Program PWSCF v.5.1.1 starts on 19Oct2015 at 22:20:50 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: ./BiTeCl.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 20 17 5 1532 1139 177 Max 21 18 6 1541 1155 187 Sum 1003 817 241 73713 55049 8659 bravais-lattice index = 14 lattice parameter (alat) = 8.0174 a.u. unit-cell volume = 1304.0911 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.017351 celldm(2)= 1.000000 celldm(3)= 2.922029 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.922029 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.342228 ) PseudoPot. # 1 for Cl read from file: /home/autes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 for Te read from file: /home/autes/Pseudo/Te_MT_PBE.UPF MD5 check sum: 58ccb0a2ae5f507b1c31ab9daa3b9941 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1245 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Bi 5.00 208.98040 Bi( 1.00) Te 6.00 127.60000 Te( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4610145 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4610145 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4610145 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4610145 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4610145 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4610145 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 284 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 2) = ( 0.0116279 0.0067134 -0.0000000), wk = 0.0035211 k( 3) = ( 0.0232558 0.0134267 -0.0000000), wk = 0.0035211 k( 4) = ( 0.0348837 0.0201401 -0.0000000), wk = 0.0035211 k( 5) = ( 0.0465116 0.0268535 -0.0000000), wk = 0.0035211 k( 6) = ( 0.0581395 0.0335669 -0.0000000), wk = 0.0035211 k( 7) = ( 0.0697674 0.0402803 -0.0000000), wk = 0.0035211 k( 8) = ( 0.0813954 0.0469936 -0.0000000), wk = 0.0035211 k( 9) = ( 0.0930233 0.0537070 -0.0000000), wk = 0.0035211 k( 10) = ( 0.1046512 0.0604204 -0.0000000), wk = 0.0035211 k( 11) = ( 0.1162791 0.0671338 -0.0000000), wk = 0.0035211 k( 12) = ( 0.1279070 0.0738471 -0.0000000), wk = 0.0035211 k( 13) = ( 0.1395349 0.0805605 -0.0000000), wk = 0.0035211 k( 14) = ( 0.1511628 0.0872739 -0.0000000), wk = 0.0035211 k( 15) = ( 0.1627907 0.0939873 -0.0000000), wk = 0.0035211 k( 16) = ( 0.1744186 0.1007006 -0.0000000), wk = 0.0035211 k( 17) = ( 0.1860465 0.1074140 -0.0000000), wk = 0.0035211 k( 18) = ( 0.1976744 0.1141274 -0.0000000), wk = 0.0035211 k( 19) = ( 0.2093023 0.1208408 -0.0000000), wk = 0.0035211 k( 20) = ( 0.2209302 0.1275541 -0.0000000), wk = 0.0035211 k( 21) = ( 0.2325581 0.1342675 -0.0000000), wk = 0.0035211 k( 22) = ( 0.2441860 0.1409809 -0.0000000), wk = 0.0035211 k( 23) = ( 0.2558140 0.1476943 -0.0000000), wk = 0.0035211 k( 24) = ( 0.2674419 0.1544076 -0.0000000), wk = 0.0035211 k( 25) = ( 0.2790698 0.1611210 -0.0000000), wk = 0.0035211 k( 26) = ( 0.2906977 0.1678344 -0.0000000), wk = 0.0035211 k( 27) = ( 0.3023256 0.1745478 -0.0000000), wk = 0.0035211 k( 28) = ( 0.3139535 0.1812611 -0.0000000), wk = 0.0035211 k( 29) = ( 0.3255814 0.1879745 -0.0000000), wk = 0.0035211 k( 30) = ( 0.3372093 0.1946879 -0.0000000), wk = 0.0035211 k( 31) = ( 0.3488372 0.2014013 -0.0000000), wk = 0.0035211 k( 32) = ( 0.3604651 0.2081146 -0.0000000), wk = 0.0035211 k( 33) = ( 0.3720930 0.2148280 -0.0000000), wk = 0.0035211 k( 34) = ( 0.3837209 0.2215414 -0.0000000), wk = 0.0035211 k( 35) = ( 0.3953488 0.2282548 -0.0000000), wk = 0.0035211 k( 36) = ( 0.4069767 0.2349681 -0.0000000), wk = 0.0035211 k( 37) = ( 0.4186047 0.2416815 -0.0000000), wk = 0.0035211 k( 38) = ( 0.4302326 0.2483949 -0.0000000), wk = 0.0035211 k( 39) = ( 0.4418605 0.2551083 -0.0000000), wk = 0.0035211 k( 40) = ( 0.4534884 0.2618216 -0.0000000), wk = 0.0035211 k( 41) = ( 0.4651163 0.2685350 -0.0000000), wk = 0.0035211 k( 42) = ( 0.4767442 0.2752484 -0.0000000), wk = 0.0035211 k( 43) = ( 0.4883721 0.2819618 -0.0000000), wk = 0.0035211 k( 44) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0035211 k( 45) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0035211 k( 46) = ( 0.4933333 0.3002221 -0.0000000), wk = 0.0035211 k( 47) = ( 0.4866667 0.3117692 -0.0000000), wk = 0.0035211 k( 48) = ( 0.4800000 0.3233162 -0.0000000), wk = 0.0035211 k( 49) = ( 0.4733333 0.3348632 -0.0000000), wk = 0.0035211 k( 50) = ( 0.4666667 0.3464102 -0.0000000), wk = 0.0035211 k( 51) = ( 0.4600000 0.3579572 -0.0000000), wk = 0.0035211 k( 52) = ( 0.4533333 0.3695042 -0.0000000), wk = 0.0035211 k( 53) = ( 0.4466667 0.3810512 -0.0000000), wk = 0.0035211 k( 54) = ( 0.4400000 0.3925982 -0.0000000), wk = 0.0035211 k( 55) = ( 0.4333333 0.4041452 -0.0000000), wk = 0.0035211 k( 56) = ( 0.4266667 0.4156922 -0.0000000), wk = 0.0035211 k( 57) = ( 0.4200000 0.4272392 -0.0000000), wk = 0.0035211 k( 58) = ( 0.4133333 0.4387862 -0.0000000), wk = 0.0035211 k( 59) = ( 0.4066667 0.4503332 -0.0000000), wk = 0.0035211 k( 60) = ( 0.4000000 0.4618802 -0.0000000), wk = 0.0035211 k( 61) = ( 0.3933333 0.4734272 -0.0000000), wk = 0.0035211 k( 62) = ( 0.3866667 0.4849742 -0.0000000), wk = 0.0035211 k( 63) = ( 0.3800000 0.4965212 -0.0000000), wk = 0.0035211 k( 64) = ( 0.3733333 0.5080682 -0.0000000), wk = 0.0035211 k( 65) = ( 0.3666667 0.5196152 -0.0000000), wk = 0.0035211 k( 66) = ( 0.3600000 0.5311622 -0.0000000), wk = 0.0035211 k( 67) = ( 0.3533333 0.5427092 -0.0000000), wk = 0.0035211 k( 68) = ( 0.3466667 0.5542563 -0.0000000), wk = 0.0035211 k( 69) = ( 0.3400000 0.5658033 -0.0000000), wk = 0.0035211 k( 70) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0035211 k( 71) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0035211 k( 72) = ( 0.3266667 0.5658033 -0.0000000), wk = 0.0035211 k( 73) = ( 0.3200000 0.5542563 -0.0000000), wk = 0.0035211 k( 74) = ( 0.3133333 0.5427092 -0.0000000), wk = 0.0035211 k( 75) = ( 0.3066667 0.5311623 -0.0000000), wk = 0.0035211 k( 76) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0035211 k( 77) = ( 0.2933333 0.5080682 -0.0000000), wk = 0.0035211 k( 78) = ( 0.2866667 0.4965212 -0.0000000), wk = 0.0035211 k( 79) = ( 0.2800000 0.4849742 -0.0000000), wk = 0.0035211 k( 80) = ( 0.2733333 0.4734272 -0.0000000), wk = 0.0035211 k( 81) = ( 0.2666667 0.4618802 -0.0000000), wk = 0.0035211 k( 82) = ( 0.2600000 0.4503332 -0.0000000), wk = 0.0035211 k( 83) = ( 0.2533333 0.4387862 -0.0000000), wk = 0.0035211 k( 84) = ( 0.2466667 0.4272392 -0.0000000), wk = 0.0035211 k( 85) = ( 0.2400000 0.4156922 -0.0000000), wk = 0.0035211 k( 86) = ( 0.2333333 0.4041452 -0.0000000), wk = 0.0035211 k( 87) = ( 0.2266667 0.3925982 -0.0000000), wk = 0.0035211 k( 88) = ( 0.2200000 0.3810512 -0.0000000), wk = 0.0035211 k( 89) = ( 0.2133333 0.3695042 -0.0000000), wk = 0.0035211 k( 90) = ( 0.2066667 0.3579572 -0.0000000), wk = 0.0035211 k( 91) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0035211 k( 92) = ( 0.1933333 0.3348632 -0.0000000), wk = 0.0035211 k( 93) = ( 0.1866667 0.3233162 -0.0000000), wk = 0.0035211 k( 94) = ( 0.1800000 0.3117691 -0.0000000), wk = 0.0035211 k( 95) = ( 0.1733333 0.3002221 -0.0000000), wk = 0.0035211 k( 96) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0035211 k( 97) = ( 0.1600000 0.2771281 -0.0000000), wk = 0.0035211 k( 98) = ( 0.1533333 0.2655811 -0.0000000), wk = 0.0035211 k( 99) = ( 0.1466667 0.2540341 -0.0000000), wk = 0.0035211 k( 100) = ( 0.1400000 0.2424871 -0.0000000), wk = 0.0035211 k( 101) = ( 0.1333333 0.2309401 -0.0000000), wk = 0.0035211 k( 102) = ( 0.1266667 0.2193931 -0.0000000), wk = 0.0035211 k( 103) = ( 0.1200000 0.2078461 -0.0000000), wk = 0.0035211 k( 104) = ( 0.1133333 0.1962991 -0.0000000), wk = 0.0035211 k( 105) = ( 0.1066667 0.1847521 -0.0000000), wk = 0.0035211 k( 106) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0035211 k( 107) = ( 0.0933333 0.1616581 -0.0000000), wk = 0.0035211 k( 108) = ( 0.0866667 0.1501111 -0.0000000), wk = 0.0035211 k( 109) = ( 0.0800000 0.1385641 -0.0000000), wk = 0.0035211 k( 110) = ( 0.0733333 0.1270171 -0.0000000), wk = 0.0035211 k( 111) = ( 0.0666667 0.1154701 -0.0000000), wk = 0.0035211 k( 112) = ( 0.0600000 0.1039230 -0.0000000), wk = 0.0035211 k( 113) = ( 0.0533333 0.0923760 -0.0000000), wk = 0.0035211 k( 114) = ( 0.0466667 0.0808290 -0.0000000), wk = 0.0035211 k( 115) = ( 0.0400000 0.0692820 -0.0000000), wk = 0.0035211 k( 116) = ( 0.0333333 0.0577350 -0.0000000), wk = 0.0035211 k( 117) = ( 0.0266667 0.0461880 -0.0000000), wk = 0.0035211 k( 118) = ( 0.0200000 0.0346410 -0.0000000), wk = 0.0035211 k( 119) = ( 0.0133333 0.0230940 -0.0000000), wk = 0.0035211 k( 120) = ( 0.0066667 0.0115470 -0.0000000), wk = 0.0035211 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 122) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 123) = ( 0.0000000 0.0000000 0.0131626), wk = 0.0035211 k( 124) = ( 0.0000000 0.0000000 0.0263252), wk = 0.0035211 k( 125) = ( 0.0000000 0.0000000 0.0394878), wk = 0.0035211 k( 126) = ( 0.0000000 0.0000000 0.0526505), wk = 0.0035211 k( 127) = ( 0.0000000 0.0000000 0.0658131), wk = 0.0035211 k( 128) = ( 0.0000000 0.0000000 0.0789757), wk = 0.0035211 k( 129) = ( 0.0000000 0.0000000 0.0921383), wk = 0.0035211 k( 130) = ( 0.0000000 0.0000000 0.1053009), wk = 0.0035211 k( 131) = ( 0.0000000 0.0000000 0.1184635), wk = 0.0035211 k( 132) = ( 0.0000000 0.0000000 0.1316261), wk = 0.0035211 k( 133) = ( 0.0000000 0.0000000 0.1447888), wk = 0.0035211 k( 134) = ( 0.0000000 0.0000000 0.1579514), wk = 0.0035211 k( 135) = ( 0.0000000 0.0000000 0.1711140), wk = 0.0035211 k( 136) = ( 0.0000000 0.0000000 0.1711140), wk = 0.0035211 k( 137) = ( 0.0116279 0.0067134 0.1711140), wk = 0.0035211 k( 138) = ( 0.0232558 0.0134267 0.1711140), wk = 0.0035211 k( 139) = ( 0.0348837 0.0201401 0.1711140), wk = 0.0035211 k( 140) = ( 0.0465116 0.0268535 0.1711140), wk = 0.0035211 k( 141) = ( 0.0581395 0.0335669 0.1711140), wk = 0.0035211 k( 142) = ( 0.0697674 0.0402803 0.1711140), wk = 0.0035211 k( 143) = ( 0.0813954 0.0469936 0.1711140), wk = 0.0035211 k( 144) = ( 0.0930233 0.0537070 0.1711140), wk = 0.0035211 k( 145) = ( 0.1046512 0.0604204 0.1711140), wk = 0.0035211 k( 146) = ( 0.1162791 0.0671338 0.1711140), wk = 0.0035211 k( 147) = ( 0.1279070 0.0738471 0.1711140), wk = 0.0035211 k( 148) = ( 0.1395349 0.0805605 0.1711140), wk = 0.0035211 k( 149) = ( 0.1511628 0.0872739 0.1711140), wk = 0.0035211 k( 150) = ( 0.1627907 0.0939873 0.1711140), wk = 0.0035211 k( 151) = ( 0.1744186 0.1007006 0.1711140), wk = 0.0035211 k( 152) = ( 0.1860465 0.1074140 0.1711140), wk = 0.0035211 k( 153) = ( 0.1976744 0.1141274 0.1711140), wk = 0.0035211 k( 154) = ( 0.2093023 0.1208408 0.1711140), wk = 0.0035211 k( 155) = ( 0.2209302 0.1275541 0.1711140), wk = 0.0035211 k( 156) = ( 0.2325581 0.1342675 0.1711140), wk = 0.0035211 k( 157) = ( 0.2441860 0.1409809 0.1711140), wk = 0.0035211 k( 158) = ( 0.2558140 0.1476943 0.1711140), wk = 0.0035211 k( 159) = ( 0.2674419 0.1544076 0.1711140), wk = 0.0035211 k( 160) = ( 0.2790698 0.1611210 0.1711140), wk = 0.0035211 k( 161) = ( 0.2906977 0.1678344 0.1711140), wk = 0.0035211 k( 162) = ( 0.3023256 0.1745478 0.1711140), wk = 0.0035211 k( 163) = ( 0.3139535 0.1812611 0.1711140), wk = 0.0035211 k( 164) = ( 0.3255814 0.1879745 0.1711140), wk = 0.0035211 k( 165) = ( 0.3372093 0.1946879 0.1711140), wk = 0.0035211 k( 166) = ( 0.3488372 0.2014013 0.1711140), wk = 0.0035211 k( 167) = ( 0.3604651 0.2081146 0.1711140), wk = 0.0035211 k( 168) = ( 0.3720930 0.2148280 0.1711140), wk = 0.0035211 k( 169) = ( 0.3837209 0.2215414 0.1711140), wk = 0.0035211 k( 170) = ( 0.3953488 0.2282548 0.1711140), wk = 0.0035211 k( 171) = ( 0.4069767 0.2349681 0.1711140), wk = 0.0035211 k( 172) = ( 0.4186047 0.2416815 0.1711140), wk = 0.0035211 k( 173) = ( 0.4302326 0.2483949 0.1711140), wk = 0.0035211 k( 174) = ( 0.4418605 0.2551083 0.1711140), wk = 0.0035211 k( 175) = ( 0.4534884 0.2618216 0.1711140), wk = 0.0035211 k( 176) = ( 0.4651163 0.2685350 0.1711140), wk = 0.0035211 k( 177) = ( 0.4767442 0.2752484 0.1711140), wk = 0.0035211 k( 178) = ( 0.4883721 0.2819618 0.1711140), wk = 0.0035211 k( 179) = ( 0.5000000 0.2886751 0.1711140), wk = 0.0035211 k( 180) = ( 0.5000000 0.2886751 0.1711140), wk = 0.0035211 k( 181) = ( 0.4933333 0.3002221 0.1711140), wk = 0.0035211 k( 182) = ( 0.4866667 0.3117692 0.1711140), wk = 0.0035211 k( 183) = ( 0.4800000 0.3233162 0.1711140), wk = 0.0035211 k( 184) = ( 0.4733333 0.3348632 0.1711140), wk = 0.0035211 k( 185) = ( 0.4666667 0.3464102 0.1711140), wk = 0.0035211 k( 186) = ( 0.4600000 0.3579572 0.1711140), wk = 0.0035211 k( 187) = ( 0.4533333 0.3695042 0.1711140), wk = 0.0035211 k( 188) = ( 0.4466667 0.3810512 0.1711140), wk = 0.0035211 k( 189) = ( 0.4400000 0.3925982 0.1711140), wk = 0.0035211 k( 190) = ( 0.4333333 0.4041452 0.1711140), wk = 0.0035211 k( 191) = ( 0.4266667 0.4156922 0.1711140), wk = 0.0035211 k( 192) = ( 0.4200000 0.4272392 0.1711140), wk = 0.0035211 k( 193) = ( 0.4133333 0.4387862 0.1711140), wk = 0.0035211 k( 194) = ( 0.4066667 0.4503332 0.1711140), wk = 0.0035211 k( 195) = ( 0.4000000 0.4618802 0.1711140), wk = 0.0035211 k( 196) = ( 0.3933333 0.4734272 0.1711140), wk = 0.0035211 k( 197) = ( 0.3866667 0.4849742 0.1711140), wk = 0.0035211 k( 198) = ( 0.3800000 0.4965212 0.1711140), wk = 0.0035211 k( 199) = ( 0.3733333 0.5080682 0.1711140), wk = 0.0035211 k( 200) = ( 0.3666667 0.5196152 0.1711140), wk = 0.0035211 k( 201) = ( 0.3600000 0.5311622 0.1711140), wk = 0.0035211 k( 202) = ( 0.3533333 0.5427092 0.1711140), wk = 0.0035211 k( 203) = ( 0.3466667 0.5542563 0.1711140), wk = 0.0035211 k( 204) = ( 0.3400000 0.5658033 0.1711140), wk = 0.0035211 k( 205) = ( 0.3333333 0.5773503 0.1711140), wk = 0.0035211 k( 206) = ( 0.3333333 0.5773503 0.1711140), wk = 0.0035211 k( 207) = ( 0.3266667 0.5658033 0.1711140), wk = 0.0035211 k( 208) = ( 0.3200000 0.5542563 0.1711140), wk = 0.0035211 k( 209) = ( 0.3133333 0.5427092 0.1711140), wk = 0.0035211 k( 210) = ( 0.3066667 0.5311623 0.1711140), wk = 0.0035211 k( 211) = ( 0.3000000 0.5196152 0.1711140), wk = 0.0035211 k( 212) = ( 0.2933333 0.5080682 0.1711140), wk = 0.0035211 k( 213) = ( 0.2866667 0.4965212 0.1711140), wk = 0.0035211 k( 214) = ( 0.2800000 0.4849742 0.1711140), wk = 0.0035211 k( 215) = ( 0.2733333 0.4734272 0.1711140), wk = 0.0035211 k( 216) = ( 0.2666667 0.4618802 0.1711140), wk = 0.0035211 k( 217) = ( 0.2600000 0.4503332 0.1711140), wk = 0.0035211 k( 218) = ( 0.2533333 0.4387862 0.1711140), wk = 0.0035211 k( 219) = ( 0.2466667 0.4272392 0.1711140), wk = 0.0035211 k( 220) = ( 0.2400000 0.4156922 0.1711140), wk = 0.0035211 k( 221) = ( 0.2333333 0.4041452 0.1711140), wk = 0.0035211 k( 222) = ( 0.2266667 0.3925982 0.1711140), wk = 0.0035211 k( 223) = ( 0.2200000 0.3810512 0.1711140), wk = 0.0035211 k( 224) = ( 0.2133333 0.3695042 0.1711140), wk = 0.0035211 k( 225) = ( 0.2066667 0.3579572 0.1711140), wk = 0.0035211 k( 226) = ( 0.2000000 0.3464102 0.1711140), wk = 0.0035211 k( 227) = ( 0.1933333 0.3348632 0.1711140), wk = 0.0035211 k( 228) = ( 0.1866667 0.3233162 0.1711140), wk = 0.0035211 k( 229) = ( 0.1800000 0.3117691 0.1711140), wk = 0.0035211 k( 230) = ( 0.1733333 0.3002221 0.1711140), wk = 0.0035211 k( 231) = ( 0.1666667 0.2886751 0.1711140), wk = 0.0035211 k( 232) = ( 0.1600000 0.2771281 0.1711140), wk = 0.0035211 k( 233) = ( 0.1533333 0.2655811 0.1711140), wk = 0.0035211 k( 234) = ( 0.1466667 0.2540341 0.1711140), wk = 0.0035211 k( 235) = ( 0.1400000 0.2424871 0.1711140), wk = 0.0035211 k( 236) = ( 0.1333333 0.2309401 0.1711140), wk = 0.0035211 k( 237) = ( 0.1266667 0.2193931 0.1711140), wk = 0.0035211 k( 238) = ( 0.1200000 0.2078461 0.1711140), wk = 0.0035211 k( 239) = ( 0.1133333 0.1962991 0.1711140), wk = 0.0035211 k( 240) = ( 0.1066667 0.1847521 0.1711140), wk = 0.0035211 k( 241) = ( 0.1000000 0.1732051 0.1711140), wk = 0.0035211 k( 242) = ( 0.0933333 0.1616581 0.1711140), wk = 0.0035211 k( 243) = ( 0.0866667 0.1501111 0.1711140), wk = 0.0035211 k( 244) = ( 0.0800000 0.1385641 0.1711140), wk = 0.0035211 k( 245) = ( 0.0733333 0.1270171 0.1711140), wk = 0.0035211 k( 246) = ( 0.0666667 0.1154701 0.1711140), wk = 0.0035211 k( 247) = ( 0.0600000 0.1039230 0.1711140), wk = 0.0035211 k( 248) = ( 0.0533333 0.0923760 0.1711140), wk = 0.0035211 k( 249) = ( 0.0466667 0.0808290 0.1711140), wk = 0.0035211 k( 250) = ( 0.0400000 0.0692820 0.1711140), wk = 0.0035211 k( 251) = ( 0.0333333 0.0577350 0.1711140), wk = 0.0035211 k( 252) = ( 0.0266667 0.0461880 0.1711140), wk = 0.0035211 k( 253) = ( 0.0200000 0.0346410 0.1711140), wk = 0.0035211 k( 254) = ( 0.0133333 0.0230940 0.1711140), wk = 0.0035211 k( 255) = ( 0.0066667 0.0115470 0.1711140), wk = 0.0035211 k( 256) = ( 0.0000000 0.0000000 0.1711140), wk = 0.0035211 k( 257) = ( 0.5000000 0.2886751 0.1711140), wk = 0.0035211 k( 258) = ( 0.5000000 0.2886751 0.1579514), wk = 0.0035211 k( 259) = ( 0.5000000 0.2886751 0.1447888), wk = 0.0035211 k( 260) = ( 0.5000000 0.2886751 0.1316261), wk = 0.0035211 k( 261) = ( 0.5000000 0.2886751 0.1184635), wk = 0.0035211 k( 262) = ( 0.5000000 0.2886751 0.1053009), wk = 0.0035211 k( 263) = ( 0.5000000 0.2886751 0.0921383), wk = 0.0035211 k( 264) = ( 0.5000000 0.2886751 0.0789757), wk = 0.0035211 k( 265) = ( 0.5000000 0.2886751 0.0658131), wk = 0.0035211 k( 266) = ( 0.5000000 0.2886751 0.0526505), wk = 0.0035211 k( 267) = ( 0.5000000 0.2886751 0.0394878), wk = 0.0035211 k( 268) = ( 0.5000000 0.2886751 0.0263252), wk = 0.0035211 k( 269) = ( 0.5000000 0.2886751 0.0131626), wk = 0.0035211 k( 270) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0035211 k( 271) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0035211 k( 272) = ( 0.3333333 0.5773503 0.0131626), wk = 0.0035211 k( 273) = ( 0.3333333 0.5773503 0.0263252), wk = 0.0035211 k( 274) = ( 0.3333333 0.5773503 0.0394878), wk = 0.0035211 k( 275) = ( 0.3333333 0.5773503 0.0526505), wk = 0.0035211 k( 276) = ( 0.3333333 0.5773503 0.0658131), wk = 0.0035211 k( 277) = ( 0.3333333 0.5773503 0.0789757), wk = 0.0035211 k( 278) = ( 0.3333333 0.5773503 0.0921383), wk = 0.0035211 k( 279) = ( 0.3333333 0.5773503 0.1053009), wk = 0.0035211 k( 280) = ( 0.3333333 0.5773503 0.1184635), wk = 0.0035211 k( 281) = ( 0.3333333 0.5773503 0.1316261), wk = 0.0035211 k( 282) = ( 0.3333333 0.5773503 0.1447888), wk = 0.0035211 k( 283) = ( 0.3333333 0.5773503 0.1579514), wk = 0.0035211 k( 284) = ( 0.3333333 0.5773503 0.1711140), wk = 0.0035211 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 2) = ( 0.0116279 0.0000000 0.0000000), wk = 0.0035211 k( 3) = ( 0.0232558 0.0000000 -0.0000000), wk = 0.0035211 k( 4) = ( 0.0348837 0.0000000 -0.0000000), wk = 0.0035211 k( 5) = ( 0.0465116 0.0000000 -0.0000000), wk = 0.0035211 k( 6) = ( 0.0581395 0.0000000 -0.0000000), wk = 0.0035211 k( 7) = ( 0.0697674 0.0000000 -0.0000000), wk = 0.0035211 k( 8) = ( 0.0813954 0.0000000 -0.0000000), wk = 0.0035211 k( 9) = ( 0.0930233 0.0000000 -0.0000000), wk = 0.0035211 k( 10) = ( 0.1046512 -0.0000000 -0.0000000), wk = 0.0035211 k( 11) = ( 0.1162791 0.0000000 0.0000000), wk = 0.0035211 k( 12) = ( 0.1279070 0.0000000 0.0000000), wk = 0.0035211 k( 13) = ( 0.1395349 0.0000000 -0.0000000), wk = 0.0035211 k( 14) = ( 0.1511628 0.0000000 0.0000000), wk = 0.0035211 k( 15) = ( 0.1627907 0.0000000 -0.0000000), wk = 0.0035211 k( 16) = ( 0.1744186 0.0000000 -0.0000000), wk = 0.0035211 k( 17) = ( 0.1860465 0.0000000 -0.0000000), wk = 0.0035211 k( 18) = ( 0.1976744 0.0000000 0.0000000), wk = 0.0035211 k( 19) = ( 0.2093023 -0.0000000 -0.0000000), wk = 0.0035211 k( 20) = ( 0.2209302 0.0000000 0.0000000), wk = 0.0035211 k( 21) = ( 0.2325581 0.0000000 0.0000000), wk = 0.0035211 k( 22) = ( 0.2441860 0.0000000 -0.0000000), wk = 0.0035211 k( 23) = ( 0.2558140 0.0000000 0.0000000), wk = 0.0035211 k( 24) = ( 0.2674419 0.0000000 -0.0000000), wk = 0.0035211 k( 25) = ( 0.2790698 -0.0000000 -0.0000000), wk = 0.0035211 k( 26) = ( 0.2906977 -0.0000000 -0.0000000), wk = 0.0035211 k( 27) = ( 0.3023256 0.0000000 0.0000000), wk = 0.0035211 k( 28) = ( 0.3139535 0.0000000 -0.0000000), wk = 0.0035211 k( 29) = ( 0.3255814 0.0000000 -0.0000000), wk = 0.0035211 k( 30) = ( 0.3372093 0.0000000 0.0000000), wk = 0.0035211 k( 31) = ( 0.3488372 0.0000000 -0.0000000), wk = 0.0035211 k( 32) = ( 0.3604651 0.0000000 -0.0000000), wk = 0.0035211 k( 33) = ( 0.3720930 0.0000000 -0.0000000), wk = 0.0035211 k( 34) = ( 0.3837209 0.0000000 0.0000000), wk = 0.0035211 k( 35) = ( 0.3953488 0.0000000 0.0000000), wk = 0.0035211 k( 36) = ( 0.4069767 0.0000000 0.0000000), wk = 0.0035211 k( 37) = ( 0.4186047 0.0000000 0.0000000), wk = 0.0035211 k( 38) = ( 0.4302326 -0.0000000 -0.0000000), wk = 0.0035211 k( 39) = ( 0.4418605 0.0000000 0.0000000), wk = 0.0035211 k( 40) = ( 0.4534884 0.0000000 -0.0000000), wk = 0.0035211 k( 41) = ( 0.4651163 0.0000000 0.0000000), wk = 0.0035211 k( 42) = ( 0.4767442 -0.0000000 -0.0000000), wk = 0.0035211 k( 43) = ( 0.4883721 0.0000000 0.0000000), wk = 0.0035211 k( 44) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0035211 k( 45) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0035211 k( 46) = ( 0.4933333 0.0133333 0.0000000), wk = 0.0035211 k( 47) = ( 0.4866667 0.0266667 -0.0000000), wk = 0.0035211 k( 48) = ( 0.4800000 0.0400000 -0.0000000), wk = 0.0035211 k( 49) = ( 0.4733333 0.0533333 -0.0000000), wk = 0.0035211 k( 50) = ( 0.4666667 0.0666667 -0.0000000), wk = 0.0035211 k( 51) = ( 0.4600000 0.0800000 0.0000000), wk = 0.0035211 k( 52) = ( 0.4533333 0.0933333 0.0000000), wk = 0.0035211 k( 53) = ( 0.4466667 0.1066667 0.0000000), wk = 0.0035211 k( 54) = ( 0.4400000 0.1200000 0.0000000), wk = 0.0035211 k( 55) = ( 0.4333333 0.1333333 0.0000000), wk = 0.0035211 k( 56) = ( 0.4266667 0.1466667 -0.0000000), wk = 0.0035211 k( 57) = ( 0.4200000 0.1600000 0.0000000), wk = 0.0035211 k( 58) = ( 0.4133333 0.1733333 0.0000000), wk = 0.0035211 k( 59) = ( 0.4066667 0.1866667 -0.0000000), wk = 0.0035211 k( 60) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0035211 k( 61) = ( 0.3933333 0.2133333 -0.0000000), wk = 0.0035211 k( 62) = ( 0.3866667 0.2266667 0.0000000), wk = 0.0035211 k( 63) = ( 0.3800000 0.2400000 -0.0000000), wk = 0.0035211 k( 64) = ( 0.3733333 0.2533333 -0.0000000), wk = 0.0035211 k( 65) = ( 0.3666667 0.2666667 -0.0000000), wk = 0.0035211 k( 66) = ( 0.3600000 0.2800000 0.0000000), wk = 0.0035211 k( 67) = ( 0.3533333 0.2933333 0.0000000), wk = 0.0035211 k( 68) = ( 0.3466667 0.3066667 0.0000000), wk = 0.0035211 k( 69) = ( 0.3400000 0.3200000 -0.0000000), wk = 0.0035211 k( 70) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0035211 k( 71) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0035211 k( 72) = ( 0.3266667 0.3266667 0.0000000), wk = 0.0035211 k( 73) = ( 0.3200000 0.3200000 -0.0000000), wk = 0.0035211 k( 74) = ( 0.3133333 0.3133333 0.0000000), wk = 0.0035211 k( 75) = ( 0.3066667 0.3066667 -0.0000000), wk = 0.0035211 k( 76) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0035211 k( 77) = ( 0.2933333 0.2933333 0.0000000), wk = 0.0035211 k( 78) = ( 0.2866667 0.2866667 -0.0000000), wk = 0.0035211 k( 79) = ( 0.2800000 0.2800000 0.0000000), wk = 0.0035211 k( 80) = ( 0.2733333 0.2733333 0.0000000), wk = 0.0035211 k( 81) = ( 0.2666667 0.2666667 -0.0000000), wk = 0.0035211 k( 82) = ( 0.2600000 0.2600000 0.0000000), wk = 0.0035211 k( 83) = ( 0.2533333 0.2533333 -0.0000000), wk = 0.0035211 k( 84) = ( 0.2466667 0.2466667 0.0000000), wk = 0.0035211 k( 85) = ( 0.2400000 0.2400000 -0.0000000), wk = 0.0035211 k( 86) = ( 0.2333333 0.2333333 0.0000000), wk = 0.0035211 k( 87) = ( 0.2266667 0.2266667 0.0000000), wk = 0.0035211 k( 88) = ( 0.2200000 0.2200000 0.0000000), wk = 0.0035211 k( 89) = ( 0.2133333 0.2133333 0.0000000), wk = 0.0035211 k( 90) = ( 0.2066667 0.2066667 0.0000000), wk = 0.0035211 k( 91) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0035211 k( 92) = ( 0.1933333 0.1933333 0.0000000), wk = 0.0035211 k( 93) = ( 0.1866667 0.1866667 -0.0000000), wk = 0.0035211 k( 94) = ( 0.1800000 0.1800000 0.0000000), wk = 0.0035211 k( 95) = ( 0.1733333 0.1733333 0.0000000), wk = 0.0035211 k( 96) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0035211 k( 97) = ( 0.1600000 0.1600000 -0.0000000), wk = 0.0035211 k( 98) = ( 0.1533333 0.1533333 0.0000000), wk = 0.0035211 k( 99) = ( 0.1466667 0.1466667 -0.0000000), wk = 0.0035211 k( 100) = ( 0.1400000 0.1400000 0.0000000), wk = 0.0035211 k( 101) = ( 0.1333333 0.1333333 -0.0000000), wk = 0.0035211 k( 102) = ( 0.1266667 0.1266667 -0.0000000), wk = 0.0035211 k( 103) = ( 0.1200000 0.1200000 -0.0000000), wk = 0.0035211 k( 104) = ( 0.1133333 0.1133333 -0.0000000), wk = 0.0035211 k( 105) = ( 0.1066667 0.1066667 0.0000000), wk = 0.0035211 k( 106) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0035211 k( 107) = ( 0.0933333 0.0933333 -0.0000000), wk = 0.0035211 k( 108) = ( 0.0866667 0.0866667 0.0000000), wk = 0.0035211 k( 109) = ( 0.0800000 0.0800000 -0.0000000), wk = 0.0035211 k( 110) = ( 0.0733333 0.0733333 -0.0000000), wk = 0.0035211 k( 111) = ( 0.0666667 0.0666667 0.0000000), wk = 0.0035211 k( 112) = ( 0.0600000 0.0600000 -0.0000000), wk = 0.0035211 k( 113) = ( 0.0533333 0.0533333 0.0000000), wk = 0.0035211 k( 114) = ( 0.0466667 0.0466667 0.0000000), wk = 0.0035211 k( 115) = ( 0.0400000 0.0400000 -0.0000000), wk = 0.0035211 k( 116) = ( 0.0333333 0.0333333 0.0000000), wk = 0.0035211 k( 117) = ( 0.0266667 0.0266667 -0.0000000), wk = 0.0035211 k( 118) = ( 0.0200000 0.0200000 -0.0000000), wk = 0.0035211 k( 119) = ( 0.0133333 0.0133333 -0.0000000), wk = 0.0035211 k( 120) = ( 0.0066667 0.0066667 0.0000000), wk = 0.0035211 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 122) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 123) = ( 0.0000000 0.0000000 0.0384615), wk = 0.0035211 k( 124) = ( 0.0000000 0.0000000 0.0769231), wk = 0.0035211 k( 125) = ( 0.0000000 0.0000000 0.1153846), wk = 0.0035211 k( 126) = ( 0.0000000 0.0000000 0.1538461), wk = 0.0035211 k( 127) = ( 0.0000000 0.0000000 0.1923077), wk = 0.0035211 k( 128) = ( 0.0000000 0.0000000 0.2307692), wk = 0.0035211 k( 129) = ( 0.0000000 0.0000000 0.2692308), wk = 0.0035211 k( 130) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0035211 k( 131) = ( 0.0000000 0.0000000 0.3461539), wk = 0.0035211 k( 132) = ( 0.0000000 0.0000000 0.3846154), wk = 0.0035211 k( 133) = ( 0.0000000 0.0000000 0.4230769), wk = 0.0035211 k( 134) = ( 0.0000000 0.0000000 0.4615385), wk = 0.0035211 k( 135) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035211 k( 136) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035211 k( 137) = ( 0.0116279 0.0000000 0.5000000), wk = 0.0035211 k( 138) = ( 0.0232558 0.0000000 0.5000000), wk = 0.0035211 k( 139) = ( 0.0348837 0.0000000 0.5000000), wk = 0.0035211 k( 140) = ( 0.0465116 0.0000000 0.5000000), wk = 0.0035211 k( 141) = ( 0.0581395 0.0000000 0.5000000), wk = 0.0035211 k( 142) = ( 0.0697674 0.0000000 0.5000000), wk = 0.0035211 k( 143) = ( 0.0813954 0.0000000 0.5000000), wk = 0.0035211 k( 144) = ( 0.0930233 0.0000000 0.5000000), wk = 0.0035211 k( 145) = ( 0.1046512 -0.0000000 0.5000000), wk = 0.0035211 k( 146) = ( 0.1162791 0.0000000 0.5000000), wk = 0.0035211 k( 147) = ( 0.1279070 0.0000000 0.5000000), wk = 0.0035211 k( 148) = ( 0.1395349 0.0000000 0.5000000), wk = 0.0035211 k( 149) = ( 0.1511628 0.0000000 0.5000000), wk = 0.0035211 k( 150) = ( 0.1627907 0.0000000 0.5000000), wk = 0.0035211 k( 151) = ( 0.1744186 0.0000000 0.5000000), wk = 0.0035211 k( 152) = ( 0.1860465 0.0000000 0.5000000), wk = 0.0035211 k( 153) = ( 0.1976744 0.0000000 0.5000000), wk = 0.0035211 k( 154) = ( 0.2093023 -0.0000000 0.5000000), wk = 0.0035211 k( 155) = ( 0.2209302 0.0000000 0.5000000), wk = 0.0035211 k( 156) = ( 0.2325581 0.0000000 0.5000000), wk = 0.0035211 k( 157) = ( 0.2441860 0.0000000 0.5000000), wk = 0.0035211 k( 158) = ( 0.2558140 0.0000000 0.5000000), wk = 0.0035211 k( 159) = ( 0.2674419 0.0000000 0.5000000), wk = 0.0035211 k( 160) = ( 0.2790698 -0.0000000 0.5000000), wk = 0.0035211 k( 161) = ( 0.2906977 -0.0000000 0.5000000), wk = 0.0035211 k( 162) = ( 0.3023256 0.0000000 0.5000000), wk = 0.0035211 k( 163) = ( 0.3139535 0.0000000 0.5000000), wk = 0.0035211 k( 164) = ( 0.3255814 0.0000000 0.5000000), wk = 0.0035211 k( 165) = ( 0.3372093 0.0000000 0.5000000), wk = 0.0035211 k( 166) = ( 0.3488372 0.0000000 0.5000000), wk = 0.0035211 k( 167) = ( 0.3604651 0.0000000 0.5000000), wk = 0.0035211 k( 168) = ( 0.3720930 0.0000000 0.5000000), wk = 0.0035211 k( 169) = ( 0.3837209 0.0000000 0.5000000), wk = 0.0035211 k( 170) = ( 0.3953488 0.0000000 0.5000000), wk = 0.0035211 k( 171) = ( 0.4069767 0.0000000 0.5000000), wk = 0.0035211 k( 172) = ( 0.4186047 0.0000000 0.5000000), wk = 0.0035211 k( 173) = ( 0.4302326 -0.0000000 0.5000000), wk = 0.0035211 k( 174) = ( 0.4418605 0.0000000 0.5000000), wk = 0.0035211 k( 175) = ( 0.4534884 0.0000000 0.5000000), wk = 0.0035211 k( 176) = ( 0.4651163 0.0000000 0.5000000), wk = 0.0035211 k( 177) = ( 0.4767442 -0.0000000 0.5000000), wk = 0.0035211 k( 178) = ( 0.4883721 0.0000000 0.5000000), wk = 0.0035211 k( 179) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0035211 k( 180) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0035211 k( 181) = ( 0.4933333 0.0133333 0.5000000), wk = 0.0035211 k( 182) = ( 0.4866667 0.0266667 0.5000000), wk = 0.0035211 k( 183) = ( 0.4800000 0.0400000 0.5000000), wk = 0.0035211 k( 184) = ( 0.4733333 0.0533333 0.5000000), wk = 0.0035211 k( 185) = ( 0.4666667 0.0666667 0.5000000), wk = 0.0035211 k( 186) = ( 0.4600000 0.0800000 0.5000000), wk = 0.0035211 k( 187) = ( 0.4533333 0.0933333 0.5000000), wk = 0.0035211 k( 188) = ( 0.4466667 0.1066667 0.5000000), wk = 0.0035211 k( 189) = ( 0.4400000 0.1200000 0.5000000), wk = 0.0035211 k( 190) = ( 0.4333333 0.1333333 0.5000000), wk = 0.0035211 k( 191) = ( 0.4266667 0.1466667 0.5000000), wk = 0.0035211 k( 192) = ( 0.4200000 0.1600000 0.5000000), wk = 0.0035211 k( 193) = ( 0.4133333 0.1733333 0.5000000), wk = 0.0035211 k( 194) = ( 0.4066667 0.1866667 0.5000000), wk = 0.0035211 k( 195) = ( 0.4000000 0.2000000 0.5000000), wk = 0.0035211 k( 196) = ( 0.3933333 0.2133333 0.5000000), wk = 0.0035211 k( 197) = ( 0.3866667 0.2266667 0.5000000), wk = 0.0035211 k( 198) = ( 0.3800000 0.2400000 0.5000000), wk = 0.0035211 k( 199) = ( 0.3733333 0.2533333 0.5000000), wk = 0.0035211 k( 200) = ( 0.3666667 0.2666667 0.5000000), wk = 0.0035211 k( 201) = ( 0.3600000 0.2800000 0.5000000), wk = 0.0035211 k( 202) = ( 0.3533333 0.2933333 0.5000000), wk = 0.0035211 k( 203) = ( 0.3466667 0.3066667 0.5000000), wk = 0.0035211 k( 204) = ( 0.3400000 0.3200000 0.5000000), wk = 0.0035211 k( 205) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0035211 k( 206) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0035211 k( 207) = ( 0.3266667 0.3266667 0.5000000), wk = 0.0035211 k( 208) = ( 0.3200000 0.3200000 0.5000000), wk = 0.0035211 k( 209) = ( 0.3133333 0.3133333 0.5000000), wk = 0.0035211 k( 210) = ( 0.3066667 0.3066667 0.5000000), wk = 0.0035211 k( 211) = ( 0.3000000 0.3000000 0.5000000), wk = 0.0035211 k( 212) = ( 0.2933333 0.2933333 0.5000000), wk = 0.0035211 k( 213) = ( 0.2866667 0.2866667 0.5000000), wk = 0.0035211 k( 214) = ( 0.2800000 0.2800000 0.5000000), wk = 0.0035211 k( 215) = ( 0.2733333 0.2733333 0.5000000), wk = 0.0035211 k( 216) = ( 0.2666667 0.2666667 0.5000000), wk = 0.0035211 k( 217) = ( 0.2600000 0.2600000 0.5000000), wk = 0.0035211 k( 218) = ( 0.2533333 0.2533333 0.5000000), wk = 0.0035211 k( 219) = ( 0.2466667 0.2466667 0.5000000), wk = 0.0035211 k( 220) = ( 0.2400000 0.2400000 0.5000000), wk = 0.0035211 k( 221) = ( 0.2333333 0.2333333 0.5000000), wk = 0.0035211 k( 222) = ( 0.2266667 0.2266667 0.5000000), wk = 0.0035211 k( 223) = ( 0.2200000 0.2200000 0.5000000), wk = 0.0035211 k( 224) = ( 0.2133333 0.2133333 0.5000000), wk = 0.0035211 k( 225) = ( 0.2066667 0.2066667 0.5000000), wk = 0.0035211 k( 226) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0035211 k( 227) = ( 0.1933333 0.1933333 0.5000000), wk = 0.0035211 k( 228) = ( 0.1866667 0.1866667 0.5000000), wk = 0.0035211 k( 229) = ( 0.1800000 0.1800000 0.5000000), wk = 0.0035211 k( 230) = ( 0.1733333 0.1733333 0.5000000), wk = 0.0035211 k( 231) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0035211 k( 232) = ( 0.1600000 0.1600000 0.5000000), wk = 0.0035211 k( 233) = ( 0.1533333 0.1533333 0.5000000), wk = 0.0035211 k( 234) = ( 0.1466667 0.1466667 0.5000000), wk = 0.0035211 k( 235) = ( 0.1400000 0.1400000 0.5000000), wk = 0.0035211 k( 236) = ( 0.1333333 0.1333333 0.5000000), wk = 0.0035211 k( 237) = ( 0.1266667 0.1266667 0.5000000), wk = 0.0035211 k( 238) = ( 0.1200000 0.1200000 0.5000000), wk = 0.0035211 k( 239) = ( 0.1133333 0.1133333 0.5000000), wk = 0.0035211 k( 240) = ( 0.1066667 0.1066667 0.5000000), wk = 0.0035211 k( 241) = ( 0.1000000 0.1000000 0.5000000), wk = 0.0035211 k( 242) = ( 0.0933333 0.0933333 0.5000000), wk = 0.0035211 k( 243) = ( 0.0866667 0.0866667 0.5000000), wk = 0.0035211 k( 244) = ( 0.0800000 0.0800000 0.5000000), wk = 0.0035211 k( 245) = ( 0.0733333 0.0733333 0.5000000), wk = 0.0035211 k( 246) = ( 0.0666667 0.0666667 0.5000000), wk = 0.0035211 k( 247) = ( 0.0600000 0.0600000 0.5000000), wk = 0.0035211 k( 248) = ( 0.0533333 0.0533333 0.5000000), wk = 0.0035211 k( 249) = ( 0.0466667 0.0466667 0.5000000), wk = 0.0035211 k( 250) = ( 0.0400000 0.0400000 0.5000000), wk = 0.0035211 k( 251) = ( 0.0333333 0.0333333 0.5000000), wk = 0.0035211 k( 252) = ( 0.0266667 0.0266667 0.5000000), wk = 0.0035211 k( 253) = ( 0.0200000 0.0200000 0.5000000), wk = 0.0035211 k( 254) = ( 0.0133333 0.0133333 0.5000000), wk = 0.0035211 k( 255) = ( 0.0066667 0.0066667 0.5000000), wk = 0.0035211 k( 256) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035211 k( 257) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0035211 k( 258) = ( 0.5000000 0.0000000 0.4615385), wk = 0.0035211 k( 259) = ( 0.5000000 0.0000000 0.4230769), wk = 0.0035211 k( 260) = ( 0.5000000 0.0000000 0.3846154), wk = 0.0035211 k( 261) = ( 0.5000000 0.0000000 0.3461538), wk = 0.0035211 k( 262) = ( 0.5000000 0.0000000 0.3076923), wk = 0.0035211 k( 263) = ( 0.5000000 0.0000000 0.2692308), wk = 0.0035211 k( 264) = ( 0.5000000 0.0000000 0.2307692), wk = 0.0035211 k( 265) = ( 0.5000000 0.0000000 0.1923077), wk = 0.0035211 k( 266) = ( 0.5000000 0.0000000 0.1538462), wk = 0.0035211 k( 267) = ( 0.5000000 0.0000000 0.1153846), wk = 0.0035211 k( 268) = ( 0.5000000 0.0000000 0.0769231), wk = 0.0035211 k( 269) = ( 0.5000000 0.0000000 0.0384615), wk = 0.0035211 k( 270) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0035211 k( 271) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0035211 k( 272) = ( 0.3333333 0.3333333 0.0384615), wk = 0.0035211 k( 273) = ( 0.3333333 0.3333333 0.0769231), wk = 0.0035211 k( 274) = ( 0.3333333 0.3333333 0.1153846), wk = 0.0035211 k( 275) = ( 0.3333333 0.3333333 0.1538461), wk = 0.0035211 k( 276) = ( 0.3333333 0.3333333 0.1923077), wk = 0.0035211 k( 277) = ( 0.3333333 0.3333333 0.2307692), wk = 0.0035211 k( 278) = ( 0.3333333 0.3333333 0.2692308), wk = 0.0035211 k( 279) = ( 0.3333333 0.3333333 0.3076923), wk = 0.0035211 k( 280) = ( 0.3333333 0.3333333 0.3461538), wk = 0.0035211 k( 281) = ( 0.3333333 0.3333333 0.3846154), wk = 0.0035211 k( 282) = ( 0.3333333 0.3333333 0.4230769), wk = 0.0035211 k( 283) = ( 0.3333333 0.3333333 0.4615385), wk = 0.0035211 k( 284) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0035211 Dense grid: 73713 G-vectors FFT dimensions: ( 40, 40, 120) Smooth grid: 55049 G-vectors FFT dimensions: ( 36, 36, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 288, 44) NL pseudopotentials 0.29 Mb ( 144, 132) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1539) G-vector shells 0.01 Mb ( 780) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.77 Mb ( 288, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.18 Mb ( 132, 2, 44) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./BiTeCl.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 42.0 secs Computing kpt #: 2 total cpu time spent up to now is 43.7 secs Computing kpt #: 3 total cpu time spent up to now is 45.3 secs Computing kpt #: 4 total cpu time spent up to now is 47.0 secs Computing kpt #: 5 total cpu time spent up to now is 48.7 secs Computing kpt #: 6 total cpu time spent up to now is 50.4 secs Computing kpt #: 7 total cpu time spent up to now is 52.1 secs Computing kpt #: 8 total cpu time spent up to now is 53.6 secs Computing kpt #: 9 total cpu time spent up to now is 55.3 secs Computing kpt #: 10 total cpu time spent up to now is 57.0 secs Computing kpt #: 11 total cpu time spent up to now is 58.7 secs Computing kpt #: 12 total cpu time spent up to now is 60.4 secs Computing kpt #: 13 total cpu time spent up to now is 62.3 secs Computing kpt #: 14 total cpu time spent up to now is 64.2 secs Computing kpt #: 15 total cpu time spent up to now is 66.1 secs Computing kpt #: 16 total cpu time spent up to now is 68.2 secs Computing kpt #: 17 total cpu time spent up to now is 70.4 secs Computing kpt #: 18 total cpu time spent up to now is 72.5 secs Computing kpt #: 19 total cpu time spent up to now is 74.6 secs Computing kpt #: 20 total cpu time spent up to now is 77.3 secs Computing kpt #: 21 total cpu time spent up to now is 79.6 secs Computing kpt #: 22 total cpu time spent up to now is 82.2 secs Computing kpt #: 23 total cpu time spent up to now is 84.3 secs Computing kpt #: 24 total cpu time spent up to now is 86.1 secs Computing kpt #: 25 total cpu time spent up to now is 88.0 secs Computing kpt #: 26 total cpu time spent up to now is 90.0 secs Computing kpt #: 27 total cpu time spent up to now is 92.0 secs Computing kpt #: 28 total cpu time spent up to now is 94.0 secs Computing kpt #: 29 total cpu time spent up to now is 96.1 secs Computing kpt #: 30 total cpu time spent up to now is 98.4 secs Computing kpt #: 31 total cpu time spent up to now is 100.8 secs Computing kpt #: 32 total cpu time spent up to now is 103.1 secs Computing kpt #: 33 total cpu time spent up to now is 105.2 secs Computing kpt #: 34 total cpu time spent up to now is 107.6 secs Computing kpt #: 35 total cpu time spent up to now is 109.8 secs Computing kpt #: 36 total cpu time spent up to now is 111.9 secs Computing kpt #: 37 total cpu time spent up to now is 114.2 secs Computing kpt #: 38 total cpu time spent up to now is 116.3 secs Computing kpt #: 39 total cpu time spent up to now is 118.4 secs Computing kpt #: 40 total cpu time spent up to now is 120.3 secs Computing kpt #: 41 total cpu time spent up to now is 122.3 secs Computing kpt #: 42 total cpu time spent up to now is 124.2 secs Computing kpt #: 43 total cpu time spent up to now is 126.2 secs Computing kpt #: 44 total cpu time spent up to now is 128.3 secs Computing kpt #: 45 total cpu time spent up to now is 130.3 secs Computing kpt #: 46 total cpu time spent up to now is 132.4 secs Computing kpt #: 47 total cpu time spent up to now is 134.5 secs Computing kpt #: 48 total cpu time spent up to now is 136.4 secs Computing kpt #: 49 total cpu time spent up to now is 138.6 secs Computing kpt #: 50 total cpu time spent up to now is 140.8 secs Computing kpt #: 51 total cpu time spent up to now is 143.1 secs Computing kpt #: 52 total cpu time spent up to now is 145.3 secs Computing kpt #: 53 total cpu time spent up to now is 148.2 secs Computing kpt #: 54 total cpu time spent up to now is 150.3 secs Computing kpt #: 55 total cpu time spent up to now is 152.5 secs Computing kpt #: 56 total cpu time spent up to now is 155.2 secs Computing kpt #: 57 total cpu time spent up to now is 157.4 secs Computing kpt #: 58 total cpu time spent up to now is 159.5 secs Computing kpt #: 59 total cpu time spent up to now is 162.0 secs Computing kpt #: 60 total cpu time spent up to now is 163.6 secs Computing kpt #: 61 total cpu time spent up to now is 165.6 secs Computing kpt #: 62 total cpu time spent up to now is 167.6 secs Computing kpt #: 63 total cpu time spent up to now is 170.1 secs Computing kpt #: 64 total cpu time spent up to now is 172.1 secs Computing kpt #: 65 total cpu time spent up to now is 174.1 secs Computing kpt #: 66 total cpu time spent up to now is 176.2 secs Computing kpt #: 67 total cpu time spent up to now is 178.2 secs Computing kpt #: 68 total cpu time spent up to now is 179.9 secs Computing kpt #: 69 total cpu time spent up to now is 182.1 secs Computing kpt #: 70 total cpu time spent up to now is 183.8 secs Computing kpt #: 71 total cpu time spent up to now is 185.9 secs Computing kpt #: 72 total cpu time spent up to now is 188.0 secs Computing kpt #: 73 total cpu time spent up to now is 190.1 secs Computing kpt #: 74 total cpu time spent up to now is 191.8 secs Computing kpt #: 75 total cpu time spent up to now is 193.9 secs Computing kpt #: 76 total cpu time spent up to now is 195.5 secs Computing kpt #: 77 total cpu time spent up to now is 197.3 secs Computing kpt #: 78 total cpu time spent up to now is 199.4 secs Computing kpt #: 79 total cpu time spent up to now is 201.2 secs Computing kpt #: 80 total cpu time spent up to now is 203.0 secs Computing kpt #: 81 total cpu time spent up to now is 205.3 secs Computing kpt #: 82 total cpu time spent up to now is 207.7 secs Computing kpt #: 83 total cpu time spent up to now is 210.2 secs Computing kpt #: 84 total cpu time spent up to now is 212.4 secs Computing kpt #: 85 total cpu time spent up to now is 214.5 secs Computing kpt #: 86 total cpu time spent up to now is 216.6 secs Computing kpt #: 87 total cpu time spent up to now is 218.6 secs Computing kpt #: 88 total cpu time spent up to now is 220.7 secs Computing kpt #: 89 total cpu time spent up to now is 222.5 secs Computing kpt #: 90 total cpu time spent up to now is 224.3 secs Computing kpt #: 91 total cpu time spent up to now is 226.0 secs Computing kpt #: 92 total cpu time spent up to now is 227.7 secs Computing kpt #: 93 total cpu time spent up to now is 229.6 secs Computing kpt #: 94 total cpu time spent up to now is 231.6 secs Computing kpt #: 95 total cpu time spent up to now is 233.3 secs Computing kpt #: 96 total cpu time spent up to now is 235.4 secs Computing kpt #: 97 total cpu time spent up to now is 237.4 secs Computing kpt #: 98 total cpu time spent up to now is 239.4 secs Computing kpt #: 99 total cpu time spent up to now is 241.3 secs Computing kpt #: 100 total cpu time spent up to now is 243.2 secs Computing kpt #: 101 total cpu time spent up to now is 245.3 secs Computing kpt #: 102 total cpu time spent up to now is 247.2 secs Computing kpt #: 103 total cpu time spent up to now is 249.2 secs Computing kpt #: 104 total cpu time spent up to now is 251.1 secs Computing kpt #: 105 total cpu time spent up to now is 253.2 secs Computing kpt #: 106 total cpu time spent up to now is 255.4 secs Computing kpt #: 107 total cpu time spent up to now is 257.2 secs Computing kpt #: 108 total cpu time spent up to now is 259.0 secs Computing kpt #: 109 total cpu time spent up to now is 260.8 secs Computing kpt #: 110 total cpu time spent up to now is 262.6 secs Computing kpt #: 111 total cpu time spent up to now is 264.3 secs Computing kpt #: 112 total cpu time spent up to now is 266.0 secs Computing kpt #: 113 total cpu time spent up to now is 268.2 secs Computing kpt #: 114 total cpu time spent up to now is 270.0 secs Computing kpt #: 115 total cpu time spent up to now is 271.6 secs Computing kpt #: 116 total cpu time spent up to now is 273.3 secs Computing kpt #: 117 total cpu time spent up to now is 275.0 secs Computing kpt #: 118 total cpu time spent up to now is 277.0 secs Computing kpt #: 119 total cpu time spent up to now is 278.5 secs Computing kpt #: 120 total cpu time spent up to now is 280.0 secs Computing kpt #: 121 total cpu time spent up to now is 281.4 secs Computing kpt #: 122 total cpu time spent up to now is 283.1 secs Computing kpt #: 123 total cpu time spent up to now is 284.6 secs Computing kpt #: 124 total cpu time spent up to now is 286.3 secs Computing kpt #: 125 total cpu time spent up to now is 287.9 secs Computing kpt #: 126 total cpu time spent up to now is 289.4 secs Computing kpt #: 127 total cpu time spent up to now is 290.9 secs Computing kpt #: 128 total cpu time spent up to now is 292.6 secs Computing kpt #: 129 total cpu time spent up to now is 294.1 secs Computing kpt #: 130 total cpu time spent up to now is 295.9 secs Computing kpt #: 131 total cpu time spent up to now is 297.8 secs Computing kpt #: 132 total cpu time spent up to now is 299.6 secs Computing kpt #: 133 total cpu time spent up to now is 301.1 secs Computing kpt #: 134 total cpu time spent up to now is 302.7 secs Computing kpt #: 135 total cpu time spent up to now is 304.1 secs Computing kpt #: 136 total cpu time spent up to now is 305.4 secs Computing kpt #: 137 total cpu time spent up to now is 307.3 secs Computing kpt #: 138 total cpu time spent up to now is 308.7 secs Computing kpt #: 139 total cpu time spent up to now is 310.3 secs Computing kpt #: 140 total cpu time spent up to now is 312.0 secs Computing kpt #: 141 total cpu time spent up to now is 313.6 secs Computing kpt #: 142 total cpu time spent up to now is 315.2 secs Computing kpt #: 143 total cpu time spent up to now is 316.9 secs Computing kpt #: 144 total cpu time spent up to now is 318.6 secs Computing kpt #: 145 total cpu time spent up to now is 320.3 secs Computing kpt #: 146 total cpu time spent up to now is 322.0 secs Computing kpt #: 147 total cpu time spent up to now is 323.8 secs Computing kpt #: 148 total cpu time spent up to now is 325.6 secs Computing kpt #: 149 total cpu time spent up to now is 327.3 secs Computing kpt #: 150 total cpu time spent up to now is 329.0 secs Computing kpt #: 151 total cpu time spent up to now is 330.8 secs Computing kpt #: 152 total cpu time spent up to now is 332.5 secs Computing kpt #: 153 total cpu time spent up to now is 334.2 secs Computing kpt #: 154 total cpu time spent up to now is 335.9 secs Computing kpt #: 155 total cpu time spent up to now is 337.7 secs Computing kpt #: 156 total cpu time spent up to now is 339.4 secs Computing kpt #: 157 total cpu time spent up to now is 341.1 secs Computing kpt #: 158 total cpu time spent up to now is 343.0 secs Computing kpt #: 159 total cpu time spent up to now is 344.8 secs Computing kpt #: 160 total cpu time spent up to now is 346.6 secs Computing kpt #: 161 total cpu time spent up to now is 348.3 secs Computing kpt #: 162 total cpu time spent up to now is 350.2 secs Computing kpt #: 163 total cpu time spent up to now is 352.1 secs Computing kpt #: 164 total cpu time spent up to now is 353.9 secs Computing kpt #: 165 total cpu time spent up to now is 355.7 secs Computing kpt #: 166 total cpu time spent up to now is 357.6 secs Computing kpt #: 167 total cpu time spent up to now is 359.4 secs Computing kpt #: 168 total cpu time spent up to now is 361.2 secs Computing kpt #: 169 total cpu time spent up to now is 363.0 secs Computing kpt #: 170 total cpu time spent up to now is 364.8 secs Computing kpt #: 171 total cpu time spent up to now is 366.7 secs Computing kpt #: 172 total cpu time spent up to now is 368.4 secs Computing kpt #: 173 total cpu time spent up to now is 370.2 secs Computing kpt #: 174 total cpu time spent up to now is 371.9 secs Computing kpt #: 175 total cpu time spent up to now is 374.0 secs Computing kpt #: 176 total cpu time spent up to now is 376.0 secs Computing kpt #: 177 total cpu time spent up to now is 377.7 secs Computing kpt #: 178 total cpu time spent up to now is 379.3 secs Computing kpt #: 179 total cpu time spent up to now is 380.9 secs Computing kpt #: 180 total cpu time spent up to now is 382.7 secs Computing kpt #: 181 total cpu time spent up to now is 384.4 secs Computing kpt #: 182 total cpu time spent up to now is 386.2 secs Computing kpt #: 183 total cpu time spent up to now is 387.8 secs Computing kpt #: 184 total cpu time spent up to now is 389.5 secs Computing kpt #: 185 total cpu time spent up to now is 391.3 secs Computing kpt #: 186 total cpu time spent up to now is 393.0 secs Computing kpt #: 187 total cpu time spent up to now is 394.9 secs Computing kpt #: 188 total cpu time spent up to now is 396.7 secs Computing kpt #: 189 total cpu time spent up to now is 398.9 secs Computing kpt #: 190 total cpu time spent up to now is 402.2 secs Computing kpt #: 191 total cpu time spent up to now is 405.2 secs Computing kpt #: 192 total cpu time spent up to now is 407.3 secs Computing kpt #: 193 total cpu time spent up to now is 409.7 secs Computing kpt #: 194 total cpu time spent up to now is 411.8 secs Computing kpt #: 195 total cpu time spent up to now is 413.8 secs Computing kpt #: 196 total cpu time spent up to now is 415.9 secs Computing kpt #: 197 total cpu time spent up to now is 418.0 secs Computing kpt #: 198 total cpu time spent up to now is 419.7 secs Computing kpt #: 199 total cpu time spent up to now is 421.5 secs Computing kpt #: 200 total cpu time spent up to now is 423.2 secs Computing kpt #: 201 total cpu time spent up to now is 424.9 secs Computing kpt #: 202 total cpu time spent up to now is 426.8 secs Computing kpt #: 203 total cpu time spent up to now is 428.6 secs Computing kpt #: 204 total cpu time spent up to now is 430.3 secs Computing kpt #: 205 total cpu time spent up to now is 432.0 secs Computing kpt #: 206 total cpu time spent up to now is 433.8 secs Computing kpt #: 207 total cpu time spent up to now is 435.5 secs Computing kpt #: 208 total cpu time spent up to now is 437.2 secs Computing kpt #: 209 total cpu time spent up to now is 438.9 secs Computing kpt #: 210 total cpu time spent up to now is 440.7 secs Computing kpt #: 211 total cpu time spent up to now is 442.4 secs Computing kpt #: 212 total cpu time spent up to now is 444.1 secs Computing kpt #: 213 total cpu time spent up to now is 446.3 secs Computing kpt #: 214 total cpu time spent up to now is 448.0 secs Computing kpt #: 215 total cpu time spent up to now is 449.9 secs Computing kpt #: 216 total cpu time spent up to now is 451.7 secs Computing kpt #: 217 total cpu time spent up to now is 453.5 secs Computing kpt #: 218 total cpu time spent up to now is 456.1 secs Computing kpt #: 219 total cpu time spent up to now is 457.9 secs Computing kpt #: 220 total cpu time spent up to now is 459.6 secs Computing kpt #: 221 total cpu time spent up to now is 461.4 secs Computing kpt #: 222 total cpu time spent up to now is 463.1 secs Computing kpt #: 223 total cpu time spent up to now is 464.8 secs Computing kpt #: 224 total cpu time spent up to now is 466.6 secs Computing kpt #: 225 total cpu time spent up to now is 468.4 secs Computing kpt #: 226 total cpu time spent up to now is 470.4 secs Computing kpt #: 227 total cpu time spent up to now is 472.0 secs Computing kpt #: 228 total cpu time spent up to now is 473.7 secs Computing kpt #: 229 total cpu time spent up to now is 475.4 secs Computing kpt #: 230 total cpu time spent up to now is 477.2 secs Computing kpt #: 231 total cpu time spent up to now is 479.2 secs Computing kpt #: 232 total cpu time spent up to now is 481.2 secs Computing kpt #: 233 total cpu time spent up to now is 482.9 secs Computing kpt #: 234 total cpu time spent up to now is 484.6 secs Computing kpt #: 235 total cpu time spent up to now is 486.3 secs Computing kpt #: 236 total cpu time spent up to now is 487.9 secs Computing kpt #: 237 total cpu time spent up to now is 489.7 secs Computing kpt #: 238 total cpu time spent up to now is 491.7 secs Computing kpt #: 239 total cpu time spent up to now is 495.2 secs Computing kpt #: 240 total cpu time spent up to now is 496.8 secs Computing kpt #: 241 total cpu time spent up to now is 498.5 secs Computing kpt #: 242 total cpu time spent up to now is 500.6 secs Computing kpt #: 243 total cpu time spent up to now is 502.5 secs Computing kpt #: 244 total cpu time spent up to now is 504.2 secs Computing kpt #: 245 total cpu time spent up to now is 505.9 secs Computing kpt #: 246 total cpu time spent up to now is 508.1 secs Computing kpt #: 247 total cpu time spent up to now is 509.7 secs Computing kpt #: 248 total cpu time spent up to now is 511.4 secs Computing kpt #: 249 total cpu time spent up to now is 513.2 secs Computing kpt #: 250 total cpu time spent up to now is 514.8 secs Computing kpt #: 251 total cpu time spent up to now is 516.4 secs Computing kpt #: 252 total cpu time spent up to now is 518.1 secs Computing kpt #: 253 total cpu time spent up to now is 520.0 secs Computing kpt #: 254 total cpu time spent up to now is 521.6 secs Computing kpt #: 255 total cpu time spent up to now is 523.3 secs Computing kpt #: 256 total cpu time spent up to now is 525.0 secs Computing kpt #: 257 total cpu time spent up to now is 526.6 secs Computing kpt #: 258 total cpu time spent up to now is 528.3 secs Computing kpt #: 259 total cpu time spent up to now is 529.9 secs Computing kpt #: 260 total cpu time spent up to now is 531.5 secs Computing kpt #: 261 total cpu time spent up to now is 533.2 secs Computing kpt #: 262 total cpu time spent up to now is 534.9 secs Computing kpt #: 263 total cpu time spent up to now is 536.6 secs Computing kpt #: 264 total cpu time spent up to now is 538.6 secs Computing kpt #: 265 total cpu time spent up to now is 540.7 secs Computing kpt #: 266 total cpu time spent up to now is 542.8 secs Computing kpt #: 267 total cpu time spent up to now is 545.2 secs Computing kpt #: 268 total cpu time spent up to now is 546.9 secs Computing kpt #: 269 total cpu time spent up to now is 549.2 secs Computing kpt #: 270 total cpu time spent up to now is 551.1 secs Computing kpt #: 271 total cpu time spent up to now is 552.8 secs Computing kpt #: 272 total cpu time spent up to now is 554.5 secs Computing kpt #: 273 total cpu time spent up to now is 556.2 secs Computing kpt #: 274 total cpu time spent up to now is 558.0 secs Computing kpt #: 275 total cpu time spent up to now is 559.7 secs Computing kpt #: 276 total cpu time spent up to now is 561.7 secs Computing kpt #: 277 total cpu time spent up to now is 563.3 secs Computing kpt #: 278 total cpu time spent up to now is 565.0 secs Computing kpt #: 279 total cpu time spent up to now is 566.7 secs Computing kpt #: 280 total cpu time spent up to now is 568.4 secs Computing kpt #: 281 total cpu time spent up to now is 570.1 secs Computing kpt #: 282 total cpu time spent up to now is 572.0 secs Computing kpt #: 283 total cpu time spent up to now is 574.0 secs Computing kpt #: 284 total cpu time spent up to now is 575.7 secs ethr = 2.78E-11, avg # of iterations = 33.1 total cpu time spent up to now is 575.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6873 PWs) bands (ev): -10.4647 -10.4647 -10.4040 -10.4040 -8.0350 -8.0350 -7.8341 -7.8341 -4.2317 -4.2317 -3.9467 -3.9467 1.1551 1.1551 1.6586 1.6586 1.7198 1.7198 1.8883 1.8883 1.8975 1.8975 1.9159 1.9159 2.5051 2.5051 2.9871 2.9871 3.6574 3.6574 3.9262 3.9262 3.9517 3.9517 4.3065 4.3065 4.7809 4.7809 5.0907 5.0907 6.3686 6.3686 6.6082 6.6082 k = 0.0116 0.0067-0.0000 ( 6863 PWs) bands (ev): -10.4644 -10.4641 -10.4038 -10.4035 -8.0343 -8.0335 -7.8337 -7.8329 -4.2324 -4.2318 -3.9483 -3.9475 1.1498 1.1607 1.6490 1.6547 1.7093 1.7281 1.8687 1.8839 1.8874 1.8875 1.9196 1.9480 2.4825 2.5334 2.9783 2.9873 3.6537 3.6601 3.9197 3.9199 3.9350 3.9367 4.2697 4.3623 4.7325 4.8416 5.0906 5.1011 6.3645 6.3824 6.6084 6.6136 k = 0.0233 0.0134-0.0000 ( 6871 PWs) bands (ev): -10.4632 -10.4626 -10.4029 -10.4022 -8.0315 -8.0298 -7.8315 -7.8299 -4.2340 -4.2328 -3.9523 -3.9506 1.1449 1.1668 1.6280 1.6345 1.6965 1.7341 1.8323 1.8651 1.8843 1.8849 1.9301 1.9738 2.4696 2.5642 2.9608 2.9788 3.6488 3.6623 3.8823 3.8941 3.9064 3.9078 4.2545 4.4172 4.7077 4.9095 5.1013 5.1199 6.3709 6.4051 6.6133 6.6250 k = 0.0349 0.0201-0.0000 ( 6877 PWs) bands (ev): -10.4611 -10.4603 -10.4012 -10.4001 -8.0266 -8.0240 -7.8275 -7.8253 -4.2363 -4.2346 -3.9587 -3.9561 1.1402 1.1732 1.5968 1.5968 1.6817 1.7376 1.8028 1.8453 1.8788 1.8807 1.9359 1.9850 2.4697 2.5950 2.9347 2.9616 3.6422 3.6642 3.8157 3.8429 3.8770 3.8835 4.2505 4.4436 4.7248 4.9814 5.1226 5.1449 6.3883 6.4357 6.6217 6.6432 k = 0.0465 0.0269-0.0000 ( 6877 PWs) bands (ev): -10.4582 -10.4570 -10.3987 -10.3973 -8.0194 -8.0161 -7.8219 -7.8189 -4.2396 -4.2372 -3.9674 -3.9640 1.1355 1.1799 1.5444 1.5565 1.6646 1.7382 1.7799 1.8251 1.8704 1.8750 1.9361 1.9805 2.4834 2.6238 2.9006 2.9359 3.6334 3.6663 3.7428 3.7836 3.8396 3.8536 4.2481 4.4334 4.7857 5.0543 5.1535 5.1737 6.4172 6.4733 6.6325 6.6682 k = 0.0581 0.0336-0.0000 ( 6893 PWs) bands (ev): -10.4544 -10.4530 -10.3956 -10.3939 -8.0102 -8.0060 -7.8146 -7.8108 -4.2438 -4.2408 -3.9785 -3.9743 1.1307 1.1867 1.4826 1.5084 1.6452 1.7349 1.7602 1.8045 1.8583 1.8678 1.9301 1.9635 2.5073 2.6487 2.8595 2.9023 3.6202 3.6687 3.6723 3.7221 3.7950 3.8201 4.2424 4.4032 4.8698 5.1243 5.1929 5.2054 6.4574 6.5167 6.6443 6.7002 k = 0.0698 0.0403-0.0000 ( 6893 PWs) bands (ev): -10.4498 -10.4481 -10.3917 -10.3897 -7.9987 -7.9937 -7.8055 -7.8010 -4.2489 -4.2454 -3.9920 -3.9869 1.1254 1.1929 1.4158 1.4538 1.6235 1.7260 1.7407 1.7831 1.8422 1.8592 1.9180 1.9398 2.5354 2.6673 2.8144 2.8629 3.5870 3.6222 3.6608 3.6718 3.7457 3.7858 4.2319 4.3650 4.9608 5.1828 5.2399 5.2445 6.5084 6.5646 6.6560 6.7390 k = 0.0814 0.0470-0.0000 ( 6889 PWs) bands (ev): -10.4443 -10.4423 -10.3871 -10.3848 -7.9852 -7.9794 -7.7947 -7.7894 -4.2551 -4.2509 -4.0078 -4.0019 1.1194 1.1968 1.3483 1.3940 1.5992 1.7080 1.7196 1.7613 1.8232 1.8491 1.9005 1.9149 2.5584 2.6741 2.7718 2.8232 3.5278 3.5981 3.6028 3.6691 3.6988 3.7536 4.2163 4.3238 5.0508 5.2190 5.2941 5.2988 6.5690 6.6138 6.6686 6.7841 k = 0.0930 0.0537-0.0000 ( 6883 PWs) bands (ev): -10.4381 -10.4358 -10.3819 -10.3792 -7.9695 -7.9629 -7.7822 -7.7762 -4.2624 -4.2576 -4.0259 -4.0193 1.1119 1.1911 1.2888 1.3302 1.5720 1.6773 1.6956 1.7392 1.8045 1.8373 1.8786 1.8915 2.5617 2.6583 2.7449 2.7946 3.4681 3.5477 3.5731 3.6294 3.6887 3.7265 4.1958 4.2811 5.1348 5.2387 5.3555 5.3605 6.6377 6.6494 6.6951 6.8347 k = 0.1047 0.0604-0.0000 ( 6883 PWs) bands (ev): -10.4311 -10.4286 -10.3760 -10.3731 -7.9517 -7.9443 -7.7680 -7.7613 -4.2709 -4.2655 -4.0464 -4.0391 1.1020 1.1555 1.2585 1.2636 1.5414 1.6344 1.6684 1.7160 1.7887 1.8231 1.8543 1.8691 2.5343 2.6144 2.7451 2.7840 3.4112 3.4952 3.5427 3.5754 3.6938 3.7064 4.1711 4.2377 5.2099 5.2489 5.4219 5.4237 6.6596 6.7119 6.7463 6.8899 k = 0.1163 0.0671-0.0000 ( 6889 PWs) bands (ev): -10.4234 -10.4206 -10.3695 -10.3663 -7.9318 -7.9236 -7.7521 -7.7448 -4.2807 -4.2748 -4.0693 -4.0613 1.0875 1.0924 1.1965 1.2555 1.5069 1.5834 1.6376 1.6906 1.7758 1.8044 1.8306 1.8463 2.4858 2.5526 2.7630 2.7833 3.3565 3.4441 3.5077 3.5223 3.6931 3.7006 4.1428 4.1939 5.2520 5.2755 5.4806 5.4972 6.6612 6.7885 6.8052 6.9488 k = 0.1279 0.0738-0.0000 ( 6889 PWs) bands (ev): -10.4150 -10.4120 -10.3624 -10.3589 -7.9098 -7.9009 -7.7345 -7.7266 -4.2919 -4.2854 -4.0945 -4.0858 1.0210 1.0624 1.1344 1.2608 1.4676 1.5286 1.6039 1.6627 1.7643 1.7792 1.8108 1.8217 2.4306 2.4827 2.7846 2.7858 3.3028 3.3922 3.4701 3.4729 3.6853 3.7076 4.1116 4.1500 5.2492 5.3325 5.5359 5.5730 6.6603 6.8629 6.8657 7.0111 k = 0.1395 0.0806-0.0000 ( 6887 PWs) bands (ev): -10.4059 -10.4027 -10.3548 -10.3510 -7.8857 -7.8761 -7.7153 -7.7067 -4.3046 -4.2976 -4.1219 -4.1126 0.9477 1.0148 1.0885 1.2678 1.4232 1.4737 1.5683 1.6322 1.7493 1.7531 1.7937 1.7947 2.3761 2.4099 2.7847 2.8072 3.2493 3.3383 3.4287 3.4320 3.6815 3.7141 4.0782 4.1061 5.2418 5.3826 5.5879 5.6484 6.6594 6.9257 6.9299 7.0775 k = 0.1512 0.0873-0.0000 ( 6897 PWs) bands (ev): -10.3962 -10.3928 -10.3466 -10.3426 -7.8596 -7.8493 -7.6944 -7.6852 -4.3190 -4.3114 -4.1517 -4.1418 0.8743 0.9486 1.0537 1.2738 1.3741 1.4217 1.5318 1.5990 1.7168 1.7413 1.7652 1.7772 2.3262 2.3374 2.7828 2.8245 3.1953 3.2823 3.3896 3.3946 3.6806 3.7192 4.0431 4.0625 5.2310 5.4273 5.6368 5.7209 6.6599 6.9838 6.9854 7.1477 k = 0.1628 0.0940-0.0000 ( 6905 PWs) bands (ev): -10.3860 -10.3823 -10.3380 -10.3338 -7.8314 -7.8206 -7.6718 -7.6620 -4.3350 -4.3270 -4.1837 -4.1733 0.8016 0.8763 1.0166 1.2713 1.3269 1.3752 1.4955 1.5628 1.6825 1.7241 1.7379 1.7607 2.2673 2.2830 2.7785 2.8366 3.1404 3.2248 3.3546 3.3587 3.6813 3.7223 4.0071 4.0193 5.2182 5.4675 5.6829 5.7892 6.6631 7.0296 7.0389 7.2184 k = 0.1744 0.1007-0.0000 ( 6905 PWs) bands (ev): -10.3752 -10.3714 -10.3289 -10.3245 -7.8013 -7.7898 -7.6476 -7.6373 -4.3530 -4.3444 -4.2178 -4.2070 0.7301 0.8023 0.9720 1.2345 1.3068 1.3356 1.4602 1.5237 1.6466 1.6927 1.7222 1.7440 2.2015 2.2473 2.7718 2.8431 3.0845 3.1667 3.3225 3.3245 3.6825 3.7229 3.9706 3.9767 5.2048 5.5041 5.7263 5.8523 6.6697 7.0650 7.0901 7.2839 k = 0.1860 0.1074-0.0000 ( 6903 PWs) bands (ev): -10.3640 -10.3600 -10.3194 -10.3149 -7.7692 -7.7571 -7.6218 -7.6110 -4.3729 -4.3639 -4.2542 -4.2429 0.6602 0.7284 0.9193 1.1725 1.3030 1.3040 1.4267 1.4817 1.6095 1.6569 1.7092 1.7271 2.1412 2.2190 2.7628 2.8440 3.0278 3.1088 3.2921 3.2927 3.6830 3.7205 3.9340 3.9348 5.1923 5.5377 5.7672 5.9096 6.6798 7.0946 7.1371 7.3408 k = 0.1977 0.1141-0.0000 ( 6885 PWs) bands (ev): -10.3524 -10.3483 -10.3096 -10.3049 -7.7351 -7.7225 -7.5944 -7.5831 -4.3948 -4.3855 -4.2926 -4.2810 0.5920 0.6555 0.8593 1.1036 1.2761 1.2983 1.3972 1.4376 1.5717 1.6206 1.6963 1.7101 2.0873 2.1974 2.7518 2.8397 2.9709 3.0514 3.2615 3.2645 3.6817 3.7147 3.8938 3.8979 5.1818 5.5690 5.8059 5.9611 6.6935 7.1200 7.1797 7.3895 k = 0.2093 0.1208-0.0000 ( 6895 PWs) bands (ev): -10.3405 -10.3362 -10.2995 -10.2947 -7.6992 -7.6861 -7.5655 -7.5537 -4.4190 -4.4093 -4.3331 -4.3213 0.5260 0.5841 0.7939 1.0317 1.2525 1.2822 1.3742 1.3925 1.5350 1.5848 1.6831 1.6931 2.0403 2.1819 2.7387 2.8299 2.9144 2.9952 3.2324 3.2377 3.6772 3.7052 3.8539 3.8628 5.1745 5.5984 5.8424 6.0068 6.7103 7.1425 7.2180 7.4321 k = 0.2209 0.1276-0.0000 ( 6895 PWs) bands (ev): -10.3282 -10.3239 -10.2892 -10.2843 -7.6614 -7.6479 -7.5350 -7.5229 -4.4454 -4.4354 -4.3755 -4.3635 0.4621 0.5149 0.7250 0.9584 1.2298 1.2538 1.3485 1.3570 1.5018 1.5499 1.6697 1.6761 2.0003 2.1713 2.7236 2.8128 2.8615 2.9404 3.2046 3.2120 3.6684 3.6920 3.8153 3.8291 5.1712 5.6263 5.8768 6.0469 6.7298 7.1625 7.2525 7.4702 k = 0.2326 0.1343-0.0000 ( 6895 PWs) bands (ev): -10.3158 -10.3113 -10.2787 -10.2737 -7.6219 -7.6079 -7.5030 -7.4906 -4.4741 -4.4639 -4.4198 -4.4077 0.4006 0.4482 0.6540 0.8849 1.2048 1.2163 1.3082 1.3396 1.4748 1.5161 1.6560 1.6593 1.9670 2.1650 2.7065 2.7790 2.8226 2.8878 3.1780 3.1872 3.6546 3.6747 3.7785 3.7974 5.1723 5.6530 5.9092 6.0818 6.7513 7.1802 7.2833 7.5048 k = 0.2442 0.1410-0.0000 ( 6885 PWs) bands (ev): -10.3032 -10.2987 -10.2680 -10.2630 -7.5806 -7.5663 -7.4696 -7.4569 -4.5052 -4.4949 -4.4658 -4.4537 0.3415 0.3843 0.5823 0.8120 1.1732 1.1748 1.2744 1.3174 1.4554 1.4835 1.6422 1.6427 1.9401 2.1621 2.6870 2.7286 2.7986 2.8381 3.1525 3.1631 3.6349 3.6531 3.7439 3.7681 5.1783 5.6788 5.9395 6.1119 6.7741 7.1958 7.3108 7.5361 k = 0.2558 0.1477-0.0000 ( 6879 PWs) bands (ev): -10.2905 -10.2859 -10.2573 -10.2522 -7.5377 -7.5231 -7.4349 -7.4219 -4.5387 -4.5284 -4.5134 -4.5014 0.2850 0.3236 0.5109 0.7405 1.1268 1.1390 1.2477 1.2903 1.4423 1.4520 1.6261 1.6283 1.9194 2.1621 2.6647 2.6745 2.7777 2.7923 3.1277 3.1398 3.6096 3.6268 3.7123 3.7413 5.1889 5.7036 5.9678 6.1376 6.7978 7.2093 7.3352 7.5644 k = 0.2674 0.1544-0.0000 ( 6873 PWs) bands (ev): -10.2778 -10.2732 -10.2465 -10.2415 -7.4932 -7.4784 -7.3988 -7.3856 -4.5748 -4.5645 -4.5622 -4.5505 0.2309 0.2662 0.4407 0.6711 1.0783 1.0995 1.2263 1.2604 1.4217 1.4326 1.6095 1.6142 1.9044 2.1643 2.6209 2.6388 2.7517 2.7568 3.1037 3.1171 3.5793 3.5960 3.6839 3.7165 5.2041 5.7274 5.9941 6.1592 6.8218 7.2207 7.3568 7.5895 k = 0.2791 0.1611-0.0000 ( 6869 PWs) bands (ev): -10.2651 -10.2606 -10.2358 -10.2308 -7.4472 -7.4322 -7.3615 -7.3482 -4.6158 -4.6099 -4.6049 -4.5993 0.1792 0.2122 0.3723 0.6044 1.0292 1.0588 1.2077 1.2295 1.3923 1.4237 1.5925 1.5999 1.8949 2.1681 2.5690 2.6089 2.7171 2.7357 3.0803 3.0950 3.5450 3.5615 3.6585 3.6933 5.2233 5.7501 6.0185 6.1772 6.8457 7.2301 7.3757 7.6113 k = 0.2907 0.1678-0.0000 ( 6859 PWs) bands (ev): -10.2526 -10.2481 -10.2252 -10.2202 -7.3999 -7.3848 -7.3230 -7.3097 -4.6659 -4.6547 -4.6519 -4.6422 0.1298 0.1616 0.3066 0.5408 0.9802 1.0186 1.1902 1.1987 1.3640 1.4144 1.5750 1.5855 1.8905 2.1730 2.5199 2.5758 2.6884 2.7146 3.0573 3.0734 3.5078 3.5243 3.6352 3.6711 5.2461 5.7715 6.0409 6.1920 6.8694 7.2376 7.3920 7.6295 k = 0.3023 0.1745-0.0000 ( 6861 PWs) bands (ev): -10.2402 -10.2358 -10.2147 -10.2098 -7.3513 -7.3362 -7.2835 -7.2702 -4.7184 -4.7076 -4.6947 -4.6853 0.0827 0.1140 0.2443 0.4808 0.9325 0.9800 1.1685 1.1730 1.3368 1.4041 1.5566 1.5708 1.8908 2.1781 2.4745 2.5411 2.6642 2.6937 3.0347 3.0523 3.4685 3.4854 3.6137 3.6497 5.2718 5.7913 6.0615 6.2038 6.8927 7.2432 7.4059 7.6437 k = 0.3140 0.1813-0.0000 ( 6875 PWs) bands (ev): -10.2281 -10.2238 -10.2044 -10.1997 -7.3017 -7.2866 -7.2431 -7.2298 -4.7719 -4.7615 -4.7393 -4.7303 0.0376 0.0690 0.1864 0.4248 0.8866 0.9435 1.1393 1.1555 1.3107 1.3925 1.5374 1.5557 1.8952 2.1826 2.4339 2.5064 2.6435 2.6735 3.0123 3.0316 3.4279 3.4456 3.5936 3.6291 5.2999 5.8094 6.0804 6.2132 6.9154 7.2472 7.4174 7.6538 k = 0.3256 0.1880-0.0000 ( 6879 PWs) bands (ev): -10.2164 -10.2121 -10.1944 -10.1898 -7.2512 -7.2361 -7.2019 -7.1888 -4.8260 -4.8161 -4.7855 -4.7772 -0.0056 0.0260 0.1338 0.3731 0.8433 0.9094 1.1110 1.1373 1.2856 1.3798 1.5172 1.5402 1.9032 2.1851 2.3995 2.4732 2.6251 2.6541 2.9899 3.0113 3.3868 3.4055 3.5748 3.6092 5.3298 5.8254 6.0975 6.2204 6.9376 7.2496 7.4267 7.6594 k = 0.3372 0.1947-0.0000 ( 6863 PWs) bands (ev): -10.2050 -10.2009 -10.1848 -10.1803 -7.1999 -7.1850 -7.1601 -7.1472 -4.8803 -4.8710 -4.8333 -4.8255 -0.0470 -0.0162 0.0877 0.3256 0.8031 0.8781 1.0838 1.1184 1.2618 1.3660 1.4964 1.5243 1.9141 2.1842 2.3729 2.4423 2.6088 2.6359 2.9676 2.9913 3.3457 3.3656 3.5572 3.5902 5.3611 5.8392 6.1129 6.2258 6.9593 7.2508 7.4340 7.6608 k = 0.3488 0.2014-0.0000 ( 6869 PWs) bands (ev): -10.1940 -10.1901 -10.1755 -10.1712 -7.1483 -7.1336 -7.1179 -7.1054 -4.9346 -4.9260 -4.8823 -4.8752 -0.0866 -0.0579 0.0488 0.2825 0.7664 0.8497 1.0576 1.0986 1.2394 1.3511 1.4752 1.5079 1.9273 2.1786 2.3551 2.4140 2.5941 2.6192 2.9450 2.9716 3.3054 3.3263 3.5408 3.5721 5.3932 5.8505 6.1269 6.2296 6.9805 7.2508 7.4393 7.6582 k = 0.3605 0.2081-0.0000 ( 6879 PWs) bands (ev): -10.1836 -10.1799 -10.1666 -10.1626 -7.0965 -7.0821 -7.0755 -7.0634 -4.9886 -4.9807 -4.9322 -4.9258 -0.1245 -0.0992 0.0171 0.2435 0.7336 0.8242 1.0326 1.0777 1.2184 1.3353 1.4542 1.4911 1.9421 2.1686 2.3459 2.3889 2.5811 2.6045 2.9221 2.9520 3.2663 3.2881 3.5255 3.5550 5.4258 5.8592 6.1393 6.2322 7.0014 7.2501 7.4429 7.6519 k = 0.3721 0.2148-0.0000 ( 6869 PWs) bands (ev): -10.1738 -10.1702 -10.1582 -10.1544 -7.0450 -7.0330 -7.0309 -7.0217 -5.0417 -5.0346 -4.9824 -4.9769 -0.1604 -0.1394 -0.0080 0.2083 0.7051 0.8016 1.0085 1.0556 1.1991 1.3185 1.4339 1.4741 1.9581 2.1556 2.3433 2.3669 2.5697 2.5919 2.8987 2.9326 3.2291 3.2513 3.5115 3.5389 5.4584 5.8652 6.1505 6.2337 7.0219 7.2486 7.4450 7.6426 k = 0.3837 0.2215-0.0000 ( 6867 PWs) bands (ev): -10.1645 -10.1612 -10.1504 -10.1469 -6.9954 -6.9898 -6.9819 -6.9789 -5.0937 -5.0873 -5.0327 -5.0280 -0.1942 -0.1777 -0.0275 0.1766 0.6813 0.7820 0.9856 1.0324 1.1816 1.3007 1.4149 1.4571 1.9746 2.1417 2.3448 2.3484 2.5601 2.5820 2.8747 2.9131 3.1943 3.2164 3.4987 3.5239 5.4909 5.8684 6.1605 6.2345 7.0421 7.2467 7.4458 7.6308 k = 0.3953 0.2283-0.0000 ( 6871 PWs) bands (ev): -10.1560 -10.1530 -10.1431 -10.1399 -6.9522 -6.9420 -6.9410 -6.9302 -5.1440 -5.1383 -5.0823 -5.0784 -0.2258 -0.2133 -0.0420 0.1479 0.6622 0.7652 0.9637 1.0082 1.1663 1.2819 1.3978 1.4404 1.9912 2.1283 2.3332 2.3480 2.5523 2.5753 2.8501 2.8936 3.1623 3.1836 3.4872 3.5101 5.5230 5.8689 6.1693 6.2346 7.0621 7.2445 7.4455 7.6167 k = 0.4070 0.2350-0.0000 ( 6869 PWs) bands (ev): -10.1482 -10.1455 -10.1365 -10.1335 -6.9125 -6.9024 -6.8938 -6.8825 -5.1920 -5.1871 -5.1307 -5.1275 -0.2548 -0.2459 -0.0523 0.1217 0.6479 0.7512 0.9430 0.9832 1.1531 1.2624 1.3828 1.4242 2.0072 2.1165 2.3213 2.3513 2.5465 2.5719 2.8249 2.8737 3.1336 3.1535 3.4770 3.4974 5.5543 5.8666 6.1772 6.2342 7.0818 7.2422 7.4446 7.6009 k = 0.4186 0.2417-0.0000 ( 6887 PWs) bands (ev): -10.1412 -10.1387 -10.1305 -10.1279 -6.8750 -6.8658 -6.8475 -6.8371 -5.2372 -5.2329 -5.1770 -5.1746 -0.2810 -0.2750 -0.0588 0.0978 0.6386 0.7397 0.9235 0.9577 1.1422 1.2426 1.3701 1.4089 2.0221 2.1066 2.3129 2.3535 2.5428 2.5720 2.7996 2.8536 3.1084 3.1263 3.4680 3.4860 5.5849 5.8618 6.1843 6.2333 7.1011 7.2397 7.4434 7.5837 k = 0.4302 0.2484-0.0000 ( 6881 PWs) bands (ev): -10.1350 -10.1328 -10.1252 -10.1229 -6.8401 -6.8320 -6.8042 -6.7948 -5.2786 -5.2751 -5.2203 -5.2186 -0.3043 -0.3005 -0.0619 0.0757 0.6341 0.7302 0.9053 0.9325 1.1337 1.2230 1.3598 1.3947 2.0356 2.0986 2.3077 2.3541 2.5415 2.5754 2.7747 2.8331 3.0868 3.1022 3.4604 3.4759 5.6145 5.8544 6.1906 6.2320 7.1199 7.2370 7.4422 7.5654 k = 0.4419 0.2551-0.0000 ( 6881 PWs) bands (ev): -10.1296 -10.1278 -10.1206 -10.1187 -6.8086 -6.8016 -6.7648 -6.7566 -5.3158 -5.3129 -5.2598 -5.2587 -0.3244 -0.3221 -0.0619 0.0552 0.6340 0.7224 0.8886 0.9082 1.1277 1.2041 1.3518 1.3818 2.0472 2.0925 2.3056 2.3527 2.5425 2.5814 2.7509 2.8124 3.0688 3.0816 3.4541 3.4671 5.6430 5.8447 6.1962 6.2304 7.1380 7.2342 7.4417 7.5467 k = 0.4535 0.2618-0.0000 ( 6881 PWs) bands (ev): -10.1252 -10.1237 -10.1168 -10.1153 -6.7812 -6.7754 -6.7303 -6.7235 -5.3476 -5.3454 -5.2943 -5.2936 -0.3411 -0.3399 -0.0592 0.0362 0.6379 0.7155 0.8736 0.8859 1.1241 1.1865 1.3459 1.3705 2.0568 2.0879 2.3063 2.3497 2.5461 2.5884 2.7299 2.7916 3.0545 3.0646 3.4492 3.4596 5.6702 5.8327 6.2013 6.2284 7.1551 7.2309 7.4423 7.5280 k = 0.4651 0.2685-0.0000 ( 6885 PWs) bands (ev): -10.1217 -10.1206 -10.1138 -10.1126 -6.7586 -6.7542 -6.7017 -6.6965 -5.3735 -5.3719 -5.3227 -5.3224 -0.3543 -0.3537 -0.0540 0.0186 0.6453 0.7085 0.8608 0.8670 1.1231 1.1705 1.3421 1.3609 2.0643 2.0844 2.3093 2.3452 2.5522 2.5942 2.7138 2.7710 3.0437 3.0511 3.4456 3.4534 5.6961 5.8187 6.2059 6.2261 7.1709 7.2270 7.4446 7.5099 k = 0.4767 0.2752-0.0000 ( 6885 PWs) bands (ev): -10.1191 -10.1183 -10.1116 -10.1108 -6.7416 -6.7386 -6.6802 -6.6766 -5.3925 -5.3915 -5.3440 -5.3438 -0.3638 -0.3636 -0.0465 0.0024 0.6554 0.7005 0.8506 0.8528 1.1247 1.1565 1.3404 1.3530 2.0699 2.0818 2.3141 2.3396 2.5607 2.5956 2.7058 2.7511 3.0363 3.0412 3.4434 3.4486 5.7206 5.8026 6.2101 6.2235 7.1850 7.2220 7.4490 7.4932 k = 0.4884 0.2820-0.0000 ( 6885 PWs) bands (ev): -10.1174 -10.1171 -10.1101 -10.1098 -6.7308 -6.7293 -6.6664 -6.6646 -5.4042 -5.4036 -5.3571 -5.3571 -0.3696 -0.3695 -0.0369 -0.0123 0.6671 0.6907 0.8438 0.8441 1.1288 1.1449 1.3406 1.3470 2.0740 2.0795 2.3201 2.3333 2.5709 2.5910 2.7075 2.7328 3.0324 3.0348 3.4426 3.4452 5.7436 5.7847 6.2140 6.2206 7.1972 7.2156 7.4560 7.4783 k = 0.5000 0.2887-0.0000 ( 6882 PWs) bands (ev): -10.1168 -10.1168 -10.1095 -10.1095 -6.7266 -6.7266 -6.6612 -6.6612 -5.4079 -5.4079 -5.3616 -5.3616 -0.3715 -0.3715 -0.0255 -0.0255 0.6793 0.6793 0.8413 0.8413 1.1356 1.1356 1.3429 1.3429 2.0770 2.0770 2.3267 2.3267 2.5818 2.5818 2.7175 2.7175 3.0319 3.0319 3.4432 3.4432 5.7650 5.7650 6.2175 6.2175 7.2074 7.2074 7.4658 7.4658 k = 0.5000 0.2887-0.0000 ( 6882 PWs) bands (ev): -10.1168 -10.1168 -10.1095 -10.1095 -6.7266 -6.7266 -6.6612 -6.6612 -5.4079 -5.4079 -5.3616 -5.3616 -0.3715 -0.3715 -0.0255 -0.0255 0.6793 0.6793 0.8413 0.8413 1.1356 1.1356 1.3429 1.3429 2.0770 2.0770 2.3267 2.3267 2.5818 2.5818 2.7175 2.7175 3.0319 3.0319 3.4432 3.4432 5.7650 5.7650 6.2175 6.2175 7.2074 7.2074 7.4658 7.4658 k = 0.4933 0.3002-0.0000 ( 6882 PWs) bands (ev): -10.1167 -10.1166 -10.1095 -10.1094 -6.7257 -6.7253 -6.6602 -6.6598 -5.4091 -5.4089 -5.3625 -5.3624 -0.3709 -0.3703 -0.0330 -0.0177 0.6779 0.6806 0.8287 0.8508 1.1234 1.1438 1.3303 1.3445 2.0617 2.0902 2.3192 2.3417 2.5781 2.5814 2.7144 2.7202 3.0237 3.0441 3.4267 3.4530 5.7551 5.7879 6.2030 6.2376 7.1816 7.2338 7.4494 7.4849 k = 0.4867 0.3118-0.0000 ( 6874 PWs) bands (ev): -10.1163 -10.1161 -10.1091 -10.1089 -6.7226 -6.7218 -6.6570 -6.6560 -5.4126 -5.4121 -5.3652 -5.3649 -0.3684 -0.3673 -0.0404 -0.0097 0.6764 0.6814 0.8134 0.8570 1.1075 1.1478 1.3080 1.3353 2.0461 2.0980 2.3233 2.3603 2.5691 2.5771 2.7096 2.7261 3.0200 3.0596 3.4041 3.4555 5.7592 5.8222 6.1948 6.2627 7.1569 7.2608 7.4363 7.5062 k = 0.4800 0.3233-0.0000 ( 6884 PWs) bands (ev): -10.1158 -10.1154 -10.1086 -10.1082 -6.7173 -6.7162 -6.6514 -6.6500 -5.4182 -5.4176 -5.3696 -5.3692 -0.3642 -0.3625 -0.0477 -0.0013 0.6748 0.6811 0.7962 0.8597 1.0883 1.1477 1.2780 1.3160 2.0309 2.0985 2.3409 2.3780 2.5542 2.5668 2.7048 2.7385 3.0206 3.0777 3.3765 3.4506 5.7774 5.8653 6.1932 6.2916 7.1338 7.2884 7.4267 7.5290 k = 0.4733 0.3349-0.0000 ( 6876 PWs) bands (ev): -10.1149 -10.1145 -10.1077 -10.1073 -6.7098 -6.7083 -6.6435 -6.6417 -5.4261 -5.4253 -5.3758 -5.3752 -0.3581 -0.3560 -0.0550 0.0073 0.6730 0.6784 0.7783 0.8588 1.0662 1.1432 1.2429 1.2883 2.0163 2.0919 2.3706 2.3884 2.5375 2.5475 2.7031 2.7590 3.0250 3.0976 3.3447 3.4387 5.8092 5.9140 6.1984 6.3230 7.1134 7.3166 7.4213 7.5526 k = 0.4667 0.3464-0.0000 ( 6872 PWs) bands (ev): -10.1139 -10.1133 -10.1066 -10.1061 -6.7001 -6.6983 -6.6332 -6.6310 -5.4362 -5.4352 -5.3837 -5.3830 -0.3503 -0.3478 -0.0626 0.0160 0.6709 0.6712 0.7619 0.8541 1.0421 1.1339 1.2058 1.2537 2.0024 2.0808 2.3824 2.4083 2.5180 2.5279 2.7071 2.7867 3.0322 3.1192 3.3098 3.4208 5.8531 5.9642 6.2109 6.3551 7.0969 7.3455 7.4201 7.5752 k = 0.4600 0.3580-0.0000 ( 6868 PWs) bands (ev): -10.1126 -10.1120 -10.1053 -10.1047 -6.6883 -6.6861 -6.6207 -6.6181 -5.4486 -5.4474 -5.3935 -5.3927 -0.3408 -0.3380 -0.0705 0.0247 0.6576 0.6680 0.7489 0.8457 1.0170 1.1180 1.1712 1.2139 1.9891 2.0671 2.3548 2.4492 2.4801 2.5315 2.7171 2.8199 3.0414 3.1421 3.2725 3.3979 5.9075 6.0114 6.2313 6.3861 7.0858 7.3745 7.4237 7.5891 k = 0.4533 0.3695-0.0000 ( 6866 PWs) bands (ev): -10.1110 -10.1104 -10.1038 -10.1031 -6.6743 -6.6717 -6.6059 -6.6028 -5.4631 -5.4618 -5.4051 -5.4043 -0.3296 -0.3266 -0.0791 0.0332 0.6374 0.6641 0.7396 0.8334 0.9921 1.0925 1.1446 1.1703 1.9767 2.0521 2.3108 2.4323 2.4934 2.5445 2.7325 2.8562 3.0514 3.1663 3.2338 3.3719 5.9700 6.0512 6.2593 6.4141 7.0820 7.4018 7.4321 7.5758 k = 0.4467 0.3811-0.0000 ( 6870 PWs) bands (ev): -10.1093 -10.1086 -10.1021 -10.1014 -6.6581 -6.6552 -6.5888 -6.5854 -5.4799 -5.4785 -5.4187 -5.4178 -0.3168 -0.3140 -0.0883 0.0412 0.6125 0.6587 0.7316 0.8172 0.9691 1.0598 1.1242 1.1261 1.9653 2.0363 2.2574 2.3824 2.5326 2.5613 2.7526 2.8928 3.0614 3.1913 3.1956 3.3447 6.0376 6.0807 6.2934 6.4378 7.0871 7.4222 7.4456 7.5620 k = 0.4400 0.3926-0.0000 ( 6862 PWs) bands (ev): -10.1075 -10.1067 -10.1002 -10.0994 -6.6398 -6.6366 -6.5695 -6.5657 -5.4988 -5.4974 -5.4342 -5.4333 -0.3025 -0.3001 -0.0984 0.0484 0.5856 0.6512 0.7221 0.7974 0.9496 1.0253 1.0764 1.1121 1.9547 2.0192 2.1992 2.3305 2.5673 2.5791 2.7761 2.9253 3.0703 3.1591 3.2189 3.3192 6.0997 6.1066 6.3300 6.4569 7.1019 7.4279 7.4644 7.5681 k = 0.4333 0.4041-0.0000 ( 6868 PWs) bands (ev): -10.1054 -10.1047 -10.0982 -10.0974 -6.6193 -6.6159 -6.5479 -6.5438 -5.5199 -5.5185 -5.4517 -5.4509 -0.2867 -0.2853 -0.1095 0.0543 0.5589 0.6411 0.7090 0.7749 0.9351 0.9921 1.0278 1.1012 1.9439 1.9994 2.1401 2.2800 2.5961 2.5967 2.8005 2.9463 3.0769 3.1323 3.2473 3.2987 6.1091 6.1716 6.3659 6.4738 7.1261 7.4202 7.4888 7.5950 k = 0.4267 0.4157-0.0000 ( 6860 PWs) bands (ev): -10.1033 -10.1025 -10.0960 -10.0952 -6.5967 -6.5931 -6.5241 -6.5197 -5.5432 -5.5418 -5.4713 -5.4706 -0.2700 -0.2697 -0.1215 0.0588 0.5343 0.6279 0.6911 0.7503 0.9259 0.9614 0.9796 1.0933 1.9301 1.9748 2.0846 2.2346 2.6135 2.6190 2.8221 2.9454 3.0810 3.1239 3.2770 3.2864 6.1099 6.2243 6.3990 6.4943 7.1576 7.4081 7.5193 7.6332 k = 0.4200 0.4272-0.0000 ( 6854 PWs) bands (ev): -10.1011 -10.1003 -10.0937 -10.0929 -6.5721 -6.5682 -6.4982 -6.4934 -5.5687 -5.5673 -5.4930 -5.4924 -0.2547 -0.2515 -0.1346 0.0615 0.5133 0.6115 0.6687 0.7245 0.9153 0.9339 0.9385 1.0885 1.9070 1.9426 2.0405 2.1981 2.6294 2.6367 2.8354 2.9203 3.0848 3.1356 3.2843 3.3079 6.1031 6.2549 6.4291 6.5274 7.1929 7.3969 7.5560 7.6751 k = 0.4133 0.4388-0.0000 ( 6850 PWs) bands (ev): -10.0987 -10.0980 -10.0914 -10.0906 -6.5454 -6.5413 -6.4700 -6.4650 -5.5963 -5.5950 -5.5169 -5.5164 -0.2400 -0.2324 -0.1484 0.0628 0.4972 0.5922 0.6426 0.6975 0.8766 0.9106 0.9310 1.0867 1.8681 1.9016 2.0152 2.1726 2.6441 2.6495 2.8364 2.8803 3.0919 3.1580 3.2922 3.3394 6.0901 6.2595 6.4566 6.5765 7.2283 7.3884 7.5990 7.7147 k = 0.4067 0.4503-0.0000 ( 6846 PWs) bands (ev): -10.0964 -10.0957 -10.0891 -10.0883 -6.5167 -6.5124 -6.4398 -6.4346 -5.6259 -5.6248 -5.5429 -5.5426 -0.2269 -0.2126 -0.1628 0.0635 0.4865 0.5706 0.6139 0.6692 0.8306 0.8922 0.9352 1.0873 1.8167 1.8531 2.0063 2.1579 2.6574 2.6575 2.8248 2.8332 3.1043 3.1836 3.3079 3.3707 6.0721 6.2438 6.4821 6.6363 7.2607 7.3824 7.6471 7.7471 k = 0.4000 0.4619-0.0000 ( 6838 PWs) bands (ev): -10.0941 -10.0934 -10.0867 -10.0860 -6.4859 -6.4816 -6.4075 -6.4020 -5.6577 -5.6567 -5.5712 -5.5711 -0.2165 -0.1937 -0.1762 0.0650 0.4815 0.5479 0.5839 0.6393 0.7853 0.8794 0.9424 1.0899 1.7604 1.7999 2.0071 2.1521 2.6592 2.6693 2.7832 2.8048 3.1209 3.2092 3.3290 3.4010 6.0510 6.2156 6.5058 6.6999 7.2883 7.3786 7.6984 7.7725 k = 0.3933 0.4734-0.0000 ( 6848 PWs) bands (ev): -10.0918 -10.0911 -10.0844 -10.0837 -6.4533 -6.4488 -6.3732 -6.3676 -5.6914 -5.6906 -5.6020 -5.6018 -0.2099 -0.1951 -0.1691 0.0690 0.4813 0.5249 0.5534 0.6080 0.7420 0.8723 0.9507 1.0934 1.7041 1.7450 2.0132 2.1528 2.6525 2.6776 2.7342 2.7835 3.1395 3.2337 3.3534 3.4293 6.0282 6.1805 6.5281 6.7625 7.3107 7.3762 7.7500 7.7938 k = 0.3867 0.4850-0.0000 ( 6844 PWs) bands (ev): -10.0895 -10.0889 -10.0822 -10.0815 -6.4186 -6.4141 -6.3369 -6.3311 -5.7271 -5.7266 -5.6351 -5.6346 -0.2089 -0.2078 -0.1494 0.0772 0.4838 0.5024 0.5246 0.5762 0.7012 0.8706 0.9591 1.0969 1.6505 1.6910 2.0227 2.1584 2.6345 2.6649 2.7051 2.7672 3.1582 3.2566 3.3791 3.4546 6.0054 6.1421 6.5488 6.8214 7.3280 7.3748 7.7989 7.8130 k = 0.3800 0.4965-0.0000 ( 6844 PWs) bands (ev): -10.0874 -10.0869 -10.0800 -10.0795 -6.3821 -6.3776 -6.2986 -6.2927 -5.7646 -5.7644 -5.6705 -5.6696 -0.2225 -0.2102 -0.1297 0.0907 0.4770 0.4804 0.5088 0.5454 0.6633 0.8738 0.9664 1.0991 1.6014 1.6399 2.0343 2.1676 2.6059 2.6206 2.7079 2.7580 3.1760 3.2780 3.4045 3.4761 5.9837 6.1033 6.5678 6.8747 7.3411 7.3739 7.8313 7.8427 k = 0.3733 0.5081-0.0000 ( 6852 PWs) bands (ev): -10.0855 -10.0850 -10.0781 -10.0776 -6.3438 -6.3392 -6.2585 -6.2525 -5.8041 -5.8040 -5.7082 -5.7069 -0.2350 -0.2164 -0.1111 0.1096 0.4514 0.4584 0.5146 0.5179 0.6288 0.8813 0.9721 1.0988 1.5584 1.5934 2.0471 2.1795 2.5709 2.5733 2.7148 2.7538 3.1922 3.2977 3.4283 3.4933 5.9643 6.0658 6.5850 6.9215 7.3505 7.3732 7.8490 7.8793 k = 0.3667 0.5196-0.0000 ( 6848 PWs) bands (ev): -10.0837 -10.0833 -10.0763 -10.0759 -6.3036 -6.2991 -6.2166 -6.2106 -5.8455 -5.8450 -5.7480 -5.7464 -0.2459 -0.2250 -0.0942 0.1333 0.4220 0.4351 0.4961 0.5265 0.5979 0.8924 0.9753 1.0945 1.5230 1.5531 2.0601 2.1932 2.5290 2.5336 2.7217 2.7521 3.2068 3.3158 3.4496 3.5058 5.9480 6.0311 6.5999 6.9612 7.3570 7.3726 7.8664 7.9081 k = 0.3600 0.5312-0.0000 ( 6850 PWs) bands (ev): -10.0821 -10.0818 -10.0748 -10.0744 -6.2618 -6.2573 -6.1729 -6.1669 -5.8885 -5.8877 -5.7901 -5.7880 -0.2547 -0.2347 -0.0797 0.1609 0.3927 0.4103 0.4818 0.5392 0.5709 0.9067 0.9758 1.0855 1.4960 1.5198 2.0723 2.2078 2.4897 2.4973 2.7278 2.7512 3.2193 3.3321 3.4677 3.5134 5.9355 6.0004 6.6125 6.9935 7.3613 7.3718 7.8836 7.9292 k = 0.3533 0.5427-0.0000 ( 6854 PWs) bands (ev): -10.0808 -10.0806 -10.0735 -10.0732 -6.2183 -6.2139 -6.1277 -6.1217 -5.9330 -5.9318 -5.8341 -5.8316 -0.2613 -0.2443 -0.0681 0.1916 0.3649 0.3852 0.4747 0.5420 0.5567 0.9234 0.9740 1.0715 1.4774 1.4944 2.0826 2.2221 2.4573 2.4647 2.7331 2.7504 3.2297 3.3463 3.4823 3.5164 5.9272 5.9743 6.6225 7.0182 7.3640 7.3710 7.9005 7.9434 k = 0.3467 0.5543-0.0000 ( 6840 PWs) bands (ev): -10.0799 -10.0797 -10.0725 -10.0723 -6.1734 -6.1690 -6.0811 -6.0751 -5.9787 -5.9772 -5.8799 -5.8771 -0.2652 -0.2529 -0.0599 0.2240 0.3398 0.3612 0.4743 0.5234 0.5652 0.9417 0.9708 1.0535 1.4666 1.4767 2.0900 2.2344 2.4336 2.4384 2.7376 2.7492 3.2376 3.3580 3.4935 3.5155 5.9234 5.9536 6.6298 7.0355 7.3657 7.3701 7.9170 7.9520 k = 0.3400 0.5658-0.0000 ( 6840 PWs) bands (ev): -10.0792 -10.0792 -10.0719 -10.0718 -6.1278 -6.1231 -6.0342 -6.0307 -6.0233 -6.0218 -5.9266 -5.9239 -0.2662 -0.2597 -0.0551 0.2552 0.3202 0.3394 0.4799 0.5057 0.5723 0.9592 0.9680 1.0349 1.4619 1.4662 2.0940 2.2427 2.4195 2.4212 2.7414 2.7473 3.2426 3.3662 3.5015 3.5117 5.9239 5.9383 6.6342 7.0455 7.3669 7.3691 7.9324 7.9561 k = 0.3333 0.5774-0.0000 ( 6840 PWs) bands (ev): -10.0790 -10.0790 -10.0717 -10.0717 -6.0929 -6.0861 -6.0606 -6.0606 -5.9994 -5.9893 -5.9612 -5.9612 -0.2643 -0.2643 -0.0536 0.2707 0.3203 0.3203 0.4908 0.4908 0.5750 0.9675 0.9675 1.0250 1.4618 1.4618 2.0950 2.2455 2.4152 2.4152 2.7447 2.7447 3.2444 3.3693 3.5069 3.5069 5.9287 5.9287 6.6357 7.0488 7.3680 7.3680 7.9423 7.9565 k = 0.3333 0.5774-0.0000 ( 6840 PWs) bands (ev): -10.0790 -10.0790 -10.0717 -10.0717 -6.0929 -6.0861 -6.0606 -6.0606 -5.9994 -5.9893 -5.9612 -5.9612 -0.2643 -0.2643 -0.0536 0.2707 0.3203 0.3203 0.4908 0.4908 0.5750 0.9675 0.9675 1.0250 1.4618 1.4618 2.0950 2.2455 2.4152 2.4152 2.7447 2.7447 3.2444 3.3693 3.5069 3.5069 5.9287 5.9287 6.6357 7.0488 7.3680 7.3680 7.9423 7.9565 k = 0.3267 0.5658-0.0000 ( 6845 PWs) bands (ev): -10.0793 -10.0792 -10.0719 -10.0718 -6.1291 -6.1242 -6.0358 -6.0313 -6.0220 -6.0215 -5.9254 -5.9222 -0.2665 -0.2594 -0.0549 0.2622 0.3042 0.3480 0.4792 0.5064 0.5722 0.9559 0.9713 1.0356 1.4626 1.4647 2.0946 2.2434 2.4195 2.4200 2.7412 2.7476 3.2425 3.3656 3.5036 3.5106 5.9246 5.9375 6.6342 7.0457 7.3667 7.3694 7.9322 7.9540 k = 0.3200 0.5543-0.0000 ( 6841 PWs) bands (ev): -10.0800 -10.0798 -10.0726 -10.0724 -6.1786 -6.1736 -6.0875 -6.0807 -5.9739 -5.9720 -5.8742 -5.8706 -0.2659 -0.2514 -0.0582 0.2497 0.2913 0.3813 0.4725 0.5258 0.5639 0.9338 0.9802 1.0583 1.4673 1.4695 2.0948 2.2393 2.4305 2.4331 2.7370 2.7505 3.2366 3.3538 3.5033 3.5134 5.9256 5.9497 6.6299 7.0368 7.3651 7.3714 7.9155 7.9493 k = 0.3133 0.5427-0.0000 ( 6839 PWs) bands (ev): -10.0812 -10.0809 -10.0738 -10.0735 -6.2298 -6.2244 -6.1418 -6.1346 -5.9218 -5.9201 -5.8208 -5.8173 -0.2626 -0.2404 -0.0625 0.2394 0.2814 0.4076 0.4768 0.5480 0.5511 0.9097 0.9945 1.0852 1.4753 1.4757 2.0974 2.2360 2.4461 2.4513 2.7321 2.7539 3.2267 3.3342 3.5066 3.5159 5.9314 5.9650 6.6230 7.0228 7.3631 7.3743 7.8966 7.9427 k = 0.3067 0.5312-0.0000 ( 6839 PWs) bands (ev): -10.0829 -10.0825 -10.0755 -10.0750 -6.2819 -6.2759 -6.1978 -6.1899 -5.8682 -5.8669 -5.7660 -5.7629 -0.2565 -0.2265 -0.0670 0.2328 0.2746 0.4170 0.4994 0.5358 0.5716 0.8866 1.0135 1.1141 1.4831 1.4860 2.1039 2.2359 2.4640 2.4721 2.7267 2.7585 3.2131 3.3082 3.5127 3.5189 5.9413 5.9828 6.6135 7.0041 7.3606 7.3782 7.8765 7.9345 k = 0.3000 0.5196-0.0000 ( 6839 PWs) bands (ev): -10.0852 -10.0846 -10.0777 -10.0770 -6.3346 -6.3281 -6.2550 -6.2465 -5.8134 -5.8125 -5.7101 -5.7074 -0.2478 -0.2100 -0.0708 0.2304 0.2709 0.4153 0.5107 0.5426 0.5949 0.8664 1.0365 1.1442 1.4921 1.4993 2.1147 2.2399 2.4826 2.4937 2.7209 2.7649 3.1963 3.2774 3.5207 3.5226 5.9548 6.0023 6.6018 6.9813 7.3574 7.3833 7.8556 7.9249 k = 0.2933 0.5081-0.0000 ( 6849 PWs) bands (ev): -10.0881 -10.0873 -10.0804 -10.0796 -6.3878 -6.3808 -6.3132 -6.3041 -5.7575 -5.7571 -5.6533 -5.6512 -0.2364 -0.1911 -0.0730 0.2325 0.2703 0.4102 0.4928 0.5825 0.6158 0.8511 1.0626 1.1750 1.5032 1.5150 2.1301 2.2485 2.5000 2.5148 2.7150 2.7740 3.1773 3.2432 3.5273 3.5297 5.9710 6.0231 6.5881 6.9549 7.3536 7.3895 7.8344 7.9140 k = 0.2867 0.4965-0.0000 ( 6861 PWs) bands (ev): -10.0916 -10.0906 -10.0837 -10.0827 -6.4413 -6.4337 -6.3722 -6.3625 -5.7008 -5.7006 -5.5959 -5.5943 -0.2225 -0.1703 -0.0729 0.2393 0.2730 0.4044 0.4733 0.6262 0.6310 0.8435 1.0909 1.2063 1.5172 1.5335 2.1497 2.2616 2.5149 2.5338 2.7094 2.7865 3.1574 3.2072 3.5329 3.5393 5.9893 6.0446 6.5726 6.9253 7.3490 7.3970 7.8133 7.9020 k = 0.2800 0.4850-0.0000 ( 6869 PWs) bands (ev): -10.0957 -10.0945 -10.0876 -10.0863 -6.4950 -6.4868 -6.4319 -6.4216 -5.6436 -5.6429 -5.5379 -5.5369 -0.2062 -0.1483 -0.0697 0.2509 0.2791 0.3985 0.4543 0.6378 0.6712 0.8462 1.1209 1.2378 1.5346 1.5549 2.1730 2.2791 2.5265 2.5494 2.7044 2.8026 3.1383 3.1705 3.5393 3.5492 6.0088 6.0661 6.5555 6.8929 7.3436 7.4057 7.7927 7.8888 k = 0.2733 0.4734-0.0000 ( 6861 PWs) bands (ev): -10.1004 -10.0989 -10.0920 -10.0904 -6.5487 -6.5400 -6.4921 -6.4812 -5.5858 -5.5844 -5.4794 -5.4791 -0.1876 -0.1258 -0.0624 0.2673 0.2889 0.3931 0.4370 0.6355 0.7167 0.8601 1.1521 1.2694 1.5559 1.5795 2.1994 2.3005 2.5345 2.5606 2.7001 2.8215 3.1215 3.1346 3.5464 3.5592 6.0288 6.0871 6.5370 6.8582 7.3373 7.4155 7.7727 7.8745 k = 0.2667 0.4619-0.0000 ( 6855 PWs) bands (ev): -10.1058 -10.1041 -10.0970 -10.0951 -6.6023 -6.5932 -6.5525 -6.5412 -5.5273 -5.5252 -5.4211 -5.4207 -0.1667 -0.1041 -0.0500 0.2883 0.3026 0.3884 0.4218 0.6262 0.7624 0.8830 1.1839 1.3007 1.5815 1.6074 2.2281 2.3252 2.5392 2.5667 2.6960 2.8412 3.1019 3.1089 3.5540 3.5692 6.0483 6.1071 6.5172 6.8215 7.3303 7.4261 7.7537 7.8587 k = 0.2600 0.4503-0.0000 ( 6849 PWs) bands (ev): -10.1119 -10.1098 -10.1025 -10.1003 -6.6557 -6.6461 -6.6130 -6.6013 -5.4683 -5.4655 -5.3631 -5.3619 -0.1437 -0.0837 -0.0320 0.3137 0.3204 0.3847 0.4096 0.6128 0.8082 0.9121 1.2162 1.3319 1.6113 1.6387 2.2585 2.3527 2.5416 2.5679 2.6911 2.8578 3.0762 3.1022 3.5622 3.5792 6.0664 6.1256 6.4963 6.7831 7.3224 7.4373 7.7358 7.8411 k = 0.2533 0.4388-0.0000 ( 6853 PWs) bands (ev): -10.1186 -10.1162 -10.1086 -10.1061 -6.7088 -6.6989 -6.6735 -6.6614 -5.4090 -5.4055 -5.3052 -5.3033 -0.1185 -0.0639 -0.0093 0.3420 0.3425 0.3827 0.4013 0.5979 0.8537 0.9451 1.2485 1.3626 1.6454 1.6734 2.2896 2.3822 2.5426 2.5653 2.6842 2.8649 3.0636 3.1024 3.5707 3.5891 6.0822 6.1423 6.4743 6.7437 7.3137 7.4485 7.7191 7.8198 k = 0.2467 0.4272-0.0000 ( 6849 PWs) bands (ev): -10.1259 -10.1232 -10.1152 -10.1123 -6.7615 -6.7515 -6.7335 -6.7215 -5.3493 -5.3451 -5.2476 -5.2449 -0.0914 -0.0433 0.0165 0.3648 0.3687 0.3900 0.3986 0.5834 0.8989 0.9808 1.2807 1.3928 1.6834 1.7113 2.3207 2.4130 2.5437 2.5602 2.6747 2.8573 3.0688 3.1097 3.5797 3.5989 6.0948 6.1568 6.4513 6.7036 7.3043 7.4586 7.7036 7.7908 k = 0.2400 0.4157-0.0000 ( 6851 PWs) bands (ev): -10.1338 -10.1309 -10.1223 -10.1191 -6.8136 -6.8044 -6.7925 -6.7812 -5.2896 -5.2846 -5.1904 -5.1869 -0.0623 -0.0207 0.0441 0.3690 0.3973 0.3989 0.4240 0.5708 0.9436 1.0181 1.3125 1.4224 1.7250 1.7521 2.3506 2.4437 2.5461 2.5543 2.6630 2.8366 3.0902 3.1238 3.5889 3.6085 6.1032 6.1687 6.4274 6.6633 7.2942 7.4659 7.6892 7.7510 k = 0.2333 0.4041-0.0000 ( 6851 PWs) bands (ev): -10.1424 -10.1392 -10.1298 -10.1264 -6.8650 -6.8591 -6.8486 -6.8406 -5.2297 -5.2240 -5.1339 -5.1296 -0.0315 0.0044 0.0730 0.3704 0.4023 0.4324 0.4647 0.5614 0.9875 1.0565 1.3437 1.4514 1.7699 1.7955 2.3779 2.4715 2.5506 2.5516 2.6503 2.8082 3.1222 3.1435 3.5986 3.6181 6.1063 6.1779 6.4024 6.6234 7.2837 7.4675 7.6757 7.7069 k = 0.2267 0.3926-0.0000 ( 6851 PWs) bands (ev): -10.1515 -10.1481 -10.1379 -10.1342 -6.9163 -6.9159 -6.9009 -6.8993 -5.1700 -5.1636 -5.0782 -5.0731 0.0009 0.0322 0.1030 0.3745 0.4108 0.4680 0.5096 0.5571 1.0307 1.0956 1.3742 1.4795 1.8175 1.8407 2.4014 2.4907 2.5541 2.5617 2.6393 2.7765 3.1602 3.1676 3.6086 3.6276 6.1034 6.1840 6.3765 6.5844 7.2727 7.4585 7.6627 7.6679 k = 0.2200 0.3811-0.0000 ( 6861 PWs) bands (ev): -10.1612 -10.1576 -10.1464 -10.1424 -6.9742 -6.9663 -6.9570 -6.9511 -5.1105 -5.1034 -5.0234 -5.0176 0.0345 0.0625 0.1343 0.3826 0.4229 0.5018 0.5577 0.5616 1.0727 1.1352 1.4037 1.5066 1.8673 1.8869 2.4201 2.4968 2.5661 2.5775 2.6350 2.7444 3.1950 3.2019 3.6190 3.6370 6.0937 6.1870 6.3497 6.5468 7.2612 7.4341 7.6402 7.6499 k = 0.2133 0.3695-0.0000 ( 6857 PWs) bands (ev): -10.1714 -10.1676 -10.1552 -10.1511 -7.0316 -7.0181 -7.0116 -7.0001 -5.0514 -5.0435 -4.9699 -4.9634 0.0691 0.0947 0.1675 0.3955 0.4388 0.5262 0.5831 0.6083 1.1135 1.1750 1.4322 1.5328 1.9187 1.9332 2.4341 2.4961 2.5741 2.5988 2.6454 2.7136 3.2246 3.2457 3.6300 3.6463 6.0769 6.1865 6.3221 6.5107 7.2493 7.3942 7.6244 7.6367 k = 0.2067 0.3580-0.0000 ( 6861 PWs) bands (ev): -10.1821 -10.1781 -10.1645 -10.1602 -7.0883 -7.0732 -7.0610 -7.0479 -4.9927 -4.9842 -4.9176 -4.9105 0.1042 0.1279 0.2035 0.4138 0.4589 0.5418 0.6206 0.6610 1.1528 1.2149 1.4596 1.5579 1.9712 1.9782 2.4442 2.4955 2.5731 2.6239 2.6708 2.6862 3.2554 3.2909 3.6417 3.6555 6.0531 6.1822 6.2940 6.4762 7.2368 7.3434 7.6152 7.6227 k = 0.2000 0.3464-0.0000 ( 6879 PWs) bands (ev): -10.1933 -10.1891 -10.1741 -10.1696 -7.1440 -7.1285 -7.1082 -7.0947 -4.9346 -4.9255 -4.8669 -4.8591 0.1396 0.1611 0.2432 0.4374 0.4836 0.5577 0.6648 0.7152 1.1904 1.2548 1.4857 1.5818 2.0202 2.0242 2.4514 2.4990 2.5694 2.6459 2.6694 2.7030 3.2869 3.3369 3.6542 3.6648 6.0226 6.1737 6.2657 6.4427 7.2236 7.2868 7.6076 7.6077 k = 0.1933 0.3349-0.0000 ( 6863 PWs) bands (ev): -10.2048 -10.2005 -10.1840 -10.1793 -7.1986 -7.1829 -7.1540 -7.1403 -4.8773 -4.8676 -4.8178 -4.8094 0.1753 0.1936 0.2875 0.4660 0.5136 0.5779 0.7114 0.7706 1.2259 1.2944 1.5106 1.6044 2.0574 2.0769 2.4553 2.5094 2.5668 2.6404 2.6888 2.7377 3.3182 3.3831 3.6678 3.6740 5.9865 6.1604 6.2377 6.4098 7.2095 7.2278 7.5916 7.5987 k = 0.1867 0.3233-0.0000 ( 6853 PWs) bands (ev): -10.2166 -10.2122 -10.1942 -10.1894 -7.2519 -7.2363 -7.1986 -7.1848 -4.8208 -4.8106 -4.7705 -4.7616 0.2112 0.2253 0.3366 0.4987 0.5496 0.6035 0.7589 0.8267 1.2591 1.3337 1.5343 1.6258 2.0885 2.1288 2.4548 2.5284 2.5670 2.6349 2.7191 2.7732 3.3487 3.4294 3.6826 3.6832 5.9456 6.1417 6.2107 6.3769 7.1682 7.1942 7.5743 7.5875 k = 0.1800 0.3118-0.0000 ( 6859 PWs) bands (ev): -10.2288 -10.2243 -10.2046 -10.1997 -7.3041 -7.2884 -7.2419 -7.2281 -4.7653 -4.7546 -4.7250 -4.7157 0.2479 0.2567 0.3901 0.5345 0.5924 0.6348 0.8063 0.8831 1.2897 1.3724 1.5568 1.6458 2.1129 2.1793 2.4490 2.5550 2.5727 2.6405 2.7507 2.8087 3.3780 3.4752 3.6925 3.6989 5.9011 6.1172 6.1849 6.3432 7.1094 7.1776 7.5560 7.5739 k = 0.1733 0.3002-0.0000 ( 6859 PWs) bands (ev): -10.2412 -10.2366 -10.2152 -10.2102 -7.3548 -7.3393 -7.2839 -7.2701 -4.7109 -4.6999 -4.6815 -4.6720 0.2858 0.2883 0.4476 0.5728 0.6418 0.6716 0.8530 0.9394 1.3172 1.4105 1.5783 1.6644 2.1312 2.2278 2.4386 2.5715 2.6014 2.6582 2.7825 2.8440 3.4055 3.5202 3.7021 3.7170 5.8540 6.0877 6.1597 6.3084 7.0523 7.1597 7.5367 7.5581 k = 0.1667 0.2887-0.0000 ( 6853 PWs) bands (ev): -10.2538 -10.2491 -10.2259 -10.2208 -7.4041 -7.3887 -7.3245 -7.3108 -4.6577 -4.6470 -4.6396 -4.6304 0.3209 0.3255 0.5085 0.6135 0.6971 0.7135 0.8986 0.9953 1.3413 1.4478 1.5990 1.6817 2.1452 2.2743 2.4258 2.5818 2.6474 2.6863 2.8143 2.8787 3.4308 3.5637 3.7124 3.7371 5.8053 6.0543 6.1339 6.2721 6.9977 7.1405 7.5164 7.5407 k = 0.1600 0.2771-0.0000 ( 6857 PWs) bands (ev): -10.2665 -10.2618 -10.2368 -10.2316 -7.4519 -7.4367 -7.3638 -7.3502 -4.6060 -4.6023 -4.5931 -4.5910 0.3552 0.3673 0.5721 0.6566 0.7572 0.7603 0.9429 1.0504 1.3619 1.4841 1.6191 1.6975 2.1566 2.3181 2.4133 2.5946 2.7006 2.7228 2.8462 2.9129 3.4537 3.6048 3.7240 3.7593 5.7559 6.0181 6.1065 6.2339 6.9463 7.1201 7.4952 7.5216 k = 0.1533 0.2656-0.0000 ( 6875 PWs) bands (ev): -10.2792 -10.2746 -10.2476 -10.2425 -7.4981 -7.4831 -7.4016 -7.3883 -4.5650 -4.5571 -4.5525 -4.5429 0.3916 0.4117 0.6374 0.7023 0.8113 0.8211 0.9860 1.1045 1.3789 1.5193 1.6388 1.7119 2.1674 2.3565 2.4057 2.6104 2.7580 2.7655 2.8783 2.9465 3.4739 3.6416 3.7386 3.7838 5.7064 5.9797 6.0770 6.1937 6.8987 7.0989 7.4728 7.5010 k = 0.1467 0.2540-0.0000 ( 6883 PWs) bands (ev): -10.2920 -10.2874 -10.2584 -10.2533 -7.5426 -7.5279 -7.4380 -7.4249 -4.5304 -4.5202 -4.5059 -4.4940 0.4306 0.4589 0.7034 0.7504 0.8663 0.8875 1.0283 1.1576 1.3921 1.5531 1.6582 1.7250 2.1788 2.3736 2.4203 2.6290 2.8126 2.8180 2.9110 2.9798 3.4916 3.6713 3.7589 3.8103 5.6577 5.9396 6.0450 6.1514 6.8552 7.0769 7.4493 7.4787 k = 0.1400 0.2425-0.0000 ( 6885 PWs) bands (ev): -10.3047 -10.3001 -10.2692 -10.2641 -7.5855 -7.5711 -7.4729 -7.4601 -4.4980 -4.4878 -4.4587 -4.4467 0.4724 0.5091 0.7685 0.8008 0.9250 0.9554 1.0703 1.2097 1.4021 1.5855 1.6774 1.7367 2.1920 2.3710 2.4563 2.6499 2.8623 2.8788 2.9451 3.0133 3.5070 3.6917 3.7865 3.8388 5.6102 5.8982 6.0104 6.1068 6.8162 7.0546 7.4243 7.4538 k = 0.1333 0.2309-0.0000 ( 6903 PWs) bands (ev): -10.3173 -10.3128 -10.2799 -10.2749 -7.6266 -7.6126 -7.5064 -7.4938 -4.4681 -4.4579 -4.4132 -4.4012 0.5172 0.5622 0.8306 0.8533 0.9873 1.0233 1.1132 1.2611 1.4093 1.6162 1.6964 1.7472 2.2077 2.3674 2.4956 2.6725 2.9126 2.9386 2.9820 3.0480 3.5202 3.7045 3.8200 3.8690 5.5646 5.8557 5.9732 6.0598 6.7821 7.0320 7.3979 7.4246 k = 0.1267 0.2194-0.0000 ( 6899 PWs) bands (ev): -10.3297 -10.3253 -10.2904 -10.2854 -7.6659 -7.6523 -7.5382 -7.5261 -4.4403 -4.4304 -4.3695 -4.3575 0.5651 0.6183 0.8876 0.9073 1.0531 1.0897 1.1583 1.3120 1.4147 1.6452 1.7153 1.7566 2.2265 2.3666 2.5343 2.6956 2.9612 2.9957 3.0233 3.0854 3.5318 3.7123 3.8562 3.9006 5.5213 5.8123 5.9334 6.0102 6.7529 7.0094 7.3700 7.3883 k = 0.1200 0.2078-0.0000 ( 6891 PWs) bands (ev): -10.3418 -10.3376 -10.3007 -10.2958 -7.7033 -7.6903 -7.5685 -7.5568 -4.4147 -4.4051 -4.3276 -4.3158 0.6161 0.6770 0.9375 0.9623 1.1221 1.1528 1.2064 1.3630 1.4194 1.6723 1.7338 1.7652 2.2490 2.3697 2.5715 2.7179 3.0066 3.0478 3.0702 3.1275 3.5421 3.7169 3.8933 3.9334 5.4807 5.7682 5.8912 5.9579 6.7287 6.9867 7.3405 7.3430 k = 0.1133 0.1963-0.0000 ( 6907 PWs) bands (ev): -10.3537 -10.3496 -10.3107 -10.3060 -7.7389 -7.7264 -7.5973 -7.5860 -4.3913 -4.3820 -4.2877 -4.2762 0.6701 0.7382 0.9794 1.0171 1.1933 1.2108 1.2582 1.4134 1.4262 1.6973 1.7520 1.7732 2.2755 2.3773 2.6060 2.7380 3.0496 3.0943 3.1222 3.1753 3.5517 3.7191 3.9303 3.9672 5.4430 5.7237 5.8466 5.9027 6.7095 6.9638 7.2894 7.3096 k = 0.1067 0.1848-0.0000 ( 6907 PWs) bands (ev): -10.3652 -10.3612 -10.3204 -10.3159 -7.7726 -7.7606 -7.6244 -7.6136 -4.3700 -4.3611 -4.2498 -4.2386 0.7269 0.8016 1.0136 1.0701 1.2624 1.2654 1.3133 1.4326 1.4679 1.7202 1.7697 1.7812 2.3067 2.3899 2.6370 2.7543 3.0920 3.1373 3.1774 3.2270 3.5609 3.7193 3.9666 4.0016 5.4083 5.6788 5.7997 5.8443 6.6949 6.9404 7.2291 7.2769 k = 0.1000 0.1732-0.0000 ( 6907 PWs) bands (ev): -10.3763 -10.3725 -10.3298 -10.3255 -7.8044 -7.7929 -7.6500 -7.6397 -4.3506 -4.3421 -4.2140 -4.2032 0.7864 0.8668 1.0413 1.1186 1.3075 1.3366 1.3705 1.4468 1.5201 1.7404 1.7870 1.7898 2.3427 2.4080 2.6637 2.7652 3.1351 3.1797 3.2342 3.2801 3.5702 3.7178 4.0020 4.0367 5.3764 5.6337 5.7506 5.7826 6.6848 6.9160 7.1630 7.2415 k = 0.0933 0.1617-0.0000 ( 6899 PWs) bands (ev): -10.3870 -10.3833 -10.3388 -10.3346 -7.8342 -7.8233 -7.6739 -7.6642 -4.3331 -4.3251 -4.1803 -4.1700 0.8482 0.9335 1.0638 1.1591 1.3484 1.4051 1.4288 1.4675 1.5713 1.7576 1.8000 1.8037 2.3838 2.4322 2.6858 2.7700 3.1795 3.2234 3.2921 3.3329 3.5802 3.7148 4.0361 4.0723 5.3470 5.5885 5.6993 5.7176 6.6784 6.8898 7.0921 7.2004 k = 0.0867 0.1501-0.0000 ( 6903 PWs) bands (ev): -10.3971 -10.3937 -10.3473 -10.3434 -7.8620 -7.8518 -7.6962 -7.6871 -4.3174 -4.3099 -4.1488 -4.1390 0.9115 1.0011 1.0828 1.1883 1.3889 1.4683 1.4873 1.4949 1.6200 1.7715 1.8124 1.8200 2.4295 2.4627 2.7027 2.7683 3.2255 3.2691 3.3506 3.3843 3.5914 3.7105 4.0689 4.1082 5.3191 5.5432 5.6458 5.6494 6.6753 6.8608 7.0172 7.1495 k = 0.0800 0.1386-0.0000 ( 6907 PWs) bands (ev): -10.4067 -10.4034 -10.3554 -10.3517 -7.8878 -7.8783 -7.7169 -7.7083 -4.3034 -4.2964 -4.1195 -4.1102 0.9751 1.0693 1.1003 1.2058 1.4311 1.5248 1.5279 1.5444 1.6649 1.7828 1.8270 1.8359 2.4787 2.4998 2.7144 2.7608 3.2730 3.3173 3.4095 3.4335 3.6044 3.7052 4.1001 4.1446 5.2913 5.4978 5.5786 5.5899 6.6744 6.8283 6.9395 7.0893 k = 0.0733 0.1270-0.0000 ( 6903 PWs) bands (ev): -10.4156 -10.4126 -10.3630 -10.3595 -7.9115 -7.9027 -7.7359 -7.7280 -4.2909 -4.2845 -4.0924 -4.0838 1.0347 1.1210 1.1371 1.2140 1.4730 1.5661 1.5747 1.5972 1.7055 1.7929 1.8428 1.8517 2.5284 2.5430 2.7209 2.7497 3.3219 3.3676 3.4685 3.4796 3.6202 3.6993 4.1295 4.1814 5.2615 5.4522 5.5066 5.5317 6.6747 6.7918 6.8604 7.0246 k = 0.0667 0.1155-0.0000 ( 6899 PWs) bands (ev): -10.4239 -10.4212 -10.3700 -10.3668 -7.9332 -7.9251 -7.7533 -7.7460 -4.2799 -4.2741 -4.0676 -4.0596 1.0784 1.1568 1.2003 1.2200 1.5115 1.6089 1.6183 1.6428 1.7415 1.8034 1.8593 1.8676 2.5721 2.5915 2.7224 2.7409 3.3726 3.4199 3.5210 3.5274 3.6403 3.6930 4.1567 4.2187 5.2257 5.4063 5.4364 5.4709 6.6750 6.7509 6.7814 6.9592 k = 0.0600 0.1039-0.0000 ( 6899 PWs) bands (ev): -10.4316 -10.4291 -10.3764 -10.3735 -7.9529 -7.9455 -7.7689 -7.7623 -4.2703 -4.2650 -4.0451 -4.0378 1.1002 1.2106 1.2140 1.2737 1.5454 1.6542 1.6556 1.6795 1.7733 1.8151 1.8760 1.8841 2.5960 2.6431 2.7198 2.7472 3.4254 3.4740 3.5562 3.5858 3.6665 3.6869 4.1813 4.2564 5.1788 5.3603 5.3726 5.4076 6.6738 6.7044 6.7063 6.8961 k = 0.0533 0.0924-0.0000 ( 6903 PWs) bands (ev): -10.4385 -10.4362 -10.3822 -10.3796 -7.9704 -7.9639 -7.7829 -7.7770 -4.2620 -4.2572 -4.0249 -4.0183 1.1118 1.2064 1.2806 1.3377 1.5750 1.6867 1.6985 1.7069 1.8013 1.8282 1.8926 1.9022 2.5910 2.6881 2.7210 2.7770 3.4812 3.5289 3.5850 3.6429 3.6815 3.6992 4.2028 4.2946 5.1163 5.3141 5.3194 5.3420 6.6314 6.6588 6.6703 6.8373 k = 0.0467 0.0808-0.0000 ( 6887 PWs) bands (ev): -10.4446 -10.4426 -10.3874 -10.3850 -7.9859 -7.9801 -7.7952 -7.7900 -4.2548 -4.2506 -4.0069 -4.0011 1.1195 1.2004 1.3499 1.3993 1.6013 1.7112 1.7268 1.7384 1.8254 1.8417 1.9082 1.9225 2.5673 2.6889 2.7614 2.8197 3.5407 3.5792 3.6142 3.6756 3.6993 3.7369 4.2207 4.3330 5.0392 5.2654 5.2764 5.2770 6.5645 6.6098 6.6639 6.7844 k = 0.0400 0.0693-0.0000 ( 6889 PWs) bands (ev): -10.4500 -10.4483 -10.3919 -10.3898 -7.9993 -7.9943 -7.8059 -7.8014 -4.2487 -4.2451 -3.9914 -3.9863 1.1256 1.1937 1.4188 1.4574 1.6249 1.7276 1.7440 1.7721 1.8452 1.8543 1.9217 1.9449 2.5368 2.6720 2.8123 2.8637 3.6046 3.6081 3.6624 3.6719 3.7516 3.7764 4.2344 4.3710 4.9530 5.1998 5.2281 5.2394 6.5053 6.5610 6.6548 6.7383 k = 0.0333 0.0577-0.0000 ( 6879 PWs) bands (ev): -10.4546 -10.4531 -10.3957 -10.3940 -8.0105 -8.0063 -7.8148 -7.8111 -4.2436 -4.2407 -3.9781 -3.9739 1.1308 1.1867 1.4852 1.5107 1.6461 1.7355 1.7619 1.8001 1.8604 1.8651 1.9315 1.9664 2.5068 2.6497 2.8599 2.9036 3.6233 3.6679 3.6740 3.7224 3.8001 3.8153 4.2436 4.4067 4.8645 5.1275 5.1869 5.2056 6.4555 6.5145 6.6437 6.6993 k = 0.0267 0.0462-0.0000 ( 6879 PWs) bands (ev): -10.4583 -10.4571 -10.3988 -10.3974 -8.0197 -8.0163 -7.8221 -7.8191 -4.2395 -4.2371 -3.9671 -3.9638 1.1356 1.1798 1.5462 1.5579 1.6651 1.7383 1.7810 1.8239 1.8716 1.8737 1.9364 1.9818 2.4828 2.6235 2.9013 2.9367 3.6342 3.6661 3.7452 3.7842 3.8431 3.8514 4.2485 4.4351 4.7826 5.0538 5.1509 5.1739 6.4161 6.4719 6.6322 6.6675 k = 0.0200 0.0346-0.0000 ( 6877 PWs) bands (ev): -10.4612 -10.4603 -10.4012 -10.4002 -8.0267 -8.0242 -7.8276 -7.8254 -4.2363 -4.2345 -3.9585 -3.9560 1.1403 1.1731 1.5975 1.5978 1.6820 1.7375 1.8036 1.8452 1.8794 1.8802 1.9359 1.9853 2.4695 2.5944 2.9353 2.9620 3.6425 3.6641 3.8176 3.8434 3.8789 3.8827 4.2507 4.4437 4.7236 4.9802 5.1216 5.1447 6.3878 6.4349 6.6215 6.6427 k = 0.0133 0.0231-0.0000 ( 6869 PWs) bands (ev): -10.4632 -10.4626 -10.4029 -10.4022 -8.0316 -8.0299 -7.8315 -7.8300 -4.2339 -4.2328 -3.9523 -3.9505 1.1450 1.1667 1.6284 1.6349 1.6967 1.7340 1.8329 1.8652 1.8845 1.8848 1.9299 1.9736 2.4697 2.5638 2.9611 2.9790 3.6489 3.6622 3.8833 3.8945 3.9065 3.9083 4.2546 4.4166 4.7077 4.9086 5.1010 5.1197 6.3707 6.4047 6.6132 6.6248 k = 0.0067 0.0115-0.0000 ( 6861 PWs) bands (ev): -10.4644 -10.4641 -10.4038 -10.4035 -8.0343 -8.0335 -7.8337 -7.8329 -4.2324 -4.2318 -3.9483 -3.9475 1.1499 1.1607 1.6492 1.6547 1.7093 1.7280 1.8690 1.8840 1.8874 1.8875 1.9195 1.9478 2.4827 2.5332 2.9784 2.9873 3.6538 3.6601 3.9197 3.9202 3.9351 3.9369 4.2698 4.3619 4.7328 4.8411 5.0905 5.1010 6.3645 6.3823 6.6084 6.6135 k = 0.0000 0.0000 0.0000 ( 6873 PWs) bands (ev): -10.4647 -10.4647 -10.4040 -10.4040 -8.0350 -8.0350 -7.8341 -7.8341 -4.2317 -4.2317 -3.9467 -3.9467 1.1551 1.1551 1.6586 1.6586 1.7198 1.7198 1.8883 1.8883 1.8975 1.8975 1.9159 1.9159 2.5051 2.5051 2.9871 2.9871 3.6574 3.6574 3.9262 3.9262 3.9517 3.9517 4.3065 4.3065 4.7809 4.7809 5.0907 5.0907 6.3686 6.3686 6.6082 6.6082 k = 0.0000 0.0000 0.0000 ( 6873 PWs) bands (ev): -10.4647 -10.4647 -10.4040 -10.4040 -8.0350 -8.0350 -7.8341 -7.8341 -4.2317 -4.2317 -3.9467 -3.9467 1.1551 1.1551 1.6586 1.6586 1.7198 1.7198 1.8883 1.8883 1.8975 1.8975 1.9159 1.9159 2.5051 2.5051 2.9871 2.9871 3.6574 3.6574 3.9262 3.9262 3.9517 3.9517 4.3065 4.3065 4.7809 4.7809 5.0907 5.0907 6.3686 6.3686 6.6082 6.6082 k = 0.0000 0.0000 0.0132 ( 6855 PWs) bands (ev): -10.4645 -10.4645 -10.4042 -10.4042 -8.0343 -8.0343 -7.8349 -7.8349 -4.2307 -4.2307 -3.9477 -3.9477 1.1568 1.1568 1.6572 1.6572 1.7200 1.7200 1.8883 1.8883 1.8974 1.8974 1.9129 1.9129 2.5088 2.5088 2.9861 2.9861 3.6592 3.6592 3.9263 3.9263 3.9516 3.9516 4.3028 4.3028 4.7831 4.7831 5.0899 5.0899 6.3695 6.3695 6.6073 6.6073 k = 0.0000 0.0000 0.0263 ( 6861 PWs) bands (ev): -10.4638 -10.4638 -10.4049 -10.4049 -8.0322 -8.0322 -7.8371 -7.8371 -4.2275 -4.2275 -3.9508 -3.9508 1.1617 1.1617 1.6528 1.6528 1.7207 1.7207 1.8884 1.8884 1.8973 1.8973 1.9043 1.9043 2.5197 2.5197 2.9829 2.9829 3.6645 3.6645 3.9265 3.9265 3.9513 3.9513 4.2918 4.2918 4.7898 4.7898 5.0876 5.0876 6.3722 6.3722 6.6047 6.6047 k = 0.0000 0.0000 0.0395 ( 6885 PWs) bands (ev): -10.4628 -10.4628 -10.4061 -10.4061 -8.0287 -8.0287 -7.8409 -7.8409 -4.2224 -4.2224 -3.9560 -3.9560 1.1698 1.1698 1.6454 1.6454 1.7219 1.7219 1.8886 1.8886 1.8912 1.8912 1.8972 1.8972 2.5367 2.5367 2.9776 2.9776 3.6734 3.6734 3.9270 3.9270 3.9508 3.9508 4.2743 4.2743 4.8002 4.8002 5.0838 5.0838 6.3766 6.3766 6.6004 6.6004 k = 0.0000 0.0000 0.0527 ( 6885 PWs) bands (ev): -10.4614 -10.4614 -10.4077 -10.4077 -8.0238 -8.0238 -7.8460 -7.8460 -4.2153 -4.2153 -3.9630 -3.9630 1.1812 1.1812 1.6345 1.6345 1.7236 1.7236 1.8752 1.8752 1.8888 1.8888 1.8969 1.8969 2.5586 2.5586 2.9703 2.9703 3.6857 3.6857 3.9276 3.9276 3.9501 3.9501 4.2512 4.2512 4.8135 4.8135 5.0785 5.0785 6.3826 6.3826 6.5944 6.5944 k = 0.0000 0.0000 0.0658 ( 6867 PWs) bands (ev): -10.4595 -10.4595 -10.4096 -10.4096 -8.0177 -8.0177 -7.8525 -7.8525 -4.2063 -4.2063 -3.9718 -3.9718 1.1955 1.1955 1.6200 1.6200 1.7258 1.7258 1.8579 1.8579 1.8891 1.8891 1.8967 1.8967 2.5842 2.5842 2.9609 2.9609 3.7014 3.7014 3.9284 3.9284 3.9493 3.9493 4.2235 4.2235 4.8291 4.8291 5.0717 5.0717 6.3902 6.3902 6.5868 6.5868 k = 0.0000 0.0000 0.0790 ( 6873 PWs) bands (ev): -10.4574 -10.4574 -10.4120 -10.4120 -8.0104 -8.0104 -7.8601 -7.8601 -4.1957 -4.1957 -3.9824 -3.9824 1.2128 1.2128 1.6016 1.6016 1.7284 1.7284 1.8407 1.8407 1.8895 1.8895 1.8963 1.8963 2.6123 2.6123 2.9494 2.9494 3.7205 3.7205 3.9293 3.9293 3.9483 3.9483 4.1920 4.1920 4.8462 4.8462 5.0635 5.0635 6.3993 6.3993 6.5779 6.5779 k = 0.0000 0.0000 0.0921 ( 6861 PWs) bands (ev): -10.4549 -10.4549 -10.4147 -10.4147 -8.0020 -8.0020 -7.8689 -7.8689 -4.1834 -4.1834 -3.9945 -3.9945 1.2329 1.2329 1.5795 1.5795 1.7315 1.7315 1.8246 1.8246 1.8899 1.8899 1.8959 1.8959 2.6418 2.6418 2.9359 2.9359 3.7427 3.7427 3.9303 3.9303 3.9472 3.9472 4.1578 4.1578 4.8642 4.8642 5.0540 5.0540 6.4096 6.4096 6.5677 6.5677 k = 0.0000 0.0000 0.1053 ( 6860 PWs) bands (ev): -10.4521 -10.4521 -10.4176 -10.4176 -7.9926 -7.9926 -7.8786 -7.8786 -4.1698 -4.1698 -4.0080 -4.0080 1.2556 1.2556 1.5539 1.5539 1.7351 1.7351 1.8102 1.8102 1.8903 1.8903 1.8955 1.8955 2.6720 2.6720 2.9204 2.9204 3.7679 3.7679 3.9315 3.9315 3.9460 3.9460 4.1215 4.1215 4.8827 4.8827 5.0432 5.0432 6.4210 6.4210 6.5563 6.5563 k = 0.0000 0.0000 0.1185 ( 6872 PWs) bands (ev): -10.4490 -10.4490 -10.4208 -10.4208 -7.9824 -7.9824 -7.8892 -7.8892 -4.1551 -4.1551 -4.0227 -4.0227 1.2807 1.2807 1.5255 1.5255 1.7393 1.7393 1.7975 1.7975 1.8908 1.8908 1.8950 1.8950 2.7022 2.7022 2.9029 2.9029 3.7959 3.7959 3.9328 3.9328 3.9446 3.9446 4.0838 4.0838 4.9012 4.9012 5.0311 5.0311 6.4334 6.4334 6.5440 6.5440 k = 0.0000 0.0000 0.1316 ( 6872 PWs) bands (ev): -10.4458 -10.4458 -10.4243 -10.4243 -7.9715 -7.9715 -7.9004 -7.9004 -4.1394 -4.1394 -4.0384 -4.0384 1.3078 1.3078 1.4951 1.4951 1.7439 1.7439 1.7865 1.7865 1.8913 1.8913 1.8945 1.8945 2.7319 2.7319 2.8836 2.8836 3.8265 3.8265 3.9342 3.9342 3.9432 3.9432 4.0453 4.0453 4.9197 4.9197 5.0179 5.0179 6.4466 6.4466 6.5309 6.5309 k = 0.0000 0.0000 0.1448 ( 6872 PWs) bands (ev): -10.4423 -10.4423 -10.4278 -10.4278 -7.9600 -7.9600 -7.9120 -7.9120 -4.1229 -4.1229 -4.0548 -4.0548 1.3368 1.3368 1.4633 1.4633 1.7491 1.7491 1.7770 1.7770 1.8918 1.8918 1.8940 1.8940 2.7608 2.7608 2.8624 2.8624 3.8594 3.8594 3.9356 3.9356 3.9417 3.9417 4.0067 4.0067 4.9378 4.9378 5.0036 5.0036 6.4603 6.4603 6.5172 6.5172 k = 0.0000 0.0000 0.1580 ( 6878 PWs) bands (ev): -10.4387 -10.4387 -10.4314 -10.4314 -7.9482 -7.9482 -7.9240 -7.9240 -4.1060 -4.1060 -4.0717 -4.0717 1.3673 1.3673 1.4311 1.4311 1.7549 1.7549 1.7687 1.7687 1.8923 1.8923 1.8934 1.8934 2.7884 2.7884 2.8394 2.8394 3.8942 3.8942 3.9371 3.9371 3.9402 3.9402 3.9683 3.9683 4.9553 4.9553 4.9884 4.9884 6.4744 6.4744 6.5031 6.5031 k = 0.0000 0.0000 0.1711 ( 6878 PWs) bands (ev): -10.4351 -10.4351 -10.4351 -10.4351 -7.9361 -7.9361 -7.9361 -7.9361 -4.0888 -4.0888 -4.0888 -4.0888 1.3989 1.3989 1.3989 1.3989 1.7614 1.7614 1.7614 1.7614 1.8929 1.8929 1.8929 1.8929 2.8147 2.8147 2.8147 2.8147 3.9306 3.9306 3.9306 3.9306 3.9387 3.9387 3.9387 3.9387 4.9722 4.9722 4.9722 4.9722 6.4888 6.4888 6.4888 6.4888 k = 0.0000 0.0000 0.1711 ( 6878 PWs) bands (ev): -10.4351 -10.4351 -10.4351 -10.4351 -7.9361 -7.9361 -7.9361 -7.9361 -4.0888 -4.0888 -4.0888 -4.0888 1.3989 1.3989 1.3989 1.3989 1.7614 1.7614 1.7614 1.7614 1.8929 1.8929 1.8929 1.8929 2.8147 2.8147 2.8147 2.8147 3.9306 3.9306 3.9306 3.9306 3.9387 3.9387 3.9387 3.9387 4.9722 4.9722 4.9722 4.9722 6.4888 6.4888 6.4888 6.4888 k = 0.0116 0.0067 0.1711 ( 6878 PWs) bands (ev): -10.4348 -10.4348 -10.4345 -10.4345 -7.9355 -7.9355 -7.9347 -7.9347 -4.0900 -4.0900 -4.0893 -4.0893 1.3909 1.3909 1.4000 1.4000 1.7493 1.7493 1.7722 1.7722 1.8928 1.8928 1.8929 1.8929 2.8013 2.8013 2.8215 2.8215 3.8833 3.8833 3.8975 3.8975 3.9665 3.9665 3.9782 3.9782 4.9619 4.9619 4.9950 4.9950 6.4899 6.4899 6.4950 6.4950 k = 0.0233 0.0134 0.1711 ( 6874 PWs) bands (ev): -10.4338 -10.4338 -10.4331 -10.4331 -7.9330 -7.9330 -7.9314 -7.9314 -4.0927 -4.0927 -4.0913 -4.0913 1.3768 1.3768 1.3939 1.3939 1.7372 1.7372 1.7804 1.7804 1.8922 1.8922 1.8930 1.8930 2.7821 2.7821 2.8215 2.8215 3.8287 3.8287 3.8542 3.8542 3.9905 3.9905 4.0138 4.0138 4.9657 4.9657 5.0277 5.0277 6.4990 6.4990 6.5080 6.5080 k = 0.0349 0.0201 0.1711 ( 6866 PWs) bands (ev): -10.4319 -10.4319 -10.4309 -10.4309 -7.9285 -7.9285 -7.9261 -7.9261 -4.0970 -4.0970 -4.0948 -4.0948 1.3575 1.3575 1.3804 1.3804 1.7255 1.7255 1.7846 1.7846 1.8908 1.8908 1.8931 1.8931 2.7581 2.7581 2.8147 2.8147 3.7717 3.7717 3.8062 3.8062 4.0076 4.0076 4.0396 4.0396 4.9844 4.9844 5.0675 5.0675 6.5166 6.5166 6.5268 6.5268 k = 0.0465 0.0269 0.1711 ( 6862 PWs) bands (ev): -10.4292 -10.4292 -10.4279 -10.4279 -7.9221 -7.9221 -7.9189 -7.9189 -4.1028 -4.1028 -4.1000 -4.1000 1.3337 1.3337 1.3601 1.3601 1.7142 1.7142 1.7840 1.7840 1.8881 1.8881 1.8923 1.8923 2.7308 2.7308 2.8013 2.8013 3.7140 3.7140 3.7551 3.7551 4.0182 4.0182 4.0554 4.0554 5.0173 5.0173 5.1114 5.1114 6.5429 6.5429 6.5506 6.5506 k = 0.0581 0.0336 0.1711 ( 6878 PWs) bands (ev): -10.4257 -10.4257 -10.4241 -10.4241 -7.9138 -7.9138 -7.9098 -7.9098 -4.1104 -4.1104 -4.1068 -4.1068 1.3062 1.3062 1.3337 1.3337 1.7027 1.7027 1.7785 1.7785 1.8837 1.8837 1.8892 1.8892 2.7020 2.7020 2.7820 2.7820 3.6569 3.6569 3.7022 3.7022 4.0226 4.0226 4.0615 4.0615 5.0623 5.0623 5.1571 5.1571 6.5778 6.5778 6.5782 6.5782 k = 0.0698 0.0403 0.1711 ( 6884 PWs) bands (ev): -10.4214 -10.4214 -10.4196 -10.4196 -7.9035 -7.9035 -7.8988 -7.8988 -4.1195 -4.1195 -4.1153 -4.1153 1.2754 1.2754 1.3023 1.3023 1.6903 1.6903 1.7679 1.7679 1.8770 1.8770 1.8821 1.8821 2.6737 2.6737 2.7577 2.7577 3.6009 3.6009 3.6489 3.6489 4.0213 4.0213 4.0591 4.0591 5.1172 5.1172 5.2025 5.2025 6.6087 6.6087 6.6210 6.6210 k = 0.0814 0.0470 0.1711 ( 6882 PWs) bands (ev): -10.4164 -10.4164 -10.4142 -10.4142 -7.8913 -7.8913 -7.8858 -7.8858 -4.1304 -4.1304 -4.1255 -4.1255 1.2418 1.2418 1.2668 1.2668 1.6764 1.6764 1.7524 1.7524 1.8675 1.8675 1.8698 1.8698 2.6480 2.6480 2.7296 2.7296 3.5465 3.5465 3.5963 3.5963 4.0148 4.0148 4.0494 4.0494 5.1791 5.1791 5.2461 5.2461 6.6407 6.6407 6.6718 6.6718 k = 0.0930 0.0537 0.1711 ( 6886 PWs) bands (ev): -10.4106 -10.4106 -10.4082 -10.4082 -7.8772 -7.8772 -7.8709 -7.8709 -4.1430 -4.1430 -4.1374 -4.1374 1.2057 1.2057 1.2281 1.2281 1.6602 1.6602 1.7313 1.7313 1.8521 1.8521 1.8546 1.8546 2.6265 2.6265 2.6992 2.6992 3.4939 3.4939 3.5452 3.5452 4.0034 4.0034 4.0338 4.0338 5.2457 5.2457 5.2870 5.2870 6.6731 6.6731 6.7289 6.7289 k = 0.1047 0.0604 0.1711 ( 6890 PWs) bands (ev): -10.4042 -10.4042 -10.4014 -10.4014 -7.8611 -7.8611 -7.8541 -7.8541 -4.1574 -4.1574 -4.1512 -4.1512 1.1673 1.1673 1.1868 1.1868 1.6411 1.6411 1.7038 1.7038 1.8300 1.8300 1.8379 1.8379 2.6102 2.6102 2.6680 2.6680 3.4429 3.4429 3.4959 3.4959 3.9877 3.9877 4.0132 4.0132 5.3149 5.3149 5.3249 5.3249 6.7048 6.7048 6.7908 6.7908 k = 0.1163 0.0671 0.1711 ( 6892 PWs) bands (ev): -10.3970 -10.3970 -10.3940 -10.3940 -7.8431 -7.8431 -7.8354 -7.8354 -4.1736 -4.1736 -4.1667 -4.1667 1.1266 1.1266 1.1434 1.1434 1.6187 1.6187 1.6690 1.6690 1.8051 1.8051 1.8174 1.8174 2.5994 2.5994 2.6375 2.6375 3.3935 3.3935 3.4486 3.4486 3.9680 3.9680 3.9886 3.9886 5.3597 5.3597 5.3851 5.3851 6.7350 6.7350 6.8556 6.8556 k = 0.1279 0.0738 0.1711 ( 6884 PWs) bands (ev): -10.3892 -10.3892 -10.3860 -10.3860 -7.8233 -7.8233 -7.8149 -7.8149 -4.1917 -4.1917 -4.1842 -4.1842 1.0837 1.0837 1.0982 1.0982 1.5924 1.5924 1.6266 1.6266 1.7793 1.7793 1.7933 1.7933 2.5939 2.5939 2.6089 2.6089 3.3454 3.3454 3.4032 3.4032 3.9447 3.9447 3.9606 3.9606 5.3915 5.3915 5.4549 5.4549 6.7633 6.7633 6.9210 6.9210 k = 0.1395 0.0806 0.1711 ( 6884 PWs) bands (ev): -10.3808 -10.3808 -10.3774 -10.3774 -7.8016 -7.8016 -7.7925 -7.7925 -4.2118 -4.2118 -4.2037 -4.2037 1.0385 1.0385 1.0517 1.0517 1.5618 1.5618 1.5776 1.5776 1.7538 1.7538 1.7664 1.7664 2.5830 2.5830 2.5926 2.5926 3.2984 3.2984 3.3596 3.3596 3.9181 3.9181 3.9298 3.9298 5.4208 5.4208 5.5232 5.5232 6.7895 6.7895 6.9847 6.9847 k = 0.1512 0.0873 0.1711 ( 6880 PWs) bands (ev): -10.3719 -10.3719 -10.3682 -10.3682 -7.7780 -7.7780 -7.7682 -7.7682 -4.2338 -4.2338 -4.2251 -4.2251 0.9909 0.9909 1.0038 1.0038 1.5239 1.5239 1.5267 1.5267 1.7287 1.7287 1.7376 1.7376 2.5603 2.5603 2.5947 2.5947 3.2525 3.2525 3.3177 3.3177 3.8887 3.8887 3.8968 3.8968 5.4479 5.4479 5.5893 5.5893 6.8138 6.8138 7.0446 7.0446 k = 0.1628 0.0940 0.1711 ( 6886 PWs) bands (ev): -10.3624 -10.3624 -10.3585 -10.3585 -7.7525 -7.7525 -7.7422 -7.7422 -4.2578 -4.2578 -4.2487 -4.2487 0.9406 0.9406 0.9547 0.9547 1.4677 1.4677 1.4872 1.4872 1.7039 1.7039 1.7080 1.7080 2.5407 2.5407 2.5990 2.5990 3.2075 3.2075 3.2772 3.2772 3.8568 3.8568 3.8621 3.8621 5.4735 5.4735 5.6526 5.6526 6.8365 6.8365 7.0994 7.0994 k = 0.1744 0.1007 0.1711 ( 6878 PWs) bands (ev): -10.3525 -10.3525 -10.3484 -10.3484 -7.7253 -7.7253 -7.7144 -7.7144 -4.2839 -4.2839 -4.2743 -4.2743 0.8876 0.8876 0.9044 0.9044 1.4110 1.4110 1.4438 1.4438 1.6784 1.6784 1.6793 1.6793 2.5239 2.5239 2.6047 2.6047 3.1632 3.1632 3.2380 3.2380 3.8229 3.8229 3.8260 3.8260 5.4977 5.4977 5.7126 5.7126 6.8580 6.8580 7.1485 7.1485 k = 0.1860 0.1074 0.1711 ( 6888 PWs) bands (ev): -10.3421 -10.3421 -10.3379 -10.3379 -7.6962 -7.6962 -7.6848 -7.6848 -4.3122 -4.3122 -4.3021 -4.3021 0.8319 0.8319 0.8529 0.8529 1.3556 1.3556 1.3976 1.3976 1.6494 1.6494 1.6548 1.6548 2.5093 2.5093 2.6110 2.6110 3.1197 3.1197 3.1999 3.1999 3.7875 3.7875 3.7891 3.7891 5.5210 5.5210 5.7688 5.7688 6.8786 6.8786 7.1922 7.1922 k = 0.1977 0.1141 0.1711 ( 6896 PWs) bands (ev): -10.3314 -10.3314 -10.3270 -10.3270 -7.6654 -7.6654 -7.6535 -7.6535 -4.3425 -4.3425 -4.3321 -4.3321 0.7735 0.7735 0.8001 0.8001 1.3027 1.3027 1.3498 1.3498 1.6210 1.6210 1.6302 1.6302 2.4964 2.4964 2.6170 2.6170 3.0769 3.0769 3.1628 3.1628 3.7510 3.7510 3.7517 3.7517 5.5436 5.5436 5.8210 5.8210 6.8988 6.8988 7.2311 7.2311 k = 0.2093 0.1208 0.1711 ( 6900 PWs) bands (ev): -10.3203 -10.3203 -10.3158 -10.3158 -7.6329 -7.6329 -7.6205 -7.6205 -4.3750 -4.3750 -4.3643 -4.3643 0.7128 0.7128 0.7461 0.7461 1.2533 1.2533 1.3016 1.3016 1.5935 1.5935 1.6056 1.6056 2.4845 2.4845 2.6221 2.6221 3.0350 3.0350 3.1266 3.1266 3.7140 3.7140 3.7143 3.7143 5.5656 5.5656 5.8691 5.8691 6.9187 6.9187 7.2660 7.2660 k = 0.2209 0.1276 0.1711 ( 6892 PWs) bands (ev): -10.3090 -10.3090 -10.3044 -10.3044 -7.5987 -7.5987 -7.5859 -7.5859 -4.4096 -4.4096 -4.3986 -4.3986 0.6502 0.6502 0.6909 0.6909 1.2078 1.2078 1.2544 1.2544 1.5668 1.5668 1.5811 1.5811 2.4729 2.4729 2.6257 2.6257 2.9942 2.9942 3.0915 3.0915 3.6769 3.6769 3.6772 3.6772 5.5872 5.5872 5.9128 5.9128 6.9385 6.9385 7.2974 7.2974 k = 0.2326 0.1343 0.1711 ( 6904 PWs) bands (ev): -10.2975 -10.2975 -10.2928 -10.2928 -7.5629 -7.5629 -7.5497 -7.5497 -4.4463 -4.4463 -4.4352 -4.4352 0.5862 0.5862 0.6346 0.6346 1.1663 1.1663 1.2090 1.2090 1.5408 1.5408 1.5567 1.5567 2.4612 2.4612 2.6268 2.6268 2.9549 2.9549 3.0574 3.0574 3.6401 3.6401 3.6409 3.6409 5.6084 5.6084 5.9520 5.9520 6.9583 6.9583 7.3258 7.3258 k = 0.2442 0.1410 0.1711 ( 6914 PWs) bands (ev): -10.2858 -10.2858 -10.2811 -10.2811 -7.5254 -7.5254 -7.5119 -7.5119 -4.4851 -4.4851 -4.4739 -4.4739 0.5217 0.5217 0.5774 0.5774 1.1289 1.1289 1.1663 1.1663 1.5156 1.5156 1.5326 1.5326 2.4487 2.4487 2.6248 2.6248 2.9177 2.9177 3.0243 3.0243 3.6041 3.6041 3.6056 3.6056 5.6292 5.6292 5.9866 5.9866 6.9783 6.9783 7.3514 7.3514 k = 0.2558 0.1477 0.1711 ( 6906 PWs) bands (ev): -10.2741 -10.2741 -10.2693 -10.2693 -7.4865 -7.4865 -7.4727 -7.4727 -4.5259 -4.5259 -4.5147 -4.5147 0.4573 0.4573 0.5196 0.5196 1.0954 1.0954 1.1268 1.1268 1.4912 1.4912 1.5088 1.5088 2.4352 2.4352 2.6186 2.6186 2.8834 2.8834 2.9925 2.9925 3.5694 3.5694 3.5718 3.5718 5.6496 5.6496 6.0168 6.0168 6.9983 6.9983 7.3742 7.3742 k = 0.2674 0.1544 0.1711 ( 6898 PWs) bands (ev): -10.2623 -10.2623 -10.2575 -10.2575 -7.4461 -7.4461 -7.4322 -7.4322 -4.5686 -4.5686 -4.5576 -4.5576 0.3935 0.3935 0.4615 0.4615 1.0655 1.0655 1.0908 1.0908 1.4676 1.4676 1.4854 1.4854 2.4201 2.4201 2.6070 2.6070 2.8531 2.8531 2.9621 2.9621 3.5362 3.5362 3.5396 3.5396 5.6696 5.6696 6.0424 6.0424 7.0184 7.0184 7.3943 7.3943 k = 0.2791 0.1611 0.1711 ( 6898 PWs) bands (ev): -10.2506 -10.2506 -10.2458 -10.2458 -7.4044 -7.4044 -7.3903 -7.3903 -4.6131 -4.6131 -4.6023 -4.6023 0.3311 0.3311 0.4037 0.4037 1.0389 1.0389 1.0583 1.0583 1.4449 1.4449 1.4627 1.4627 2.4032 2.4032 2.5893 2.5893 2.8274 2.8274 2.9332 2.9332 3.5048 3.5048 3.5092 3.5092 5.6891 5.6891 6.0636 6.0636 7.0386 7.0386 7.4117 7.4117 k = 0.2907 0.1678 0.1711 ( 6882 PWs) bands (ev): -10.2390 -10.2390 -10.2343 -10.2343 -7.3615 -7.3615 -7.3472 -7.3472 -4.6594 -4.6594 -4.6488 -4.6488 0.2705 0.2705 0.3465 0.3465 1.0156 1.0156 1.0294 1.0294 1.4232 1.4232 1.4407 1.4407 2.3843 2.3843 2.5652 2.5652 2.8067 2.8067 2.9059 2.9059 3.4756 3.4756 3.4808 3.4808 5.7081 5.7081 6.0806 6.0806 7.0587 7.0587 7.4264 7.4264 k = 0.3023 0.1745 0.1711 ( 6878 PWs) bands (ev): -10.2276 -10.2276 -10.2229 -10.2229 -7.3174 -7.3174 -7.3031 -7.3031 -4.7072 -4.7072 -4.6970 -4.6970 0.2121 0.2121 0.2902 0.2902 0.9951 0.9951 1.0040 1.0040 1.4025 1.4025 1.4196 1.4196 2.3633 2.3633 2.5353 2.5353 2.7906 2.7906 2.8806 2.8806 3.4485 3.4485 3.4546 3.4546 5.7265 5.7265 6.0935 6.0935 7.0787 7.0787 7.4384 7.4384 k = 0.3140 0.1813 0.1711 ( 6874 PWs) bands (ev): -10.2164 -10.2164 -10.2118 -10.2118 -7.2723 -7.2723 -7.2581 -7.2581 -4.7563 -4.7563 -4.7466 -4.7466 0.1563 0.1563 0.2354 0.2354 0.9773 0.9773 0.9819 0.9819 1.3830 1.3830 1.3995 1.3995 2.3403 2.3403 2.5008 2.5008 2.7780 2.7780 2.8571 2.8571 3.4238 3.4238 3.4305 3.4305 5.7443 5.7443 6.1025 6.1025 7.0986 7.0986 7.4476 7.4476 k = 0.3256 0.1880 0.1711 ( 6876 PWs) bands (ev): -10.2055 -10.2055 -10.2011 -10.2011 -7.2264 -7.2264 -7.2123 -7.2123 -4.8065 -4.8065 -4.7973 -4.7973 0.1034 0.1034 0.1824 0.1824 0.9619 0.9619 0.9629 0.9629 1.3647 1.3647 1.3805 1.3805 2.3155 2.3155 2.4630 2.4630 2.7678 2.7678 2.8356 2.8356 3.4015 3.4015 3.4085 3.4085 5.7614 5.7614 6.1080 6.1080 7.1182 7.1182 7.4540 7.4540 k = 0.3372 0.1947 0.1711 ( 6888 PWs) bands (ev): -10.1949 -10.1949 -10.1907 -10.1907 -7.1798 -7.1798 -7.1660 -7.1660 -4.8576 -4.8576 -4.8491 -4.8491 0.0536 0.0536 0.1314 0.1314 0.9467 0.9467 0.9488 0.9488 1.3478 1.3478 1.3628 1.3628 2.2890 2.2890 2.4231 2.4231 2.7593 2.7593 2.8161 2.8161 3.3815 3.3815 3.3887 3.3887 5.7779 5.7779 6.1102 6.1102 7.1374 7.1374 7.4579 7.4579 k = 0.3488 0.2014 0.1711 ( 6874 PWs) bands (ev): -10.1848 -10.1848 -10.1807 -10.1807 -7.1329 -7.1329 -7.1193 -7.1193 -4.9093 -4.9093 -4.9014 -4.9014 0.0071 0.0071 0.0829 0.0829 0.9333 0.9333 0.9377 0.9377 1.3323 1.3323 1.3464 1.3464 2.2612 2.2612 2.3821 2.3821 2.7519 2.7519 2.7985 2.7985 3.3637 3.3637 3.3710 3.3710 5.7938 5.7938 6.1095 6.1095 7.1561 7.1561 7.4592 7.4592 k = 0.3605 0.2081 0.1711 ( 6866 PWs) bands (ev): -10.1752 -10.1752 -10.1713 -10.1713 -7.0858 -7.0858 -7.0726 -7.0726 -4.9611 -4.9611 -4.9539 -4.9539 -0.0359 -0.0359 0.0369 0.0369 0.9222 0.9222 0.9284 0.9284 1.3183 1.3183 1.3314 1.3314 2.2327 2.2327 2.3409 2.3409 2.7451 2.7451 2.7828 2.7828 3.3481 3.3481 3.3552 3.3552 5.8091 5.8091 6.1062 6.1062 7.1744 7.1744 7.4583 7.4583 k = 0.3721 0.2148 0.1711 ( 6866 PWs) bands (ev): -10.1660 -10.1660 -10.1624 -10.1624 -7.0388 -7.0388 -7.0261 -7.0261 -5.0127 -5.0127 -5.0063 -5.0063 -0.0754 -0.0754 -0.0063 -0.0063 0.9132 0.9132 0.9207 0.9207 1.3059 1.3059 1.3180 1.3180 2.2038 2.2038 2.3000 2.3000 2.7387 2.7387 2.7687 2.7687 3.3345 3.3345 3.3412 3.3412 5.8239 5.8239 6.1006 6.1006 7.1920 7.1920 7.4552 7.4552 k = 0.3837 0.2215 0.1711 ( 6864 PWs) bands (ev): -10.1575 -10.1575 -10.1541 -10.1541 -6.9924 -6.9924 -6.9803 -6.9803 -5.0637 -5.0637 -5.0581 -5.0581 -0.1113 -0.1113 -0.0464 -0.0464 0.9062 0.9062 0.9144 0.9144 1.2950 1.2950 1.3061 1.3061 2.1751 2.1751 2.2601 2.2601 2.7327 2.7327 2.7562 2.7562 3.3227 3.3227 3.3290 3.3290 5.8381 5.8381 6.0931 6.0931 7.2091 7.2091 7.4503 7.4503 k = 0.3953 0.2283 0.1711 ( 6874 PWs) bands (ev): -10.1496 -10.1496 -10.1465 -10.1465 -6.9471 -6.9471 -6.9356 -6.9356 -5.1135 -5.1135 -5.1086 -5.1086 -0.1434 -0.1434 -0.0835 -0.0835 0.9007 0.9007 0.9092 0.9092 1.2858 1.2858 1.2958 1.2958 2.1472 2.1472 2.2216 2.2216 2.7270 2.7270 2.7452 2.7452 3.3127 3.3127 3.3184 3.3184 5.8519 5.8519 6.0839 6.0839 7.2255 7.2255 7.4438 7.4438 k = 0.4070 0.2350 0.1711 ( 6874 PWs) bands (ev): -10.1424 -10.1424 -10.1395 -10.1395 -6.9032 -6.9032 -6.8925 -6.8925 -5.1615 -5.1615 -5.1573 -5.1573 -0.1718 -0.1718 -0.1174 -0.1174 0.8966 0.8966 0.9051 0.9051 1.2781 1.2781 1.2870 1.2870 2.1205 2.1205 2.1852 2.1852 2.7217 2.7217 2.7356 2.7356 3.3042 3.3042 3.3092 3.3092 5.8654 5.8654 6.0735 6.0735 7.2413 7.2413 7.4360 7.4360 k = 0.4186 0.2417 0.1711 ( 6864 PWs) bands (ev): -10.1358 -10.1358 -10.1333 -10.1333 -6.8614 -6.8614 -6.8516 -6.8516 -5.2069 -5.2069 -5.2035 -5.2035 -0.1964 -0.1964 -0.1479 -0.1479 0.8937 0.8937 0.9018 0.9018 1.2720 1.2720 1.2798 1.2798 2.0958 2.0958 2.1511 2.1511 2.7169 2.7169 2.7273 2.7273 3.2970 3.2970 3.3014 3.3014 5.8786 5.8786 6.0620 6.0620 7.2565 7.2565 7.4272 7.4272 k = 0.4302 0.2484 0.1711 ( 6872 PWs) bands (ev): -10.1301 -10.1301 -10.1279 -10.1279 -6.8224 -6.8224 -6.8137 -6.8137 -5.2491 -5.2491 -5.2464 -5.2464 -0.2172 -0.2172 -0.1750 -0.1750 0.8916 0.8916 0.8991 0.8991 1.2672 1.2672 1.2739 1.2739 2.0734 2.0734 2.1200 2.1200 2.7125 2.7125 2.7202 2.7202 3.2911 3.2911 3.2949 3.2949 5.8917 5.8917 6.0498 6.0498 7.2712 7.2712 7.4175 7.4175 k = 0.4419 0.2551 0.1711 ( 6876 PWs) bands (ev): -10.1251 -10.1251 -10.1233 -10.1233 -6.7871 -6.7871 -6.7796 -6.7796 -5.2871 -5.2871 -5.2851 -5.2851 -0.2343 -0.2343 -0.1986 -0.1986 0.8904 0.8904 0.8969 0.8969 1.2638 1.2638 1.2693 1.2693 2.0539 2.0539 2.0922 2.0922 2.7087 2.7087 2.7143 2.7143 3.2864 3.2864 3.2895 3.2895 5.9046 5.9046 6.0369 6.0369 7.2853 7.2853 7.4072 7.4072 k = 0.4535 0.2618 0.1711 ( 6864 PWs) bands (ev): -10.1210 -10.1210 -10.1195 -10.1195 -6.7563 -6.7563 -6.7500 -6.7500 -5.3201 -5.3201 -5.3185 -5.3185 -0.2475 -0.2475 -0.2187 -0.2187 0.8897 0.8897 0.8951 0.8951 1.2614 1.2614 1.2658 1.2658 2.0379 2.0379 2.0681 2.0681 2.7055 2.7055 2.7094 2.7094 3.2827 3.2827 3.2852 3.2852 5.9175 5.9175 6.0237 6.0237 7.2990 7.2990 7.3964 7.3964 k = 0.4651 0.2685 0.1711 ( 6866 PWs) bands (ev): -10.1177 -10.1177 -10.1166 -10.1166 -6.7309 -6.7309 -6.7260 -6.7260 -5.3470 -5.3470 -5.3459 -5.3459 -0.2570 -0.2570 -0.2352 -0.2352 0.8894 0.8894 0.8936 0.8936 1.2599 1.2599 1.2632 1.2632 2.0257 2.0257 2.0482 2.0482 2.7031 2.7031 2.7057 2.7057 3.2800 3.2800 3.2818 3.2818 5.9305 5.9305 6.0103 6.0103 7.3122 7.3122 7.3852 7.3852 k = 0.4767 0.2752 0.1711 ( 6862 PWs) bands (ev): -10.1153 -10.1153 -10.1146 -10.1146 -6.7117 -6.7117 -6.7084 -6.7084 -5.3669 -5.3669 -5.3663 -5.3663 -0.2627 -0.2627 -0.2480 -0.2480 0.8895 0.8895 0.8924 0.8924 1.2591 1.2591 1.2613 1.2613 2.0177 2.0177 2.0326 2.0326 2.7013 2.7013 2.7029 2.7029 3.2782 3.2782 3.2794 3.2794 5.9435 5.9435 5.9968 5.9968 7.3250 7.3250 7.3737 7.3737 k = 0.4884 0.2820 0.1711 ( 6870 PWs) bands (ev): -10.1138 -10.1138 -10.1134 -10.1134 -6.6995 -6.6995 -6.6979 -6.6979 -5.3792 -5.3792 -5.3789 -5.3789 -0.2646 -0.2646 -0.2573 -0.2573 0.8899 0.8899 0.8914 0.8914 1.2590 1.2590 1.2601 1.2601 2.0143 2.0143 2.0217 2.0217 2.7004 2.7004 2.7012 2.7012 3.2772 3.2772 3.2778 3.2778 5.9567 5.9567 5.9834 5.9834 7.3376 7.3376 7.3619 7.3619 k = 0.5000 0.2887 0.1711 ( 6884 PWs) bands (ev): -10.1132 -10.1132 -10.1132 -10.1132 -6.6949 -6.6949 -6.6949 -6.6949 -5.3833 -5.3833 -5.3833 -5.3833 -0.2628 -0.2628 -0.2628 -0.2628 0.8906 0.8906 0.8906 0.8906 1.2593 1.2593 1.2593 1.2593 2.0156 2.0156 2.0156 2.0156 2.7003 2.7003 2.7003 2.7003 3.2771 3.2771 3.2771 3.2771 5.9700 5.9700 5.9700 5.9700 7.3499 7.3499 7.3499 7.3499 k = 0.5000 0.2887 0.1711 ( 6884 PWs) bands (ev): -10.1132 -10.1132 -10.1132 -10.1132 -6.6949 -6.6949 -6.6949 -6.6949 -5.3833 -5.3833 -5.3833 -5.3833 -0.2628 -0.2628 -0.2628 -0.2628 0.8906 0.8906 0.8906 0.8906 1.2593 1.2593 1.2593 1.2593 2.0156 2.0156 2.0156 2.0156 2.7003 2.7003 2.7003 2.7003 3.2771 3.2771 3.2771 3.2771 5.9700 5.9700 5.9700 5.9700 7.3499 7.3499 7.3499 7.3499 k = 0.4933 0.3002 0.1711 ( 6872 PWs) bands (ev): -10.1132 -10.1132 -10.1128 -10.1128 -6.6942 -6.6942 -6.6932 -6.6932 -5.3848 -5.3848 -5.3837 -5.3837 -0.2650 -0.2650 -0.2590 -0.2590 0.8657 0.8657 0.9110 0.9110 1.2280 1.2280 1.2888 1.2888 1.9987 1.9987 2.0299 2.0299 2.6848 2.6848 2.7137 2.7137 3.2576 3.2576 3.2985 3.2985 5.9448 5.9448 6.0030 6.0030 7.3233 7.3233 7.3779 7.3779 k = 0.4867 0.3118 0.1711 ( 6872 PWs) bands (ev): -10.1130 -10.1130 -10.1122 -10.1122 -6.6913 -6.6913 -6.6893 -6.6893 -5.3883 -5.3883 -5.3861 -5.3861 -0.2657 -0.2657 -0.2537 -0.2537 0.8374 0.8374 0.9256 0.9256 1.1964 1.1964 1.3151 1.3151 1.9795 1.9795 2.0415 2.0415 2.6684 2.6684 2.7237 2.7237 3.2413 3.2413 3.3206 3.3206 5.9278 5.9278 6.0431 6.0431 7.2985 7.2985 7.4074 7.4074 k = 0.4800 0.3233 0.1711 ( 6880 PWs) bands (ev): -10.1126 -10.1126 -10.1114 -10.1114 -6.6862 -6.6862 -6.6832 -6.6832 -5.3938 -5.3938 -5.3905 -5.3905 -0.2649 -0.2649 -0.2467 -0.2467 0.8064 0.8064 0.9325 0.9325 1.1668 1.1668 1.3372 1.3372 1.9586 1.9586 2.0504 2.0504 2.6523 2.6523 2.7298 2.7298 3.2291 3.2291 3.3420 3.3420 5.9189 5.9189 6.0894 6.0894 7.2758 7.2758 7.4383 7.4383 k = 0.4733 0.3349 0.1711 ( 6872 PWs) bands (ev): -10.1119 -10.1119 -10.1103 -10.1103 -6.6788 -6.6788 -6.6749 -6.6749 -5.4013 -5.4013 -5.3969 -5.3969 -0.2628 -0.2628 -0.2381 -0.2381 0.7733 0.7733 0.9297 0.9297 1.1412 1.1412 1.3538 1.3538 1.9367 1.9367 2.0567 2.0567 2.6376 2.6376 2.7319 2.7319 3.2212 3.2212 3.3616 3.3616 5.9179 5.9179 6.1405 6.1405 7.2556 7.2556 7.4708 7.4708 k = 0.4667 0.3464 0.1711 ( 6880 PWs) bands (ev): -10.1110 -10.1110 -10.1090 -10.1090 -6.6692 -6.6692 -6.6643 -6.6643 -5.4108 -5.4108 -5.4053 -5.4053 -0.2593 -0.2593 -0.2278 -0.2278 0.7387 0.7387 0.9156 0.9156 1.1214 1.1214 1.3637 1.3637 1.9149 1.9149 2.0606 2.0606 2.6252 2.6252 2.7304 2.7304 3.2174 3.2174 3.3786 3.3786 5.9241 5.9241 6.1949 6.1949 7.2386 7.2386 7.5050 7.5050 k = 0.4600 0.3580 0.1711 ( 6870 PWs) bands (ev): -10.1098 -10.1098 -10.1074 -10.1074 -6.6573 -6.6573 -6.6515 -6.6515 -5.4223 -5.4223 -5.4158 -5.4158 -0.2547 -0.2547 -0.2159 -0.2159 0.7031 0.7031 0.8909 0.8909 1.1067 1.1067 1.3660 1.3660 1.8944 1.8944 2.0627 2.0627 2.6158 2.6158 2.7263 2.7263 3.2169 3.2169 3.3922 3.3922 5.9367 5.9367 6.2508 6.2508 7.2253 7.2253 7.5410 7.5410 k = 0.4533 0.3695 0.1711 ( 6868 PWs) bands (ev): -10.1085 -10.1085 -10.1057 -10.1057 -6.6432 -6.6432 -6.6364 -6.6364 -5.4358 -5.4358 -5.4283 -5.4283 -0.2490 -0.2490 -0.2024 -0.2024 0.6669 0.6669 0.8583 0.8583 1.0947 1.0947 1.3596 1.3596 1.8768 1.8768 2.0635 2.0635 2.6094 2.6094 2.7208 2.7208 3.2185 3.2185 3.4020 3.4020 5.9544 5.9544 6.3065 6.3065 7.2163 7.2163 7.5790 7.5790 k = 0.4467 0.3811 0.1711 ( 6856 PWs) bands (ev): -10.1069 -10.1069 -10.1038 -10.1038 -6.6269 -6.6269 -6.6192 -6.6192 -5.4514 -5.4514 -5.4429 -5.4429 -0.2424 -0.2424 -0.1873 -0.1873 0.6305 0.6305 0.8208 0.8208 1.0826 1.0826 1.3439 1.3439 1.8630 1.8630 2.0639 2.0639 2.6061 2.6061 2.7149 2.7149 3.2211 3.2211 3.4077 3.4077 5.9759 5.9759 6.3603 6.3603 7.2118 7.2118 7.6188 7.6188 k = 0.4400 0.3926 0.1711 ( 6848 PWs) bands (ev): -10.1052 -10.1052 -10.1017 -10.1017 -6.6084 -6.6084 -6.5999 -6.5999 -5.4690 -5.4690 -5.4596 -5.4596 -0.2350 -0.2350 -0.1706 -0.1706 0.5945 0.5945 0.7806 0.7806 1.0683 1.0683 1.3192 1.3192 1.8537 1.8537 2.0646 2.0646 2.6056 2.6056 2.7095 2.7095 3.2234 3.2234 3.4092 3.4092 6.0001 6.0001 6.4107 6.4107 7.2117 7.2117 7.6602 7.6602 k = 0.4333 0.4041 0.1711 ( 6856 PWs) bands (ev): -10.1033 -10.1033 -10.0995 -10.0995 -6.5877 -6.5877 -6.5784 -6.5784 -5.4888 -5.4888 -5.4784 -5.4784 -0.2271 -0.2271 -0.1525 -0.1525 0.5592 0.5592 0.7397 0.7397 1.0505 1.0505 1.2861 1.2861 1.8492 1.8492 2.0666 2.0666 2.6074 2.6074 2.7053 2.7053 3.2245 3.2245 3.4067 3.4067 6.0254 6.0254 6.4569 6.4569 7.2153 7.2153 7.7028 7.7028 k = 0.4267 0.4157 0.1711 ( 6856 PWs) bands (ev): -10.1013 -10.1013 -10.0972 -10.0972 -6.5649 -6.5649 -6.5548 -6.5548 -5.5106 -5.5106 -5.4994 -5.4994 -0.2189 -0.2189 -0.1329 -0.1329 0.5249 0.5249 0.6993 0.6993 1.0286 1.0286 1.2459 1.2459 1.8490 1.8490 2.0703 2.0703 2.6108 2.6108 2.7028 2.7028 3.2235 3.2235 3.4004 3.4004 6.0506 6.0506 6.4986 6.4986 7.2212 7.2212 7.7454 7.7454 k = 0.4200 0.4272 0.1711 ( 6856 PWs) bands (ev): -10.0992 -10.0992 -10.0948 -10.0948 -6.5400 -6.5400 -6.5291 -6.5291 -5.5346 -5.5346 -5.5225 -5.5225 -0.2106 -0.2106 -0.1119 -0.1119 0.4919 0.4919 0.6605 0.6605 1.0026 1.0026 1.2002 1.2002 1.8526 1.8526 2.0763 2.0763 2.6152 2.6152 2.7022 2.7022 3.2199 3.2199 3.3908 3.3908 6.0747 6.0747 6.5363 6.5363 7.2278 7.2278 7.7858 7.7858 k = 0.4133 0.4388 0.1711 ( 6862 PWs) bands (ev): -10.0970 -10.0970 -10.0923 -10.0923 -6.5130 -6.5130 -6.5013 -6.5013 -5.5607 -5.5607 -5.5478 -5.5478 -0.2025 -0.2025 -0.0896 -0.0896 0.4604 0.4604 0.6244 0.6244 0.9728 0.9728 1.1505 1.1505 1.8594 1.8594 2.0846 2.0846 2.6197 2.6197 2.7039 2.7039 3.2130 3.2130 3.3785 3.3785 6.0969 6.0969 6.5706 6.5706 7.2337 7.2337 7.8171 7.8171 k = 0.4067 0.4503 0.1711 ( 6866 PWs) bands (ev): -10.0948 -10.0948 -10.0899 -10.0899 -6.4839 -6.4839 -6.4716 -6.4716 -5.5889 -5.5889 -5.5753 -5.5753 -0.1948 -0.1948 -0.0661 -0.0661 0.4304 0.4304 0.5919 0.5919 0.9396 0.9396 1.0981 1.0981 1.8688 1.8688 2.0953 2.0953 2.6235 2.6235 2.7079 2.7079 3.2027 3.2027 3.3641 3.3641 6.1167 6.1167 6.6025 6.6025 7.2376 7.2376 7.8343 7.8343 k = 0.4000 0.4619 0.1711 ( 6856 PWs) bands (ev): -10.0926 -10.0926 -10.0874 -10.0874 -6.4529 -6.4529 -6.4399 -6.4399 -5.6192 -5.6192 -5.6049 -5.6049 -0.1878 -0.1878 -0.0417 -0.0417 0.4019 0.4019 0.5638 0.5638 0.9038 0.9038 1.0442 1.0442 1.8803 1.8803 2.1082 2.1082 2.6259 2.6259 2.7142 2.7142 3.1887 3.1887 3.3484 3.3484 6.1339 6.1339 6.6327 6.6327 7.2390 7.2390 7.8447 7.8447 k = 0.3933 0.4734 0.1711 ( 6852 PWs) bands (ev): -10.0904 -10.0904 -10.0851 -10.0851 -6.4198 -6.4198 -6.4062 -6.4062 -5.6516 -5.6516 -5.6366 -5.6366 -0.1817 -0.1817 -0.0164 -0.0164 0.3748 0.3748 0.5408 0.5408 0.8663 0.8663 0.9900 0.9900 1.8934 1.8934 2.1230 2.1230 2.6265 2.6265 2.7227 2.7227 3.1711 3.1711 3.3322 3.3322 6.1485 6.1485 6.6618 6.6618 7.2375 7.2375 7.8521 7.8521 k = 0.3867 0.4850 0.1711 ( 6832 PWs) bands (ev): -10.0883 -10.0883 -10.0828 -10.0828 -6.3849 -6.3849 -6.3707 -6.3707 -5.6860 -5.6860 -5.6703 -5.6703 -0.1767 -0.1767 0.0096 0.0096 0.3491 0.3491 0.5237 0.5237 0.8280 0.8280 0.9364 0.9364 1.9076 1.9076 2.1394 2.1394 2.6250 2.6250 2.7328 2.7328 3.1505 3.1505 3.3162 3.3162 6.1607 6.1607 6.6898 6.6898 7.2335 7.2335 7.8575 7.8575 k = 0.3800 0.4965 0.1711 ( 6828 PWs) bands (ev): -10.0863 -10.0863 -10.0806 -10.0806 -6.3481 -6.3481 -6.3335 -6.3335 -5.7224 -5.7224 -5.7061 -5.7061 -0.1727 -0.1727 0.0358 0.0358 0.3248 0.3248 0.5126 0.5126 0.7897 0.7897 0.8843 0.8843 1.9224 1.9224 2.1568 2.1568 2.6214 2.6214 2.7440 2.7440 3.1274 3.1274 3.3009 3.3009 6.1709 6.1709 6.7167 6.7167 7.2275 7.2275 7.8615 7.8615 k = 0.3733 0.5081 0.1711 ( 6832 PWs) bands (ev): -10.0845 -10.0845 -10.0786 -10.0786 -6.3097 -6.3097 -6.2945 -6.2945 -5.7607 -5.7607 -5.7438 -5.7438 -0.1699 -0.1699 0.0620 0.0620 0.3020 0.3020 0.5074 0.5074 0.7524 0.7524 0.8346 0.8346 1.9372 1.9372 2.1750 2.1750 2.6158 2.6158 2.7557 2.7557 3.1029 3.1029 3.2870 3.2870 6.1793 6.1793 6.7421 6.7421 7.2199 7.2199 7.8643 7.8643 k = 0.3667 0.5196 0.1711 ( 6844 PWs) bands (ev): -10.0828 -10.0828 -10.0768 -10.0768 -6.2696 -6.2696 -6.2539 -6.2539 -5.8008 -5.8008 -5.7833 -5.7833 -0.1680 -0.1680 0.0878 0.0878 0.2808 0.2808 0.5080 0.5080 0.7168 0.7168 0.7883 0.7883 1.9515 1.9515 2.1931 2.1931 2.6084 2.6084 2.7672 2.7672 3.0783 3.0783 3.2747 3.2747 6.1862 6.1862 6.7656 6.7656 7.2114 7.2114 7.8662 7.8662 k = 0.3600 0.5312 0.1711 ( 6828 PWs) bands (ev): -10.0813 -10.0813 -10.0752 -10.0752 -6.2282 -6.2282 -6.2120 -6.2120 -5.8424 -5.8424 -5.8242 -5.8242 -0.1669 -0.1669 0.1125 0.1125 0.2613 0.2613 0.5136 0.5136 0.6838 0.6838 0.7465 0.7465 1.9647 1.9647 2.2105 2.2105 2.5997 2.5997 2.7777 2.7777 3.0551 3.0551 3.2643 3.2643 6.1917 6.1917 6.7865 6.7865 7.2029 7.2029 7.8673 7.8673 k = 0.3533 0.5427 0.1711 ( 6832 PWs) bands (ev): -10.0801 -10.0801 -10.0740 -10.0740 -6.1859 -6.1859 -6.1690 -6.1690 -5.8854 -5.8854 -5.8660 -5.8660 -0.1665 -0.1665 0.1354 0.1354 0.2437 0.2437 0.5234 0.5234 0.6542 0.6542 0.7107 0.7107 1.9761 1.9761 2.2263 2.2263 2.5906 2.5906 2.7865 2.7865 3.0349 3.0349 3.2562 3.2562 6.1960 6.1960 6.8039 6.8039 7.1951 7.1951 7.8680 7.8680 k = 0.3467 0.5543 0.1711 ( 6824 PWs) bands (ev): -10.0792 -10.0792 -10.0730 -10.0730 -6.1440 -6.1440 -6.1256 -6.1256 -5.9290 -5.9290 -5.9075 -5.9075 -0.1664 -0.1664 0.1557 0.1557 0.2280 0.2280 0.5363 0.5363 0.6285 0.6285 0.6826 0.6826 1.9850 1.9850 2.2392 2.2392 2.5821 2.5821 2.7929 2.7929 3.0194 3.0194 3.2504 3.2504 6.1991 6.1991 6.8171 6.8171 7.1889 7.1889 7.8682 7.8682 k = 0.3400 0.5658 0.1711 ( 6842 PWs) bands (ev): -10.0786 -10.0786 -10.0724 -10.0724 -6.1064 -6.1064 -6.0841 -6.0841 -5.9709 -5.9709 -5.9446 -5.9446 -0.1664 -0.1664 0.1719 0.1719 0.2150 0.2150 0.5495 0.5495 0.6082 0.6082 0.6646 0.6646 1.9908 1.9908 2.2479 2.2479 2.5759 2.5759 2.7963 2.7963 3.0098 3.0098 3.2470 3.2470 6.2010 6.2010 6.8253 6.8253 7.1848 7.1848 7.8683 7.8683 k = 0.3333 0.5774 0.1711 ( 6846 PWs) bands (ev): -10.0784 -10.0784 -10.0722 -10.0722 -6.0881 -6.0881 -6.0592 -6.0592 -5.9960 -5.9960 -5.9627 -5.9627 -0.1665 -0.1665 0.1792 0.1792 0.2088 0.2088 0.5564 0.5564 0.5992 0.5992 0.6583 0.6583 1.9928 1.9928 2.2511 2.2511 2.5735 2.5735 2.7973 2.7973 3.0066 3.0066 3.2458 3.2458 6.2016 6.2016 6.8281 6.8281 7.1834 7.1834 7.8683 7.8683 k = 0.3333 0.5774 0.1711 ( 6846 PWs) bands (ev): -10.0784 -10.0784 -10.0722 -10.0722 -6.0881 -6.0881 -6.0592 -6.0592 -5.9960 -5.9960 -5.9627 -5.9627 -0.1665 -0.1665 0.1792 0.1792 0.2088 0.2088 0.5564 0.5564 0.5992 0.5992 0.6583 0.6583 1.9928 1.9928 2.2511 2.2511 2.5735 2.5735 2.7973 2.7973 3.0066 3.0066 3.2458 3.2458 6.2016 6.2016 6.8281 6.8281 7.1834 7.1834 7.8683 7.8683 k = 0.3267 0.5658 0.1711 ( 6838 PWs) bands (ev): -10.0787 -10.0787 -10.0724 -10.0724 -6.1074 -6.1074 -6.0851 -6.0851 -5.9698 -5.9698 -5.9437 -5.9437 -0.1664 -0.1664 0.1728 0.1728 0.2142 0.2142 0.5506 0.5506 0.6073 0.6073 0.6644 0.6644 1.9907 1.9907 2.2477 2.2477 2.5762 2.5762 2.7968 2.7968 3.0095 3.0095 3.2469 3.2469 6.2009 6.2009 6.8254 6.8254 7.1848 7.1848 7.8683 7.8683 k = 0.3200 0.5543 0.1711 ( 6840 PWs) bands (ev): -10.0793 -10.0793 -10.0731 -10.0731 -6.1489 -6.1489 -6.1305 -6.1305 -5.9238 -5.9238 -5.9026 -5.9026 -0.1660 -0.1660 0.1605 0.1605 0.2241 0.2241 0.5412 0.5412 0.6243 0.6243 0.6811 0.6811 1.9840 1.9840 2.2378 2.2378 2.5845 2.5845 2.7965 2.7965 3.0174 3.0174 3.2500 3.2500 6.1989 6.1989 6.8174 6.8174 7.1884 7.1884 7.8686 7.8686 k = 0.3133 0.5427 0.1711 ( 6850 PWs) bands (ev): -10.0804 -10.0804 -10.0743 -10.0743 -6.1976 -6.1976 -6.1805 -6.1805 -5.8733 -5.8733 -5.8541 -5.8541 -0.1654 -0.1654 0.1467 0.1467 0.2351 0.2351 0.5345 0.5345 0.6460 0.6460 0.7055 0.7055 1.9730 1.9730 2.2220 2.2220 2.5981 2.5981 2.7977 2.7977 3.0290 3.0290 3.2549 3.2549 6.1953 6.1953 6.8050 6.8050 7.1937 7.1937 7.8692 7.8692 k = 0.3067 0.5312 0.1711 ( 6838 PWs) bands (ev): -10.0820 -10.0820 -10.0759 -10.0759 -6.2494 -6.2494 -6.2328 -6.2328 -5.8205 -5.8205 -5.8024 -5.8024 -0.1642 -0.1642 0.1329 0.1329 0.2472 0.2472 0.5320 0.5320 0.6719 0.6719 0.7346 0.7346 1.9580 1.9580 2.2016 2.2016 2.6160 2.6160 2.8014 2.8014 3.0435 3.0435 3.2615 3.2615 6.1902 6.1902 6.7890 6.7890 7.1997 7.1997 7.8702 7.8702 k = 0.3000 0.5196 0.1711 ( 6836 PWs) bands (ev): -10.0842 -10.0842 -10.0781 -10.0781 -6.3028 -6.3028 -6.2864 -6.2864 -5.7662 -5.7662 -5.7487 -5.7487 -0.1625 -0.1625 0.1200 0.1200 0.2610 0.2610 0.5340 0.5340 0.7015 0.7015 0.7669 0.7669 1.9394 1.9394 2.1781 2.1781 2.6372 2.6372 2.8080 2.8080 3.0601 3.0601 3.2695 3.2695 6.1834 6.1834 6.7701 6.7701 7.2057 7.2057 7.8716 7.8716 k = 0.2933 0.5081 0.1711 ( 6836 PWs) bands (ev): -10.0869 -10.0869 -10.0809 -10.0809 -6.3573 -6.3573 -6.3411 -6.3411 -5.7107 -5.7107 -5.6937 -5.6937 -0.1601 -0.1601 0.1085 0.1085 0.2769 0.2769 0.5407 0.5407 0.7342 0.7342 0.8012 0.8012 1.9183 1.9183 2.1528 2.1528 2.6606 2.6606 2.8174 2.8174 3.0782 3.0782 3.2789 3.2789 6.1750 6.1750 6.7492 6.7492 7.2108 7.2108 7.8734 7.8734 k = 0.2867 0.4965 0.1711 ( 6840 PWs) bands (ev): -10.0901 -10.0901 -10.0842 -10.0842 -6.4127 -6.4127 -6.3965 -6.3965 -5.6541 -5.6541 -5.6377 -5.6377 -0.1568 -0.1568 0.0992 0.0992 0.2951 0.2951 0.5517 0.5517 0.7694 0.7694 0.8370 0.8370 1.8955 1.8955 2.1269 2.1269 2.6856 2.6856 2.8294 2.8294 3.0975 3.0975 3.2894 3.2894 6.1648 6.1648 6.7269 6.7269 7.2146 7.2146 7.8754 7.8754 k = 0.2800 0.4850 0.1711 ( 6830 PWs) bands (ev): -10.0939 -10.0939 -10.0881 -10.0881 -6.4686 -6.4686 -6.4525 -6.4525 -5.5968 -5.5968 -5.5808 -5.5808 -0.1524 -0.1524 0.0926 0.0926 0.3156 0.3156 0.5668 0.5668 0.8066 0.8066 0.8738 0.8738 1.8721 1.8721 2.1014 2.1014 2.7112 2.7112 2.8434 2.8434 3.1179 3.1179 3.3010 3.3010 6.1529 6.1529 6.7039 6.7039 7.2165 7.2165 7.8773 7.8773 k = 0.2733 0.4734 0.1711 ( 6842 PWs) bands (ev): -10.0983 -10.0983 -10.0926 -10.0926 -6.5248 -6.5248 -6.5088 -6.5088 -5.5389 -5.5389 -5.5233 -5.5233 -0.1466 -0.1466 0.0891 0.0891 0.3384 0.3384 0.5854 0.5854 0.8451 0.8451 0.9113 0.9113 1.8489 1.8489 2.0772 2.0772 2.7370 2.7370 2.8589 2.8589 3.1392 3.1392 3.3138 3.3138 6.1393 6.1393 6.6804 6.6804 7.2164 7.2164 7.8785 7.8785 k = 0.2667 0.4619 0.1711 ( 6846 PWs) bands (ev): -10.1033 -10.1033 -10.0976 -10.0976 -6.5813 -6.5813 -6.5653 -6.5653 -5.4804 -5.4804 -5.4653 -5.4653 -0.1391 -0.1391 0.0891 0.0891 0.3633 0.3633 0.6069 0.6069 0.8847 0.8847 0.9491 0.9491 1.8269 1.8269 2.0551 2.0551 2.7625 2.7625 2.8755 2.8755 3.1613 3.1613 3.3276 3.3276 6.1240 6.1240 6.6570 6.6570 7.2139 7.2139 7.8779 7.8779 k = 0.2600 0.4503 0.1711 ( 6842 PWs) bands (ev): -10.1089 -10.1089 -10.1033 -10.1033 -6.6378 -6.6378 -6.6218 -6.6218 -5.4217 -5.4217 -5.4069 -5.4069 -0.1298 -0.1298 0.0928 0.0928 0.3901 0.3901 0.6310 0.6310 0.9252 0.9252 0.9872 0.9872 1.8071 1.8071 2.0356 2.0356 2.7871 2.7871 2.8926 2.8926 3.1842 3.1842 3.3425 3.3425 6.1070 6.1070 6.6338 6.6338 7.2091 7.2091 7.8741 7.8741 k = 0.2533 0.4388 0.1711 ( 6856 PWs) bands (ev): -10.1151 -10.1151 -10.1096 -10.1096 -6.6942 -6.6942 -6.6782 -6.6782 -5.3627 -5.3627 -5.3484 -5.3484 -0.1182 -0.1182 0.1003 0.1003 0.4183 0.4183 0.6569 0.6569 0.9662 0.9662 1.0253 1.0253 1.7901 1.7901 2.0194 2.0194 2.8105 2.8105 2.9098 2.9098 3.2077 3.2077 3.3586 3.3586 6.0885 6.0885 6.6109 6.6109 7.2020 7.2020 7.8654 7.8654 k = 0.2467 0.4272 0.1711 ( 6864 PWs) bands (ev): -10.1219 -10.1219 -10.1164 -10.1164 -6.7503 -6.7503 -6.7344 -6.7344 -5.3038 -5.3038 -5.2898 -5.2898 -0.1042 -0.1042 0.1119 0.1119 0.4478 0.4478 0.6840 0.6840 1.0076 1.0076 1.0633 1.0633 1.7768 1.7768 2.0070 2.0070 2.8322 2.8322 2.9267 2.9267 3.2319 3.2319 3.3760 3.3760 6.0685 6.0685 6.5885 6.5885 7.1928 7.1928 7.8508 7.8508 k = 0.2400 0.4157 0.1711 ( 6858 PWs) bands (ev): -10.1293 -10.1293 -10.1238 -10.1238 -6.8061 -6.8061 -6.7902 -6.7902 -5.2449 -5.2449 -5.2314 -5.2314 -0.0875 -0.0875 0.1276 0.1276 0.4779 0.4779 0.7117 0.7117 1.0493 1.0493 1.1012 1.1012 1.7677 1.7677 1.9988 1.9988 2.8520 2.8520 2.9432 2.9432 3.2567 3.2567 3.3947 3.3947 6.0471 6.0471 6.5664 6.5664 7.1817 7.1817 7.8306 7.8306 k = 0.2333 0.4041 0.1711 ( 6856 PWs) bands (ev): -10.1372 -10.1372 -10.1318 -10.1318 -6.8614 -6.8614 -6.8454 -6.8454 -5.1864 -5.1864 -5.1731 -5.1731 -0.0679 -0.0679 0.1473 0.1473 0.5084 0.5084 0.7396 0.7396 1.0910 1.0910 1.1393 1.1393 1.7634 1.7634 1.9952 1.9952 2.8695 2.8695 2.9590 2.9590 3.2821 3.2821 3.4148 3.4148 6.0245 6.0245 6.5446 6.5446 7.1688 7.1688 7.8060 7.8060 k = 0.2267 0.3926 0.1711 ( 6864 PWs) bands (ev): -10.1457 -10.1457 -10.1403 -10.1403 -6.9160 -6.9160 -6.9001 -6.9001 -5.1283 -5.1283 -5.1153 -5.1153 -0.0453 -0.0453 0.1712 0.1712 0.5387 0.5387 0.7671 0.7671 1.1324 1.1324 1.1776 1.1776 1.7643 1.7643 1.9965 1.9965 2.8846 2.8846 2.9740 2.9740 3.3079 3.3079 3.4364 3.4364 6.0007 6.0007 6.5230 6.5230 7.1546 7.1546 7.7779 7.7779 k = 0.2200 0.3811 0.1711 ( 6874 PWs) bands (ev): -10.1546 -10.1546 -10.1492 -10.1492 -6.9700 -6.9700 -6.9541 -6.9541 -5.0708 -5.0708 -5.0581 -5.0581 -0.0195 -0.0195 0.1992 0.1992 0.5686 0.5686 0.7939 0.7939 1.1733 1.1733 1.2166 1.2166 1.7705 1.7705 2.0028 2.0028 2.8971 2.8971 2.9882 2.9882 3.3341 3.3341 3.4594 3.4594 5.9758 5.9758 6.5012 6.5012 7.1393 7.1393 7.7474 7.7474 k = 0.2133 0.3695 0.1711 ( 6870 PWs) bands (ev): -10.1641 -10.1641 -10.1587 -10.1587 -7.0231 -7.0231 -7.0073 -7.0073 -5.0141 -5.0141 -5.0015 -5.0015 0.0096 0.0096 0.2312 0.2312 0.5978 0.5978 0.8199 0.8199 1.2132 1.2132 1.2566 1.2566 1.7821 1.7821 2.0143 2.0143 2.9070 2.9070 3.0015 3.0015 3.3607 3.3607 3.4838 3.4838 5.9500 5.9500 6.4791 6.4791 7.1232 7.1232 7.7151 7.7151 k = 0.2067 0.3580 0.1711 ( 6878 PWs) bands (ev): -10.1739 -10.1739 -10.1686 -10.1686 -7.0753 -7.0753 -7.0595 -7.0595 -4.9583 -4.9583 -4.9459 -4.9459 0.0421 0.0421 0.2670 0.2670 0.6260 0.6260 0.8450 0.8450 1.2521 1.2521 1.2976 1.2976 1.7991 1.7991 2.0309 2.0309 2.9145 2.9145 3.0139 3.0139 3.3876 3.3876 3.5095 3.5095 5.9234 5.9234 6.4562 6.4562 7.1066 7.1066 7.6815 7.6815 k = 0.2000 0.3464 0.1711 ( 6878 PWs) bands (ev): -10.1842 -10.1842 -10.1789 -10.1789 -7.1265 -7.1265 -7.1108 -7.1108 -4.9035 -4.9035 -4.8912 -4.8912 0.0779 0.0779 0.3067 0.3067 0.6533 0.6533 0.8695 0.8695 1.2900 1.2900 1.3393 1.3393 1.8210 1.8210 2.0528 2.0528 2.9195 2.9195 3.0255 3.0255 3.4147 3.4147 3.5362 3.5362 5.8961 5.8961 6.4323 6.4323 7.0898 7.0898 7.6470 7.6470 k = 0.1933 0.3349 0.1711 ( 6878 PWs) bands (ev): -10.1949 -10.1949 -10.1896 -10.1896 -7.1766 -7.1766 -7.1610 -7.1610 -4.8499 -4.8499 -4.8377 -4.8377 0.1170 0.1170 0.3498 0.3498 0.6797 0.6797 0.8934 0.8934 1.3271 1.3271 1.3812 1.3812 1.8475 1.8475 2.0798 2.0798 2.9223 2.9223 3.0365 3.0365 3.4421 3.4421 3.5638 3.5638 5.8681 5.8681 6.4070 6.4070 7.0729 7.0729 7.6119 7.6119 k = 0.1867 0.3233 0.1711 ( 6874 PWs) bands (ev): -10.2059 -10.2059 -10.2005 -10.2005 -7.2256 -7.2256 -7.2100 -7.2100 -4.7976 -4.7976 -4.7854 -4.7854 0.1594 0.1594 0.3963 0.3963 0.7055 0.7055 0.9174 0.9174 1.3636 1.3636 1.4226 1.4226 1.8780 1.8780 2.1119 2.1119 2.9232 2.9232 3.0470 3.0470 3.4696 3.4696 3.5922 3.5922 5.8394 5.8394 6.3801 6.3801 7.0561 7.0561 7.5765 7.5765 k = 0.1800 0.3118 0.1711 ( 6880 PWs) bands (ev): -10.2171 -10.2171 -10.2118 -10.2118 -7.2732 -7.2732 -7.2579 -7.2579 -4.7468 -4.7468 -4.7347 -4.7347 0.2049 0.2049 0.4457 0.4457 0.7311 0.7311 0.9417 0.9417 1.3997 1.3997 1.4631 1.4631 1.9119 1.9119 2.1489 2.1489 2.9223 2.9223 3.0574 3.0574 3.4972 3.4972 3.6212 3.6212 5.8103 5.8103 6.3512 6.3512 7.0395 7.0395 7.5410 7.5410 k = 0.1733 0.3002 0.1711 ( 6880 PWs) bands (ev): -10.2286 -10.2286 -10.2233 -10.2233 -7.3196 -7.3196 -7.3044 -7.3044 -4.6976 -4.6976 -4.6854 -4.6854 0.2534 0.2534 0.4975 0.4975 0.7570 0.7570 0.9670 0.9670 1.4351 1.4351 1.5021 1.5021 1.9483 1.9483 2.1907 2.1907 2.9200 2.9200 3.0678 3.0678 3.5249 3.5249 3.6506 3.6506 5.7806 5.7806 6.3202 6.3202 7.0231 7.0231 7.5056 7.5056 k = 0.1667 0.2887 0.1711 ( 6880 PWs) bands (ev): -10.2402 -10.2402 -10.2350 -10.2350 -7.3646 -7.3646 -7.3496 -7.3496 -4.6500 -4.6500 -4.6379 -4.6379 0.3046 0.3046 0.5511 0.5511 0.7841 0.7841 0.9937 0.9937 1.4698 1.4698 1.5393 1.5393 1.9867 1.9867 2.2369 2.2369 2.9166 2.9166 3.0787 3.0787 3.5524 3.5524 3.6802 3.6802 5.7505 5.7505 6.2869 6.2869 7.0068 7.0068 7.4705 7.4705 k = 0.1600 0.2771 0.1711 ( 6888 PWs) bands (ev): -10.2519 -10.2519 -10.2467 -10.2467 -7.4081 -7.4081 -7.3934 -7.3934 -4.6042 -4.6042 -4.5921 -4.5921 0.3582 0.3582 0.6056 0.6056 0.8134 0.8134 1.0223 1.0223 1.5034 1.5034 1.5746 1.5746 2.0262 2.0262 2.2870 2.2870 2.9126 2.9126 3.0904 3.0904 3.5799 3.5799 3.7099 3.7099 5.7201 5.7201 6.2510 6.2510 6.9906 6.9906 7.4359 7.4359 k = 0.1533 0.2656 0.1711 ( 6880 PWs) bands (ev): -10.2637 -10.2637 -10.2586 -10.2586 -7.4502 -7.4502 -7.4357 -7.4357 -4.5602 -4.5602 -4.5483 -4.5483 0.4139 0.4139 0.6595 0.6595 0.8462 0.8462 1.0534 1.0534 1.5359 1.5359 1.6078 1.6078 2.0661 2.0661 2.3402 2.3402 2.9085 2.9085 3.1032 3.1032 3.6072 3.6072 3.7396 3.7396 5.6893 5.6893 6.2126 6.2126 6.9744 6.9744 7.4019 7.4019 k = 0.1467 0.2540 0.1711 ( 6876 PWs) bands (ev): -10.2755 -10.2755 -10.2705 -10.2705 -7.4907 -7.4907 -7.4765 -7.4765 -4.5182 -4.5182 -4.5063 -4.5063 0.4711 0.4711 0.7113 0.7113 0.8842 0.8842 1.0872 1.0872 1.5668 1.5668 1.6389 1.6389 2.1059 2.1059 2.3954 2.3954 2.9051 2.9051 3.1176 3.1176 3.6343 3.6343 3.7692 3.7692 5.6581 5.6581 6.1715 6.1715 6.9580 6.9580 7.3686 7.3686 k = 0.1400 0.2425 0.1711 ( 6886 PWs) bands (ev): -10.2873 -10.2873 -10.2823 -10.2823 -7.5296 -7.5296 -7.5158 -7.5158 -4.4781 -4.4781 -4.4664 -4.4664 0.5295 0.5295 0.7594 0.7594 0.9287 0.9287 1.1242 1.1242 1.5961 1.5961 1.6680 1.6680 2.1452 2.1452 2.4514 2.4514 2.9035 2.9035 3.1338 3.1338 3.6611 3.6611 3.7986 3.7986 5.6268 5.6268 6.1278 6.1278 6.9413 6.9413 7.3359 7.3359 k = 0.1333 0.2309 0.1711 ( 6878 PWs) bands (ev): -10.2989 -10.2989 -10.2940 -10.2940 -7.5669 -7.5669 -7.5536 -7.5536 -4.4401 -4.4401 -4.4286 -4.4286 0.5884 0.5884 0.8030 0.8030 0.9802 0.9802 1.1647 1.1647 1.6237 1.6237 1.6952 1.6952 2.1834 2.1834 2.5060 2.5060 2.9054 2.9054 3.1521 3.1521 3.6876 3.6876 3.8277 3.8277 5.5953 5.5953 6.0812 6.0812 6.9241 6.9241 7.3038 7.3038 k = 0.1267 0.2194 0.1711 ( 6888 PWs) bands (ev): -10.3104 -10.3104 -10.3056 -10.3056 -7.6026 -7.6026 -7.5896 -7.5896 -4.4041 -4.4041 -4.3929 -4.3929 0.6473 0.6473 0.8428 0.8428 1.0380 1.0380 1.2085 1.2085 1.6494 1.6494 1.7206 1.7206 2.2203 2.2203 2.5566 2.5566 2.9131 2.9131 3.1728 3.1728 3.7138 3.7138 3.8564 3.8564 5.5636 5.5636 6.0319 6.0319 6.9064 6.9064 7.2721 7.2721 k = 0.1200 0.2078 0.1711 ( 6878 PWs) bands (ev): -10.3216 -10.3216 -10.3170 -10.3170 -7.6366 -7.6366 -7.6241 -7.6241 -4.3701 -4.3701 -4.3592 -4.3592 0.7058 0.7058 0.8798 0.8798 1.1004 1.1004 1.2555 1.2555 1.6733 1.6733 1.7442 1.7442 2.2559 2.2559 2.5999 2.5999 2.9294 2.9294 3.1959 3.1959 3.7397 3.7397 3.8846 3.8846 5.5318 5.5318 5.9798 5.9798 6.8881 6.8881 7.2404 7.2404 k = 0.1133 0.1963 0.1711 ( 6874 PWs) bands (ev): -10.3326 -10.3326 -10.3281 -10.3281 -7.6688 -7.6688 -7.6568 -7.6568 -4.3383 -4.3383 -4.3278 -4.3278 0.7633 0.7633 0.9155 0.9155 1.1659 1.1659 1.3051 1.3051 1.6953 1.6953 1.7664 1.7664 2.2903 2.2903 2.6331 2.6331 2.9570 2.9570 3.2215 3.2215 3.7652 3.7652 3.9121 3.9121 5.5000 5.5000 5.9249 5.9249 6.8691 6.8691 7.2079 7.2079 k = 0.1067 0.1848 0.1711 ( 6862 PWs) bands (ev): -10.3432 -10.3432 -10.3389 -10.3389 -7.6993 -7.6993 -7.6878 -7.6878 -4.3085 -4.3085 -4.2984 -4.2984 0.8196 0.8196 0.9506 0.9506 1.2331 1.2331 1.3564 1.3564 1.7156 1.7156 1.7870 1.7870 2.3237 2.3237 2.6554 2.6554 2.9965 2.9965 3.2496 3.2496 3.7903 3.7903 3.9387 3.9387 5.4681 5.4681 5.8672 5.8672 6.8494 6.8494 7.1736 7.1736 k = 0.1000 0.1732 0.1711 ( 6866 PWs) bands (ev): -10.3535 -10.3535 -10.3494 -10.3494 -7.7280 -7.7280 -7.7171 -7.7171 -4.2808 -4.2808 -4.2712 -4.2712 0.8743 0.8743 0.9857 0.9857 1.3008 1.3008 1.4083 1.4083 1.7343 1.7343 1.8063 1.8063 2.3566 2.3566 2.6685 2.6685 3.0462 3.0462 3.2799 3.2799 3.8152 3.8152 3.9642 3.9642 5.4361 5.4361 5.8068 5.8068 6.8289 6.8289 7.1359 7.1359 k = 0.0933 0.1617 0.1711 ( 6862 PWs) bands (ev): -10.3633 -10.3633 -10.3594 -10.3594 -7.7550 -7.7550 -7.7447 -7.7447 -4.2552 -4.2552 -4.2460 -4.2460 0.9273 0.9273 1.0209 1.0209 1.3678 1.3678 1.4595 1.4595 1.7515 1.7515 1.8242 1.8242 2.3894 2.3894 2.6755 2.6755 3.1031 3.1031 3.3124 3.3124 3.8396 3.8396 3.9883 3.9883 5.4039 5.4039 5.7438 5.7438 6.8074 6.8074 7.0931 7.0931 k = 0.0867 0.1501 0.1711 ( 6858 PWs) bands (ev): -10.3727 -10.3727 -10.3690 -10.3690 -7.7801 -7.7801 -7.7704 -7.7704 -4.2316 -4.2316 -4.2229 -4.2229 0.9787 0.9787 1.0565 1.0565 1.4327 1.4327 1.5088 1.5088 1.7676 1.7676 1.8407 1.8407 2.4226 2.4226 2.6796 2.6796 3.1643 3.1643 3.3469 3.3469 3.8638 3.8638 4.0106 4.0106 5.3713 5.3713 5.6784 5.6784 6.7849 6.7849 7.0441 7.0441 k = 0.0800 0.1386 0.1711 ( 6862 PWs) bands (ev): -10.3816 -10.3816 -10.3781 -10.3781 -7.8034 -7.8034 -7.7944 -7.7944 -4.2099 -4.2099 -4.2018 -4.2018 1.0282 1.0282 1.0924 1.0924 1.4935 1.4935 1.5558 1.5558 1.7828 1.7828 1.8556 1.8556 2.4568 2.4568 2.6831 2.6831 3.2278 3.2278 3.3833 3.3833 3.8874 3.8874 4.0309 4.0309 5.3381 5.3381 5.6110 5.6110 6.7612 6.7612 6.9889 6.9889 k = 0.0733 0.1270 0.1711 ( 6876 PWs) bands (ev): -10.3898 -10.3898 -10.3866 -10.3866 -7.8248 -7.8248 -7.8165 -7.8165 -4.1902 -4.1902 -4.1827 -4.1827 1.0758 1.0758 1.1286 1.1286 1.5475 1.5475 1.6005 1.6005 1.7973 1.7973 1.8686 1.8686 2.4919 2.4919 2.6881 2.6881 3.2922 3.2922 3.4217 3.4217 3.9105 3.9105 4.0486 4.0486 5.3037 5.3037 5.5422 5.5422 6.7362 6.7362 6.9286 6.9286 k = 0.0667 0.1155 0.1711 ( 6898 PWs) bands (ev): -10.3975 -10.3975 -10.3946 -10.3946 -7.8445 -7.8445 -7.8368 -7.8368 -4.1724 -4.1724 -4.1656 -4.1656 1.1213 1.1213 1.1649 1.1649 1.5919 1.5919 1.6435 1.6435 1.8116 1.8116 1.8796 1.8796 2.5278 2.5278 2.6960 2.6960 3.3563 3.3563 3.4623 3.4623 3.9328 3.9328 4.0633 4.0633 5.2677 5.2677 5.4729 5.4729 6.7097 6.7097 6.8654 6.8654 k = 0.0600 0.1039 0.1711 ( 6892 PWs) bands (ev): -10.4046 -10.4046 -10.4019 -10.4019 -7.8622 -7.8622 -7.8552 -7.8552 -4.1564 -4.1564 -4.1502 -4.1502 1.1644 1.1644 1.2011 1.2011 1.6263 1.6263 1.6837 1.6837 1.8258 1.8258 1.8883 1.8883 2.5639 2.5639 2.7079 2.7079 3.4195 3.4195 3.5054 3.5054 3.9539 3.9539 4.0745 4.0745 5.2294 5.2294 5.4042 5.4042 6.6819 6.6819 6.8018 6.8018 k = 0.0533 0.0924 0.1711 ( 6900 PWs) bands (ev): -10.4110 -10.4110 -10.4085 -10.4085 -7.8780 -7.8780 -7.8718 -7.8718 -4.1423 -4.1423 -4.1367 -4.1367 1.2047 1.2047 1.2371 1.2371 1.6527 1.6527 1.7182 1.7182 1.8401 1.8401 1.8943 1.8943 2.5996 2.5996 2.7241 2.7241 3.4811 3.4811 3.5514 3.5514 3.9731 3.9731 4.0818 4.0818 5.1882 5.1882 5.3376 5.3376 6.6531 6.6531 6.7401 6.7401 k = 0.0467 0.0808 0.1711 ( 6882 PWs) bands (ev): -10.4167 -10.4167 -10.4145 -10.4145 -7.8919 -7.8919 -7.8864 -7.8864 -4.1298 -4.1298 -4.1250 -4.1250 1.2420 1.2420 1.2721 1.2721 1.6731 1.6731 1.7453 1.7453 1.8540 1.8540 1.8978 1.8978 2.6344 2.6344 2.7436 2.7436 3.5410 3.5410 3.6004 3.6004 3.9898 3.9898 4.0846 4.0846 5.1441 5.1441 5.2746 5.2746 6.6237 6.6237 6.6826 6.6826 k = 0.0400 0.0693 0.1711 ( 6874 PWs) bands (ev): -10.4216 -10.4216 -10.4198 -10.4198 -7.9040 -7.9040 -7.8992 -7.8992 -4.1191 -4.1191 -4.1149 -4.1149 1.2761 1.2761 1.3053 1.3053 1.6892 1.6892 1.7648 1.7648 1.8667 1.8667 1.8990 1.8990 2.6680 2.6680 2.7648 2.7648 3.5994 3.5994 3.6519 3.6519 4.0027 4.0027 4.0827 4.0827 5.0981 5.0981 5.2161 5.2161 6.5944 6.5944 6.6311 6.6311 k = 0.0333 0.0577 0.1711 ( 6874 PWs) bands (ev): -10.4258 -10.4258 -10.4243 -10.4243 -7.9141 -7.9141 -7.9102 -7.9102 -4.1101 -4.1101 -4.1066 -4.1066 1.3069 1.3069 1.3354 1.3354 1.7025 1.7025 1.7773 1.7773 1.8770 1.8770 1.8984 1.8984 2.7003 2.7003 2.7852 2.7852 3.6572 3.6572 3.7047 3.7047 4.0103 4.0103 4.0753 4.0753 5.0533 5.0533 5.1622 5.1622 6.5658 6.5658 6.5875 6.5875 k = 0.0267 0.0462 0.1711 ( 6866 PWs) bands (ev): -10.4293 -10.4293 -10.4280 -10.4280 -7.9223 -7.9223 -7.9192 -7.9192 -4.1027 -4.1027 -4.0998 -4.0998 1.3343 1.3343 1.3610 1.3610 1.7143 1.7143 1.7837 1.7837 1.8845 1.8845 1.8967 1.8967 2.7307 2.7307 2.8026 2.8026 3.7149 3.7149 3.7572 3.7572 4.0114 4.0114 4.0620 4.0620 5.0136 5.0136 5.1125 5.1125 6.5388 6.5388 6.5530 6.5530 k = 0.0200 0.0346 0.1711 ( 6868 PWs) bands (ev): -10.4319 -10.4319 -10.4310 -10.4310 -7.9287 -7.9287 -7.9263 -7.9263 -4.0969 -4.0969 -4.0947 -4.0947 1.3579 1.3579 1.3808 1.3808 1.7257 1.7257 1.7845 1.7845 1.8893 1.8893 1.8948 1.8948 2.7585 2.7585 2.8151 2.8151 3.7725 3.7725 3.8078 3.8078 4.0046 4.0046 4.0419 4.0419 4.9833 4.9833 5.0672 5.0672 6.5155 6.5155 6.5270 6.5270 k = 0.0133 0.0231 0.1711 ( 6876 PWs) bands (ev): -10.4338 -10.4338 -10.4332 -10.4332 -7.9331 -7.9331 -7.9315 -7.9315 -4.0926 -4.0926 -4.0912 -4.0912 1.3770 1.3770 1.3941 1.3941 1.7373 1.7373 1.7803 1.7803 1.8918 1.8918 1.8935 1.8935 2.7824 2.7824 2.8216 2.8216 3.8293 3.8293 3.8551 3.8551 3.9894 3.9894 4.0140 4.0140 4.9655 4.9655 5.0273 5.0273 6.4988 6.4988 6.5078 6.5078 k = 0.0067 0.0115 0.1711 ( 6878 PWs) bands (ev): -10.4348 -10.4348 -10.4345 -10.4345 -7.9355 -7.9355 -7.9347 -7.9347 -4.0900 -4.0900 -4.0893 -4.0893 1.3909 1.3909 1.4001 1.4001 1.7494 1.7494 1.7721 1.7721 1.8927 1.8927 1.8930 1.8930 2.8014 2.8014 2.8215 2.8215 3.8837 3.8837 3.8978 3.8978 3.9662 3.9662 3.9780 3.9780 4.9619 4.9619 4.9948 4.9948 6.4899 6.4899 6.4950 6.4950 k = 0.0000 0.0000 0.1711 ( 6878 PWs) bands (ev): -10.4351 -10.4351 -10.4351 -10.4351 -7.9361 -7.9361 -7.9361 -7.9361 -4.0888 -4.0888 -4.0888 -4.0888 1.3989 1.3989 1.3989 1.3989 1.7614 1.7614 1.7614 1.7614 1.8929 1.8929 1.8929 1.8929 2.8147 2.8147 2.8147 2.8147 3.9306 3.9306 3.9306 3.9306 3.9387 3.9387 3.9387 3.9387 4.9722 4.9722 4.9722 4.9722 6.4888 6.4888 6.4888 6.4888 k = 0.5000 0.2887 0.1711 ( 6884 PWs) bands (ev): -10.1132 -10.1132 -10.1132 -10.1132 -6.6949 -6.6949 -6.6949 -6.6949 -5.3833 -5.3833 -5.3833 -5.3833 -0.2628 -0.2628 -0.2628 -0.2628 0.8906 0.8906 0.8906 0.8906 1.2593 1.2593 1.2593 1.2593 2.0156 2.0156 2.0156 2.0156 2.7003 2.7003 2.7003 2.7003 3.2771 3.2771 3.2771 3.2771 5.9700 5.9700 5.9700 5.9700 7.3499 7.3499 7.3499 7.3499 k = 0.5000 0.2887 0.1580 ( 6880 PWs) bands (ev): -10.1136 -10.1136 -10.1127 -10.1127 -6.6988 -6.6988 -6.6909 -6.6909 -5.3861 -5.3861 -5.3805 -5.3805 -0.2807 -0.2807 -0.2433 -0.2433 0.8720 0.8720 0.9058 0.9058 1.2441 1.2441 1.2749 1.2749 1.9713 1.9713 2.0660 2.0660 2.6738 2.6738 2.7246 2.7246 3.2428 3.2428 3.3093 3.3093 5.9423 5.9423 5.9983 5.9983 7.3319 7.3319 7.3674 7.3674 k = 0.5000 0.2887 0.1448 ( 6876 PWs) bands (ev): -10.1140 -10.1140 -10.1123 -10.1123 -6.7026 -6.7026 -6.6870 -6.6870 -5.3889 -5.3889 -5.3778 -5.3778 -0.2968 -0.2968 -0.2223 -0.2223 0.8508 0.8508 0.9168 0.9168 1.2300 1.2300 1.2897 1.2897 1.9352 1.9352 2.1206 2.1206 2.6458 2.6458 2.7456 2.7456 3.2075 3.2075 3.3386 3.3386 5.9157 5.9157 6.0267 6.0267 7.3139 7.3139 7.3841 7.3841 k = 0.5000 0.2887 0.1316 ( 6862 PWs) bands (ev): -10.1144 -10.1144 -10.1119 -10.1119 -6.7063 -6.7063 -6.6831 -6.6831 -5.3916 -5.3916 -5.3752 -5.3752 -0.3113 -0.3113 -0.2001 -0.2001 0.8282 0.8282 0.9230 0.9230 1.2175 1.2175 1.3025 1.3025 1.9094 1.9094 2.1774 2.1774 2.6172 2.6172 2.7622 2.7622 3.1726 3.1726 3.3644 3.3644 5.8905 5.8905 6.0548 6.0548 7.2964 7.2964 7.3995 7.3995 k = 0.5000 0.2887 0.1185 ( 6874 PWs) bands (ev): -10.1148 -10.1148 -10.1115 -10.1115 -6.7098 -6.7098 -6.6794 -6.6794 -5.3943 -5.3943 -5.3728 -5.3728 -0.3239 -0.3239 -0.1770 -0.1770 0.8049 0.8049 0.9242 0.9242 1.2063 1.2063 1.3126 1.3126 1.8952 1.8952 2.2347 2.2347 2.5887 2.5887 2.7731 2.7731 3.1399 3.1399 3.3863 3.3863 5.8671 5.8671 6.0820 6.0820 7.2798 7.2798 7.4135 7.4135 k = 0.5000 0.2887 0.1053 ( 6862 PWs) bands (ev): -10.1152 -10.1152 -10.1111 -10.1111 -6.7131 -6.7131 -6.6759 -6.6759 -5.3968 -5.3968 -5.3706 -5.3706 -0.3349 -0.3349 -0.1533 -0.1533 0.7819 0.7819 0.9207 0.9207 1.1958 1.1958 1.3198 1.3198 1.8934 1.8934 2.2902 2.2902 2.5613 2.5613 2.7771 2.7771 3.1110 3.1110 3.4041 3.4041 5.8459 5.8459 6.1078 6.1078 7.2645 7.2645 7.4257 7.4257 k = 0.5000 0.2887 0.0921 ( 6860 PWs) bands (ev): -10.1155 -10.1155 -10.1108 -10.1108 -6.7161 -6.7161 -6.6727 -6.6727 -5.3992 -5.3992 -5.3686 -5.3686 -0.3442 -0.3442 -0.1297 -0.1297 0.7599 0.7599 0.9130 0.9130 1.1855 1.1855 1.3248 1.3248 1.9033 1.9033 2.3408 2.3408 2.5370 2.5370 2.7736 2.7736 3.0874 3.0874 3.4180 3.4180 5.8269 5.8269 6.1318 6.1318 7.2507 7.2507 7.4361 7.4361 k = 0.5000 0.2887 0.0790 ( 6866 PWs) bands (ev): -10.1158 -10.1158 -10.1104 -10.1104 -6.7188 -6.7188 -6.6698 -6.6698 -5.4014 -5.4014 -5.3668 -5.3668 -0.3519 -0.3519 -0.1066 -0.1066 0.7397 0.7397 0.9020 0.9020 1.1751 1.1751 1.3287 1.3287 1.9230 1.9230 2.3803 2.3803 2.5206 2.5206 2.7634 2.7634 3.0697 3.0697 3.4282 3.4282 5.8104 5.8104 6.1534 6.1534 7.2388 7.2388 7.4448 7.4448 k = 0.5000 0.2887 0.0658 ( 6870 PWs) bands (ev): -10.1161 -10.1161 -10.1102 -10.1102 -6.7211 -6.7211 -6.6672 -6.6672 -5.4033 -5.4033 -5.3652 -5.3652 -0.3582 -0.3582 -0.0848 -0.0848 0.7219 0.7219 0.8888 0.8888 1.1648 1.1648 1.3320 1.3320 1.9503 1.9503 2.3979 2.3979 2.5208 2.5208 2.7489 2.7489 3.0570 3.0570 3.4351 3.4351 5.7964 5.7964 6.1724 6.1724 7.2288 7.2288 7.4517 7.4517 k = 0.5000 0.2887 0.0527 ( 6886 PWs) bands (ev): -10.1163 -10.1163 -10.1100 -10.1100 -6.7231 -6.7231 -6.6651 -6.6651 -5.4049 -5.4049 -5.3640 -5.3640 -0.3632 -0.3632 -0.0652 -0.0652 0.7068 0.7068 0.8749 0.8749 1.1552 1.1552 1.3352 1.3352 1.9821 1.9821 2.3910 2.3910 2.5383 2.5383 2.7340 2.7340 3.0479 3.0479 3.4394 3.4394 5.7850 5.7850 6.1883 6.1883 7.2208 7.2208 7.4571 7.4571 k = 0.5000 0.2887 0.0395 ( 6882 PWs) bands (ev): -10.1165 -10.1165 -10.1098 -10.1098 -6.7246 -6.7246 -6.6634 -6.6634 -5.4062 -5.4062 -5.3629 -5.3629 -0.3669 -0.3669 -0.0487 -0.0487 0.6948 0.6948 0.8617 0.8617 1.1470 1.1470 1.3382 1.3382 2.0153 2.0153 2.3719 2.3719 2.5589 2.5589 2.7227 2.7227 3.0412 3.0412 3.4417 3.4417 5.7762 5.7762 6.2009 6.2009 7.2148 7.2148 7.4611 7.4611 k = 0.5000 0.2887 0.0263 ( 6882 PWs) bands (ev): -10.1166 -10.1166 -10.1096 -10.1096 -6.7257 -6.7257 -6.6622 -6.6622 -5.4071 -5.4071 -5.3622 -5.3622 -0.3695 -0.3695 -0.0361 -0.0361 0.6862 0.6862 0.8509 0.8509 1.1408 1.1408 1.3407 1.3407 2.0458 2.0458 2.3505 2.3505 2.5733 2.5733 2.7175 2.7175 3.0363 3.0363 3.4428 3.4428 5.7700 5.7700 6.2101 6.2101 7.2106 7.2106 7.4637 7.4637 k = 0.5000 0.2887 0.0132 ( 6886 PWs) bands (ev): -10.1167 -10.1167 -10.1096 -10.1096 -6.7264 -6.7264 -6.6614 -6.6614 -5.4077 -5.4077 -5.3618 -5.3618 -0.3710 -0.3710 -0.0282 -0.0282 0.6811 0.6811 0.8438 0.8438 1.1369 1.1369 1.3423 1.3423 2.0685 2.0685 2.3334 2.3334 2.5800 2.5800 2.7171 2.7171 3.0331 3.0331 3.4432 3.4432 5.7662 5.7662 6.2156 6.2156 7.2082 7.2082 7.4653 7.4653 k = 0.5000 0.2887-0.0000 ( 6882 PWs) bands (ev): -10.1168 -10.1168 -10.1095 -10.1095 -6.7266 -6.7266 -6.6612 -6.6612 -5.4079 -5.4079 -5.3616 -5.3616 -0.3715 -0.3715 -0.0255 -0.0255 0.6793 0.6793 0.8413 0.8413 1.1356 1.1356 1.3429 1.3429 2.0770 2.0770 2.3267 2.3267 2.5818 2.5818 2.7175 2.7175 3.0319 3.0319 3.4432 3.4432 5.7650 5.7650 6.2175 6.2175 7.2074 7.2074 7.4658 7.4658 k = 0.3333 0.5774-0.0000 ( 6840 PWs) bands (ev): -10.0790 -10.0790 -10.0717 -10.0717 -6.0929 -6.0861 -6.0606 -6.0606 -5.9994 -5.9893 -5.9612 -5.9612 -0.2643 -0.2643 -0.0536 0.2707 0.3203 0.3203 0.4908 0.4908 0.5750 0.9675 0.9675 1.0250 1.4618 1.4618 2.0950 2.2455 2.4152 2.4152 2.7447 2.7447 3.2444 3.3693 3.5069 3.5069 5.9287 5.9287 6.6357 7.0488 7.3680 7.3680 7.9423 7.9565 k = 0.3333 0.5774 0.0132 ( 6837 PWs) bands (ev): -10.0790 -10.0790 -10.0717 -10.0717 -6.0929 -6.0861 -6.0606 -6.0606 -5.9994 -5.9893 -5.9612 -5.9612 -0.2633 -0.2633 -0.0521 0.2719 0.3210 0.3210 0.4878 0.4878 0.5723 0.9641 0.9641 1.0202 1.4678 1.4678 2.1007 2.2497 2.4189 2.4189 2.7408 2.7408 3.2416 3.3660 3.5042 3.5042 5.9323 5.9323 6.6371 7.0468 7.3657 7.3657 7.9444 7.9553 k = 0.3333 0.5774 0.0263 ( 6828 PWs) bands (ev): -10.0790 -10.0790 -10.0717 -10.0717 -6.0928 -6.0861 -6.0605 -6.0605 -5.9994 -5.9895 -5.9613 -5.9613 -0.2601 -0.2601 -0.0474 0.2755 0.3231 0.3231 0.4794 0.4794 0.5646 0.9538 0.9538 1.0063 1.4853 1.4853 2.1175 2.2622 2.4298 2.4298 2.7295 2.7295 3.2333 3.3561 3.4962 3.4962 5.9427 5.9427 6.6415 7.0409 7.3591 7.3591 7.9503 7.9519 k = 0.3333 0.5774 0.0395 ( 6825 PWs) bands (ev): -10.0789 -10.0789 -10.0717 -10.0717 -6.0925 -6.0861 -6.0604 -6.0604 -5.9993 -5.9898 -5.9614 -5.9614 -0.2549 -0.2549 -0.0397 0.2811 0.3256 0.3256 0.4673 0.4673 0.5525 0.9374 0.9374 0.9841 1.5133 1.5133 2.1443 2.2824 2.4468 2.4468 2.7115 2.7115 3.2196 3.3400 3.4831 3.4831 5.9597 5.9597 6.6486 7.0315 7.3482 7.3482 7.9464 7.9464 k = 0.3333 0.5774 0.0527 ( 6804 PWs) bands (ev): -10.0789 -10.0789 -10.0718 -10.0718 -6.0922 -6.0861 -6.0603 -6.0603 -5.9992 -5.9901 -5.9615 -5.9615 -0.2478 -0.2478 -0.0290 0.2883 0.3268 0.3268 0.4544 0.4544 0.5371 0.9155 0.9155 0.9552 1.5504 1.5504 2.1796 2.3096 2.4677 2.4677 2.6887 2.6887 3.2009 3.3178 3.4650 3.4650 5.9823 5.9823 6.6583 7.0187 7.3337 7.3337 7.9388 7.9388 k = 0.3333 0.5774 0.0658 ( 6828 PWs) bands (ev): -10.0788 -10.0788 -10.0718 -10.0718 -6.0919 -6.0862 -6.0602 -6.0602 -5.9991 -5.9907 -5.9617 -5.9617 -0.2390 -0.2390 -0.0153 0.2959 0.3240 0.3240 0.4450 0.4450 0.5201 0.8893 0.8893 0.9210 1.5950 1.5950 2.2216 2.3426 2.4879 2.4879 2.6652 2.6652 3.1776 3.2901 3.4426 3.4426 6.0096 6.0096 6.6705 7.0031 7.3159 7.3159 7.9296 7.9296 k = 0.3333 0.5774 0.0790 ( 6819 PWs) bands (ev): -10.0788 -10.0788 -10.0719 -10.0719 -6.0915 -6.0862 -6.0600 -6.0600 -5.9989 -5.9912 -5.9619 -5.9619 -0.2288 -0.2288 0.0012 0.3021 0.3144 0.3144 0.4430 0.4430 0.5040 0.8595 0.8595 0.8829 1.6457 1.6457 2.2687 2.3803 2.4979 2.4979 2.6500 2.6500 3.1504 3.2576 3.4163 3.4163 6.0402 6.0402 6.6850 6.9852 7.2957 7.2957 7.9193 7.9193 k = 0.3333 0.5774 0.0921 ( 6837 PWs) bands (ev): -10.0787 -10.0787 -10.0720 -10.0720 -6.0910 -6.0864 -6.0598 -6.0598 -5.9987 -5.9918 -5.9621 -5.9621 -0.2174 -0.2174 0.0204 0.2981 0.2981 0.3043 0.4498 0.4498 0.4923 0.8273 0.8273 0.8424 1.7010 1.7010 2.3190 2.4211 2.4856 2.4856 2.6549 2.6549 3.1203 3.2210 3.3871 3.3871 6.0727 6.0727 6.7014 6.9654 7.2740 7.2740 7.9085 7.9085 k = 0.3333 0.5774 0.1053 ( 6822 PWs) bands (ev): -10.0786 -10.0786 -10.0720 -10.0720 -6.0905 -6.0865 -6.0597 -6.0597 -5.9984 -5.9925 -5.9622 -5.9622 -0.2056 -0.2056 0.0421 0.2779 0.2779 0.2993 0.4636 0.4636 0.4888 0.7935 0.7935 0.8004 1.7593 1.7593 2.3709 2.4518 2.4518 2.4630 2.6784 2.6784 3.0885 3.1814 3.3560 3.3560 6.1052 6.1052 6.7196 6.9442 7.2518 7.2518 7.8979 7.8979 k = 0.3333 0.5774 0.1185 ( 6813 PWs) bands (ev): -10.0786 -10.0786 -10.0721 -10.0721 -6.0900 -6.0867 -6.0595 -6.0595 -5.9980 -5.9932 -5.9624 -5.9624 -0.1939 -0.1939 0.0662 0.2569 0.2569 0.2855 0.4824 0.4824 0.4957 0.7580 0.7593 0.7593 1.8190 1.8190 2.4064 2.4064 2.4225 2.5036 2.7101 2.7101 3.0570 3.1401 3.3245 3.3245 6.1358 6.1358 6.7393 6.9218 7.2305 7.2305 7.8882 7.8882 k = 0.3333 0.5774 0.1316 ( 6825 PWs) bands (ev): -10.0785 -10.0785 -10.0721 -10.0721 -6.0895 -6.0870 -6.0594 -6.0594 -5.9976 -5.9939 -5.9625 -5.9625 -0.1831 -0.1831 0.0923 0.2377 0.2377 0.2642 0.5042 0.5042 0.5122 0.7160 0.7256 0.7256 1.8780 1.8780 2.3563 2.3563 2.4717 2.5395 2.7427 2.7427 3.0288 3.0990 3.2947 3.2947 6.1626 6.1626 6.7602 6.8988 7.2115 7.2115 7.8799 7.8799 k = 0.3333 0.5774 0.1448 ( 6849 PWs) bands (ev): -10.0785 -10.0785 -10.0722 -10.0722 -6.0890 -6.0873 -6.0593 -6.0593 -5.9972 -5.9947 -5.9626 -5.9626 -0.1743 -0.1743 0.1201 0.2222 0.2222 0.2380 0.5271 0.5271 0.5361 0.6751 0.6943 0.6943 1.9326 1.9326 2.3072 2.3072 2.5159 2.5663 2.7709 2.7709 3.0081 3.0605 3.2694 3.2694 6.1836 6.1836 6.7822 6.8753 7.1965 7.1965 7.8736 7.8736 k = 0.3333 0.5774 0.1580 ( 6852 PWs) bands (ev): -10.0785 -10.0785 -10.0722 -10.0722 -6.0885 -6.0876 -6.0593 -6.0593 -5.9966 -5.9954 -5.9627 -5.9627 -0.1685 -0.1685 0.1493 0.2091 0.2123 0.2123 0.5473 0.5473 0.5656 0.6360 0.6691 0.6691 1.9754 1.9754 2.2675 2.2675 2.5513 2.5787 2.7903 2.7903 2.9997 3.0282 3.2521 3.2521 6.1970 6.1970 6.8049 6.8516 7.1868 7.1868 7.8696 7.8696 k = 0.3333 0.5774 0.1711 ( 6846 PWs) bands (ev): -10.0784 -10.0784 -10.0722 -10.0722 -6.0881 -6.0881 -6.0592 -6.0592 -5.9960 -5.9960 -5.9627 -5.9627 -0.1665 -0.1665 0.1792 0.1792 0.2088 0.2088 0.5564 0.5564 0.5992 0.5992 0.6583 0.6583 1.9928 1.9928 2.2511 2.2511 2.5735 2.5735 2.7973 2.7973 3.0066 3.0066 3.2458 3.2458 6.2016 6.2016 6.8281 6.8281 7.1834 7.1834 7.8683 7.8683 Writing output data file BiTeCl.save init_run : 4.09s CPU 13.65s WALL ( 1 calls) electrons : 531.05s CPU 538.02s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.34s CPU 1.63s WALL ( 1 calls) Called by electrons: c_bands : 531.03s CPU 537.74s WALL ( 1 calls) v_of_rho : 0.04s CPU 0.66s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.04s CPU 0.45s WALL ( 1 calls) newd : 0.27s CPU 0.51s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.09s WALL ( 284 calls) cegterg : 481.74s CPU 484.85s WALL ( 611 calls) Called by sum_band: Called by *egterg: h_psi : 270.15s CPU 276.43s WALL ( 10298 calls) s_psi : 17.67s CPU 17.96s WALL ( 10298 calls) g_psi : 0.78s CPU 0.77s WALL ( 9403 calls) cdiaghg : 123.06s CPU 121.18s WALL ( 9687 calls) cegterg:over : 42.84s CPU 40.21s WALL ( 9403 calls) cegterg:upda : 10.08s CPU 12.99s WALL ( 9403 calls) cegterg:last : 9.95s CPU 10.69s WALL ( 1747 calls) Called by h_psi: h_psi:vloc : 222.84s CPU 227.72s WALL ( 10298 calls) h_psi:vnl : 47.02s CPU 47.95s WALL ( 10298 calls) add_vuspsi : 15.49s CPU 18.39s WALL ( 10298 calls) General routines calbec : 31.49s CPU 29.44s WALL ( 10298 calls) fft : 0.28s CPU 1.26s WALL ( 19 calls) ffts : 0.09s CPU 0.09s WALL ( 4 calls) fftw : 214.48s CPU 217.04s WALL ( 866804 calls) interpolate : 0.16s CPU 0.20s WALL ( 4 calls) davcio : 0.04s CPU 2.47s WALL ( 568 calls) Parallel routines fft_scatter : 142.48s CPU 136.91s WALL ( 866827 calls) PWSCF : 9m51.88s CPU 12m58.63s WALL This run was terminated on: 22:33:48 19Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=