 96) = ( -0.2739399 0.6259641 0.6832819), wk = 0.0030581 k( 97) = ( -0.2739399 0.6259641 0.6832819), wk = 0.0030581 k( 98) = ( -0.2672584 0.6106967 0.6666165), wk = 0.0030581 k( 99) = ( -0.2605769 0.5954293 0.6499511), wk = 0.0030581 k( 100) = ( -0.2538955 0.5801619 0.6332857), wk = 0.0030581 k( 101) = ( -0.2472140 0.5648945 0.6166202), wk = 0.0030581 k( 102) = ( -0.2405326 0.5496270 0.5999548), wk = 0.0030581 k( 103) = ( -0.2338511 0.5343596 0.5832894), wk = 0.0030581 k( 104) = ( -0.2271696 0.5190922 0.5666240), wk = 0.0030581 k( 105) = ( -0.2204882 0.5038248 0.5499586), wk = 0.0030581 k( 106) = ( -0.2138067 0.4885574 0.5332932), wk = 0.0030581 k( 107) = ( -0.2071253 0.4732900 0.5166278), wk = 0.0030581 k( 108) = ( -0.2004438 0.4580225 0.4999624), wk = 0.0030581 k( 109) = ( -0.1937623 0.4427551 0.4832969), wk = 0.0030581 k( 110) = ( -0.1870809 0.4274877 0.4666315), wk = 0.0030581 k( 111) = ( -0.1803994 0.4122203 0.4499661), wk = 0.0030581 k( 112) = ( -0.1737180 0.3969529 0.4333007), wk = 0.0030581 k( 113) = ( -0.1670365 0.3816854 0.4166353), wk = 0.0030581 k( 114) = ( -0.1603550 0.3664180 0.3999699), wk = 0.0030581 k( 115) = ( -0.1536736 0.3511506 0.3833045), wk = 0.0030581 k( 116) = ( -0.1469921 0.3358832 0.3666391), wk = 0.0030581 k( 117) = ( -0.1403107 0.3206158 0.3499737), wk = 0.0030581 k( 118) = ( -0.1336292 0.3053484 0.3333082), wk = 0.0030581 k( 119) = ( -0.1269477 0.2900809 0.3166428), wk = 0.0030581 k( 120) = ( -0.1202663 0.2748135 0.2999774), wk = 0.0030581 k( 121) = ( -0.1135848 0.2595461 0.2833120), wk = 0.0030581 k( 122) = ( -0.1069034 0.2442787 0.2666466), wk = 0.0030581 k( 123) = ( -0.1002219 0.2290113 0.2499812), wk = 0.0030581 k( 124) = ( -0.0935404 0.2137439 0.2333158), wk = 0.0030581 k( 125) = ( -0.0868590 0.1984764 0.2166504), wk = 0.0030581 k( 126) = ( -0.0801775 0.1832090 0.1999849), wk = 0.0030581 k( 127) = ( -0.0734961 0.1679416 0.1833195), wk = 0.0030581 k( 128) = ( -0.0668146 0.1526742 0.1666541), wk = 0.0030581 k( 129) = ( -0.0601331 0.1374068 0.1499887), wk = 0.0030581 k( 130) = ( -0.0534517 0.1221393 0.1333233), wk = 0.0030581 k( 131) = ( -0.0467702 0.1068719 0.1166579), wk = 0.0030581 k( 132) = ( -0.0400888 0.0916045 0.0999925), wk = 0.0030581 k( 133) = ( -0.0334073 0.0763371 0.0833271), wk = 0.0030581 k( 134) = ( -0.0267258 0.0610697 0.0666616), wk = 0.0030581 k( 135) = ( -0.0200444 0.0458023 0.0499962), wk = 0.0030581 k( 136) = ( -0.0133629 0.0305348 0.0333308), wk = 0.0030581 k( 137) = ( -0.0066815 0.0152674 0.0166654), wk = 0.0030581 k( 138) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 140) = ( 0.0208333 0.0091173 0.0000000), wk = 0.0030581 k( 141) = ( 0.0416667 0.0182345 0.0000000), wk = 0.0030581 k( 142) = ( 0.0625000 0.0273518 0.0000000), wk = 0.0030581 k( 143) = ( 0.0833333 0.0364691 0.0000000), wk = 0.0030581 k( 144) = ( 0.1041667 0.0455863 0.0000000), wk = 0.0030581 k( 145) = ( 0.1250000 0.0547036 0.0000000), wk = 0.0030581 k( 146) = ( 0.1458333 0.0638208 0.0000000), wk = 0.0030581 k( 147) = ( 0.1666667 0.0729381 0.0000000), wk = 0.0030581 k( 148) = ( 0.1875000 0.0820554 0.0000000), wk = 0.0030581 k( 149) = ( 0.2083333 0.0911726 0.0000000), wk = 0.0030581 k( 150) = ( 0.2291667 0.1002899 0.0000000), wk = 0.0030581 k( 151) = ( 0.2500000 0.1094072 0.0000000), wk = 0.0030581 k( 152) = ( 0.2708333 0.1185244 0.0000000), wk = 0.0030581 k( 153) = ( 0.2916667 0.1276417 0.0000000), wk = 0.0030581 k( 154) = ( 0.3125000 0.1367590 0.0000000), wk = 0.0030581 k( 155) = ( 0.3333333 0.1458762 0.0000000), wk = 0.0030581 k( 156) = ( 0.3541667 0.1549935 0.0000000), wk = 0.0030581 k( 157) = ( 0.3750000 0.1641108 0.0000000), wk = 0.0030581 k( 158) = ( 0.3958333 0.1732280 0.0000000), wk = 0.0030581 k( 159) = ( 0.4166667 0.1823453 0.0000000), wk = 0.0030581 k( 160) = ( 0.4375000 0.1914625 0.0000000), wk = 0.0030581 k( 161) = ( 0.4583333 0.2005798 0.0000000), wk = 0.0030581 k( 162) = ( 0.4791667 0.2096971 0.0000000), wk = 0.0030581 k( 163) = ( 0.5000000 0.2188143 0.0000000), wk = 0.0030581 k( 164) = ( 0.5000000 0.2188143 0.0000000), wk = 0.0030581 k( 165) = ( 0.4933512 0.2340072 0.0165840), wk = 0.0030581 k( 166) = ( 0.4867023 0.2492001 0.0331680), wk = 0.0030581 k( 167) = ( 0.4800535 0.2643929 0.0497520), wk = 0.0030581 k( 168) = ( 0.4734047 0.2795857 0.0663361), wk = 0.0030581 k( 169) = ( 0.4667559 0.2947786 0.0829201), wk = 0.0030581 k( 170) = ( 0.4601070 0.3099715 0.0995041), wk = 0.0030581 k( 171) = ( 0.4534582 0.3251643 0.1160881), wk = 0.0030581 k( 172) = ( 0.4468094 0.3403572 0.1326721), wk = 0.0030581 k( 173) = ( 0.4401605 0.3555500 0.1492562), wk = 0.0030581 k( 174) = ( 0.4335117 0.3707429 0.1658402), wk = 0.0030581 k( 175) = ( 0.4268629 0.3859357 0.1824242), wk = 0.0030581 k( 176) = ( 0.4202141 0.4011286 0.1990082), wk = 0.0030581 k( 177) = ( 0.4135652 0.4163214 0.2155922), wk = 0.0030581 k( 178) = ( 0.4069164 0.4315143 0.2321763), wk = 0.0030581 k( 179) = ( 0.4002676 0.4467071 0.2487603), wk = 0.0030581 k( 180) = ( 0.3936188 0.4619000 0.2653443), wk = 0.0030581 k( 181) = ( 0.3869699 0.4770928 0.2819283), wk = 0.0030581 k( 182) = ( 0.3803211 0.4922857 0.2985123), wk = 0.0030581 k( 183) = ( 0.3736723 0.5074785 0.3150964), wk = 0.0030581 k( 184) = ( 0.3670234 0.5226714 0.3316804), wk = 0.0030581 k( 185) = ( 0.3603746 0.5378642 0.3482644), wk = 0.0030581 k( 186) = ( 0.3537258 0.5530571 0.3648484), wk = 0.0030581 k( 187) = ( 0.3470770 0.5682499 0.3814324), wk = 0.0030581 k( 188) = ( 0.3404281 0.5834428 0.3980164), wk = 0.0030581 k( 189) = ( 0.3337793 0.5986356 0.4146004), wk = 0.0030581 k( 190) = ( 0.3271305 0.6138285 0.4311845), wk = 0.0030581 k( 191) = ( 0.3204817 0.6290213 0.4477685), wk = 0.0030581 k( 192) = ( 0.3138328 0.6442142 0.4643525), wk = 0.0030581 k( 193) = ( 0.3071840 0.6594070 0.4809365), wk = 0.0030581 k( 194) = ( 0.3005352 0.6745999 0.4975205), wk = 0.0030581 k( 195) = ( 0.2938863 0.6897927 0.5141046), wk = 0.0030581 k( 196) = ( 0.2872375 0.7049856 0.5306886), wk = 0.0030581 k( 197) = ( 0.2805887 0.7201784 0.5472726), wk = 0.0030581 k( 198) = ( 0.2739399 0.7353713 0.5638566), wk = 0.0030581 k( 199) = ( 0.2739399 0.7353713 0.5638566), wk = 0.0030581 k( 200) = ( 0.2528676 0.7311633 0.5684499), wk = 0.0030581 k( 201) = ( 0.2317953 0.7269554 0.5730432), wk = 0.0030581 k( 202) = ( 0.2107230 0.7227474 0.5776365), wk = 0.0030581 k( 203) = ( 0.1896507 0.7185394 0.5822297), wk = 0.0030581 k( 204) = ( 0.1685784 0.7143315 0.5868230), wk = 0.0030581 k( 205) = ( 0.1475061 0.7101235 0.5914163), wk = 0.0030581 k( 206) = ( 0.1264338 0.7059155 0.5960096), wk = 0.0030581 k( 207) = ( 0.1053615 0.7017076 0.6006029), wk = 0.0030581 k( 208) = ( 0.0842892 0.6974996 0.6051961), wk = 0.0030581 k( 209) = ( 0.0632169 0.6932916 0.6097894), wk = 0.0030581 k( 210) = ( 0.0421446 0.6890837 0.6143827), wk = 0.0030581 k( 211) = ( 0.0210723 0.6848757 0.6189760), wk = 0.0030581 k( 212) = ( 0.0000000 0.6806677 0.6235693), wk = 0.0030581 k( 213) = ( 0.0000000 0.6806677 0.6235693), wk = 0.0030581 k( 214) = ( 0.0065790 0.6656345 0.6399790), wk = 0.0030581 k( 215) = ( 0.0131579 0.6506014 0.6563887), wk = 0.0030581 k( 216) = ( 0.0197368 0.6355682 0.6727984), wk = 0.0030581 k( 217) = ( 0.0263158 0.6205350 0.6892081), wk = 0.0030581 k( 218) = ( 0.0328947 0.6055018 0.7056178), wk = 0.0030581 k( 219) = ( 0.0394737 0.5904687 0.7220275), wk = 0.0030581 k( 220) = ( 0.0460526 0.5754355 0.7384373), wk = 0.0030581 k( 221) = ( 0.0526316 0.5604023 0.7548470), wk = 0.0030581 k( 222) = ( 0.0592105 0.5453692 0.7712567), wk = 0.0030581 k( 223) = ( 0.0657895 0.5303360 0.7876664), wk = 0.0030581 k( 224) = ( 0.0723684 0.5153028 0.8040761), wk = 0.0030581 k( 225) = ( 0.0789474 0.5002696 0.8204859), wk = 0.0030581 k( 226) = ( 0.0855263 0.4852365 0.8368956), wk = 0.0030581 k( 227) = ( 0.0921053 0.4702033 0.8533053), wk = 0.0030581 k( 228) = ( 0.0986842 0.4551701 0.8697150), wk = 0.0030581 k( 229) = ( 0.1052632 0.4401370 0.8861247), wk = 0.0030581 k( 230) = ( 0.1118421 0.4251038 0.9025345), wk = 0.0030581 k( 231) = ( 0.1184210 0.4100706 0.9189442), wk = 0.0030581 k( 232) = ( 0.1250000 0.3950374 0.9353539), wk = 0.0030581 k( 233) = ( 0.1315790 0.3800043 0.9517636), wk = 0.0030581 k( 234) = ( 0.1381579 0.3649711 0.9681733), wk = 0.0030581 k( 235) = ( 0.1447368 0.3499379 0.9845830), wk = 0.0030581 k( 236) = ( 0.1513158 0.3349048 1.0009927), wk = 0.0030581 k( 237) = ( 0.1578947 0.3198716 1.0174025), wk = 0.0030581 k( 238) = ( 0.1644737 0.3048384 1.0338122), wk = 0.0030581 k( 239) = ( 0.1710526 0.2898052 1.0502219), wk = 0.0030581 k( 240) = ( 0.1776316 0.2747721 1.0666316), wk = 0.0030581 k( 241) = ( 0.1842105 0.2597389 1.0830413), wk = 0.0030581 k( 242) = ( 0.1907895 0.2447057 1.0994510), wk = 0.0030581 k( 243) = ( 0.1973684 0.2296726 1.1158608), wk = 0.0030581 k( 244) = ( 0.2039474 0.2146394 1.1322705), wk = 0.0030581 k( 245) = ( 0.2105263 0.1996062 1.1486802), wk = 0.0030581 k( 246) = ( 0.2171053 0.1845730 1.1650899), wk = 0.0030581 k( 247) = ( 0.2236842 0.1695399 1.1814996), wk = 0.0030581 k( 248) = ( 0.2302632 0.1545067 1.1979094), wk = 0.0030581 k( 249) = ( 0.2368421 0.1394735 1.2143191), wk = 0.0030581 k( 250) = ( 0.2434210 0.1244403 1.2307288), wk = 0.0030581 k( 251) = ( 0.2500000 0.1094072 1.2471385), wk = 0.0030581 k( 252) = ( 0.2500000 0.1094072 1.2471385), wk = 0.0030581 k( 253) = ( 0.2692308 0.1178231 1.2379520), wk = 0.0030581 k( 254) = ( 0.2884615 0.1262390 1.2287654), wk = 0.0030581 k( 255) = ( 0.3076923 0.1346550 1.2195788), wk = 0.0030581 k( 256) = ( 0.3269231 0.1430709 1.2103923), wk = 0.0030581 k( 257) = ( 0.3461538 0.1514869 1.2012057), wk = 0.0030581 k( 258) = ( 0.3653846 0.1599028 1.1920191), wk = 0.0030581 k( 259) = ( 0.3846154 0.1683187 1.1828326), wk = 0.0030581 k( 260) = ( 0.4038462 0.1767347 1.1736460), wk = 0.0030581 k( 261) = ( 0.4230769 0.1851506 1.1644595), wk = 0.0030581 k( 262) = ( 0.4423077 0.1935665 1.1552729), wk = 0.0030581 k( 263) = ( 0.4615385 0.2019825 1.1460863), wk = 0.0030581 k( 264) = ( 0.4807692 0.2103984 1.1368998), wk = 0.0030581 k( 265) = ( 0.5000000 0.2188143 1.1277132), wk = 0.0030581 k( 266) = ( 0.5000000 0.2188143 1.1277132), wk = 0.0030581 k( 267) = ( 0.5000000 0.2188143 1.1042192), wk = 0.0030581 k( 268) = ( 0.5000000 0.2188143 1.0807252), wk = 0.0030581 k( 269) = ( 0.5000000 0.2188143 1.0572312), wk = 0.0030581 k( 270) = ( 0.5000000 0.2188143 1.0337371), wk = 0.0030581 k( 271) = ( 0.5000000 0.2188143 1.0102431), wk = 0.0030581 k( 272) = ( 0.5000000 0.2188143 0.9867491), wk = 0.0030581 k( 273) = ( 0.5000000 0.2188143 0.9632551), wk = 0.0030581 k( 274) = ( 0.5000000 0.2188143 0.9397610), wk = 0.0030581 k( 275) = ( 0.5000000 0.2188143 0.9162670), wk = 0.0030581 k( 276) = ( 0.5000000 0.2188143 0.8927730), wk = 0.0030581 k( 277) = ( 0.5000000 0.2188143 0.8692790), wk = 0.0030581 k( 278) = ( 0.5000000 0.2188143 0.8457849), wk = 0.0030581 k( 279) = ( 0.5000000 0.2188143 0.8222909), wk = 0.0030581 k( 280) = ( 0.5000000 0.2188143 0.7987969), wk = 0.0030581 k( 281) = ( 0.5000000 0.2188143 0.7753029), wk = 0.0030581 k( 282) = ( 0.5000000 0.2188143 0.7518088), wk = 0.0030581 k( 283) = ( 0.5000000 0.2188143 0.7283148), wk = 0.0030581 k( 284) = ( 0.5000000 0.2188143 0.7048208), wk = 0.0030581 k( 285) = ( 0.5000000 0.2188143 0.6813267), wk = 0.0030581 k( 286) = ( 0.5000000 0.2188143 0.6578327), wk = 0.0030581 k( 287) = ( 0.5000000 0.2188143 0.6343387), wk = 0.0030581 k( 288) = ( 0.5000000 0.2188143 0.6108447), wk = 0.0030581 k( 289) = ( 0.5000000 0.2188143 0.5873506), wk = 0.0030581 k( 290) = ( 0.5000000 0.2188143 0.5638566), wk = 0.0030581 k( 291) = ( 0.5000000 0.2188143 0.5403626), wk = 0.0030581 k( 292) = ( 0.5000000 0.2188143 0.5168686), wk = 0.0030581 k( 293) = ( 0.5000000 0.2188143 0.4933745), wk = 0.0030581 k( 294) = ( 0.5000000 0.2188143 0.4698805), wk = 0.0030581 k( 295) = ( 0.5000000 0.2188143 0.4463865), wk = 0.0030581 k( 296) = ( 0.5000000 0.2188143 0.4228925), wk = 0.0030581 k( 297) = ( 0.5000000 0.2188143 0.3993984), wk = 0.0030581 k( 298) = ( 0.5000000 0.2188143 0.3759044), wk = 0.0030581 k( 299) = ( 0.5000000 0.2188143 0.3524104), wk = 0.0030581 k( 300) = ( 0.5000000 0.2188143 0.3289164), wk = 0.0030581 k( 301) = ( 0.5000000 0.2188143 0.3054223), wk = 0.0030581 k( 302) = ( 0.5000000 0.2188143 0.2819283), wk = 0.0030581 k( 303) = ( 0.5000000 0.2188143 0.2584343), wk = 0.0030581 k( 304) = ( 0.5000000 0.2188143 0.2349403), wk = 0.0030581 k( 305) = ( 0.5000000 0.2188143 0.2114462), wk = 0.0030581 k( 306) = ( 0.5000000 0.2188143 0.1879522), wk = 0.0030581 k( 307) = ( 0.5000000 0.2188143 0.1644582), wk = 0.0030581 k( 308) = ( 0.5000000 0.2188143 0.1409642), wk = 0.0030581 k( 309) = ( 0.5000000 0.2188143 0.1174701), wk = 0.0030581 k( 310) = ( 0.5000000 0.2188143 0.0939761), wk = 0.0030581 k( 311) = ( 0.5000000 0.2188143 0.0704821), wk = 0.0030581 k( 312) = ( 0.5000000 0.2188143 0.0469881), wk = 0.0030581 k( 313) = ( 0.5000000 0.2188143 0.0234940), wk = 0.0030581 k( 314) = ( 0.5000000 0.2188143 0.0000000), wk = 0.0030581 k( 315) = ( 0.0000000 0.0000000 1.2471385), wk = 0.0030581 k( 316) = ( 0.0208333 0.0091173 1.2471385), wk = 0.0030581 k( 317) = ( 0.0416667 0.0182345 1.2471385), wk = 0.0030581 k( 318) = ( 0.0625000 0.0273518 1.2471385), wk = 0.0030581 k( 319) = ( 0.0833333 0.0364691 1.2471385), wk = 0.0030581 k( 320) = ( 0.1041667 0.0455863 1.2471385), wk = 0.0030581 k( 321) = ( 0.1250000 0.0547036 1.2471385), wk = 0.0030581 k( 322) = ( 0.1458333 0.0638208 1.2471385), wk = 0.0030581 k( 323) = ( 0.1666667 0.0729381 1.2471385), wk = 0.0030581 k( 324) = ( 0.1875000 0.0820554 1.2471385), wk = 0.0030581 k( 325) = ( 0.2083333 0.0911726 1.2471385), wk = 0.0030581 k( 326) = ( 0.2291667 0.1002899 1.2471385), wk = 0.0030581 k( 327) = ( 0.2500000 0.1094072 1.2471385), wk = 0.0030581 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 2) = ( 0.0000000 0.0000000 0.0094340), wk = 0.0030581 k( 3) = ( 0.0000000 0.0000000 0.0188679), wk = 0.0030581 k( 4) = ( 0.0000000 0.0000000 0.0283019), wk = 0.0030581 k( 5) = ( 0.0000000 0.0000000 0.0377359), wk = 0.0030581 k( 6) = ( 0.0000000 0.0000000 0.0471698), wk = 0.0030581 k( 7) = ( 0.0000000 0.0000000 0.0566038), wk = 0.0030581 k( 8) = ( 0.0000000 0.0000000 0.0660377), wk = 0.0030581 k( 9) = ( 0.0000000 0.0000000 0.0754717), wk = 0.0030581 k( 10) = ( 0.0000000 0.0000000 0.0849057), wk = 0.0030581 k( 11) = ( 0.0000000 0.0000000 0.0943396), wk = 0.0030581 k( 12) = ( 0.0000000 0.0000000 0.1037736), wk = 0.0030581 k( 13) = ( 0.0000000 0.0000000 0.1132076), wk = 0.0030581 k( 14) = ( 0.0000000 0.0000000 0.1226415), wk = 0.0030581 k( 15) = ( 0.0000000 0.0000000 0.1320755), wk = 0.0030581 k( 16) = ( 0.0000000 0.0000000 0.1415094), wk = 0.0030581 k( 17) = ( 0.0000000 0.0000000 0.1509434), wk = 0.0030581 k( 18) = ( 0.0000000 0.0000000 0.1603774), wk = 0.0030581 k( 19) = ( 0.0000000 0.0000000 0.1698113), wk = 0.0030581 k( 20) = ( 0.0000000 0.0000000 0.1792453), wk = 0.0030581 k( 21) = ( 0.0000000 0.0000000 0.1886792), wk = 0.0030581 k( 22) = ( 0.0000000 0.0000000 0.1981132), wk = 0.0030581 k( 23) = ( 0.0000000 0.0000000 0.2075472), wk = 0.0030581 k( 24) = ( 0.0000000 0.0000000 0.2169811), wk = 0.0030581 k( 25) = ( 0.0000000 0.0000000 0.2264151), wk = 0.0030581 k( 26) = ( 0.0000000 0.0000000 0.2358491), wk = 0.0030581 k( 27) = ( 0.0000000 0.0000000 0.2452830), wk = 0.0030581 k( 28) = ( 0.0000000 0.0000000 0.2547170), wk = 0.0030581 k( 29) = ( 0.0000000 0.0000000 0.2641509), wk = 0.0030581 k( 30) = ( 0.0000000 0.0000000 0.2735849), wk = 0.0030581 k( 31) = ( 0.0000000 0.0000000 0.2830189), wk = 0.0030581 k( 32) = ( 0.0000000 0.0000000 0.2924528), wk = 0.0030581 k( 33) = ( 0.0000000 0.0000000 0.3018868), wk = 0.0030581 k( 34) = ( 0.0000000 0.0000000 0.3113208), wk = 0.0030581 k( 35) = ( 0.0000000 0.0000000 0.3207547), wk = 0.0030581 k( 36) = ( 0.0000000 0.0000000 0.3301887), wk = 0.0030581 k( 37) = ( 0.0000000 0.0000000 0.3396226), wk = 0.0030581 k( 38) = ( 0.0000000 0.0000000 0.3490566), wk = 0.0030581 k( 39) = ( 0.0000000 0.0000000 0.3584906), wk = 0.0030581 k( 40) = ( 0.0000000 0.0000000 0.3679245), wk = 0.0030581 k( 41) = ( 0.0000000 0.0000000 0.3773585), wk = 0.0030581 k( 42) = ( 0.0000000 0.0000000 0.3867925), wk = 0.0030581 k( 43) = ( 0.0000000 0.0000000 0.3962264), wk = 0.0030581 k( 44) = ( 0.0000000 0.0000000 0.4056604), wk = 0.0030581 k( 45) = ( 0.0000000 0.0000000 0.4150943), wk = 0.0030581 k( 46) = ( 0.0000000 0.0000000 0.4245283), wk = 0.0030581 k( 47) = ( 0.0000000 0.0000000 0.4339623), wk = 0.0030581 k( 48) = ( 0.0000000 0.0000000 0.4433962), wk = 0.0030581 k( 49) = ( 0.0000000 0.0000000 0.4528302), wk = 0.0030581 k( 50) = ( 0.0000000 0.0000000 0.4622642), wk = 0.0030581 k( 51) = ( 0.0000000 0.0000000 0.4716981), wk = 0.0030581 k( 52) = ( 0.0000000 0.0000000 0.4811321), wk = 0.0030581 k( 53) = ( 0.0000000 0.0000000 0.4905660), wk = 0.0030581 k( 54) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030581 k( 55) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030581 k( 56) = ( -0.0079799 0.0079799 0.5000000), wk = 0.0030581 k( 57) = ( -0.0159599 0.0159599 0.5000000), wk = 0.0030581 k( 58) = ( -0.0239399 0.0239399 0.5000000), wk = 0.0030581 k( 59) = ( -0.0319198 0.0319198 0.5000000), wk = 0.0030581 k( 60) = ( -0.0398998 0.0398998 0.5000000), wk = 0.0030581 k( 61) = ( -0.0478797 0.0478797 0.5000000), wk = 0.0030581 k( 62) = ( -0.0478797 0.0478797 0.5000000), wk = 0.0030581 k( 63) = ( -0.0545285 0.0545285 0.4933512), wk = 0.0030581 k( 64) = ( -0.0611774 0.0611774 0.4867023), wk = 0.0030581 k( 65) = ( -0.0678262 0.0678262 0.4800535), wk = 0.0030581 k( 66) = ( -0.0744750 0.0744750 0.4734047), wk = 0.0030581 k( 67) = ( -0.0811238 0.0811239 0.4667559), wk = 0.0030581 k( 68) = ( -0.0877727 0.0877727 0.4601070), wk = 0.0030581 k( 69) = ( -0.0944215 0.0944215 0.4534582), wk = 0.0030581 k( 70) = ( -0.1010703 0.1010703 0.4468094), wk = 0.0030581 k( 71) = ( -0.1077192 0.1077192 0.4401605), wk = 0.0030581 k( 72) = ( -0.1143680 0.1143680 0.4335117), wk = 0.0030581 k( 73) = ( -0.1210168 0.1210168 0.4268629), wk = 0.0030581 k( 74) = ( -0.1276656 0.1276656 0.4202141), wk = 0.0030581 k( 75) = ( -0.1343145 0.1343145 0.4135652), wk = 0.0030581 k( 76) = ( -0.1409633 0.1409633 0.4069164), wk = 0.0030581 k( 77) = ( -0.1476121 0.1476121 0.4002676), wk = 0.0030581 k( 78) = ( -0.1542610 0.1542610 0.3936188), wk = 0.0030581 k( 79) = ( -0.1609098 0.1609098 0.3869699), wk = 0.0030581 k( 80) = ( -0.1675586 0.1675586 0.3803211), wk = 0.0030581 k( 81) = ( -0.1742074 0.1742074 0.3736723), wk = 0.0030581 k( 82) = ( -0.1808563 0.1808563 0.3670234), wk = 0.0030581 k( 83) = ( -0.1875051 0.1875051 0.3603746), wk = 0.0030581 k( 84) = ( -0.1941539 0.1941539 0.3537258), wk = 0.0030581 k( 85) = ( -0.2008028 0.2008028 0.3470770), wk = 0.0030581 k( 86) = ( -0.2074516 0.2074516 0.3404281), wk = 0.0030581 k( 87) = ( -0.2141004 0.2141004 0.3337793), wk = 0.0030581 k( 88) = ( -0.2207492 0.2207492 0.3271305), wk = 0.0030581 k( 89) = ( -0.2273981 0.2273981 0.3204817), wk = 0.0030581 k( 90) = ( -0.2340469 0.2340469 0.3138328), wk = 0.0030581 k( 91) = ( -0.2406957 0.2406957 0.3071840), wk = 0.0030581 k( 92) = ( -0.2473445 0.2473446 0.3005352), wk = 0.0030581 k( 93) = ( -0.2539934 0.2539934 0.2938863), wk = 0.0030581 k( 94) = ( -0.2606422 0.2606422 0.2872375), wk = 0.0030581 k( 95) = ( -0.2672910 0.2672910 0.2805887), wk = 0.0030581 k( 96) = ( -0.2739399 0.2739399 0.2739399), wk = 0.0030581 k( 97) = ( -0.2739399 0.2739399 0.2739399), wk = 0.0030581 k( 98) = ( -0.2672584 0.2672584 0.2672584), wk = 0.0030581 k( 99) = ( -0.2605769 0.2605769 0.2605769), wk = 0.0030581 k( 100) = ( -0.2538955 0.2538955 0.2538955), wk = 0.0030581 k( 101) = ( -0.2472140 0.2472140 0.2472140), wk = 0.0030581 k( 102) = ( -0.2405326 0.2405326 0.2405326), wk = 0.0030581 k( 103) = ( -0.2338511 0.2338511 0.2338511), wk = 0.0030581 k( 104) = ( -0.2271696 0.2271696 0.2271696), wk = 0.0030581 k( 105) = ( -0.2204882 0.2204882 0.2204882), wk = 0.0030581 k( 106) = ( -0.2138067 0.2138067 0.2138067), wk = 0.0030581 k( 107) = ( -0.2071253 0.2071253 0.2071253), wk = 0.0030581 k( 108) = ( -0.2004438 0.2004438 0.2004438), wk = 0.0030581 k( 109) = ( -0.1937623 0.1937623 0.1937623), wk = 0.0030581 k( 110) = ( -0.1870809 0.1870809 0.1870809), wk = 0.0030581 k( 111) = ( -0.1803994 0.1803994 0.1803994), wk = 0.0030581 k( 112) = ( -0.1737180 0.1737180 0.1737180), wk = 0.0030581 k( 113) = ( -0.1670365 0.1670365 0.1670365), wk = 0.0030581 k( 114) = ( -0.1603550 0.1603550 0.1603550), wk = 0.0030581 k( 115) = ( -0.1536736 0.1536736 0.1536736), wk = 0.0030581 k( 116) = ( -0.1469921 0.1469921 0.1469921), wk = 0.0030581 k( 117) = ( -0.1403107 0.1403107 0.1403107), wk = 0.0030581 k( 118) = ( -0.1336292 0.1336292 0.1336292), wk = 0.0030581 k( 119) = ( -0.1269477 0.1269477 0.1269477), wk = 0.0030581 k( 120) = ( -0.1202663 0.1202663 0.1202663), wk = 0.0030581 k( 121) = ( -0.1135848 0.1135848 0.1135848), wk = 0.0030581 k( 122) = ( -0.1069034 0.1069034 0.1069034), wk = 0.0030581 k( 123) = ( -0.1002219 0.1002219 0.1002219), wk = 0.0030581 k( 124) = ( -0.0935404 0.0935404 0.0935404), wk = 0.0030581 k( 125) = ( -0.0868590 0.0868590 0.0868590), wk = 0.0030581 k( 126) = ( -0.0801775 0.0801775 0.0801775), wk = 0.0030581 k( 127) = ( -0.0734961 0.0734961 0.0734961), wk = 0.0030581 k( 128) = ( -0.0668146 0.0668146 0.0668146), wk = 0.0030581 k( 129) = ( -0.0601331 0.0601331 0.0601331), wk = 0.0030581 k( 130) = ( -0.0534517 0.0534517 0.0534517), wk = 0.0030581 k( 131) = ( -0.0467702 0.0467702 0.0467702), wk = 0.0030581 k( 132) = ( -0.0400888 0.0400888 0.0400888), wk = 0.0030581 k( 133) = ( -0.0334073 0.0334073 0.0334073), wk = 0.0030581 k( 134) = ( -0.0267258 0.0267258 0.0267258), wk = 0.0030581 k( 135) = ( -0.0200444 0.0200444 0.0200444), wk = 0.0030581 k( 136) = ( -0.0133629 0.0133629 0.0133629), wk = 0.0030581 k( 137) = ( -0.0066815 0.0066815 0.0066815), wk = 0.0030581 k( 138) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 140) = ( 0.0208333 0.0208333 -0.0208333), wk = 0.0030581 k( 141) = ( 0.0416667 0.0416667 -0.0416667), wk = 0.0030581 k( 142) = ( 0.0625000 0.0625000 -0.0625000), wk = 0.0030581 k( 143) = ( 0.0833333 0.0833333 -0.0833333), wk = 0.0030581 k( 144) = ( 0.1041667 0.1041667 -0.1041667), wk = 0.0030581 k( 145) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0030581 k( 146) = ( 0.1458333 0.1458333 -0.1458333), wk = 0.0030581 k( 147) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0030581 k( 148) = ( 0.1875000 0.1875000 -0.1875000), wk = 0.0030581 k( 149) = ( 0.2083333 0.2083333 -0.2083333), wk = 0.0030581 k( 150) = ( 0.2291667 0.2291667 -0.2291667), wk = 0.0030581 k( 151) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0030581 k( 152) = ( 0.2708333 0.2708333 -0.2708333), wk = 0.0030581 k( 153) = ( 0.2916667 0.2916667 -0.2916667), wk = 0.0030581 k( 154) = ( 0.3125000 0.3125000 -0.3125000), wk = 0.0030581 k( 155) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0030581 k( 156) = ( 0.3541667 0.3541667 -0.3541667), wk = 0.0030581 k( 157) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0030581 k( 158) = ( 0.3958333 0.3958333 -0.3958333), wk = 0.0030581 k( 159) = ( 0.4166667 0.4166667 -0.4166667), wk = 0.0030581 k( 160) = ( 0.4375000 0.4375000 -0.4375000), wk = 0.0030581 k( 161) = ( 0.4583333 0.4583333 -0.4583333), wk = 0.0030581 k( 162) = ( 0.4791667 0.4791667 -0.4791667), wk = 0.0030581 k( 163) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030581 k( 164) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030581 k( 165) = ( 0.4933512 0.5066488 -0.4933512), wk = 0.0030581 k( 166) = ( 0.4867023 0.5132977 -0.4867023), wk = 0.0030581 k( 167) = ( 0.4800535 0.5199465 -0.4800535), wk = 0.0030581 k( 168) = ( 0.4734047 0.5265953 -0.4734047), wk = 0.0030581 k( 169) = ( 0.4667559 0.5332441 -0.4667559), wk = 0.0030581 k( 170) = ( 0.4601070 0.5398930 -0.4601070), wk = 0.0030581 k( 171) = ( 0.4534582 0.5465418 -0.4534582), wk = 0.0030581 k( 172) = ( 0.4468094 0.5531906 -0.4468094), wk = 0.0030581 k( 173) = ( 0.4401605 0.5598395 -0.4401606), wk = 0.0030581 k( 174) = ( 0.4335117 0.5664883 -0.4335117), wk = 0.0030581 k( 175) = ( 0.4268629 0.5731371 -0.4268629), wk = 0.0030581 k( 176) = ( 0.4202141 0.5797859 -0.4202141), wk = 0.0030581 k( 177) = ( 0.4135652 0.5864348 -0.4135652), wk = 0.0030581 k( 178) = ( 0.4069164 0.5930836 -0.4069164), wk = 0.0030581 k( 179) = ( 0.4002676 0.5997324 -0.4002676), wk = 0.0030581 k( 180) = ( 0.3936188 0.6063812 -0.3936188), wk = 0.0030581 k( 181) = ( 0.3869699 0.6130301 -0.3869699), wk = 0.0030581 k( 182) = ( 0.3803211 0.6196789 -0.3803211), wk = 0.0030581 k( 183) = ( 0.3736723 0.6263277 -0.3736723), wk = 0.0030581 k( 184) = ( 0.3670234 0.6329765 -0.3670234), wk = 0.0030581 k( 185) = ( 0.3603746 0.6396254 -0.3603746), wk = 0.0030581 k( 186) = ( 0.3537258 0.6462742 -0.3537258), wk = 0.0030581 k( 187) = ( 0.3470770 0.6529230 -0.3470770), wk = 0.0030581 k( 188) = ( 0.3404281 0.6595719 -0.3404281), wk = 0.0030581 k( 189) = ( 0.3337793 0.6662207 -0.3337793), wk = 0.0030581 k( 190) = ( 0.3271305 0.6728695 -0.3271305), wk = 0.0030581 k( 191) = ( 0.3204817 0.6795184 -0.3204817), wk = 0.0030581 k( 192) = ( 0.3138328 0.6861672 -0.3138328), wk = 0.0030581 k( 193) = ( 0.3071840 0.6928160 -0.3071840), wk = 0.0030581 k( 194) = ( 0.3005352 0.6994648 -0.3005352), wk = 0.0030581 k( 195) = ( 0.2938863 0.7061137 -0.2938863), wk = 0.0030581 k( 196) = ( 0.2872375 0.7127625 -0.2872375), wk = 0.0030581 k( 197) = ( 0.2805887 0.7194113 -0.2805887), wk = 0.0030581 k( 198) = ( 0.2739399 0.7260601 -0.2739399), wk = 0.0030581 k( 199) = ( 0.2739399 0.7260601 -0.2739399), wk = 0.0030581 k( 200) = ( 0.2528676 0.7086709 -0.2528676), wk = 0.0030581 k( 201) = ( 0.2317953 0.6912817 -0.2317953), wk = 0.0030581 k( 202) = ( 0.2107230 0.6738924 -0.2107230), wk = 0.0030581 k( 203) = ( 0.1896507 0.6565032 -0.1896507), wk = 0.0030581 k( 204) = ( 0.1685784 0.6391139 -0.1685784), wk = 0.0030581 k( 205) = ( 0.1475061 0.6217247 -0.1475061), wk = 0.0030581 k( 206) = ( 0.1264338 0.6043354 -0.1264338), wk = 0.0030581 k( 207) = ( 0.1053615 0.5869462 -0.1053615), wk = 0.0030581 k( 208) = ( 0.0842892 0.5695570 -0.0842892), wk = 0.0030581 k( 209) = ( 0.0632169 0.5521677 -0.0632169), wk = 0.0030581 k( 210) = ( 0.0421446 0.5347785 -0.0421446), wk = 0.0030581 k( 211) = ( 0.0210723 0.5173892 -0.0210723), wk = 0.0030581 k( 212) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030581 k( 213) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030581 k( 214) = ( 0.0065790 0.4934211 0.0065789), wk = 0.0030581 k( 215) = ( 0.0131579 0.4868421 0.0131579), wk = 0.0030581 k( 216) = ( 0.0197368 0.4802632 0.0197368), wk = 0.0030581 k( 217) = ( 0.0263158 0.4736842 0.0263158), wk = 0.0030581 k( 218) = ( 0.0328947 0.4671053 0.0328947), wk = 0.0030581 k( 219) = ( 0.0394737 0.4605263 0.0394737), wk = 0.0030581 k( 220) = ( 0.0460526 0.4539474 0.0460526), wk = 0.0030581 k( 221) = ( 0.0526316 0.4473684 0.0526316), wk = 0.0030581 k( 222) = ( 0.0592105 0.4407895 0.0592105), wk = 0.0030581 k( 223) = ( 0.0657895 0.4342105 0.0657895), wk = 0.0030581 k( 224) = ( 0.0723684 0.4276316 0.0723684), wk = 0.0030581 k( 225) = ( 0.0789474 0.4210526 0.0789474), wk = 0.0030581 k( 226) = ( 0.0855263 0.4144737 0.0855263), wk = 0.0030581 k( 227) = ( 0.0921053 0.4078947 0.0921053), wk = 0.0030581 k( 228) = ( 0.0986842 0.4013158 0.0986842), wk = 0.0030581 k( 229) = ( 0.1052632 0.3947368 0.1052632), wk = 0.0030581 k( 230) = ( 0.1118421 0.3881579 0.1118421), wk = 0.0030581 k( 231) = ( 0.1184210 0.3815790 0.1184211), wk = 0.0030581 k( 232) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0030581 k( 233) = ( 0.1315790 0.3684211 0.1315789), wk = 0.0030581 k( 234) = ( 0.1381579 0.3618421 0.1381579), wk = 0.0030581 k( 235) = ( 0.1447368 0.3552632 0.1447368), wk = 0.0030581 k( 236) = ( 0.1513158 0.3486842 0.1513158), wk = 0.0030581 k( 237) = ( 0.1578947 0.3421053 0.1578947), wk = 0.0030581 k( 238) = ( 0.1644737 0.3355263 0.1644737), wk = 0.0030581 k( 239) = ( 0.1710526 0.3289474 0.1710526), wk = 0.0030581 k( 240) = ( 0.1776316 0.3223684 0.1776316), wk = 0.0030581 k( 241) = ( 0.1842105 0.3157895 0.1842105), wk = 0.0030581 k( 242) = ( 0.1907895 0.3092105 0.1907895), wk = 0.0030581 k( 243) = ( 0.1973684 0.3026316 0.1973684), wk = 0.0030581 k( 244) = ( 0.2039474 0.2960526 0.2039474), wk = 0.0030581 k( 245) = ( 0.2105263 0.2894737 0.2105263), wk = 0.0030581 k( 246) = ( 0.2171053 0.2828947 0.2171053), wk = 0.0030581 k( 247) = ( 0.2236842 0.2763158 0.2236842), wk = 0.0030581 k( 248) = ( 0.2302632 0.2697368 0.2302632), wk = 0.0030581 k( 249) = ( 0.2368421 0.2631579 0.2368421), wk = 0.0030581 k( 250) = ( 0.2434210 0.2565790 0.2434210), wk = 0.0030581 k( 251) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030581 k( 252) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030581 k( 253) = ( 0.2692308 0.2692308 0.2270862), wk = 0.0030581 k( 254) = ( 0.2884615 0.2884615 0.2041724), wk = 0.0030581 k( 255) = ( 0.3076923 0.3076923 0.1812585), wk = 0.0030581 k( 256) = ( 0.3269231 0.3269231 0.1583447), wk = 0.0030581 k( 257) = ( 0.3461538 0.3461539 0.1354309), wk = 0.0030581 k( 258) = ( 0.3653846 0.3653846 0.1125170), wk = 0.0030581 k( 259) = ( 0.3846154 0.3846154 0.0896032), wk = 0.0030581 k( 260) = ( 0.4038462 0.4038462 0.0666894), wk = 0.0030581 k( 261) = ( 0.4230769 0.4230769 0.0437756), wk = 0.0030581 k( 262) = ( 0.4423077 0.4423077 0.0208618), wk = 0.0030581 k( 263) = ( 0.4615385 0.4615385 -0.0020521), wk = 0.0030581 k( 264) = ( 0.4807692 0.4807692 -0.0249659), wk = 0.0030581 k( 265) = ( 0.5000000 0.5000000 -0.0478797), wk = 0.0030581 k( 266) = ( 0.5000000 0.5000000 -0.0478797), wk = 0.0030581 k( 267) = ( 0.5000000 0.5000000 -0.0572989), wk = 0.0030581 k( 268) = ( 0.5000000 0.5000000 -0.0667181), wk = 0.0030581 k( 269) = ( 0.5000000 0.5000000 -0.0761372), wk = 0.0030581 k( 270) = ( 0.5000000 0.5000000 -0.0855564), wk = 0.0030581 k( 271) = ( 0.5000000 0.5000000 -0.0949756), wk = 0.0030581 k( 272) = ( 0.5000000 0.5000000 -0.1043948), wk = 0.0030581 k( 273) = ( 0.5000000 0.5000000 -0.1138139), wk = 0.0030581 k( 274) = ( 0.5000000 0.5000000 -0.1232331), wk = 0.0030581 k( 275) = ( 0.5000000 0.5000000 -0.1326523), wk = 0.0030581 k( 276) = ( 0.5000000 0.5000000 -0.1420714), wk = 0.0030581 k( 277) = ( 0.5000000 0.5000000 -0.1514906), wk = 0.0030581 k( 278) = ( 0.5000000 0.5000000 -0.1609098), wk = 0.0030581 k( 279) = ( 0.5000000 0.5000000 -0.1703290), wk = 0.0030581 k( 280) = ( 0.5000000 0.5000000 -0.1797481), wk = 0.0030581 k( 281) = ( 0.5000000 0.5000000 -0.1891673), wk = 0.0030581 k( 282) = ( 0.5000000 0.5000000 -0.1985865), wk = 0.0030581 k( 283) = ( 0.5000000 0.5000000 -0.2080057), wk = 0.0030581 k( 284) = ( 0.5000000 0.5000000 -0.2174248), wk = 0.0030581 k( 285) = ( 0.5000000 0.5000000 -0.2268440), wk = 0.0030581 k( 286) = ( 0.5000000 0.5000000 -0.2362632), wk = 0.0030581 k( 287) = ( 0.5000000 0.5000000 -0.2456823), wk = 0.0030581 k( 288) = ( 0.5000000 0.5000000 -0.2551015), wk = 0.0030581 k( 289) = ( 0.5000000 0.5000000 -0.2645207), wk = 0.0030581 k( 290) = ( 0.5000000 0.5000000 -0.2739399), wk = 0.0030581 k( 291) = ( 0.5000000 0.5000000 -0.2833590), wk = 0.0030581 k( 292) = ( 0.5000000 0.5000000 -0.2927782), wk = 0.0030581 k( 293) = ( 0.5000000 0.5000000 -0.3021974), wk = 0.0030581 k( 294) = ( 0.5000000 0.5000000 -0.3116166), wk = 0.0030581 k( 295) = ( 0.5000000 0.5000000 -0.3210357), wk = 0.0030581 k( 296) = ( 0.5000000 0.5000000 -0.3304549), wk = 0.0030581 k( 297) = ( 0.5000000 0.5000000 -0.3398741), wk = 0.0030581 k( 298) = ( 0.5000000 0.5000000 -0.3492932), wk = 0.0030581 k( 299) = ( 0.5000000 0.5000000 -0.3587124), wk = 0.0030581 k( 300) = ( 0.5000000 0.5000000 -0.3681316), wk = 0.0030581 k( 301) = ( 0.5000000 0.5000000 -0.3775508), wk = 0.0030581 k( 302) = ( 0.5000000 0.5000000 -0.3869699), wk = 0.0030581 k( 303) = ( 0.5000000 0.5000000 -0.3963891), wk = 0.0030581 k( 304) = ( 0.5000000 0.5000000 -0.4058083), wk = 0.0030581 k( 305) = ( 0.5000000 0.5000000 -0.4152275), wk = 0.0030581 k( 306) = ( 0.5000000 0.5000000 -0.4246466), wk = 0.0030581 k( 307) = ( 0.5000000 0.5000000 -0.4340658), wk = 0.0030581 k( 308) = ( 0.5000000 0.5000000 -0.4434850), wk = 0.0030581 k( 309) = ( 0.5000000 0.5000000 -0.4529041), wk = 0.0030581 k( 310) = ( 0.5000000 0.5000000 -0.4623233), wk = 0.0030581 k( 311) = ( 0.5000000 0.5000000 -0.4717425), wk = 0.0030581 k( 312) = ( 0.5000000 0.5000000 -0.4811617), wk = 0.0030581 k( 313) = ( 0.5000000 0.5000000 -0.4905808), wk = 0.0030581 k( 314) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030581 k( 315) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030581 k( 316) = ( 0.0208333 0.0208333 0.4791667), wk = 0.0030581 k( 317) = ( 0.0416667 0.0416667 0.4583333), wk = 0.0030581 k( 318) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0030581 k( 319) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0030581 k( 320) = ( 0.1041667 0.1041667 0.3958333), wk = 0.0030581 k( 321) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0030581 k( 322) = ( 0.1458333 0.1458333 0.3541667), wk = 0.0030581 k( 323) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0030581 k( 324) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0030581 k( 325) = ( 0.2083333 0.2083333 0.2916667), wk = 0.0030581 k( 326) = ( 0.2291667 0.2291667 0.2708333), wk = 0.0030581 k( 327) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030581 Dense grid: 79765 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 38713 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 288, 58) NL pseudopotentials 0.31 Mb ( 144, 142) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.02 Mb ( 2217) G-vector shells 0.01 Mb ( 1018) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.02 Mb ( 288, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.25 Mb ( 142, 2, 58) The potential is recalculated from file : ./Ba2ZrO4.save/charge-density.dat Starting wfc are 70 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.5 secs Computing kpt #: 2 total cpu time spent up to now is 5.0 secs Computing kpt #: 3 total cpu time spent up to now is 6.3 secs Computing kpt #: 4 total cpu time spent up to now is 7.8 secs Computing kpt #: 5 total cpu time spent up to now is 9.2 secs Computing kpt #: 6 total cpu time spent up to now is 10.7 secs Computing kpt #: 7 total cpu time spent up to now is 12.2 secs Computing kpt #: 8 total cpu time spent up to now is 13.6 secs Computing kpt #: 9 total cpu time spent up to now is 15.0 secs Computing kpt #: 10 total cpu time spent up to now is 16.3 secs Computing kpt #: 11 total cpu time spent up to now is 17.6 secs Computing kpt #: 12 total cpu time spent up to now is 18.9 secs Computing kpt #: 13 total cpu time spent up to now is 20.1 secs Computing kpt #: 14 total cpu time spent up to now is 21.4 secs Computing kpt #: 15 total cpu time spent up to now is 22.7 secs Computing kpt #: 16 total cpu time spent up to now is 24.0 secs Computing kpt #: 17 total cpu time spent up to now is 25.3 secs Computing kpt #: 18 total cpu time spent up to now is 26.5 secs Computing kpt #: 19 total cpu time spent up to now is 27.8 secs Computing kpt #: 20 total cpu time spent up to now is 29.3 secs Computing kpt #: 21 total cpu time spent up to now is 30.7 secs Computing kpt #: 22 total cpu time spent up to now is 32.0 secs Computing kpt #: 23 total cpu time spent up to now is 33.3 secs Computing kpt #: 24 total cpu time spent up to now is 34.5 secs Computing kpt #: 25 total cpu time spent up to now is 35.9 secs Computing kpt #: 26 total cpu time spent up to now is 37.3 secs Computing kpt #: 27 total cpu time spent up to now is 38.7 secs Computing kpt #: 28 total cpu time spent up to now is 40.2 secs Computing kpt #: 29 total cpu time spent up to now is 41.7 secs Computing kpt #: 30 total cpu time spent up to now is 43.3 secs Computing kpt #: 31 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 45.8 secs Computing kpt #: 32 total cpu time spent up to now is 48.1 secs Computing kpt #: 33 total cpu time spent up to now is 50.3 secs Computing kpt #: 34 total cpu time spent up to now is 51.9 secs Computing kpt #: 35 total cpu time spent up to now is 53.4 secs Computing kpt #: 36 total cpu time spent up to now is 54.9 secs Computing kpt #: 37 total cpu time spent up to now is 56.4 secs Computing kpt #: 38 total cpu time spent up to now is 57.8 secs Computing kpt #: 39 total cpu time spent up to now is 59.3 secs Computing kpt #: 40 total cpu time spent up to now is 60.7 secs Computing kpt #: 41 total cpu time spent up to now is 62.1 secs Computing kpt #: 42 total cpu time spent up to now is 63.7 secs Computing kpt #: 43 total cpu time spent up to now is 64.9 secs Computing kpt #: 44 total cpu time spent up to now is 66.4 secs Computing kpt #: 45 total cpu time spent up to now is 67.5 secs Computing kpt #: 46 total cpu time spent up to now is 68.7 secs Computing kpt #: 47 total cpu time spent up to now is 69.8 secs Computing kpt #: 48 total cpu time spent up to now is 71.3 secs Computing kpt #: 49 total cpu time spent up to now is 72.5 secs Computing kpt #: 50 total cpu time spent up to now is 73.7 secs Computing kpt #: 51 total cpu time spent up to now is 76.0 secs Computing kpt #: 52 total cpu time spent up to now is 77.6 secs Computing kpt #: 53 total cpu time spent up to now is 79.4 secs Computing kpt #: 54 total cpu time spent up to now is 80.8 secs Computing kpt #: 55 total cpu time spent up to now is 82.2 secs Computing kpt #: 56 total cpu time spent up to now is 83.6 secs Computing kpt #: 57 total cpu time spent up to now is 85.1 secs Computing kpt #: 58 total cpu time spent up to now is 86.6 secs Computing kpt #: 59 total cpu time spent up to now is 88.2 secs Computing kpt #: 60 total cpu time spent up to now is 89.8 secs Computing kpt #: 61 total cpu time spent up to now is 91.5 secs Computing kpt #: 62 total cpu time spent up to now is 93.1 secs Computing kpt #: 63 total cpu time spent up to now is 95.1 secs Computing kpt #: 64 total cpu time spent up to now is 96.6 secs Computing kpt #: 65 total cpu time spent up to now is 98.2 secs Computing kpt #: 66 total cpu time spent up to now is 99.6 secs Computing kpt #: 67 total cpu time spent up to now is 100.9 secs Computing kpt #: 68 total cpu time spent up to now is 102.3 secs Computing kpt #: 69 total cpu time spent up to now is 103.8 secs Computing kpt #: 70 total cpu time spent up to now is 105.3 secs Computing kpt #: 71 total cpu time spent up to now is 106.8 secs Computing kpt #: 72 total cpu time spent up to now is 108.3 secs Computing kpt #: 73 total cpu time spent up to now is 109.9 secs Computing kpt #: 74 total cpu time spent up to now is 111.5 secs Computing kpt #: 75 total cpu time spent up to now is 113.2 secs Computing kpt #: 76 total cpu time spent up to now is 115.4 secs Computing kpt #: 77 total cpu time spent up to now is 117.7 secs Computing kpt #: 78 total cpu time spent up to now is 119.6 secs Computing kpt #: 79 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 122.1 secs Computing kpt #: 80 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 124.7 secs Computing kpt #: 81 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 127.3 secs Computing kpt #: 82 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 129.8 secs Computing kpt #: 83 total cpu time spent up to now is 131.6 secs Computing kpt #: 84 total cpu time spent up to now is 133.2 secs Computing kpt #: 85 total cpu time spent up to now is 134.8 secs Computing kpt #: 86 total cpu time spent up to now is 136.4 secs Computing kpt #: 87 total cpu time spent up to now is 138.0 secs Computing kpt #: 88 total cpu time spent up to now is 139.6 secs Computing kpt #: 89 total cpu time spent up to now is 141.2 secs Computing kpt #: 90 total cpu time spent up to now is 142.8 secs Computing kpt #: 91 total cpu time spent up to now is 144.3 secs Computing kpt #: 92 total cpu time spent up to now is 145.9 secs Computing kpt #: 93 total cpu time spent up to now is 147.4 secs Computing kpt #: 94 total cpu time spent up to now is 148.9 secs Computing kpt #: 95 total cpu time spent up to now is 150.4 secs Computing kpt #: 96 total cpu time spent up to now is 151.9 secs Computing kpt #: 97 total cpu time spent up to now is 153.4 secs Computing kpt #: 98 total cpu time spent up to now is 155.1 secs Computing kpt #: 99 total cpu time spent up to now is 156.6 secs Computing kpt #: 100 total cpu time spent up to now is 158.2 secs Computing kpt #: 101 total cpu time spent up to now is 159.7 secs Computing kpt #: 102 total cpu time spent up to now is 161.4 secs Computing kpt #: 103 total cpu time spent up to now is 162.9 secs Computing kpt #: 104 total cpu time spent up to now is 164.6 secs Computing kpt #: 105 total cpu time spent up to now is 166.5 secs Computing kpt #: 106 total cpu time spent up to now is 168.3 secs Computing kpt #: 107 total cpu time spent up to now is 170.3 secs Computing kpt #: 108 total cpu time spent up to now is 171.9 secs Computing kpt #: 109 total cpu time spent up to now is 173.5 secs Computing kpt #: 110 total cpu time spent up to now is 175.1 secs Computing kpt #: 111 total cpu time spent up to now is 176.7 secs Computing kpt #: 112 total cpu time spent up to now is 178.2 secs Computing kpt #: 113 total cpu time spent up to now is 179.7 secs Computing kpt #: 114 total cpu time spent up to now is 181.3 secs Computing kpt #: 115 total cpu time spent up to now is 182.8 secs Computing kpt #: 116 total cpu time spent up to now is 184.3 secs Computing kpt #: 117 total cpu time spent up to now is 185.8 secs Computing kpt #: 118 total cpu time spent up to now is 187.3 secs Computing kpt #: 119 total cpu time spent up to now is 188.7 secs Computing kpt #: 120 total cpu time spent up to now is 190.2 secs Computing kpt #: 121 total cpu time spent up to now is 191.7 secs Computing kpt #: 122 total cpu time spent up to now is 193.2 secs Computing kpt #: 123 total cpu time spent up to now is 194.5 secs Computing kpt #: 124 total cpu time spent up to now is 195.8 secs Computing kpt #: 125 total cpu time spent up to now is 197.2 secs Computing kpt #: 126 total cpu time spent up to now is 198.5 secs Computing kpt #: 127 total cpu time spent up to now is 199.8 secs Computing kpt #: 128 total cpu time spent up to now is 201.1 secs Computing kpt #: 129 total cpu time spent up to now is 202.5 secs Computing kpt #: 130 total cpu time spent up to now is 203.8 secs Computing kpt #: 131 total cpu time spent up to now is 205.2 secs Computing kpt #: 132 total cpu time spent up to now is 206.7 secs Computing kpt #: 133 total cpu time spent up to now is 208.2 secs Computing kpt #: 134 total cpu time spent up to now is 209.6 secs Computing kpt #: 135 total cpu time spent up to now is 211.1 secs Computing kpt #: 136 total cpu time spent up to now is 212.4 secs Computing kpt #: 137 total cpu time spent up to now is 213.7 secs Computing kpt #: 138 total cpu time spent up to now is 214.9 secs Computing kpt #: 139 total cpu time spent up to now is 216.5 secs Computing kpt #: 140 total cpu time spent up to now is 217.9 secs Computing kpt #: 141 total cpu time spent up to now is 219.2 secs Computing kpt #: 142 total cpu time spent up to now is 220.5 secs Computing kpt #: 143 total cpu time spent up to now is 221.7 secs Computing kpt #: 144 total cpu time spent up to now is 222.9 secs Computing kpt #: 145 total cpu time spent up to now is 224.2 secs Computing kpt #: 146 total cpu time spent up to now is 225.4 secs Computing kpt #: 147 total cpu time spent up to now is 226.6 secs Computing kpt #: 148 total cpu time spent up to now is 227.8 secs Computing kpt #: 149 total cpu time spent up to now is 229.1 secs Computing kpt #: 150 total cpu time spent up to now is 230.3 secs Computing kpt #: 151 total cpu time spent up to now is 231.7 secs Computing kpt #: 152 total cpu time spent up to now is 232.9 secs Computing kpt #: 153 total cpu time spent up to now is 234.2 secs Computing kpt #: 154 total cpu time spent up to now is 235.5 secs Computing kpt #: 155 total cpu time spent up to now is 236.8 secs Computing kpt #: 156 total cpu time spent up to now is 238.1 secs Computing kpt #: 157 total cpu time spent up to now is 239.6 secs Computing kpt #: 158 total cpu time spent up to now is 241.0 secs Computing kpt #: 159 total cpu time spent up to now is 242.5 secs Computing kpt #: 160 total cpu time spent up to now is 244.0 secs Computing kpt #: 161 total cpu time spent up to now is 245.4 secs Computing kpt #: 162 total cpu time spent up to now is 247.0 secs Computing kpt #: 163 total cpu time spent up to now is 248.5 secs Computing kpt #: 164 total cpu time spent up to now is 250.1 secs Computing kpt #: 165 total cpu time spent up to now is 251.8 secs Computing kpt #: 166 total cpu time spent up to now is 253.3 secs Computing kpt #: 167 total cpu time spent up to now is 254.8 secs Computing kpt #: 168 total cpu time spent up to now is 256.2 secs Computing kpt #: 169 total cpu time spent up to now is 257.7 secs Computing kpt #: 170 total cpu time spent up to now is 259.4 secs Computing kpt #: 171 total cpu time spent up to now is 261.4 secs Computing kpt #: 172 total cpu time spent up to now is 262.9 secs Computing kpt #: 173 total cpu time spent up to now is 264.5 secs Computing kpt #: 174 total cpu time spent up to now is 266.1 secs Computing kpt #: 175 total cpu time spent up to now is 267.9 secs Computing kpt #: 176 total cpu time spent up to now is 269.6 secs Computing kpt #: 177 total cpu time spent up to now is 271.1 secs Computing kpt #: 178 total cpu time spent up to now is 272.7 secs Computing kpt #: 179 total cpu time spent up to now is 274.5 secs Computing kpt #: 180 total cpu time spent up to now is 276.0 secs Computing kpt #: 181 total cpu time spent up to now is 277.6 secs Computing kpt #: 182 total cpu time spent up to now is 279.1 secs Computing kpt #: 183 total cpu time spent up to now is 280.6 secs Computing kpt #: 184 total cpu time spent up to now is 282.0 secs Computing kpt #: 185 total cpu time spent up to now is 283.5 secs Computing kpt #: 186 total cpu time spent up to now is 285.0 secs Computing kpt #: 187 total cpu time spent up to now is 286.4 secs Computing kpt #: 188 total cpu time spent up to now is 287.9 secs Computing kpt #: 189 total cpu time spent up to now is 289.2 secs Computing kpt #: 190 total cpu time spent up to now is 290.5 secs Computing kpt #: 191 total cpu time spent up to now is 291.9 secs Computing kpt #: 192 total cpu time spent up to now is 293.3 secs Computing kpt #: 193 total cpu time spent up to now is 294.7 secs Computing kpt #: 194 total cpu time spent up to now is 296.2 secs Computing kpt #: 195 total cpu time spent up to now is 297.7 secs Computing kpt #: 196 total cpu time spent up to now is 299.1 secs Computing kpt #: 197 total cpu time spent up to now is 300.6 secs Computing kpt #: 198 total cpu time spent up to now is 302.1 secs Computing kpt #: 199 total cpu time spent up to now is 303.6 secs Computing kpt #: 200 total cpu time spent up to now is 305.1 secs Computing kpt #: 201 total cpu time spent up to now is 306.6 secs Computing kpt #: 202 total cpu time spent up to now is 308.2 secs Computing kpt #: 203 total cpu time spent up to now is 309.8 secs Computing kpt #: 204 total cpu time spent up to now is 311.4 secs Computing kpt #: 205 total cpu time spent up to now is 313.1 secs Computing kpt #: 206 total cpu time spent up to now is 314.9 secs Computing kpt #: 207 total cpu time spent up to now is 316.6 secs Computing kpt #: 208 total cpu time spent up to now is 318.2 secs Computing kpt #: 209 total cpu time spent up to now is 319.9 secs Computing kpt #: 210 total cpu time spent up to now is 321.7 secs Computing kpt #: 211 total cpu time spent up to now is 323.3 secs Computing kpt #: 212 total cpu time spent up to now is 325.0 secs Computing kpt #: 213 total cpu time spent up to now is 326.6 secs Computing kpt #: 214 total cpu time spent up to now is 328.3 secs Computing kpt #: 215 total cpu time spent up to now is 330.0 secs Computing kpt #: 216 total cpu time spent up to now is 331.6 secs Computing kpt #: 217 total cpu time spent up to now is 333.2 secs Computing kpt #: 218 total cpu time spent up to now is 334.9 secs Computing kpt #: 219 total cpu time spent up to now is 336.8 secs Computing kpt #: 220 total cpu time spent up to now is 338.5 secs Computing kpt #: 221 total cpu time spent up to now is 340.1 secs Computing kpt #: 222 total cpu time spent up to now is 342.0 secs Computing kpt #: 223 total cpu time spent up to now is 344.2 secs Computing kpt #: 224 total cpu time spent up to now is 345.8 secs Computing kpt #: 225 total cpu time spent up to now is 347.8 secs Computing kpt #: 226 total cpu time spent up to now is 350.0 secs Computing kpt #: 227 total cpu time spent up to now is 352.2 secs Computing kpt #: 228 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 354.8 secs Computing kpt #: 229 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 357.3 secs Computing kpt #: 230 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 359.9 secs Computing kpt #: 231 total cpu time spent up to now is 362.2 secs Computing kpt #: 232 total cpu time spent up to now is 364.0 secs Computing kpt #: 233 total cpu time spent up to now is 365.8 secs Computing kpt #: 234 total cpu time spent up to now is 367.4 secs Computing kpt #: 235 total cpu time spent up to now is 369.0 secs Computing kpt #: 236 total cpu time spent up to now is 370.8 secs Computing kpt #: 237 total cpu time spent up to now is 372.5 secs Computing kpt #: 238 total cpu time spent up to now is 374.1 secs Computing kpt #: 239 total cpu time spent up to now is 375.8 secs Computing kpt #: 240 total cpu time spent up to now is 377.3 secs Computing kpt #: 241 total cpu time spent up to now is 378.9 secs Computing kpt #: 242 total cpu time spent up to now is 380.5 secs Computing kpt #: 243 total cpu time spent up to now is 382.1 secs Computing kpt #: 244 total cpu time spent up to now is 383.5 secs Computing kpt #: 245 total cpu time spent up to now is 385.0 secs Computing kpt #: 246 total cpu time spent up to now is 386.4 secs Computing kpt #: 247 total cpu time spent up to now is 388.1 secs Computing kpt #: 248 total cpu time spent up to now is 389.7 secs Computing kpt #: 249 total cpu time spent up to now is 391.4 secs Computing kpt #: 250 total cpu time spent up to now is 392.9 secs Computing kpt #: 251 total cpu time spent up to now is 394.6 secs Computing kpt #: 252 total cpu time spent up to now is 396.2 secs Computing kpt #: 253 total cpu time spent up to now is 397.8 secs Computing kpt #: 254 total cpu time spent up to now is 399.2 secs Computing kpt #: 255 total cpu time spent up to now is 400.7 secs Computing kpt #: 256 total cpu time spent up to now is 402.2 secs Computing kpt #: 257 total cpu time spent up to now is 403.8 secs Computing kpt #: 258 total cpu time spent up to now is 405.3 secs Computing kpt #: 259 total cpu time spent up to now is 406.9 secs Computing kpt #: 260 total cpu time spent up to now is 408.4 secs Computing kpt #: 261 total cpu time spent up to now is 410.0 secs Computing kpt #: 262 total cpu time spent up to now is 411.6 secs Computing kpt #: 263 total cpu time spent up to now is 413.3 secs Computing kpt #: 264 total cpu time spent up to now is 414.8 secs Computing kpt #: 265 total cpu time spent up to now is 416.4 secs Computing kpt #: 266 total cpu time spent up to now is 418.2 secs Computing kpt #: 267 total cpu time spent up to now is 419.7 secs Computing kpt #: 268 total cpu time spent up to now is 421.2 secs Computing kpt #: 269 total cpu time spent up to now is 422.7 secs Computing kpt #: 270 total cpu time spent up to now is 423.9 secs Computing kpt #: 271 total cpu time spent up to now is 425.4 secs Computing kpt #: 272 total cpu time spent up to now is 426.9 secs Computing kpt #: 273 total cpu time spent up to now is 428.3 secs Computing kpt #: 274 total cpu time spent up to now is 429.8 secs Computing kpt #: 275 total cpu time spent up to now is 431.3 secs Computing kpt #: 276 total cpu time spent up to now is 432.8 secs Computing kpt #: 277 total cpu time spent up to now is 434.9 secs Computing kpt #: 278 total cpu time spent up to now is 436.7 secs Computing kpt #: 279 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 439.2 secs Computing kpt #: 280 total cpu time spent up to now is 440.9 secs Computing kpt #: 281 total cpu time spent up to now is 442.4 secs Computing kpt #: 282 total cpu time spent up to now is 443.9 secs Computing kpt #: 283 total cpu time spent up to now is 445.4 secs Computing kpt #: 284 total cpu time spent up to now is 446.8 secs Computing kpt #: 285 total cpu time spent up to now is 448.3 secs Computing kpt #: 286 total cpu time spent up to now is 449.8 secs Computing kpt #: 287 total cpu time spent up to now is 451.3 secs Computing kpt #: 288 total cpu time spent up to now is 452.8 secs Computing kpt #: 289 total cpu time spent up to now is 454.2 secs Computing kpt #: 290 total cpu time spent up to now is 455.8 secs Computing kpt #: 291 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 458.3 secs Computing kpt #: 292 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 460.8 secs Computing kpt #: 293 total cpu time spent up to now is 462.3 secs Computing kpt #: 294 total cpu time spent up to now is 463.9 secs Computing kpt #: 295 total cpu time spent up to now is 465.4 secs Computing kpt #: 296 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 468.0 secs Computing kpt #: 297 total cpu time spent up to now is 469.8 secs Computing kpt #: 298 total cpu time spent up to now is 471.2 secs Computing kpt #: 299 total cpu time spent up to now is 472.7 secs Computing kpt #: 300 total cpu time spent up to now is 474.1 secs Computing kpt #: 301 total cpu time spent up to now is 475.7 secs Computing kpt #: 302 total cpu time spent up to now is 477.2 secs Computing kpt #: 303 total cpu time spent up to now is 478.6 secs Computing kpt #: 304 total cpu time spent up to now is 480.2 secs Computing kpt #: 305 total cpu time spent up to now is 481.7 secs Computing kpt #: 306 total cpu time spent up to now is 483.2 secs Computing kpt #: 307 total cpu time spent up to now is 484.8 secs Computing kpt #: 308 total cpu time spent up to now is 486.2 secs Computing kpt #: 309 total cpu time spent up to now is 487.8 secs Computing kpt #: 310 total cpu time spent up to now is 489.2 secs Computing kpt #: 311 total cpu time spent up to now is 490.6 secs Computing kpt #: 312 total cpu time spent up to now is 492.1 secs Computing kpt #: 313 total cpu time spent up to now is 493.5 secs Computing kpt #: 314 total cpu time spent up to now is 494.9 secs Computing kpt #: 315 total cpu time spent up to now is 496.2 secs Computing kpt #: 316 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 498.8 secs Computing kpt #: 317 total cpu time spent up to now is 500.4 secs Computing kpt #: 318 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 503.0 secs Computing kpt #: 319 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 505.5 secs Computing kpt #: 320 total cpu time spent up to now is 507.0 secs Computing kpt #: 321 total cpu time spent up to now is 508.5 secs Computing kpt #: 322 total cpu time spent up to now is 510.0 secs Computing kpt #: 323 total cpu time spent up to now is 511.6 secs Computing kpt #: 324 total cpu time spent up to now is 513.0 secs Computing kpt #: 325 total cpu time spent up to now is 514.5 secs Computing kpt #: 326 total cpu time spent up to now is 516.3 secs Computing kpt #: 327 total cpu time spent up to now is 518.4 secs ethr = 2.08E-08, avg # of iterations = 51.5 total cpu time spent up to now is 518.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4781 PWs) bands (ev): -17.3689 -17.3689 -17.2007 -17.2007 -9.2961 -9.2961 -8.8686 -8.8686 -7.4544 -7.4544 -7.3222 -7.3222 -3.8400 -3.8400 -3.6928 -3.6928 -1.9497 -1.9497 -1.9136 -1.9136 -1.7573 -1.7573 -1.5767 -1.5767 5.4193 5.4193 5.5568 5.5568 5.5960 5.5960 5.9094 5.9094 6.1826 6.1826 6.8440 6.8440 6.9194 6.9194 7.1674 7.1674 7.2851 7.2851 7.6374 7.6374 7.6945 7.6945 7.8426 7.8426 10.2391 10.2391 10.6452 10.6452 10.7054 10.7054 12.2320 12.2320 12.3332 12.3332 k = 0.0000 0.0000 0.0235 ( 4789 PWs) bands (ev): -17.3688 -17.3688 -17.2007 -17.2007 -9.2954 -9.2954 -8.8683 -8.8683 -7.4547 -7.4547 -7.3225 -7.3225 -3.8400 -3.8400 -3.6928 -3.6928 -1.9497 -1.9497 -1.9137 -1.9137 -1.7572 -1.7572 -1.5767 -1.5767 5.4180 5.4180 5.5553 5.5553 5.5946 5.5946 5.9084 5.9084 6.1827 6.1827 6.8410 6.8410 6.9163 6.9163 7.1671 7.1671 7.2844 7.2844 7.6356 7.6356 7.6924 7.6924 7.8427 7.8427 10.2436 10.2436 10.6465 10.6465 10.7067 10.7067 12.2353 12.2353 12.3376 12.3376 k = 0.0000 0.0000 0.0471 ( 4793 PWs) bands (ev): -17.3684 -17.3684 -17.2007 -17.2007 -9.2935 -9.2935 -8.8673 -8.8673 -7.4555 -7.4555 -7.3232 -7.3232 -3.8400 -3.8400 -3.6925 -3.6925 -1.9497 -1.9497 -1.9140 -1.9140 -1.7570 -1.7570 -1.5768 -1.5768 5.4141 5.4141 5.5508 5.5508 5.5905 5.5905 5.9055 5.9055 6.1828 6.1828 6.8322 6.8322 6.9069 6.9069 7.1660 7.1660 7.2826 7.2826 7.6299 7.6299 7.6866 7.6866 7.8430 7.8430 10.2571 10.2571 10.6502 10.6502 10.7108 10.7108 12.2453 12.2453 12.3507 12.3507 k = 0.0000 0.0000 0.0706 ( 4789 PWs) bands (ev): -17.3677 -17.3677 -17.2006 -17.2006 -9.2903 -9.2903 -8.8657 -8.8657 -7.4568 -7.4568 -7.3245 -7.3245 -3.8400 -3.8400 -3.6921 -3.6921 -1.9498 -1.9498 -1.9144 -1.9144 -1.7566 -1.7566 -1.5770 -1.5770 5.4075 5.4075 5.5426 5.5426 5.5846 5.5846 5.9008 5.9008 6.1829 6.1829 6.8174 6.8174 6.8918 6.8918 7.1640 7.1640 7.2799 7.2799 7.6195 7.6195 7.6780 7.6780 7.8436 7.8436 10.2793 10.2793 10.6563 10.6563 10.7178 10.7178 12.2618 12.2618 12.3723 12.3723 k = 0.0000 0.0000 0.0941 ( 4793 PWs) bands (ev): -17.3667 -17.3667 -17.2005 -17.2005 -9.2858 -9.2858 -8.8635 -8.8635 -7.4586 -7.4586 -7.3263 -7.3263 -3.8400 -3.8400 -3.6915 -3.6915 -1.9503 -1.9503 -1.9147 -1.9147 -1.7562 -1.7562 -1.5773 -1.5773 5.3979 5.3979 5.5304 5.5304 5.5776 5.5776 5.8942 5.8942 6.1827 6.1827 6.7969 6.7969 6.8713 6.8713 7.1605 7.1605 7.2769 7.2769 7.6034 7.6034 7.6681 7.6681 7.8444 7.8444 10.3100 10.3100 10.6642 10.6642 10.7284 10.7284 12.2846 12.2846 12.4021 12.4021 k = 0.0000 0.0000 0.1177 ( 4801 PWs) bands (ev): -17.3655 -17.3655 -17.2004 -17.2004 -9.2801 -9.2801 -8.8607 -8.8607 -7.4609 -7.4609 -7.3286 -7.3286 -3.8400 -3.8400 -3.6908 -3.6908 -1.9514 -1.9514 -1.9147 -1.9147 -1.7556 -1.7556 -1.5776 -1.5776 5.3851 5.3851 5.5140 5.5140 5.5703 5.5703 5.8859 5.8859 6.1817 6.1817 6.7709 6.7709 6.8461 6.8461 7.1553 7.1553 7.2741 7.2741 7.5809 7.5809 7.6583 7.6583 7.8453 7.8453 10.3485 10.3485 10.6738 10.6738 10.7429 10.7429 12.3136 12.3136 12.4395 12.4395 k = 0.0000 0.0000 0.1412 ( 4803 PWs) bands (ev): -17.3640 -17.3640 -17.2002 -17.2002 -9.2730 -9.2730 -8.8572 -8.8572 -7.4636 -7.4636 -7.3312 -7.3312 -3.8401 -3.8401 -3.6900 -3.6900 -1.9534 -1.9534 -1.9140 -1.9140 -1.7550 -1.7550 -1.5781 -1.5781 5.3687 5.3687 5.4939 5.4939 5.5626 5.5626 5.8760 5.8760 6.1795 6.1795 6.7398 6.7398 6.8171 6.8171 7.1479 7.1479 7.2721 7.2721 7.5524 7.5524 7.6488 7.6488 7.8463 7.8463 10.3945 10.3945 10.6849 10.6849 10.7616 10.7616 12.3483 12.3483 12.4839 12.4839 k = 0.0000 0.0000 0.1647 ( 4803 PWs) bands (ev): -17.3623 -17.3623 -17.2000 -17.2000 -9.2648 -9.2648 -8.8531 -8.8531 -7.4667 -7.4667 -7.3343 -7.3343 -3.8403 -3.8403 -3.6892 -3.6892 -1.9565 -1.9565 -1.9127 -1.9127 -1.7544 -1.7544 -1.5786 -1.5786 5.3484 5.3484 5.4711 5.4711 5.5541 5.5541 5.8646 5.8646 6.1755 6.1755 6.7042 6.7042 6.7850 6.7850 7.1383 7.1383 7.2712 7.2712 7.5189 7.5189 7.6397 7.6397 7.8472 7.8472 10.4473 10.4473 10.6978 10.6978 10.7846 10.7846 12.3886 12.3886 12.5347 12.5347 k = 0.0000 0.0000 0.1882 ( 4817 PWs) bands (ev): -17.3603 -17.3603 -17.1998 -17.1998 -9.2554 -9.2554 -8.8485 -8.8485 -7.4702 -7.4702 -7.3377 -7.3377 -3.8407 -3.8407 -3.6883 -3.6883 -1.9607 -1.9607 -1.9106 -1.9106 -1.7539 -1.7539 -1.5792 -1.5792 5.3239 5.3239 5.4462 5.4462 5.5446 5.5446 5.8519 5.8519 6.1688 6.1688 6.6651 6.6651 6.7505 6.7505 7.1267 7.1267 7.2715 7.2715 7.4813 7.4813 7.6309 7.6309 7.8478 7.8478 10.5061 10.5061 10.7126 10.7126 10.8118 10.8118 12.4339 12.4339 12.5912 12.5912 k = 0.0000 0.0000 0.2118 ( 4819 PWs) bands (ev): -17.3581 -17.3581 -17.1996 -17.1996 -9.2447 -9.2447 -8.8432 -8.8432 -7.4739 -7.4739 -7.3414 -7.3414 -3.8413 -3.8413 -3.6873 -3.6873 -1.9659 -1.9659 -1.9080 -1.9080 -1.7534 -1.7534 -1.5799 -1.5799 5.2952 5.2952 5.4202 5.4202 5.5334 5.5334 5.8380 5.8380 6.1585 6.1585 6.6241 6.6241 6.7146 6.7146 7.1133 7.1133 7.2726 7.2726 7.4407 7.4407 7.6223 7.6223 7.8480 7.8480 10.5703 10.5703 10.7299 10.7299 10.8430 10.8430 12.4841 12.4841 12.6526 12.6526 k = 0.0000 0.0000 0.2353 ( 4831 PWs) bands (ev): -17.3556 -17.3556 -17.1994 -17.1994 -9.2329 -9.2329 -8.8374 -8.8374 -7.4780 -7.4780 -7.3454 -7.3454 -3.8421 -3.8421 -3.6864 -3.6864 -1.9722 -1.9722 -1.9049 -1.9049 -1.7530 -1.7530 -1.5807 -1.5807 5.2623 5.2623 5.3934 5.3934 5.5199 5.5199 5.8230 5.8230 6.1432 6.1432 6.5826 6.5826 6.6780 6.6780 7.0987 7.0987 7.2745 7.2745 7.3980 7.3980 7.6140 7.6140 7.8478 7.8478 10.6387 10.6387 10.7504 10.7504 10.8781 10.8781 12.5387 12.5387 12.7182 12.7182 k = 0.0000 0.0000 0.2588 ( 4827 PWs) bands (ev): -17.3530 -17.3530 -17.1991 -17.1991 -9.2200 -9.2200 -8.8310 -8.8310 -7.4822 -7.4822 -7.3496 -7.3496 -3.8433 -3.8433 -3.6856 -3.6856 -1.9794 -1.9794 -1.9016 -1.9016 -1.7528 -1.7528 -1.5816 -1.5816 5.2256 5.2256 5.3664 5.3664 5.5037 5.5037 5.8072 5.8072 6.1214 6.1214 6.5428 6.5428 6.6416 6.6416 7.0834 7.0834 7.2765 7.2765 7.3543 7.3543 7.6059 7.6059 7.8470 7.8470 10.7092 10.7092 10.7758 10.7758 10.9168 10.9168 12.5973 12.5973 12.7872 12.7872 k = 0.0000 0.0000 0.2824 ( 4835 PWs) bands (ev): -17.3501 -17.3501 -17.1988 -17.1988 -9.2060 -9.2060 -8.8241 -8.8241 -7.4866 -7.4866 -7.3539 -7.3539 -3.8448 -3.8448 -3.6848 -3.6848 -1.9874 -1.9874 -1.8982 -1.8982 -1.7529 -1.7529 -1.5826 -1.5826 5.1854 5.1854 5.3393 5.3393 5.4839 5.4839 5.7905 5.7905 6.0917 6.0917 6.5065 6.5065 6.6064 6.6064 7.0677 7.0677 7.2776 7.2776 7.3112 7.3112 7.5982 7.5982 7.8455 7.8455 10.7724 10.7724 10.8151 10.8151 10.9592 10.9592 12.6597 12.6597 12.8590 12.8590 k = 0.0000 0.0000 0.3059 ( 4835 PWs) bands (ev): -17.3470 -17.3470 -17.1985 -17.1985 -9.1910 -9.1910 -8.8167 -8.8167 -7.4911 -7.4911 -7.3583 -7.3583 -3.8467 -3.8467 -3.6842 -3.6842 -1.9962 -1.9962 -1.8949 -1.8949 -1.7532 -1.7532 -1.5838 -1.5838 5.1423 5.1423 5.3123 5.3123 5.4600 5.4600 5.7731 5.7731 6.0528 6.0528 6.4755 6.4755 6.5733 6.5733 7.0521 7.0521 7.2606 7.2606 7.2864 7.2864 7.5910 7.5910 7.8434 7.8434 10.8137 10.8137 10.8820 10.8820 11.0051 11.0051 12.7254 12.7254 12.9327 12.9327 k = 0.0000 0.0000 0.3294 ( 4841 PWs) bands (ev): -17.3437 -17.3437 -17.1982 -17.1982 -9.1749 -9.1749 -8.8088 -8.8088 -7.4956 -7.4956 -7.3628 -7.3628 -3.8490 -3.8490 -3.6838 -3.6838 -2.0056 -2.0056 -1.8919 -1.8919 -1.7538 -1.7538 -1.5852 -1.5852 5.0968 5.0968 5.2854 5.2854 5.4314 5.4314 5.7552 5.7552 6.0046 6.0046 6.4503 6.4503 6.5434 6.5434 7.0369 7.0369 7.2195 7.2195 7.2864 7.2864 7.5841 7.5841 7.8405 7.8405 10.8483 10.8483 10.9606 10.9606 11.0550 11.0550 12.7942 12.7942 13.0079 13.0079 k = 0.0000 0.0000 0.3530 ( 4837 PWs) bands (ev): -17.3403 -17.3403 -17.1978 -17.1978 -9.1579 -9.1579 -8.8004 -8.8004 -7.5001 -7.5001 -7.3672 -7.3672 -3.8519 -3.8519 -3.6836 -3.6836 -2.0157 -2.0157 -1.8892 -1.8892 -1.7547 -1.7547 -1.5867 -1.5867 5.0494 5.0494 5.2589 5.2589 5.3977 5.3977 5.7369 5.7369 5.9477 5.9477 6.4309 6.4309 6.5174 6.5174 7.0224 7.0224 7.1780 7.1780 7.2880 7.2880 7.5778 7.5778 7.8369 7.8369 10.8842 10.8842 11.0408 11.0408 11.1102 11.1102 12.8657 12.8657 13.0837 13.0837 k = 0.0000 0.0000 0.3765 ( 4841 PWs) bands (ev): -17.3366 -17.3366 -17.1975 -17.1975 -9.1399 -9.1399 -8.7915 -8.7915 -7.5045 -7.5045 -7.3715 -7.3715 -3.8552 -3.8552 -3.6836 -3.6836 -2.0263 -2.0263 -1.8871 -1.8871 -1.7561 -1.7561 -1.5884 -1.5884 5.0005 5.0005 5.2327 5.2327 5.3587 5.3587 5.7181 5.7181 5.8832 5.8832 6.4164 6.4164 6.4959 6.4959 7.0087 7.0087 7.1382 7.1382 7.2895 7.2895 7.5720 7.5720 7.8326 7.8326 10.9228 10.9228 11.1172 11.1172 11.1740 11.1740 12.9396 12.9396 13.1596 13.1596 k = 0.0000 0.0000 0.4000 ( 4853 PWs) bands (ev): -17.3329 -17.3329 -17.1971 -17.1971 -9.1211 -9.1211 -8.7823 -8.7823 -7.5088 -7.5088 -7.3757 -7.3757 -3.8591 -3.8591 -3.6840 -3.6840 -2.0375 -2.0375 -1.8857 -1.8857 -1.7579 -1.7579 -1.5903 -1.5903 4.9504 4.9504 5.2070 5.2070 5.3145 5.3145 5.6991 5.6991 5.8125 5.8125 6.4058 6.4058 6.4793 6.4793 6.9961 6.9961 7.1008 7.1008 7.2906 7.2906 7.5667 7.5667 7.8275 7.8275 10.9644 10.9644 11.1856 11.1856 11.2496 11.2496 13.0156 13.0156 13.2349 13.2349 k = 0.0000 0.0000 0.4236 ( 4849 PWs) bands (ev): -17.3290 -17.3290 -17.1968 -17.1968 -9.1015 -9.1015 -8.7726 -8.7726 -7.5128 -7.5128 -7.3797 -7.3797 -3.8636 -3.8636 -3.6846 -3.6846 -2.0492 -2.0492 -1.8851 -1.8851 -1.7601 -1.7601 -1.5925 -1.5925 4.8996 4.8996 5.1813 5.1813 5.2659 5.2659 5.6799 5.6799 5.7372 5.7372 6.3983 6.3983 6.4679 6.4679 6.9847 6.9847 7.0661 7.0661 7.2913 7.2913 7.5619 7.5619 7.8218 7.8218 11.0089 11.0089 11.2486 11.2486 11.3337 11.3337 13.0934 13.0934 13.3091 13.3091 k = 0.0000 0.0000 0.4471 ( 4849 PWs) bands (ev): -17.3250 -17.3250 -17.1964 -17.1964 -9.0811 -9.0811 -8.7626 -8.7626 -7.5166 -7.5166 -7.3834 -7.3834 -3.8686 -3.8686 -3.6857 -3.6857 -2.0613 -2.0613 -1.8855 -1.8855 -1.7629 -1.7629 -1.5949 -1.5949 4.8484 4.8484 5.1539 5.1539 5.2153 5.2153 5.6568 5.6568 5.6618 5.6618 6.3930 6.3930 6.4616 6.4616 6.9747 6.9747 7.0346 7.0346 7.2915 7.2915 7.5577 7.5577 7.8154 7.8154 11.0563 11.0563 11.3101 11.3101 11.4218 11.4218 13.1727 13.1727 13.3815 13.3815 k = 0.0000 0.0000 0.4706 ( 4847 PWs) bands (ev): -17.3209 -17.3209 -17.1960 -17.1960 -9.0600 -9.0600 -8.7523 -8.7523 -7.5201 -7.5201 -7.3869 -7.3869 -3.8742 -3.8742 -3.6871 -3.6871 -2.0739 -2.0739 -1.8869 -1.8869 -1.7662 -1.7662 -1.5975 -1.5975 4.7970 4.7970 5.1180 5.1180 5.1700 5.1700 5.5762 5.5762 5.6414 5.6414 6.3895 6.3895 6.4602 6.4602 6.9660 6.9660 7.0065 7.0065 7.2913 7.2913 7.5541 7.5541 7.8085 7.8085 11.1065 11.1065 11.3719 11.3719 11.5114 11.5114 13.2532 13.2532 13.4517 13.4517 k = 0.0000 0.0000 0.4941 ( 4843 PWs) bands (ev): -17.3167 -17.3167 -17.1956 -17.1956 -9.0383 -9.0383 -8.7416 -8.7416 -7.5232 -7.5232 -7.3901 -7.3901 -3.8804 -3.8804 -3.6889 -3.6889 -2.0868 -2.0868 -1.8894 -1.8894 -1.7702 -1.7702 -1.6004 -1.6004 4.7456 4.7456 5.0655 5.0655 5.1390 5.1390 5.4925 5.4925 5.6220 5.6220 6.3872 6.3872 6.4634 6.4634 6.9584 6.9584 6.9824 6.9824 7.2906 7.2906 7.5510 7.5510 7.8010 7.8010 11.1591 11.1591 11.4343 11.4343 11.6017 11.6017 13.3347 13.3347 13.5188 13.5188 k = 0.0000 0.0000 0.5177 ( 4843 PWs) bands (ev): -17.3124 -17.3124 -17.1953 -17.1953 -9.0160 -9.0160 -8.7307 -8.7307 -7.5260 -7.5260 -7.3928 -7.3928 -3.8871 -3.8871 -3.6911 -3.6911 -2.1000 -2.1000 -1.8930 -1.8930 -1.7748 -1.7748 -1.6035 -1.6035 4.6945 4.6945 5.0019 5.0019 5.1176 5.1176 5.4077 5.4077 5.6026 5.6026 6.3859 6.3859 6.4707 6.4707 6.9504 6.9504 6.9642 6.9642 7.2897 7.2897 7.5484 7.5484 7.7930 7.7930 11.2141 11.2141 11.4976 11.4976 11.6919 11.6919 13.4166 13.4166 13.5825 13.5825 k = 0.0000 0.0000 0.5412 ( 4847 PWs) bands (ev): -17.3081 -17.3081 -17.1949 -17.1949 -8.9932 -8.9932 -8.7195 -8.7195 -7.5284 -7.5284 -7.3953 -7.3953 -3.8945 -3.8945 -3.6939 -3.6939 -2.1135 -2.1135 -1.8979 -1.8979 -1.7800 -1.7800 -1.6068 -1.6068 4.6438 4.6438 4.9332 4.9332 5.1007 5.1007 5.3223 5.3223 5.5834 5.5834 6.3854 6.3854 6.4817 6.4817 6.9384 6.9384 6.9555 6.9555 7.2884 7.2884 7.5464 7.5464 7.7846 7.7846 11.2711 11.2711 11.5615 11.5615 11.7817 11.7817 13.4988 13.4988 13.6421 13.6421 k = 0.0000 0.0000 0.5647 ( 4851 PWs) bands (ev): -17.3037 -17.3037 -17.1945 -17.1945 -8.9700 -8.9700 -8.7082 -8.7082 -7.5303 -7.5303 -7.3972 -7.3972 -3.9023 -3.9023 -3.6970 -3.6970 -2.1273 -2.1273 -1.9040 -1.9040 -1.7861 -1.7861 -1.6103 -1.6103 4.5937 4.5937 4.8614 4.8614 5.0867 5.0867 5.2369 5.2369 5.5644 5.5644 6.3855 6.3855 6.4960 6.4960 6.9259 6.9259 6.9528 6.9528 7.2868 7.2868 7.5449 7.5449 7.7759 7.7759 11.3299 11.3299 11.6259 11.6259 11.8707 11.8707 13.5807 13.5807 13.6972 13.6972 k = 0.0000 0.0000 0.5883 ( 4847 PWs) bands (ev): -17.2993 -17.2993 -17.1942 -17.1942 -8.9464 -8.9464 -8.6966 -8.6966 -7.5317 -7.5317 -7.3988 -7.3988 -3.9107 -3.9107 -3.7007 -3.7007 -2.1413 -2.1413 -1.9113 -1.9113 -1.7929 -1.7929 -1.6139 -1.6139 4.5442 4.5442 4.7878 4.7878 5.0750 5.0750 5.1524 5.1524 5.5455 5.5455 6.3859 6.3859 6.5131 6.5131 6.9163 6.9163 6.9529 6.9529 7.2851 7.2851 7.5439 7.5439 7.7668 7.7668 11.3902 11.3902 11.6906 11.6906 11.9587 11.9587 13.6621 13.6621 13.7472 13.7472 k = 0.0000 0.0000 0.6118 ( 4847 PWs) bands (ev): -17.2949 -17.2949 -17.1938 -17.1938 -8.9225 -8.9225 -8.6850 -8.6850 -7.5326 -7.5326 -7.3999 -7.3999 -3.9195 -3.9195 -3.7048 -3.7048 -2.1554 -2.1554 -1.9198 -1.9198 -1.8005 -1.8005 -1.6177 -1.6177 4.4954 4.4954 4.7130 4.7130 5.0581 5.0581 5.0766 5.0766 5.5269 5.5269 6.3866 6.3866 6.5328 6.5328 6.9101 6.9101 6.9553 6.9553 7.2832 7.2832 7.5433 7.5433 7.7576 7.7576 11.4516 11.4516 11.7555 11.7555 12.0453 12.0453 13.7421 13.7421 13.7920 13.7920 k = 0.0000 0.0000 0.6353 ( 4849 PWs) bands (ev): -17.2905 -17.2905 -17.1935 -17.1935 -8.8985 -8.8985 -8.6733 -8.6733 -7.5331 -7.5331 -7.4005 -7.4005 -3.9288 -3.9288 -3.7094 -3.7094 -2.1697 -2.1697 -1.9294 -1.9294 -1.8090 -1.8090 -1.6215 -1.6215 4.4472 4.4472 4.6377 4.6377 4.9836 4.9836 5.0622 5.0622 5.5086 5.5086 6.3875 6.3875 6.5546 6.5546 6.9075 6.9075 6.9599 6.9599 7.2813 7.2813 7.5433 7.5433 7.7483 7.7483 11.5139 11.5139 11.8203 11.8203 12.1304 12.1304 13.8177 13.8177 13.8338 13.8338 k = 0.0000 0.0000 0.6589 ( 4851 PWs) bands (ev): -17.2861 -17.2861 -17.1931 -17.1931 -8.8743 -8.8743 -8.6615 -8.6615 -7.5331 -7.5331 -7.4007 -7.4007 -3.9385 -3.9385 -3.7144 -3.7144 -2.1840 -2.1840 -1.9401 -1.9401 -1.8184 -1.8184 -1.6254 -1.6254 4.3995 4.3995 4.5624 4.5624 4.9037 4.9037 5.0575 5.0575 5.4906 5.4906 6.3885 6.3885 6.5781 6.5781 6.9083 6.9083 6.9665 6.9665 7.2794 7.2794 7.5436 7.5436 7.7390 7.7390 11.5767 11.5767 11.8848 11.8848 12.2136 12.2136 13.8598 13.8598 13.9007 13.9007 k = 0.0000 0.0000 0.6824 ( 4849 PWs) bands (ev): -17.2818 -17.2818 -17.1928 -17.1928 -8.8501 -8.8501 -8.6497 -8.6497 -7.5325 -7.5325 -7.4004 -7.4004 -3.9486 -3.9486 -3.7199 -3.7199 -2.1983 -2.1983 -1.9517 -1.9517 -1.8287 -1.8287 -1.6293 -1.6293 4.3522 4.3522 4.4876 4.4876 4.8260 4.8260 5.0552 5.0552 5.4730 5.4730 6.3894 6.3894 6.6032 6.6032 6.9126 6.9126 6.9752 6.9752 7.2775 7.2775 7.5443 7.5443 7.7297 7.7297 11.6397 11.6397 11.9488 11.9488 12.2948 12.2948 13.8854 13.8854 13.9746 13.9746 k = 0.0000 0.0000 0.7059 ( 4857 PWs) bands (ev): -17.2775 -17.2775 -17.1925 -17.1925 -8.8260 -8.8260 -8.6380 -8.6380 -7.5316 -7.5316 -7.3997 -7.3997 -3.9589 -3.9589 -3.7259 -3.7259 -2.2126 -2.2126 -1.9642 -1.9642 -1.8398 -1.8398 -1.6331 -1.6331 4.3049 4.3049 4.4138 4.4138 4.7514 4.7514 5.0550 5.0550 5.4558 5.4558 6.3903 6.3903 6.6295 6.6295 6.9199 6.9199 6.9859 6.9859 7.2757 7.2757 7.5455 7.5455 7.7207 7.7207 11.7026 11.7026 12.0122 12.0122 12.3736 12.3736 13.9025 13.9025 14.0460 14.0460 k = 0.0000 0.0000 0.7295 ( 4849 PWs) bands (ev): -17.2733 -17.2733 -17.1922 -17.1922 -8.8019 -8.8019 -8.6263 -8.6263 -7.5301 -7.5301 -7.3985 -7.3985 -3.9695 -3.9695 -3.7322 -3.7322 -2.2269 -2.2269 -1.9773 -1.9773 -1.8518 -1.8518 -1.6369 -1.6369 4.2572 4.2572 4.3414 4.3414 4.6805 4.6805 5.0566 5.0566 5.4391 5.4391 6.3911 6.3911 6.6568 6.6568 6.9302 6.9302 6.9987 6.9987 7.2740 7.2740 7.5469 7.5469 7.7120 7.7120 11.7651 11.7651 12.0747 12.0747 12.4497 12.4497 13.9099 13.9099 14.1138 14.1139 k = 0.0000 0.0000 0.7530 ( 4845 PWs) bands (ev): -17.2691 -17.2691 -17.1919 -17.1919 -8.7781 -8.7781 -8.6147 -8.6147 -7.5282 -7.5282 -7.3970 -7.3970 -3.9803 -3.9803 -3.7390 -3.7390 -2.2410 -2.2410 -1.9911 -1.9911 -1.8646 -1.8646 -1.6405 -1.6405 4.2085 4.2085 4.2711 4.2711 4.6139 4.6139 5.0598 5.0598 5.4229 5.4229 6.3917 6.3917 6.6848 6.6848 6.9432 6.9432 7.0134 7.0134 7.2725 7.2725 7.5487 7.5487 7.7037 7.7037 11.8269 11.8269 12.1362 12.1362 12.5228 12.5228 13.9056 13.9056 14.1159 14.1159 k = 0.0000 0.0000 0.7765 ( 4847 PWs) bands (ev): -17.2651 -17.2651 -17.1916 -17.1916 -8.7547 -8.7547 -8.6033 -8.6033 -7.5259 -7.5259 -7.3950 -7.3950 -3.9913 -3.9913 -3.7461 -3.7461 -2.2550 -2.2550 -2.0053 -2.0053 -1.8781 -1.8781 -1.6440 -1.6440 4.1581 4.1581 4.2036 4.2036 4.5522 4.5522 5.0643 5.0643 5.4072 5.4072 6.3923 6.3923 6.7133 6.7133 6.9584 6.9584 7.0299 7.0299 7.2711 7.2711 7.5507 7.5507 7.6959 7.6959 11.8877 11.8877 12.1966 12.1966 12.5926 12.5926 13.8882 13.8882 14.0897 14.0897 k = 0.0000 0.0000 0.8001 ( 4843 PWs) bands (ev): -17.2612 -17.2612 -17.1913 -17.1913 -8.7316 -8.7316 -8.5921 -8.5921 -7.5233 -7.5233 -7.3927 -7.3927 -4.0023 -4.0023 -3.7534 -3.7534 -2.2688 -2.2688 -2.0198 -2.0198 -1.8922 -1.8922 -1.6474 -1.6474 4.1046 4.1046 4.1404 4.1404 4.4957 4.4957 5.0700 5.0700 5.3921 5.3921 6.3927 6.3927 6.7421 6.7421 6.9757 6.9757 7.0481 7.0481 7.2699 7.2699 7.5530 7.5530 7.6888 7.6888 11.9473 11.9473 12.2557 12.2557 12.6586 12.6586 13.8595 13.8595 14.0716 14.0716 k = 0.0000 0.0000 0.8236 ( 4834 PWs) bands (ev): -17.2574 -17.2574 -17.1911 -17.1911 -8.7090 -8.7090 -8.5812 -8.5812 -7.5203 -7.5203 -7.3900 -7.3900 -4.0132 -4.0132 -3.7611 -3.7611 -2.2824 -2.2824 -2.0344 -2.0344 -1.9068 -1.9068 -1.6505 -1.6505 4.0475 4.0475 4.0823 4.0823 4.4447 4.4447 5.0766 5.0766 5.3777 5.3777 6.3930 6.3930 6.7709 6.7709 6.9946 6.9946 7.0677 7.0677 7.2689 7.2689 7.5556 7.5556 7.6825 7.6825 12.0052 12.0052 12.3135 12.3135 12.7202 12.7202 13.8237 13.8237 14.0591 14.0591 k = 0.0000 0.0000 0.8471 ( 4842 PWs) bands (ev): -17.2537 -17.2537 -17.1908 -17.1908 -8.6870 -8.6870 -8.5705 -8.5705 -7.5171 -7.5171 -7.3871 -7.3871 -4.0242 -4.0242 -3.7689 -3.7689 -2.2957 -2.2957 -2.0489 -2.0489 -1.9219 -1.9219 -1.6535 -1.6535 3.9885 3.9885 4.0278 4.0278 4.3991 4.3991 5.0838 5.0838 5.3640 5.3640 6.3932 6.3932 6.7996 6.7996 7.0148 7.0148 7.0886 7.0886 7.2682 7.2682 7.5585 7.5585 7.6772 7.6772 12.0614 12.0614 12.3699 12.3699 12.7770 12.7770 13.7857 13.7857 14.0489 14.0489 k = 0.0000 0.0000 0.8706 ( 4842 PWs) bands (ev): -17.2502 -17.2502 -17.1906 -17.1906 -8.6657 -8.6657 -8.5601 -8.5601 -7.5136 -7.5136 -7.3839 -7.3839 -4.0349 -4.0349 -3.7769 -3.7769 -2.3087 -2.3087 -2.0633 -2.0633 -1.9373 -1.9373 -1.6563 -1.6563 3.9299 3.9299 3.9753 3.9753 4.3588 4.3588 5.0915 5.0915 5.3511 5.3511 6.3934 6.3934 6.8279 6.8279 7.0358 7.0358 7.1105 7.1105 7.2676 7.2676 7.5616 7.5616 7.6729 7.6729 12.1156 12.1156 12.4248 12.4248 12.8283 12.8283 13.7488 13.7488 14.0392 14.0392 k = 0.0000 0.0000 0.8942 ( 4854 PWs) bands (ev): -17.2468 -17.2468 -17.1904 -17.1904 -8.6452 -8.6452 -8.5501 -8.5501 -7.5099 -7.5099 -7.3805 -7.3805 -4.0455 -4.0455 -3.7850 -3.7850 -2.3214 -2.3214 -2.0772 -2.0772 -1.9528 -1.9528 -1.6589 -1.6589 3.8731 3.8731 3.9241 3.9241 4.3233 4.3233 5.0994 5.0994 5.3390 5.3390 6.3935 6.3935 6.8558 6.8558 7.0572 7.0572 7.1330 7.1330 7.2672 7.2672 7.5650 7.5650 7.6699 7.6699 12.1674 12.1674 12.4781 12.4781 12.8733 12.8733 13.7153 13.7153 14.0290 14.0290 k = 0.0000 0.0000 0.9177 ( 4858 PWs) bands (ev): -17.2436 -17.2436 -17.1902 -17.1902 -8.6256 -8.6256 -8.5404 -8.5404 -7.5062 -7.5062 -7.3770 -7.3770 -4.0558 -4.0558 -3.7931 -3.7931 -2.3336 -2.3336 -2.0906 -2.0906 -1.9684 -1.9684 -1.6613 -1.6613 3.8188 3.8188 3.8741 3.8741 4.2923 4.2923 5.1073 5.1073 5.3277 5.3277 6.3936 6.3936 6.8828 6.8828 7.0787 7.0787 7.1557 7.1557 7.2671 7.2671 7.5687 7.5687 7.6681 7.6681 12.2168 12.2168 12.5300 12.5300 12.9116 12.9116 13.6869 13.6869 14.0179 14.0179 k = 0.0000 0.0000 0.9412 ( 4858 PWs) bands (ev): -17.2406 -17.2406 -17.1900 -17.1900 -8.6069 -8.6069 -8.5311 -8.5311 -7.5023 -7.5023 -7.3735 -7.3735 -4.0658 -4.0658 -3.8011 -3.8011 -2.3453 -2.3453 -2.1034 -2.1034 -1.9838 -1.9838 -1.6636 -1.6636 3.7674 3.7674 3.8258 3.8258 4.2653 4.2653 5.1150 5.1150 5.3174 5.3174 6.3937 6.3937 6.9090 6.9090 7.0998 7.0998 7.1784 7.1784 7.2671 7.2671 7.5728 7.5728 7.6678 7.6678 12.2636 12.2636 12.5803 12.5803 12.9426 12.9426 13.6644 13.6644 14.0059 14.0059 k = 0.0000 0.0000 0.9648 ( 4858 PWs) bands (ev): -17.2377 -17.2377 -17.1898 -17.1898 -8.5893 -8.5893 -8.5223 -8.5223 -7.4985 -7.4985 -7.3699 -7.3699 -4.0753 -4.0753 -3.8090 -3.8090 -2.3566 -2.3566 -2.1154 -2.1154 -1.9991 -1.9991 -1.6656 -1.6656 3.7191 3.7191 3.7795 3.7795 4.2417 4.2417 5.1222 5.1222 5.3081 5.3081 6.3938 6.3938 6.9341 6.9341 7.1201 7.1201 7.2004 7.2004 7.2675 7.2675 7.5770 7.5770 7.6689 7.6689 12.3075 12.3075 12.6290 12.6290 12.9662 12.9662 13.6484 13.6484 13.9934 13.9934 k = 0.0000 0.0000 0.9883 ( 4858 PWs) bands (ev): -17.2351 -17.2351 -17.1897 -17.1897 -8.5729 -8.5729 -8.5139 -8.5139 -7.4947 -7.4947 -7.3663 -7.3663 -4.0844 -4.0844 -3.8166 -3.8166 -2.3673 -2.3673 -2.1264 -2.1264 -2.0139 -2.0139 -1.6675 -1.6675 3.6741 3.6741 3.7356 3.7356 4.2212 4.2212 5.1289 5.1289 5.2998 5.2998 6.3939 6.3939 6.9579 6.9579 7.1394 7.1394 7.2213 7.2213 7.2682 7.2682 7.5814 7.5814 7.6718 7.6718 12.3484 12.3484 12.6762 12.6762 12.9826 12.9826 13.6384 13.6384 13.9807 13.9807 k = 0.0000 0.0000 1.0118 ( 4854 PWs) bands (ev): -17.2327 -17.2327 -17.1896 -17.1896 -8.5578 -8.5578 -8.5059 -8.5059 -7.4910 -7.4910 -7.3628 -7.3628 -4.0929 -4.0929 -3.8239 -3.8239 -2.3773 -2.3773 -2.1365 -2.1365 -2.0282 -2.0282 -1.6691 -1.6691 3.6325 3.6325 3.6946 3.6946 4.2035 4.2035 5.1349 5.1349 5.2926 5.2926 6.3940 6.3940 6.9803 6.9803 7.1571 7.1571 7.2404 7.2404 7.2699 7.2699 7.5859 7.5859 7.6762 7.6762 12.3862 12.3862 12.7218 12.7218 12.9927 12.9927 13.6337 13.6337 13.9683 13.9683 k = 0.0000 0.0000 1.0354 ( 4854 PWs) bands (ev): -17.2304 -17.2304 -17.1894 -17.1894 -8.5440 -8.5440 -8.4984 -8.4984 -7.4875 -7.4875 -7.3594 -7.3594 -4.1008 -4.1008 -3.8308 -3.8308 -2.3867 -2.3867 -2.1455 -2.1455 -2.0419 -2.0419 -1.6706 -1.6706 3.5946 3.5946 3.6566 3.6566 4.1882 4.1882 5.1401 5.1401 5.2864 5.2864 6.3942 6.3942 7.0012 7.0012 7.1732 7.1732 7.2552 7.2552 7.2744 7.2744 7.5901 7.5901 7.6823 7.6823 12.4208 12.4208 12.7656 12.7656 12.9975 12.9975 13.6330 13.6330 13.9568 13.9568 k = 0.0000 0.0000 1.0589 ( 4858 PWs) bands (ev): -17.2284 -17.2284 -17.1893 -17.1893 -8.5318 -8.5318 -8.4913 -8.4913 -7.4842 -7.4842 -7.3562 -7.3562 -4.1080 -4.1080 -3.8373 -3.8373 -2.3953 -2.3953 -2.1534 -2.1534 -2.0547 -2.0547 -1.6719 -1.6719 3.5603 3.5603 3.6220 3.6220 4.1752 4.1752 5.1445 5.1445 5.2814 5.2814 6.3943 6.3943 7.0202 7.0202 7.1874 7.1874 7.2622 7.2622 7.2854 7.2854 7.5940 7.5940 7.6897 7.6897 12.4519 12.4519 12.8077 12.8077 12.9983 12.9983 13.6349 13.6349 13.9465 13.9465 k = 0.0000 0.0000 1.0824 ( 4866 PWs) bands (ev): -17.2266 -17.2266 -17.1892 -17.1892 -8.5211 -8.5211 -8.4848 -8.4848 -7.4812 -7.4812 -7.3533 -7.3533 -4.1146 -4.1146 -3.8432 -3.8432 -2.4031 -2.4031 -2.1601 -2.1601 -2.0666 -2.0666 -1.6731 -1.6731 3.5299 3.5299 3.5910 3.5910 4.1641 4.1641 5.1480 5.1480 5.2774 5.2774 6.3944 6.3944 7.0374 7.0374 7.1995 7.1995 7.2647 7.2647 7.2992 7.2992 7.5975 7.5975 7.6982 7.6982 12.4797 12.4797 12.8476 12.8476 12.9965 12.9965 13.6379 13.6379 13.9380 13.9380 k = 0.0000 0.0000 1.1060 ( 4868 PWs) bands (ev): -17.2251 -17.2251 -17.1891 -17.1891 -8.5120 -8.5120 -8.4787 -8.4787 -7.4785 -7.4785 -7.3506 -7.3506 -4.1203 -4.1203 -3.8485 -3.8485 -2.4100 -2.4100 -2.1658 -2.1658 -2.0775 -2.0775 -1.6741 -1.6741 3.5033 3.5033 3.5638 3.5638 4.1548 4.1548 5.1506 5.1506 5.2743 5.2743 6.3946 6.3946 7.0526 7.0526 7.2097 7.2097 7.2658 7.2658 7.3125 7.3125 7.6006 7.6006 7.7072 7.7072 12.5039 12.5039 12.8850 12.8850 12.9931 12.9931 13.6409 13.6409 13.9314 13.9314 k = 0.0000 0.0000 1.1295 ( 4864 PWs) bands (ev): -17.2238 -17.2238 -17.1891 -17.1891 -8.5045 -8.5045 -8.4732 -8.4732 -7.4761 -7.4761 -7.3483 -7.3483 -4.1253 -4.1253 -3.8531 -3.8531 -2.4159 -2.4159 -2.1703 -2.1703 -2.0870 -2.0870 -1.6749 -1.6749 3.4808 3.4808 3.5406 3.5406 4.1472 4.1472 5.1526 5.1526 5.2720 5.2720 6.3947 6.3947 7.0657 7.0657 7.2180 7.2180 7.2665 7.2665 7.3243 7.3243 7.6031 7.6031 7.7161 7.7161 12.5244 12.5244 12.9193 12.9193 12.9891 12.9891 13.6433 13.6433 13.9268 13.9268 k = 0.0000 0.0000 1.1530 ( 4872 PWs) bands (ev): -17.2227 -17.2227 -17.1890 -17.1890 -8.4986 -8.4986 -8.4685 -8.4685 -7.4741 -7.4741 -7.3464 -7.3464 -4.1294 -4.1294 -3.8569 -3.8569 -2.4209 -2.4209 -2.1738 -2.1738 -2.0951 -2.0951 -1.6756 -1.6756 3.4622 3.4622 3.5214 3.5214 4.1412 4.1412 5.1540 5.1540 5.2704 5.2704 6.3949 6.3949 7.0765 7.0765 7.2246 7.2246 7.2670 7.2670 7.3342 7.3342 7.6051 7.6051 7.7244 7.7244 12.5413 12.5413 12.9497 12.9497 12.9852 12.9852 13.6448 13.6448 13.9239 13.9239 k = 0.0000 0.0000 1.1765 ( 4874 PWs) bands (ev): -17.2218 -17.2218 -17.1890 -17.1890 -8.4941 -8.4941 -8.4646 -8.4646 -7.4725 -7.4725 -7.3448 -7.3448 -4.1326 -4.1326 -3.8599 -3.8599 -2.4248 -2.4248 -2.1764 -2.1764 -2.1017 -2.1017 -1.6761 -1.6761 3.4477 3.4477 3.5064 3.5064 4.1365 4.1365 5.1549 5.1549 5.2694 5.2694 6.3950 6.3950 7.0851 7.0851 7.2294 7.2294 7.2674 7.2674 7.3421 7.3421 7.6066 7.6066 7.7315 7.7315 12.5545 12.5545 12.9743 12.9743 12.9827 12.9827 13.6455 13.6455 13.9224 13.9224 k = 0.0000 0.0000 1.2001 ( 4876 PWs) bands (ev): -17.2212 -17.2212 -17.1889 -17.1889 -8.4910 -8.4910 -8.4617 -8.4617 -7.4714 -7.4714 -7.3437 -7.3437 -4.1349 -4.1349 -3.8621 -3.8621 -2.4276 -2.4276 -2.1782 -2.1782 -2.1066 -2.1066 -1.6765 -1.6765 3.4373 3.4373 3.4956 3.4956 4.1333 4.1333 5.1554 5.1554 5.2687 5.2687 6.3951 6.3951 7.0912 7.0912 7.2328 7.2328 7.2676 7.2676 7.3477 7.3477 7.6077 7.6077 7.7369 7.7369 12.5640 12.5640 12.9783 12.9783 12.9956 12.9956 13.6457 13.6457 13.9218 13.9218 k = 0.0000 0.0000 1.2236 ( 4868 PWs) bands (ev): -17.2208 -17.2208 -17.1889 -17.1889 -8.4892 -8.4892 -8.4599 -8.4599 -7.4707 -7.4707 -7.3430 -7.3430 -4.1363 -4.1363 -3.8635 -3.8635 -2.4293 -2.4293 -2.1792 -2.1792 -2.1095 -2.1095 -1.6767 -1.6767 3.4311 3.4311 3.4891 3.4891 4.1314 4.1314 5.1557 5.1557 5.2684 5.2684 6.3951 6.3951 7.0949 7.0949 7.2348 7.2348 7.2678 7.2678 7.3512 7.3512 7.6083 7.6083 7.7403 7.7403 12.5697 12.5697 12.9768 12.9768 13.0076 13.0076 13.6456 13.6456 13.9218 13.9219 k = 0.0000 0.0000 1.2471 ( 4864 PWs) bands (ev): -17.2207 -17.2207 -17.1889 -17.1889 -8.4886 -8.4886 -8.4593 -8.4593 -7.4705 -7.4705 -7.3428 -7.3428 -4.1368 -4.1368 -3.8639 -3.8639 -2.4299 -2.4299 -2.1795 -2.1795 -2.1105 -2.1105 -1.6768 -1.6768 3.4290 3.4290 3.4869 3.4869 4.1307 4.1307 5.1558 5.1558 5.2683 5.2683 6.3951 6.3951 7.0961 7.0961 7.2355 7.2355 7.2678 7.2678 7.3523 7.3523 7.6085 7.6085 7.7415 7.7415 12.5716 12.5716 12.9763 12.9763 13.0118 13.0118 13.6456 13.6456 13.9221 13.9221 k = 0.0000 0.0000 1.2471 ( 4864 PWs) bands (ev): -17.2207 -17.2207 -17.1889 -17.1889 -8.4886 -8.4886 -8.4593 -8.4593 -7.4705 -7.4705 -7.3428 -7.3428 -4.1368 -4.1368 -3.8639 -3.8639 -2.4299 -2.4299 -2.1795 -2.1795 -2.1105 -2.1105 -1.6768 -1.6768 3.4290 3.4290 3.4869 3.4869 4.1307 4.1307 5.1558 5.1558 5.2683 5.2683 6.3951 6.3951 7.0961 7.0961 7.2355 7.2355 7.2678 7.2678 7.3523 7.3523 7.6085 7.6085 7.7415 7.7415 12.5716 12.5716 12.9763 12.9763 13.0118 13.0118 13.6456 13.6456 13.9221 13.9222 k =-0.0080 0.0182 1.2471 ( 4872 PWs) bands (ev): -17.2207 -17.2207 -17.1890 -17.1890 -8.4890 -8.4890 -8.4598 -8.4598 -7.4704 -7.4704 -7.3430 -7.3430 -4.1363 -4.1363 -3.8639 -3.8639 -2.4292 -2.4292 -2.1797 -2.1797 -2.1096 -2.1096 -1.6768 -1.6768 3.4305 3.4305 3.4885 3.4885 4.1315 4.1315 5.1560 5.1560 5.2686 5.2686 6.3949 6.3949 7.0942 7.0942 7.2327 7.2327 7.2692 7.2692 7.3535 7.3535 7.6069 7.6069 7.7413 7.7413 12.5696 12.5696 12.9773 12.9773 13.0106 13.0106 13.6431 13.6431 13.9232 13.9233 k =-0.0160 0.0365 1.2471 ( 4872 PWs) bands (ev): -17.2208 -17.2208 -17.1893 -17.1893 -8.4904 -8.4904 -8.4613 -8.4613 -7.4703 -7.4703 -7.3435 -7.3435 -4.1349 -4.1349 -3.8636 -3.8636 -2.4271 -2.4271 -2.1803 -2.1803 -2.1071 -2.1071 -1.6769 -1.6769 3.4349 3.4349 3.4934 3.4934 4.1336 4.1336 5.1569 5.1569 5.2694 5.2694 6.3943 6.3943 7.0884 7.0884 7.2250 7.2250 7.2727 7.2727 7.3569 7.3569 7.6021 7.6021 7.7409 7.7409 12.5638 12.5638 12.9806 12.9806 13.0069 13.0069 13.6355 13.6355 13.9266 13.9266 k =-0.0239 0.0547 1.2471 ( 4876 PWs) bands (ev): -17.2208 -17.2208 -17.1897 -17.1897 -8.4928 -8.4928 -8.4638 -8.4638 -7.4702 -7.4702 -7.3444 -7.3444 -4.1324 -4.1324 -3.8633 -3.8633 -2.4236 -2.4236 -2.1812 -2.1812 -2.1031 -2.1031 -1.6770 -1.6770 3.4424 3.4424 3.5014 3.5014 4.1373 4.1373 5.1583 5.1583 5.2709 5.2709 6.3933 6.3933 7.0791 7.0791 7.2137 7.2137 7.2773 7.2773 7.3617 7.3617 7.5942 7.5942 7.7403 7.7403 12.5543 12.5543 12.9859 12.9859 13.0008 13.0008 13.6228 13.6228 13.9324 13.9324 k =-0.0319 0.0729 1.2471 ( 4872 PWs) bands (ev): -17.2209 -17.2209 -17.1902 -17.1902 -8.4963 -8.4963 -8.4671 -8.4671 -7.4700 -7.4700 -7.3457 -7.3457 -4.1291 -4.1291 -3.8628 -3.8628 -2.4188 -2.4188 -2.1821 -2.1821 -2.0977 -2.0977 -1.6771 -1.6771 3.4527 3.4527 3.5127 3.5127 4.1424 4.1424 5.1602 5.1602 5.2729 5.2729 6.3920 6.3920 7.0669 7.0669 7.1996 7.1996 7.2826 7.2826 7.3676 7.3676 7.5832 7.5832 7.7394 7.7394 12.5415 12.5415 12.9914 12.9914 12.9941 12.9941 13.6050 13.6050 13.9405 13.9406 k =-0.0399 0.0912 1.2471 ( 4876 PWs) bands (ev): -17.2210 -17.2210 -17.1910 -17.1910 -8.5009 -8.5009 -8.4711 -8.4711 -7.4697 -7.4697 -7.3473 -7.3473 -4.1248 -4.1248 -3.8622 -3.8622 -2.4126 -2.4126 -2.1829 -2.1829 -2.0913 -2.0913 -1.6772 -1.6772 3.4660 3.4660 3.5271 3.5271 4.1490 4.1490 5.1627 5.1627 5.2754 5.2754 6.3902 6.3902 7.0521 7.0521 7.1831 7.1831 7.2881 7.2881 7.3739 7.3739 7.5694 7.5694 7.7382 7.7382 12.5258 12.5258 12.9810 12.9810 13.0031 13.0031 13.5822 13.5822 13.9512 13.9512 k =-0.0479 0.1094 1.2471 ( 4880 PWs) bands (ev): -17.2211 -17.2211 -17.1919 -17.1919 -8.5069 -8.5069 -8.4757 -8.4757 -7.4694 -7.4694 -7.3492 -7.3492 -4.1196 -4.1196 -3.8615 -3.8615 -2.4051 -2.4051 -2.1833 -2.1833 -2.0840 -2.0840 -1.6774 -1.6774 3.4822 3.4822 3.5447 3.5447 4.1571 4.1571 5.1656 5.1656 5.2784 5.2784 6.3881 6.3881 7.0353 7.0353 7.1649 7.1649 7.2936 7.2936 7.3803 7.3803 7.5528 7.5528 7.7367 7.7367 12.5076 12.5076 12.9677 12.9677 13.0147 13.0147 13.5547 13.5547 13.9641 13.9641 k =-0.0479 0.1094 1.2471 ( 4880 PWs) bands (ev): -17.2211 -17.2211 -17.1919 -17.1919 -8.5069 -8.5069 -8.4757 -8.4757 -7.4694 -7.4694 -7.3492 -7.3492 -4.1196 -4.1196 -3.8615 -3.8615 -2.4051 -2.4051 -2.1833 -2.1833 -2.0840 -2.0840 -1.6774 -1.6774 3.4822 3.4822 3.5447 3.5447 4.1571 4.1571 5.1656 5.1656 5.2784 5.2784 6.3881 6.3881 7.0353 7.0353 7.1649 7.1649 7.2936 7.2936 7.3803 7.3803 7.5528 7.5528 7.7367 7.7367 12.5076 12.5076 12.9677 12.9677 13.0147 13.0147 13.5547 13.5547 13.9641 13.9641 k =-0.0545 0.1246 1.2306 ( 4874 PWs) bands (ev): -17.2212 -17.2212 -17.1927 -17.1927 -8.5140 -8.5140 -8.4792 -8.4792 -7.4692 -7.4692 -7.3511 -7.3511 -4.1143 -4.1143 -3.8606 -3.8606 -2.3976 -2.3976 -2.1832 -2.1832 -2.0770 -2.0770 -1.6775 -1.6775 3.4945 3.4945 3.5670 3.5670 4.1653 4.1653 5.1682 5.1682 5.2815 5.2815 6.3861 6.3861 7.0193 7.0193 7.1484 7.1484 7.2976 7.2976 7.3850 7.3850 7.5370 7.5370 7.7347 7.7347 12.4896 12.4896 12.9537 12.9537 13.0262 13.0262 13.5283 13.5283 13.9767 13.9768 k =-0.0612 0.1398 1.2140 ( 4874 PWs) bands (ev): -17.2215 -17.2215 -17.1937 -17.1937 -8.5244 -8.5244 -8.4817 -8.4817 -7.4693 -7.4693 -7.3534 -7.3534 -4.1081 -4.1081 -3.8591 -3.8591 -2.3887 -2.3887 -2.1821 -2.1821 -2.0688 -2.0688 -1.6775 -1.6775 3.5017 3.5017 3.6026 3.6026 4.1751 4.1751 5.1700 5.1700 5.2859 5.2859 6.3838 6.3838 7.0012 7.0012 7.1309 7.1309 7.3006 7.3006 7.3885 7.3885 7.5194 7.5194 7.7314 7.7314 12.4675 12.4675 12.9372 12.9372 13.0397 13.0397 13.4990 13.4990 13.9912 13.9912 k =-0.0678 0.1550 1.1974 ( 4868 PWs) bands (ev): -17.2219 -17.2219 -17.1948 -17.1948 -8.5380 -8.5380 -8.4832 -8.4832 -7.4696 -7.4696 -7.3561 -7.3561 -4.1009 -4.1009 -3.8572 -3.8572 -2.3785 -2.3785 -2.1799 -2.1799 -2.0597 -2.0597 -1.6774 -1.6774 3.5056 3.5056 3.6493 3.6493 4.1866 4.1866 5.1707 5.1707 5.2919 5.2919 6.3811 6.3811 6.9812 6.9812 7.1125 7.1125 7.3024 7.3024 7.3905 7.3905 7.5001 7.5001 7.7266 7.7266 12.4412 12.4412 12.9192 12.9192 13.0550 13.0550 13.4671 13.4671 14.0075 14.0075 k =-0.0745 0.1702 1.1808 ( 4857 PWs) bands (ev): -17.2225 -17.2225 -17.1960 -17.1960 -8.5542 -8.5542 -8.4839 -8.4839 -7.4702 -7.4702 -7.3592 -7.3592 -4.0928 -4.0928 -3.8547 -3.8547 -2.3671 -2.3671 -2.1767 -2.1767 -2.0497 -2.0497 -1.6773 -1.6773 3.5079 3.5079 3.7053 3.7053 4.1997 4.1997 5.1698 5.1698 5.2999 5.2999 6.3781 6.3781 6.9594 6.9594 7.0936 7.0936 7.3030 7.3030 7.3911 7.3911 7.4795 7.4795 7.7206 7.7206 12.4107 12.4107 12.9010 12.9010 13.0718 13.0718 13.4333 13.4333 14.0254 14.0254 k =-0.0811 0.1854 1.1642 ( 4855 PWs) bands (ev): -17.2231 -17.2231 -17.1973 -17.1973 -8.5728 -8.5728 -8.4842 -8.4842 -7.4710 -7.4710 -7.3627 -7.3627 -4.0837 -4.0837 -3.8517 -3.8517 -2.3545 -2.3545 -2.1723 -2.1723 -2.0390 -2.0390 -1.6771 -1.6771 3.5093 3.5093 3.7693 3.7693 4.2145 4.2145 5.1668 5.1668 5.3101 5.3101 6.3747 6.3747 6.9363 6.9363 7.0741 7.0741 7.3021 7.3021 7.3900 7.3900 7.4577 7.4577 7.7133 7.7133 12.3759 12.3759 12.8834 12.8834 13.0899 13.0899 13.3982 13.3982 14.0449 14.0449 k =-0.0878 0.2006 1.1476 ( 4861 PWs) bands (ev): -17.2239 -17.2239 -17.1986 -17.1986 -8.5933 -8.5933 -8.4841 -8.4841 -7.4721 -7.4721 -7.3664 -7.3664 -4.0739 -4.0739 -3.8483 -3.8483 -2.3408 -2.3408 -2.1667 -2.1667 -2.0277 -2.0277 -1.6768 -1.6768 3.5104 3.5104 3.8407 3.8407 4.2310 4.2310 5.1616 5.1616 5.3226 5.3226 6.3708 6.3708 6.9118 6.9118 7.0543 7.0543 7.2996 7.2996 7.3872 7.3872 7.4354 7.4354 7.7050 7.7050 12.3370 12.3370 12.8669 12.8669 13.1084 13.1084 13.3627 13.3627 14.0655 14.0655 k =-0.0944 0.2158 1.1311 ( 4863 PWs) bands (ev): -17.2248 -17.2248 -17.2000 -17.2000 -8.6156 -8.6156 -8.4839 -8.4839 -7.4734 -7.4734 -7.3705 -7.3705 -4.0633 -4.0633 -3.8444 -3.8444 -2.3261 -2.3261 -2.1597 -2.1597 -2.0160 -2.0160 -1.6765 -1.6765 3.5112 3.5112 3.9189 3.9189 4.2491 4.2491 5.1541 5.1541 5.3374 5.3374 6.3663 6.3663 6.8863 6.8863 7.0342 7.0342 7.2949 7.2949 7.3818 7.3818 7.4138 7.4138 7.6957 7.6957 12.2943 12.2943 12.8519 12.8519 13.1259 13.1259 13.3289 13.3289 14.0871 14.0871 k =-0.1011 0.2309 1.1145 ( 4865 PWs) bands (ev): -17.2257 -17.2257 -17.2015 -17.2015 -8.6393 -8.6393 -8.4834 -8.4834 -7.4749 -7.4749 -7.3748 -7.3748 -4.0520 -4.0520 -3.8401 -3.8401 -2.3106 -2.3106 -2.1515 -2.1515 -2.0039 -2.0039 -1.6760 -1.6760 3.5119 3.5119 4.0034 4.0034 4.2689 4.2689 5.1444 5.1444 5.3543 5.3543 6.3611 6.3611 6.8600 6.8600 7.0140 7.0140 7.2875 7.2875 7.3719 7.3719 7.3959 7.3959 7.6856 7.6856 12.2482 12.2482 12.8385 12.8385 13.1389 13.1389 13.3004 13.3004 14.1091 14.1091 k =-0.1077 0.2461 1.0979 ( 4861 PWs) bands (ev): -17.2268 -17.2268 -17.2031 -17.2031 -8.6641 -8.6641 -8.4829 -8.4829 -7.4767 -7.4767 -7.3794 -7.3794 -4.0401 -4.0401 -3.8355 -3.8355 -2.2944 -2.2944 -2.1420 -2.1420 -1.9916 -1.9916 -1.6756 -1.6756 3.5125 3.5125 4.0937 4.0937 4.2904 4.2904 5.1326 5.1326 5.3731 5.3731 6.3551 6.3551 6.8332 6.8332 6.9938 6.9938 7.2763 7.2763 7.3562 7.3562 7.3839 7.3839 7.6748 7.6748 12.1991 12.1991 12.8268 12.8268 13.1407 13.1407 13.2842 13.2842 14.1314 14.1314 k =-0.1144 0.2613 1.0813 ( 4861 PWs) bands (ev): -17.2279 -17.2279 -17.2047 -17.2047 -8.6900 -8.6900 -8.4823 -8.4823 -7.4786 -7.4786 -7.3841 -7.3841 -4.0276 -4.0276 -3.8304 -3.8304 -2.2776 -2.2776 -2.1311 -2.1311 -1.9792 -1.9792 -1.6750 -1.6750 3.5131 3.5131 4.1890 4.1890 4.3138 4.3138 5.1186 5.1186 5.3936 5.3936 6.3481 6.3481 6.8062 6.8062 6.9736 6.9736 7.2603 7.2603 7.3390 7.3390 7.3751 7.3751 7.6637 7.6637 12.1474 12.1474 12.8167 12.8167 13.1257 13.1257 13.2861 13.2861 14.1533 14.1533 k =-0.1210 0.2765 1.0647 ( 4857 PWs) bands (ev): -17.2290 -17.2290 -17.2064 -17.2064 -8.7167 -8.7167 -8.4816 -8.4816 -7.4808 -7.4808 -7.3890 -7.3890 -4.0147 -4.0147 -3.8251 -3.8251 -2.2604 -2.2604 -2.1189 -2.1189 -1.9666 -1.9666 -1.6745 -1.6745 3.5136 3.5136 4.2875 4.2875 4.3405 4.3405 5.1027 5.1027 5.4158 5.4158 6.3398 6.3398 6.7793 6.7793 6.9535 6.9535 7.2391 7.2391 7.3233 7.3233 7.3669 7.3669 7.6522 7.6522 12.0936 12.0936 12.8081 12.8081 13.0973 13.0973 13.3029 13.3029 14.1746 14.1746 k =-0.1277 0.2917 1.0481 ( 4854 PWs) bands (ev): -17.2303 -17.2303 -17.2081 -17.2081 -8.7439 -8.7439 -8.4808 -8.4808 -7.4832 -7.4832 -7.3941 -7.3941 -4.0013 -4.0013 -3.8196 -3.8196 -2.2428 -2.2428 -2.1055 -2.1055 -1.9541 -1.9541 -1.6740 -1.6740 3.5142 3.5142 4.3584 4.3584 4.4005 4.4005 5.0849 5.0849 5.4393 5.4393 6.3299 6.3299 6.7528 6.7528 6.9335 6.9335 7.2136 7.2136 7.3095 7.3095 7.3588 7.3588 7.6408 7.6408 12.0381 12.0381 12.8008 12.8008 13.0621 13.0621 13.3280 13.3280 14.1946 14.1946 k =-0.1343 0.3069 1.0315 ( 4852 PWs) bands (ev): -17.2316 -17.2316 -17.2098 -17.2098 -8.7715 -8.7715 -8.4800 -8.4800 -7.4857 -7.4857 -7.3992 -7.3992 -3.9877 -3.9877 -3.8138 -3.8138 -2.2251 -2.2251 -2.0909 -2.0909 -1.9417 -1.9417 -1.6734 -1.6734 3.5147 3.5147 4.3894 4.3894 4.5057 4.5057 5.0654 5.0654 5.4641 5.4641 6.3183 6.3183 6.7273 6.7273 6.9136 6.9136 7.1848 7.1848 7.2967 7.2967 7.3506 7.3506 7.6295 7.6295 11.9814 11.9814 12.7947 12.7947 13.0243 13.0243 13.3575 13.3575 14.2130 14.2130 k =-0.1410 0.3221 1.0150 ( 4856 PWs) bands (ev): -17.2329 -17.2329 -17.2115 -17.2115 -8.7992 -8.7992 -8.4793 -8.4793 -7.4883 -7.4883 -7.4044 -7.4044 -3.9738 -3.9738 -3.8078 -3.8078 -2.2073 -2.2073 -2.0751 -2.0751 -1.9294 -1.9294 -1.6730 -1.6730 3.5153 3.5153 4.4194 4.4194 4.6164 4.6164 5.0443 5.0443 5.4900 5.4900 6.3044 6.3044 6.7031 6.7031 6.8937 6.8937 7.1541 7.1541 7.2842 7.2842 7.3426 7.3426 7.6185 7.6185 11.9240 11.9240 12.7895 12.7895 12.9858 12.9858 13.3895 13.3895 14.2291 14.2291 k =-0.1476 0.3373 0.9984 ( 4858 PWs) bands (ev): -17.2342 -17.2342 -17.2132 -17.2132 -8.8269 -8.8269 -8.4784 -8.4784 -7.4910 -7.4910 -7.4095 -7.4095 -3.9598 -3.9598 -3.8018 -3.8018 -2.1896 -2.1896 -2.0584 -2.0584 -1.9174 -1.9174 -1.6726 -1.6726 3.5159 3.5159 4.4505 4.4505 4.7297 4.7297 5.0218 5.0218 5.5169 5.5169 6.2881 6.2881 6.6806 6.6806 6.8739 6.8739 7.1220 7.1220 7.2716 7.2716 7.3347 7.3347 7.6079 7.6079 11.8662 11.8662 12.7849 12.7849 12.9477 12.9477 13.4229 13.4229 14.2424 14.2424 k =-0.1543 0.3525 0.9818 ( 4849 PWs) bands (ev): -17.2355 -17.2355 -17.2149 -17.2149 -8.8543 -8.8543 -8.4776 -8.4776 -7.4938 -7.4938 -7.4147 -7.4147 -3.9457 -3.9457 -3.7957 -3.7957 -2.1719 -2.1719 -2.0408 -2.0408 -1.9055 -1.9055 -1.6723 -1.6723 3.5165 3.5165 4.4832 4.4832 4.8446 4.8446 4.9980 4.9980 5.5446 5.5446 6.2689 6.2689 6.6601 6.6601 6.8540 6.8540 7.0892 7.0892 7.2588 7.2588 7.3272 7.3272 7.5979 7.5979 11.8084 11.8084 12.7807 12.7807 12.9109 12.9109 13.4569 13.4569 14.2522 14.2523 k =-0.1609 0.3677 0.9652 ( 4845 PWs) bands (ev): -17.2369 -17.2369 -17.2166 -17.2166 -8.8813 -8.8813 -8.4768 -8.4768 -7.4967 -7.4967 -7.4198 -7.4198 -3.9317 -3.9317 -3.7896 -3.7896 -2.1544 -2.1544 -2.0227 -2.0227 -1.8940 -1.8940 -1.6722 -1.6722 3.5171 3.5171 4.5172 4.5172 4.9599 4.9599 4.9736 4.9736 5.5730 5.5730 6.2467 6.2467 6.6420 6.6420 6.8341 6.8341 7.0561 7.0561 7.2460 7.2460 7.3201 7.3201 7.5886 7.5886 11.7510 11.7510 12.7759 12.7759 12.8764 12.8764 13.4906 13.4906 14.2578 14.2578 k =-0.1676 0.3829 0.9486 ( 4843 PWs) bands (ev): -17.2382 -17.2382 -17.2182 -17.2182 -8.9078 -8.9078 -8.4760 -8.4760 -7.4995 -7.4995 -7.4248 -7.4248 -3.9177 -3.9177 -3.7836 -3.7836 -2.1371 -2.1371 -2.0042 -2.0042 -1.8828 -1.8828 -1.6722 -1.6722 3.5178 3.5178 4.5527 4.5527 4.9476 4.9476 5.0758 5.0758 5.6019 5.6019 6.2213 6.2213 6.6264 6.6264 6.8141 6.8141 7.0231 7.0231 7.2333 7.2333 7.3134 7.3134 7.5800 7.5800 11.6945 11.6945 12.7692 12.7692 12.8461 12.8461 13.5236 13.5236 14.2581 14.2581 k =-0.1742 0.3981 0.9320 ( 4850 PWs) bands (ev): -17.2395 -17.2395 -17.2198 -17.2198 -8.9334 -8.9334 -8.4753 -8.4753 -7.5024 -7.5024 -7.4297 -7.4297 -3.9040 -3.9040 -3.7778 -3.7778 -2.1200 -2.1200 -1.9855 -1.9855 -1.8719 -1.8719 -1.6725 -1.6725 3.5185 3.5185 4.5895 4.5895 4.9215 4.9215 5.1902 5.1902 5.6312 5.6312 6.1927 6.1927 6.6134 6.6134 6.7939 6.7939 6.9904 6.9904 7.2212 7.2212 7.3073 7.3073 7.5722 7.5722 11.6391 11.6391 12.7575 12.7575 12.8229 12.8229 13.5550 13.5550 14.2522 14.2523 k =-0.1809 0.4133 0.9155 ( 4845 PWs) bands (ev): -17.2408 -17.2408 -17.2214 -17.2214 -8.9582 -8.9582 -8.4745 -8.4745 -7.5052 -7.5052 -7.4345 -7.4345 -3.8906 -3.8906 -3.7721 -3.7721 -2.1032 -2.1032 -1.9671 -1.9671 -1.8614 -1.8614 -1.6729 -1.6729 3.5192 3.5192 4.6276 4.6276 4.8952 4.8952 5.3025 5.3025 5.6608 5.6608 6.1612 6.1612 6.6028 6.6028 6.7736 6.7736 6.9585 6.9585 7.2099 7.2099 7.3018 7.3018 7.5651 7.5651 11.5853 11.5853 12.7387 12.7387 12.8091 12.8091 13.5842 13.5842 14.2396 14.2396 k =-0.1875 0.4285 0.8989 ( 4839 PWs) bands (ev): -17.2421 -17.2421 -17.2229 -17.2229 -8.9819 -8.9819 -8.4738 -8.4738 -7.5080 -7.5080 -7.4390 -7.4390 -3.8775 -3.8775 -3.7666 -3.7666 -2.0867 -2.0867 -1.9490 -1.9490 -1.8511 -1.8511 -1.6737 -1.6737 3.5198 3.5198 4.6669 4.6669 4.8690 4.8690 5.4116 5.4116 5.6904 5.6904 6.1270 6.1270 6.5944 6.5944 6.7531 6.7531 6.9274 6.9274 7.1999 7.1999 7.2969 7.2969 7.5588 7.5588 11.5333 11.5333 12.7149 12.7149 12.8027 12.8027 13.6103 13.6103 14.2201 14.2202 k =-0.1942 0.4436 0.8823 ( 4833 PWs) bands (ev): -17.2433 -17.2433 -17.2243 -17.2243 -9.0044 -9.0044 -8.4732 -8.4732 -7.5106 -7.5106 -7.4434 -7.4434 -3.8649 -3.8649 -3.7615 -3.7615 -2.0707 -2.0707 -1.9317 -1.9317 -1.8411 -1.8411 -1.6747 -1.6747 3.5205 3.5205 4.7073 4.7073 4.8431 4.8431 5.5164 5.5164 5.7199 5.7199 6.0903 6.0903 6.5881 6.5881 6.7326 6.7326 6.8976 6.8976 7.1915 7.1915 7.2926 7.2926 7.5532 7.5532 11.4836 11.4836 12.6896 12.6896 12.8001 12.8001 13.6328 13.6328 14.1952 14.1952 k =-0.2008 0.4588 0.8657 ( 4829 PWs) bands (ev): -17.2444 -17.2444 -17.2257 -17.2257 -9.0256 -9.0256 -8.4726 -8.4726 -7.5132 -7.5132 -7.4475 -7.4475 -3.8528 -3.8528 -3.7567 -3.7567 -2.0551 -2.0551 -1.9154 -1.9154 -1.8314 -1.8314 -1.6759 -1.6759 3.5212 3.5212 4.7485 4.7485 4.8178 4.8178 5.6156 5.6156 5.7495 5.7495 6.0517 6.0517 6.5834 6.5834 6.7120 6.7120 6.8691 6.8691 7.1850 7.1850 7.2890 7.2890 7.5483 7.5483 11.4364 11.4364 12.6649 12.6649 12.7994 12.7994 13.6509 13.6509 14.1668 14.1668 k =-0.2075 0.4740 0.8491 ( 4829 PWs) bands (ev): -17.2455 -17.2455 -17.2269 -17.2269 -9.0453 -9.0453 -8.4720 -8.4720 -7.5156 -7.5156 -7.4513 -7.4513 -3.8413 -3.8413 -3.7523 -3.7523 -2.0400 -2.0400 -1.9004 -1.9004 -1.8219 -1.8219 -1.6774 -1.6774 3.5218 3.5218 4.7892 4.7892 4.7948 4.7948 5.7071 5.7071 5.7798 5.7798 6.0117 6.0117 6.5801 6.5801 6.6916 6.6916 6.8424 6.8424 7.1809 7.1809 7.2860 7.2860 7.5440 7.5440 11.3922 11.3922 12.6415 12.6415 12.7997 12.7997 13.6642 13.6642 14.1374 14.1374 k =-0.2141 0.4892 0.8325 ( 4831 PWs) bands (ev): -17.2465 -17.2465 -17.2281 -17.2281 -9.0635 -9.0635 -8.4714 -8.4714 -7.5178 -7.5178 -7.4548 -7.4548 -3.8305 -3.8305 -3.7484 -3.7484 -2.0257 -2.0257 -1.8868 -1.8868 -1.8127 -1.8127 -1.6790 -1.6790 3.5225 3.5225 4.7703 4.7703 4.8328 4.8328 5.7821 5.7821 5.8179 5.8179 5.9710 5.9710 6.5780 6.5780 6.6715 6.6715 6.8175 6.8175 7.1791 7.1791 7.2835 7.2835 7.5403 7.5403 11.3511 11.3511 12.6200 12.6200 12.8005 12.8005 13.6728 13.6728 14.1087 14.1087 k =-0.2207 0.5044 0.8160 ( 4835 PWs) bands (ev): -17.2474 -17.2474 -17.2292 -17.2292 -9.0800 -9.0800 -8.4710 -8.4710 -7.5199 -7.5199 -7.4581 -7.4581 -3.8205 -3.8205 -3.7449 -3.7449 -2.0121 -2.0121 -1.8749 -1.8749 -1.8038 -1.8038 -1.6809 -1.6809 3.5230 3.5230 4.7489 4.7489 4.8750 4.8750 5.8217 5.8217 5.8793 5.8793 5.9325 5.9325 6.5766 6.5766 6.6520 6.6520 6.7946 6.7946 7.1799 7.1799 7.2816 7.2816 7.5372 7.5372 11.3135 11.3135 12.6005 12.6005 12.8017 12.8017 13.6769 13.6769 14.0818 14.0818 k =-0.2274 0.5196 0.7994 ( 4827 PWs) bands (ev): -17.2482 -17.2482 -17.2301 -17.2301 -9.0948 -9.0948 -8.4705 -8.4705 -7.5218 -7.5218 -7.4610 -7.4610 -3.8113 -3.8113 -3.7419 -3.7419 -1.9995 -1.9995 -1.8648 -1.8648 -1.7952 -1.7952 -1.6827 -1.6827 3.5236 3.5236 4.7293 4.7293 4.9168 4.9168 5.8464 5.8464 5.8853 5.8853 5.9540 5.9540 6.5758 6.5758 6.6334 6.6334 6.7740 6.7740 7.1830 7.1830 7.2802 7.2802 7.5346 7.5346 11.2797 11.2797 12.5832 12.5832 12.8030 12.8030 13.6772 13.6772 14.0570 14.0570 k =-0.2340 0.5348 0.7828 ( 4829 PWs) bands (ev): -17.2490 -17.2490 -17.2309 -17.2309 -9.1077 -9.1077 -8.4702 -8.4702 -7.5234 -7.5234 -7.4635 -7.4635 -3.8031 -3.8031 -3.7394 -3.7394 -1.9879 -1.9879 -1.8564 -1.8564 -1.7873 -1.7873 -1.6846 -1.6846 3.5241 3.5241 4.7117 4.7117 4.9573 4.9573 5.8385 5.8385 5.8775 5.8775 6.0117 6.0117 6.5751 6.5751 6.6162 6.6162 6.7557 6.7557 7.1882 7.1882 7.2792 7.2792 7.5324 7.5324 11.2498 11.2498 12.5681 12.5681 12.8044 12.8044 13.6746 13.6746 14.0347 14.0347 k =-0.2407 0.5500 0.7662 ( 4826 PWs) bands (ev): -17.2496 -17.2496 -17.2317 -17.2317 -9.1188 -9.1188 -8.4699 -8.4699 -7.5249 -7.5249 -7.4657 -7.4657 -3.7959 -3.7959 -3.7374 -3.7374 -1.9777 -1.9777 -1.8496 -1.8496 -1.7802 -1.7802 -1.6863 -1.6863 3.5245 3.5245 4.6964 4.6964 4.9959 4.9959 5.8021 5.8021 5.8958 5.8958 6.0617 6.0617 6.5741 6.5741 6.6012 6.6012 6.7400 6.7400 7.1947 7.1947 7.2786 7.2786 7.5306 7.5306 11.2241 11.2241 12.5553 12.5553 12.8056 12.8056 13.6703 13.6703 14.0149 14.0149 k =-0.2473 0.5652 0.7496 ( 4824 PWs) bands (ev): -17.2501 -17.2501 -17.2323 -17.2323 -9.1280 -9.1280 -8.4696 -8.4696 -7.5260 -7.5260 -7.4675 -7.4675 -3.7897 -3.7897 -3.7358 -3.7358 -1.9689 -1.9689 -1.8443 -1.8443 -1.7741 -1.7741 -1.6879 -1.6879 3.5249 3.5249 4.6836 4.6836 5.0313 5.0313 5.7668 5.7668 5.9130 5.9130 6.1026 6.1026 6.5717 6.5717 6.5896 6.5896 6.7268 6.7268 7.2018 7.2018 7.2782 7.2782 7.5292 7.5292 11.2029 11.2029 12.5449 12.5449 12.8068 12.8068 13.6652 13.6652 13.9978 13.9978 k =-0.2540 0.5804 0.7330 ( 4820 PWs) bands (ev): -17.2505 -17.2505 -17.2327 -17.2327 -9.1351 -9.1351 -8.4694 -8.4694 -7.5270 -7.5270 -7.4689 -7.4689 -3.7848 -3.7848 -3.7347 -3.7347 -1.9618 -1.9618 -1.8403 -1.8403 -1.7692 -1.7692 -1.6891 -1.6891 3.5251 3.5251 4.6734 4.6734 5.0619 5.0619 5.7358 5.7358 5.9271 5.9271 6.1342 6.1342 6.5665 6.5665 6.5834 6.5834 6.7165 6.7165 7.2086 7.2086 7.2780 7.2780 7.5281 7.5281 11.1862 11.1862 12.5367 12.5367 12.8077 12.8077 13.6603 13.6603 13.9839 13.9839 k =-0.2606 0.5956 0.7164 ( 4822 PWs) bands (ev): -17.2508 -17.2508 -17.2331 -17.2331 -9.1403 -9.1403 -8.4693 -8.4693 -7.5276 -7.5276 -7.4699 -7.4699 -3.7812 -3.7812 -3.7340 -3.7340 -1.9566 -1.9566 -1.8376 -1.8376 -1.7657 -1.7657 -1.6900 -1.6900 3.5254 3.5254 4.6661 4.6661 5.0860 5.0860 5.7114 5.7114 5.9376 5.9376 6.1566 6.1566 6.5601 6.5601 6.5812 6.5812 6.7090 6.7090 7.2141 7.2141 7.2780 7.2780 7.5274 7.5274 11.1741 11.1741 12.5309 12.5309 12.8084 12.8084 13.6563 13.6563 13.9736 13.9736 k =-0.2673 0.6108 0.6999 ( 4820 PWs) bands (ev): -17.2510 -17.2510 -17.2333 -17.2333 -9.1434 -9.1434 -8.4692 -8.4692 -7.5280 -7.5280 -7.4705 -7.4705 -3.7790 -3.7790 -3.7336 -3.7336 -1.9534 -1.9534 -1.8361 -1.8361 -1.7635 -1.7635 -1.6906 -1.6906 3.5255 3.5255 4.6617 4.6617 5.1015 5.1015 5.6957 5.6957 5.9441 5.9441 6.1699 6.1699 6.5555 6.5555 6.5804 6.5804 6.7044 6.7044 7.2178 7.2178 7.2780 7.2780 7.5270 7.5270 11.1669 11.1669 12.5274 12.5274 12.8088 12.8088 13.6537 13.6537 13.9671 13.9671 k =-0.2739 0.6260 0.6833 ( 4819 PWs) bands (ev): -17.2510 -17.2510 -17.2333 -17.2333 -9.1444 -9.1444 -8.4691 -8.4691 -7.5282 -7.5282 -7.4707 -7.4707 -3.7782 -3.7782 -3.7335 -3.7335 -1.9523 -1.9523 -1.8356 -1.8356 -1.7628 -1.7628 -1.6908 -1.6908 3.5255 3.5255 4.6602 4.6602 5.1069 5.1069 5.6902 5.6902 5.9463 5.9463 6.1744 6.1744 6.5539 6.5539 6.5803 6.5803 6.7029 6.7029 7.2191 7.2191 7.2781 7.2781 7.5268 7.5268 11.1645 11.1645 12.5262 12.5262 12.8090 12.8090 13.6528 13.6528 13.9650 13.9650 k =-0.2739 0.6260 0.6833 ( 4819 PWs) bands (ev): -17.2510 -17.2510 -17.2333 -17.2333 -9.1444 -9.1444 -8.4691 -8.4691 -7.5282 -7.5282 -7.4707 -7.4707 -3.7782 -3.7782 -3.7335 -3.7335 -1.9523 -1.9523 -1.8356 -1.8356 -1.7628 -1.7628 -1.6908 -1.6908 3.5255 3.5255 4.6602 4.6602 5.1069 5.1069 5.6902 5.6902 5.9463 5.9463 6.1744 6.1744 6.5539 6.5539 6.5803 6.5803 6.7029 6.7029 7.2191 7.2191 7.2781 7.2781 7.5268 7.5268 11.1645 11.1645 12.5262 12.5262 12.8090 12.8090 13.6528 13.6528 13.9650 13.9650 k =-0.2673 0.6107 0.6666 ( 4819 PWs) bands (ev): -17.2530 -17.2530 -17.2304 -17.2304 -9.1430 -9.1430 -8.4630 -8.4630 -7.5314 -7.5314 -7.4720 -7.4720 -3.7821 -3.7821 -3.7277 -3.7277 -1.9562 -1.9562 -1.8312 -1.8312 -1.7632 -1.7632 -1.6899 -1.6899 3.4998 3.4998 4.6495 4.6495 5.1033 5.1033 5.6792 5.6792 5.9398 5.9398 6.1703 6.1703 6.5492 6.5492 6.5928 6.5928 6.6946 6.6946 7.2148 7.2148 7.2711 7.2711 7.5416 7.5416 11.1548 11.1548 12.5510 12.5510 12.8135 12.8135 13.6818 13.6818 14.0020 14.0020 k =-0.2606 0.5954 0.6500 ( 4823 PWs) bands (ev): -17.2552 -17.2552 -17.2275 -17.2275 -9.1416 -9.1416 -8.4588 -8.4588 -7.5344 -7.5344 -7.4728 -7.4728 -3.7859 -3.7859 -3.7221 -3.7221 -1.9603 -1.9603 -1.8270 -1.8270 -1.7644 -1.7644 -1.6878 -1.6878 3.4821 3.4821 4.6418 4.6418 5.1012 5.1012 5.6690 5.6690 5.9332 5.9332 6.1677 6.1677 6.5465 6.5465 6.6022 6.6022 6.6911 6.6911 7.2117 7.2117 7.2648 7.2648 7.5566 7.5566 11.1443 11.1443 12.5675 12.5675 12.8084 12.8084 13.7075 13.7075 14.0354 14.0354 k =-0.2539 0.5802 0.6333 ( 4825 PWs) bands (ev): -17.2576 -17.2576 -17.2248 -17.2248 -9.1402 -9.1402 -8.4568 -8.4568 -7.5372 -7.5372 -7.4731 -7.4731 -3.7895 -3.7895 -3.7168 -3.7168 -1.9644 -1.9644 -1.8231 -1.8231 -1.7664 -1.7664 -1.6848 -1.6848 3.4727 3.4727 4.6369 4.6369 5.1008 5.1008 5.6598 5.6598 5.9266 5.9266 6.1665 6.1665 6.5458 6.5458 6.6075 6.6075 6.6935 6.6935 7.2099 7.2099 7.2592 7.2592 7.5716 7.5716 11.1330 11.1330 12.5755 12.5755 12.7937 12.7937 13.7305 13.7305 14.0648 14.0648 k =-0.2472 0.5649 0.6166 ( 4827 PWs) bands (ev): -17.2601 -17.2601 -17.2222 -17.2222 -9.1389 -9.1389 -8.4569 -8.4569 -7.5396 -7.5396 -7.4729 -7.4729 -3.7930 -3.7930 -3.7117 -3.7117 -1.9684 -1.9684 -1.8195 -1.8195 -1.7688 -1.7688 -1.6809 -1.6809 3.4716 3.4716 4.6349 4.6349 5.1019 5.1019 5.6517 5.6517 5.9200 5.9200 6.1667 6.1667 6.5471 6.5471 6.6090 6.6090 6.7013 6.7013 7.2093 7.2093 7.2543 7.2543 7.5867 7.5867 11.1207 11.1207 12.5749 12.5749 12.7695 12.7695 13.7510 13.7510 14.0901 14.0901 k =-0.2405 0.5496 0.6000 ( 4827 PWs) bands (ev): -17.2628 -17.2628 -17.2197 -17.2197 -9.1377 -9.1377 -8.4591 -8.4591 -7.5418 -7.5418 -7.4722 -7.4722 -3.7963 -3.7963 -3.7070 -3.7070 -1.9722 -1.9722 -1.8167 -1.8167 -1.7713 -1.7713 -1.6763 -1.6763 3.4787 3.4787 4.6357 4.6357 5.1047 5.1047 5.6446 5.6446 5.9134 5.9134 6.1684 6.1684 6.5503 6.5503 6.6083 6.6083 6.7130 6.7130 7.2099 7.2099 7.2502 7.2502 7.6019 7.6019 11.1077 11.1077 12.5658 12.5658 12.7364 12.7364 13.7689 13.7689 14.1114 14.1114 k =-0.2339 0.5344 0.5833 ( 4827 PWs) bands (ev): -17.2657 -17.2657 -17.2174 -17.2174 -9.1366 -9.1366 -8.4633 -8.4633 -7.5436 -7.5436 -7.4710 -7.4710 -3.7995 -3.7995 -3.7025 -3.7025 -1.9758 -1.9758 -1.8148 -1.8148 -1.7734 -1.7734 -1.6713 -1.6713 3.4941 3.4941 4.6393 4.6393 5.1090 5.1090 5.6387 5.6387 5.9069 5.9069 6.1715 6.1715 6.5552 6.5552 6.6068 6.6068 6.7273 6.7273 7.2116 7.2116 7.2468 7.2468 7.6170 7.6170 11.0940 11.0940 12.5480 12.5480 12.6951 12.6951 13.7843 13.7843 14.1287 14.1287 k =-0.2272 0.5191 0.5666 ( 4815 PWs) bands (ev): -17.2688 -17.2688 -17.2153 -17.2153 -9.1356 -9.1356 -8.4697 -8.4697 -7.5451 -7.5451 -7.4693 -7.4693 -3.8026 -3.8026 -3.6984 -3.6984 -1.9790 -1.9790 -1.8144 -1.8144 -1.7747 -1.7747 -1.6661 -1.6661 3.5176 3.5176 4.6458 4.6458 5.1148 5.1148 5.6340 5.6340 5.9006 5.9006 6.1762 6.1762 6.5615 6.5615 6.6059 6.6059 6.7431 6.7431 7.2143 7.2143 7.2444 7.2444 7.6320 7.6320 11.0795 11.0795 12.5217 12.5217 12.6462 12.6462 13.7966 13.7966 14.1415 14.1415 k =-0.2205 0.5038 0.5500 ( 4813 PWs) bands (ev): -17.2720 -17.2720 -17.2132 -17.2132 -9.1347 -9.1347 -8.4780 -8.4780 -7.5462 -7.5462 -7.4671 -7.4671 -3.8055 -3.8055 -3.6946 -3.6946 -1.9818 -1.9818 -1.8155 -1.8155 -1.7750 -1.7750 -1.6606 -1.6606 3.5491 3.5491 4.6550 4.6550 5.1222 5.1222 5.6307 5.6307 5.8946 5.8946 6.1823 6.1823 6.5685 6.5685 6.6065 6.6065 6.7600 6.7600 7.2176 7.2176 7.2433 7.2433 7.6469 7.6469 11.0644 11.0644 12.4869 12.4869 12.5908 12.5908 13.8055 13.8055 14.1169 14.1169 k =-0.2138 0.4886 0.5333 ( 4805 PWs) bands (ev): -17.2754 -17.2754 -17.2114 -17.2114 -9.1340 -9.1340 -8.4881 -8.4881 -7.5470 -7.5470 -7.4645 -7.4645 -3.8083 -3.8083 -3.6911 -3.6911 -1.9843 -1.9843 -1.8182 -1.8182 -1.7741 -1.7741 -1.6551 -1.6551 3.5884 3.5884 4.6669 4.6669 5.1310 5.1310 5.6287 5.6287 5.8888 5.8888 6.1900 6.1900 6.5750 6.5750 6.6101 6.6101 6.7777 6.7777 7.2212 7.2212 7.2438 7.2438 7.6616 7.6616 11.0487 11.0487 12.4436 12.4436 12.5300 12.5300 13.8104 13.8104 14.0769 14.0769 k =-0.2071 0.4733 0.5166 ( 4809 PWs) bands (ev): -17.2788 -17.2788 -17.2096 -17.2096 -9.1335 -9.1335 -8.5000 -8.5000 -7.5474 -7.5474 -7.4614 -7.4614 -3.8109 -3.8109 -3.6880 -3.6880 -1.9863 -1.9863 -1.8220 -1.8220 -1.7725 -1.7725 -1.6496 -1.6496 3.6352 3.6352 4.6814 4.6814 5.1412 5.1412 5.6282 5.6282 5.8832 5.8832 6.1991 6.1991 6.5796 6.5796 6.6178 6.6178 6.7962 6.7962 7.2241 7.2241 7.2467 7.2467 7.6761 7.6761 11.0325 11.0325 12.3919 12.3919 12.4649 12.4649 13.8108 13.8108 14.0318 14.0318 k =-0.2004 0.4580 0.5000 ( 4813 PWs) bands (ev): -17.2824 -17.2824 -17.2080 -17.2080 -9.1332 -9.1332 -8.5136 -8.5136 -7.5473 -7.5473 -7.4579 -7.4579 -3.8134 -3.8134 -3.6852 -3.6852 -1.9879 -1.9879 -1.8267 -1.8267 -1.7703 -1.7703 -1.6442 -1.6442 3.6892 3.6892 4.6985 4.6985 5.1527 5.1527 5.6293 5.6293 5.8780 5.8780 6.2098 6.2098 6.5822 6.5822 6.6298 6.6298 6.8155 6.8155 7.2260 7.2260 7.2523 7.2523 7.6903 7.6903 11.0159 11.0159 12.3319 12.3319 12.3967 12.3967 13.8060 13.8060 13.9818 13.9818 k =-0.1938 0.4428 0.4833 ( 4815 PWs) bands (ev): -17.2862 -17.2862 -17.2066 -17.2066 -9.1333 -9.1333 -8.5286 -8.5286 -7.5469 -7.5469 -7.4539 -7.4539 -3.8158 -3.8158 -3.6828 -3.6828 -1.9891 -1.9891 -1.8320 -1.8320 -1.7679 -1.7679 -1.6390 -1.6390 3.7501 3.7501 4.7181 4.7181 5.1655 5.1655 5.6320 5.6320 5.8731 5.8731 6.2220 6.2220 6.5836 6.5836 6.6450 6.6450 6.8356 6.8356 7.2272 7.2272 7.2604 7.2604 7.7042 7.7042 10.9990 10.9990 12.2643 12.2643 12.3258 12.3258 13.7956 13.7956 13.9270 13.9270 k =-0.1871 0.4275 0.4666 ( 4823 PWs) bands (ev): -17.2900 -17.2900 -17.2053 -17.2053 -9.1336 -9.1336 -8.5449 -8.5449 -7.5460 -7.5460 -7.4496 -7.4496 -3.8180 -3.8180 -3.6807 -3.6807 -1.9898 -1.9898 -1.8376 -1.8376 -1.7655 -1.7655 -1.6338 -1.6338 3.8175 3.8175 4.7401 4.7401 5.1794 5.1794 5.6363 5.6363 5.8686 5.8686 6.2357 6.2357 6.5842 6.5842 6.6627 6.6627 6.8567 6.8567 7.2280 7.2280 7.2704 7.2704 7.7177 7.7177 10.9817 10.9817 12.1904 12.1904 12.2524 12.2524 13.7792 13.7792 13.8677 13.8677 k =-0.1804 0.4122 0.4500 ( 4835 PWs) bands (ev): -17.2939 -17.2939 -17.2042 -17.2042 -9.1344 -9.1344 -8.5623 -8.5623 -7.5448 -7.5448 -7.4449 -7.4449 -3.8201 -3.8201 -3.6789 -3.6789 -1.9901 -1.9901 -1.8434 -1.8434 -1.7630 -1.7630 -1.6289 -1.6289 3.8909 3.8909 4.7644 4.7644 5.1943 5.1943 5.6425 5.6425 5.8644 5.8644 6.2510 6.2510 6.5844 6.5844 6.6824 6.6824 6.8788 6.8788 7.2289 7.2289 7.2819 7.2819 7.7309 7.7309 10.9643 10.9643 12.1117 12.1117 12.1761 12.1761 13.7567 13.7567 13.8042 13.8042 k =-0.1737 0.3970 0.4333 ( 4843 PWs) bands (ev): -17.2978 -17.2978 -17.2032 -17.2032 -9.1356 -9.1356 -8.5806 -8.5806 -7.5431 -7.5431 -7.4399 -7.4399 -3.8221 -3.8221 -3.6775 -3.6775 -1.9899 -1.9899 -1.8493 -1.8493 -1.7607 -1.7607 -1.6242 -1.6242 3.9697 3.9697 4.7909 4.7909 5.2102 5.2102 5.6506 5.6506 5.8606 5.8606 6.2677 6.2677 6.5842 6.5842 6.7037 6.7037 6.9021 6.9021 7.2298 7.2298 7.2948 7.2948 7.7435 7.7435 10.9468 10.9468 12.0298 12.0298 12.0966 12.0966 13.7281 13.7281 13.7368 13.7368 k =-0.1670 0.3817 0.4166 ( 4835 PWs) bands (ev): -17.3018 -17.3018 -17.2023 -17.2023 -9.1374 -9.1374 -8.5995 -8.5995 -7.5409 -7.5409 -7.4346 -7.4346 -3.8239 -3.8239 -3.6764 -3.6764 -1.9893 -1.9893 -1.8552 -1.8552 -1.7586 -1.7586 -1.6197 -1.6197 4.0535 4.0535 4.8194 4.8194 5.2269 5.2269 5.6607 5.6607 5.8572 5.8572 6.2860 6.2860 6.5837 6.5837 6.7264 6.7264 6.9266 6.9266 7.2309 7.2309 7.3088 7.3088 7.7557 7.7557 10.9293 10.9293 11.9458 11.9458 12.0141 12.0141 13.6661 13.6661 13.6936 13.6936 k =-0.1604 0.3664 0.4000 ( 4833 PWs) bands (ev): -17.3058 -17.3058 -17.2015 -17.2015 -9.1397 -9.1397 -8.6189 -8.6189 -7.5384 -7.5384 -7.4290 -7.4290 -3.8256 -3.8256 -3.6756 -3.6756 -1.9883 -1.9883 -1.8611 -1.8611 -1.7567 -1.7567 -1.6154 -1.6154 4.1414 4.1414 4.8499 4.8499 5.2444 5.2444 5.6729 5.6729 5.8541 5.8541 6.3058 6.3058 6.5827 6.5827 6.7503 6.7503 6.9524 6.9524 7.2321 7.2321 7.3238 7.3238 7.7673 7.7673 10.9119 10.9119 11.8605 11.8605 11.9288 11.9288 13.5924 13.5924 13.6534 13.6534 k =-0.1537 0.3512 0.3833 ( 4837 PWs) bands (ev): -17.3099 -17.3099 -17.2008 -17.2008 -9.1426 -9.1426 -8.6385 -8.6385 -7.5355 -7.5355 -7.4232 -7.4232 -3.8272 -3.8272 -3.6751 -3.6751 -1.9870 -1.9870 -1.8668 -1.8668 -1.7550 -1.7550 -1.6114 -1.6114 4.2328 4.2328 4.8821 4.8821 5.2624 5.2624 5.6875 5.6875 5.8514 5.8514 6.3270 6.3270 6.5813 6.5813 6.7752 6.7752 6.9797 6.9797 7.2334 7.2334 7.3399 7.3399 7.7784 7.7784 10.8946 10.8946 11.7746 11.7746 11.8413 11.8413 13.5164 13.5164 13.6080 13.6080 k =-0.1470 0.3359 0.3666 ( 4833 PWs) bands (ev): -17.3139 -17.3139 -17.2003 -17.2003 -9.1462 -9.1462 -8.6582 -8.6582 -7.5322 -7.5322 -7.4172 -7.4172 -3.8287 -3.8287 -3.6749 -3.6749 -1.9852 -1.9852 -1.8724 -1.8724 -1.7535 -1.7535 -1.6077 -1.6077 4.3269 4.3269 4.9159 4.9159 5.2809 5.2809 5.7044 5.7044 5.8491 5.8491 6.3497 6.3497 6.5794 6.5794 6.8010 6.8010 7.0083 7.0083 7.2349 7.2349 7.3567 7.3567 7.7887 7.7887 10.8775 10.8775 11.6886 11.6886 11.7522 11.7522 13.4384 13.4384 13.5578 13.5578 k =-0.1403 0.3206 0.3500 ( 4829 PWs) bands (ev): -17.3179 -17.3179 -17.1999 -17.1999 -9.1505 -9.1505 -8.6776 -8.6776 -7.5286 -7.5286 -7.4111 -7.4111 -3.8300 -3.8300 -3.6749 -3.6749 -1.9832 -1.9832 -1.8779 -1.8779 -1.7523 -1.7523 -1.6042 -1.6042 4.4227 4.4227 4.9511 4.9511 5.2998 5.2998 5.7240 5.7240 5.8472 5.8472 6.3738 6.3738 6.5772 6.5772 6.8274 6.8274 7.0383 7.0383 7.2364 7.2364 7.3744 7.3744 7.7984 7.7984 10.8607 10.8607 11.6025 11.6025 11.6625 11.6625 13.3591 13.3591 13.5032 13.5032 k =-0.1336 0.3053 0.3333 ( 4841 PWs) bands (ev): -17.3219 -17.3219 -17.1995 -17.1995 -9.1556 -9.1556 -8.6966 -8.6966 -7.5247 -7.5247 -7.4049 -7.4049 -3.8313 -3.8313 -3.6752 -3.6752 -1.9809 -1.9809 -1.8831 -1.8831 -1.7513 -1.7513 -1.6009 -1.6009 4.5192 4.5192 4.9876 4.9876 5.3188 5.3188 5.7463 5.7463 5.8458 5.8458 6.3993 6.3993 6.5748 6.5748 6.8542 6.8542 7.0697 7.0697 7.2379 7.2379 7.3926 7.3926 7.8073 7.8073 10.8443 10.8443 11.5162 11.5162 11.5732 11.5732 13.2790 13.2790 13.4447 13.4447 k =-0.1269 0.2901 0.3166 ( 4827 PWs) bands (ev): -17.3258 -17.3258 -17.1993 -17.1993 -9.1614 -9.1614 -8.7149 -8.7149 -7.5205 -7.5205 -7.3986 -7.3986 -3.8324 -3.8324 -3.6756 -3.6756 -1.9783 -1.9783 -1.8880 -1.8880 -1.7505 -1.7505 -1.5980 -1.5980 4.6152 4.6152 5.0250 5.0250 5.3380 5.3380 5.7714 5.7714 5.8451 5.8451 6.4260 6.4260 6.5722 6.5722 6.8812 6.8812 7.1024 7.1024 7.2394 7.2394 7.4114 7.4114 7.8154 7.8154 10.8283 10.8283 11.4292 11.4292 11.4861 11.4861 13.1986 13.1986 13.3824 13.3824 k =-0.1203 0.2748 0.3000 ( 4831 PWs) bands (ev): -17.3297 -17.3297 -17.1991 -17.1991 -9.1680 -9.1680 -8.7325 -8.7325 -7.5160 -7.5160 -7.3924 -7.3924 -3.8334 -3.8334 -3.6763 -3.6763 -1.9755 -1.9755 -1.8927 -1.8927 -1.7500 -1.7500 -1.5952 -1.5952 4.7096 4.7096 5.0633 5.0633 5.3571 5.3571 5.7988 5.7988 5.8457 5.8457 6.4539 6.4539 6.5699 6.5699 6.9083 6.9083 7.1363 7.1363 7.2409 7.2409 7.4305 7.4305 7.8227 7.8227 10.8128 10.8128 11.3408 11.3408 11.4026 11.4026 13.1185 13.1185 13.3169 13.3169 k =-0.1136 0.2595 0.2833 ( 4837 PWs) bands (ev): -17.3334 -17.3334 -17.1990 -17.1990 -9.1754 -9.1754 -8.7491 -8.7491 -7.5114 -7.5114 -7.3861 -7.3861 -3.8344 -3.8344 -3.6771 -3.6771 -1.9726 -1.9726 -1.8971 -1.8971 -1.7496 -1.7496 -1.5927 -1.5927 4.8010 4.8010 5.1021 5.1021 5.3761 5.3761 5.8252 5.8252 5.8511 5.8511 6.4828 6.4828 6.5682 6.5682 6.9352 6.9352 7.1712 7.1712 7.2424 7.2424 7.4499 7.4499 7.8292 7.8292 10.7979 10.7979 11.2511 11.2511 11.3237 11.3237 13.0391 13.0391 13.2482 13.2482 k =-0.1069 0.2443 0.2666 ( 4837 PWs) bands (ev): -17.3370 -17.3370 -17.1990 -17.1990 -9.1834 -9.1834 -8.7646 -8.7646 -7.5067 -7.5067 -7.3800 -7.3800 -3.8352 -3.8352 -3.6781 -3.6781 -1.9696 -1.9696 -1.9011 -1.9011 -1.7495 -1.7495 -1.5905 -1.5905 4.8881 4.8881 5.1413 5.1413 5.3949 5.3949 5.8370 5.8370 5.8747 5.8747 6.5122 6.5122 6.5678 6.5678 6.9617 6.9617 7.2070 7.2070 7.2440 7.2440 7.4695 7.4695 7.8347 7.8347 10.7834 10.7834 11.1607 11.1607 11.2495 11.2495 12.9610 12.9610 13.1769 13.1769 k =-0.1002 0.2290 0.2500 ( 4833 PWs) bands (ev): -17.3406 -17.3406 -17.1990 -17.1990 -9.1921 -9.1921 -8.7790 -8.7790 -7.5019 -7.5019 -7.3739 -7.3739 -3.8360 -3.8360 -3.6792 -3.6792 -1.9666 -1.9666 -1.9048 -1.9048 -1.7496 -1.7496 -1.5884 -1.5884 4.9696 4.9696 5.1808 5.1808 5.4133 5.4133 5.8401 5.8401 5.9106 5.9106 6.5409 6.5409 6.5705 6.5705 6.9875 6.9875 7.2410 7.2410 7.2480 7.2480 7.4890 7.4890 7.8393 7.8393 10.7695 10.7695 11.0707 11.0707 11.1800 11.1800 12.8846 12.8846 13.1034 13.1034 k =-0.0935 0.2137 0.2333 ( 4831 PWs) bands (ev): -17.3439 -17.3439 -17.1991 -17.1991 -9.2012 -9.2012 -8.7921 -8.7921 -7.4970 -7.4970 -7.3680 -7.3680 -3.8366 -3.8366 -3.6804 -3.6804 -1.9636 -1.9636 -1.9081 -1.9081 -1.7498 -1.7498 -1.5866 -1.5866 5.0442 5.0442 5.2204 5.2204 5.4314 5.4314 5.8422 5.8422 5.9502 5.9502 6.5614 6.5614 6.5843 6.5843 7.0125 7.0125 7.2461 7.2461 7.2817 7.2817 7.5083 7.5083 7.8430 7.8430 10.7560 10.7560 10.9822 10.9822 11.1150 11.1150 12.8105 12.8105 13.0282 13.0282 k =-0.0869 0.1985 0.2167 ( 4831 PWs) bands (ev): -17.3471 -17.3471 -17.1991 -17.1991 -9.2108 -9.2108 -8.8041 -8.8041 -7.4922 -7.4922 -7.3624 -7.3624 -3.8372 -3.8372 -3.6816 -3.6816 -1.9607 -1.9607 -1.9109 -1.9109 -1.7502 -1.7502 -1.5850 -1.5850 5.1110 5.1110 5.2599 5.2599 5.4490 5.4490 5.8446 5.8446 5.9911 5.9911 6.5713 6.5713 6.6123 6.6123 7.0364 7.0364 7.2476 7.2476 7.3191 7.3191 7.5272 7.5272 7.8459 7.8459 10.7427 10.7427 10.8963 10.8963 11.0546 11.0546 12.7391 12.7391 12.9522 12.9522 k =-0.0802 0.1832 0.2000 ( 4831 PWs) bands (ev): -17.3502 -17.3502 -17.1993 -17.1993 -9.2205 -9.2205 -8.8148 -8.8148 -7.4874 -7.4874 -7.3569 -7.3569 -3.8377 -3.8377 -3.6829 -3.6829 -1.9581 -1.9581 -1.9133 -1.9133 -1.7507 -1.7507 -1.5835 -1.5835 5.1694 5.1694 5.2992 5.2992 5.4661 5.4661 5.8476 5.8476 6.0314 6.0314 6.5823 6.5823 6.6436 6.6436 7.0588 7.0588 7.2492 7.2492 7.3568 7.3568 7.5457 7.5457 7.8478 7.8478 10.7282 10.7282 10.8149 10.8149 10.9987 10.9987 12.6708 12.6708 12.8765 12.8765 k =-0.0735 0.1679 0.1833 ( 4835 PWs) bands (ev): -17.3530 -17.3530 -17.1994 -17.1994 -9.2303 -9.2303 -8.8243 -8.8243 -7.4828 -7.4828 -7.3518 -7.3518 -3.8382 -3.8382 -3.6842 -3.6842 -1.9557 -1.9557 -1.9152 -1.9152 -1.7513 -1.7513 -1.5823 -1.5823 5.2194 5.2194 5.3378 5.3378 5.4826 5.4826 5.8514 5.8514 6.0691 6.0691 6.5977 6.5977 6.6754 6.6754 7.0796 7.0796 7.2510 7.2510 7.3942 7.3942 7.5636 7.5636 7.8490 7.8490 10.7031 10.7031 10.7484 10.7484 10.9475 10.9475 12.6060 12.6060 12.8020 12.8020 k =-0.0668 0.1527 0.1667 ( 4833 PWs) bands (ev): -17.3557 -17.3557 -17.1996 -17.1996 -9.2400 -9.2400 -8.8328 -8.8328 -7.4784 -7.4784 -7.3470 -7.3470 -3.8386 -3.8386 -3.6854 -3.6854 -1.9537 -1.9537 -1.9165 -1.9165 -1.7520 -1.7520 -1.5812 -1.5812 5.2615 5.2615 5.3752 5.3752 5.4984 5.4984 5.8560 5.8560 6.1020 6.1020 6.6185 6.6185 6.7071 6.7071 7.0984 7.0984 7.2530 7.2530 7.4310 7.4310 7.5807 7.5807 7.8495 7.8495 10.6437 10.6437 10.7208 10.7208 10.9011 10.9011 12.5453 12.5453 12.7300 12.7300 k =-0.0601 0.1374 0.1500 ( 4829 PWs) bands (ev): -17.3581 -17.3581 -17.1998 -17.1998 -9.2493 -9.2493 -8.8402 -8.8402 -7.4742 -7.4742 -7.3425 -7.3425 -3.8389 -3.8389 -3.6867 -3.6867 -1.9521 -1.9521 -1.9172 -1.9172 -1.7527 -1.7527 -1.5802 -1.5802 5.2966 5.2966 5.4104 5.4104 5.5135 5.5135 5.8615 5.8615 6.1290 6.1290 6.6447 6.6447 6.7383 6.7383 7.1150 7.1150 7.2556 7.2556 7.4667 7.4667 7.5970 7.5970 7.8493 7.8493 10.5751 10.5751 10.7079 10.7079 10.8596 10.8596 12.4889 12.4889 12.6615 12.6615 k =-0.0535 0.1221 0.1333 ( 4819 PWs) bands (ev): -17.3603 -17.3603 -17.1999 -17.1999 -9.2582 -9.2582 -8.8465 -8.8465 -7.4704 -7.4704 -7.3384 -7.3384 -3.8392 -3.8392 -3.6878 -3.6878 -1.9509 -1.9509 -1.9175 -1.9175 -1.7534 -1.7534 -1.5794 -1.5794 5.3258 5.3258 5.4425 5.4425 5.5277 5.5277 5.8677 5.8677 6.1495 6.1495 6.6751 6.6751 6.7685 6.7685 7.1291 7.1291 7.2587 7.2587 7.5008 7.5008 7.6124 7.6124 7.8487 7.8487 10.5097 10.5097 10.6977 10.6977 10.8232 10.8232 12.4373 12.4373 12.5974 12.5974 k =-0.0468 0.1069 0.1167 ( 4811 PWs) bands (ev): -17.3623 -17.3623 -17.2001 -17.2001 -9.2665 -9.2665 -8.8520 -8.8520 -7.4668 -7.4668 -7.3347 -7.3347 -3.8394 -3.8394 -3.6889 -3.6889 -1.9501 -1.9501 -1.9173 -1.9173 -1.7542 -1.7542 -1.5787 -1.5787 5.3500 5.3500 5.4710 5.4710 5.5410 5.5410 5.8745 5.8745 6.1639 6.1639 6.7077 6.7077 6.7975 6.7975 7.1407 7.1407 7.2625 7.2625 7.5326 7.5326 7.6270 7.6270 7.8478 7.8478 10.4497 10.4497 10.6884 10.6884 10.7919 10.7919 12.3907 12.3907 12.5388 12.5388 k =-0.0401 0.0916 0.1000 ( 4807 PWs) bands (ev): -17.3640 -17.3640 -17.2002 -17.2002 -9.2739 -9.2739 -8.8566 -8.8566 -7.4636 -7.4636 -7.3315 -7.3315 -3.8396 -3.8396 -3.6899 -3.6899 -1.9497 -1.9497 -1.9168 -1.9168 -1.7549 -1.7549 -1.5781 -1.5781 5.3697 5.3697 5.4955 5.4955 5.5533 5.5533 5.8816 5.8816 6.1732 6.1732 6.7403 6.7403 6.8249 6.8249 7.1497 7.1497 7.2667 7.2667 7.5612 7.5612 7.6407 7.6407 7.8467 7.8467 10.3960 10.3960 10.6796 10.6796 10.7658 10.7658 12.3496 12.3496 12.4864 12.4864 k =-0.0334 0.0763 0.0833 ( 4803 PWs) bands (ev): -17.3655 -17.3655 -17.2004 -17.2004 -9.2805 -9.2805 -8.8604 -8.8604 -7.4609 -7.4609 -7.3287 -7.3287 -3.8397 -3.8397 -3.6908 -3.6908 -1.9495 -1.9495 -1.9161 -1.9161 -1.7556 -1.7556 -1.5777 -1.5777 5.3857 5.3857 5.5157 5.5157 5.5646 5.5646 5.8887 5.8887 6.1787 6.1787 6.7705 6.7705 6.8503 6.8503 7.1563 7.1563 7.2712 7.2712 7.5858 7.5858 7.6538 7.6538 7.8455 7.8455 10.3494 10.3494 10.6712 10.6712 10.7450 10.7450 12.3143 12.3143 12.4408 12.4408 k =-0.0267 0.0611 0.0667 ( 4801 PWs) bands (ev): -17.3667 -17.3667 -17.2005 -17.2005 -9.2860 -9.2860 -8.8634 -8.8634 -7.4586 -7.4586 -7.3264 -7.3264 -3.8399 -3.8399 -3.6915 -3.6915 -1.9495 -1.9495 -1.9153 -1.9153 -1.7561 -1.7561 -1.5773 -1.5773 5.3982 5.3982 5.5314 5.5314 5.5748 5.5748 5.8954 5.8954 6.1814 6.1814 6.7965 6.7965 6.8731 6.8731 7.1610 7.1610 7.2756 7.2756 7.6055 7.6055 7.6661 7.6661 7.8445 7.8445 10.3104 10.3104 10.6632 10.6632 10.7293 10.7293 12.2850 12.2850 12.4027 12.4027 k =-0.0200 0.0458 0.0500 ( 4793 PWs) bands (ev): -17.3677 -17.3677 -17.2006 -17.2006 -9.2903 -9.2903 -8.8657 -8.8657 -7.4568 -7.4568 -7.3246 -7.3246 -3.8399 -3.8399 -3.6921 -3.6921 -1.9496 -1.9496 -1.9146 -1.9146 -1.7566 -1.7566 -1.5770 -1.5770 5.4076 5.4076 5.5430 5.5430 5.5835 5.5835 5.9011 5.9011 6.1825 6.1825 6.8172 6.8172 6.8923 6.8923 7.1641 7.1641 7.2795 7.2795 7.6202 7.6202 7.6773 7.6773 7.8436 7.8436 10.2795 10.2795 10.6560 10.6560 10.7181 10.7181 12.2619 12.2619 12.3726 12.3726 k =-0.0134 0.0305 0.0333 ( 4793 PWs) bands (ev): -17.3684 -17.3684 -17.2007 -17.2007 -9.2935 -9.2935 -8.8673 -8.8673 -7.4555 -7.4555 -7.3233 -7.3233 -3.8400 -3.8400 -3.6925 -3.6925 -1.9496 -1.9496 -1.9141 -1.9141 -1.7570 -1.7570 -1.5768 -1.5768 5.4141 5.4141 5.5509 5.5509 5.5903 5.5903 5.9056 5.9056 6.1828 6.1828 6.8321 6.8321 6.9070 6.9070 7.1660 7.1660 7.2825 7.2825 7.6300 7.6300 7.6864 7.6864 7.8430 7.8430 10.2572 10.2572 10.6502 10.6502 10.7108 10.7108 12.2453 12.2453 12.3508 12.3508 k =-0.0067 0.0153 0.0167 ( 4789 PWs) bands (ev): -17.3688 -17.3688 -17.2007 -17.2007 -9.2954 -9.2954 -8.8683 -8.8683 -7.4547 -7.4547 -7.3225 -7.3225 -3.8400 -3.8400 -3.6928 -3.6928 -1.9497 -1.9497 -1.9137 -1.9137 -1.7572 -1.7572 -1.5767 -1.5767 5.4180 5.4180 5.5553 5.5553 5.5945 5.5945 5.9084 5.9084 6.1827 6.1827 6.8410 6.8410 6.9163 6.9163 7.1671 7.1671 7.2844 7.2844 7.6356 7.6356 7.6924 7.6924 7.8427 7.8427 10.2436 10.2436 10.6465 10.6465 10.7067 10.7067 12.2353 12.2353 12.3376 12.3376 k = 0.0000 0.0000 0.0000 ( 4781 PWs) bands (ev): -17.3689 -17.3689 -17.2007 -17.2007 -9.2961 -9.2961 -8.8686 -8.8686 -7.4544 -7.4544 -7.3222 -7.3222 -3.8400 -3.8400 -3.6928 -3.6928 -1.9497 -1.9497 -1.9136 -1.9136 -1.7573 -1.7573 -1.5767 -1.5767 5.4193 5.4193 5.5568 5.5568 5.5960 5.5960 5.9094 5.9094 6.1826 6.1826 6.8440 6.8440 6.9194 6.9194 7.1674 7.1674 7.2851 7.2851 7.6374 7.6374 7.6945 7.6945 7.8426 7.8426 10.2391 10.2391 10.6452 10.6452 10.7054 10.7054 12.2320 12.2320 12.3332 12.3332 k = 0.0000 0.0000 0.0000 ( 4781 PWs) bands (ev): -17.3689 -17.3689 -17.2007 -17.2007 -9.2961 -9.2961 -8.8686 -8.8686 -7.4544 -7.4544 -7.3222 -7.3222 -3.8400 -3.8400 -3.6928 -3.6928 -1.9497 -1.9497 -1.9136 -1.9136 -1.7573 -1.7573 -1.5767 -1.5767 5.4193 5.4193 5.5568 5.5568 5.5960 5.5960 5.9094 5.9094 6.1826 6.1826 6.8440 6.8440 6.9194 6.9194 7.1674 7.1674 7.2851 7.2851 7.6374 7.6374 7.6945 7.6945 7.8426 7.8426 10.2391 10.2391 10.6452 10.6452 10.7054 10.7054 12.2320 12.2320 12.3332 12.3332 k = 0.0208 0.0091 0.0000 ( 4781 PWs) bands (ev): -17.3688 -17.3688 -17.2009 -17.2009 -9.2961 -9.2961 -8.8686 -8.8686 -7.4545 -7.4545 -7.3220 -7.3220 -3.8404 -3.8404 -3.6925 -3.6925 -1.9502 -1.9502 -1.9139 -1.9139 -1.7567 -1.7567 -1.5765 -1.5765 5.4195 5.4195 5.5567 5.5567 5.5958 5.5958 5.9095 5.9095 6.1847 6.1847 6.8434 6.8434 6.9189 6.9189 7.1679 7.1679 7.2854 7.2854 7.6366 7.6366 7.6941 7.6941 7.8392 7.8392 10.2392 10.2392 10.6473 10.6473 10.7076 10.7076 12.2252 12.2252 12.3355 12.3355 k = 0.0417 0.0182 0.0000 ( 4773 PWs) bands (ev): -17.3683 -17.3683 -17.2013 -17.2013 -9.2963 -9.2963 -8.8686 -8.8686 -7.4547 -7.4547 -7.3213 -7.3213 -3.8416 -3.8416 -3.6915 -3.6915 -1.9517 -1.9517 -1.9149 -1.9149 -1.7550 -1.7550 -1.5760 -1.5760 5.4201 5.4201 5.5566 5.5566 5.5952 5.5952 5.9099 5.9099 6.1908 6.1908 6.8417 6.8417 6.9175 6.9175 7.1694 7.1694 7.2861 7.2861 7.6343 7.6343 7.6928 7.6928 7.8291 7.8291 10.2394 10.2394 10.6538 10.6538 10.7142 10.7142 12.2059 12.2059 12.3423 12.3423 k = 0.0625 0.0274 0.0000 ( 4781 PWs) bands (ev): -17.3676 -17.3676 -17.2021 -17.2021 -9.2965 -9.2965 -8.8686 -8.8686 -7.4550 -7.4550 -7.3203 -7.3203 -3.8435 -3.8435 -3.6898 -3.6898 -1.9541 -1.9541 -1.9164 -1.9164 -1.7523 -1.7523 -1.5751 -1.5751 5.4211 5.4211 5.5565 5.5565 5.5942 5.5942 5.9104 5.9104 6.2007 6.2007 6.8389 6.8389 6.9151 6.9151 7.1717 7.1717 7.2872 7.2872 7.6305 7.6305 7.6907 7.6907 7.8128 7.8128 10.2398 10.2398 10.6645 10.6645 10.7249 10.7249 12.1762 12.1762 12.3535 12.3535 k = 0.0833 0.0365 0.0000 ( 4781 PWs) bands (ev): -17.3666 -17.3666 -17.2031 -17.2031 -9.2967 -9.2967 -8.8686 -8.8686 -7.4553 -7.4553 -7.3190 -7.3190 -3.8461 -3.8461 -3.6877 -3.6877 -1.9574 -1.9574 -1.9185 -1.9185 -1.7487 -1.7487 -1.5739 -1.5739 5.4225 5.4225 5.5567 5.5567 5.5928 5.5928 5.9112 5.9112 6.2140 6.2140 6.8352 6.8352 6.9120 6.9120 7.1747 7.1747 7.2886 7.2886 7.6254 7.6254 7.6880 7.6880 7.7907 7.7907 10.2403 10.2403 10.6792 10.6792 10.7398 10.7398 12.1387 12.1387 12.3687 12.3687 k = 0.1042 0.0456 0.0000 ( 4773 PWs) bands (ev): -17.3654 -17.3654 -17.2044 -17.2044 -9.2971 -9.2971 -8.8686 -8.8686 -7.4555 -7.4555 -7.3175 -7.3175 -3.8491 -3.8491 -3.6851 -3.6851 -1.9613 -1.9613 -1.9211 -1.9211 -1.7443 -1.7443 -1.5725 -1.5725 5.4243 5.4243 5.5574 5.5574 5.5911 5.5911 5.9122 5.9122 6.2302 6.2302 6.8307 6.8307 6.9082 6.9082 7.1781 7.1781 7.2899 7.2899 7.6190 7.6190 7.6850 7.6850 7.7638 7.7638 10.2409 10.2409 10.6976 10.6976 10.7584 10.7584 12.0960 12.0960 12.3877 12.3877 k = 0.1250 0.0547 0.0000 ( 4777 PWs) bands (ev): -17.3639 -17.3639 -17.2060 -17.2060 -9.2975 -9.2975 -8.8686 -8.8686 -7.4555 -7.4555 -7.3160 -7.3160 -3.8526 -3.8526 -3.6821 -3.6821 -1.9657 -1.9657 -1.9241 -1.9241 -1.7392 -1.7392 -1.5710 -1.5710 5.4264 5.4264 5.5589 5.5589 5.5890 5.5890 5.9134 5.9134 6.2484 6.2484 6.8256 6.8256 6.9038 6.9038 7.1816 7.1816 7.2910 7.2910 7.6113 7.6113 7.6818 7.6818 7.7330 7.7330 10.2417 10.2417 10.7194 10.7194 10.7805 10.7805 12.0500 12.0500 12.4099 12.4099 k = 0.1458 0.0638 0.0000 ( 4789 PWs) bands (ev): -17.3621 -17.3621 -17.2079 -17.2079 -9.2980 -9.2980 -8.8686 -8.8686 -7.4553 -7.4553 -7.3145 -7.3145 -3.8563 -3.8563 -3.6790 -3.6790 -1.9706 -1.9706 -1.9274 -1.9274 -1.7337 -1.7337 -1.5693 -1.5693 5.4286 5.4286 5.5616 5.5616 5.5866 5.5866 5.9147 5.9147 6.2680 6.2680 6.8200 6.8200 6.8990 6.8990 7.1850 7.1850 7.2917 7.2917 7.6022 7.6022 7.6787 7.6787 7.6999 7.6999 10.2425 10.2425 10.7443 10.7443 10.8057 10.8057 12.0025 12.0025 12.4351 12.4351 k = 0.1667 0.0729 0.0000 ( 4801 PWs) bands (ev): -17.3601 -17.3601 -17.2100 -17.2100 -9.2985 -9.2985 -8.8686 -8.8686 -7.4547 -7.4547 -7.3132 -7.3132 -3.8603 -3.8603 -3.6757 -3.6757 -1.9757 -1.9757 -1.9309 -1.9309 -1.7279 -1.7279 -1.5675 -1.5675 5.4310 5.4310 5.5658 5.5658 5.5840 5.5840 5.9162 5.9162 6.2881 6.2881 6.8141 6.8141 6.8939 6.8939 7.1880 7.1880 7.2916 7.2916 7.5908 7.5908 7.6667 7.6667 7.6759 7.6759 10.2435 10.2435 10.7719 10.7719 10.8336 10.8336 11.9545 11.9545 12.4626 12.4626 k = 0.1875 0.0821 0.0000 ( 4801 PWs) bands (ev): -17.3578 -17.3578 -17.2123 -17.2123 -9.2991 -9.2991 -8.8686 -8.8686 -7.4537 -7.4537 -7.3122 -7.3122 -3.8643 -3.8643 -3.6724 -3.6724 -1.9809 -1.9809 -1.9346 -1.9346 -1.7219 -1.7219 -1.5657 -1.5657 5.4334 5.4334 5.5719 5.5719 5.5812 5.5812 5.9177 5.9177 6.3076 6.3076 6.8080 6.8080 6.8887 6.8887 7.1903 7.1903 7.2906 7.2906 7.5746 7.5746 7.6374 7.6374 7.6738 7.6738 10.2444 10.2444 10.8015 10.8015 10.8636 10.8636 11.9069 11.9069 12.4922 12.4922 k = 0.2083 0.0912 0.0000 ( 4797 PWs) bands (ev): -17.3554 -17.3554 -17.2149 -17.2149 -9.2998 -9.2998 -8.8686 -8.8686 -7.4522 -7.4522 -7.3116 -7.3116 -3.8684 -3.8684 -3.6691 -3.6691 -1.9862 -1.9862 -1.9383 -1.9383 -1.7157 -1.7157 -1.5639 -1.5639 5.4355 5.4355 5.5783 5.5783 5.5803 5.5803 5.9194 5.9194 6.3256 6.3256 6.8018 6.8018 6.8834 6.8834 7.1916 7.1916 7.2887 7.2887 7.5509 7.5509 7.6163 7.6163 7.6724 7.6724 10.2455 10.2455 10.8329 10.8329 10.8954 10.8954 11.8605 11.8605 12.5232 12.5232 k = 0.2292 0.1003 0.0000 ( 4789 PWs) bands (ev): -17.3528 -17.3528 -17.2176 -17.2176 -9.3005 -9.3005 -8.8686 -8.8686 -7.4501 -7.4501 -7.3115 -7.3115 -3.8723 -3.8723 -3.6659 -3.6659 -1.9915 -1.9915 -1.9420 -1.9420 -1.7096 -1.7096 -1.5622 -1.5622 5.4374 5.4374 5.5752 5.5752 5.5911 5.5911 5.9212 5.9212 6.3408 6.3408 6.7957 6.7957 6.8782 6.8782 7.1919 7.1919 7.2857 7.2857 7.5213 7.5213 7.6033 7.6033 7.6718 7.6718 10.2465 10.2465 10.8654 10.8654 10.9284 10.9284 11.8158 11.8158 12.5553 12.5553 k = 0.2500 0.1094 0.0000 ( 4797 PWs) bands (ev): -17.3500 -17.3500 -17.2205 -17.2205 -9.3012 -9.3012 -8.8686 -8.8686 -7.4475 -7.4475 -7.3120 -7.3120 -3.8761 -3.8761 -3.6628 -3.6628 -1.9966 -1.9966 -1.9456 -1.9456 -1.7036 -1.7036 -1.5607 -1.5607 5.4388 5.4388 5.5721 5.5721 5.6045 5.6045 5.9230 5.9230 6.3523 6.3523 6.7897 6.7897 6.8732 6.8732 7.1911 7.1911 7.2818 7.2818 7.4903 7.4903 7.5952 7.5952 7.6721 7.6721 10.2476 10.2476 10.8985 10.8985 10.9621 10.9621 11.7732 11.7732 12.5881 12.5881 k = 0.2708 0.1185 0.0000 ( 4809 PWs) bands (ev): -17.3471 -17.3471 -17.2236 -17.2236 -9.3019 -9.3019 -8.8686 -8.8686 -7.4443 -7.4443 -7.3130 -7.3130 -3.8798 -3.8798 -3.6599 -3.6599 -2.0015 -2.0015 -1.9491 -1.9491 -1.6978 -1.6978 -1.5592 -1.5592 5.4399 5.4399 5.5690 5.5690 5.6206 5.6206 5.9247 5.9247 6.3591 6.3591 6.7839 6.7839 6.8684 6.8684 7.1893 7.1893 7.2770 7.2770 7.4611 7.4611 7.5899 7.5899 7.6732 7.6732 10.2486 10.2486 10.9317 10.9317 10.9958 10.9958 11.7331 11.7331 12.6209 12.6209 k = 0.2917 0.1276 0.0000 ( 4825 PWs) bands (ev): -17.3441 -17.3441 -17.2267 -17.2267 -9.3026 -9.3026 -8.8687 -8.8687 -7.4405 -7.4405 -7.3146 -7.3146 -3.8832 -3.8832 -3.6572 -3.6572 -2.0061 -2.0061 -1.9523 -1.9523 -1.6923 -1.6923 -1.5579 -1.5579 5.4406 5.4406 5.5660 5.5660 5.6394 5.6394 5.9265 5.9265 6.3603 6.3603 6.7784 6.7784 6.8640 6.8640 7.1869 7.1869 7.2715 7.2715 7.4352 7.4352 7.5866 7.5866 7.6751 7.6751 10.2497 10.2497 10.9643 10.9643 11.0290 11.0290 11.6957 11.6957 12.6535 12.6535 k = 0.3125 0.1368 0.0000 ( 4829 PWs) bands (ev): -17.3410 -17.3410 -17.2299 -17.2299 -9.3033 -9.3033 -8.8687 -8.8687 -7.4362 -7.4362 -7.3168 -7.3168 -3.8863 -3.8863 -3.6548 -3.6548 -2.0105 -2.0105 -1.9553 -1.9553 -1.6871 -1.6871 -1.5568 -1.5568 5.4410 5.4410 5.5630 5.5630 5.6607 5.6607 5.9282 5.9282 6.3556 6.3556 6.7731 6.7731 6.8598 6.8598 7.1841 7.1841 7.2656 7.2656 7.4136 7.4136 7.5848 7.5848 7.6775 7.6775 10.2506 10.2506 10.9960 10.9960 11.0612 11.0612 11.6613 11.6613 12.6852 12.6852 k = 0.3333 0.1459 0.0000 ( 4821 PWs) bands (ev): -17.3379 -17.3379 -17.2330 -17.2330 -9.3040 -9.3040 -8.8687 -8.8687 -7.4314 -7.4314 -7.3197 -7.3197 -3.8891 -3.8891 -3.6526 -3.6526 -2.0145 -2.0145 -1.9581 -1.9581 -1.6823 -1.6823 -1.5558 -1.5558 5.4411 5.4411 5.5602 5.5602 5.6842 5.6842 5.9298 5.9298 6.3447 6.3447 6.7682 6.7682 6.8561 6.8561 7.1812 7.1812 7.2594 7.2594 7.3963 7.3963 7.5842 7.5842 7.6803 7.6803 10.2516 10.2516 11.0260 11.0260 11.0917 11.0917 11.6300 11.6300 12.7154 12.7154 k = 0.3542 0.1550 0.0000 ( 4821 PWs) bands (ev): -17.3349 -17.3349 -17.2362 -17.2362 -9.3046 -9.3046 -8.8687 -8.8687 -7.4262 -7.4262 -7.3230 -7.3230 -3.8917 -3.8917 -3.6507 -3.6507 -2.0181 -2.0181 -1.9605 -1.9605 -1.6780 -1.6780 -1.5550 -1.5550 5.4410 5.4410 5.5577 5.5577 5.7097 5.7097 5.9313 5.9313 6.3282 6.3282 6.7637 6.7637 6.8527 6.8527 7.1786 7.1786 7.2533 7.2533 7.3833 7.3833 7.5845 7.5845 7.6833 7.6833 10.2524 10.2524 11.0539 11.0539 11.1202 11.1202 11.6021 11.6021 12.7436 12.7436 k = 0.3750 0.1641 0.0000 ( 4821 PWs) bands (ev): -17.3320 -17.3320 -17.2392 -17.2392 -9.3052 -9.3052 -8.8687 -8.8687 -7.4207 -7.4207 -7.3269 -7.3269 -3.8939 -3.8939 -3.6490 -3.6490 -2.0212 -2.0212 -1.9626 -1.9626 -1.6741 -1.6741 -1.5543 -1.5543 5.4408 5.4408 5.5553 5.5553 5.7367 5.7367 5.9327 5.9327 6.3069 6.3069 6.7597 6.7597 6.8498 6.8498 7.1763 7.1763 7.2475 7.2475 7.3740 7.3740 7.5855 7.5855 7.6863 7.6863 10.2532 10.2532 11.0793 11.0793 11.1460 11.1460 11.5776 11.5776 12.7691 12.7691 k = 0.3958 0.1732 0.0000 ( 4821 PWs) bands (ev): -17.3293 -17.3293 -17.2420 -17.2420 -9.3057 -9.3057 -8.8687 -8.8687 -7.4151 -7.4151 -7.3311 -7.3311 -3.8957 -3.8957 -3.6475 -3.6475 -2.0240 -2.0240 -1.9644 -1.9644 -1.6708 -1.6708 -1.5538 -1.5538 5.4406 5.4406 5.5533 5.5533 5.7644 5.7644 5.9338 5.9338 6.2822 6.2822 6.7562 6.7562 6.8474 6.8474 7.1743 7.1743 7.2421 7.2421 7.3678 7.3678 7.5869 7.5869 7.6891 7.6891 10.2539 10.2539 11.1016 11.1016 11.1687 11.1687 11.5567 11.5567 12.7911 12.7911 k = 0.4167 0.1823 0.0000 ( 4837 PWs) bands (ev): -17.3269 -17.3269 -17.2444 -17.2444 -9.3061 -9.3061 -8.8687 -8.8687 -7.4096 -7.4096 -7.3354 -7.3354 -3.8973 -3.8973 -3.6464 -3.6464 -2.0262 -2.0262 -1.9659 -1.9659 -1.6681 -1.6681 -1.5533 -1.5533 5.4403 5.4403 5.5516 5.5516 5.7918 5.7918 5.9348 5.9348 6.2559 6.2559 6.7534 6.7534 6.8453 6.8453 7.1728 7.1728 7.2375 7.2375 7.3641 7.3641 7.5885 7.5885 7.6917 7.6917 10.2545 10.2545 11.1204 11.1204 11.1880 11.1880 11.5395 11.5395 12.8093 12.8093 k = 0.4375 0.1915 0.0000 ( 4845 PWs) bands (ev): -17.3248 -17.3248 -17.2465 -17.2465 -9.3065 -9.3065 -8.8687 -8.8687 -7.4044 -7.4044 -7.3397 -7.3397 -3.8985 -3.8985 -3.6455 -3.6455 -2.0280 -2.0280 -1.9671 -1.9671 -1.6659 -1.6659 -1.5530 -1.5530 5.4401 5.4401 5.5502 5.5502 5.8173 5.8173 5.9356 5.9356 6.2302 6.2302 6.7511 6.7511 6.8437 6.8437 7.1716 7.1716 7.2337 7.2337 7.3620 7.3620 7.5900 7.5900 7.6938 7.6938 10.2549 10.2549 11.1355 11.1355 11.2033 11.2033 11.5260 11.5260 12.8230 12.8230 k = 0.4583 0.2006 0.0000 ( 4852 PWs) bands (ev): -17.3233 -17.3233 -17.2481 -17.2481 -9.3067 -9.3067 -8.8687 -8.8687 -7.4000 -7.4000 -7.3434 -7.3434 -3.8993 -3.8993 -3.6449 -3.6449 -2.0293 -2.0293 -1.9679 -1.9679 -1.6643 -1.6643 -1.5528 -1.5528 5.4399 5.4399 5.5492 5.5492 5.8390 5.8390 5.9362 5.9362 6.2080 6.2080 6.7495 6.7495 6.8426 6.8426 7.1707 7.1707 7.2309 7.2309 7.3611 7.3611 7.5912 7.5912 7.6954 7.6954 10.2552 10.2552 11.1464 11.1464 11.2145 11.2145 11.5164 11.5164 12.8323 12.8323 k = 0.4792 0.2097 0.0000 ( 4848 PWs) bands (ev): -17.3223 -17.3223 -17.2491 -17.2491 -9.3069 -9.3069 -8.8687 -8.8687 -7.3969 -7.3969 -7.3461 -7.3461 -3.8998 -3.8998 -3.6445 -3.6445 -2.0301 -2.0301 -1.9684 -1.9684 -1.6634 -1.6634 -1.5527 -1.5527 5.4398 5.4398 5.5486 5.5486 5.8538 5.8538 5.9366 5.9366 6.1926 6.1926 6.7486 6.7486 6.8419 6.8419 7.1701 7.1701 7.2292 7.2292 7.3607 7.3607 7.5920 7.5920 7.6963 7.6963 10.2554 10.2554 11.1531 11.1531 11.2212 11.2212 11.5106 11.5106 12.8375 12.8375 k = 0.5000 0.2188 0.0000 ( 4852 PWs) bands (ev): -17.3219 -17.3219 -17.2495 -17.2495 -9.3069 -9.3069 -8.8687 -8.8687 -7.3958 -7.3958 -7.3470 -7.3470 -3.9000 -3.9000 -3.6443 -3.6443 -2.0303 -2.0303 -1.9685 -1.9685 -1.6631 -1.6631 -1.5526 -1.5526 5.4398 5.4398 5.5484 5.5484 5.8592 5.8592 5.9367 5.9367 6.1870 6.1870 6.7482 6.7482 6.8417 6.8417 7.1699 7.1699 7.2286 7.2286 7.3606 7.3606 7.5923 7.5923 7.6967 7.6967 10.2555 10.2555 11.1553 11.1553 11.2235 11.2235 11.5086 11.5086 12.8392 12.8392 k = 0.5000 0.2188 0.0000 ( 4852 PWs) bands (ev): -17.3219 -17.3219 -17.2495 -17.2495 -9.3069 -9.3069 -8.8687 -8.8687 -7.3958 -7.3958 -7.3470 -7.3470 -3.9000 -3.9000 -3.6443 -3.6443 -2.0303 -2.0303 -1.9685 -1.9685 -1.6631 -1.6631 -1.5526 -1.5526 5.4398 5.4398 5.5484 5.5484 5.8592 5.8592 5.9367 5.9367 6.1870 6.1870 6.7482 6.7482 6.8417 6.8417 7.1699 7.1699 7.2286 7.2286 7.3606 7.3606 7.5923 7.5923 7.6967 7.6967 10.2555 10.2555 11.1553 11.1553 11.2235 11.2235 11.5086 11.5086 12.8392 12.8392 k = 0.4934 0.2340 0.0166 ( 4854 PWs) bands (ev): -17.3218 -17.3218 -17.2495 -17.2495 -9.3064 -9.3064 -8.8683 -8.8683 -7.3960 -7.3960 -7.3473 -7.3473 -3.8998 -3.8998 -3.6446 -3.6446 -2.0301 -2.0301 -1.9683 -1.9683 -1.6632 -1.6632 -1.5530 -1.5530 5.4388 5.4388 5.5474 5.5474 5.8573 5.8573 5.9353 5.9353 6.1871 6.1871 6.7452 6.7452 6.8384 6.8384 7.1700 7.1700 7.2285 7.2285 7.3609 7.3609 7.5906 7.5906 7.6948 7.6948 10.2599 10.2599 11.1565 11.1565 11.2248 11.2248 11.5119 11.5119 12.8414 12.8414 k = 0.4867 0.2492 0.0332 ( 4838 PWs) bands (ev): -17.3215 -17.3215 -17.2493 -17.2493 -9.3046 -9.3046 -8.8674 -8.8674 -7.3966 -7.3966 -7.3479 -7.3479 -3.8992 -3.8992 -3.6452 -3.6452 -2.0296 -2.0296 -1.9677 -1.9677 -1.6636 -1.6636 -1.5541 -1.5541 5.4360 5.4360 5.5446 5.5446 5.8513 5.8513 5.9318 5.9318 6.1872 6.1872 6.7358 6.7358 6.8287 6.8287 7.1699 7.1699 7.2284 7.2284 7.3617 7.3617 7.5855 7.5855 7.6893 7.6893 10.2732 10.2732 11.1599 11.1599 11.2288 11.2288 11.5216 11.5216 12.8479 12.8479 k = 0.4801 0.2644 0.0498 ( 4838 PWs) bands (ev): -17.3209 -17.3209 -17.2492 -17.2492 -9.3017 -9.3017 -8.8658 -8.8658 -7.3977 -7.3977 -7.3489 -7.3489 -3.8982 -3.8982 -3.6462 -3.6462 -2.0287 -2.0287 -1.9666 -1.9666 -1.6643 -1.6643 -1.5558 -1.5558 5.4311 5.4311 5.5397 5.5397 5.8396 5.8396 5.9277 5.9277 6.1873 6.1873 6.7198 6.7198 6.8134 6.8134 7.1685 7.1685 7.2292 7.2292 7.3632 7.3632 7.5768 7.5768 7.6807 7.6807 10.2952 10.2952 11.1649 11.1649 11.2361 11.2361 11.5379 11.5379 12.8588 12.8588 k = 0.4734 0.2796 0.0663 ( 4834 PWs) bands (ev): -17.3201 -17.3201 -17.2489 -17.2489 -9.2978 -9.2978 -8.8635 -8.8635 -7.3992 -7.3992 -7.3504 -7.3504 -3.8967 -3.8967 -3.6477 -3.6477 -2.0275 -2.0275 -1.9652 -1.9652 -1.6653 -1.6653 -1.5583 -1.5583 5.4241 5.4241 5.5328 5.5328 5.8212 5.8212 5.9248 5.9248 6.1874 6.1874 6.6966 6.6966 6.7937 6.7937 7.1643 7.1643 7.2319 7.2319 7.3653 7.3653 7.5645 7.5645 7.6695 7.6695 10.3255 10.3255 11.1705 11.1705 11.2478 11.2478 11.5605 11.5605 12.8738 12.8738 k = 0.4668 0.2948 0.0829 ( 4839 PWs) bands (ev): -17.3190 -17.3190 -17.2486 -17.2486 -9.2928 -9.2928 -8.8605 -8.8605 -7.4011 -7.4011 -7.3523 -7.3523 -3.8949 -3.8949 -3.6495 -3.6495 -2.0259 -2.0259 -1.9633 -1.9633 -1.6666 -1.6666 -1.5613 -1.5613 5.4144 5.4144 5.5239 5.5239 5.7958 5.7958 5.9239 5.9239 6.1874 6.1874 6.6660 6.6660 6.7710 6.7710 7.1566 7.1566 7.2365 7.2365 7.3680 7.3680 7.5486 7.5486 7.6565 7.6565 10.3638 10.3638 11.1760 11.1760 11.2645 11.2645 11.5895 11.5895 12.8928 12.8928 k = 0.4601 0.3100 0.0995 ( 4829 PWs) bands (ev): -17.3178 -17.3178 -17.2482 -17.2482 -9.2870 -9.2870 -8.8567 -8.8567 -7.4034 -7.4034 -7.3545 -7.3545 -3.8927 -3.8927 -3.6518 -3.6518 -2.0240 -2.0240 -1.9610 -1.9610 -1.6682 -1.6682 -1.5650 -1.5650 5.4017 5.4017 5.5130 5.5130 5.7641 5.7641 5.9249 5.9249 6.1870 6.1870 6.6283 6.6283 6.7465 6.7465 7.1455 7.1455 7.2428 7.2428 7.3714 7.3714 7.5293 7.5293 7.6422 7.6422 10.4098 10.4098 11.1808 11.1808 11.2867 11.2867 11.6247 11.6247 12.9156 12.9156 k = 0.4535 0.3252 0.1161 ( 4813 PWs) bands (ev): -17.3163 -17.3163 -17.2478 -17.2478 -9.2803 -9.2803 -8.8521 -8.8521 -7.4061 -7.4061 -7.3572 -7.3572 -3.8900 -3.8900 -3.6543 -3.6543 -2.0217 -2.0217 -1.9584 -1.9584 -1.6702 -1.6702 -1.5692 -1.5692 5.3853 5.3853 5.5002 5.5002 5.7273 5.7273 5.9274 5.9274 6.1860 6.1860 6.5847 6.5847 6.7206 6.7206 7.1312 7.1312 7.2498 7.2498 7.3753 7.3753 7.5070 7.5070 7.6271 7.6271 10.4628 10.4628 11.1850 11.1850 11.3145 11.3145 11.6659 11.6659 12.9419 12.9419 k = 0.4468 0.3404 0.1327 ( 4813 PWs) bands (ev): -17.3146 -17.3146 -17.2473 -17.2473 -9.2729 -9.2729 -8.8465 -8.8465 -7.4091 -7.4091 -7.3602 -7.3602 -3.8870 -3.8870 -3.6573 -3.6573 -2.0192 -2.0192 -1.9553 -1.9553 -1.6725 -1.6725 -1.5739 -1.5739 5.3643 5.3643 5.4857 5.4857 5.6864 5.6864 5.9311 5.9311 6.1839 6.1839 6.5374 6.5374 6.6938 6.6938 7.1143 7.1143 7.2568 7.2568 7.3793 7.3793 7.4824 7.4824 7.6114 7.6114 10.5225 10.5225 11.1886 11.1886 11.3476 11.3476 11.7130 11.7130 12.9714 12.9714 k = 0.4402 0.3556 0.1493 ( 4817 PWs) bands (ev): -17.3127 -17.3127 -17.2468 -17.2468 -9.2650 -9.2650 -8.8401 -8.8401 -7.4125 -7.4125 -7.3635 -7.3635 -3.8837 -3.8837 -3.6606 -3.6606 -2.0163 -2.0163 -1.9519 -1.9519 -1.6752 -1.6752 -1.5790 -1.5790 5.3374 5.3374 5.4698 5.4698 5.6422 5.6422 5.9355 5.9355 6.1800 6.1800 6.4889 6.4889 6.6663 6.6663 7.0950 7.0950 7.2630 7.2630 7.3826 7.3826 7.4568 7.4568 7.5952 7.5952 10.5881 10.5881 11.1918 11.1918 11.3858 11.3858 11.7658 11.7658 13.0038 13.0038 k = 0.4335 0.3707 0.1658 ( 4821 PWs) bands (ev): -17.3106 -17.3106 -17.2462 -17.2462 -9.2568 -9.2568 -8.8325 -8.8325 -7.4162 -7.4162 -7.3672 -7.3672 -3.8799 -3.8799 -3.6641 -3.6641 -2.0131 -2.0131 -1.9482 -1.9482 -1.6784 -1.6784 -1.5844 -1.5844 5.3037 5.3037 5.4527 5.4527 5.5958 5.5958 5.9404 5.9404 6.1729 6.1729 6.4424 6.4424 6.6380 6.6380 7.0738 7.0738 7.2679 7.2679 7.3832 7.3832 7.4330 7.4330 7.5785 7.5785 10.6592 10.6592 11.1949 11.1949 11.4287 11.4287 11.8241 11.8241 13.0388 13.0388 k = 0.4269 0.3859 0.1824 ( 4813 PWs) bands (ev): -17.3084 -17.3084 -17.2457 -17.2457 -9.2482 -9.2482 -8.8239 -8.8239 -7.4201 -7.4201 -7.3711 -7.3711 -3.8759 -3.8759 -3.6680 -3.6680 -2.0096 -2.0096 -1.9441 -1.9441 -1.6820 -1.6820 -1.5900 -1.5900 5.2621 5.2621 5.4346 5.4346 5.5481 5.5481 5.9457 5.9457 6.1611 6.1611 6.4015 6.4015 6.6094 6.6094 7.0509 7.0509 7.2705 7.2705 7.3755 7.3755 7.4174 7.4174 7.5613 7.5613 10.7351 10.7351 11.1978 11.1978 11.4762 11.4762 11.8876 11.8876 13.0760 13.0760 k = 0.4202 0.4011 0.1990 ( 4817 PWs) bands (ev): -17.3059 -17.3059 -17.2451 -17.2451 -9.2396 -9.2396 -8.8141 -8.8141 -7.4244 -7.4244 -7.3754 -7.3754 -3.8715 -3.8715 -3.6721 -3.6721 -2.0058 -2.0058 -1.9397 -1.9397 -1.6861 -1.6861 -1.5958 -1.5958 5.2119 5.2119 5.4147 5.4147 5.5005 5.5005 5.9512 5.9512 6.1430 6.1430 6.3694 6.3694 6.5806 6.5806 7.0266 7.0266 7.2690 7.2690 7.3585 7.3585 7.4131 7.4131 7.5438 7.5438 10.8152 10.8152 11.2006 11.2006 11.5279 11.5279 11.9561 11.9561 13.1149 13.1149 k = 0.4136 0.4163 0.2156 ( 4817 PWs) bands (ev): -17.3033 -17.3033 -17.2445 -17.2445 -9.2311 -9.2311 -8.8032 -8.8032 -7.4288 -7.4288 -7.3799 -7.3799 -3.8668 -3.8668 -3.6764 -3.6764 -2.0018 -2.0018 -1.9350 -1.9350 -1.6907 -1.6907 -1.6017 -1.6017 5.1528 5.1528 5.3912 5.3912 5.4553 5.4553 5.9568 5.9568 6.1186 6.1186 6.3476 6.3476 6.5519 6.5519 7.0011 7.0011 7.2600 7.2600 7.3422 7.3422 7.4134 7.4134 7.5259 7.5259 10.8988 10.8988 11.2035 11.2035 11.5836 11.5836 12.0292 12.0292 13.1553 13.1553 k = 0.4069 0.4315 0.2322 ( 4821 PWs) bands (ev): -17.3006 -17.3006 -17.2439 -17.2439 -9.2227 -9.2227 -8.7909 -8.7909 -7.4335 -7.4335 -7.3846 -7.3846 -3.8618 -3.8618 -3.6810 -3.6810 -1.9976 -1.9976 -1.9300 -1.9300 -1.6958 -1.6958 -1.6075 -1.6075 5.0849 5.0849 5.3601 5.3601 5.4173 5.4173 5.9622 5.9622 6.0895 6.0895 6.3355 6.3355 6.5234 6.5234 6.9747 6.9747 7.2410 7.2410 7.3335 7.3335 7.4143 7.4143 7.5077 7.5077 10.9853 10.9853 11.2066 11.2066 11.6430 11.6430 12.1067 12.1067 13.1967 13.1967 k = 0.4003 0.4467 0.2488 ( 4825 PWs) bands (ev): -17.2977 -17.2977 -17.2434 -17.2434 -9.2147 -9.2147 -8.7775 -8.7775 -7.4383 -7.4383 -7.3895 -7.3895 -3.8565 -3.8565 -3.6857 -3.6857 -1.9931 -1.9931 -1.9248 -1.9248 -1.7014 -1.7014 -1.6133 -1.6133 5.0091 5.0091 5.3194 5.3194 5.3888 5.3888 5.9673 5.9673 6.0583 6.0583 6.3307 6.3307 6.4954 6.4954 6.9476 6.9476 7.2143 7.2143 7.3315 7.3315 7.4145 7.4145 7.4894 7.4894 11.0733 11.0733 11.2106 11.2106 11.7057 11.7057 12.1881 12.1881 13.2388 13.2388 k = 0.3936 0.4619 0.2653 ( 4825 PWs) bands (ev): -17.2946 -17.2946 -17.2428 -17.2428 -9.2071 -9.2071 -8.7629 -8.7629 -7.4433 -7.4433 -7.3946 -7.3946 -3.8509 -3.8509 -3.6905 -3.6905 -1.9885 -1.9885 -1.9194 -1.9194 -1.7074 -1.7074 -1.6190 -1.6190 4.9261 4.9261 5.2731 5.2731 5.3661 5.3661 5.9720 5.9720 6.0274 6.0274 6.3311 6.3311 6.4681 6.4681 6.9200 6.9200 7.1833 7.1833 7.3333 7.3333 7.4137 7.4137 7.4710 7.4710 11.1577 11.1577 11.2201 11.2201 11.7714 11.7714 12.2731 12.2731 13.2810 13.2810 k = 0.3870 0.4771 0.2819 ( 4817 PWs) bands (ev): -17.2915 -17.2915 -17.2423 -17.2423 -9.1999 -9.1999 -8.7471 -8.7471 -7.4484 -7.4484 -7.3997 -7.3997 -3.8452 -3.8452 -3.6955 -3.6955 -1.9837 -1.9837 -1.9139 -1.9139 -1.7138 -1.7138 -1.6245 -1.6245 4.8374 4.8374 5.2250 5.2250 5.3456 5.3456 5.9759 5.9759 5.9982 5.9982 6.3353 6.3353 6.4416 6.4416 6.8922 6.8922 7.1504 7.1504 7.3372 7.3372 7.4117 7.4117 7.4529 7.4529 11.2005 11.2005 11.2724 11.2724 11.8396 11.8396 12.3613 12.3613 13.3230 13.3230 k = 0.3803 0.4923 0.2985 ( 4821 PWs) bands (ev): -17.2882 -17.2882 -17.2419 -17.2419 -9.1934 -9.1934 -8.7303 -8.7303 -7.4535 -7.4535 -7.4050 -7.4050 -3.8392 -3.8392 -3.7006 -3.7006 -1.9788 -1.9788 -1.9082 -1.9082 -1.7205 -1.7205 -1.6299 -1.6299 4.7443 4.7443 5.1770 5.1770 5.3262 5.3262 5.9683 5.9683 5.9819 5.9819 6.3422 6.3422 6.4161 6.4161 6.8644 6.8644 7.1167 7.1167 7.3420 7.3420 7.4082 7.4082 7.4352 7.4352 11.2077 11.2077 11.3610 11.3610 11.9099 11.9099 12.4521 12.4521 13.3645 13.3645 k = 0.3737 0.5075 0.3151 ( 4825 PWs) bands (ev): -17.2849 -17.2849 -17.2415 -17.2415 -9.1873 -9.1873 -8.7126 -8.7126 -7.4588 -7.4588 -7.4103 -7.4103 -3.8330 -3.8330 -3.7057 -3.7057 -1.9739 -1.9739 -1.9025 -1.9025 -1.7273 -1.7273 -1.6351 -1.6351 4.6482 4.6482 5.1296 5.1296 5.3072 5.3072 5.9435 5.9435 5.9841 5.9841 6.3511 6.3511 6.3916 6.3916 6.8367 6.8367 7.0827 7.0827 7.3473 7.3473 7.4033 7.4033 7.4185 7.4185 11.2106 11.2106 11.4539 11.4539 11.9818 11.9818 12.5450 12.5450 13.4052 13.4052 k = 0.3670 0.5227 0.3317 ( 4819 PWs) bands (ev): -17.2815 -17.2815 -17.2412 -17.2412 -9.1819 -9.1819 -8.6941 -8.6941 -7.4640 -7.4640 -7.4157 -7.4157 -3.8266 -3.8266 -3.7109 -3.7109 -1.9689 -1.9689 -1.8968 -1.8968 -1.7341 -1.7341 -1.6402 -1.6402 4.5505 4.5505 5.0834 5.0834 5.2885 5.2885 5.9198 5.9198 5.9864 5.9864 6.3618 6.3618 6.3683 6.3683 6.8094 6.8094 7.0490 7.0490 7.3520 7.3520 7.3960 7.3960 7.4046 7.4046 11.2123 11.2123 11.5475 11.5475 12.0548 12.0548 12.6394 12.6394 13.4448 13.4448 k = 0.3604 0.5379 0.3483 ( 4825 PWs) bands (ev): -17.2780 -17.2780 -17.2410 -17.2410 -9.1770 -9.1770 -8.6751 -8.6751 -7.4693 -7.4693 -7.4210 -7.4210 -3.8201 -3.8201 -3.7161 -3.7161 -1.9640 -1.9640 -1.8911 -1.8911 -1.7408 -1.7408 -1.6451 -1.6451 4.4524 4.4524 5.0387 5.0387 5.2702 5.2702 5.8976 5.8976 5.9881 5.9881 6.3461 6.3461 6.3737 6.3737 6.7827 6.7827 7.0158 7.0158 7.3537 7.3537 7.3872 7.3872 7.3956 7.3956 11.2134 11.2134 11.6406 11.6406 12.1283 12.1283 12.7347 12.7347 13.4831 13.4831 k = 0.3537 0.5531 0.3648 ( 4835 PWs) bands (ev): -17.2744 -17.2744 -17.2409 -17.2409 -9.1726 -9.1726 -8.6557 -8.6557 -7.4745 -7.4745 -7.4262 -7.4262 -3.8135 -3.8135 -3.7213 -3.7213 -1.9593 -1.9593 -1.8856 -1.8856 -1.7472 -1.7472 -1.6499 -1.6499 4.3551 4.3551 4.9957 4.9957 5.2523 5.2523 5.8769 5.8769 5.9890 5.9890 6.3252 6.3252 6.3869 6.3869 6.7567 6.7567 6.9833 6.9833 7.3480 7.3480 7.3820 7.3820 7.3907 7.3907 11.2138 11.2138 11.7324 11.7324 12.2018 12.2018 12.8301 12.8301 13.5201 13.5201 k = 0.3471 0.5682 0.3814 ( 4843 PWs) bands (ev): -17.2709 -17.2709 -17.2409 -17.2409 -9.1687 -9.1687 -8.6361 -8.6361 -7.4797 -7.4797 -7.4313 -7.4313 -3.8068 -3.8068 -3.7265 -3.7265 -1.9548 -1.9548 -1.8803 -1.8803 -1.7530 -1.7530 -1.6546 -1.6546 4.2595 4.2595 4.9546 4.9546 5.2349 5.2349 5.8572 5.8572 5.9891 5.9891 6.3056 6.3056 6.4010 6.4010 6.7316 6.7316 6.9517 6.9517 7.3361 7.3361 7.3757 7.3757 7.3936 7.3936 11.2137 11.2137 11.8225 11.8225 12.2745 12.2745 12.9249 12.9249 13.5558 13.5558 k = 0.3404 0.5834 0.3980 ( 4851 PWs) bands (ev): -17.2673 -17.2673 -17.2411 -17.2411 -9.1652 -9.1652 -8.6166 -8.6166 -7.4848 -7.4848 -7.4363 -7.4363 -3.8000 -3.8000 -3.7316 -3.7316 -1.9507 -1.9507 -1.8754 -1.8754 -1.7581 -1.7581 -1.6593 -1.6593 4.1665 4.1665 4.9155 4.9155 5.2181 5.2181 5.8386 5.8386 5.9885 5.9885 6.2872 6.2872 6.4159 6.4159 6.7076 6.7076 6.9211 6.9211 7.3222 7.3222 7.3674 7.3674 7.4012 7.4012 11.2130 11.2130 11.9101 11.9101 12.3458 12.3458 13.0181 13.0181 13.5904 13.5904 k = 0.3338 0.5986 0.4146 ( 4835 PWs) bands (ev): -17.2637 -17.2637 -17.2413 -17.2413 -9.1621 -9.1621 -8.5973 -8.5973 -7.4898 -7.4898 -7.4411 -7.4411 -3.7932 -3.7932 -3.7366 -3.7366 -1.9471 -1.9471 -1.8708 -1.8708 -1.7623 -1.7623 -1.6638 -1.6638 4.0771 4.0771 4.8786 4.8786 5.2020 5.2020 5.8208 5.8208 5.9870 5.9870 6.2701 6.2701 6.4315 6.4315 6.6849 6.6849 6.8917 6.8917 7.3081 7.3081 7.3583 7.3583 7.4107 7.4107 11.2116 11.2116 11.9946 11.9946 12.4151 12.4151 13.1088 13.1088 13.6242 13.6242 k = 0.3271 0.6138 0.4312 ( 4835 PWs) bands (ev): -17.2601 -17.2601 -17.2417 -17.2417 -9.1594 -9.1594 -8.5785 -8.5785 -7.4947 -7.4947 -7.4457 -7.4457 -3.7863 -3.7863 -3.7416 -3.7416 -1.9441 -1.9441 -1.8665 -1.8665 -1.7654 -1.7654 -1.6682 -1.6682 3.9918 3.9918 4.8440 4.8440 5.1868 5.1868 5.8037 5.8037 5.9848 5.9848 6.2543 6.2543 6.4477 6.4477 6.6635 6.6635 6.8637 6.8637 7.2944 7.2944 7.3489 7.3489 7.4213 7.4213 11.2096 11.2096 12.0755 12.0755 12.4814 12.4814 13.1959 13.1959 13.6577 13.6577 k = 0.3205 0.6290 0.4478 ( 4833 PWs) bands (ev): -17.2566 -17.2566 -17.2423 -17.2423 -9.1569 -9.1569 -8.5604 -8.5604 -7.4995 -7.4995 -7.4501 -7.4501 -3.7796 -3.7796 -3.7464 -3.7464 -1.9419 -1.9419 -1.8626 -1.8626 -1.7673 -1.7673 -1.6725 -1.6725 3.9114 3.9114 4.8119 4.8119 5.1725 5.1725 5.7873 5.7873 5.9819 5.9819 6.2397 6.2397 6.4643 6.4643 6.6436 6.6436 6.8371 6.8371 7.2815 7.2815 7.3393 7.3393 7.4328 7.4328 11.2068 11.2068 12.1523 12.1523 12.5440 12.5440 13.2780 13.2780 13.6916 13.6916 k = 0.3138 0.6442 0.4644 ( 4831 PWs) bands (ev): -17.2531 -17.2531 -17.2430 -17.2430 -9.1547 -9.1547 -8.5432 -8.5432 -7.5041 -7.5041 -7.4541 -7.4541 -3.7730 -3.7730 -3.7510 -3.7510 -1.9407 -1.9407 -1.8589 -1.8589 -1.7681 -1.7681 -1.6766 -1.6766 3.8365 3.8365 4.7822 4.7822 5.1592 5.1592 5.7715 5.7715 5.9783 5.9783 6.2265 6.2265 6.4812 6.4812 6.6254 6.6254 6.8120 6.8120 7.2693 7.2693 7.3298 7.3298 7.4448 7.4448 11.2033 11.2033 12.2242 12.2242 12.6020 12.6020 13.3541 13.3541 13.7265 13.7265 k = 0.3072 0.6594 0.4809 ( 4831 PWs) bands (ev): -17.2496 -17.2496 -17.2439 -17.2439 -9.1527 -9.1527 -8.5271 -8.5271 -7.5086 -7.5086 -7.4578 -7.4578 -3.7668 -3.7668 -3.7552 -3.7552 -1.9404 -1.9404 -1.8553 -1.8553 -1.7680 -1.7680 -1.6805 -1.6805 3.7674 3.7674 4.7551 4.7551 5.1472 5.1472 5.7564 5.7564 5.9741 5.9741 6.2145 6.2145 6.4982 6.4982 6.6089 6.6089 6.7887 6.7887 7.2582 7.2582 7.3203 7.3203 7.4575 7.4575 11.1990 11.1990 12.2908 12.2908 12.6547 12.6547 13.4230 13.4230 13.7631 13.7631 k = 0.3005 0.6746 0.4975 ( 4831 PWs) bands (ev): -17.2462 -17.2462 -17.2450 -17.2450 -9.1508 -9.1508 -8.5123 -8.5123 -7.5129 -7.5129 -7.4612 -7.4612 -3.7636 -3.7636 -3.7563 -3.7563 -1.9412 -1.9412 -1.8517 -1.8517 -1.7671 -1.7671 -1.6839 -1.6839 3.7048 3.7048 4.7306 4.7306 5.1363 5.1363 5.7418 5.7418 5.9694 5.9694 6.2039 6.2039 6.5153 6.5153 6.5941 6.5941 6.7671 6.7671 7.2481 7.2481 7.3110 7.3110 7.4706 7.4706 11.1938 11.1938 12.3515 12.3515 12.7011 12.7011 13.4838 13.4838 13.8018 13.8018 k = 0.2939 0.6898 0.5141 ( 4825 PWs) bands (ev): -17.2462 -17.2462 -17.2428 -17.2428 -9.1491 -9.1491 -8.4989 -8.4989 -7.5171 -7.5171 -7.4642 -7.4642 -3.7663 -3.7663 -3.7515 -3.7515 -1.9429 -1.9429 -1.8479 -1.8479 -1.7657 -1.7657 -1.6869 -1.6869 3.6490 3.6490 4.7089 4.7089 5.1268 5.1268 5.7278 5.7278 5.9642 5.9642 6.1945 6.1945 6.5323 6.5323 6.5814 6.5814 6.7475 6.7475 7.2391 7.2391 7.3021 7.3021 7.4842 7.4842 11.1878 11.1878 12.4059 12.4059 12.7405 12.7405 13.5364 13.5364 13.8424 13.8424 k = 0.2872 0.7050 0.5307 ( 4827 PWs) bands (ev): -17.2476 -17.2476 -17.2396 -17.2396 -9.1475 -9.1475 -8.4872 -8.4872 -7.5210 -7.5210 -7.4668 -7.4668 -3.7702 -3.7702 -3.7455 -3.7455 -1.9455 -1.9455 -1.8440 -1.8440 -1.7643 -1.7643 -1.6891 -1.6891 3.6003 3.6003 4.6898 4.6898 5.1187 5.1187 5.7146 5.7146 5.9585 5.9585 6.1865 6.1865 6.5486 6.5486 6.5708 6.5708 6.7300 6.7300 7.2312 7.2312 7.2936 7.2936 7.4981 7.4981 11.1809 11.1809 12.4534 12.4534 12.7720 12.7720 13.5813 13.5813 13.8840 13.8840 k = 0.2806 0.7202 0.5473 ( 4825 PWs) bands (ev): -17.2492 -17.2492 -17.2364 -17.2364 -9.1459 -9.1459 -8.4772 -8.4772 -7.5247 -7.5247 -7.4690 -7.4690 -3.7743 -3.7743 -3.7394 -3.7394 -1.9486 -1.9486 -1.8398 -1.8398 -1.7633 -1.7633 -1.6905 -1.6905 3.5591 3.5591 4.6736 4.6736 5.1121 5.1121 5.7020 5.7020 5.9526 5.9526 6.1797 6.1797 6.5592 6.5592 6.5672 6.5672 6.7150 6.7150 7.2246 7.2246 7.2856 7.2856 7.5123 7.5123 11.1731 11.1731 12.4936 12.4936 12.7950 12.7950 13.6197 13.6197 13.9253 13.9253 k = 0.2739 0.7354 0.5639 ( 4819 PWs) bands (ev): -17.2510 -17.2510 -17.2333 -17.2333 -9.1444 -9.1444 -8.4691 -8.4691 -7.5282 -7.5282 -7.4707 -7.4707 -3.7782 -3.7782 -3.7335 -3.7335 -1.9523 -1.9523 -1.8356 -1.8356 -1.7628 -1.7628 -1.6908 -1.6908 3.5255 3.5255 4.6602 4.6602 5.1069 5.1069 5.6902 5.6902 5.9463 5.9463 6.1744 6.1744 6.5539 6.5539 6.5803 6.5803 6.7029 6.7029 7.2191 7.2191 7.2781 7.2781 7.5268 7.5268 11.1645 11.1645 12.5262 12.5262 12.8090 12.8090 13.6528 13.6528 13.9650 13.9650 k = 0.2739 0.7354 0.5639 ( 4819 PWs) bands (ev): -17.2510 -17.2510 -17.2333 -17.2333 -9.1444 -9.1444 -8.4691 -8.4691 -7.5282 -7.5282 -7.4707 -7.4707 -3.7782 -3.7782 -3.7335 -3.7335 -1.9523 -1.9523 -1.8356 -1.8356 -1.7628 -1.7628 -1.6908 -1.6908 3.5255 3.5255 4.6602 4.6602 5.1069 5.1069 5.6902 5.6902 5.9463 5.9463 6.1744 6.1744 6.5539 6.5539 6.5803 6.5803 6.7029 6.7029 7.2191 7.2191 7.2781 7.2781 7.5268 7.5268 11.1645 11.1645 12.5262 12.5262 12.8090 12.8090 13.6528 13.6528 13.9650 13.9650 k = 0.2529 0.7312 0.5684 ( 4813 PWs) bands (ev): -17.2517 -17.2517 -17.2324 -17.2324 -9.1440 -9.1440 -8.4672 -8.4672 -7.5295 -7.5295 -7.4708 -7.4708 -3.7793 -3.7793 -3.7318 -3.7318 -1.9532 -1.9532 -1.8344 -1.8344 -1.7627 -1.7627 -1.6908 -1.6908 3.5176 3.5176 4.6569 4.6569 5.1058 5.1058 5.6879 5.6879 5.9454 5.9454 6.1730 6.1730 6.5526 6.5526 6.5801 6.5801 6.7009 6.7009 7.2176 7.2176 7.2773 7.2773 7.5314 7.5314 11.1617 11.1617 12.5339 12.5339 12.8101 12.8101 13.6631 13.6631 13.9770 13.9770 k = 0.2318 0.7270 0.5730 ( 4819 PWs) bands (ev): -17.2525 -17.2525 -17.2313 -17.2313 -9.1435 -9.1435 -8.4655 -8.4655 -7.5315 -7.5315 -7.4702 -7.4702 -3.7803 -3.7803 -3.7303 -3.7303 -1.9540 -1.9540 -1.8334 -1.8334 -1.7625 -1.7625 -1.6911 -1.6911 3.5103 3.5103 4.6538 4.6538 5.1048 5.1048 5.6871 5.6871 5.9463 5.9463 6.1716 6.1716 6.5512 6.5512 6.5727 6.5727 6.7004 6.7004 7.2158 7.2158 7.2787 7.2787 7.5370 7.5370 11.1586 11.1586 12.5408 12.5408 12.8084 12.8084 13.6768 13.6768 13.9914 13.9914 k = 0.2107 0.7227 0.5776 ( 4825 PWs) bands (ev): -17.2534 -17.2534 -17.2301 -17.2301 -9.1430 -9.1430 -8.4639 -8.4639 -7.5339 -7.5339 -7.4692 -7.4692 -3.7811 -3.7811 -3.7288 -3.7288 -1.9545 -1.9545 -1.8326 -1.8326 -1.7620 -1.7620 -1.6917 -1.6917 3.5035 3.5035 4.6509 4.6509 5.1039 5.1039 5.6880 5.6880 5.9492 5.9492 6.1701 6.1701 6.5465 6.5465 6.5618 6.5618 6.7014 6.7014 7.2137 7.2137 7.2820 7.2820 7.5433 7.5433 11.1554 11.1554 12.5472 12.5472 12.8045 12.8045 13.6936 13.6936 14.0077 14.0077 k = 0.1897 0.7185 0.5822 ( 4826 PWs) bands (ev): -17.2543 -17.2543 -17.2290 -17.2290 -9.1424 -9.1424 -8.4624 -8.4624 -7.5368 -7.5368 -7.4678 -7.4678 -3.7818 -3.7818 -3.7274 -3.7274 -1.9548 -1.9548 -1.8319 -1.8319 -1.7613 -1.7613 -1.6926 -1.6926 3.4974 3.4974 4.6481 4.6481 5.1031 5.1031 5.6901 5.6901 5.9542 5.9542 6.1685 6.1685 6.5289 6.5289 6.5580 6.5580 6.7037 6.7037 7.2114 7.2114 7.2867 7.2867 7.5504 7.5504 11.1521 11.1521 12.5529 12.5529 12.7989 12.7989 13.7130 13.7130 14.0246 14.0246 k = 0.1686 0.7143 0.5868 ( 4824 PWs) bands (ev): -17.2552 -17.2552 -17.2279 -17.2279 -9.1419 -9.1419 -8.4611 -8.4611 -7.5398 -7.5398 -7.4662 -7.4662 -3.7823 -3.7823 -3.7262 -3.7262 -1.9549 -1.9549 -1.8315 -1.8315 -1.7604 -1.7604 -1.6937 -1.6937 3.4919 3.4919 4.6456 4.6456 5.1025 5.1025 5.6932 5.6932 5.9616 5.9616 6.1669 6.1669 6.5020 6.5020 6.5585 6.5585 6.7069 6.7069 7.2090 7.2090 7.2920 7.2920 7.5578 7.5578 11.1488 11.1488 12.5579 12.5579 12.7921 12.7921 13.7344 13.7344 14.0400 14.0400 k = 0.1475 0.7101 0.5914 ( 4829 PWs) bands (ev): -17.2560 -17.2560 -17.2269 -17.2269 -9.1413 -9.1413 -8.4599 -8.4599 -7.5427 -7.5427 -7.4646 -7.4646 -3.7827 -3.7827 -3.7251 -3.7251 -1.9548 -1.9548 -1.8312 -1.8312 -1.7594 -1.7594 -1.6951 -1.6951 3.4870 3.4870 4.6433 4.6433 5.1019 5.1019 5.6968 5.6968 5.9719 5.9719 6.1654 6.1654 6.4704 6.4704 6.5602 6.5602 6.7108 6.7108 7.2065 7.2065 7.2975 7.2975 7.5654 7.5654 11.1457 11.1457 12.5623 12.5623 12.7849 12.7849 13.7573 13.7573 14.0507 14.0507 k = 0.1264 0.7059 0.5960 ( 4832 PWs) bands (ev): -17.2568 -17.2568 -17.2260 -17.2260 -9.1409 -9.1409 -8.4589 -8.4589 -7.5456 -7.5456 -7.4630 -7.4630 -3.7829 -3.7829 -3.7243 -3.7243 -1.9545 -1.9545 -1.8311 -1.8311 -1.7582 -1.7582 -1.6966 -1.6966 3.4827 3.4827 4.6413 4.6413 5.1014 5.1014 5.7005 5.7005 5.9852 5.9852 6.1640 6.1640 6.4357 6.4357 6.5622 6.5622 6.7149 6.7149 7.2039 7.2039 7.3026 7.3026 7.5729 7.5729 11.1428 11.1428 12.5661 12.5661 12.7775 12.7775 13.7811 13.7811 14.0536 14.0536 k = 0.1054 0.7017 0.6006 ( 4836 PWs) bands (ev): -17.2574 -17.2574 -17.2252 -17.2252 -9.1404 -9.1404 -8.4580 -8.4580 -7.5481 -7.5481 -7.4615 -7.4615 -3.7831 -3.7831 -3.7235 -3.7235 -1.9542 -1.9542 -1.8311 -1.8311 -1.7569 -1.7569 -1.6981 -1.6981 3.4791 3.4791 4.6396 4.6396 5.1010 5.1010 5.7039 5.7039 6.0015 6.0015 6.1627 6.1627 6.3993 6.3993 6.5643 6.5643 6.7191 6.7191 7.2015 7.2015 7.3071 7.3071 7.5800 7.5800 11.1403 11.1403 12.5693 12.5693 12.7706 12.7706 13.8054 13.8054 14.0482 14.0482 k = 0.0843 0.6975 0.6052 ( 4840 PWs) bands (ev): -17.2580 -17.2580 -17.2245 -17.2245 -9.1400 -9.1400 -8.4573 -8.4573 -7.5504 -7.5504 -7.4602 -7.4602 -3.7832 -3.7832 -3.7230 -3.7230 -1.9538 -1.9538 -1.8312 -1.8312 -1.7557 -1.7557 -1.6997 -1.6997 3.4761 3.4761 4.6382 4.6382 5.1007 5.1007 5.7069 5.7069 6.0204 6.0204 6.1616 6.1616 6.3628 6.3628 6.5664 6.5664 6.7229 6.7229 7.1994 7.1994 7.3108 7.3108 7.5863 7.5863 11.1381 11.1381 12.5718 12.5718 12.7644 12.7644 13.8296 13.8296 14.0363 14.0363 k = 0.0632 0.6933 0.6098 ( 4836 PWs) bands (ev): -17.2584 -17.2584 -17.2240 -17.2240 -9.1397 -9.1397 -8.4568 -8.4568 -7.5522 -7.5522 -7.4592 -7.4592 -3.7832 -3.7832 -3.7225 -3.7225 -1.9534 -1.9534 -1.8313 -1.8313 -1.7545 -1.7545 -1.7011 -1.7011 3.4737 3.4737 4.6370 4.6370 5.1004 5.1004 5.7092 5.7092 6.0409 6.0409 6.1609 6.1609 6.3278 6.3278 6.5682 6.5682 6.7262 6.7262 7.1976 7.1976 7.3136 7.3136 7.5915 7.5915 11.1364 11.1364 12.5738 12.5738 12.7593 12.7593 13.8530 13.8530 14.0208 14.0208 k = 0.0421 0.6891 0.6144 ( 4833 PWs) bands (ev): -17.2588 -17.2588 -17.2236 -17.2236 -9.1395 -9.1395 -8.4564 -8.4564 -7.5535 -7.5535 -7.4584 -7.4584 -3.7833 -3.7833 -3.7222 -3.7222 -1.9531 -1.9531 -1.8314 -1.8314 -1.7536 -1.7536 -1.7022 -1.7022 3.4721 3.4721 4.6362 4.6362 5.1003 5.1003 5.7108 5.7108 6.0610 6.0610 6.1604 6.1604 6.2970 6.2970 6.5695 6.5695 6.7288 6.7288 7.1962 7.1962 7.3156 7.3156 7.5955 7.5955 11.1351 11.1351 12.5752 12.5752 12.7554 12.7554 13.8743 13.8743 14.0044 14.0044 k = 0.0211 0.6849 0.6190 ( 4841 PWs) bands (ev): -17.2589 -17.2589 -17.2234 -17.2234 -9.1393 -9.1393 -8.4561 -8.4561 -7.5543 -7.5543 -7.4579 -7.4579 -3.7833 -3.7833 -3.7220 -3.7220 -1.9529 -1.9529 -1.8315 -1.8315 -1.7530 -1.7530 -1.7029 -1.7029 3.4711 3.4711 4.6357 4.6357 5.1002 5.1002 5.7117 5.7117 6.0768 6.0768 6.1604 6.1604 6.2743 6.2743 6.5704 6.5704 6.7304 6.7304 7.1954 7.1954 7.3168 7.3168 7.5979 7.5979 11.1344 11.1344 12.5760 12.5760 12.7531 12.7531 13.8910 13.8910 13.9903 13.9903 k = 0.0000 0.6807 0.6236 ( 4838 PWs) bands (ev): -17.2590 -17.2590 -17.2233 -17.2233 -9.1393 -9.1393 -8.4561 -8.4561 -7.5546 -7.5546 -7.4577 -7.4577 -3.7833 -3.7833 -3.7220 -3.7220 -1.9528 -1.9528 -1.8315 -1.8315 -1.7528 -1.7528 -1.7031 -1.7031 3.4707 3.4707 4.6356 4.6356 5.1001 5.1001 5.7121 5.7121 6.0830 6.0830 6.1604 6.1604 6.2657 6.2657 6.5707 6.5707 6.7309 6.7309 7.1951 7.1951 7.3172 7.3172 7.5988 7.5988 11.1341 11.1341 12.5763 12.5763 12.7523 12.7523 13.8979 13.8979 13.9843 13.9843 k = 0.0000 0.6807 0.6236 ( 4838 PWs) bands (ev): -17.2590 -17.2590 -17.2233 -17.2233 -9.1393 -9.1393 -8.4561 -8.4561 -7.5546 -7.5546 -7.4577 -7.4577 -3.7833 -3.7833 -3.7220 -3.7220 -1.9528 -1.9528 -1.8315 -1.8315 -1.7528 -1.7528 -1.7031 -1.7031 3.4707 3.4707 4.6356 4.6356 5.1001 5.1001 5.7121 5.7121 6.0830 6.0830 6.1604 6.1604 6.2657 6.2657 6.5707 6.5707 6.7309 6.7309 7.1951 7.1951 7.3172 7.3172 7.5988 7.5988 11.1341 11.1341 12.5763 12.5763 12.7523 12.7523 13.8979 13.8979 13.9843 13.9843 k = 0.0066 0.6656 0.6400 ( 4832 PWs) bands (ev): -17.2589 -17.2589 -17.2232 -17.2232 -9.1383 -9.1383 -8.4561 -8.4561 -7.5544 -7.5544 -7.4576 -7.4576 -3.7840 -3.7840 -3.7221 -3.7221 -1.9540 -1.9540 -1.8315 -1.8315 -1.7546 -1.7546 -1.7023 -1.7023 3.4707 3.4707 4.6370 4.6370 5.0952 5.0952 5.7149 5.7149 6.0833 6.0833 6.1562 6.1562 6.2658 6.2658 6.5726 6.5726 6.7326 6.7326 7.1931 7.1931 7.3177 7.3177 7.5986 7.5986 11.1365 11.1365 12.5775 12.5775 12.7520 12.7520 13.9001 13.9001 13.9834 13.9834 k = 0.0132 0.6506 0.6564 ( 4836 PWs) bands (ev): -17.2588 -17.2588 -17.2230 -17.2230 -9.1352 -9.1352 -8.4561 -8.4561 -7.5539 -7.5539 -7.4571 -7.4571 -3.7861 -3.7861 -3.7226 -3.7226 -1.9575 -1.9575 -1.8316 -1.8316 -1.7595 -1.7595 -1.7001 -1.7001 3.4706 3.4706 4.6413 4.6413 5.0810 5.0810 5.7228 5.7228 6.0841 6.0841 6.1436 6.1436 6.2660 6.2660 6.5780 6.5780 6.7376 6.7376 7.1872 7.1872 7.3192 7.3192 7.5981 7.5981 11.1437 11.1437 12.5812 12.5812 12.7512 12.7512 13.9065 13.9065 13.9810 13.9810 k = 0.0197 0.6356 0.6728 ( 4834 PWs) bands (ev): -17.2584 -17.2584 -17.2228 -17.2228 -9.1302 -9.1302 -8.4562 -8.4562 -7.5530 -7.5530 -7.4563 -7.4563 -3.7895 -3.7895 -3.7235 -3.7235 -1.9632 -1.9632 -1.8320 -1.8320 -1.7667 -1.7667 -1.6973 -1.6973 3.4704 3.4704 4.6483 4.6483 5.0588 5.0588 5.7338 5.7338 6.0860 6.0860 6.1232 6.1232 6.2662 6.2662 6.5868 6.5868 6.7460 6.7460 7.1783 7.1783 7.3214 7.3214 7.5973 7.5973 11.1556 11.1556 12.5873 12.5873 12.7499 12.7499 13.9172 13.9172 13.9768 13.9768 k = 0.0263 0.6205 0.6892 ( 4832 PWs) bands (ev): -17.2580 -17.2580 -17.2224 -17.2224 -9.1231 -9.1231 -8.4564 -8.4564 -7.5518 -7.5518 -7.4552 -7.4552 -3.7943 -3.7943 -3.7247 -3.7247 -1.9709 -1.9709 -1.8334 -1.8334 -1.7752 -1.7752 -1.6945 -1.6945 3.4701 3.4701 4.6581 4.6581 5.0300 5.0300 5.7452 5.7452 6.0825 6.0825 6.1027 6.1027 6.2662 6.2662 6.5988 6.5988 6.7575 6.7575 7.1673 7.1673 7.3241 7.3241 7.5963 7.5963 11.1721 11.1721 12.5958 12.5958 12.7482 12.7482 13.9319 13.9319 13.9710 13.9710 k = 0.0329 0.6055 0.7056 ( 4830 PWs) bands (ev): -17.2574 -17.2574 -17.2218 -17.2218 -9.1142 -9.1142 -8.4565 -8.4565 -7.5503 -7.5503 -7.4538 -7.4538 -3.8002 -3.8002 -3.7263 -3.7263 -1.9801 -1.9801 -1.8366 -1.8366 -1.7839 -1.7839 -1.6919 -1.6919 3.4698 3.4698 4.6704 4.6704 4.9965 4.9965 5.7543 5.7543 6.0490 6.0490 6.1077 6.1077 6.2660 6.2660 6.6135 6.6135 6.7722 6.7722 7.1553 7.1553 7.3272 7.3272 7.5949 7.5949 11.1932 11.1932 12.6066 12.6066 12.7461 12.7461 13.9492 13.9492 13.9651 13.9651 k = 0.0395 0.5905 0.7220 ( 4832 PWs) bands (ev): -17.2567 -17.2567 -17.2212 -17.2212 -9.1033 -9.1033 -8.4567 -8.4567 -7.5485 -7.5485 -7.4520 -7.4520 -3.8073 -3.8073 -3.7284 -3.7284 -1.9909 -1.9909 -1.8424 -1.8424 -1.7919 -1.7919 -1.6899 -1.6899 3.4694 3.4694 4.6852 4.6852 4.9594 4.9594 5.7587 5.7587 6.0014 6.0014 6.1237 6.1237 6.2655 6.2655 6.6306 6.6306 6.7899 6.7899 7.1434 7.1434 7.3306 7.3306 7.5934 7.5934 11.2186 11.2186 12.6195 12.6195 12.7439 12.7439 13.9510 13.9510 13.9768 13.9768 k = 0.0461 0.5754 0.7384 ( 4836 PWs) bands (ev): -17.2559 -17.2559 -17.2205 -17.2205 -9.0906 -9.0906 -8.4570 -8.4570 -7.5463 -7.5463 -7.4500 -7.4500 -3.8154 -3.8154 -3.7310 -3.7310 -2.0028 -2.0028 -1.8516 -1.8516 -1.7984 -1.7984 -1.6884 -1.6884 3.4689 3.4689 4.7022 4.7022 4.9202 4.9202 5.7572 5.7572 5.9440 5.9440 6.1464 6.1464 6.2649 6.2649 6.6498 6.6498 6.8104 6.8104 7.1324 7.1324 7.3345 7.3345 7.5916 7.5916 11.2483 11.2483 12.6342 12.6342 12.7418 12.7418 13.9409 13.9409 14.0028 14.0028 k = 0.0526 0.5604 0.7548 ( 4838 PWs) bands (ev): -17.2550 -17.2550 -17.2197 -17.2197 -9.0761 -9.0761 -8.4573 -8.4573 -7.5439 -7.5439 -7.4477 -7.4477 -3.8244 -3.8244 -3.7341 -3.7341 -2.0157 -2.0157 -1.8641 -1.8641 -1.8033 -1.8033 -1.6874 -1.6874 3.4684 3.4684 4.7212 4.7212 4.8795 4.8795 5.7496 5.7496 5.8776 5.8776 6.1750 6.1750 6.2644 6.2644 6.6708 6.6708 6.8335 6.8335 7.1230 7.1230 7.3388 7.3388 7.5897 7.5897 11.2819 11.2819 12.6502 12.6502 12.7404 12.7404 13.9288 13.9288 14.0328 14.0328 k = 0.0592 0.5454 0.7713 ( 4844 PWs) bands (ev): -17.2540 -17.2540 -17.2188 -17.2188 -9.0598 -9.0598 -8.4576 -8.4576 -7.5412 -7.5412 -7.4451 -7.4451 -3.8343 -3.8343 -3.7376 -3.7376 -2.0295 -2.0295 -1.8794 -1.8794 -1.8074 -1.8074 -1.6870 -1.6870 3.4678 3.4678 4.7419 4.7419 4.8382 4.8382 5.7356 5.7356 5.8037 5.8037 6.2078 6.2078 6.2644 6.2644 6.6934 6.6934 6.8589 6.8589 7.1156 7.1156 7.3438 7.3438 7.5876 7.5876 11.3193 11.3193 12.6663 12.6663 12.7409 12.7409 13.9155 13.9155 14.0658 14.0658 k = 0.0658 0.5303 0.7877 ( 4840 PWs) bands (ev): -17.2529 -17.2529 -17.2178 -17.2178 -9.0420 -9.0420 -8.4580 -8.4580 -7.5382 -7.5382 -7.4423 -7.4423 -3.8450 -3.8450 -3.7416 -3.7416 -2.0439 -2.0439 -1.8966 -1.8966 -1.8112 -1.8112 -1.6871 -1.6871 3.4672 3.4672 4.7641 4.7641 4.7968 4.7968 5.7030 5.7030 5.7360 5.7360 6.2407 6.2407 6.2679 6.2679 6.7173 6.7173 6.8864 6.8864 7.1106 7.1106 7.3495 7.3495 7.5855 7.5855 11.3602 11.3602 12.6801 12.6801 12.7457 12.7457 13.9013 13.9013 14.1010 14.1010 k = 0.0724 0.5153 0.8041 ( 4842 PWs) bands (ev): -17.2517 -17.2517 -17.2167 -17.2167 -9.0226 -9.0226 -8.4584 -8.4584 -7.5351 -7.5351 -7.4392 -7.4392 -3.8564 -3.8564 -3.7461 -3.7461 -2.0589 -2.0589 -1.9154 -1.9154 -1.8153 -1.8153 -1.6876 -1.6876 3.4666 3.4666 4.7551 4.7551 4.7883 4.7883 5.6212 5.6212 5.7069 5.7069 6.2551 6.2551 6.2923 6.2923 6.7424 6.7424 6.9157 6.9157 7.1078 7.1078 7.3560 7.3560 7.5833 7.5833 11.4044 11.4044 12.6886 12.6886 12.7578 12.7578 13.8865 13.8865 14.1372 14.1372 k = 0.0789 0.5003 0.8205 ( 4844 PWs) bands (ev): -17.2504 -17.2504 -17.2155 -17.2155 -9.0018 -9.0018 -8.4588 -8.4588 -7.5317 -7.5317 -7.4359 -7.4359 -3.8684 -3.8684 -3.7510 -3.7510 -2.0743 -2.0743 -1.9352 -1.9352 -1.8197 -1.8197 -1.6884 -1.6884 3.4659 3.4659 4.7146 4.7146 4.8127 4.8127 5.5250 5.5250 5.6835 5.6835 6.2564 6.2564 6.3314 6.3314 6.7685 6.7685 6.9465 6.9465 7.1072 7.1072 7.3635 7.3635 7.5812 7.5812 11.4516 11.4516 12.6913 12.6913 12.7777 12.7777 13.8714 13.8714 14.1729 14.1729 k = 0.0855 0.4852 0.8369 ( 4850 PWs) bands (ev): -17.2490 -17.2490 -17.2143 -17.2143 -8.9797 -8.9797 -8.4593 -8.4593 -7.5281 -7.5281 -7.4324 -7.4324 -3.8809 -3.8809 -3.7562 -3.7562 -2.0900 -2.0900 -1.9558 -1.9558 -1.8248 -1.8248 -1.6896 -1.6896 3.4652 3.4652 4.6749 4.6749 4.8380 4.8380 5.4225 5.4225 5.6594 5.6594 6.2562 6.2562 6.3730 6.3730 6.7954 6.7954 6.9785 6.9785 7.1087 7.1087 7.3720 7.3720 7.5791 7.5791 11.5014 11.5014 12.6903 12.6903 12.8033 12.8033 13.8561 13.8561 14.2057 14.2057 k = 0.0921 0.4702 0.8533 ( 4848 PWs) bands (ev): -17.2476 -17.2476 -17.2131 -17.2131 -8.9563 -8.9563 -8.4599 -8.4599 -7.5244 -7.5244 -7.4287 -7.4287 -3.8939 -3.8939 -3.7618 -3.7618 -2.1059 -2.1059 -1.9770 -1.9770 -1.8306 -1.8306 -1.6910 -1.6910 3.4645 3.4645 4.6362 4.6362 4.8637 4.8637 5.3155 5.3155 5.6342 5.6342 6.2556 6.2556 6.4154 6.4154 6.8230 6.8230 7.0112 7.0112 7.1120 7.1120 7.3816 7.3816 7.5771 7.5771 11.5536 11.5536 12.6874 12.6874 12.8327 12.8327 13.8409 13.8409 14.2327 14.2327 k = 0.0987 0.4552 0.8697 ( 4840 PWs) bands (ev): -17.2462 -17.2462 -17.2117 -17.2117 -8.9320 -8.9320 -8.4604 -8.4604 -7.5206 -7.5206 -7.4249 -7.4249 -3.9072 -3.9072 -3.7677 -3.7677 -2.1220 -2.1220 -1.9986 -1.9986 -1.8372 -1.8372 -1.6925 -1.6925 3.4639 3.4639 4.5988 4.5988 4.8895 4.8895 5.2052 5.2052 5.6084 5.6084 6.2550 6.2550 6.4578 6.4578 6.8510 6.8510 7.0442 7.0442 7.1171 7.1171 7.3924 7.3924 7.5754 7.5754 11.6080 11.6080 12.6835 12.6835 12.8648 12.8648 13.8259 13.8259 14.2508 14.2508 k = 0.1053 0.4401 0.8861 ( 4842 PWs) bands (ev): -17.2446 -17.2446 -17.2104 -17.2104 -8.9067 -8.9067 -8.4610 -8.4610 -7.5167 -7.5167 -7.4209 -7.4209 -3.9208 -3.9208 -3.7738 -3.7738 -2.1381 -2.1381 -2.0203 -2.0203 -1.8445 -1.8445 -1.6941 -1.6941 3.4632 3.4632 4.5626 4.5626 4.9151 4.9151 5.0928 5.0928 5.5822 5.5822 6.2544 6.2544 6.5000 6.5000 6.8793 6.8793 7.0768 7.0768 7.1240 7.1240 7.4042 7.4042 7.5739 7.5739 11.6640 11.6640 12.6792 12.6792 12.8992 12.8992 13.8113 13.8113 14.2581 14.2581 k = 0.1118 0.4251 0.9025 ( 4844 PWs) bands (ev): -17.2431 -17.2431 -17.2090 -17.2090 -8.8806 -8.8806 -8.4617 -8.4617 -7.5127 -7.5127 -7.4168 -7.4168 -3.9346 -3.9346 -3.7801 -3.7801 -2.1542 -2.1542 -2.0420 -2.0420 -1.8525 -1.8525 -1.6959 -1.6959 3.4625 3.4625 4.5280 4.5280 4.9389 4.9389 4.9805 4.9805 5.5560 5.5560 6.2539 6.2539 6.5417 6.5417 6.9078 6.9078 7.1069 7.1069 7.1343 7.1343 7.4171 7.4171 7.5728 7.5728 11.7215 11.7215 12.6747 12.6747 12.9354 12.9354 13.7972 13.7972 14.2541 14.2541 k = 0.1184 0.4101 0.9189 ( 4846 PWs) bands (ev): -17.2415 -17.2415 -17.2076 -17.2076 -8.8540 -8.8540 -8.4624 -8.4624 -7.5087 -7.5087 -7.4126 -7.4126 -3.9486 -3.9486 -3.7865 -3.7865 -2.1702 -2.1702 -2.0635 -2.0635 -1.8612 -1.8612 -1.6976 -1.6976 3.4619 3.4619 4.4948 4.4948 4.8632 4.8632 4.9667 4.9667 5.5298 5.5298 6.2536 6.2536 6.5826 6.5826 6.9362 6.9362 7.1282 7.1282 7.1538 7.1538 7.4309 7.4309 7.5721 7.5721 11.7801 11.7801 12.6703 12.6703 12.9732 12.9732 13.7839 13.7839 14.2407 14.2407 k = 0.1250 0.3950 0.9354 ( 4848 PWs) bands (ev): -17.2399 -17.2399 -17.2062 -17.2062 -8.8269 -8.8269 -8.4630 -8.4630 -7.5047 -7.5047 -7.4083 -7.4083 -3.9625 -3.9625 -3.7931 -3.7931 -2.1861 -2.1861 -2.0845 -2.0845 -1.8705 -1.8705 -1.6993 -1.6993 3.4613 3.4613 4.4631 4.4631 4.7498 4.7498 4.9902 4.9902 5.5040 5.5040 6.2534 6.2534 6.6228 6.6228 6.9645 6.9645 7.1406 7.1406 7.1819 7.1819 7.4456 7.4456 7.5720 7.5720 11.8395 11.8395 12.6660 12.6660 13.0123 13.0123 13.7714 13.7714 14.2201 14.2201 k = 0.1316 0.3800 0.9518 ( 4848 PWs) bands (ev): -17.2384 -17.2384 -17.2048 -17.2048 -8.7995 -8.7995 -8.4637 -8.4637 -7.5007 -7.5007 -7.4040 -7.4040 -3.9764 -3.9764 -3.7996 -3.7996 -2.2017 -2.2017 -2.1051 -2.1051 -1.8804 -1.8804 -1.7009 -1.7009 3.4607 3.4607 4.4331 4.4331 4.6374 4.6374 5.0130 5.0130 5.4788 5.4788 6.2533 6.2533 6.6621 6.6621 6.9923 6.9923 7.1510 7.1510 7.2114 7.2114 7.4609 7.4609 7.5726 7.5726 11.8994 11.8994 12.6619 12.6619 13.0524 13.0524 13.7598 13.7598 14.1947 14.1947 k = 0.1382 0.3650 0.9682 ( 4848 PWs) bands (ev): -17.2368 -17.2368 -17.2034 -17.2034 -8.7721 -8.7721 -8.4645 -8.4645 -7.4968 -7.4968 -7.3997 -7.3997 -3.9901 -3.9901 -3.8062 -3.8062 -2.2172 -2.2172 -2.1248 -2.1248 -1.8906 -1.8906 -1.7025 -1.7025 3.4601 3.4601 4.4047 4.4047 4.5269 4.5269 5.0347 5.0347 5.4543 5.4543 6.2533 6.2533 6.7004 6.7004 7.0197 7.0197 7.1612 7.1612 7.2397 7.2397 7.4767 7.4767 7.5741 7.5741 11.9594 11.9594 12.6581 12.6581 13.0933 13.0933 13.7492 13.7492 14.1663 14.1663 k = 0.1447 0.3499 0.9846 ( 4850 PWs) bands (ev): -17.2352 -17.2352 -17.2020 -17.2020 -8.7448 -8.7448 -8.4652 -8.4652 -7.4930 -7.4930 -7.3954 -7.3954 -4.0035 -4.0035 -3.8126 -3.8126 -2.2324 -2.2324 -2.1438 -2.1438 -1.9013 -1.9013 -1.7039 -1.7039 3.4595 3.4595 4.3775 4.3775 4.4196 4.4196 5.0550 5.0550 5.4307 5.4307 6.2534 6.2534 6.7376 6.7376 7.0463 7.0463 7.1716 7.1716 7.2662 7.2662 7.4928 7.4928 7.5766 7.5766 12.0191 12.0191 12.6547 12.6547 13.1348 13.1348 13.7397 13.7397 14.1364 14.1364 k = 0.1513 0.3349 1.0010 ( 4854 PWs) bands (ev): -17.2337 -17.2337 -17.2006 -17.2006 -8.7177 -8.7177 -8.4659 -8.4659 -7.4893 -7.4893 -7.3912 -7.3912 -4.0167 -4.0167 -3.8190 -3.8190 -2.2473 -2.2473 -2.1616 -2.1616 -1.9121 -1.9121 -1.7053 -1.7053 3.4590 3.4590 4.3137 4.3137 4.3539 4.3539 5.0739 5.0739 5.4082 5.4082 6.2537 6.2537 6.7736 6.7736 7.0719 7.0719 7.1822 7.1822 7.2904 7.2904 7.5090 7.5090 7.5804 7.5804 12.0783 12.0783 12.6517 12.6517 13.1767 13.1767 13.7315 13.7315 14.1061 14.1061 k = 0.1579 0.3199 1.0174 ( 4860 PWs) bands (ev): -17.2322 -17.2322 -17.1993 -17.1993 -8.6913 -8.6913 -8.4666 -8.4666 -7.4858 -7.4858 -7.3871 -7.3871 -4.0294 -4.0294 -3.8252 -3.8252 -2.2619 -2.2619 -2.1784 -2.1784 -1.9231 -1.9231 -1.7065 -1.7065 3.4585 3.4585 4.2136 4.2136 4.3300 4.3300 5.0911 5.0911 5.3868 5.3868 6.2541 6.2541 6.8084 6.8084 7.0965 7.0965 7.1930 7.1930 7.3119 7.3119 7.5251 7.5251 7.5855 7.5855 12.1366 12.1366 12.6491 12.6491 13.2186 13.2186 13.7245 13.7245 14.0760 14.0761 k = 0.1645 0.3048 1.0338 ( 4858 PWs) bands (ev): -17.2308 -17.2308 -17.1980 -17.1980 -8.6655 -8.6655 -8.4672 -8.4672 -7.4824 -7.4824 -7.3831 -7.3831 -4.0417 -4.0417 -3.8311 -3.8311 -2.2761 -2.2761 -2.1939 -2.1939 -1.9341 -1.9341 -1.7077 -1.7077 3.4580 3.4580 4.1176 4.1176 4.3083 4.3083 5.1066 5.1066 5.3669 5.3669 6.2546 6.2546 6.8419 6.8419 7.1198 7.1198 7.2039 7.2039 7.3305 7.3305 7.5409 7.5409 7.5921 7.5921 12.1936 12.1936 12.6469 12.6469 13.2604 13.2604 13.7189 13.7189 14.0468 14.0468 k = 0.1711 0.2898 1.0502 ( 4862 PWs) bands (ev): -17.2294 -17.2294 -17.1968 -17.1968 -8.6406 -8.6406 -8.4678 -8.4678 -7.4792 -7.4792 -7.3793 -7.3793 -4.0534 -4.0534 -3.8368 -3.8368 -2.2898 -2.2898 -2.2080 -2.2080 -1.9449 -1.9449 -1.7087 -1.7087 3.4575 3.4575 4.0267 4.0267 4.2882 4.2882 5.1203 5.1203 5.3484 5.3484 6.2551 6.2551 6.8740 6.8740 7.1415 7.1415 7.2147 7.2147 7.3461 7.3461 7.5561 7.5561 7.6001 7.6001 12.2490 12.2490 12.6451 12.6451 13.3019 13.3019 13.7147 13.7147 14.0189 14.0189 k = 0.1776 0.2748 1.0666 ( 4866 PWs) bands (ev): -17.2281 -17.2281 -17.1956 -17.1956 -8.6169 -8.6169 -8.4683 -8.4683 -7.4762 -7.4762 -7.3756 -7.3756 -4.0644 -4.0644 -3.8422 -3.8422 -2.3029 -2.3029 -2.2209 -2.2209 -1.9555 -1.9555 -1.7097 -1.7097 3.4569 3.4569 3.9413 3.9413 4.2698 4.2698 5.1321 5.1321 5.3317 5.3317 6.2558 6.2558 6.9046 6.9046 7.1616 7.1616 7.2255 7.2255 7.3589 7.3589 7.5707 7.5707 7.6093 7.6093 12.3025 12.3025 12.6438 12.6438 13.3429 13.3429 13.7119 13.7119 13.9924 13.9924 k = 0.1842 0.2597 1.0830 ( 4866 PWs) bands (ev): -17.2269 -17.2269 -17.1945 -17.1945 -8.5945 -8.5945 -8.4688 -8.4688 -7.4735 -7.4735 -7.3721 -7.3721 -4.0748 -4.0748 -3.8472 -3.8472 -2.3154 -2.3154 -2.2325 -2.2325 -1.9656 -1.9656 -1.7105 -1.7105 3.4564 3.4564 3.8619 3.8619 4.2531 4.2531 5.1421 5.1421 5.3168 5.3168 6.2564 6.2564 6.9336 6.9336 7.1797 7.1797 7.2359 7.2359 7.3691 7.3691 7.5847 7.5847 7.6193 7.6193 12.3536 12.3536 12.6428 12.6428 13.3832 13.3832 13.7107 13.7107 13.9677 13.9677 k = 0.1908 0.2447 1.0995 ( 4868 PWs) bands (ev): -17.2258 -17.2258 -17.1935 -17.1935 -8.5737 -8.5737 -8.4691 -8.4691 -7.4710 -7.4710 -7.3689 -7.3689 -4.0843 -4.0843 -3.8519 -3.8519 -2.3271 -2.3271 -2.2427 -2.2427 -1.9753 -1.9753 -1.7112 -1.7112 3.4557 3.4557 3.7889 3.7889 4.2380 4.2380 5.1500 5.1500 5.3039 5.3039 6.2571 6.2571 6.9609 6.9609 7.1959 7.1959 7.2459 7.2459 7.3771 7.3771 7.5978 7.5978 7.6296 7.6296 12.4019 12.4019 12.6423 12.6423 13.4228 13.4228 13.7110 13.7110 13.9448 13.9448 k = 0.1974 0.2297 1.1159 ( 4862 PWs) bands (ev): -17.2248 -17.2248 -17.1926 -17.1926 -8.5547 -8.5547 -8.4692 -8.4692 -7.4688 -7.4688 -7.3659 -7.3659 -4.0931 -4.0931 -3.8562 -3.8562 -2.3379 -2.3379 -2.2517 -2.2517 -1.9844 -1.9844 -1.7118 -1.7118 3.4549 3.4549 3.7229 3.7229 4.2246 4.2246 5.1560 5.1560 5.2931 5.2931 6.2578 6.2578 6.9863 6.9863 7.2101 7.2101 7.2550 7.2550 7.3834 7.3834 7.6100 7.6100 7.6399 7.6399 12.4469 12.4469 12.6421 12.6421 13.4614 13.4614 13.7129 13.7129 13.9237 13.9237 k = 0.2039 0.2146 1.1323 ( 4856 PWs) bands (ev): -17.2238 -17.2238 -17.1918 -17.1918 -8.5377 -8.5377 -8.4691 -8.4691 -7.4668 -7.4668 -7.3632 -7.3632 -4.1009 -4.1009 -3.8600 -3.8600 -2.3477 -2.3477 -2.2595 -2.2595 -1.9927 -1.9927 -1.7123 -1.7123 3.4538 3.4538 3.6641 3.6641 4.2127 4.2127 5.1600 5.1600 5.2844 5.2844 6.2585 6.2585 7.0097 7.0097 7.2222 7.2222 7.2632 7.2632 7.3883 7.3883 7.6213 7.6213 7.6496 7.6496 12.4883 12.4883 12.6423 12.6423 13.4991 13.4991 13.7163 13.7163 13.9044 13.9044 k = 0.2105 0.1996 1.1487 ( 4856 PWs) bands (ev): -17.2230 -17.2230 -17.1910 -17.1910 -8.5230 -8.5230 -8.4686 -8.4686 -7.4650 -7.4650 -7.3608 -7.3608 -4.1078 -4.1078 -3.8633 -3.8633 -2.3563 -2.3563 -2.2661 -2.2661 -2.0001 -2.0001 -1.7128 -1.7128 3.4523 3.4523 3.6132 3.6132 4.2025 4.2025 5.1624 5.1624 5.2779 5.2779 6.2592 6.2592 7.0309 7.0309 7.2325 7.2325 7.2700 7.2700 7.3922 7.3922 7.6315 7.6315 7.6586 7.6586 12.5253 12.5253 12.6429 12.6429 13.5359 13.5359 13.7212 13.7212 13.8865 13.8865 k = 0.2171 0.1846 1.1651 ( 4850 PWs) bands (ev): -17.2223 -17.2223 -17.1904 -17.1904 -8.5109 -8.5109 -8.4676 -8.4676 -7.4636 -7.4636 -7.3588 -7.3588 -4.1137 -4.1137 -3.8662 -3.8662 -2.3638 -2.3638 -2.2716 -2.2716 -2.0066 -2.0066 -1.7132 -1.7132 3.4501 3.4501 3.5706 3.5706 4.1939 4.1939 5.1634 5.1634 5.2731 5.2731 6.2598 6.2598 7.0496 7.0496 7.2409 7.2409 7.2754 7.2754 7.3955 7.3955 7.6404 7.6404 7.6664 7.6664 12.5573 12.5573 12.6439 12.6439 13.5719 13.5719 13.7274 13.7274 13.8698 13.8698 k = 0.2237 0.1695 1.1815 ( 4856 PWs) bands (ev): -17.2217 -17.2217 -17.1899 -17.1899 -8.5016 -8.5016 -8.4660 -8.4660 -7.4624 -7.4624 -7.3571 -7.3571 -4.1186 -4.1186 -3.8686 -3.8686 -2.3701 -2.3701 -2.2760 -2.2760 -2.0121 -2.0121 -1.7134 -1.7134 3.4467 3.4467 3.5370 3.5370 4.1868 4.1868 5.1634 5.1634 5.2700 5.2700 6.2603 6.2603 7.0656 7.0656 7.2476 7.2476 7.2793 7.2793 7.3983 7.3983 7.6479 7.6479 7.6730 7.6730 12.5837 12.5837 12.6457 12.6457 13.6070 13.6070 13.7346 13.7346 13.8533 13.8533 k = 0.2303 0.1545 1.1979 ( 4860 PWs) bands (ev): -17.2213 -17.2213 -17.1895 -17.1895 -8.4951 -8.4951 -8.4639 -8.4639 -7.4615 -7.4615 -7.3558 -7.3558 -4.1225 -4.1225 -3.8705 -3.8705 -2.3750 -2.3750 -2.2794 -2.2794 -2.0164 -2.0164 -1.7137 -1.7137 3.4418 3.4418 3.5129 3.5129 4.1814 4.1814 5.1628 5.1628 5.2679 5.2679 6.2607 6.2607 7.0786 7.0786 7.2527 7.2527 7.2819 7.2819 7.4005 7.4005 7.6538 7.6538 7.6783 7.6783 12.6034 12.6034 12.6485 12.6485 13.6412 13.6412 13.7420 13.7420 13.8362 13.8362 k = 0.2368 0.1395 1.2143 ( 4866 PWs) bands (ev): -17.2210 -17.2210 -17.1892 -17.1892 -8.4912 -8.4912 -8.4617 -8.4617 -7.4608 -7.4608 -7.3548 -7.3548 -4.1252 -4.1252 -3.8718 -3.8718 -2.3785 -2.3785 -2.2818 -2.2818 -2.0195 -2.0195 -1.7138 -1.7138 3.4359 3.4359 3.4980 3.4980 4.1775 4.1775 5.1621 5.1621 5.2667 5.2667 6.2610 6.2610 7.0882 7.0882 7.2562 7.2562 7.2835 7.2835 7.4022 7.4022 7.6582 7.6582 7.6821 7.6821 12.6159 12.6159 12.6525 12.6525 13.6741 13.6741 13.7482 13.7482 13.8178 13.8178 k = 0.2434 0.1244 1.2307 ( 4872 PWs) bands (ev): -17.2208 -17.2208 -17.1890 -17.1890 -8.4891 -8.4891 -8.4600 -8.4600 -7.4604 -7.4604 -7.3542 -7.3542 -4.1269 -4.1269 -3.8726 -3.8726 -2.3807 -2.3807 -2.2833 -2.2833 -2.0214 -2.0214 -1.7139 -1.7139 3.4310 3.4310 3.4905 3.4905 4.1751 4.1751 5.1616 5.1616 5.2661 5.2661 6.2612 6.2612 7.0941 7.0941 7.2582 7.2582 7.2843 7.2843 7.4033 7.4033 7.6608 7.6608 7.6844 7.6844 12.6221 12.6221 12.6563 12.6563 13.7039 13.7039 13.7492 13.7492 13.8008 13.8008 k = 0.2500 0.1094 1.2471 ( 4880 PWs) bands (ev): -17.2207 -17.2207 -17.1889 -17.1889 -8.4885 -8.4885 -8.4594 -8.4594 -7.4603 -7.4603 -7.3540 -7.3540 -4.1274 -4.1274 -3.8729 -3.8729 -2.3814 -2.3814 -2.2837 -2.2837 -2.0221 -2.0221 -1.7139 -1.7139 3.4290 3.4290 3.4883 3.4883 4.1743 4.1743 5.1614 5.1614 5.2659 5.2659 6.2613 6.2613 7.0961 7.0961 7.2589 7.2589 7.2846 7.2846 7.4036 7.4036 7.6617 7.6617 7.6852 7.6852 12.6239 12.6239 12.6579 12.6579 13.7211 13.7211 13.7442 13.7442 13.7934 13.7934 k = 0.2500 0.1094 1.2471 ( 4880 PWs) bands (ev): -17.2207 -17.2207 -17.1889 -17.1889 -8.4885 -8.4885 -8.4594 -8.4594 -7.4603 -7.4603 -7.3540 -7.3540 -4.1274 -4.1274 -3.8729 -3.8729 -2.3814 -2.3814 -2.2837 -2.2837 -2.0221 -2.0221 -1.7139 -1.7139 3.4290 3.4290 3.4883 3.4883 4.1743 4.1743 5.1614 5.1614 5.2659 5.2659 6.2613 6.2613 7.0961 7.0961 7.2589 7.2589 7.2846 7.2846 7.4036 7.4036 7.6617 7.6617 7.6852 7.6852 12.6239 12.6239 12.6579 12.6579 13.7211 13.7211 13.7442 13.7442 13.7934 13.7934 k = 0.2692 0.1178 1.2380 ( 4869 PWs) bands (ev): -17.2207 -17.2207 -17.1890 -17.1890 -8.4886 -8.4886 -8.4595 -8.4595 -7.4605 -7.4605 -7.3539 -7.3539 -4.1275 -4.1275 -3.8727 -3.8727 -2.3824 -2.3824 -2.2821 -2.2821 -2.0229 -2.0229 -1.7133 -1.7133 3.4293 3.4293 3.4886 3.4886 4.1738 4.1738 5.1613 5.1613 5.2660 5.2660 6.2631 6.2631 7.0958 7.0958 7.2585 7.2585 7.2845 7.2845 7.4027 7.4027 7.6591 7.6591 7.6875 7.6875 12.6200 12.6200 12.6630 12.6630 13.6832 13.6832 13.7308 13.7308 13.8420 13.8420 k = 0.2885 0.1262 1.2288 ( 4870 PWs) bands (ev): -17.2207 -17.2207 -17.1890 -17.1890 -8.4889 -8.4889 -8.4598 -8.4598 -7.4610 -7.4610 -7.3534 -7.3534 -4.1276 -4.1276 -3.8722 -3.8722 -2.3852 -2.3852 -2.2774 -2.2774 -2.0256 -2.0256 -1.7116 -1.7116 3.4303 3.4303 3.4895 3.4895 4.1723 4.1723 5.1612 5.1612 5.2662 5.2662 6.2684 6.2684 7.0948 7.0948 7.2572 7.2572 7.2844 7.2844 7.4000 7.4000 7.6530 7.6530 7.6929 7.6929 12.6117 12.6117 12.6748 12.6748 13.6175 13.6175 13.7214 13.7214 13.8712 13.8712 k = 0.3077 0.1347 1.2196 ( 4866 PWs) bands (ev): -17.2208 -17.2208 -17.1890 -17.1890 -8.4894 -8.4894 -8.4603 -8.4603 -7.4618 -7.4618 -7.3528 -7.3528 -4.1278 -4.1278 -3.8715 -3.8715 -2.3892 -2.3892 -2.2702 -2.2702 -2.0298 -2.0298 -1.7087 -1.7087 3.4319 3.4319 3.4912 3.4912 4.1699 4.1699 5.1610 5.1610 5.2666 5.2666 6.2770 6.2770 7.0930 7.0930 7.2548 7.2548 7.2845 7.2845 7.3960 7.3960 7.6453 7.6453 7.6993 7.6993 12.6022 12.6022 12.6902 12.6902 13.5510 13.5510 13.7097 13.7097 13.8792 13.8792 k = 0.3269 0.1431 1.2104 ( 4862 PWs) bands (ev): -17.2208 -17.2208 -17.1891 -17.1891 -8.4901 -8.4901 -8.4610 -8.4610 -7.4628 -7.4628 -7.3520 -7.3520 -4.1280 -4.1280 -3.8704 -3.8704 -2.3938 -2.3938 -2.2613 -2.2613 -2.0354 -2.0354 -1.7051 -1.7051 3.4341 3.4341 3.4934 3.4934 4.1669 4.1669 5.1608 5.1608 5.2671 5.2671 6.2884 6.2884 7.0904 7.0904 7.2510 7.2510 7.2846 7.2846 7.3912 7.3912 7.6368 7.6368 7.7059 7.7059 12.5925 12.5925 12.7082 12.7082 13.4858 13.4858 13.6958 13.6958 13.8877 13.8877 k = 0.3462 0.1515 1.2012 ( 4866 PWs) bands (ev): -17.2208 -17.2208 -17.1893 -17.1893 -8.4910 -8.4910 -8.4619 -8.4619 -7.4639 -7.4639 -7.3510 -7.3510 -4.1281 -4.1281 -3.8693 -3.8693 -2.3984 -2.3984 -2.2511 -2.2511 -2.0421 -2.0421 -1.7010 -1.7010 3.4369 3.4369 3.4964 3.4964 4.1635 4.1635 5.1607 5.1607 5.2678 5.2678 6.3019 6.3019 7.0869 7.0869 7.2456 7.2456 7.2849 7.2849 7.3861 7.3861 7.6278 7.6278 7.7122 7.7122 12.5829 12.5829 12.7287 12.7287 13.4226 13.4226 13.6804 13.6804 13.8970 13.8970 k = 0.3654 0.1599 1.1920 ( 4868 PWs) bands (ev): -17.2209 -17.2209 -17.1895 -17.1895 -8.4921 -8.4921 -8.4631 -8.4631 -7.4651 -7.4651 -7.3501 -7.3501 -4.1281 -4.1281 -3.8680 -3.8680 -2.4026 -2.4026 -2.2403 -2.2403 -2.0496 -2.0496 -1.6966 -1.6966 3.4404 3.4404 3.5000 3.5000 4.1600 4.1600 5.1607 5.1607 5.2687 5.2687 6.3168 6.3168 7.0827 7.0827 7.2385 7.2385 7.2853 7.2853 7.3814 7.3814 7.6185 7.6185 7.7180 7.7180 12.5733 12.5733 12.7516 12.7516 13.3613 13.3613 13.6642 13.6642 13.9066 13.9066 k = 0.3846 0.1683 1.1828 ( 4870 PWs) bands (ev): -17.2209 -17.2209 -17.1897 -17.1897 -8.4935 -8.4935 -8.4644 -8.4644 -7.4662 -7.4662 -7.3493 -7.3493 -4.1279 -4.1279 -3.8668 -3.8668 -2.4061 -2.4061 -2.2291 -2.2291 -2.0575 -2.0575 -1.6922 -1.6922 3.4445 3.4445 3.5043 3.5043 4.1568 4.1568 5.1608 5.1608 5.2698 5.2698 6.3323 6.3323 7.0777 7.0777 7.2298 7.2298 7.2857 7.2857 7.3777 7.3777 7.6089 7.6089 7.7233 7.7233 12.5637 12.5637 12.7772 12.7772 13.3022 13.3022 13.6475 13.6475 13.9163 13.9163 k = 0.4038 0.1767 1.1736 ( 4863 PWs) bands (ev): -17.2209 -17.2209 -17.1900 -17.1900 -8.4950 -8.4950 -8.4659 -8.4659 -7.4673 -7.4673 -7.3486 -7.3486 -4.1274 -4.1274 -3.8655 -3.8655 -2.4087 -2.4087 -2.2179 -2.2179 -2.0655 -2.0655 -1.6880 -1.6880 3.4492 3.4492 3.5093 3.5093 4.1541 4.1541 5.1610 5.1610 5.2710 5.2710 6.3475 6.3475 7.0720 7.0720 7.2196 7.2196 7.2863 7.2863 7.3752 7.3752 7.5992 7.5992 7.7278 7.7278 12.5542 12.5542 12.8054 12.8054 13.2452 13.2452 13.6309 13.6309 13.9257 13.9257 k = 0.4231 0.1852 1.1645 ( 4868 PWs) bands (ev): -17.2210 -17.2210 -17.1903 -17.1903 -8.4969 -8.4969 -8.4676 -8.4676 -7.4681 -7.4681 -7.3481 -7.3481 -4.1266 -4.1266 -3.8644 -3.8644 -2.4103 -2.4103 -2.2073 -2.2073 -2.0730 -2.0730 -1.6844 -1.6844 3.4546 3.4546 3.5150 3.5150 4.1522 4.1522 5.1615 5.1615 5.2724 5.2724 6.3614 6.3614 7.0656 7.0656 7.2083 7.2083 7.2870 7.2870 7.3741 7.3741 7.5895 7.5895 7.7315 7.7315 12.5447 12.5447 12.8365 12.8365 13.1903 13.1903 13.6145 13.6145 13.9345 13.9345 k = 0.4423 0.1936 1.1553 ( 4868 PWs) bands (ev): -17.2210 -17.2210 -17.1906 -17.1906 -8.4990 -8.4990 -8.4695 -8.4695 -7.4688 -7.4688 -7.3479 -7.3479 -4.1255 -4.1255 -3.8634 -3.8634 -2.4108 -2.4108 -2.1977 -2.1977 -2.0794 -2.0794 -1.6813 -1.6813 3.4606 3.4606 3.5213 3.5213 4.1514 4.1514 5.1622 5.1622 5.2738 5.2738 6.3732 6.3732 7.0586 7.0586 7.1966 7.1966 7.2881 7.2881 7.3742 7.3742 7.5799 7.5799 7.7343 7.7343 12.5353 12.5353 12.8703 12.8703 13.1377 13.1377 13.5986 13.5986 13.9428 13.9428 k = 0.4615 0.2020 1.1461 ( 4872 PWs) bands (ev): -17.2210 -17.2210 -17.1910 -17.1910 -8.5013 -8.5013 -8.4714 -8.4714 -7.4692 -7.4692 -7.3479 -7.3479 -4.1239 -4.1239 -3.8626 -3.8626 -2.4102 -2.4102 -2.1900 -2.1900 -2.0840 -2.0840 -1.6791 -1.6791 3.4672 3.4672 3.5284 3.5284 4.1519 4.1519 5.1631 5.1631 5.2753 5.2753 6.3819 6.3819 7.0512 7.0512 7.1851 7.1851 7.2895 7.2895 7.3755 7.3755 7.5705 7.5705 7.7361 7.7361 12.5259 12.5259 12.9068 12.9068 13.0876 13.0876 13.5834 13.5834 13.9504 13.9504 k = 0.4808 0.2104 1.1369 ( 4876 PWs) bands (ev): -17.2210 -17.2210 -17.1914 -17.1914 -8.5040 -8.5040 -8.4735 -8.4735 -7.4694 -7.4694 -7.3484 -7.3484 -4.1219 -4.1219 -3.8620 -3.8620 -2.4083 -2.4083 -2.1850 -2.1850 -2.0857 -2.0857 -1.6778 -1.6778 3.4744 3.4744 3.5362 3.5362 4.1538 4.1538 5.1643 5.1643 5.2768 5.2768 6.3871 6.3871 7.0434 7.0434 7.1744 7.1744 7.2913 7.2913 7.3776 7.3776 7.5614 7.5614 7.7369 7.7369 12.5166 12.5166 12.9445 12.9445 13.0413 13.0413 13.5687 13.5687 13.9575 13.9575 k = 0.5000 0.2188 1.1277 ( 4880 PWs) bands (ev): -17.2211 -17.2211 -17.1919 -17.1919 -8.5069 -8.5069 -8.4757 -8.4757 -7.4694 -7.4694 -7.3492 -7.3492 -4.1196 -4.1196 -3.8615 -3.8615 -2.4051 -2.4051 -2.1833 -2.1833 -2.0840 -2.0840 -1.6774 -1.6774 3.4822 3.4822 3.5447 3.5447 4.1571 4.1571 5.1656 5.1656 5.2784 5.2784 6.3881 6.3881 7.0353 7.0353 7.1649 7.1649 7.2936 7.2936 7.3803 7.3803 7.5528 7.5528 7.7367 7.7367 12.5076 12.5076 12.9677 12.9677 13.0147 13.0147 13.5547 13.5547 13.9641 13.9641 k = 0.5000 0.2188 1.1277 ( 4880 PWs) bands (ev): -17.2211 -17.2211 -17.1919 -17.1919 -8.5069 -8.5069 -8.4757 -8.4757 -7.4694 -7.4694 -7.3492 -7.3492 -4.1196 -4.1196 -3.8615 -3.8615 -2.4051 -2.4051 -2.1833 -2.1833 -2.0840 -2.0840 -1.6774 -1.6774 3.4822 3.4822 3.5447 3.5447 4.1571 4.1571 5.1656 5.1656 5.2784 5.2784 6.3881 6.3881 7.0353 7.0353 7.1649 7.1649 7.2936 7.2936 7.3803 7.3803 7.5528 7.5528 7.7367 7.7367 12.5076 12.5076 12.9677 12.9677 13.0147 13.0147 13.5547 13.5547 13.9641 13.9641 k = 0.5000 0.2188 1.1042 ( 4868 PWs) bands (ev): -17.2212 -17.2212 -17.1931 -17.1931 -8.5157 -8.5157 -8.4815 -8.4815 -7.4690 -7.4690 -7.3518 -7.3518 -4.1123 -4.1123 -3.8605 -3.8605 -2.3946 -2.3946 -2.1833 -2.1833 -2.0745 -2.0745 -1.6776 -1.6776 3.5050 3.5050 3.5694 3.5694 4.1686 4.1686 5.1698 5.1698 5.2825 5.2825 6.3852 6.3852 7.0131 7.0131 7.1413 7.1413 7.2996 7.2996 7.3877 7.3877 7.5301 7.5301 7.7347 7.7347 12.4836 12.4836 12.9488 12.9488 13.0311 13.0311 13.5164 13.5164 13.9821 13.9821 k = 0.5000 0.2188 1.0807 ( 4864 PWs) bands (ev): -17.2214 -17.2214 -17.1946 -17.1946 -8.5264 -8.5264 -8.4878 -8.4878 -7.4686 -7.4686 -7.3547 -7.3547 -4.1040 -4.1040 -3.8593 -3.8593 -2.3825 -2.3825 -2.1826 -2.1826 -2.0642 -2.0642 -1.6777 -1.6777 3.5318 3.5318 3.5982 3.5982 4.1822 4.1822 5.1747 5.1747 5.2872 5.2872 6.3820 6.3820 6.9888 6.9888 7.1161 7.1161 7.3049 7.3049 7.3948 7.3948 7.5045 7.5045 7.7323 7.7323 12.4574 12.4574 12.9267 12.9267 13.0502 13.0502 13.4724 13.4724 14.0024 14.0024 k = 0.5000 0.2188 1.0572 ( 4868 PWs) bands (ev): -17.2216 -17.2216 -17.1963 -17.1963 -8.5391 -8.5391 -8.4945 -8.4945 -7.4682 -7.4682 -7.3580 -7.3580 -4.0945 -4.0945 -3.8580 -3.8580 -2.3687 -2.3687 -2.1809 -2.1809 -2.0533 -2.0533 -1.6779 -1.6779 3.5624 3.5624 3.6312 3.6312 4.1979 4.1979 5.1802 5.1802 5.2924 5.2924 6.3783 6.3783 6.9628 6.9628 7.0897 7.0897 7.3091 7.3091 7.4013 7.4013 7.4765 7.4765 7.7295 7.7295 12.4296 12.4296 12.9014 12.9014 13.0721 13.0721 13.4233 13.4233 14.0244 14.0244 k = 0.5000 0.2188 1.0337 ( 4864 PWs) bands (ev): -17.2219 -17.2219 -17.1982 -17.1982 -8.5534 -8.5534 -8.5015 -8.5015 -7.4678 -7.4678 -7.3616 -7.3616 -4.0841 -4.0841 -3.8565 -3.8565 -2.3535 -2.3535 -2.1784 -2.1784 -2.0420 -2.0420 -1.6779 -1.6779 3.5968 3.5968 3.6681 3.6681 4.2159 4.2159 5.1863 5.1863 5.2980 5.2980 6.3744 6.3744 6.9353 6.9353 7.0624 7.0624 7.3119 7.3119 7.4065 7.4065 7.4476 7.4476 7.7264 7.7264 12.4008 12.4008 12.8731 12.8731 13.0965 13.0965 13.3698 13.3698 14.0472 14.0472 k = 0.5000 0.2188 1.0102 ( 4860 PWs) bands (ev): -17.2222 -17.2222 -17.2003 -17.2003 -8.5694 -8.5694 -8.5089 -8.5089 -7.4675 -7.4675 -7.3653 -7.3653 -4.0728 -4.0728 -3.8549 -3.8549 -2.3370 -2.3370 -2.1748 -2.1748 -2.0304 -2.0304 -1.6779 -1.6779 3.6349 3.6349 3.7088 3.7088 4.2361 4.2361 5.1930 5.1930 5.3039 5.3039 6.3702 6.3702 6.9066 6.9066 7.0347 7.0347 7.3122 7.3122 7.4053 7.4053 7.4244 7.4244 7.7230 7.7230 12.3712 12.3712 12.8417 12.8417 13.1235 13.1235 13.3123 13.3123 14.0700 14.0700 k = 0.5000 0.2188 0.9867 ( 4858 PWs) bands (ev): -17.2225 -17.2225 -17.2026 -17.2026 -8.5868 -8.5868 -8.5168 -8.5168 -7.4672 -7.4672 -7.3692 -7.3692 -4.0607 -4.0607 -3.8533 -3.8533 -2.3194 -2.3194 -2.1701 -2.1701 -2.0186 -2.0186 -1.6778 -1.6778 3.6766 3.6766 3.7530 3.7530 4.2587 4.2587 5.2002 5.2002 5.3101 5.3101 6.3658 6.3658 6.8769 6.8769 7.0070 7.0070 7.3080 7.3080 7.3845 7.3845 7.4228 7.4228 7.7192 7.7192 12.3412 12.3412 12.8074 12.8074 13.1529 13.1529 13.2515 13.2515 14.0919 14.0919 k = 0.5000 0.2188 0.9633 ( 4862 PWs) bands (ev): -17.2228 -17.2228 -17.2051 -17.2051 -8.6055 -8.6055 -8.5251 -8.5251 -7.4670 -7.4670 -7.3732 -7.3732 -4.0479 -4.0479 -3.8515 -3.8515 -2.3008 -2.3008 -2.1644 -2.1644 -2.0067 -2.0067 -1.6777 -1.6777 3.7217 3.7217 3.8007 3.8007 4.2838 4.2838 5.2079 5.2079 5.3164 5.3164 6.3613 6.3613 6.8463 6.8463 6.9798 6.9798 7.2948 7.2948 7.3649 7.3649 7.4267 7.4267 7.7150 7.7150 12.3110 12.3110 12.7704 12.7704 13.1844 13.1844 13.1879 13.1879 14.1120 14.1120 k = 0.5000 0.2188 0.9398 ( 4860 PWs) bands (ev): -17.2232 -17.2232 -17.2077 -17.2077 -8.6252 -8.6252 -8.5338 -8.5338 -7.4668 -7.4668 -7.3773 -7.3773 -4.0344 -4.0344 -3.8497 -3.8497 -2.2816 -2.2816 -2.1574 -2.1574 -1.9948 -1.9948 -1.6774 -1.6774 3.7703 3.7703 3.8514 3.8514 4.3114 4.3114 5.2160 5.2160 5.3228 5.3228 6.3567 6.3567 6.8151 6.8151 6.9534 6.9534 7.2704 7.2704 7.3546 7.3546 7.4308 7.4308 7.7105 7.7105 12.2806 12.2806 12.7308 12.7308 13.1213 13.1213 13.2184 13.2184 14.1295 14.1295 k = 0.5000 0.2188 0.9163 ( 4856 PWs) bands (ev): -17.2236 -17.2236 -17.2105 -17.2105 -8.6460 -8.6460 -8.5430 -8.5430 -7.4666 -7.4666 -7.3813 -7.3813 -4.0205 -4.0205 -3.8478 -3.8478 -2.2620 -2.2620 -2.1492 -2.1492 -1.9829 -1.9829 -1.6770 -1.6770 3.8220 3.8220 3.9049 3.9049 4.3418 4.3418 5.2244 5.2244 5.3293 5.3293 6.3521 6.3521 6.7833 6.7833 6.9284 6.9284 7.2388 7.2388 7.3506 7.3506 7.4348 7.4348 7.7056 7.7056 12.2502 12.2502 12.6886 12.6886 13.0527 13.0527 13.2542 13.2542 14.1437 14.1437 k = 0.5000 0.2188 0.8928 ( 4852 PWs) bands (ev): -17.2241 -17.2241 -17.2135 -17.2135 -8.6676 -8.6676 -8.5525 -8.5525 -7.4666 -7.4666 -7.3852 -7.3852 -4.0061 -4.0061 -3.8459 -3.8459 -2.2424 -2.2424 -2.1395 -2.1395 -1.9711 -1.9711 -1.6766 -1.6766 3.8768 3.8768 3.9608 3.9608 4.3751 4.3751 5.2331 5.2331 5.3359 5.3359 6.3475 6.3475 6.7512 6.7512 6.9050 6.9050 7.2045 7.2045 7.3493 7.3493 7.4384 7.4384 7.7004 7.7004 12.2197 12.2197 12.6441 12.6441 12.9821 12.9821 13.2918 13.2918 14.1539 14.1539 k = 0.5000 0.2188 0.8693 ( 4848 PWs) bands (ev): -17.2246 -17.2246 -17.2166 -17.2166 -8.6900 -8.6900 -8.5625 -8.5625 -7.4665 -7.4665 -7.3890 -7.3890 -3.9914 -3.9914 -3.8440 -3.8440 -2.2232 -2.2232 -2.1284 -2.1284 -1.9593 -1.9593 -1.6762 -1.6762 3.9345 3.9345 4.0188 4.0188 4.4115 4.4115 5.2420 5.2420 5.3427 5.3427 6.3429 6.3429 6.7188 6.7188 6.8836 6.8836 7.1696 7.1696 7.3490 7.3490 7.4417 7.4417 7.6947 7.6947 12.1891 12.1891 12.5974 12.5974 12.9098 12.9098 13.3308 13.3308 14.1596 14.1596 k = 0.5000 0.2188 0.8458 ( 4846 PWs) bands (ev): -17.2251 -17.2251 -17.2198 -17.2198 -8.7130 -8.7130 -8.5728 -8.5728 -7.4664 -7.4664 -7.3926 -7.3926 -3.9765 -3.9765 -3.8421 -3.8421 -2.2049 -2.2049 -2.1156 -2.1156 -1.9475 -1.9475 -1.6757 -1.6757 3.9948 3.9948 4.0783 4.0783 4.4515 4.4515 5.2509 5.2509 5.3497 5.3497 6.3384 6.3384 6.6865 6.6865 6.8646 6.8646 7.1352 7.1352 7.3491 7.3491 7.4448 7.4448 7.6887 7.6887 12.1583 12.1583 12.5487 12.5487 12.8358 12.8358 13.3711 13.3711 14.1605 14.1605 k = 0.5000 0.2188 0.8223 ( 4834 PWs) bands (ev): -17.2256 -17.2256 -17.2232 -17.2232 -8.7364 -8.7364 -8.5833 -8.5833 -7.4664 -7.4664 -7.3959 -7.3959 -3.9614 -3.9614 -3.8402 -3.8402 -2.1877 -2.1877 -2.1012 -2.1012 -1.9356 -1.9356 -1.6752 -1.6752 4.0576 4.0576 4.1389 4.1389 4.4952 4.4952 5.2597 5.2597 5.3571 5.3571 6.3338 6.3338 6.6543 6.6543 6.8482 6.8482 7.1021 7.1021 7.3495 7.3495 7.4476 7.4476 7.6822 7.6822 12.1274 12.1274 12.4982 12.4982 12.7604 12.7604 13.4120 13.4120 14.1454 14.1456 k = 0.5000 0.2188 0.7988 ( 4842 PWs) bands (ev): -17.2267 -17.2267 -17.2262 -17.2262 -8.7603 -8.7603 -8.5942 -8.5942 -7.4663 -7.4663 -7.3990 -7.3990 -3.9464 -3.9464 -3.8384 -3.8384 -2.1719 -2.1719 -2.0853 -2.0853 -1.9235 -1.9235 -1.6749 -1.6749 4.1225 4.1225 4.2000 4.2000 4.5432 4.5432 5.2683 5.2683 5.3651 5.3651 6.3293 6.3293 6.6225 6.6225 6.8344 6.8344 7.0709 7.0709 7.3500 7.3500 7.4502 7.4502 7.6753 7.6753 12.0962 12.0962 12.4460 12.4460 12.6838 12.6838 13.4531 13.4531 14.1071 14.1071 k = 0.5000 0.2188 0.7753 ( 4848 PWs) bands (ev): -17.2303 -17.2303 -17.2269 -17.2269 -8.7845 -8.7845 -8.6053 -8.6053 -7.4662 -7.4662 -7.4017 -7.4017 -3.9314 -3.9314 -3.8365 -3.8365 -2.1575 -2.1575 -2.0682 -2.0682 -1.9112 -1.9112 -1.6747 -1.6747 4.1891 4.1891 4.2613 4.2613 4.5957 4.5957 5.2767 5.2767 5.3740 5.3740 6.3248 6.3248 6.5911 6.5911 6.8236 6.8236 7.0421 7.0421 7.3506 7.3506 7.4526 7.4526 7.6679 7.6679 12.0646 12.0646 12.3925 12.3925 12.6059 12.6059 13.4931 13.4931 14.0690 14.0690 k = 0.5000 0.2188 0.7518 ( 4842 PWs) bands (ev): -17.2340 -17.2340 -17.2275 -17.2275 -8.8089 -8.8089 -8.6166 -8.6166 -7.4659 -7.4659 -7.4041 -7.4041 -3.9167 -3.9167 -3.8346 -3.8346 -2.1444 -2.1444 -2.0505 -2.0505 -1.8985 -1.8985 -1.6746 -1.6746 4.2569 4.2569 4.3224 4.3224 4.6529 4.6529 5.2847 5.2847 5.3838 5.3838 6.3202 6.3202 6.5605 6.5605 6.8157 6.8157 7.0163 7.0163 7.3512 7.3512 7.4550 7.4550 7.6600 7.6600 12.0326 12.0326 12.3376 12.3376 12.5270 12.5270 13.5303 13.5303 14.0312 14.0312 k = 0.5000 0.2188 0.7283 ( 4834 PWs) bands (ev): -17.2377 -17.2377 -17.2283 -17.2283 -8.8334 -8.8334 -8.6281 -8.6281 -7.4656 -7.4656 -7.4061 -7.4061 -3.9025 -3.9025 -3.8326 -3.8326 -2.1324 -2.1324 -2.0327 -2.0327 -1.8853 -1.8853 -1.6747 -1.6747 4.3250 4.3250 4.3837 4.3837 4.7151 4.7151 5.2924 5.2924 5.3949 5.3949 6.3155 6.3155 6.5307 6.5307 6.8107 6.8107 6.9938 6.9938 7.3519 7.3519 7.4573 7.4573 7.6515 7.6515 12.0000 12.0000 12.2818 12.2818 12.4472 12.4472 13.5612 13.5612 13.9939 13.9939 k = 0.5000 0.2188 0.7048 ( 4836 PWs) bands (ev): -17.2416 -17.2416 -17.2290 -17.2290 -8.8579 -8.8579 -8.6397 -8.6397 -7.4651 -7.4651 -7.4077 -7.4077 -3.8890 -3.8890 -3.8302 -3.8302 -2.1213 -2.1213 -2.0152 -2.0152 -1.8716 -1.8716 -1.6750 -1.6750 4.3920 4.3920 4.4461 4.4461 4.7820 4.7820 5.3001 5.3001 5.4071 5.4071 6.3106 6.3106 6.5020 6.5020 6.8085 6.8085 6.9750 6.9750 7.3527 7.3527 7.4597 7.4597 7.6425 7.6425 11.9669 11.9669 12.2250 12.2250 12.3665 12.3665 13.5795 13.5795 13.9571 13.9571 k = 0.5000 0.2188 0.6813 ( 4840 PWs) bands (ev): -17.2454 -17.2454 -17.2298 -17.2298 -8.8823 -8.8823 -8.6513 -8.6513 -7.4645 -7.4645 -7.4089 -7.4089 -3.8768 -3.8768 -3.8270 -3.8270 -2.1111 -2.1111 -1.9985 -1.9985 -1.8573 -1.8573 -1.6754 -1.6754 4.4561 4.4561 4.5109 4.5109 4.8534 4.8534 5.3078 5.3078 5.4206 5.4206 6.3055 6.3055 6.4747 6.4747 6.8091 6.8091 6.9603 6.9603 7.3536 7.3536 7.4621 7.4621 7.6329 7.6329 11.9331 11.9331 12.1674 12.1674 12.2854 12.2854 13.5741 13.5741 13.9206 13.9206 k = 0.5000 0.2188 0.6578 ( 4844 PWs) bands (ev): -17.2493 -17.2493 -17.2306 -17.2306 -8.9066 -8.9066 -8.6630 -8.6630 -7.4637 -7.4637 -7.4096 -7.4096 -3.8664 -3.8664 -3.8225 -3.8225 -2.1016 -2.1016 -1.9827 -1.9827 -1.8425 -1.8425 -1.6760 -1.6760 4.5161 4.5161 4.5791 4.5791 4.9289 4.9289 5.3159 5.3159 5.4353 5.4353 6.3001 6.3001 6.4489 6.4489 6.8121 6.8121 6.9499 6.9499 7.3545 7.3545 7.4647 7.4647 7.6226 7.6226 11.8986 11.8986 12.1088 12.1088 12.2041 12.2041 13.5335 13.5335 13.8846 13.8846 k = 0.5000 0.2188 0.6343 ( 4840 PWs) bands (ev): -17.2533 -17.2533 -17.2314 -17.2314 -8.9307 -8.9307 -8.6747 -8.6747 -7.4627 -7.4627 -7.4099 -7.4099 -3.8586 -3.8586 -3.8160 -3.8160 -2.0928 -2.0928 -1.9682 -1.9682 -1.8274 -1.8274 -1.6765 -1.6765 4.5724 4.5724 4.6502 4.6502 5.0078 5.0078 5.3248 5.3248 5.4512 5.4512 6.2944 6.2944 6.4250 6.4250 6.8175 6.8175 6.9441 6.9441 7.3556 7.3556 7.4674 7.4674 7.6117 7.6117 11.8635 11.8635 12.0484 12.0484 12.1239 12.1239 13.4584 13.4584 13.8497 13.8497 k = 0.5000 0.2188 0.6108 ( 4834 PWs) bands (ev): -17.2572 -17.2572 -17.2322 -17.2322 -8.9545 -8.9545 -8.6863 -8.6863 -7.4614 -7.4614 -7.4097 -7.4097 -3.8536 -3.8536 -3.8074 -3.8074 -2.0847 -2.0847 -1.9549 -1.9549 -1.8124 -1.8124 -1.6769 -1.6769 4.6261 4.6261 4.7228 4.7228 5.0897 5.0897 5.3348 5.3348 5.4681 5.4681 6.2884 6.2884 6.4031 6.4031 6.8251 6.8251 6.9431 6.9431 7.3569 7.3569 7.4704 7.4704 7.6000 7.6000 11.8276 11.8276 11.9845 11.9845 12.0468 12.0468 13.3610 13.3610 13.8159 13.8159 k = 0.5000 0.2188 0.5874 ( 4840 PWs) bands (ev): -17.2611 -17.2611 -17.2331 -17.2331 -8.9779 -8.9779 -8.6979 -8.6979 -7.4600 -7.4600 -7.4091 -7.4091 -3.8509 -3.8509 -3.7972 -3.7972 -2.0773 -2.0773 -1.9430 -1.9430 -1.7976 -1.7976 -1.6770 -1.6770 4.6778 4.6778 4.7957 4.7957 5.1737 5.1737 5.3462 5.3462 5.4860 5.4860 6.2822 6.2822 6.3837 6.3837 6.8345 6.8345 6.9467 6.9467 7.3582 7.3582 7.4737 7.4737 7.5876 7.5876 11.7908 11.7908 11.9142 11.9142 11.9764 11.9764 13.2525 13.2525 13.7828 13.7828 k = 0.5000 0.2188 0.5639 ( 4844 PWs) bands (ev): -17.2651 -17.2651 -17.2340 -17.2340 -9.0009 -9.0009 -8.7093 -8.7093 -7.4582 -7.4582 -7.4081 -7.4081 -3.8497 -3.8497 -3.7862 -3.7862 -2.0705 -2.0705 -1.9326 -1.9326 -1.7835 -1.7835 -1.6763 -1.6763 4.7283 4.7283 4.8682 4.8682 5.2593 5.2593 5.3595 5.3595 5.5048 5.5048 6.2759 6.2759 6.3671 6.3671 6.8455 6.8455 6.9551 6.9551 7.3597 7.3597 7.4773 7.4773 7.5744 7.5744 11.7528 11.7528 11.8370 11.8370 11.9136 11.9136 13.1396 13.1396 13.7502 13.7502 k = 0.5000 0.2188 0.5404 ( 4840 PWs) bands (ev): -17.2689 -17.2689 -17.2349 -17.2349 -9.0235 -9.0235 -8.7206 -8.7206 -7.4563 -7.4563 -7.4066 -7.4066 -3.8496 -3.8496 -3.7750 -3.7750 -2.0643 -2.0643 -1.9236 -1.9236 -1.7703 -1.7703 -1.6748 -1.6748 4.7776 4.7776 4.9393 4.9393 5.3437 5.3437 5.3769 5.3769 5.5245 5.5245 6.2695 6.2695 6.3537 6.3537 6.8581 6.8581 6.9681 6.9681 7.3612 7.3612 7.4814 7.4814 7.5604 7.5604 11.7111 11.7111 11.7582 11.7582 11.8564 11.8564 13.0256 13.0256 13.7180 13.7181 k = 0.5000 0.2188 0.5169 ( 4844 PWs) bands (ev): -17.2728 -17.2728 -17.2358 -17.2358 -9.0454 -9.0454 -8.7317 -8.7317 -7.4541 -7.4541 -7.4048 -7.4048 -3.8503 -3.8503 -3.7638 -3.7638 -2.0587 -2.0587 -1.9163 -1.9163 -1.7585 -1.7585 -1.6719 -1.6719 4.8260 4.8260 5.0082 5.0082 5.3868 5.3868 5.4381 5.4381 5.5452 5.5452 6.2632 6.2632 6.3438 6.3438 6.8720 6.8720 6.9854 6.9854 7.3629 7.3629 7.4859 7.4859 7.5456 7.5456 11.6522 11.6522 11.6936 11.6936 11.8026 11.8026 12.9124 12.9124 13.6807 13.6810 k = 0.5000 0.2188 0.4934 ( 4844 PWs) bands (ev): -17.2765 -17.2765 -17.2368 -17.2368 -9.0668 -9.0668 -8.7425 -8.7425 -7.4516 -7.4516 -7.4026 -7.4026 -3.8515 -3.8515 -3.7529 -3.7529 -2.0536 -2.0536 -1.9107 -1.9107 -1.7482 -1.7482 -1.6676 -1.6676 4.8736 4.8736 5.0742 5.0742 5.4067 5.4067 5.5238 5.5238 5.5676 5.5676 6.2572 6.2572 6.3380 6.3380 6.8870 6.8870 7.0068 7.0068 7.3647 7.3647 7.4908 7.4908 7.5300 7.5300 11.5713 11.5713 11.6494 11.6494 11.7516 11.7516 12.8011 12.8011 13.6236 13.6236 k = 0.5000 0.2188 0.4699 ( 4838 PWs) bands (ev): -17.2802 -17.2802 -17.2377 -17.2377 -9.0875 -9.0875 -8.7531 -8.7531 -7.4489 -7.4489 -7.4001 -7.4001 -3.8532 -3.8532 -3.7423 -3.7423 -2.0490 -2.0490 -1.9068 -1.9068 -1.7392 -1.7392 -1.6619 -1.6619 4.9202 4.9202 5.1366 5.1366 5.4276 5.4276 5.5836 5.5836 5.6174 5.6174 6.2515 6.2515 6.3367 6.3367 6.9031 6.9031 7.0318 7.0318 7.3665 7.3665 7.4964 7.4964 7.5136 7.5136 11.4849 11.4849 11.6098 11.6098 11.7031 11.7031 12.6924 12.6924 13.5655 13.5656 k = 0.5000 0.2188 0.4464 ( 4838 PWs) bands (ev): -17.2839 -17.2839 -17.2386 -17.2386 -9.1075 -9.1075 -8.7634 -8.7634 -7.4460 -7.4460 -7.3973 -7.3973 -3.8552 -3.8552 -3.7322 -3.7322 -2.0449 -2.0449 -1.9048 -1.9048 -1.7314 -1.7314 -1.6549 -1.6549 4.9658 4.9658 5.1946 5.1946 5.4502 5.4502 5.6078 5.6078 5.7029 5.7029 6.2463 6.2463 6.3403 6.3403 6.9200 6.9200 7.0602 7.0602 7.3683 7.3683 7.4964 7.4964 7.5025 7.5025 11.3971 11.3971 11.5713 11.5713 11.6570 11.6570 12.5869 12.5869 13.5075 13.5075 k = 0.5000 0.2188 0.4229 ( 4834 PWs) bands (ev): -17.2874 -17.2874 -17.2395 -17.2395 -9.1268 -9.1268 -8.7733 -8.7733 -7.4429 -7.4429 -7.3942 -7.3942 -3.8576 -3.8576 -3.7226 -3.7226 -2.0412 -2.0412 -1.9046 -1.9046 -1.7244 -1.7244 -1.6471 -1.6471 5.0103 5.0103 5.2475 5.2475 5.4747 5.4747 5.6308 5.6308 5.7890 5.7890 6.2419 6.2419 6.3491 6.3491 6.9377 6.9377 7.0915 7.0915 7.3702 7.3702 7.4784 7.4784 7.5092 7.5092 11.3090 11.3090 11.5335 11.5335 11.6134 11.6134 12.4848 12.4848 13.4498 13.4498 k = 0.5000 0.2188 0.3994 ( 4834 PWs) bands (ev): -17.2908 -17.2908 -17.2404 -17.2404 -9.1453 -9.1453 -8.7829 -8.7829 -7.4396 -7.4396 -7.3909 -7.3909 -3.8602 -3.8602 -3.7136 -3.7136 -2.0379 -2.0379 -1.9061 -1.9061 -1.7179 -1.7179 -1.6389 -1.6389 5.0537 5.0537 5.2949 5.2949 5.5008 5.5008 5.6538 5.6538 5.8735 5.8735 6.2386 6.2386 6.3634 6.3634 6.9559 6.9559 7.1253 7.1253 7.3722 7.3722 7.4598 7.4598 7.5165 7.5165 11.2212 11.2212 11.4964 11.4964 11.5721 11.5721 12.3866 12.3866 13.3930 13.3930 k = 0.5000 0.2188 0.3759 ( 4836 PWs) bands (ev): -17.2941 -17.2941 -17.2413 -17.2413 -9.1629 -9.1629 -8.7921 -8.7921 -7.4362 -7.4362 -7.3875 -7.3875 -3.8631 -3.8631 -3.7052 -3.7052 -2.0349 -2.0349 -1.9090 -1.9090 -1.7117 -1.7117 -1.6305 -1.6305 5.0957 5.0957 5.3366 5.3366 5.5283 5.5283 5.6770 5.6770 5.9552 5.9552 6.2370 6.2370 6.3830 6.3830 6.9745 6.9745 7.1610 7.1610 7.3741 7.3741 7.4407 7.4407 7.5246 7.5246 11.1341 11.1341 11.4603 11.4603 11.5331 11.5331 12.2925 12.2925 13.3374 13.3374 k = 0.5000 0.2188 0.3524 ( 4828 PWs) bands (ev): -17.2972 -17.2972 -17.2422 -17.2422 -9.1797 -9.1797 -8.8009 -8.8009 -7.4327 -7.4327 -7.3839 -7.3839 -3.8661 -3.8661 -3.6973 -3.6973 -2.0323 -2.0323 -1.9130 -1.9130 -1.7057 -1.7057 -1.6222 -1.6222 5.1363 5.1363 5.3725 5.3725 5.5568 5.5568 5.7003 5.7003 6.0322 6.0322 6.2385 6.2385 6.4077 6.4077 6.9933 6.9933 7.1981 7.1981 7.3761 7.3761 7.4211 7.4211 7.5332 7.5332 11.0481 11.0481 11.4254 11.4254 11.4965 11.4965 12.2028 12.2028 13.2835 13.2835 k = 0.5000 0.2188 0.3289 ( 4838 PWs) bands (ev): -17.3002 -17.3002 -17.2430 -17.2430 -9.1955 -9.1955 -8.8092 -8.8092 -7.4291 -7.4291 -7.3803 -7.3803 -3.8692 -3.8692 -3.6900 -3.6900 -2.0301 -2.0301 -1.9180 -1.9180 -1.6999 -1.6999 -1.6142 -1.6142 5.1752 5.1752 5.4030 5.4030 5.5860 5.5860 5.7235 5.7235 6.1004 6.1004 6.2469 6.2469 6.4371 6.4371 7.0123 7.0123 7.2359 7.2359 7.3782 7.3782 7.4014 7.4014 7.5426 7.5426 10.9637 10.9637 11.3920 11.3920 11.4621 11.4621 12.1177 12.1177 13.2315 13.2315 k = 0.5000 0.2188 0.3054 ( 4838 PWs) bands (ev): -17.3030 -17.3030 -17.2438 -17.2438 -9.2104 -9.2104 -8.8171 -8.8171 -7.4255 -7.4255 -7.3766 -7.3766 -3.8725 -3.8725 -3.6833 -3.6833 -2.0283 -2.0283 -1.9236 -1.9236 -1.6944 -1.6944 -1.6065 -1.6065 5.2122 5.2122 5.4284 5.4284 5.6154 5.6154 5.7466 5.7466 6.1501 6.1501 6.2713 6.2713 6.4703 6.4703 7.0312 7.0312 7.2733 7.2733 7.3772 7.3772 7.3853 7.3853 7.5527 7.5527 10.8814 10.8814 11.3604 11.3604 11.4300 11.4300 12.0373 12.0373 13.1818 13.1818 k = 0.5000 0.2188 0.2819 ( 4826 PWs) bands (ev): -17.3057 -17.3057 -17.2446 -17.2446 -9.2244 -9.2244 -8.8245 -8.8245 -7.4219 -7.4219 -7.3730 -7.3730 -3.8757 -3.8757 -3.6772 -3.6772 -2.0268 -2.0268 -1.9295 -1.9295 -1.6893 -1.6893 -1.5992 -1.5992 5.2471 5.2471 5.4495 5.4495 5.6446 5.6446 5.7693 5.7693 6.1746 6.1746 6.3178 6.3178 6.5064 6.5064 7.0500 7.0500 7.3082 7.3082 7.3601 7.3601 7.3876 7.3876 7.5635 7.5635 10.8016 10.8016 11.3307 11.3307 11.4000 11.4000 11.9620 11.9620 13.1346 13.1346 k = 0.5000 0.2188 0.2584 ( 4824 PWs) bands (ev): -17.3082 -17.3082 -17.2453 -17.2453 -9.2373 -9.2373 -8.8313 -8.8313 -7.4184 -7.4184 -7.3694 -7.3694 -3.8789 -3.8789 -3.6717 -3.6717 -2.0257 -2.0257 -1.9355 -1.9355 -1.6846 -1.6846 -1.5923 -1.5923 5.2797 5.2797 5.4668 5.4668 5.6734 5.6734 5.7916 5.7916 6.1838 6.1838 6.3761 6.3761 6.5445 6.5445 7.0684 7.0684 7.3325 7.3325 7.3450 7.3450 7.3976 7.3976 7.5750 7.5750 10.7249 10.7249 11.3031 11.3031 11.3723 11.3723 11.8918 11.8918 13.0902 13.0902 k = 0.5000 0.2188 0.2349 ( 4820 PWs) bands (ev): -17.3105 -17.3105 -17.2460 -17.2460 -9.2492 -9.2492 -8.8377 -8.8377 -7.4150 -7.4150 -7.3660 -7.3660 -3.8820 -3.8820 -3.6667 -3.6667 -2.0250 -2.0250 -1.9414 -1.9414 -1.6804 -1.6804 -1.5859 -1.5859 5.3098 5.3098 5.4810 5.4810 5.7013 5.7013 5.8131 5.8131 6.1872 6.1872 6.4360 6.4360 6.5836 6.5836 7.0862 7.0862 7.3191 7.3191 7.3563 7.3563 7.4178 7.4178 7.5872 7.5872 10.6519 10.6519 11.2778 11.2778 11.3468 11.3468 11.8271 11.8271 13.0487 13.0487 k = 0.5000 0.2188 0.2114 ( 4824 PWs) bands (ev): -17.3126 -17.3126 -17.2466 -17.2466 -9.2600 -9.2600 -8.8434 -8.8434 -7.4117 -7.4117 -7.3627 -7.3627 -3.8851 -3.8851 -3.6623 -3.6623 -2.0247 -2.0247 -1.9468 -1.9468 -1.6767 -1.6767 -1.5799 -1.5799 5.3369 5.3369 5.4929 5.4929 5.7280 5.7280 5.8337 5.8337 6.1884 6.1884 6.4934 6.4934 6.6227 6.6227 7.1032 7.1032 7.3008 7.3008 7.3631 7.3631 7.4458 7.4458 7.6001 7.6001 10.5832 10.5832 11.2547 11.2547 11.3236 11.3236 11.7679 11.7679 13.0105 13.0105 k = 0.5000 0.2188 0.1880 ( 4824 PWs) bands (ev): -17.3146 -17.3146 -17.2472 -17.2472 -9.2697 -9.2697 -8.8487 -8.8487 -7.4086 -7.4086 -7.3597 -7.3597 -3.8879 -3.8879 -3.6584 -3.6584 -2.0248 -2.0248 -1.9518 -1.9518 -1.6735 -1.6735 -1.5745 -1.5745 5.3610 5.3610 5.5031 5.5031 5.7532 5.7532 5.8531 5.8531 6.1887 6.1887 6.5464 6.5464 6.6611 6.6611 7.1192 7.1192 7.2833 7.2833 7.3657 7.3657 7.4752 7.4752 7.6136 7.6136 10.5194 10.5194 11.2339 11.2339 11.3027 11.3027 11.7144 11.7144 12.9757 12.9757 k = 0.5000 0.2188 0.1645 ( 4828 PWs) bands (ev): -17.3163 -17.3163 -17.2477 -17.2477 -9.2784 -9.2784 -8.8533 -8.8533 -7.4058 -7.4058 -7.3569 -7.3569 -3.8905 -3.8905 -3.6550 -3.6550 -2.0252 -2.0252 -1.9561 -1.9561 -1.6708 -1.6708 -1.5696 -1.5696 5.3817 5.3817 5.5121 5.5121 5.7764 5.7764 5.8711 5.8711 6.1886 6.1886 6.5939 6.5939 6.6978 6.6978 7.1339 7.1339 7.2674 7.2674 7.3664 7.3664 7.5028 7.5028 7.6277 7.6277 10.4611 10.4611 11.2156 11.2156 11.2843 11.2843 11.6668 11.6668 12.9446 12.9446 k = 0.5000 0.2188 0.1410 ( 4826 PWs) bands (ev): -17.3177 -17.3177 -17.2482 -17.2482 -9.2859 -9.2859 -8.8573 -8.8573 -7.4033 -7.4033 -7.3544 -7.3544 -3.8929 -3.8929 -3.6521 -3.6521 -2.0259 -2.0259 -1.9597 -1.9597 -1.6686 -1.6686 -1.5652 -1.5652 5.3989 5.3989 5.5202 5.5202 5.7973 5.7973 5.8875 5.8875 6.1883 6.1883 6.6352 6.6352 6.7322 6.7322 7.1467 7.1467 7.2535 7.2535 7.3661 7.3661 7.5272 7.5272 7.6420 7.6420 10.4089 10.4089 11.1996 11.1996 11.2682 11.2682 11.6253 11.6253 12.9171 12.9171 k = 0.5000 0.2188 0.1175 ( 4838 PWs) bands (ev): -17.3190 -17.3190 -17.2486 -17.2486 -9.2923 -9.2923 -8.8608 -8.8608 -7.4011 -7.4011 -7.3522 -7.3522 -3.8950 -3.8950 -3.6497 -3.6497 -2.0269 -2.0269 -1.9626 -1.9626 -1.6668 -1.6668 -1.5614 -1.5614 5.4127 5.4127 5.5277 5.5277 5.8155 5.8155 5.9018 5.9018 6.1880 6.1880 6.6701 6.6701 6.7633 6.7633 7.1570 7.1570 7.2424 7.2424 7.3652 7.3652 7.5477 7.5477 7.6560 7.6560 10.3635 10.3635 11.1861 11.1861 11.2546 11.2546 11.5899 11.5899 12.8936 12.8936 k = 0.5000 0.2188 0.0940 ( 4834 PWs) bands (ev): -17.3201 -17.3201 -17.2489 -17.2489 -9.2976 -9.2976 -8.8636 -8.8636 -7.3992 -7.3992 -7.3504 -7.3504 -3.8968 -3.8968 -3.6478 -3.6478 -2.0279 -2.0279 -1.9649 -1.9649 -1.6654 -1.6654 -1.5583 -1.5583 5.4232 5.4232 5.5345 5.5345 5.8309 5.8309 5.9140 5.9140 6.1877 6.1877 6.6985 6.6985 6.7902 6.7902 7.1644 7.1644 7.2345 7.2345 7.3640 7.3640 7.5642 7.5642 7.6692 7.6692 10.3254 10.3254 11.1750 11.1750 11.2434 11.2434 11.5608 11.5608 12.8742 12.8742 k = 0.5000 0.2188 0.0705 ( 4850 PWs) bands (ev): -17.3209 -17.3209 -17.2492 -17.2492 -9.3017 -9.3017 -8.8658 -8.8658 -7.3977 -7.3977 -7.3489 -7.3489 -3.8982 -3.8982 -3.6463 -3.6463 -2.0289 -2.0289 -1.9665 -1.9665 -1.6643 -1.6643 -1.5559 -1.5559 5.4308 5.4308 5.5402 5.5402 5.8431 5.8431 5.9238 5.9238 6.1874 6.1874 6.7204 6.7204 6.8122 6.8122 7.1685 7.1685 7.2301 7.2301 7.3628 7.3628 7.5767 7.5767 7.6805 7.6805 10.2952 10.2952 11.1664 11.1664 11.2347 11.2347 11.5380 11.5380 12.8589 12.8589 k = 0.5000 0.2188 0.0470 ( 4850 PWs) bands (ev): -17.3215 -17.3215 -17.2493 -17.2493 -9.3046 -9.3046 -8.8674 -8.8674 -7.3967 -7.3967 -7.3479 -7.3479 -3.8992 -3.8992 -3.6452 -3.6452 -2.0296 -2.0296 -1.9677 -1.9677 -1.6636 -1.6636 -1.5541 -1.5541 5.4359 5.4359 5.5447 5.5447 5.8520 5.8520 5.9309 5.9309 6.1872 6.1872 6.7359 6.7359 6.8284 6.8284 7.1699 7.1699 7.2286 7.2286 7.3617 7.3617 7.5854 7.5854 7.6893 7.6893 10.2733 10.2733 11.1602 11.1602 11.2285 11.2285 11.5217 11.5217 12.8480 12.8480 k = 0.5000 0.2188 0.0235 ( 4850 PWs) bands (ev): -17.3218 -17.3218 -17.2495 -17.2495 -9.3063 -9.3063 -8.8683 -8.8683 -7.3960 -7.3960 -7.3473 -7.3473 -3.8998 -3.8998 -3.6446 -3.6446 -2.0301 -2.0301 -1.9683 -1.9683 -1.6632 -1.6632 -1.5530 -1.5530 5.4388 5.4388 5.5475 5.5475 5.8574 5.8574 5.9352 5.9352 6.1871 6.1871 6.7452 6.7452 6.8384 6.8384 7.1700 7.1700 7.2285 7.2285 7.3609 7.3609 7.5906 7.5906 7.6948 7.6948 10.2600 10.2600 11.1565 11.1565 11.2248 11.2248 11.5119 11.5119 12.8414 12.8414 k = 0.5000 0.2188 0.0000 ( 4852 PWs) bands (ev): -17.3219 -17.3219 -17.2495 -17.2495 -9.3069 -9.3069 -8.8687 -8.8687 -7.3958 -7.3958 -7.3470 -7.3470 -3.9000 -3.9000 -3.6443 -3.6443 -2.0303 -2.0303 -1.9685 -1.9685 -1.6631 -1.6631 -1.5526 -1.5526 5.4398 5.4398 5.5484 5.5484 5.8592 5.8592 5.9367 5.9367 6.1870 6.1870 6.7482 6.7482 6.8417 6.8417 7.1699 7.1699 7.2286 7.2286 7.3606 7.3606 7.5923 7.5923 7.6967 7.6967 10.2555 10.2555 11.1553 11.1553 11.2235 11.2235 11.5086 11.5086 12.8392 12.8392 k = 0.0000 0.0000 1.2471 ( 4864 PWs) bands (ev): -17.2207 -17.2207 -17.1889 -17.1889 -8.4886 -8.4886 -8.4593 -8.4593 -7.4705 -7.4705 -7.3428 -7.3428 -4.1368 -4.1368 -3.8639 -3.8639 -2.4299 -2.4299 -2.1795 -2.1795 -2.1105 -2.1105 -1.6768 -1.6768 3.4290 3.4290 3.4869 3.4869 4.1307 4.1307 5.1558 5.1558 5.2683 5.2683 6.3951 6.3951 7.0961 7.0961 7.2355 7.2355 7.2678 7.2678 7.3523 7.3523 7.6085 7.6085 7.7415 7.7415 12.5716 12.5716 12.9763 12.9763 13.0118 13.0118 13.6456 13.6456 13.9221 13.9222 k = 0.0208 0.0091 1.2471 ( 4864 PWs) bands (ev): -17.2207 -17.2207 -17.1889 -17.1889 -8.4886 -8.4886 -8.4593 -8.4593 -7.4703 -7.4703 -7.3430 -7.3430 -4.1366 -4.1366 -3.8641 -3.8641 -2.4293 -2.4293 -2.1824 -2.1824 -2.1077 -2.1077 -1.6774 -1.6774 3.4290 3.4290 3.4869 3.4869 4.1315 4.1315 5.1559 5.1559 5.2682 5.2682 6.3927 6.3927 7.0961 7.0961 7.2362 7.2362 7.2683 7.2683 7.3529 7.3529 7.6091 7.6091 7.7409 7.7409 12.5719 12.5719 12.9456 12.9456 13.0456 13.0456 13.6468 13.6468 13.9211 13.9212 k = 0.0417 0.0182 1.2471 ( 4868 PWs) bands (ev): -17.2207 -17.2207 -17.1889 -17.1889 -8.4886 -8.4886 -8.4593 -8.4593 -7.4698 -7.4698 -7.3435 -7.3435 -4.1362 -4.1362 -3.8645 -3.8645 -2.4276 -2.4276 -2.1899 -2.1899 -2.1004 -2.1004 -1.6791 -1.6791 3.4290 3.4290 3.4870 3.4870 4.1336 4.1336 5.1561 5.1561 5.2681 5.2681 6.3855 6.3855 7.0961 7.0961 7.2382 7.2382 7.2696 7.2696 7.3547 7.3547 7.6106 7.6106 7.7392 7.7392 12.5729 12.5729 12.9051 12.9051 13.0954 13.0954 13.6504 13.6504 13.9177 13.9177 k = 0.0625 0.0274 1.2471 ( 4868 PWs) bands (ev): -17.2207 -17.2207 -17.1889 -17.1889 -8.4886 -8.4886 -8.4593 -8.4593 -7.4691 -7.4691 -7.3443 -7.3443 -4.1355 -4.1355 -3.8652 -3.8652 -2.4247 -2.4247 -2.2002 -2.2002 -2.0907 -2.0907 -1.6818 -1.6818 3.4290 3.4290 3.4871 3.4871 4.1370 4.1370 5.1565 5.1565 5.2679 5.2679 6.3743 6.3743 7.0961 7.0961 7.2410 7.2410 7.2718 7.2718 7.3577 7.3577 7.6132 7.6132 7.7363 7.7363 12.5747 12.5747 12.8666 12.8666 13.1492 13.1492 13.6562 13.6562 13.9139 13.9140 k = 0.0833 0.0365 1.2471 ( 4864 PWs) bands (ev): -17.2207 -17.2207 -17.1889 -17.1889 -8.4885 -8.4885 -8.4593 -8.4593 -7.4681 -7.4681 -7.3454 -7.3454 -4.1345 -4.1345 -3.8661 -3.8661 -2.4208 -2.4208 -2.2118 -2.2118 -2.0799 -2.0799 -1.6853 -1.6853 3.4290 3.4290 3.4873 3.4873 4.1414 4.1414 5.1571 5.1571 5.2677 5.2677 6.3599 6.3599 7.0961 7.0961 7.2441 7.2441 7.2744 7.2744 7.3621 7.3621 7.6168 7.6168 7.7325 7.7325 12.5772 12.5772 12.8310 12.8310 13.2063 13.2063 13.6639 13.6639 13.9091 13.9091 k = 0.1042 0.0456 1.2471 ( 4874 PWs) bands (ev): -17.2207 -17.2207 -17.1889 -17.1889 -8.4885 -8.4885 -8.4593 -8.4593 -7.4669 -7.4669 -7.3467 -7.3467 -4.1334 -4.1334 -3.8672 -3.8672 -2.4160 -2.4160 -2.2239 -2.2239 -2.0688 -2.0688 -1.6896 -1.6896 3.4290 3.4290 3.4874 3.4874 4.1466 4.1466 5.1577 5.1577 5.2674 5.2674 6.3434 6.3434 7.0961 7.0961 7.2472 7.2472 7.2772 7.2772 7.3677 7.3677 7.6212 7.6212 7.7277 7.7277 12.5805 12.5805 12.7982 12.7982 13.2664 13.2664 13.6733 13.6733 13.9037 13.9037 k = 0.1250 0.0547 1.2471 ( 4878 PWs) bands (ev): -17.2207 -17.2207 -17.1889 -17.1889 -8.4885 -8.4885 -8.4593 -8.4593 -7.4656 -7.4656 -7.3482 -7.3482 -4.1322 -4.1322 -3.8683 -3.8683 -2.4104 -2.4104 -2.2360 -2.2360 -2.0582 -2.0582 -1.6943 -1.6943 3.4290 3.4290 3.4876 3.4876 4.1522 4.1522 5.1584 5.1584 5.2671 5.2671 6.3260 6.3260 7.0961 7.0961 7.2500 7.2500 7.2797 7.2797 7.3743 7.3743 7.6265 7.6265 7.7220 7.7220 12.5847 12.5847 12.7684 12.7684 13.3293 13.3293 13.6839 13.6839 13.8976 13.8976 k = 0.1458 0.0638 1.2471 ( 4872 PWs) bands (ev): -17.2207 -17.2207 -17.1889 -17.1889 -8.4885 -8.4885 -8.4593 -8.4593 -7.4643 -7.4643 -7.3496 -7.3496 -4.1310 -4.1310 -3.8695 -3.8695 -2.4043 -2.4043 -2.2478 -2.2478 -2.0482 -2.0482 -1.6992 -1.6992 3.4290 3.4290 3.4878 3.4878 4.1579 4.1579 5.1592 5.1592 5.2668 5.2668 6.3089 6.3089 7.0961 7.0961 7.2525 7.2525 7.2817 7.2817 7.3814 7.3814 7.6325 7.6325 7.7156 7.7156 12.5900 12.5900 12.7415 12.7415 13.3950 13.3950 13.6951 13.6951 13.8912 13.8912 k = 0.1667 0.0729 1.2471 ( 4858 PWs) bands (ev): -17.2207 -17.2207 -17.1889 -17.1889 -8.4885 -8.4885 -8.4593 -8.4593 -7.4630 -7.4630 -7.3510 -7.3510 -4.1298 -4.1298 -3.8706 -3.8706 -2.3979 -2.3979 -2.2588 -2.2588 -2.0394 -2.0394 -1.7038 -1.7038 3.4290 3.4290 3.4879 3.4879 4.1632 4.1632 5.1599 5.1599 5.2665 5.2665 6.2932 6.2932 7.0961 7.0961 7.2546 7.2546 7.2831 7.2831 7.3884 7.3884 7.6391 7.6391 7.7086 7.7086 12.5963 12.5963 12.7174 12.7174 13.4632 13.4632 13.7063 13.7063 13.8845 13.8845 k = 0.1875 0.0821 1.2471 ( 4866 PWs) bands (ev): -17.2207 -17.2207 -17.1889 -17.1889 -8.4885 -8.4885 -8.4593 -8.4593 -7.4619 -7.4619 -7.3522 -7.3522 -4.1289 -4.1289 -3.8716 -3.8716 -2.3918 -2.3918 -2.2686 -2.2686 -2.0321 -2.0321 -1.7079 -1.7079 3.4290 3.4290 3.4881 3.4881 4.1678 4.1678 5.1605 5.1605 5.2663 5.2663 6.2798 6.2798 7.0961 7.0961 7.2564 7.2564 7.2839 7.2839 7.3946 7.3946 7.6460 7.6460 7.7013 7.7013 12.6036 12.6036 12.6962 12.6962 13.5337 13.5337 13.7166 13.7166 13.8780 13.8780 k = 0.2083 0.0912 1.2471 ( 4866 PWs) bands (ev): -17.2207 -17.2207 -17.1889 -17.1889 -8.4885 -8.4885 -8.4593 -8.4593 -7.4610 -7.4610 -7.3532 -7.3532 -4.1281 -4.1281 -3.8723 -3.8723 -2.3864 -2.3864 -2.2766 -2.2766 -2.0266 -2.0266 -1.7112 -1.7112 3.4290 3.4290 3.4882 3.4882 4.1713 4.1713 5.1610 5.1610 5.2661 5.2661 6.2697 6.2697 7.0961 7.0961 7.2578 7.2578 7.2843 7.2843 7.3995 7.3995 7.6529 7.6529 7.6941 7.6941 12.6118 12.6118 12.6780 12.6780 13.6060 13.6060 13.7253 13.7253 13.8719 13.8719 k = 0.2292 0.1003 1.2471 ( 4866 PWs) bands (ev): -17.2207 -17.2207 -17.1889 -17.1889 -8.4885 -8.4885 -8.4593 -8.4593 -7.4605 -7.4605 -7.3538 -7.3538 -4.1276 -4.1276 -3.8727 -3.8727 -2.3827 -2.3827 -2.2819 -2.2819 -2.0232 -2.0232 -1.7132 -1.7132 3.4290 3.4290 3.4882 3.4882 4.1736 4.1736 5.1613 5.1613 5.2660 5.2660 6.2634 6.2634 7.0961 7.0961 7.2586 7.2586 7.2845 7.2845 7.4026 7.4026 7.6589 7.6589 7.6880 7.6880 12.6198 12.6198 12.6640 12.6640 13.6780 13.6780 13.7320 13.7320 13.8468 13.8468 k = 0.2500 0.1094 1.2471 ( 4880 PWs) bands (ev): -17.2207 -17.2207 -17.1889 -17.1889 -8.4885 -8.4885 -8.4594 -8.4594 -7.4603 -7.4603 -7.3540 -7.3540 -4.1274 -4.1274 -3.8729 -3.8729 -2.3814 -2.3814 -2.2837 -2.2837 -2.0221 -2.0221 -1.7139 -1.7139 3.4290 3.4290 3.4883 3.4883 4.1743 4.1743 5.1614 5.1614 5.2659 5.2659 6.2613 6.2613 7.0961 7.0961 7.2589 7.2589 7.2846 7.2846 7.4036 7.4036 7.6617 7.6617 7.6852 7.6852 12.6239 12.6239 12.6579 12.6579 13.7211 13.7211 13.7442 13.7442 13.7934 13.7935 Writing output data file Ba2ZrO4.save init_run : 0.32s CPU 0.46s WALL ( 1 calls) electrons : 510.92s CPU 516.33s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.05s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 510.92s CPU 516.32s WALL ( 1 calls) v_of_rho : 0.01s 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 : 0.05s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 327 calls) cegterg : 485.44s CPU 489.99s WALL ( 1014 calls) Called by sum_band: Called by *egterg: h_psi : 325.52s CPU 328.75s WALL ( 18174 calls) s_psi : 8.32s CPU 8.50s WALL ( 18174 calls) g_psi : 0.46s CPU 0.49s WALL ( 16833 calls) cdiaghg : 135.64s CPU 136.82s WALL ( 17160 calls) cegterg:over : 13.59s CPU 13.40s WALL ( 16833 calls) cegterg:upda : 13.64s CPU 14.02s WALL ( 16833 calls) cegterg:last : 5.32s CPU 5.45s WALL ( 2008 calls) cdiaghg:chol : 7.60s CPU 7.79s WALL ( 17160 calls) cdiaghg:inve : 5.30s CPU 5.26s WALL ( 17160 calls) cdiaghg:para : 8.44s CPU 8.24s WALL ( 34320 calls) Called by h_psi: h_psi:vloc : 303.98s CPU 306.94s WALL ( 18174 calls) h_psi:vnl : 21.09s CPU 21.30s WALL ( 18174 calls) add_vuspsi : 10.42s CPU 10.43s WALL ( 18174 calls) General routines calbec : 10.59s CPU 10.82s WALL ( 18174 calls) fft : 0.02s CPU 0.02s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 280.68s CPU 283.31s WALL ( 1398944 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.24s CPU 0.50s WALL ( 654 calls) Parallel routines fft_scatter : 79.17s CPU 80.31s WALL ( 1398967 calls) PWSCF : 8m49.96s CPU 9m11.64s WALL This run was terminated on: 14:37:35 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=