Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 7: 4 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: ./HgBr.save/ file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 57 16 3245 1071 166 Max 121 58 17 3247 1094 168 Sum 4333 2083 595 116845 38979 6017 bravais-lattice index = 14 lattice parameter (alat) = 12.2134 a.u. unit-cell volume = 814.7852 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 416.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.213450 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.740066 celldm(5)= -0.740066 celldm(6)= 0.480132 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.480132 0.877196 0.000000 ) a(3) = ( -0.740066 -0.438598 0.509837 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.547349 0.980705 ) b(2) = ( 0.000000 1.139996 0.980705 ) b(3) = ( 0.000000 0.000000 1.961411 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 Hg 12.00 200.59000 Hg( 1.00) Br 7.00 79.90400 Br( 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= 315 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 2) = ( 0.0000000 0.0000000 0.0204314), wk = 0.0031746 k( 3) = ( 0.0000000 0.0000000 0.0408627), wk = 0.0031746 k( 4) = ( 0.0000000 0.0000000 0.0612941), wk = 0.0031746 k( 5) = ( 0.0000000 0.0000000 0.0817255), wk = 0.0031746 k( 6) = ( 0.0000000 0.0000000 0.1021568), wk = 0.0031746 k( 7) = ( 0.0000000 0.0000000 0.1225882), wk = 0.0031746 k( 8) = ( 0.0000000 0.0000000 0.1430196), wk = 0.0031746 k( 9) = ( 0.0000000 0.0000000 0.1634509), wk = 0.0031746 k( 10) = ( 0.0000000 0.0000000 0.1838823), wk = 0.0031746 k( 11) = ( 0.0000000 0.0000000 0.2043136), wk = 0.0031746 k( 12) = ( 0.0000000 0.0000000 0.2247450), wk = 0.0031746 k( 13) = ( 0.0000000 0.0000000 0.2451764), wk = 0.0031746 k( 14) = ( 0.0000000 0.0000000 0.2656077), wk = 0.0031746 k( 15) = ( 0.0000000 0.0000000 0.2860391), wk = 0.0031746 k( 16) = ( 0.0000000 0.0000000 0.3064705), wk = 0.0031746 k( 17) = ( 0.0000000 0.0000000 0.3269018), wk = 0.0031746 k( 18) = ( 0.0000000 0.0000000 0.3473332), wk = 0.0031746 k( 19) = ( 0.0000000 0.0000000 0.3677646), wk = 0.0031746 k( 20) = ( 0.0000000 0.0000000 0.3881959), wk = 0.0031746 k( 21) = ( 0.0000000 0.0000000 0.4086273), wk = 0.0031746 k( 22) = ( 0.0000000 0.0000000 0.4290586), wk = 0.0031746 k( 23) = ( 0.0000000 0.0000000 0.4494900), wk = 0.0031746 k( 24) = ( 0.0000000 0.0000000 0.4699214), wk = 0.0031746 k( 25) = ( 0.0000000 0.0000000 0.4903527), wk = 0.0031746 k( 26) = ( 0.0000000 0.0000000 0.5107841), wk = 0.0031746 k( 27) = ( 0.0000000 0.0000000 0.5312155), wk = 0.0031746 k( 28) = ( 0.0000000 0.0000000 0.5516468), wk = 0.0031746 k( 29) = ( 0.0000000 0.0000000 0.5720782), wk = 0.0031746 k( 30) = ( 0.0000000 0.0000000 0.5925096), wk = 0.0031746 k( 31) = ( 0.0000000 0.0000000 0.6129409), wk = 0.0031746 k( 32) = ( 0.0000000 0.0000000 0.6333723), wk = 0.0031746 k( 33) = ( 0.0000000 0.0000000 0.6538036), wk = 0.0031746 k( 34) = ( 0.0000000 0.0000000 0.6742350), wk = 0.0031746 k( 35) = ( 0.0000000 0.0000000 0.6946664), wk = 0.0031746 k( 36) = ( 0.0000000 0.0000000 0.7150977), wk = 0.0031746 k( 37) = ( 0.0000000 0.0000000 0.7355291), wk = 0.0031746 k( 38) = ( 0.0000000 0.0000000 0.7559605), wk = 0.0031746 k( 39) = ( 0.0000000 0.0000000 0.7763918), wk = 0.0031746 k( 40) = ( 0.0000000 0.0000000 0.7968232), wk = 0.0031746 k( 41) = ( 0.0000000 0.0000000 0.8172546), wk = 0.0031746 k( 42) = ( 0.0000000 0.0000000 0.8376859), wk = 0.0031746 k( 43) = ( 0.0000000 0.0000000 0.8581173), wk = 0.0031746 k( 44) = ( 0.0000000 0.0000000 0.8785487), wk = 0.0031746 k( 45) = ( 0.0000000 0.0000000 0.8989800), wk = 0.0031746 k( 46) = ( 0.0000000 0.0000000 0.9194114), wk = 0.0031746 k( 47) = ( 0.0000000 0.0000000 0.9398428), wk = 0.0031746 k( 48) = ( 0.0000000 0.0000000 0.9602741), wk = 0.0031746 k( 49) = ( 0.0000000 0.0000000 0.9807055), wk = 0.0031746 k( 50) = ( 0.0000000 0.0000000 0.9807055), wk = 0.0031746 k( 51) = ( -0.0097564 0.0164624 0.9807055), wk = 0.0031746 k( 52) = ( -0.0195128 0.0329248 0.9807055), wk = 0.0031746 k( 53) = ( -0.0292692 0.0493873 0.9807055), wk = 0.0031746 k( 54) = ( -0.0390256 0.0658497 0.9807055), wk = 0.0031746 k( 55) = ( -0.0487820 0.0823121 0.9807055), wk = 0.0031746 k( 56) = ( -0.0585384 0.0987745 0.9807055), wk = 0.0031746 k( 57) = ( -0.0682948 0.1152369 0.9807055), wk = 0.0031746 k( 58) = ( -0.0780512 0.1316993 0.9807055), wk = 0.0031746 k( 59) = ( -0.0878076 0.1481618 0.9807055), wk = 0.0031746 k( 60) = ( -0.0878076 0.1481618 0.9807055), wk = 0.0031746 k( 61) = ( -0.0951682 0.1605816 0.9662684), wk = 0.0031746 k( 62) = ( -0.1025288 0.1730014 0.9518312), wk = 0.0031746 k( 63) = ( -0.1098894 0.1854213 0.9373941), wk = 0.0031746 k( 64) = ( -0.1172499 0.1978411 0.9229570), wk = 0.0031746 k( 65) = ( -0.1246105 0.2102609 0.9085199), wk = 0.0031746 k( 66) = ( -0.1319711 0.2226808 0.8940828), wk = 0.0031746 k( 67) = ( -0.1393317 0.2351006 0.8796456), wk = 0.0031746 k( 68) = ( -0.1466923 0.2475204 0.8652085), wk = 0.0031746 k( 69) = ( -0.1540528 0.2599403 0.8507714), wk = 0.0031746 k( 70) = ( -0.1614134 0.2723601 0.8363343), wk = 0.0031746 k( 71) = ( -0.1687740 0.2847799 0.8218972), wk = 0.0031746 k( 72) = ( -0.1761346 0.2971998 0.8074601), wk = 0.0031746 k( 73) = ( -0.1834951 0.3096196 0.7930229), wk = 0.0031746 k( 74) = ( -0.1908557 0.3220394 0.7785858), wk = 0.0031746 k( 75) = ( -0.1982163 0.3344593 0.7641487), wk = 0.0031746 k( 76) = ( -0.2055769 0.3468791 0.7497116), wk = 0.0031746 k( 77) = ( -0.2129375 0.3592989 0.7352745), wk = 0.0031746 k( 78) = ( -0.2202980 0.3717188 0.7208374), wk = 0.0031746 k( 79) = ( -0.2276586 0.3841386 0.7064002), wk = 0.0031746 k( 80) = ( -0.2350192 0.3965584 0.6919631), wk = 0.0031746 k( 81) = ( -0.2423798 0.4089783 0.6775260), wk = 0.0031746 k( 82) = ( -0.2497403 0.4213981 0.6630889), wk = 0.0031746 k( 83) = ( -0.2571009 0.4338180 0.6486518), wk = 0.0031746 k( 84) = ( -0.2644615 0.4462378 0.6342146), wk = 0.0031746 k( 85) = ( -0.2718221 0.4586576 0.6197775), wk = 0.0031746 k( 86) = ( -0.2791827 0.4710774 0.6053404), wk = 0.0031746 k( 87) = ( -0.2865432 0.4834973 0.5909033), wk = 0.0031746 k( 88) = ( -0.2939038 0.4959171 0.5764662), wk = 0.0031746 k( 89) = ( -0.2939038 0.4959171 0.5764662), wk = 0.0031746 k( 90) = ( -0.2865562 0.4835192 0.5620545), wk = 0.0031746 k( 91) = ( -0.2792086 0.4711213 0.5476429), wk = 0.0031746 k( 92) = ( -0.2718610 0.4587233 0.5332312), wk = 0.0031746 k( 93) = ( -0.2645134 0.4463254 0.5188195), wk = 0.0031746 k( 94) = ( -0.2571658 0.4339275 0.5044079), wk = 0.0031746 k( 95) = ( -0.2498182 0.4215295 0.4899962), wk = 0.0031746 k( 96) = ( -0.2424707 0.4091316 0.4755846), wk = 0.0031746 k( 97) = ( -0.2351231 0.3967337 0.4611729), wk = 0.0031746 k( 98) = ( -0.2277755 0.3843358 0.4467613), wk = 0.0031746 k( 99) = ( -0.2204279 0.3719378 0.4323496), wk = 0.0031746 k( 100) = ( -0.2130803 0.3595399 0.4179380), wk = 0.0031746 k( 101) = ( -0.2057327 0.3471420 0.4035263), wk = 0.0031746 k( 102) = ( -0.1983851 0.3347441 0.3891147), wk = 0.0031746 k( 103) = ( -0.1910375 0.3223461 0.3747030), wk = 0.0031746 k( 104) = ( -0.1836899 0.3099482 0.3602913), wk = 0.0031746 k( 105) = ( -0.1763423 0.2975503 0.3458797), wk = 0.0031746 k( 106) = ( -0.1689947 0.2851523 0.3314680), wk = 0.0031746 k( 107) = ( -0.1616471 0.2727544 0.3170564), wk = 0.0031746 k( 108) = ( -0.1542995 0.2603565 0.3026447), wk = 0.0031746 k( 109) = ( -0.1469519 0.2479586 0.2882331), wk = 0.0031746 k( 110) = ( -0.1396043 0.2355606 0.2738214), wk = 0.0031746 k( 111) = ( -0.1322567 0.2231627 0.2594098), wk = 0.0031746 k( 112) = ( -0.1249091 0.2107648 0.2449981), wk = 0.0031746 k( 113) = ( -0.1175615 0.1983669 0.2305865), wk = 0.0031746 k( 114) = ( -0.1102139 0.1859689 0.2161748), wk = 0.0031746 k( 115) = ( -0.1028663 0.1735710 0.2017632), wk = 0.0031746 k( 116) = ( -0.0955187 0.1611731 0.1873515), wk = 0.0031746 k( 117) = ( -0.0881711 0.1487751 0.1729398), wk = 0.0031746 k( 118) = ( -0.0808235 0.1363772 0.1585282), wk = 0.0031746 k( 119) = ( -0.0734759 0.1239793 0.1441165), wk = 0.0031746 k( 120) = ( -0.0661284 0.1115814 0.1297049), wk = 0.0031746 k( 121) = ( -0.0587808 0.0991834 0.1152932), wk = 0.0031746 k( 122) = ( -0.0514332 0.0867855 0.1008816), wk = 0.0031746 k( 123) = ( -0.0440856 0.0743876 0.0864699), wk = 0.0031746 k( 124) = ( -0.0367380 0.0619896 0.0720583), wk = 0.0031746 k( 125) = ( -0.0293904 0.0495917 0.0576466), wk = 0.0031746 k( 126) = ( -0.0220428 0.0371938 0.0432350), wk = 0.0031746 k( 127) = ( -0.0146952 0.0247959 0.0288233), wk = 0.0031746 k( 128) = ( -0.0073476 0.0123979 0.0144117), wk = 0.0031746 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 131) = ( 0.0172414 0.0102181 0.0000000), wk = 0.0031746 k( 132) = ( 0.0344828 0.0204361 0.0000000), wk = 0.0031746 k( 133) = ( 0.0517241 0.0306542 0.0000000), wk = 0.0031746 k( 134) = ( 0.0689655 0.0408722 0.0000000), wk = 0.0031746 k( 135) = ( 0.0862069 0.0510903 0.0000000), wk = 0.0031746 k( 136) = ( 0.1034483 0.0613083 0.0000000), wk = 0.0031746 k( 137) = ( 0.1206897 0.0715264 0.0000000), wk = 0.0031746 k( 138) = ( 0.1379310 0.0817444 0.0000000), wk = 0.0031746 k( 139) = ( 0.1551724 0.0919625 0.0000000), wk = 0.0031746 k( 140) = ( 0.1724138 0.1021805 0.0000000), wk = 0.0031746 k( 141) = ( 0.1896552 0.1123986 0.0000000), wk = 0.0031746 k( 142) = ( 0.2068966 0.1226166 0.0000000), wk = 0.0031746 k( 143) = ( 0.2241379 0.1328347 0.0000000), wk = 0.0031746 k( 144) = ( 0.2413793 0.1430527 0.0000000), wk = 0.0031746 k( 145) = ( 0.2586207 0.1532708 0.0000000), wk = 0.0031746 k( 146) = ( 0.2758621 0.1634888 0.0000000), wk = 0.0031746 k( 147) = ( 0.2931034 0.1737069 0.0000000), wk = 0.0031746 k( 148) = ( 0.3103448 0.1839249 0.0000000), wk = 0.0031746 k( 149) = ( 0.3275862 0.1941430 0.0000000), wk = 0.0031746 k( 150) = ( 0.3448276 0.2043611 0.0000000), wk = 0.0031746 k( 151) = ( 0.3620690 0.2145791 0.0000000), wk = 0.0031746 k( 152) = ( 0.3793103 0.2247972 0.0000000), wk = 0.0031746 k( 153) = ( 0.3965517 0.2350152 0.0000000), wk = 0.0031746 k( 154) = ( 0.4137931 0.2452333 0.0000000), wk = 0.0031746 k( 155) = ( 0.4310345 0.2554513 0.0000000), wk = 0.0031746 k( 156) = ( 0.4482759 0.2656694 0.0000000), wk = 0.0031746 k( 157) = ( 0.4655172 0.2758874 0.0000000), wk = 0.0031746 k( 158) = ( 0.4827586 0.2861055 0.0000000), wk = 0.0031746 k( 159) = ( 0.5000000 0.2963235 0.0000000), wk = 0.0031746 k( 160) = ( 0.5000000 0.2963235 0.0000000), wk = 0.0031746 k( 161) = ( 0.4926394 0.3087434 0.0144371), wk = 0.0031746 k( 162) = ( 0.4852788 0.3211632 0.0288742), wk = 0.0031746 k( 163) = ( 0.4779183 0.3335830 0.0433113), wk = 0.0031746 k( 164) = ( 0.4705577 0.3460029 0.0577485), wk = 0.0031746 k( 165) = ( 0.4631971 0.3584227 0.0721856), wk = 0.0031746 k( 166) = ( 0.4558365 0.3708425 0.0866227), wk = 0.0031746 k( 167) = ( 0.4484760 0.3832624 0.1010598), wk = 0.0031746 k( 168) = ( 0.4411154 0.3956822 0.1154969), wk = 0.0031746 k( 169) = ( 0.4337548 0.4081020 0.1299341), wk = 0.0031746 k( 170) = ( 0.4263942 0.4205219 0.1443712), wk = 0.0031746 k( 171) = ( 0.4190336 0.4329417 0.1588083), wk = 0.0031746 k( 172) = ( 0.4116731 0.4453615 0.1732454), wk = 0.0031746 k( 173) = ( 0.4043125 0.4577814 0.1876825), wk = 0.0031746 k( 174) = ( 0.3969519 0.4702012 0.2021197), wk = 0.0031746 k( 175) = ( 0.3895913 0.4826210 0.2165568), wk = 0.0031746 k( 176) = ( 0.3822308 0.4950409 0.2309939), wk = 0.0031746 k( 177) = ( 0.3748702 0.5074607 0.2454310), wk = 0.0031746 k( 178) = ( 0.3675096 0.5198805 0.2598681), wk = 0.0031746 k( 179) = ( 0.3601490 0.5323004 0.2743052), wk = 0.0031746 k( 180) = ( 0.3527884 0.5447202 0.2887424), wk = 0.0031746 k( 181) = ( 0.3454279 0.5571400 0.3031795), wk = 0.0031746 k( 182) = ( 0.3380673 0.5695599 0.3176166), wk = 0.0031746 k( 183) = ( 0.3307067 0.5819797 0.3320537), wk = 0.0031746 k( 184) = ( 0.3233461 0.5943995 0.3464908), wk = 0.0031746 k( 185) = ( 0.3159856 0.6068194 0.3609280), wk = 0.0031746 k( 186) = ( 0.3086250 0.6192392 0.3753651), wk = 0.0031746 k( 187) = ( 0.3012644 0.6316591 0.3898022), wk = 0.0031746 k( 188) = ( 0.2939038 0.6440789 0.4042393), wk = 0.0031746 k( 189) = ( 0.2939038 0.6440789 0.4042393), wk = 0.0031746 k( 190) = ( 0.2755348 0.6394488 0.4096214), wk = 0.0031746 k( 191) = ( 0.2571658 0.6348188 0.4150035), wk = 0.0031746 k( 192) = ( 0.2387969 0.6301887 0.4203856), wk = 0.0031746 k( 193) = ( 0.2204279 0.6255587 0.4257677), wk = 0.0031746 k( 194) = ( 0.2020589 0.6209286 0.4311498), wk = 0.0031746 k( 195) = ( 0.1836899 0.6162986 0.4365319), wk = 0.0031746 k( 196) = ( 0.1653209 0.6116685 0.4419139), wk = 0.0031746 k( 197) = ( 0.1469519 0.6070384 0.4472960), wk = 0.0031746 k( 198) = ( 0.1285829 0.6024084 0.4526781), wk = 0.0031746 k( 199) = ( 0.1102139 0.5977783 0.4580602), wk = 0.0031746 k( 200) = ( 0.0918449 0.5931483 0.4634423), wk = 0.0031746 k( 201) = ( 0.0734759 0.5885182 0.4688244), wk = 0.0031746 k( 202) = ( 0.0551070 0.5838882 0.4742065), wk = 0.0031746 k( 203) = ( 0.0367380 0.5792581 0.4795886), wk = 0.0031746 k( 204) = ( 0.0183690 0.5746280 0.4849706), wk = 0.0031746 k( 205) = ( 0.0000000 0.5699980 0.4903527), wk = 0.0031746 k( 206) = ( 0.0000000 0.5699980 0.4903527), wk = 0.0031746 k( 207) = ( 0.0073529 0.5575911 0.5047749), wk = 0.0031746 k( 208) = ( 0.0147059 0.5451841 0.5191970), wk = 0.0031746 k( 209) = ( 0.0220588 0.5327772 0.5336192), wk = 0.0031746 k( 210) = ( 0.0294118 0.5203702 0.5480413), wk = 0.0031746 k( 211) = ( 0.0367647 0.5079632 0.5624634), wk = 0.0031746 k( 212) = ( 0.0441177 0.4955563 0.5768856), wk = 0.0031746 k( 213) = ( 0.0514706 0.4831494 0.5913077), wk = 0.0031746 k( 214) = ( 0.0588235 0.4707424 0.6057299), wk = 0.0031746 k( 215) = ( 0.0661765 0.4583355 0.6201520), wk = 0.0031746 k( 216) = ( 0.0735294 0.4459285 0.6345741), wk = 0.0031746 k( 217) = ( 0.0808824 0.4335216 0.6489963), wk = 0.0031746 k( 218) = ( 0.0882353 0.4211146 0.6634184), wk = 0.0031746 k( 219) = ( 0.0955882 0.4087077 0.6778406), wk = 0.0031746 k( 220) = ( 0.1029412 0.3963007 0.6922627), wk = 0.0031746 k( 221) = ( 0.1102941 0.3838938 0.7066848), wk = 0.0031746 k( 222) = ( 0.1176471 0.3714868 0.7211070), wk = 0.0031746 k( 223) = ( 0.1250000 0.3590799 0.7355291), wk = 0.0031746 k( 224) = ( 0.1323529 0.3466729 0.7499512), wk = 0.0031746 k( 225) = ( 0.1397059 0.3342660 0.7643734), wk = 0.0031746 k( 226) = ( 0.1470588 0.3218590 0.7787955), wk = 0.0031746 k( 227) = ( 0.1544118 0.3094521 0.7932177), wk = 0.0031746 k( 228) = ( 0.1617647 0.2970451 0.8076398), wk = 0.0031746 k( 229) = ( 0.1691177 0.2846382 0.8220620), wk = 0.0031746 k( 230) = ( 0.1764706 0.2722312 0.8364841), wk = 0.0031746 k( 231) = ( 0.1838235 0.2598243 0.8509062), wk = 0.0031746 k( 232) = ( 0.1911765 0.2474173 0.8653284), wk = 0.0031746 k( 233) = ( 0.1985294 0.2350104 0.8797505), wk = 0.0031746 k( 234) = ( 0.2058823 0.2226035 0.8941726), wk = 0.0031746 k( 235) = ( 0.2132353 0.2101965 0.9085948), wk = 0.0031746 k( 236) = ( 0.2205882 0.1977895 0.9230169), wk = 0.0031746 k( 237) = ( 0.2279412 0.1853826 0.9374391), wk = 0.0031746 k( 238) = ( 0.2352941 0.1729757 0.9518612), wk = 0.0031746 k( 239) = ( 0.2426471 0.1605687 0.9662833), wk = 0.0031746 k( 240) = ( 0.2500000 0.1481618 0.9807055), wk = 0.0031746 k( 241) = ( 0.2500000 0.1481618 0.9807055), wk = 0.0031746 k( 242) = ( 0.2647059 0.1568772 0.9705745), wk = 0.0031746 k( 243) = ( 0.2794118 0.1655926 0.9604435), wk = 0.0031746 k( 244) = ( 0.2941177 0.1743080 0.9503125), wk = 0.0031746 k( 245) = ( 0.3088235 0.1830234 0.9401815), wk = 0.0031746 k( 246) = ( 0.3235294 0.1917388 0.9300505), wk = 0.0031746 k( 247) = ( 0.3382353 0.2004541 0.9199195), wk = 0.0031746 k( 248) = ( 0.3529412 0.2091695 0.9097885), wk = 0.0031746 k( 249) = ( 0.3676471 0.2178849 0.8996575), wk = 0.0031746 k( 250) = ( 0.3823529 0.2266003 0.8895266), wk = 0.0031746 k( 251) = ( 0.3970588 0.2353157 0.8793956), wk = 0.0031746 k( 252) = ( 0.4117647 0.2440311 0.8692646), wk = 0.0031746 k( 253) = ( 0.4264706 0.2527465 0.8591336), wk = 0.0031746 k( 254) = ( 0.4411765 0.2614619 0.8490026), wk = 0.0031746 k( 255) = ( 0.4558823 0.2701773 0.8388716), wk = 0.0031746 k( 256) = ( 0.4705882 0.2788927 0.8287406), wk = 0.0031746 k( 257) = ( 0.4852941 0.2876081 0.8186096), wk = 0.0031746 k( 258) = ( 0.5000000 0.2963235 0.8084786), wk = 0.0031746 k( 259) = ( 0.5000000 0.2963235 0.8084786), wk = 0.0031746 k( 260) = ( 0.5000000 0.2963235 0.7882667), wk = 0.0031746 k( 261) = ( 0.5000000 0.2963235 0.7680547), wk = 0.0031746 k( 262) = ( 0.5000000 0.2963235 0.7478427), wk = 0.0031746 k( 263) = ( 0.5000000 0.2963235 0.7276308), wk = 0.0031746 k( 264) = ( 0.5000000 0.2963235 0.7074188), wk = 0.0031746 k( 265) = ( 0.5000000 0.2963235 0.6872068), wk = 0.0031746 k( 266) = ( 0.5000000 0.2963235 0.6669949), wk = 0.0031746 k( 267) = ( 0.5000000 0.2963235 0.6467829), wk = 0.0031746 k( 268) = ( 0.5000000 0.2963235 0.6265709), wk = 0.0031746 k( 269) = ( 0.5000000 0.2963235 0.6063590), wk = 0.0031746 k( 270) = ( 0.5000000 0.2963235 0.5861470), wk = 0.0031746 k( 271) = ( 0.5000000 0.2963235 0.5659350), wk = 0.0031746 k( 272) = ( 0.5000000 0.2963235 0.5457231), wk = 0.0031746 k( 273) = ( 0.5000000 0.2963235 0.5255111), wk = 0.0031746 k( 274) = ( 0.5000000 0.2963235 0.5052991), wk = 0.0031746 k( 275) = ( 0.5000000 0.2963235 0.4850872), wk = 0.0031746 k( 276) = ( 0.5000000 0.2963235 0.4648752), wk = 0.0031746 k( 277) = ( 0.5000000 0.2963235 0.4446632), wk = 0.0031746 k( 278) = ( 0.5000000 0.2963235 0.4244513), wk = 0.0031746 k( 279) = ( 0.5000000 0.2963235 0.4042393), wk = 0.0031746 k( 280) = ( 0.5000000 0.2963235 0.3840273), wk = 0.0031746 k( 281) = ( 0.5000000 0.2963235 0.3638154), wk = 0.0031746 k( 282) = ( 0.5000000 0.2963235 0.3436034), wk = 0.0031746 k( 283) = ( 0.5000000 0.2963235 0.3233915), wk = 0.0031746 k( 284) = ( 0.5000000 0.2963235 0.3031795), wk = 0.0031746 k( 285) = ( 0.5000000 0.2963235 0.2829675), wk = 0.0031746 k( 286) = ( 0.5000000 0.2963235 0.2627556), wk = 0.0031746 k( 287) = ( 0.5000000 0.2963235 0.2425436), wk = 0.0031746 k( 288) = ( 0.5000000 0.2963235 0.2223316), wk = 0.0031746 k( 289) = ( 0.5000000 0.2963235 0.2021197), wk = 0.0031746 k( 290) = ( 0.5000000 0.2963235 0.1819077), wk = 0.0031746 k( 291) = ( 0.5000000 0.2963235 0.1616957), wk = 0.0031746 k( 292) = ( 0.5000000 0.2963235 0.1414838), wk = 0.0031746 k( 293) = ( 0.5000000 0.2963235 0.1212718), wk = 0.0031746 k( 294) = ( 0.5000000 0.2963235 0.1010598), wk = 0.0031746 k( 295) = ( 0.5000000 0.2963235 0.0808479), wk = 0.0031746 k( 296) = ( 0.5000000 0.2963235 0.0606359), wk = 0.0031746 k( 297) = ( 0.5000000 0.2963235 0.0404239), wk = 0.0031746 k( 298) = ( 0.5000000 0.2963235 0.0202120), wk = 0.0031746 k( 299) = ( 0.5000000 0.2963235 0.0000000), wk = 0.0031746 k( 300) = ( 0.0000000 0.0000000 0.9807055), wk = 0.0031746 k( 301) = ( 0.0166667 0.0098775 0.9807055), wk = 0.0031746 k( 302) = ( 0.0333333 0.0197549 0.9807055), wk = 0.0031746 k( 303) = ( 0.0500000 0.0296324 0.9807055), wk = 0.0031746 k( 304) = ( 0.0666667 0.0395098 0.9807055), wk = 0.0031746 k( 305) = ( 0.0833333 0.0493873 0.9807055), wk = 0.0031746 k( 306) = ( 0.1000000 0.0592647 0.9807055), wk = 0.0031746 k( 307) = ( 0.1166667 0.0691422 0.9807055), wk = 0.0031746 k( 308) = ( 0.1333333 0.0790196 0.9807055), wk = 0.0031746 k( 309) = ( 0.1500000 0.0888971 0.9807055), wk = 0.0031746 k( 310) = ( 0.1666667 0.0987745 0.9807055), wk = 0.0031746 k( 311) = ( 0.1833333 0.1086520 0.9807055), wk = 0.0031746 k( 312) = ( 0.2000000 0.1185294 0.9807055), wk = 0.0031746 k( 313) = ( 0.2166667 0.1284069 0.9807055), wk = 0.0031746 k( 314) = ( 0.2333333 0.1382843 0.9807055), wk = 0.0031746 k( 315) = ( 0.2500000 0.1481618 0.9807055), wk = 0.0031746 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 2) = ( 0.0000000 0.0000000 0.0104167), wk = 0.0031746 k( 3) = ( 0.0000000 0.0000000 0.0208333), wk = 0.0031746 k( 4) = ( 0.0000000 0.0000000 0.0312500), wk = 0.0031746 k( 5) = ( 0.0000000 0.0000000 0.0416667), wk = 0.0031746 k( 6) = ( 0.0000000 0.0000000 0.0520833), wk = 0.0031746 k( 7) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0031746 k( 8) = ( 0.0000000 0.0000000 0.0729167), wk = 0.0031746 k( 9) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0031746 k( 10) = ( 0.0000000 0.0000000 0.0937500), wk = 0.0031746 k( 11) = ( 0.0000000 0.0000000 0.1041667), wk = 0.0031746 k( 12) = ( 0.0000000 0.0000000 0.1145833), wk = 0.0031746 k( 13) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0031746 k( 14) = ( 0.0000000 0.0000000 0.1354167), wk = 0.0031746 k( 15) = ( 0.0000000 0.0000000 0.1458333), wk = 0.0031746 k( 16) = ( 0.0000000 0.0000000 0.1562500), wk = 0.0031746 k( 17) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0031746 k( 18) = ( 0.0000000 0.0000000 0.1770833), wk = 0.0031746 k( 19) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0031746 k( 20) = ( 0.0000000 0.0000000 0.1979167), wk = 0.0031746 k( 21) = ( 0.0000000 0.0000000 0.2083333), wk = 0.0031746 k( 22) = ( 0.0000000 0.0000000 0.2187500), wk = 0.0031746 k( 23) = ( 0.0000000 0.0000000 0.2291667), wk = 0.0031746 k( 24) = ( 0.0000000 0.0000000 0.2395833), wk = 0.0031746 k( 25) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0031746 k( 26) = ( 0.0000000 0.0000000 0.2604167), wk = 0.0031746 k( 27) = ( 0.0000000 0.0000000 0.2708333), wk = 0.0031746 k( 28) = ( 0.0000000 0.0000000 0.2812500), wk = 0.0031746 k( 29) = ( 0.0000000 0.0000000 0.2916667), wk = 0.0031746 k( 30) = ( 0.0000000 0.0000000 0.3020833), wk = 0.0031746 k( 31) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0031746 k( 32) = ( 0.0000000 0.0000000 0.3229167), wk = 0.0031746 k( 33) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0031746 k( 34) = ( 0.0000000 0.0000000 0.3437500), wk = 0.0031746 k( 35) = ( 0.0000000 0.0000000 0.3541667), wk = 0.0031746 k( 36) = ( 0.0000000 0.0000000 0.3645833), wk = 0.0031746 k( 37) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0031746 k( 38) = ( 0.0000000 0.0000000 0.3854167), wk = 0.0031746 k( 39) = ( 0.0000000 0.0000000 0.3958333), wk = 0.0031746 k( 40) = ( 0.0000000 0.0000000 0.4062500), wk = 0.0031746 k( 41) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0031746 k( 42) = ( 0.0000000 0.0000000 0.4270833), wk = 0.0031746 k( 43) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0031746 k( 44) = ( 0.0000000 0.0000000 0.4479167), wk = 0.0031746 k( 45) = ( 0.0000000 0.0000000 0.4583333), wk = 0.0031746 k( 46) = ( 0.0000000 0.0000000 0.4687500), wk = 0.0031746 k( 47) = ( 0.0000000 0.0000000 0.4791667), wk = 0.0031746 k( 48) = ( 0.0000000 0.0000000 0.4895833), wk = 0.0031746 k( 49) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031746 k( 50) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031746 k( 51) = ( -0.0097564 0.0097564 0.5000000), wk = 0.0031746 k( 52) = ( -0.0195128 0.0195128 0.5000000), wk = 0.0031746 k( 53) = ( -0.0292692 0.0292692 0.5000000), wk = 0.0031746 k( 54) = ( -0.0390256 0.0390256 0.5000000), wk = 0.0031746 k( 55) = ( -0.0487820 0.0487820 0.5000000), wk = 0.0031746 k( 56) = ( -0.0585384 0.0585384 0.5000000), wk = 0.0031746 k( 57) = ( -0.0682948 0.0682948 0.5000000), wk = 0.0031746 k( 58) = ( -0.0780512 0.0780512 0.5000000), wk = 0.0031746 k( 59) = ( -0.0878076 0.0878076 0.5000000), wk = 0.0031746 k( 60) = ( -0.0878076 0.0878076 0.5000000), wk = 0.0031746 k( 61) = ( -0.0951682 0.0951682 0.4926394), wk = 0.0031746 k( 62) = ( -0.1025288 0.1025288 0.4852788), wk = 0.0031746 k( 63) = ( -0.1098894 0.1098894 0.4779183), wk = 0.0031746 k( 64) = ( -0.1172499 0.1172499 0.4705577), wk = 0.0031746 k( 65) = ( -0.1246105 0.1246105 0.4631971), wk = 0.0031746 k( 66) = ( -0.1319711 0.1319711 0.4558365), wk = 0.0031746 k( 67) = ( -0.1393317 0.1393317 0.4484760), wk = 0.0031746 k( 68) = ( -0.1466923 0.1466923 0.4411154), wk = 0.0031746 k( 69) = ( -0.1540528 0.1540528 0.4337548), wk = 0.0031746 k( 70) = ( -0.1614134 0.1614134 0.4263942), wk = 0.0031746 k( 71) = ( -0.1687740 0.1687740 0.4190336), wk = 0.0031746 k( 72) = ( -0.1761346 0.1761346 0.4116731), wk = 0.0031746 k( 73) = ( -0.1834951 0.1834951 0.4043125), wk = 0.0031746 k( 74) = ( -0.1908557 0.1908557 0.3969519), wk = 0.0031746 k( 75) = ( -0.1982163 0.1982163 0.3895913), wk = 0.0031746 k( 76) = ( -0.2055769 0.2055769 0.3822307), wk = 0.0031746 k( 77) = ( -0.2129375 0.2129375 0.3748702), wk = 0.0031746 k( 78) = ( -0.2202980 0.2202980 0.3675096), wk = 0.0031746 k( 79) = ( -0.2276586 0.2276586 0.3601490), wk = 0.0031746 k( 80) = ( -0.2350192 0.2350192 0.3527884), wk = 0.0031746 k( 81) = ( -0.2423798 0.2423798 0.3454279), wk = 0.0031746 k( 82) = ( -0.2497403 0.2497403 0.3380673), wk = 0.0031746 k( 83) = ( -0.2571009 0.2571009 0.3307067), wk = 0.0031746 k( 84) = ( -0.2644615 0.2644615 0.3233461), wk = 0.0031746 k( 85) = ( -0.2718221 0.2718221 0.3159856), wk = 0.0031746 k( 86) = ( -0.2791827 0.2791827 0.3086250), wk = 0.0031746 k( 87) = ( -0.2865432 0.2865432 0.3012644), wk = 0.0031746 k( 88) = ( -0.2939038 0.2939038 0.2939038), wk = 0.0031746 k( 89) = ( -0.2939038 0.2939038 0.2939038), wk = 0.0031746 k( 90) = ( -0.2865562 0.2865562 0.2865562), wk = 0.0031746 k( 91) = ( -0.2792086 0.2792086 0.2792086), wk = 0.0031746 k( 92) = ( -0.2718610 0.2718610 0.2718610), wk = 0.0031746 k( 93) = ( -0.2645134 0.2645134 0.2645134), wk = 0.0031746 k( 94) = ( -0.2571658 0.2571658 0.2571658), wk = 0.0031746 k( 95) = ( -0.2498182 0.2498182 0.2498182), wk = 0.0031746 k( 96) = ( -0.2424707 0.2424706 0.2424706), wk = 0.0031746 k( 97) = ( -0.2351231 0.2351230 0.2351230), wk = 0.0031746 k( 98) = ( -0.2277755 0.2277755 0.2277755), wk = 0.0031746 k( 99) = ( -0.2204279 0.2204279 0.2204279), wk = 0.0031746 k( 100) = ( -0.2130803 0.2130803 0.2130803), wk = 0.0031746 k( 101) = ( -0.2057327 0.2057327 0.2057327), wk = 0.0031746 k( 102) = ( -0.1983851 0.1983851 0.1983851), wk = 0.0031746 k( 103) = ( -0.1910375 0.1910375 0.1910375), wk = 0.0031746 k( 104) = ( -0.1836899 0.1836899 0.1836899), wk = 0.0031746 k( 105) = ( -0.1763423 0.1763423 0.1763423), wk = 0.0031746 k( 106) = ( -0.1689947 0.1689947 0.1689947), wk = 0.0031746 k( 107) = ( -0.1616471 0.1616471 0.1616471), wk = 0.0031746 k( 108) = ( -0.1542995 0.1542995 0.1542995), wk = 0.0031746 k( 109) = ( -0.1469519 0.1469519 0.1469519), wk = 0.0031746 k( 110) = ( -0.1396043 0.1396043 0.1396043), wk = 0.0031746 k( 111) = ( -0.1322567 0.1322567 0.1322567), wk = 0.0031746 k( 112) = ( -0.1249091 0.1249091 0.1249091), wk = 0.0031746 k( 113) = ( -0.1175615 0.1175615 0.1175615), wk = 0.0031746 k( 114) = ( -0.1102139 0.1102139 0.1102139), wk = 0.0031746 k( 115) = ( -0.1028663 0.1028663 0.1028663), wk = 0.0031746 k( 116) = ( -0.0955187 0.0955187 0.0955187), wk = 0.0031746 k( 117) = ( -0.0881711 0.0881711 0.0881711), wk = 0.0031746 k( 118) = ( -0.0808235 0.0808235 0.0808235), wk = 0.0031746 k( 119) = ( -0.0734759 0.0734759 0.0734759), wk = 0.0031746 k( 120) = ( -0.0661284 0.0661284 0.0661284), wk = 0.0031746 k( 121) = ( -0.0587808 0.0587808 0.0587808), wk = 0.0031746 k( 122) = ( -0.0514332 0.0514332 0.0514332), wk = 0.0031746 k( 123) = ( -0.0440856 0.0440856 0.0440856), wk = 0.0031746 k( 124) = ( -0.0367380 0.0367380 0.0367380), wk = 0.0031746 k( 125) = ( -0.0293904 0.0293904 0.0293904), wk = 0.0031746 k( 126) = ( -0.0220428 0.0220428 0.0220428), wk = 0.0031746 k( 127) = ( -0.0146952 0.0146952 0.0146952), wk = 0.0031746 k( 128) = ( -0.0073476 0.0073476 0.0073476), wk = 0.0031746 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 131) = ( 0.0172414 0.0172414 -0.0172414), wk = 0.0031746 k( 132) = ( 0.0344828 0.0344828 -0.0344828), wk = 0.0031746 k( 133) = ( 0.0517241 0.0517241 -0.0517241), wk = 0.0031746 k( 134) = ( 0.0689655 0.0689655 -0.0689655), wk = 0.0031746 k( 135) = ( 0.0862069 0.0862069 -0.0862069), wk = 0.0031746 k( 136) = ( 0.1034483 0.1034483 -0.1034483), wk = 0.0031746 k( 137) = ( 0.1206897 0.1206897 -0.1206897), wk = 0.0031746 k( 138) = ( 0.1379310 0.1379310 -0.1379310), wk = 0.0031746 k( 139) = ( 0.1551724 0.1551724 -0.1551724), wk = 0.0031746 k( 140) = ( 0.1724138 0.1724138 -0.1724138), wk = 0.0031746 k( 141) = ( 0.1896552 0.1896552 -0.1896552), wk = 0.0031746 k( 142) = ( 0.2068966 0.2068965 -0.2068965), wk = 0.0031746 k( 143) = ( 0.2241379 0.2241379 -0.2241379), wk = 0.0031746 k( 144) = ( 0.2413793 0.2413793 -0.2413793), wk = 0.0031746 k( 145) = ( 0.2586207 0.2586207 -0.2586207), wk = 0.0031746 k( 146) = ( 0.2758621 0.2758621 -0.2758621), wk = 0.0031746 k( 147) = ( 0.2931034 0.2931034 -0.2931034), wk = 0.0031746 k( 148) = ( 0.3103448 0.3103448 -0.3103448), wk = 0.0031746 k( 149) = ( 0.3275862 0.3275862 -0.3275862), wk = 0.0031746 k( 150) = ( 0.3448276 0.3448276 -0.3448276), wk = 0.0031746 k( 151) = ( 0.3620690 0.3620690 -0.3620690), wk = 0.0031746 k( 152) = ( 0.3793103 0.3793103 -0.3793103), wk = 0.0031746 k( 153) = ( 0.3965517 0.3965517 -0.3965517), wk = 0.0031746 k( 154) = ( 0.4137931 0.4137931 -0.4137931), wk = 0.0031746 k( 155) = ( 0.4310345 0.4310345 -0.4310345), wk = 0.0031746 k( 156) = ( 0.4482759 0.4482759 -0.4482759), wk = 0.0031746 k( 157) = ( 0.4655172 0.4655172 -0.4655172), wk = 0.0031746 k( 158) = ( 0.4827586 0.4827586 -0.4827586), wk = 0.0031746 k( 159) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0031746 k( 160) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0031746 k( 161) = ( 0.4926394 0.5073606 -0.4926394), wk = 0.0031746 k( 162) = ( 0.4852788 0.5147212 -0.4852788), wk = 0.0031746 k( 163) = ( 0.4779183 0.5220817 -0.4779183), wk = 0.0031746 k( 164) = ( 0.4705577 0.5294423 -0.4705577), wk = 0.0031746 k( 165) = ( 0.4631971 0.5368029 -0.4631971), wk = 0.0031746 k( 166) = ( 0.4558365 0.5441635 -0.4558365), wk = 0.0031746 k( 167) = ( 0.4484760 0.5515240 -0.4484760), wk = 0.0031746 k( 168) = ( 0.4411154 0.5588846 -0.4411154), wk = 0.0031746 k( 169) = ( 0.4337548 0.5662452 -0.4337548), wk = 0.0031746 k( 170) = ( 0.4263942 0.5736058 -0.4263942), wk = 0.0031746 k( 171) = ( 0.4190336 0.5809664 -0.4190336), wk = 0.0031746 k( 172) = ( 0.4116731 0.5883269 -0.4116731), wk = 0.0031746 k( 173) = ( 0.4043125 0.5956875 -0.4043125), wk = 0.0031746 k( 174) = ( 0.3969519 0.6030481 -0.3969519), wk = 0.0031746 k( 175) = ( 0.3895913 0.6104087 -0.3895913), wk = 0.0031746 k( 176) = ( 0.3822308 0.6177693 -0.3822307), wk = 0.0031746 k( 177) = ( 0.3748702 0.6251298 -0.3748702), wk = 0.0031746 k( 178) = ( 0.3675096 0.6324904 -0.3675096), wk = 0.0031746 k( 179) = ( 0.3601490 0.6398510 -0.3601490), wk = 0.0031746 k( 180) = ( 0.3527884 0.6472116 -0.3527884), wk = 0.0031746 k( 181) = ( 0.3454279 0.6545721 -0.3454279), wk = 0.0031746 k( 182) = ( 0.3380673 0.6619327 -0.3380673), wk = 0.0031746 k( 183) = ( 0.3307067 0.6692933 -0.3307067), wk = 0.0031746 k( 184) = ( 0.3233461 0.6766539 -0.3233461), wk = 0.0031746 k( 185) = ( 0.3159856 0.6840145 -0.3159855), wk = 0.0031746 k( 186) = ( 0.3086250 0.6913750 -0.3086250), wk = 0.0031746 k( 187) = ( 0.3012644 0.6987356 -0.3012644), wk = 0.0031746 k( 188) = ( 0.2939038 0.7060962 -0.2939038), wk = 0.0031746 k( 189) = ( 0.2939038 0.7060962 -0.2939038), wk = 0.0031746 k( 190) = ( 0.2755348 0.6932152 -0.2755348), wk = 0.0031746 k( 191) = ( 0.2571658 0.6803342 -0.2571658), wk = 0.0031746 k( 192) = ( 0.2387969 0.6674531 -0.2387968), wk = 0.0031746 k( 193) = ( 0.2204279 0.6545721 -0.2204279), wk = 0.0031746 k( 194) = ( 0.2020589 0.6416911 -0.2020589), wk = 0.0031746 k( 195) = ( 0.1836899 0.6288101 -0.1836899), wk = 0.0031746 k( 196) = ( 0.1653209 0.6159291 -0.1653209), wk = 0.0031746 k( 197) = ( 0.1469519 0.6030481 -0.1469519), wk = 0.0031746 k( 198) = ( 0.1285829 0.5901671 -0.1285829), wk = 0.0031746 k( 199) = ( 0.1102139 0.5772861 -0.1102139), wk = 0.0031746 k( 200) = ( 0.0918449 0.5644051 -0.0918449), wk = 0.0031746 k( 201) = ( 0.0734759 0.5515240 -0.0734759), wk = 0.0031746 k( 202) = ( 0.0551070 0.5386430 -0.0551070), wk = 0.0031746 k( 203) = ( 0.0367380 0.5257620 -0.0367380), wk = 0.0031746 k( 204) = ( 0.0183690 0.5128810 -0.0183690), wk = 0.0031746 k( 205) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031746 k( 206) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031746 k( 207) = ( 0.0073529 0.4926471 0.0073529), wk = 0.0031746 k( 208) = ( 0.0147059 0.4852941 0.0147059), wk = 0.0031746 k( 209) = ( 0.0220588 0.4779412 0.0220588), wk = 0.0031746 k( 210) = ( 0.0294118 0.4705882 0.0294118), wk = 0.0031746 k( 211) = ( 0.0367647 0.4632353 0.0367647), wk = 0.0031746 k( 212) = ( 0.0441177 0.4558823 0.0441177), wk = 0.0031746 k( 213) = ( 0.0514706 0.4485294 0.0514706), wk = 0.0031746 k( 214) = ( 0.0588235 0.4411765 0.0588235), wk = 0.0031746 k( 215) = ( 0.0661765 0.4338235 0.0661765), wk = 0.0031746 k( 216) = ( 0.0735294 0.4264706 0.0735294), wk = 0.0031746 k( 217) = ( 0.0808824 0.4191176 0.0808823), wk = 0.0031746 k( 218) = ( 0.0882353 0.4117647 0.0882353), wk = 0.0031746 k( 219) = ( 0.0955882 0.4044118 0.0955882), wk = 0.0031746 k( 220) = ( 0.1029412 0.3970588 0.1029412), wk = 0.0031746 k( 221) = ( 0.1102941 0.3897059 0.1102941), wk = 0.0031746 k( 222) = ( 0.1176471 0.3823529 0.1176471), wk = 0.0031746 k( 223) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0031746 k( 224) = ( 0.1323529 0.3676471 0.1323529), wk = 0.0031746 k( 225) = ( 0.1397059 0.3602941 0.1397059), wk = 0.0031746 k( 226) = ( 0.1470588 0.3529412 0.1470588), wk = 0.0031746 k( 227) = ( 0.1544118 0.3455882 0.1544118), wk = 0.0031746 k( 228) = ( 0.1617647 0.3382353 0.1617647), wk = 0.0031746 k( 229) = ( 0.1691177 0.3308823 0.1691176), wk = 0.0031746 k( 230) = ( 0.1764706 0.3235294 0.1764706), wk = 0.0031746 k( 231) = ( 0.1838235 0.3161765 0.1838235), wk = 0.0031746 k( 232) = ( 0.1911765 0.3088235 0.1911765), wk = 0.0031746 k( 233) = ( 0.1985294 0.3014706 0.1985294), wk = 0.0031746 k( 234) = ( 0.2058823 0.2941177 0.2058823), wk = 0.0031746 k( 235) = ( 0.2132353 0.2867647 0.2132353), wk = 0.0031746 k( 236) = ( 0.2205882 0.2794118 0.2205882), wk = 0.0031746 k( 237) = ( 0.2279412 0.2720588 0.2279412), wk = 0.0031746 k( 238) = ( 0.2352941 0.2647059 0.2352941), wk = 0.0031746 k( 239) = ( 0.2426471 0.2573529 0.2426471), wk = 0.0031746 k( 240) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031746 k( 241) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031746 k( 242) = ( 0.2647059 0.2647059 0.2301290), wk = 0.0031746 k( 243) = ( 0.2794118 0.2794118 0.2102579), wk = 0.0031746 k( 244) = ( 0.2941177 0.2941177 0.1903869), wk = 0.0031746 k( 245) = ( 0.3088235 0.3088235 0.1705158), wk = 0.0031746 k( 246) = ( 0.3235294 0.3235294 0.1506448), wk = 0.0031746 k( 247) = ( 0.3382353 0.3382353 0.1307738), wk = 0.0031746 k( 248) = ( 0.3529412 0.3529412 0.1109027), wk = 0.0031746 k( 249) = ( 0.3676471 0.3676471 0.0910317), wk = 0.0031746 k( 250) = ( 0.3823529 0.3823529 0.0711607), wk = 0.0031746 k( 251) = ( 0.3970588 0.3970588 0.0512896), wk = 0.0031746 k( 252) = ( 0.4117647 0.4117647 0.0314186), wk = 0.0031746 k( 253) = ( 0.4264706 0.4264706 0.0115475), wk = 0.0031746 k( 254) = ( 0.4411765 0.4411765 -0.0083235), wk = 0.0031746 k( 255) = ( 0.4558823 0.4558823 -0.0281945), wk = 0.0031746 k( 256) = ( 0.4705882 0.4705882 -0.0480656), wk = 0.0031746 k( 257) = ( 0.4852941 0.4852941 -0.0679366), wk = 0.0031746 k( 258) = ( 0.5000000 0.5000000 -0.0878076), wk = 0.0031746 k( 259) = ( 0.5000000 0.5000000 -0.0878076), wk = 0.0031746 k( 260) = ( 0.5000000 0.5000000 -0.0981124), wk = 0.0031746 k( 261) = ( 0.5000000 0.5000000 -0.1084172), wk = 0.0031746 k( 262) = ( 0.5000000 0.5000000 -0.1187221), wk = 0.0031746 k( 263) = ( 0.5000000 0.5000000 -0.1290269), wk = 0.0031746 k( 264) = ( 0.5000000 0.5000000 -0.1393317), wk = 0.0031746 k( 265) = ( 0.5000000 0.5000000 -0.1496365), wk = 0.0031746 k( 266) = ( 0.5000000 0.5000000 -0.1599413), wk = 0.0031746 k( 267) = ( 0.5000000 0.5000000 -0.1702461), wk = 0.0031746 k( 268) = ( 0.5000000 0.5000000 -0.1805509), wk = 0.0031746 k( 269) = ( 0.5000000 0.5000000 -0.1908557), wk = 0.0031746 k( 270) = ( 0.5000000 0.5000000 -0.2011605), wk = 0.0031746 k( 271) = ( 0.5000000 0.5000000 -0.2114653), wk = 0.0031746 k( 272) = ( 0.5000000 0.5000000 -0.2217701), wk = 0.0031746 k( 273) = ( 0.5000000 0.5000000 -0.2320750), wk = 0.0031746 k( 274) = ( 0.5000000 0.5000000 -0.2423798), wk = 0.0031746 k( 275) = ( 0.5000000 0.5000000 -0.2526846), wk = 0.0031746 k( 276) = ( 0.5000000 0.5000000 -0.2629894), wk = 0.0031746 k( 277) = ( 0.5000000 0.5000000 -0.2732942), wk = 0.0031746 k( 278) = ( 0.5000000 0.5000000 -0.2835990), wk = 0.0031746 k( 279) = ( 0.5000000 0.5000000 -0.2939038), wk = 0.0031746 k( 280) = ( 0.5000000 0.5000000 -0.3042086), wk = 0.0031746 k( 281) = ( 0.5000000 0.5000000 -0.3145134), wk = 0.0031746 k( 282) = ( 0.5000000 0.5000000 -0.3248182), wk = 0.0031746 k( 283) = ( 0.5000000 0.5000000 -0.3351230), wk = 0.0031746 k( 284) = ( 0.5000000 0.5000000 -0.3454279), wk = 0.0031746 k( 285) = ( 0.5000000 0.5000000 -0.3557327), wk = 0.0031746 k( 286) = ( 0.5000000 0.5000000 -0.3660375), wk = 0.0031746 k( 287) = ( 0.5000000 0.5000000 -0.3763423), wk = 0.0031746 k( 288) = ( 0.5000000 0.5000000 -0.3866471), wk = 0.0031746 k( 289) = ( 0.5000000 0.5000000 -0.3969519), wk = 0.0031746 k( 290) = ( 0.5000000 0.5000000 -0.4072567), wk = 0.0031746 k( 291) = ( 0.5000000 0.5000000 -0.4175615), wk = 0.0031746 k( 292) = ( 0.5000000 0.5000000 -0.4278663), wk = 0.0031746 k( 293) = ( 0.5000000 0.5000000 -0.4381711), wk = 0.0031746 k( 294) = ( 0.5000000 0.5000000 -0.4484759), wk = 0.0031746 k( 295) = ( 0.5000000 0.5000000 -0.4587808), wk = 0.0031746 k( 296) = ( 0.5000000 0.5000000 -0.4690856), wk = 0.0031746 k( 297) = ( 0.5000000 0.5000000 -0.4793904), wk = 0.0031746 k( 298) = ( 0.5000000 0.5000000 -0.4896952), wk = 0.0031746 k( 299) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0031746 k( 300) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031746 k( 301) = ( 0.0166667 0.0166667 0.4833333), wk = 0.0031746 k( 302) = ( 0.0333333 0.0333333 0.4666667), wk = 0.0031746 k( 303) = ( 0.0500000 0.0500000 0.4500000), wk = 0.0031746 k( 304) = ( 0.0666667 0.0666667 0.4333333), wk = 0.0031746 k( 305) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0031746 k( 306) = ( 0.1000000 0.1000000 0.4000000), wk = 0.0031746 k( 307) = ( 0.1166667 0.1166667 0.3833333), wk = 0.0031746 k( 308) = ( 0.1333333 0.1333333 0.3666667), wk = 0.0031746 k( 309) = ( 0.1500000 0.1500000 0.3500000), wk = 0.0031746 k( 310) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0031746 k( 311) = ( 0.1833333 0.1833333 0.3166667), wk = 0.0031746 k( 312) = ( 0.2000000 0.2000000 0.3000000), wk = 0.0031746 k( 313) = ( 0.2166667 0.2166667 0.2833333), wk = 0.0031746 k( 314) = ( 0.2333333 0.2333333 0.2666667), wk = 0.0031746 k( 315) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031746 Dense grid: 116845 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 38979 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 286, 46) NL pseudopotentials 0.21 Mb ( 143, 96) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.02 Mb ( 3247) G-vector shells 0.01 Mb ( 1454) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.80 Mb ( 286, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.13 Mb ( 96, 2, 46) The potential is recalculated from file : ./HgBr.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.4 secs Computing kpt #: 2 total cpu time spent up to now is 4.2 secs Computing kpt #: 3 total cpu time spent up to now is 4.9 secs Computing kpt #: 4 total cpu time spent up to now is 5.8 secs Computing kpt #: 5 total cpu time spent up to now is 7.1 secs Computing kpt #: 6 total cpu time spent up to now is 8.2 secs Computing kpt #: 7 total cpu time spent up to now is 9.1 secs Computing kpt #: 8 total cpu time spent up to now is 10.0 secs Computing kpt #: 9 total cpu time spent up to now is 11.0 secs Computing kpt #: 10 total cpu time spent up to now is 11.9 secs Computing kpt #: 11 total cpu time spent up to now is 12.8 secs Computing kpt #: 12 total cpu time spent up to now is 13.7 secs Computing kpt #: 13 total cpu time spent up to now is 14.6 secs Computing kpt #: 14 total cpu time spent up to now is 15.5 secs Computing kpt #: 15 total cpu time spent up to now is 16.4 secs Computing kpt #: 16 total cpu time spent up to now is 17.1 secs Computing kpt #: 17 total cpu time spent up to now is 17.9 secs Computing kpt #: 18 total cpu time spent up to now is 18.7 secs Computing kpt #: 19 total cpu time spent up to now is 19.4 secs Computing kpt #: 20 total cpu time spent up to now is 20.1 secs Computing kpt #: 21 total cpu time spent up to now is 20.9 secs Computing kpt #: 22 total cpu time spent up to now is 21.7 secs Computing kpt #: 23 total cpu time spent up to now is 22.5 secs Computing kpt #: 24 total cpu time spent up to now is 23.3 secs Computing kpt #: 25 total cpu time spent up to now is 24.1 secs Computing kpt #: 26 total cpu time spent up to now is 24.8 secs Computing kpt #: 27 total cpu time spent up to now is 25.5 secs Computing kpt #: 28 total cpu time spent up to now is 26.3 secs Computing kpt #: 29 total cpu time spent up to now is 27.0 secs Computing kpt #: 30 total cpu time spent up to now is 27.7 secs Computing kpt #: 31 total cpu time spent up to now is 28.4 secs Computing kpt #: 32 total cpu time spent up to now is 29.2 secs Computing kpt #: 33 total cpu time spent up to now is 29.9 secs Computing kpt #: 34 total cpu time spent up to now is 30.6 secs Computing kpt #: 35 total cpu time spent up to now is 31.3 secs Computing kpt #: 36 total cpu time spent up to now is 32.1 secs Computing kpt #: 37 total cpu time spent up to now is 32.8 secs Computing kpt #: 38 total cpu time spent up to now is 33.5 secs Computing kpt #: 39 total cpu time spent up to now is 34.3 secs Computing kpt #: 40 total cpu time spent up to now is 35.1 secs Computing kpt #: 41 total cpu time spent up to now is 36.0 secs Computing kpt #: 42 total cpu time spent up to now is 36.8 secs Computing kpt #: 43 total cpu time spent up to now is 37.5 secs Computing kpt #: 44 total cpu time spent up to now is 38.3 secs Computing kpt #: 45 total cpu time spent up to now is 39.2 secs Computing kpt #: 46 total cpu time spent up to now is 39.9 secs Computing kpt #: 47 total cpu time spent up to now is 40.6 secs Computing kpt #: 48 total cpu time spent up to now is 41.3 secs Computing kpt #: 49 total cpu time spent up to now is 42.1 secs Computing kpt #: 50 total cpu time spent up to now is 42.9 secs Computing kpt #: 51 total cpu time spent up to now is 43.8 secs Computing kpt #: 52 total cpu time spent up to now is 44.5 secs Computing kpt #: 53 total cpu time spent up to now is 45.2 secs Computing kpt #: 54 total cpu time spent up to now is 46.0 secs Computing kpt #: 55 total cpu time spent up to now is 46.8 secs Computing kpt #: 56 total cpu time spent up to now is 47.6 secs Computing kpt #: 57 total cpu time spent up to now is 48.4 secs Computing kpt #: 58 total cpu time spent up to now is 49.2 secs Computing kpt #: 59 total cpu time spent up to now is 50.0 secs Computing kpt #: 60 total cpu time spent up to now is 50.9 secs Computing kpt #: 61 total cpu time spent up to now is 51.7 secs Computing kpt #: 62 total cpu time spent up to now is 52.4 secs Computing kpt #: 63 total cpu time spent up to now is 53.2 secs Computing kpt #: 64 total cpu time spent up to now is 54.1 secs Computing kpt #: 65 total cpu time spent up to now is 55.0 secs Computing kpt #: 66 total cpu time spent up to now is 55.8 secs Computing kpt #: 67 total cpu time spent up to now is 56.6 secs Computing kpt #: 68 total cpu time spent up to now is 57.5 secs Computing kpt #: 69 total cpu time spent up to now is 58.3 secs Computing kpt #: 70 total cpu time spent up to now is 59.2 secs Computing kpt #: 71 total cpu time spent up to now is 60.0 secs Computing kpt #: 72 total cpu time spent up to now is 60.8 secs Computing kpt #: 73 total cpu time spent up to now is 61.7 secs Computing kpt #: 74 total cpu time spent up to now is 62.5 secs Computing kpt #: 75 total cpu time spent up to now is 63.2 secs Computing kpt #: 76 total cpu time spent up to now is 64.1 secs Computing kpt #: 77 total cpu time spent up to now is 64.9 secs Computing kpt #: 78 total cpu time spent up to now is 65.7 secs Computing kpt #: 79 total cpu time spent up to now is 66.5 secs Computing kpt #: 80 total cpu time spent up to now is 67.3 secs Computing kpt #: 81 total cpu time spent up to now is 68.0 secs Computing kpt #: 82 total cpu time spent up to now is 68.8 secs Computing kpt #: 83 total cpu time spent up to now is 69.5 secs Computing kpt #: 84 total cpu time spent up to now is 70.2 secs Computing kpt #: 85 total cpu time spent up to now is 70.9 secs Computing kpt #: 86 total cpu time spent up to now is 71.6 secs Computing kpt #: 87 total cpu time spent up to now is 72.4 secs Computing kpt #: 88 total cpu time spent up to now is 73.1 secs Computing kpt #: 89 total cpu time spent up to now is 73.8 secs Computing kpt #: 90 total cpu time spent up to now is 74.5 secs Computing kpt #: 91 total cpu time spent up to now is 75.3 secs Computing kpt #: 92 total cpu time spent up to now is 76.0 secs Computing kpt #: 93 total cpu time spent up to now is 76.7 secs Computing kpt #: 94 total cpu time spent up to now is 77.4 secs Computing kpt #: 95 total cpu time spent up to now is 78.1 secs Computing kpt #: 96 total cpu time spent up to now is 78.8 secs Computing kpt #: 97 total cpu time spent up to now is 79.5 secs Computing kpt #: 98 total cpu time spent up to now is 80.2 secs Computing kpt #: 99 total cpu time spent up to now is 80.9 secs Computing kpt #: 100 total cpu time spent up to now is 81.6 secs Computing kpt #: 101 total cpu time spent up to now is 82.3 secs Computing kpt #: 102 total cpu time spent up to now is 83.0 secs Computing kpt #: 103 total cpu time spent up to now is 83.7 secs Computing kpt #: 104 total cpu time spent up to now is 84.5 secs Computing kpt #: 105 total cpu time spent up to now is 85.2 secs Computing kpt #: 106 total cpu time spent up to now is 85.9 secs Computing kpt #: 107 total cpu time spent up to now is 86.6 secs Computing kpt #: 108 total cpu time spent up to now is 87.4 secs Computing kpt #: 109 total cpu time spent up to now is 88.3 secs Computing kpt #: 110 total cpu time spent up to now is 89.1 secs Computing kpt #: 111 total cpu time spent up to now is 89.9 secs Computing kpt #: 112 total cpu time spent up to now is 90.8 secs Computing kpt #: 113 total cpu time spent up to now is 91.7 secs Computing kpt #: 114 total cpu time spent up to now is 92.6 secs Computing kpt #: 115 total cpu time spent up to now is 93.5 secs Computing kpt #: 116 total cpu time spent up to now is 94.4 secs Computing kpt #: 117 total cpu time spent up to now is 95.3 secs Computing kpt #: 118 total cpu time spent up to now is 96.2 secs Computing kpt #: 119 total cpu time spent up to now is 97.2 secs Computing kpt #: 120 total cpu time spent up to now is 98.1 secs Computing kpt #: 121 total cpu time spent up to now is 99.0 secs Computing kpt #: 122 total cpu time spent up to now is 100.0 secs Computing kpt #: 123 total cpu time spent up to now is 100.9 secs Computing kpt #: 124 total cpu time spent up to now is 101.8 secs Computing kpt #: 125 total cpu time spent up to now is 102.7 secs Computing kpt #: 126 total cpu time spent up to now is 103.5 secs Computing kpt #: 127 total cpu time spent up to now is 104.3 secs Computing kpt #: 128 total cpu time spent up to now is 105.1 secs Computing kpt #: 129 total cpu time spent up to now is 105.8 secs Computing kpt #: 130 total cpu time spent up to now is 106.5 secs Computing kpt #: 131 total cpu time spent up to now is 107.2 secs Computing kpt #: 132 total cpu time spent up to now is 107.9 secs Computing kpt #: 133 total cpu time spent up to now is 109.9 secs Computing kpt #: 134 total cpu time spent up to now is 110.8 secs Computing kpt #: 135 total cpu time spent up to now is 111.6 secs Computing kpt #: 136 total cpu time spent up to now is 112.4 secs Computing kpt #: 137 total cpu time spent up to now is 113.2 secs Computing kpt #: 138 total cpu time spent up to now is 114.0 secs Computing kpt #: 139 total cpu time spent up to now is 114.9 secs Computing kpt #: 140 total cpu time spent up to now is 116.0 secs Computing kpt #: 141 total cpu time spent up to now is 117.1 secs Computing kpt #: 142 total cpu time spent up to now is 118.0 secs Computing kpt #: 143 total cpu time spent up to now is 118.9 secs Computing kpt #: 144 total cpu time spent up to now is 119.9 secs Computing kpt #: 145 total cpu time spent up to now is 120.8 secs Computing kpt #: 146 total cpu time spent up to now is 121.7 secs Computing kpt #: 147 total cpu time spent up to now is 122.6 secs Computing kpt #: 148 total cpu time spent up to now is 123.5 secs Computing kpt #: 149 total cpu time spent up to now is 124.4 secs Computing kpt #: 150 total cpu time spent up to now is 125.3 secs Computing kpt #: 151 total cpu time spent up to now is 126.2 secs Computing kpt #: 152 total cpu time spent up to now is 127.1 secs Computing kpt #: 153 total cpu time spent up to now is 128.0 secs Computing kpt #: 154 total cpu time spent up to now is 128.9 secs Computing kpt #: 155 total cpu time spent up to now is 129.8 secs Computing kpt #: 156 total cpu time spent up to now is 130.7 secs Computing kpt #: 157 total cpu time spent up to now is 131.5 secs Computing kpt #: 158 total cpu time spent up to now is 132.4 secs Computing kpt #: 159 total cpu time spent up to now is 133.3 secs Computing kpt #: 160 total cpu time spent up to now is 134.1 secs Computing kpt #: 161 total cpu time spent up to now is 135.0 secs Computing kpt #: 162 total cpu time spent up to now is 135.8 secs Computing kpt #: 163 total cpu time spent up to now is 136.6 secs Computing kpt #: 164 total cpu time spent up to now is 137.5 secs Computing kpt #: 165 total cpu time spent up to now is 138.4 secs Computing kpt #: 166 total cpu time spent up to now is 139.3 secs Computing kpt #: 167 total cpu time spent up to now is 140.2 secs Computing kpt #: 168 total cpu time spent up to now is 141.1 secs Computing kpt #: 169 total cpu time spent up to now is 142.0 secs Computing kpt #: 170 total cpu time spent up to now is 142.9 secs Computing kpt #: 171 total cpu time spent up to now is 143.8 secs Computing kpt #: 172 total cpu time spent up to now is 144.8 secs Computing kpt #: 173 total cpu time spent up to now is 145.7 secs Computing kpt #: 174 total cpu time spent up to now is 146.6 secs Computing kpt #: 175 total cpu time spent up to now is 147.5 secs Computing kpt #: 176 total cpu time spent up to now is 148.4 secs Computing kpt #: 177 total cpu time spent up to now is 149.3 secs Computing kpt #: 178 total cpu time spent up to now is 150.2 secs Computing kpt #: 179 total cpu time spent up to now is 151.1 secs Computing kpt #: 180 total cpu time spent up to now is 152.0 secs Computing kpt #: 181 total cpu time spent up to now is 152.8 secs Computing kpt #: 182 total cpu time spent up to now is 153.6 secs Computing kpt #: 183 total cpu time spent up to now is 154.5 secs Computing kpt #: 184 total cpu time spent up to now is 155.3 secs Computing kpt #: 185 total cpu time spent up to now is 156.1 secs Computing kpt #: 186 total cpu time spent up to now is 156.9 secs Computing kpt #: 187 total cpu time spent up to now is 157.6 secs Computing kpt #: 188 total cpu time spent up to now is 158.4 secs Computing kpt #: 189 total cpu time spent up to now is 159.1 secs Computing kpt #: 190 total cpu time spent up to now is 159.8 secs Computing kpt #: 191 total cpu time spent up to now is 160.5 secs Computing kpt #: 192 total cpu time spent up to now is 161.3 secs Computing kpt #: 193 total cpu time spent up to now is 162.0 secs Computing kpt #: 194 total cpu time spent up to now is 162.7 secs Computing kpt #: 195 total cpu time spent up to now is 163.4 secs Computing kpt #: 196 total cpu time spent up to now is 164.1 secs Computing kpt #: 197 total cpu time spent up to now is 164.8 secs Computing kpt #: 198 total cpu time spent up to now is 165.6 secs Computing kpt #: 199 total cpu time spent up to now is 166.3 secs Computing kpt #: 200 total cpu time spent up to now is 167.0 secs Computing kpt #: 201 total cpu time spent up to now is 167.7 secs Computing kpt #: 202 total cpu time spent up to now is 168.4 secs Computing kpt #: 203 total cpu time spent up to now is 169.1 secs Computing kpt #: 204 total cpu time spent up to now is 169.9 secs Computing kpt #: 205 total cpu time spent up to now is 170.6 secs Computing kpt #: 206 total cpu time spent up to now is 171.3 secs Computing kpt #: 207 total cpu time spent up to now is 172.0 secs Computing kpt #: 208 total cpu time spent up to now is 172.7 secs Computing kpt #: 209 total cpu time spent up to now is 173.4 secs Computing kpt #: 210 total cpu time spent up to now is 174.2 secs Computing kpt #: 211 total cpu time spent up to now is 174.9 secs Computing kpt #: 212 total cpu time spent up to now is 175.6 secs Computing kpt #: 213 total cpu time spent up to now is 176.3 secs Computing kpt #: 214 total cpu time spent up to now is 177.0 secs Computing kpt #: 215 total cpu time spent up to now is 177.8 secs Computing kpt #: 216 total cpu time spent up to now is 178.6 secs Computing kpt #: 217 total cpu time spent up to now is 179.3 secs Computing kpt #: 218 total cpu time spent up to now is 180.2 secs Computing kpt #: 219 total cpu time spent up to now is 181.0 secs Computing kpt #: 220 total cpu time spent up to now is 181.8 secs Computing kpt #: 221 total cpu time spent up to now is 182.7 secs Computing kpt #: 222 total cpu time spent up to now is 183.5 secs Computing kpt #: 223 total cpu time spent up to now is 184.3 secs Computing kpt #: 224 total cpu time spent up to now is 185.2 secs Computing kpt #: 225 total cpu time spent up to now is 186.1 secs Computing kpt #: 226 total cpu time spent up to now is 186.9 secs Computing kpt #: 227 total cpu time spent up to now is 187.8 secs Computing kpt #: 228 total cpu time spent up to now is 188.6 secs Computing kpt #: 229 total cpu time spent up to now is 189.4 secs Computing kpt #: 230 total cpu time spent up to now is 190.3 secs Computing kpt #: 231 total cpu time spent up to now is 191.1 secs Computing kpt #: 232 total cpu time spent up to now is 191.9 secs Computing kpt #: 233 total cpu time spent up to now is 192.7 secs Computing kpt #: 234 total cpu time spent up to now is 193.6 secs Computing kpt #: 235 total cpu time spent up to now is 194.5 secs Computing kpt #: 236 total cpu time spent up to now is 195.4 secs Computing kpt #: 237 total cpu time spent up to now is 196.2 secs Computing kpt #: 238 total cpu time spent up to now is 197.1 secs Computing kpt #: 239 total cpu time spent up to now is 197.8 secs Computing kpt #: 240 total cpu time spent up to now is 198.7 secs Computing kpt #: 241 total cpu time spent up to now is 199.6 secs Computing kpt #: 242 total cpu time spent up to now is 200.4 secs Computing kpt #: 243 total cpu time spent up to now is 201.3 secs Computing kpt #: 244 total cpu time spent up to now is 202.1 secs Computing kpt #: 245 total cpu time spent up to now is 203.0 secs Computing kpt #: 246 total cpu time spent up to now is 203.8 secs Computing kpt #: 247 total cpu time spent up to now is 204.6 secs Computing kpt #: 248 total cpu time spent up to now is 205.4 secs Computing kpt #: 249 total cpu time spent up to now is 206.3 secs Computing kpt #: 250 total cpu time spent up to now is 207.0 secs Computing kpt #: 251 total cpu time spent up to now is 207.9 secs Computing kpt #: 252 total cpu time spent up to now is 208.7 secs Computing kpt #: 253 total cpu time spent up to now is 209.5 secs Computing kpt #: 254 total cpu time spent up to now is 210.4 secs Computing kpt #: 255 total cpu time spent up to now is 211.2 secs Computing kpt #: 256 total cpu time spent up to now is 212.0 secs Computing kpt #: 257 total cpu time spent up to now is 212.8 secs Computing kpt #: 258 total cpu time spent up to now is 213.7 secs Computing kpt #: 259 total cpu time spent up to now is 214.5 secs Computing kpt #: 260 total cpu time spent up to now is 215.3 secs Computing kpt #: 261 total cpu time spent up to now is 216.2 secs Computing kpt #: 262 total cpu time spent up to now is 217.0 secs Computing kpt #: 263 total cpu time spent up to now is 217.9 secs Computing kpt #: 264 total cpu time spent up to now is 218.7 secs Computing kpt #: 265 total cpu time spent up to now is 219.6 secs Computing kpt #: 266 total cpu time spent up to now is 220.5 secs Computing kpt #: 267 total cpu time spent up to now is 221.3 secs Computing kpt #: 268 total cpu time spent up to now is 222.2 secs Computing kpt #: 269 total cpu time spent up to now is 223.1 secs Computing kpt #: 270 total cpu time spent up to now is 223.9 secs Computing kpt #: 271 total cpu time spent up to now is 224.7 secs Computing kpt #: 272 total cpu time spent up to now is 225.6 secs Computing kpt #: 273 total cpu time spent up to now is 226.4 secs Computing kpt #: 274 total cpu time spent up to now is 227.3 secs Computing kpt #: 275 total cpu time spent up to now is 228.1 secs Computing kpt #: 276 total cpu time spent up to now is 229.0 secs Computing kpt #: 277 total cpu time spent up to now is 229.8 secs Computing kpt #: 278 total cpu time spent up to now is 230.7 secs Computing kpt #: 279 total cpu time spent up to now is 231.5 secs Computing kpt #: 280 total cpu time spent up to now is 232.4 secs Computing kpt #: 281 total cpu time spent up to now is 233.2 secs Computing kpt #: 282 total cpu time spent up to now is 234.1 secs Computing kpt #: 283 total cpu time spent up to now is 235.0 secs Computing kpt #: 284 total cpu time spent up to now is 235.8 secs Computing kpt #: 285 total cpu time spent up to now is 236.7 secs Computing kpt #: 286 total cpu time spent up to now is 237.5 secs Computing kpt #: 287 total cpu time spent up to now is 238.4 secs Computing kpt #: 288 total cpu time spent up to now is 239.2 secs Computing kpt #: 289 total cpu time spent up to now is 240.1 secs Computing kpt #: 290 total cpu time spent up to now is 240.9 secs Computing kpt #: 291 total cpu time spent up to now is 241.8 secs Computing kpt #: 292 total cpu time spent up to now is 242.6 secs Computing kpt #: 293 total cpu time spent up to now is 243.5 secs Computing kpt #: 294 total cpu time spent up to now is 244.3 secs Computing kpt #: 295 total cpu time spent up to now is 245.2 secs Computing kpt #: 296 total cpu time spent up to now is 246.0 secs Computing kpt #: 297 total cpu time spent up to now is 246.9 secs Computing kpt #: 298 total cpu time spent up to now is 247.7 secs Computing kpt #: 299 total cpu time spent up to now is 248.6 secs Computing kpt #: 300 total cpu time spent up to now is 249.4 secs Computing kpt #: 301 total cpu time spent up to now is 250.2 secs Computing kpt #: 302 total cpu time spent up to now is 250.9 secs Computing kpt #: 303 total cpu time spent up to now is 251.6 secs Computing kpt #: 304 total cpu time spent up to now is 252.5 secs Computing kpt #: 305 total cpu time spent up to now is 253.3 secs Computing kpt #: 306 total cpu time spent up to now is 254.1 secs Computing kpt #: 307 total cpu time spent up to now is 255.0 secs Computing kpt #: 308 total cpu time spent up to now is 255.8 secs Computing kpt #: 309 total cpu time spent up to now is 256.7 secs Computing kpt #: 310 total cpu time spent up to now is 257.6 secs Computing kpt #: 311 total cpu time spent up to now is 258.4 secs Computing kpt #: 312 total cpu time spent up to now is 259.3 secs Computing kpt #: 313 total cpu time spent up to now is 260.1 secs Computing kpt #: 314 total cpu time spent up to now is 261.0 secs Computing kpt #: 315 total cpu time spent up to now is 261.9 secs ethr = 2.63E-08, avg # of iterations = 23.8 total cpu time spent up to now is 261.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4851 PWs) bands (ev): -9.4574 -9.4574 -8.8772 -8.8772 -2.5757 -2.5757 -1.8532 -1.8532 -1.6434 -1.6434 -1.5495 -1.5495 -0.4245 -0.4245 -0.1881 -0.1881 0.2130 0.2130 0.3672 0.3672 0.3786 0.3786 0.4322 0.4322 1.6598 1.6598 1.9386 1.9386 2.0033 2.0033 2.8789 2.8789 3.2875 3.2875 3.3271 3.3271 3.6576 3.6576 7.8514 7.8514 10.0216 10.0216 11.0495 11.0495 11.3994 11.3994 k = 0.0000 0.0000 0.0204 ( 4850 PWs) bands (ev): -9.4571 -9.4571 -8.8773 -8.8773 -2.5756 -2.5756 -1.8533 -1.8533 -1.6434 -1.6434 -1.5496 -1.5496 -0.4246 -0.4246 -0.1882 -0.1882 0.2127 0.2127 0.3668 0.3668 0.3786 0.3786 0.4322 0.4322 1.6578 1.6578 1.9366 1.9366 2.0014 2.0014 2.8814 2.8814 3.2885 3.2885 3.3310 3.3310 3.6602 3.6602 7.8520 7.8520 10.0134 10.0134 11.0285 11.0285 11.4175 11.4175 k = 0.0000 0.0000 0.0409 ( 4860 PWs) bands (ev): -9.4563 -9.4563 -8.8776 -8.8776 -2.5755 -2.5755 -1.8537 -1.8537 -1.6437 -1.6437 -1.5497 -1.5497 -0.4249 -0.4249 -0.1885 -0.1885 0.2119 0.2119 0.3657 0.3657 0.3785 0.3785 0.4321 0.4321 1.6515 1.6515 1.9312 1.9312 1.9960 1.9960 2.8887 2.8887 3.2920 3.2920 3.3419 3.3419 3.6682 3.6682 7.8540 7.8540 9.9893 9.9893 10.9759 10.9759 11.4612 11.4612 k = 0.0000 0.0000 0.0613 ( 4852 PWs) bands (ev): -9.4549 -9.4549 -8.8781 -8.8781 -2.5753 -2.5753 -1.8543 -1.8543 -1.6441 -1.6441 -1.5499 -1.5499 -0.4253 -0.4253 -0.1891 -0.1891 0.2106 0.2106 0.3640 0.3640 0.3784 0.3784 0.4320 0.4320 1.6406 1.6406 1.9236 1.9236 1.9872 1.9872 2.8998 2.8998 3.2988 3.2988 3.3578 3.3578 3.6823 3.6823 7.8573 7.8573 9.9501 9.9501 10.9073 10.9073 11.5145 11.5145 k = 0.0000 0.0000 0.0817 ( 4854 PWs) bands (ev): -9.4529 -9.4529 -8.8789 -8.8789 -2.5750 -2.5750 -1.8552 -1.8552 -1.6446 -1.6446 -1.5503 -1.5503 -0.4259 -0.4259 -0.1899 -0.1899 0.2088 0.2088 0.3615 0.3615 0.3782 0.3782 0.4319 0.4319 1.6247 1.6247 1.9152 1.9152 1.9757 1.9757 2.9132 2.9132 3.3098 3.3098 3.3765 3.3765 3.7033 3.7033 7.8619 7.8619 9.8970 9.8970 10.8323 10.8323 11.5670 11.5670 k = 0.0000 0.0000 0.1022 ( 4858 PWs) bands (ev): -9.4503 -9.4503 -8.8798 -8.8798 -2.5746 -2.5746 -1.8563 -1.8563 -1.6453 -1.6453 -1.5507 -1.5507 -0.4266 -0.4266 -0.1909 -0.1909 0.2065 0.2065 0.3583 0.3583 0.3780 0.3780 0.4318 0.4318 1.6038 1.6038 1.9068 1.9068 1.9630 1.9630 2.9273 2.9273 3.3249 3.3249 3.3965 3.3965 3.7320 3.7320 7.8678 7.8678 9.8319 9.8319 10.7553 10.7553 11.6133 11.6133 k = 0.0000 0.0000 0.1226 ( 4858 PWs) bands (ev): -9.4473 -9.4473 -8.8809 -8.8809 -2.5742 -2.5742 -1.8577 -1.8577 -1.6460 -1.6460 -1.5511 -1.5511 -0.4275 -0.4275 -0.1921 -0.1921 0.2036 0.2036 0.3544 0.3544 0.3779 0.3779 0.4319 0.4319 1.5781 1.5781 1.8977 1.8977 1.9512 1.9512 2.9405 2.9405 3.3434 3.3434 3.4174 3.4174 3.7684 3.7684 7.8752 7.8752 9.7568 9.7568 10.6789 10.6789 11.6496 11.6496 k = 0.0000 0.0000 0.1430 ( 4864 PWs) bands (ev): -9.4437 -9.4437 -8.8822 -8.8822 -2.5736 -2.5736 -1.8593 -1.8593 -1.6469 -1.6469 -1.5516 -1.5516 -0.4286 -0.4286 -0.1935 -0.1935 0.2003 0.2003 0.3498 0.3498 0.3778 0.3778 0.4320 0.4320 1.5483 1.5483 1.8860 1.8860 1.9436 1.9436 2.9512 2.9512 3.3631 3.3631 3.4407 3.4407 3.8121 3.8121 7.8839 7.8839 9.6741 9.6741 10.6042 10.6042 11.6741 11.6741 k = 0.0000 0.0000 0.1635 ( 4852 PWs) bands (ev): -9.4396 -9.4396 -8.8837 -8.8837 -2.5730 -2.5730 -1.8612 -1.8612 -1.6478 -1.6478 -1.5522 -1.5522 -0.4297 -0.4297 -0.1951 -0.1951 0.1964 0.1964 0.3446 0.3446 0.3779 0.3779 0.4322 0.4322 1.5155 1.5155 1.8706 1.8706 1.9420 1.9420 2.9589 2.9589 3.3801 3.3801 3.4697 3.4697 3.8616 3.8616 7.8940 7.8940 9.5862 9.5862 10.5319 10.5319 11.6863 11.6863 k = 0.0000 0.0000 0.1839 ( 4864 PWs) bands (ev): -9.4350 -9.4350 -8.8854 -8.8854 -2.5723 -2.5723 -1.8633 -1.8633 -1.6488 -1.6488 -1.5528 -1.5528 -0.4310 -0.4310 -0.1969 -0.1969 0.1922 0.1922 0.3389 0.3389 0.3780 0.3780 0.4326 0.4326 1.4807 1.4807 1.8524 1.8524 1.9459 1.9459 2.9631 2.9631 3.3918 3.3918 3.5065 3.5065 3.9152 3.9152 7.9055 7.9055 9.4954 9.4954 10.4622 10.4622 11.6869 11.6869 k = 0.0000 0.0000 0.2043 ( 4856 PWs) bands (ev): -9.4300 -9.4300 -8.8873 -8.8873 -2.5716 -2.5716 -1.8656 -1.8656 -1.6499 -1.6499 -1.5533 -1.5533 -0.4324 -0.4324 -0.1989 -0.1989 0.1875 0.1875 0.3328 0.3328 0.3784 0.3784 0.4331 0.4331 1.4449 1.4449 1.8330 1.8330 1.9539 1.9539 2.9640 2.9640 3.3983 3.3983 3.5506 3.5506 3.9710 3.9710 7.9184 7.9184 9.4041 9.4041 10.3954 10.3954 11.6772 11.6772 k = 0.0000 0.0000 0.2247 ( 4864 PWs) bands (ev): -9.4245 -9.4245 -8.8894 -8.8894 -2.5708 -2.5708 -1.8682 -1.8682 -1.6509 -1.6509 -1.5539 -1.5539 -0.4339 -0.4339 -0.2010 -0.2010 0.1825 0.1825 0.3262 0.3262 0.3790 0.3790 0.4338 0.4338 1.4089 1.4089 1.8134 1.8134 1.9652 1.9652 2.9617 2.9617 3.4007 3.4007 3.6002 3.6002 4.0271 4.0271 7.9327 7.9327 9.3143 9.3143 10.3315 10.3315 11.6580 11.6580 k = 0.0000 0.0000 0.2452 ( 4868 PWs) bands (ev): -9.4186 -9.4186 -8.8917 -8.8917 -2.5699 -2.5699 -1.8710 -1.8710 -1.6519 -1.6519 -1.5544 -1.5544 -0.4355 -0.4355 -0.2033 -0.2033 0.1772 0.1772 0.3194 0.3194 0.3799 0.3799 0.4346 0.4346 1.3735 1.3735 1.7943 1.7943 1.9789 1.9789 2.9568 2.9568 3.4000 3.4000 3.6533 3.6533 4.0816 4.0816 7.9484 7.9484 9.2282 9.2282 10.2706 10.2706 11.6298 11.6298 k = 0.0000 0.0000 0.2656 ( 4872 PWs) bands (ev): -9.4123 -9.4123 -8.8942 -8.8942 -2.5690 -2.5690 -1.8740 -1.8740 -1.6529 -1.6529 -1.5548 -1.5548 -0.4372 -0.4372 -0.2057 -0.2057 0.1718 0.1718 0.3123 0.3123 0.3810 0.3810 0.4356 0.4356 1.3391 1.3391 1.7762 1.7762 1.9947 1.9947 2.9496 2.9496 3.3970 3.3970 3.7086 3.7086 4.1329 4.1329 7.9654 7.9654 9.1476 9.1476 10.2128 10.2128 11.5925 11.5925 k = 0.0000 0.0000 0.2860 ( 4872 PWs) bands (ev): -9.4057 -9.4057 -8.8969 -8.8969 -2.5681 -2.5681 -1.8771 -1.8771 -1.6538 -1.6538 -1.5551 -1.5551 -0.4388 -0.4388 -0.2082 -0.2082 0.1662 0.1662 0.3052 0.3052 0.3825 0.3825 0.4367 0.4367 1.3062 1.3062 1.7595 1.7595 2.0121 2.0121 2.9403 2.9403 3.3922 3.3922 3.7648 3.7648 4.1794 4.1794 7.9837 7.9837 9.0743 9.0743 10.1581 10.1581 11.5461 11.5461 k = 0.0000 0.0000 0.3065 ( 4868 PWs) bands (ev): -9.3988 -9.3988 -8.8997 -8.8997 -2.5671 -2.5671 -1.8804 -1.8804 -1.6546 -1.6546 -1.5553 -1.5553 -0.4406 -0.4406 -0.2108 -0.2108 0.1607 0.1607 0.2980 0.2980 0.3843 0.3843 0.4379 0.4379 1.2752 1.2752 1.7442 1.7442 2.0309 2.0309 2.9294 2.9294 3.3858 3.3858 3.8208 3.8208 4.2196 4.2196 8.0031 8.0031 9.0099 9.0099 10.1066 10.1066 11.4907 11.4907 k = 0.0000 0.0000 0.3269 ( 4858 PWs) bands (ev): -9.3916 -9.3916 -8.9027 -8.9027 -2.5661 -2.5661 -1.8839 -1.8839 -1.6553 -1.6553 -1.5553 -1.5553 -0.4423 -0.4423 -0.2135 -0.2135 0.1553 0.1553 0.2909 0.2909 0.3865 0.3865 0.4394 0.4394 1.2462 1.2462 1.7306 1.7306 2.0509 2.0509 2.9171 2.9171 3.3782 3.3782 3.8757 3.8757 4.2522 4.2522 8.0234 8.0234 8.9558 8.9558 10.0584 10.0584 11.4269 11.4269 k = 0.0000 0.0000 0.3473 ( 4858 PWs) bands (ev): -9.3841 -9.3841 -8.9058 -8.9058 -2.5650 -2.5650 -1.8875 -1.8875 -1.6559 -1.6559 -1.5551 -1.5551 -0.4441 -0.4441 -0.2163 -0.2163 0.1501 0.1501 0.2838 0.2838 0.3891 0.3891 0.4409 0.4409 1.2194 1.2194 1.7189 1.7189 2.0718 2.0718 2.9035 2.9035 3.3693 3.3693 3.9285 3.9285 4.2760 4.2760 8.0443 8.0443 8.9132 8.9132 10.0135 10.0135 11.3560 11.3560 k = 0.0000 0.0000 0.3678 ( 4850 PWs) bands (ev): -9.3764 -9.3764 -8.9092 -8.9092 -2.5640 -2.5640 -1.8912 -1.8912 -1.6564 -1.6564 -1.5547 -1.5547 -0.4458 -0.4458 -0.2191 -0.2191 0.1454 0.1454 0.2770 0.2770 0.3920 0.3920 0.4426 0.4426 1.1949 1.1949 1.7090 1.7090 2.0934 2.0934 2.8888 2.8888 3.3595 3.3595 3.9786 3.9786 4.2904 4.2904 8.0656 8.0656 8.8829 8.8829 9.9720 9.9720 11.2798 11.2798 k = 0.0000 0.0000 0.3882 ( 4850 PWs) bands (ev): -9.3685 -9.3685 -8.9126 -8.9126 -2.5629 -2.5629 -1.8949 -1.8949 -1.6567 -1.6567 -1.5541 -1.5541 -0.4475 -0.4475 -0.2220 -0.2220 0.1411 0.1411 0.2704 0.2704 0.3954 0.3954 0.4445 0.4445 1.1728 1.1728 1.7012 1.7012 2.1155 2.1155 2.8733 2.8733 3.3487 3.3487 4.0249 4.0249 4.2947 4.2947 8.0867 8.0867 8.8656 8.8656 9.9341 9.9341 11.2008 11.2008 k = 0.0000 0.0000 0.4086 ( 4850 PWs) bands (ev): -9.3605 -9.3605 -8.9162 -8.9162 -2.5619 -2.5619 -1.8988 -1.8988 -1.6569 -1.6569 -1.5532 -1.5532 -0.4492 -0.4492 -0.2248 -0.2248 0.1374 0.1374 0.2641 0.2641 0.3992 0.3992 0.4465 0.4465 1.1530 1.1530 1.6953 1.6953 2.1379 2.1379 2.8571 2.8571 3.3372 3.3372 4.0667 4.0667 4.2889 4.2889 8.1071 8.1071 8.8615 8.8615 9.8999 9.8999 11.1217 11.1217 k = 0.0000 0.0000 0.4291 ( 4854 PWs) bands (ev): -9.3524 -9.3524 -8.9199 -8.9199 -2.5609 -2.5609 -1.9026 -1.9026 -1.6569 -1.6569 -1.5519 -1.5519 -0.4507 -0.4507 -0.2277 -0.2277 0.1343 0.1343 0.2582 0.2582 0.4034 0.4034 0.4487 0.4487 1.1355 1.1355 1.6916 1.6916 2.1604 2.1604 2.8402 2.8402 3.3249 3.3249 4.1028 4.1028 4.2735 4.2735 8.1262 8.1262 8.8704 8.8704 9.8696 9.8696 11.0450 11.0450 k = 0.0000 0.0000 0.4495 ( 4856 PWs) bands (ev): -9.3442 -9.3442 -8.9237 -8.9237 -2.5598 -2.5598 -1.9065 -1.9065 -1.6568 -1.6568 -1.5504 -1.5504 -0.4522 -0.4522 -0.2305 -0.2305 0.1320 0.1320 0.2526 0.2526 0.4080 0.4080 0.4511 0.4511 1.1204 1.1204 1.6900 1.6900 2.1827 2.1827 2.8228 2.8228 3.3119 3.3119 4.1308 4.1308 4.2508 4.2508 8.1432 8.1432 8.8917 8.8917 9.8434 9.8434 10.9733 10.9733 k = 0.0000 0.0000 0.4699 ( 4860 PWs) bands (ev): -9.3360 -9.3360 -8.9276 -8.9276 -2.5588 -2.5588 -1.9103 -1.9103 -1.6565 -1.6565 -1.5485 -1.5485 -0.4535 -0.4535 -0.2332 -0.2332 0.1305 0.1305 0.2475 0.2475 0.4129 0.4129 0.4536 0.4536 1.1076 1.1076 1.6907 1.6907 2.2045 2.2045 2.8051 2.8051 3.2984 3.2984 4.1433 4.1433 4.2281 4.2281 8.1574 8.1574 8.9246 8.9246 9.8217 9.8217 10.9088 10.9088 k = 0.0000 0.0000 0.4904 ( 4858 PWs) bands (ev): -9.3277 -9.3277 -8.9315 -8.9315 -2.5578 -2.5578 -1.9141 -1.9141 -1.6561 -1.6561 -1.5463 -1.5463 -0.4547 -0.4547 -0.2359 -0.2359 0.1298 0.1298 0.2430 0.2430 0.4182 0.4182 0.4563 0.4563 1.0970 1.0970 1.6937 1.6937 2.2258 2.2258 2.7871 2.7871 3.2844 3.2844 4.1256 4.1256 4.2209 4.2209 8.1681 8.1681 8.9675 8.9675 9.8049 9.8049 10.8533 10.8533 k = 0.0000 0.0000 0.5108 ( 4856 PWs) bands (ev): -9.3196 -9.3196 -8.9355 -8.9355 -2.5569 -2.5569 -1.9178 -1.9178 -1.6554 -1.6554 -1.5438 -1.5438 -0.4557 -0.4557 -0.2385 -0.2385 0.1298 0.1298 0.2390 0.2390 0.4237 0.4237 0.4593 0.4593 1.0886 1.0886 1.6990 1.6990 2.2460 2.2460 2.7690 2.7690 3.2700 3.2700 4.0810 4.0810 4.2263 4.2263 8.1747 8.1747 9.0186 9.0186 9.7938 9.7938 10.8083 10.8083 k = 0.0000 0.0000 0.5312 ( 4860 PWs) bands (ev): -9.3115 -9.3115 -8.9396 -8.9396 -2.5560 -2.5560 -1.9215 -1.9215 -1.6547 -1.6547 -1.5409 -1.5409 -0.4566 -0.4566 -0.2410 -0.2410 0.1305 0.1305 0.2356 0.2356 0.4294 0.4294 0.4626 0.4626 1.0823 1.0823 1.7067 1.7067 2.2649 2.2649 2.7507 2.7507 3.2553 3.2553 4.0233 4.0233 4.2318 4.2318 8.1765 8.1765 9.0755 9.0755 9.7893 9.7893 10.7747 10.7747 k = 0.0000 0.0000 0.5516 ( 4856 PWs) bands (ev): -9.3035 -9.3035 -8.9437 -8.9437 -2.5551 -2.5551 -1.9250 -1.9250 -1.6538 -1.6538 -1.5377 -1.5377 -0.4572 -0.4572 -0.2433 -0.2433 0.1319 0.1319 0.2330 0.2330 0.4351 0.4351 0.4661 0.4661 1.0782 1.0782 1.7169 1.7169 2.2822 2.2822 2.7326 2.7326 3.2403 3.2403 3.9580 3.9580 4.2329 4.2329 8.1736 8.1736 9.1354 9.1354 9.7929 9.7929 10.7530 10.7530 k = 0.0000 0.0000 0.5721 ( 4850 PWs) bands (ev): -9.2956 -9.2956 -8.9477 -8.9477 -2.5543 -2.5543 -1.9284 -1.9284 -1.6528 -1.6528 -1.5342 -1.5342 -0.4576 -0.4576 -0.2455 -0.2455 0.1337 0.1337 0.2312 0.2312 0.4409 0.4409 0.4700 0.4700 1.0762 1.0762 1.7295 1.7295 2.2974 2.2974 2.7145 2.7145 3.2251 3.2251 3.8875 3.8875 4.2283 4.2283 8.1657 8.1657 9.1948 9.1948 9.8063 9.8063 10.7427 10.7427 k = 0.0000 0.0000 0.5925 ( 4854 PWs) bands (ev): -9.2880 -9.2880 -8.9518 -8.9518 -2.5535 -2.5535 -1.9316 -1.9316 -1.6516 -1.6516 -1.5305 -1.5305 -0.4579 -0.4579 -0.2475 -0.2475 0.1359 0.1359 0.2304 0.2304 0.4465 0.4465 0.4743 0.4743 1.0764 1.0764 1.7448 1.7448 2.3101 2.3101 2.6967 2.6967 3.2098 3.2098 3.8138 3.8138 4.2177 4.2177 8.1532 8.1532 9.2501 9.2501 9.8316 9.8316 10.7432 10.7432 k = 0.0000 0.0000 0.6129 ( 4854 PWs) bands (ev): -9.2805 -9.2805 -8.9558 -8.9558 -2.5527 -2.5527 -1.9347 -1.9347 -1.6504 -1.6504 -1.5264 -1.5264 -0.4579 -0.4579 -0.2494 -0.2494 0.1382 0.1382 0.2307 0.2307 0.4518 0.4518 0.4791 0.4791 1.0787 1.0787 1.7626 1.7626 2.3196 2.3196 2.6791 2.6791 3.1946 3.1946 3.7384 3.7384 4.2011 4.2011 8.1367 8.1367 9.2982 9.2982 9.8704 9.8704 10.7531 10.7531 k = 0.0000 0.0000 0.6334 ( 4866 PWs) bands (ev): -9.2733 -9.2733 -8.9597 -8.9597 -2.5521 -2.5521 -1.9377 -1.9377 -1.6491 -1.6491 -1.5222 -1.5222 -0.4577 -0.4577 -0.2510 -0.2510 0.1404 0.1404 0.2321 0.2321 0.4568 0.4568 0.4843 0.4843 1.0831 1.0831 1.7830 1.7830 2.3255 2.3255 2.6620 2.6620 3.1794 3.1794 3.6629 3.6629 4.1786 4.1786 8.1166 8.1166 9.3371 9.3371 9.9228 9.9228 10.7707 10.7707 k = 0.0000 0.0000 0.6538 ( 4854 PWs) bands (ev): -9.2663 -9.2663 -8.9636 -8.9636 -2.5514 -2.5514 -1.9404 -1.9404 -1.6477 -1.6477 -1.5178 -1.5178 -0.4573 -0.4573 -0.2524 -0.2524 0.1424 0.1424 0.2348 0.2348 0.4614 0.4614 0.4899 0.4899 1.0899 1.0899 1.8060 1.8060 2.3269 2.3269 2.6453 2.6453 3.1644 3.1644 3.5886 3.5886 4.1505 4.1505 8.0940 8.0940 9.3666 9.3666 9.9873 9.9873 10.7937 10.7937 k = 0.0000 0.0000 0.6742 ( 4858 PWs) bands (ev): -9.2597 -9.2597 -8.9673 -8.9673 -2.5508 -2.5508 -1.9430 -1.9430 -1.6462 -1.6462 -1.5132 -1.5132 -0.4568 -0.4568 -0.2537 -0.2537 0.1441 0.1441 0.2388 0.2388 0.4657 0.4657 0.4958 0.4958 1.0990 1.0990 1.8316 1.8316 2.3232 2.3232 2.6291 2.6291 3.1497 3.1497 3.5170 3.5170 4.1172 4.1172 8.0694 8.0694 9.3882 9.3882 10.0610 10.0610 10.8201 10.8201 k = 0.0000 0.0000 0.6947 ( 4850 PWs) bands (ev): -9.2533 -9.2533 -8.9710 -8.9710 -2.5502 -2.5502 -1.9454 -1.9454 -1.6448 -1.6448 -1.5086 -1.5086 -0.4561 -0.4561 -0.2547 -0.2547 0.1453 0.1453 0.2440 0.2440 0.4697 0.4697 0.5017 0.5017 1.1105 1.1105 1.8595 1.8595 2.3137 2.3137 2.6136 2.6136 3.1353 3.1353 3.4495 3.4495 4.0792 4.0792 8.0438 8.0438 9.4037 9.4037 10.1403 10.1403 10.8479 10.8479 k = 0.0000 0.0000 0.7151 ( 4854 PWs) bands (ev): -9.2473 -9.2473 -8.9744 -8.9744 -2.5497 -2.5497 -1.9477 -1.9477 -1.6433 -1.6433 -1.5040 -1.5040 -0.4554 -0.4554 -0.2555 -0.2555 0.1460 0.1460 0.2502 0.2502 0.4734 0.4734 0.5077 0.5077 1.1245 1.1245 1.8897 1.8897 2.2977 2.2977 2.5988 2.5988 3.1214 3.1214 3.3871 3.3871 4.0372 4.0372 8.0178 8.0178 9.4147 9.4147 10.2219 10.2219 10.8758 10.8758 k = 0.0000 0.0000 0.7355 ( 4854 PWs) bands (ev): -9.2417 -9.2417 -8.9777 -8.9777 -2.5492 -2.5492 -1.9497 -1.9497 -1.6418 -1.6418 -1.4994 -1.4994 -0.4545 -0.4545 -0.2561 -0.2561 0.1464 0.1464 0.2573 0.2573 0.4769 0.4769 0.5136 0.5136 1.1411 1.1411 1.9218 1.9218 2.2748 2.2748 2.5847 2.5847 3.1081 3.1081 3.3309 3.3309 3.9919 3.9919 7.9921 7.9921 9.4226 9.4226 10.3027 10.3027 10.9027 10.9027 k = 0.0000 0.0000 0.7560 ( 4864 PWs) bands (ev): -9.2364 -9.2364 -8.9809 -8.9809 -2.5488 -2.5488 -1.9516 -1.9516 -1.6404 -1.6404 -1.4949 -1.4949 -0.4536 -0.4536 -0.2566 -0.2566 0.1465 0.1465 0.2650 0.2650 0.4801 0.4801 0.5192 0.5192 1.1605 1.1605 1.9555 1.9555 2.2451 2.2451 2.5715 2.5715 3.0955 3.0955 3.2814 3.2814 3.9440 3.9440 7.9672 7.9672 9.4285 9.4285 10.3804 10.3804 10.9283 10.9283 k = 0.0000 0.0000 0.7764 ( 4856 PWs) bands (ev): -9.2316 -9.2316 -8.9838 -8.9838 -2.5484 -2.5484 -1.9533 -1.9533 -1.6390 -1.6390 -1.4905 -1.4905 -0.4527 -0.4527 -0.2569 -0.2569 0.1463 0.1463 0.2731 0.2731 0.4832 0.4832 0.5245 0.5245 1.1828 1.1828 1.9900 1.9900 2.2092 2.2092 2.5591 2.5591 3.0838 3.0838 3.2388 3.2388 3.8944 3.8944 7.9437 7.9437 9.4329 9.4329 10.4529 10.4529 10.9526 10.9526 k = 0.0000 0.0000 0.7968 ( 4866 PWs) bands (ev): -9.2271 -9.2271 -8.9865 -8.9865 -2.5481 -2.5481 -1.9548 -1.9548 -1.6377 -1.6377 -1.4864 -1.4864 -0.4518 -0.4518 -0.2570 -0.2570 0.1460 0.1460 0.2813 0.2813 0.4860 0.4860 0.5294 0.5294 1.2080 1.2080 2.0234 2.0234 2.1692 2.1692 2.5475 2.5475 3.0731 3.0731 3.2026 3.2026 3.8441 3.8441 7.9217 7.9217 9.4364 9.4364 10.5188 10.5188 10.9754 10.9754 k = 0.0000 0.0000 0.8173 ( 4862 PWs) bands (ev): -9.2231 -9.2231 -8.9889 -8.9889 -2.5477 -2.5477 -1.9561 -1.9561 -1.6364 -1.6364 -1.4825 -1.4825 -0.4509 -0.4509 -0.2570 -0.2570 0.1456 0.1456 0.2893 0.2893 0.4887 0.4887 0.5339 0.5339 1.2362 1.2362 2.0480 2.0480 2.1331 2.1331 2.5368 2.5368 3.0637 3.0637 3.1723 3.1723 3.7942 3.7942 7.9016 7.9016 9.4391 9.4391 10.5771 10.5771 10.9968 10.9968 k = 0.0000 0.0000 0.8377 ( 4866 PWs) bands (ev): -9.2196 -9.2196 -8.9912 -8.9912 -2.5475 -2.5475 -1.9573 -1.9573 -1.6353 -1.6353 -1.4790 -1.4790 -0.4501 -0.4501 -0.2570 -0.2570 0.1451 0.1451 0.2969 0.2969 0.4911 0.4911 0.5379 0.5379 1.2674 1.2674 2.0351 2.0351 2.1303 2.1303 2.5269 2.5269 3.0556 3.0556 3.1470 3.1470 3.7457 3.7457 7.8836 7.8836 9.4413 9.4413 10.6276 10.6276 11.0163 11.0163 k = 0.0000 0.0000 0.8581 ( 4868 PWs) bands (ev): -9.2164 -9.2164 -8.9931 -8.9931 -2.5472 -2.5472 -1.9583 -1.9583 -1.6343 -1.6343 -1.4758 -1.4758 -0.4494 -0.4494 -0.2568 -0.2568 0.1446 0.1446 0.3040 0.3040 0.4932 0.4932 0.5414 0.5414 1.3015 1.3015 1.9890 1.9890 2.1570 2.1570 2.5180 2.5180 3.0490 3.0490 3.1257 3.1257 3.7000 3.7000 7.8678 7.8678 9.4432 9.4432 10.6703 10.6703 11.0336 11.0336 k = 0.0000 0.0000 0.8785 ( 4872 PWs) bands (ev): -9.2138 -9.2138 -8.9948 -8.9948 -2.5470 -2.5470 -1.9592 -1.9592 -1.6334 -1.6334 -1.4730 -1.4730 -0.4487 -0.4487 -0.2567 -0.2567 0.1441 0.1441 0.3103 0.3103 0.4951 0.4951 0.5444 0.5444 1.3381 1.3381 1.9346 1.9346 2.1887 2.1887 2.5099 2.5099 3.0442 3.0442 3.1075 3.1075 3.6584 3.6584 7.8544 7.8544 9.4446 9.4446 10.7055 10.7055 11.0483 11.0483 k = 0.0000 0.0000 0.8990 ( 4870 PWs) bands (ev): -9.2116 -9.2116 -8.9961 -8.9961 -2.5469 -2.5469 -1.9598 -1.9598 -1.6327 -1.6327 -1.4707 -1.4707 -0.4482 -0.4482 -0.2565 -0.2565 0.1437 0.1437 0.3157 0.3157 0.4967 0.4967 0.5468 0.5468 1.3767 1.3767 1.8787 1.8787 2.2191 2.2191 2.5028 2.5028 3.0410 3.0410 3.0919 3.0919 3.6221 3.6221 7.8433 7.8433 9.4458 9.4458 10.7338 10.7338 11.0599 11.0599 k = 0.0000 0.0000 0.9194 ( 4874 PWs) bands (ev): -9.2099 -9.2099 -8.9972 -8.9972 -2.5467 -2.5467 -1.9604 -1.9604 -1.6321 -1.6321 -1.4688 -1.4688 -0.4477 -0.4477 -0.2563 -0.2563 0.1434 0.1434 0.3200 0.3200 0.4979 0.4979 0.5487 0.5487 1.4161 1.4161 1.8247 1.8247 2.2456 2.2456 2.4967 2.4967 3.0398 3.0398 3.0784 3.0784 3.5924 3.5924 7.8346 7.8346 9.4468 9.4468 10.7556 10.7556 11.0686 11.0686 k = 0.0000 0.0000 0.9398 ( 4866 PWs) bands (ev): -9.2087 -9.2087 -8.9980 -8.9980 -2.5466 -2.5466 -1.9608 -1.9608 -1.6317 -1.6317 -1.4675 -1.4675 -0.4474 -0.4474 -0.2562 -0.2562 0.1432 0.1432 0.3231 0.3231 0.4988 0.4988 0.5501 0.5501 1.4536 1.4536 1.7761 1.7761 2.2664 2.2664 2.4920 2.4920 3.0405 3.0405 3.0670 3.0670 3.5703 3.5703 7.8285 7.8285 9.4474 9.4474 10.7710 10.7710 11.0745 11.0745 k = 0.0000 0.0000 0.9603 ( 4874 PWs) bands (ev): -9.2080 -9.2080 -8.9985 -8.9985 -2.5466 -2.5466 -1.9610 -1.9610 -1.6314 -1.6314 -1.4667 -1.4667 -0.4473 -0.4473 -0.2561 -0.2561 0.1430 0.1430 0.3250 0.3250 0.4994 0.4994 0.5509 0.5509 1.4835 1.4835 1.7393 1.7393 2.2796 2.2796 2.4888 2.4888 3.0431 3.0431 3.0578 3.0578 3.5567 3.5567 7.8247 7.8247 9.4478 9.4478 10.7803 10.7803 11.0778 11.0778 k = 0.0000 0.0000 0.9807 ( 4882 PWs) bands (ev): -9.2077 -9.2077 -8.9986 -8.9986 -2.5466 -2.5466 -1.9611 -1.9611 -1.6313 -1.6313 -1.4664 -1.4664 -0.4472 -0.4472 -0.2561 -0.2561 0.1429 0.1429 0.3257 0.3257 0.4996 0.4996 0.5512 0.5512 1.4957 1.4957 1.7247 1.7247 2.2842 2.2842 2.4877 2.4877 3.0457 3.0457 3.0530 3.0530 3.5521 3.5521 7.8235 7.8235 9.4479 9.4479 10.7834 10.7834 11.0789 11.0789 k = 0.0000 0.0000 0.9807 ( 4882 PWs) bands (ev): -9.2077 -9.2077 -8.9986 -8.9986 -2.5466 -2.5466 -1.9611 -1.9611 -1.6313 -1.6313 -1.4664 -1.4664 -0.4472 -0.4472 -0.2561 -0.2561 0.1429 0.1429 0.3257 0.3257 0.4996 0.4996 0.5512 0.5512 1.4957 1.4957 1.7247 1.7247 2.2842 2.2842 2.4877 2.4877 3.0457 3.0457 3.0530 3.0530 3.5521 3.5521 7.8235 7.8235 9.4479 9.4479 10.7834 10.7834 11.0789 11.0789 k =-0.0098 0.0165 0.9807 ( 4874 PWs) bands (ev): -9.2076 -9.2076 -8.9988 -8.9988 -2.5465 -2.5465 -1.9611 -1.9611 -1.6315 -1.6315 -1.4666 -1.4666 -0.4473 -0.4473 -0.2559 -0.2559 0.1426 0.1426 0.3253 0.3253 0.4986 0.4986 0.5516 0.5516 1.4921 1.4921 1.7257 1.7257 2.2740 2.2740 2.5005 2.5005 3.0125 3.0125 3.0924 3.0924 3.5528 3.5528 7.8239 7.8239 9.4416 9.4416 10.7827 10.7827 11.0816 11.0816 k =-0.0195 0.0329 0.9807 ( 4868 PWs) bands (ev): -9.2072 -9.2072 -8.9995 -8.9995 -2.5465 -2.5465 -1.9612 -1.9612 -1.6320 -1.6320 -1.4671 -1.4671 -0.4476 -0.4476 -0.2555 -0.2555 0.1416 0.1416 0.3242 0.3242 0.4959 0.4959 0.5527 0.5527 1.4815 1.4815 1.7287 1.7287 2.2488 2.2488 2.5334 2.5334 2.9819 2.9819 3.1414 3.1414 3.5548 3.5548 7.8249 7.8249 9.4229 9.4229 10.7807 10.7807 11.0893 11.0893 k =-0.0293 0.0494 0.9807 ( 4862 PWs) bands (ev): -9.2065 -9.2065 -9.0005 -9.0005 -2.5464 -2.5464 -1.9613 -1.9613 -1.6327 -1.6327 -1.4680 -1.4680 -0.4482 -0.4482 -0.2548 -0.2548 0.1399 0.1399 0.3223 0.3223 0.4917 0.4917 0.5543 0.5543 1.4644 1.4644 1.7335 1.7335 2.2168 2.2168 2.5780 2.5780 2.9570 2.9570 3.1960 3.1960 3.5582 3.5582 7.8268 7.8268 9.3926 9.3926 10.7779 10.7779 11.1009 11.1009 k =-0.0390 0.0658 0.9807 ( 4870 PWs) bands (ev): -9.2056 -9.2056 -9.0020 -9.0020 -2.5462 -2.5462 -1.9615 -1.9615 -1.6338 -1.6338 -1.4692 -1.4692 -0.4489 -0.4489 -0.2539 -0.2539 0.1376 0.1376 0.3197 0.3197 0.4862 0.4862 0.5561 0.5561 1.4419 1.4419 1.7400 1.7400 2.1828 2.1828 2.6296 2.6296 2.9375 2.9375 3.2557 3.2557 3.5635 3.5635 7.8293 7.8293 9.3518 9.3518 10.7745 10.7745 11.1150 11.1150 k =-0.0488 0.0823 0.9807 ( 4870 PWs) bands (ev): -9.2044 -9.2044 -9.0039 -9.0039 -2.5460 -2.5460 -1.9618 -1.9618 -1.6352 -1.6352 -1.4707 -1.4707 -0.4498 -0.4498 -0.2527 -0.2527 0.1345 0.1345 0.3164 0.3164 0.4797 0.4797 0.5580 0.5580 1.4149 1.4149 1.7482 1.7482 2.1487 2.1487 2.6856 2.6856 2.9227 2.9227 3.3192 3.3192 3.5711 3.5711 7.8326 7.8326 9.3021 9.3021 10.7709 10.7709 11.1297 11.1297 k =-0.0585 0.0988 0.9807 ( 4878 PWs) bands (ev): -9.2030 -9.2030 -9.0062 -9.0062 -2.5457 -2.5457 -1.9621 -1.9621 -1.6369 -1.6369 -1.4726 -1.4726 -0.4509 -0.4509 -0.2513 -0.2513 0.1309 0.1309 0.3124 0.3124 0.4725 0.4725 0.5597 0.5597 1.3844 1.3844 1.7579 1.7579 2.1157 2.1157 2.7450 2.7450 2.9122 2.9122 3.3844 3.3844 3.5825 3.5825 7.8366 7.8366 9.2450 9.2450 10.7673 10.7673 11.1435 11.1435 k =-0.0683 0.1152 0.9807 ( 4874 PWs) bands (ev): -9.2013 -9.2013 -9.0089 -9.0089 -2.5454 -2.5454 -1.9624 -1.9624 -1.6388 -1.6388 -1.4747 -1.4747 -0.4521 -0.4521 -0.2498 -0.2498 0.1265 0.1265 0.3078 0.3078 0.4647 0.4647 0.5613 0.5613 1.3514 1.3514 1.7690 1.7690 2.0841 2.0841 2.8067 2.8067 2.9056 2.9056 3.4472 3.4472 3.6011 3.6011 7.8413 7.8413 9.1822 9.1822 10.7639 10.7639 11.1549 11.1549 k =-0.0781 0.1317 0.9807 ( 4872 PWs) bands (ev): -9.1994 -9.1994 -9.0120 -9.0120 -2.5451 -2.5451 -1.9629 -1.9629 -1.6409 -1.6409 -1.4771 -1.4771 -0.4533 -0.4533 -0.2481 -0.2481 0.1216 0.1216 0.3026 0.3026 0.4565 0.4565 0.5627 0.5627 1.3170 1.3170 1.7816 1.7816 2.0543 2.0543 2.8694 2.8694 2.9034 2.9034 3.4997 3.4997 3.6339 3.6339 7.8467 7.8467 9.1152 9.1152 10.7607 10.7607 11.1625 11.1625 k =-0.0878 0.1482 0.9807 ( 4874 PWs) bands (ev): -9.1973 -9.1973 -9.0155 -9.0155 -2.5447 -2.5447 -1.9633 -1.9633 -1.6432 -1.6432 -1.4797 -1.4797 -0.4546 -0.4546 -0.2462 -0.2462 0.1161 0.1161 0.2969 0.2969 0.4480 0.4480 0.5638 0.5638 1.2818 1.2818 1.7954 1.7954 2.0263 2.0263 2.8987 2.8987 2.9387 2.9387 3.5351 3.5351 3.6870 3.6870 7.8529 7.8529 9.0457 9.0457 10.7576 10.7576 11.1655 11.1655 k =-0.0878 0.1482 0.9807 ( 4874 PWs) bands (ev): -9.1973 -9.1973 -9.0155 -9.0155 -2.5447 -2.5447 -1.9633 -1.9633 -1.6432 -1.6432 -1.4797 -1.4797 -0.4546 -0.4546 -0.2462 -0.2462 0.1161 0.1161 0.2969 0.2969 0.4480 0.4480 0.5638 0.5638 1.2818 1.2818 1.7954 1.7954 2.0263 2.0263 2.8987 2.8987 2.9387 2.9387 3.5351 3.5351 3.6870 3.6870 7.8529 7.8529 9.0457 9.0457 10.7576 10.7576 11.1655 11.1655 k =-0.0952 0.1606 0.9663 ( 4874 PWs) bands (ev): -9.1957 -9.1957 -9.0183 -9.0183 -2.5444 -2.5444 -1.9637 -1.9637 -1.6451 -1.6451 -1.4820 -1.4820 -0.4556 -0.4556 -0.2448 -0.2448 0.1115 0.1115 0.2920 0.2920 0.4415 0.4415 0.5644 0.5644 1.2525 1.2525 1.8105 1.8105 2.0053 2.0053 2.9006 2.9006 2.9875 2.9875 3.5550 3.5550 3.7383 3.7383 7.8586 7.8586 8.9922 8.9922 10.7536 10.7536 11.1637 11.1637 k =-0.1025 0.1730 0.9518 ( 4876 PWs) bands (ev): -9.1942 -9.1942 -9.0212 -9.0212 -2.5441 -2.5441 -1.9641 -1.9641 -1.6472 -1.6472 -1.4846 -1.4846 -0.4567 -0.4567 -0.2434 -0.2434 0.1067 0.1067 0.2863 0.2863 0.4348 0.4348 0.5646 0.5646 1.2192 1.2192 1.8330 1.8330 1.9833 1.9833 2.9034 2.9034 3.0361 3.0361 3.5759 3.5759 3.7954 3.7954 7.8660 7.8660 8.9381 8.9381 10.7461 10.7461 11.1577 11.1577 k =-0.1099 0.1854 0.9374 ( 4880 PWs) bands (ev): -9.1928 -9.1928 -9.0240 -9.0240 -2.5438 -2.5438 -1.9644 -1.9644 -1.6494 -1.6494 -1.4876 -1.4876 -0.4579 -0.4579 -0.2421 -0.2421 0.1016 0.1016 0.2800 0.2800 0.4281 0.4281 0.5643 0.5643 1.1832 1.1832 1.8611 1.8611 1.9611 1.9611 2.9075 2.9075 3.0836 3.0836 3.5998 3.5998 3.8557 3.8557 7.8750 7.8750 8.8839 8.8839 10.7347 10.7347 11.1472 11.1472 k =-0.1172 0.1978 0.9230 ( 4880 PWs) bands (ev): -9.1916 -9.1916 -9.0269 -9.0269 -2.5435 -2.5435 -1.9646 -1.9646 -1.6517 -1.6517 -1.4908 -1.4908 -0.4591 -0.4591 -0.2408 -0.2408 0.0963 0.0963 0.2730 0.2730 0.4214 0.4214 0.5637 0.5637 1.1459 1.1459 1.8908 1.8908 1.9415 1.9415 2.9130 2.9130 3.1296 3.1296 3.6276 3.6276 3.9175 3.9175 7.8857 7.8857 8.8300 8.8300 10.7195 10.7195 11.1317 11.1317 k =-0.1246 0.2103 0.9085 ( 4870 PWs) bands (ev): -9.1904 -9.1904 -9.0298 -9.0298 -2.5432 -2.5432 -1.9649 -1.9649 -1.6542 -1.6542 -1.4944 -1.4944 -0.4603 -0.4603 -0.2396 -0.2396 0.0907 0.0907 0.2656 0.2656 0.4148 0.4148 0.5627 0.5627 1.1082 1.1082 1.8981 1.8981 1.9478 1.9478 2.9197 2.9197 3.1742 3.1742 3.6593 3.6593 3.9797 3.9797 7.8980 7.8980 8.7770 8.7770 10.7005 10.7005 11.1107 11.1107 k =-0.1320 0.2227 0.8941 ( 4866 PWs) bands (ev): -9.1893 -9.1893 -9.0327 -9.0327 -2.5430 -2.5430 -1.9651 -1.9651 -1.6567 -1.6567 -1.4981 -1.4981 -0.4616 -0.4616 -0.2385 -0.2385 0.0849 0.0849 0.2577 0.2577 0.4084 0.4084 0.5613 0.5613 1.0709 1.0709 1.8778 1.8778 1.9846 1.9846 2.9276 2.9276 3.2174 3.2174 3.6948 3.6948 4.0415 4.0415 7.9119 7.9119 8.7254 8.7254 10.6776 10.6776 11.0837 11.0837 k =-0.1393 0.2351 0.8796 ( 4866 PWs) bands (ev): -9.1884 -9.1884 -9.0356 -9.0356 -2.5427 -2.5427 -1.9653 -1.9653 -1.6593 -1.6593 -1.5020 -1.5020 -0.4629 -0.4629 -0.2376 -0.2376 0.0789 0.0789 0.2494 0.2494 0.4021 0.4021 0.5595 0.5595 1.0344 1.0344 1.8531 1.8531 2.0284 2.0284 2.9365 2.9365 3.2594 3.2594 3.7334 3.7334 4.1022 4.1022 7.9274 7.9274 8.6756 8.6756 10.6511 10.6511 11.0502 11.0502 k =-0.1467 0.2475 0.8652 ( 4867 PWs) bands (ev): -9.1875 -9.1875 -9.0384 -9.0384 -2.5424 -2.5424 -1.9655 -1.9655 -1.6619 -1.6619 -1.5061 -1.5061 -0.4643 -0.4643 -0.2367 -0.2367 0.0728 0.0728 0.2410 0.2410 0.3962 0.3962 0.5575 0.5575 0.9993 0.9993 1.8275 1.8275 2.0752 2.0752 2.9465 2.9465 3.3005 3.3005 3.7746 3.7746 4.1610 4.1610 7.9445 7.9445 8.6281 8.6281 10.6211 10.6211 11.0097 11.0097 k =-0.1541 0.2599 0.8508 ( 4863 PWs) bands (ev): -9.1868 -9.1868 -9.0412 -9.0412 -2.5421 -2.5421 -1.9657 -1.9657 -1.6646 -1.6646 -1.5103 -1.5103 -0.4657 -0.4657 -0.2360 -0.2360 0.0664 0.0664 0.2323 0.2323 0.3905 0.3905 0.5551 0.5551 0.9657 0.9657 1.8016 1.8016 2.1240 2.1240 2.9576 2.9576 3.3409 3.3409 3.8175 3.8175 4.2173 4.2173 7.9630 7.9630 8.5836 8.5836 10.5881 10.5881 10.9623 10.9623 k =-0.1614 0.2724 0.8363 ( 4875 PWs) bands (ev): -9.1861 -9.1861 -9.0440 -9.0440 -2.5419 -2.5419 -1.9658 -1.9658 -1.6673 -1.6673 -1.5146 -1.5146 -0.4672 -0.4672 -0.2354 -0.2354 0.0600 0.0600 0.2237 0.2237 0.3852 0.3852 0.5524 0.5524 0.9339 0.9339 1.7759 1.7759 2.1741 2.1741 2.9697 2.9697 3.3809 3.3809 3.8615 3.8615 4.2705 4.2705 7.9829 7.9829 8.5424 8.5424 10.5522 10.5522 10.9080 10.9080 k =-0.1688 0.2848 0.8219 ( 4879 PWs) bands (ev): -9.1855 -9.1855 -9.0467 -9.0467 -2.5416 -2.5416 -1.9660 -1.9660 -1.6700 -1.6700 -1.5189 -1.5189 -0.4688 -0.4688 -0.2349 -0.2349 0.0535 0.0535 0.2150 0.2150 0.3803 0.3803 0.5495 0.5495 0.9040 0.9040 1.7507 1.7507 2.2250 2.2250 2.9831 2.9831 3.4204 3.4204 3.9060 3.9060 4.3200 4.3200 8.0040 8.0040 8.5050 8.5050 10.5139 10.5139 10.8479 10.8479 k =-0.1761 0.2972 0.8075 ( 4879 PWs) bands (ev): -9.1850 -9.1850 -9.0493 -9.0493 -2.5414 -2.5414 -1.9661 -1.9661 -1.6726 -1.6726 -1.5232 -1.5232 -0.4704 -0.4704 -0.2345 -0.2345 0.0469 0.0469 0.2065 0.2065 0.3757 0.3757 0.5463 0.5463 0.8760 0.8760 1.7260 1.7260 2.2759 2.2759 2.9977 2.9977 3.4597 3.4597 3.9502 3.9502 4.3652 4.3652 8.0263 8.0263 8.4719 8.4719 10.4733 10.4733 10.7830 10.7830 k =-0.1835 0.3096 0.7930 ( 4871 PWs) bands (ev): -9.1845 -9.1845 -9.0518 -9.0518 -2.5412 -2.5412 -1.9662 -1.9662 -1.6752 -1.6752 -1.5275 -1.5275 -0.4720 -0.4720 -0.2343 -0.2343 0.0404 0.0404 0.1982 0.1982 0.3716 0.3716 0.5430 0.5430 0.8501 0.8501 1.7022 1.7022 2.3262 2.3262 3.0139 3.0139 3.4985 3.4985 3.9938 3.9938 4.4056 4.4056 8.0496 8.0496 8.4434 8.4434 10.4309 10.4309 10.7149 10.7149 k =-0.1909 0.3220 0.7786 ( 4871 PWs) bands (ev): -9.1841 -9.1841 -9.0542 -9.0542 -2.5409 -2.5409 -1.9663 -1.9663 -1.6777 -1.6777 -1.5317 -1.5317 -0.4738 -0.4738 -0.2341 -0.2341 0.0340 0.0340 0.1902 0.1902 0.3679 0.3679 0.5394 0.5394 0.8261 0.8261 1.6793 1.6793 2.3754 2.3754 3.0319 3.0319 3.5369 3.5369 4.0361 4.0361 4.4409 4.4409 8.0738 8.0738 8.4198 8.4198 10.3868 10.3868 10.6454 10.6454 k =-0.1982 0.3345 0.7641 ( 4873 PWs) bands (ev): -9.1838 -9.1838 -9.0565 -9.0565 -2.5407 -2.5407 -1.9664 -1.9664 -1.6802 -1.6802 -1.5358 -1.5358 -0.4755 -0.4755 -0.2340 -0.2340 0.0277 0.0277 0.1826 0.1826 0.3647 0.3647 0.5357 0.5357 0.8042 0.8042 1.6575 1.6575 2.4227 2.4227 3.0519 3.0519 3.5746 3.5746 4.0769 4.0769 4.4707 4.4707 8.0985 8.0985 8.4012 8.4012 10.3412 10.3412 10.5763 10.5763 k =-0.2056 0.3469 0.7497 ( 4870 PWs) bands (ev): -9.1835 -9.1835 -9.0587 -9.0587 -2.5405 -2.5405 -1.9665 -1.9665 -1.6825 -1.6825 -1.5397 -1.5397 -0.4773 -0.4773 -0.2340 -0.2340 0.0216 0.0216 0.1753 0.1753 0.3618 0.3618 0.5320 0.5320 0.7841 0.7841 1.6370 1.6370 2.4675 2.4675 3.0740 3.0740 3.6114 3.6114 4.1157 4.1157 4.4948 4.4948 8.1236 8.1236 8.3876 8.3876 10.2944 10.2944 10.5092 10.5092 k =-0.2129 0.3593 0.7353 ( 4868 PWs) bands (ev): -9.1833 -9.1833 -9.0607 -9.0607 -2.5404 -2.5404 -1.9666 -1.9666 -1.6847 -1.6847 -1.5434 -1.5434 -0.4792 -0.4792 -0.2341 -0.2341 0.0158 0.0158 0.1686 0.1686 0.3594 0.3594 0.5282 0.5282 0.7660 0.7660 1.6178 1.6178 2.5091 2.5091 3.0985 3.0985 3.6471 3.6471 4.1522 4.1522 4.5133 4.5133 8.1489 8.1489 8.3790 8.3790 10.2464 10.2464 10.4455 10.4455 k =-0.2203 0.3717 0.7208 ( 4866 PWs) bands (ev): -9.1831 -9.1831 -9.0626 -9.0626 -2.5402 -2.5402 -1.9667 -1.9667 -1.6868 -1.6868 -1.5470 -1.5470 -0.4810 -0.4810 -0.2342 -0.2342 0.0103 0.0103 0.1623 0.1623 0.3574 0.3574 0.5244 0.5244 0.7497 0.7497 1.6000 1.6000 2.5469 2.5469 3.1253 3.1253 3.6812 3.6812 4.1861 4.1861 4.5263 4.5263 8.1741 8.1741 8.3749 8.3749 10.1978 10.1978 10.3864 10.3864 k =-0.2277 0.3841 0.7064 ( 4866 PWs) bands (ev): -9.1830 -9.1830 -9.0644 -9.0644 -2.5400 -2.5400 -1.9668 -1.9668 -1.6887 -1.6887 -1.5502 -1.5502 -0.4827 -0.4827 -0.2343 -0.2343 0.0051 0.0051 0.1565 0.1565 0.3557 0.3557 0.5207 0.5207 0.7351 0.7351 1.5838 1.5838 2.5807 2.5807 3.1542 3.1542 3.7134 3.7134 4.2173 4.2173 4.5340 4.5340 8.1988 8.1988 8.3749 8.3749 10.1494 10.1494 10.3326 10.3326 k =-0.2350 0.3966 0.6920 ( 4871 PWs) bands (ev): -9.1828 -9.1828 -9.0660 -9.0660 -2.5399 -2.5399 -1.9668 -1.9668 -1.6905 -1.6905 -1.5532 -1.5532 -0.4845 -0.4845 -0.2344 -0.2344 0.0004 0.0004 0.1514 0.1514 0.3544 0.3544 0.5172 0.5172 0.7223 0.7223 1.5691 1.5691 2.6102 2.6102 3.1846 3.1846 3.7435 3.7435 4.2455 4.2455 4.5371 4.5371 8.2227 8.2227 8.3783 8.3783 10.1021 10.1021 10.2841 10.2841 k =-0.2424 0.4090 0.6775 ( 4862 PWs) bands (ev): -9.1828 -9.1828 -9.0674 -9.0674 -2.5398 -2.5398 -1.9669 -1.9669 -1.6921 -1.6921 -1.5559 -1.5559 -0.4861 -0.4861 -0.2346 -0.2346 -0.0039 -0.0039 0.1468 0.1468 0.3534 0.3534 0.5138 0.5138 0.7111 0.7111 1.5560 1.5560 2.6353 2.6353 3.2157 3.2157 3.7711 3.7711 4.2705 4.2705 4.5363 4.5363 8.2455 8.2455 8.3843 8.3843 10.0574 10.0574 10.2411 10.2411 k =-0.2497 0.4214 0.6631 ( 4862 PWs) bands (ev): -9.1827 -9.1827 -9.0686 -9.0686 -2.5397 -2.5397 -1.9669 -1.9669 -1.6935 -1.6935 -1.5583 -1.5583 -0.4876 -0.4876 -0.2347 -0.2347 -0.0077 -0.0077 0.1428 0.1428 0.3526 0.3526 0.5108 0.5108 0.7015 0.7015 1.5446 1.5446 2.6563 2.6563 3.2466 3.2466 3.7958 3.7958 4.2923 4.2923 4.5324 4.5324 8.2666 8.2666 8.3922 8.3922 10.0163 10.0163 10.2033 10.2033 k =-0.2571 0.4338 0.6487 ( 4860 PWs) bands (ev): -9.1826 -9.1826 -9.0697 -9.0697 -2.5396 -2.5396 -1.9670 -1.9670 -1.6947 -1.6947 -1.5604 -1.5604 -0.4889 -0.4889 -0.2348 -0.2348 -0.0109 -0.0109 0.1394 0.1394 0.3520 0.3520 0.5080 0.5080 0.6935 0.6935 1.5349 1.5349 2.6734 2.6734 3.2760 3.2760 3.8173 3.8173 4.3107 4.3107 4.5264 4.5264 8.2855 8.2855 8.4010 8.4010 9.9800 9.9800 10.1707 10.1707 k =-0.2645 0.4462 0.6342 ( 4860 PWs) bands (ev): -9.1826 -9.1826 -9.0706 -9.0706 -2.5395 -2.5395 -1.9670 -1.9670 -1.6957 -1.6957 -1.5621 -1.5621 -0.4901 -0.4901 -0.2349 -0.2349 -0.0136 -0.0136 0.1366 0.1366 0.3517 0.3517 0.5057 0.5057 0.6870 0.6870 1.5270 1.5270 2.6868 2.6868 3.3025 3.3025 3.8353 3.8353 4.3256 4.3256 4.5196 4.5196 8.3018 8.3018 8.4098 8.4098 9.9493 9.9493 10.1435 10.1435 k =-0.2718 0.4587 0.6198 ( 4864 PWs) bands (ev): -9.1826 -9.1826 -9.0713 -9.0713 -2.5394 -2.5394 -1.9671 -1.9671 -1.6965 -1.6965 -1.5634 -1.5634 -0.4910 -0.4910 -0.2350 -0.2350 -0.0157 -0.0157 0.1344 0.1344 0.3514 0.3514 0.5038 0.5038 0.6819 0.6819 1.5208 1.5208 2.6970 2.6970 3.3249 3.3249 3.8496 3.8496 4.3371 4.3371 4.5128 4.5128 8.3150 8.3150 8.4177 8.4177 9.9248 9.9248 10.1219 10.1219 k =-0.2792 0.4711 0.6053 ( 4868 PWs) bands (ev): -9.1825 -9.1825 -9.0718 -9.0718 -2.5394 -2.5394 -1.9671 -1.9671 -1.6971 -1.6971 -1.5644 -1.5644 -0.4917 -0.4917 -0.2351 -0.2351 -0.0172 -0.0172 0.1329 0.1329 0.3513 0.3513 0.5024 0.5024 0.6784 0.6784 1.5163 1.5163 2.7040 2.7040 3.3420 3.3420 3.8600 3.8600 4.3452 4.3452 4.5072 4.5072 8.3247 8.3247 8.4241 8.4241 9.9070 9.9070 10.1061 10.1061 k =-0.2865 0.4835 0.5909 ( 4870 PWs) bands (ev): -9.1825 -9.1825 -9.0721 -9.0721 -2.5394 -2.5394 -1.9671 -1.9671 -1.6974 -1.6974 -1.5649 -1.5649 -0.4921 -0.4921 -0.2351 -0.2351 -0.0181 -0.0181 0.1319 0.1319 0.3512 0.3512 0.5016 0.5016 0.6762 0.6762 1.5136 1.5136 2.7082 2.7082 3.3526 3.3526 3.8662 3.8662 4.3499 4.3499 4.5036 4.5036 8.3306 8.3306 8.4282 8.4282 9.8963 9.8963 10.0965 10.0965 k =-0.2939 0.4959 0.5765 ( 4876 PWs) bands (ev): -9.1825 -9.1825 -9.0722 -9.0722 -2.5394 -2.5394 -1.9671 -1.9671 -1.6975 -1.6975 -1.5651 -1.5651 -0.4922 -0.4922 -0.2351 -0.2351 -0.0184 -0.0184 0.1316 0.1316 0.3512 0.3512 0.5013 0.5013 0.6755 0.6755 1.5127 1.5127 2.7095 2.7095 3.3563 3.3563 3.8683 3.8683 4.3515 4.3515 4.5023 4.5023 8.3326 8.3326 8.4296 8.4296 9.8927 9.8927 10.0932 10.0932 k =-0.2939 0.4959 0.5765 ( 4876 PWs) bands (ev): -9.1825 -9.1825 -9.0722 -9.0722 -2.5394 -2.5394 -1.9671 -1.9671 -1.6975 -1.6975 -1.5651 -1.5651 -0.4922 -0.4922 -0.2351 -0.2351 -0.0184 -0.0184 0.1316 0.1316 0.3512 0.3512 0.5013 0.5013 0.6755 0.6755 1.5127 1.5127 2.7095 2.7095 3.3563 3.3563 3.8683 3.8683 4.3515 4.3515 4.5023 4.5023 8.3326 8.3326 8.4296 8.4296 9.8927 9.8927 10.0932 10.0932 k =-0.2866 0.4835 0.5621 ( 4872 PWs) bands (ev): -9.1897 -9.1897 -9.0630 -9.0630 -2.5400 -2.5400 -1.9646 -1.9646 -1.6973 -1.6973 -1.5664 -1.5664 -0.4939 -0.4939 -0.2357 -0.2357 -0.0158 -0.0158 0.1338 0.1338 0.3490 0.3490 0.4945 0.4945 0.6743 0.6743 1.4996 1.4996 2.6902 2.6902 3.3908 3.3908 3.8604 3.8604 4.3507 4.3507 4.5392 4.5392 8.3309 8.3309 8.3795 8.3795 9.8674 9.8674 10.0334 10.0334 k =-0.2792 0.4711 0.5476 ( 4864 PWs) bands (ev): -9.1971 -9.1971 -9.0539 -9.0539 -2.5406 -2.5406 -1.9619 -1.9619 -1.6969 -1.6969 -1.5675 -1.5675 -0.4950 -0.4950 -0.2362 -0.2362 -0.0130 -0.0130 0.1369 0.1369 0.3472 0.3472 0.4881 0.4881 0.6742 0.6742 1.4883 1.4883 2.6689 2.6689 3.4240 3.4240 3.8503 3.8503 4.3462 4.3462 4.5765 4.5765 8.2563 8.2563 8.4011 8.4011 9.8500 9.8500 9.9802 9.9802 k =-0.2719 0.4587 0.5332 ( 4868 PWs) bands (ev): -9.2048 -9.2048 -9.0449 -9.0449 -2.5413 -2.5413 -1.9591 -1.9591 -1.6964 -1.6964 -1.5685 -1.5685 -0.4955 -0.4955 -0.2367 -0.2367 -0.0100 -0.0100 0.1406 0.1406 0.3458 0.3458 0.4821 0.4821 0.6754 0.6754 1.4788 1.4788 2.6460 2.6460 3.4556 3.4556 3.8380 3.8380 4.3385 4.3385 4.6130 4.6130 8.1825 8.1825 8.4204 8.4204 9.8382 9.8382 9.9373 9.9373 k =-0.2645 0.4463 0.5188 ( 4866 PWs) bands (ev): -9.2127 -9.2127 -9.0359 -9.0359 -2.5421 -2.5421 -1.9561 -1.9561 -1.6958 -1.6958 -1.5694 -1.5694 -0.4955 -0.4955 -0.2371 -0.2371 -0.0066 -0.0066 0.1450 0.1450 0.3447 0.3447 0.4764 0.4764 0.6779 0.6779 1.4712 1.4712 2.6216 2.6216 3.4854 3.4854 3.8236 3.8236 4.3279 4.3279 4.6478 4.6478 8.1149 8.1149 8.4324 8.4324 9.8236 9.8236 9.9140 9.9140 k =-0.2572 0.4339 0.5044 ( 4854 PWs) bands (ev): -9.2209 -9.2209 -9.0271 -9.0271 -2.5430 -2.5430 -1.9530 -1.9530 -1.6949 -1.6949 -1.5701 -1.5701 -0.4949 -0.4949 -0.2375 -0.2375 -0.0028 -0.0028 0.1501 0.1501 0.3439 0.3439 0.4711 0.4711 0.6818 0.6818 1.4653 1.4653 2.5958 2.5958 3.5131 3.5131 3.8073 3.8073 4.3147 4.3147 4.6801 4.6801 8.0543 8.0543 8.4370 8.4370 9.7985 9.7985 9.9182 9.9182 k =-0.2498 0.4215 0.4900 ( 4854 PWs) bands (ev): -9.2293 -9.2293 -9.0185 -9.0185 -2.5439 -2.5439 -1.9498 -1.9498 -1.6940 -1.6940 -1.5707 -1.5707 -0.4938 -0.4938 -0.2377 -0.2377 0.0014 0.0014 0.1558 0.1558 0.3435 0.3435 0.4662 0.4662 0.6871 0.6871 1.4611 1.4611 2.5690 2.5690 3.5387 3.5387 3.7891 3.7891 4.2989 4.2989 4.7092 4.7092 8.0016 8.0016 8.4344 8.4344 9.7686 9.7686 9.9437 9.9437 k =-0.2425 0.4091 0.4756 ( 4858 PWs) bands (ev): -9.2379 -9.2379 -9.0100 -9.0100 -2.5449 -2.5449 -1.9465 -1.9465 -1.6929 -1.6929 -1.5711 -1.5711 -0.4924 -0.4924 -0.2378 -0.2378 0.0063 0.0063 0.1619 0.1619 0.3434 0.3434 0.4616 0.4616 0.6940 0.6940 1.4586 1.4586 2.5412 2.5412 3.5619 3.5619 3.7691 3.7691 4.2806 4.2806 4.7341 4.7341 7.9573 7.9573 8.4256 8.4256 9.7403 9.7403 9.9837 9.9837 k =-0.2351 0.3967 0.4612 ( 4858 PWs) bands (ev): -9.2468 -9.2468 -9.0018 -9.0018 -2.5459 -2.5459 -1.9430 -1.9430 -1.6917 -1.6917 -1.5713 -1.5713 -0.4905 -0.4905 -0.2377 -0.2377 0.0117 0.0117 0.1685 0.1685 0.3436 0.3436 0.4574 0.4574 0.7025 0.7025 1.4577 1.4577 2.5125 2.5125 3.5825 3.5825 3.7474 3.7474 4.2601 4.2601 4.7544 4.7544 7.9220 7.9220 8.4117 8.4117 9.7160 9.7160 10.0346 10.0346 k =-0.2278 0.3843 0.4468 ( 4864 PWs) bands (ev): -9.2557 -9.2557 -8.9937 -8.9937 -2.5470 -2.5470 -1.9394 -1.9394 -1.6903 -1.6903 -1.5715 -1.5715 -0.4883 -0.4883 -0.2375 -0.2375 0.0178 0.0178 0.1754 0.1754 0.3441 0.3441 0.4536 0.4536 0.7128 0.7128 1.4585 1.4585 2.4833 2.4833 3.6005 3.6005 3.7242 3.7242 4.2373 4.2373 4.7692 4.7692 7.8963 7.8963 8.3936 8.3936 9.6966 9.6966 10.0944 10.0944 k =-0.2204 0.3719 0.4323 ( 4858 PWs) bands (ev): -9.2648 -9.2648 -8.9859 -8.9859 -2.5481 -2.5481 -1.9358 -1.9358 -1.6888 -1.6888 -1.5714 -1.5714 -0.4859 -0.4859 -0.2371 -0.2371 0.0245 0.0245 0.1827 0.1827 0.3448 0.3448 0.4500 0.4500 0.7250 0.7250 1.4609 1.4609 2.4535 2.4535 3.6156 3.6156 3.6997 3.6997 4.2125 4.2125 4.7782 4.7782 7.8804 7.8804 8.3725 8.3725 9.6826 9.6826 10.1616 10.1616 k =-0.2131 0.3595 0.4179 ( 4856 PWs) bands (ev): -9.2741 -9.2741 -8.9783 -8.9783 -2.5493 -2.5493 -1.9320 -1.9320 -1.6872 -1.6872 -1.5712 -1.5712 -0.4832 -0.4832 -0.2365 -0.2365 0.0318 0.0318 0.1903 0.1903 0.3458 0.3458 0.4468 0.4468 0.7393 0.7393 1.4648 1.4648 2.4234 2.4234 3.6272 3.6272 3.6745 3.6745 4.1857 4.1857 4.7809 4.7809 7.8748 7.8748 8.3493 8.3493 9.6742 9.6742 10.2348 10.2348 k =-0.2057 0.3471 0.4035 ( 4854 PWs) bands (ev): -9.2834 -9.2834 -8.9709 -8.9709 -2.5505 -2.5505 -1.9282 -1.9282 -1.6855 -1.6855 -1.5709 -1.5709 -0.4803 -0.4803 -0.2357 -0.2357 0.0397 0.0397 0.1981 0.1981 0.3470 0.3470 0.4438 0.4438 0.7556 0.7556 1.4704 1.4704 2.3930 2.3930 3.6316 3.6316 3.6526 3.6526 4.1571 4.1571 4.7769 4.7769 7.8794 7.8794 8.3249 8.3249 9.6714 9.6714 10.3129 10.3129 k =-0.1984 0.3347 0.3891 ( 4854 PWs) bands (ev): -9.2927 -9.2927 -8.9639 -8.9639 -2.5517 -2.5517 -1.9243 -1.9243 -1.6837 -1.6837 -1.5705 -1.5705 -0.4774 -0.4774 -0.2347 -0.2347 0.0480 0.0480 0.2061 0.2061 0.3483 0.3483 0.4412 0.4412 0.7742 0.7742 1.4775 1.4775 2.3625 2.3625 3.6131 3.6131 3.6497 3.6497 4.1268 4.1268 4.7663 4.7663 7.8941 7.8941 8.3002 8.3002 9.6743 9.6743 10.3949 10.3949 k =-0.1910 0.3223 0.3747 ( 4858 PWs) bands (ev): -9.3021 -9.3021 -8.9571 -8.9571 -2.5529 -2.5529 -1.9205 -1.9205 -1.6819 -1.6819 -1.5699 -1.5699 -0.4743 -0.4743 -0.2334 -0.2334 0.0568 0.0568 0.2142 0.2142 0.3498 0.3498 0.4388 0.4388 0.7952 0.7952 1.4861 1.4861 2.3321 2.3321 3.5851 3.5851 3.6525 3.6525 4.0950 4.0950 4.7490 4.7490 7.9184 7.9184 8.2760 8.2760 9.6828 9.6828 10.4800 10.4800 k =-0.1837 0.3099 0.3603 ( 4862 PWs) bands (ev): -9.3115 -9.3115 -8.9506 -8.9506 -2.5542 -2.5542 -1.9165 -1.9165 -1.6799 -1.6799 -1.5692 -1.5692 -0.4712 -0.4712 -0.2320 -0.2320 0.0659 0.0659 0.2225 0.2225 0.3514 0.3514 0.4366 0.4366 0.8186 0.8186 1.4964 1.4964 2.3018 2.3018 3.5551 3.5551 3.6537 3.6537 4.0617 4.0617 4.7252 4.7252 7.9513 7.9513 8.2533 8.2533 9.6969 9.6969 10.5674 10.5674 k =-0.1763 0.2976 0.3459 ( 4856 PWs) bands (ev): -9.3208 -9.3208 -8.9443 -8.9443 -2.5555 -2.5555 -1.9126 -1.9126 -1.6779 -1.6779 -1.5684 -1.5684 -0.4681 -0.4681 -0.2304 -0.2304 0.0752 0.0752 0.2308 0.2308 0.3530 0.3530 0.4347 0.4347 0.8445 0.8445 1.5081 1.5081 2.2719 2.2719 3.5242 3.5242 3.6524 3.6524 4.0272 4.0272 4.6952 4.6952 7.9909 7.9909 8.2341 8.2341 9.7163 9.7163 10.6564 10.6564 k =-0.1690 0.2852 0.3315 ( 4852 PWs) bands (ev): -9.3300 -9.3300 -8.9384 -8.9384 -2.5568 -2.5568 -1.9087 -1.9087 -1.6759 -1.6759 -1.5676 -1.5676 -0.4650 -0.4650 -0.2285 -0.2285 0.0846 0.0846 0.2392 0.2392 0.3547 0.3547 0.4331 0.4331 0.8729 0.8729 1.5215 1.5215 2.2423 2.2423 3.4926 3.4926 3.6487 3.6487 3.9917 3.9917 4.6595 4.6595 8.0324 8.0324 8.2228 8.2228 9.7408 9.7408 10.7463 10.7463 k =-0.1616 0.2728 0.3171 ( 4848 PWs) bands (ev): -9.3392 -9.3392 -8.9328 -8.9328 -2.5581 -2.5581 -1.9048 -1.9048 -1.6738 -1.6738 -1.5666 -1.5666 -0.4619 -0.4619 -0.2265 -0.2265 0.0941 0.0941 0.2477 0.2477 0.3563 0.3563 0.4317 0.4317 0.9038 0.9038 1.5364 1.5364 2.2132 2.2132 3.4605 3.4605 3.6426 3.6426 3.9553 3.9553 4.6186 4.6186 8.0656 8.0656 8.2292 8.2292 9.7704 9.7704 10.8364 10.8364 k =-0.1543 0.2604 0.3026 ( 4852 PWs) bands (ev): -9.3482 -9.3482 -8.9275 -8.9275 -2.5594 -2.5594 -1.9009 -1.9009 -1.6717 -1.6717 -1.5656 -1.5656 -0.4590 -0.4590 -0.2244 -0.2244 0.1035 0.1035 0.2561 0.2561 0.3580 0.3580 0.4305 0.4305 0.9372 0.9372 1.5528 1.5528 2.1848 2.1848 3.4280 3.4280 3.6341 3.6341 3.9183 3.9183 4.5729 4.5729 8.0780 8.0780 8.2652 8.2652 9.8047 9.8047 10.9260 10.9260 k =-0.1470 0.2480 0.2882 ( 4872 PWs) bands (ev): -9.3571 -9.3571 -8.9224 -8.9224 -2.5607 -2.5607 -1.8971 -1.8971 -1.6696 -1.6696 -1.5646 -1.5646 -0.4560 -0.4560 -0.2221 -0.2221 0.1128 0.1128 0.2645 0.2645 0.3596 0.3596 0.4296 0.4296 0.9730 0.9730 1.5707 1.5707 2.1571 2.1571 3.3952 3.3952 3.6235 3.6235 3.8809 3.8809 4.5231 4.5231 8.0724 8.0724 8.3274 8.3274 9.8434 9.8434 11.0145 11.0145 k =-0.1396 0.2356 0.2738 ( 4862 PWs) bands (ev): -9.3657 -9.3657 -8.9177 -8.9177 -2.5620 -2.5620 -1.8934 -1.8934 -1.6675 -1.6675 -1.5635 -1.5635 -0.4532 -0.4532 -0.2198 -0.2198 0.1219 0.1219 0.2728 0.2728 0.3611 0.3611 0.4289 0.4289 1.0111 1.0111 1.5901 1.5901 2.1303 2.1303 3.3623 3.3623 3.6106 3.6106 3.8434 3.8434 4.4699 4.4699 8.0585 8.0585 8.4055 8.4055 9.8863 9.8863 11.1011 11.1011 k =-0.1323 0.2232 0.2594 ( 4858 PWs) bands (ev): -9.3742 -9.3742 -8.9132 -8.9132 -2.5632 -2.5632 -1.8897 -1.8897 -1.6654 -1.6654 -1.5624 -1.5624 -0.4505 -0.4505 -0.2174 -0.2174 0.1307 0.1307 0.2811 0.2811 0.3626 0.3626 0.4284 0.4284 1.0513 1.0513 1.6109 1.6109 2.1044 2.1044 3.3293 3.3293 3.5958 3.5958 3.8060 3.8060 4.4137 4.4137 8.0417 8.0417 8.4935 8.4935 9.9330 9.9330 11.1851 11.1851 k =-0.1249 0.2108 0.2450 ( 4862 PWs) bands (ev): -9.3823 -9.3823 -8.9091 -8.9091 -2.5644 -2.5644 -1.8862 -1.8862 -1.6634 -1.6634 -1.5613 -1.5613 -0.4478 -0.4478 -0.2149 -0.2149 0.1392 0.1392 0.2891 0.2891 0.3640 0.3640 0.4281 0.4281 1.0935 1.0935 1.6331 1.6331 2.0797 2.0797 3.2963 3.2963 3.5790 3.5790 3.7690 3.7690 4.3552 4.3552 8.0239 8.0239 8.5887 8.5887 9.9832 9.9832 11.2657 11.2657 k =-0.1176 0.1984 0.2306 ( 4866 PWs) bands (ev): -9.3902 -9.3902 -8.9052 -8.9052 -2.5656 -2.5656 -1.8827 -1.8827 -1.6614 -1.6614 -1.5601 -1.5601 -0.4453 -0.4453 -0.2124 -0.2124 0.1473 0.1473 0.2970 0.2970 0.3653 0.3653 0.4279 0.4279 1.1374 1.1374 1.6565 1.6565 2.0563 2.0563 3.2635 3.2635 3.5603 3.5603 3.7328 3.7328 4.2951 4.2951 8.0061 8.0061 8.6894 8.6894 10.0365 10.0365 11.3420 11.3420 k =-0.1102 0.1860 0.2162 ( 4862 PWs) bands (ev): -9.3978 -9.3978 -8.9016 -8.9016 -2.5667 -2.5667 -1.8794 -1.8794 -1.6595 -1.6595 -1.5590 -1.5590 -0.4429 -0.4429 -0.2100 -0.2100 0.1550 0.1550 0.3046 0.3046 0.3667 0.3667 0.4279 0.4279 1.1828 1.1828 1.6810 1.6810 2.0342 2.0342 3.2307 3.2307 3.5399 3.5399 3.6977 3.6977 4.2339 4.2339 7.9887 7.9887 8.7944 8.7944 10.0927 10.0927 11.4131 11.4131 k =-0.1029 0.1736 0.2018 ( 4862 PWs) bands (ev): -9.4050 -9.4050 -8.8983 -8.8983 -2.5678 -2.5678 -1.8763 -1.8763 -1.6576 -1.6576 -1.5580 -1.5580 -0.4406 -0.4406 -0.2075 -0.2075 0.1623 0.1623 0.3119 0.3119 0.3679 0.3679 0.4281 0.4281 1.2292 1.2292 1.7065 1.7065 2.0137 2.0137 3.1983 3.1983 3.5179 3.5179 3.6638 3.6638 4.1723 4.1723 7.9721 7.9721 8.9027 8.9027 10.1513 10.1513 11.4781 11.4781 k =-0.0955 0.1612 0.1874 ( 4866 PWs) bands (ev): -9.4118 -9.4118 -8.8953 -8.8953 -2.5688 -2.5688 -1.8733 -1.8733 -1.6558 -1.6558 -1.5569 -1.5569 -0.4385 -0.4385 -0.2052 -0.2052 0.1692 0.1692 0.3189 0.3189 0.3692 0.3692 0.4284 0.4284 1.2763 1.2763 1.7328 1.7328 1.9950 1.9950 3.1661 3.1661 3.4946 3.4946 3.6314 3.6314 4.1110 4.1110 7.9562 7.9562 9.0132 9.0132 10.2122 10.2122 11.5360 11.5360 k =-0.0882 0.1488 0.1729 ( 4854 PWs) bands (ev): -9.4182 -9.4182 -8.8925 -8.8925 -2.5698 -2.5698 -1.8704 -1.8704 -1.6541 -1.6541 -1.5559 -1.5559 -0.4365 -0.4365 -0.2029 -0.2029 0.1756 0.1756 0.3255 0.3255 0.3704 0.3704 0.4287 0.4287 1.3236 1.3236 1.7595 1.7595 1.9783 1.9783 3.1343 3.1343 3.4703 3.4703 3.6004 3.6004 4.0507 4.0507 7.9413 7.9413 9.1249 9.1249 10.2749 10.2749 11.5859 11.5859 k =-0.0808 0.1364 0.1585 ( 4852 PWs) bands (ev): -9.4243 -9.4243 -8.8900 -8.8900 -2.5707 -2.5707 -1.8678 -1.8678 -1.6524 -1.6524 -1.5549 -1.5549 -0.4346 -0.4346 -0.2007 -0.2007 0.1815 0.1815 0.3317 0.3317 0.3716 0.3716 0.4291 0.4291 1.3706 1.3706 1.7863 1.7863 1.9639 1.9639 3.1030 3.1030 3.4456 3.4456 3.5706 3.5706 3.9922 3.9922 7.9275 7.9275 9.2368 9.2368 10.3394 10.3394 11.6265 11.6265 k =-0.0735 0.1240 0.1441 ( 4846 PWs) bands (ev): -9.4298 -9.4298 -8.8877 -8.8877 -2.5715 -2.5715 -1.8653 -1.8653 -1.6509 -1.6509 -1.5540 -1.5540 -0.4329 -0.4329 -0.1987 -0.1987 0.1870 0.1870 0.3374 0.3374 0.3727 0.3727 0.4296 0.4296 1.4166 1.4166 1.8127 1.8127 1.9522 1.9522 3.0722 3.0722 3.4209 3.4209 3.5418 3.5418 3.9363 3.9363 7.9146 7.9146 9.3474 9.3474 10.4055 10.4055 11.6568 11.6568 k =-0.0661 0.1116 0.1297 ( 4850 PWs) bands (ev): -9.4349 -9.4349 -8.8856 -8.8856 -2.5723 -2.5723 -1.8631 -1.8631 -1.6496 -1.6496 -1.5532 -1.5532 -0.4313 -0.4313 -0.1968 -0.1968 0.1919 0.1919 0.3427 0.3427 0.3738 0.3738 0.4300 0.4300 1.4608 1.4608 1.8379 1.8379 1.9439 1.9439 3.0423 3.0423 3.3971 3.3971 3.5136 3.5136 3.8839 3.8839 7.9029 7.9029 9.4555 9.4555 10.4732 10.4732 11.6753 11.6753 k =-0.0588 0.0992 0.1153 ( 4852 PWs) bands (ev): -9.4396 -9.4396 -8.8838 -8.8838 -2.5730 -2.5730 -1.8610 -1.8610 -1.6483 -1.6483 -1.5525 -1.5525 -0.4299 -0.4299 -0.1950 -0.1950 0.1963 0.1963 0.3475 0.3475 0.3749 0.3749 0.4304 0.4304 1.5024 1.5024 1.8608 1.8608 1.9400 1.9400 3.0135 3.0135 3.3745 3.3745 3.4858 3.4858 3.8359 3.8359 7.8922 7.8922 9.5594 9.5594 10.5424 10.5424 11.6804 11.6804 k =-0.0514 0.0868 0.1009 ( 4856 PWs) bands (ev): -9.4437 -9.4437 -8.8823 -8.8823 -2.5736 -2.5736 -1.8592 -1.8592 -1.6472 -1.6472 -1.5518 -1.5518 -0.4287 -0.4287 -0.1934 -0.1934 0.2002 0.2002 0.3519 0.3519 0.3758 0.3758 0.4308 0.4308 1.5403 1.5403 1.8800 1.8800 1.9418 1.9418 2.9862 2.9862 3.3539 3.3539 3.4582 3.4582 3.7930 3.7930 7.8828 7.8828 9.6572 9.6572 10.6134 10.6134 11.6711 11.6711 k =-0.0441 0.0744 0.0865 ( 4855 PWs) bands (ev): -9.4473 -9.4473 -8.8809 -8.8809 -2.5742 -2.5742 -1.8576 -1.8576 -1.6462 -1.6462 -1.5512 -1.5512 -0.4276 -0.4276 -0.1921 -0.1921 0.2036 0.2036 0.3557 0.3557 0.3766 0.3766 0.4312 0.4312 1.5737 1.5737 1.8943 1.8943 1.9498 1.9498 2.9607 2.9607 3.3355 3.3355 3.4310 3.4310 3.7559 3.7559 7.8745 7.8745 9.7471 9.7471 10.6861 10.6861 11.6476 11.6476 k =-0.0367 0.0620 0.0721 ( 4855 PWs) bands (ev): -9.4504 -9.4504 -8.8798 -8.8798 -2.5746 -2.5746 -1.8563 -1.8563 -1.6453 -1.6453 -1.5507 -1.5507 -0.4266 -0.4266 -0.1909 -0.1909 0.2065 0.2065 0.3590 0.3590 0.3773 0.3773 0.4315 0.4315 1.6017 1.6017 1.9051 1.9051 1.9621 1.9621 2.9376 2.9376 3.3199 3.3199 3.4048 3.4048 3.7249 3.7249 7.8675 7.8675 9.8270 9.8270 10.7604 10.7604 11.6115 11.6115 k =-0.0294 0.0496 0.0576 ( 4855 PWs) bands (ev): -9.4529 -9.4529 -8.8789 -8.8789 -2.5750 -2.5750 -1.8552 -1.8552 -1.6446 -1.6446 -1.5503 -1.5503 -0.4259 -0.4259 -0.1899 -0.1899 0.2088 0.2088 0.3618 0.3618 0.3779 0.3779 0.4318 0.4318 1.6239 1.6239 1.9145 1.9145 1.9754 1.9754 2.9176 2.9176 3.3073 3.3073 3.3804 3.3804 3.7001 3.7001 7.8617 7.8617 9.8950 9.8950 10.8353 10.8353 11.5656 11.5656 k =-0.0220 0.0372 0.0432 ( 4851 PWs) bands (ev): -9.4549 -9.4549 -8.8781 -8.8781 -2.5753 -2.5753 -1.8543 -1.8543 -1.6441 -1.6441 -1.5499 -1.5499 -0.4253 -0.4253 -0.1891 -0.1891 0.2106 0.2106 0.3641 0.3641 0.3783 0.3783 0.4320 0.4320 1.6404 1.6404 1.9234 1.9234 1.9871 1.9871 2.9012 2.9012 3.2979 3.2979 3.3591 3.3591 3.6812 3.6812 7.8572 7.8572 9.9495 9.9495 10.9088 10.9088 11.5136 11.5136 k =-0.0147 0.0248 0.0288 ( 4855 PWs) bands (ev): -9.4563 -9.4563 -8.8776 -8.8776 -2.5755 -2.5755 -1.8537 -1.8537 -1.6437 -1.6437 -1.5497 -1.5497 -0.4249 -0.4249 -0.1885 -0.1885 0.2119 0.2119 0.3658 0.3658 0.3785 0.3785 0.4321 0.4321 1.6515 1.6515 1.9312 1.9312 1.9960 1.9960 2.8889 2.8889 3.2917 3.2917 3.3421 3.3421 3.6679 3.6679 7.8540 7.8540 9.9893 9.9893 10.9764 10.9764 11.4608 11.4608 k =-0.0073 0.0124 0.0144 ( 4853 PWs) bands (ev): -9.4571 -9.4571 -8.8773 -8.8773 -2.5757 -2.5757 -1.8533 -1.8533 -1.6434 -1.6434 -1.5496 -1.5496 -0.4246 -0.4246 -0.1882 -0.1882 0.2127 0.2127 0.3668 0.3668 0.3786 0.3786 0.4322 0.4322 1.6578 1.6578 1.9366 1.9366 2.0014 2.0014 2.8814 2.8814 3.2885 3.2885 3.3310 3.3310 3.6601 3.6601 7.8520 7.8520 10.0135 10.0135 11.0287 11.0287 11.4174 11.4174 k = 0.0000 0.0000 0.0000 ( 4851 PWs) bands (ev): -9.4574 -9.4574 -8.8772 -8.8772 -2.5757 -2.5757 -1.8532 -1.8532 -1.6434 -1.6434 -1.5495 -1.5495 -0.4245 -0.4245 -0.1881 -0.1881 0.2130 0.2130 0.3672 0.3672 0.3786 0.3786 0.4322 0.4322 1.6598 1.6598 1.9386 1.9386 2.0033 2.0033 2.8789 2.8789 3.2875 3.2875 3.3271 3.3271 3.6576 3.6576 7.8514 7.8514 10.0216 10.0216 11.0495 11.0495 11.3994 11.3994 k = 0.0000 0.0000 0.0000 ( 4851 PWs) bands (ev): -9.4574 -9.4574 -8.8772 -8.8772 -2.5757 -2.5757 -1.8532 -1.8532 -1.6434 -1.6434 -1.5495 -1.5495 -0.4245 -0.4245 -0.1881 -0.1881 0.2130 0.2130 0.3672 0.3672 0.3786 0.3786 0.4322 0.4322 1.6598 1.6598 1.9386 1.9386 2.0033 2.0033 2.8789 2.8789 3.2875 3.2875 3.3271 3.3271 3.6576 3.6576 7.8514 7.8514 10.0216 10.0216 11.0495 11.0495 11.3994 11.3994 k = 0.0172 0.0102 0.0000 ( 4851 PWs) bands (ev): -9.4570 -9.4570 -8.8777 -8.8777 -2.5749 -2.5749 -1.8536 -1.8536 -1.6435 -1.6435 -1.5494 -1.5494 -0.4239 -0.4239 -0.1884 -0.1884 0.2130 0.2130 0.3615 0.3615 0.3794 0.3794 0.4323 0.4323 1.6602 1.6602 1.8791 1.8791 2.0720 2.0720 2.8768 2.8768 3.2852 3.2852 3.3288 3.3288 3.6592 3.6592 7.8416 7.8416 10.0241 10.0241 11.0525 11.0525 11.4061 11.4061 k = 0.0345 0.0204 0.0000 ( 4847 PWs) bands (ev): -9.4556 -9.4556 -8.8791 -8.8791 -2.5725 -2.5725 -1.8549 -1.8549 -1.6439 -1.6439 -1.5492 -1.5492 -0.4221 -0.4221 -0.1893 -0.1893 0.2130 0.2130 0.3448 0.3448 0.3815 0.3815 0.4324 0.4324 1.6604 1.6604 1.8066 1.8066 2.1732 2.1732 2.8708 2.8708 3.2785 3.2785 3.3340 3.3340 3.6639 3.6639 7.8128 7.8128 10.0316 10.0316 11.0615 11.0615 11.4256 11.4256 k = 0.0517 0.0307 0.0000 ( 4847 PWs) bands (ev): -9.4534 -9.4534 -8.8815 -8.8815 -2.5685 -2.5685 -1.8570 -1.8570 -1.6446 -1.6446 -1.5488 -1.5488 -0.4190 -0.4190 -0.1908 -0.1908 0.2130 0.2130 0.3180 0.3180 0.3850 0.3850 0.4327 0.4327 1.6556 1.6556 1.7480 1.7480 2.2832 2.2832 2.8612 2.8612 3.2676 3.2676 3.3424 3.3424 3.6714 3.6714 7.7662 7.7662 10.0442 10.0442 11.0765 11.0765 11.4564 11.4564 k = 0.0690 0.0409 0.0000 ( 4847 PWs) bands (ev): -9.4504 -9.4504 -8.8848 -8.8848 -2.5632 -2.5632 -1.8600 -1.8600 -1.6456 -1.6456 -1.5482 -1.5482 -0.4148 -0.4148 -0.1929 -0.1929 0.2130 0.2130 0.2825 0.2825 0.3898 0.3898 0.4332 0.4332 1.6320 1.6320 1.7180 1.7180 2.3996 2.3996 2.8485 2.8485 3.2531 3.2531 3.3540 3.3540 3.6813 3.6813 7.7037 7.7037 10.0618 10.0618 11.0972 11.0972 11.4961 11.4961 k = 0.0862 0.0511 0.0000 ( 4847 PWs) bands (ev): -9.4464 -9.4464 -8.8891 -8.8891 -2.5567 -2.5567 -1.8638 -1.8638 -1.6468 -1.6468 -1.5475 -1.5475 -0.4094 -0.4094 -0.1954 -0.1954 0.2130 0.2130 0.2401 0.2401 0.3958 0.3958 0.4339 0.4339 1.5901 1.5901 1.7156 1.7156 2.5199 2.5199 2.8336 2.8336 3.2355 3.2355 3.3685 3.3685 3.6930 3.6930 7.6276 7.6276 10.0843 10.0843 11.1238 11.1238 11.5414 11.5414 k = 0.1034 0.0613 0.0000 ( 4839 PWs) bands (ev): -9.4417 -9.4417 -8.8941 -8.8941 -2.5491 -2.5491 -1.8684 -1.8684 -1.6482 -1.6482 -1.5467 -1.5467 -0.4030 -0.4030 -0.1984 -0.1984 0.1926 0.1926 0.2129 0.2129 0.4026 0.4026 0.4351 0.4351 1.5454 1.5454 1.7242 1.7242 2.6404 2.6404 2.8193 2.8193 3.2152 3.2152 3.3860 3.3860 3.7063 3.7063 7.5406 7.5406 10.1118 10.1118 11.1560 11.1560 11.5892 11.5892 k = 0.1207 0.0715 0.0000 ( 4819 PWs) bands (ev): -9.4361 -9.4361 -8.9000 -8.9000 -2.5407 -2.5407 -1.8739 -1.8739 -1.6498 -1.6498 -1.5458 -1.5458 -0.3954 -0.3954 -0.2018 -0.2018 0.1420 0.1420 0.2129 0.2129 0.4097 0.4097 0.4371 0.4371 1.5034 1.5034 1.7376 1.7376 2.7395 2.7395 2.8254 2.8254 3.1927 3.1927 3.4071 3.4071 3.7206 3.7206 7.4455 7.4455 10.1441 10.1441 11.1936 11.1936 11.6357 11.6357 k = 0.1379 0.0817 0.0000 ( 4823 PWs) bands (ev): -9.4298 -9.4298 -8.9067 -8.9067 -2.5319 -2.5319 -1.8801 -1.8801 -1.6515 -1.6515 -1.5449 -1.5449 -0.3869 -0.3869 -0.2055 -0.2055 0.0902 0.0902 0.2129 0.2129 0.4164 0.4164 0.4407 0.4407 1.4646 1.4646 1.7540 1.7540 2.7520 2.7520 2.9147 2.9147 3.1684 3.1684 3.4328 3.4328 3.7357 3.7357 7.3450 7.3450 10.1808 10.1808 11.2365 11.2365 11.6774 11.6774 k = 0.1552 0.0920 0.0000 ( 4815 PWs) bands (ev): -9.4228 -9.4228 -8.9142 -8.9142 -2.5229 -2.5229 -1.8870 -1.8870 -1.6534 -1.6534 -1.5438 -1.5438 -0.3776 -0.3776 -0.2095 -0.2095 0.0388 0.0388 0.2128 0.2128 0.4214 0.4214 0.4470 0.4470 1.4288 1.4288 1.7729 1.7729 2.7334 2.7334 3.0282 3.0282 3.1428 3.1428 3.4652 3.4652 3.7513 3.7513 7.2420 7.2420 10.2218 10.2218 11.2843 11.2843 11.7108 11.7108 k = 0.1724 0.1022 0.0000 ( 4839 PWs) bands (ev): -9.4151 -9.4151 -8.9223 -8.9223 -2.5140 -2.5140 -1.8946 -1.8946 -1.6555 -1.6555 -1.5428 -1.5428 -0.3675 -0.3675 -0.2136 -0.2136 -0.0108 -0.0108 0.2127 0.2127 0.4246 0.4246 0.4560 0.4560 1.3954 1.3954 1.7939 1.7939 2.7100 2.7100 3.1160 3.1160 3.1343 3.1343 3.5082 3.5082 3.7672 3.7672 7.1391 7.1391 10.2667 10.2667 11.3370 11.3370 11.6946 11.6946 k = 0.1897 0.1124 0.0000 ( 4852 PWs) bands (ev): -9.4067 -9.4067 -8.9310 -8.9310 -2.5057 -2.5057 -1.9027 -1.9027 -1.6575 -1.6575 -1.5417 -1.5417 -0.3569 -0.3569 -0.2179 -0.2179 -0.0572 -0.0572 0.2126 0.2126 0.4264 0.4264 0.4670 0.4670 1.3641 1.3641 1.8168 1.8168 2.6848 2.6848 3.0885 3.0885 3.2236 3.2236 3.5665 3.5665 3.7832 3.7832 7.0392 7.0392 10.3150 10.3150 11.3940 11.3940 11.6623 11.6623 k = 0.2069 0.1226 0.0000 ( 4844 PWs) bands (ev): -9.3977 -9.3977 -8.9402 -8.9402 -2.4982 -2.4982 -1.9112 -1.9112 -1.6597 -1.6597 -1.5406 -1.5406 -0.3461 -0.3461 -0.2223 -0.2223 -0.0993 -0.0993 0.2124 0.2124 0.4276 0.4276 0.4793 0.4793 1.3344 1.3344 1.8415 1.8415 2.6589 2.6589 3.0604 3.0604 3.2913 3.2913 3.6421 3.6421 3.7991 3.7991 6.9453 6.9453 10.3662 10.3662 11.4552 11.4552 11.6307 11.6307 k = 0.2241 0.1328 0.0000 ( 4852 PWs) bands (ev): -9.3882 -9.3882 -8.9500 -8.9500 -2.4919 -2.4919 -1.9200 -1.9200 -1.6618 -1.6618 -1.5395 -1.5395 -0.3355 -0.3355 -0.2266 -0.2266 -0.1361 -0.1361 0.2123 0.2123 0.4284 0.4284 0.4925 0.4925 1.3060 1.3060 1.8680 1.8680 2.6325 2.6325 3.0321 3.0321 3.3397 3.3397 3.7300 3.7300 3.8148 3.8148 6.8602 6.8602 10.4197 10.4197 11.5201 11.5201 11.6003 11.6003 k = 0.2414 0.1431 0.0000 ( 4856 PWs) bands (ev): -9.3783 -9.3783 -8.9602 -8.9602 -2.4870 -2.4870 -1.9288 -1.9288 -1.6640 -1.6640 -1.5385 -1.5385 -0.3260 -0.3260 -0.2309 -0.2309 -0.1664 -0.1664 0.2121 0.2121 0.4290 0.4290 0.5061 0.5061 1.2786 1.2786 1.8961 1.8961 2.6062 2.6062 3.0037 3.0037 3.3746 3.3746 3.8217 3.8217 3.8303 3.8303 6.7871 6.7871 10.4746 10.4746 11.5709 11.5709 11.5887 11.5887 k = 0.2586 0.1533 0.0000 ( 4848 PWs) bands (ev): -9.3679 -9.3679 -8.9708 -8.9708 -2.4837 -2.4837 -1.9375 -1.9375 -1.6661 -1.6661 -1.5375 -1.5375 -0.3188 -0.3188 -0.2351 -0.2351 -0.1888 -0.1888 0.2119 0.2119 0.4295 0.4295 0.5201 0.5201 1.2522 1.2522 1.9256 1.9256 2.5801 2.5801 2.9757 2.9757 3.4010 3.4010 3.8454 3.8454 3.9094 3.9094 6.7290 6.7290 10.5300 10.5300 11.5434 11.5434 11.6020 11.6020 k = 0.2759 0.1635 0.0000 ( 4844 PWs) bands (ev): -9.3571 -9.3571 -8.9817 -8.9817 -2.4822 -2.4822 -1.9459 -1.9459 -1.6682 -1.6682 -1.5365 -1.5365 -0.3156 -0.3156 -0.2392 -0.2392 -0.2018 -0.2018 0.2118 0.2118 0.4299 0.4299 0.5341 0.5341 1.2265 1.2265 1.9565 1.9565 2.5546 2.5546 2.9481 2.9481 3.4218 3.4218 3.8599 3.8599 3.9874 3.9874 6.6890 6.6890 10.5841 10.5841 11.5174 11.5174 11.5258 11.5258 k = 0.2931 0.1737 0.0000 ( 4848 PWs) bands (ev): -9.3461 -9.3461 -8.9927 -8.9927 -2.4825 -2.4825 -1.9538 -1.9538 -1.6702 -1.6702 -1.5355 -1.5355 -0.3169 -0.3169 -0.2432 -0.2432 -0.2051 -0.2051 0.2116 0.2116 0.4302 0.4302 0.5480 0.5480 1.2016 1.2016 1.9886 1.9886 2.5298 2.5298 2.9213 2.9213 3.4387 3.4387 3.8738 3.8738 4.0519 4.0519 6.6693 6.6693 10.6348 10.6348 11.4377 11.4377 11.4930 11.4930 k = 0.3103 0.1839 0.0000 ( 4852 PWs) bands (ev): -9.3349 -9.3349 -9.0040 -9.0040 -2.4845 -2.4845 -1.9610 -1.9610 -1.6722 -1.6722 -1.5346 -1.5346 -0.3215 -0.3215 -0.2469 -0.2469 -0.2004 -0.2004 0.2114 0.2114 0.4305 0.4305 0.5617 0.5617 1.1776 1.1776 2.0216 2.0216 2.5062 2.5062 2.8955 2.8955 3.4525 3.4525 3.8870 3.8870 4.1003 4.1003 6.6713 6.6713 10.6778 10.6778 11.3436 11.3436 11.4703 11.4703 k = 0.3276 0.1941 0.0000 ( 4856 PWs) bands (ev): -9.3235 -9.3235 -9.0153 -9.0153 -2.4882 -2.4882 -1.9674 -1.9674 -1.6740 -1.6740 -1.5338 -1.5338 -0.3271 -0.3271 -0.2503 -0.2503 -0.1905 -0.1905 0.2112 0.2112 0.4308 0.4308 0.5749 0.5749 1.1544 1.1544 2.0551 2.0551 2.4839 2.4839 2.8709 2.8709 3.4638 3.4638 3.8994 3.8994 4.1322 4.1322 6.6952 6.6952 10.7059 10.7059 11.2529 11.2529 11.4495 11.4495 k = 0.3448 0.2044 0.0000 ( 4852 PWs) bands (ev): -9.3122 -9.3122 -9.0266 -9.0266 -2.4930 -2.4930 -1.9731 -1.9731 -1.6757 -1.6757 -1.5331 -1.5331 -0.3321 -0.3321 -0.2535 -0.2535 -0.1778 -0.1778 0.2111 0.2111 0.4310 0.4310 0.5875 0.5875 1.1322 1.1322 2.0889 2.0889 2.4631 2.4631 2.8477 2.8477 3.4726 3.4726 3.9110 3.9110 4.1482 4.1482 6.7394 6.7394 10.7063 10.7063 11.1806 11.1806 11.4305 11.4305 k = 0.3621 0.2146 0.0000 ( 4852 PWs) bands (ev): -9.3009 -9.3009 -9.0378 -9.0378 -2.4989 -2.4989 -1.9779 -1.9779 -1.6773 -1.6773 -1.5324 -1.5324 -0.3359 -0.3359 -0.2565 -0.2565 -0.1637 -0.1637 0.2109 0.2109 0.4312 0.4312 0.5993 0.5993 1.1113 1.1113 2.1223 2.1223 2.4441 2.4441 2.8263 2.8263 3.4791 3.4791 3.9215 3.9215 4.1507 4.1507 6.8009 6.8009 10.6658 10.6658 11.1423 11.1423 11.4135 11.4135 k = 0.3793 0.2248 0.0000 ( 4836 PWs) bands (ev): -9.2899 -9.2899 -9.0487 -9.0487 -2.5053 -2.5053 -1.9820 -1.9820 -1.6787 -1.6787 -1.5318 -1.5318 -0.3383 -0.3383 -0.2591 -0.2591 -0.1492 -0.1492 0.2108 0.2108 0.4314 0.4314 0.6102 0.6102 1.0918 1.0918 2.1547 2.1547 2.4272 2.4272 2.8068 2.8068 3.4834 3.4834 3.9311 3.9311 4.1426 4.1426 6.8756 6.8756 10.5865 10.5865 11.1387 11.1387 11.3983 11.3983 k = 0.3966 0.2350 0.0000 ( 4836 PWs) bands (ev): -9.2793 -9.2793 -9.0592 -9.0592 -2.5118 -2.5118 -1.9853 -1.9853 -1.6799 -1.6799 -1.5312 -1.5312 -0.3396 -0.3396 -0.2614 -0.2614 -0.1350 -0.1350 0.2106 0.2106 0.4316 0.4316 0.6199 0.6199 1.0740 1.0740 2.1853 2.1853 2.4126 2.4126 2.7894 2.7894 3.4857 3.4857 3.9395 3.9395 4.1274 4.1274 6.9585 6.9585 10.4849 10.4849 11.1561 11.1561 11.3852 11.3852 k = 0.4138 0.2452 0.0000 ( 4832 PWs) bands (ev): -9.2693 -9.2693 -9.0690 -9.0690 -2.5182 -2.5182 -1.9880 -1.9880 -1.6810 -1.6810 -1.5308 -1.5308 -0.3400 -0.3400 -0.2634 -0.2634 -0.1218 -0.1218 0.2105 0.2105 0.4317 0.4317 0.6285 0.6285 1.0582 1.0582 2.2130 2.2130 2.4007 2.4007 2.7743 2.7743 3.4861 3.4861 3.9467 3.9467 4.1086 4.1086 7.0441 7.0441 10.3770 10.3770 11.1819 11.1819 11.3740 11.3740 k = 0.4310 0.2555 0.0000 ( 4820 PWs) bands (ev): -9.2602 -9.2602 -9.0780 -9.0780 -2.5239 -2.5239 -1.9901 -1.9901 -1.6819 -1.6819 -1.5304 -1.5304 -0.3398 -0.3398 -0.2650 -0.2650 -0.1102 -0.1102 0.2104 0.2104 0.4318 0.4318 0.6357 0.6357 1.0447 1.0447 2.2369 2.2369 2.3915 2.3915 2.7618 2.7618 3.4851 3.4851 3.9527 3.9527 4.0891 4.0891 7.1264 7.1264 10.2740 10.2740 11.2088 11.2088 11.3649 11.3649 k = 0.4483 0.2657 0.0000 ( 4856 PWs) bands (ev): -9.2524 -9.2524 -9.0857 -9.0857 -2.5287 -2.5287 -1.9917 -1.9917 -1.6826 -1.6826 -1.5301 -1.5301 -0.3393 -0.3393 -0.2663 -0.2663 -0.1005 -0.1005 0.2103 0.2103 0.4319 0.4319 0.6413 0.6413 1.0338 1.0338 2.2558 2.2558 2.3854 2.3854 2.7518 2.7518 3.4832 3.4832 3.9574 3.9574 4.0716 4.0716 7.1994 7.1994 10.1840 10.1840 11.2326 11.2326 11.3577 11.3577 k = 0.4655 0.2759 0.0000 ( 4852 PWs) bands (ev): -9.2463 -9.2463 -9.0917 -9.0917 -2.5323 -2.5323 -1.9927 -1.9927 -1.6831 -1.6831 -1.5299 -1.5299 -0.3388 -0.3388 -0.2672 -0.2672 -0.0933 -0.0933 0.2103 0.2103 0.4320 0.4320 0.6455 0.6455 1.0258 1.0258 2.2692 2.2692 2.3819 2.3819 2.7446 2.7446 3.4812 3.4812 3.9608 3.9608 4.0578 4.0578 7.2571 7.2571 10.1139 10.1139 11.2509 11.2509 11.3526 11.3526 k = 0.4828 0.2861 0.0000 ( 4868 PWs) bands (ev): -9.2424 -9.2424 -9.0955 -9.0955 -2.5346 -2.5346 -1.9933 -1.9933 -1.6834 -1.6834 -1.5298 -1.5298 -0.3385 -0.3385 -0.2678 -0.2678 -0.0888 -0.0888 0.2102 0.2102 0.4320 0.4320 0.6480 0.6480 1.0209 1.0209 2.2770 2.2770 2.3805 2.3805 2.7403 2.7403 3.4796 3.4796 3.9628 3.9628 4.0490 4.0490 7.2942 7.2942 10.0694 10.0694 11.2625 11.2625 11.3495 11.3495 k = 0.5000 0.2963 0.0000 ( 4868 PWs) bands (ev): -9.2411 -9.2411 -9.0969 -9.0969 -2.5354 -2.5354 -1.9936 -1.9936 -1.6835 -1.6835 -1.5297 -1.5297 -0.3383 -0.3383 -0.2679 -0.2679 -0.0873 -0.0873 0.2102 0.2102 0.4320 0.4320 0.6488 0.6488 1.0192 1.0192 2.2795 2.2795 2.3802 2.3802 2.7388 2.7388 3.4790 3.4790 3.9635 3.9635 4.0460 4.0460 7.3070 7.3070 10.0540 10.0540 11.2664 11.2664 11.3485 11.3485 k = 0.5000 0.2963 0.0000 ( 4868 PWs) bands (ev): -9.2411 -9.2411 -9.0969 -9.0969 -2.5354 -2.5354 -1.9936 -1.9936 -1.6835 -1.6835 -1.5297 -1.5297 -0.3383 -0.3383 -0.2679 -0.2679 -0.0873 -0.0873 0.2102 0.2102 0.4320 0.4320 0.6488 0.6488 1.0192 1.0192 2.2795 2.2795 2.3802 2.3802 2.7388 2.7388 3.4790 3.4790 3.9635 3.9635 4.0460 4.0460 7.3070 7.3070 10.0540 10.0540 11.2664 11.2664 11.3485 11.3485 k = 0.4926 0.3087 0.0144 ( 4872 PWs) bands (ev): -9.2408 -9.2408 -9.0970 -9.0970 -2.5354 -2.5354 -1.9935 -1.9935 -1.6836 -1.6836 -1.5298 -1.5298 -0.3390 -0.3390 -0.2675 -0.2675 -0.0871 -0.0871 0.2100 0.2100 0.4318 0.4318 0.6486 0.6486 1.0177 1.0177 2.2771 2.2771 2.3815 2.3815 2.7400 2.7400 3.4810 3.4810 3.9648 3.9648 4.0463 4.0463 7.3087 7.3087 10.0547 10.0547 11.2334 11.2334 11.3767 11.3767 k = 0.4853 0.3212 0.0289 ( 4870 PWs) bands (ev): -9.2400 -9.2400 -9.0972 -9.0972 -2.5354 -2.5354 -1.9935 -1.9935 -1.6837 -1.6837 -1.5300 -1.5300 -0.3411 -0.3411 -0.2662 -0.2662 -0.0867 -0.0867 0.2092 0.2092 0.4313 0.4313 0.6480 0.6480 1.0131 1.0131 2.2696 2.2696 2.3856 2.3856 2.7435 2.7435 3.4869 3.4869 3.9688 3.9688 4.0474 4.0474 7.3138 7.3138 10.0568 10.0568 11.1732 11.1732 11.4223 11.4223 k = 0.4779 0.3336 0.0433 ( 4854 PWs) bands (ev): -9.2386 -9.2386 -9.0976 -9.0976 -2.5354 -2.5354 -1.9934 -1.9934 -1.6839 -1.6839 -1.5303 -1.5303 -0.3445 -0.3445 -0.2642 -0.2642 -0.0860 -0.0860 0.2080 0.2080 0.4304 0.4304 0.6469 0.6469 1.0057 1.0057 2.2569 2.2569 2.3930 2.3930 2.7493 2.7493 3.4965 3.4965 3.9752 3.9752 4.0493 4.0493 7.3223 7.3223 10.0603 10.0603 11.1040 11.1040 11.4668 11.4668 k = 0.4706 0.3460 0.0577 ( 4846 PWs) bands (ev): -9.2367 -9.2367 -9.0982 -9.0982 -2.5353 -2.5353 -1.9932 -1.9932 -1.6842 -1.6842 -1.5307 -1.5307 -0.3488 -0.3488 -0.2617 -0.2617 -0.0851 -0.0851 0.2062 0.2062 0.4292 0.4292 0.6454 0.6454 0.9956 0.9956 2.2388 2.2388 2.4041 2.4041 2.7572 2.7572 3.5093 3.5093 3.9838 3.9838 4.0521 4.0521 7.3342 7.3342 10.0650 10.0650 11.0283 11.0283 11.5070 11.5070 k = 0.4632 0.3584 0.0722 ( 4840 PWs) bands (ev): -9.2343 -9.2343 -9.0990 -9.0990 -2.5353 -2.5353 -1.9930 -1.9930 -1.6845 -1.6845 -1.5313 -1.5313 -0.3539 -0.3539 -0.2588 -0.2588 -0.0839 -0.0839 0.2040 0.2040 0.4276 0.4276 0.6435 0.6435 0.9831 0.9831 2.2158 2.2158 2.4188 2.4188 2.7671 2.7671 3.5248 3.5248 3.9943 3.9943 4.0563 4.0563 7.3494 7.3494 10.0708 10.0708 10.9467 10.9467 11.5411 11.5411 k = 0.4558 0.3708 0.0866 ( 4844 PWs) bands (ev): -9.2314 -9.2314 -9.0999 -9.0999 -2.5354 -2.5354 -1.9927 -1.9927 -1.6849 -1.6849 -1.5320 -1.5320 -0.3597 -0.3597 -0.2559 -0.2559 -0.0824 -0.0824 0.2013 0.2013 0.4257 0.4257 0.6411 0.6411 0.9685 0.9685 2.1885 2.1885 2.4368 2.4368 2.7789 2.7789 3.5426 3.5426 4.0058 4.0058 4.0624 4.0624 7.3680 7.3680 10.0776 10.0776 10.8597 10.8597 11.5666 11.5666 k = 0.4485 0.3833 0.1011 ( 4852 PWs) bands (ev): -9.2279 -9.2279 -9.1010 -9.1010 -2.5354 -2.5354 -1.9925 -1.9925 -1.6854 -1.6854 -1.5328 -1.5328 -0.3660 -0.3660 -0.2529 -0.2529 -0.0807 -0.0807 0.1982 0.1982 0.4235 0.4235 0.6383 0.6383 0.9522 0.9522 2.1576 2.1576 2.4578 2.4578 2.7923 2.7923 3.5622 3.5622 4.0175 4.0175 4.0710 4.0710 7.3899 7.3899 10.0851 10.0851 10.7677 10.7677 11.5804 11.5804 k = 0.4411 0.3957 0.1155 ( 4844 PWs) bands (ev): -9.2239 -9.2239 -9.1023 -9.1023 -2.5354 -2.5354 -1.9921 -1.9921 -1.6860 -1.6860 -1.5337 -1.5337 -0.3727 -0.3727 -0.2500 -0.2500 -0.0787 -0.0787 0.1948 0.1948 0.4210 0.4210 0.6351 0.6351 0.9346 0.9346 2.1240 2.1240 2.4812 2.4812 2.8072 2.8072 3.5831 3.5831 4.0283 4.0283 4.0830 4.0830 7.4150 7.4150 10.0928 10.0928 10.6716 10.6716 11.5791 11.5791 k = 0.4338 0.4081 0.1299 ( 4848 PWs) bands (ev): -9.2195 -9.2195 -9.1039 -9.1039 -2.5354 -2.5354 -1.9917 -1.9917 -1.6866 -1.6866 -1.5348 -1.5348 -0.3797 -0.3797 -0.2472 -0.2472 -0.0765 -0.0765 0.1910 0.1910 0.4183 0.4183 0.6315 0.6315 0.9159 0.9159 2.0882 2.0882 2.5067 2.5067 2.8232 2.8232 3.6051 3.6051 4.0380 4.0380 4.0986 4.0986 7.4433 7.4433 10.0998 10.0998 10.5725 10.5725 11.5604 11.5604 k = 0.4264 0.4205 0.1444 ( 4842 PWs) bands (ev): -9.2146 -9.2146 -9.1056 -9.1056 -2.5354 -2.5354 -1.9912 -1.9912 -1.6873 -1.6873 -1.5359 -1.5359 -0.3869 -0.3869 -0.2447 -0.2447 -0.0741 -0.0741 0.1869 0.1869 0.4153 0.4153 0.6274 0.6274 0.8966 0.8966 2.0509 2.0509 2.5339 2.5339 2.8403 2.8403 3.6278 3.6278 4.0467 4.0467 4.1172 4.1172 7.4747 7.4747 10.1045 10.1045 10.4724 10.4724 11.5241 11.5241 k = 0.4190 0.4329 0.1588 ( 4844 PWs) bands (ev): -9.2092 -9.2092 -9.1075 -9.1075 -2.5355 -2.5355 -1.9907 -1.9907 -1.6880 -1.6880 -1.5372 -1.5372 -0.3943 -0.3943 -0.2423 -0.2423 -0.0715 -0.0715 0.1825 0.1825 0.4121 0.4121 0.6230 0.6230 0.8771 0.8771 2.0127 2.0127 2.5622 2.5622 2.8582 2.8582 3.6510 3.6510 4.0550 4.0550 4.1380 4.1380 7.5092 7.5092 10.1027 10.1027 10.3758 10.3758 11.4721 11.4721 k = 0.4117 0.4454 0.1732 ( 4850 PWs) bands (ev): -9.2034 -9.2034 -9.1097 -9.1097 -2.5355 -2.5355 -1.9901 -1.9901 -1.6887 -1.6887 -1.5386 -1.5386 -0.4017 -0.4017 -0.2402 -0.2402 -0.0686 -0.0686 0.1780 0.1780 0.4087 0.4087 0.6180 0.6180 0.8575 0.8575 1.9740 1.9740 2.5911 2.5911 2.8768 2.8768 3.6745 3.6745 4.0636 4.0636 4.1601 4.1601 7.5466 7.5466 10.0838 10.0838 10.2936 10.2936 11.4077 11.4077 k = 0.4043 0.4578 0.1877 ( 4846 PWs) bands (ev): -9.1972 -9.1972 -9.1121 -9.1121 -2.5355 -2.5355 -1.9894 -1.9894 -1.6895 -1.6895 -1.5400 -1.5400 -0.4092 -0.4092 -0.2384 -0.2384 -0.0656 -0.0656 0.1732 0.1732 0.4052 0.4052 0.6127 0.6127 0.8382 0.8382 1.9352 1.9352 2.6202 2.6202 2.8961 2.8961 3.6980 3.6980 4.0729 4.0729 4.1829 4.1829 7.5867 7.5867 10.0298 10.0298 10.2440 10.2440 11.3338 11.3338 k = 0.3970 0.4702 0.2021 ( 4854 PWs) bands (ev): -9.1906 -9.1906 -9.1148 -9.1148 -2.5356 -2.5356 -1.9887 -1.9887 -1.6903 -1.6903 -1.5416 -1.5416 -0.4167 -0.4167 -0.2368 -0.2368 -0.0625 -0.0625 0.1684 0.1684 0.4015 0.4015 0.6069 0.6069 0.8195 0.8195 1.8969 1.8969 2.6486 2.6486 2.9162 2.9162 3.7214 3.7214 4.0833 4.0833 4.2059 4.2059 7.6296 7.6296 9.9415 9.9415 10.2262 10.2262 11.2532 11.2532 k = 0.3896 0.4826 0.2166 ( 4854 PWs) bands (ev): -9.1837 -9.1837 -9.1177 -9.1177 -2.5357 -2.5357 -1.9879 -1.9879 -1.6911 -1.6911 -1.5432 -1.5432 -0.4241 -0.4241 -0.2355 -0.2355 -0.0592 -0.0592 0.1636 0.1636 0.3977 0.3977 0.6007 0.6007 0.8015 0.8015 1.8592 1.8592 2.6757 2.6757 2.9374 2.9374 3.7444 3.7444 4.0951 4.0951 4.2286 4.2286 7.6749 7.6749 9.8362 9.8362 10.2227 10.2227 11.1677 11.1677 k = 0.3822 0.4950 0.2310 ( 4850 PWs) bands (ev): -9.1764 -9.1764 -9.1209 -9.1209 -2.5358 -2.5358 -1.9870 -1.9870 -1.6920 -1.6920 -1.5449 -1.5449 -0.4315 -0.4315 -0.2344 -0.2344 -0.0559 -0.0559 0.1588 0.1588 0.3938 0.3938 0.5940 0.5940 0.7845 0.7845 1.8224 1.8224 2.7007 2.7007 2.9599 2.9599 3.7667 3.7667 4.1087 4.1087 4.2508 4.2508 7.7225 7.7225 9.7240 9.7240 10.2230 10.2230 11.0791 11.0791 k = 0.3749 0.5075 0.2454 ( 4850 PWs) bands (ev): -9.1688 -9.1688 -9.1243 -9.1243 -2.5359 -2.5359 -1.9860 -1.9860 -1.6928 -1.6928 -1.5466 -1.5466 -0.4386 -0.4386 -0.2336 -0.2336 -0.0524 -0.0524 0.1541 0.1541 0.3898 0.3898 0.5870 0.5870 0.7686 0.7686 1.7869 1.7869 2.7228 2.7228 2.9843 2.9843 3.7879 3.7879 4.1244 4.1244 4.2721 4.2721 7.7722 7.7722 9.6088 9.6088 10.2225 10.2225 10.9887 10.9887 k = 0.3675 0.5199 0.2599 ( 4854 PWs) bands (ev): -9.1609 -9.1609 -9.1281 -9.1281 -2.5360 -2.5360 -1.9848 -1.9848 -1.6935 -1.6935 -1.5484 -1.5484 -0.4455 -0.4455 -0.2330 -0.2330 -0.0490 -0.0490 0.1496 0.1496 0.3858 0.3858 0.5796 0.5796 0.7538 0.7538 1.7528 1.7528 2.7412 2.7412 3.0107 3.0107 3.8076 3.8076 4.1425 4.1425 4.2923 4.2923 7.8237 7.8237 9.4926 9.4926 10.2185 10.2185 10.8976 10.8976 k = 0.3601 0.5323 0.2743 ( 4852 PWs) bands (ev): -9.1527 -9.1527 -9.1321 -9.1321 -2.5362 -2.5362 -1.9836 -1.9836 -1.6943 -1.6943 -1.5502 -1.5502 -0.4522 -0.4522 -0.2326 -0.2326 -0.0455 -0.0455 0.1453 0.1453 0.3818 0.3818 0.5719 0.5719 0.7404 0.7404 1.7203 1.7203 2.7554 2.7554 3.0394 3.0394 3.8253 3.8253 4.1631 4.1631 4.3112 4.3112 7.8767 7.8767 9.3765 9.3765 10.2088 10.2088 10.8067 10.8067 k = 0.3528 0.5447 0.2887 ( 4858 PWs) bands (ev): -9.1443 -9.1443 -9.1365 -9.1365 -2.5364 -2.5364 -1.9823 -1.9823 -1.6950 -1.6950 -1.5520 -1.5520 -0.4585 -0.4585 -0.2324 -0.2324 -0.0421 -0.0421 0.1414 0.1414 0.3778 0.3778 0.5639 0.5639 0.7282 0.7282 1.6895 1.6895 2.7653 2.7653 3.0704 3.0704 3.8408 3.8408 4.1865 4.1865 4.3288 4.3288 7.9308 7.9308 9.2611 9.2611 10.1918 10.1918 10.7169 10.7169 k = 0.3454 0.5571 0.3032 ( 4866 PWs) bands (ev): -9.1412 -9.1412 -9.1356 -9.1356 -2.5366 -2.5366 -1.9809 -1.9809 -1.6956 -1.6956 -1.5538 -1.5538 -0.4645 -0.4645 -0.2324 -0.2324 -0.0387 -0.0387 0.1379 0.1379 0.3738 0.3738 0.5558 0.5558 0.7173 0.7173 1.6605 1.6605 2.7707 2.7707 3.1034 3.1034 3.8537 3.8537 4.2123 4.2123 4.3451 4.3451 7.9857 7.9857 9.1471 9.1471 10.1668 10.1668 10.6288 10.6288 k = 0.3381 0.5696 0.3176 ( 4876 PWs) bands (ev): -9.1461 -9.1461 -9.1269 -9.1269 -2.5369 -2.5369 -1.9793 -1.9793 -1.6962 -1.6962 -1.5556 -1.5556 -0.4700 -0.4700 -0.2325 -0.2325 -0.0354 -0.0354 0.1350 0.1350 0.3700 0.3700 0.5477 0.5477 0.7077 0.7077 1.6334 1.6334 2.7720 2.7720 3.1380 3.1380 3.8638 3.8638 4.2401 4.2401 4.3604 4.3604 8.0407 8.0407 9.0349 9.0349 10.1339 10.1339 10.5428 10.5428 k = 0.3307 0.5820 0.3321 ( 4872 PWs) bands (ev): -9.1514 -9.1514 -9.1180 -9.1180 -2.5372 -2.5372 -1.9776 -1.9776 -1.6967 -1.6967 -1.5573 -1.5573 -0.4751 -0.4751 -0.2328 -0.2328 -0.0323 -0.0323 0.1326 0.1326 0.3663 0.3663 0.5395 0.5395 0.6993 0.6993 1.6083 1.6083 2.7695 2.7695 3.1739 3.1739 3.8712 3.8712 4.2689 4.2689 4.3753 4.3753 8.0954 8.0954 8.9252 8.9252 10.0948 10.0948 10.4595 10.4595 k = 0.3233 0.5944 0.3465 ( 4872 PWs) bands (ev): -9.1570 -9.1570 -9.1089 -9.1089 -2.5375 -2.5375 -1.9758 -1.9758 -1.6971 -1.6971 -1.5591 -1.5591 -0.4796 -0.4796 -0.2331 -0.2331 -0.0293 -0.0293 0.1308 0.1308 0.3628 0.3628 0.5315 0.5315 0.6922 0.6922 1.5852 1.5852 2.7633 2.7633 3.2105 3.2105 3.8758 3.8758 4.2967 4.2967 4.3913 4.3913 8.1490 8.1490 8.8182 8.8182 10.0516 10.0516 10.3790 10.3790 k = 0.3160 0.6068 0.3609 ( 4864 PWs) bands (ev): -9.1629 -9.1629 -9.0998 -9.0998 -2.5379 -2.5379 -1.9738 -1.9738 -1.6974 -1.6974 -1.5607 -1.5607 -0.4836 -0.4836 -0.2336 -0.2336 -0.0264 -0.0264 0.1298 0.1298 0.3595 0.3595 0.5235 0.5235 0.6863 0.6863 1.5641 1.5641 2.7540 2.7540 3.2474 3.2474 3.8778 3.8778 4.3207 4.3207 4.4107 4.4107 8.2006 8.2006 8.7145 8.7145 10.0073 10.0073 10.3018 10.3018 k = 0.3086 0.6192 0.3754 ( 4868 PWs) bands (ev): -9.1691 -9.1691 -9.0906 -9.0906 -2.5383 -2.5383 -1.9717 -1.9717 -1.6975 -1.6975 -1.5623 -1.5623 -0.4871 -0.4871 -0.2341 -0.2341 -0.0237 -0.0237 0.1296 0.1296 0.3564 0.3564 0.5158 0.5158 0.6815 0.6815 1.5450 1.5450 2.7417 2.7417 3.2842 3.2842 3.8771 3.8771 4.3380 4.3380 4.4360 4.4360 8.2495 8.2495 8.6145 8.6145 9.9644 9.9644 10.2281 10.2281 k = 0.3013 0.6317 0.3898 ( 4872 PWs) bands (ev): -9.1757 -9.1757 -9.0814 -9.0814 -2.5388 -2.5388 -1.9695 -1.9695 -1.6976 -1.6976 -1.5638 -1.5638 -0.4900 -0.4900 -0.2346 -0.2346 -0.0211 -0.0211 0.1302 0.1302 0.3536 0.3536 0.5084 0.5084 0.6779 0.6779 1.5279 1.5279 2.7268 2.7268 3.3206 3.3206 3.8739 3.8739 4.3478 4.3478 4.4672 4.4672 8.2942 8.2942 8.5190 8.5190 9.9255 9.9255 10.1584 10.1584 k = 0.2939 0.6441 0.4042 ( 4876 PWs) bands (ev): -9.1825 -9.1825 -9.0722 -9.0722 -2.5394 -2.5394 -1.9671 -1.9671 -1.6975 -1.6975 -1.5651 -1.5651 -0.4922 -0.4922 -0.2351 -0.2351 -0.0184 -0.0184 0.1316 0.1316 0.3512 0.3512 0.5013 0.5013 0.6755 0.6755 1.5127 1.5127 2.7095 2.7095 3.3563 3.3563 3.8683 3.8683 4.3515 4.3515 4.5023 4.5023 8.3326 8.3326 8.4296 8.4296 9.8927 9.8927 10.0932 10.0932 k = 0.2939 0.6441 0.4042 ( 4876 PWs) bands (ev): -9.1825 -9.1825 -9.0722 -9.0722 -2.5394 -2.5394 -1.9671 -1.9671 -1.6975 -1.6975 -1.5651 -1.5651 -0.4922 -0.4922 -0.2351 -0.2351 -0.0184 -0.0184 0.1316 0.1316 0.3512 0.3512 0.5013 0.5013 0.6755 0.6755 1.5127 1.5127 2.7095 2.7095 3.3563 3.3563 3.8683 3.8683 4.3515 4.3515 4.5023 4.5023 8.3326 8.3326 8.4296 8.4296 9.8927 9.8927 10.0932 10.0932 k = 0.2755 0.6394 0.4096 ( 4870 PWs) bands (ev): -9.1853 -9.1853 -9.0686 -9.0686 -2.5389 -2.5389 -1.9662 -1.9662 -1.6974 -1.6974 -1.5657 -1.5657 -0.4926 -0.4926 -0.2357 -0.2357 -0.0181 -0.0181 0.1320 0.1320 0.3502 0.3502 0.4976 0.4976 0.6765 0.6765 1.5036 1.5036 2.7094 2.7094 3.3700 3.3700 3.8651 3.8651 4.3482 4.3482 4.5182 4.5182 8.3286 8.3286 8.4054 8.4054 9.8827 9.8827 10.0701 10.0701 k = 0.2572 0.6348 0.4150 ( 4862 PWs) bands (ev): -9.1883 -9.1883 -9.0649 -9.0649 -2.5373 -2.5373 -1.9655 -1.9655 -1.6972 -1.6972 -1.5662 -1.5662 -0.4924 -0.4924 -0.2370 -0.2370 -0.0189 -0.0189 0.1319 0.1319 0.3490 0.3490 0.4919 0.4919 0.6808 0.6808 1.4868 1.4868 2.7228 2.7228 3.3848 3.3848 3.8606 3.8606 4.3379 4.3379 4.5378 4.5378 8.2964 8.2964 8.3922 8.3922 9.8747 9.8747 10.0476 10.0476 k = 0.2388 0.6302 0.4204 ( 4865 PWs) bands (ev): -9.1914 -9.1914 -9.0612 -9.0612 -2.5344 -2.5344 -1.9649 -1.9649 -1.6969 -1.6969 -1.5669 -1.5669 -0.4914 -0.4914 -0.2391 -0.2391 -0.0209 -0.0209 0.1312 0.1312 0.3475 0.3475 0.4843 0.4843 0.6880 0.6880 1.4631 1.4631 2.7489 2.7489 3.4007 3.4007 3.8548 3.8548 4.3220 4.3220 4.5597 4.5597 8.2512 8.2512 8.3771 8.3771 9.8685 9.8685 10.0258 10.0258 k = 0.2204 0.6256 0.4258 ( 4866 PWs) bands (ev): -9.1945 -9.1945 -9.0576 -9.0576 -2.5304 -2.5304 -1.9644 -1.9644 -1.6965 -1.6965 -1.5676 -1.5676 -0.4896 -0.4896 -0.2421 -0.2421 -0.0240 -0.0240 0.1301 0.1301 0.3459 0.3459 0.4755 0.4755 0.6978 0.6978 1.4340 1.4340 2.7866 2.7866 3.4175 3.4175 3.8476 3.8476 4.3010 4.3010 4.5828 4.5828 8.2001 8.2001 8.3559 8.3559 9.8639 9.8639 10.0051 10.0051 k = 0.2021 0.6209 0.4311 ( 4867 PWs) bands (ev): -9.1974 -9.1974 -9.0542 -9.0542 -2.5255 -2.5255 -1.9641 -1.9641 -1.6960 -1.6960 -1.5683 -1.5683 -0.4870 -0.4870 -0.2459 -0.2459 -0.0282 -0.0282 0.1286 0.1286 0.3442 0.3442 0.4657 0.4657 0.7098 0.7098 1.4006 1.4006 2.8343 2.8343 3.4352 3.4352 3.8392 3.8392 4.2754 4.2754 4.6064 4.6064 8.1455 8.1455 8.3297 8.3297 9.8603 9.8603 9.9855 9.9855 k = 0.1837 0.6163 0.4365 ( 4866 PWs) bands (ev): -9.2002 -9.2002 -9.0511 -9.0511 -2.5199 -2.5199 -1.9640 -1.9640 -1.6955 -1.6955 -1.5691 -1.5691 -0.4835 -0.4835 -0.2507 -0.2507 -0.0335 -0.0335 0.1271 0.1271 0.3426 0.3426 0.4553 0.4553 0.7237 0.7237 1.3646 1.3646 2.8902 2.8902 3.4534 3.4534 3.8296 3.8296 4.2455 4.2455 4.6300 4.6300 8.0884 8.0884 8.3010 8.3010 9.8574 9.8574 9.9672 9.9672 k = 0.1653 0.6117 0.4419 ( 4874 PWs) bands (ev): -9.2028 -9.2028 -9.0482 -9.0482 -2.5136 -2.5136 -1.9639 -1.9639 -1.6949 -1.6949 -1.5698 -1.5698 -0.4791 -0.4791 -0.2566 -0.2566 -0.0398 -0.0398 0.1257 0.1257 0.3411 0.3411 0.4446 0.4446 0.7392 0.7392 1.3272 1.3272 2.9528 2.9528 3.4722 3.4722 3.8188 3.8188 4.2113 4.2113 4.6531 4.6531 8.0301 8.0301 8.2718 8.2718 9.8549 9.8549 9.9504 9.9504 k = 0.1470 0.6070 0.4473 ( 4875 PWs) bands (ev): -9.2051 -9.2051 -9.0457 -9.0457 -2.5071 -2.5071 -1.9641 -1.9641 -1.6943 -1.6943 -1.5706 -1.5706 -0.4737 -0.4737 -0.2635 -0.2635 -0.0468 -0.0468 0.1244 0.1244 0.3399 0.3399 0.4340 0.4340 0.7559 0.7559 1.2894 1.2894 3.0203 3.0203 3.4914 3.4914 3.8069 3.8069 4.1731 4.1731 4.6753 4.6753 7.9722 7.9722 8.2437 8.2437 9.8527 9.8527 9.9351 9.9351 k = 0.1286 0.6024 0.4527 ( 4874 PWs) bands (ev): -9.2071 -9.2071 -9.0435 -9.0435 -2.5004 -2.5004 -1.9643 -1.9643 -1.6937 -1.6937 -1.5713 -1.5713 -0.4673 -0.4673 -0.2715 -0.2715 -0.0542 -0.0542 0.1235 0.1235 0.3391 0.3391 0.4236 0.4236 0.7738 0.7738 1.2521 1.2521 3.0913 3.0913 3.5107 3.5107 3.7940 3.7940 4.1310 4.1310 4.6962 4.6962 7.9161 7.9161 8.2178 8.2178 9.8505 9.8505 9.9214 9.9214 k = 0.1102 0.5978 0.4581 ( 4872 PWs) bands (ev): -9.2089 -9.2089 -9.0415 -9.0415 -2.4940 -2.4940 -1.9646 -1.9646 -1.6932 -1.6932 -1.5720 -1.5720 -0.4599 -0.4599 -0.2806 -0.2806 -0.0616 -0.0616 0.1228 0.1228 0.3388 0.3388 0.4136 0.4136 0.7923 0.7923 1.2162 1.2162 3.1644 3.1644 3.5298 3.5298 3.7804 3.7804 4.0855 4.0855 4.7154 4.7154 7.8635 7.8635 8.1947 8.1947 9.8485 9.8485 9.9094 9.9094 k = 0.0918 0.5931 0.4634 ( 4870 PWs) bands (ev): -9.2104 -9.2104 -9.0399 -9.0399 -2.4879 -2.4879 -1.9649 -1.9649 -1.6927 -1.6927 -1.5727 -1.5727 -0.4518 -0.4518 -0.2906 -0.2906 -0.0686 -0.0686 0.1225 0.1225 0.3391 0.3391 0.4043 0.4043 0.8113 0.8113 1.1823 1.1823 3.2381 3.2381 3.5483 3.5483 3.7663 3.7663 4.0372 4.0372 4.7324 4.7324 7.8162 7.8162 8.1747 8.1747 9.8466 9.8466 9.8991 9.8991 k = 0.0735 0.5885 0.4688 ( 4871 PWs) bands (ev): -9.2116 -9.2116 -9.0386 -9.0386 -2.4826 -2.4826 -1.9653 -1.9653 -1.6922 -1.6922 -1.5732 -1.5732 -0.4430 -0.4430 -0.3011 -0.3011 -0.0749 -0.0749 0.1223 0.1223 0.3399 0.3399 0.3959 0.3959 0.8300 0.8300 1.1512 1.1512 3.3106 3.3106 3.5655 3.5655 3.7522 3.7522 3.9870 3.9870 4.7470 4.7470 7.7753 7.7753 8.1582 8.1582 9.8450 9.8450 9.8906 9.8906 k = 0.0551 0.5839 0.4742 ( 4873 PWs) bands (ev): -9.2126 -9.2126 -9.0376 -9.0376 -2.4782 -2.4782 -1.9656 -1.9656 -1.6918 -1.6918 -1.5737 -1.5737 -0.4342 -0.4342 -0.3116 -0.3116 -0.0800 -0.0800 0.1222 0.1222 0.3412 0.3412 0.3885 0.3885 0.8475 0.8475 1.1239 1.1239 3.3798 3.3798 3.5798 3.5798 3.7391 3.7391 3.9370 3.9370 4.7587 4.7587 7.7423 7.7423 8.1453 8.1453 9.8437 9.8437 9.8839 9.8839 k = 0.0367 0.5793 0.4796 ( 4874 PWs) bands (ev): -9.2133 -9.2133 -9.0369 -9.0369 -2.4749 -2.4749 -1.9659 -1.9659 -1.6916 -1.6916 -1.5740 -1.5740 -0.4262 -0.4262 -0.3211 -0.3211 -0.0838 -0.0838 0.1222 0.1222 0.3428 0.3428 0.3825 0.3825 0.8626 0.8626 1.1019 1.1019 3.4424 3.4424 3.5887 3.5887 3.7290 3.7290 3.8908 3.8908 4.7674 4.7674 7.7180 7.7180 8.1360 8.1360 9.8428 9.8428 9.8791 9.8791 k = 0.0184 0.5746 0.4850 ( 4872 PWs) bands (ev): -9.2137 -9.2137 -9.0365 -9.0365 -2.4729 -2.4729 -1.9661 -1.9661 -1.6914 -1.6914 -1.5742 -1.5742 -0.4202 -0.4202 -0.3279 -0.3279 -0.0861 -0.0861 0.1222 0.1222 0.3441 0.3441 0.3785 0.3785 0.8732 0.8732 1.0871 1.0871 3.4921 3.4921 3.5890 3.5890 3.7239 3.7239 3.8551 3.8551 4.7726 4.7726 7.7031 7.7031 8.1304 8.1304 9.8423 9.8423 9.8761 9.8761 k = 0.0000 0.5700 0.4904 ( 4874 PWs) bands (ev): -9.2138 -9.2138 -9.0363 -9.0363 -2.4722 -2.4722 -1.9661 -1.9661 -1.6913 -1.6913 -1.5743 -1.5743 -0.4179 -0.4179 -0.3305 -0.3305 -0.0869 -0.0869 0.1222 0.1222 0.3447 0.3447 0.3771 0.3771 0.8771 0.8771 1.0818 1.0818 3.5140 3.5140 3.5852 3.5852 3.7230 3.7230 3.8409 3.8409 4.7744 4.7744 7.6981 7.6981 8.1285 8.1285 9.8421 9.8421 9.8751 9.8751 k = 0.0000 0.5700 0.4904 ( 4874 PWs) bands (ev): -9.2138 -9.2138 -9.0363 -9.0363 -2.4722 -2.4722 -1.9661 -1.9661 -1.6913 -1.6913 -1.5743 -1.5743 -0.4179 -0.4179 -0.3305 -0.3305 -0.0869 -0.0869 0.1222 0.1222 0.3447 0.3447 0.3771 0.3771 0.8771 0.8771 1.0818 1.0818 3.5140 3.5140 3.5852 3.5852 3.7230 3.7230 3.8409 3.8409 4.7744 4.7744 7.6981 7.6981 8.1285 8.1285 9.8421 9.8421 9.8751 9.8751 k = 0.0074 0.5576 0.5048 ( 4878 PWs) bands (ev): -9.2138 -9.2138 -9.0363 -9.0363 -2.4722 -2.4722 -1.9662 -1.9662 -1.6912 -1.6912 -1.5740 -1.5740 -0.4182 -0.4182 -0.3299 -0.3299 -0.0870 -0.0870 0.1227 0.1227 0.3444 0.3444 0.3780 0.3780 0.8776 0.8776 1.0827 1.0827 3.5059 3.5059 3.5862 3.5862 3.7201 3.7201 3.8440 3.8440 4.7722 4.7722 7.6956 7.6956 8.1325 8.1325 9.8090 9.8090 9.9132 9.9132 k = 0.0147 0.5452 0.5192 ( 4880 PWs) bands (ev): -9.2136 -9.2136 -9.0362 -9.0362 -2.4722 -2.4722 -1.9662 -1.9662 -1.6909 -1.6909 -1.5734 -1.5734 -0.4190 -0.4190 -0.3279 -0.3279 -0.0872 -0.0872 0.1240 0.1240 0.3437 0.3437 0.3805 0.3805 0.8792 0.8792 1.0851 1.0851 3.4844 3.4844 3.5866 3.5866 3.7128 3.7128 3.8522 3.8522 4.7658 4.7658 7.6882 7.6882 8.1445 8.1445 9.7686 9.7686 9.9686 9.9686 k = 0.0221 0.5328 0.5336 ( 4878 PWs) bands (ev): -9.2134 -9.2134 -9.0359 -9.0359 -2.4723 -2.4723 -1.9662 -1.9662 -1.6904 -1.6904 -1.5723 -1.5723 -0.4203 -0.4203 -0.3248 -0.3248 -0.0875 -0.0875 0.1262 0.1262 0.3429 0.3429 0.3845 0.3845 0.8818 0.8818 1.0892 1.0892 3.4536 3.4536 3.5821 3.5821 3.7037 3.7037 3.8631 3.8631 4.7551 4.7551 7.6760 7.6760 8.1644 8.1644 9.7329 9.7329 10.0293 10.0293 k = 0.0294 0.5204 0.5480 ( 4872 PWs) bands (ev): -9.2131 -9.2131 -9.0356 -9.0356 -2.4724 -2.4724 -1.9663 -1.9663 -1.6896 -1.6896 -1.5708 -1.5708 -0.4218 -0.4218 -0.3206 -0.3206 -0.0880 -0.0880 0.1292 0.1292 0.3422 0.3422 0.3895 0.3895 0.8856 0.8856 1.0950 1.0950 3.4158 3.4158 3.5706 3.5706 3.6950 3.6950 3.8747 3.8747 4.7401 4.7401 7.6591 7.6591 8.1920 8.1920 9.7025 9.7025 10.0943 10.0943 k = 0.0368 0.5080 0.5625 ( 4870 PWs) bands (ev): -9.2127 -9.2127 -9.0353 -9.0353 -2.4726 -2.4726 -1.9664 -1.9664 -1.6886 -1.6886 -1.5690 -1.5690 -0.4236 -0.4236 -0.3155 -0.3155 -0.0886 -0.0886 0.1331 0.1331 0.3419 0.3419 0.3953 0.3953 0.8905 0.8905 1.1023 1.1023 3.3727 3.3727 3.5511 3.5511 3.6882 3.6882 3.8855 3.8855 4.7207 4.7207 7.6379 7.6379 8.2272 8.2272 9.6777 9.6777 10.1633 10.1633 k = 0.0441 0.4956 0.5769 ( 4868 PWs) bands (ev): -9.2122 -9.2122 -9.0348 -9.0348 -2.4727 -2.4727 -1.9665 -1.9665 -1.6875 -1.6875 -1.5667 -1.5667 -0.4255 -0.4255 -0.3097 -0.3097 -0.0893 -0.0893 0.1378 0.1378 0.3419 0.3419 0.4019 0.4019 0.8967 0.8967 1.1114 1.1114 3.3252 3.3252 3.5243 3.5243 3.6830 3.6830 3.8945 3.8945 4.6971 4.6971 7.6126 7.6126 8.2697 8.2697 9.6586 9.6586 10.2359 10.2359 k = 0.0515 0.4831 0.5913 ( 4862 PWs) bands (ev): -9.2117 -9.2117 -9.0343 -9.0343 -2.4729 -2.4729 -1.9666 -1.9666 -1.6861 -1.6861 -1.5641 -1.5641 -0.4274 -0.4274 -0.3033 -0.3033 -0.0901 -0.0901 0.1433 0.1433 0.3425 0.3425 0.4090 0.4090 0.9042 0.9042 1.1220 1.1220 3.2743 3.2743 3.4913 3.4913 3.6788 3.6788 3.9012 3.9012 4.6692 4.6692 7.5838 7.5838 8.3188 8.3188 9.6451 9.6451 10.3118 10.3118 k = 0.0588 0.4707 0.6057 ( 4858 PWs) bands (ev): -9.2111 -9.2111 -9.0337 -9.0337 -2.4732 -2.4732 -1.9668 -1.9668 -1.6845 -1.6845 -1.5611 -1.5611 -0.4293 -0.4293 -0.2965 -0.2965 -0.0910 -0.0910 0.1495 0.1495 0.3437 0.3437 0.4164 0.4164 0.9132 0.9132 1.1343 1.1343 3.2207 3.2207 3.4531 3.4531 3.6751 3.6751 3.9053 3.9053 4.6373 4.6373 7.5520 7.5520 8.3742 8.3742 9.6370 9.6370 10.3907 10.3907 k = 0.0662 0.4583 0.6202 ( 4862 PWs) bands (ev): -9.2104 -9.2104 -9.0330 -9.0330 -2.4734 -2.4734 -1.9669 -1.9669 -1.6828 -1.6828 -1.5578 -1.5578 -0.4310 -0.4310 -0.2893 -0.2893 -0.0920 -0.0920 0.1565 0.1565 0.3454 0.3454 0.4242 0.4242 0.9236 0.9236 1.1483 1.1483 3.1648 3.1648 3.4106 3.4106 3.6712 3.6712 3.9065 3.9065 4.6016 4.6016 7.5177 7.5177 8.4352 8.4352 9.6342 9.6342 10.4724 10.4724 k = 0.0735 0.4459 0.6346 ( 4868 PWs) bands (ev): -9.2096 -9.2096 -9.0323 -9.0323 -2.4737 -2.4737 -1.9671 -1.9671 -1.6809 -1.6809 -1.5542 -1.5542 -0.4327 -0.4327 -0.2819 -0.2819 -0.0931 -0.0931 0.1641 0.1641 0.3478 0.3478 0.4322 0.4322 0.9357 0.9357 1.1638 1.1638 3.1073 3.1073 3.3646 3.3646 3.6667 3.6667 3.9048 3.9048 4.5623 4.5623 7.4814 7.4814 8.5011 8.5011 9.6364 9.6364 10.5567 10.5567 k = 0.0809 0.4335 0.6490 ( 4864 PWs) bands (ev): -9.2088 -9.2088 -9.0316 -9.0316 -2.4740 -2.4740 -1.9672 -1.9672 -1.6789 -1.6789 -1.5504 -1.5504 -0.4341 -0.4341 -0.2743 -0.2743 -0.0943 -0.0943 0.1723 0.1723 0.3507 0.3507 0.4402 0.4402 0.9496 0.9496 1.1810 1.1810 3.0486 3.0486 3.3156 3.3156 3.6614 3.6614 3.9001 3.9001 4.5199 4.5199 7.4438 7.4438 8.5713 8.5713 9.6432 9.6432 10.6432 10.6432 k = 0.0882 0.4211 0.6634 ( 4866 PWs) bands (ev): -9.2079 -9.2079 -9.0307 -9.0307 -2.4743 -2.4743 -1.9674 -1.9674 -1.6767 -1.6767 -1.5463 -1.5463 -0.4354 -0.4354 -0.2666 -0.2666 -0.0955 -0.0955 0.1811 0.1811 0.3542 0.3542 0.4483 0.4483 0.9654 0.9654 1.1998 1.1998 2.9892 2.9892 3.2642 3.2642 3.6549 3.6549 3.8926 3.8926 4.4750 4.4750 7.4053 7.4053 8.6450 8.6450 9.6544 9.6544 10.7317 10.7317 k = 0.0956 0.4087 0.6778 ( 4862 PWs) bands (ev): -9.2070 -9.2070 -9.0299 -9.0299 -2.4746 -2.4746 -1.9676 -1.9676 -1.6745 -1.6745 -1.5420 -1.5420 -0.4366 -0.4366 -0.2590 -0.2590 -0.0968 -0.0968 0.1903 0.1903 0.3583 0.3583 0.4562 0.4562 0.9832 0.9832 1.2201 1.2201 2.9294 2.9294 3.2108 3.2108 3.6469 3.6469 3.8823 3.8823 4.4280 4.4280 7.3664 7.3664 8.7215 8.7215 9.6694 9.6694 10.8218 10.8218 k = 0.1029 0.3963 0.6923 ( 4862 PWs) bands (ev): -9.2061 -9.2061 -9.0290 -9.0290 -2.4749 -2.4749 -1.9678 -1.9678 -1.6721 -1.6721 -1.5376 -1.5376 -0.4375 -0.4375 -0.2514 -0.2514 -0.0982 -0.0982 0.2000 0.2000 0.3629 0.3629 0.4639 0.4639 1.0033 1.0033 1.2418 1.2418 2.8697 2.8697 3.1557 3.1557 3.6371 3.6371 3.8693 3.8693 4.3799 4.3799 7.3275 7.3275 8.8000 8.8000 9.6880 9.6880 10.9132 10.9132 k = 0.1103 0.3839 0.7067 ( 4864 PWs) bands (ev): -9.2051 -9.2051 -9.0281 -9.0281 -2.4753 -2.4753 -1.9680 -1.9680 -1.6697 -1.6697 -1.5331 -1.5331 -0.4383 -0.4383 -0.2440 -0.2440 -0.0997 -0.0997 0.2100 0.2100 0.3680 0.3680 0.4713 0.4713 1.0255 1.0255 1.2651 1.2651 2.8102 2.8102 3.0993 3.0993 3.6254 3.6254 3.8535 3.8535 4.3314 4.3314 7.2891 7.2891 8.8797 8.8797 9.7097 9.7097 11.0054 11.0054 k = 0.1176 0.3715 0.7211 ( 4868 PWs) bands (ev): -9.2042 -9.2042 -9.0272 -9.0272 -2.4756 -2.4756 -1.9681 -1.9681 -1.6672 -1.6672 -1.5284 -1.5284 -0.4390 -0.4390 -0.2367 -0.2367 -0.1013 -0.1013 0.2203 0.2203 0.3735 0.3735 0.4783 0.4783 1.0502 1.0502 1.2897 1.2897 2.7514 2.7514 3.0419 3.0419 3.6116 3.6116 3.8348 3.8348 4.2835 4.2835 7.2515 7.2515 8.9597 8.9597 9.7341 9.7341 11.0979 11.0979 k = 0.1250 0.3591 0.7355 ( 4868 PWs) bands (ev): -9.2032 -9.2032 -9.0263 -9.0263 -2.4759 -2.4759 -1.9683 -1.9683 -1.6646 -1.6646 -1.5237 -1.5237 -0.4395 -0.4395 -0.2296 -0.2296 -0.1029 -0.1029 0.2307 0.2307 0.3793 0.3793 0.4849 0.4849 1.0773 1.0773 1.3155 1.3155 2.6936 2.6936 2.9837 2.9837 3.5954 3.5954 3.8130 3.8130 4.2375 4.2375 7.2149 7.2149 9.0393 9.0393 9.7609 9.7609 11.1900 11.1900 k = 0.1324 0.3467 0.7500 ( 4870 PWs) bands (ev): -9.2022 -9.2022 -9.0253 -9.0253 -2.4763 -2.4763 -1.9685 -1.9685 -1.6621 -1.6621 -1.5191 -1.5191 -0.4398 -0.4398 -0.2228 -0.2228 -0.1046 -0.1046 0.2413 0.2413 0.3854 0.3854 0.4910 0.4910 1.1070 1.1070 1.3426 1.3426 2.6369 2.6369 2.9250 2.9250 3.5768 3.5768 3.7878 3.7878 4.1943 4.1943 7.1798 7.1798 9.1176 9.1176 9.7896 9.7896 11.2809 11.2809 k = 0.1397 0.3343 0.7644 ( 4872 PWs) bands (ev): -9.2012 -9.2012 -9.0244 -9.0244 -2.4766 -2.4766 -1.9687 -1.9687 -1.6595 -1.6595 -1.5144 -1.5144 -0.4401 -0.4401 -0.2162 -0.2162 -0.1063 -0.1063 0.2520 0.2520 0.3918 0.3918 0.4965 0.4965 1.1391 1.1391 1.3706 1.3706 2.5817 2.5817 2.8660 2.8660 3.5560 3.5560 3.7590 3.7590 4.1551 4.1551 7.1462 7.1462 9.1938 9.1938 9.8200 9.8200 11.3698 11.3698 k = 0.1471 0.3219 0.7788 ( 4876 PWs) bands (ev): -9.2003 -9.2003 -9.0235 -9.0235 -2.4770 -2.4770 -1.9688 -1.9688 -1.6570 -1.6570 -1.5098 -1.5098 -0.4402 -0.4402 -0.2098 -0.2098 -0.1082 -0.1082 0.2626 0.2626 0.3982 0.3982 0.5015 0.5015 1.1738 1.1738 1.3996 1.3996 2.5281 2.5281 2.8067 2.8067 3.5331 3.5331 3.7264 3.7264 4.1207 4.1207 7.1144 7.1144 9.2671 9.2671 9.8516 9.8516 11.4557 11.4557 k = 0.1544 0.3095 0.7932 ( 4872 PWs) bands (ev): -9.1993 -9.1993 -9.0226 -9.0226 -2.4773 -2.4773 -1.9690 -1.9690 -1.6546 -1.6546 -1.5053 -1.5053 -0.4403 -0.4403 -0.2037 -0.2037 -0.1101 -0.1101 0.2732 0.2732 0.4047 0.4047 0.5059 0.5059 1.2110 1.2110 1.4293 1.4293 2.4765 2.4765 2.7473 2.7473 3.5084 3.5084 3.6903 3.6903 4.0915 4.0915 7.0845 7.0845 9.3369 9.3369 9.8842 9.8842 11.5376 11.5376 k = 0.1618 0.2970 0.8076 ( 4876 PWs) bands (ev): -9.1984 -9.1984 -9.0218 -9.0218 -2.4776 -2.4776 -1.9691 -1.9691 -1.6522 -1.6522 -1.5010 -1.5010 -0.4403 -0.4403 -0.1978 -0.1978 -0.1121 -0.1121 0.2835 0.2835 0.4112 0.4112 0.5098 0.5098 1.2505 1.2505 1.4595 1.4595 2.4269 2.4269 2.6879 2.6879 3.4824 3.4824 3.6514 3.6514 4.0672 4.0672 7.0566 7.0566 9.4025 9.4025 9.9172 9.9172 11.6143 11.6143 k = 0.1691 0.2846 0.8221 ( 4872 PWs) bands (ev): -9.1976 -9.1976 -9.0209 -9.0209 -2.4779 -2.4779 -1.9693 -1.9693 -1.6499 -1.6499 -1.4968 -1.4968 -0.4402 -0.4402 -0.1922 -0.1922 -0.1142 -0.1142 0.2937 0.2937 0.4174 0.4174 0.5131 0.5131 1.2924 1.2924 1.4900 1.4900 2.3795 2.3795 2.6285 2.6285 3.4555 3.4555 3.6105 3.6105 4.0477 4.0477 7.0309 7.0309 9.4634 9.4634 9.9503 9.9503 11.6850 11.6850 k = 0.1765 0.2722 0.8365 ( 4874 PWs) bands (ev): -9.1968 -9.1968 -9.0202 -9.0202 -2.4781 -2.4781 -1.9694 -1.9694 -1.6478 -1.6478 -1.4929 -1.4929 -0.4401 -0.4401 -0.1868 -0.1868 -0.1164 -0.1164 0.3035 0.3035 0.4234 0.4234 0.5159 0.5159 1.3364 1.3364 1.5205 1.5205 2.3345 2.3345 2.5694 2.5694 3.4284 3.4284 3.5688 3.5688 4.0321 4.0321 7.0073 7.0073 9.5192 9.5192 9.9830 9.9830 11.7487 11.7487 k = 0.1838 0.2598 0.8509 ( 4880 PWs) bands (ev): -9.1960 -9.1960 -9.0194 -9.0194 -2.4784 -2.4784 -1.9695 -1.9695 -1.6457 -1.6457 -1.4893 -1.4893 -0.4399 -0.4399 -0.1817 -0.1817 -0.1187 -0.1187 0.3128 0.3128 0.4290 0.4290 0.5183 0.5183 1.3822 1.3822 1.5507 1.5507 2.2921 2.2921 2.5106 2.5106 3.4015 3.4015 3.5274 3.5274 4.0198 4.0198 6.9860 6.9860 9.5695 9.5695 10.0148 10.0148 11.8050 11.8050 k = 0.1912 0.2474 0.8653 ( 4886 PWs) bands (ev): -9.1953 -9.1953 -9.0188 -9.0188 -2.4786 -2.4786 -1.9696 -1.9696 -1.6439 -1.6439 -1.4859 -1.4859 -0.4397 -0.4397 -0.1768 -0.1768 -0.1211 -0.1211 0.3217 0.3217 0.4342 0.4342 0.5202 0.5202 1.4298 1.4298 1.5804 1.5804 2.2522 2.2522 2.4522 2.4522 3.3757 3.3757 3.4873 3.4873 4.0102 4.0102 6.9669 6.9669 9.6144 9.6144 10.0452 10.0452 11.8537 11.8537 k = 0.1985 0.2350 0.8798 ( 4886 PWs) bands (ev): -9.1947 -9.1947 -9.0182 -9.0182 -2.4789 -2.4789 -1.9697 -1.9697 -1.6422 -1.6422 -1.4828 -1.4828 -0.4396 -0.4396 -0.1721 -0.1721 -0.1236 -0.1236 0.3300 0.3300 0.4388 0.4388 0.5218 0.5218 1.4785 1.4785 1.6091 1.6091 2.2151 2.2151 2.3947 2.3947 3.3514 3.3514 3.4495 3.4495 4.0027 4.0027 6.9500 6.9500 9.6536 9.6536 10.0735 10.0735 11.8948 11.8948 k = 0.2059 0.2226 0.8942 ( 4866 PWs) bands (ev): -9.1941 -9.1941 -9.0177 -9.0177 -2.4790 -2.4790 -1.9698 -1.9698 -1.6407 -1.6407 -1.4801 -1.4801 -0.4394 -0.4394 -0.1676 -0.1676 -0.1262 -0.1262 0.3376 0.3376 0.4428 0.4428 0.5230 0.5230 1.5281 1.5281 1.6363 1.6363 2.1807 2.1807 2.3385 2.3385 3.3293 3.3293 3.4146 3.4146 3.9970 3.9970 6.9354 6.9354 9.6874 9.6874 10.0992 10.0992 11.9288 11.9288 k = 0.2132 0.2102 0.9086 ( 4870 PWs) bands (ev): -9.1936 -9.1936 -9.0172 -9.0172 -2.4792 -2.4792 -1.9698 -1.9698 -1.6394 -1.6394 -1.4778 -1.4778 -0.4392 -0.4392 -0.1633 -0.1633 -0.1289 -0.1289 0.3443 0.3443 0.4462 0.4462 0.5240 0.5240 1.5776 1.5776 1.6618 1.6618 2.1489 2.1489 2.2845 2.2845 3.3099 3.3099 3.3836 3.3836 3.9926 3.9926 6.9231 6.9231 9.7157 9.7157 10.1218 10.1218 11.9561 11.9561 k = 0.2206 0.1978 0.9230 ( 4876 PWs) bands (ev): -9.1932 -9.1932 -9.0168 -9.0168 -2.4793 -2.4793 -1.9699 -1.9699 -1.6383 -1.6383 -1.4758 -1.4758 -0.4390 -0.4390 -0.1592 -0.1592 -0.1318 -0.1318 0.3500 0.3500 0.4490 0.4490 0.5248 0.5248 1.6257 1.6257 1.6852 1.6852 2.1195 2.1195 2.2344 2.2344 3.2937 3.2937 3.3569 3.3569 3.9893 3.9893 6.9131 6.9131 9.7387 9.7387 10.1408 10.1408 11.9773 11.9773 k = 0.2279 0.1854 0.9374 ( 4874 PWs) bands (ev): -9.1929 -9.1929 -9.0165 -9.0165 -2.4794 -2.4794 -1.9700 -1.9700 -1.6375 -1.6375 -1.4743 -1.4743 -0.4389 -0.4389 -0.1553 -0.1553 -0.1347 -0.1347 0.3547 0.3547 0.4510 0.4510 0.5253 0.5253 1.6692 1.6692 1.7071 1.7071 2.0918 2.0918 2.1908 2.1908 3.2811 3.2811 3.3351 3.3351 3.9870 3.9870 6.9052 6.9052 9.7565 9.7565 10.1560 10.1560 11.9932 11.9932 k = 0.2353 0.1730 0.9519 ( 4874 PWs) bands (ev): -9.1927 -9.1927 -9.0163 -9.0163 -2.4795 -2.4795 -1.9700 -1.9700 -1.6369 -1.6369 -1.4732 -1.4732 -0.4388 -0.4388 -0.1515 -0.1515 -0.1378 -0.1378 0.3581 0.3581 0.4525 0.4525 0.5257 0.5257 1.7009 1.7009 1.7308 1.7308 2.0658 2.0658 2.1574 2.1574 3.2723 3.2723 3.3189 3.3189 3.9854 3.9854 6.8997 6.8997 9.7691 9.7691 10.1670 10.1670 12.0041 12.0041 k = 0.2426 0.1606 0.9663 ( 4876 PWs) bands (ev): -9.1925 -9.1925 -9.0162 -9.0162 -2.4795 -2.4795 -1.9700 -1.9700 -1.6365 -1.6365 -1.4725 -1.4725 -0.4388 -0.4388 -0.1479 -0.1479 -0.1409 -0.1409 0.3602 0.3602 0.4533 0.4533 0.5259 0.5259 1.7161 1.7161 1.7548 1.7548 2.0447 2.0447 2.1370 2.1370 3.2671 3.2671 3.3088 3.3088 3.9845 3.9845 6.8963 6.8963 9.7766 9.7766 10.1737 10.1737 12.0104 12.0104 k = 0.2500 0.1482 0.9807 ( 4868 PWs) bands (ev): -9.1925 -9.1925 -9.0161 -9.0161 -2.4795 -2.4795 -1.9700 -1.9700 -1.6364 -1.6364 -1.4723 -1.4723 -0.4387 -0.4387 -0.1452 -0.1452 -0.1436 -0.1436 0.3609 0.3609 0.4536 0.4536 0.5260 0.5260 1.7204 1.7204 1.7651 1.7651 2.0361 2.0361 2.1303 2.1303 3.2654 3.2654 3.3053 3.3053 3.9842 3.9842 6.8952 6.8952 9.7792 9.7792 10.1760 10.1760 12.0125 12.0125 k = 0.2500 0.1482 0.9807 ( 4868 PWs) bands (ev): -9.1925 -9.1925 -9.0161 -9.0161 -2.4795 -2.4795 -1.9700 -1.9700 -1.6364 -1.6364 -1.4723 -1.4723 -0.4387 -0.4387 -0.1452 -0.1452 -0.1436 -0.1436 0.3609 0.3609 0.4536 0.4536 0.5260 0.5260 1.7204 1.7204 1.7651 1.7651 2.0361 2.0361 2.1303 2.1303 3.2654 3.2654 3.3053 3.3053 3.9842 3.9842 6.8952 6.8952 9.7792 9.7792 10.1760 10.1760 12.0125 12.0125 k = 0.2647 0.1569 0.9706 ( 4876 PWs) bands (ev): -9.1926 -9.1926 -9.0160 -9.0160 -2.4802 -2.4802 -1.9699 -1.9699 -1.6364 -1.6364 -1.4723 -1.4723 -0.4389 -0.4389 -0.1585 -0.1585 -0.1289 -0.1289 0.3607 0.3607 0.4538 0.4538 0.5262 0.5262 1.7076 1.7076 1.7756 1.7756 2.0278 2.0278 2.1428 2.1428 3.2598 3.2598 3.3111 3.3111 3.9779 3.9779 6.9035 6.9035 9.7722 9.7722 10.1834 10.1834 12.0062 12.0062 k = 0.2794 0.1656 0.9604 ( 4874 PWs) bands (ev): -9.1931 -9.1931 -9.0156 -9.0156 -2.4819 -2.4819 -1.9696 -1.9696 -1.6363 -1.6363 -1.4723 -1.4723 -0.4393 -0.4393 -0.1714 -0.1714 -0.1121 -0.1121 0.3600 0.3600 0.4543 0.4543 0.5268 0.5268 1.6831 1.6831 1.7941 1.7941 2.0077 2.0077 2.1746 2.1746 3.2486 3.2486 3.3229 3.3229 3.9599 3.9599 6.9278 6.9278 9.7522 9.7522 10.2046 10.2046 11.9873 11.9873 k = 0.2941 0.1743 0.9503 ( 4874 PWs) bands (ev): -9.1937 -9.1937 -9.0150 -9.0150 -2.4848 -2.4848 -1.9692 -1.9692 -1.6363 -1.6363 -1.4722 -1.4722 -0.4399 -0.4399 -0.1830 -0.1830 -0.0941 -0.0941 0.3590 0.3590 0.4550 0.4550 0.5279 0.5279 1.6556 1.6556 1.8128 1.8128 1.9838 1.9838 2.2168 2.2168 3.2364 3.2364 3.3356 3.3356 3.9314 3.9314 6.9669 6.9669 9.7218 9.7218 10.2369 10.2369 11.9565 11.9565 k = 0.3088 0.1830 0.9402 ( 4867 PWs) bands (ev): -9.1945 -9.1945 -9.0142 -9.0142 -2.4887 -2.4887 -1.9686 -1.9686 -1.6363 -1.6363 -1.4722 -1.4722 -0.4407 -0.4407 -0.1934 -0.1934 -0.0750 -0.0750 0.3574 0.3574 0.4559 0.4559 0.5294 0.5294 1.6268 1.6268 1.8308 1.8308 1.9595 1.9595 2.2652 2.2652 3.2241 3.2241 3.3480 3.3480 3.8945 3.8945 7.0193 7.0193 9.6840 9.6840 10.2770 10.2770 11.9141 11.9141 k = 0.3235 0.1917 0.9301 ( 4868 PWs) bands (ev): -9.1954 -9.1954 -9.0133 -9.0133 -2.4934 -2.4934 -1.9680 -1.9680 -1.6363 -1.6363 -1.4722 -1.4722 -0.4417 -0.4417 -0.2028 -0.2028 -0.0549 -0.0549 0.3553 0.3553 0.4570 0.4570 0.5313 0.5313 1.5974 1.5974 1.8474 1.8474 1.9372 1.9372 2.3175 2.3175 3.2117 3.2117 3.3593 3.3593 3.8519 3.8519 7.0829 7.0829 9.6410 9.6410 10.3220 10.3220 11.8612 11.8612 k = 0.3382 0.2005 0.9199 ( 4878 PWs) bands (ev): -9.1964 -9.1964 -9.0124 -9.0124 -2.4988 -2.4988 -1.9673 -1.9673 -1.6363 -1.6363 -1.4723 -1.4723 -0.4428 -0.4428 -0.2112 -0.2112 -0.0342 -0.0342 0.3526 0.3526 0.4582 0.4582 0.5337 0.5337 1.5677 1.5677 1.8600 1.8600 1.9202 1.9202 2.3723 2.3723 3.1984 3.1984 3.3695 3.3695 3.8065 3.8065 7.1552 7.1552 9.5946 9.5946 10.3702 10.3702 11.7990 11.7990 k = 0.3529 0.2092 0.9098 ( 4876 PWs) bands (ev): -9.1973 -9.1973 -9.0116 -9.0116 -2.5046 -2.5046 -1.9665 -1.9665 -1.6364 -1.6364 -1.4724 -1.4724 -0.4440 -0.4440 -0.2186 -0.2186 -0.0132 -0.0132 0.3493 0.3493 0.4594 0.4594 0.5365 0.5365 1.5379 1.5379 1.8614 1.8614 1.9167 1.9167 2.4287 2.4287 3.1829 3.1829 3.3785 3.3785 3.7617 3.7617 7.2342 7.2342 9.5457 9.5457 10.4198 10.4198 11.7293 11.7293 k = 0.3676 0.2179 0.8997 ( 4866 PWs) bands (ev): -9.1982 -9.1982 -9.0108 -9.0108 -2.5106 -2.5106 -1.9658 -1.9658 -1.6366 -1.6366 -1.4726 -1.4726 -0.4452 -0.4452 -0.2252 -0.2252 0.0078 0.0078 0.3453 0.3453 0.4605 0.4605 0.5396 0.5396 1.5083 1.5083 1.8502 1.8502 1.9280 1.9280 2.4858 2.4858 3.1639 3.1639 3.3867 3.3867 3.7207 3.7207 7.3173 7.3173 9.4951 9.4951 10.4697 10.4697 11.6541 11.6541 k = 0.3824 0.2266 0.8895 ( 4872 PWs) bands (ev): -9.1990 -9.1990 -9.0102 -9.0102 -2.5166 -2.5166 -1.9651 -1.9651 -1.6368 -1.6368 -1.4728 -1.4728 -0.4464 -0.4464 -0.2308 -0.2308 0.0282 0.0282 0.3405 0.3405 0.4613 0.4613 0.5429 0.5429 1.4791 1.4791 1.8354 1.8354 1.9457 1.9457 2.5429 2.5429 3.1397 3.1397 3.3950 3.3950 3.6861 3.6861 7.4021 7.4021 9.4432 9.4432 10.5188 10.5188 11.5762 11.5762 k = 0.3971 0.2353 0.8794 ( 4875 PWs) bands (ev): -9.1996 -9.1996 -9.0098 -9.0098 -2.5225 -2.5225 -1.9645 -1.9645 -1.6372 -1.6372 -1.4732 -1.4732 -0.4476 -0.4476 -0.2356 -0.2356 0.0478 0.0478 0.3352 0.3352 0.4619 0.4619 0.5464 0.5464 1.4504 1.4504 1.8210 1.8210 1.9652 1.9652 2.5994 2.5994 3.1097 3.1097 3.4046 3.4046 3.6596 3.6596 7.4863 7.4863 9.3904 9.3904 10.5661 10.5661 11.4980 11.4980 k = 0.4118 0.2440 0.8693 ( 4871 PWs) bands (ev): -9.2000 -9.2000 -9.0097 -9.0097 -2.5280 -2.5280 -1.9640 -1.9640 -1.6377 -1.6377 -1.4737 -1.4737 -0.4488 -0.4488 -0.2395 -0.2395 0.0660 0.0660 0.3294 0.3294 0.4620 0.4620 0.5499 0.5499 1.4225 1.4225 1.8085 1.8085 1.9850 1.9850 2.6546 2.6546 3.0743 3.0743 3.4168 3.4168 3.6416 3.6416 7.5675 7.5675 9.3372 9.3372 10.6107 10.6107 11.4223 11.4223 k = 0.4265 0.2527 0.8591 ( 4871 PWs) bands (ev): -9.2002 -9.2002 -9.0098 -9.0098 -2.5329 -2.5329 -1.9636 -1.9636 -1.6383 -1.6383 -1.4744 -1.4744 -0.4499 -0.4499 -0.2426 -0.2426 0.0822 0.0822 0.3232 0.3232 0.4615 0.4615 0.5533 0.5533 1.3957 1.3957 1.7986 1.7986 2.0036 2.0036 2.7079 2.7079 3.0357 3.0357 3.4324 3.4324 3.6314 3.6314 7.6431 7.6431 9.2840 9.2840 10.6515 10.6515 11.3519 11.3519 k = 0.4412 0.2615 0.8490 ( 4874 PWs) bands (ev): -9.2001 -9.2001 -9.0103 -9.0103 -2.5371 -2.5371 -1.9633 -1.9633 -1.6390 -1.6390 -1.4751 -1.4751 -0.4510 -0.4510 -0.2449 -0.2449 0.0959 0.0959 0.3169 0.3169 0.4603 0.4603 0.5564 0.5564 1.3699 1.3699 1.7915 1.7915 2.0197 2.0197 2.7587 2.7587 2.9970 2.9970 3.4517 3.4517 3.6279 3.6279 7.7106 7.7106 9.2313 9.2313 10.6875 10.6875 11.2894 11.2894 k = 0.4559 0.2702 0.8389 ( 4870 PWs) bands (ev): -9.1998 -9.1998 -9.0111 -9.0111 -2.5405 -2.5405 -1.9631 -1.9631 -1.6399 -1.6399 -1.4761 -1.4761 -0.4520 -0.4520 -0.2463 -0.2463 0.1066 0.1066 0.3109 0.3109 0.4584 0.4584 0.5591 0.5591 1.3455 1.3455 1.7875 1.7875 2.0316 2.0316 2.8067 2.8067 2.9616 2.9616 3.4737 3.4737 3.6308 3.6308 7.7677 7.7677 9.1800 9.1800 10.7176 10.7176 11.2373 11.2373 k = 0.4706 0.2789 0.8287 ( 4868 PWs) bands (ev): -9.1992 -9.1992 -9.0122 -9.0122 -2.5430 -2.5430 -1.9631 -1.9631 -1.6409 -1.6409 -1.4771 -1.4771 -0.4530 -0.4530 -0.2470 -0.2470 0.1138 0.1138 0.3053 0.3053 0.4557 0.4557 0.5613 0.5613 1.3226 1.3226 1.7868 1.7868 2.0376 2.0376 2.8510 2.8510 2.9334 2.9334 3.4968 3.4968 3.6406 3.6406 7.8118 7.8118 9.1311 9.1311 10.7402 10.7402 11.1980 11.1980 k = 0.4853 0.2876 0.8186 ( 4873 PWs) bands (ev): -9.1984 -9.1984 -9.0137 -9.0137 -2.5444 -2.5444 -1.9631 -1.9631 -1.6420 -1.6420 -1.4784 -1.4784 -0.4538 -0.4538 -0.2469 -0.2469 0.1170 0.1170 0.3006 0.3006 0.4522 0.4522 0.5629 0.5629 1.3013 1.3013 1.7894 1.7894 2.0362 2.0362 2.8884 2.8884 2.9184 2.9184 3.5180 3.5180 3.6589 3.6589 7.8407 7.8407 9.0859 9.0859 10.7540 10.7540 11.1736 11.1736 k = 0.5000 0.2963 0.8085 ( 4874 PWs) bands (ev): -9.1973 -9.1973 -9.0155 -9.0155 -2.5447 -2.5447 -1.9633 -1.9633 -1.6432 -1.6432 -1.4797 -1.4797 -0.4546 -0.4546 -0.2462 -0.2462 0.1161 0.1161 0.2969 0.2969 0.4480 0.4480 0.5638 0.5638 1.2818 1.2818 1.7954 1.7954 2.0263 2.0263 2.8987 2.8987 2.9387 2.9387 3.5351 3.5351 3.6870 3.6870 7.8529 7.8529 9.0457 9.0457 10.7576 10.7576 11.1655 11.1655 k = 0.5000 0.2963 0.8085 ( 4874 PWs) bands (ev): -9.1973 -9.1973 -9.0155 -9.0155 -2.5447 -2.5447 -1.9633 -1.9633 -1.6432 -1.6432 -1.4797 -1.4797 -0.4546 -0.4546 -0.2462 -0.2462 0.1161 0.1161 0.2969 0.2969 0.4480 0.4480 0.5638 0.5638 1.2818 1.2818 1.7954 1.7954 2.0263 2.0263 2.8987 2.8987 2.9387 2.9387 3.5351 3.5351 3.6870 3.6870 7.8529 7.8529 9.0457 9.0457 10.7576 10.7576 11.1655 11.1655 k = 0.5000 0.2963 0.7883 ( 4878 PWs) bands (ev): -9.1949 -9.1949 -9.0196 -9.0196 -2.5443 -2.5443 -1.9639 -1.9639 -1.6459 -1.6459 -1.4828 -1.4828 -0.4560 -0.4560 -0.2442 -0.2442 0.1096 0.1096 0.2903 0.2903 0.4389 0.4389 0.5648 0.5648 1.2446 1.2446 1.8113 1.8113 1.9988 1.9988 2.9015 2.9015 3.0079 3.0079 3.5586 3.5586 3.7594 3.7594 7.8601 7.8601 8.9712 8.9712 10.7545 10.7545 11.1626 11.1626 k = 0.5000 0.2963 0.7681 ( 4874 PWs) bands (ev): -9.1922 -9.1922 -9.0241 -9.0241 -2.5438 -2.5438 -1.9646 -1.9646 -1.6486 -1.6486 -1.4860 -1.4860 -0.4573 -0.4573 -0.2421 -0.2421 0.1026 0.1026 0.2833 0.2833 0.4298 0.4298 0.5655 0.5655 1.2080 1.2080 1.8284 1.8284 1.9737 1.9737 2.9057 2.9057 3.0784 3.0784 3.5759 3.5759 3.8395 3.8395 7.8680 7.8680 8.8972 8.8972 10.7514 10.7514 11.1528 11.1528 k = 0.5000 0.2963 0.7478 ( 4874 PWs) bands (ev): -9.1893 -9.1893 -9.0290 -9.0290 -2.5433 -2.5433 -1.9653 -1.9653 -1.6515 -1.6515 -1.4895 -1.4895 -0.4586 -0.4586 -0.2400 -0.2400 0.0950 0.0950 0.2758 0.2758 0.4209 0.4209 0.5660 0.5660 1.1727 1.1727 1.8464 1.8464 1.9509 1.9509 2.9117 2.9117 3.1490 3.1490 3.5914 3.5914 3.9221 3.9221 7.8766 7.8766 8.8253 8.8253 10.7483 10.7483 11.1358 11.1358 k = 0.5000 0.2963 0.7276 ( 4874 PWs) bands (ev): -9.1863 -9.1863 -9.0343 -9.0343 -2.5428 -2.5428 -1.9661 -1.9661 -1.6545 -1.6545 -1.4930 -1.4930 -0.4598 -0.4598 -0.2378 -0.2378 0.0870 0.0870 0.2680 0.2680 0.4122 0.4122 0.5664 0.5664 1.1389 1.1389 1.8647 1.8647 1.9312 1.9312 2.9194 2.9194 3.2188 3.2188 3.6070 3.6070 4.0042 4.0042 7.8857 7.8857 8.7573 8.7573 10.7449 10.7449 11.1116 11.1116 k = 0.5000 0.2963 0.7074 ( 4872 PWs) bands (ev): -9.1831 -9.1831 -9.0399 -9.0399 -2.5423 -2.5423 -1.9669 -1.9669 -1.6575 -1.6575 -1.4967 -1.4967 -0.4609 -0.4609 -0.2357 -0.2357 0.0786 0.0786 0.2599 0.2599 0.4040 0.4040 0.5666 0.5666 1.1070 1.1070 1.8803 1.8803 1.9173 1.9173 2.9284 2.9284 3.2867 3.2867 3.6238 3.6238 4.0840 4.0840 7.8953 7.8953 8.6945 8.6945 10.7411 10.7411 11.0804 11.0804 k = 0.5000 0.2963 0.6872 ( 4872 PWs) bands (ev): -9.1798 -9.1798 -9.0459 -9.0459 -2.5418 -2.5418 -1.9678 -1.9678 -1.6605 -1.6605 -1.5004 -1.5004 -0.4618 -0.4618 -0.2337 -0.2337 0.0700 0.0700 0.2516 0.2516 0.3964 0.3964 0.5667 0.5667 1.0772 1.0772 1.8816 1.8816 1.9208 1.9208 2.9385 2.9385 3.3516 3.3516 3.6429 3.6429 4.1598 4.1598 7.9052 7.9052 8.6387 8.6387 10.7366 10.7366 11.0429 11.0429 k = 0.5000 0.2963 0.6670 ( 4870 PWs) bands (ev): -9.1763 -9.1763 -9.0522 -9.0522 -2.5413 -2.5413 -1.9687 -1.9687 -1.6634 -1.6634 -1.5042 -1.5042 -0.4625 -0.4625 -0.2318 -0.2318 0.0611 0.0611 0.2431 0.2431 0.3894 0.3894 0.5667 0.5667 1.0495 1.0495 1.8708 1.8708 1.9391 1.9391 2.9496 2.9496 3.4117 3.4117 3.6656 3.6656 4.2302 4.2302 7.9152 7.9152 8.5913 8.5913 10.7310 10.7310 11.0004 11.0004 k = 0.5000 0.2963 0.6468 ( 4870 PWs) bands (ev): -9.1727 -9.1727 -9.0587 -9.0587 -2.5407 -2.5407 -1.9698 -1.9698 -1.6663 -1.6663 -1.5079 -1.5079 -0.4630 -0.4630 -0.2300 -0.2300 0.0522 0.0522 0.2346 0.2346 0.3833 0.3833 0.5668 0.5668 1.0241 1.0241 1.8589 1.8589 1.9612 1.9612 2.9614 2.9614 3.4652 3.4652 3.6935 3.6935 4.2938 4.2938 7.9251 7.9251 8.5537 8.5537 10.7232 10.7232 10.9548 10.9548 k = 0.5000 0.2963 0.6266 ( 4870 PWs) bands (ev): -9.1691 -9.1691 -9.0655 -9.0655 -2.5402 -2.5402 -1.9708 -1.9708 -1.6691 -1.6691 -1.5115 -1.5115 -0.4633 -0.4633 -0.2284 -0.2284 0.0434 0.0434 0.2263 0.2263 0.3779 0.3779 0.5669 0.5669 1.0010 1.0010 1.8482 1.8482 1.9848 1.9848 2.9737 2.9737 3.5102 3.5102 3.7278 3.7278 4.3494 4.3494 7.9345 7.9345 8.5273 8.5273 10.7119 10.7119 10.9092 10.9092 k = 0.5000 0.2963 0.6064 ( 4862 PWs) bands (ev): -9.1654 -9.1654 -9.0726 -9.0726 -2.5397 -2.5397 -1.9719 -1.9719 -1.6718 -1.6718 -1.5150 -1.5150 -0.4633 -0.4633 -0.2269 -0.2269 0.0346 0.0346 0.2181 0.2181 0.3735 0.3735 0.5671 0.5671 0.9801 0.9801 1.8392 1.8392 2.0092 2.0092 2.9864 2.9864 3.5462 3.5462 3.7684 3.7684 4.3959 4.3959 7.9430 7.9430 8.5134 8.5134 10.6941 10.6941 10.8678 10.8678 k = 0.5000 0.2963 0.5861 ( 4868 PWs) bands (ev): -9.1617 -9.1617 -9.0799 -9.0799 -2.5392 -2.5392 -1.9731 -1.9731 -1.6743 -1.6743 -1.5183 -1.5183 -0.4631 -0.4631 -0.2257 -0.2257 0.0261 0.0261 0.2103 0.2103 0.3699 0.3699 0.5674 0.5674 0.9612 0.9612 1.8319 1.8319 2.0342 2.0342 2.9991 2.9991 3.5744 3.5744 3.8138 3.8138 4.4325 4.4325 7.9501 7.9501 8.5129 8.5129 10.6670 10.6670 10.8355 10.8355 k = 0.5000 0.2963 0.5659 ( 4872 PWs) bands (ev): -9.1579 -9.1579 -9.0873 -9.0873 -2.5388 -2.5388 -1.9742 -1.9742 -1.6766 -1.6766 -1.5214 -1.5214 -0.4625 -0.4625 -0.2246 -0.2246 0.0178 0.0178 0.2029 0.2029 0.3673 0.3673 0.5679 0.5679 0.9445 0.9445 1.8265 1.8265 2.0595 2.0595 3.0117 3.0117 3.5967 3.5967 3.8616 3.8616 4.4586 4.4586 7.9551 7.9551 8.5267 8.5267 10.6303 10.6303 10.8144 10.8144 k = 0.5000 0.2963 0.5457 ( 4880 PWs) bands (ev): -9.1542 -9.1542 -9.0949 -9.0949 -2.5383 -2.5383 -1.9754 -1.9754 -1.6788 -1.6788 -1.5244 -1.5244 -0.4616 -0.4616 -0.2238 -0.2238 0.0098 0.0098 0.1961 0.1961 0.3655 0.3655 0.5686 0.5686 0.9297 0.9297 1.8230 1.8230 2.0851 2.0851 3.0240 3.0240 3.6146 3.6146 3.9094 3.9094 4.4741 4.4741 7.9572 7.9572 8.5554 8.5554 10.5876 10.5876 10.8026 10.8026 k = 0.5000 0.2963 0.5255 ( 4888 PWs) bands (ev): -9.1505 -9.1505 -9.1027 -9.1027 -2.5379 -2.5379 -1.9766 -1.9766 -1.6807 -1.6807 -1.5270 -1.5270 -0.4604 -0.4604 -0.2231 -0.2231 0.0023 0.0023 0.1899 0.1899 0.3646 0.3646 0.5695 0.5695 0.9168 0.9168 1.8214 1.8214 2.1108 2.1108 3.0357 3.0357 3.6296 3.6296 3.9556 3.9556 4.4792 4.4792 7.9558 7.9558 8.5990 8.5990 10.5437 10.5437 10.7973 10.7973 k = 0.5000 0.2963 0.5053 ( 4884 PWs) bands (ev): -9.1468 -9.1468 -9.1105 -9.1105 -2.5375 -2.5375 -1.9779 -1.9779 -1.6824 -1.6824 -1.5294 -1.5294 -0.4587 -0.4587 -0.2227 -0.2227 -0.0049 -0.0049 0.1845 0.1845 0.3646 0.3646 0.5708 0.5708 0.9056 0.9056 1.8219 1.8219 2.1364 2.1364 3.0466 3.0466 3.6421 3.6421 3.9989 3.9989 4.4744 4.4744 7.9501 7.9501 8.6573 8.6573 10.5019 10.5019 10.7965 10.7965 k = 0.5000 0.2963 0.4851 ( 4876 PWs) bands (ev): -9.1432 -9.1432 -9.1183 -9.1183 -2.5372 -2.5372 -1.9790 -1.9790 -1.6840 -1.6840 -1.5315 -1.5315 -0.4567 -0.4567 -0.2226 -0.2226 -0.0117 -0.0117 0.1798 0.1798 0.3654 0.3654 0.5724 0.5724 0.8961 0.8961 1.8243 1.8243 2.1618 2.1618 3.0564 3.0564 3.6528 3.6528 4.0382 4.0382 4.4607 4.4607 7.9398 7.9398 8.7296 8.7296 10.4643 10.4643 10.7991 10.7991 k = 0.5000 0.2963 0.4649 ( 4880 PWs) bands (ev): -9.1396 -9.1396 -9.1262 -9.1262 -2.5369 -2.5369 -1.9802 -1.9802 -1.6852 -1.6852 -1.5333 -1.5333 -0.4543 -0.4543 -0.2227 -0.2227 -0.0181 -0.0181 0.1760 0.1760 0.3668 0.3668 0.5744 0.5744 0.8882 0.8882 1.8289 1.8289 2.1870 2.1870 3.0647 3.0647 3.6616 3.6616 4.0730 4.0730 4.4394 4.4394 7.9245 7.9245 8.8150 8.8150 10.4318 10.4318 10.8049 10.8049 k = 0.5000 0.2963 0.4447 ( 4872 PWs) bands (ev): -9.1362 -9.1362 -9.1340 -9.1340 -2.5366 -2.5366 -1.9814 -1.9814 -1.6863 -1.6863 -1.5348 -1.5348 -0.4514 -0.4514 -0.2230 -0.2230 -0.0241 -0.0241 0.1730 0.1730 0.3690 0.3690 0.5768 0.5768 0.8819 0.8819 1.8356 1.8356 2.2118 2.2118 3.0712 3.0712 3.6688 3.6688 4.1026 4.1026 4.4119 4.4119 7.9042 7.9042 8.9121 8.9121 10.4047 10.4047 10.8137 10.8137 k = 0.5000 0.2963 0.4245 ( 4862 PWs) bands (ev): -9.1419 -9.1419 -9.1328 -9.1328 -2.5364 -2.5364 -1.9825 -1.9825 -1.6872 -1.6872 -1.5361 -1.5361 -0.4480 -0.4480 -0.2235 -0.2235 -0.0298 -0.0298 0.1708 0.1708 0.3717 0.3717 0.5795 0.5795 0.8771 0.8771 1.8445 1.8445 2.2360 2.2360 3.0756 3.0756 3.6741 3.6741 4.1265 4.1265 4.3802 4.3802 7.8790 7.8790 9.0195 9.0195 10.3826 10.3826 10.8257 10.8257 k = 0.5000 0.2963 0.4042 ( 4858 PWs) bands (ev): -9.1497 -9.1497 -9.1295 -9.1295 -2.5362 -2.5362 -1.9836 -1.9836 -1.6878 -1.6878 -1.5370 -1.5370 -0.4442 -0.4442 -0.2243 -0.2243 -0.0352 -0.0352 0.1695 0.1695 0.3749 0.3749 0.5827 0.5827 0.8738 0.8738 1.8555 1.8555 2.2595 2.2595 3.0774 3.0774 3.6775 3.6775 4.1440 4.1440 4.3461 4.3461 7.8494 7.8494 9.1356 9.1356 10.3647 10.3647 10.8412 10.8412 k = 0.5000 0.2963 0.3840 ( 4852 PWs) bands (ev): -9.1573 -9.1573 -9.1264 -9.1264 -2.5360 -2.5360 -1.9846 -1.9846 -1.6883 -1.6883 -1.5376 -1.5376 -0.4399 -0.4399 -0.2253 -0.2253 -0.0402 -0.0402 0.1690 0.1690 0.3785 0.3785 0.5863 0.5863 0.8720 0.8720 1.8688 1.8688 2.2822 2.2822 3.0762 3.0762 3.6789 3.6789 4.1545 4.1545 4.3121 4.3121 7.8160 7.8160 9.2587 9.2587 10.3501 10.3501 10.8605 10.8605 k = 0.5000 0.2963 0.3638 ( 4856 PWs) bands (ev): -9.1648 -9.1648 -9.1234 -9.1234 -2.5359 -2.5359 -1.9856 -1.9856 -1.6886 -1.6886 -1.5380 -1.5380 -0.4352 -0.4352 -0.2265 -0.2265 -0.0450 -0.0450 0.1693 0.1693 0.3825 0.3825 0.5902 0.5902 0.8717 0.8717 1.8843 1.8843 2.3039 2.3039 3.0716 3.0716 3.6780 3.6780 4.1568 4.1568 4.2808 4.2808 7.7796 7.7796 9.3867 9.3867 10.3381 10.3381 10.8836 10.8836 k = 0.5000 0.2963 0.3436 ( 4856 PWs) bands (ev): -9.1721 -9.1721 -9.1206 -9.1206 -2.5358 -2.5358 -1.9865 -1.9865 -1.6887 -1.6887 -1.5381 -1.5381 -0.4301 -0.4301 -0.2279 -0.2279 -0.0495 -0.0495 0.1702 0.1702 0.3866 0.3866 0.5945 0.5945 0.8728 0.8728 1.9020 1.9020 2.3245 2.3245 3.0631 3.0631 3.6747 3.6747 4.1502 4.1502 4.2548 4.2548 7.7409 7.7409 9.5173 9.5173 10.3283 10.3283 10.9109 10.9109 k = 0.5000 0.2963 0.3234 ( 4846 PWs) bands (ev): -9.1791 -9.1791 -9.1179 -9.1179 -2.5357 -2.5357 -1.9874 -1.9874 -1.6887 -1.6887 -1.5381 -1.5381 -0.4245 -0.4245 -0.2296 -0.2296 -0.0537 -0.0537 0.1718 0.1718 0.3908 0.3908 0.5990 0.5990 0.8755 0.8755 1.9219 1.9219 2.3439 2.3439 3.0506 3.0506 3.6690 3.6690 4.1357 4.1357 4.2346 4.2346 7.7007 7.7007 9.6476 9.6476 10.3215 10.3215 10.9426 10.9426 k = 0.5000 0.2963 0.3032 ( 4844 PWs) bands (ev): -9.1860 -9.1860 -9.1153 -9.1153 -2.5356 -2.5356 -1.9882 -1.9882 -1.6886 -1.6886 -1.5378 -1.5378 -0.4186 -0.4186 -0.2314 -0.2314 -0.0577 -0.0577 0.1739 0.1739 0.3951 0.3951 0.6038 0.6038 0.8797 0.8797 1.9439 1.9439 2.3617 2.3617 3.0337 3.0337 3.6610 3.6610 4.1167 4.1167 4.2179 4.2179 7.6601 7.6601 9.7734 9.7734 10.3197 10.3197 10.9790 10.9790 k = 0.5000 0.2963 0.2830 ( 4840 PWs) bands (ev): -9.1925 -9.1925 -9.1129 -9.1129 -2.5355 -2.5355 -1.9889 -1.9889 -1.6883 -1.6883 -1.5374 -1.5374 -0.4124 -0.4124 -0.2335 -0.2335 -0.0615 -0.0615 0.1765 0.1765 0.3994 0.3994 0.6087 0.6087 0.8854 0.8854 1.9678 1.9678 2.3779 2.3779 3.0127 3.0127 3.6509 3.6509 4.0970 4.0970 4.2021 4.2021 7.6196 7.6196 9.8883 9.8883 10.3273 10.3273 11.0206 11.0206 k = 0.5000 0.2963 0.2628 ( 4852 PWs) bands (ev): -9.1988 -9.1988 -9.1107 -9.1107 -2.5355 -2.5355 -1.9896 -1.9896 -1.6880 -1.6880 -1.5369 -1.5369 -0.4059 -0.4059 -0.2357 -0.2357 -0.0650 -0.0650 0.1794 0.1794 0.4035 0.4035 0.6135 0.6135 0.8926 0.8926 1.9935 1.9935 2.3922 2.3922 2.9877 2.9877 3.6391 3.6391 4.0789 4.0789 4.1854 4.1854 7.5801 7.5801 9.9825 9.9825 10.3524 10.3524 11.0678 11.0678 k = 0.5000 0.2963 0.2425 ( 4848 PWs) bands (ev): -9.2047 -9.2047 -9.1086 -9.1086 -2.5354 -2.5354 -1.9902 -1.9902 -1.6876 -1.6876 -1.5362 -1.5362 -0.3992 -0.3992 -0.2382 -0.2382 -0.0682 -0.0682 0.1825 0.1825 0.4074 0.4074 0.6183 0.6183 0.9013 0.9013 2.0208 2.0208 2.4042 2.4042 2.9597 2.9597 3.6261 3.6261 4.0633 4.0633 4.1674 4.1674 7.5421 7.5421 10.0458 10.0458 10.4034 10.4034 11.1209 11.1209 k = 0.5000 0.2963 0.2223 ( 4854 PWs) bands (ev): -9.2102 -9.2102 -9.1067 -9.1067 -2.5354 -2.5354 -1.9908 -1.9908 -1.6872 -1.6872 -1.5355 -1.5355 -0.3924 -0.3924 -0.2408 -0.2408 -0.0712 -0.0712 0.1858 0.1858 0.4112 0.4112 0.6229 0.6229 0.9113 0.9113 2.0494 2.0494 2.4138 2.4138 2.9294 2.9294 3.6120 3.6120 4.0503 4.0503 4.1484 4.1484 7.5061 7.5061 10.0782 10.0782 10.4784 10.4784 11.1796 11.1796 k = 0.5000 0.2963 0.2021 ( 4858 PWs) bands (ev): -9.2154 -9.2154 -9.1050 -9.1050 -2.5354 -2.5354 -1.9913 -1.9913 -1.6867 -1.6867 -1.5347 -1.5347 -0.3855 -0.3855 -0.2436 -0.2436 -0.0740 -0.0740 0.1892 0.1892 0.4147 0.4147 0.6273 0.6273 0.9226 0.9226 2.0788 2.0788 2.4205 2.4205 2.8982 2.8982 3.5973 3.5973 4.0394 4.0394 4.1289 4.1289 7.4724 7.4724 10.0903 10.0903 10.5658 10.5658 11.2427 11.2427 k = 0.5000 0.2963 0.1819 ( 4858 PWs) bands (ev): -9.2201 -9.2201 -9.1035 -9.1035 -2.5354 -2.5354 -1.9918 -1.9918 -1.6862 -1.6862 -1.5340 -1.5340 -0.3787 -0.3787 -0.2466 -0.2466 -0.0765 -0.0765 0.1926 0.1926 0.4179 0.4179 0.6313 0.6313 0.9347 0.9347 2.1086 2.1086 2.4241 2.4241 2.8674 2.8674 3.5822 3.5822 4.0300 4.0300 4.1099 4.1099 7.4416 7.4416 10.0918 10.0918 10.6555 10.6555 11.3073 11.3073 k = 0.5000 0.2963 0.1617 ( 4862 PWs) bands (ev): -9.2244 -9.2244 -9.1021 -9.1021 -2.5354 -2.5354 -1.9921 -1.9921 -1.6857 -1.6857 -1.5332 -1.5332 -0.3720 -0.3720 -0.2496 -0.2496 -0.0787 -0.0787 0.1959 0.1959 0.4208 0.4208 0.6350 0.6350 0.9476 0.9476 2.1383 2.1383 2.4245 2.4245 2.8385 2.8385 3.5667 3.5667 4.0211 4.0211 4.0925 4.0925 7.4136 7.4136 10.0883 10.0883 10.7423 10.7423 11.3691 11.3691 k = 0.5000 0.2963 0.1415 ( 4858 PWs) bands (ev): -9.2282 -9.2282 -9.1009 -9.1009 -2.5354 -2.5354 -1.9925 -1.9925 -1.6853 -1.6853 -1.5325 -1.5325 -0.3655 -0.3655 -0.2527 -0.2527 -0.0807 -0.0807 0.1989 0.1989 0.4234 0.4234 0.6383 0.6383 0.9607 0.9607 2.1671 2.1671 2.4215 2.4215 2.8126 2.8126 3.5511 3.5511 4.0121 4.0121 4.0777 4.0777 7.3888 7.3888 10.0826 10.0826 10.8245 10.8245 11.4221 11.4221 k = 0.5000 0.2963 0.1213 ( 4854 PWs) bands (ev): -9.2316 -9.2316 -9.0998 -9.0998 -2.5354 -2.5354 -1.9928 -1.9928 -1.6848 -1.6848 -1.5318 -1.5318 -0.3593 -0.3593 -0.2558 -0.2558 -0.0825 -0.0825 0.2017 0.2017 0.4257 0.4257 0.6411 0.6411 0.9737 0.9737 2.1943 2.1943 2.4158 2.4158 2.7907 2.7907 3.5357 3.5357 4.0025 4.0025 4.0663 4.0663 7.3671 7.3671 10.0763 10.0763 10.9020 10.9020 11.4600 11.4600 k = 0.5000 0.2963 0.1011 ( 4846 PWs) bands (ev): -9.2345 -9.2345 -9.0989 -9.0989 -2.5354 -2.5354 -1.9930 -1.9930 -1.6845 -1.6845 -1.5312 -1.5312 -0.3536 -0.3536 -0.2589 -0.2589 -0.0839 -0.0839 0.2042 0.2042 0.4276 0.4276 0.6435 0.6435 0.9859 0.9859 2.2191 2.2191 2.4080 2.4080 2.7730 2.7730 3.5209 3.5209 3.9925 3.9925 4.0582 4.0582 7.3488 7.3488 10.0701 10.0701 10.9755 10.9755 11.4781 11.4781 k = 0.5000 0.2963 0.0808 ( 4858 PWs) bands (ev): -9.2368 -9.2368 -9.0982 -9.0982 -2.5354 -2.5354 -1.9932 -1.9932 -1.6841 -1.6841 -1.5307 -1.5307 -0.3486 -0.3486 -0.2617 -0.2617 -0.0851 -0.0851 0.2063 0.2063 0.4292 0.4292 0.6454 0.6454 0.9970 0.9970 2.2405 2.2405 2.3994 2.3994 2.7596 2.7596 3.5074 3.5074 3.9830 3.9830 4.0529 4.0529 7.3337 7.3337 10.0646 10.0646 11.0457 11.0457 11.4751 11.4751 k = 0.5000 0.2963 0.0606 ( 4858 PWs) bands (ev): -9.2387 -9.2387 -9.0976 -9.0976 -2.5354 -2.5354 -1.9934 -1.9934 -1.6839 -1.6839 -1.5303 -1.5303 -0.3443 -0.3443 -0.2642 -0.2642 -0.0861 -0.0861 0.2080 0.2080 0.4304 0.4304 0.6469 0.6469 1.0063 1.0063 2.2576 2.2576 2.3914 2.3914 2.7500 2.7500 3.4957 3.4957 3.9748 3.9748 4.0495 4.0495 7.3220 7.3220 10.0601 10.0601 11.1129 11.1129 11.4535 11.4535 k = 0.5000 0.2963 0.0404 ( 4870 PWs) bands (ev): -9.2400 -9.2400 -9.0972 -9.0972 -2.5354 -2.5354 -1.9935 -1.9935 -1.6837 -1.6837 -1.5300 -1.5300 -0.3411 -0.3411 -0.2662 -0.2662 -0.0867 -0.0867 0.2092 0.2092 0.4313 0.4313 0.6480 0.6480 1.0133 1.0133 2.2699 2.2699 2.3852 2.3852 2.7436 2.7436 3.4867 3.4867 3.9686 3.9686 4.0474 4.0474 7.3137 7.3137 10.0568 10.0568 11.1767 11.1767 11.4181 11.4181 k = 0.5000 0.2963 0.0202 ( 4874 PWs) bands (ev): -9.2408 -9.2408 -9.0970 -9.0970 -2.5354 -2.5354 -1.9935 -1.9935 -1.6836 -1.6836 -1.5298 -1.5298 -0.3390 -0.3390 -0.2675 -0.2675 -0.0871 -0.0871 0.2100 0.2100 0.4318 0.4318 0.6486 0.6486 1.0177 1.0177 2.2771 2.2771 2.3814 2.3814 2.7400 2.7400 3.4810 3.4810 3.9648 3.9648 4.0463 4.0463 7.3087 7.3087 10.0547 10.0547 11.2342 11.2342 11.3759 11.3759 k = 0.5000 0.2963 0.0000 ( 4868 PWs) bands (ev): -9.2411 -9.2411 -9.0969 -9.0969 -2.5354 -2.5354 -1.9936 -1.9936 -1.6835 -1.6835 -1.5297 -1.5297 -0.3383 -0.3383 -0.2679 -0.2679 -0.0873 -0.0873 0.2102 0.2102 0.4320 0.4320 0.6488 0.6488 1.0192 1.0192 2.2795 2.2795 2.3802 2.3802 2.7388 2.7388 3.4790 3.4790 3.9635 3.9635 4.0460 4.0460 7.3070 7.3070 10.0540 10.0540 11.2664 11.2664 11.3485 11.3485 k = 0.0000 0.0000 0.9807 ( 4882 PWs) bands (ev): -9.2077 -9.2077 -8.9986 -8.9986 -2.5466 -2.5466 -1.9611 -1.9611 -1.6313 -1.6313 -1.4664 -1.4664 -0.4472 -0.4472 -0.2561 -0.2561 0.1429 0.1429 0.3257 0.3257 0.4996 0.4996 0.5512 0.5512 1.4957 1.4957 1.7247 1.7247 2.2842 2.2842 2.4877 2.4877 3.0457 3.0457 3.0530 3.0530 3.5521 3.5521 7.8235 7.8235 9.4479 9.4479 10.7834 10.7834 11.0789 11.0789 k = 0.0167 0.0099 0.9807 ( 4878 PWs) bands (ev): -9.2076 -9.2076 -8.9988 -8.9988 -2.5459 -2.5459 -1.9612 -1.9612 -1.6314 -1.6314 -1.4665 -1.4665 -0.4472 -0.4472 -0.2556 -0.2556 0.1401 0.1401 0.3266 0.3266 0.4989 0.4989 0.5509 0.5509 1.4970 1.4970 1.7267 1.7267 2.2768 2.2768 2.4848 2.4848 3.0409 3.0409 3.0699 3.0699 3.5526 3.5526 7.8126 7.8126 9.4501 9.4501 10.7749 10.7749 11.0936 11.0936 k = 0.0333 0.0198 0.9807 ( 4870 PWs) bands (ev): -9.2071 -9.2071 -8.9993 -8.9993 -2.5438 -2.5438 -1.9614 -1.9614 -1.6315 -1.6315 -1.4667 -1.4667 -0.4470 -0.4470 -0.2541 -0.2541 0.1317 0.1317 0.3292 0.3292 0.4970 0.4970 0.5501 0.5501 1.5007 1.5007 1.7327 1.7327 2.2559 2.2559 2.4761 2.4761 3.0423 3.0423 3.1028 3.1028 3.5542 3.5542 7.7807 7.7807 9.4565 9.4565 10.7519 10.7519 11.1348 11.1348 k = 0.0500 0.0296 0.9807 ( 4864 PWs) bands (ev): -9.2064 -9.2064 -9.0002 -9.0002 -2.5405 -2.5405 -1.9618 -1.9618 -1.6318 -1.6318 -1.4669 -1.4669 -0.4468 -0.4468 -0.2516 -0.2516 0.1186 0.1186 0.3331 0.3331 0.4940 0.4940 0.5487 0.5487 1.5069 1.5069 1.7426 1.7426 2.2244 2.2244 2.4622 2.4622 3.0501 3.0501 3.1469 3.1469 3.5579 3.5579 7.7297 7.7297 9.4673 9.4673 10.7186 10.7186 11.1968 11.1968 k = 0.0667 0.0395 0.9807 ( 4844 PWs) bands (ev): -9.2054 -9.2054 -9.0013 -9.0013 -2.5360 -2.5360 -1.9623 -1.9623 -1.6322 -1.6322 -1.4673 -1.4673 -0.4465 -0.4465 -0.2481 -0.2481 0.1015 0.1015 0.3375 0.3375 0.4901 0.4901 0.5469 0.5469 1.5155 1.5155 1.7562 1.7562 2.1859 2.1859 2.4436 2.4436 3.0624 3.0624 3.1979 3.1979 3.5652 3.5652 7.6626 7.6626 9.4823 9.4823 10.6778 10.6778 11.2744 11.2744 k = 0.0833 0.0494 0.9807 ( 4858 PWs) bands (ev): -9.2041 -9.2041 -9.0028 -9.0028 -2.5306 -2.5306 -1.9629 -1.9629 -1.6326 -1.6326 -1.4677 -1.4677 -0.4461 -0.4461 -0.2438 -0.2438 0.0813 0.0813 0.3421 0.3421 0.4855 0.4855 0.5447 0.5447 1.5263 1.5263 1.7731 1.7731 2.1435 2.1435 2.4209 2.4209 3.0781 3.0781 3.2494 3.2494 3.5791 3.5791 7.5828 7.5828 9.5015 9.5015 10.6313 10.6313 11.3630 11.3630 k = 0.1000 0.0593 0.9807 ( 4866 PWs) bands (ev): -9.2028 -9.2028 -9.0044 -9.0044 -2.5244 -2.5244 -1.9637 -1.9637 -1.6331 -1.6331 -1.4682 -1.4682 -0.4455 -0.4455 -0.2385 -0.2385 0.0588 0.0588 0.3464 0.3464 0.4806 0.4806 0.5423 0.5423 1.5393 1.5393 1.7931 1.7931 2.0993 2.0993 2.3950 2.3950 3.0961 3.0961 3.2947 3.2947 3.6033 3.6033 7.4941 7.4941 9.5247 9.5247 10.5804 10.5804 11.4583 11.4583 k = 0.1167 0.0691 0.9807 ( 4866 PWs) bands (ev): -9.2012 -9.2012 -9.0061 -9.0061 -2.5176 -2.5176 -1.9646 -1.9646 -1.6336 -1.6336 -1.4688 -1.4688 -0.4448 -0.4448 -0.2323 -0.2323 0.0347 0.0347 0.3503 0.3503 0.4755 0.4755 0.5397 0.5397 1.5544 1.5544 1.8157 1.8157 2.0551 2.0551 2.3664 2.3664 3.1157 3.1157 3.3278 3.3278 3.6409 3.6409 7.4003 7.4003 9.5516 9.5516 10.5263 10.5263 11.5561 11.5561 k = 0.1333 0.0790 0.9807 ( 4866 PWs) bands (ev): -9.1996 -9.1996 -9.0080 -9.0080 -2.5106 -2.5106 -1.9655 -1.9655 -1.6341 -1.6341 -1.4694 -1.4694 -0.4440 -0.4440 -0.2253 -0.2253 0.0098 0.0098 0.3536 0.3536 0.4707 0.4707 0.5370 0.5370 1.5714 1.5714 1.8403 1.8403 2.0121 2.0121 2.3357 2.3357 3.1365 3.1365 3.3469 3.3469 3.6912 3.6912 7.3052 7.3052 9.5820 9.5820 10.4700 10.4700 11.6520 11.6520 k = 0.1500 0.0889 0.9807 ( 4874 PWs) bands (ev): -9.1981 -9.1981 -9.0098 -9.0098 -2.5037 -2.5037 -1.9664 -1.9664 -1.6346 -1.6346 -1.4700 -1.4700 -0.4430 -0.4430 -0.2173 -0.2173 -0.0152 -0.0152 0.3561 0.3561 0.4662 0.4662 0.5344 0.5344 1.5902 1.5902 1.8654 1.8654 1.9722 1.9722 2.3034 2.3034 3.1578 3.1578 3.3543 3.3543 3.7493 3.7493 7.2125 7.2125 9.6150 9.6150 10.4131 10.4131 11.7420 11.7420 k = 0.1667 0.0988 0.9807 ( 4870 PWs) bands (ev): -9.1966 -9.1966 -9.0115 -9.0115 -2.4971 -2.4971 -1.9674 -1.9674 -1.6351 -1.6351 -1.4706 -1.4706 -0.4420 -0.4420 -0.2083 -0.2083 -0.0399 -0.0399 0.3580 0.3580 0.4624 0.4624 0.5321 0.5321 1.6108 1.6108 1.8846 1.8846 1.9416 1.9416 2.2700 2.2700 3.1794 3.1794 3.3534 3.3534 3.8093 3.8093 7.1258 7.1258 9.6500 9.6500 10.3568 10.3568 11.8223 11.8223 k = 0.1833 0.1087 0.9807 ( 4864 PWs) bands (ev): -9.1952 -9.1952 -9.0130 -9.0130 -2.4912 -2.4912 -1.9682 -1.9682 -1.6355 -1.6355 -1.4712 -1.4712 -0.4410 -0.4410 -0.1982 -0.1982 -0.0638 -0.0638 0.3593 0.3593 0.4592 0.4592 0.5300 0.5300 1.6331 1.6331 1.8735 1.8735 1.9445 1.9445 2.2361 2.2361 3.2007 3.2007 3.3469 3.3469 3.8659 3.8659 7.0486 7.0486 9.6857 9.6857 10.3031 10.3031 11.8902 11.8902 k = 0.2000 0.1185 0.9807 ( 4876 PWs) bands (ev): -9.1941 -9.1941 -9.0143 -9.0143 -2.4863 -2.4863 -1.9690 -1.9690 -1.6359 -1.6359 -1.4716 -1.4716 -0.4401 -0.4401 -0.1870 -0.1870 -0.0864 -0.0864 0.3602 0.3602 0.4567 0.4567 0.5283 0.5283 1.6567 1.6567 1.8427 1.8427 1.9699 1.9699 2.2023 2.2023 3.2215 3.2215 3.3367 3.3367 3.9147 3.9147 6.9842 6.9842 9.7200 9.7200 10.2542 10.2542 11.9437 11.9437 k = 0.2167 0.1284 0.9807 ( 4878 PWs) bands (ev): -9.1932 -9.1932 -9.0153 -9.0153 -2.4826 -2.4826 -1.9695 -1.9695 -1.6362 -1.6362 -1.4720 -1.4720 -0.4394 -0.4394 -0.1744 -0.1744 -0.1074 -0.1074 0.3606 0.3606 0.4549 0.4549 0.5270 0.5270 1.6815 1.6815 1.8105 1.8105 1.9986 1.9986 2.1701 2.1701 3.2409 3.2409 3.3244 3.3244 3.9523 3.9523 6.9357 6.9357 9.7500 9.7500 10.2137 10.2137 11.9820 11.9820 k = 0.2333 0.1383 0.9807 ( 4878 PWs) bands (ev): -9.1927 -9.1927 -9.0159 -9.0159 -2.4803 -2.4803 -1.9699 -1.9699 -1.6363 -1.6363 -1.4722 -1.4722 -0.4389 -0.4389 -0.1602 -0.1602 -0.1268 -0.1268 0.3608 0.3608 0.4539 0.4539 0.5263 0.5263 1.7059 1.7059 1.7812 1.7812 2.0242 2.0242 2.1428 2.1428 3.2575 3.2575 3.3119 3.3119 3.9760 3.9760 6.9055 6.9055 9.7713 9.7713 10.1860 10.1860 12.0049 12.0049 k = 0.2500 0.1482 0.9807 ( 4868 PWs) bands (ev): -9.1925 -9.1925 -9.0161 -9.0161 -2.4795 -2.4795 -1.9700 -1.9700 -1.6364 -1.6364 -1.4723 -1.4723 -0.4387 -0.4387 -0.1452 -0.1452 -0.1436 -0.1436 0.3609 0.3609 0.4536 0.4536 0.5260 0.5260 1.7204 1.7204 1.7651 1.7651 2.0361 2.0361 2.1303 2.1303 3.2654 3.2654 3.3053 3.3053 3.9842 3.9842 6.8952 6.8952 9.7792 9.7792 10.1760 10.1760 12.0125 12.0125 Writing output data file HgBr.save init_run : 0.36s CPU 0.75s WALL ( 1 calls) electrons : 254.86s CPU 259.19s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.14s WALL ( 1 calls) potinit : 0.04s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 254.86s CPU 259.18s 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 : 0.06s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 315 calls) cegterg : 238.08s CPU 240.66s WALL ( 534 calls) Called by sum_band: Called by *egterg: h_psi : 180.36s CPU 182.51s WALL ( 8353 calls) s_psi : 5.89s CPU 5.84s WALL ( 8353 calls) g_psi : 0.37s CPU 0.35s WALL ( 7504 calls) cdiaghg : 44.87s CPU 45.53s WALL ( 7819 calls) cegterg:over : 7.34s CPU 7.41s WALL ( 7504 calls) cegterg:upda : 6.16s CPU 6.06s WALL ( 7504 calls) cegterg:last : 3.99s CPU 3.99s WALL ( 1778 calls) cdiaghg:chol : 2.60s CPU 2.63s WALL ( 7819 calls) cdiaghg:inve : 1.54s CPU 1.62s WALL ( 7819 calls) cdiaghg:para : 2.93s CPU 2.71s WALL ( 15638 calls) Called by h_psi: h_psi:vloc : 170.72s CPU 172.72s WALL ( 8353 calls) h_psi:vnl : 9.29s CPU 9.46s WALL ( 8353 calls) add_vuspsi : 4.64s CPU 4.67s WALL ( 8353 calls) General routines calbec : 4.61s CPU 4.77s WALL ( 8353 calls) fft : 0.02s CPU 0.02s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 157.01s CPU 158.62s WALL ( 931336 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.17s CPU 0.22s WALL ( 630 calls) Parallel routines fft_scatter : 50.85s CPU 51.37s WALL ( 931359 calls) PWSCF : 4m30.57s CPU 5m 2.46s WALL This run was terminated on: 16:12: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=