Program PWSCF v.5.1.1 starts on 27Jun2015 at 9:28:28 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: ./CuI.save/ file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 22 17 5 982 671 107 Max 23 18 6 991 682 112 Sum 1069 847 253 47345 32487 5239 bravais-lattice index = 14 lattice parameter (alat) = 8.1447 a.u. unit-cell volume = 769.7114 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.144719 celldm(2)= 1.000000 celldm(3)= 1.645012 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 1.645012 ) 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 0.607898 ) PseudoPot. # 1 for I read from file: /home/autes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cu read from file: /home/autes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential I 7.00 126.90450 I( 1.00) Cu 11.00 63.54600 Cu( 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 ) ( 0.8225058 ) 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 ) ( 0.8225058 ) 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 ) ( 0.8225058 ) 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 ) ( 0.8225058 ) 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 ) ( 0.8225058 ) 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 ) ( 0.8225058 ) 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= 312 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032051 k( 2) = ( 0.0116279 0.0067134 -0.0000000), wk = 0.0032051 k( 3) = ( 0.0232558 0.0134267 -0.0000000), wk = 0.0032051 k( 4) = ( 0.0348837 0.0201401 -0.0000000), wk = 0.0032051 k( 5) = ( 0.0465116 0.0268535 -0.0000000), wk = 0.0032051 k( 6) = ( 0.0581395 0.0335669 -0.0000000), wk = 0.0032051 k( 7) = ( 0.0697674 0.0402803 -0.0000000), wk = 0.0032051 k( 8) = ( 0.0813954 0.0469936 -0.0000000), wk = 0.0032051 k( 9) = ( 0.0930233 0.0537070 -0.0000000), wk = 0.0032051 k( 10) = ( 0.1046512 0.0604204 -0.0000000), wk = 0.0032051 k( 11) = ( 0.1162791 0.0671338 -0.0000000), wk = 0.0032051 k( 12) = ( 0.1279070 0.0738471 -0.0000000), wk = 0.0032051 k( 13) = ( 0.1395349 0.0805605 -0.0000000), wk = 0.0032051 k( 14) = ( 0.1511628 0.0872739 -0.0000000), wk = 0.0032051 k( 15) = ( 0.1627907 0.0939873 -0.0000000), wk = 0.0032051 k( 16) = ( 0.1744186 0.1007006 -0.0000000), wk = 0.0032051 k( 17) = ( 0.1860465 0.1074140 -0.0000000), wk = 0.0032051 k( 18) = ( 0.1976744 0.1141274 -0.0000000), wk = 0.0032051 k( 19) = ( 0.2093023 0.1208408 -0.0000000), wk = 0.0032051 k( 20) = ( 0.2209302 0.1275541 -0.0000000), wk = 0.0032051 k( 21) = ( 0.2325581 0.1342675 -0.0000000), wk = 0.0032051 k( 22) = ( 0.2441860 0.1409809 -0.0000000), wk = 0.0032051 k( 23) = ( 0.2558140 0.1476943 -0.0000000), wk = 0.0032051 k( 24) = ( 0.2674419 0.1544076 -0.0000000), wk = 0.0032051 k( 25) = ( 0.2790698 0.1611210 -0.0000000), wk = 0.0032051 k( 26) = ( 0.2906977 0.1678344 -0.0000000), wk = 0.0032051 k( 27) = ( 0.3023256 0.1745478 -0.0000000), wk = 0.0032051 k( 28) = ( 0.3139535 0.1812611 -0.0000000), wk = 0.0032051 k( 29) = ( 0.3255814 0.1879745 -0.0000000), wk = 0.0032051 k( 30) = ( 0.3372093 0.1946879 -0.0000000), wk = 0.0032051 k( 31) = ( 0.3488372 0.2014013 -0.0000000), wk = 0.0032051 k( 32) = ( 0.3604651 0.2081146 -0.0000000), wk = 0.0032051 k( 33) = ( 0.3720930 0.2148280 -0.0000000), wk = 0.0032051 k( 34) = ( 0.3837209 0.2215414 -0.0000000), wk = 0.0032051 k( 35) = ( 0.3953488 0.2282548 -0.0000000), wk = 0.0032051 k( 36) = ( 0.4069767 0.2349681 -0.0000000), wk = 0.0032051 k( 37) = ( 0.4186047 0.2416815 -0.0000000), wk = 0.0032051 k( 38) = ( 0.4302326 0.2483949 -0.0000000), wk = 0.0032051 k( 39) = ( 0.4418605 0.2551083 -0.0000000), wk = 0.0032051 k( 40) = ( 0.4534884 0.2618216 -0.0000000), wk = 0.0032051 k( 41) = ( 0.4651163 0.2685350 -0.0000000), wk = 0.0032051 k( 42) = ( 0.4767442 0.2752484 -0.0000000), wk = 0.0032051 k( 43) = ( 0.4883721 0.2819618 -0.0000000), wk = 0.0032051 k( 44) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0032051 k( 45) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0032051 k( 46) = ( 0.4933333 0.3002221 -0.0000000), wk = 0.0032051 k( 47) = ( 0.4866667 0.3117692 -0.0000000), wk = 0.0032051 k( 48) = ( 0.4800000 0.3233162 -0.0000000), wk = 0.0032051 k( 49) = ( 0.4733333 0.3348632 -0.0000000), wk = 0.0032051 k( 50) = ( 0.4666667 0.3464102 -0.0000000), wk = 0.0032051 k( 51) = ( 0.4600000 0.3579572 -0.0000000), wk = 0.0032051 k( 52) = ( 0.4533333 0.3695042 -0.0000000), wk = 0.0032051 k( 53) = ( 0.4466667 0.3810512 -0.0000000), wk = 0.0032051 k( 54) = ( 0.4400000 0.3925982 -0.0000000), wk = 0.0032051 k( 55) = ( 0.4333333 0.4041452 -0.0000000), wk = 0.0032051 k( 56) = ( 0.4266667 0.4156922 -0.0000000), wk = 0.0032051 k( 57) = ( 0.4200000 0.4272392 -0.0000000), wk = 0.0032051 k( 58) = ( 0.4133333 0.4387862 -0.0000000), wk = 0.0032051 k( 59) = ( 0.4066667 0.4503332 -0.0000000), wk = 0.0032051 k( 60) = ( 0.4000000 0.4618802 -0.0000000), wk = 0.0032051 k( 61) = ( 0.3933333 0.4734272 -0.0000000), wk = 0.0032051 k( 62) = ( 0.3866667 0.4849742 -0.0000000), wk = 0.0032051 k( 63) = ( 0.3800000 0.4965212 -0.0000000), wk = 0.0032051 k( 64) = ( 0.3733333 0.5080682 -0.0000000), wk = 0.0032051 k( 65) = ( 0.3666667 0.5196152 -0.0000000), wk = 0.0032051 k( 66) = ( 0.3600000 0.5311622 -0.0000000), wk = 0.0032051 k( 67) = ( 0.3533333 0.5427092 -0.0000000), wk = 0.0032051 k( 68) = ( 0.3466667 0.5542563 -0.0000000), wk = 0.0032051 k( 69) = ( 0.3400000 0.5658033 -0.0000000), wk = 0.0032051 k( 70) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0032051 k( 71) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0032051 k( 72) = ( 0.3265306 0.5655676 -0.0000000), wk = 0.0032051 k( 73) = ( 0.3197279 0.5537850 -0.0000000), wk = 0.0032051 k( 74) = ( 0.3129252 0.5420023 -0.0000000), wk = 0.0032051 k( 75) = ( 0.3061224 0.5302196 -0.0000000), wk = 0.0032051 k( 76) = ( 0.2993197 0.5184370 -0.0000000), wk = 0.0032051 k( 77) = ( 0.2925170 0.5066543 -0.0000000), wk = 0.0032051 k( 78) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0032051 k( 79) = ( 0.2789116 0.4830890 -0.0000000), wk = 0.0032051 k( 80) = ( 0.2721088 0.4713063 -0.0000000), wk = 0.0032051 k( 81) = ( 0.2653061 0.4595237 -0.0000000), wk = 0.0032051 k( 82) = ( 0.2585034 0.4477410 -0.0000000), wk = 0.0032051 k( 83) = ( 0.2517007 0.4359584 -0.0000000), wk = 0.0032051 k( 84) = ( 0.2448980 0.4241757 -0.0000000), wk = 0.0032051 k( 85) = ( 0.2380952 0.4123931 -0.0000000), wk = 0.0032051 k( 86) = ( 0.2312925 0.4006104 -0.0000000), wk = 0.0032051 k( 87) = ( 0.2244898 0.3888277 -0.0000000), wk = 0.0032051 k( 88) = ( 0.2176871 0.3770451 -0.0000000), wk = 0.0032051 k( 89) = ( 0.2108843 0.3652624 -0.0000000), wk = 0.0032051 k( 90) = ( 0.2040816 0.3534798 -0.0000000), wk = 0.0032051 k( 91) = ( 0.1972789 0.3416971 -0.0000000), wk = 0.0032051 k( 92) = ( 0.1904762 0.3299144 -0.0000000), wk = 0.0032051 k( 93) = ( 0.1836735 0.3181318 -0.0000000), wk = 0.0032051 k( 94) = ( 0.1768707 0.3063491 -0.0000000), wk = 0.0032051 k( 95) = ( 0.1700680 0.2945665 -0.0000000), wk = 0.0032051 k( 96) = ( 0.1632653 0.2827838 -0.0000000), wk = 0.0032051 k( 97) = ( 0.1564626 0.2710012 -0.0000000), wk = 0.0032051 k( 98) = ( 0.1496599 0.2592185 -0.0000000), wk = 0.0032051 k( 99) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0032051 k( 100) = ( 0.1360544 0.2356532 -0.0000000), wk = 0.0032051 k( 101) = ( 0.1292517 0.2238705 -0.0000000), wk = 0.0032051 k( 102) = ( 0.1224490 0.2120879 -0.0000000), wk = 0.0032051 k( 103) = ( 0.1156463 0.2003052 -0.0000000), wk = 0.0032051 k( 104) = ( 0.1088435 0.1885225 -0.0000000), wk = 0.0032051 k( 105) = ( 0.1020408 0.1767399 -0.0000000), wk = 0.0032051 k( 106) = ( 0.0952381 0.1649572 -0.0000000), wk = 0.0032051 k( 107) = ( 0.0884354 0.1531746 -0.0000000), wk = 0.0032051 k( 108) = ( 0.0816327 0.1413919 -0.0000000), wk = 0.0032051 k( 109) = ( 0.0748299 0.1296092 -0.0000000), wk = 0.0032051 k( 110) = ( 0.0680272 0.1178266 -0.0000000), wk = 0.0032051 k( 111) = ( 0.0612245 0.1060439 -0.0000000), wk = 0.0032051 k( 112) = ( 0.0544218 0.0942613 -0.0000000), wk = 0.0032051 k( 113) = ( 0.0476191 0.0824786 -0.0000000), wk = 0.0032051 k( 114) = ( 0.0408163 0.0706960 -0.0000000), wk = 0.0032051 k( 115) = ( 0.0340136 0.0589133 -0.0000000), wk = 0.0032051 k( 116) = ( 0.0272109 0.0471306 -0.0000000), wk = 0.0032051 k( 117) = ( 0.0204082 0.0353480 -0.0000000), wk = 0.0032051 k( 118) = ( 0.0136054 0.0235653 -0.0000000), wk = 0.0032051 k( 119) = ( 0.0068027 0.0117827 -0.0000000), wk = 0.0032051 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032051 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032051 k( 122) = ( 0.0000000 0.0000000 0.0132152), wk = 0.0032051 k( 123) = ( 0.0000000 0.0000000 0.0264304), wk = 0.0032051 k( 124) = ( 0.0000000 0.0000000 0.0396456), wk = 0.0032051 k( 125) = ( 0.0000000 0.0000000 0.0528607), wk = 0.0032051 k( 126) = ( 0.0000000 0.0000000 0.0660759), wk = 0.0032051 k( 127) = ( 0.0000000 0.0000000 0.0792911), wk = 0.0032051 k( 128) = ( 0.0000000 0.0000000 0.0925063), wk = 0.0032051 k( 129) = ( 0.0000000 0.0000000 0.1057215), wk = 0.0032051 k( 130) = ( 0.0000000 0.0000000 0.1189367), wk = 0.0032051 k( 131) = ( 0.0000000 0.0000000 0.1321518), wk = 0.0032051 k( 132) = ( 0.0000000 0.0000000 0.1453670), wk = 0.0032051 k( 133) = ( 0.0000000 0.0000000 0.1585822), wk = 0.0032051 k( 134) = ( 0.0000000 0.0000000 0.1717974), wk = 0.0032051 k( 135) = ( 0.0000000 0.0000000 0.1850126), wk = 0.0032051 k( 136) = ( 0.0000000 0.0000000 0.1982278), wk = 0.0032051 k( 137) = ( 0.0000000 0.0000000 0.2114429), wk = 0.0032051 k( 138) = ( 0.0000000 0.0000000 0.2246581), wk = 0.0032051 k( 139) = ( 0.0000000 0.0000000 0.2378733), wk = 0.0032051 k( 140) = ( 0.0000000 0.0000000 0.2510885), wk = 0.0032051 k( 141) = ( 0.0000000 0.0000000 0.2643037), wk = 0.0032051 k( 142) = ( 0.0000000 0.0000000 0.2775189), wk = 0.0032051 k( 143) = ( 0.0000000 0.0000000 0.2907340), wk = 0.0032051 k( 144) = ( 0.0000000 0.0000000 0.3039492), wk = 0.0032051 k( 145) = ( 0.0000000 0.0000000 0.3039492), wk = 0.0032051 k( 146) = ( 0.0116279 0.0067134 0.3039492), wk = 0.0032051 k( 147) = ( 0.0232558 0.0134267 0.3039492), wk = 0.0032051 k( 148) = ( 0.0348837 0.0201401 0.3039492), wk = 0.0032051 k( 149) = ( 0.0465116 0.0268535 0.3039492), wk = 0.0032051 k( 150) = ( 0.0581395 0.0335669 0.3039492), wk = 0.0032051 k( 151) = ( 0.0697674 0.0402803 0.3039492), wk = 0.0032051 k( 152) = ( 0.0813954 0.0469936 0.3039492), wk = 0.0032051 k( 153) = ( 0.0930233 0.0537070 0.3039492), wk = 0.0032051 k( 154) = ( 0.1046512 0.0604204 0.3039492), wk = 0.0032051 k( 155) = ( 0.1162791 0.0671338 0.3039492), wk = 0.0032051 k( 156) = ( 0.1279070 0.0738471 0.3039492), wk = 0.0032051 k( 157) = ( 0.1395349 0.0805605 0.3039492), wk = 0.0032051 k( 158) = ( 0.1511628 0.0872739 0.3039492), wk = 0.0032051 k( 159) = ( 0.1627907 0.0939873 0.3039492), wk = 0.0032051 k( 160) = ( 0.1744186 0.1007006 0.3039492), wk = 0.0032051 k( 161) = ( 0.1860465 0.1074140 0.3039492), wk = 0.0032051 k( 162) = ( 0.1976744 0.1141274 0.3039492), wk = 0.0032051 k( 163) = ( 0.2093023 0.1208408 0.3039492), wk = 0.0032051 k( 164) = ( 0.2209302 0.1275541 0.3039492), wk = 0.0032051 k( 165) = ( 0.2325581 0.1342675 0.3039492), wk = 0.0032051 k( 166) = ( 0.2441860 0.1409809 0.3039492), wk = 0.0032051 k( 167) = ( 0.2558140 0.1476943 0.3039492), wk = 0.0032051 k( 168) = ( 0.2674419 0.1544076 0.3039492), wk = 0.0032051 k( 169) = ( 0.2790698 0.1611210 0.3039492), wk = 0.0032051 k( 170) = ( 0.2906977 0.1678344 0.3039492), wk = 0.0032051 k( 171) = ( 0.3023256 0.1745478 0.3039492), wk = 0.0032051 k( 172) = ( 0.3139535 0.1812611 0.3039492), wk = 0.0032051 k( 173) = ( 0.3255814 0.1879745 0.3039492), wk = 0.0032051 k( 174) = ( 0.3372093 0.1946879 0.3039492), wk = 0.0032051 k( 175) = ( 0.3488372 0.2014013 0.3039492), wk = 0.0032051 k( 176) = ( 0.3604651 0.2081146 0.3039492), wk = 0.0032051 k( 177) = ( 0.3720930 0.2148280 0.3039492), wk = 0.0032051 k( 178) = ( 0.3837209 0.2215414 0.3039492), wk = 0.0032051 k( 179) = ( 0.3953488 0.2282548 0.3039492), wk = 0.0032051 k( 180) = ( 0.4069767 0.2349681 0.3039492), wk = 0.0032051 k( 181) = ( 0.4186047 0.2416815 0.3039492), wk = 0.0032051 k( 182) = ( 0.4302326 0.2483949 0.3039492), wk = 0.0032051 k( 183) = ( 0.4418605 0.2551083 0.3039492), wk = 0.0032051 k( 184) = ( 0.4534884 0.2618216 0.3039492), wk = 0.0032051 k( 185) = ( 0.4651163 0.2685350 0.3039492), wk = 0.0032051 k( 186) = ( 0.4767442 0.2752484 0.3039492), wk = 0.0032051 k( 187) = ( 0.4883721 0.2819618 0.3039492), wk = 0.0032051 k( 188) = ( 0.5000000 0.2886751 0.3039492), wk = 0.0032051 k( 189) = ( 0.5000000 0.2886751 0.3039492), wk = 0.0032051 k( 190) = ( 0.4933333 0.3002221 0.3039492), wk = 0.0032051 k( 191) = ( 0.4866667 0.3117692 0.3039492), wk = 0.0032051 k( 192) = ( 0.4800000 0.3233162 0.3039492), wk = 0.0032051 k( 193) = ( 0.4733333 0.3348632 0.3039492), wk = 0.0032051 k( 194) = ( 0.4666667 0.3464102 0.3039492), wk = 0.0032051 k( 195) = ( 0.4600000 0.3579572 0.3039492), wk = 0.0032051 k( 196) = ( 0.4533333 0.3695042 0.3039492), wk = 0.0032051 k( 197) = ( 0.4466667 0.3810512 0.3039492), wk = 0.0032051 k( 198) = ( 0.4400000 0.3925982 0.3039492), wk = 0.0032051 k( 199) = ( 0.4333333 0.4041452 0.3039492), wk = 0.0032051 k( 200) = ( 0.4266667 0.4156922 0.3039492), wk = 0.0032051 k( 201) = ( 0.4200000 0.4272392 0.3039492), wk = 0.0032051 k( 202) = ( 0.4133333 0.4387862 0.3039492), wk = 0.0032051 k( 203) = ( 0.4066667 0.4503332 0.3039492), wk = 0.0032051 k( 204) = ( 0.4000000 0.4618802 0.3039492), wk = 0.0032051 k( 205) = ( 0.3933333 0.4734272 0.3039492), wk = 0.0032051 k( 206) = ( 0.3866667 0.4849742 0.3039492), wk = 0.0032051 k( 207) = ( 0.3800000 0.4965212 0.3039492), wk = 0.0032051 k( 208) = ( 0.3733333 0.5080682 0.3039492), wk = 0.0032051 k( 209) = ( 0.3666667 0.5196152 0.3039492), wk = 0.0032051 k( 210) = ( 0.3600000 0.5311622 0.3039492), wk = 0.0032051 k( 211) = ( 0.3533333 0.5427092 0.3039492), wk = 0.0032051 k( 212) = ( 0.3466667 0.5542563 0.3039492), wk = 0.0032051 k( 213) = ( 0.3400000 0.5658033 0.3039492), wk = 0.0032051 k( 214) = ( 0.3333333 0.5773503 0.3039492), wk = 0.0032051 k( 215) = ( 0.3333333 0.5773503 0.3039492), wk = 0.0032051 k( 216) = ( 0.3265306 0.5655676 0.3039492), wk = 0.0032051 k( 217) = ( 0.3197279 0.5537850 0.3039492), wk = 0.0032051 k( 218) = ( 0.3129252 0.5420023 0.3039492), wk = 0.0032051 k( 219) = ( 0.3061224 0.5302196 0.3039492), wk = 0.0032051 k( 220) = ( 0.2993197 0.5184370 0.3039492), wk = 0.0032051 k( 221) = ( 0.2925170 0.5066543 0.3039492), wk = 0.0032051 k( 222) = ( 0.2857143 0.4948717 0.3039492), wk = 0.0032051 k( 223) = ( 0.2789116 0.4830890 0.3039492), wk = 0.0032051 k( 224) = ( 0.2721088 0.4713063 0.3039492), wk = 0.0032051 k( 225) = ( 0.2653061 0.4595237 0.3039492), wk = 0.0032051 k( 226) = ( 0.2585034 0.4477410 0.3039492), wk = 0.0032051 k( 227) = ( 0.2517007 0.4359584 0.3039492), wk = 0.0032051 k( 228) = ( 0.2448980 0.4241757 0.3039492), wk = 0.0032051 k( 229) = ( 0.2380952 0.4123931 0.3039492), wk = 0.0032051 k( 230) = ( 0.2312925 0.4006104 0.3039492), wk = 0.0032051 k( 231) = ( 0.2244898 0.3888277 0.3039492), wk = 0.0032051 k( 232) = ( 0.2176871 0.3770451 0.3039492), wk = 0.0032051 k( 233) = ( 0.2108843 0.3652624 0.3039492), wk = 0.0032051 k( 234) = ( 0.2040816 0.3534798 0.3039492), wk = 0.0032051 k( 235) = ( 0.1972789 0.3416971 0.3039492), wk = 0.0032051 k( 236) = ( 0.1904762 0.3299144 0.3039492), wk = 0.0032051 k( 237) = ( 0.1836735 0.3181318 0.3039492), wk = 0.0032051 k( 238) = ( 0.1768707 0.3063491 0.3039492), wk = 0.0032051 k( 239) = ( 0.1700680 0.2945665 0.3039492), wk = 0.0032051 k( 240) = ( 0.1632653 0.2827838 0.3039492), wk = 0.0032051 k( 241) = ( 0.1564626 0.2710012 0.3039492), wk = 0.0032051 k( 242) = ( 0.1496599 0.2592185 0.3039492), wk = 0.0032051 k( 243) = ( 0.1428571 0.2474358 0.3039492), wk = 0.0032051 k( 244) = ( 0.1360544 0.2356532 0.3039492), wk = 0.0032051 k( 245) = ( 0.1292517 0.2238705 0.3039492), wk = 0.0032051 k( 246) = ( 0.1224490 0.2120879 0.3039492), wk = 0.0032051 k( 247) = ( 0.1156463 0.2003052 0.3039492), wk = 0.0032051 k( 248) = ( 0.1088435 0.1885225 0.3039492), wk = 0.0032051 k( 249) = ( 0.1020408 0.1767399 0.3039492), wk = 0.0032051 k( 250) = ( 0.0952381 0.1649572 0.3039492), wk = 0.0032051 k( 251) = ( 0.0884354 0.1531746 0.3039492), wk = 0.0032051 k( 252) = ( 0.0816327 0.1413919 0.3039492), wk = 0.0032051 k( 253) = ( 0.0748299 0.1296092 0.3039492), wk = 0.0032051 k( 254) = ( 0.0680272 0.1178266 0.3039492), wk = 0.0032051 k( 255) = ( 0.0612245 0.1060439 0.3039492), wk = 0.0032051 k( 256) = ( 0.0544218 0.0942613 0.3039492), wk = 0.0032051 k( 257) = ( 0.0476191 0.0824786 0.3039492), wk = 0.0032051 k( 258) = ( 0.0408163 0.0706960 0.3039492), wk = 0.0032051 k( 259) = ( 0.0340136 0.0589133 0.3039492), wk = 0.0032051 k( 260) = ( 0.0272109 0.0471306 0.3039492), wk = 0.0032051 k( 261) = ( 0.0204082 0.0353480 0.3039492), wk = 0.0032051 k( 262) = ( 0.0136054 0.0235653 0.3039492), wk = 0.0032051 k( 263) = ( 0.0068027 0.0117827 0.3039492), wk = 0.0032051 k( 264) = ( 0.0000000 0.0000000 0.3039492), wk = 0.0032051 k( 265) = ( 0.5000000 0.2886751 0.3039492), wk = 0.0032051 k( 266) = ( 0.5000000 0.2886751 0.2907340), wk = 0.0032051 k( 267) = ( 0.5000000 0.2886751 0.2775189), wk = 0.0032051 k( 268) = ( 0.5000000 0.2886751 0.2643037), wk = 0.0032051 k( 269) = ( 0.5000000 0.2886751 0.2510885), wk = 0.0032051 k( 270) = ( 0.5000000 0.2886751 0.2378733), wk = 0.0032051 k( 271) = ( 0.5000000 0.2886751 0.2246581), wk = 0.0032051 k( 272) = ( 0.5000000 0.2886751 0.2114429), wk = 0.0032051 k( 273) = ( 0.5000000 0.2886751 0.1982278), wk = 0.0032051 k( 274) = ( 0.5000000 0.2886751 0.1850126), wk = 0.0032051 k( 275) = ( 0.5000000 0.2886751 0.1717974), wk = 0.0032051 k( 276) = ( 0.5000000 0.2886751 0.1585822), wk = 0.0032051 k( 277) = ( 0.5000000 0.2886751 0.1453670), wk = 0.0032051 k( 278) = ( 0.5000000 0.2886751 0.1321518), wk = 0.0032051 k( 279) = ( 0.5000000 0.2886751 0.1189367), wk = 0.0032051 k( 280) = ( 0.5000000 0.2886751 0.1057215), wk = 0.0032051 k( 281) = ( 0.5000000 0.2886751 0.0925063), wk = 0.0032051 k( 282) = ( 0.5000000 0.2886751 0.0792911), wk = 0.0032051 k( 283) = ( 0.5000000 0.2886751 0.0660759), wk = 0.0032051 k( 284) = ( 0.5000000 0.2886751 0.0528607), wk = 0.0032051 k( 285) = ( 0.5000000 0.2886751 0.0396456), wk = 0.0032051 k( 286) = ( 0.5000000 0.2886751 0.0264304), wk = 0.0032051 k( 287) = ( 0.5000000 0.2886751 0.0132152), wk = 0.0032051 k( 288) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0032051 k( 289) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0032051 k( 290) = ( 0.3333333 0.5773503 0.0132152), wk = 0.0032051 k( 291) = ( 0.3333333 0.5773503 0.0264304), wk = 0.0032051 k( 292) = ( 0.3333333 0.5773503 0.0396456), wk = 0.0032051 k( 293) = ( 0.3333333 0.5773503 0.0528607), wk = 0.0032051 k( 294) = ( 0.3333333 0.5773503 0.0660759), wk = 0.0032051 k( 295) = ( 0.3333333 0.5773503 0.0792911), wk = 0.0032051 k( 296) = ( 0.3333333 0.5773503 0.0925063), wk = 0.0032051 k( 297) = ( 0.3333333 0.5773503 0.1057215), wk = 0.0032051 k( 298) = ( 0.3333333 0.5773503 0.1189367), wk = 0.0032051 k( 299) = ( 0.3333333 0.5773503 0.1321518), wk = 0.0032051 k( 300) = ( 0.3333333 0.5773503 0.1453670), wk = 0.0032051 k( 301) = ( 0.3333333 0.5773503 0.1585822), wk = 0.0032051 k( 302) = ( 0.3333333 0.5773503 0.1717974), wk = 0.0032051 k( 303) = ( 0.3333333 0.5773503 0.1850126), wk = 0.0032051 k( 304) = ( 0.3333333 0.5773503 0.1982278), wk = 0.0032051 k( 305) = ( 0.3333333 0.5773503 0.2114429), wk = 0.0032051 k( 306) = ( 0.3333333 0.5773503 0.2246581), wk = 0.0032051 k( 307) = ( 0.3333333 0.5773503 0.2378733), wk = 0.0032051 k( 308) = ( 0.3333333 0.5773503 0.2510885), wk = 0.0032051 k( 309) = ( 0.3333333 0.5773503 0.2643037), wk = 0.0032051 k( 310) = ( 0.3333333 0.5773503 0.2775189), wk = 0.0032051 k( 311) = ( 0.3333333 0.5773503 0.2907340), wk = 0.0032051 k( 312) = ( 0.3333333 0.5773503 0.3039492), wk = 0.0032051 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032051 k( 2) = ( 0.0116279 0.0000000 0.0000000), wk = 0.0032051 k( 3) = ( 0.0232558 0.0000000 0.0000000), wk = 0.0032051 k( 4) = ( 0.0348837 0.0000000 0.0000000), wk = 0.0032051 k( 5) = ( 0.0465116 0.0000000 0.0000000), wk = 0.0032051 k( 6) = ( 0.0581395 0.0000000 0.0000000), wk = 0.0032051 k( 7) = ( 0.0697674 0.0000000 0.0000000), wk = 0.0032051 k( 8) = ( 0.0813954 0.0000000 0.0000000), wk = 0.0032051 k( 9) = ( 0.0930233 0.0000000 0.0000000), wk = 0.0032051 k( 10) = ( 0.1046512 -0.0000000 0.0000000), wk = 0.0032051 k( 11) = ( 0.1162791 0.0000000 0.0000000), wk = 0.0032051 k( 12) = ( 0.1279070 0.0000000 0.0000000), wk = 0.0032051 k( 13) = ( 0.1395349 0.0000000 0.0000000), wk = 0.0032051 k( 14) = ( 0.1511628 0.0000000 0.0000000), wk = 0.0032051 k( 15) = ( 0.1627907 0.0000000 0.0000000), wk = 0.0032051 k( 16) = ( 0.1744186 0.0000000 0.0000000), wk = 0.0032051 k( 17) = ( 0.1860465 0.0000000 0.0000000), wk = 0.0032051 k( 18) = ( 0.1976744 0.0000000 0.0000000), wk = 0.0032051 k( 19) = ( 0.2093023 -0.0000000 0.0000000), wk = 0.0032051 k( 20) = ( 0.2209302 0.0000000 0.0000000), wk = 0.0032051 k( 21) = ( 0.2325581 0.0000000 0.0000000), wk = 0.0032051 k( 22) = ( 0.2441860 0.0000000 0.0000000), wk = 0.0032051 k( 23) = ( 0.2558140 0.0000000 0.0000000), wk = 0.0032051 k( 24) = ( 0.2674419 0.0000000 0.0000000), wk = 0.0032051 k( 25) = ( 0.2790698 -0.0000000 0.0000000), wk = 0.0032051 k( 26) = ( 0.2906977 -0.0000000 -0.0000000), wk = 0.0032051 k( 27) = ( 0.3023256 0.0000000 0.0000000), wk = 0.0032051 k( 28) = ( 0.3139535 0.0000000 0.0000000), wk = 0.0032051 k( 29) = ( 0.3255814 0.0000000 0.0000000), wk = 0.0032051 k( 30) = ( 0.3372093 0.0000000 0.0000000), wk = 0.0032051 k( 31) = ( 0.3488372 0.0000000 0.0000000), wk = 0.0032051 k( 32) = ( 0.3604651 0.0000000 0.0000000), wk = 0.0032051 k( 33) = ( 0.3720930 0.0000000 0.0000000), wk = 0.0032051 k( 34) = ( 0.3837209 0.0000000 -0.0000000), wk = 0.0032051 k( 35) = ( 0.3953488 0.0000000 0.0000000), wk = 0.0032051 k( 36) = ( 0.4069767 0.0000000 0.0000000), wk = 0.0032051 k( 37) = ( 0.4186047 0.0000000 0.0000000), wk = 0.0032051 k( 38) = ( 0.4302326 -0.0000000 0.0000000), wk = 0.0032051 k( 39) = ( 0.4418605 0.0000000 0.0000000), wk = 0.0032051 k( 40) = ( 0.4534884 0.0000000 0.0000000), wk = 0.0032051 k( 41) = ( 0.4651163 0.0000000 0.0000000), wk = 0.0032051 k( 42) = ( 0.4767442 -0.0000000 -0.0000000), wk = 0.0032051 k( 43) = ( 0.4883721 0.0000000 0.0000000), wk = 0.0032051 k( 44) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0032051 k( 45) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0032051 k( 46) = ( 0.4933333 0.0133333 0.0000000), wk = 0.0032051 k( 47) = ( 0.4866667 0.0266667 0.0000000), wk = 0.0032051 k( 48) = ( 0.4800000 0.0400000 0.0000000), wk = 0.0032051 k( 49) = ( 0.4733333 0.0533333 0.0000000), wk = 0.0032051 k( 50) = ( 0.4666667 0.0666667 0.0000000), wk = 0.0032051 k( 51) = ( 0.4600000 0.0800000 0.0000000), wk = 0.0032051 k( 52) = ( 0.4533333 0.0933333 0.0000000), wk = 0.0032051 k( 53) = ( 0.4466667 0.1066667 0.0000000), wk = 0.0032051 k( 54) = ( 0.4400000 0.1200000 0.0000000), wk = 0.0032051 k( 55) = ( 0.4333333 0.1333333 0.0000000), wk = 0.0032051 k( 56) = ( 0.4266667 0.1466667 0.0000000), wk = 0.0032051 k( 57) = ( 0.4200000 0.1600000 0.0000000), wk = 0.0032051 k( 58) = ( 0.4133333 0.1733333 0.0000000), wk = 0.0032051 k( 59) = ( 0.4066667 0.1866667 0.0000000), wk = 0.0032051 k( 60) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0032051 k( 61) = ( 0.3933333 0.2133333 0.0000000), wk = 0.0032051 k( 62) = ( 0.3866667 0.2266667 0.0000000), wk = 0.0032051 k( 63) = ( 0.3800000 0.2400000 0.0000000), wk = 0.0032051 k( 64) = ( 0.3733333 0.2533333 -0.0000000), wk = 0.0032051 k( 65) = ( 0.3666667 0.2666667 -0.0000000), wk = 0.0032051 k( 66) = ( 0.3600000 0.2800000 0.0000000), wk = 0.0032051 k( 67) = ( 0.3533333 0.2933333 0.0000000), wk = 0.0032051 k( 68) = ( 0.3466667 0.3066667 -0.0000000), wk = 0.0032051 k( 69) = ( 0.3400000 0.3200000 0.0000000), wk = 0.0032051 k( 70) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0032051 k( 71) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0032051 k( 72) = ( 0.3265306 0.3265306 0.0000000), wk = 0.0032051 k( 73) = ( 0.3197279 0.3197279 -0.0000000), wk = 0.0032051 k( 74) = ( 0.3129252 0.3129252 0.0000000), wk = 0.0032051 k( 75) = ( 0.3061224 0.3061225 0.0000000), wk = 0.0032051 k( 76) = ( 0.2993197 0.2993197 0.0000000), wk = 0.0032051 k( 77) = ( 0.2925170 0.2925170 0.0000000), wk = 0.0032051 k( 78) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0032051 k( 79) = ( 0.2789116 0.2789116 0.0000000), wk = 0.0032051 k( 80) = ( 0.2721088 0.2721088 0.0000000), wk = 0.0032051 k( 81) = ( 0.2653061 0.2653061 0.0000000), wk = 0.0032051 k( 82) = ( 0.2585034 0.2585034 0.0000000), wk = 0.0032051 k( 83) = ( 0.2517007 0.2517007 0.0000000), wk = 0.0032051 k( 84) = ( 0.2448980 0.2448980 0.0000000), wk = 0.0032051 k( 85) = ( 0.2380952 0.2380952 0.0000000), wk = 0.0032051 k( 86) = ( 0.2312925 0.2312925 -0.0000000), wk = 0.0032051 k( 87) = ( 0.2244898 0.2244898 0.0000000), wk = 0.0032051 k( 88) = ( 0.2176871 0.2176871 0.0000000), wk = 0.0032051 k( 89) = ( 0.2108843 0.2108843 0.0000000), wk = 0.0032051 k( 90) = ( 0.2040816 0.2040816 0.0000000), wk = 0.0032051 k( 91) = ( 0.1972789 0.1972789 0.0000000), wk = 0.0032051 k( 92) = ( 0.1904762 0.1904762 0.0000000), wk = 0.0032051 k( 93) = ( 0.1836735 0.1836735 0.0000000), wk = 0.0032051 k( 94) = ( 0.1768707 0.1768707 0.0000000), wk = 0.0032051 k( 95) = ( 0.1700680 0.1700680 0.0000000), wk = 0.0032051 k( 96) = ( 0.1632653 0.1632653 0.0000000), wk = 0.0032051 k( 97) = ( 0.1564626 0.1564626 0.0000000), wk = 0.0032051 k( 98) = ( 0.1496599 0.1496599 0.0000000), wk = 0.0032051 k( 99) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0032051 k( 100) = ( 0.1360544 0.1360544 0.0000000), wk = 0.0032051 k( 101) = ( 0.1292517 0.1292517 0.0000000), wk = 0.0032051 k( 102) = ( 0.1224490 0.1224490 0.0000000), wk = 0.0032051 k( 103) = ( 0.1156463 0.1156463 -0.0000000), wk = 0.0032051 k( 104) = ( 0.1088435 0.1088435 0.0000000), wk = 0.0032051 k( 105) = ( 0.1020408 0.1020408 0.0000000), wk = 0.0032051 k( 106) = ( 0.0952381 0.0952381 -0.0000000), wk = 0.0032051 k( 107) = ( 0.0884354 0.0884354 0.0000000), wk = 0.0032051 k( 108) = ( 0.0816327 0.0816327 0.0000000), wk = 0.0032051 k( 109) = ( 0.0748299 0.0748299 0.0000000), wk = 0.0032051 k( 110) = ( 0.0680272 0.0680272 0.0000000), wk = 0.0032051 k( 111) = ( 0.0612245 0.0612245 0.0000000), wk = 0.0032051 k( 112) = ( 0.0544218 0.0544218 0.0000000), wk = 0.0032051 k( 113) = ( 0.0476191 0.0476190 -0.0000000), wk = 0.0032051 k( 114) = ( 0.0408163 0.0408163 0.0000000), wk = 0.0032051 k( 115) = ( 0.0340136 0.0340136 0.0000000), wk = 0.0032051 k( 116) = ( 0.0272109 0.0272109 0.0000000), wk = 0.0032051 k( 117) = ( 0.0204082 0.0204082 0.0000000), wk = 0.0032051 k( 118) = ( 0.0136054 0.0136054 0.0000000), wk = 0.0032051 k( 119) = ( 0.0068027 0.0068027 0.0000000), wk = 0.0032051 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032051 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032051 k( 122) = ( 0.0000000 0.0000000 0.0217391), wk = 0.0032051 k( 123) = ( 0.0000000 0.0000000 0.0434783), wk = 0.0032051 k( 124) = ( 0.0000000 0.0000000 0.0652174), wk = 0.0032051 k( 125) = ( 0.0000000 0.0000000 0.0869565), wk = 0.0032051 k( 126) = ( 0.0000000 0.0000000 0.1086956), wk = 0.0032051 k( 127) = ( 0.0000000 0.0000000 0.1304348), wk = 0.0032051 k( 128) = ( 0.0000000 0.0000000 0.1521739), wk = 0.0032051 k( 129) = ( 0.0000000 0.0000000 0.1739130), wk = 0.0032051 k( 130) = ( 0.0000000 0.0000000 0.1956522), wk = 0.0032051 k( 131) = ( 0.0000000 0.0000000 0.2173913), wk = 0.0032051 k( 132) = ( 0.0000000 0.0000000 0.2391304), wk = 0.0032051 k( 133) = ( 0.0000000 0.0000000 0.2608696), wk = 0.0032051 k( 134) = ( 0.0000000 0.0000000 0.2826087), wk = 0.0032051 k( 135) = ( 0.0000000 0.0000000 0.3043478), wk = 0.0032051 k( 136) = ( 0.0000000 0.0000000 0.3260870), wk = 0.0032051 k( 137) = ( 0.0000000 0.0000000 0.3478261), wk = 0.0032051 k( 138) = ( 0.0000000 0.0000000 0.3695652), wk = 0.0032051 k( 139) = ( 0.0000000 0.0000000 0.3913043), wk = 0.0032051 k( 140) = ( 0.0000000 0.0000000 0.4130435), wk = 0.0032051 k( 141) = ( 0.0000000 0.0000000 0.4347826), wk = 0.0032051 k( 142) = ( 0.0000000 0.0000000 0.4565217), wk = 0.0032051 k( 143) = ( 0.0000000 0.0000000 0.4782609), wk = 0.0032051 k( 144) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032051 k( 145) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032051 k( 146) = ( 0.0116279 0.0000000 0.5000000), wk = 0.0032051 k( 147) = ( 0.0232558 0.0000000 0.5000000), wk = 0.0032051 k( 148) = ( 0.0348837 0.0000000 0.5000000), wk = 0.0032051 k( 149) = ( 0.0465116 0.0000000 0.5000000), wk = 0.0032051 k( 150) = ( 0.0581395 0.0000000 0.5000000), wk = 0.0032051 k( 151) = ( 0.0697674 0.0000000 0.5000000), wk = 0.0032051 k( 152) = ( 0.0813954 0.0000000 0.5000000), wk = 0.0032051 k( 153) = ( 0.0930233 0.0000000 0.5000000), wk = 0.0032051 k( 154) = ( 0.1046512 -0.0000000 0.5000000), wk = 0.0032051 k( 155) = ( 0.1162791 0.0000000 0.5000000), wk = 0.0032051 k( 156) = ( 0.1279070 0.0000000 0.5000000), wk = 0.0032051 k( 157) = ( 0.1395349 0.0000000 0.5000000), wk = 0.0032051 k( 158) = ( 0.1511628 0.0000000 0.5000000), wk = 0.0032051 k( 159) = ( 0.1627907 0.0000000 0.5000000), wk = 0.0032051 k( 160) = ( 0.1744186 0.0000000 0.5000000), wk = 0.0032051 k( 161) = ( 0.1860465 0.0000000 0.5000000), wk = 0.0032051 k( 162) = ( 0.1976744 0.0000000 0.5000000), wk = 0.0032051 k( 163) = ( 0.2093023 -0.0000000 0.5000000), wk = 0.0032051 k( 164) = ( 0.2209302 0.0000000 0.5000000), wk = 0.0032051 k( 165) = ( 0.2325581 0.0000000 0.5000000), wk = 0.0032051 k( 166) = ( 0.2441860 0.0000000 0.5000000), wk = 0.0032051 k( 167) = ( 0.2558140 0.0000000 0.5000000), wk = 0.0032051 k( 168) = ( 0.2674419 0.0000000 0.5000000), wk = 0.0032051 k( 169) = ( 0.2790698 -0.0000000 0.5000000), wk = 0.0032051 k( 170) = ( 0.2906977 -0.0000000 0.5000000), wk = 0.0032051 k( 171) = ( 0.3023256 0.0000000 0.5000000), wk = 0.0032051 k( 172) = ( 0.3139535 0.0000000 0.5000000), wk = 0.0032051 k( 173) = ( 0.3255814 0.0000000 0.5000000), wk = 0.0032051 k( 174) = ( 0.3372093 0.0000000 0.5000000), wk = 0.0032051 k( 175) = ( 0.3488372 0.0000000 0.5000000), wk = 0.0032051 k( 176) = ( 0.3604651 0.0000000 0.5000000), wk = 0.0032051 k( 177) = ( 0.3720930 0.0000000 0.5000000), wk = 0.0032051 k( 178) = ( 0.3837209 0.0000000 0.5000000), wk = 0.0032051 k( 179) = ( 0.3953488 0.0000000 0.5000000), wk = 0.0032051 k( 180) = ( 0.4069767 0.0000000 0.5000000), wk = 0.0032051 k( 181) = ( 0.4186047 0.0000000 0.5000000), wk = 0.0032051 k( 182) = ( 0.4302326 -0.0000000 0.5000000), wk = 0.0032051 k( 183) = ( 0.4418605 0.0000000 0.5000000), wk = 0.0032051 k( 184) = ( 0.4534884 0.0000000 0.5000000), wk = 0.0032051 k( 185) = ( 0.4651163 0.0000000 0.5000000), wk = 0.0032051 k( 186) = ( 0.4767442 -0.0000000 0.5000000), wk = 0.0032051 k( 187) = ( 0.4883721 0.0000000 0.5000000), wk = 0.0032051 k( 188) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032051 k( 189) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032051 k( 190) = ( 0.4933333 0.0133333 0.5000000), wk = 0.0032051 k( 191) = ( 0.4866667 0.0266667 0.5000000), wk = 0.0032051 k( 192) = ( 0.4800000 0.0400000 0.5000000), wk = 0.0032051 k( 193) = ( 0.4733333 0.0533333 0.5000000), wk = 0.0032051 k( 194) = ( 0.4666667 0.0666667 0.5000000), wk = 0.0032051 k( 195) = ( 0.4600000 0.0800000 0.5000000), wk = 0.0032051 k( 196) = ( 0.4533333 0.0933333 0.5000000), wk = 0.0032051 k( 197) = ( 0.4466667 0.1066667 0.5000000), wk = 0.0032051 k( 198) = ( 0.4400000 0.1200000 0.5000000), wk = 0.0032051 k( 199) = ( 0.4333333 0.1333333 0.5000000), wk = 0.0032051 k( 200) = ( 0.4266667 0.1466667 0.5000000), wk = 0.0032051 k( 201) = ( 0.4200000 0.1600000 0.5000000), wk = 0.0032051 k( 202) = ( 0.4133333 0.1733333 0.5000000), wk = 0.0032051 k( 203) = ( 0.4066667 0.1866667 0.5000000), wk = 0.0032051 k( 204) = ( 0.4000000 0.2000000 0.5000000), wk = 0.0032051 k( 205) = ( 0.3933333 0.2133333 0.5000000), wk = 0.0032051 k( 206) = ( 0.3866667 0.2266667 0.5000000), wk = 0.0032051 k( 207) = ( 0.3800000 0.2400000 0.5000000), wk = 0.0032051 k( 208) = ( 0.3733333 0.2533333 0.5000000), wk = 0.0032051 k( 209) = ( 0.3666667 0.2666667 0.5000000), wk = 0.0032051 k( 210) = ( 0.3600000 0.2800000 0.5000000), wk = 0.0032051 k( 211) = ( 0.3533333 0.2933333 0.5000000), wk = 0.0032051 k( 212) = ( 0.3466667 0.3066667 0.5000000), wk = 0.0032051 k( 213) = ( 0.3400000 0.3200000 0.5000000), wk = 0.0032051 k( 214) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0032051 k( 215) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0032051 k( 216) = ( 0.3265306 0.3265306 0.5000000), wk = 0.0032051 k( 217) = ( 0.3197279 0.3197279 0.5000000), wk = 0.0032051 k( 218) = ( 0.3129252 0.3129252 0.5000000), wk = 0.0032051 k( 219) = ( 0.3061224 0.3061225 0.5000000), wk = 0.0032051 k( 220) = ( 0.2993197 0.2993197 0.5000000), wk = 0.0032051 k( 221) = ( 0.2925170 0.2925170 0.5000000), wk = 0.0032051 k( 222) = ( 0.2857143 0.2857143 0.5000000), wk = 0.0032051 k( 223) = ( 0.2789116 0.2789116 0.5000000), wk = 0.0032051 k( 224) = ( 0.2721088 0.2721088 0.5000000), wk = 0.0032051 k( 225) = ( 0.2653061 0.2653061 0.5000000), wk = 0.0032051 k( 226) = ( 0.2585034 0.2585034 0.5000000), wk = 0.0032051 k( 227) = ( 0.2517007 0.2517007 0.5000000), wk = 0.0032051 k( 228) = ( 0.2448980 0.2448980 0.5000000), wk = 0.0032051 k( 229) = ( 0.2380952 0.2380952 0.5000000), wk = 0.0032051 k( 230) = ( 0.2312925 0.2312925 0.5000000), wk = 0.0032051 k( 231) = ( 0.2244898 0.2244898 0.5000000), wk = 0.0032051 k( 232) = ( 0.2176871 0.2176871 0.5000000), wk = 0.0032051 k( 233) = ( 0.2108843 0.2108843 0.5000000), wk = 0.0032051 k( 234) = ( 0.2040816 0.2040816 0.5000000), wk = 0.0032051 k( 235) = ( 0.1972789 0.1972789 0.5000000), wk = 0.0032051 k( 236) = ( 0.1904762 0.1904762 0.5000000), wk = 0.0032051 k( 237) = ( 0.1836735 0.1836735 0.5000000), wk = 0.0032051 k( 238) = ( 0.1768707 0.1768707 0.5000000), wk = 0.0032051 k( 239) = ( 0.1700680 0.1700680 0.5000000), wk = 0.0032051 k( 240) = ( 0.1632653 0.1632653 0.5000000), wk = 0.0032051 k( 241) = ( 0.1564626 0.1564626 0.5000000), wk = 0.0032051 k( 242) = ( 0.1496599 0.1496599 0.5000000), wk = 0.0032051 k( 243) = ( 0.1428571 0.1428571 0.5000000), wk = 0.0032051 k( 244) = ( 0.1360544 0.1360544 0.5000000), wk = 0.0032051 k( 245) = ( 0.1292517 0.1292517 0.5000000), wk = 0.0032051 k( 246) = ( 0.1224490 0.1224490 0.5000000), wk = 0.0032051 k( 247) = ( 0.1156463 0.1156463 0.5000000), wk = 0.0032051 k( 248) = ( 0.1088435 0.1088435 0.5000000), wk = 0.0032051 k( 249) = ( 0.1020408 0.1020408 0.5000000), wk = 0.0032051 k( 250) = ( 0.0952381 0.0952381 0.5000000), wk = 0.0032051 k( 251) = ( 0.0884354 0.0884354 0.5000000), wk = 0.0032051 k( 252) = ( 0.0816327 0.0816327 0.5000000), wk = 0.0032051 k( 253) = ( 0.0748299 0.0748299 0.5000000), wk = 0.0032051 k( 254) = ( 0.0680272 0.0680272 0.5000000), wk = 0.0032051 k( 255) = ( 0.0612245 0.0612245 0.5000000), wk = 0.0032051 k( 256) = ( 0.0544218 0.0544218 0.5000000), wk = 0.0032051 k( 257) = ( 0.0476191 0.0476190 0.5000000), wk = 0.0032051 k( 258) = ( 0.0408163 0.0408163 0.5000000), wk = 0.0032051 k( 259) = ( 0.0340136 0.0340136 0.5000000), wk = 0.0032051 k( 260) = ( 0.0272109 0.0272109 0.5000000), wk = 0.0032051 k( 261) = ( 0.0204082 0.0204082 0.5000000), wk = 0.0032051 k( 262) = ( 0.0136054 0.0136054 0.5000000), wk = 0.0032051 k( 263) = ( 0.0068027 0.0068027 0.5000000), wk = 0.0032051 k( 264) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032051 k( 265) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032051 k( 266) = ( 0.5000000 0.0000000 0.4782609), wk = 0.0032051 k( 267) = ( 0.5000000 0.0000000 0.4565217), wk = 0.0032051 k( 268) = ( 0.5000000 0.0000000 0.4347826), wk = 0.0032051 k( 269) = ( 0.5000000 0.0000000 0.4130435), wk = 0.0032051 k( 270) = ( 0.5000000 0.0000000 0.3913043), wk = 0.0032051 k( 271) = ( 0.5000000 0.0000000 0.3695652), wk = 0.0032051 k( 272) = ( 0.5000000 0.0000000 0.3478261), wk = 0.0032051 k( 273) = ( 0.5000000 0.0000000 0.3260870), wk = 0.0032051 k( 274) = ( 0.5000000 0.0000000 0.3043478), wk = 0.0032051 k( 275) = ( 0.5000000 0.0000000 0.2826087), wk = 0.0032051 k( 276) = ( 0.5000000 0.0000000 0.2608696), wk = 0.0032051 k( 277) = ( 0.5000000 0.0000000 0.2391304), wk = 0.0032051 k( 278) = ( 0.5000000 0.0000000 0.2173913), wk = 0.0032051 k( 279) = ( 0.5000000 0.0000000 0.1956522), wk = 0.0032051 k( 280) = ( 0.5000000 0.0000000 0.1739130), wk = 0.0032051 k( 281) = ( 0.5000000 0.0000000 0.1521739), wk = 0.0032051 k( 282) = ( 0.5000000 0.0000000 0.1304348), wk = 0.0032051 k( 283) = ( 0.5000000 0.0000000 0.1086957), wk = 0.0032051 k( 284) = ( 0.5000000 0.0000000 0.0869565), wk = 0.0032051 k( 285) = ( 0.5000000 0.0000000 0.0652174), wk = 0.0032051 k( 286) = ( 0.5000000 0.0000000 0.0434783), wk = 0.0032051 k( 287) = ( 0.5000000 0.0000000 0.0217391), wk = 0.0032051 k( 288) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0032051 k( 289) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0032051 k( 290) = ( 0.3333333 0.3333333 0.0217391), wk = 0.0032051 k( 291) = ( 0.3333333 0.3333333 0.0434783), wk = 0.0032051 k( 292) = ( 0.3333333 0.3333333 0.0652174), wk = 0.0032051 k( 293) = ( 0.3333333 0.3333333 0.0869565), wk = 0.0032051 k( 294) = ( 0.3333333 0.3333333 0.1086956), wk = 0.0032051 k( 295) = ( 0.3333333 0.3333333 0.1304348), wk = 0.0032051 k( 296) = ( 0.3333333 0.3333333 0.1521739), wk = 0.0032051 k( 297) = ( 0.3333333 0.3333333 0.1739130), wk = 0.0032051 k( 298) = ( 0.3333333 0.3333333 0.1956522), wk = 0.0032051 k( 299) = ( 0.3333333 0.3333333 0.2173913), wk = 0.0032051 k( 300) = ( 0.3333333 0.3333333 0.2391304), wk = 0.0032051 k( 301) = ( 0.3333333 0.3333333 0.2608696), wk = 0.0032051 k( 302) = ( 0.3333333 0.3333333 0.2826087), wk = 0.0032051 k( 303) = ( 0.3333333 0.3333333 0.3043478), wk = 0.0032051 k( 304) = ( 0.3333333 0.3333333 0.3260870), wk = 0.0032051 k( 305) = ( 0.3333333 0.3333333 0.3478261), wk = 0.0032051 k( 306) = ( 0.3333333 0.3333333 0.3695652), wk = 0.0032051 k( 307) = ( 0.3333333 0.3333333 0.3913043), wk = 0.0032051 k( 308) = ( 0.3333333 0.3333333 0.4130435), wk = 0.0032051 k( 309) = ( 0.3333333 0.3333333 0.4347826), wk = 0.0032051 k( 310) = ( 0.3333333 0.3333333 0.4565217), wk = 0.0032051 k( 311) = ( 0.3333333 0.3333333 0.4782609), wk = 0.0032051 k( 312) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0032051 Dense grid: 47345 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 32487 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 182, 44) NL pseudopotentials 0.19 Mb ( 91, 136) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 991) G-vector shells 0.00 Mb ( 507) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.49 Mb ( 182, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.18 Mb ( 136, 2, 44) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./CuI.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 43.6 secs Computing kpt #: 2 total cpu time spent up to now is 45.4 secs Computing kpt #: 3 total cpu time spent up to now is 46.7 secs Computing kpt #: 4 total cpu time spent up to now is 48.1 secs Computing kpt #: 5 total cpu time spent up to now is 49.4 secs Computing kpt #: 6 total cpu time spent up to now is 50.7 secs Computing kpt #: 7 total cpu time spent up to now is 52.0 secs Computing kpt #: 8 total cpu time spent up to now is 53.4 secs Computing kpt #: 9 total cpu time spent up to now is 54.7 secs Computing kpt #: 10 total cpu time spent up to now is 56.3 secs Computing kpt #: 11 total cpu time spent up to now is 58.3 secs Computing kpt #: 12 total cpu time spent up to now is 62.3 secs Computing kpt #: 13 total cpu time spent up to now is 64.6 secs Computing kpt #: 14 total cpu time spent up to now is 66.2 secs Computing kpt #: 15 total cpu time spent up to now is 68.2 secs Computing kpt #: 16 total cpu time spent up to now is 70.2 secs Computing kpt #: 17 total cpu time spent up to now is 72.1 secs Computing kpt #: 18 total cpu time spent up to now is 73.5 secs Computing kpt #: 19 total cpu time spent up to now is 75.5 secs Computing kpt #: 20 total cpu time spent up to now is 76.8 secs Computing kpt #: 21 total cpu time spent up to now is 78.1 secs Computing kpt #: 22 total cpu time spent up to now is 81.1 secs Computing kpt #: 23 total cpu time spent up to now is 83.3 secs Computing kpt #: 24 total cpu time spent up to now is 84.6 secs Computing kpt #: 25 total cpu time spent up to now is 86.1 secs Computing kpt #: 26 total cpu time spent up to now is 87.3 secs Computing kpt #: 27 total cpu time spent up to now is 88.5 secs Computing kpt #: 28 total cpu time spent up to now is 90.4 secs Computing kpt #: 29 total cpu time spent up to now is 92.0 secs Computing kpt #: 30 total cpu time spent up to now is 94.6 secs Computing kpt #: 31 total cpu time spent up to now is 96.9 secs Computing kpt #: 32 total cpu time spent up to now is 100.6 secs Computing kpt #: 33 total cpu time spent up to now is 104.0 secs Computing kpt #: 34 total cpu time spent up to now is 107.0 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 112.2 secs Computing kpt #: 37 total cpu time spent up to now is 114.4 secs Computing kpt #: 38 total cpu time spent up to now is 116.2 secs Computing kpt #: 39 total cpu time spent up to now is 120.5 secs Computing kpt #: 40 total cpu time spent up to now is 122.2 secs Computing kpt #: 41 total cpu time spent up to now is 123.9 secs Computing kpt #: 42 total cpu time spent up to now is 125.3 secs Computing kpt #: 43 total cpu time spent up to now is 126.5 secs Computing kpt #: 44 total cpu time spent up to now is 127.9 secs Computing kpt #: 45 total cpu time spent up to now is 129.5 secs Computing kpt #: 46 total cpu time spent up to now is 131.2 secs Computing kpt #: 47 total cpu time spent up to now is 132.9 secs Computing kpt #: 48 total cpu time spent up to now is 134.4 secs Computing kpt #: 49 total cpu time spent up to now is 138.5 secs Computing kpt #: 50 total cpu time spent up to now is 142.0 secs Computing kpt #: 51 total cpu time spent up to now is 143.4 secs Computing kpt #: 52 total cpu time spent up to now is 144.8 secs Computing kpt #: 53 total cpu time spent up to now is 146.4 secs Computing kpt #: 54 total cpu time spent up to now is 147.8 secs Computing kpt #: 55 total cpu time spent up to now is 151.2 secs Computing kpt #: 56 total cpu time spent up to now is 153.2 secs Computing kpt #: 57 total cpu time spent up to now is 155.9 secs Computing kpt #: 58 total cpu time spent up to now is 160.6 secs Computing kpt #: 59 total cpu time spent up to now is 162.4 secs Computing kpt #: 60 total cpu time spent up to now is 165.1 secs Computing kpt #: 61 total cpu time spent up to now is 167.1 secs Computing kpt #: 62 total cpu time spent up to now is 168.7 secs Computing kpt #: 63 total cpu time spent up to now is 170.4 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 173.8 secs Computing kpt #: 66 total cpu time spent up to now is 176.4 secs Computing kpt #: 67 total cpu time spent up to now is 180.3 secs Computing kpt #: 68 total cpu time spent up to now is 182.6 secs Computing kpt #: 69 total cpu time spent up to now is 184.2 secs Computing kpt #: 70 total cpu time spent up to now is 185.8 secs Computing kpt #: 71 total cpu time spent up to now is 187.4 secs Computing kpt #: 72 total cpu time spent up to now is 189.4 secs Computing kpt #: 73 total cpu time spent up to now is 191.0 secs Computing kpt #: 74 total cpu time spent up to now is 194.4 secs Computing kpt #: 75 total cpu time spent up to now is 198.0 secs Computing kpt #: 76 total cpu time spent up to now is 202.1 secs Computing kpt #: 77 total cpu time spent up to now is 204.0 secs Computing kpt #: 78 total cpu time spent up to now is 205.6 secs Computing kpt #: 79 total cpu time spent up to now is 207.8 secs Computing kpt #: 80 total cpu time spent up to now is 209.5 secs Computing kpt #: 81 total cpu time spent up to now is 212.8 secs Computing kpt #: 82 total cpu time spent up to now is 215.2 secs Computing kpt #: 83 total cpu time spent up to now is 216.4 secs Computing kpt #: 84 total cpu time spent up to now is 218.5 secs Computing kpt #: 85 total cpu time spent up to now is 222.4 secs Computing kpt #: 86 total cpu time spent up to now is 223.9 secs Computing kpt #: 87 total cpu time spent up to now is 225.4 secs Computing kpt #: 88 total cpu time spent up to now is 226.7 secs Computing kpt #: 89 total cpu time spent up to now is 227.9 secs Computing kpt #: 90 total cpu time spent up to now is 229.1 secs Computing kpt #: 91 total cpu time spent up to now is 230.7 secs Computing kpt #: 92 total cpu time spent up to now is 232.5 secs Computing kpt #: 93 total cpu time spent up to now is 233.8 secs Computing kpt #: 94 total cpu time spent up to now is 235.0 secs Computing kpt #: 95 total cpu time spent up to now is 236.5 secs Computing kpt #: 96 total cpu time spent up to now is 241.3 secs Computing kpt #: 97 total cpu time spent up to now is 244.4 secs Computing kpt #: 98 total cpu time spent up to now is 247.1 secs Computing kpt #: 99 total cpu time spent up to now is 249.6 secs Computing kpt #: 100 total cpu time spent up to now is 252.7 secs Computing kpt #: 101 total cpu time spent up to now is 253.9 secs Computing kpt #: 102 total cpu time spent up to now is 255.7 secs Computing kpt #: 103 total cpu time spent up to now is 258.9 secs Computing kpt #: 104 total cpu time spent up to now is 260.9 secs Computing kpt #: 105 total cpu time spent up to now is 262.2 secs Computing kpt #: 106 total cpu time spent up to now is 263.7 secs Computing kpt #: 107 total cpu time spent up to now is 265.4 secs Computing kpt #: 108 total cpu time spent up to now is 266.7 secs Computing kpt #: 109 total cpu time spent up to now is 268.0 secs Computing kpt #: 110 total cpu time spent up to now is 269.4 secs Computing kpt #: 111 total cpu time spent up to now is 270.7 secs Computing kpt #: 112 total cpu time spent up to now is 272.5 secs Computing kpt #: 113 total cpu time spent up to now is 274.4 secs Computing kpt #: 114 total cpu time spent up to now is 277.8 secs Computing kpt #: 115 total cpu time spent up to now is 280.5 secs Computing kpt #: 116 total cpu time spent up to now is 282.0 secs Computing kpt #: 117 total cpu time spent up to now is 283.4 secs Computing kpt #: 118 total cpu time spent up to now is 285.4 secs Computing kpt #: 119 total cpu time spent up to now is 286.7 secs Computing kpt #: 120 total cpu time spent up to now is 288.0 secs Computing kpt #: 121 total cpu time spent up to now is 289.3 secs Computing kpt #: 122 total cpu time spent up to now is 290.9 secs Computing kpt #: 123 total cpu time spent up to now is 294.7 secs Computing kpt #: 124 total cpu time spent up to now is 298.5 secs Computing kpt #: 125 total cpu time spent up to now is 300.3 secs Computing kpt #: 126 total cpu time spent up to now is 303.8 secs Computing kpt #: 127 total cpu time spent up to now is 306.7 secs Computing kpt #: 128 total cpu time spent up to now is 309.3 secs Computing kpt #: 129 total cpu time spent up to now is 311.6 secs Computing kpt #: 130 total cpu time spent up to now is 314.0 secs Computing kpt #: 131 total cpu time spent up to now is 315.7 secs Computing kpt #: 132 total cpu time spent up to now is 319.9 secs Computing kpt #: 133 total cpu time spent up to now is 324.0 secs Computing kpt #: 134 total cpu time spent up to now is 326.5 secs Computing kpt #: 135 total cpu time spent up to now is 329.7 secs Computing kpt #: 136 total cpu time spent up to now is 332.7 secs Computing kpt #: 137 total cpu time spent up to now is 336.0 secs Computing kpt #: 138 total cpu time spent up to now is 341.3 secs Computing kpt #: 139 total cpu time spent up to now is 343.5 secs Computing kpt #: 140 total cpu time spent up to now is 345.4 secs Computing kpt #: 141 total cpu time spent up to now is 347.4 secs Computing kpt #: 142 total cpu time spent up to now is 349.9 secs Computing kpt #: 143 total cpu time spent up to now is 351.9 secs Computing kpt #: 144 total cpu time spent up to now is 353.6 secs Computing kpt #: 145 total cpu time spent up to now is 355.7 secs Computing kpt #: 146 total cpu time spent up to now is 360.9 secs Computing kpt #: 147 total cpu time spent up to now is 363.1 secs Computing kpt #: 148 total cpu time spent up to now is 365.6 secs Computing kpt #: 149 total cpu time spent up to now is 368.0 secs Computing kpt #: 150 total cpu time spent up to now is 369.6 secs Computing kpt #: 151 total cpu time spent up to now is 371.1 secs Computing kpt #: 152 total cpu time spent up to now is 372.8 secs Computing kpt #: 153 total cpu time spent up to now is 374.9 secs Computing kpt #: 154 total cpu time spent up to now is 377.2 secs Computing kpt #: 155 total cpu time spent up to now is 379.7 secs Computing kpt #: 156 total cpu time spent up to now is 381.4 secs Computing kpt #: 157 total cpu time spent up to now is 382.6 secs Computing kpt #: 158 total cpu time spent up to now is 383.9 secs Computing kpt #: 159 total cpu time spent up to now is 385.6 secs Computing kpt #: 160 total cpu time spent up to now is 387.2 secs Computing kpt #: 161 total cpu time spent up to now is 389.7 secs Computing kpt #: 162 total cpu time spent up to now is 392.5 secs Computing kpt #: 163 total cpu time spent up to now is 393.8 secs Computing kpt #: 164 total cpu time spent up to now is 394.9 secs Computing kpt #: 165 total cpu time spent up to now is 396.0 secs Computing kpt #: 166 total cpu time spent up to now is 397.7 secs Computing kpt #: 167 total cpu time spent up to now is 400.2 secs Computing kpt #: 168 total cpu time spent up to now is 403.2 secs Computing kpt #: 169 total cpu time spent up to now is 406.2 secs Computing kpt #: 170 total cpu time spent up to now is 410.0 secs Computing kpt #: 171 total cpu time spent up to now is 412.1 secs Computing kpt #: 172 total cpu time spent up to now is 413.1 secs Computing kpt #: 173 total cpu time spent up to now is 414.5 secs Computing kpt #: 174 total cpu time spent up to now is 416.1 secs Computing kpt #: 175 total cpu time spent up to now is 418.6 secs Computing kpt #: 176 total cpu time spent up to now is 420.7 secs Computing kpt #: 177 total cpu time spent up to now is 422.0 secs Computing kpt #: 178 total cpu time spent up to now is 423.0 secs Computing kpt #: 179 total cpu time spent up to now is 424.6 secs Computing kpt #: 180 total cpu time spent up to now is 427.6 secs Computing kpt #: 181 total cpu time spent up to now is 430.4 secs Computing kpt #: 182 total cpu time spent up to now is 432.5 secs Computing kpt #: 183 total cpu time spent up to now is 433.8 secs Computing kpt #: 184 total cpu time spent up to now is 435.0 secs Computing kpt #: 185 total cpu time spent up to now is 436.0 secs Computing kpt #: 186 total cpu time spent up to now is 437.0 secs Computing kpt #: 187 total cpu time spent up to now is 437.9 secs Computing kpt #: 188 total cpu time spent up to now is 438.9 secs Computing kpt #: 189 total cpu time spent up to now is 440.1 secs Computing kpt #: 190 total cpu time spent up to now is 441.3 secs Computing kpt #: 191 total cpu time spent up to now is 442.4 secs Computing kpt #: 192 total cpu time spent up to now is 443.6 secs Computing kpt #: 193 total cpu time spent up to now is 444.9 secs Computing kpt #: 194 total cpu time spent up to now is 446.1 secs Computing kpt #: 195 total cpu time spent up to now is 447.1 secs Computing kpt #: 196 total cpu time spent up to now is 448.1 secs Computing kpt #: 197 total cpu time spent up to now is 449.2 secs Computing kpt #: 198 total cpu time spent up to now is 450.2 secs Computing kpt #: 199 total cpu time spent up to now is 451.9 secs Computing kpt #: 200 total cpu time spent up to now is 455.0 secs Computing kpt #: 201 total cpu time spent up to now is 457.0 secs Computing kpt #: 202 total cpu time spent up to now is 458.5 secs Computing kpt #: 203 total cpu time spent up to now is 459.7 secs Computing kpt #: 204 total cpu time spent up to now is 460.9 secs Computing kpt #: 205 total cpu time spent up to now is 462.1 secs Computing kpt #: 206 total cpu time spent up to now is 463.8 secs Computing kpt #: 207 total cpu time spent up to now is 465.4 secs Computing kpt #: 208 total cpu time spent up to now is 468.0 secs Computing kpt #: 209 total cpu time spent up to now is 471.4 secs Computing kpt #: 210 total cpu time spent up to now is 473.8 secs Computing kpt #: 211 total cpu time spent up to now is 475.4 secs Computing kpt #: 212 total cpu time spent up to now is 477.1 secs Computing kpt #: 213 total cpu time spent up to now is 479.3 secs Computing kpt #: 214 total cpu time spent up to now is 481.2 secs Computing kpt #: 215 total cpu time spent up to now is 482.6 secs Computing kpt #: 216 total cpu time spent up to now is 483.9 secs Computing kpt #: 217 total cpu time spent up to now is 485.3 secs Computing kpt #: 218 total cpu time spent up to now is 487.2 secs Computing kpt #: 219 total cpu time spent up to now is 489.1 secs Computing kpt #: 220 total cpu time spent up to now is 492.9 secs Computing kpt #: 221 total cpu time spent up to now is 496.3 secs Computing kpt #: 222 total cpu time spent up to now is 498.8 secs Computing kpt #: 223 total cpu time spent up to now is 500.9 secs Computing kpt #: 224 total cpu time spent up to now is 502.2 secs Computing kpt #: 225 total cpu time spent up to now is 503.8 secs Computing kpt #: 226 total cpu time spent up to now is 505.2 secs Computing kpt #: 227 total cpu time spent up to now is 506.8 secs Computing kpt #: 228 total cpu time spent up to now is 508.2 secs Computing kpt #: 229 total cpu time spent up to now is 509.8 secs Computing kpt #: 230 total cpu time spent up to now is 511.2 secs Computing kpt #: 231 total cpu time spent up to now is 513.5 secs Computing kpt #: 232 total cpu time spent up to now is 515.6 secs Computing kpt #: 233 total cpu time spent up to now is 516.8 secs Computing kpt #: 234 total cpu time spent up to now is 517.9 secs Computing kpt #: 235 total cpu time spent up to now is 519.7 secs Computing kpt #: 236 total cpu time spent up to now is 521.2 secs Computing kpt #: 237 total cpu time spent up to now is 522.5 secs Computing kpt #: 238 total cpu time spent up to now is 523.7 secs Computing kpt #: 239 total cpu time spent up to now is 524.8 secs Computing kpt #: 240 total cpu time spent up to now is 526.0 secs Computing kpt #: 241 total cpu time spent up to now is 529.1 secs Computing kpt #: 242 total cpu time spent up to now is 530.4 secs Computing kpt #: 243 total cpu time spent up to now is 531.8 secs Computing kpt #: 244 total cpu time spent up to now is 534.2 secs Computing kpt #: 245 total cpu time spent up to now is 535.3 secs Computing kpt #: 246 total cpu time spent up to now is 536.3 secs Computing kpt #: 247 total cpu time spent up to now is 537.4 secs Computing kpt #: 248 total cpu time spent up to now is 538.6 secs Computing kpt #: 249 total cpu time spent up to now is 539.9 secs Computing kpt #: 250 total cpu time spent up to now is 541.5 secs Computing kpt #: 251 total cpu time spent up to now is 542.7 secs Computing kpt #: 252 total cpu time spent up to now is 543.9 secs Computing kpt #: 253 total cpu time spent up to now is 545.0 secs Computing kpt #: 254 total cpu time spent up to now is 546.2 secs Computing kpt #: 255 total cpu time spent up to now is 547.4 secs Computing kpt #: 256 total cpu time spent up to now is 548.6 secs Computing kpt #: 257 total cpu time spent up to now is 550.1 secs Computing kpt #: 258 total cpu time spent up to now is 553.2 secs Computing kpt #: 259 total cpu time spent up to now is 555.1 secs Computing kpt #: 260 total cpu time spent up to now is 556.7 secs Computing kpt #: 261 total cpu time spent up to now is 559.3 secs Computing kpt #: 262 total cpu time spent up to now is 561.6 secs Computing kpt #: 263 total cpu time spent up to now is 563.5 secs Computing kpt #: 264 total cpu time spent up to now is 565.1 secs Computing kpt #: 265 total cpu time spent up to now is 566.8 secs Computing kpt #: 266 total cpu time spent up to now is 570.0 secs Computing kpt #: 267 total cpu time spent up to now is 572.0 secs Computing kpt #: 268 total cpu time spent up to now is 573.5 secs Computing kpt #: 269 total cpu time spent up to now is 574.5 secs Computing kpt #: 270 total cpu time spent up to now is 575.5 secs Computing kpt #: 271 total cpu time spent up to now is 576.9 secs Computing kpt #: 272 total cpu time spent up to now is 579.0 secs Computing kpt #: 273 total cpu time spent up to now is 580.3 secs Computing kpt #: 274 total cpu time spent up to now is 581.9 secs Computing kpt #: 275 total cpu time spent up to now is 582.9 secs Computing kpt #: 276 total cpu time spent up to now is 583.9 secs Computing kpt #: 277 total cpu time spent up to now is 585.0 secs Computing kpt #: 278 total cpu time spent up to now is 587.9 secs Computing kpt #: 279 total cpu time spent up to now is 589.7 secs Computing kpt #: 280 total cpu time spent up to now is 590.8 secs Computing kpt #: 281 total cpu time spent up to now is 592.0 secs Computing kpt #: 282 total cpu time spent up to now is 593.1 secs Computing kpt #: 283 total cpu time spent up to now is 597.4 secs Computing kpt #: 284 total cpu time spent up to now is 599.4 secs Computing kpt #: 285 total cpu time spent up to now is 601.9 secs Computing kpt #: 286 total cpu time spent up to now is 603.8 secs Computing kpt #: 287 total cpu time spent up to now is 605.5 secs Computing kpt #: 288 total cpu time spent up to now is 606.8 secs Computing kpt #: 289 total cpu time spent up to now is 609.1 secs Computing kpt #: 290 total cpu time spent up to now is 610.9 secs Computing kpt #: 291 total cpu time spent up to now is 613.1 secs Computing kpt #: 292 total cpu time spent up to now is 615.3 secs Computing kpt #: 293 total cpu time spent up to now is 616.9 secs Computing kpt #: 294 total cpu time spent up to now is 618.9 secs Computing kpt #: 295 total cpu time spent up to now is 621.9 secs Computing kpt #: 296 total cpu time spent up to now is 624.9 secs Computing kpt #: 297 total cpu time spent up to now is 626.8 secs Computing kpt #: 298 total cpu time spent up to now is 630.8 secs Computing kpt #: 299 total cpu time spent up to now is 632.2 secs Computing kpt #: 300 total cpu time spent up to now is 633.5 secs Computing kpt #: 301 total cpu time spent up to now is 634.8 secs Computing kpt #: 302 total cpu time spent up to now is 636.2 secs Computing kpt #: 303 total cpu time spent up to now is 637.8 secs Computing kpt #: 304 total cpu time spent up to now is 639.9 secs Computing kpt #: 305 total cpu time spent up to now is 642.5 secs Computing kpt #: 306 total cpu time spent up to now is 644.8 secs Computing kpt #: 307 total cpu time spent up to now is 646.1 secs Computing kpt #: 308 total cpu time spent up to now is 647.6 secs Computing kpt #: 309 total cpu time spent up to now is 649.9 secs Computing kpt #: 310 total cpu time spent up to now is 652.0 secs Computing kpt #: 311 total cpu time spent up to now is 653.6 secs Computing kpt #: 312 total cpu time spent up to now is 655.7 secs ethr = 2.78E-11, avg # of iterations = 30.6 total cpu time spent up to now is 655.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4007 PWs) bands (ev): -8.3711 -8.3711 -7.8568 -7.8568 -0.0098 -0.0098 1.5607 1.5607 1.7966 1.7966 2.1434 2.1434 2.1661 2.1661 2.1721 2.1721 3.6972 3.6972 3.7289 3.7289 3.7353 3.7353 3.8967 3.8967 3.9605 3.9605 4.8503 4.8503 4.9580 4.9580 5.2665 5.2665 5.6457 5.6457 5.6994 5.6994 6.6332 6.6332 7.5253 7.5253 10.3928 10.3928 10.4410 10.4410 k = 0.0116 0.0067-0.0000 ( 4015 PWs) bands (ev): -8.3706 -8.3706 -7.8565 -7.8564 -0.0125 -0.0057 1.5590 1.5605 1.7902 1.8006 2.1423 2.1423 2.1644 2.1671 2.1710 2.1713 3.6931 3.7000 3.7292 3.7293 3.7334 3.7371 3.8967 3.8967 3.9569 3.9642 4.8464 4.8501 4.9547 4.9548 5.2636 5.2667 5.6382 5.6477 5.6940 5.6941 6.6414 6.6444 7.5255 7.5377 10.3877 10.3942 10.4389 10.4398 k = 0.0233 0.0134-0.0000 ( 4023 PWs) bands (ev): -8.3689 -8.3689 -7.8556 -7.8554 -0.0135 0.0001 1.5556 1.5586 1.7815 1.8023 2.1390 2.1392 2.1620 2.1649 2.1681 2.1709 3.6881 3.7014 3.7299 3.7302 3.7319 3.7389 3.8964 3.8965 3.9533 3.9679 4.8384 4.8457 4.9452 4.9454 5.2580 5.2641 5.6237 5.6425 5.6803 5.6809 6.6683 6.6740 7.5381 7.5624 10.3757 10.3891 10.4358 10.4401 k = 0.0349 0.0201-0.0000 ( 4023 PWs) bands (ev): -8.3662 -8.3662 -7.8541 -7.8538 -0.0130 0.0075 1.5504 1.5548 1.7702 1.8018 2.1336 2.1341 2.1576 2.1586 2.1651 2.1720 3.6825 3.7013 3.7286 3.7307 3.7337 3.7408 3.8959 3.8962 3.9497 3.9715 4.8262 4.8370 4.9304 4.9310 5.2495 5.2585 5.6000 5.6239 5.6647 5.6668 6.7116 6.7190 7.5626 7.5987 10.3538 10.3704 10.4399 10.4466 k = 0.0465 0.0269-0.0000 ( 4021 PWs) bands (ev): -8.3623 -8.3623 -7.8520 -7.8515 -0.0111 0.0165 1.5433 1.5489 1.7562 1.7989 2.1261 2.1271 2.1498 2.1500 2.1635 2.1734 3.6763 3.7002 3.7263 3.7314 3.7369 3.7426 3.8951 3.8959 3.9463 3.9751 4.8093 4.8232 4.9116 4.9124 5.2379 5.2493 5.5673 5.5913 5.6491 5.6578 6.7681 6.7765 7.5982 7.6456 10.3229 10.3391 10.4523 10.4595 k = 0.0581 0.0336-0.0000 ( 4023 PWs) bands (ev): -8.3574 -8.3574 -7.8493 -7.8487 -0.0077 0.0272 1.5342 1.5408 1.7393 1.7937 2.1168 2.1180 2.1389 2.1401 2.1626 2.1747 3.6697 3.6984 3.7237 3.7319 3.7405 3.7446 3.8940 3.8955 3.9431 3.9786 4.7876 4.8035 4.8906 4.8912 5.2225 5.2358 5.5289 5.5515 5.6339 5.6495 6.8346 6.8432 7.6437 7.7018 10.2854 10.2997 10.4703 10.4777 k = 0.0698 0.0403-0.0000 ( 4029 PWs) bands (ev): -8.3514 -8.3514 -7.8460 -7.8453 -0.0029 0.0394 1.5231 1.5303 1.7194 1.7860 2.1055 2.1068 2.1265 2.1290 2.1621 2.1761 3.6628 3.6960 3.7209 3.7321 3.7443 3.7465 3.8925 3.8950 3.9401 3.9820 4.7609 4.7774 4.8685 4.8691 5.2029 5.2174 5.4888 5.5092 5.6183 5.6401 6.9087 6.9168 7.6978 7.7661 10.2431 10.2548 10.4929 10.5004 k = 0.0814 0.0470-0.0000 ( 4035 PWs) bands (ev): -8.3444 -8.3444 -7.8422 -7.8413 0.0032 0.0532 1.5097 1.5171 1.6963 1.7755 2.0924 2.0936 2.1133 2.1176 2.1618 2.1776 3.6556 3.6933 3.7180 3.7321 3.7482 3.7485 3.8904 3.8945 3.9375 3.9854 4.7297 4.7454 4.8451 4.8478 5.1784 5.1933 5.4499 5.4674 5.6016 5.6290 6.9880 6.9951 7.7589 7.8367 10.1982 10.2068 10.5193 10.5269 k = 0.0930 0.0537-0.0000 ( 4041 PWs) bands (ev): -8.3364 -8.3364 -7.8378 -7.8368 0.0106 0.0687 1.4938 1.5008 1.6702 1.7623 2.0773 2.0782 2.1001 2.1064 2.1615 2.1790 3.6482 3.6903 3.7150 3.7318 3.7505 3.7520 3.8880 3.8940 3.9353 3.9887 4.6947 4.7085 4.8212 4.8266 5.1488 5.1633 5.4142 5.4279 5.5837 5.6162 7.0710 7.0765 7.8254 7.9119 10.1524 10.1574 10.5490 10.5568 k = 0.1047 0.0604-0.0000 ( 4045 PWs) bands (ev): -8.3273 -8.3273 -7.8329 -7.8318 0.0192 0.0857 1.4752 1.4812 1.6410 1.7461 2.0606 2.0610 2.0873 2.0958 2.1613 2.1804 3.6407 3.6872 3.7119 3.7313 3.7525 3.7558 3.8850 3.8935 3.9335 3.9920 4.6569 4.6684 4.7969 4.8053 5.1141 5.1276 5.3823 5.3916 5.5643 5.6016 7.1563 7.1598 7.8955 7.9899 10.1077 10.1085 10.5816 10.5895 k = 0.1163 0.0671-0.0000 ( 4039 PWs) bands (ev): -8.3173 -8.3173 -7.8275 -7.8263 0.0288 0.1042 1.4539 1.4579 1.6089 1.7268 2.0425 2.0430 2.0751 2.0859 2.1612 2.1819 3.6331 3.6839 3.7089 3.7306 3.7545 3.7595 3.8815 3.8931 3.9321 3.9953 4.6173 4.6263 4.7721 4.7835 5.0751 5.0875 5.3540 5.3587 5.5435 5.5853 7.2427 7.2440 7.9675 8.0688 10.0615 10.0660 10.6165 10.6244 k = 0.1279 0.0738-0.0000 ( 4043 PWs) bands (ev): -8.3064 -8.3064 -7.8217 -7.8204 0.0394 0.1243 1.4295 1.4305 1.5743 1.7046 2.0232 2.0249 2.0637 2.0768 2.1611 2.1832 3.6254 3.6805 3.7059 3.7297 3.7565 3.7631 3.8775 3.8926 3.9312 3.9985 4.5769 4.5832 4.7467 4.7610 5.0325 5.0440 5.3284 5.3286 5.5212 5.5672 7.3280 7.3294 8.0395 8.1463 10.0182 10.0292 10.6531 10.6607 k = 0.1395 0.0806-0.0000 ( 4047 PWs) bands (ev): -8.2946 -8.2945 -7.8155 -7.8141 0.0509 0.1458 1.3989 1.4020 1.5373 1.6795 2.0037 2.0067 2.0530 2.0683 2.1610 2.1845 3.6177 3.6768 3.7030 3.7286 3.7584 3.7666 3.8731 3.8922 3.9307 4.0016 4.5362 4.5399 4.7208 4.7378 4.9875 4.9985 5.3007 5.3046 5.4976 5.5476 7.4113 7.4156 8.1095 8.2205 9.9799 9.9992 10.6908 10.6974 k = 0.1512 0.0873-0.0000 ( 4057 PWs) bands (ev): -8.2819 -8.2818 -7.8089 -7.8074 0.0631 0.1688 1.3628 1.3713 1.4985 1.6519 1.9843 1.9889 2.0432 2.0606 2.1609 2.1857 3.6100 3.6730 3.7003 3.7273 3.7602 3.7698 3.8683 3.8917 3.9306 4.0047 4.4959 4.4971 4.6944 4.7137 4.9411 4.9522 5.2743 5.2817 5.4726 5.5264 7.4930 7.5005 8.1756 8.2890 9.9479 9.9777 10.7285 10.7322 k = 0.1628 0.0940-0.0000 ( 4047 PWs) bands (ev): -8.2684 -8.2683 -7.8020 -7.8004 0.0758 0.1931 1.3225 1.3376 1.4580 1.6220 1.9654 1.9718 2.0342 2.0534 2.1608 2.1869 3.6025 3.6692 3.6980 3.7260 3.7621 3.7731 3.8633 3.8914 3.9309 4.0078 4.4552 4.4565 4.6676 4.6891 4.8941 4.9057 5.2487 5.2593 5.4465 5.5039 7.5727 7.5835 8.2361 8.3498 9.9235 9.9660 10.7573 10.7609 k = 0.1744 0.1007-0.0000 ( 4047 PWs) bands (ev): -8.2541 -8.2540 -7.7948 -7.7931 0.0890 0.2187 1.2782 1.3008 1.4160 1.5903 1.9472 1.9555 2.0260 2.0469 2.1605 2.1878 3.5950 3.6651 3.6959 3.7245 3.7640 3.7762 3.8581 3.8911 3.9316 4.0108 4.4146 4.4182 4.6404 4.6639 4.8471 4.8595 5.2235 5.2368 5.4192 5.4800 7.6497 7.6640 8.2892 8.4011 9.9073 9.9652 10.7548 10.7566 k = 0.1860 0.1074-0.0000 ( 4043 PWs) bands (ev): -8.2391 -8.2390 -7.7874 -7.7856 0.1022 0.2455 1.2304 1.2613 1.3727 1.5572 1.9298 1.9403 2.0185 2.0409 2.1602 2.1885 3.5878 3.6610 3.6942 3.7230 3.7658 3.7791 3.8526 3.8908 3.9326 4.0138 4.3755 4.3813 4.6130 4.6382 4.8006 4.8140 5.1985 5.2139 5.3911 5.4550 7.7235 7.7415 8.3338 8.4418 9.8996 9.9750 10.7333 10.7365 k = 0.1977 0.1141-0.0000 ( 4051 PWs) bands (ev): -8.2234 -8.2233 -7.7798 -7.7779 0.1155 0.2734 1.1797 1.2194 1.3281 1.5232 1.9134 1.9261 2.0116 2.0352 2.1598 2.1890 3.5807 3.6567 3.6929 3.7214 3.7676 3.7818 3.8470 3.8905 3.9339 4.0166 4.3380 4.3460 4.5855 4.6120 4.7548 4.7694 5.1733 5.1906 5.3621 5.4290 7.7938 7.8154 8.3691 8.4715 9.8999 9.9946 10.7056 10.7122 k = 0.2093 0.1208-0.0000 ( 4047 PWs) bands (ev): -8.2071 -8.2070 -7.7721 -7.7701 0.1284 0.3022 1.1268 1.1754 1.2825 1.4889 1.8979 1.9129 2.0052 2.0300 2.1592 2.1893 3.5739 3.6524 3.6920 3.7197 3.7694 3.7844 3.8413 3.8902 3.9356 4.0192 4.3025 4.3126 4.5581 4.5854 4.7101 4.7258 5.1479 5.1666 5.3325 5.4021 7.8600 7.8854 8.3950 8.4907 9.9072 10.0215 10.6763 10.6862 k = 0.2209 0.1276-0.0000 ( 4049 PWs) bands (ev): -8.1903 -8.1901 -7.7643 -7.7623 0.1408 0.3318 1.0724 1.1298 1.2360 1.4548 1.8834 1.9006 1.9992 2.0251 2.1584 2.1893 3.5674 3.6482 3.6914 3.7180 3.7711 3.7869 3.8355 3.8900 3.9376 4.0217 4.2687 4.2810 4.5307 4.5584 4.6665 4.6832 5.1223 5.1419 5.3026 5.3745 7.9218 7.9511 8.4119 8.5003 9.9195 10.0522 10.6485 10.6604 k = 0.2326 0.1343-0.0000 ( 4049 PWs) bands (ev): -8.1730 -8.1728 -7.7565 -7.7544 0.1523 0.3619 1.0170 1.0830 1.1889 1.4214 1.8697 1.8893 1.9936 2.0205 2.1574 2.1889 3.5613 3.6440 3.6913 3.7162 3.7728 3.7892 3.8297 3.8898 3.9400 4.0239 4.2370 4.2516 4.5036 4.5310 4.6243 4.6418 5.0964 5.1165 5.2725 5.3463 7.9789 8.0122 8.4206 8.5021 9.9344 10.0822 10.6246 10.6363 k = 0.2442 0.1410-0.0000 ( 4055 PWs) bands (ev): -8.1553 -8.1551 -7.7487 -7.7466 0.1625 0.3921 0.9616 1.0355 1.1415 1.3892 1.8569 1.8787 1.9883 2.0161 2.1562 2.1882 3.5556 3.6399 3.6915 3.7145 3.7745 3.7913 3.8239 3.8895 3.9428 4.0256 4.2072 4.2244 4.4768 4.5030 4.5838 4.6015 5.0703 5.0902 5.2424 5.3177 8.0309 8.0684 8.4225 8.4977 9.9492 10.1067 10.6075 10.6155 k = 0.2558 0.1477-0.0000 ( 4053 PWs) bands (ev): -8.1372 -8.1370 -7.7411 -7.7389 0.1713 0.4219 0.9068 0.9877 1.0943 1.3590 1.8447 1.8688 1.9832 2.0119 2.1547 2.1872 3.5504 3.6361 3.6922 3.7127 3.7762 3.7932 3.8181 3.8893 3.9459 4.0267 4.1793 4.1996 4.4504 4.4743 4.5453 4.5622 5.0439 5.0632 5.2127 5.2889 8.0778 8.1194 8.4188 8.4889 9.9612 10.1211 10.5998 10.5998 k = 0.2674 0.1544-0.0000 ( 4057 PWs) bands (ev): -8.1189 -8.1186 -7.7337 -7.7314 0.1782 0.4504 0.8537 0.9400 1.0477 1.3311 1.8332 1.8595 1.9782 2.0078 2.1530 2.1857 3.5457 3.6324 3.6932 3.7109 3.7778 3.7949 3.8123 3.8890 3.9494 4.0270 4.1535 4.1775 4.4246 4.4446 4.5090 4.5240 5.0175 5.0354 5.1835 5.2601 8.1191 8.1654 8.4108 8.4773 9.9679 10.1225 10.5909 10.6030 k = 0.2791 0.1611-0.0000 ( 4057 PWs) bands (ev): -8.1004 -8.1001 -7.7264 -7.7242 0.1829 0.4760 0.8038 0.8929 1.0023 1.3061 1.8221 1.8507 1.9735 2.0039 2.1509 2.1839 3.5416 3.6291 3.6947 3.7092 3.7794 3.7965 3.8066 3.8886 3.9533 4.0262 4.1295 4.1583 4.3994 4.4136 4.4755 4.4868 4.9911 5.0070 5.1551 5.2314 8.1547 8.2061 8.3997 8.4643 9.9678 10.1110 10.5900 10.6168 k = 0.2907 0.1678-0.0000 ( 4049 PWs) bands (ev): -8.0817 -8.0814 -7.7195 -7.7172 0.1853 0.4960 0.7596 0.8467 0.9591 1.2843 1.8115 1.8423 1.9689 2.0000 2.1486 2.1816 3.5381 3.6262 3.6964 3.7075 3.7809 3.7978 3.8010 3.8882 3.9575 4.0239 4.1075 4.1423 4.3750 4.3815 4.4447 4.4506 4.9648 4.9781 5.1276 5.2030 8.1843 8.2418 8.3865 8.4512 9.9602 10.0886 10.5978 10.6391 k = 0.3023 0.1745-0.0000 ( 4065 PWs) bands (ev): -8.0631 -8.0627 -7.7129 -7.7106 0.1852 0.5058 0.7248 0.8017 0.9193 1.2661 1.8012 1.8342 1.9644 1.9961 2.1460 2.1789 3.5351 3.6235 3.6984 3.7057 3.7822 3.7951 3.7992 3.8875 3.9619 4.0200 4.0872 4.1295 4.3483 4.3511 4.4154 4.4164 4.9387 4.9489 5.1012 5.1750 8.2079 8.2725 8.3721 8.4391 9.9454 10.0583 10.6143 10.6677 k = 0.3140 0.1813-0.0000 ( 4065 PWs) bands (ev): -8.0445 -8.0441 -7.7067 -7.7044 0.1825 0.5001 0.7026 0.7583 0.8855 1.2517 1.7912 1.8265 1.9600 1.9922 2.1431 2.1759 3.5329 3.6212 3.7008 3.7041 3.7834 3.7898 3.8001 3.8868 3.9668 4.0145 4.0689 4.1202 4.3147 4.3280 4.3814 4.3902 4.9130 4.9196 5.0761 5.1477 8.2253 8.2983 8.3574 8.4290 9.9246 10.0230 10.6387 10.7007 k = 0.3256 0.1880-0.0000 ( 4063 PWs) bands (ev): -8.0261 -8.0256 -7.7010 -7.6987 0.1773 0.4783 0.6900 0.7166 0.8617 1.2411 1.7814 1.8189 1.9557 1.9882 2.1400 2.1724 3.5315 3.6194 3.7025 3.7035 3.7845 3.7846 3.8010 3.8859 3.9718 4.0078 4.0524 4.1137 4.2812 4.3054 4.3487 4.3658 4.8878 4.8904 5.0522 5.1211 8.2367 8.3181 8.3441 8.4213 9.8993 9.9847 10.6700 10.7371 k = 0.3372 0.1947-0.0000 ( 4061 PWs) bands (ev): -8.0079 -8.0074 -7.6957 -7.6934 0.1698 0.4457 0.6769 0.6770 0.8529 1.2342 1.7718 1.8115 1.9515 1.9842 2.1366 2.1685 3.5308 3.6181 3.7011 3.7063 3.7796 3.7853 3.8017 3.8848 3.9768 4.0004 4.0379 4.1093 4.2482 4.2830 4.3180 4.3430 4.8618 4.8631 5.0297 5.0954 8.2425 8.3209 8.3443 8.4163 9.8710 9.9452 10.7071 10.7760 k = 0.3488 0.2014-0.0000 ( 4055 PWs) bands (ev): -7.9901 -7.9896 -7.6910 -7.6887 0.1603 0.4079 0.6394 0.6572 0.8602 1.2308 1.7624 1.8041 1.9475 1.9801 2.1331 2.1644 3.5311 3.6171 3.6996 3.7094 3.7748 3.7859 3.8024 3.8835 3.9816 3.9928 4.0254 4.1063 4.2162 4.2599 4.2902 4.3215 4.8340 4.8392 5.0087 5.0707 8.2437 8.3087 8.3565 8.4136 9.8411 9.9056 10.7488 10.8170 k = 0.3605 0.2081-0.0000 ( 4051 PWs) bands (ev): -7.9728 -7.9722 -7.6868 -7.6846 0.1493 0.3686 0.6042 0.6313 0.8797 1.2304 1.7531 1.7968 1.9437 1.9759 2.1295 2.1599 3.5321 3.6165 3.6983 3.7127 3.7702 3.7862 3.8030 3.8819 3.9853 3.9858 4.0156 4.1040 4.1854 4.2352 4.2665 4.3013 4.8072 4.8162 4.9890 5.0471 8.2416 8.2953 8.3675 8.4125 9.8107 9.8669 10.7943 10.8596 k = 0.3721 0.2148-0.0000 ( 4059 PWs) bands (ev): -7.9560 -7.9555 -7.6832 -7.6811 0.1372 0.3296 0.5714 0.6025 0.9063 1.2326 1.7440 1.7895 1.9401 1.9716 2.1259 2.1552 3.5339 3.6161 3.6970 3.7159 3.7659 3.7862 3.8036 3.8800 3.9793 3.9859 4.0101 4.1014 4.1563 4.2092 4.2468 4.2824 4.7818 4.7941 4.9709 5.0248 8.2373 8.2824 8.3762 8.4121 9.7807 9.8296 10.8423 10.9031 k = 0.3837 0.2215-0.0000 ( 4055 PWs) bands (ev): -7.9400 -7.9394 -7.6801 -7.6781 0.1245 0.2920 0.5413 0.5732 0.9368 1.2367 1.7352 1.7820 1.9367 1.9671 2.1223 2.1503 3.5367 3.6161 3.6959 3.7190 3.7622 3.7860 3.8043 3.8778 3.9738 3.9822 4.0100 4.0981 4.1294 4.1837 4.2304 4.2647 4.7581 4.7732 4.9543 5.0038 8.2320 8.2704 8.3829 8.4120 9.7518 9.7943 10.8915 10.9456 k = 0.3953 0.2283-0.0000 ( 4056 PWs) bands (ev): -7.9247 -7.9241 -7.6777 -7.6758 0.1119 0.2564 0.5138 0.5447 0.9692 1.2419 1.7268 1.7744 1.9337 1.9626 2.1190 2.1453 3.5403 3.6162 3.6950 3.7218 3.7591 3.7856 3.8050 3.8754 3.9693 3.9761 4.0126 4.0925 4.1054 4.1603 4.2165 4.2484 4.7363 4.7535 4.9393 4.9842 8.2263 8.2593 8.3877 8.4117 9.7246 9.7615 10.9392 10.9818 k = 0.4070 0.2350-0.0000 ( 4062 PWs) bands (ev): -7.9105 -7.9099 -7.6758 -7.6740 0.0997 0.2233 0.4892 0.5180 1.0023 1.2477 1.7190 1.7667 1.9310 1.9580 2.1159 2.1403 3.5448 3.6163 3.6942 3.7236 3.7571 3.7849 3.8061 3.8727 3.9655 3.9697 4.0148 4.0833 4.0856 4.1410 4.2046 4.2334 4.7166 4.7350 4.9260 4.9662 8.2208 8.2493 8.3912 8.4112 9.6996 9.7312 10.9768 10.9989 k = 0.4186 0.2417-0.0000 ( 4068 PWs) bands (ev): -7.8973 -7.8967 -7.6744 -7.6727 0.0885 0.1930 0.4674 0.4934 1.0354 1.2530 1.7120 1.7588 1.9286 1.9534 2.1131 2.1354 3.5500 3.6162 3.6936 3.7240 3.7567 3.7840 3.8074 3.8696 3.9626 3.9635 4.0144 4.0694 4.0717 4.1272 4.1948 4.2198 4.6992 4.7181 4.9143 4.9497 8.2158 8.2403 8.3936 8.4102 9.6770 9.7040 10.9912 11.0008 k = 0.4302 0.2484-0.0000 ( 4072 PWs) bands (ev): -7.8854 -7.8848 -7.6735 -7.6720 0.0787 0.1656 0.4485 0.4713 1.0678 1.2572 1.7062 1.7507 1.9268 1.9488 2.1109 2.1306 3.5560 3.6158 3.6933 3.7227 3.7580 3.7831 3.8092 3.8663 3.9575 3.9602 4.0101 4.0521 4.0652 4.1179 4.1868 4.2076 4.6843 4.7027 4.9045 4.9349 8.2115 8.2323 8.3952 8.4090 9.6572 9.6798 10.9927 10.9985 k = 0.4419 0.2551-0.0000 ( 4078 PWs) bands (ev): -7.8749 -7.8744 -7.6729 -7.6716 0.0708 0.1413 0.4328 0.4521 1.0991 1.2595 1.7017 1.7425 1.9254 1.9443 2.1092 2.1261 3.5625 3.6149 3.6933 3.7199 3.7608 3.7821 3.8116 3.8625 3.9520 3.9582 4.0032 4.0340 4.0647 4.1111 4.1803 4.1970 4.6719 4.6890 4.8964 4.9219 8.2081 8.2253 8.3963 8.4075 9.6404 9.6589 10.9911 10.9952 k = 0.4535 0.2618-0.0000 ( 4072 PWs) bands (ev): -7.8659 -7.8655 -7.6726 -7.6715 0.0649 0.1201 0.4201 0.4357 1.1287 1.2590 1.6988 1.7343 1.9247 1.9402 2.1080 2.1219 3.5695 3.6133 3.6937 3.7161 3.7643 3.7811 3.8149 3.8584 3.9472 3.9562 3.9961 4.0172 4.0675 4.1055 4.1755 4.1881 4.6623 4.6771 4.8902 4.9107 8.2055 8.2193 8.3971 8.4060 9.6268 9.6413 10.9890 10.9920 k = 0.4651 0.2685-0.0000 ( 4070 PWs) bands (ev): -7.8588 -7.8584 -7.6726 -7.6717 0.0615 0.1022 0.4107 0.4225 1.1561 1.2553 1.6978 1.7264 1.9245 1.9363 2.1076 2.1182 3.5768 3.6108 3.6946 3.7120 3.7679 3.7800 3.8192 3.8537 3.9434 3.9537 3.9903 4.0032 4.0718 4.1005 4.1720 4.1808 4.6553 4.6672 4.8859 4.9013 8.2039 8.2142 8.3978 8.4044 9.6165 9.6272 10.9870 10.9892 k = 0.4767 0.2752-0.0000 ( 4074 PWs) bands (ev): -7.8535 -7.8532 -7.6725 -7.6720 0.0608 0.0876 0.4045 0.4123 1.1811 1.2480 1.6988 1.7188 1.9249 1.9329 2.1077 2.1149 3.5840 3.6073 3.6960 3.7078 3.7711 3.7788 3.8243 3.8485 3.9413 3.9505 3.9864 3.9929 4.0766 4.0957 4.1697 4.1753 4.6510 4.6593 4.8836 4.8939 8.2033 8.2101 8.3985 8.4028 9.6095 9.6166 10.9856 10.9870 k = 0.4884 0.2820-0.0000 ( 4070 PWs) bands (ev): -7.8502 -7.8501 -7.6725 -7.6722 0.0628 0.0762 0.4015 0.4055 1.2031 1.2368 1.7016 1.7119 1.9260 1.9300 2.1086 2.1122 3.5909 3.6028 3.6980 3.7040 3.7738 3.7775 3.8302 3.8427 3.9413 3.9467 3.9843 3.9868 4.0815 4.0910 4.1688 4.1715 4.6493 4.6536 4.8832 4.8884 8.2036 8.2070 8.3993 8.4015 9.6060 9.6095 10.9848 10.9855 k = 0.5000 0.2887-0.0000 ( 4072 PWs) bands (ev): -7.8491 -7.8491 -7.6724 -7.6724 0.0679 0.0679 0.4018 0.4018 1.2218 1.2218 1.7061 1.7061 1.9277 1.9277 2.1101 2.1101 3.5972 3.5972 3.7007 3.7007 3.7758 3.7758 3.8365 3.8365 3.9433 3.9433 3.9842 3.9842 4.0863 4.0863 4.1694 4.1694 4.6502 4.6502 4.8848 4.8848 8.2048 8.2048 8.4003 8.4003 9.6060 9.6060 10.9848 10.9848 k = 0.5000 0.2887-0.0000 ( 4072 PWs) bands (ev): -7.8491 -7.8491 -7.6724 -7.6724 0.0679 0.0679 0.4018 0.4018 1.2218 1.2218 1.7061 1.7061 1.9277 1.9277 2.1101 2.1101 3.5972 3.5972 3.7007 3.7007 3.7758 3.7758 3.8365 3.8365 3.9433 3.9433 3.9842 3.9842 4.0863 4.0863 4.1694 4.1694 4.6502 4.6502 4.8848 4.8848 8.2048 8.2048 8.4003 8.4003 9.6060 9.6060 10.9848 10.9848 k = 0.4933 0.3002-0.0000 ( 4072 PWs) bands (ev): -7.8488 -7.8488 -7.6724 -7.6723 0.0665 0.0712 0.4008 0.4042 1.2163 1.2277 1.7022 1.7086 1.9211 1.9296 2.1029 2.1145 3.5931 3.6014 3.6932 3.7070 3.7749 3.7772 3.8358 3.8374 3.9404 3.9441 3.9817 3.9871 4.0817 4.0917 4.1674 4.1718 4.6486 4.6497 4.8808 4.8851 8.2025 8.2199 8.4050 8.4072 9.5966 9.6114 10.9745 10.9908 k = 0.4867 0.3118-0.0000 ( 4076 PWs) bands (ev): -7.8479 -7.8478 -7.6724 -7.6723 0.0667 0.0763 0.4009 0.4077 1.2112 1.2341 1.6972 1.7097 1.9099 1.9269 2.0929 2.1161 3.5890 3.6055 3.6847 3.7118 3.7742 3.7791 3.8355 3.8386 3.9359 3.9425 3.9793 3.9907 4.0778 4.0977 4.1660 4.1748 4.6449 4.6468 4.8733 4.8817 8.2128 8.2478 8.4211 8.4255 9.5836 9.6127 10.9613 10.9923 k = 0.4800 0.3233-0.0000 ( 4076 PWs) bands (ev): -7.8464 -7.8463 -7.6724 -7.6721 0.0687 0.0833 0.4023 0.4126 1.2063 1.2412 1.6910 1.7092 1.8942 1.9198 2.0803 2.1151 3.5849 3.6094 3.6756 3.7150 3.7736 3.7816 3.8357 3.8401 3.9302 3.9388 3.9766 3.9953 4.0745 4.1042 4.1649 4.1783 4.6393 4.6417 4.8626 4.8746 8.2353 8.2882 8.4484 8.4549 9.5671 9.6095 10.9470 10.9899 k = 0.4733 0.3349-0.0000 ( 4080 PWs) bands (ev): -7.8443 -7.8442 -7.6724 -7.6720 0.0724 0.0921 0.4047 0.4187 1.2014 1.2489 1.6837 1.7069 1.8743 1.9086 2.0651 2.1115 3.5809 3.6131 3.6659 3.7166 3.7729 3.7845 3.8364 3.8419 3.9238 3.9333 3.9736 4.0006 4.0718 4.1113 4.1641 4.1823 4.6317 4.6341 4.8493 4.8641 8.2693 8.3408 8.4864 8.4946 9.5473 9.6015 10.9340 10.9849 k = 0.4667 0.3464-0.0000 ( 4084 PWs) bands (ev): -7.8417 -7.8415 -7.6723 -7.6719 0.0777 0.1027 0.4083 0.4261 1.1962 1.2573 1.6753 1.7023 1.8509 1.8937 2.0475 2.1054 3.5770 3.6164 3.6560 3.7167 3.7721 3.7876 3.8379 3.8439 3.9171 3.9263 3.9705 4.0066 4.0694 4.1188 4.1634 4.1866 4.6223 4.6241 4.8339 4.8507 8.3138 8.4050 8.5344 8.5437 9.5246 9.5886 10.9244 10.9791 k = 0.4600 0.3580-0.0000 ( 4078 PWs) bands (ev): -7.8384 -7.8382 -7.6723 -7.6718 0.0845 0.1152 0.4129 0.4348 1.1906 1.2665 1.6661 1.6947 1.8248 1.8756 2.0279 2.0970 3.5733 3.6192 3.6460 3.7157 3.7712 3.7902 3.8404 3.8462 3.9104 3.9186 3.9673 4.0132 4.0675 4.1267 4.1629 4.1915 4.6113 4.6117 4.8170 4.8347 8.3677 8.4800 8.5917 8.6012 9.4992 9.5707 10.9205 10.9744 k = 0.4533 0.3695-0.0000 ( 4064 PWs) bands (ev): -7.8347 -7.8344 -7.6723 -7.6717 0.0927 0.1294 0.4185 0.4448 1.1841 1.2763 1.6560 1.6827 1.7975 1.8548 2.0064 2.0866 3.5697 3.6214 3.6360 3.7138 3.7701 3.7921 3.8442 3.8488 3.9042 3.9103 3.9642 4.0203 4.0659 4.1349 4.1624 4.1966 4.5970 4.5987 4.7991 4.8166 8.4294 8.5649 8.6575 8.6656 9.4718 9.5481 10.9239 10.9727 k = 0.4467 0.3811-0.0000 ( 4052 PWs) bands (ev): -7.8304 -7.8300 -7.6723 -7.6717 0.1023 0.1454 0.4250 0.4561 1.1764 1.2867 1.6451 1.6648 1.7711 1.8320 1.9835 2.0743 3.5661 3.6226 3.6263 3.7115 3.7689 3.7930 3.8488 3.8515 3.8989 3.9017 3.9612 4.0278 4.0644 4.1435 4.1618 4.2021 4.5802 4.5848 4.7804 4.7966 8.4972 8.6588 8.7310 8.7353 9.4430 9.5214 10.9359 10.9752 k = 0.4400 0.3926-0.0000 ( 4046 PWs) bands (ev): -7.8256 -7.8252 -7.6725 -7.6717 0.1130 0.1631 0.4323 0.4687 1.1672 1.2976 1.6337 1.6394 1.7473 1.8078 1.9596 2.0603 3.5626 3.6170 3.6227 3.7092 3.7674 3.7929 3.8535 3.8543 3.8931 3.8952 3.9584 4.0356 4.0631 4.1524 4.1612 4.2078 4.5617 4.5697 4.7613 4.7753 8.5692 8.7603 8.8084 8.8114 9.4140 9.4913 10.9573 10.9832 k = 0.4333 0.4041-0.0000 ( 4050 PWs) bands (ev): -7.8204 -7.8199 -7.6727 -7.6719 0.1247 0.1824 0.4404 0.4825 1.1559 1.3088 1.6065 1.6217 1.7266 1.7831 1.9352 2.0449 3.5592 3.6081 3.6215 3.7070 3.7656 3.7921 3.8569 3.8570 3.8848 3.8944 3.9557 4.0437 4.0620 4.1602 4.1620 4.2138 4.5418 4.5537 4.7419 4.7529 8.6432 8.8670 8.8832 8.8974 9.3868 9.4593 10.9886 10.9973 k = 0.4267 0.4157-0.0000 ( 4050 PWs) bands (ev): -7.8147 -7.8142 -7.6731 -7.6722 0.1372 0.2033 0.4491 0.4976 1.1422 1.3198 1.5682 1.6094 1.7077 1.7588 1.9109 2.0284 3.5558 3.5998 3.6190 3.7055 3.7637 3.7908 3.8576 3.8591 3.8775 3.8977 3.9532 4.0521 4.0610 4.1596 4.1715 4.2202 4.5212 4.5371 4.7222 4.7297 8.7170 8.9510 8.9823 8.9874 9.3645 9.4273 11.0180 11.0296 k = 0.4200 0.4272-0.0000 ( 4050 PWs) bands (ev): -7.8086 -7.8081 -7.6737 -7.6727 0.1504 0.2256 0.4584 0.5140 1.1257 1.3298 1.5271 1.5966 1.6890 1.7359 1.8873 2.0109 3.5524 3.5923 3.6153 3.7046 3.7616 3.7892 3.8556 3.8588 3.8730 3.9047 3.9510 4.0601 4.0605 4.1589 4.1817 4.2270 4.5002 4.5202 4.7022 4.7059 8.7885 9.0127 9.0782 9.0965 9.3532 9.3988 11.0453 11.0800 k = 0.4133 0.4388-0.0000 ( 4058 PWs) bands (ev): -7.8022 -7.8016 -7.6745 -7.6735 0.1639 0.2492 0.4681 0.5316 1.1062 1.3366 1.4868 1.5832 1.6696 1.7154 1.8649 1.9927 3.5491 3.5855 3.6104 3.7045 3.7594 3.7876 3.8520 3.8543 3.8730 3.9142 3.9489 4.0594 4.0686 4.1583 4.1923 4.2342 4.4794 4.5032 4.6815 4.6816 8.8554 9.0558 9.1621 9.2094 9.3631 9.3816 11.0789 11.1391 k = 0.4067 0.4503-0.0000 ( 4058 PWs) bands (ev): -7.7955 -7.7948 -7.6755 -7.6745 0.1776 0.2739 0.4783 0.5506 1.0835 1.3349 1.4536 1.5691 1.6489 1.6983 1.8441 1.9738 3.5460 3.5794 3.6047 3.7050 3.7570 3.7860 3.8476 3.8479 3.8756 3.9250 3.9471 4.0588 4.0764 4.1581 4.2034 4.2420 4.4592 4.4866 4.6567 4.6606 8.9147 9.0739 9.2208 9.3122 9.3946 9.4064 11.1181 11.2054 k = 0.4000 0.4619-0.0000 ( 4064 PWs) bands (ev): -7.7885 -7.7878 -7.6768 -7.6757 0.1911 0.2995 0.4889 0.5708 1.0579 1.3163 1.4367 1.5541 1.6270 1.6855 1.8249 1.9545 3.5430 3.5742 3.5985 3.7060 3.7545 3.7846 3.8412 3.8429 3.8789 3.9358 3.9462 4.0584 4.0833 4.1586 4.2151 4.2503 4.4399 4.4706 4.6315 4.6390 8.9629 9.0706 9.2414 9.3945 9.4519 9.4863 11.1624 11.2769 k = 0.3933 0.4734-0.0000 ( 4065 PWs) bands (ev): -7.7812 -7.7805 -7.6785 -7.6773 0.2042 0.3254 0.5000 0.5924 1.0295 1.2808 1.4365 1.5384 1.6042 1.6771 1.8075 1.9347 3.5403 3.5696 3.5920 3.7074 3.7519 3.7835 3.8348 3.8379 3.8825 3.9402 3.9526 4.0580 4.0889 4.1600 4.2273 4.2592 4.4219 4.4555 4.6060 4.6167 8.9953 9.0554 9.2484 9.4641 9.5311 9.5824 11.2119 11.3491 k = 0.3867 0.4850-0.0000 ( 4065 PWs) bands (ev): -7.7739 -7.7730 -7.6805 -7.6793 0.2165 0.3512 0.5118 0.6152 0.9988 1.2368 1.4452 1.5226 1.5812 1.6733 1.7917 1.9147 3.5380 3.5656 3.5854 3.7091 3.7492 3.7826 3.8287 3.8329 3.8863 3.9390 3.9649 4.0578 4.0928 4.1625 4.2402 4.2688 4.4053 4.4417 4.5803 4.5938 9.0092 9.0350 9.2620 9.5296 9.6123 9.6755 11.2677 11.4178 k = 0.3800 0.4965-0.0000 ( 4059 PWs) bands (ev): -7.7663 -7.7654 -7.6829 -7.6817 0.2278 0.3761 0.5248 0.6391 0.9666 1.1897 1.4576 1.5073 1.5585 1.6733 1.7775 1.8943 3.5363 3.5621 3.5790 3.7110 3.7465 3.7821 3.8232 3.8279 3.8902 3.9371 3.9781 4.0576 4.0947 4.1663 4.2538 4.2790 4.3905 4.4295 4.5545 4.5704 9.0074 9.0134 9.2851 9.5916 9.6876 9.7577 11.3325 11.4748 k = 0.3733 0.5081-0.0000 ( 4055 PWs) bands (ev): -7.7588 -7.7578 -7.6858 -7.6846 0.2378 0.3991 0.5398 0.6638 0.9336 1.1420 1.4712 1.4933 1.5370 1.6768 1.7649 1.8737 3.5352 3.5590 3.5729 3.7131 3.7438 3.7820 3.8182 3.8229 3.8942 3.9348 3.9916 4.0575 4.0947 4.1710 4.2679 4.2899 4.3777 4.4193 4.5286 4.5464 8.9926 8.9964 9.3132 9.6494 9.7533 9.8251 11.4084 11.5370 k = 0.3667 0.5196-0.0000 ( 4051 PWs) bands (ev): -7.7512 -7.7501 -7.6892 -7.6879 0.2464 0.4189 0.5574 0.6886 0.9013 1.0949 1.4811 1.4850 1.5173 1.6832 1.7539 1.8528 3.5347 3.5563 3.5671 3.7153 3.7410 3.7824 3.8138 3.8181 3.8981 3.9323 4.0050 4.0574 4.0929 4.1760 4.2826 4.3013 4.3670 4.4113 4.5030 4.5220 8.9738 8.9815 9.3416 9.7023 9.8078 9.8757 11.4957 11.6017 k = 0.3600 0.5312-0.0000 ( 4047 PWs) bands (ev): -7.7436 -7.7425 -7.6931 -7.6918 0.2533 0.4347 0.5784 0.7115 0.8719 1.0491 1.4713 1.4969 1.5010 1.6921 1.7449 1.8316 3.5351 3.5538 3.5617 3.7176 3.7382 3.7832 3.8101 3.8136 3.9021 3.9296 4.0181 4.0574 4.0897 4.1807 4.2978 4.3132 4.3588 4.4059 4.4778 4.4974 8.9579 8.9663 9.3673 9.7496 9.8505 9.9094 11.5915 11.6660 k = 0.3533 0.5427-0.0000 ( 4051 PWs) bands (ev): -7.7362 -7.7350 -7.6975 -7.6963 0.2586 0.4459 0.6028 0.7278 0.8509 1.0053 1.4641 1.4850 1.5095 1.7029 1.7384 1.8101 3.5363 3.5516 3.5568 3.7200 3.7355 3.7845 3.8070 3.8093 3.9059 3.9267 4.0306 4.0572 4.0851 4.1846 4.3133 4.3249 4.3535 4.4034 4.4535 4.4730 8.9454 8.9528 9.3886 9.7910 9.8819 9.9273 11.6849 11.7313 k = 0.3467 0.5543-0.0000 ( 4053 PWs) bands (ev): -7.7289 -7.7276 -7.7026 -7.7013 0.2622 0.4531 0.6298 0.7285 0.8476 0.9640 1.4599 1.4735 1.5182 1.7155 1.7352 1.7884 3.5383 3.5496 3.5525 3.7224 3.7328 3.7861 3.8046 3.8056 3.9097 3.9236 4.0422 4.0572 4.0794 4.1874 4.3283 4.3350 4.3522 4.4039 4.4310 4.4495 8.9366 8.9420 9.4044 9.8255 9.9033 9.9320 11.7491 11.8096 k = 0.3400 0.5658-0.0000 ( 4057 PWs) bands (ev): -7.7219 -7.7204 -7.7082 -7.7071 0.2642 0.4568 0.6582 0.7118 0.8641 0.9259 1.4586 1.4653 1.5236 1.7293 1.7357 1.7664 3.5414 3.5476 3.5486 3.7249 3.7301 3.7878 3.8028 3.8029 3.9134 3.9203 4.0512 4.0585 4.0727 4.1890 4.3408 4.3410 4.3564 4.4072 4.4129 4.4284 8.9318 8.9346 9.4141 9.8513 9.9160 9.9273 11.7827 11.8830 k = 0.3333 0.5774-0.0000 ( 4059 PWs) bands (ev): -7.7166 -7.7139 -7.7130 -7.7130 0.2648 0.4579 0.6864 0.6864 0.8920 0.8920 1.4604 1.4604 1.5254 1.7405 1.7405 1.7480 3.5454 3.5454 3.5460 3.7274 3.7274 3.7886 3.8019 3.8019 3.9169 3.9169 4.0535 4.0650 4.0650 4.1895 4.3446 4.3446 4.3601 4.4043 4.4144 4.4144 8.9311 8.9311 9.4173 9.8623 9.9214 9.9214 11.7935 11.9270 k = 0.3333 0.5774-0.0000 ( 4059 PWs) bands (ev): -7.7166 -7.7139 -7.7130 -7.7130 0.2648 0.4579 0.6864 0.6864 0.8920 0.8920 1.4604 1.4604 1.5254 1.7405 1.7405 1.7480 3.5454 3.5454 3.5460 3.7274 3.7274 3.7886 3.8019 3.8019 3.9169 3.9169 4.0535 4.0650 4.0650 4.1895 4.3446 4.3446 4.3601 4.4043 4.4144 4.4144 8.9311 8.9311 9.4173 9.8623 9.9214 9.9214 11.7935 11.9270 k = 0.3265 0.5656-0.0000 ( 4051 PWs) bands (ev): -7.7223 -7.7207 -7.7079 -7.7067 0.2643 0.4570 0.6579 0.7121 0.8639 0.9261 1.4588 1.4652 1.5237 1.7200 1.7496 1.7617 3.5427 3.5442 3.5509 3.7248 3.7301 3.7877 3.8018 3.8040 3.9134 3.9204 4.0528 4.0563 4.0732 4.1891 4.3348 4.3444 4.3579 4.4118 4.4144 4.4238 8.9318 8.9348 9.4140 9.8499 9.9208 9.9244 11.7834 11.8884 k = 0.3197 0.5538-0.0000 ( 4059 PWs) bands (ev): -7.7302 -7.7287 -7.7018 -7.7004 0.2627 0.4549 0.6295 0.7295 0.8469 0.9633 1.4603 1.4728 1.5192 1.6967 1.7625 1.7789 3.5406 3.5425 3.5574 3.7223 3.7329 3.7857 3.8024 3.8085 3.9097 3.9236 4.0467 4.0513 4.0800 4.1882 4.3178 4.3299 4.3636 4.4257 4.4284 4.4357 8.9370 8.9431 9.4040 9.8202 9.9150 9.9316 11.7564 11.8355 k = 0.3129 0.5420-0.0000 ( 4061 PWs) bands (ev): -7.7389 -7.7375 -7.6959 -7.6944 0.2606 0.4521 0.6025 0.7320 0.8469 1.0024 1.4647 1.4830 1.5132 1.6731 1.7783 1.7968 3.5391 3.5410 3.5651 3.7198 3.7357 3.7834 3.8037 3.8144 3.9062 3.9267 4.0363 4.0493 4.0854 4.1871 4.2992 4.3103 4.3749 4.4418 4.4485 4.4501 8.9467 8.9559 9.3879 9.7816 9.9048 9.9361 11.7153 11.7745 k = 0.3061 0.5302-0.0000 ( 4053 PWs) bands (ev): -7.7484 -7.7471 -7.6906 -7.6890 0.2580 0.4493 0.5776 0.7214 0.8614 1.0428 1.4712 1.4955 1.5073 1.6495 1.7964 1.8152 3.5382 3.5396 3.5741 3.7174 3.7386 3.7812 3.8059 3.8216 3.9029 3.9296 4.0253 4.0469 4.0891 4.1862 4.2809 4.2908 4.3895 4.4600 4.4653 4.4717 8.9610 8.9734 9.3662 9.7375 9.8906 9.9359 11.6554 11.7051 k = 0.2993 0.5184-0.0000 ( 4059 PWs) bands (ev): -7.7587 -7.7574 -7.6857 -7.6840 0.2554 0.4470 0.5553 0.7057 0.8815 1.0840 1.4779 1.5042 1.5097 1.6262 1.8160 1.8339 3.5379 3.5383 3.5843 3.7151 3.7414 3.7792 3.8085 3.8296 3.9001 3.9322 4.0138 4.0439 4.0909 4.1858 4.2635 4.2729 4.4069 4.4796 4.4827 4.4957 8.9798 8.9953 9.3395 9.6893 9.8726 9.9304 11.5692 11.6245 k = 0.2925 0.5067-0.0000 ( 4049 PWs) bands (ev): -7.7698 -7.7686 -7.6814 -7.6796 0.2528 0.4457 0.5360 0.6899 0.9014 1.1256 1.4814 1.5081 1.5248 1.6040 1.8367 1.8528 3.5371 3.5382 3.5958 3.7129 3.7444 3.7776 3.8118 3.8379 3.8983 3.9347 4.0024 4.0405 4.0908 4.1861 4.2472 4.2575 4.4267 4.5004 4.5014 4.5209 9.0031 9.0217 9.3086 9.6383 9.8512 9.9196 11.4655 11.5314 k = 0.2857 0.4949-0.0000 ( 4049 PWs) bands (ev): -7.7817 -7.7805 -7.6777 -7.6759 0.2504 0.4458 0.5200 0.6758 0.9183 1.1672 1.4825 1.5191 1.5380 1.5856 1.8581 1.8717 3.5360 3.5389 3.6087 3.7106 3.7472 3.7764 3.8154 3.8459 3.8985 3.9369 3.9913 4.0366 4.0886 4.1871 4.2323 4.2453 4.4488 4.5212 4.5220 4.5473 9.0305 9.0525 9.2743 9.5851 9.8264 9.9038 11.3552 11.4291 k = 0.2789 0.4831-0.0000 ( 4049 PWs) bands (ev): -7.7944 -7.7932 -7.6747 -7.6727 0.2483 0.4478 0.5077 0.6644 0.9304 1.2084 1.4851 1.5340 1.5386 1.5816 1.8797 1.8905 3.5350 3.5402 3.6228 3.7084 3.7499 3.7757 3.8191 3.8523 3.9018 3.9391 3.9810 4.0322 4.0844 4.1888 4.2190 4.2367 4.4729 4.5421 4.5443 4.5746 9.0616 9.0876 9.2377 9.5302 9.7984 9.8834 11.2432 11.3220 k = 0.2721 0.4713-0.0000 ( 4049 PWs) bands (ev): -7.8078 -7.8067 -7.6723 -7.6703 0.2466 0.4519 0.4992 0.6560 0.9366 1.2485 1.4913 1.5240 1.5510 1.5952 1.9015 1.9092 3.5341 3.5419 3.6381 3.7063 3.7524 3.7754 3.8226 3.8557 3.9098 3.9411 3.9723 4.0274 4.0786 4.1900 4.2084 4.2318 4.4988 4.5639 4.5675 4.6028 9.0943 9.1269 9.2012 9.4741 9.7674 9.8587 11.1315 11.2133 k = 0.2653 0.4595-0.0000 ( 4051 PWs) bands (ev): -7.8220 -7.8209 -7.6705 -7.6685 0.2452 0.4584 0.4948 0.6510 0.9366 1.2864 1.5018 1.5067 1.5694 1.6144 1.9231 1.9275 3.5334 3.5440 3.6546 3.7042 3.7546 3.7757 3.8256 3.8564 3.9222 3.9427 3.9662 4.0221 4.0720 4.1868 4.2046 4.2303 4.5263 4.5865 4.5913 4.6320 9.1160 9.1700 9.1778 9.4172 9.7336 9.8304 11.0212 11.1048 k = 0.2585 0.4477-0.0000 ( 4053 PWs) bands (ev): -7.8369 -7.8359 -7.6695 -7.6674 0.2441 0.4674 0.4947 0.6493 0.9302 1.3203 1.4922 1.5166 1.5888 1.6353 1.9444 1.9455 3.5328 3.5466 3.6716 3.7024 3.7564 3.7764 3.8278 3.8554 3.9381 3.9428 3.9643 4.0165 4.0653 4.1784 4.2082 4.2319 4.5552 4.6099 4.6159 4.6620 9.0943 9.2001 9.2165 9.3601 9.6974 9.7989 10.9130 10.9976 k = 0.2517 0.4360-0.0000 ( 4055 PWs) bands (ev): -7.8524 -7.8515 -7.6692 -7.6670 0.2432 0.4792 0.4988 0.6512 0.9181 1.3466 1.4850 1.5349 1.6091 1.6569 1.9630 1.9652 3.5324 3.5495 3.6879 3.7019 3.7579 3.7776 3.8294 3.8536 3.9413 3.9567 3.9674 4.0106 4.0593 4.1693 4.2149 4.2360 4.5854 4.6340 4.6411 4.6929 9.0533 9.2440 9.2617 9.3073 9.6592 9.7648 10.8075 10.8925 k = 0.2449 0.4242-0.0000 ( 4059 PWs) bands (ev): -7.8686 -7.8677 -7.6696 -7.6674 0.2425 0.4938 0.5073 0.6567 0.9009 1.3604 1.4902 1.5562 1.6300 1.6788 1.9799 1.9853 3.5322 3.5528 3.6944 3.7111 3.7589 3.7789 3.8307 3.8513 3.9394 3.9745 3.9769 4.0051 4.0547 4.1607 4.2235 4.2424 4.6167 4.6588 4.6669 4.7246 9.0082 9.2368 9.2940 9.3275 9.6196 9.7287 10.7051 10.7901 k = 0.2381 0.4124-0.0000 ( 4065 PWs) bands (ev): -7.8854 -7.8846 -7.6707 -7.6684 0.2419 0.5113 0.5200 0.6656 0.8794 1.3610 1.5088 1.5794 1.6514 1.7008 1.9962 2.0048 3.5322 3.5564 3.6932 3.7269 3.7597 3.7804 3.8327 3.8488 3.9380 3.9849 3.9912 4.0072 4.0519 4.1528 4.2337 4.2508 4.6491 4.6841 4.6934 4.7570 8.9613 9.1791 9.3469 9.3826 9.5796 9.6912 10.6063 10.6908 k = 0.2313 0.4006-0.0000 ( 4057 PWs) bands (ev): -7.9028 -7.9020 -7.6725 -7.6702 0.2414 0.5317 0.5368 0.6780 0.8546 1.3538 1.5356 1.6036 1.6734 1.7225 2.0118 2.0234 3.5325 3.5603 3.6912 3.7413 3.7603 3.7819 3.8370 3.8463 3.9377 3.9884 3.9979 4.0281 4.0519 4.1460 4.2455 4.2610 4.6823 4.7100 4.7206 4.7903 8.9132 9.1195 9.3984 9.4405 9.5430 9.6541 10.5113 10.5950 k = 0.2245 0.3888-0.0000 ( 4065 PWs) bands (ev): -7.9206 -7.9199 -7.6750 -7.6727 0.2408 0.5549 0.5576 0.6937 0.8272 1.3436 1.5658 1.6281 1.6958 1.7439 2.0266 2.0411 3.5329 3.5644 3.6888 3.7520 3.7604 3.7834 3.8437 3.8444 3.9386 3.9829 4.0132 4.0465 4.0610 4.1404 4.2588 4.2729 4.7161 4.7364 4.7487 4.8242 8.8641 9.0590 9.4299 9.4943 9.5284 9.6229 10.4207 10.5032 k = 0.2177 0.3770-0.0000 ( 4071 PWs) bands (ev): -7.9389 -7.9382 -7.6782 -7.6758 0.2401 0.5807 0.5820 0.7122 0.7985 1.3335 1.5968 1.6522 1.7187 1.7649 2.0406 2.0578 3.5336 3.5687 3.6865 3.7584 3.7602 3.7849 3.8411 3.8551 3.9416 3.9773 4.0302 4.0525 4.0868 4.1365 4.2738 4.2867 4.7500 4.7631 4.7779 4.8588 8.8141 8.9977 9.4115 9.5180 9.5654 9.6235 10.3348 10.4157 k = 0.2109 0.3653-0.0000 ( 4075 PWs) bands (ev): -7.9575 -7.9569 -7.6820 -7.6796 0.2390 0.6086 0.6100 0.7311 0.7717 1.3248 1.6273 1.6753 1.7418 1.7853 2.0538 2.0735 3.5347 3.5732 3.6841 3.7598 3.7613 3.7867 3.8384 3.8671 3.9475 3.9722 4.0479 4.0585 4.1165 4.1353 4.2906 4.3022 4.7835 4.7902 4.8085 4.8939 8.7632 8.9354 9.3704 9.4937 9.6266 9.6735 10.2540 10.3329 k = 0.2041 0.3535-0.0000 ( 4065 PWs) bands (ev): -7.9764 -7.9759 -7.6864 -7.6839 0.2373 0.6370 0.6412 0.7287 0.7703 1.3184 1.6568 1.6974 1.7652 1.8050 2.0662 2.0881 3.5360 3.5779 3.6820 3.7591 3.7620 3.7887 3.8356 3.8777 3.9574 3.9675 4.0648 4.0665 4.1387 4.1480 4.3093 4.3199 4.8160 4.8176 4.8413 4.9297 8.7111 8.8720 9.3233 9.4532 9.6948 9.7409 10.1787 10.2554 k = 0.1973 0.3417-0.0000 ( 4065 PWs) bands (ev): -7.9956 -7.9951 -7.6913 -7.6889 0.2350 0.6566 0.6754 0.7130 0.7955 1.3148 1.6850 1.7182 1.7885 1.8241 2.0776 2.1015 3.5377 3.5828 3.6801 3.7581 3.7614 3.7910 3.8327 3.8853 3.9631 3.9713 4.0767 4.0784 4.1491 4.1804 4.3299 4.3397 4.8452 4.8471 4.8762 4.9658 8.6577 8.8073 9.2735 9.4079 9.7664 9.8138 10.1093 10.1835 k = 0.1905 0.3299-0.0000 ( 4065 PWs) bands (ev): -8.0150 -8.0145 -7.6968 -7.6944 0.2317 0.6438 0.7124 0.7288 0.8265 1.3146 1.7116 1.7379 1.8114 1.8423 2.0881 2.1138 3.5396 3.5878 3.6784 3.7568 3.7601 3.7937 3.8297 3.8899 3.9591 3.9875 4.0882 4.0891 4.1677 4.2134 4.3526 4.3620 4.8729 4.8772 4.9127 5.0024 8.6029 8.7411 9.2219 9.3599 9.8396 9.8896 10.0462 10.1183 k = 0.1837 0.3181-0.0000 ( 4075 PWs) bands (ev): -8.0345 -8.0340 -7.7028 -7.7004 0.2273 0.6136 0.7518 0.7633 0.8608 1.3178 1.7366 1.7564 1.8337 1.8598 2.0978 2.1249 3.5419 3.5928 3.6769 3.7555 3.7585 3.7965 3.8267 3.8925 3.9553 4.0034 4.0969 4.1036 4.1927 4.2465 4.3775 4.3870 4.9007 4.9066 4.9503 5.0392 8.5464 8.6733 9.1687 9.3099 9.9114 9.9665 9.9903 10.0622 k = 0.1769 0.3063-0.0000 ( 4083 PWs) bands (ev): -8.0540 -8.0536 -7.7093 -7.7069 0.2217 0.5799 0.7934 0.8030 0.8977 1.3248 1.7601 1.7741 1.8551 1.8765 2.1065 2.1349 3.5445 3.5980 3.6759 3.7540 3.7570 3.7995 3.8238 3.8937 3.9518 4.0165 4.1081 4.1203 4.2218 4.2793 4.4050 4.4150 4.9284 4.9356 4.9886 5.0761 8.4881 8.6036 9.1141 9.2580 9.9396 9.9611 10.0355 10.0458 k = 0.1701 0.2946-0.0000 ( 4069 PWs) bands (ev): -8.0735 -8.0731 -7.7161 -7.7137 0.2148 0.5451 0.8369 0.8455 0.9370 1.3356 1.7820 1.7911 1.8756 1.8924 2.1144 2.1438 3.5476 3.6033 3.6754 3.7527 3.7556 3.8026 3.8215 3.8943 3.9486 4.0252 4.1239 4.1390 4.2534 4.3117 4.4351 4.4462 4.9561 4.9644 5.0273 5.1132 8.4276 8.5320 9.0580 9.2041 9.8970 9.9400 10.0866 10.1242 k = 0.1633 0.2828-0.0000 ( 4065 PWs) bands (ev): -8.0928 -8.0925 -7.7232 -7.7209 0.2066 0.5102 0.8820 0.8898 0.9783 1.3500 1.8026 1.8074 1.8951 1.9074 2.1215 2.1516 3.5510 3.6086 3.6752 3.7514 3.7542 3.8049 3.8200 3.8944 3.9457 4.0297 4.1444 4.1596 4.2864 4.3433 4.4678 4.4804 4.9836 4.9928 5.0662 5.1502 8.3648 8.4584 9.0003 9.1480 9.8615 9.9037 10.1593 10.2018 k = 0.1565 0.2710-0.0000 ( 4053 PWs) bands (ev): -8.1120 -8.1117 -7.7307 -7.7284 0.1971 0.4754 0.9282 0.9356 1.0214 1.3680 1.8219 1.8233 1.9134 1.9216 2.1278 2.1585 3.5548 3.6140 3.6756 3.7503 3.7530 3.8057 3.8203 3.8944 3.9431 4.0311 4.1685 4.1821 4.3202 4.3744 4.5032 4.5174 5.0109 5.0209 5.1051 5.1871 8.2996 8.3828 8.9408 9.0896 9.8331 9.8716 10.2335 10.2775 k = 0.1497 0.2592-0.0000 ( 4051 PWs) bands (ev): -8.1309 -8.1307 -7.7383 -7.7361 0.1864 0.4411 0.9754 0.9822 1.0660 1.3892 1.8388 1.8401 1.9306 1.9351 2.1334 2.1643 3.5590 3.6194 3.6764 3.7492 3.7518 3.8046 3.8228 3.8941 3.9406 4.0306 4.1952 4.2065 4.3544 4.4050 4.5412 4.5567 5.0378 5.0485 5.1438 5.2235 8.2319 8.3051 8.8795 9.0287 9.8120 9.8459 10.3061 10.3502 k = 0.1429 0.2474-0.0000 ( 4045 PWs) bands (ev): -8.1496 -8.1494 -7.7461 -7.7440 0.1747 0.4074 1.0230 1.0293 1.1118 1.4133 1.8542 1.8573 1.9468 1.9479 2.1382 2.1692 3.5635 3.6249 3.6776 3.7483 3.7507 3.8022 3.8267 3.8938 3.9384 4.0290 4.2239 4.2327 4.3888 4.4356 4.5814 4.5978 5.0645 5.0758 5.1821 5.2595 8.1617 8.2255 8.8160 8.9651 9.7980 9.8272 10.3754 10.4184 k = 0.1361 0.2357-0.0000 ( 4049 PWs) bands (ev): -8.1678 -8.1676 -7.7541 -7.7519 0.1620 0.3744 1.0706 1.0764 1.1585 1.4398 1.8696 1.8739 1.9600 1.9619 2.1424 2.1732 3.5684 3.6303 3.6792 3.7475 3.7497 3.7993 3.8312 3.8935 3.9365 4.0267 4.2540 4.2607 4.4232 4.4662 4.6237 4.6403 5.0907 5.1025 5.2198 5.2948 8.0890 8.1439 8.7503 8.8986 9.7911 9.8156 10.4400 10.4809 k = 0.1293 0.2239-0.0000 ( 4049 PWs) bands (ev): -8.1856 -8.1854 -7.7620 -7.7600 0.1487 0.3422 1.1179 1.1230 1.2059 1.4684 1.8851 1.8900 1.9716 1.9760 2.1460 2.1764 3.5737 3.6357 3.6812 3.7468 3.7488 3.7962 3.8362 3.8932 3.9348 4.0241 4.2855 4.2904 4.4577 4.4970 4.6676 4.6839 5.1166 5.1288 5.2569 5.3292 8.0139 8.0606 8.6823 8.8290 9.7911 9.8112 10.4982 10.5360 k = 0.1224 0.2121-0.0000 ( 4047 PWs) bands (ev): -8.2029 -8.2027 -7.7700 -7.7680 0.1349 0.3111 1.1645 1.1686 1.2537 1.4984 1.9010 1.9058 1.9828 1.9894 2.1490 2.1789 3.5792 3.6411 3.6835 3.7463 3.7479 3.7929 3.8412 3.8930 3.9333 4.0212 4.3184 4.3221 4.4923 4.5282 4.7127 4.7282 5.1422 5.1545 5.2931 5.3627 7.9365 7.9756 8.6118 8.7564 9.7978 9.8138 10.5486 10.5826 k = 0.1156 0.2003-0.0000 ( 4043 PWs) bands (ev): -8.2196 -8.2195 -7.7779 -7.7760 0.1209 0.2810 1.2097 1.2128 1.3014 1.5294 1.9172 1.9215 1.9937 2.0019 2.1515 2.1808 3.5852 3.6464 3.6861 3.7458 3.7470 3.7896 3.8465 3.8928 3.9322 4.0181 4.3525 4.3555 4.5267 4.5595 4.7588 4.7730 5.1675 5.1796 5.3284 5.3951 7.8569 7.8891 8.5389 8.6807 9.8111 9.8233 10.5900 10.6195 k = 0.1088 0.1885-0.0000 ( 4041 PWs) bands (ev): -8.2357 -8.2356 -7.7857 -7.7838 0.1067 0.2521 1.2532 1.2550 1.3488 1.5607 1.9341 1.9373 2.0044 2.0139 2.1536 2.1820 3.5914 3.6517 3.6889 3.7453 3.7461 3.7862 3.8518 3.8927 3.9312 4.0150 4.3879 4.3906 4.5611 4.5910 4.8054 4.8182 5.1925 5.2042 5.3624 5.4261 7.7754 7.8013 8.4637 8.6021 9.8305 9.8393 10.6212 10.6459 k = 0.1020 0.1767-0.0000 ( 4039 PWs) bands (ev): -8.2510 -8.2510 -7.7932 -7.7915 0.0927 0.2244 1.2946 1.2949 1.3955 1.5918 1.9515 1.9534 2.0151 2.0254 2.1554 2.1827 3.5979 3.6568 3.6919 3.7450 3.7453 3.7827 3.8571 3.8927 3.9306 4.0119 4.4243 4.4274 4.5952 4.6224 4.8523 4.8636 5.2175 5.2283 5.3952 5.4557 7.6921 7.7123 8.3865 8.5207 9.8558 9.8616 10.6416 10.6618 k = 0.0952 0.1650-0.0000 ( 4043 PWs) bands (ev): -8.2657 -8.2656 -7.8006 -7.7990 0.0790 0.1980 1.3321 1.3335 1.4409 1.6220 1.9696 1.9699 2.0260 2.0364 2.1568 2.1830 3.6046 3.6618 3.6950 3.7444 3.7446 3.7791 3.8623 3.8927 3.9302 4.0087 4.4618 4.4657 4.6290 4.6534 4.8991 4.9091 5.2427 5.2521 5.4265 5.4836 7.6072 7.6223 8.3075 8.4370 9.8867 9.8898 10.6512 10.6670 k = 0.0884 0.1532-0.0000 ( 4043 PWs) bands (ev): -8.2795 -8.2795 -7.8077 -7.8062 0.0657 0.1731 1.3664 1.3694 1.4848 1.6510 1.9868 1.9882 2.0372 2.0472 2.1579 2.1829 3.6116 3.6667 3.6983 3.7434 3.7442 3.7754 3.8673 3.8928 3.9301 4.0055 4.5003 4.5054 4.6622 4.6838 4.9456 4.9546 5.2683 5.2759 5.4563 5.5099 7.5212 7.5317 8.2273 8.3514 9.9225 9.9232 10.6505 10.6623 k = 0.0816 0.1414-0.0000 ( 4051 PWs) bands (ev): -8.2926 -8.2925 -7.8144 -7.8130 0.0531 0.1495 1.3977 1.4022 1.5266 1.6781 2.0041 2.0073 2.0489 2.0579 2.1588 2.1824 3.6187 3.6714 3.7016 3.7425 3.7438 3.7717 3.8721 3.8930 3.9302 4.0022 4.5394 4.5461 4.6945 4.7134 4.9910 4.9996 5.2949 5.2998 5.4845 5.5343 7.4342 7.4407 8.1465 8.2647 9.9613 9.9628 10.6408 10.6489 k = 0.0748 0.1296-0.0000 ( 4059 PWs) bands (ev): -8.3047 -8.3047 -7.8208 -7.8195 0.0412 0.1274 1.4258 1.4316 1.5660 1.7029 2.0215 2.0266 2.0611 2.0684 2.1595 2.1817 3.6259 3.6759 3.7048 3.7414 3.7433 3.7679 3.8765 3.8932 3.9308 3.9989 4.5788 4.5873 4.7259 4.7418 5.0349 5.0437 5.3231 5.3246 5.5109 5.5568 7.3468 7.3496 8.0659 8.1774 10.0034 10.0069 10.6239 10.6287 k = 0.0680 0.1178-0.0000 ( 4049 PWs) bands (ev): -8.3159 -8.3159 -7.8268 -7.8256 0.0303 0.1068 1.4508 1.4577 1.6027 1.7251 2.0390 2.0459 2.0739 2.0791 2.1601 2.1808 3.6333 3.6803 3.7082 3.7404 3.7428 3.7641 3.8806 3.8935 3.9318 3.9957 4.6181 4.6287 4.7562 4.7690 5.0764 5.0861 5.3510 5.3535 5.5356 5.5773 7.2590 7.2593 7.9865 8.0907 10.0486 10.0540 10.6018 10.6036 k = 0.0612 0.1060-0.0000 ( 4045 PWs) bands (ev): -8.3262 -8.3262 -7.8323 -7.8312 0.0203 0.0878 1.4728 1.4804 1.6363 1.7445 2.0561 2.0645 2.0871 2.0898 2.1606 2.1798 3.6406 3.6845 3.7115 3.7393 3.7422 3.7603 3.8843 3.8938 3.9332 3.9924 4.6567 4.6694 4.7851 4.7948 5.1145 5.1256 5.3797 5.3868 5.5584 5.5957 7.1694 7.1723 7.9092 8.0056 10.0960 10.1033 10.5759 10.5765 k = 0.0544 0.0943-0.0000 ( 4045 PWs) bands (ev): -8.3355 -8.3355 -7.8373 -7.8363 0.0115 0.0704 1.4919 1.4998 1.6667 1.7610 2.0725 2.0820 2.1006 2.1009 2.1611 2.1786 3.6480 3.6883 3.7146 3.7381 3.7414 3.7564 3.8874 3.8942 3.9350 3.9891 4.6937 4.7085 4.8129 4.8194 5.1484 5.1610 5.4118 5.4235 5.5794 5.6120 7.0815 7.0867 7.8353 7.9233 10.1444 10.1536 10.5474 10.5499 k = 0.0476 0.0825-0.0000 ( 4029 PWs) bands (ev): -8.3437 -8.3437 -7.8418 -7.8409 0.0039 0.0546 1.5083 1.5161 1.6938 1.7746 2.0878 2.0973 2.1128 2.1142 2.1615 2.1773 3.6553 3.6919 3.7177 3.7369 3.7404 3.7527 3.8901 3.8946 3.9373 3.9857 4.7284 4.7446 4.8395 4.8431 5.1777 5.1913 5.4476 5.4635 5.5986 5.6261 6.9964 7.0032 7.7661 7.8450 10.1926 10.2037 10.5196 10.5237 k = 0.0408 0.0707-0.0000 ( 4023 PWs) bands (ev): -8.3509 -8.3509 -7.8457 -7.8450 -0.0024 0.0404 1.5221 1.5295 1.7176 1.7853 2.1018 2.1099 2.1254 2.1272 2.1620 2.1760 3.6624 3.6951 3.7207 3.7356 3.7391 3.7491 3.8923 3.8951 3.9399 3.9823 4.7595 4.7763 4.8649 4.8661 5.2020 5.2158 5.4864 5.5059 5.6163 5.6382 6.9152 6.9232 7.7029 7.7721 10.2392 10.2522 10.4940 10.4992 k = 0.0340 0.0589-0.0000 ( 4017 PWs) bands (ev): -8.3571 -8.3571 -7.8491 -7.8485 -0.0074 0.0279 1.5336 1.5403 1.7380 1.7933 2.1141 2.1199 2.1379 2.1391 2.1626 2.1747 3.6694 3.6979 3.7235 3.7343 3.7374 3.7459 3.8939 3.8955 3.9429 3.9788 4.7864 4.8025 4.8888 4.8890 5.2218 5.2348 5.5268 5.5488 5.6326 5.6483 6.8395 6.8481 7.6472 7.7061 10.2826 10.2975 10.4715 10.4775 k = 0.0272 0.0471-0.0000 ( 4025 PWs) bands (ev): -8.3621 -8.3621 -7.8519 -7.8514 -0.0109 0.0170 1.5428 1.5485 1.7553 1.7987 2.1244 2.1281 2.1491 2.1494 2.1635 2.1734 3.6759 3.7000 3.7260 3.7330 3.7352 3.7432 3.8950 3.8958 3.9461 3.9752 4.8084 4.8225 4.9105 4.9111 5.2373 5.2486 5.5656 5.5893 5.6482 5.6570 6.7714 6.7798 7.6004 7.6484 10.3211 10.3376 10.4531 10.4596 k = 0.0204 0.0353-0.0000 ( 4021 PWs) bands (ev): -8.3661 -8.3661 -7.8541 -7.8537 -0.0130 0.0078 1.5501 1.5546 1.7697 1.8017 2.1327 2.1345 2.1573 2.1583 2.1651 2.1721 3.6822 3.7013 3.7283 3.7318 3.7328 3.7409 3.8959 3.8962 3.9496 3.9716 4.8256 4.8366 4.9298 4.9302 5.2492 5.2582 5.5990 5.6229 5.6641 5.6663 6.7136 6.7211 7.5638 7.6003 10.3527 10.3695 10.4404 10.4467 k = 0.0136 0.0236-0.0000 ( 4021 PWs) bands (ev): -8.3689 -8.3689 -7.8556 -7.8554 -0.0135 0.0003 1.5555 1.5585 1.7812 1.8023 2.1387 2.1393 2.1619 2.1648 2.1680 2.1710 3.6880 3.7014 3.7297 3.7307 3.7316 3.7390 3.8964 3.8965 3.9532 3.9680 4.8381 4.8456 4.9450 4.9451 5.2578 5.2640 5.6232 5.6422 5.6798 5.6805 6.6693 6.6750 7.5386 7.5632 10.3752 10.3888 10.4358 10.4401 k = 0.0068 0.0118-0.0000 ( 4021 PWs) bands (ev): -8.3706 -8.3706 -7.8565 -7.8564 -0.0125 -0.0056 1.5590 1.5605 1.7901 1.8006 2.1422 2.1423 2.1643 2.1671 2.1710 2.1712 3.6931 3.7000 3.7292 3.7293 3.7333 3.7371 3.8966 3.8967 3.9568 3.9643 4.8463 4.8500 4.9546 4.9546 5.2635 5.2667 5.6380 5.6477 5.6938 5.6940 6.6416 6.6447 7.5256 7.5380 10.3876 10.3942 10.4389 10.4397 k = 0.0000 0.0000 0.0000 ( 4007 PWs) bands (ev): -8.3711 -8.3711 -7.8568 -7.8568 -0.0098 -0.0098 1.5607 1.5607 1.7966 1.7966 2.1434 2.1434 2.1661 2.1661 2.1721 2.1721 3.6972 3.6972 3.7289 3.7289 3.7353 3.7353 3.8967 3.8967 3.9605 3.9605 4.8503 4.8503 4.9580 4.9580 5.2665 5.2665 5.6457 5.6457 5.6994 5.6994 6.6332 6.6332 7.5253 7.5253 10.3928 10.3928 10.4410 10.4410 k = 0.0000 0.0000 0.0000 ( 4007 PWs) bands (ev): -8.3711 -8.3711 -7.8568 -7.8568 -0.0098 -0.0098 1.5607 1.5607 1.7966 1.7966 2.1434 2.1434 2.1661 2.1661 2.1721 2.1721 3.6972 3.6972 3.7289 3.7289 3.7353 3.7353 3.8967 3.8967 3.9605 3.9605 4.8503 4.8503 4.9580 4.9580 5.2665 5.2665 5.6457 5.6457 5.6994 5.6994 6.6332 6.6332 7.5253 7.5253 10.3928 10.3928 10.4410 10.4410 k = 0.0000 0.0000 0.0132 ( 4013 PWs) bands (ev): -8.3706 -8.3706 -7.8574 -7.8574 -0.0079 -0.0079 1.5597 1.5597 1.7966 1.7966 2.1434 2.1434 2.1645 2.1645 2.1720 2.1720 3.6976 3.6976 3.7291 3.7291 3.7354 3.7354 3.8966 3.8966 3.9611 3.9611 4.8508 4.8508 4.9587 4.9587 5.2639 5.2639 5.6391 5.6391 5.6984 5.6984 6.6436 6.6436 7.5261 7.5261 10.3933 10.3933 10.4416 10.4416 k = 0.0000 0.0000 0.0264 ( 4013 PWs) bands (ev): -8.3690 -8.3690 -7.8595 -7.8595 -0.0020 -0.0020 1.5568 1.5568 1.7968 1.7968 2.1434 2.1434 2.1597 2.1597 2.1718 2.1718 3.6989 3.6989 3.7298 3.7298 3.7357 3.7357 3.8960 3.8960 3.9629 3.9629 4.8523 4.8523 4.9611 4.9611 5.2561 5.2561 5.6204 5.6204 5.6955 5.6955 6.6739 6.6739 7.5284 7.5284 10.3946 10.3946 10.4434 10.4434 k = 0.0000 0.0000 0.0396 ( 4019 PWs) bands (ev): -8.3663 -8.3663 -7.8629 -7.8629 0.0077 0.0077 1.5519 1.5519 1.7972 1.7972 2.1434 2.1434 2.1517 2.1517 2.1715 2.1715 3.7008 3.7008 3.7309 3.7309 3.7361 3.7361 3.8952 3.8952 3.9659 3.9659 4.8549 4.8549 4.9650 4.9650 5.2427 5.2427 5.5926 5.5926 5.6907 5.6907 6.7212 6.7212 7.5323 7.5323 10.3968 10.3968 10.4464 10.4464 k = 0.0000 0.0000 0.0529 ( 4013 PWs) bands (ev): -8.3626 -8.3626 -7.8675 -7.8675 0.0212 0.0212 1.5449 1.5449 1.7977 1.7977 2.1409 2.1409 2.1435 2.1435 2.1711 2.1711 3.7036 3.7036 3.7324 3.7324 3.7368 3.7368 3.8939 3.8939 3.9701 3.9701 4.8585 4.8585 4.9704 4.9704 5.2233 5.2233 5.5595 5.5595 5.6840 5.6840 6.7821 6.7821 7.5377 7.5377 10.3996 10.3996 10.4507 10.4507 k = 0.0000 0.0000 0.0661 ( 4025 PWs) bands (ev): -8.3579 -8.3579 -7.8735 -7.8735 0.0386 0.0386 1.5357 1.5357 1.7983 1.7983 2.1274 2.1274 2.1435 2.1435 2.1705 2.1705 3.7069 3.7069 3.7343 3.7343 3.7377 3.7377 3.8923 3.8923 3.9757 3.9757 4.8631 4.8631 4.9773 4.9773 5.1973 5.1973 5.5244 5.5244 5.6754 5.6754 6.8531 6.8531 7.5445 7.5445 10.4020 10.4020 10.4562 10.4562 k = 0.0000 0.0000 0.0793 ( 4043 PWs) bands (ev): -8.3521 -8.3521 -7.8808 -7.8808 0.0596 0.0596 1.5239 1.5239 1.7990 1.7990 2.1116 2.1116 2.1435 2.1435 2.1699 2.1699 3.7107 3.7107 3.7366 3.7366 3.7387 3.7387 3.8904 3.8904 3.9826 3.9826 4.8686 4.8686 4.9857 4.9857 5.1647 5.1647 5.4901 5.4901 5.6651 5.6651 6.9312 6.9312 7.5529 7.5529 10.4019 10.4019 10.4631 10.4631 k = 0.0000 0.0000 0.0925 ( 4067 PWs) bands (ev): -8.3453 -8.3453 -7.8892 -7.8892 0.0842 0.0842 1.5095 1.5095 1.8000 1.8000 2.0939 2.0939 2.1436 2.1436 2.1691 2.1691 3.7149 3.7149 3.7393 3.7393 3.7398 3.7398 3.8879 3.8879 3.9909 3.9909 4.8752 4.8752 4.9955 4.9955 5.1259 5.1259 5.4581 5.4581 5.6530 5.6530 7.0140 7.0140 7.5627 7.5627 10.3937 10.3937 10.4542 10.4542 k = 0.0000 0.0000 0.1057 ( 4067 PWs) bands (ev): -8.3375 -8.3375 -7.8988 -7.8988 0.1124 0.1124 1.4923 1.4923 1.8011 1.8011 2.0748 2.0748 2.1437 2.1437 2.1682 2.1682 3.7195 3.7195 3.7411 3.7411 3.7424 3.7424 3.8854 3.8854 4.0010 4.0010 4.8829 4.8829 5.0069 5.0069 5.0819 5.0819 5.4290 5.4290 5.6393 5.6393 7.0994 7.0994 7.5740 7.5740 10.3744 10.3744 10.4524 10.4524 k = 0.0000 0.0000 0.1189 ( 4067 PWs) bands (ev): -8.3288 -8.3288 -7.9094 -7.9094 0.1440 0.1440 1.4718 1.4718 1.8024 1.8024 2.0547 2.0547 2.1439 2.1439 2.1673 2.1673 3.7243 3.7243 3.7426 3.7426 3.7458 3.7458 3.8825 3.8825 4.0126 4.0126 4.8916 4.8916 5.0196 5.0196 5.0340 5.0340 5.4024 5.4024 5.6241 5.6241 7.1855 7.1855 7.5866 7.5866 10.3503 10.3503 10.4587 10.4587 k = 0.0000 0.0000 0.1322 ( 4067 PWs) bands (ev): -8.3192 -8.3192 -7.9211 -7.9211 0.1788 0.1788 1.4479 1.4479 1.8039 1.8039 2.0342 2.0342 2.1441 2.1441 2.1663 2.1663 3.7291 3.7291 3.7442 3.7442 3.7496 3.7496 3.8794 3.8794 4.0261 4.0261 4.9012 4.9012 4.9834 4.9834 5.0336 5.0336 5.3779 5.3779 5.6074 5.6074 7.2706 7.2706 7.6004 7.6004 10.3272 10.3272 10.4690 10.4690 k = 0.0000 0.0000 0.1454 ( 4067 PWs) bands (ev): -8.3086 -8.3086 -7.9337 -7.9337 0.2168 0.2168 1.4203 1.4203 1.8056 1.8056 2.0137 2.0137 2.1444 2.1444 2.1653 2.1653 3.7339 3.7339 3.7458 3.7458 3.7537 3.7537 3.8759 3.8759 4.0413 4.0413 4.9118 4.9118 4.9314 4.9314 5.0489 5.0489 5.3548 5.3548 5.5893 5.5893 7.3532 7.3532 7.6155 7.6155 10.3082 10.3082 10.4821 10.4821 k = 0.0000 0.0000 0.1586 ( 4067 PWs) bands (ev): -8.2972 -8.2972 -7.9472 -7.9472 0.2577 0.2577 1.3890 1.3890 1.8076 1.8076 1.9937 1.9937 2.1446 2.1446 2.1642 2.1642 3.7384 3.7384 3.7476 3.7476 3.7581 3.7581 3.8722 3.8722 4.0583 4.0583 4.8788 4.8788 4.9234 4.9234 5.0655 5.0655 5.3326 5.3326 5.5699 5.5699 7.4318 7.4318 7.6316 7.6316 10.2955 10.2955 10.4972 10.4972 k = 0.0000 0.0000 0.1718 ( 4067 PWs) bands (ev): -8.2850 -8.2850 -7.9615 -7.9615 0.3014 0.3014 1.3538 1.3538 1.8098 1.8098 1.9745 1.9745 2.1450 2.1450 2.1630 2.1630 3.7427 3.7427 3.7493 3.7493 3.7628 3.7628 3.8682 3.8682 4.0772 4.0772 4.8264 4.8264 4.9360 4.9360 5.0833 5.0833 5.3110 5.3110 5.5495 5.5495 7.5051 7.5051 7.6487 7.6487 10.2909 10.2909 10.5143 10.5143 k = 0.0000 0.0000 0.1850 ( 4073 PWs) bands (ev): -8.2720 -8.2720 -7.9765 -7.9765 0.3477 0.3477 1.3149 1.3149 1.8122 1.8122 1.9565 1.9565 2.1454 2.1454 2.1618 2.1618 3.7466 3.7466 3.7510 3.7510 3.7676 3.7676 3.8640 3.8640 4.0982 4.0982 4.7746 4.7746 4.9493 4.9493 5.1021 5.1021 5.2897 5.2897 5.5279 5.5279 7.5719 7.5719 7.6666 7.6666 10.2958 10.2958 10.5334 10.5334 k = 0.0000 0.0000 0.1982 ( 4085 PWs) bands (ev): -8.2583 -8.2583 -7.9922 -7.9922 0.3964 0.3964 1.2724 1.2724 1.8150 1.8150 1.9398 1.9398 2.1458 2.1458 2.1606 2.1606 3.7500 3.7500 3.7527 3.7527 3.7726 3.7726 3.8594 3.8594 4.1210 4.1210 4.7239 4.7239 4.9636 4.9636 5.1220 5.1220 5.2686 5.2686 5.5055 5.5055 7.6312 7.6312 7.6850 7.6850 10.3116 10.3116 10.5543 10.5543 k = 0.0000 0.0000 0.2114 ( 4079 PWs) bands (ev): -8.2439 -8.2439 -8.0084 -8.0084 0.4473 0.4473 1.2265 1.2265 1.8180 1.8180 1.9244 1.9244 2.1463 2.1463 2.1594 2.1594 3.7530 3.7530 3.7544 3.7544 3.7779 3.7779 3.8547 3.8547 4.1458 4.1458 4.6743 4.6743 4.9787 4.9787 5.1429 5.1429 5.2476 5.2476 5.4823 5.4823 7.6821 7.6821 7.7037 7.7037 10.3391 10.3391 10.5772 10.5772 k = 0.0000 0.0000 0.2247 ( 4079 PWs) bands (ev): -8.2289 -8.2289 -8.0250 -8.0250 0.5002 0.5002 1.1775 1.1775 1.8215 1.8215 1.9105 1.9105 2.1468 2.1468 2.1582 2.1582 3.7556 3.7556 3.7560 3.7560 3.7833 3.7833 3.8498 3.8498 4.1723 4.1723 4.6261 4.6261 4.9946 4.9946 5.1646 5.1646 5.2267 5.2267 5.4584 5.4584 7.7224 7.7224 7.7242 7.7242 10.3787 10.3787 10.6020 10.6020 k = 0.0000 0.0000 0.2379 ( 4079 PWs) bands (ev): -8.2133 -8.2133 -8.0420 -8.0420 0.5547 0.5547 1.1259 1.1259 1.8253 1.8253 1.8979 1.8979 2.1474 2.1474 2.1570 2.1570 3.7574 3.7574 3.7577 3.7577 3.7889 3.7889 3.8448 3.8448 4.2007 4.2007 4.5794 4.5794 5.0113 5.0113 5.1871 5.1871 5.2058 5.2058 5.4340 5.4340 7.7407 7.7407 7.7574 7.7574 10.4305 10.4305 10.6289 10.6289 k = 0.0000 0.0000 0.2511 ( 4067 PWs) bands (ev): -8.1972 -8.1972 -8.0592 -8.0592 0.6107 0.6107 1.0721 1.0721 1.8295 1.8295 1.8866 1.8866 2.1481 2.1481 2.1558 2.1558 3.7588 3.7588 3.7594 3.7594 3.7946 3.7946 3.8396 3.8396 4.2310 4.2310 4.5342 4.5342 5.0286 5.0286 5.1851 5.1851 5.2104 5.2104 5.4092 5.4092 7.7582 7.7582 7.7819 7.7819 10.4939 10.4939 10.6583 10.6583 k = 0.0000 0.0000 0.2643 ( 4073 PWs) bands (ev): -8.1807 -8.1807 -8.0767 -8.0767 0.6678 0.6678 1.0165 1.0165 1.8343 1.8343 1.8765 1.8765 2.1489 2.1489 2.1547 2.1547 3.7599 3.7599 3.7605 3.7605 3.8002 3.8002 3.8342 3.8342 4.2630 4.2630 4.4905 4.4905 5.0466 5.0466 5.1644 5.1644 5.2342 5.2342 5.3841 5.3841 7.7742 7.7742 7.7983 7.7983 10.5671 10.5671 10.6911 10.6911 k = 0.0000 0.0000 0.2775 ( 4097 PWs) bands (ev): -8.1639 -8.1639 -8.0943 -8.0943 0.7258 0.7258 0.9594 0.9594 1.8395 1.8395 1.8674 1.8674 2.1497 2.1497 2.1536 2.1536 3.7606 3.7606 3.7612 3.7612 3.8058 3.8058 3.8286 3.8286 4.2965 4.2965 4.4483 4.4483 5.0652 5.0652 5.1439 5.1439 5.2585 5.2585 5.3589 5.3589 7.7881 7.7881 7.8073 7.8073 10.6456 10.6456 10.7311 10.7311 k = 0.0000 0.0000 0.2907 ( 4096 PWs) bands (ev): -8.1467 -8.1467 -8.1118 -8.1118 0.7843 0.7843 0.9015 0.9015 1.8454 1.8454 1.8592 1.8592 2.1506 2.1506 2.1525 2.1525 3.7613 3.7613 3.7616 3.7616 3.8116 3.8116 3.8230 3.8230 4.3320 4.3320 4.4079 4.4079 5.0843 5.0843 5.1237 5.1237 5.2833 5.2833 5.3336 5.3336 7.7993 7.7993 7.8098 7.8098 10.7148 10.7148 10.7917 10.7917 k = 0.0000 0.0000 0.3039 ( 4096 PWs) bands (ev): -8.1294 -8.1294 -8.1294 -8.1294 0.8430 0.8430 0.8430 0.8430 1.8519 1.8519 1.8519 1.8519 2.1515 2.1515 2.1515 2.1515 3.7616 3.7616 3.7616 3.7616 3.8173 3.8173 3.8173 3.8173 4.3691 4.3691 4.3691 4.3691 5.1038 5.1038 5.1038 5.1038 5.3083 5.3083 5.3083 5.3083 7.8068 7.8068 7.8068 7.8068 10.7635 10.7635 10.7635 10.7635 k = 0.0000 0.0000 0.3039 ( 4096 PWs) bands (ev): -8.1294 -8.1294 -8.1294 -8.1294 0.8430 0.8430 0.8430 0.8430 1.8519 1.8519 1.8519 1.8519 2.1515 2.1515 2.1515 2.1515 3.7616 3.7616 3.7616 3.7616 3.8173 3.8173 3.8173 3.8173 4.3691 4.3691 4.3691 4.3691 5.1038 5.1038 5.1038 5.1038 5.3083 5.3083 5.3083 5.3083 7.8068 7.8068 7.8068 7.8068 10.7635 10.7635 10.7635 10.7635 k = 0.0116 0.0067 0.3039 ( 4096 PWs) bands (ev): -8.1289 -8.1289 -8.1289 -8.1289 0.8390 0.8390 0.8463 0.8463 1.8466 1.8466 1.8559 1.8559 2.1510 2.1510 2.1510 2.1510 3.7608 3.7608 3.7622 3.7622 3.8173 3.8173 3.8173 3.8173 4.3689 4.3689 4.3693 4.3693 5.0985 5.0985 5.1049 5.1049 5.3053 5.3053 5.3054 5.3054 7.8070 7.8070 7.8190 7.8190 10.7392 10.7392 10.7399 10.7399 k = 0.0233 0.0134 0.3039 ( 4092 PWs) bands (ev): -8.1276 -8.1276 -8.1275 -8.1275 0.8345 0.8345 0.8490 0.8490 1.8398 1.8398 1.8585 1.8585 2.1494 2.1494 2.1494 2.1494 3.7598 3.7598 3.7625 3.7625 3.8172 3.8172 3.8173 3.8173 4.3686 4.3686 4.3694 4.3694 5.0891 5.0891 5.1018 5.1018 5.2965 5.2965 5.2967 5.2967 7.8194 7.8194 7.8434 7.8434 10.6813 10.6813 10.6820 10.6820 k = 0.0349 0.0201 0.3039 ( 4088 PWs) bands (ev): -8.1254 -8.1254 -8.1252 -8.1252 0.8293 0.8293 0.8510 0.8510 1.8317 1.8317 1.8598 1.8598 2.1468 2.1468 2.1470 2.1470 3.7586 3.7586 3.7626 3.7626 3.8171 3.8171 3.8173 3.8173 4.3683 4.3683 4.3694 4.3694 5.0754 5.0754 5.0943 5.0943 5.2825 5.2825 5.2831 5.2831 7.8436 7.8436 7.8792 7.8792 10.6116 10.6116 10.6141 10.6141 k = 0.0465 0.0269 0.3039 ( 4066 PWs) bands (ev): -8.1223 -8.1223 -8.1221 -8.1221 0.8234 0.8234 0.8522 0.8522 1.8222 1.8222 1.8598 1.8598 2.1432 2.1432 2.1437 2.1437 3.7574 3.7574 3.7624 3.7624 3.8170 3.8170 3.8175 3.8175 4.3678 4.3678 4.3693 4.3693 5.0575 5.0575 5.0822 5.0822 5.2641 5.2641 5.2653 5.2653 7.8787 7.8787 7.9255 7.9255 10.5384 10.5384 10.5427 10.5427 k = 0.0581 0.0336 0.3039 ( 4062 PWs) bands (ev): -8.1183 -8.1183 -8.1181 -8.1181 0.8168 0.8168 0.8527 0.8527 1.8112 1.8112 1.8584 1.8584 2.1388 2.1388 2.1397 2.1397 3.7560 3.7560 3.7618 3.7618 3.8167 3.8167 3.8177 3.8177 4.3672 4.3672 4.3692 4.3692 5.0352 5.0352 5.0652 5.0652 5.2426 5.2426 5.2444 5.2444 7.9234 7.9234 7.9809 7.9809 10.4640 10.4640 10.4701 10.4701 k = 0.0698 0.0403 0.3039 ( 4062 PWs) bands (ev): -8.1135 -8.1135 -8.1132 -8.1132 0.8092 0.8092 0.8521 0.8521 1.7990 1.7990 1.8557 1.8557 2.1338 2.1338 2.1352 2.1352 3.7545 3.7545 3.7607 3.7607 3.8162 3.8162 3.8180 3.8180 4.3665 4.3665 4.3688 4.3688 5.0088 5.0088 5.0431 5.0431 5.2192 5.2192 5.2213 5.2213 7.9762 7.9762 8.0440 8.0440 10.3898 10.3898 10.3977 10.3977 k = 0.0814 0.0470 0.3039 ( 4070 PWs) bands (ev): -8.1078 -8.1078 -8.1075 -8.1075 0.8007 0.8007 0.8505 0.8505 1.7855 1.7855 1.8516 1.8516 2.1282 2.1282 2.1303 2.1303 3.7529 3.7529 3.7593 3.7593 3.8157 3.8157 3.8185 3.8185 4.3654 4.3654 4.3683 4.3683 4.9785 4.9785 5.0160 5.0160 5.1949 5.1949 5.1967 5.1967 8.0355 8.0355 8.1131 8.1131 10.3169 10.3169 10.3267 10.3267 k = 0.0930 0.0537 0.3039 ( 4062 PWs) bands (ev): -8.1013 -8.1013 -8.1009 -8.1009 0.7911 0.7911 0.8475 0.8475 1.7709 1.7709 1.8463 1.8463 2.1224 2.1224 2.1252 2.1252 3.7514 3.7514 3.7575 3.7575 3.8151 3.8151 3.8191 3.8191 4.3641 4.3641 4.3675 4.3675 4.9450 4.9450 4.9843 4.9843 5.1706 5.1706 5.1714 5.1714 8.0995 8.0995 8.1863 8.1863 10.2466 10.2466 10.2581 10.2581 k = 0.1047 0.0604 0.3039 ( 4050 PWs) bands (ev): -8.0941 -8.0941 -8.0936 -8.0936 0.7802 0.7802 0.8430 0.8430 1.7555 1.7555 1.8398 1.8398 2.1166 2.1166 2.1201 2.1201 3.7499 3.7499 3.7554 3.7554 3.8144 3.8144 3.8199 3.8199 4.3624 4.3624 4.3664 4.3664 4.9089 4.9089 4.9487 4.9487 5.1455 5.1455 5.1465 5.1465 8.1663 8.1663 8.2618 8.2618 10.1800 10.1800 10.1931 10.1931 k = 0.1163 0.0671 0.3039 ( 4046 PWs) bands (ev): -8.0860 -8.0860 -8.0856 -8.0856 0.7680 0.7680 0.8368 0.8368 1.7395 1.7395 1.8321 1.8321 2.1108 2.1108 2.1150 2.1150 3.7483 3.7483 3.7529 3.7529 3.8136 3.8136 3.8209 3.8209 4.3602 4.3602 4.3649 4.3649 4.8710 4.8710 4.9103 4.9103 5.1192 5.1192 5.1226 5.1226 8.2337 8.2337 8.3373 8.3373 10.1183 10.1183 10.1327 10.1327 k = 0.1279 0.0738 0.3039 ( 4054 PWs) bands (ev): -8.0773 -8.0773 -8.0768 -8.0768 0.7542 0.7542 0.8286 0.8286 1.7231 1.7231 1.8235 1.8235 2.1052 2.1052 2.1100 2.1100 3.7468 3.7468 3.7501 3.7501 3.8127 3.8127 3.8219 3.8219 4.3573 4.3573 4.3627 4.3627 4.8322 4.8322 4.8702 4.8702 5.0926 5.0926 5.0988 5.0988 8.2997 8.2997 8.4105 8.4105 10.0628 10.0628 10.0780 10.0780 k = 0.1395 0.0806 0.3039 ( 4054 PWs) bands (ev): -8.0679 -8.0679 -8.0673 -8.0673 0.7388 0.7388 0.8182 0.8182 1.7067 1.7067 1.8140 1.8140 2.1001 2.1001 2.1052 2.1052 3.7453 3.7453 3.7469 3.7469 3.8117 3.8117 3.8231 3.8231 4.3537 4.3537 4.3599 4.3599 4.7932 4.7932 4.8294 4.8294 5.0658 5.0658 5.0749 5.0749 8.3620 8.3620 8.4789 8.4789 10.0149 10.0149 10.0301 10.0301 k = 0.1512 0.0873 0.3039 ( 4054 PWs) bands (ev): -8.0578 -8.0578 -8.0572 -8.0572 0.7216 0.7216 0.8054 0.8054 1.6908 1.6908 1.8040 1.8040 2.0954 2.0954 2.1008 2.1008 3.7435 3.7435 3.7439 3.7439 3.8107 3.8107 3.8245 3.8245 4.3490 4.3490 4.3562 4.3562 4.7548 4.7548 4.7889 4.7889 5.0387 5.0387 5.0508 5.0508 8.4182 8.4182 8.5399 8.5399 9.9761 9.9761 9.9901 9.9901 k = 0.1628 0.0940 0.3039 ( 4052 PWs) bands (ev): -8.0472 -8.0472 -8.0465 -8.0465 0.7026 0.7026 0.7899 0.7899 1.6756 1.6756 1.7937 1.7937 2.0913 2.0913 2.0967 2.0967 3.7398 3.7398 3.7426 3.7426 3.8096 3.8096 3.8260 3.8260 4.3432 4.3432 4.3514 4.3514 4.7177 4.7177 4.7495 4.7495 5.0115 5.0115 5.0264 5.0264 8.4664 8.4664 8.5909 8.5909 9.9472 9.9472 9.9585 9.9585 k = 0.1744 0.1007 0.3039 ( 4058 PWs) bands (ev): -8.0359 -8.0359 -8.0353 -8.0353 0.6816 0.6816 0.7715 0.7715 1.6616 1.6616 1.7832 1.7832 2.0877 2.0877 2.0930 2.0930 3.7359 3.7359 3.7414 3.7414 3.8085 3.8085 3.8277 3.8277 4.3358 4.3358 4.3452 4.3452 4.6824 4.6824 4.7118 4.7118 4.9840 4.9840 5.0019 5.0019 8.5047 8.5047 8.6299 8.6299 9.9287 9.9287 9.9357 9.9357 k = 0.1860 0.1074 0.3039 ( 4054 PWs) bands (ev): -8.0242 -8.0242 -8.0235 -8.0235 0.6586 0.6586 0.7503 0.7503 1.6489 1.6489 1.7730 1.7730 2.0846 2.0846 2.0896 2.0896 3.7319 3.7319 3.7403 3.7403 3.8074 3.8074 3.8295 3.8295 4.3267 4.3267 4.3374 4.3374 4.6497 4.6497 4.6767 4.6767 4.9565 4.9565 4.9771 4.9771 8.5321 8.5321 8.6557 8.6557 9.9201 9.9201 9.9211 9.9211 k = 0.1977 0.1141 0.3039 ( 4054 PWs) bands (ev): -8.0121 -8.0121 -8.0114 -8.0114 0.6336 0.6336 0.7261 0.7261 1.6379 1.6379 1.7631 1.7631 2.0822 2.0822 2.0867 2.0867 3.7277 3.7277 3.7393 3.7393 3.8064 3.8064 3.8314 3.8314 4.3155 4.3155 4.3277 4.3277 4.6200 4.6200 4.6446 4.6446 4.9290 4.9290 4.9522 4.9522 8.5481 8.5481 8.6681 8.6681 9.9134 9.9134 9.9196 9.9196 k = 0.2093 0.1208 0.3039 ( 4056 PWs) bands (ev): -7.9995 -7.9995 -7.9988 -7.9988 0.6068 0.6068 0.6991 0.6991 1.6288 1.6288 1.7537 1.7537 2.0803 2.0803 2.0841 2.0841 3.7234 3.7234 3.7384 3.7384 3.8053 3.8053 3.8334 3.8334 4.3021 4.3021 4.3159 4.3159 4.5935 4.5935 4.6160 4.6160 4.9015 4.9015 4.9272 4.9272 8.5532 8.5532 8.6679 8.6679 9.9108 9.9108 9.9245 9.9245 k = 0.2209 0.1276 0.3039 ( 4060 PWs) bands (ev): -7.9867 -7.9867 -7.9859 -7.9859 0.5781 0.5781 0.6694 0.6694 1.6215 1.6215 1.7451 1.7451 2.0789 2.0789 2.0820 2.0820 3.7190 3.7190 3.7377 3.7377 3.8043 3.8043 3.8356 3.8356 4.2864 4.2864 4.3019 4.3019 4.5706 4.5706 4.5910 4.5910 4.8743 4.8743 4.9022 4.9022 8.5484 8.5484 8.6569 8.6569 9.9107 9.9107 9.9316 9.9316 k = 0.2326 0.1343 0.3039 ( 4060 PWs) bands (ev): -7.9735 -7.9735 -7.9727 -7.9727 0.5478 0.5478 0.6373 0.6373 1.6160 1.6160 1.7373 1.7373 2.0779 2.0779 2.0802 2.0802 3.7146 3.7146 3.7371 3.7371 3.8035 3.8035 3.8378 3.8378 4.2684 4.2684 4.2859 4.2859 4.5513 4.5513 4.5696 4.5696 4.8472 4.8472 4.8772 4.8772 8.5354 8.5354 8.6372 8.6372 9.9108 9.9108 9.9378 9.9378 k = 0.2442 0.1410 0.3039 ( 4060 PWs) bands (ev): -7.9602 -7.9602 -7.9594 -7.9594 0.5160 0.5160 0.6030 0.6030 1.6124 1.6124 1.7304 1.7304 2.0775 2.0775 2.0788 2.0788 3.7103 3.7103 3.7366 3.7366 3.8027 3.8027 3.8402 3.8402 4.2486 4.2486 4.2679 4.2679 4.5352 4.5352 4.5518 4.5518 4.8206 4.8206 4.8525 4.8525 8.5156 8.5156 8.6108 8.6108 9.9091 9.9091 9.9406 9.9406 k = 0.2558 0.1477 0.3039 ( 4056 PWs) bands (ev): -7.9467 -7.9467 -7.9459 -7.9459 0.4830 0.4830 0.5668 0.5668 1.6105 1.6105 1.7244 1.7244 2.0775 2.0775 2.0779 2.0779 3.7060 3.7060 3.7363 3.7363 3.8021 3.8021 3.8426 3.8426 4.2272 4.2272 4.2486 4.2486 4.5221 4.5221 4.5370 4.5370 4.7945 4.7945 4.8280 4.8280 8.4907 8.4907 8.5795 8.5795 9.9040 9.9040 9.9384 9.9384 k = 0.2674 0.1544 0.3039 ( 4058 PWs) bands (ev): -7.9332 -7.9332 -7.9324 -7.9324 0.4490 0.4490 0.5293 0.5293 1.6101 1.6101 1.7193 1.7193 2.0773 2.0773 2.0778 2.0778 3.7018 3.7018 3.7361 3.7361 3.8016 3.8016 3.8452 3.8452 4.2049 4.2049 4.2282 4.2282 4.5113 4.5113 4.5249 4.5249 4.7689 4.7689 4.8039 4.8039 8.4623 8.4623 8.5449 8.5450 9.8950 9.8950 9.9307 9.9307 k = 0.2791 0.1611 0.3039 ( 4056 PWs) bands (ev): -7.9197 -7.9197 -7.9189 -7.9189 0.4143 0.4143 0.4907 0.4907 1.6110 1.6110 1.7150 1.7150 2.0772 2.0772 2.0786 2.0786 3.6978 3.6978 3.7360 3.7360 3.8014 3.8014 3.8479 3.8479 4.1820 4.1820 4.2073 4.2073 4.5025 4.5025 4.5148 4.5148 4.7441 4.7441 4.7803 4.7803 8.4314 8.4314 8.5084 8.5084 9.8817 9.8817 9.9175 9.9175 k = 0.2907 0.1678 0.3039 ( 4056 PWs) bands (ev): -7.9063 -7.9063 -7.9055 -7.9055 0.3792 0.3792 0.4515 0.4515 1.6130 1.6130 1.7115 1.7115 2.0774 2.0774 2.0797 2.0797 3.6940 3.6940 3.7359 3.7359 3.8014 3.8014 3.8506 3.8506 4.1590 4.1590 4.1862 4.1862 4.4952 4.4952 4.5065 4.5065 4.7201 4.7201 4.7572 4.7572 8.3991 8.3991 8.4708 8.4708 9.8644 9.8644 9.8993 9.8993 k = 0.3023 0.1745 0.3039 ( 4048 PWs) bands (ev): -7.8930 -7.8930 -7.8922 -7.8922 0.3441 0.3441 0.4120 0.4120 1.6160 1.6160 1.7086 1.7086 2.0779 2.0779 2.0811 2.0811 3.6905 3.6905 3.7360 3.7360 3.8017 3.8017 3.8533 3.8533 4.1364 4.1364 4.1653 4.1653 4.4891 4.4891 4.4995 4.4995 4.6970 4.6970 4.7347 4.7347 8.3662 8.3662 8.4331 8.4331 9.8437 9.8438 9.8771 9.8771 k = 0.3140 0.1813 0.3039 ( 4040 PWs) bands (ev): -7.8800 -7.8800 -7.8792 -7.8792 0.3092 0.3092 0.3727 0.3727 1.6198 1.6198 1.7064 1.7064 2.0789 2.0789 2.0827 2.0827 3.6873 3.6873 3.7360 3.7360 3.8023 3.8023 3.8561 3.8561 4.1144 4.1144 4.1447 4.1447 4.4838 4.4838 4.4935 4.4935 4.6750 4.6750 4.7130 4.7130 8.3334 8.3334 8.3957 8.3957 9.8203 9.8203 9.8517 9.8517 k = 0.3256 0.1880 0.3039 ( 4040 PWs) bands (ev): -7.8673 -7.8673 -7.8665 -7.8665 0.2748 0.2748 0.3339 0.3339 1.6241 1.6241 1.7046 1.7046 2.0801 2.0801 2.0846 2.0846 3.6844 3.6844 3.7360 3.7360 3.8032 3.8032 3.8589 3.8589 4.0932 4.0932 4.1247 4.1247 4.4791 4.4791 4.4882 4.4882 4.6542 4.6542 4.6921 4.6921 8.3012 8.3012 8.3591 8.3591 9.7948 9.7948 9.8240 9.8240 k = 0.3372 0.1947 0.3039 ( 4044 PWs) bands (ev): -7.8549 -7.8549 -7.8542 -7.8542 0.2412 0.2412 0.2959 0.2959 1.6289 1.6289 1.7033 1.7033 2.0816 2.0816 2.0867 2.0867 3.6819 3.6819 3.7358 3.7358 3.8044 3.8044 3.8616 3.8616 4.0730 4.0730 4.1054 4.1054 4.4748 4.4748 4.4835 4.4835 4.6346 4.6346 4.6720 4.6720 8.2700 8.2700 8.3238 8.3238 9.7680 9.7680 9.7948 9.7948 k = 0.3488 0.2014 0.3039 ( 4048 PWs) bands (ev): -7.8431 -7.8431 -7.8424 -7.8424 0.2088 0.2088 0.2590 0.2590 1.6339 1.6339 1.7022 1.7022 2.0834 2.0834 2.0889 2.0889 3.6798 3.6798 3.7355 3.7355 3.8060 3.8060 3.8642 3.8642 4.0540 4.0540 4.0868 4.0868 4.4707 4.4707 4.4792 4.4792 4.6164 4.6164 4.6529 4.6529 8.2402 8.2402 8.2900 8.2900 9.7405 9.7405 9.7649 9.7649 k = 0.3605 0.2081 0.3039 ( 4048 PWs) bands (ev): -7.8317 -7.8317 -7.8311 -7.8311 0.1777 0.1777 0.2237 0.2237 1.6391 1.6391 1.7014 1.7014 2.0854 2.0854 2.0913 2.0913 3.6782 3.6782 3.7350 3.7350 3.8080 3.8080 3.8667 3.8667 4.0364 4.0364 4.0692 4.0692 4.4667 4.4667 4.4751 4.4751 4.5998 4.5998 4.6349 4.6349 8.2121 8.2121 8.2580 8.2580 9.7130 9.7130 9.7350 9.7350 k = 0.3721 0.2148 0.3039 ( 4044 PWs) bands (ev): -7.8210 -7.8210 -7.8204 -7.8204 0.1483 0.1483 0.1900 0.1900 1.6443 1.6443 1.7007 1.7007 2.0876 2.0876 2.0936 2.0936 3.6772 3.6772 3.7342 3.7342 3.8105 3.8105 3.8690 3.8690 4.0202 4.0202 4.0524 4.0524 4.4628 4.4628 4.4712 4.4712 4.5848 4.5848 4.6181 4.6181 8.1858 8.1858 8.2279 8.2279 9.6859 9.6859 9.7056 9.7056 k = 0.3837 0.2215 0.3039 ( 4054 PWs) bands (ev): -7.8109 -7.8109 -7.8103 -7.8103 0.1208 0.1208 0.1583 0.1583 1.6494 1.6494 1.7001 1.7001 2.0899 2.0899 2.0959 2.0959 3.6766 3.6766 3.7330 3.7330 3.8134 3.8134 3.8711 3.8711 4.0055 4.0055 4.0365 4.0365 4.4587 4.4587 4.4674 4.4674 4.5715 4.5715 4.6025 4.6025 8.1616 8.1616 8.1999 8.1999 9.6598 9.6598 9.6773 9.6773 k = 0.3953 0.2283 0.3039 ( 4054 PWs) bands (ev): -7.8016 -7.8016 -7.8011 -7.8011 0.0953 0.0953 0.1288 0.1288 1.6544 1.6544 1.6995 1.6995 2.0923 2.0923 2.0982 2.0982 3.6766 3.6766 3.7314 3.7314 3.8168 3.8168 3.8729 3.8729 3.9923 3.9923 4.0216 4.0216 4.4547 4.4547 4.4635 4.4635 4.5600 4.5600 4.5882 4.5882 8.1396 8.1396 8.1741 8.1741 9.6351 9.6351 9.6505 9.6505 k = 0.4070 0.2350 0.3039 ( 4062 PWs) bands (ev): -7.7931 -7.7931 -7.7926 -7.7926 0.0722 0.0722 0.1017 0.1018 1.6592 1.6592 1.6988 1.6988 2.0947 2.0947 2.1004 2.1004 3.6771 3.6771 3.7293 3.7293 3.8205 3.8205 3.8742 3.8742 3.9808 3.9808 4.0077 4.0077 4.4506 4.4506 4.4597 4.4597 4.5502 4.5502 4.5753 4.5753 8.1199 8.1199 8.1506 8.1506 9.6121 9.6121 9.6255 9.6255 k = 0.4186 0.2417 0.3039 ( 4050 PWs) bands (ev): -7.7854 -7.7854 -7.7850 -7.7850 0.0516 0.0516 0.0772 0.0772 1.6638 1.6638 1.6981 1.6981 2.0970 2.0970 2.1023 2.1023 3.6783 3.6783 3.7269 3.7269 3.8248 3.8248 3.8752 3.8752 3.9709 3.9709 3.9949 3.9949 4.4467 4.4467 4.4558 4.4558 4.5421 4.5421 4.5640 4.5640 8.1025 8.1025 8.1295 8.1295 9.5913 9.5913 9.6027 9.6027 k = 0.4302 0.2484 0.3039 ( 4060 PWs) bands (ev): -7.7787 -7.7787 -7.7783 -7.7783 0.0336 0.0336 0.0554 0.0554 1.6681 1.6681 1.6972 1.6972 2.0993 2.0993 2.1041 2.1041 3.6800 3.6800 3.7239 3.7239 3.8294 3.8294 3.8755 3.8755 3.9625 3.9625 3.9833 3.9833 4.4430 4.4430 4.4520 4.4520 4.5357 4.5357 4.5541 4.5541 8.0876 8.0876 8.1108 8.1108 9.5727 9.5727 9.5824 9.5824 k = 0.4419 0.2551 0.3039 ( 4064 PWs) bands (ev): -7.7729 -7.7729 -7.7725 -7.7725 0.0184 0.0184 0.0365 0.0365 1.6721 1.6721 1.6962 1.6962 2.1014 2.1014 2.1056 2.1056 3.6822 3.6822 3.7205 3.7205 3.8344 3.8344 3.8752 3.8752 3.9557 3.9557 3.9729 3.9729 4.4397 4.4397 4.4481 4.4481 4.5307 4.5307 4.5457 4.5457 8.0753 8.0753 8.0946 8.0946 9.5568 9.5568 9.5647 9.5647 k = 0.4535 0.2618 0.3039 ( 4056 PWs) bands (ev): -7.7680 -7.7680 -7.7678 -7.7678 0.0061 0.0061 0.0205 0.0205 1.6759 1.6759 1.6950 1.6950 2.1033 2.1033 2.1068 2.1068 3.6849 3.6849 3.7167 3.7167 3.8397 3.8397 3.8742 3.8742 3.9505 3.9505 3.9640 3.9640 4.4371 4.4371 4.4445 4.4445 4.5271 4.5271 4.5388 4.5388 8.0654 8.0654 8.0810 8.0810 9.5436 9.5436 9.5499 9.5499 k = 0.4651 0.2685 0.3039 ( 4056 PWs) bands (ev): -7.7643 -7.7643 -7.7641 -7.7641 -0.0031 -0.0031 0.0076 0.0076 1.6793 1.6793 1.6935 1.6935 2.1049 2.1049 2.1076 2.1076 3.6881 3.6881 3.7127 3.7127 3.8452 3.8452 3.8722 3.8722 3.9467 3.9467 3.9566 3.9566 4.4352 4.4352 4.4412 4.4412 4.5247 4.5247 4.5333 4.5333 8.0582 8.0582 8.0699 8.0699 9.5334 9.5334 9.5380 9.5380 k = 0.4767 0.2752 0.3039 ( 4056 PWs) bands (ev): -7.7615 -7.7615 -7.7614 -7.7614 -0.0093 -0.0093 -0.0021 -0.0021 1.6824 1.6824 1.6918 1.6918 2.1062 2.1062 2.1081 2.1081 3.6917 3.6917 3.7084 3.7084 3.8507 3.8507 3.8693 3.8693 3.9445 3.9445 3.9509 3.9509 4.4341 4.4341 4.4383 4.4383 4.5234 4.5234 4.5290 4.5290 8.0536 8.0536 8.0614 8.0614 9.5262 9.5262 9.5293 9.5293 k = 0.4884 0.2820 0.3039 ( 4052 PWs) bands (ev): -7.7599 -7.7599 -7.7598 -7.7598 -0.0123 -0.0123 -0.0087 -0.0087 1.6852 1.6852 1.6899 1.6899 2.1073 2.1073 2.1082 2.1082 3.6957 3.6957 3.7041 3.7041 3.8561 3.8561 3.8656 3.8656 3.9438 3.9438 3.9469 3.9469 4.4339 4.4339 4.4361 4.4361 4.5232 4.5232 4.5260 4.5260 8.0516 8.0516 8.0555 8.0555 9.5222 9.5222 9.5237 9.5237 k = 0.5000 0.2887 0.3039 ( 4056 PWs) bands (ev): -7.7593 -7.7593 -7.7593 -7.7593 -0.0121 -0.0121 -0.0121 -0.0121 1.6877 1.6877 1.6877 1.6877 2.1079 2.1079 2.1079 2.1079 3.6998 3.6998 3.6998 3.6998 3.8611 3.8611 3.8611 3.8611 3.9445 3.9445 3.9445 3.9445 4.4346 4.4346 4.4346 4.4346 4.5240 4.5240 4.5240 4.5240 8.0522 8.0522 8.0522 8.0522 9.5213 9.5213 9.5213 9.5213 k = 0.5000 0.2887 0.3039 ( 4056 PWs) bands (ev): -7.7593 -7.7593 -7.7593 -7.7593 -0.0121 -0.0121 -0.0121 -0.0121 1.6877 1.6877 1.6877 1.6877 2.1079 2.1079 2.1079 2.1079 3.6998 3.6998 3.6998 3.6998 3.8611 3.8611 3.8611 3.8611 3.9445 3.9445 3.9445 3.9445 4.4346 4.4346 4.4346 4.4346 4.5240 4.5240 4.5240 4.5240 8.0522 8.0522 8.0522 8.0522 9.5213 9.5213 9.5213 9.5213 k = 0.4933 0.3002 0.3039 ( 4052 PWs) bands (ev): -7.7592 -7.7592 -7.7590 -7.7590 -0.0162 -0.0162 -0.0067 -0.0067 1.6710 1.6710 1.7016 1.7016 2.0979 2.0979 2.1170 2.1170 3.6949 3.6949 3.7046 3.7046 3.8565 3.8565 3.8658 3.8658 3.9413 3.9413 3.9476 3.9476 4.4254 4.4254 4.4410 4.4410 4.5146 4.5146 4.5331 4.5331 8.0529 8.0529 8.0607 8.0607 9.5201 9.5201 9.5286 9.5286 k = 0.4867 0.3118 0.3039 ( 4044 PWs) bands (ev): -7.7587 -7.7587 -7.7585 -7.7585 -0.0190 -0.0190 0.0001 0.0001 1.6516 1.6516 1.7126 1.7126 2.0872 2.0872 2.1250 2.1250 3.6899 3.6899 3.7092 3.7092 3.8521 3.8521 3.8705 3.8705 3.9380 3.9380 3.9507 3.9507 4.4143 4.4143 4.4435 4.4435 4.5062 4.5062 4.5411 4.5411 8.0624 8.0624 8.0779 8.0779 9.5249 9.5249 9.5419 9.5419 k = 0.4800 0.3233 0.3039 ( 4048 PWs) bands (ev): -7.7580 -7.7580 -7.7576 -7.7576 -0.0205 -0.0205 0.0083 0.0083 1.6295 1.6295 1.7205 1.7205 2.0760 2.0760 2.1321 2.1321 3.6846 3.6846 3.7137 3.7137 3.8478 3.8478 3.8751 3.8751 3.9344 3.9344 3.9537 3.9537 4.4013 4.4013 4.4403 4.4403 4.5008 4.5008 4.5476 4.5476 8.0805 8.0805 8.1035 8.1035 9.5359 9.5359 9.5614 9.5614 k = 0.4733 0.3349 0.3039 ( 4048 PWs) bands (ev): -7.7569 -7.7569 -7.7564 -7.7564 -0.0207 -0.0207 0.0179 0.0179 1.6049 1.6049 1.7252 1.7252 2.0647 2.0647 2.1382 2.1382 3.6792 3.6792 3.7181 3.7181 3.8438 3.8438 3.8796 3.8796 3.9307 3.9307 3.9568 3.9568 4.3868 4.3868 4.4310 4.4310 4.4993 4.4993 4.5529 4.5529 8.1064 8.1064 8.1367 8.1367 9.5532 9.5532 9.5875 9.5875 k = 0.4667 0.3464 0.3039 ( 4052 PWs) bands (ev): -7.7555 -7.7555 -7.7549 -7.7549 -0.0199 -0.0199 0.0288 0.0288 1.5776 1.5776 1.7263 1.7263 2.0536 2.0536 2.1433 2.1433 3.6735 3.6735 3.7223 3.7223 3.8402 3.8402 3.8839 3.8839 3.9268 3.9268 3.9598 3.9598 4.3710 4.3710 4.4169 4.4169 4.5007 4.5007 4.5568 4.5568 8.1391 8.1391 8.1765 8.1765 9.5772 9.5772 9.6202 9.6202 k = 0.4600 0.3580 0.3039 ( 4044 PWs) bands (ev): -7.7538 -7.7538 -7.7531 -7.7531 -0.0179 -0.0179 0.0411 0.0411 1.5479 1.5479 1.7238 1.7238 2.0433 2.0433 2.1477 2.1477 3.6675 3.6675 3.7264 3.7264 3.8370 3.8370 3.8879 3.8879 3.9227 3.9227 3.9631 3.9631 4.3539 4.3539 4.4002 4.4002 4.5036 4.5036 4.5597 4.5597 8.1776 8.1776 8.2216 8.2216 9.6081 9.6081 9.6601 9.6601 k = 0.4533 0.3695 0.3039 ( 4048 PWs) bands (ev): -7.7519 -7.7519 -7.7510 -7.7510 -0.0149 -0.0149 0.0547 0.0547 1.5158 1.5158 1.7173 1.7173 2.0342 2.0342 2.1513 2.1513 3.6613 3.6613 3.7302 3.7302 3.8342 3.8342 3.8914 3.8914 3.9187 3.9187 3.9665 3.9665 4.3358 4.3358 4.3822 4.3822 4.5069 4.5069 4.5617 4.5617 8.2205 8.2205 8.2706 8.2706 9.6464 9.6464 9.7073 9.7073 k = 0.4467 0.3811 0.3039 ( 4052 PWs) bands (ev): -7.7497 -7.7497 -7.7487 -7.7487 -0.0111 -0.0111 0.0697 0.0697 1.4814 1.4814 1.7069 1.7069 2.0266 2.0266 2.1544 2.1544 3.6549 3.6549 3.7338 3.7338 3.8320 3.8320 3.8940 3.8940 3.9149 3.9149 3.9701 3.9701 4.3169 4.3169 4.3638 4.3638 4.5103 4.5103 4.5629 4.5629 8.2665 8.2665 8.3221 8.3221 9.6924 9.6924 9.7621 9.7621 k = 0.4400 0.3926 0.3039 ( 4050 PWs) bands (ev): -7.7473 -7.7473 -7.7462 -7.7462 -0.0064 -0.0064 0.0858 0.0858 1.4450 1.4450 1.6927 1.6927 2.0207 2.0207 2.1570 2.1570 3.6482 3.6482 3.7371 3.7371 3.8304 3.8304 3.8950 3.8950 3.9122 3.9122 3.9741 3.9741 4.2975 4.2975 4.3456 4.3456 4.5135 4.5135 4.5636 4.5636 8.3141 8.3141 8.3746 8.3746 9.7463 9.7463 9.8245 9.8245 k = 0.4333 0.4041 0.3039 ( 4050 PWs) bands (ev): -7.7447 -7.7447 -7.7435 -7.7435 -0.0011 -0.0011 0.1032 0.1032 1.4067 1.4067 1.6750 1.6750 2.0166 2.0166 2.1593 2.1593 3.6414 3.6414 3.7402 3.7402 3.8293 3.8293 3.8935 3.8935 3.9115 3.9115 3.9783 3.9783 4.2780 4.2780 4.3278 4.3278 4.5166 4.5166 4.5638 4.5638 8.3620 8.3620 8.4267 8.4267 9.8082 9.8082 9.8945 9.8945 k = 0.4267 0.4157 0.3039 ( 4054 PWs) bands (ev): -7.7420 -7.7420 -7.7407 -7.7407 0.0047 0.0047 0.1215 0.1215 1.3669 1.3669 1.6545 1.6545 2.0140 2.0140 2.1612 2.1612 3.6344 3.6344 3.7429 3.7429 3.8287 3.8287 3.8897 3.8897 3.9125 3.9125 3.9828 3.9828 4.2586 4.2586 4.3107 4.3107 4.5194 4.5194 4.5637 4.5637 8.4091 8.4091 8.4772 8.4772 9.8778 9.8778 9.9716 9.9716 k = 0.4200 0.4272 0.3039 ( 4052 PWs) bands (ev): -7.7391 -7.7391 -7.7377 -7.7377 0.0110 0.0110 0.1409 0.1409 1.3260 1.3260 1.6317 1.6317 2.0128 2.0128 2.1629 2.1629 3.6274 3.6274 3.7454 3.7454 3.8287 3.8287 3.8849 3.8849 3.9143 3.9143 3.9878 3.9878 4.2398 4.2398 4.2945 4.2945 4.5219 4.5219 4.5634 4.5634 8.4544 8.4544 8.5250 8.5250 9.9544 9.9544 10.0547 10.0547 k = 0.4133 0.4388 0.3039 ( 4048 PWs) bands (ev): -7.7362 -7.7362 -7.7347 -7.7347 0.0175 0.0175 0.1610 0.1610 1.2842 1.2842 1.6073 1.6073 2.0127 2.0127 2.1645 2.1645 3.6205 3.6205 3.7475 3.7475 3.8290 3.8290 3.8796 3.8796 3.9162 3.9162 3.9930 3.9930 4.2216 4.2216 4.2793 4.2793 4.5241 4.5241 4.5630 4.5630 8.4969 8.4969 8.5694 8.5694 10.0370 10.0370 10.1422 10.1422 k = 0.4067 0.4503 0.3039 ( 4048 PWs) bands (ev): -7.7332 -7.7332 -7.7316 -7.7316 0.0241 0.0241 0.1818 0.1818 1.2421 1.2421 1.5821 1.5821 2.0136 2.0136 2.1660 2.1660 3.6136 3.6136 3.7493 3.7493 3.8293 3.8293 3.8745 3.8745 3.9181 3.9181 3.9987 3.9987 4.2043 4.2043 4.2651 4.2651 4.5261 4.5261 4.5625 4.5625 8.5362 8.5362 8.6098 8.6098 10.1237 10.1237 10.2320 10.2320 k = 0.4000 0.4619 0.3039 ( 4052 PWs) bands (ev): -7.7303 -7.7303 -7.7286 -7.7286 0.0306 0.0306 0.2030 0.2030 1.2002 1.2002 1.5566 1.5566 2.0150 2.0150 2.1673 2.1673 3.6069 3.6069 3.7509 3.7509 3.8293 3.8293 3.8698 3.8698 3.9198 3.9198 4.0046 4.0046 4.1879 4.1879 4.2519 4.2519 4.5277 4.5277 4.5620 4.5620 8.5717 8.5717 8.6460 8.6460 10.2122 10.2122 10.3205 10.3205 k = 0.3933 0.4734 0.3039 ( 4056 PWs) bands (ev): -7.7274 -7.7274 -7.7256 -7.7256 0.0368 0.0368 0.2243 0.2243 1.1589 1.1589 1.5317 1.5317 2.0168 2.0168 2.1686 2.1686 3.6006 3.6006 3.7523 3.7523 3.8286 3.8286 3.8661 3.8661 3.9214 3.9214 4.0108 4.0108 4.1726 4.1726 4.2398 4.2398 4.5291 4.5291 4.5614 4.5614 8.6034 8.6034 8.6779 8.6779 10.2990 10.2990 10.4036 10.4036 k = 0.3867 0.4850 0.3039 ( 4058 PWs) bands (ev): -7.7246 -7.7246 -7.7227 -7.7227 0.0427 0.0427 0.2455 0.2455 1.1189 1.1189 1.5078 1.5078 2.0189 2.0189 2.1699 2.1699 3.5946 3.5946 3.7536 3.7536 3.8270 3.8270 3.8638 3.8638 3.9229 3.9229 4.0173 4.0173 4.1583 4.1583 4.2289 4.2289 4.5303 4.5303 4.5609 4.5609 8.6310 8.6310 8.7053 8.7053 10.3796 10.3796 10.4768 10.4768 k = 0.3800 0.4965 0.3039 ( 4058 PWs) bands (ev): -7.7219 -7.7219 -7.7200 -7.7200 0.0481 0.0481 0.2661 0.2661 1.0808 1.0808 1.4855 1.4855 2.0211 2.0211 2.1710 2.1710 3.5891 3.5891 3.7548 3.7548 3.8243 3.8243 3.8628 3.8628 3.9243 3.9243 4.0239 4.0239 4.1450 4.1450 4.2191 4.2191 4.5312 4.5312 4.5604 4.5604 8.6545 8.6545 8.7285 8.7285 10.4475 10.4475 10.5372 10.5372 k = 0.3733 0.5081 0.3039 ( 4070 PWs) bands (ev): -7.7195 -7.7195 -7.7175 -7.7175 0.0527 0.0527 0.2857 0.2857 1.0455 1.0455 1.4653 1.4653 2.0233 2.0233 2.1721 2.1721 3.5841 3.5841 3.7558 3.7558 3.8207 3.8207 3.8628 3.8628 3.9255 3.9255 4.0307 4.0307 4.1326 4.1326 4.2104 4.2104 4.5319 4.5319 4.5599 4.5599 8.6741 8.6741 8.7477 8.7477 10.4960 10.4960 10.5860 10.5860 k = 0.3667 0.5196 0.3039 ( 4060 PWs) bands (ev): -7.7172 -7.7172 -7.7152 -7.7152 0.0567 0.0567 0.3038 0.3038 1.0136 1.0136 1.4476 1.4476 2.0253 2.0253 2.1731 2.1731 3.5798 3.5798 3.7570 3.7570 3.8169 3.8169 3.8636 3.8636 3.9268 3.9268 4.0377 4.0377 4.1212 4.1212 4.2031 4.2031 4.5324 4.5324 4.5596 4.5596 8.6899 8.6899 8.7630 8.7630 10.5229 10.5229 10.6246 10.6246 k = 0.3600 0.5312 0.3039 ( 4068 PWs) bands (ev): -7.7153 -7.7153 -7.7133 -7.7133 0.0598 0.0598 0.3196 0.3196 0.9860 0.9860 1.4328 1.4328 2.0271 2.0271 2.1739 2.1739 3.5761 3.5761 3.7580 3.7580 3.8131 3.8131 3.8647 3.8647 3.9278 3.9278 4.0447 4.0447 4.1107 4.1107 4.1968 4.1968 4.5327 4.5327 4.5592 4.5592 8.7020 8.7020 8.7747 8.7747 10.5338 10.5338 10.6522 10.6522 k = 0.3533 0.5427 0.3039 ( 4072 PWs) bands (ev): -7.7137 -7.7137 -7.7117 -7.7117 0.0621 0.0621 0.3326 0.3326 0.9636 0.9636 1.4210 1.4210 2.0287 2.0287 2.1746 2.1746 3.5732 3.5732 3.7589 3.7589 3.8097 3.8097 3.8658 3.8658 3.9287 3.9287 4.0517 4.0517 4.1010 4.1010 4.1919 4.1919 4.5329 4.5329 4.5590 4.5590 8.7109 8.7109 8.7832 8.7832 10.5360 10.5360 10.6690 10.6690 k = 0.3467 0.5543 0.3039 ( 4072 PWs) bands (ev): -7.7126 -7.7126 -7.7105 -7.7105 0.0636 0.0636 0.3422 0.3422 0.9471 0.9471 1.4126 1.4126 2.0298 2.0298 2.1752 2.1752 3.5711 3.5711 3.7597 3.7597 3.8070 3.8070 3.8667 3.8667 3.9293 3.9293 4.0586 4.0586 4.0922 4.0922 4.1884 4.1884 4.5330 4.5330 4.5588 4.5588 8.7167 8.7167 8.7887 8.7887 10.5348 10.5348 10.6776 10.6776 k = 0.3400 0.5658 0.3039 ( 4068 PWs) bands (ev): -7.7118 -7.7118 -7.7097 -7.7097 0.0644 0.0644 0.3480 0.3480 0.9371 0.9371 1.4075 1.4075 2.0305 2.0305 2.1755 2.1755 3.5698 3.5698 3.7602 3.7602 3.8053 3.8053 3.8673 3.8673 3.9298 3.9298 4.0649 4.0649 4.0849 4.0849 4.1862 4.1862 4.5331 4.5331 4.5587 4.5587 8.7199 8.7199 8.7917 8.7917 10.5329 10.5329 10.6813 10.6813 k = 0.3333 0.5774 0.3039 ( 4074 PWs) bands (ev): -7.7116 -7.7116 -7.7095 -7.7095 0.0646 0.0646 0.3499 0.3499 0.9338 0.9338 1.4058 1.4058 2.0308 2.0308 2.1756 2.1756 3.5693 3.5693 3.7604 3.7604 3.8046 3.8046 3.8675 3.8675 3.9299 3.9299 4.0683 4.0683 4.0811 4.0811 4.1854 4.1854 4.5331 4.5331 4.5587 4.5587 8.7209 8.7209 8.7926 8.7926 10.5322 10.5322 10.6822 10.6822 k = 0.3333 0.5774 0.3039 ( 4074 PWs) bands (ev): -7.7116 -7.7116 -7.7095 -7.7095 0.0646 0.0646 0.3499 0.3499 0.9338 0.9338 1.4058 1.4058 2.0308 2.0308 2.1756 2.1756 3.5693 3.5693 3.7604 3.7604 3.8046 3.8046 3.8675 3.8675 3.9299 3.9299 4.0683 4.0683 4.0811 4.0811 4.1854 4.1854 4.5331 4.5331 4.5587 4.5587 8.7209 8.7209 8.7926 8.7926 10.5322 10.5322 10.6822 10.6822 k = 0.3265 0.5656 0.3039 ( 4072 PWs) bands (ev): -7.7118 -7.7118 -7.7098 -7.7098 0.0645 0.0645 0.3481 0.3481 0.9371 0.9371 1.4075 1.4075 2.0305 2.0305 2.1755 2.1755 3.5698 3.5698 3.7602 3.7602 3.8053 3.8053 3.8673 3.8673 3.9298 3.9298 4.0650 4.0650 4.0848 4.0848 4.1862 4.1862 4.5331 4.5331 4.5587 4.5587 8.7200 8.7200 8.7918 8.7918 10.5331 10.5331 10.6814 10.6814 k = 0.3197 0.5538 0.3039 ( 4064 PWs) bands (ev): -7.7127 -7.7127 -7.7106 -7.7106 0.0641 0.0641 0.3430 0.3430 0.9468 0.9468 1.4126 1.4126 2.0297 2.0297 2.1751 2.1751 3.5712 3.5712 3.7596 3.7596 3.8073 3.8073 3.8666 3.8666 3.9294 3.9294 4.0593 4.0593 4.0917 4.0917 4.1885 4.1885 4.5331 4.5331 4.5589 4.5589 8.7177 8.7177 8.7898 8.7898 10.5355 10.5355 10.6788 10.6788 k = 0.3129 0.5420 0.3039 ( 4066 PWs) bands (ev): -7.7142 -7.7142 -7.7122 -7.7122 0.0638 0.0638 0.3355 0.3355 0.9620 0.9620 1.4207 1.4207 2.0282 2.0282 2.1744 2.1744 3.5735 3.5735 3.7587 3.7587 3.8105 3.8105 3.8654 3.8654 3.9287 3.9287 4.0535 4.0535 4.0994 4.0994 4.1924 4.1924 4.5332 4.5332 4.5591 4.5591 8.7145 8.7145 8.7871 8.7871 10.5390 10.5390 10.6737 10.6737 k = 0.3061 0.5302 0.3039 ( 4066 PWs) bands (ev): -7.7164 -7.7164 -7.7143 -7.7143 0.0639 0.0639 0.3266 0.3266 0.9819 0.9819 1.4318 1.4318 2.0262 2.0262 2.1733 2.1733 3.5767 3.5767 3.7575 3.7575 3.8146 3.8146 3.8637 3.8637 3.9281 3.9281 4.0480 4.0480 4.1078 4.1078 4.1976 4.1976 4.5334 4.5334 4.5595 4.5595 8.7107 8.7107 8.7840 8.7840 10.5423 10.5423 10.6651 10.6651 k = 0.2993 0.5184 0.3039 ( 4066 PWs) bands (ev): -7.7192 -7.7192 -7.7172 -7.7172 0.0645 0.0645 0.3171 0.3171 1.0054 1.0054 1.4454 1.4454 2.0235 2.0235 2.1719 2.1719 3.5808 3.5808 3.7564 3.7564 3.8193 3.8193 3.8619 3.8619 3.9275 3.9275 4.0430 4.0430 4.1167 4.1167 4.2043 4.2043 4.5336 4.5336 4.5600 4.5600 8.7069 8.7069 8.7812 8.7812 10.5441 10.5441 10.6524 10.6524 k = 0.2925 0.5067 0.3039 ( 4058 PWs) bands (ev): -7.7228 -7.7228 -7.7208 -7.7208 0.0661 0.0661 0.3078 0.3078 1.0319 1.0319 1.4612 1.4612 2.0202 2.0202 2.1702 2.1702 3.5858 3.5858 3.7552 3.7552 3.8239 3.8239 3.8603 3.8603 3.9274 3.9274 4.0385 4.0385 4.1263 4.1263 4.2122 4.2122 4.5340 4.5340 4.5607 4.5607 8.7033 8.7033 8.7789 8.7789 10.5424 10.5424 10.6356 10.6356 k = 0.2857 0.4949 0.3039 ( 4050 PWs) bands (ev): -7.7271 -7.7271 -7.7251 -7.7251 0.0688 0.0688 0.2995 0.2995 1.0604 1.0604 1.4790 1.4790 2.0163 2.0163 2.1681 2.1681 3.5915 3.5915 3.7541 3.7541 3.8275 3.8275 3.8598 3.8598 3.9279 3.9279 4.0346 4.0346 4.1367 4.1367 4.2212 4.2212 4.5346 4.5346 4.5616 4.5616 8.7002 8.7002 8.7775 8.7775 10.5350 10.5350 10.6160 10.6160 k = 0.2789 0.4831 0.3039 ( 4054 PWs) bands (ev): -7.7321 -7.7321 -7.7302 -7.7302 0.0729 0.0729 0.2925 0.2925 1.0905 1.0905 1.4983 1.4983 2.0118 2.0118 2.1656 2.1656 3.5979 3.5979 3.7532 3.7532 3.8286 3.8286 3.8615 3.8615 3.9293 3.9293 4.0315 4.0315 4.1477 4.1477 4.2314 4.2314 4.5353 4.5353 4.5627 4.5627 8.6980 8.6980 8.7772 8.7772 10.5199 10.5199 10.5953 10.5953 k = 0.2721 0.4713 0.3039 ( 4050 PWs) bands (ev): -7.7379 -7.7379 -7.7360 -7.7360 0.0787 0.0787 0.2875 0.2875 1.1215 1.1215 1.5188 1.5188 2.0069 2.0069 2.1628 2.1628 3.6049 3.6049 3.7524 3.7524 3.8269 3.8269 3.8654 3.8654 3.9320 3.9320 4.0293 4.0293 4.1596 4.1596 4.2425 4.2425 4.5363 4.5363 4.5641 4.5641 8.6968 8.6968 8.7783 8.7783 10.4965 10.4965 10.5743 10.5743 k = 0.2653 0.4595 0.3039 ( 4050 PWs) bands (ev): -7.7444 -7.7444 -7.7426 -7.7426 0.0861 0.0861 0.2846 0.2846 1.1531 1.1531 1.5402 1.5402 2.0015 2.0015 2.1597 2.1597 3.6124 3.6124 3.7519 3.7519 3.8232 3.8232 3.8704 3.8704 3.9365 3.9365 4.0283 4.0283 4.1723 4.1723 4.2546 4.2546 4.5375 4.5375 4.5658 4.5658 8.6969 8.6969 8.7809 8.7809 10.4665 10.4665 10.5521 10.5521 k = 0.2585 0.4477 0.3039 ( 4048 PWs) bands (ev): -7.7517 -7.7517 -7.7500 -7.7500 0.0955 0.0955 0.2842 0.2842 1.1847 1.1847 1.5620 1.5620 1.9958 1.9958 2.1563 2.1563 3.6201 3.6201 3.7515 3.7515 3.8184 3.8184 3.8752 3.8752 3.9431 3.9431 4.0287 4.0287 4.1859 4.1859 4.2676 4.2676 4.5390 4.5390 4.5678 4.5678 8.6982 8.6982 8.7852 8.7852 10.4323 10.4323 10.5277 10.5277 k = 0.2517 0.4360 0.3039 ( 4044 PWs) bands (ev): -7.7597 -7.7597 -7.7580 -7.7580 0.1070 0.1070 0.2864 0.2864 1.2161 1.2161 1.5840 1.5840 1.9900 1.9900 2.1527 2.1527 3.6280 3.6280 3.7514 3.7514 3.8130 3.8130 3.8789 3.8789 3.9520 3.9520 4.0309 4.0309 4.2005 4.2005 4.2815 4.2815 4.5409 4.5409 4.5702 4.5702 8.7009 8.7009 8.7912 8.7912 10.3956 10.3956 10.5005 10.5005 k = 0.2449 0.4242 0.3039 ( 4036 PWs) bands (ev): -7.7684 -7.7684 -7.7668 -7.7668 0.1205 0.1205 0.2912 0.2912 1.2470 1.2470 1.6058 1.6058 1.9840 1.9840 2.1488 2.1488 3.6359 3.6359 3.7515 3.7515 3.8075 3.8075 3.8813 3.8813 3.9633 3.9633 4.0350 4.0350 4.2159 4.2159 4.2964 4.2964 4.5433 4.5433 4.5731 4.5731 8.7051 8.7051 8.7989 8.7989 10.3578 10.3578 10.4706 10.4706 k = 0.2381 0.4124 0.3039 ( 4042 PWs) bands (ev): -7.7778 -7.7778 -7.7762 -7.7762 0.1362 0.1362 0.2988 0.2988 1.2771 1.2771 1.6269 1.6269 1.9783 1.9783 2.1447 2.1447 3.6435 3.6435 3.7517 3.7517 3.8020 3.8020 3.8822 3.8822 3.9765 3.9765 4.0414 4.0414 4.2322 4.2322 4.3120 4.3120 4.5461 4.5461 4.5764 4.5764 8.7105 8.7105 8.8083 8.8083 10.3194 10.3194 10.4384 10.4384 k = 0.2313 0.4006 0.3039 ( 4042 PWs) bands (ev): -7.7878 -7.7878 -7.7863 -7.7863 0.1540 0.1540 0.3091 0.3091 1.3062 1.3062 1.6471 1.6471 1.9729 1.9729 2.1405 2.1405 3.6508 3.6508 3.7520 3.7520 3.7970 3.7970 3.8820 3.8820 3.9914 3.9914 4.0500 4.0500 4.2495 4.2495 4.3285 4.3285 4.5497 4.5497 4.5804 4.5804 8.7173 8.7173 8.8193 8.8193 10.2810 10.2810 10.4042 10.4042 k = 0.2245 0.3888 0.3039 ( 4046 PWs) bands (ev): -7.7985 -7.7985 -7.7971 -7.7971 0.1739 0.1739 0.3221 0.3221 1.3341 1.3341 1.6661 1.6661 1.9681 1.9681 2.1363 2.1363 3.6577 3.6577 3.7522 3.7522 3.7925 3.7925 3.8808 3.8808 4.0077 4.0077 4.0610 4.0610 4.2676 4.2676 4.3458 4.3458 4.5542 4.5542 4.5851 4.5851 8.7252 8.7252 8.8319 8.8319 10.2427 10.2427 10.3684 10.3684 k = 0.2177 0.3770 0.3039 ( 4046 PWs) bands (ev): -7.8097 -7.8097 -7.8084 -7.8084 0.1958 0.1958 0.3377 0.3377 1.3607 1.3607 1.6833 1.6833 1.9643 1.9643 2.1320 2.1320 3.6640 3.6640 3.7523 3.7523 3.7889 3.7889 3.8788 3.8788 4.0252 4.0252 4.0741 4.0741 4.2866 4.2866 4.3637 4.3637 4.5598 4.5598 4.5907 4.5907 8.7341 8.7341 8.8457 8.8457 10.2045 10.2045 10.3312 10.3312 k = 0.2109 0.3653 0.3039 ( 4052 PWs) bands (ev): -7.8215 -7.8215 -7.8202 -7.8202 0.2196 0.2196 0.3558 0.3558 1.3860 1.3860 1.6987 1.6987 1.9618 1.9618 2.1278 2.1278 3.6699 3.6699 3.7519 3.7519 3.7863 3.7863 3.8762 3.8762 4.0438 4.0438 4.0890 4.0890 4.3062 4.3062 4.3820 4.3820 4.5668 4.5668 4.5972 4.5972 8.7438 8.7438 8.8608 8.8608 10.1663 10.1663 10.2926 10.2926 k = 0.2041 0.3535 0.3039 ( 4048 PWs) bands (ev): -7.8338 -7.8338 -7.8325 -7.8325 0.2452 0.2452 0.3763 0.3763 1.4097 1.4097 1.7118 1.7118 1.9607 1.9607 2.1238 2.1238 3.6752 3.6752 3.7511 3.7511 3.7847 3.7847 3.8733 3.8733 4.0635 4.0635 4.1056 4.1056 4.3265 4.3265 4.4005 4.4005 4.5757 4.5757 4.6051 4.6051 8.7542 8.7542 8.8768 8.8768 10.1281 10.1281 10.2527 10.2527 k = 0.1973 0.3417 0.3039 ( 4040 PWs) bands (ev): -7.8464 -7.8464 -7.8453 -7.8453 0.2724 0.2724 0.3989 0.3989 1.4320 1.4320 1.7225 1.7225 1.9614 1.9614 2.1199 2.1199 3.6802 3.6802 3.7499 3.7499 3.7841 3.7841 3.8701 3.8701 4.0841 4.0841 4.1235 4.1235 4.3472 4.3472 4.4188 4.4188 4.5867 4.5867 4.6144 4.6144 8.7648 8.7648 8.8935 8.8935 10.0894 10.0894 10.2116 10.2116 k = 0.1905 0.3299 0.3039 ( 4032 PWs) bands (ev): -7.8595 -7.8595 -7.8584 -7.8584 0.3009 0.3009 0.4234 0.4234 1.4528 1.4528 1.7310 1.7310 1.9638 1.9638 2.1163 2.1163 3.6848 3.6848 3.7484 3.7484 3.7844 3.7844 3.8667 3.8667 4.1056 4.1056 4.1423 4.1423 4.3681 4.3681 4.4366 4.4366 4.6004 4.6004 4.6256 4.6256 8.7755 8.7755 8.9106 8.9106 10.0503 10.0503 10.1694 10.1694 k = 0.1837 0.3181 0.3039 ( 4028 PWs) bands (ev): -7.8729 -7.8729 -7.8718 -7.8718 0.3307 0.3307 0.4497 0.4497 1.4721 1.4721 1.7373 1.7373 1.9680 1.9680 2.1129 2.1129 3.6890 3.6890 3.7467 3.7467 3.7852 3.7852 3.8633 3.8633 4.1277 4.1277 4.1617 4.1617 4.3891 4.3891 4.4536 4.4536 4.6170 4.6170 4.6389 4.6389 8.7856 8.7856 8.9276 8.9276 10.0106 10.0106 10.1264 10.1264 k = 0.1769 0.3063 0.3039 ( 4022 PWs) bands (ev): -7.8865 -7.8865 -7.8854 -7.8854 0.3613 0.3613 0.4773 0.4773 1.4901 1.4901 1.7418 1.7418 1.9736 1.9736 2.1099 2.1099 3.6931 3.6931 3.7451 3.7451 3.7865 3.7865 3.8599 3.8599 4.1503 4.1503 4.1815 4.1815 4.4100 4.4100 4.4698 4.4698 4.6363 4.6363 4.6549 4.6549 8.7949 8.7949 8.9440 8.9440 9.9704 9.9704 10.0831 10.0831 k = 0.1701 0.2946 0.3039 ( 4030 PWs) bands (ev): -7.9003 -7.9003 -7.8992 -7.8992 0.3926 0.3926 0.5061 0.5061 1.5069 1.5069 1.7449 1.7449 1.9805 1.9805 2.1072 2.1072 3.6970 3.6970 3.7437 3.7437 3.7880 3.7880 3.8564 3.8564 4.1729 4.1729 4.2014 4.2014 4.4307 4.4307 4.4853 4.4853 4.6579 4.6579 4.6742 4.6742 8.8025 8.8025 8.9591 8.9591 9.9302 9.9302 10.0402 10.0402 k = 0.1633 0.2828 0.3039 ( 4030 PWs) bands (ev): -7.9142 -7.9142 -7.9132 -7.9132 0.4242 0.4242 0.5356 0.5356 1.5226 1.5226 1.7473 1.7473 1.9883 1.9883 2.1050 2.1050 3.7008 3.7008 3.7424 3.7424 3.7897 3.7897 3.8531 3.8531 4.1954 4.1954 4.2211 4.2211 4.4512 4.4512 4.5006 4.5006 4.6810 4.6810 4.6973 4.6973 8.8078 8.8078 8.9718 8.9718 9.8905 9.8905 9.9988 9.9988 k = 0.1565 0.2710 0.3039 ( 4034 PWs) bands (ev): -7.9281 -7.9281 -7.9272 -7.9272 0.4559 0.4559 0.5655 0.5655 1.5374 1.5374 1.7493 1.7493 1.9968 1.9968 2.1031 2.1031 3.7046 3.7046 3.7415 3.7415 3.7915 3.7915 3.8499 3.8499 4.2172 4.2172 4.2404 4.2404 4.4717 4.4717 4.5164 4.5164 4.7052 4.7052 4.7241 4.7241 8.8099 8.8099 8.9810 8.9810 9.8527 9.8527 9.9599 9.9599 k = 0.1497 0.2592 0.3039 ( 4046 PWs) bands (ev): -7.9420 -7.9420 -7.9411 -7.9411 0.4874 0.4874 0.5954 0.5954 1.5515 1.5515 1.7514 1.7514 2.0055 2.0055 2.1016 2.1016 3.7083 3.7083 3.7407 3.7407 3.7932 3.7932 3.8467 3.8467 4.2381 4.2381 4.2589 4.2589 4.4923 4.4923 4.5333 4.5333 4.7308 4.7308 4.7537 4.7537 8.8076 8.8076 8.9850 8.9850 9.8184 9.8184 9.9251 9.9251 k = 0.1429 0.2474 0.3039 ( 4046 PWs) bands (ev): -7.9559 -7.9559 -7.9550 -7.9550 0.5183 0.5183 0.6249 0.6249 1.5653 1.5653 1.7540 1.7540 2.0144 2.0144 2.1005 2.1005 3.7121 3.7121 3.7403 3.7403 3.7951 3.7951 3.8438 3.8438 4.2577 4.2577 4.2763 4.2763 4.5137 4.5137 4.5520 4.5520 4.7580 4.7580 4.7851 4.7851 8.7998 8.7998 8.9821 8.9821 9.7896 9.7896 9.8956 9.8956 k = 0.1361 0.2357 0.3039 ( 4046 PWs) bands (ev): -7.9696 -7.9696 -7.9687 -7.9687 0.5484 0.5484 0.6536 0.6536 1.5789 1.5789 1.7574 1.7574 2.0233 2.0233 2.0998 2.0998 3.7159 3.7159 3.7402 3.7402 3.7970 3.7970 3.8410 3.8410 4.2756 4.2756 4.2923 4.2923 4.5361 4.5361 4.5731 4.5731 4.7867 4.7867 4.8177 4.8177 8.7854 8.7854 8.9703 8.9703 9.7686 9.7686 9.8731 9.8731 k = 0.1293 0.2239 0.3039 ( 4050 PWs) bands (ev): -7.9831 -7.9831 -7.9822 -7.9822 0.5775 0.5775 0.6812 0.6812 1.5925 1.5925 1.7617 1.7617 2.0321 2.0321 2.0996 2.0996 3.7197 3.7197 3.7403 3.7403 3.7988 3.7988 3.8384 3.8384 4.2916 4.2916 4.3066 4.3066 4.5602 4.5602 4.5969 4.5969 4.8167 4.8167 4.8508 4.8508 8.7633 8.7633 8.9480 8.9480 9.7574 9.7574 9.8588 9.8588 k = 0.1224 0.2121 0.3039 ( 4058 PWs) bands (ev): -7.9963 -7.9963 -7.9955 -7.9955 0.6052 0.6052 0.7072 0.7072 1.6065 1.6065 1.7671 1.7671 2.0408 2.0408 2.0998 2.0998 3.7235 3.7235 3.7407 3.7407 3.8006 3.8006 3.8359 3.8359 4.3056 4.3056 4.3191 4.3191 4.5863 4.5863 4.6236 4.6236 4.8476 4.8476 4.8840 4.8840 8.7331 8.7331 8.9144 8.9144 9.7571 9.7571 9.8535 9.8535 k = 0.1156 0.2003 0.3039 ( 4046 PWs) bands (ev): -8.0091 -8.0091 -8.0084 -8.0084 0.6315 0.6315 0.7313 0.7313 1.6210 1.6210 1.7734 1.7734 2.0493 2.0493 2.1005 2.1005 3.7274 3.7274 3.7414 3.7414 3.8024 3.8024 3.8336 3.8336 4.3177 4.3177 4.3298 4.3298 4.6148 4.6148 4.6532 4.6532 4.8791 4.8791 4.9171 4.9171 8.6943 8.6943 8.8697 8.8697 9.7682 9.7682 9.8579 9.8579 k = 0.1088 0.1885 0.3039 ( 4042 PWs) bands (ev): -8.0216 -8.0216 -8.0208 -8.0208 0.6561 0.6561 0.7534 0.7534 1.6361 1.6361 1.7807 1.7807 2.0576 2.0576 2.1016 2.1016 3.7311 3.7311 3.7422 3.7422 3.8042 3.8042 3.8314 3.8314 4.3279 4.3279 4.3386 4.3386 4.6456 4.6456 4.6855 4.6855 4.9110 4.9110 4.9497 4.9497 8.6474 8.6474 8.8148 8.8148 9.7900 9.7900 9.8720 9.8720 k = 0.1020 0.1767 0.3039 ( 4050 PWs) bands (ev): -8.0336 -8.0336 -8.0329 -8.0329 0.6790 0.6790 0.7731 0.7731 1.6518 1.6518 1.7888 1.7888 2.0658 2.0658 2.1031 2.1031 3.7346 3.7346 3.7433 3.7433 3.8058 3.8058 3.8293 3.8293 4.3363 4.3363 4.3459 4.3459 4.6787 4.6787 4.7201 4.7201 4.9428 4.9428 4.9815 4.9815 8.5930 8.5930 8.7512 8.7512 9.8216 9.8216 9.8955 9.8955 k = 0.0952 0.1650 0.3039 ( 4054 PWs) bands (ev): -8.0451 -8.0451 -8.0444 -8.0444 0.7000 0.7000 0.7904 0.7904 1.6681 1.6681 1.7974 1.7974 2.0738 2.0738 2.1051 2.1051 3.7380 3.7380 3.7447 3.7447 3.8074 3.8074 3.8274 3.8274 4.3432 4.3432 4.3517 4.3517 4.7138 4.7138 4.7567 4.7567 4.9745 4.9745 5.0124 5.0124 8.5322 8.5322 8.6805 8.6805 9.8618 9.8618 9.9276 9.9276 k = 0.0884 0.1532 0.3039 ( 4054 PWs) bands (ev): -8.0560 -8.0560 -8.0554 -8.0554 0.7193 0.7193 0.8054 0.8054 1.6850 1.6850 1.8063 1.8063 2.0818 2.0818 2.1076 2.1076 3.7410 3.7410 3.7464 3.7464 3.8089 3.8089 3.8257 3.8257 4.3489 4.3489 4.3563 4.3563 4.7507 4.7507 4.7949 4.7949 5.0059 5.0059 5.0423 5.0423 8.4663 8.4663 8.6045 8.6045 9.9095 9.9095 9.9677 9.9677 k = 0.0816 0.1414 0.3039 ( 4054 PWs) bands (ev): -8.0663 -8.0663 -8.0657 -8.0657 0.7367 0.7367 0.8179 0.8179 1.7022 1.7022 1.8153 1.8153 2.0896 2.0896 2.1106 2.1106 3.7436 3.7436 3.7484 3.7484 3.8103 3.8103 3.8241 3.8241 4.3534 4.3534 4.3599 4.3599 4.7889 4.7889 4.8340 4.8340 5.0369 5.0369 5.0710 5.0710 8.3966 8.3966 8.5248 8.5248 9.9636 9.9636 10.0147 10.0147 k = 0.0748 0.1296 0.3039 ( 4058 PWs) bands (ev): -8.0760 -8.0760 -8.0754 -8.0754 0.7524 0.7524 0.8282 0.8282 1.7195 1.7195 1.8240 1.8240 2.0974 2.0974 2.1140 2.1140 3.7457 3.7457 3.7508 3.7508 3.8115 3.8115 3.8227 3.8227 4.3571 4.3571 4.3626 4.3626 4.8277 4.8277 4.8733 4.8733 5.0673 5.0673 5.0987 5.0987 8.3245 8.3245 8.4428 8.4428 10.0231 10.0231 10.0680 10.0680 k = 0.0680 0.1178 0.3039 ( 4056 PWs) bands (ev): -8.0849 -8.0849 -8.0844 -8.0844 0.7664 0.7664 0.8364 0.8364 1.7366 1.7366 1.8322 1.8322 2.1050 2.1050 2.1179 2.1179 3.7476 3.7476 3.7532 3.7532 3.8127 3.8127 3.8215 3.8215 4.3599 4.3599 4.3647 4.3647 4.8666 4.8666 4.9121 4.9121 5.0974 5.0974 5.1253 5.1253 8.2515 8.2515 8.3600 8.3600 10.0874 10.0874 10.1266 10.1266 k = 0.0612 0.1060 0.3039 ( 4062 PWs) bands (ev): -8.0931 -8.0931 -8.0927 -8.0927 0.7789 0.7789 0.8427 0.8427 1.7532 1.7532 1.8396 1.8396 2.1124 2.1124 2.1221 2.1221 3.7494 3.7494 3.7555 3.7555 3.8137 3.8137 3.8204 3.8204 4.3622 4.3622 4.3663 4.3663 4.9047 4.9047 4.9493 4.9493 5.1269 5.1269 5.1509 5.1509 8.1791 8.1791 8.2779 8.2779 10.1556 10.1556 10.1897 10.1897 k = 0.0544 0.0943 0.3039 ( 4066 PWs) bands (ev): -8.1006 -8.1006 -8.1002 -8.1002 0.7900 0.7900 0.8472 0.8472 1.7691 1.7691 1.8460 1.8460 2.1195 2.1195 2.1265 2.1265 3.7511 3.7511 3.7575 3.7575 3.8146 3.8146 3.8195 3.8195 4.3640 4.3640 4.3674 4.3674 4.9413 4.9413 4.9840 4.9840 5.1560 5.1560 5.1757 5.1757 8.1089 8.1089 8.1979 8.1979 10.2270 10.2270 10.2565 10.2565 k = 0.0476 0.0825 0.3039 ( 4062 PWs) bands (ev): -8.1072 -8.1072 -8.1069 -8.1069 0.7999 0.7999 0.8503 0.8503 1.7841 1.7841 1.8514 1.8514 2.1263 2.1263 2.1311 2.1311 3.7527 3.7527 3.7593 3.7593 3.8154 3.8154 3.8188 3.8188 4.3653 4.3653 4.3682 4.3682 4.9754 4.9754 5.0152 5.0152 5.1846 5.1846 5.1999 5.1999 8.0423 8.0423 8.1214 8.1214 10.3010 10.3010 10.3261 10.3261 k = 0.0408 0.0707 0.3039 ( 4074 PWs) bands (ev): -8.1131 -8.1131 -8.1128 -8.1128 0.8086 0.8086 0.8521 0.8521 1.7979 1.7979 1.8555 1.8555 2.1325 2.1325 2.1356 2.1356 3.7543 3.7543 3.7606 3.7606 3.8160 3.8160 3.8182 3.8182 4.3664 4.3664 4.3688 4.3688 5.0064 5.0064 5.0421 5.0421 5.2123 5.2123 5.2231 5.2231 7.9811 7.9811 8.0500 8.0500 10.3767 10.3767 10.3978 10.3978 k = 0.0340 0.0589 0.3039 ( 4074 PWs) bands (ev): -8.1180 -8.1180 -8.1178 -8.1178 0.8163 0.8163 0.8527 0.8527 1.8104 1.8104 1.8583 1.8583 2.1380 2.1380 2.1399 2.1399 3.7558 3.7558 3.7617 3.7617 3.8165 3.8165 3.8178 3.8178 4.3672 4.3672 4.3691 4.3691 5.0335 5.0335 5.0643 5.0643 5.2383 5.2383 5.2452 5.2452 7.9268 7.9268 7.9851 7.9851 10.4534 10.4534 10.4706 10.4706 k = 0.0272 0.0471 0.3039 ( 4066 PWs) bands (ev): -8.1221 -8.1221 -8.1219 -8.1219 0.8231 0.8231 0.8523 0.8523 1.8216 1.8216 1.8598 1.8598 2.1428 2.1428 2.1437 2.1437 3.7573 3.7573 3.7624 3.7624 3.8169 3.8169 3.8176 3.8176 4.3678 4.3678 4.3694 4.3694 5.0564 5.0564 5.0816 5.0816 5.2617 5.2617 5.2655 5.2655 7.8809 7.8809 7.9283 7.9283 10.5299 10.5299 10.5434 10.5434 k = 0.0204 0.0353 0.3039 ( 4080 PWs) bands (ev): -8.1253 -8.1253 -8.1251 -8.1251 0.8291 0.8291 0.8510 0.8510 1.8314 1.8314 1.8599 1.8599 2.1466 2.1466 2.1470 2.1470 3.7586 3.7586 3.7626 3.7626 3.8171 3.8171 3.8174 3.8174 4.3683 4.3683 4.3694 4.3694 5.0748 5.0748 5.0939 5.0939 5.2813 5.2813 5.2830 5.2830 7.8448 7.8448 7.8809 7.8809 10.6052 10.6052 10.6151 10.6151 k = 0.0136 0.0236 0.3039 ( 4096 PWs) bands (ev): -8.1276 -8.1276 -8.1275 -8.1275 0.8344 0.8344 0.8490 0.8490 1.8396 1.8396 1.8586 1.8586 2.1493 2.1493 2.1494 2.1494 3.7597 3.7597 3.7625 3.7625 3.8172 3.8172 3.8173 3.8173 4.3686 4.3686 4.3693 4.3693 5.0888 5.0888 5.1016 5.1016 5.2960 5.2960 5.2966 5.2966 7.8199 7.8199 7.8442 7.8442 10.6769 10.6769 10.6831 10.6831 k = 0.0068 0.0118 0.3039 ( 4096 PWs) bands (ev): -8.1289 -8.1289 -8.1289 -8.1289 0.8390 0.8390 0.8463 0.8463 1.8465 1.8465 1.8560 1.8560 2.1510 2.1510 2.1510 2.1510 3.7608 3.7608 3.7622 3.7622 3.8173 3.8173 3.8173 3.8173 4.3689 4.3689 4.3693 4.3693 5.0984 5.0984 5.1049 5.1049 5.3052 5.3052 5.3053 5.3053 7.8071 7.8071 7.8193 7.8193 10.7379 10.7379 10.7401 10.7401 k = 0.0000 0.0000 0.3039 ( 4096 PWs) bands (ev): -8.1294 -8.1294 -8.1294 -8.1294 0.8430 0.8430 0.8430 0.8430 1.8519 1.8519 1.8519 1.8519 2.1515 2.1515 2.1515 2.1515 3.7616 3.7616 3.7616 3.7616 3.8173 3.8173 3.8173 3.8173 4.3691 4.3691 4.3691 4.3691 5.1038 5.1038 5.1038 5.1038 5.3083 5.3083 5.3083 5.3083 7.8068 7.8068 7.8068 7.8068 10.7635 10.7635 10.7635 10.7635 k = 0.5000 0.2887 0.3039 ( 4056 PWs) bands (ev): -7.7593 -7.7593 -7.7593 -7.7593 -0.0121 -0.0121 -0.0121 -0.0121 1.6877 1.6877 1.6877 1.6877 2.1079 2.1079 2.1079 2.1079 3.6998 3.6998 3.6998 3.6998 3.8611 3.8611 3.8611 3.8611 3.9445 3.9445 3.9445 3.9445 4.4346 4.4346 4.4346 4.4346 4.5240 4.5240 4.5240 4.5240 8.0522 8.0522 8.0522 8.0522 9.5213 9.5213 9.5213 9.5213 k = 0.5000 0.2887 0.2907 ( 4058 PWs) bands (ev): -7.7653 -7.7653 -7.7532 -7.7532 -0.0227 -0.0227 0.0004 0.0004 1.6743 1.6743 1.6994 1.6994 2.0989 2.0989 2.1161 2.1161 3.6957 3.6957 3.7036 3.7036 3.8554 3.8554 3.8662 3.8662 3.9412 3.9412 3.9478 3.9478 4.4117 4.4117 4.4507 4.4507 4.5067 4.5067 4.5474 4.5474 8.0121 8.0121 8.0940 8.0940 9.5036 9.5036 9.5476 9.5476 k = 0.5000 0.2887 0.2775 ( 4048 PWs) bands (ev): -7.7713 -7.7713 -7.7472 -7.7472 -0.0314 -0.0314 0.0147 0.0147 1.6592 1.6592 1.7096 1.7096 2.0892 2.0892 2.1233 2.1233 3.6915 3.6915 3.7073 3.7073 3.8494 3.8494 3.8708 3.8708 3.9380 3.9380 3.9510 3.9510 4.3868 4.3868 4.4480 4.4480 4.5080 4.5080 4.5721 4.5721 7.9752 7.9752 8.1356 8.1356 9.4962 9.4962 9.5809 9.5809 k = 0.5000 0.2887 0.2643 ( 4060 PWs) bands (ev): -7.7773 -7.7773 -7.7413 -7.7413 -0.0380 -0.0380 0.0308 0.0308 1.6424 1.6424 1.7183 1.7183 2.0790 2.0790 2.1294 2.1294 3.6869 3.6869 3.7107 3.7107 3.8428 3.8428 3.8746 3.8746 3.9349 3.9349 3.9540 3.9540 4.3610 4.3610 4.4297 4.4297 4.5246 4.5246 4.5967 4.5967 7.9431 7.9431 8.1750 8.1750 9.5008 9.5008 9.6196 9.6196 k = 0.5000 0.2887 0.2511 ( 4066 PWs) bands (ev): -7.7833 -7.7833 -7.7355 -7.7355 -0.0427 -0.0427 0.0486 0.0486 1.6239 1.6239 1.7256 1.7256 2.0685 2.0685 2.1343 2.1343 3.6822 3.6822 3.7138 3.7138 3.8359 3.8359 3.8777 3.8777 3.9321 3.9321 3.9569 3.9569 4.3351 4.3351 4.4076 4.4076 4.5446 4.5446 4.6205 4.6205 7.9168 7.9168 8.2104 8.2104 9.5188 9.5188 9.6622 9.6622 k = 0.5000 0.2887 0.2379 ( 4072 PWs) bands (ev): -7.7891 -7.7891 -7.7298 -7.7298 -0.0454 -0.0454 0.0680 0.0680 1.6035 1.6035 1.7316 1.7316 2.0578 2.0578 2.1380 2.1380 3.6772 3.6772 3.7167 3.7167 3.8287 3.8287 3.8798 3.8798 3.9298 3.9298 3.9595 3.9595 4.3094 4.3094 4.3853 4.3853 4.5648 4.5648 4.6433 4.6433 7.8973 7.8973 8.2402 8.2402 9.5511 9.5511 9.7073 9.7073 k = 0.5000 0.2887 0.2247 ( 4068 PWs) bands (ev): -7.7948 -7.7948 -7.7243 -7.7243 -0.0462 -0.0462 0.0887 0.0887 1.5815 1.5815 1.7362 1.7362 2.0471 2.0471 2.1404 2.1404 3.6721 3.6721 3.7193 3.7193 3.8214 3.8214 3.8809 3.8809 3.9283 3.9283 3.9620 3.9620 4.2845 4.2845 4.3635 4.3635 4.5839 4.5839 4.6650 4.6650 7.8852 7.8852 8.2637 8.2637 9.5980 9.5980 9.7534 9.7534 k = 0.5000 0.2887 0.2114 ( 4062 PWs) bands (ev): -7.8003 -7.8003 -7.7189 -7.7189 -0.0452 -0.0452 0.1107 0.1107 1.5579 1.5579 1.7397 1.7397 2.0365 2.0365 2.1417 2.1417 3.6668 3.6668 3.7216 3.7216 3.8141 3.8141 3.8809 3.8809 3.9274 3.9274 3.9643 3.9643 4.2605 4.2605 4.3425 4.3425 4.6013 4.6013 4.6857 4.6857 7.8808 7.8808 8.2804 8.2804 9.6584 9.6584 9.7997 9.7997 k = 0.5000 0.2887 0.1982 ( 4058 PWs) bands (ev): -7.8056 -7.8056 -7.7137 -7.7137 -0.0424 -0.0424 0.1337 0.1337 1.5328 1.5328 1.7420 1.7420 2.0261 2.0261 2.1419 2.1419 3.6613 3.6613 3.7235 3.7235 3.8069 3.8069 3.8798 3.8798 3.9274 3.9274 3.9664 3.9664 4.2379 4.2379 4.3225 4.3225 4.6166 4.6166 4.7054 4.7054 7.8842 7.8842 8.2908 8.2908 9.7296 9.7296 9.8461 9.8461 k = 0.5000 0.2887 0.1850 ( 4058 PWs) bands (ev): -7.8108 -7.8108 -7.7088 -7.7088 -0.0379 -0.0379 0.1575 0.1575 1.5064 1.5064 1.7432 1.7432 2.0159 2.0159 2.1410 2.1410 3.6556 3.6556 3.7249 3.7249 3.7999 3.7999 3.8776 3.8776 3.9281 3.9281 3.9682 3.9682 4.2169 4.2169 4.3036 4.3036 4.6295 4.6295 4.7245 4.7245 7.8954 7.8954 8.2957 8.2957 9.8031 9.8031 9.8978 9.8978 k = 0.5000 0.2887 0.1718 ( 4058 PWs) bands (ev): -7.8157 -7.8157 -7.7040 -7.7040 -0.0320 -0.0320 0.1819 0.1819 1.4791 1.4791 1.7433 1.7433 2.0060 2.0060 2.1393 2.1393 3.6498 3.6498 3.7257 3.7257 3.7934 3.7934 3.8746 3.8746 3.9293 3.9293 3.9699 3.9699 4.1975 4.1975 4.2857 4.2857 4.6397 4.6397 4.7430 4.7430 7.9140 7.9140 8.2962 8.2962 9.8594 9.8594 9.9703 9.9703 k = 0.5000 0.2887 0.1586 ( 4066 PWs) bands (ev): -7.8203 -7.8203 -7.6996 -7.6996 -0.0246 -0.0246 0.2066 0.2066 1.4511 1.4511 1.7425 1.7425 1.9965 1.9965 2.1369 2.1369 3.6439 3.6439 3.7258 3.7258 3.7877 3.7877 3.8711 3.8711 3.9308 3.9308 3.9714 3.9714 4.1799 4.1799 4.2690 4.2690 4.6474 4.6474 4.7609 4.7609 7.9396 7.9396 8.2932 8.2932 9.8901 9.8901 10.0685 10.0685 k = 0.5000 0.2887 0.1454 ( 4064 PWs) bands (ev): -7.8247 -7.8247 -7.6954 -7.6954 -0.0162 -0.0162 0.2313 0.2313 1.4228 1.4228 1.7408 1.7408 1.9872 1.9872 2.1341 2.1341 3.6381 3.6381 3.7251 3.7251 3.7829 3.7829 3.8672 3.8672 3.9325 3.9325 3.9728 3.9728 4.1640 4.1640 4.2534 4.2534 4.6527 4.6527 4.7783 4.7783 7.9714 7.9714 8.2880 8.2880 9.9027 9.9027 10.1817 10.1817 k = 0.5000 0.2887 0.1322 ( 4064 PWs) bands (ev): -7.8287 -7.8287 -7.6916 -7.6916 -0.0068 -0.0068 0.2557 0.2557 1.3946 1.3946 1.7383 1.7383 1.9783 1.9783 2.1309 2.1309 3.6323 3.6323 3.7235 3.7235 3.7792 3.7792 3.8632 3.8632 3.9343 3.9343 3.9741 3.9741 4.1500 4.1500 4.2391 4.2391 4.6561 4.6561 4.7949 4.7949 8.0085 8.0085 8.2815 8.2815 9.9009 9.9009 10.3033 10.3033 k = 0.5000 0.2887 0.1189 ( 4060 PWs) bands (ev): -7.8325 -7.8325 -7.6880 -7.6880 0.0032 0.0032 0.2794 0.2794 1.3670 1.3670 1.7350 1.7350 1.9699 1.9699 2.1275 2.1275 3.6266 3.6266 3.7211 3.7211 3.7767 3.7767 3.8591 3.8591 3.9360 3.9360 3.9754 3.9754 4.1376 4.1376 4.2260 4.2260 4.6578 4.6578 4.8105 4.8105 8.0496 8.0496 8.2748 8.2748 9.8863 9.8863 10.4300 10.4300 k = 0.5000 0.2887 0.1057 ( 4078 PWs) bands (ev): -7.8359 -7.8359 -7.6848 -7.6848 0.0136 0.0136 0.3020 0.3020 1.3404 1.3404 1.7313 1.7313 1.9619 1.9619 2.1242 2.1242 3.6211 3.6211 3.7182 3.7182 3.7750 3.7750 3.8550 3.8550 3.9375 3.9375 3.9766 3.9766 4.1266 4.1266 4.2141 4.2141 4.6582 4.6582 4.8251 4.8251 8.0931 8.0931 8.2688 8.2688 9.8608 9.8608 10.5592 10.5592 k = 0.5000 0.2887 0.0925 ( 4076 PWs) bands (ev): -7.8389 -7.8389 -7.6820 -7.6820 0.0239 0.0239 0.3233 0.3233 1.3154 1.3154 1.7271 1.7271 1.9545 1.9545 2.1211 2.1211 3.6160 3.6160 3.7149 3.7149 3.7743 3.7743 3.8511 3.8511 3.9390 3.9390 3.9778 3.9778 4.1172 4.1172 4.2037 4.2037 4.6576 4.6576 4.8384 4.8384 8.1363 8.1363 8.2656 8.2656 9.8265 9.8265 10.6886 10.6886 k = 0.5000 0.2887 0.0793 ( 4072 PWs) bands (ev): -7.8416 -7.8416 -7.6795 -7.6795 0.0340 0.0340 0.3427 0.3427 1.2924 1.2924 1.7228 1.7228 1.9478 1.9478 2.1183 2.1183 3.6114 3.6114 3.7116 3.7116 3.7741 3.7741 3.8476 3.8476 3.9402 3.9402 3.9791 3.9791 4.1091 4.1091 4.1946 4.1946 4.6566 4.6566 4.8503 4.8503 8.1737 8.1737 8.2693 8.2693 9.7862 9.7862 10.8150 10.8150 k = 0.5000 0.2887 0.0661 ( 4068 PWs) bands (ev): -7.8438 -7.8438 -7.6773 -7.6773 0.0433 0.0433 0.3599 0.3599 1.2720 1.2720 1.7185 1.7185 1.9419 1.9419 2.1158 2.1158 3.6073 3.6073 3.7086 3.7086 3.7743 3.7743 3.8444 3.8444 3.9412 3.9412 3.9804 3.9804 4.1022 4.1022 4.1869 4.1869 4.6551 4.6551 4.8606 4.8606 8.1970 8.1970 8.2866 8.2866 9.7432 9.7432 10.9337 10.9337 k = 0.5000 0.2887 0.0529 ( 4066 PWs) bands (ev): -7.8457 -7.8457 -7.6756 -7.6756 0.0516 0.0516 0.3745 0.3745 1.2545 1.2545 1.7145 1.7145 1.9369 1.9369 2.1138 2.1138 3.6038 3.6038 3.7059 3.7059 3.7747 3.7747 3.8417 3.8417 3.9420 3.9420 3.9816 3.9816 4.0966 4.0966 4.1806 4.1806 4.6537 4.6537 4.8691 4.8691 8.2054 8.2054 8.3165 8.3165 9.7009 9.7009 11.0167 11.0167 k = 0.5000 0.2887 0.0396 ( 4062 PWs) bands (ev): -7.8472 -7.8472 -7.6742 -7.6742 0.0585 0.0585 0.3862 0.3862 1.2405 1.2405 1.7110 1.7110 1.9329 1.9329 2.1122 2.1122 3.6010 3.6010 3.7037 3.7037 3.7751 3.7751 3.8395 3.8395 3.9426 3.9426 3.9827 3.9827 4.0921 4.0921 4.1757 4.1757 4.6523 4.6523 4.8759 4.8759 8.2067 8.2067 8.3489 8.3489 9.6629 9.6629 11.0114 11.0114 k = 0.5000 0.2887 0.0264 ( 4070 PWs) bands (ev): -7.8482 -7.8482 -7.6732 -7.6732 0.0637 0.0637 0.3948 0.3948 1.2302 1.2302 1.7083 1.7083 1.9300 1.9300 2.1110 2.1110 3.5989 3.5989 3.7020 3.7020 3.7755 3.7755 3.8378 3.8378 3.9430 3.9430 3.9835 3.9835 4.0889 4.0889 4.1722 4.1722 4.6512 4.6512 4.8808 4.8808 8.2060 8.2060 8.3761 8.3761 9.6325 9.6325 10.9972 10.9972 k = 0.5000 0.2887 0.0132 ( 4070 PWs) bands (ev): -7.8489 -7.8489 -7.6726 -7.6726 0.0669 0.0669 0.4001 0.4001 1.2239 1.2239 1.7066 1.7066 1.9283 1.9283 2.1103 2.1103 3.5977 3.5977 3.7010 3.7010 3.7758 3.7758 3.8368 3.8368 3.9432 3.9432 3.9840 3.9840 4.0870 4.0870 4.1701 4.1701 4.6505 4.6505 4.8838 4.8838 8.2052 8.2052 8.3940 8.3940 9.6128 9.6128 10.9879 10.9879 k = 0.5000 0.2887-0.0000 ( 4072 PWs) bands (ev): -7.8491 -7.8491 -7.6724 -7.6724 0.0679 0.0679 0.4018 0.4018 1.2218 1.2218 1.7061 1.7061 1.9277 1.9277 2.1101 2.1101 3.5972 3.5972 3.7007 3.7007 3.7758 3.7758 3.8365 3.8365 3.9433 3.9433 3.9842 3.9842 4.0863 4.0863 4.1694 4.1694 4.6502 4.6502 4.8848 4.8848 8.2048 8.2048 8.4003 8.4003 9.6060 9.6060 10.9848 10.9848 k = 0.3333 0.5774-0.0000 ( 4059 PWs) bands (ev): -7.7166 -7.7139 -7.7130 -7.7130 0.2648 0.4579 0.6864 0.6864 0.8920 0.8920 1.4604 1.4604 1.5254 1.7405 1.7405 1.7480 3.5454 3.5454 3.5460 3.7274 3.7274 3.7886 3.8019 3.8019 3.9169 3.9169 4.0535 4.0650 4.0650 4.1895 4.3446 4.3446 4.3601 4.4043 4.4144 4.4144 8.9311 8.9311 9.4173 9.8623 9.9214 9.9214 11.7935 11.9270 k = 0.3333 0.5774 0.0132 ( 4053 PWs) bands (ev): -7.7166 -7.7139 -7.7130 -7.7130 0.2635 0.4554 0.6846 0.6846 0.8914 0.8914 1.4608 1.4608 1.5284 1.7429 1.7429 1.7497 3.5456 3.5456 3.5466 3.7279 3.7279 3.7890 3.8020 3.8020 3.9171 3.9171 4.0533 4.0649 4.0649 4.1891 4.3448 4.3448 4.3608 4.4050 4.4139 4.4139 8.9349 8.9349 9.4141 9.8577 9.9161 9.9161 11.7787 11.9201 k = 0.3333 0.5774 0.0264 ( 4056 PWs) bands (ev): -7.7165 -7.7139 -7.7130 -7.7130 0.2597 0.4482 0.6792 0.6792 0.8899 0.8899 1.4621 1.4621 1.5373 1.7501 1.7501 1.7548 3.5459 3.5459 3.5481 3.7292 3.7292 3.7900 3.8020 3.8020 3.9176 3.9176 4.0527 4.0645 4.0645 4.1880 4.3455 4.3455 4.3629 4.4071 4.4125 4.4125 8.9462 8.9462 9.4044 9.8439 9.9001 9.9001 11.7385 11.8988 k = 0.3333 0.5774 0.0396 ( 4056 PWs) bands (ev): -7.7164 -7.7138 -7.7129 -7.7129 0.2534 0.4366 0.6702 0.6702 0.8877 0.8877 1.4637 1.4637 1.5517 1.7618 1.7618 1.7632 3.5466 3.5466 3.5508 3.7314 3.7314 3.7916 3.8021 3.8021 3.9184 3.9184 4.0519 4.0637 4.0637 4.1863 4.3463 4.3463 4.3664 4.4105 4.4105 4.4105 8.9649 8.9649 9.3885 9.8209 9.8737 9.8737 11.6816 11.8630 k = 0.3333 0.5774 0.0529 ( 4056 PWs) bands (ev): -7.7163 -7.7137 -7.7128 -7.7128 0.2450 0.4211 0.6577 0.6577 0.8855 0.8855 1.4653 1.4653 1.5709 1.7746 1.7780 1.7780 3.5474 3.5474 3.5544 3.7344 3.7344 3.7938 3.8023 3.8023 3.9195 3.9195 4.0507 4.0627 4.0627 4.1839 4.3470 4.3470 4.3712 4.4084 4.4084 4.4152 8.9911 8.9911 9.3663 9.7889 9.8374 9.8374 11.6165 11.8159 k = 0.3333 0.5774 0.0661 ( 4062 PWs) bands (ev): -7.7161 -7.7136 -7.7126 -7.7126 0.2345 0.4024 0.6420 0.6420 0.8838 0.8838 1.4663 1.4663 1.5944 1.7886 1.7982 1.7982 3.5485 3.5485 3.5591 3.7383 3.7383 3.7964 3.8025 3.8025 3.9209 3.9209 4.0492 4.0614 4.0614 4.1809 4.3467 4.3467 4.3773 4.4067 4.4067 4.4210 9.0244 9.0244 9.3383 9.7482 9.7918 9.7918 11.5495 11.7630 k = 0.3333 0.5774 0.0793 ( 4050 PWs) bands (ev): -7.7159 -7.7134 -7.7125 -7.7125 0.2225 0.3810 0.6236 0.6236 0.8829 0.8829 1.4666 1.4666 1.6212 1.8049 1.8218 1.8218 3.5497 3.5497 3.5650 3.7431 3.7431 3.7996 3.8027 3.8027 3.9227 3.9227 4.0477 4.0600 4.0600 4.1774 4.3449 4.3449 4.3847 4.4064 4.4064 4.4281 9.0649 9.0649 9.3048 9.6993 9.7377 9.7377 11.4848 11.7099 k = 0.3333 0.5774 0.0925 ( 4056 PWs) bands (ev): -7.7157 -7.7133 -7.7123 -7.7123 0.2092 0.3578 0.6030 0.6030 0.8830 0.8830 1.4658 1.4658 1.6507 1.8230 1.8482 1.8482 3.5511 3.5511 3.5717 3.7486 3.7486 3.8028 3.8029 3.8029 3.9246 3.9246 4.0460 4.0583 4.0583 4.1734 4.3409 4.3409 4.3932 4.4082 4.4082 4.4360 9.1121 9.1121 9.2662 9.6429 9.6764 9.6764 11.4249 11.6430 k = 0.3333 0.5774 0.1057 ( 4062 PWs) bands (ev): -7.7154 -7.7131 -7.7121 -7.7121 0.1949 0.3332 0.5807 0.5807 0.8841 0.8841 1.4640 1.4640 1.6821 1.8424 1.8766 1.8766 3.5526 3.5526 3.5794 3.7549 3.7549 3.8031 3.8031 3.8062 3.9267 3.9267 4.0444 4.0566 4.0566 4.1691 4.3344 4.3344 4.4029 4.4123 4.4123 4.4448 9.1659 9.1659 9.2233 9.5800 9.6092 9.6092 11.3709 11.5721 k = 0.3333 0.5774 0.1189 ( 4062 PWs) bands (ev): -7.7152 -7.7129 -7.7119 -7.7119 0.1801 0.3079 0.5576 0.5576 0.8861 0.8861 1.4613 1.4613 1.7146 1.8628 1.9063 1.9063 3.5542 3.5542 3.5881 3.7619 3.7619 3.8034 3.8034 3.8096 3.9291 3.9291 4.0429 4.0549 4.0549 4.1644 4.3258 4.3258 4.4135 4.4185 4.4185 4.4543 9.1768 9.2258 9.2258 9.5118 9.5378 9.5378 11.3233 11.5074 k = 0.3333 0.5774 0.1322 ( 4062 PWs) bands (ev): -7.7149 -7.7127 -7.7116 -7.7116 0.1650 0.2824 0.5340 0.5340 0.8890 0.8890 1.4577 1.4577 1.7476 1.8835 1.9365 1.9365 3.5558 3.5558 3.5976 3.7696 3.7696 3.8037 3.8037 3.8127 3.9314 3.9314 4.0417 4.0533 4.0533 4.1595 4.3157 4.3157 4.4251 4.4263 4.4263 4.4644 9.1277 9.2900 9.2900 9.4395 9.4651 9.4651 11.2823 11.4492 k = 0.3333 0.5774 0.1454 ( 4059 PWs) bands (ev): -7.7145 -7.7126 -7.7114 -7.7114 0.1500 0.2571 0.5106 0.5106 0.8926 0.8926 1.4533 1.4533 1.7805 1.9043 1.9667 1.9667 3.5575 3.5575 3.6081 3.7777 3.7777 3.8041 3.8041 3.8153 3.9338 3.9338 4.0409 4.0519 4.0519 4.1543 4.3043 4.3043 4.4354 4.4354 4.4373 4.4749 9.0768 9.3423 9.3423 9.3648 9.4088 9.4088 11.2475 11.3973 k = 0.3333 0.5774 0.1586 ( 4044 PWs) bands (ev): -7.7142 -7.7124 -7.7111 -7.7111 0.1355 0.2325 0.4877 0.4877 0.8967 0.8967 1.4485 1.4485 1.8128 1.9246 1.9962 1.9962 3.5591 3.5591 3.6193 3.7863 3.7863 3.8045 3.8045 3.8173 3.9361 3.9361 4.0407 4.0508 4.0508 4.1489 4.2921 4.2921 4.4456 4.4456 4.4502 4.4857 9.0254 9.2889 9.2973 9.2973 9.4554 9.4554 11.2183 11.3515 k = 0.3333 0.5774 0.1718 ( 4044 PWs) bands (ev): -7.7139 -7.7122 -7.7109 -7.7109 0.1216 0.2087 0.4659 0.4659 0.9011 0.9011 1.4433 1.4433 1.8440 1.9441 2.0246 2.0246 3.5607 3.5607 3.6312 3.7948 3.7948 3.8054 3.8054 3.8183 3.9380 3.9380 4.0410 4.0501 4.0501 4.1433 4.2794 4.2794 4.4563 4.4563 4.4634 4.4965 8.9745 9.2133 9.2251 9.2251 9.5361 9.5361 11.1941 11.3115 k = 0.3333 0.5774 0.1850 ( 4041 PWs) bands (ev): -7.7136 -7.7120 -7.7107 -7.7106 0.1087 0.1862 0.4453 0.4453 0.9058 0.9058 1.4378 1.4378 1.8737 1.9624 2.0513 2.0513 3.5622 3.5622 3.6436 3.8013 3.8013 3.8085 3.8085 3.8182 3.9394 3.9394 4.0421 4.0500 4.0500 4.1375 4.2664 4.2664 4.4675 4.4675 4.4768 4.5072 8.9254 9.1395 9.1531 9.1531 9.6244 9.6244 11.1745 11.2768 k = 0.3333 0.5774 0.1982 ( 4047 PWs) bands (ev): -7.7133 -7.7119 -7.7104 -7.7104 0.0969 0.1651 0.4263 0.4263 0.9105 0.9105 1.4323 1.4323 1.9015 1.9791 2.0761 2.0761 3.5636 3.5636 3.6565 3.8033 3.8033 3.8160 3.8160 3.8169 3.9403 3.9403 4.0438 4.0506 4.0506 4.1315 4.2534 4.2534 4.4786 4.4786 4.4900 4.5175 8.8790 9.0686 9.0846 9.0846 9.7181 9.7181 11.1588 11.2468 k = 0.3333 0.5774 0.2114 ( 4047 PWs) bands (ev): -7.7130 -7.7117 -7.7102 -7.7102 0.0866 0.1456 0.4090 0.4090 0.9152 0.9152 1.4270 1.4270 1.9271 1.9941 2.0985 2.0985 3.5649 3.5649 3.6698 3.8039 3.8039 3.8143 3.8249 3.8249 3.9404 3.9404 4.0464 4.0520 4.0520 4.1255 4.2407 4.2407 4.4894 4.4894 4.5028 4.5272 8.8365 9.0018 9.0210 9.0210 9.8164 9.8164 11.1465 11.2212 k = 0.3333 0.5774 0.2247 ( 4053 PWs) bands (ev): -7.7127 -7.7116 -7.7100 -7.7100 0.0777 0.1279 0.3937 0.3937 0.9196 0.9196 1.4220 1.4220 1.9503 2.0070 2.1184 2.1184 3.5661 3.5661 3.6832 3.8042 3.8042 3.8103 3.8338 3.8338 3.9398 3.9398 4.0497 4.0540 4.0540 4.1193 4.2285 4.2285 4.4997 4.4997 4.5149 4.5360 8.7990 8.9401 8.9635 8.9635 9.9190 9.9190 11.1372 11.1994 k = 0.3333 0.5774 0.2379 ( 4068 PWs) bands (ev): -7.7124 -7.7115 -7.7099 -7.7099 0.0706 0.1121 0.3806 0.3806 0.9236 0.9236 1.4174 1.4174 1.9709 2.0176 2.1356 2.1356 3.5670 3.5670 3.6967 3.8043 3.8043 3.8049 3.8423 3.8423 3.9384 3.9384 4.0537 4.0566 4.0566 4.1129 4.2170 4.2170 4.5091 4.5091 4.5261 4.5438 8.7673 8.8845 8.9131 8.9131 10.0252 10.0252 11.1306 11.1811 k = 0.3333 0.5774 0.2511 ( 4068 PWs) bands (ev): -7.7122 -7.7115 -7.7097 -7.7097 0.0654 0.0984 0.3697 0.3697 0.9270 0.9270 1.4134 1.4134 1.9887 2.0257 2.1499 2.1499 3.5678 3.5678 3.7102 3.7983 3.8044 3.8044 3.8502 3.8502 3.9365 3.9365 4.0584 4.0597 4.0597 4.1066 4.2068 4.2068 4.5173 4.5173 4.5360 4.5502 8.7423 8.8358 8.8707 8.8707 10.1345 10.1345 11.0876 11.0876 k = 0.3333 0.5774 0.2643 ( 4059 PWs) bands (ev): -7.7120 -7.7114 -7.7096 -7.7096 0.0621 0.0867 0.3611 0.3611 0.9299 0.9299 1.4102 1.4102 2.0037 2.0312 2.1611 2.1611 3.5685 3.5685 3.7234 3.7905 3.8045 3.8045 3.8572 3.8572 3.9343 3.9343 4.0629 4.0629 4.0636 4.1002 4.1981 4.1981 4.5241 4.5241 4.5444 4.5552 8.7246 8.7947 8.8370 8.8370 10.2461 10.2461 10.9733 10.9733 k = 0.3333 0.5774 0.2775 ( 4065 PWs) bands (ev): -7.7118 -7.7114 -7.7095 -7.7095 0.0608 0.0772 0.3549 0.3549 0.9320 0.9320 1.4078 1.4078 2.0157 2.0340 2.1691 2.1691 3.5690 3.5690 3.7363 3.7814 3.8046 3.8046 3.8627 3.8627 3.9321 3.9321 4.0657 4.0657 4.0691 4.0938 4.1913 4.1913 4.5290 4.5290 4.5511 4.5583 8.7149 8.7615 8.8124 8.8124 10.3584 10.3584 10.8585 10.8585 k = 0.3333 0.5774 0.2907 ( 4065 PWs) bands (ev): -7.7117 -7.7115 -7.7095 -7.7095 0.0616 0.0698 0.3512 0.3512 0.9333 0.9333 1.4063 1.4063 2.0248 2.0339 2.1740 2.1740 3.5693 3.5693 3.7487 3.7714 3.8046 3.8046 3.8663 3.8663 3.9305 3.9305 4.0676 4.0676 4.0750 4.0875 4.1869 4.1869 4.5321 4.5321 4.5559 4.5595 8.7136 8.7369 8.7976 8.7976 10.4663 10.4663 10.7487 10.7487 k = 0.3333 0.5774 0.3039 ( 4074 PWs) bands (ev): -7.7116 -7.7116 -7.7095 -7.7095 0.0646 0.0646 0.3499 0.3499 0.9338 0.9338 1.4058 1.4058 2.0308 2.0308 2.1756 2.1756 3.5693 3.5693 3.7604 3.7604 3.8046 3.8046 3.8675 3.8675 3.9299 3.9299 4.0683 4.0683 4.0811 4.0811 4.1854 4.1854 4.5331 4.5331 4.5587 4.5587 8.7209 8.7209 8.7926 8.7926 10.5322 10.5322 10.6822 10.6822 Writing output data file CuI.save init_run : 4.17s CPU 13.65s WALL ( 1 calls) electrons : 607.28s CPU 616.38s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.74s CPU 1.55s WALL ( 1 calls) Called by electrons: c_bands : 607.26s CPU 616.00s WALL ( 1 calls) v_of_rho : 0.38s CPU 0.98s WALL ( 1 calls) v_h : 0.03s CPU 0.03s WALL ( 1 calls) v_xc : 0.35s CPU 0.59s WALL ( 1 calls) newd : 0.32s CPU 0.51s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.13s WALL ( 312 calls) cegterg : 430.20s CPU 433.51s WALL ( 642 calls) Called by sum_band: Called by *egterg: h_psi : 209.91s CPU 216.37s WALL ( 10508 calls) s_psi : 25.03s CPU 25.42s WALL ( 10508 calls) g_psi : 0.49s CPU 0.54s WALL ( 9554 calls) cdiaghg : 143.57s CPU 141.81s WALL ( 9866 calls) cegterg:over : 34.91s CPU 32.36s WALL ( 9554 calls) cegterg:upda : 6.70s CPU 9.41s WALL ( 9554 calls) cegterg:last : 5.98s CPU 6.58s WALL ( 1578 calls) Called by h_psi: h_psi:vloc : 164.09s CPU 169.26s WALL ( 10508 calls) h_psi:vnl : 45.64s CPU 46.60s WALL ( 10508 calls) add_vuspsi : 16.38s CPU 19.55s WALL ( 10508 calls) General routines calbec : 29.23s CPU 26.90s WALL ( 10508 calls) fft : 0.58s CPU 1.44s WALL ( 19 calls) ffts : 0.04s CPU 0.04s WALL ( 4 calls) fftw : 157.25s CPU 161.05s WALL ( 872692 calls) interpolate : 0.10s CPU 0.11s WALL ( 4 calls) davcio : 0.04s CPU 4.90s WALL ( 624 calls) Parallel routines fft_scatter : 102.35s CPU 102.26s WALL ( 872715 calls) PWSCF : 11m51.53s CPU 13m50.80s WALL This run was terminated on: 9:42:18 27Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=