Program PWSCF v.5.1.1 starts on 19Jul2015 at 8: 1:11 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 5 982 667 105 Max 23 18 6 988 686 112 Sum 1069 835 253 47287 32321 5167 bravais-lattice index = 14 lattice parameter (alat) = 8.0861 a.u. unit-cell volume = 767.0253 (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)= 8.086138 celldm(2)= 1.000000 celldm(3)= 1.675158 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 1.675158 ) 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 0.596959 ) 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) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 1 1 0 ) ( 0 -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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 -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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 309 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032362 k( 2) = ( 0.0116279 0.0067134 -0.0000000), wk = 0.0032362 k( 3) = ( 0.0232558 0.0134267 -0.0000000), wk = 0.0032362 k( 4) = ( 0.0348837 0.0201401 -0.0000000), wk = 0.0032362 k( 5) = ( 0.0465116 0.0268535 -0.0000000), wk = 0.0032362 k( 6) = ( 0.0581395 0.0335669 -0.0000000), wk = 0.0032362 k( 7) = ( 0.0697674 0.0402803 -0.0000000), wk = 0.0032362 k( 8) = ( 0.0813954 0.0469936 -0.0000000), wk = 0.0032362 k( 9) = ( 0.0930233 0.0537070 -0.0000000), wk = 0.0032362 k( 10) = ( 0.1046512 0.0604204 -0.0000000), wk = 0.0032362 k( 11) = ( 0.1162791 0.0671338 -0.0000000), wk = 0.0032362 k( 12) = ( 0.1279070 0.0738471 -0.0000000), wk = 0.0032362 k( 13) = ( 0.1395349 0.0805605 -0.0000000), wk = 0.0032362 k( 14) = ( 0.1511628 0.0872739 -0.0000000), wk = 0.0032362 k( 15) = ( 0.1627907 0.0939873 -0.0000000), wk = 0.0032362 k( 16) = ( 0.1744186 0.1007006 -0.0000000), wk = 0.0032362 k( 17) = ( 0.1860465 0.1074140 -0.0000000), wk = 0.0032362 k( 18) = ( 0.1976744 0.1141274 -0.0000000), wk = 0.0032362 k( 19) = ( 0.2093023 0.1208408 -0.0000000), wk = 0.0032362 k( 20) = ( 0.2209302 0.1275541 -0.0000000), wk = 0.0032362 k( 21) = ( 0.2325581 0.1342675 -0.0000000), wk = 0.0032362 k( 22) = ( 0.2441860 0.1409809 -0.0000000), wk = 0.0032362 k( 23) = ( 0.2558140 0.1476943 -0.0000000), wk = 0.0032362 k( 24) = ( 0.2674419 0.1544076 -0.0000000), wk = 0.0032362 k( 25) = ( 0.2790698 0.1611210 -0.0000000), wk = 0.0032362 k( 26) = ( 0.2906977 0.1678344 -0.0000000), wk = 0.0032362 k( 27) = ( 0.3023256 0.1745478 -0.0000000), wk = 0.0032362 k( 28) = ( 0.3139535 0.1812611 -0.0000000), wk = 0.0032362 k( 29) = ( 0.3255814 0.1879745 -0.0000000), wk = 0.0032362 k( 30) = ( 0.3372093 0.1946879 -0.0000000), wk = 0.0032362 k( 31) = ( 0.3488372 0.2014013 -0.0000000), wk = 0.0032362 k( 32) = ( 0.3604651 0.2081146 -0.0000000), wk = 0.0032362 k( 33) = ( 0.3720930 0.2148280 -0.0000000), wk = 0.0032362 k( 34) = ( 0.3837209 0.2215414 -0.0000000), wk = 0.0032362 k( 35) = ( 0.3953488 0.2282548 -0.0000000), wk = 0.0032362 k( 36) = ( 0.4069767 0.2349681 -0.0000000), wk = 0.0032362 k( 37) = ( 0.4186047 0.2416815 -0.0000000), wk = 0.0032362 k( 38) = ( 0.4302326 0.2483949 -0.0000000), wk = 0.0032362 k( 39) = ( 0.4418605 0.2551083 -0.0000000), wk = 0.0032362 k( 40) = ( 0.4534884 0.2618216 -0.0000000), wk = 0.0032362 k( 41) = ( 0.4651163 0.2685350 -0.0000000), wk = 0.0032362 k( 42) = ( 0.4767442 0.2752484 -0.0000000), wk = 0.0032362 k( 43) = ( 0.4883721 0.2819618 -0.0000000), wk = 0.0032362 k( 44) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0032362 k( 45) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0032362 k( 46) = ( 0.4933333 0.3002221 -0.0000000), wk = 0.0032362 k( 47) = ( 0.4866667 0.3117692 -0.0000000), wk = 0.0032362 k( 48) = ( 0.4800000 0.3233162 -0.0000000), wk = 0.0032362 k( 49) = ( 0.4733333 0.3348632 -0.0000000), wk = 0.0032362 k( 50) = ( 0.4666667 0.3464102 -0.0000000), wk = 0.0032362 k( 51) = ( 0.4600000 0.3579572 -0.0000000), wk = 0.0032362 k( 52) = ( 0.4533333 0.3695042 -0.0000000), wk = 0.0032362 k( 53) = ( 0.4466667 0.3810512 -0.0000000), wk = 0.0032362 k( 54) = ( 0.4400000 0.3925982 -0.0000000), wk = 0.0032362 k( 55) = ( 0.4333333 0.4041452 -0.0000000), wk = 0.0032362 k( 56) = ( 0.4266667 0.4156922 -0.0000000), wk = 0.0032362 k( 57) = ( 0.4200000 0.4272392 -0.0000000), wk = 0.0032362 k( 58) = ( 0.4133333 0.4387862 -0.0000000), wk = 0.0032362 k( 59) = ( 0.4066667 0.4503332 -0.0000000), wk = 0.0032362 k( 60) = ( 0.4000000 0.4618802 -0.0000000), wk = 0.0032362 k( 61) = ( 0.3933333 0.4734272 -0.0000000), wk = 0.0032362 k( 62) = ( 0.3866667 0.4849742 -0.0000000), wk = 0.0032362 k( 63) = ( 0.3800000 0.4965212 -0.0000000), wk = 0.0032362 k( 64) = ( 0.3733333 0.5080682 -0.0000000), wk = 0.0032362 k( 65) = ( 0.3666667 0.5196152 -0.0000000), wk = 0.0032362 k( 66) = ( 0.3600000 0.5311622 -0.0000000), wk = 0.0032362 k( 67) = ( 0.3533333 0.5427092 -0.0000000), wk = 0.0032362 k( 68) = ( 0.3466667 0.5542563 -0.0000000), wk = 0.0032362 k( 69) = ( 0.3400000 0.5658033 -0.0000000), wk = 0.0032362 k( 70) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0032362 k( 71) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0032362 k( 72) = ( 0.3265306 0.5655676 -0.0000000), wk = 0.0032362 k( 73) = ( 0.3197279 0.5537850 -0.0000000), wk = 0.0032362 k( 74) = ( 0.3129252 0.5420023 -0.0000000), wk = 0.0032362 k( 75) = ( 0.3061224 0.5302196 -0.0000000), wk = 0.0032362 k( 76) = ( 0.2993197 0.5184370 -0.0000000), wk = 0.0032362 k( 77) = ( 0.2925170 0.5066543 -0.0000000), wk = 0.0032362 k( 78) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0032362 k( 79) = ( 0.2789116 0.4830890 -0.0000000), wk = 0.0032362 k( 80) = ( 0.2721088 0.4713063 -0.0000000), wk = 0.0032362 k( 81) = ( 0.2653061 0.4595237 -0.0000000), wk = 0.0032362 k( 82) = ( 0.2585034 0.4477410 -0.0000000), wk = 0.0032362 k( 83) = ( 0.2517007 0.4359584 -0.0000000), wk = 0.0032362 k( 84) = ( 0.2448980 0.4241757 -0.0000000), wk = 0.0032362 k( 85) = ( 0.2380952 0.4123931 -0.0000000), wk = 0.0032362 k( 86) = ( 0.2312925 0.4006104 -0.0000000), wk = 0.0032362 k( 87) = ( 0.2244898 0.3888277 -0.0000000), wk = 0.0032362 k( 88) = ( 0.2176871 0.3770451 -0.0000000), wk = 0.0032362 k( 89) = ( 0.2108843 0.3652624 -0.0000000), wk = 0.0032362 k( 90) = ( 0.2040816 0.3534798 -0.0000000), wk = 0.0032362 k( 91) = ( 0.1972789 0.3416971 -0.0000000), wk = 0.0032362 k( 92) = ( 0.1904762 0.3299144 -0.0000000), wk = 0.0032362 k( 93) = ( 0.1836735 0.3181318 -0.0000000), wk = 0.0032362 k( 94) = ( 0.1768707 0.3063491 -0.0000000), wk = 0.0032362 k( 95) = ( 0.1700680 0.2945665 -0.0000000), wk = 0.0032362 k( 96) = ( 0.1632653 0.2827838 -0.0000000), wk = 0.0032362 k( 97) = ( 0.1564626 0.2710012 -0.0000000), wk = 0.0032362 k( 98) = ( 0.1496599 0.2592185 -0.0000000), wk = 0.0032362 k( 99) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0032362 k( 100) = ( 0.1360544 0.2356532 -0.0000000), wk = 0.0032362 k( 101) = ( 0.1292517 0.2238705 -0.0000000), wk = 0.0032362 k( 102) = ( 0.1224490 0.2120879 -0.0000000), wk = 0.0032362 k( 103) = ( 0.1156463 0.2003052 -0.0000000), wk = 0.0032362 k( 104) = ( 0.1088435 0.1885225 -0.0000000), wk = 0.0032362 k( 105) = ( 0.1020408 0.1767399 -0.0000000), wk = 0.0032362 k( 106) = ( 0.0952381 0.1649572 -0.0000000), wk = 0.0032362 k( 107) = ( 0.0884354 0.1531746 -0.0000000), wk = 0.0032362 k( 108) = ( 0.0816327 0.1413919 -0.0000000), wk = 0.0032362 k( 109) = ( 0.0748299 0.1296092 -0.0000000), wk = 0.0032362 k( 110) = ( 0.0680272 0.1178266 -0.0000000), wk = 0.0032362 k( 111) = ( 0.0612245 0.1060439 -0.0000000), wk = 0.0032362 k( 112) = ( 0.0544218 0.0942613 -0.0000000), wk = 0.0032362 k( 113) = ( 0.0476191 0.0824786 -0.0000000), wk = 0.0032362 k( 114) = ( 0.0408163 0.0706960 -0.0000000), wk = 0.0032362 k( 115) = ( 0.0340136 0.0589133 -0.0000000), wk = 0.0032362 k( 116) = ( 0.0272109 0.0471306 -0.0000000), wk = 0.0032362 k( 117) = ( 0.0204082 0.0353480 -0.0000000), wk = 0.0032362 k( 118) = ( 0.0136054 0.0235653 -0.0000000), wk = 0.0032362 k( 119) = ( 0.0068027 0.0117827 -0.0000000), wk = 0.0032362 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032362 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032362 k( 122) = ( 0.0000000 0.0000000 0.0135672), wk = 0.0032362 k( 123) = ( 0.0000000 0.0000000 0.0271345), wk = 0.0032362 k( 124) = ( 0.0000000 0.0000000 0.0407017), wk = 0.0032362 k( 125) = ( 0.0000000 0.0000000 0.0542690), wk = 0.0032362 k( 126) = ( 0.0000000 0.0000000 0.0678362), wk = 0.0032362 k( 127) = ( 0.0000000 0.0000000 0.0814035), wk = 0.0032362 k( 128) = ( 0.0000000 0.0000000 0.0949707), wk = 0.0032362 k( 129) = ( 0.0000000 0.0000000 0.1085379), wk = 0.0032362 k( 130) = ( 0.0000000 0.0000000 0.1221052), wk = 0.0032362 k( 131) = ( 0.0000000 0.0000000 0.1356724), wk = 0.0032362 k( 132) = ( 0.0000000 0.0000000 0.1492397), wk = 0.0032362 k( 133) = ( 0.0000000 0.0000000 0.1628069), wk = 0.0032362 k( 134) = ( 0.0000000 0.0000000 0.1763742), wk = 0.0032362 k( 135) = ( 0.0000000 0.0000000 0.1899414), wk = 0.0032362 k( 136) = ( 0.0000000 0.0000000 0.2035086), wk = 0.0032362 k( 137) = ( 0.0000000 0.0000000 0.2170759), wk = 0.0032362 k( 138) = ( 0.0000000 0.0000000 0.2306431), wk = 0.0032362 k( 139) = ( 0.0000000 0.0000000 0.2442104), wk = 0.0032362 k( 140) = ( 0.0000000 0.0000000 0.2577776), wk = 0.0032362 k( 141) = ( 0.0000000 0.0000000 0.2713449), wk = 0.0032362 k( 142) = ( 0.0000000 0.0000000 0.2849121), wk = 0.0032362 k( 143) = ( 0.0000000 0.0000000 0.2984794), wk = 0.0032362 k( 144) = ( 0.0000000 0.0000000 0.2984794), wk = 0.0032362 k( 145) = ( 0.0116279 0.0067134 0.2984794), wk = 0.0032362 k( 146) = ( 0.0232558 0.0134267 0.2984794), wk = 0.0032362 k( 147) = ( 0.0348837 0.0201401 0.2984794), wk = 0.0032362 k( 148) = ( 0.0465116 0.0268535 0.2984794), wk = 0.0032362 k( 149) = ( 0.0581395 0.0335669 0.2984794), wk = 0.0032362 k( 150) = ( 0.0697674 0.0402803 0.2984794), wk = 0.0032362 k( 151) = ( 0.0813954 0.0469936 0.2984794), wk = 0.0032362 k( 152) = ( 0.0930233 0.0537070 0.2984794), wk = 0.0032362 k( 153) = ( 0.1046512 0.0604204 0.2984794), wk = 0.0032362 k( 154) = ( 0.1162791 0.0671338 0.2984794), wk = 0.0032362 k( 155) = ( 0.1279070 0.0738471 0.2984794), wk = 0.0032362 k( 156) = ( 0.1395349 0.0805605 0.2984794), wk = 0.0032362 k( 157) = ( 0.1511628 0.0872739 0.2984794), wk = 0.0032362 k( 158) = ( 0.1627907 0.0939873 0.2984794), wk = 0.0032362 k( 159) = ( 0.1744186 0.1007006 0.2984794), wk = 0.0032362 k( 160) = ( 0.1860465 0.1074140 0.2984794), wk = 0.0032362 k( 161) = ( 0.1976744 0.1141274 0.2984794), wk = 0.0032362 k( 162) = ( 0.2093023 0.1208408 0.2984794), wk = 0.0032362 k( 163) = ( 0.2209302 0.1275541 0.2984794), wk = 0.0032362 k( 164) = ( 0.2325581 0.1342675 0.2984794), wk = 0.0032362 k( 165) = ( 0.2441860 0.1409809 0.2984794), wk = 0.0032362 k( 166) = ( 0.2558140 0.1476943 0.2984794), wk = 0.0032362 k( 167) = ( 0.2674419 0.1544076 0.2984794), wk = 0.0032362 k( 168) = ( 0.2790698 0.1611210 0.2984794), wk = 0.0032362 k( 169) = ( 0.2906977 0.1678344 0.2984794), wk = 0.0032362 k( 170) = ( 0.3023256 0.1745478 0.2984794), wk = 0.0032362 k( 171) = ( 0.3139535 0.1812611 0.2984794), wk = 0.0032362 k( 172) = ( 0.3255814 0.1879745 0.2984794), wk = 0.0032362 k( 173) = ( 0.3372093 0.1946879 0.2984794), wk = 0.0032362 k( 174) = ( 0.3488372 0.2014013 0.2984794), wk = 0.0032362 k( 175) = ( 0.3604651 0.2081146 0.2984794), wk = 0.0032362 k( 176) = ( 0.3720930 0.2148280 0.2984794), wk = 0.0032362 k( 177) = ( 0.3837209 0.2215414 0.2984794), wk = 0.0032362 k( 178) = ( 0.3953488 0.2282548 0.2984794), wk = 0.0032362 k( 179) = ( 0.4069767 0.2349681 0.2984794), wk = 0.0032362 k( 180) = ( 0.4186047 0.2416815 0.2984794), wk = 0.0032362 k( 181) = ( 0.4302326 0.2483949 0.2984794), wk = 0.0032362 k( 182) = ( 0.4418605 0.2551083 0.2984794), wk = 0.0032362 k( 183) = ( 0.4534884 0.2618216 0.2984794), wk = 0.0032362 k( 184) = ( 0.4651163 0.2685350 0.2984794), wk = 0.0032362 k( 185) = ( 0.4767442 0.2752484 0.2984794), wk = 0.0032362 k( 186) = ( 0.4883721 0.2819618 0.2984794), wk = 0.0032362 k( 187) = ( 0.5000000 0.2886751 0.2984794), wk = 0.0032362 k( 188) = ( 0.5000000 0.2886751 0.2984794), wk = 0.0032362 k( 189) = ( 0.4933333 0.3002221 0.2984794), wk = 0.0032362 k( 190) = ( 0.4866667 0.3117692 0.2984794), wk = 0.0032362 k( 191) = ( 0.4800000 0.3233162 0.2984794), wk = 0.0032362 k( 192) = ( 0.4733333 0.3348632 0.2984794), wk = 0.0032362 k( 193) = ( 0.4666667 0.3464102 0.2984794), wk = 0.0032362 k( 194) = ( 0.4600000 0.3579572 0.2984794), wk = 0.0032362 k( 195) = ( 0.4533333 0.3695042 0.2984794), wk = 0.0032362 k( 196) = ( 0.4466667 0.3810512 0.2984794), wk = 0.0032362 k( 197) = ( 0.4400000 0.3925982 0.2984794), wk = 0.0032362 k( 198) = ( 0.4333333 0.4041452 0.2984794), wk = 0.0032362 k( 199) = ( 0.4266667 0.4156922 0.2984794), wk = 0.0032362 k( 200) = ( 0.4200000 0.4272392 0.2984794), wk = 0.0032362 k( 201) = ( 0.4133333 0.4387862 0.2984794), wk = 0.0032362 k( 202) = ( 0.4066667 0.4503332 0.2984794), wk = 0.0032362 k( 203) = ( 0.4000000 0.4618802 0.2984794), wk = 0.0032362 k( 204) = ( 0.3933333 0.4734272 0.2984794), wk = 0.0032362 k( 205) = ( 0.3866667 0.4849742 0.2984794), wk = 0.0032362 k( 206) = ( 0.3800000 0.4965212 0.2984794), wk = 0.0032362 k( 207) = ( 0.3733333 0.5080682 0.2984794), wk = 0.0032362 k( 208) = ( 0.3666667 0.5196152 0.2984794), wk = 0.0032362 k( 209) = ( 0.3600000 0.5311622 0.2984794), wk = 0.0032362 k( 210) = ( 0.3533333 0.5427092 0.2984794), wk = 0.0032362 k( 211) = ( 0.3466667 0.5542563 0.2984794), wk = 0.0032362 k( 212) = ( 0.3400000 0.5658033 0.2984794), wk = 0.0032362 k( 213) = ( 0.3333333 0.5773503 0.2984794), wk = 0.0032362 k( 214) = ( 0.3333333 0.5773503 0.2984794), wk = 0.0032362 k( 215) = ( 0.3265306 0.5655676 0.2984794), wk = 0.0032362 k( 216) = ( 0.3197279 0.5537850 0.2984794), wk = 0.0032362 k( 217) = ( 0.3129252 0.5420023 0.2984794), wk = 0.0032362 k( 218) = ( 0.3061224 0.5302196 0.2984794), wk = 0.0032362 k( 219) = ( 0.2993197 0.5184370 0.2984794), wk = 0.0032362 k( 220) = ( 0.2925170 0.5066543 0.2984794), wk = 0.0032362 k( 221) = ( 0.2857143 0.4948717 0.2984794), wk = 0.0032362 k( 222) = ( 0.2789116 0.4830890 0.2984794), wk = 0.0032362 k( 223) = ( 0.2721088 0.4713063 0.2984794), wk = 0.0032362 k( 224) = ( 0.2653061 0.4595237 0.2984794), wk = 0.0032362 k( 225) = ( 0.2585034 0.4477410 0.2984794), wk = 0.0032362 k( 226) = ( 0.2517007 0.4359584 0.2984794), wk = 0.0032362 k( 227) = ( 0.2448980 0.4241757 0.2984794), wk = 0.0032362 k( 228) = ( 0.2380952 0.4123931 0.2984794), wk = 0.0032362 k( 229) = ( 0.2312925 0.4006104 0.2984794), wk = 0.0032362 k( 230) = ( 0.2244898 0.3888277 0.2984794), wk = 0.0032362 k( 231) = ( 0.2176871 0.3770451 0.2984794), wk = 0.0032362 k( 232) = ( 0.2108843 0.3652624 0.2984794), wk = 0.0032362 k( 233) = ( 0.2040816 0.3534798 0.2984794), wk = 0.0032362 k( 234) = ( 0.1972789 0.3416971 0.2984794), wk = 0.0032362 k( 235) = ( 0.1904762 0.3299144 0.2984794), wk = 0.0032362 k( 236) = ( 0.1836735 0.3181318 0.2984794), wk = 0.0032362 k( 237) = ( 0.1768707 0.3063491 0.2984794), wk = 0.0032362 k( 238) = ( 0.1700680 0.2945665 0.2984794), wk = 0.0032362 k( 239) = ( 0.1632653 0.2827838 0.2984794), wk = 0.0032362 k( 240) = ( 0.1564626 0.2710012 0.2984794), wk = 0.0032362 k( 241) = ( 0.1496599 0.2592185 0.2984794), wk = 0.0032362 k( 242) = ( 0.1428571 0.2474358 0.2984794), wk = 0.0032362 k( 243) = ( 0.1360544 0.2356532 0.2984794), wk = 0.0032362 k( 244) = ( 0.1292517 0.2238705 0.2984794), wk = 0.0032362 k( 245) = ( 0.1224490 0.2120879 0.2984794), wk = 0.0032362 k( 246) = ( 0.1156463 0.2003052 0.2984794), wk = 0.0032362 k( 247) = ( 0.1088435 0.1885225 0.2984794), wk = 0.0032362 k( 248) = ( 0.1020408 0.1767399 0.2984794), wk = 0.0032362 k( 249) = ( 0.0952381 0.1649572 0.2984794), wk = 0.0032362 k( 250) = ( 0.0884354 0.1531746 0.2984794), wk = 0.0032362 k( 251) = ( 0.0816327 0.1413919 0.2984794), wk = 0.0032362 k( 252) = ( 0.0748299 0.1296092 0.2984794), wk = 0.0032362 k( 253) = ( 0.0680272 0.1178266 0.2984794), wk = 0.0032362 k( 254) = ( 0.0612245 0.1060439 0.2984794), wk = 0.0032362 k( 255) = ( 0.0544218 0.0942613 0.2984794), wk = 0.0032362 k( 256) = ( 0.0476191 0.0824786 0.2984794), wk = 0.0032362 k( 257) = ( 0.0408163 0.0706960 0.2984794), wk = 0.0032362 k( 258) = ( 0.0340136 0.0589133 0.2984794), wk = 0.0032362 k( 259) = ( 0.0272109 0.0471306 0.2984794), wk = 0.0032362 k( 260) = ( 0.0204082 0.0353480 0.2984794), wk = 0.0032362 k( 261) = ( 0.0136054 0.0235653 0.2984794), wk = 0.0032362 k( 262) = ( 0.0068027 0.0117827 0.2984794), wk = 0.0032362 k( 263) = ( 0.0000000 0.0000000 0.2984794), wk = 0.0032362 k( 264) = ( 0.5000000 0.2886751 0.2984794), wk = 0.0032362 k( 265) = ( 0.5000000 0.2886751 0.2849121), wk = 0.0032362 k( 266) = ( 0.5000000 0.2886751 0.2713449), wk = 0.0032362 k( 267) = ( 0.5000000 0.2886751 0.2577776), wk = 0.0032362 k( 268) = ( 0.5000000 0.2886751 0.2442104), wk = 0.0032362 k( 269) = ( 0.5000000 0.2886751 0.2306431), wk = 0.0032362 k( 270) = ( 0.5000000 0.2886751 0.2170759), wk = 0.0032362 k( 271) = ( 0.5000000 0.2886751 0.2035086), wk = 0.0032362 k( 272) = ( 0.5000000 0.2886751 0.1899414), wk = 0.0032362 k( 273) = ( 0.5000000 0.2886751 0.1763742), wk = 0.0032362 k( 274) = ( 0.5000000 0.2886751 0.1628069), wk = 0.0032362 k( 275) = ( 0.5000000 0.2886751 0.1492397), wk = 0.0032362 k( 276) = ( 0.5000000 0.2886751 0.1356724), wk = 0.0032362 k( 277) = ( 0.5000000 0.2886751 0.1221052), wk = 0.0032362 k( 278) = ( 0.5000000 0.2886751 0.1085379), wk = 0.0032362 k( 279) = ( 0.5000000 0.2886751 0.0949707), wk = 0.0032362 k( 280) = ( 0.5000000 0.2886751 0.0814035), wk = 0.0032362 k( 281) = ( 0.5000000 0.2886751 0.0678362), wk = 0.0032362 k( 282) = ( 0.5000000 0.2886751 0.0542690), wk = 0.0032362 k( 283) = ( 0.5000000 0.2886751 0.0407017), wk = 0.0032362 k( 284) = ( 0.5000000 0.2886751 0.0271345), wk = 0.0032362 k( 285) = ( 0.5000000 0.2886751 0.0135672), wk = 0.0032362 k( 286) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0032362 k( 287) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0032362 k( 288) = ( 0.3333333 0.5773503 0.0135672), wk = 0.0032362 k( 289) = ( 0.3333333 0.5773503 0.0271345), wk = 0.0032362 k( 290) = ( 0.3333333 0.5773503 0.0407017), wk = 0.0032362 k( 291) = ( 0.3333333 0.5773503 0.0542690), wk = 0.0032362 k( 292) = ( 0.3333333 0.5773503 0.0678362), wk = 0.0032362 k( 293) = ( 0.3333333 0.5773503 0.0814035), wk = 0.0032362 k( 294) = ( 0.3333333 0.5773503 0.0949707), wk = 0.0032362 k( 295) = ( 0.3333333 0.5773503 0.1085379), wk = 0.0032362 k( 296) = ( 0.3333333 0.5773503 0.1221052), wk = 0.0032362 k( 297) = ( 0.3333333 0.5773503 0.1356724), wk = 0.0032362 k( 298) = ( 0.3333333 0.5773503 0.1492397), wk = 0.0032362 k( 299) = ( 0.3333333 0.5773503 0.1628069), wk = 0.0032362 k( 300) = ( 0.3333333 0.5773503 0.1763742), wk = 0.0032362 k( 301) = ( 0.3333333 0.5773503 0.1899414), wk = 0.0032362 k( 302) = ( 0.3333333 0.5773503 0.2035086), wk = 0.0032362 k( 303) = ( 0.3333333 0.5773503 0.2170759), wk = 0.0032362 k( 304) = ( 0.3333333 0.5773503 0.2306431), wk = 0.0032362 k( 305) = ( 0.3333333 0.5773503 0.2442104), wk = 0.0032362 k( 306) = ( 0.3333333 0.5773503 0.2577776), wk = 0.0032362 k( 307) = ( 0.3333333 0.5773503 0.2713449), wk = 0.0032362 k( 308) = ( 0.3333333 0.5773503 0.2849121), wk = 0.0032362 k( 309) = ( 0.3333333 0.5773503 0.2984794), wk = 0.0032362 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032362 k( 2) = ( 0.0116279 0.0000000 0.0000000), wk = 0.0032362 k( 3) = ( 0.0232558 0.0000000 0.0000000), wk = 0.0032362 k( 4) = ( 0.0348837 0.0000000 0.0000000), wk = 0.0032362 k( 5) = ( 0.0465116 0.0000000 0.0000000), wk = 0.0032362 k( 6) = ( 0.0581395 0.0000000 -0.0000000), wk = 0.0032362 k( 7) = ( 0.0697674 0.0000000 0.0000000), wk = 0.0032362 k( 8) = ( 0.0813954 0.0000000 -0.0000000), wk = 0.0032362 k( 9) = ( 0.0930233 0.0000000 0.0000000), wk = 0.0032362 k( 10) = ( 0.1046512 0.0000000 0.0000000), wk = 0.0032362 k( 11) = ( 0.1162791 0.0000000 0.0000000), wk = 0.0032362 k( 12) = ( 0.1279070 0.0000000 0.0000000), wk = 0.0032362 k( 13) = ( 0.1395349 0.0000000 0.0000000), wk = 0.0032362 k( 14) = ( 0.1511628 0.0000000 -0.0000000), wk = 0.0032362 k( 15) = ( 0.1627907 0.0000000 -0.0000000), wk = 0.0032362 k( 16) = ( 0.1744186 0.0000000 0.0000000), wk = 0.0032362 k( 17) = ( 0.1860465 0.0000000 0.0000000), wk = 0.0032362 k( 18) = ( 0.1976744 0.0000000 -0.0000000), wk = 0.0032362 k( 19) = ( 0.2093023 0.0000000 0.0000000), wk = 0.0032362 k( 20) = ( 0.2209302 0.0000000 0.0000000), wk = 0.0032362 k( 21) = ( 0.2325581 0.0000000 0.0000000), wk = 0.0032362 k( 22) = ( 0.2441860 0.0000000 0.0000000), wk = 0.0032362 k( 23) = ( 0.2558140 0.0000000 0.0000000), wk = 0.0032362 k( 24) = ( 0.2674419 0.0000000 0.0000000), wk = 0.0032362 k( 25) = ( 0.2790698 0.0000000 0.0000000), wk = 0.0032362 k( 26) = ( 0.2906977 0.0000000 0.0000000), wk = 0.0032362 k( 27) = ( 0.3023256 0.0000000 -0.0000000), wk = 0.0032362 k( 28) = ( 0.3139535 0.0000000 0.0000000), wk = 0.0032362 k( 29) = ( 0.3255814 0.0000000 -0.0000000), wk = 0.0032362 k( 30) = ( 0.3372093 0.0000000 0.0000000), wk = 0.0032362 k( 31) = ( 0.3488372 0.0000000 0.0000000), wk = 0.0032362 k( 32) = ( 0.3604651 0.0000000 0.0000000), wk = 0.0032362 k( 33) = ( 0.3720930 0.0000000 0.0000000), wk = 0.0032362 k( 34) = ( 0.3837209 0.0000000 -0.0000000), wk = 0.0032362 k( 35) = ( 0.3953488 0.0000000 -0.0000000), wk = 0.0032362 k( 36) = ( 0.4069767 0.0000000 0.0000000), wk = 0.0032362 k( 37) = ( 0.4186047 0.0000000 0.0000000), wk = 0.0032362 k( 38) = ( 0.4302326 0.0000000 0.0000000), wk = 0.0032362 k( 39) = ( 0.4418605 0.0000000 0.0000000), wk = 0.0032362 k( 40) = ( 0.4534884 0.0000000 0.0000000), wk = 0.0032362 k( 41) = ( 0.4651163 0.0000000 0.0000000), wk = 0.0032362 k( 42) = ( 0.4767442 0.0000000 0.0000000), wk = 0.0032362 k( 43) = ( 0.4883721 0.0000000 0.0000000), wk = 0.0032362 k( 44) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0032362 k( 45) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0032362 k( 46) = ( 0.4933333 0.0133333 0.0000000), wk = 0.0032362 k( 47) = ( 0.4866667 0.0266667 0.0000000), wk = 0.0032362 k( 48) = ( 0.4800000 0.0400000 0.0000000), wk = 0.0032362 k( 49) = ( 0.4733333 0.0533333 0.0000000), wk = 0.0032362 k( 50) = ( 0.4666667 0.0666667 0.0000000), wk = 0.0032362 k( 51) = ( 0.4600000 0.0800000 0.0000000), wk = 0.0032362 k( 52) = ( 0.4533333 0.0933333 0.0000000), wk = 0.0032362 k( 53) = ( 0.4466667 0.1066667 0.0000000), wk = 0.0032362 k( 54) = ( 0.4400000 0.1200000 0.0000000), wk = 0.0032362 k( 55) = ( 0.4333333 0.1333333 0.0000000), wk = 0.0032362 k( 56) = ( 0.4266667 0.1466667 0.0000000), wk = 0.0032362 k( 57) = ( 0.4200000 0.1600000 0.0000000), wk = 0.0032362 k( 58) = ( 0.4133333 0.1733333 0.0000000), wk = 0.0032362 k( 59) = ( 0.4066667 0.1866667 -0.0000000), wk = 0.0032362 k( 60) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0032362 k( 61) = ( 0.3933333 0.2133333 0.0000000), wk = 0.0032362 k( 62) = ( 0.3866667 0.2266667 0.0000000), wk = 0.0032362 k( 63) = ( 0.3800000 0.2400000 0.0000000), wk = 0.0032362 k( 64) = ( 0.3733333 0.2533333 0.0000000), wk = 0.0032362 k( 65) = ( 0.3666667 0.2666667 0.0000000), wk = 0.0032362 k( 66) = ( 0.3600000 0.2800000 0.0000000), wk = 0.0032362 k( 67) = ( 0.3533333 0.2933333 0.0000000), wk = 0.0032362 k( 68) = ( 0.3466667 0.3066667 0.0000000), wk = 0.0032362 k( 69) = ( 0.3400000 0.3200000 0.0000000), wk = 0.0032362 k( 70) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0032362 k( 71) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0032362 k( 72) = ( 0.3265306 0.3265306 0.0000000), wk = 0.0032362 k( 73) = ( 0.3197279 0.3197279 0.0000000), wk = 0.0032362 k( 74) = ( 0.3129252 0.3129252 -0.0000000), wk = 0.0032362 k( 75) = ( 0.3061224 0.3061225 0.0000000), wk = 0.0032362 k( 76) = ( 0.2993197 0.2993197 0.0000000), wk = 0.0032362 k( 77) = ( 0.2925170 0.2925170 0.0000000), wk = 0.0032362 k( 78) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0032362 k( 79) = ( 0.2789116 0.2789116 0.0000000), wk = 0.0032362 k( 80) = ( 0.2721088 0.2721088 0.0000000), wk = 0.0032362 k( 81) = ( 0.2653061 0.2653061 0.0000000), wk = 0.0032362 k( 82) = ( 0.2585034 0.2585034 0.0000000), wk = 0.0032362 k( 83) = ( 0.2517007 0.2517007 0.0000000), wk = 0.0032362 k( 84) = ( 0.2448980 0.2448980 0.0000000), wk = 0.0032362 k( 85) = ( 0.2380952 0.2380952 0.0000000), wk = 0.0032362 k( 86) = ( 0.2312925 0.2312925 0.0000000), wk = 0.0032362 k( 87) = ( 0.2244898 0.2244898 0.0000000), wk = 0.0032362 k( 88) = ( 0.2176871 0.2176871 0.0000000), wk = 0.0032362 k( 89) = ( 0.2108843 0.2108843 0.0000000), wk = 0.0032362 k( 90) = ( 0.2040816 0.2040816 0.0000000), wk = 0.0032362 k( 91) = ( 0.1972789 0.1972789 0.0000000), wk = 0.0032362 k( 92) = ( 0.1904762 0.1904762 0.0000000), wk = 0.0032362 k( 93) = ( 0.1836735 0.1836735 0.0000000), wk = 0.0032362 k( 94) = ( 0.1768707 0.1768707 0.0000000), wk = 0.0032362 k( 95) = ( 0.1700680 0.1700680 0.0000000), wk = 0.0032362 k( 96) = ( 0.1632653 0.1632653 -0.0000000), wk = 0.0032362 k( 97) = ( 0.1564626 0.1564626 0.0000000), wk = 0.0032362 k( 98) = ( 0.1496599 0.1496599 0.0000000), wk = 0.0032362 k( 99) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0032362 k( 100) = ( 0.1360544 0.1360544 0.0000000), wk = 0.0032362 k( 101) = ( 0.1292517 0.1292517 0.0000000), wk = 0.0032362 k( 102) = ( 0.1224490 0.1224490 0.0000000), wk = 0.0032362 k( 103) = ( 0.1156463 0.1156463 0.0000000), wk = 0.0032362 k( 104) = ( 0.1088435 0.1088435 0.0000000), wk = 0.0032362 k( 105) = ( 0.1020408 0.1020408 0.0000000), wk = 0.0032362 k( 106) = ( 0.0952381 0.0952381 0.0000000), wk = 0.0032362 k( 107) = ( 0.0884354 0.0884354 0.0000000), wk = 0.0032362 k( 108) = ( 0.0816327 0.0816327 0.0000000), wk = 0.0032362 k( 109) = ( 0.0748299 0.0748299 0.0000000), wk = 0.0032362 k( 110) = ( 0.0680272 0.0680272 0.0000000), wk = 0.0032362 k( 111) = ( 0.0612245 0.0612245 0.0000000), wk = 0.0032362 k( 112) = ( 0.0544218 0.0544218 0.0000000), wk = 0.0032362 k( 113) = ( 0.0476191 0.0476191 0.0000000), wk = 0.0032362 k( 114) = ( 0.0408163 0.0408163 0.0000000), wk = 0.0032362 k( 115) = ( 0.0340136 0.0340136 0.0000000), wk = 0.0032362 k( 116) = ( 0.0272109 0.0272109 0.0000000), wk = 0.0032362 k( 117) = ( 0.0204082 0.0204082 0.0000000), wk = 0.0032362 k( 118) = ( 0.0136054 0.0136054 0.0000000), wk = 0.0032362 k( 119) = ( 0.0068027 0.0068027 0.0000000), wk = 0.0032362 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032362 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032362 k( 122) = ( 0.0000000 0.0000000 0.0227273), wk = 0.0032362 k( 123) = ( 0.0000000 0.0000000 0.0454546), wk = 0.0032362 k( 124) = ( 0.0000000 0.0000000 0.0681818), wk = 0.0032362 k( 125) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0032362 k( 126) = ( 0.0000000 0.0000000 0.1136364), wk = 0.0032362 k( 127) = ( 0.0000000 0.0000000 0.1363636), wk = 0.0032362 k( 128) = ( 0.0000000 0.0000000 0.1590909), wk = 0.0032362 k( 129) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0032362 k( 130) = ( 0.0000000 0.0000000 0.2045454), wk = 0.0032362 k( 131) = ( 0.0000000 0.0000000 0.2272727), wk = 0.0032362 k( 132) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0032362 k( 133) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0032362 k( 134) = ( 0.0000000 0.0000000 0.2954545), wk = 0.0032362 k( 135) = ( 0.0000000 0.0000000 0.3181818), wk = 0.0032362 k( 136) = ( 0.0000000 0.0000000 0.3409091), wk = 0.0032362 k( 137) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0032362 k( 138) = ( 0.0000000 0.0000000 0.3863636), wk = 0.0032362 k( 139) = ( 0.0000000 0.0000000 0.4090909), wk = 0.0032362 k( 140) = ( 0.0000000 0.0000000 0.4318182), wk = 0.0032362 k( 141) = ( 0.0000000 0.0000000 0.4545454), wk = 0.0032362 k( 142) = ( 0.0000000 0.0000000 0.4772727), wk = 0.0032362 k( 143) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032362 k( 144) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032362 k( 145) = ( 0.0116279 0.0000000 0.5000000), wk = 0.0032362 k( 146) = ( 0.0232558 0.0000000 0.5000000), wk = 0.0032362 k( 147) = ( 0.0348837 0.0000000 0.5000000), wk = 0.0032362 k( 148) = ( 0.0465116 0.0000000 0.5000000), wk = 0.0032362 k( 149) = ( 0.0581395 0.0000000 0.5000000), wk = 0.0032362 k( 150) = ( 0.0697674 0.0000000 0.5000000), wk = 0.0032362 k( 151) = ( 0.0813954 0.0000000 0.5000000), wk = 0.0032362 k( 152) = ( 0.0930233 0.0000000 0.5000000), wk = 0.0032362 k( 153) = ( 0.1046512 0.0000000 0.5000000), wk = 0.0032362 k( 154) = ( 0.1162791 0.0000000 0.5000000), wk = 0.0032362 k( 155) = ( 0.1279070 0.0000000 0.5000000), wk = 0.0032362 k( 156) = ( 0.1395349 0.0000000 0.5000000), wk = 0.0032362 k( 157) = ( 0.1511628 0.0000000 0.5000000), wk = 0.0032362 k( 158) = ( 0.1627907 0.0000000 0.5000000), wk = 0.0032362 k( 159) = ( 0.1744186 0.0000000 0.5000000), wk = 0.0032362 k( 160) = ( 0.1860465 0.0000000 0.5000000), wk = 0.0032362 k( 161) = ( 0.1976744 0.0000000 0.5000000), wk = 0.0032362 k( 162) = ( 0.2093023 0.0000000 0.5000000), wk = 0.0032362 k( 163) = ( 0.2209302 0.0000000 0.5000000), wk = 0.0032362 k( 164) = ( 0.2325581 0.0000000 0.5000000), wk = 0.0032362 k( 165) = ( 0.2441860 0.0000000 0.5000000), wk = 0.0032362 k( 166) = ( 0.2558140 0.0000000 0.5000000), wk = 0.0032362 k( 167) = ( 0.2674419 0.0000000 0.5000000), wk = 0.0032362 k( 168) = ( 0.2790698 0.0000000 0.5000000), wk = 0.0032362 k( 169) = ( 0.2906977 0.0000000 0.5000000), wk = 0.0032362 k( 170) = ( 0.3023256 0.0000000 0.5000000), wk = 0.0032362 k( 171) = ( 0.3139535 0.0000000 0.5000000), wk = 0.0032362 k( 172) = ( 0.3255814 0.0000000 0.5000000), wk = 0.0032362 k( 173) = ( 0.3372093 0.0000000 0.5000000), wk = 0.0032362 k( 174) = ( 0.3488372 0.0000000 0.5000000), wk = 0.0032362 k( 175) = ( 0.3604651 0.0000000 0.5000000), wk = 0.0032362 k( 176) = ( 0.3720930 0.0000000 0.5000000), wk = 0.0032362 k( 177) = ( 0.3837209 0.0000000 0.5000000), wk = 0.0032362 k( 178) = ( 0.3953488 0.0000000 0.5000000), wk = 0.0032362 k( 179) = ( 0.4069767 0.0000000 0.5000000), wk = 0.0032362 k( 180) = ( 0.4186047 0.0000000 0.5000000), wk = 0.0032362 k( 181) = ( 0.4302326 0.0000000 0.5000000), wk = 0.0032362 k( 182) = ( 0.4418605 0.0000000 0.5000000), wk = 0.0032362 k( 183) = ( 0.4534884 0.0000000 0.5000000), wk = 0.0032362 k( 184) = ( 0.4651163 0.0000000 0.5000000), wk = 0.0032362 k( 185) = ( 0.4767442 0.0000000 0.5000000), wk = 0.0032362 k( 186) = ( 0.4883721 0.0000000 0.5000000), wk = 0.0032362 k( 187) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032362 k( 188) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032362 k( 189) = ( 0.4933333 0.0133333 0.5000000), wk = 0.0032362 k( 190) = ( 0.4866667 0.0266667 0.5000000), wk = 0.0032362 k( 191) = ( 0.4800000 0.0400000 0.5000000), wk = 0.0032362 k( 192) = ( 0.4733333 0.0533333 0.5000000), wk = 0.0032362 k( 193) = ( 0.4666667 0.0666667 0.5000000), wk = 0.0032362 k( 194) = ( 0.4600000 0.0800000 0.5000000), wk = 0.0032362 k( 195) = ( 0.4533333 0.0933333 0.5000000), wk = 0.0032362 k( 196) = ( 0.4466667 0.1066667 0.5000000), wk = 0.0032362 k( 197) = ( 0.4400000 0.1200000 0.5000000), wk = 0.0032362 k( 198) = ( 0.4333333 0.1333333 0.5000000), wk = 0.0032362 k( 199) = ( 0.4266667 0.1466667 0.5000000), wk = 0.0032362 k( 200) = ( 0.4200000 0.1600000 0.5000000), wk = 0.0032362 k( 201) = ( 0.4133333 0.1733333 0.5000000), wk = 0.0032362 k( 202) = ( 0.4066667 0.1866667 0.5000000), wk = 0.0032362 k( 203) = ( 0.4000000 0.2000000 0.5000000), wk = 0.0032362 k( 204) = ( 0.3933333 0.2133333 0.5000000), wk = 0.0032362 k( 205) = ( 0.3866667 0.2266667 0.5000000), wk = 0.0032362 k( 206) = ( 0.3800000 0.2400000 0.5000000), wk = 0.0032362 k( 207) = ( 0.3733333 0.2533333 0.5000000), wk = 0.0032362 k( 208) = ( 0.3666667 0.2666667 0.5000000), wk = 0.0032362 k( 209) = ( 0.3600000 0.2800000 0.5000000), wk = 0.0032362 k( 210) = ( 0.3533333 0.2933333 0.5000000), wk = 0.0032362 k( 211) = ( 0.3466667 0.3066667 0.5000000), wk = 0.0032362 k( 212) = ( 0.3400000 0.3200000 0.5000000), wk = 0.0032362 k( 213) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0032362 k( 214) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0032362 k( 215) = ( 0.3265306 0.3265306 0.5000000), wk = 0.0032362 k( 216) = ( 0.3197279 0.3197279 0.5000000), wk = 0.0032362 k( 217) = ( 0.3129252 0.3129252 0.5000000), wk = 0.0032362 k( 218) = ( 0.3061224 0.3061225 0.5000000), wk = 0.0032362 k( 219) = ( 0.2993197 0.2993197 0.5000000), wk = 0.0032362 k( 220) = ( 0.2925170 0.2925170 0.5000000), wk = 0.0032362 k( 221) = ( 0.2857143 0.2857143 0.5000000), wk = 0.0032362 k( 222) = ( 0.2789116 0.2789116 0.5000000), wk = 0.0032362 k( 223) = ( 0.2721088 0.2721088 0.5000000), wk = 0.0032362 k( 224) = ( 0.2653061 0.2653061 0.5000000), wk = 0.0032362 k( 225) = ( 0.2585034 0.2585034 0.5000000), wk = 0.0032362 k( 226) = ( 0.2517007 0.2517007 0.5000000), wk = 0.0032362 k( 227) = ( 0.2448980 0.2448980 0.5000000), wk = 0.0032362 k( 228) = ( 0.2380952 0.2380952 0.5000000), wk = 0.0032362 k( 229) = ( 0.2312925 0.2312925 0.5000000), wk = 0.0032362 k( 230) = ( 0.2244898 0.2244898 0.5000000), wk = 0.0032362 k( 231) = ( 0.2176871 0.2176871 0.5000000), wk = 0.0032362 k( 232) = ( 0.2108843 0.2108843 0.5000000), wk = 0.0032362 k( 233) = ( 0.2040816 0.2040816 0.5000000), wk = 0.0032362 k( 234) = ( 0.1972789 0.1972789 0.5000000), wk = 0.0032362 k( 235) = ( 0.1904762 0.1904762 0.5000000), wk = 0.0032362 k( 236) = ( 0.1836735 0.1836735 0.5000000), wk = 0.0032362 k( 237) = ( 0.1768707 0.1768707 0.5000000), wk = 0.0032362 k( 238) = ( 0.1700680 0.1700680 0.5000000), wk = 0.0032362 k( 239) = ( 0.1632653 0.1632653 0.5000000), wk = 0.0032362 k( 240) = ( 0.1564626 0.1564626 0.5000000), wk = 0.0032362 k( 241) = ( 0.1496599 0.1496599 0.5000000), wk = 0.0032362 k( 242) = ( 0.1428571 0.1428571 0.5000000), wk = 0.0032362 k( 243) = ( 0.1360544 0.1360544 0.5000000), wk = 0.0032362 k( 244) = ( 0.1292517 0.1292517 0.5000000), wk = 0.0032362 k( 245) = ( 0.1224490 0.1224490 0.5000000), wk = 0.0032362 k( 246) = ( 0.1156463 0.1156463 0.5000000), wk = 0.0032362 k( 247) = ( 0.1088435 0.1088435 0.5000000), wk = 0.0032362 k( 248) = ( 0.1020408 0.1020408 0.5000000), wk = 0.0032362 k( 249) = ( 0.0952381 0.0952381 0.5000000), wk = 0.0032362 k( 250) = ( 0.0884354 0.0884354 0.5000000), wk = 0.0032362 k( 251) = ( 0.0816327 0.0816327 0.5000000), wk = 0.0032362 k( 252) = ( 0.0748299 0.0748299 0.5000000), wk = 0.0032362 k( 253) = ( 0.0680272 0.0680272 0.5000000), wk = 0.0032362 k( 254) = ( 0.0612245 0.0612245 0.5000000), wk = 0.0032362 k( 255) = ( 0.0544218 0.0544218 0.5000000), wk = 0.0032362 k( 256) = ( 0.0476191 0.0476191 0.5000000), wk = 0.0032362 k( 257) = ( 0.0408163 0.0408163 0.5000000), wk = 0.0032362 k( 258) = ( 0.0340136 0.0340136 0.5000000), wk = 0.0032362 k( 259) = ( 0.0272109 0.0272109 0.5000000), wk = 0.0032362 k( 260) = ( 0.0204082 0.0204082 0.5000000), wk = 0.0032362 k( 261) = ( 0.0136054 0.0136054 0.5000000), wk = 0.0032362 k( 262) = ( 0.0068027 0.0068027 0.5000000), wk = 0.0032362 k( 263) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032362 k( 264) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032362 k( 265) = ( 0.5000000 0.0000000 0.4772727), wk = 0.0032362 k( 266) = ( 0.5000000 0.0000000 0.4545454), wk = 0.0032362 k( 267) = ( 0.5000000 0.0000000 0.4318182), wk = 0.0032362 k( 268) = ( 0.5000000 0.0000000 0.4090909), wk = 0.0032362 k( 269) = ( 0.5000000 0.0000000 0.3863636), wk = 0.0032362 k( 270) = ( 0.5000000 0.0000000 0.3636364), wk = 0.0032362 k( 271) = ( 0.5000000 0.0000000 0.3409091), wk = 0.0032362 k( 272) = ( 0.5000000 0.0000000 0.3181818), wk = 0.0032362 k( 273) = ( 0.5000000 0.0000000 0.2954545), wk = 0.0032362 k( 274) = ( 0.5000000 0.0000000 0.2727273), wk = 0.0032362 k( 275) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0032362 k( 276) = ( 0.5000000 0.0000000 0.2272727), wk = 0.0032362 k( 277) = ( 0.5000000 0.0000000 0.2045454), wk = 0.0032362 k( 278) = ( 0.5000000 0.0000000 0.1818182), wk = 0.0032362 k( 279) = ( 0.5000000 0.0000000 0.1590909), wk = 0.0032362 k( 280) = ( 0.5000000 0.0000000 0.1363636), wk = 0.0032362 k( 281) = ( 0.5000000 0.0000000 0.1136364), wk = 0.0032362 k( 282) = ( 0.5000000 0.0000000 0.0909091), wk = 0.0032362 k( 283) = ( 0.5000000 0.0000000 0.0681818), wk = 0.0032362 k( 284) = ( 0.5000000 0.0000000 0.0454546), wk = 0.0032362 k( 285) = ( 0.5000000 0.0000000 0.0227273), wk = 0.0032362 k( 286) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0032362 k( 287) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0032362 k( 288) = ( 0.3333333 0.3333333 0.0227273), wk = 0.0032362 k( 289) = ( 0.3333333 0.3333333 0.0454546), wk = 0.0032362 k( 290) = ( 0.3333333 0.3333333 0.0681818), wk = 0.0032362 k( 291) = ( 0.3333333 0.3333333 0.0909091), wk = 0.0032362 k( 292) = ( 0.3333333 0.3333333 0.1136364), wk = 0.0032362 k( 293) = ( 0.3333333 0.3333333 0.1363636), wk = 0.0032362 k( 294) = ( 0.3333333 0.3333333 0.1590909), wk = 0.0032362 k( 295) = ( 0.3333333 0.3333333 0.1818182), wk = 0.0032362 k( 296) = ( 0.3333333 0.3333333 0.2045454), wk = 0.0032362 k( 297) = ( 0.3333333 0.3333333 0.2272727), wk = 0.0032362 k( 298) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0032362 k( 299) = ( 0.3333333 0.3333333 0.2727273), wk = 0.0032362 k( 300) = ( 0.3333333 0.3333333 0.2954545), wk = 0.0032362 k( 301) = ( 0.3333333 0.3333333 0.3181818), wk = 0.0032362 k( 302) = ( 0.3333333 0.3333333 0.3409091), wk = 0.0032362 k( 303) = ( 0.3333333 0.3333333 0.3636364), wk = 0.0032362 k( 304) = ( 0.3333333 0.3333333 0.3863636), wk = 0.0032362 k( 305) = ( 0.3333333 0.3333333 0.4090909), wk = 0.0032362 k( 306) = ( 0.3333333 0.3333333 0.4318182), wk = 0.0032362 k( 307) = ( 0.3333333 0.3333333 0.4545455), wk = 0.0032362 k( 308) = ( 0.3333333 0.3333333 0.4772727), wk = 0.0032362 k( 309) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0032362 Dense grid: 47287 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 32321 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 192, 44) NL pseudopotentials 0.20 Mb ( 96, 136) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 986) G-vector shells 0.00 Mb ( 478) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.52 Mb ( 192, 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 43.3 secs Computing kpt #: 2 total cpu time spent up to now is 45.1 secs Computing kpt #: 3 total cpu time spent up to now is 46.9 secs Computing kpt #: 4 total cpu time spent up to now is 48.6 secs Computing kpt #: 5 total cpu time spent up to now is 50.3 secs Computing kpt #: 6 total cpu time spent up to now is 52.0 secs Computing kpt #: 7 total cpu time spent up to now is 53.7 secs Computing kpt #: 8 total cpu time spent up to now is 55.5 secs Computing kpt #: 9 total cpu time spent up to now is 57.2 secs Computing kpt #: 10 total cpu time spent up to now is 58.9 secs Computing kpt #: 11 total cpu time spent up to now is 60.5 secs Computing kpt #: 12 total cpu time spent up to now is 62.0 secs Computing kpt #: 13 total cpu time spent up to now is 63.7 secs Computing kpt #: 14 total cpu time spent up to now is 65.2 secs Computing kpt #: 15 total cpu time spent up to now is 66.7 secs Computing kpt #: 16 total cpu time spent up to now is 68.2 secs Computing kpt #: 17 total cpu time spent up to now is 69.7 secs Computing kpt #: 18 total cpu time spent up to now is 71.2 secs Computing kpt #: 19 total cpu time spent up to now is 72.5 secs Computing kpt #: 20 total cpu time spent up to now is 74.0 secs Computing kpt #: 21 total cpu time spent up to now is 75.5 secs Computing kpt #: 22 total cpu time spent up to now is 77.1 secs Computing kpt #: 23 total cpu time spent up to now is 78.6 secs Computing kpt #: 24 total cpu time spent up to now is 80.2 secs Computing kpt #: 25 total cpu time spent up to now is 82.0 secs Computing kpt #: 26 total cpu time spent up to now is 84.0 secs Computing kpt #: 27 total cpu time spent up to now is 86.1 secs Computing kpt #: 28 total cpu time spent up to now is 88.0 secs Computing kpt #: 29 total cpu time spent up to now is 89.6 secs Computing kpt #: 30 total cpu time spent up to now is 91.5 secs Computing kpt #: 31 total cpu time spent up to now is 93.3 secs Computing kpt #: 32 total cpu time spent up to now is 95.3 secs Computing kpt #: 33 total cpu time spent up to now is 97.2 secs Computing kpt #: 34 total cpu time spent up to now is 98.8 secs Computing kpt #: 35 total cpu time spent up to now is 100.7 secs Computing kpt #: 36 total cpu time spent up to now is 102.4 secs Computing kpt #: 37 total cpu time spent up to now is 104.0 secs Computing kpt #: 38 total cpu time spent up to now is 105.6 secs Computing kpt #: 39 total cpu time spent up to now is 107.3 secs Computing kpt #: 40 total cpu time spent up to now is 108.9 secs Computing kpt #: 41 total cpu time spent up to now is 110.5 secs Computing kpt #: 42 total cpu time spent up to now is 112.1 secs Computing kpt #: 43 total cpu time spent up to now is 113.7 secs Computing kpt #: 44 total cpu time spent up to now is 115.3 secs Computing kpt #: 45 total cpu time spent up to now is 116.9 secs Computing kpt #: 46 total cpu time spent up to now is 118.5 secs Computing kpt #: 47 total cpu time spent up to now is 120.0 secs Computing kpt #: 48 total cpu time spent up to now is 121.6 secs Computing kpt #: 49 total cpu time spent up to now is 123.2 secs Computing kpt #: 50 total cpu time spent up to now is 124.9 secs Computing kpt #: 51 total cpu time spent up to now is 126.4 secs Computing kpt #: 52 total cpu time spent up to now is 127.7 secs Computing kpt #: 53 total cpu time spent up to now is 129.0 secs Computing kpt #: 54 total cpu time spent up to now is 130.3 secs Computing kpt #: 55 total cpu time spent up to now is 131.6 secs Computing kpt #: 56 total cpu time spent up to now is 132.8 secs Computing kpt #: 57 total cpu time spent up to now is 134.0 secs Computing kpt #: 58 total cpu time spent up to now is 135.2 secs Computing kpt #: 59 total cpu time spent up to now is 136.4 secs Computing kpt #: 60 total cpu time spent up to now is 137.6 secs Computing kpt #: 61 total cpu time spent up to now is 138.8 secs Computing kpt #: 62 total cpu time spent up to now is 140.0 secs Computing kpt #: 63 total cpu time spent up to now is 141.2 secs Computing kpt #: 64 total cpu time spent up to now is 142.3 secs Computing kpt #: 65 total cpu time spent up to now is 143.5 secs Computing kpt #: 66 total cpu time spent up to now is 144.7 secs Computing kpt #: 67 total cpu time spent up to now is 145.9 secs Computing kpt #: 68 total cpu time spent up to now is 147.2 secs Computing kpt #: 69 total cpu time spent up to now is 148.5 secs Computing kpt #: 70 total cpu time spent up to now is 149.8 secs Computing kpt #: 71 total cpu time spent up to now is 151.0 secs Computing kpt #: 72 total cpu time spent up to now is 152.2 secs Computing kpt #: 73 total cpu time spent up to now is 153.5 secs Computing kpt #: 74 total cpu time spent up to now is 154.8 secs Computing kpt #: 75 total cpu time spent up to now is 156.1 secs Computing kpt #: 76 total cpu time spent up to now is 157.3 secs Computing kpt #: 77 total cpu time spent up to now is 158.6 secs Computing kpt #: 78 total cpu time spent up to now is 159.9 secs Computing kpt #: 79 total cpu time spent up to now is 161.2 secs Computing kpt #: 80 total cpu time spent up to now is 162.6 secs Computing kpt #: 81 total cpu time spent up to now is 164.0 secs Computing kpt #: 82 total cpu time spent up to now is 165.3 secs Computing kpt #: 83 total cpu time spent up to now is 166.7 secs Computing kpt #: 84 total cpu time spent up to now is 168.1 secs Computing kpt #: 85 total cpu time spent up to now is 169.4 secs Computing kpt #: 86 total cpu time spent up to now is 170.8 secs Computing kpt #: 87 total cpu time spent up to now is 172.4 secs Computing kpt #: 88 total cpu time spent up to now is 173.8 secs Computing kpt #: 89 total cpu time spent up to now is 175.5 secs Computing kpt #: 90 total cpu time spent up to now is 176.9 secs Computing kpt #: 91 total cpu time spent up to now is 178.3 secs Computing kpt #: 92 total cpu time spent up to now is 179.7 secs Computing kpt #: 93 total cpu time spent up to now is 181.1 secs Computing kpt #: 94 total cpu time spent up to now is 182.4 secs Computing kpt #: 95 total cpu time spent up to now is 183.7 secs Computing kpt #: 96 total cpu time spent up to now is 185.0 secs Computing kpt #: 97 total cpu time spent up to now is 186.2 secs Computing kpt #: 98 total cpu time spent up to now is 187.4 secs Computing kpt #: 99 total cpu time spent up to now is 188.6 secs Computing kpt #: 100 total cpu time spent up to now is 189.9 secs Computing kpt #: 101 total cpu time spent up to now is 191.1 secs Computing kpt #: 102 total cpu time spent up to now is 192.3 secs Computing kpt #: 103 total cpu time spent up to now is 193.5 secs Computing kpt #: 104 total cpu time spent up to now is 194.7 secs Computing kpt #: 105 total cpu time spent up to now is 196.0 secs Computing kpt #: 106 total cpu time spent up to now is 197.4 secs Computing kpt #: 107 total cpu time spent up to now is 198.7 secs Computing kpt #: 108 total cpu time spent up to now is 200.0 secs Computing kpt #: 109 total cpu time spent up to now is 201.4 secs Computing kpt #: 110 total cpu time spent up to now is 202.8 secs Computing kpt #: 111 total cpu time spent up to now is 204.3 secs Computing kpt #: 112 total cpu time spent up to now is 205.7 secs Computing kpt #: 113 total cpu time spent up to now is 207.1 secs Computing kpt #: 114 total cpu time spent up to now is 208.7 secs Computing kpt #: 115 total cpu time spent up to now is 211.5 secs Computing kpt #: 116 total cpu time spent up to now is 213.4 secs Computing kpt #: 117 total cpu time spent up to now is 215.2 secs Computing kpt #: 118 total cpu time spent up to now is 216.9 secs Computing kpt #: 119 total cpu time spent up to now is 218.6 secs Computing kpt #: 120 total cpu time spent up to now is 220.3 secs Computing kpt #: 121 total cpu time spent up to now is 221.9 secs Computing kpt #: 122 total cpu time spent up to now is 223.6 secs Computing kpt #: 123 total cpu time spent up to now is 225.3 secs Computing kpt #: 124 total cpu time spent up to now is 227.0 secs Computing kpt #: 125 total cpu time spent up to now is 228.7 secs Computing kpt #: 126 total cpu time spent up to now is 230.3 secs Computing kpt #: 127 total cpu time spent up to now is 232.0 secs Computing kpt #: 128 total cpu time spent up to now is 233.7 secs Computing kpt #: 129 total cpu time spent up to now is 235.3 secs Computing kpt #: 130 total cpu time spent up to now is 237.0 secs Computing kpt #: 131 total cpu time spent up to now is 238.7 secs Computing kpt #: 132 total cpu time spent up to now is 240.4 secs Computing kpt #: 133 total cpu time spent up to now is 242.1 secs Computing kpt #: 134 total cpu time spent up to now is 243.9 secs Computing kpt #: 135 total cpu time spent up to now is 246.0 secs Computing kpt #: 136 total cpu time spent up to now is 247.8 secs Computing kpt #: 137 total cpu time spent up to now is 249.5 secs Computing kpt #: 138 total cpu time spent up to now is 251.2 secs Computing kpt #: 139 total cpu time spent up to now is 252.9 secs Computing kpt #: 140 total cpu time spent up to now is 254.6 secs Computing kpt #: 141 total cpu time spent up to now is 256.3 secs Computing kpt #: 142 total cpu time spent up to now is 258.0 secs Computing kpt #: 143 total cpu time spent up to now is 259.6 secs Computing kpt #: 144 total cpu time spent up to now is 261.2 secs Computing kpt #: 145 total cpu time spent up to now is 263.0 secs Computing kpt #: 146 total cpu time spent up to now is 264.7 secs Computing kpt #: 147 total cpu time spent up to now is 266.2 secs Computing kpt #: 148 total cpu time spent up to now is 267.7 secs Computing kpt #: 149 total cpu time spent up to now is 269.0 secs Computing kpt #: 150 total cpu time spent up to now is 270.4 secs Computing kpt #: 151 total cpu time spent up to now is 271.6 secs Computing kpt #: 152 total cpu time spent up to now is 272.8 secs Computing kpt #: 153 total cpu time spent up to now is 274.2 secs Computing kpt #: 154 total cpu time spent up to now is 275.5 secs Computing kpt #: 155 total cpu time spent up to now is 276.7 secs Computing kpt #: 156 total cpu time spent up to now is 277.9 secs Computing kpt #: 157 total cpu time spent up to now is 279.1 secs Computing kpt #: 158 total cpu time spent up to now is 280.4 secs Computing kpt #: 159 total cpu time spent up to now is 281.6 secs Computing kpt #: 160 total cpu time spent up to now is 282.9 secs Computing kpt #: 161 total cpu time spent up to now is 284.2 secs Computing kpt #: 162 total cpu time spent up to now is 285.5 secs Computing kpt #: 163 total cpu time spent up to now is 286.8 secs Computing kpt #: 164 total cpu time spent up to now is 288.1 secs Computing kpt #: 165 total cpu time spent up to now is 289.3 secs Computing kpt #: 166 total cpu time spent up to now is 290.5 secs Computing kpt #: 167 total cpu time spent up to now is 291.8 secs Computing kpt #: 168 total cpu time spent up to now is 293.0 secs Computing kpt #: 169 total cpu time spent up to now is 294.2 secs Computing kpt #: 170 total cpu time spent up to now is 295.3 secs Computing kpt #: 171 total cpu time spent up to now is 296.5 secs Computing kpt #: 172 total cpu time spent up to now is 297.7 secs Computing kpt #: 173 total cpu time spent up to now is 298.9 secs Computing kpt #: 174 total cpu time spent up to now is 300.1 secs Computing kpt #: 175 total cpu time spent up to now is 301.1 secs Computing kpt #: 176 total cpu time spent up to now is 302.2 secs Computing kpt #: 177 total cpu time spent up to now is 303.2 secs Computing kpt #: 178 total cpu time spent up to now is 304.3 secs Computing kpt #: 179 total cpu time spent up to now is 305.4 secs Computing kpt #: 180 total cpu time spent up to now is 306.4 secs Computing kpt #: 181 total cpu time spent up to now is 307.4 secs Computing kpt #: 182 total cpu time spent up to now is 308.4 secs Computing kpt #: 183 total cpu time spent up to now is 309.5 secs Computing kpt #: 184 total cpu time spent up to now is 310.6 secs Computing kpt #: 185 total cpu time spent up to now is 311.6 secs Computing kpt #: 186 total cpu time spent up to now is 312.7 secs Computing kpt #: 187 total cpu time spent up to now is 313.6 secs Computing kpt #: 188 total cpu time spent up to now is 314.6 secs Computing kpt #: 189 total cpu time spent up to now is 315.7 secs Computing kpt #: 190 total cpu time spent up to now is 316.8 secs Computing kpt #: 191 total cpu time spent up to now is 317.8 secs Computing kpt #: 192 total cpu time spent up to now is 318.8 secs Computing kpt #: 193 total cpu time spent up to now is 320.0 secs Computing kpt #: 194 total cpu time spent up to now is 321.1 secs Computing kpt #: 195 total cpu time spent up to now is 322.3 secs Computing kpt #: 196 total cpu time spent up to now is 323.5 secs Computing kpt #: 197 total cpu time spent up to now is 324.7 secs Computing kpt #: 198 total cpu time spent up to now is 326.0 secs Computing kpt #: 199 total cpu time spent up to now is 327.3 secs Computing kpt #: 200 total cpu time spent up to now is 328.5 secs Computing kpt #: 201 total cpu time spent up to now is 329.8 secs Computing kpt #: 202 total cpu time spent up to now is 331.1 secs Computing kpt #: 203 total cpu time spent up to now is 332.4 secs Computing kpt #: 204 total cpu time spent up to now is 333.8 secs Computing kpt #: 205 total cpu time spent up to now is 335.1 secs Computing kpt #: 206 total cpu time spent up to now is 336.4 secs Computing kpt #: 207 total cpu time spent up to now is 337.6 secs Computing kpt #: 208 total cpu time spent up to now is 338.9 secs Computing kpt #: 209 total cpu time spent up to now is 340.2 secs Computing kpt #: 210 total cpu time spent up to now is 341.5 secs Computing kpt #: 211 total cpu time spent up to now is 342.8 secs Computing kpt #: 212 total cpu time spent up to now is 344.1 secs Computing kpt #: 213 total cpu time spent up to now is 345.5 secs Computing kpt #: 214 total cpu time spent up to now is 347.2 secs Computing kpt #: 215 total cpu time spent up to now is 348.5 secs Computing kpt #: 216 total cpu time spent up to now is 349.9 secs Computing kpt #: 217 total cpu time spent up to now is 351.2 secs Computing kpt #: 218 total cpu time spent up to now is 352.5 secs Computing kpt #: 219 total cpu time spent up to now is 353.7 secs Computing kpt #: 220 total cpu time spent up to now is 354.9 secs Computing kpt #: 221 total cpu time spent up to now is 356.1 secs Computing kpt #: 222 total cpu time spent up to now is 357.3 secs Computing kpt #: 223 total cpu time spent up to now is 358.5 secs Computing kpt #: 224 total cpu time spent up to now is 359.7 secs Computing kpt #: 225 total cpu time spent up to now is 360.9 secs Computing kpt #: 226 total cpu time spent up to now is 362.1 secs Computing kpt #: 227 total cpu time spent up to now is 363.3 secs Computing kpt #: 228 total cpu time spent up to now is 364.5 secs Computing kpt #: 229 total cpu time spent up to now is 365.6 secs Computing kpt #: 230 total cpu time spent up to now is 366.6 secs Computing kpt #: 231 total cpu time spent up to now is 367.7 secs Computing kpt #: 232 total cpu time spent up to now is 368.9 secs Computing kpt #: 233 total cpu time spent up to now is 370.0 secs Computing kpt #: 234 total cpu time spent up to now is 371.2 secs Computing kpt #: 235 total cpu time spent up to now is 372.3 secs Computing kpt #: 236 total cpu time spent up to now is 373.4 secs Computing kpt #: 237 total cpu time spent up to now is 374.6 secs Computing kpt #: 238 total cpu time spent up to now is 375.8 secs Computing kpt #: 239 total cpu time spent up to now is 377.1 secs Computing kpt #: 240 total cpu time spent up to now is 378.2 secs Computing kpt #: 241 total cpu time spent up to now is 379.4 secs Computing kpt #: 242 total cpu time spent up to now is 380.6 secs Computing kpt #: 243 total cpu time spent up to now is 381.9 secs Computing kpt #: 244 total cpu time spent up to now is 383.1 secs Computing kpt #: 245 total cpu time spent up to now is 384.2 secs Computing kpt #: 246 total cpu time spent up to now is 385.3 secs Computing kpt #: 247 total cpu time spent up to now is 386.5 secs Computing kpt #: 248 total cpu time spent up to now is 387.7 secs Computing kpt #: 249 total cpu time spent up to now is 388.9 secs Computing kpt #: 250 total cpu time spent up to now is 390.1 secs Computing kpt #: 251 total cpu time spent up to now is 391.3 secs Computing kpt #: 252 total cpu time spent up to now is 392.5 secs Computing kpt #: 253 total cpu time spent up to now is 393.8 secs Computing kpt #: 254 total cpu time spent up to now is 395.0 secs Computing kpt #: 255 total cpu time spent up to now is 396.3 secs Computing kpt #: 256 total cpu time spent up to now is 397.5 secs Computing kpt #: 257 total cpu time spent up to now is 398.9 secs Computing kpt #: 258 total cpu time spent up to now is 400.3 secs Computing kpt #: 259 total cpu time spent up to now is 401.7 secs Computing kpt #: 260 total cpu time spent up to now is 403.2 secs Computing kpt #: 261 total cpu time spent up to now is 404.9 secs Computing kpt #: 262 total cpu time spent up to now is 406.7 secs Computing kpt #: 263 total cpu time spent up to now is 408.5 secs Computing kpt #: 264 total cpu time spent up to now is 409.5 secs Computing kpt #: 265 total cpu time spent up to now is 410.5 secs Computing kpt #: 266 total cpu time spent up to now is 411.7 secs Computing kpt #: 267 total cpu time spent up to now is 412.7 secs Computing kpt #: 268 total cpu time spent up to now is 413.8 secs Computing kpt #: 269 total cpu time spent up to now is 414.8 secs Computing kpt #: 270 total cpu time spent up to now is 415.8 secs Computing kpt #: 271 total cpu time spent up to now is 416.8 secs Computing kpt #: 272 total cpu time spent up to now is 417.8 secs Computing kpt #: 273 total cpu time spent up to now is 419.0 secs Computing kpt #: 274 total cpu time spent up to now is 420.1 secs Computing kpt #: 275 total cpu time spent up to now is 421.3 secs Computing kpt #: 276 total cpu time spent up to now is 422.4 secs Computing kpt #: 277 total cpu time spent up to now is 423.5 secs Computing kpt #: 278 total cpu time spent up to now is 424.8 secs Computing kpt #: 279 total cpu time spent up to now is 425.9 secs Computing kpt #: 280 total cpu time spent up to now is 427.1 secs Computing kpt #: 281 total cpu time spent up to now is 428.3 secs Computing kpt #: 282 total cpu time spent up to now is 429.6 secs Computing kpt #: 283 total cpu time spent up to now is 430.9 secs Computing kpt #: 284 total cpu time spent up to now is 432.5 secs Computing kpt #: 285 total cpu time spent up to now is 434.1 secs Computing kpt #: 286 total cpu time spent up to now is 435.7 secs Computing kpt #: 287 total cpu time spent up to now is 436.8 secs Computing kpt #: 288 total cpu time spent up to now is 438.0 secs Computing kpt #: 289 total cpu time spent up to now is 439.2 secs Computing kpt #: 290 total cpu time spent up to now is 440.4 secs Computing kpt #: 291 total cpu time spent up to now is 441.6 secs Computing kpt #: 292 total cpu time spent up to now is 442.8 secs Computing kpt #: 293 total cpu time spent up to now is 444.0 secs Computing kpt #: 294 total cpu time spent up to now is 445.2 secs Computing kpt #: 295 total cpu time spent up to now is 446.4 secs Computing kpt #: 296 total cpu time spent up to now is 447.6 secs Computing kpt #: 297 total cpu time spent up to now is 448.8 secs Computing kpt #: 298 total cpu time spent up to now is 450.1 secs Computing kpt #: 299 total cpu time spent up to now is 451.3 secs Computing kpt #: 300 total cpu time spent up to now is 452.5 secs Computing kpt #: 301 total cpu time spent up to now is 453.7 secs Computing kpt #: 302 total cpu time spent up to now is 455.1 secs Computing kpt #: 303 total cpu time spent up to now is 456.3 secs Computing kpt #: 304 total cpu time spent up to now is 457.6 secs Computing kpt #: 305 total cpu time spent up to now is 458.8 secs Computing kpt #: 306 total cpu time spent up to now is 460.1 secs Computing kpt #: 307 total cpu time spent up to now is 461.4 secs Computing kpt #: 308 total cpu time spent up to now is 462.8 secs Computing kpt #: 309 total cpu time spent up to now is 464.7 secs ethr = 2.78E-11, avg # of iterations = 31.0 total cpu time spent up to now is 464.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3995 PWs) bands (ev): -8.5038 -8.5038 -7.7712 -7.7712 0.0391 0.0391 1.3190 1.3190 1.7092 1.7092 1.8373 1.8373 2.2058 2.2058 2.2932 2.2932 3.3502 3.3502 3.4892 3.4892 3.8316 3.8316 3.9409 3.9409 3.9489 3.9489 5.0006 5.0006 5.0871 5.0871 5.1300 5.1300 5.5133 5.5133 5.6155 5.6155 6.9520 6.9520 7.3657 7.3657 10.5725 10.5725 10.6857 10.6857 k = 0.0116 0.0067-0.0000 ( 4001 PWs) bands (ev): -8.5033 -8.5033 -7.7708 -7.7708 0.0389 0.0407 1.3113 1.3247 1.7082 1.7083 1.8293 1.8437 2.2042 2.2067 2.2924 2.2925 3.3497 3.3506 3.4891 3.4891 3.8308 3.8319 3.9405 3.9411 3.9488 3.9488 4.9951 4.9981 5.0824 5.0840 5.1294 5.1295 5.5117 5.5117 5.6109 5.6110 6.9546 6.9653 7.3676 7.3780 10.5735 10.5753 10.6845 10.6858 k = 0.0233 0.0134-0.0000 ( 4009 PWs) bands (ev): -8.5016 -8.5016 -7.7697 -7.7697 0.0400 0.0435 1.3016 1.3286 1.7051 1.7055 1.8195 1.8484 2.2017 2.2072 2.2900 2.2905 3.3492 3.3511 3.4887 3.4887 3.8297 3.8318 3.9400 3.9411 3.9484 3.9485 4.9819 4.9871 5.0713 5.0743 5.1265 5.1274 5.5063 5.5065 5.5983 5.5984 6.9729 6.9939 7.3836 7.4041 10.5778 10.5820 10.6791 10.6830 k = 0.0349 0.0201-0.0000 ( 4007 PWs) bands (ev): -8.4989 -8.4988 -7.7678 -7.7678 0.0425 0.0477 1.2898 1.3307 1.6997 1.7013 1.8081 1.8513 2.1979 2.2074 2.2861 2.2877 3.3488 3.3517 3.4880 3.4880 3.8281 3.8312 3.9392 3.9411 3.9478 3.9481 4.9607 4.9668 5.0565 5.0600 5.1205 5.1230 5.4952 5.4962 5.5805 5.5808 7.0058 7.0362 7.4130 7.4430 10.5831 10.5919 10.6655 10.6743 k = 0.0465 0.0269-0.0000 ( 4021 PWs) bands (ev): -8.4950 -8.4949 -7.7651 -7.7651 0.0461 0.0533 1.2755 1.3308 1.6921 1.6957 1.7950 1.8524 2.1924 2.2075 2.2808 2.2845 3.3483 3.3522 3.4871 3.4871 3.8262 3.8303 3.9380 3.9407 3.9469 3.9476 4.9317 4.9372 5.0398 5.0427 5.1105 5.1153 5.4758 5.4785 5.5619 5.5622 7.0514 7.0901 7.4547 7.4933 10.5833 10.6013 10.6457 10.6641 k = 0.0581 0.0336-0.0000 ( 4029 PWs) bands (ev): -8.4901 -8.4899 -7.7618 -7.7617 0.0510 0.0602 1.2587 1.3290 1.6823 1.6891 1.7803 1.8517 2.1849 2.2073 2.2742 2.2813 3.3478 3.3527 3.4859 3.4860 3.8240 3.8289 3.9365 3.9401 3.9458 3.9471 4.8956 4.8996 5.0217 5.0232 5.0963 5.1040 5.4472 5.4524 5.5456 5.5458 7.1076 7.1534 7.5073 7.5535 10.5681 10.5910 10.6394 10.6636 k = 0.0698 0.0403-0.0000 ( 4029 PWs) bands (ev): -8.4841 -8.4839 -7.7577 -7.7576 0.0570 0.0683 1.2393 1.3250 1.6703 1.6818 1.7639 1.8490 2.1751 2.2070 2.2667 2.2788 3.3474 3.3532 3.4846 3.4847 3.8215 3.8272 3.9346 3.9391 3.9447 3.9465 4.8539 4.8560 5.0016 5.0021 5.0775 5.0886 5.4117 5.4197 5.5316 5.5317 7.1723 7.2240 7.5691 7.6218 10.5356 10.5553 10.6520 10.6743 k = 0.0814 0.0470-0.0000 ( 4025 PWs) bands (ev): -8.4770 -8.4768 -7.7529 -7.7529 0.0640 0.0778 1.2169 1.3187 1.6563 1.6740 1.7460 1.8442 2.1631 2.2064 2.2586 2.2769 3.3471 3.3537 3.4832 3.4833 3.8187 3.8252 3.9321 3.9376 3.9434 3.9459 4.8080 4.8082 4.9780 4.9806 5.0541 5.0683 5.3731 5.3840 5.5182 5.5185 7.2435 7.3000 7.6382 7.6964 10.4923 10.5102 10.6656 10.6878 k = 0.0930 0.0537-0.0000 ( 4025 PWs) bands (ev): -8.4689 -8.4687 -7.7474 -7.7474 0.0721 0.0884 1.1914 1.3098 1.6405 1.6658 1.7267 1.8370 2.1493 2.2051 2.2506 2.2758 3.3466 3.3542 3.4816 3.4818 3.8158 3.8229 3.9292 3.9354 3.9421 3.9452 4.7577 4.7593 4.9522 4.9569 5.0260 5.0430 5.3346 5.3480 5.5044 5.5049 7.3195 7.3797 7.7128 7.7756 10.4426 10.4600 10.6727 10.6962 k = 0.1047 0.0604-0.0000 ( 4027 PWs) bands (ev): -8.4599 -8.4596 -7.7413 -7.7413 0.0809 0.1002 1.1628 1.2980 1.6228 1.6575 1.7064 1.8273 2.1343 2.2029 2.2431 2.2754 3.3462 3.3547 3.4799 3.4802 3.8127 3.8203 3.9257 3.9326 3.9407 3.9442 4.7059 4.7092 4.9238 4.9309 4.9936 5.0124 5.2981 5.3134 5.4894 5.4903 7.3986 7.4618 7.7910 7.8574 10.3891 10.4067 10.6711 10.6953 k = 0.1163 0.0671-0.0000 ( 4029 PWs) bands (ev): -8.4498 -8.4496 -7.7346 -7.7346 0.0905 0.1130 1.1311 1.2830 1.6031 1.6491 1.6858 1.8149 2.1185 2.1991 2.2371 2.2756 3.3457 3.3551 3.4782 3.4786 3.8094 3.8175 3.9217 3.9291 3.9390 3.9429 4.6537 4.6585 4.8926 4.9024 4.9578 4.9772 5.2647 5.2810 5.4732 5.4745 7.4794 7.5448 7.8708 7.9402 10.3334 10.3516 10.6631 10.6876 k = 0.1279 0.0738-0.0000 ( 4029 PWs) bands (ev): -8.4389 -8.4386 -7.7273 -7.7272 0.1007 0.1269 1.0962 1.2646 1.5810 1.6406 1.6657 1.7998 2.1028 2.1936 2.2330 2.2762 3.3452 3.3555 3.4766 3.4771 3.8061 3.8145 3.9171 3.9250 3.9371 3.9414 4.6021 4.6083 4.8581 4.8712 4.9202 4.9386 5.2346 5.2510 5.4556 5.4574 7.5607 7.6278 7.9506 8.0222 10.2769 10.2957 10.6537 10.6786 k = 0.1395 0.0806-0.0000 ( 4029 PWs) bands (ev): -8.4271 -8.4268 -7.7195 -7.7194 0.1113 0.1417 1.0582 1.2429 1.5558 1.6318 1.6473 1.7820 2.0875 2.1866 2.2306 2.2771 3.3446 3.3557 3.4749 3.4755 3.8027 3.8114 3.9119 3.9202 3.9347 3.9395 4.5516 4.5592 4.8201 4.8367 4.8821 4.8985 5.2072 5.2230 5.4367 5.4390 7.6414 7.7097 8.0284 8.1017 10.2206 10.2402 10.6471 10.6729 k = 0.1512 0.0873-0.0000 ( 4033 PWs) bands (ev): -8.4144 -8.4141 -7.7111 -7.7110 0.1220 0.1573 1.0174 1.2178 1.5272 1.6221 1.6313 1.7622 2.0733 2.1786 2.2295 2.2782 3.3440 3.3559 3.4733 3.4742 3.7993 3.8080 3.9060 3.9146 3.9320 3.9371 4.5028 4.5116 4.7787 4.7988 4.8446 4.8585 5.1819 5.1965 5.4166 5.4194 7.7205 7.7896 8.1026 8.1771 10.1655 10.1857 10.6466 10.6737 k = 0.1628 0.0940-0.0000 ( 4053 PWs) bands (ev): -8.4010 -8.4006 -7.7023 -7.7022 0.1326 0.1735 0.9739 1.1895 1.4952 1.6110 1.6180 1.7412 2.0601 2.1703 2.2291 2.2794 3.3431 3.3558 3.4719 3.4729 3.7959 3.8046 3.8993 3.9081 3.9288 3.9342 4.4560 4.4660 4.7348 4.7576 4.8077 4.8197 5.1579 5.1710 5.3952 5.3986 7.7969 7.8665 8.1716 8.2469 10.1122 10.1329 10.6547 10.6832 k = 0.1744 0.1007-0.0000 ( 4053 PWs) bands (ev): -8.3868 -8.3865 -7.6931 -7.6930 0.1428 0.1903 0.9280 1.1585 1.4606 1.5972 1.6074 1.7206 2.0482 2.1619 2.2293 2.2806 3.3424 3.3558 3.4707 3.4719 3.7925 3.8011 3.8918 3.9007 3.9252 3.9309 4.4117 4.4229 4.6898 4.7142 4.7714 4.7824 5.1347 5.1462 5.3729 5.3770 7.8698 7.9397 8.2341 8.3100 10.0613 10.0823 10.6730 10.7033 k = 0.1860 0.1074-0.0000 ( 4051 PWs) bands (ev): -8.3720 -8.3716 -7.6834 -7.6834 0.1524 0.2074 0.8799 1.1251 1.4240 1.5796 1.5991 1.7021 2.0375 2.1536 2.2297 2.2819 3.3415 3.3556 3.4697 3.4711 3.7891 3.7976 3.8834 3.8924 3.9213 3.9271 4.3701 4.3823 4.6445 4.6698 4.7354 4.7460 5.1119 5.1217 5.3498 5.3545 7.9382 8.0083 8.2893 8.3655 10.0133 10.0342 10.7027 10.7350 k = 0.1977 0.1141-0.0000 ( 4047 PWs) bands (ev): -8.3565 -8.3561 -7.6735 -7.6734 0.1608 0.2246 0.8301 1.0899 1.3861 1.5572 1.5926 1.6871 2.0278 2.1456 2.2303 2.2830 3.3406 3.3554 3.4689 3.4707 3.7858 3.7939 3.8741 3.8831 3.9170 3.9228 4.3314 4.3446 4.5999 4.6257 4.6996 4.7102 5.0891 5.0972 5.3261 5.3315 8.0015 8.0715 8.3368 8.4128 9.9683 9.9889 10.7443 10.7788 k = 0.2093 0.1208-0.0000 ( 4031 PWs) bands (ev): -8.3405 -8.3401 -7.6633 -7.6633 0.1677 0.2418 0.7787 1.0533 1.3480 1.5304 1.5878 1.6761 2.0190 2.1378 2.2309 2.2840 3.3397 3.3551 3.4684 3.4705 3.7825 3.7901 3.8638 3.8727 3.9124 3.9183 4.2957 4.3096 4.5566 4.5825 4.6639 4.6747 5.0660 5.0724 5.3021 5.3081 8.0588 8.1284 8.3767 8.4522 9.9266 9.9465 10.7977 10.8346 k = 0.2209 0.1276-0.0000 ( 4039 PWs) bands (ev): -8.3241 -8.3237 -7.6530 -7.6529 0.1726 0.2587 0.7262 1.0157 1.3104 1.5002 1.5842 1.6684 2.0108 2.1302 2.2315 2.2848 3.3387 3.3546 3.4680 3.4706 3.7790 3.7860 3.8524 3.8613 3.9074 3.9133 4.2628 4.2775 4.5150 4.5409 4.6283 4.6394 5.0422 5.0470 5.2778 5.2846 8.1093 8.1779 8.4098 8.4840 9.8882 9.9072 10.8618 10.9015 k = 0.2326 0.1343-0.0000 ( 4043 PWs) bands (ev): -8.3072 -8.3068 -7.6424 -7.6423 0.1751 0.2748 0.6729 0.9775 1.2743 1.4680 1.5816 1.6634 2.0030 2.1227 2.2320 2.2854 3.3376 3.3540 3.4678 3.4709 3.7755 3.7815 3.8402 3.8489 3.9022 3.9081 4.2330 4.2481 4.4753 4.5012 4.5929 4.6044 5.0177 5.0210 5.2537 5.2611 8.1525 8.2192 8.4373 8.5093 9.8531 9.8708 10.9347 10.9776 k = 0.2442 0.1410-0.0000 ( 4039 PWs) bands (ev): -8.2900 -8.2896 -7.6318 -7.6317 0.1747 0.2900 0.6193 0.9389 1.2408 1.4353 1.5800 1.6604 1.9956 2.1153 2.2323 2.2858 3.3366 3.3534 3.4679 3.4717 3.7718 3.7762 3.8277 3.8360 3.8968 3.9028 4.2061 4.2215 4.4379 4.4636 4.5578 4.5696 4.9923 4.9941 5.2300 5.2380 8.1880 8.2514 8.4608 8.5291 9.8210 9.8374 11.0130 11.0596 k = 0.2558 0.1477-0.0000 ( 4043 PWs) bands (ev): -8.2726 -8.2722 -7.6211 -7.6210 0.1710 0.3037 0.5657 0.9001 1.2106 1.4031 1.5790 1.6587 1.9884 2.1080 2.2326 2.2859 3.3355 3.3528 3.4680 3.4726 3.7675 3.7696 3.8155 3.8229 3.8913 3.8974 4.1818 4.1972 4.4029 4.4284 4.5231 4.5352 4.9659 4.9663 5.2069 5.2155 8.2154 8.2740 8.4817 8.5448 9.7919 9.8065 11.0904 11.1400 k = 0.2674 0.1544-0.0000 ( 4043 PWs) bands (ev): -8.2551 -8.2546 -7.6105 -7.6104 0.1638 0.3153 0.5129 0.8610 1.1847 1.3723 1.5787 1.6583 1.9811 2.1005 2.2327 2.2856 3.3344 3.3521 3.4682 3.4737 3.7607 3.7621 3.8047 3.8105 3.8858 3.8920 4.1600 4.1752 4.3705 4.3957 4.4889 4.5013 4.9375 4.9382 5.1847 5.1937 8.2349 8.2874 8.5009 8.5573 9.7652 9.7780 11.1554 11.2005 k = 0.2791 0.1611-0.0000 ( 4041 PWs) bands (ev): -8.2374 -8.2370 -7.5999 -7.5998 0.1530 0.3236 0.4619 0.8217 1.1639 1.3438 1.5790 1.6588 1.9738 2.0930 2.2326 2.2851 3.3334 3.3514 3.4684 3.4751 3.7490 3.7550 3.7962 3.7995 3.8803 3.8868 4.1404 4.1551 4.3407 4.3654 4.4554 4.4680 4.9077 4.9094 5.1636 5.1730 8.2469 8.2925 8.5186 8.5676 9.7405 9.7514 11.1949 11.2247 k = 0.2907 0.1678-0.0000 ( 4043 PWs) bands (ev): -8.2199 -8.2194 -7.5895 -7.5894 0.1386 0.3259 0.4156 0.7823 1.1484 1.3181 1.5797 1.6601 1.9664 2.0852 2.2323 2.2842 3.3325 3.3508 3.4685 3.4765 3.7348 3.7457 3.7900 3.7909 3.8749 3.8818 4.1227 4.1367 4.3134 4.3377 4.4227 4.4354 4.8769 4.8795 5.1438 5.1533 8.2523 8.2909 8.5347 8.5761 9.7175 9.7265 11.2109 11.2289 k = 0.3023 0.1745-0.0000 ( 4039 PWs) bands (ev): -8.2024 -8.2020 -7.5793 -7.5792 0.1210 0.3135 0.3827 0.7428 1.1385 1.2958 1.5808 1.6620 1.9587 2.0771 2.2319 2.2830 3.3318 3.3502 3.4684 3.4780 3.7190 3.7342 3.7849 3.7855 3.8697 3.8771 4.1065 4.1196 4.2889 4.3125 4.3909 4.4036 4.8452 4.8485 5.1252 5.1348 8.2520 8.2841 8.5487 8.5832 9.6957 9.7028 11.2144 11.2254 k = 0.3140 0.1813-0.0000 ( 4037 PWs) bands (ev): -8.1852 -8.1848 -7.5694 -7.5693 0.1005 0.2798 0.3697 0.7033 1.1340 1.2773 1.5823 1.6646 1.9507 2.0687 2.2314 2.2814 3.3311 3.3497 3.4680 3.4794 3.7025 3.7215 3.7808 3.7822 3.8648 3.8727 4.0916 4.1037 4.2669 4.2898 4.3602 4.3726 4.8129 4.8166 5.1081 5.1176 8.2472 8.2736 8.5607 8.5890 9.6746 9.6799 11.2124 11.2191 k = 0.3256 0.1880-0.0000 ( 4031 PWs) bands (ev): -8.1683 -8.1679 -7.5598 -7.5597 0.0777 0.2366 0.3654 0.6643 1.1344 1.2628 1.5843 1.6678 1.9424 2.0598 2.2308 2.2795 3.3306 3.3492 3.4673 3.4806 3.6861 3.7086 3.7781 3.7799 3.8602 3.8687 4.0777 4.0886 4.2474 4.2695 4.3307 4.3427 4.7800 4.7841 5.0923 5.1016 8.2389 8.2606 8.5704 8.5935 9.6540 9.6577 11.2084 11.2124 k = 0.3372 0.1947-0.0000 ( 4041 PWs) bands (ev): -8.1519 -8.1515 -7.5506 -7.5505 0.0532 0.1917 0.3619 0.6258 1.1392 1.2523 1.5866 1.6716 1.9336 2.0503 2.2300 2.2773 3.3301 3.3487 3.4660 3.4814 3.6703 3.6959 3.7762 3.7780 3.8560 3.8651 4.0646 4.0742 4.2303 4.2516 4.3026 4.3140 4.7468 4.7511 5.0779 5.0869 8.2282 8.2459 8.5782 8.5969 9.6336 9.6359 11.2039 11.2064 k = 0.3488 0.2014-0.0000 ( 4033 PWs) bands (ev): -8.1360 -8.1356 -7.5417 -7.5417 0.0277 0.1477 0.3573 0.5884 1.1476 1.2457 1.5894 1.6758 1.9245 2.0403 2.2293 2.2748 3.3299 3.3482 3.4644 3.4818 3.6557 3.6843 3.7749 3.7768 3.8525 3.8621 4.0521 4.0605 4.2153 4.2359 4.2761 4.2866 4.7136 4.7180 5.0649 5.0734 8.2159 8.2304 8.5843 8.5993 9.6134 9.6144 11.1995 11.2012 k = 0.3605 0.2081-0.0000 ( 4031 PWs) bands (ev): -8.1207 -8.1203 -7.5334 -7.5333 0.0019 0.1054 0.3512 0.5523 1.1590 1.2427 1.5927 1.6806 1.9149 2.0297 2.2286 2.2720 3.3297 3.3478 3.4621 3.4814 3.6427 3.6737 3.7740 3.7759 3.8497 3.8596 4.0401 4.0471 4.2022 4.2222 4.2515 4.2606 4.6807 4.6851 5.0531 5.0611 8.2027 8.2145 8.5888 8.6008 9.5934 9.5934 11.1952 11.1965 k = 0.3721 0.2148-0.0000 ( 4033 PWs) bands (ev): -8.1062 -8.1058 -7.5256 -7.5255 -0.0237 0.0653 0.3438 0.5177 1.1725 1.2430 1.5966 1.6858 1.9050 2.0184 2.2279 2.2689 3.3298 3.3473 3.4594 3.4801 3.6315 3.6643 3.7733 3.7754 3.8477 3.8576 4.0284 4.0341 4.1906 4.2105 4.2292 4.2364 4.6484 4.6526 5.0425 5.0500 8.1891 8.1988 8.5921 8.6017 9.5729 9.5737 11.1909 11.1921 k = 0.3837 0.2215-0.0000 ( 4033 PWs) bands (ev): -8.0925 -8.0922 -7.5183 -7.5182 -0.0486 0.0277 0.3355 0.4849 1.1876 1.2459 1.6010 1.6914 1.8948 2.0064 2.2273 2.2657 3.3299 3.3469 3.4562 3.4779 3.6224 3.6563 3.7729 3.7752 3.8465 3.8562 4.0170 4.0213 4.1798 4.2000 4.2099 4.2146 4.6170 4.6210 5.0330 5.0400 8.1757 8.1836 8.5945 8.6020 9.5531 9.5545 11.1865 11.1876 k = 0.3953 0.2283-0.0000 ( 4033 PWs) bands (ev): -8.0798 -8.0795 -7.5116 -7.5116 -0.0722 -0.0072 0.3266 0.4542 1.2034 1.2508 1.6061 1.6973 1.8845 1.9938 2.2268 2.2623 3.3303 3.3464 3.4527 3.4746 3.6155 3.6496 3.7726 3.7753 3.8462 3.8554 4.0057 4.0086 4.1689 4.1878 4.1948 4.1981 4.5868 4.5905 5.0246 5.0310 8.1627 8.1692 8.5961 8.6020 9.5342 9.5360 11.1820 11.1831 k = 0.4070 0.2350-0.0000 ( 4029 PWs) bands (ev): -8.0681 -8.0678 -7.5056 -7.5055 -0.0941 -0.0391 0.3177 0.4258 1.2195 1.2573 1.6121 1.7031 1.8743 1.9805 2.2265 2.2589 3.3307 3.3459 3.4492 3.4705 3.6108 3.6441 3.7725 3.7756 3.8471 3.8554 3.9946 3.9962 4.1569 4.1714 4.1844 4.1896 4.5582 4.5616 5.0173 5.0230 8.1506 8.1558 8.5972 8.6018 9.5165 9.5184 11.1776 11.1785 k = 0.4186 0.2417-0.0000 ( 4033 PWs) bands (ev): -8.0576 -8.0573 -7.5002 -7.5001 -0.1140 -0.0679 0.3092 0.3998 1.2351 1.2646 1.6189 1.7086 1.8647 1.9667 2.2265 2.2554 3.3313 3.3452 3.4456 3.4656 3.6081 3.6394 3.7724 3.7759 3.8489 3.8561 3.9835 3.9838 4.1446 4.1553 4.1779 4.1842 4.5315 4.5345 5.0110 5.0160 8.1394 8.1436 8.5979 8.6015 9.5001 9.5022 11.1732 11.1741 k = 0.4302 0.2484-0.0000 ( 4041 PWs) bands (ev): -8.0482 -8.0480 -7.4955 -7.4954 -0.1315 -0.0934 0.3016 0.3763 1.2498 1.2722 1.6267 1.7132 1.8563 1.9524 2.2267 2.2519 3.3320 3.3444 3.4424 3.4605 3.6069 3.6354 3.7723 3.7762 3.8518 3.8576 3.9717 3.9725 4.1334 4.1412 4.1740 4.1804 4.5071 4.5096 5.0056 5.0099 8.1294 8.1328 8.5984 8.6011 9.4855 9.4874 11.1692 11.1699 k = 0.4419 0.2551-0.0000 ( 4046 PWs) bands (ev): -8.0402 -8.0400 -7.4914 -7.4914 -0.1463 -0.1156 0.2953 0.3555 1.2631 1.2796 1.6355 1.7162 1.8499 1.9378 2.2272 2.2485 3.3328 3.3436 3.4395 3.4552 3.6071 3.6320 3.7724 3.7764 3.8557 3.8600 3.9599 3.9616 4.1237 4.1293 4.1718 4.1778 4.4854 4.4875 5.0012 5.0048 8.1208 8.1234 8.5987 8.6007 9.4727 9.4745 11.1655 11.1661 k = 0.4535 0.2618-0.0000 ( 4050 PWs) bands (ev): -8.0335 -8.0334 -7.4881 -7.4881 -0.1583 -0.1343 0.2905 0.3374 1.2745 1.2863 1.6453 1.7167 1.8465 1.9231 2.2279 2.2452 3.3338 3.3427 3.4373 3.4502 3.6082 3.6289 3.7727 3.7764 3.8603 3.8631 3.9487 3.9511 4.1158 4.1197 4.1710 4.1761 4.4668 4.4685 4.9977 5.0006 8.1136 8.1156 8.5989 8.6003 9.4619 9.4635 11.1623 11.1629 k = 0.4651 0.2685-0.0000 ( 4054 PWs) bands (ev): -8.0283 -8.0282 -7.4855 -7.4855 -0.1672 -0.1496 0.2877 0.3222 1.2839 1.2918 1.6559 1.7141 1.8468 1.9085 2.2290 2.2421 3.3348 3.3417 3.4358 3.4457 3.6101 3.6261 3.7731 3.7763 3.8653 3.8668 3.9386 3.9412 4.1098 4.1124 4.1709 4.1750 4.4518 4.4530 4.9951 4.9973 8.1080 8.1094 8.5990 8.6000 9.4535 9.4547 11.1598 11.1602 k = 0.4767 0.2752-0.0000 ( 4058 PWs) bands (ev): -8.0245 -8.0244 -7.4837 -7.4837 -0.1729 -0.1613 0.2871 0.3097 1.2909 1.2957 1.6671 1.7083 1.8510 1.8943 2.2304 2.2392 3.3359 3.3405 3.4352 3.4419 3.6124 3.6233 3.7736 3.7760 3.8703 3.8708 3.9302 3.9325 4.1056 4.1071 4.1714 4.1742 4.4407 4.4415 4.9933 4.9948 8.1040 8.1049 8.5991 8.5998 9.4474 9.4482 11.1580 11.1582 k = 0.4884 0.2820-0.0000 ( 4066 PWs) bands (ev): -8.0222 -8.0222 -7.4826 -7.4826 -0.1752 -0.1695 0.2888 0.3000 1.2956 1.2978 1.6785 1.6999 1.8585 1.8808 2.2322 2.2366 3.3370 3.3394 3.4355 3.4388 3.6149 3.6204 3.7742 3.7754 3.8741 3.8741 3.9245 3.9260 4.1032 4.1039 4.1721 4.1736 4.4340 4.4344 4.9924 4.9931 8.1016 8.1021 8.5993 8.5996 9.4438 9.4442 11.1569 11.1570 k = 0.5000 0.2887-0.0000 ( 4064 PWs) bands (ev): -8.0214 -8.0214 -7.4822 -7.4822 -0.1741 -0.1741 0.2931 0.2931 1.2978 1.2978 1.6897 1.6897 1.8687 1.8687 2.2342 2.2342 3.3382 3.3382 3.4367 3.4367 3.6177 3.6177 3.7748 3.7748 3.8756 3.8756 3.9230 3.9230 4.1027 4.1027 4.1729 4.1729 4.4318 4.4318 4.9923 4.9923 8.1010 8.1010 8.5994 8.5994 9.4427 9.4427 11.1566 11.1566 k = 0.5000 0.2887-0.0000 ( 4064 PWs) bands (ev): -8.0214 -8.0214 -7.4822 -7.4822 -0.1741 -0.1741 0.2931 0.2931 1.2978 1.2978 1.6897 1.6897 1.8687 1.8687 2.2342 2.2342 3.3382 3.3382 3.4367 3.4367 3.6177 3.6177 3.7748 3.7748 3.8756 3.8756 3.9230 3.9230 4.1027 4.1027 4.1729 4.1729 4.4318 4.4318 4.9923 4.9923 8.1010 8.1010 8.5994 8.5994 9.4427 9.4427 11.1566 11.1566 k = 0.4933 0.3002-0.0000 ( 4064 PWs) bands (ev): -8.0213 -8.0211 -7.4821 -7.4820 -0.1780 -0.1685 0.2903 0.2974 1.2915 1.3034 1.6784 1.6977 1.8582 1.8786 2.2285 2.2370 3.3361 3.3397 3.4324 3.4410 3.6163 3.6190 3.7736 3.7761 3.8710 3.8783 3.9128 3.9332 4.0935 4.1096 4.1714 4.1736 4.4313 4.4336 4.9903 4.9910 8.1054 8.1109 8.6013 8.6087 9.4417 9.4426 11.1374 11.1624 k = 0.4867 0.3118-0.0000 ( 4060 PWs) bands (ev): -8.0207 -8.0203 -7.4818 -7.4816 -0.1803 -0.1613 0.2890 0.3031 1.2842 1.3081 1.6642 1.7020 1.8474 1.8873 2.2199 2.2369 3.3335 3.3405 3.4278 3.4452 3.6151 3.6202 3.7723 3.7773 3.8645 3.8792 3.9029 3.9433 4.0820 4.1144 4.1690 4.1734 4.4319 4.4364 4.9849 4.9863 8.1239 8.1351 8.6145 8.6293 9.4394 9.4414 11.1082 11.1506 k = 0.4800 0.3233-0.0000 ( 4052 PWs) bands (ev): -8.0197 -8.0191 -7.4813 -7.4809 -0.1810 -0.1523 0.2890 0.3104 1.2756 1.3121 1.6474 1.7022 1.8369 1.8947 2.2085 2.2339 3.3306 3.3407 3.4230 3.4493 3.6141 3.6214 3.7708 3.7786 3.8563 3.8782 3.8935 3.9533 4.0687 4.1175 4.1659 4.1724 4.4333 4.4401 4.9764 4.9784 8.1562 8.1732 8.6383 8.6608 9.4360 9.4389 11.0710 11.1209 k = 0.4733 0.3349-0.0000 ( 4056 PWs) bands (ev): -8.0182 -8.0175 -7.4805 -7.4799 -0.1803 -0.1417 0.2905 0.3191 1.2655 1.3154 1.6285 1.6981 1.8272 1.9004 2.1946 2.2283 3.3273 3.3401 3.4175 3.4532 3.6133 3.6225 3.7689 3.7798 3.8467 3.8748 3.8855 3.9631 4.0539 4.1193 4.1621 4.1706 4.4352 4.4441 4.9650 4.9677 8.2016 8.2246 8.6723 8.7026 9.4313 9.4352 11.0272 11.0785 k = 0.4667 0.3464-0.0000 ( 4056 PWs) bands (ev): -8.0164 -8.0155 -7.4795 -7.4788 -0.1781 -0.1293 0.2932 0.3294 1.2535 1.3176 1.6078 1.6897 1.8185 1.9044 2.1783 2.2203 3.3240 3.3389 3.4112 3.4566 3.6126 3.6239 3.7666 3.7812 3.8365 3.8683 3.8798 3.9724 4.0384 4.1201 4.1577 4.1680 4.4370 4.4481 4.9514 4.9545 8.2592 8.2887 8.7154 8.7539 9.4254 9.4302 10.9789 11.0289 k = 0.4600 0.3580-0.0000 ( 4052 PWs) bands (ev): -8.0141 -8.0131 -7.4782 -7.4774 -0.1745 -0.1151 0.2971 0.3410 1.2391 1.3186 1.5860 1.6774 1.8108 1.9063 2.1602 2.2102 3.3206 3.3372 3.4041 3.4592 3.6120 3.6261 3.7634 3.7824 3.8266 3.8598 3.8757 3.9808 4.0233 4.1199 4.1529 4.1650 4.4384 4.4517 4.9359 4.9394 8.3281 8.3645 8.7667 8.8138 9.4181 9.4239 10.9284 10.9762 k = 0.4533 0.3695-0.0000 ( 4044 PWs) bands (ev): -8.0115 -8.0103 -7.4768 -7.4759 -0.1698 -0.0993 0.3022 0.3541 1.2219 1.3179 1.5637 1.6622 1.8038 1.9060 2.1407 2.1984 3.3174 3.3352 3.3958 3.4608 3.6113 3.6291 3.7593 3.7837 3.8177 3.8508 3.8719 3.9862 4.0110 4.1183 4.1481 4.1621 4.4390 4.4545 4.9190 4.9229 8.4067 8.4508 8.8249 8.8814 9.4095 9.4162 10.8780 10.9236 k = 0.4467 0.3811-0.0000 ( 4040 PWs) bands (ev): -8.0085 -8.0072 -7.4752 -7.4741 -0.1638 -0.0817 0.3084 0.3686 1.2016 1.3147 1.5417 1.6451 1.7970 1.9031 2.1206 2.1852 3.3142 3.3329 3.3865 3.4610 3.6106 3.6334 3.7540 3.7849 3.8104 3.8419 3.8681 3.9819 4.0084 4.1149 4.1431 4.1601 4.4386 4.4563 4.9013 4.9055 8.4936 8.5463 8.8885 8.9554 9.3998 9.4074 10.8299 10.8737 k = 0.4400 0.3926-0.0000 ( 4044 PWs) bands (ev): -8.0053 -8.0038 -7.4734 -7.4723 -0.1569 -0.0624 0.3155 0.3843 1.1777 1.3084 1.5207 1.6271 1.7900 1.8973 2.1006 2.1710 3.3113 3.3302 3.3764 3.4593 3.6102 3.6387 3.7479 3.7859 3.8046 3.8334 3.8644 3.9700 4.0135 4.1096 4.1378 4.1599 4.4369 4.4569 4.8832 4.8876 8.5869 8.6493 8.9561 9.0344 9.3893 9.3976 10.7861 10.8286 k = 0.4333 0.4041-0.0000 ( 4046 PWs) bands (ev): -8.0018 -8.0001 -7.4716 -7.4703 -0.1490 -0.0415 0.3234 0.4012 1.1501 1.2980 1.5015 1.6092 1.7829 1.8882 2.0815 2.1562 3.3086 3.3274 3.3657 3.4558 3.6105 3.6451 3.7414 3.7869 3.7999 3.8259 3.8610 3.9572 4.0196 4.1029 4.1320 4.1616 4.4339 4.4562 4.8650 4.8697 8.6843 8.7577 9.0257 9.1167 9.3790 9.3876 10.7486 10.7903 k = 0.4267 0.4157-0.0000 ( 4046 PWs) bands (ev): -7.9981 -7.9962 -7.4696 -7.4681 -0.1405 -0.0190 0.3321 0.4193 1.1189 1.2828 1.4845 1.5922 1.7756 1.8755 2.0640 2.1414 3.3061 3.3240 3.3549 3.4503 3.6118 3.6523 3.7350 3.7877 3.7951 3.8200 3.8581 3.9451 4.0246 4.0954 4.1263 4.1649 4.4294 4.4542 4.8472 4.8522 8.7833 8.8689 9.0952 9.1985 9.3723 9.3790 10.7194 10.7607 k = 0.4200 0.4272-0.0000 ( 4046 PWs) bands (ev): -7.9942 -7.9922 -7.4675 -7.4660 -0.1313 0.0052 0.3412 0.4382 1.0843 1.2627 1.4696 1.5769 1.7682 1.8593 2.0486 2.1268 3.3038 3.3199 3.3447 3.4433 3.6141 3.6602 3.7291 3.7884 3.7895 3.8161 3.8559 3.9339 4.0273 4.0879 4.1214 4.1693 4.4235 4.4508 4.8300 4.8353 8.8807 8.9786 9.1610 9.2680 9.3747 9.3818 10.7003 10.7415 k = 0.4133 0.4388-0.0000 ( 4046 PWs) bands (ev): -7.9902 -7.9881 -7.4654 -7.4637 -0.1218 0.0309 0.3508 0.4577 1.0470 1.2379 1.4557 1.5641 1.7611 1.8401 2.0354 2.1127 3.3017 3.3145 3.3360 3.4351 3.6175 3.6686 3.7238 3.7828 3.7892 3.8138 3.8546 3.9238 4.0267 4.0805 4.1185 4.1746 4.4161 4.4462 4.8137 4.8193 8.9726 9.0795 9.2169 9.3019 9.3828 9.4328 10.6936 10.7347 k = 0.4067 0.4503-0.0000 ( 4038 PWs) bands (ev): -7.9861 -7.9839 -7.4632 -7.4615 -0.1121 0.0580 0.3606 0.4777 1.0076 1.2093 1.4418 1.5545 1.7542 1.8188 2.0242 2.0995 3.2994 3.3073 3.3297 3.4263 3.6217 3.6773 3.7192 3.7758 3.7899 3.8126 3.8543 3.9149 4.0224 4.0731 4.1187 4.1805 4.4074 4.4403 4.7986 4.8044 9.0534 9.1554 9.2553 9.3240 9.4134 9.5126 10.7017 10.7423 k = 0.4000 0.4619-0.0000 ( 4038 PWs) bands (ev): -7.9821 -7.9797 -7.4611 -7.4593 -0.1025 0.0865 0.3703 0.4975 0.9671 1.1778 1.4268 1.5482 1.7475 1.7968 2.0146 2.0872 3.2952 3.3008 3.3253 3.4174 3.6265 3.6862 3.7150 3.7686 3.7905 3.8121 3.8549 3.9070 4.0150 4.0650 4.1222 4.1870 4.3974 4.4333 4.7846 4.7907 9.1143 9.1879 9.2807 9.3721 9.4668 9.5978 10.7271 10.7661 k = 0.3933 0.4734-0.0000 ( 4038 PWs) bands (ev): -7.9781 -7.9756 -7.4590 -7.4571 -0.0931 0.1163 0.3799 0.5165 0.9267 1.1443 1.4104 1.5451 1.7396 1.7765 2.0062 2.0761 3.2870 3.2980 3.3221 3.4088 3.6318 3.6951 3.7114 3.7615 3.7910 3.8121 3.8564 3.9002 4.0055 4.0564 4.1284 4.1938 4.3862 4.4254 4.7719 4.7783 9.1456 9.1885 9.3135 9.4355 9.5321 9.6800 10.7720 10.8080 k = 0.3867 0.4850-0.0000 ( 4034 PWs) bands (ev): -7.9742 -7.9716 -7.4570 -7.4550 -0.0841 0.1473 0.3892 0.5335 0.8880 1.1097 1.3929 1.5448 1.7274 1.7620 1.9986 2.0661 3.2779 3.2962 3.3196 3.4008 3.6373 3.7037 3.7082 3.7548 3.7913 3.8125 3.8586 3.8946 3.9949 4.0475 4.1365 4.2009 4.3740 4.4167 4.7606 4.7671 9.1514 9.1767 9.3577 9.4960 9.5984 9.7548 10.8375 10.8688 k = 0.3800 0.4965-0.0000 ( 4040 PWs) bands (ev): -7.9706 -7.9679 -7.4552 -7.4531 -0.0759 0.1794 0.3978 0.5469 0.8532 1.0747 1.3750 1.5464 1.7097 1.7551 1.9915 2.0574 3.2693 3.2945 3.3176 3.3938 3.6428 3.7053 3.7120 3.7485 3.7915 3.8133 3.8613 3.8900 3.9836 4.0384 4.1460 4.2081 4.3608 4.4074 4.7507 4.7573 9.1445 9.1608 9.4033 9.5490 9.6582 9.8195 10.9233 10.9480 k = 0.3733 0.5081-0.0000 ( 4036 PWs) bands (ev): -7.9672 -7.9644 -7.4534 -7.4513 -0.0685 0.2124 0.4057 0.5540 0.8253 1.0398 1.3573 1.5495 1.6901 1.7527 1.9850 2.0498 3.2616 3.2929 3.3159 3.3877 3.6482 3.7028 3.7196 3.7429 3.7915 3.8145 3.8642 3.8868 3.9722 4.0297 4.1564 4.2153 4.3469 4.3977 4.7421 4.7488 9.1329 9.1440 9.4442 9.5941 9.7077 9.8731 11.0264 11.0431 k = 0.3667 0.5196-0.0000 ( 4034 PWs) bands (ev): -7.9641 -7.9613 -7.4519 -7.4497 -0.0622 0.2461 0.4126 0.5519 0.8076 1.0056 1.3407 1.5536 1.6712 1.7526 1.9789 2.0434 3.2547 3.2913 3.3147 3.3828 3.6534 3.7005 3.7263 3.7380 3.7914 3.8159 3.8671 3.8849 3.9611 4.0216 4.1675 4.2225 4.3326 4.3881 4.7350 4.7417 9.1201 9.1279 9.4784 9.6315 9.7462 9.9157 11.1405 11.1503 k = 0.3600 0.5312-0.0000 ( 4031 PWs) bands (ev): -7.9614 -7.9585 -7.4505 -7.4483 -0.0570 0.2802 0.4184 0.5392 0.8018 0.9726 1.3261 1.5583 1.6541 1.7537 1.9734 2.0382 3.2490 3.2898 3.3137 3.3789 3.6580 3.6985 3.7304 3.7355 3.7913 3.8174 3.8696 3.8845 3.9506 4.0143 4.1789 4.2293 4.3182 4.3789 4.7291 4.7358 9.1081 9.1136 9.5054 9.6613 9.7749 9.9483 11.2523 11.2678 k = 0.3533 0.5427-0.0000 ( 4033 PWs) bands (ev): -7.9592 -7.9563 -7.4495 -7.4472 -0.0531 0.3145 0.4230 0.5171 0.8071 0.9411 1.3139 1.5630 1.6396 1.7553 1.9687 2.0342 3.2444 3.2884 3.3130 3.3759 3.6621 3.6967 3.7288 3.7384 3.7911 3.8188 3.8716 3.8854 3.9411 4.0082 4.1903 4.2354 4.3040 4.3705 4.7246 4.7313 9.0979 9.1018 9.5256 9.6838 9.7952 9.9719 11.3525 11.3836 k = 0.3467 0.5543-0.0000 ( 4029 PWs) bands (ev): -7.9576 -7.9546 -7.4486 -7.4463 -0.0505 0.3483 0.4264 0.4892 0.8204 0.9116 1.3049 1.5675 1.6282 1.7570 1.9650 2.0313 3.2411 3.2873 3.3126 3.3739 3.6653 3.6953 3.7264 3.7417 3.7910 3.8199 3.8731 3.8871 3.9333 4.0036 4.2009 4.2404 4.2913 4.3638 4.7214 4.7280 9.0901 9.0929 9.5393 9.6992 9.8086 9.9877 11.4311 11.4803 k = 0.3400 0.5658-0.0000 ( 4027 PWs) bands (ev): -7.9566 -7.9536 -7.4481 -7.4458 -0.0490 0.3798 0.4286 0.4599 0.8388 0.8845 1.2994 1.5709 1.6208 1.7583 1.9625 2.0296 3.2391 3.2866 3.3124 3.3727 3.6675 3.6944 3.7250 3.7438 3.7909 3.8206 3.8741 3.8888 3.9279 4.0006 4.2092 4.2439 4.2814 4.3593 4.7194 4.7261 9.0853 9.0873 9.5471 9.7080 9.8161 9.9966 11.4784 11.5412 k = 0.3333 0.5774-0.0000 ( 4035 PWs) bands (ev): -7.9562 -7.9532 -7.4480 -7.4456 -0.0485 0.3982 0.4296 0.4416 0.8584 0.8621 1.2975 1.5721 1.6182 1.7588 1.9617 2.0290 3.2384 3.2863 3.3122 3.3723 3.6682 3.6940 3.7244 3.7445 3.7909 3.8208 3.8744 3.8894 3.9259 3.9996 4.2125 4.2452 4.2774 4.3577 4.7188 4.7254 9.0836 9.0854 9.5496 9.7108 9.8185 9.9994 11.4929 11.5600 k = 0.3333 0.5774-0.0000 ( 4035 PWs) bands (ev): -7.9562 -7.9532 -7.4480 -7.4456 -0.0485 0.3982 0.4296 0.4416 0.8584 0.8621 1.2975 1.5721 1.6182 1.7588 1.9617 2.0290 3.2384 3.2863 3.3122 3.3723 3.6682 3.6940 3.7244 3.7445 3.7909 3.8208 3.8744 3.8894 3.9259 3.9996 4.2125 4.2452 4.2774 4.3577 4.7188 4.7254 9.0836 9.0854 9.5496 9.7108 9.8185 9.9994 11.4929 11.5600 k = 0.3265 0.5656-0.0000 ( 4023 PWs) bands (ev): -7.9566 -7.9536 -7.4481 -7.4458 -0.0489 0.3799 0.4291 0.4593 0.8393 0.8839 1.2994 1.5709 1.6208 1.7582 1.9626 2.0296 3.2391 3.2866 3.3124 3.3728 3.6674 3.6944 3.7250 3.7438 3.7909 3.8207 3.8742 3.8887 3.9280 4.0007 4.2091 4.2438 4.2817 4.3594 4.7195 4.7261 9.0854 9.0874 9.5472 9.7081 9.8161 9.9967 11.4809 11.5453 k = 0.3197 0.5538-0.0000 ( 4035 PWs) bands (ev): -7.9578 -7.9548 -7.4487 -7.4464 -0.0499 0.3504 0.4281 0.4868 0.8232 0.9082 1.3050 1.5677 1.6278 1.7564 1.9656 2.0314 3.2413 3.2873 3.3125 3.3741 3.6652 3.6953 3.7265 3.7414 3.7910 3.8199 3.8733 3.8869 3.9335 4.0037 4.2006 4.2403 4.2923 4.3643 4.7215 4.7281 9.0911 9.0934 9.5402 9.7005 9.8092 9.9888 11.4508 11.5098 k = 0.3129 0.5420-0.0000 ( 4039 PWs) bands (ev): -7.9599 -7.9570 -7.4498 -7.4475 -0.0511 0.3211 0.4263 0.5125 0.8128 0.9326 1.3140 1.5636 1.6382 1.7534 1.9706 2.0345 3.2450 3.2884 3.3128 3.3763 3.6618 3.6968 3.7291 3.7376 3.7912 3.8189 3.8721 3.8853 3.9415 4.0084 4.1901 4.2354 4.3066 4.3721 4.7248 4.7316 9.1008 9.1034 9.5291 9.6885 9.7981 9.9762 11.4094 11.4631 k = 0.3061 0.5302-0.0000 ( 4031 PWs) bands (ev): -7.9629 -7.9601 -7.4512 -7.4490 -0.0523 0.2938 0.4240 0.5341 0.8094 0.9566 1.3259 1.5591 1.6512 1.7495 1.9775 2.0389 3.2503 3.2898 3.3133 3.3797 3.6575 3.6986 3.7321 3.7332 3.7914 3.8178 3.8703 3.8848 3.9513 4.0147 4.1794 4.2300 4.3229 4.3822 4.7295 4.7364 9.1144 9.1173 9.5144 9.6727 9.7830 9.9593 11.3609 11.4106 k = 0.2993 0.5184-0.0000 ( 4035 PWs) bands (ev): -7.9669 -7.9641 -7.4532 -7.4510 -0.0530 0.2691 0.4215 0.5506 0.8136 0.9796 1.3401 1.5545 1.6663 1.7450 1.9861 2.0444 3.2571 3.2911 3.3139 3.3845 3.6523 3.7005 3.7262 3.7372 3.7917 3.8166 3.8677 3.8862 3.9621 4.0223 4.1692 4.2246 4.3405 4.3940 4.7356 4.7427 9.1319 9.1349 9.4966 9.6537 9.7642 9.9386 11.3081 11.3553 k = 0.2925 0.5067-0.0000 ( 4037 PWs) bands (ev): -7.9719 -7.9692 -7.4556 -7.4535 -0.0530 0.2473 0.4190 0.5619 0.8252 1.0013 1.3560 1.5499 1.6833 1.7406 1.9961 2.0511 3.2654 3.2923 3.3147 3.3907 3.6465 3.7022 3.7197 3.7423 3.7920 3.8154 3.8646 3.8893 3.9738 4.0310 4.1602 4.2196 4.3591 4.4074 4.7431 4.7504 9.1531 9.1559 9.4762 9.6319 9.7421 9.9145 11.2528 11.2988 k = 0.2857 0.4949-0.0000 ( 4029 PWs) bands (ev): -7.9779 -7.9752 -7.4585 -7.4564 -0.0519 0.2289 0.4166 0.5692 0.8431 1.0213 1.3728 1.5457 1.7016 1.7370 2.0073 2.0589 3.2753 3.2933 3.3159 3.3987 3.6402 3.7018 3.7150 3.7480 3.7923 3.8145 3.8616 3.8940 3.9862 4.0408 4.1528 4.2154 4.3784 4.4220 4.7521 4.7595 9.1773 9.1800 9.4541 9.6078 9.7169 9.8873 11.1961 11.2421 k = 0.2789 0.4831-0.0000 ( 4033 PWs) bands (ev): -7.9849 -7.9824 -7.4619 -7.4600 -0.0495 0.2138 0.4145 0.5742 0.8654 1.0390 1.3899 1.5418 1.7199 1.7359 2.0194 2.0678 3.2865 3.2940 3.3174 3.4085 3.6334 3.6964 3.7150 3.7541 3.7925 3.8137 3.8589 3.9000 3.9992 4.0513 4.1471 4.2123 4.3984 4.4377 4.7626 4.7701 9.2031 9.2067 9.4316 9.5822 9.6891 9.8575 11.1389 11.1858 k = 0.2721 0.4713-0.0000 ( 4033 PWs) bands (ev): -7.9930 -7.9905 -7.4659 -7.4640 -0.0456 0.2023 0.4128 0.5786 0.8905 1.0541 1.4068 1.5386 1.7294 1.7465 2.0320 2.0776 3.2941 3.2988 3.3196 3.4201 3.6263 3.6881 3.7181 3.7604 3.7927 3.8131 3.8569 3.9071 4.0126 4.0626 4.1434 4.2105 4.4189 4.4544 4.7745 4.7822 9.2272 9.2356 9.4115 9.5559 9.6592 9.8253 11.0817 11.1301 k = 0.2653 0.4595-0.0000 ( 4027 PWs) bands (ev): -8.0021 -7.9997 -7.4704 -7.4686 -0.0399 0.1944 0.4115 0.5836 0.9170 1.0663 1.4229 1.5362 1.7323 1.7670 2.0450 2.0883 3.2944 3.3097 3.3249 3.4336 3.6191 3.6791 3.7225 3.7667 3.7928 3.8129 3.8561 3.9155 4.0265 4.0747 4.1418 4.2101 4.4398 4.4720 4.7879 4.7958 9.2440 9.2649 9.3994 9.5303 9.6281 9.7913 11.0249 11.0750 k = 0.2585 0.4477-0.0000 ( 4029 PWs) bands (ev): -8.0121 -8.0099 -7.4755 -7.4738 -0.0324 0.1902 0.4106 0.5903 0.9438 1.0752 1.4382 1.5345 1.7369 1.7891 2.0580 2.0998 3.2944 3.3154 3.3367 3.4488 3.6119 3.6699 3.7277 3.7724 3.7928 3.8132 3.8568 3.9248 4.0408 4.0875 4.1423 4.2112 4.4612 4.4906 4.8027 4.8108 9.2452 9.2909 9.4026 9.5080 9.5971 9.7559 10.9688 11.0203 k = 0.2517 0.4360-0.0000 ( 4029 PWs) bands (ev): -8.0232 -8.0211 -7.4810 -7.4794 -0.0231 0.1897 0.4101 0.5991 0.9702 1.0809 1.4525 1.5335 1.7442 1.8117 2.0711 2.1119 3.2944 3.3179 3.3532 3.4653 3.6049 3.6608 3.7335 3.7772 3.7926 3.8142 3.8596 3.9351 4.0556 4.1011 4.1452 4.2140 4.4830 4.5102 4.8190 4.8272 9.2290 9.3076 9.4212 9.4928 9.5702 9.7201 10.9134 10.9657 k = 0.2449 0.4242-0.0000 ( 4029 PWs) bands (ev): -8.0352 -8.0332 -7.4872 -7.4857 -0.0119 0.1929 0.4098 0.6106 0.9957 1.0836 1.4660 1.5333 1.7544 1.8345 2.0839 2.1245 3.2945 3.3195 3.3718 3.4827 3.5986 3.6522 3.7400 3.7805 3.7924 3.8159 3.8648 3.9464 4.0708 4.1154 4.1503 4.2184 4.5051 4.5307 4.8368 4.8450 9.2012 9.3078 9.4395 9.4893 9.5576 9.6855 10.8589 10.9103 k = 0.2381 0.4124-0.0000 ( 4037 PWs) bands (ev): -8.0481 -8.0462 -7.4938 -7.4924 0.0011 0.1999 0.4095 0.6249 1.0198 1.0836 1.4789 1.5339 1.7671 1.8571 2.0964 2.1374 3.2947 3.3209 3.3916 3.5001 3.5938 3.6442 3.7470 3.7825 3.7919 3.8182 3.8728 3.9585 4.0865 4.1305 4.1578 4.2248 4.5278 4.5523 4.8558 4.8641 9.1668 9.2908 9.4299 9.5044 9.5705 9.6573 10.8055 10.8527 k = 0.2313 0.4006-0.0000 ( 4041 PWs) bands (ev): -8.0619 -8.0601 -7.5010 -7.4997 0.0157 0.2106 0.4091 0.6421 1.0418 1.0824 1.4914 1.5353 1.7817 1.8794 2.1084 2.1504 3.2951 3.3222 3.4120 3.5156 3.5922 3.6374 3.7546 3.7835 3.7915 3.8211 3.8834 3.9713 4.1028 4.1464 4.1676 4.2329 4.5509 4.5748 4.8761 4.8844 9.1283 9.2615 9.3991 9.5148 9.6037 9.6486 10.7538 10.7929 k = 0.2245 0.3888-0.0000 ( 4041 PWs) bands (ev): -8.0764 -8.0748 -7.5087 -7.5075 0.0316 0.2250 0.4083 0.6621 1.0580 1.0843 1.5034 1.5377 1.7977 1.9013 2.1200 2.1634 3.2959 3.3235 3.4325 3.5264 3.5964 3.6322 3.7623 3.7843 3.7911 3.8243 3.8965 3.9849 4.1200 4.1633 4.1797 4.2429 4.5746 4.5983 4.8977 4.9060 9.0870 9.2246 9.3608 9.4981 9.6475 9.6712 10.7043 10.7327 k = 0.2177 0.3770-0.0000 ( 4043 PWs) bands (ev): -8.0917 -8.0901 -7.5168 -7.5157 0.0486 0.2431 0.4069 0.6850 1.0610 1.0976 1.5148 1.5412 1.8145 1.9225 2.1310 2.1761 3.2969 3.3250 3.4519 3.5308 3.6079 3.6295 3.7697 3.7856 3.7908 3.8280 3.9116 3.9991 4.1382 4.1811 4.1942 4.2549 4.5990 4.6227 4.9203 4.9286 9.0432 9.1826 9.3194 9.4632 9.6965 9.7128 10.6582 10.6755 k = 0.2109 0.3653-0.0000 ( 4043 PWs) bands (ev): -8.1076 -8.1062 -7.5255 -7.5244 0.0663 0.2648 0.4046 0.7104 1.0572 1.1174 1.5254 1.5461 1.8317 1.9430 2.1415 2.1883 3.2982 3.3266 3.4690 3.5300 3.6250 3.6303 3.7750 3.7881 3.7922 3.8321 3.9285 4.0138 4.1576 4.2001 4.2110 4.2689 4.6241 4.6481 4.9439 4.9521 8.9972 9.1363 9.2760 9.4205 9.7474 9.7613 10.6166 10.6243 k = 0.2041 0.3535-0.0000 ( 4049 PWs) bands (ev): -8.1241 -8.1227 -7.5345 -7.5336 0.0842 0.2900 0.4012 0.7381 1.0524 1.1390 1.5349 1.5524 1.8489 1.9627 2.1513 2.2000 3.2999 3.3282 3.4824 3.5266 3.6351 3.6453 3.7776 3.7889 3.7989 3.8366 3.9471 4.0292 4.1784 4.2202 4.2301 4.2849 4.6501 4.6744 4.9684 4.9765 8.9490 9.0865 9.2313 9.3737 9.7978 9.8111 10.5783 10.5841 k = 0.1973 0.3417-0.0000 ( 4051 PWs) bands (ev): -8.1410 -8.1398 -7.5439 -7.5431 0.1020 0.3186 0.3964 0.7677 1.0488 1.1617 1.5432 1.5601 1.8658 1.9814 2.1604 2.2110 3.3019 3.3301 3.4909 3.5223 3.6455 3.6661 3.7790 3.7890 3.8085 3.8417 3.9672 4.0451 4.2009 4.2416 4.2515 4.3029 4.6769 4.7016 4.9937 5.0017 8.8985 9.0332 9.1856 9.3244 9.8458 9.8590 10.5438 10.5570 k = 0.1905 0.3299-0.0000 ( 4055 PWs) bands (ev): -8.1584 -8.1573 -7.5537 -7.5530 0.1192 0.3503 0.3901 0.7987 1.0476 1.1857 1.5507 1.5686 1.8822 1.9992 2.1689 2.2212 3.3041 3.3320 3.4946 3.5181 3.6608 3.6866 3.7806 3.7893 3.8194 3.8472 3.9886 4.0616 4.2253 4.2642 4.2753 4.3229 4.7046 4.7296 5.0195 5.0275 8.8457 8.9765 9.1387 9.2728 9.8890 9.9026 10.5176 10.5395 k = 0.1837 0.3181-0.0000 ( 4053 PWs) bands (ev): -8.1761 -8.1751 -7.5638 -7.5632 0.1351 0.3796 0.3876 0.8303 1.0502 1.2113 1.5577 1.5775 1.8979 2.0161 2.1766 2.2305 3.3066 3.3341 3.4944 3.5141 3.6797 3.7059 3.7828 3.7899 3.8307 3.8531 4.0113 4.0789 4.2518 4.2882 4.3016 4.3451 4.7332 4.7583 5.0459 5.0538 8.7905 8.9166 9.0905 9.2193 9.9258 9.9398 10.4976 10.5284 k = 0.1769 0.3063-0.0000 ( 4049 PWs) bands (ev): -8.1941 -8.1932 -7.5742 -7.5736 0.1494 0.3718 0.4234 0.8618 1.0576 1.2385 1.5644 1.5863 1.9129 2.0320 2.1836 2.2390 3.3095 3.3363 3.4918 3.5101 3.7007 3.7232 3.7862 3.7910 3.8422 3.8593 4.0354 4.0972 4.2805 4.3138 4.3304 4.3693 4.7626 4.7877 5.0726 5.0806 8.7326 8.8536 9.0409 9.1640 9.9552 9.9696 10.4790 10.5136 k = 0.1701 0.2946-0.0000 ( 4037 PWs) bands (ev): -8.2122 -8.2114 -7.5848 -7.5843 0.1616 0.3605 0.4634 0.8923 1.0712 1.2675 1.5709 1.5949 1.9271 2.0469 2.1899 2.2465 3.3125 3.3386 3.4883 3.5060 3.7222 3.7379 3.7908 3.7934 3.8536 3.8659 4.0607 4.1167 4.3112 4.3409 4.3615 4.3957 4.7927 4.8176 5.0997 5.1077 8.6720 8.7877 8.9894 9.1068 9.9774 9.9923 10.4592 10.4910 k = 0.1633 0.2828-0.0000 ( 4035 PWs) bands (ev): -8.2304 -8.2296 -7.5956 -7.5951 0.1713 0.3477 0.5057 0.9211 1.0915 1.2981 1.5772 1.6035 1.9405 2.0610 2.1955 2.2530 3.3156 3.3409 3.4845 3.5018 3.7426 3.7496 3.7951 3.7996 3.8645 3.8728 4.0874 4.1374 4.3439 4.3698 4.3949 4.4241 4.8234 4.8479 5.1269 5.1349 8.6086 8.7190 8.9358 9.0477 9.9941 10.0095 10.4391 10.4673 k = 0.1565 0.2710-0.0000 ( 4039 PWs) bands (ev): -8.2486 -8.2479 -7.6065 -7.6060 0.1783 0.3334 0.5499 0.9483 1.1185 1.3301 1.5832 1.6120 1.9533 2.0742 2.2004 2.2586 3.3187 3.3431 3.4808 3.4977 3.7568 3.7618 3.8005 3.8088 3.8746 3.8799 4.1153 4.1598 4.3781 4.4006 4.4303 4.4546 4.8545 4.8785 5.1542 5.1622 8.5424 8.6476 8.8797 8.9865 10.0076 10.0233 10.4207 10.4463 k = 0.1497 0.2592-0.0000 ( 4039 PWs) bands (ev): -8.2667 -8.2660 -7.6174 -7.6170 0.1824 0.3179 0.5957 0.9745 1.1513 1.3632 1.5890 1.6207 1.9654 2.0866 2.2046 2.2634 3.3219 3.3453 3.4774 3.4936 3.7634 3.7744 3.8099 3.8195 3.8835 3.8876 4.1448 4.1841 4.4136 4.4336 4.4677 4.4872 4.8859 4.9091 5.1814 5.1895 8.4735 8.5738 8.8209 8.9230 10.0201 10.0357 10.4053 10.4293 k = 0.1429 0.2474-0.0000 ( 4037 PWs) bands (ev): -8.2846 -8.2840 -7.6284 -7.6280 0.1837 0.3014 0.6426 1.0006 1.1884 1.3968 1.5945 1.6300 1.9770 2.0983 2.2082 2.2673 3.3250 3.3473 3.4745 3.4900 3.7683 3.7821 3.8230 3.8308 3.8912 3.8957 4.1759 4.2104 4.4499 4.4687 4.5068 4.5219 4.9175 4.9398 5.2085 5.2166 8.4019 8.4977 8.7590 8.8570 10.0337 10.0486 10.3936 10.4171 k = 0.1361 0.2357-0.0000 ( 4041 PWs) bands (ev): -8.3022 -8.3017 -7.6393 -7.6390 0.1823 0.2842 0.6903 1.0272 1.2285 1.4304 1.5998 1.6402 1.9882 2.1094 2.2113 2.2704 3.3279 3.3492 3.4722 3.4866 3.7725 3.7870 3.8377 3.8419 3.8981 3.9033 4.2087 4.2391 4.4870 4.5058 4.5474 4.5585 4.9489 4.9702 5.2355 5.2436 8.3277 8.4195 8.6940 8.7883 10.0495 10.0632 10.3862 10.4100 k = 0.1293 0.2239-0.0000 ( 4045 PWs) bands (ev): -8.3195 -8.3190 -7.6501 -7.6498 0.1784 0.2664 0.7385 1.0547 1.2703 1.4631 1.6048 1.6517 1.9992 2.1201 2.2138 2.2727 3.3308 3.3508 3.4704 3.4837 3.7763 3.7906 3.8521 3.8526 3.9045 3.9103 4.2435 4.2701 4.5250 4.5444 4.5893 4.5967 4.9801 5.0004 5.2621 5.2701 8.2511 8.3394 8.6255 8.7169 10.0686 10.0804 10.3833 10.4084 k = 0.1224 0.2121-0.0000 ( 4043 PWs) bands (ev): -8.3364 -8.3359 -7.6607 -7.6605 0.1725 0.2484 0.7867 1.0830 1.3128 1.4942 1.6098 1.6652 2.0101 2.1303 2.2159 2.2744 3.3334 3.3523 3.4693 3.4814 3.7800 3.7938 3.8628 3.8654 3.9106 3.9165 4.2802 4.3036 4.5641 4.5842 4.6322 4.6363 5.0110 5.0302 5.2883 5.2962 8.1724 8.2575 8.5537 8.6424 10.0915 10.1008 10.3852 10.4124 k = 0.1156 0.2003-0.0000 ( 4043 PWs) bands (ev): -8.3528 -8.3523 -7.6711 -7.6710 0.1648 0.2302 0.8346 1.1118 1.3552 1.5231 1.6147 1.6809 2.0212 2.1403 2.2176 2.2756 3.3358 3.3534 3.4688 3.4795 3.7836 3.7968 3.8723 3.8774 3.9161 3.9219 4.3191 4.3397 4.6041 4.6247 4.6751 4.6776 5.0414 5.0597 5.3140 5.3217 8.0916 8.1741 8.4786 8.5650 10.1184 10.1248 10.3918 10.4218 k = 0.1088 0.1885-0.0000 ( 4043 PWs) bands (ev): -8.3686 -8.3682 -7.6813 -7.6811 0.1558 0.2122 0.8817 1.1407 1.3967 1.5494 1.6196 1.6989 2.0326 2.1501 2.2191 2.2762 3.3379 3.3543 3.4689 3.4782 3.7872 3.7998 3.8811 3.8881 3.9211 3.9266 4.3601 4.3782 4.6450 4.6655 4.7165 4.7214 5.0713 5.0889 5.3390 5.3465 8.0090 8.0891 8.4004 8.4847 10.1491 10.1526 10.4031 10.4366 k = 0.1020 0.1767-0.0000 ( 4043 PWs) bands (ev): -8.3838 -8.3834 -7.6911 -7.6910 0.1458 0.1944 0.9276 1.1689 1.4366 1.5731 1.6247 1.7189 2.0447 2.1597 2.2203 2.2765 3.3397 3.3549 3.4694 3.4775 3.7908 3.8027 3.8892 3.8976 3.9254 3.9306 4.4033 4.4193 4.6864 4.7063 4.7577 4.7661 5.1008 5.1180 5.3633 5.3704 7.9250 8.0029 8.3193 8.4016 10.1821 10.1858 10.4188 10.4565 k = 0.0952 0.1650-0.0000 ( 4041 PWs) bands (ev): -8.3983 -8.3980 -7.7006 -7.7004 0.1352 0.1770 0.9721 1.1960 1.4743 1.5950 1.6301 1.7398 2.0575 2.1691 2.2216 2.2764 3.3413 3.3553 3.4704 3.4772 3.7944 3.8057 3.8966 3.9058 3.9292 3.9340 4.4487 4.4627 4.7279 4.7465 4.7988 4.8109 5.1299 5.1472 5.3867 5.3934 7.8397 7.9157 8.2357 8.3161 10.2170 10.2243 10.4385 10.4809 k = 0.0884 0.1532-0.0000 ( 4041 PWs) bands (ev): -8.4121 -8.4118 -7.7096 -7.7095 0.1242 0.1603 1.0146 1.2214 1.5091 1.6156 1.6362 1.7607 2.0712 2.1781 2.2232 2.2761 3.3426 3.3555 3.4718 3.4773 3.7980 3.8087 3.9033 3.9131 3.9323 3.9370 4.4962 4.5082 4.7688 4.7857 4.8397 4.8553 5.1592 5.1767 5.4090 5.4152 7.7536 7.8277 8.1502 8.2287 10.2548 10.2664 10.4617 10.5093 k = 0.0816 0.1414-0.0000 ( 4033 PWs) bands (ev): -8.4251 -8.4248 -7.7181 -7.7181 0.1132 0.1443 1.0550 1.2446 1.5408 1.6339 1.6448 1.7804 2.0859 2.1866 2.2254 2.2757 3.3437 3.3555 3.4734 3.4779 3.8017 3.8117 3.9095 3.9195 3.9348 3.9395 4.5455 4.5558 4.8086 4.8234 4.8801 4.8987 5.1892 5.2070 5.4302 5.4358 7.6671 7.7392 8.0635 8.1398 10.2952 10.3114 10.4875 10.5406 k = 0.0748 0.1296-0.0000 ( 4033 PWs) bands (ev): -8.4372 -8.4369 -7.7262 -7.7261 0.1024 0.1291 1.0928 1.2651 1.5690 1.6448 1.6617 1.7982 2.1013 2.1938 2.2287 2.2754 3.3446 3.3554 3.4752 3.4787 3.8052 3.8147 3.9149 3.9249 3.9367 3.9416 4.5963 4.6049 4.8465 4.8589 4.9196 4.9402 5.2205 5.2384 5.4500 5.4550 7.5807 7.6507 7.9764 8.0503 10.3378 10.3584 10.5149 10.5734 k = 0.0680 0.1178-0.0000 ( 4033 PWs) bands (ev): -8.4484 -8.4482 -7.7337 -7.7336 0.0919 0.1149 1.1278 1.2827 1.5940 1.6524 1.6825 1.8135 2.1171 2.1993 2.2338 2.2751 3.3453 3.3551 3.4771 3.4798 3.8087 3.8175 3.9199 3.9297 3.9382 3.9433 4.6482 4.6551 4.8822 4.8922 4.9575 4.9788 5.2538 5.2712 5.4685 5.4728 7.4950 7.5626 7.8898 7.9610 10.3819 10.4066 10.5425 10.6052 k = 0.0612 0.1060-0.0000 ( 4025 PWs) bands (ev): -8.4587 -8.4585 -7.7406 -7.7405 0.0821 0.1017 1.1599 1.2974 1.6162 1.6598 1.7038 1.8262 2.1330 2.2030 2.2407 2.2752 3.3460 3.3547 3.4791 3.4810 3.8121 3.8202 3.9242 3.9337 3.9394 3.9447 4.7006 4.7058 4.9154 4.9229 4.9929 5.0135 5.2898 5.3060 5.4855 5.4892 7.4108 7.4756 7.8050 7.8729 10.4267 10.4547 10.5685 10.6321 k = 0.0544 0.0943-0.0000 ( 4029 PWs) bands (ev): -8.4680 -8.4678 -7.7468 -7.7468 0.0730 0.0896 1.1889 1.3092 1.6358 1.6672 1.7246 1.8362 2.1482 2.2052 2.2487 2.2757 3.3465 3.3543 3.4809 3.4823 3.8153 3.8227 3.9279 3.9369 3.9404 3.9457 4.7526 4.7563 4.9458 4.9509 5.0248 5.0435 5.3282 5.3424 5.5011 5.5041 7.3291 7.3905 7.7233 7.7871 10.4711 10.5014 10.5906 10.6483 k = 0.0476 0.0825-0.0000 ( 4037 PWs) bands (ev): -8.4763 -8.4761 -7.7524 -7.7524 0.0647 0.0787 1.2148 1.3182 1.6531 1.6747 1.7443 1.8436 2.1621 2.2063 2.2573 2.2768 3.3469 3.3537 3.4826 3.4836 3.8184 3.8250 3.9312 3.9390 3.9417 3.9464 4.8032 4.8056 4.9735 4.9764 5.0527 5.0684 5.3683 5.3798 5.5156 5.5180 7.2510 7.3084 7.6460 7.7051 10.5138 10.5448 10.6070 10.6505 k = 0.0408 0.0707-0.0000 ( 4035 PWs) bands (ev): -8.4835 -8.4834 -7.7573 -7.7573 0.0575 0.0690 1.2376 1.3247 1.6681 1.6821 1.7625 1.8487 2.1743 2.2070 2.2657 2.2787 3.3474 3.3532 3.4842 3.4848 3.8212 3.8271 3.9339 3.9401 3.9434 3.9470 4.8505 4.8532 4.9985 4.9994 5.0762 5.0884 5.4081 5.4167 5.5296 5.5313 7.1780 7.2303 7.5748 7.6282 10.5529 10.5813 10.6185 10.6431 k = 0.0340 0.0589-0.0000 ( 4023 PWs) bands (ev): -8.4897 -8.4896 -7.7615 -7.7615 0.0513 0.0607 1.2576 1.3288 1.6809 1.6892 1.7792 1.8516 2.1843 2.2073 2.2736 2.2813 3.3478 3.3527 3.4857 3.4861 3.8238 3.8288 3.9362 3.9406 3.9452 3.9474 4.8931 4.8973 5.0198 5.0213 5.0952 5.1039 5.4448 5.4503 5.5442 5.5452 7.1117 7.1581 7.5113 7.5580 10.5818 10.6043 10.6241 10.6436 k = 0.0272 0.0471-0.0000 ( 4015 PWs) bands (ev): -8.4948 -8.4947 -7.7650 -7.7650 0.0463 0.0536 1.2747 1.3308 1.6914 1.6957 1.7943 1.8525 2.1921 2.2075 2.2804 2.2844 3.3483 3.3522 3.4870 3.4872 3.8261 3.8302 3.9379 3.9409 3.9466 3.9478 4.9300 4.9355 5.0386 5.0416 5.1097 5.1152 5.4745 5.4774 5.5609 5.5613 7.0541 7.0933 7.4573 7.4963 10.5886 10.6048 10.6364 10.6639 k = 0.0204 0.0353-0.0000 ( 4011 PWs) bands (ev): -8.4987 -8.4987 -7.7677 -7.7677 0.0426 0.0479 1.2892 1.3307 1.6993 1.7012 1.8076 1.8514 2.1977 2.2074 2.2859 2.2876 3.3487 3.3517 3.4879 3.4880 3.8280 3.8312 3.9391 3.9411 3.9476 3.9482 4.9597 4.9658 5.0558 5.0594 5.1200 5.1229 5.4946 5.4957 5.5797 5.5800 7.0074 7.0382 7.4144 7.4448 10.5841 10.5927 10.6596 10.6799 k = 0.0136 0.0236-0.0000 ( 4009 PWs) bands (ev): -8.5016 -8.5015 -7.7696 -7.7696 0.0401 0.0436 1.3013 1.3287 1.7049 1.7055 1.8192 1.8485 2.2016 2.2072 2.2899 2.2904 3.3492 3.3511 3.4886 3.4887 3.8296 3.8318 3.9400 3.9411 3.9484 3.9485 4.9815 4.9867 5.0710 5.0740 5.1264 5.1274 5.5061 5.5063 5.5979 5.5980 6.9736 6.9949 7.3842 7.4050 10.5780 10.5823 10.6766 10.6856 k = 0.0068 0.0118-0.0000 ( 4005 PWs) bands (ev): -8.5033 -8.5033 -7.7708 -7.7708 0.0389 0.0407 1.3112 1.3248 1.7082 1.7083 1.8291 1.8438 2.2042 2.2067 2.2924 2.2924 3.3497 3.3506 3.4891 3.4891 3.8308 3.8319 3.9405 3.9411 3.9488 3.9488 4.9950 4.9980 5.0823 5.0839 5.1293 5.1295 5.5116 5.5116 5.6108 5.6108 6.9547 6.9656 7.3677 7.3783 10.5736 10.5754 10.6842 10.6860 k = 0.0000 0.0000 0.0000 ( 3995 PWs) bands (ev): -8.5038 -8.5038 -7.7712 -7.7712 0.0391 0.0391 1.3190 1.3190 1.7092 1.7092 1.8373 1.8373 2.2058 2.2058 2.2932 2.2932 3.3502 3.3502 3.4892 3.4892 3.8316 3.8316 3.9409 3.9409 3.9489 3.9489 5.0006 5.0006 5.0871 5.0871 5.1300 5.1300 5.5133 5.5133 5.6155 5.6155 6.9520 6.9520 7.3657 7.3657 10.5725 10.5725 10.6857 10.6857 k = 0.0000 0.0000 0.0000 ( 3995 PWs) bands (ev): -8.5038 -8.5038 -7.7712 -7.7712 0.0391 0.0391 1.3190 1.3190 1.7092 1.7092 1.8373 1.8373 2.2058 2.2058 2.2932 2.2932 3.3502 3.3502 3.4892 3.4892 3.8316 3.8316 3.9409 3.9409 3.9489 3.9489 5.0006 5.0006 5.0871 5.0871 5.1300 5.1300 5.5133 5.5133 5.6155 5.6155 6.9520 6.9520 7.3657 7.3657 10.5725 10.5725 10.6857 10.6857 k = 0.0000 0.0000 0.0136 ( 4001 PWs) bands (ev): -8.5035 -8.5035 -7.7716 -7.7716 0.0411 0.0411 1.3188 1.3188 1.7092 1.7092 1.8365 1.8365 2.2043 2.2043 2.2932 2.2932 3.3502 3.3502 3.4892 3.4893 3.8316 3.8316 3.9409 3.9409 3.9488 3.9489 5.0007 5.0007 5.0861 5.0861 5.1302 5.1305 5.5106 5.5106 5.6150 5.6152 6.9573 6.9573 7.3675 7.3675 10.5684 10.5684 10.6840 10.6840 k = 0.0000 0.0000 0.0271 ( 4007 PWs) bands (ev): -8.5026 -8.5026 -7.7730 -7.7730 0.0469 0.0469 1.3183 1.3183 1.7091 1.7091 1.8341 1.8341 2.1998 2.1998 2.2932 2.2933 3.3503 3.3503 3.4894 3.4896 3.8316 3.8316 3.9408 3.9408 3.9486 3.9489 5.0013 5.0013 5.0832 5.0832 5.1310 5.1315 5.5028 5.5028 5.6138 5.6141 6.9731 6.9731 7.3731 7.3731 10.5563 10.5563 10.6789 10.6789 k = 0.0000 0.0000 0.0407 ( 4019 PWs) bands (ev): -8.5010 -8.5010 -7.7752 -7.7752 0.0565 0.0565 1.3174 1.3174 1.7089 1.7089 1.8299 1.8299 2.1926 2.1926 2.2933 2.2933 3.3505 3.3505 3.4897 3.4900 3.8315 3.8315 3.9406 3.9406 3.9483 3.9488 5.0021 5.0021 5.0783 5.0783 5.1324 5.1331 5.4906 5.4906 5.6117 5.6122 6.9981 6.9981 7.3827 7.3827 10.5368 10.5368 10.6708 10.6708 k = 0.0000 0.0000 0.0543 ( 4019 PWs) bands (ev): -8.4988 -8.4988 -7.7783 -7.7783 0.0699 0.0699 1.3161 1.3161 1.7087 1.7087 1.8238 1.8238 2.1830 2.1830 2.2934 2.2935 3.3509 3.3509 3.4902 3.4905 3.8315 3.8315 3.9405 3.9405 3.9481 3.9486 5.0033 5.0033 5.0717 5.0717 5.1345 5.1353 5.4749 5.4749 5.6090 5.6096 7.0304 7.0304 7.3969 7.3969 10.5110 10.5110 10.6602 10.6602 k = 0.0000 0.0000 0.0678 ( 4031 PWs) bands (ev): -8.4961 -8.4961 -7.7822 -7.7822 0.0870 0.0870 1.3144 1.3144 1.7084 1.7084 1.8156 1.8156 2.1713 2.1713 2.2935 2.2936 3.3512 3.3512 3.4906 3.4911 3.8316 3.8316 3.9403 3.9403 3.9477 3.9484 5.0046 5.0046 5.0634 5.0634 5.1370 5.1381 5.4567 5.4567 5.6056 5.6063 7.0677 7.0677 7.4164 7.4164 10.4803 10.4803 10.6479 10.6479 k = 0.0000 0.0000 0.0814 ( 4031 PWs) bands (ev): -8.4928 -8.4928 -7.7868 -7.7868 0.1076 0.1076 1.3121 1.3121 1.7080 1.7081 1.8050 1.8050 2.1580 2.1580 2.2937 2.2938 3.3517 3.3517 3.4914 3.4919 3.8317 3.8317 3.9401 3.9401 3.9473 3.9481 5.0061 5.0061 5.0538 5.0538 5.1401 5.1414 5.4373 5.4373 5.6015 5.6024 7.1072 7.1072 7.4422 7.4422 10.4461 10.4461 10.6343 10.6343 k = 0.0000 0.0000 0.0950 ( 4049 PWs) bands (ev): -8.4890 -8.4890 -7.7920 -7.7920 0.1317 0.1317 1.3094 1.3094 1.7076 1.7077 1.7917 1.7917 2.1436 2.1436 2.2938 2.2940 3.3522 3.3522 3.4921 3.4927 3.8316 3.8316 3.9398 3.9398 3.9469 3.9478 5.0073 5.0073 5.0432 5.0432 5.1437 5.1451 5.4173 5.4173 5.5969 5.5978 7.1463 7.1463 7.4751 7.4751 10.4101 10.4101 10.6201 10.6201 k = 0.0000 0.0000 0.1085 ( 4049 PWs) bands (ev): -8.4848 -8.4848 -7.7978 -7.7978 0.1591 0.1591 1.3059 1.3059 1.7072 1.7073 1.7755 1.7755 2.1289 2.1289 2.2940 2.2942 3.3529 3.3529 3.4931 3.4937 3.8318 3.8318 3.9395 3.9395 3.9465 3.9475 5.0072 5.0072 5.0332 5.0332 5.1478 5.1493 5.3976 5.3976 5.5917 5.5928 7.1829 7.1829 7.5153 7.5153 10.3741 10.3741 10.6055 10.6055 k = 0.0000 0.0000 0.1221 ( 4049 PWs) bands (ev): -8.4803 -8.4803 -7.8041 -7.8041 0.1896 0.1896 1.3016 1.3016 1.7068 1.7069 1.7564 1.7564 2.1145 2.1145 2.2943 2.2945 3.3536 3.3536 3.4941 3.4947 3.8319 3.8319 3.9393 3.9393 3.9461 3.9471 5.0029 5.0029 5.0266 5.0266 5.1523 5.1539 5.3788 5.3788 5.5861 5.5872 7.2159 7.2159 7.5622 7.5622 10.3399 10.3399 10.5911 10.5911 k = 0.0000 0.0000 0.1357 ( 4049 PWs) bands (ev): -8.4754 -8.4754 -7.8108 -7.8108 0.2229 0.2229 1.2964 1.2964 1.7063 1.7064 1.7342 1.7342 2.1008 2.1008 2.2945 2.2947 3.3543 3.3543 3.4952 3.4958 3.8322 3.8322 3.9390 3.9390 3.9457 3.9467 4.9932 4.9932 5.0255 5.0255 5.1571 5.1588 5.3610 5.3610 5.5801 5.5813 7.2450 7.2450 7.6142 7.6142 10.3090 10.3090 10.5772 10.5772 k = 0.0000 0.0000 0.1492 ( 4031 PWs) bands (ev): -8.4704 -8.4704 -7.8176 -7.8176 0.2588 0.2588 1.2899 1.2899 1.7059 1.7060 1.7094 1.7094 2.0883 2.0883 2.2948 2.2950 3.3552 3.3552 3.4964 3.4971 3.8325 3.8325 3.9387 3.9387 3.9453 3.9464 4.9807 4.9807 5.0272 5.0272 5.1622 5.1640 5.3446 5.3446 5.5738 5.5751 7.2706 7.2706 7.6691 7.6691 10.2832 10.2832 10.5640 10.5640 k = 0.0000 0.0000 0.1628 ( 4031 PWs) bands (ev): -8.4653 -8.4653 -7.8246 -7.8246 0.2969 0.2969 1.2819 1.2819 1.6823 1.6823 1.7054 1.7055 2.0771 2.0771 2.2951 2.2953 3.3559 3.3559 3.4975 3.4982 3.8329 3.8329 3.9384 3.9384 3.9449 3.9459 4.9674 4.9674 5.0300 5.0300 5.1675 5.1693 5.3295 5.3295 5.5674 5.5687 7.2934 7.2934 7.7245 7.7245 10.2637 10.2637 10.5518 10.5518 k = 0.0000 0.0000 0.1764 ( 4031 PWs) bands (ev): -8.4601 -8.4601 -7.8315 -7.8315 0.3369 0.3369 1.2720 1.2720 1.6539 1.6539 1.7050 1.7051 2.0675 2.0675 2.2953 2.2955 3.3567 3.3567 3.4986 3.4993 3.8332 3.8332 3.9382 3.9382 3.9445 3.9456 4.9543 4.9543 5.0332 5.0332 5.1728 5.1746 5.3158 5.3158 5.5610 5.5623 7.3138 7.3138 7.7784 7.7784 10.2517 10.2517 10.5407 10.5407 k = 0.0000 0.0000 0.1899 ( 4043 PWs) bands (ev): -8.4551 -8.4551 -7.8383 -7.8383 0.3782 0.3782 1.2597 1.2597 1.6253 1.6253 1.7046 1.7047 2.0593 2.0593 2.2955 2.2957 3.3573 3.3573 3.4996 3.5003 3.8333 3.8333 3.9378 3.9378 3.9442 3.9452 4.9419 4.9419 5.0367 5.0367 5.1781 5.1799 5.3034 5.3034 5.5546 5.5559 7.3324 7.3324 7.8288 7.8288 10.2478 10.2478 10.5311 10.5311 k = 0.0000 0.0000 0.2035 ( 4055 PWs) bands (ev): -8.4503 -8.4503 -7.8447 -7.8447 0.4202 0.4202 1.2449 1.2449 1.5977 1.5977 1.7041 1.7042 2.0525 2.0525 2.2957 2.2959 3.3579 3.3579 3.5006 3.5011 3.8337 3.8337 3.9375 3.9375 3.9438 3.9447 4.9305 4.9305 5.0402 5.0402 5.1832 5.1849 5.2924 5.2924 5.5485 5.5498 7.3493 7.3493 7.8745 7.8745 10.2522 10.2522 10.5231 10.5231 k = 0.0000 0.0000 0.2171 ( 4055 PWs) bands (ev): -8.4458 -8.4458 -7.8506 -7.8506 0.4621 0.4621 1.2273 1.2273 1.5722 1.5722 1.7038 1.7039 2.0469 2.0469 2.2959 2.2961 3.3585 3.3585 3.5015 3.5020 3.8341 3.8341 3.9372 3.9372 3.9435 3.9443 4.9203 4.9203 5.0436 5.0436 5.1881 5.1897 5.2828 5.2828 5.5428 5.5440 7.3644 7.3644 7.9145 7.9145 10.2644 10.2644 10.5171 10.5171 k = 0.0000 0.0000 0.2306 ( 4062 PWs) bands (ev): -8.4418 -8.4418 -7.8559 -7.8559 0.5028 0.5028 1.2074 1.2074 1.5500 1.5500 1.7035 1.7036 2.0425 2.0425 2.2961 2.2963 3.3589 3.3589 3.5021 3.5026 3.8344 3.8344 3.9370 3.9370 3.9433 3.9440 4.9115 4.9115 5.0468 5.0468 5.1926 5.1940 5.2745 5.2745 5.5377 5.5388 7.3777 7.3777 7.9481 7.9481 10.2828 10.2828 10.5133 10.5133 k = 0.0000 0.0000 0.2442 ( 4056 PWs) bands (ev): -8.4384 -8.4384 -7.8605 -7.8605 0.5410 0.5410 1.1860 1.1860 1.5316 1.5316 1.7032 1.7033 2.0390 2.0390 2.2963 2.2964 3.3594 3.3594 3.5029 3.5032 3.8348 3.8348 3.9368 3.9368 3.9431 3.9437 4.9043 4.9043 5.0497 5.0497 5.1966 5.1977 5.2676 5.2676 5.5333 5.5342 7.3890 7.3890 7.9751 7.9751 10.3049 10.3049 10.5122 10.5122 k = 0.0000 0.0000 0.2578 ( 4050 PWs) bands (ev): -8.4355 -8.4355 -7.8642 -7.8642 0.5749 0.5749 1.1649 1.1649 1.5175 1.5175 1.7030 1.7031 2.0365 2.0365 2.2964 2.2965 3.3597 3.3597 3.5035 3.5037 3.8351 3.8351 3.9366 3.9366 3.9430 3.9434 4.8986 4.8986 5.0521 5.0521 5.1998 5.2008 5.2621 5.2621 5.5297 5.5304 7.3981 7.3981 7.9957 7.9957 10.3273 10.3273 10.5139 10.5139 k = 0.0000 0.0000 0.2713 ( 4038 PWs) bands (ev): -8.4335 -8.4335 -7.8669 -7.8669 0.6019 0.6019 1.1467 1.1467 1.5076 1.5076 1.7029 1.7029 2.0347 2.0347 2.2966 2.2966 3.3601 3.3601 3.5040 3.5042 3.8353 3.8353 3.9365 3.9365 3.9429 3.9432 4.8945 4.8945 5.0539 5.0539 5.2023 5.2030 5.2582 5.2582 5.5271 5.5276 7.4048 7.4048 8.0102 8.0102 10.3461 10.3461 10.5178 10.5178 k = 0.0000 0.0000 0.2849 ( 4038 PWs) bands (ev): -8.4322 -8.4322 -7.8685 -7.8685 0.6197 0.6197 1.1340 1.1340 1.5017 1.5017 1.7028 1.7028 2.0337 2.0337 2.2966 2.2967 3.3602 3.3602 3.5043 3.5044 3.8355 3.8355 3.9364 3.9364 3.9429 3.9431 4.8920 4.8920 5.0550 5.0550 5.2039 5.2043 5.2558 5.2558 5.5255 5.5258 7.4089 7.4089 8.0186 8.0186 10.3583 10.3583 10.5221 10.5221 k = 0.0000 0.0000 0.2985 ( 4050 PWs) bands (ev): -8.4318 -8.4318 -7.8691 -7.8691 0.6259 0.6259 1.1295 1.1295 1.4997 1.4997 1.7027 1.7027 2.0333 2.0333 2.2966 2.2966 3.3602 3.3602 3.5043 3.5043 3.8356 3.8356 3.9364 3.9364 3.9429 3.9429 4.8912 4.8912 5.0553 5.0553 5.2045 5.2045 5.2550 5.2550 5.5250 5.5250 7.4103 7.4103 8.0214 8.0214 10.3625 10.3625 10.5239 10.5239 k = 0.0000 0.0000 0.2985 ( 4050 PWs) bands (ev): -8.4318 -8.4318 -7.8691 -7.8691 0.6259 0.6259 1.1295 1.1295 1.4997 1.4997 1.7027 1.7027 2.0333 2.0333 2.2966 2.2966 3.3602 3.3602 3.5043 3.5043 3.8356 3.8356 3.9364 3.9364 3.9429 3.9429 4.8912 4.8912 5.0553 5.0553 5.2045 5.2045 5.2550 5.2550 5.5250 5.5250 7.4103 7.4103 8.0214 8.0214 10.3625 10.3625 10.5239 10.5239 k = 0.0116 0.0067 0.2985 ( 4028 PWs) bands (ev): -8.4313 -8.4312 -7.8686 -7.8686 0.6209 0.6302 1.1166 1.1407 1.4947 1.5049 1.7024 1.7024 2.0304 2.0354 2.2961 2.2961 3.3600 3.3606 3.5042 3.5042 3.8350 3.8360 3.9361 3.9366 3.9429 3.9429 4.8887 4.8932 5.0526 5.0527 5.2004 5.2004 5.2502 5.2559 5.5217 5.5217 7.4154 7.4204 8.0235 8.0320 10.3578 10.3621 10.5185 10.5207 k = 0.0233 0.0134 0.2985 ( 4028 PWs) bands (ev): -8.4298 -8.4297 -7.8673 -7.8673 0.6151 0.6339 1.1020 1.1500 1.4896 1.5100 1.7011 1.7012 2.0265 2.0365 2.2944 2.2945 3.3596 3.3608 3.5037 3.5037 3.8341 3.8362 3.9355 3.9367 3.9427 3.9428 4.8855 4.8947 5.0441 5.0445 5.1883 5.1885 5.2415 5.2529 5.5119 5.5121 7.4354 7.4455 8.0378 8.0547 10.3470 10.3564 10.4995 10.5025 k = 0.0349 0.0201 0.2985 ( 4038 PWs) bands (ev): -8.4273 -8.4272 -7.8650 -7.8650 0.6086 0.6369 1.0855 1.1574 1.4845 1.5152 1.6990 1.6993 2.0217 2.0366 2.2915 2.2918 3.3592 3.3609 3.5029 3.5029 3.8330 3.8359 3.9348 3.9365 3.9424 3.9426 4.8816 4.8957 5.0297 5.0301 5.1696 5.1701 5.2284 5.2456 5.4961 5.4968 7.4695 7.4846 8.0639 8.0891 10.3273 10.3439 10.4662 10.4666 k = 0.0465 0.0269 0.2985 ( 4042 PWs) bands (ev): -8.4237 -8.4236 -7.8618 -7.8618 0.6013 0.6392 1.0672 1.1628 1.4795 1.5205 1.6961 1.6968 2.0159 2.0359 2.2876 2.2883 3.3588 3.3610 3.5018 3.5018 3.8317 3.8355 3.9337 3.9360 3.9421 3.9424 4.8769 4.8960 5.0088 5.0090 5.1464 5.1472 5.2107 5.2340 5.4757 5.4772 7.5162 7.5363 8.1006 8.1341 10.2943 10.3201 10.4221 10.4300 k = 0.0581 0.0336 0.2985 ( 4050 PWs) bands (ev): -8.4192 -8.4191 -7.8578 -7.8577 0.5929 0.6409 1.0468 1.1659 1.4749 1.5259 1.6925 1.6937 2.0091 2.0341 2.2829 2.2841 3.3583 3.3611 3.5004 3.5005 3.8302 3.8347 3.9323 3.9352 3.9417 3.9422 4.8711 4.8955 4.9809 4.9810 5.1206 5.1214 5.1881 5.2179 5.4518 5.4543 7.5739 7.5988 8.1467 8.1882 10.2444 10.2772 10.3840 10.3981 k = 0.0698 0.0403 0.2985 ( 4058 PWs) bands (ev): -8.4138 -8.4136 -7.8529 -7.8528 0.5836 0.6417 1.0245 1.1664 1.4708 1.5317 1.6880 1.6901 2.0013 2.0313 2.2774 2.2794 3.3578 3.3611 3.4987 3.4988 3.8287 3.8338 3.9305 3.9339 3.9412 3.9420 4.8638 4.8936 4.9464 4.9466 5.0937 5.0943 5.1606 5.1974 5.4259 5.4297 7.6405 7.6703 8.2007 8.2501 10.1798 10.2144 10.3571 10.3731 k = 0.0814 0.0470 0.2985 ( 4056 PWs) bands (ev): -8.4073 -8.4071 -7.8471 -7.8470 0.5731 0.6416 1.0001 1.1639 1.4675 1.5376 1.6829 1.6861 1.9927 2.0274 2.2716 2.2745 3.3574 3.3611 3.4968 3.4970 3.8272 3.8327 3.9284 3.9322 3.9407 3.9418 4.8542 4.8850 4.9070 4.9113 5.0663 5.0666 5.1288 5.1728 5.3994 5.4042 7.7141 7.7487 8.2608 8.3179 10.1057 10.1398 10.3370 10.3532 k = 0.0930 0.0537 0.2985 ( 4044 PWs) bands (ev): -8.4000 -8.3997 -7.8405 -7.8403 0.5613 0.6406 0.9735 1.1582 1.4654 1.5440 1.6772 1.6817 1.9834 2.0225 2.2655 2.2695 3.3569 3.3611 3.4948 3.4951 3.8257 3.8316 3.9259 3.9302 3.9401 3.9416 4.8388 4.8497 4.8665 4.8969 5.0381 5.0384 5.0936 5.1447 5.3733 5.3787 7.7926 7.8319 8.3254 8.3899 10.0265 10.0596 10.3209 10.3372 k = 0.1047 0.0604 0.2985 ( 4054 PWs) bands (ev): -8.3918 -8.3915 -7.8331 -7.8329 0.5482 0.6384 0.9447 1.1489 1.4646 1.5506 1.6709 1.6769 1.9734 2.0165 2.2595 2.2645 3.3563 3.3609 3.4925 3.4929 3.8242 3.8303 3.9228 3.9276 3.9391 3.9411 4.8011 4.8039 4.8392 4.8903 5.0089 5.0095 5.0565 5.1142 5.3480 5.3536 7.8739 7.9178 8.3925 8.4643 9.9451 9.9772 10.3084 10.3253 k = 0.1163 0.0671 0.2985 ( 4058 PWs) bands (ev): -8.3827 -8.3824 -7.8249 -7.8247 0.5335 0.6350 0.9138 1.1358 1.4653 1.5576 1.6639 1.6716 1.9633 2.0096 2.2538 2.2598 3.3557 3.3607 3.4900 3.4906 3.8228 3.8289 3.9194 3.9246 3.9378 3.9405 4.7492 4.7560 4.8197 4.8814 4.9786 4.9798 5.0197 5.0831 5.3237 5.3291 7.9560 8.0042 8.4604 8.5390 9.8633 9.8946 10.3000 10.3180 k = 0.1279 0.0738 0.2985 ( 4058 PWs) bands (ev): -8.3728 -8.3724 -7.8160 -7.8158 0.5171 0.6301 0.8809 1.1188 1.4676 1.5649 1.6565 1.6659 1.9532 2.0018 2.2486 2.2554 3.3551 3.3605 3.4874 3.4882 3.8216 3.8275 3.9155 3.9211 3.9361 3.9396 4.6961 4.7055 4.7975 4.8659 4.9491 4.9494 4.9855 5.0528 5.3006 5.3051 8.0368 8.0889 8.5273 8.6120 9.7827 9.8133 10.2967 10.3163 k = 0.1395 0.0806 0.2985 ( 4054 PWs) bands (ev): -8.3621 -8.3617 -7.8064 -7.8062 0.4990 0.6235 0.8462 1.0980 1.4715 1.5725 1.6486 1.6596 1.9435 1.9935 2.2441 2.2515 3.3545 3.3603 3.4848 3.4858 3.8206 3.8262 3.9112 3.9172 3.9340 3.9384 4.6428 4.6548 4.7708 4.8396 4.9184 4.9225 4.9565 5.0249 5.2783 5.2818 8.1141 8.1694 8.5917 8.6814 9.7046 9.7344 10.2993 10.3209 k = 0.1512 0.0873 0.2985 ( 4052 PWs) bands (ev): -8.3506 -8.3502 -7.7961 -7.7960 0.4790 0.6148 0.8098 1.0734 1.4767 1.5802 1.6403 1.6528 1.9347 1.9848 2.2403 2.2480 3.3538 3.3600 3.4821 3.4834 3.8197 3.8249 3.9064 3.9128 3.9314 3.9367 4.5902 4.6047 4.7390 4.8028 4.8869 4.8959 4.9361 5.0002 5.2568 5.2590 8.1859 8.2435 8.6517 8.7449 9.6304 9.6592 10.3080 10.3318 k = 0.1628 0.0940 0.2985 ( 4056 PWs) bands (ev): -8.3385 -8.3381 -7.7853 -7.7851 0.4571 0.6036 0.7722 1.0454 1.4831 1.5876 1.6321 1.6455 1.9270 1.9762 2.2373 2.2451 3.3530 3.3597 3.4793 3.4810 3.8190 3.8236 3.9011 3.9079 3.9282 3.9347 4.5388 4.5561 4.7029 4.7598 4.8546 4.8659 4.9239 4.9791 5.2360 5.2367 8.2502 8.3089 8.7059 8.8004 9.5614 9.5888 10.3225 10.3484 k = 0.1744 0.1007 0.2985 ( 4060 PWs) bands (ev): -8.3258 -8.3253 -7.7738 -7.7737 0.4332 0.5894 0.7340 1.0142 1.4905 1.5938 1.6249 1.6379 1.9207 1.9679 2.2352 2.2427 3.3523 3.3593 3.4766 3.4787 3.8185 3.8224 3.8952 3.9024 3.9243 3.9321 4.4891 4.5093 4.6634 4.7144 4.8215 4.8334 4.9160 4.9614 5.2149 5.2157 8.3056 8.3638 8.7526 8.8457 9.4992 9.5245 10.3413 10.3687 k = 0.1860 0.1074 0.2985 ( 4064 PWs) bands (ev): -8.3124 -8.3120 -7.7619 -7.7617 0.4074 0.5713 0.6961 0.9801 1.4984 1.5955 1.6219 1.6302 1.9160 1.9603 2.2338 2.2408 3.3515 3.3589 3.4740 3.4764 3.8182 3.8212 3.8888 3.8964 3.9199 3.9291 4.4413 4.4647 4.6219 4.6683 4.7875 4.7997 4.9100 4.9463 5.1937 5.1959 8.3507 8.4071 8.7899 8.8784 9.4456 9.4675 10.3623 10.3901 k = 0.1977 0.1141 0.2985 ( 4062 PWs) bands (ev): -8.2986 -8.2981 -7.7495 -7.7493 0.3797 0.5485 0.6594 0.9433 1.5066 1.5906 1.6228 1.6256 1.9130 1.9537 2.2333 2.2395 3.3506 3.3585 3.4714 3.4743 3.8181 3.8200 3.8819 3.8896 3.9150 3.9255 4.3959 4.4226 4.5795 4.6228 4.7529 4.7652 4.9046 4.9332 5.1731 5.1767 8.3851 8.4383 8.8158 8.8967 9.4023 9.4191 10.3829 10.4093 k = 0.2093 0.1208 0.2985 ( 4062 PWs) bands (ev): -8.2843 -8.2838 -7.7368 -7.7366 0.3501 0.5199 0.6252 0.9041 1.5145 1.5819 1.6161 1.6328 1.9117 1.9482 2.2335 2.2388 3.3498 3.3581 3.4689 3.4723 3.8179 3.8188 3.8743 3.8822 3.9096 3.9215 4.3531 4.3832 4.5370 4.5785 4.7177 4.7302 4.8994 4.9215 5.1531 5.1580 8.4087 8.4580 8.8290 8.8997 9.3696 9.3798 10.4004 10.4240 k = 0.2209 0.1276 0.2985 ( 4066 PWs) bands (ev): -8.2696 -8.2691 -7.7237 -7.7235 0.3189 0.4854 0.5937 0.8630 1.5216 1.5722 1.6109 1.6414 1.9120 1.9439 2.2344 2.2386 3.3489 3.3577 3.4664 3.4705 3.8172 3.8176 3.8662 3.8741 3.9038 3.9171 4.3129 4.3466 4.4951 4.5358 4.6822 4.6949 4.8941 4.9107 5.1338 5.1398 8.4223 8.4672 8.8293 8.8883 9.3462 9.3490 10.4127 10.4326 k = 0.2326 0.1343 0.2985 ( 4068 PWs) bands (ev): -8.2546 -8.2541 -7.7103 -7.7101 0.2861 0.4459 0.5644 0.8202 1.5271 1.5622 1.6079 1.6504 1.9137 1.9410 2.2360 2.2389 3.3480 3.3573 3.4641 3.4688 3.8150 3.8167 3.8579 3.8657 3.8977 3.9123 4.2757 4.3129 4.4543 4.4949 4.6466 4.6594 4.8886 4.9007 5.1151 5.1223 8.4268 8.4673 8.8180 8.8656 9.3248 9.3289 10.4186 10.4347 k = 0.2442 0.1410 0.2985 ( 4060 PWs) bands (ev): -8.2394 -8.2389 -7.6967 -7.6965 0.2519 0.4030 0.5361 0.7760 1.5304 1.5525 1.6079 1.6595 1.9168 1.9394 2.2382 2.2397 3.3471 3.3569 3.4619 3.4673 3.8115 3.8143 3.8499 3.8577 3.8917 3.9073 4.2416 4.2822 4.4150 4.4562 4.6110 4.6240 4.8828 4.8910 5.0972 5.1053 8.4236 8.4599 8.7976 8.8355 9.3045 9.3141 10.4176 10.4302 k = 0.2558 0.1477 0.2985 ( 4058 PWs) bands (ev): -8.2240 -8.2235 -7.6831 -7.6829 0.2167 0.3578 0.5079 0.7308 1.5313 1.5433 1.6110 1.6686 1.9209 1.9389 2.2410 2.2411 3.3463 3.3566 3.4598 3.4660 3.8055 3.8093 3.8431 3.8513 3.8857 3.9023 4.2105 4.2543 4.3775 4.4197 4.5757 4.5887 4.8767 4.8815 5.0801 5.0890 8.4139 8.4464 8.7711 8.8011 9.2853 9.2989 10.4096 10.4194 k = 0.2674 0.1544 0.2985 ( 4060 PWs) bands (ev): -8.2085 -8.2080 -7.6693 -7.6691 0.1806 0.3114 0.4793 0.6850 1.5302 1.5349 1.6168 1.6776 1.9259 1.9396 2.2430 2.2443 3.3455 3.3564 3.4578 3.4647 3.7962 3.8007 3.8383 3.8474 3.8798 3.8974 4.1825 4.2290 4.3421 4.3854 4.5406 4.5536 4.8702 4.8722 5.0637 5.0733 8.3992 8.4283 8.7412 8.7651 9.2653 9.2813 10.3950 10.4027 k = 0.2791 0.1611 0.2985 ( 4052 PWs) bands (ev): -8.1930 -8.1925 -7.6556 -7.6554 0.1440 0.2645 0.4501 0.6388 1.5273 1.5279 1.6246 1.6863 1.9316 1.9413 2.2455 2.2482 3.3447 3.3562 3.4559 3.4636 3.7838 3.7887 3.8355 3.8460 3.8743 3.8928 4.1574 4.2062 4.3090 4.3535 4.5062 4.5190 4.8629 4.8633 5.0481 5.0582 8.3808 8.4069 8.7096 8.7288 9.2431 9.2606 10.3745 10.3807 k = 0.2907 0.1678 0.2985 ( 4056 PWs) bands (ev): -8.1776 -8.1772 -7.6419 -7.6417 0.1071 0.2176 0.4203 0.5927 1.5206 1.5250 1.6336 1.6948 1.9378 1.9439 2.2485 2.2526 3.3439 3.3560 3.4539 3.4625 3.7691 3.7743 3.8339 3.8459 3.8694 3.8886 4.1351 4.1854 4.2783 4.3239 4.4724 4.4849 4.8535 4.8561 5.0333 5.0438 8.3598 8.3833 8.6778 8.6935 9.2183 9.2365 10.3490 10.3540 k = 0.3023 0.1745 0.2985 ( 4056 PWs) bands (ev): -8.1624 -8.1619 -7.6285 -7.6283 0.0702 0.1712 0.3902 0.5470 1.5148 1.5220 1.6433 1.7030 1.9443 1.9471 2.2521 2.2574 3.3432 3.3559 3.4519 3.4614 3.7528 3.7586 3.8330 3.8461 3.8656 3.8851 4.1154 4.1663 4.2502 4.2965 4.4395 4.4516 4.8442 4.8485 5.0193 5.0300 8.3372 8.3585 8.6465 8.6595 9.1910 9.2092 10.3194 10.3236 k = 0.3140 0.1813 0.2985 ( 4064 PWs) bands (ev): -8.1475 -8.1470 -7.6152 -7.6150 0.0337 0.1256 0.3598 0.5020 1.5100 1.5191 1.6533 1.7107 1.9508 1.9510 2.2561 2.2626 3.3425 3.3559 3.4498 3.4602 3.7357 3.7422 3.8323 3.8455 3.8634 3.8822 4.0979 4.1482 4.2251 4.2715 4.4075 4.4191 4.8349 4.8406 5.0062 5.0169 8.3140 8.3333 8.6164 8.6273 9.1614 9.1793 10.2867 10.2903 k = 0.3256 0.1880 0.2985 ( 4056 PWs) bands (ev): -8.1328 -8.1324 -7.6023 -7.6021 -0.0022 0.0811 0.3295 0.4580 1.5061 1.5164 1.6634 1.7181 1.9549 1.9576 2.2607 2.2681 3.3420 3.3559 3.4477 3.4590 3.7183 3.7256 3.8318 3.8438 3.8634 3.8800 4.0823 4.1307 4.2033 4.2487 4.3767 4.3876 4.8256 4.8324 4.9938 5.0046 8.2908 8.3085 8.5876 8.5969 9.1300 9.1473 10.2519 10.2551 k = 0.3372 0.1947 0.2985 ( 4046 PWs) bands (ev): -8.1186 -8.1182 -7.5898 -7.5896 -0.0372 0.0381 0.2996 0.4152 1.5030 1.5141 1.6734 1.7251 1.9593 1.9641 2.2658 2.2740 3.3416 3.3561 3.4455 3.4576 3.7011 3.7093 3.8314 3.8410 3.8650 3.8785 4.0683 4.1132 4.1849 4.2280 4.3472 4.3572 4.8163 4.8240 4.9823 4.9929 8.2683 8.2845 8.5604 8.5684 9.0973 9.1138 10.2160 10.2188 k = 0.3488 0.2014 0.2985 ( 4040 PWs) bands (ev): -8.1050 -8.1045 -7.5778 -7.5776 -0.0710 -0.0033 0.2704 0.3741 1.5006 1.5121 1.6832 1.7316 1.9638 1.9703 2.2712 2.2801 3.3413 3.3562 3.4431 3.4559 3.6845 3.6937 3.8310 3.8380 3.8676 3.8776 4.0556 4.0955 4.1698 4.2095 4.3192 4.3282 4.8070 4.8154 4.9716 4.9819 8.2470 8.2618 8.5349 8.5419 9.0639 9.0795 10.1796 10.1821 k = 0.3605 0.2081 0.2985 ( 4044 PWs) bands (ev): -8.0919 -8.0915 -7.5663 -7.5661 -0.1034 -0.0427 0.2422 0.3348 1.4988 1.5104 1.6926 1.7376 1.9684 1.9761 2.2770 2.2862 3.3411 3.3564 3.4403 3.4539 3.6690 3.6789 3.8308 3.8351 3.8706 3.8770 4.0439 4.0777 4.1576 4.1929 4.2927 4.3006 4.7979 4.8067 4.9618 4.9717 8.2272 8.2408 8.5112 8.5173 9.0303 9.0450 10.1435 10.1458 k = 0.3721 0.2148 0.2985 ( 4040 PWs) bands (ev): -8.0795 -8.0791 -7.5554 -7.5552 -0.1340 -0.0799 0.2153 0.2976 1.4977 1.5090 1.7017 1.7430 1.9728 1.9814 2.2830 2.2924 3.3411 3.3566 3.4374 3.4514 3.6548 3.6653 3.8308 3.8326 3.8740 3.8767 4.0331 4.0599 4.1480 4.1783 4.2681 4.2748 4.7889 4.7979 4.9528 4.9622 8.2091 8.2215 8.4893 8.4947 8.9971 9.0107 10.1083 10.1104 k = 0.3837 0.2215 0.2985 ( 4040 PWs) bands (ev): -8.0679 -8.0675 -7.5452 -7.5450 -0.1626 -0.1147 0.1900 0.2626 1.4970 1.5078 1.7102 1.7480 1.9772 1.9863 2.2892 2.2985 3.3411 3.3568 3.4342 3.4484 3.6421 3.6530 3.8305 3.8313 3.8764 3.8774 4.0229 4.0423 4.1404 4.1654 4.2454 4.2510 4.7803 4.7892 4.9446 4.9534 8.1929 8.2042 8.4692 8.4740 8.9647 8.9773 10.0746 10.0765 k = 0.3953 0.2283 0.2985 ( 4040 PWs) bands (ev): -8.0571 -8.0568 -7.5357 -7.5356 -0.1891 -0.1470 0.1665 0.2301 1.4966 1.5068 1.7183 1.7523 1.9813 1.9905 2.2954 2.3044 3.3414 3.3569 3.4308 3.4451 3.6311 3.6421 3.8290 3.8321 3.8761 3.8810 4.0132 4.0252 4.1342 4.1539 4.2250 4.2295 4.7719 4.7807 4.9373 4.9454 8.1787 8.1890 8.4510 8.4553 8.9337 8.9452 10.0429 10.0446 k = 0.4070 0.2350 0.2985 ( 4048 PWs) bands (ev): -8.0473 -8.0470 -7.5271 -7.5270 -0.2132 -0.1766 0.1451 0.2003 1.4966 1.5060 1.7258 1.7561 1.9851 1.9942 2.3014 2.3100 3.3418 3.3570 3.4273 3.4413 3.6218 3.6326 3.8281 3.8334 3.8757 3.8847 4.0037 4.0087 4.1289 4.1436 4.2069 4.2106 4.7641 4.7724 4.9309 4.9382 8.1665 8.1757 8.4347 8.4384 8.9046 8.9149 10.0135 10.0150 k = 0.4186 0.2417 0.2985 ( 4056 PWs) bands (ev): -8.0384 -8.0382 -7.5193 -7.5193 -0.2346 -0.2032 0.1261 0.1733 1.4968 1.5053 1.7327 1.7593 1.9887 1.9974 2.3073 2.3152 3.3423 3.3569 3.4238 3.4372 3.6143 3.6246 3.8278 3.8351 3.8753 3.8885 3.9928 3.9945 4.1241 4.1342 4.1915 4.1947 4.7568 4.7645 4.9253 4.9318 8.1563 8.1644 8.4203 8.4235 8.8777 8.8869 9.9869 9.9881 k = 0.4302 0.2484 0.2985 ( 4048 PWs) bands (ev): -8.0306 -8.0304 -7.5125 -7.5124 -0.2533 -0.2269 0.1095 0.1493 1.4972 1.5047 1.7390 1.7618 1.9920 1.9999 2.3128 2.3198 3.3431 3.3567 3.4205 3.4330 3.6085 3.6179 3.8282 3.8371 3.8751 3.8925 3.9777 3.9855 4.1195 4.1256 4.1791 4.1819 4.7502 4.7572 4.9205 4.9262 8.1479 8.1550 8.4077 8.4105 8.8536 8.8615 9.9632 9.9643 k = 0.4419 0.2551 0.2985 ( 4044 PWs) bands (ev): -8.0239 -8.0237 -7.5066 -7.5066 -0.2691 -0.2474 0.0957 0.1283 1.4978 1.5041 1.7447 1.7637 1.9950 2.0019 2.3178 2.3239 3.3440 3.3563 3.4176 3.4289 3.6042 3.6125 3.8290 3.8391 3.8754 3.8967 3.9636 3.9766 4.1149 4.1177 4.1695 4.1721 4.7445 4.7506 4.9166 4.9214 8.1413 8.1472 8.3971 8.3995 8.8325 8.8392 9.9428 9.9437 k = 0.4535 0.2618 0.2985 ( 4036 PWs) bands (ev): -8.0183 -8.0181 -7.5018 -7.5017 -0.2818 -0.2647 0.0847 0.1104 1.4984 1.5035 1.7497 1.7649 1.9976 2.0033 2.3222 2.3272 3.3451 3.3556 3.4153 3.4249 3.6012 3.6081 3.8304 3.8407 3.8766 3.9010 3.9507 3.9677 4.1102 4.1108 4.1628 4.1651 4.7398 4.7448 4.9135 4.9174 8.1363 8.1411 8.3885 8.3903 8.8149 8.8202 9.9258 9.9266 k = 0.4651 0.2685 0.2985 ( 4044 PWs) bands (ev): -8.0139 -8.0138 -7.4980 -7.4979 -0.2914 -0.2786 0.0767 0.0958 1.4991 1.5029 1.7540 1.7654 1.9998 2.0042 2.3258 2.3297 3.3463 3.3546 3.4136 3.4212 3.5992 3.6046 3.8321 3.8415 3.8792 3.9047 3.9396 3.9590 4.1052 4.1057 4.1583 4.1601 4.7361 4.7400 4.9112 4.9141 8.1327 8.1363 8.3818 8.3832 8.8009 8.8050 9.9125 9.9131 k = 0.4767 0.2752 0.2985 ( 4040 PWs) bands (ev): -8.0108 -8.0107 -7.4952 -7.4952 -0.2977 -0.2892 0.0718 0.0844 1.4998 1.5024 1.7577 1.7653 2.0016 2.0046 2.3287 2.3313 3.3477 3.3535 3.4128 3.4180 3.5983 3.6019 3.8341 3.8413 3.8836 3.9062 3.9324 3.9506 4.1012 4.1020 4.1557 4.1570 4.7336 4.7363 4.9097 4.9117 8.1304 8.1329 8.3771 8.3780 8.7910 8.7937 9.9029 9.9033 k = 0.4884 0.2820 0.2985 ( 4030 PWs) bands (ev): -8.0088 -8.0088 -7.4935 -7.4935 -0.3007 -0.2965 0.0700 0.0763 1.5005 1.5018 1.7606 1.7644 2.0030 2.0046 2.3308 2.3321 3.3492 3.3522 3.4129 3.4156 3.5982 3.6001 3.8363 3.8401 3.8896 3.9030 3.9317 3.9428 4.0990 4.0995 4.1544 4.1551 4.7324 4.7337 4.9090 4.9100 8.1294 8.1306 8.3743 8.3748 8.7853 8.7866 9.8972 9.8974 k = 0.5000 0.2887 0.2985 ( 4028 PWs) bands (ev): -8.0082 -8.0082 -7.4930 -7.4930 -0.3003 -0.3003 0.0715 0.0715 1.5011 1.5011 1.7629 1.7629 2.0040 2.0040 2.3319 2.3319 3.3507 3.3507 3.4138 3.4138 3.5988 3.5988 3.8384 3.8384 3.8965 3.8965 3.9361 3.9361 4.0984 4.0984 4.1543 4.1543 4.7324 4.7324 4.9091 4.9091 8.1294 8.1294 8.3735 8.3735 8.7838 8.7838 9.8953 9.8953 k = 0.5000 0.2887 0.2985 ( 4028 PWs) bands (ev): -8.0082 -8.0082 -7.4930 -7.4930 -0.3003 -0.3003 0.0715 0.0715 1.5011 1.5011 1.7629 1.7629 2.0040 2.0040 2.3319 2.3319 3.3507 3.3507 3.4138 3.4138 3.5988 3.5988 3.8384 3.8384 3.8965 3.8965 3.9361 3.9361 4.0984 4.0984 4.1543 4.1543 4.7324 4.7324 4.9091 4.9091 8.1294 8.1294 8.3735 8.3735 8.7838 8.7838 9.8953 9.8953 k = 0.4933 0.3002 0.2985 ( 4024 PWs) bands (ev): -8.0081 -8.0079 -7.4929 -7.4927 -0.3047 -0.2943 0.0682 0.0762 1.4882 1.5104 1.7406 1.7837 1.9883 2.0188 2.3267 2.3356 3.3480 3.3527 3.4106 3.4175 3.5975 3.5998 3.8327 3.8434 3.8937 3.8968 3.9274 3.9467 4.0945 4.1001 4.1480 4.1609 4.7313 4.7333 4.9066 4.9086 8.1321 8.1346 8.3791 8.3830 8.7834 8.7852 9.8987 9.8997 k = 0.4867 0.3118 0.2985 ( 4036 PWs) bands (ev): -8.0076 -8.0073 -7.4924 -7.4922 -0.3077 -0.2868 0.0661 0.0821 1.4716 1.5160 1.7169 1.8029 1.9719 2.0324 2.3202 2.3377 3.3446 3.3535 3.4076 3.4217 3.5962 3.6004 3.8262 3.8475 3.8886 3.8940 3.9218 3.9579 4.0879 4.0999 4.1424 4.1676 4.7300 4.7340 4.9011 4.9051 8.1426 8.1473 8.3999 8.4071 8.7841 8.7876 9.9098 9.9118 k = 0.4800 0.3233 0.2985 ( 4040 PWs) bands (ev): -8.0067 -8.0062 -7.4917 -7.4913 -0.3093 -0.2778 0.0653 0.0893 1.4513 1.5179 1.6921 1.8202 1.9553 2.0447 2.3127 2.3383 3.3408 3.3535 3.4048 3.4263 3.5950 3.6004 3.8190 3.8508 3.8813 3.8890 3.9194 3.9691 4.0787 4.0982 4.1381 4.1743 4.7284 4.7344 4.8929 4.8987 8.1607 8.1669 8.4355 8.4453 8.7858 8.7911 9.9287 9.9318 k = 0.4733 0.3349 0.2985 ( 4032 PWs) bands (ev): -8.0055 -8.0048 -7.4906 -7.4900 -0.3096 -0.2672 0.0656 0.0978 1.4275 1.5160 1.6661 1.8351 1.9390 2.0556 2.3042 2.3375 3.3368 3.3526 3.4017 3.4311 3.5944 3.5999 3.8110 3.8528 3.8728 3.8833 3.9188 3.9795 4.0670 4.0953 4.1355 4.1813 4.7264 4.7344 4.8823 4.8898 8.1857 8.1929 8.4855 8.4969 8.7888 8.7959 9.9556 9.9597 k = 0.4667 0.3464 0.2985 ( 4040 PWs) bands (ev): -8.0040 -8.0031 -7.4892 -7.4885 -0.3085 -0.2550 0.0671 0.1075 1.4000 1.5101 1.6391 1.8471 1.9240 2.0649 2.2953 2.3353 3.3326 3.3509 3.3979 3.4358 3.5943 3.5986 3.8021 3.8515 3.8661 3.8772 3.9188 3.9885 4.0535 4.0912 4.1347 4.1887 4.7239 4.7339 4.8695 4.8786 8.2167 8.2243 8.5488 8.5608 8.7934 8.8023 9.9905 9.9956 k = 0.4600 0.3580 0.2985 ( 4044 PWs) bands (ev): -8.0020 -8.0010 -7.4875 -7.4867 -0.3063 -0.2413 0.0696 0.1185 1.3691 1.5004 1.6110 1.8541 1.9121 2.0727 2.2864 2.3319 3.3286 3.3488 3.3931 3.4403 3.5947 3.5973 3.7927 3.8445 3.8639 3.8713 3.9192 3.9950 4.0391 4.0862 4.1364 4.1969 4.7209 4.7328 4.8551 4.8655 8.2524 8.2605 8.6237 8.6349 8.8008 8.8112 10.0336 10.0396 k = 0.4533 0.3695 0.2985 ( 4048 PWs) bands (ev): -7.9998 -7.9986 -7.4855 -7.4846 -0.3030 -0.2261 0.0731 0.1306 1.3349 1.4867 1.5818 1.8534 1.9064 2.0790 2.2777 2.3275 3.3246 3.3464 3.3871 3.4442 3.5934 3.5983 3.7828 3.8347 3.8628 3.8668 3.9196 3.9977 4.0254 4.0805 4.1408 4.2060 4.7172 4.7310 4.8394 4.8509 8.2916 8.3005 8.7050 8.7122 8.8165 8.8271 10.0850 10.0918 k = 0.4467 0.3811 0.2985 ( 4042 PWs) bands (ev): -7.9973 -7.9960 -7.4833 -7.4822 -0.2986 -0.2093 0.0774 0.1438 1.2977 1.4694 1.5514 1.8444 1.9073 2.0841 2.2697 2.3222 3.3209 3.3437 3.3799 3.4470 3.5911 3.6015 3.7729 3.8243 3.8584 3.8662 3.9200 3.9938 4.0154 4.0741 4.1482 4.2162 4.7128 4.7285 4.8229 4.8352 8.3330 8.3434 8.7653 8.7756 8.8597 8.8734 10.1446 10.1520 k = 0.4400 0.3926 0.2985 ( 4046 PWs) bands (ev): -7.9946 -7.9931 -7.4808 -7.4797 -0.2934 -0.1911 0.0826 0.1579 1.2579 1.4488 1.5197 1.8304 1.9114 2.0881 2.2627 2.3164 3.3174 3.3410 3.3715 3.4484 3.5889 3.6061 3.7632 3.8138 3.8531 3.8664 3.9203 3.9829 4.0096 4.0670 4.1586 4.2276 4.7075 4.7250 4.8059 4.8187 8.3754 8.3878 8.7867 8.8060 8.9483 8.9666 10.2122 10.2199 k = 0.4333 0.4041 0.2985 ( 4036 PWs) bands (ev): -7.9916 -7.9900 -7.4782 -7.4769 -0.2874 -0.1714 0.0884 0.1729 1.2158 1.4253 1.4868 1.8139 1.9161 2.0915 2.2566 2.3103 3.3141 3.3382 3.3622 3.4480 3.5875 3.6119 3.7540 3.8036 3.8480 3.8665 3.9203 3.9698 4.0046 4.0595 4.1718 4.2401 4.7015 4.7206 4.7889 4.8019 8.4178 8.4329 8.7972 8.8210 9.0602 9.0804 10.2874 10.2950 k = 0.4267 0.4157 0.2985 ( 4040 PWs) bands (ev): -7.9885 -7.9867 -7.4754 -7.4740 -0.2809 -0.1504 0.0947 0.1886 1.1720 1.3994 1.4527 1.7959 1.9206 2.0947 2.2515 2.3041 3.3109 3.3352 3.3525 3.4455 3.5872 3.6186 3.7456 3.7936 3.8431 3.8663 3.9198 3.9572 3.9984 4.0514 4.1871 4.2539 4.6945 4.7152 4.7721 4.7849 8.4592 8.4775 8.8050 8.8329 9.1823 9.2044 10.3696 10.3761 k = 0.4200 0.4272 0.2985 ( 4044 PWs) bands (ev): -7.9852 -7.9833 -7.4725 -7.4710 -0.2738 -0.1281 0.1014 0.2047 1.1270 1.3717 1.4176 1.7766 1.9244 2.0980 2.2472 2.2980 3.3077 3.3315 3.3432 3.4411 3.5883 3.6263 3.7379 3.7839 3.8384 3.8657 3.9181 3.9462 3.9911 4.0431 4.2043 4.2687 4.6867 4.7087 4.7560 4.7680 8.4987 8.5207 8.8119 8.8441 9.3106 9.3349 10.4576 10.4612 k = 0.4133 0.4388 0.2985 ( 4040 PWs) bands (ev): -7.9819 -7.9798 -7.4695 -7.4679 -0.2665 -0.1046 0.1083 0.2210 1.0813 1.3428 1.3817 1.7562 1.9278 2.1017 2.2434 2.2924 3.3042 3.3260 3.3362 3.4350 3.5910 3.6347 3.7311 3.7747 3.8340 3.8649 3.9143 3.9381 3.9832 4.0345 4.2230 4.2846 4.6778 4.7009 4.7407 4.7515 8.5357 8.5618 8.8185 8.8555 9.4425 9.4691 10.5466 10.5499 k = 0.4067 0.4503 0.2985 ( 4040 PWs) bands (ev): -7.9785 -7.9762 -7.4665 -7.4648 -0.2591 -0.0800 0.1154 0.2373 1.0355 1.3130 1.3457 1.7352 1.9308 2.1059 2.2397 2.2873 3.2997 3.3189 3.3320 3.4277 3.5950 3.6438 3.7251 3.7659 3.8297 3.8637 3.9083 3.9330 3.9750 4.0258 4.2428 4.3015 4.6680 4.6918 4.7266 4.7356 8.5694 8.6001 8.8248 8.8670 9.5757 9.6043 10.6266 10.6434 k = 0.4000 0.4619 0.2985 ( 4024 PWs) bands (ev): -7.9751 -7.9727 -7.4635 -7.4617 -0.2517 -0.0545 0.1223 0.2530 0.9903 1.2828 1.3102 1.7138 1.9335 2.1107 2.2360 2.2831 3.2934 3.3129 3.3291 3.4198 3.6001 3.6534 3.7199 3.7576 3.8256 3.8623 3.9013 3.9295 3.9673 4.0172 4.2635 4.3192 4.6571 4.6813 4.7138 4.7206 8.5995 8.6353 8.8310 8.8788 9.7070 9.7370 10.6914 10.7334 k = 0.3933 0.4734 0.2985 ( 4036 PWs) bands (ev): -7.9717 -7.9693 -7.4605 -7.4587 -0.2446 -0.0284 0.1290 0.2677 0.9465 1.2521 1.2764 1.6925 1.9359 2.1160 2.2319 2.2797 3.2853 3.3088 3.3266 3.4118 3.6059 3.6632 3.7153 3.7496 3.8214 3.8605 3.8942 3.9257 3.9606 4.0086 4.2850 4.3377 4.6449 4.6694 4.7021 4.7067 8.6257 8.6667 8.8371 8.8907 9.8329 9.8628 10.7328 10.8102 k = 0.3867 0.4850 0.2985 ( 4044 PWs) bands (ev): -7.9685 -7.9660 -7.4577 -7.4558 -0.2379 -0.0017 0.1353 0.2809 0.9048 1.2209 1.2453 1.6718 1.9383 2.1218 2.2274 2.2772 3.2765 3.3059 3.3244 3.4042 3.6121 3.6733 3.7113 3.7422 3.8171 3.8586 3.8880 3.9209 3.9555 4.0004 4.3070 4.3567 4.6316 4.6562 4.6912 4.6946 8.6479 8.6941 8.8432 8.9025 9.9486 9.9762 10.7545 10.8629 k = 0.3800 0.4965 0.2985 ( 4040 PWs) bands (ev): -7.9654 -7.9628 -7.4550 -7.4530 -0.2318 0.0251 0.1411 0.2919 0.8661 1.1896 1.2179 1.6523 1.9405 2.1280 2.2226 2.2756 3.2680 3.3036 3.3224 3.3974 3.6185 3.6834 3.7080 3.7354 3.8125 3.8566 3.8830 3.9147 3.9523 3.9928 4.3296 4.3762 4.6169 4.6421 4.6810 4.6843 8.6661 8.7172 8.8494 8.9138 10.0488 10.0715 10.7705 10.9008 k = 0.3733 0.5081 0.2985 ( 4040 PWs) bands (ev): -7.9626 -7.9599 -7.4525 -7.4505 -0.2264 0.0518 0.1462 0.3001 0.8314 1.1595 1.1940 1.6344 1.9426 2.1344 2.2174 2.2745 3.2600 3.3016 3.3206 3.3915 3.6250 3.6929 3.7057 3.7291 3.8076 3.8545 3.8789 3.9077 3.9504 3.9858 4.3525 4.3961 4.6011 4.6273 4.6718 4.6754 8.6807 8.7358 8.8557 8.9244 10.1283 10.1440 10.7929 10.9444 k = 0.3667 0.5196 0.2985 ( 4032 PWs) bands (ev): -7.9600 -7.9573 -7.4502 -7.4481 -0.2218 0.0777 0.1506 0.3049 0.8014 1.1317 1.1736 1.6185 1.9446 2.1410 2.2120 2.2739 3.2529 3.2998 3.3192 3.3867 3.6312 3.6986 3.7075 3.7238 3.8023 3.8526 3.8759 3.9006 3.9493 3.9798 4.3756 4.4160 4.5842 4.6120 4.6637 4.6676 8.6920 8.7500 8.8618 8.9339 10.1848 10.1933 10.8259 11.0012 k = 0.3600 0.5312 0.2985 ( 4030 PWs) bands (ev): -7.9578 -7.9550 -7.4483 -7.4462 -0.2182 0.1020 0.1542 0.3060 0.7768 1.1075 1.1568 1.6051 1.9463 2.1476 2.2065 2.2737 3.2468 3.2981 3.3181 3.3828 3.6369 3.6982 3.7138 3.7209 3.7964 3.8509 3.8739 3.8938 3.9486 3.9747 4.3987 4.4357 4.5662 4.5965 4.6570 4.6608 8.7002 8.7603 8.8676 8.9418 10.2204 10.2230 10.8667 11.0668 k = 0.3533 0.5427 0.2985 ( 4026 PWs) bands (ev): -7.9560 -7.9532 -7.4467 -7.4445 -0.2155 0.1238 0.1570 0.3038 0.7580 1.0877 1.1436 1.5943 1.9477 2.1541 2.2010 2.2736 3.2420 3.2966 3.3172 3.3799 3.6418 3.6968 3.7131 3.7268 3.7901 3.8497 3.8729 3.8878 3.9480 3.9708 4.4217 4.4547 4.5475 4.5811 4.6514 4.6551 8.7060 8.7671 8.8727 8.9481 10.2387 10.2404 10.9080 11.1320 k = 0.3467 0.5543 0.2985 ( 4022 PWs) bands (ev): -7.9547 -7.9518 -7.4455 -7.4433 -0.2137 0.1412 0.1593 0.2996 0.7450 1.0731 1.1342 1.5866 1.9488 2.1600 2.1959 2.2737 3.2385 3.2953 3.3166 3.3779 3.6456 3.6957 3.7104 3.7349 3.7838 3.8488 3.8728 3.8827 3.9474 3.9681 4.4443 4.4721 4.5281 4.5667 4.6473 4.6508 8.7096 8.7712 8.8765 8.9525 10.2462 10.2501 10.9425 11.1871 k = 0.3400 0.5658 0.2985 ( 4020 PWs) bands (ev): -7.9538 -7.9509 -7.4447 -7.4425 -0.2128 0.1517 0.1618 0.2955 0.7374 1.0643 1.1285 1.5819 1.9494 2.1646 2.1917 2.2738 3.2363 3.2945 3.3163 3.3768 3.6482 3.6949 3.7085 3.7416 3.7785 3.8483 3.8736 3.8786 3.9470 3.9666 4.4663 4.4858 4.5081 4.5551 4.6446 4.6479 8.7114 8.7732 8.8789 8.9551 10.2491 10.2540 10.9646 11.2237 k = 0.3333 0.5774 0.2985 ( 4020 PWs) bands (ev): -7.9535 -7.9506 -7.4445 -7.4423 -0.2125 0.1546 0.1634 0.2937 0.7350 1.0613 1.1266 1.5803 1.9497 2.1665 2.1900 2.2739 3.2356 3.2942 3.3162 3.3764 3.6490 3.6947 3.7078 3.7443 3.7762 3.8481 3.8751 3.8760 3.9468 3.9661 4.4854 4.4898 4.4914 4.5502 4.6436 4.6468 8.7120 8.7738 8.8797 8.9559 10.2497 10.2550 10.9719 11.2325 k = 0.3333 0.5774 0.2985 ( 4020 PWs) bands (ev): -7.9535 -7.9506 -7.4445 -7.4423 -0.2125 0.1546 0.1634 0.2937 0.7350 1.0613 1.1266 1.5803 1.9497 2.1665 2.1900 2.2739 3.2356 3.2942 3.3162 3.3764 3.6490 3.6947 3.7078 3.7443 3.7762 3.8481 3.8751 3.8760 3.9468 3.9661 4.4854 4.4898 4.4914 4.5502 4.6436 4.6468 8.7120 8.7738 8.8797 8.9559 10.2497 10.2550 10.9719 11.2325 k = 0.3265 0.5656 0.2985 ( 4020 PWs) bands (ev): -7.9538 -7.9509 -7.4448 -7.4426 -0.2127 0.1517 0.1620 0.2955 0.7375 1.0643 1.1285 1.5819 1.9494 2.1645 2.1918 2.2738 3.2364 3.2945 3.3163 3.3768 3.6481 3.6949 3.7084 3.7415 3.7785 3.8483 3.8737 3.8786 3.9470 3.9665 4.4664 4.4859 4.5079 4.5547 4.6448 4.6481 8.7115 8.7734 8.8789 8.9551 10.2494 10.2543 10.9649 11.2232 k = 0.3197 0.5538 0.2985 ( 4022 PWs) bands (ev): -7.9548 -7.9520 -7.4456 -7.4435 -0.2132 0.1418 0.1605 0.2998 0.7448 1.0728 1.1341 1.5866 1.9486 2.1597 2.1959 2.2735 3.2388 3.2954 3.3166 3.3781 3.6456 3.6956 3.7101 3.7353 3.7839 3.8488 3.8732 3.8825 3.9479 3.9678 4.4454 4.4732 4.5260 4.5640 4.6484 4.6527 8.7104 8.7724 8.8768 8.9532 10.2486 10.2527 10.9461 11.1899 k = 0.3129 0.5420 0.2985 ( 4024 PWs) bands (ev): -7.9566 -7.9537 -7.4472 -7.4450 -0.2137 0.1271 0.1598 0.3048 0.7570 1.0860 1.1433 1.5943 1.9472 2.1534 2.2008 2.2730 3.2428 3.2967 3.3171 3.3804 3.6418 3.6966 3.7113 3.7292 3.7900 3.8496 3.8739 3.8875 3.9493 3.9700 4.4245 4.4579 4.5416 4.5734 4.6549 4.6609 8.7088 8.7713 8.8736 8.9504 10.2476 10.2501 10.9188 11.1441 k = 0.3061 0.5302 0.2985 ( 4028 PWs) bands (ev): -7.9591 -7.9562 -7.4494 -7.4472 -0.2138 0.1104 0.1596 0.3092 0.7738 1.1032 1.1557 1.6046 1.9452 2.1464 2.2058 2.2722 3.2486 3.2982 3.3177 3.3838 3.6369 3.6975 3.7089 3.7275 3.7959 3.8508 3.8758 3.8934 3.9513 3.9731 4.4039 4.4416 4.5542 4.5811 4.6646 4.6727 8.7071 8.7702 8.8698 8.9473 10.2457 10.2464 10.8858 11.0902 k = 0.2993 0.5184 0.2985 ( 4028 PWs) bands (ev): -7.9624 -7.9596 -7.4522 -7.4502 -0.2134 0.0937 0.1600 0.3125 0.7948 1.1233 1.1711 1.6173 1.9426 2.1389 2.2105 2.2710 3.2560 3.2999 3.3187 3.3887 3.6313 3.6960 3.7048 3.7311 3.8011 3.8526 3.8790 3.9000 3.9537 3.9773 4.3839 4.4254 4.5640 4.5874 4.6774 4.6873 8.7053 8.7693 8.8661 8.9445 10.2402 10.2432 10.8494 11.0312 k = 0.2925 0.5067 0.2985 ( 4024 PWs) bands (ev): -7.9665 -7.9638 -7.4558 -7.4538 -0.2120 0.0779 0.1613 0.3150 0.8194 1.1455 1.1894 1.6321 1.9393 2.1310 2.2148 2.2694 3.2651 3.3015 3.3199 3.3952 3.6252 3.6887 3.7053 3.7373 3.8056 3.8549 3.8833 3.9071 3.9567 3.9828 4.3647 4.4096 4.5715 4.5927 4.6927 4.7038 8.7038 8.7687 8.8629 8.9424 10.2317 10.2389 10.8111 10.9690 k = 0.2857 0.4949 0.2985 ( 4024 PWs) bands (ev): -7.9714 -7.9688 -7.4602 -7.4582 -0.2094 0.0639 0.1636 0.3170 0.8472 1.1689 1.2102 1.6487 1.9354 2.1228 2.2185 2.2674 3.2757 3.3030 3.3213 3.4036 3.6188 3.6794 3.7081 3.7449 3.8091 3.8578 3.8887 3.9141 3.9603 3.9894 4.3467 4.3948 4.5775 4.5975 4.7097 4.7212 8.7024 8.7682 8.8611 8.9415 10.2198 10.2325 10.7719 10.9049 k = 0.2789 0.4831 0.2985 ( 4028 PWs) bands (ev): -7.9772 -7.9747 -7.4653 -7.4634 -0.2054 0.0523 0.1672 0.3192 0.8772 1.1929 1.2332 1.6667 1.9309 2.1142 2.2215 2.2649 3.2873 3.3049 3.3227 3.4139 3.6123 3.6697 3.7116 3.7537 3.8117 3.8611 3.8952 3.9207 3.9651 3.9971 4.3300 4.3811 4.5828 4.6024 4.7277 4.7390 8.7015 8.7678 8.8612 8.9422 10.2041 10.2234 10.7323 10.8399 k = 0.2721 0.4713 0.2985 ( 4032 PWs) bands (ev): -7.9839 -7.9815 -7.4712 -7.4693 -0.1997 0.0433 0.1722 0.3222 0.9091 1.2171 1.2579 1.6857 1.9257 2.1054 2.2238 2.2620 3.2968 3.3102 3.3242 3.4259 3.6059 3.6602 3.7158 3.7635 3.8138 3.8648 3.9023 3.9266 3.9715 4.0060 4.3151 4.3689 4.5880 4.6077 4.7461 4.7570 8.7009 8.7673 8.8637 8.9449 10.1845 10.2114 10.6926 10.7745 k = 0.2653 0.4595 0.2985 ( 4040 PWs) bands (ev): -7.9915 -7.9891 -7.4778 -7.4760 -0.1921 0.0373 0.1788 0.3265 0.9421 1.2412 1.2838 1.7054 1.9198 2.0963 2.2252 2.2588 3.3004 3.3218 3.3268 3.4395 3.6001 3.6512 3.7205 3.7742 3.8153 3.8686 3.9095 3.9321 3.9798 4.0158 4.3021 4.3584 4.5933 4.6134 4.7645 4.7748 8.7008 8.7667 8.8690 8.9497 10.1609 10.1964 10.6525 10.7092 k = 0.2585 0.4477 0.2985 ( 4038 PWs) bands (ev): -7.9999 -7.9976 -7.4851 -7.4834 -0.1824 0.0344 0.1871 0.3326 0.9759 1.2651 1.3102 1.7256 1.9133 2.0871 2.2256 2.2554 3.3016 3.3261 3.3405 3.4542 3.5952 3.6430 3.7258 3.7860 3.8166 3.8723 3.9159 3.9384 3.9898 4.0266 4.2914 4.3498 4.5992 4.6199 4.7828 4.7922 8.7014 8.7663 8.8771 8.9570 10.1338 10.1784 10.6115 10.6443 k = 0.2517 0.4360 0.2985 ( 4028 PWs) bands (ev): -8.0091 -8.0070 -7.4933 -7.4916 -0.1706 0.0347 0.1971 0.3408 1.0099 1.2886 1.3367 1.7457 1.9061 2.0777 2.2250 2.2519 3.3023 3.3276 3.3589 3.4693 3.5919 3.6358 3.7317 3.7985 3.8180 3.8758 3.9202 3.9471 4.0013 4.0384 4.2833 4.3435 4.6057 4.6272 4.8007 4.8092 8.7026 8.7662 8.8880 8.9665 10.1037 10.1576 10.5682 10.5811 k = 0.2449 0.4242 0.2985 ( 4024 PWs) bands (ev): -8.0192 -8.0171 -7.5021 -7.5006 -0.1566 0.0383 0.2089 0.3514 1.0438 1.3117 1.3627 1.7654 1.8983 2.0682 2.2232 2.2486 3.3029 3.3289 3.3784 3.4833 3.5910 3.6303 3.7382 3.8114 3.8195 3.8787 3.9227 3.9581 4.0141 4.0513 4.2781 4.3395 4.6131 4.6354 4.8180 4.8257 8.7046 8.7667 8.9014 8.9784 10.0712 10.1343 10.5125 10.5295 k = 0.2381 0.4124 0.2985 ( 4032 PWs) bands (ev): -8.0300 -8.0281 -7.5116 -7.5102 -0.1403 0.0452 0.2224 0.3646 1.0774 1.3343 1.3878 1.7845 1.8898 2.0587 2.2202 2.2456 3.3036 3.3301 3.3984 3.4947 3.5934 3.6272 3.7452 3.8207 3.8247 3.8809 3.9247 3.9710 4.0279 4.0654 4.2759 4.3379 4.6214 4.6446 4.8347 4.8417 8.7074 8.7680 8.9170 8.9925 10.0370 10.1089 10.4494 10.4844 k = 0.2313 0.4006 0.2985 ( 4034 PWs) bands (ev): -8.0416 -8.0398 -7.5218 -7.5205 -0.1218 0.0555 0.2377 0.3804 1.1104 1.3562 1.4117 1.8027 1.8807 2.0493 2.2163 2.2431 3.3045 3.3314 3.4180 3.5021 3.5991 3.6284 3.7528 3.8227 3.8369 3.8824 3.9277 3.9853 4.0427 4.0808 4.2770 4.3390 4.6308 4.6548 4.8508 4.8572 8.7110 8.7704 8.9345 9.0085 10.0016 10.0816 10.3864 10.4386 k = 0.2245 0.3888 0.2985 ( 4030 PWs) bands (ev): -8.0539 -8.0522 -7.5326 -7.5314 -0.1011 0.0691 0.2546 0.3990 1.1426 1.3773 1.4341 1.8194 1.8710 2.0400 2.2116 2.2408 3.3057 3.3328 3.4363 3.5055 3.6062 3.6366 3.7609 3.8249 3.8475 3.8830 3.9332 4.0007 4.0587 4.0979 4.2815 4.3428 4.6412 4.6662 4.8661 4.8723 8.7156 8.7739 8.9535 9.0261 9.9654 10.0526 10.3241 10.3918 k = 0.2177 0.3770 0.2985 ( 4018 PWs) bands (ev): -8.0669 -8.0653 -7.5440 -7.5429 -0.0783 0.0859 0.2730 0.4204 1.1739 1.3976 1.4549 1.8342 1.8610 2.0310 2.2066 2.2387 3.3072 3.3343 3.4521 3.5058 3.6141 3.6516 3.7696 3.8274 3.8552 3.8828 3.9426 4.0170 4.0761 4.1167 4.2893 4.3492 4.6529 4.6787 4.8806 4.8870 8.7211 8.7786 8.9738 9.0451 9.9287 10.0219 10.2630 10.3442 k = 0.2109 0.3653 0.2985 ( 4026 PWs) bands (ev): -8.0805 -8.0789 -7.5560 -7.5549 -0.0535 0.1059 0.2928 0.4445 1.2041 1.4169 1.4739 1.8428 1.8547 2.0223 2.2017 2.2368 3.3089 3.3358 3.4642 3.5042 3.6247 3.6706 3.7789 3.8302 3.8596 3.8818 3.9564 4.0341 4.0949 4.1375 4.3002 4.3584 4.6657 4.6924 4.8945 4.9014 8.7273 8.7844 8.9949 9.0650 9.8917 9.9891 10.2042 10.2962 k = 0.2041 0.3535 0.2985 ( 4026 PWs) bands (ev): -8.0946 -8.0932 -7.5684 -7.5674 -0.0268 0.1289 0.3139 0.4712 1.2332 1.4354 1.4909 1.8345 1.8627 2.0140 2.1972 2.2351 3.3110 3.3374 3.4721 3.5017 3.6392 3.6912 3.7886 3.8333 3.8611 3.8807 3.9742 4.0520 4.1156 4.1602 4.3143 4.3702 4.6797 4.7071 4.9079 4.9155 8.7340 8.7912 9.0163 9.0854 9.8543 9.9535 10.1487 10.2485 k = 0.1973 0.3417 0.2985 ( 4034 PWs) bands (ev): -8.1092 -8.1078 -7.5813 -7.5804 0.0014 0.1548 0.3360 0.5004 1.2610 1.4529 1.5060 1.8221 1.8722 2.0061 2.1934 2.2335 3.3133 3.3391 3.4762 3.4989 3.6575 3.7119 3.7986 3.8366 3.8606 3.8799 3.9952 4.0707 4.1386 4.1849 4.3314 4.3846 4.6949 4.7229 4.9208 4.9294 8.7411 8.7988 9.0376 9.1057 9.8165 9.9141 10.0981 10.2016 k = 0.1905 0.3299 0.2985 ( 4026 PWs) bands (ev): -8.1242 -8.1229 -7.5945 -7.5937 0.0311 0.1835 0.3589 0.5319 1.2876 1.4695 1.5192 1.8085 1.8802 1.9985 2.1905 2.2322 3.3159 3.3410 3.4775 3.4961 3.6784 3.7316 3.8089 3.8402 3.8589 3.8797 4.0187 4.0905 4.1643 4.2117 4.3513 4.4017 4.7112 4.7396 4.9336 4.9432 8.7481 8.8068 9.0582 9.1254 9.7781 9.8701 10.0540 10.1562 k = 0.1837 0.3181 0.2985 ( 4030 PWs) bands (ev): -8.1395 -8.1384 -7.6081 -7.6073 0.0620 0.2146 0.3826 0.5654 1.3130 1.4852 1.5305 1.7942 1.8866 1.9913 2.1886 2.2310 3.3187 3.3428 3.4771 3.4933 3.7008 3.7497 3.8186 3.8441 3.8567 3.8804 4.0440 4.1114 4.1929 4.2404 4.3738 4.4212 4.7286 4.7571 4.9463 4.9569 8.7545 8.8150 9.0774 9.1438 9.7388 9.8221 10.0168 10.1133 k = 0.1769 0.3063 0.2985 ( 4034 PWs) bands (ev): -8.1551 -8.1541 -7.6219 -7.6212 0.0938 0.2481 0.4067 0.6008 1.3370 1.5001 1.5401 1.7791 1.8916 1.9843 2.1879 2.2301 3.3217 3.3447 3.4757 3.4905 3.7235 3.7658 3.8267 3.8480 3.8555 3.8824 4.0711 4.1337 4.2244 4.2710 4.3989 4.4431 4.7468 4.7751 4.9593 4.9708 8.7594 8.8225 9.0943 9.1603 9.6985 9.7720 9.9860 10.0734 k = 0.1701 0.2946 0.2985 ( 4038 PWs) bands (ev): -8.1709 -8.1699 -7.6359 -7.6353 0.1263 0.2835 0.4311 0.6377 1.3596 1.5143 1.5482 1.7636 1.8953 1.9778 2.1882 2.2295 3.3248 3.3465 3.4740 3.4877 3.7455 3.7798 3.8321 3.8495 3.8591 3.8857 4.0998 4.1576 4.2588 4.3034 4.4264 4.4673 4.7656 4.7932 4.9729 4.9851 8.7620 8.8287 9.1079 9.1740 9.6573 9.7226 9.9606 10.0374 k = 0.1633 0.2828 0.2985 ( 4030 PWs) bands (ev): -8.1868 -8.1859 -7.6500 -7.6495 0.1593 0.3206 0.4556 0.6758 1.3807 1.5278 1.5551 1.7477 1.8982 1.9717 2.1896 2.2292 3.3279 3.3484 3.4724 3.4853 3.7662 3.7917 3.8351 3.8493 3.8668 3.8901 4.1301 4.1833 4.2959 4.3377 4.4561 4.4938 4.7849 4.8111 4.9874 5.0000 8.7608 8.8322 9.1166 9.1841 9.6161 9.6770 9.9396 10.0060 k = 0.1565 0.2710 0.2985 ( 4030 PWs) bands (ev): -8.2028 -8.2020 -7.6642 -7.6637 0.1923 0.3589 0.4801 0.7148 1.4002 1.5407 1.5612 1.7317 1.9003 1.9663 2.1917 2.2291 3.3310 3.3501 3.4711 3.4831 3.7845 3.8013 3.8368 3.8501 3.8754 3.8953 4.1622 4.2108 4.3352 4.3737 4.4878 4.5223 4.8043 4.8284 5.0032 5.0157 8.7545 8.8318 9.1184 9.1897 9.5777 9.6372 9.9227 9.9797 k = 0.1497 0.2592 0.2985 ( 4032 PWs) bands (ev): -8.2187 -8.2180 -7.6784 -7.6779 0.2252 0.3977 0.5047 0.7544 1.4178 1.5528 1.5670 1.7155 1.9019 1.9619 2.1945 2.2294 3.3341 3.3517 3.4702 3.4813 3.7996 3.8087 3.8387 3.8527 3.8839 3.9010 4.1961 4.2404 4.3763 4.4116 4.5213 4.5527 4.8236 4.8447 5.0205 5.0325 8.7414 8.8252 9.1112 9.1898 9.5462 9.6042 9.9097 9.9592 k = 0.1429 0.2474 0.2985 ( 4032 PWs) bands (ev): -8.2345 -8.2338 -7.6924 -7.6920 0.2577 0.4363 0.5296 0.7941 1.4333 1.5637 1.5735 1.6995 1.9034 1.9586 2.1977 2.2299 3.3370 3.3532 3.4697 3.4798 3.8098 3.8140 3.8430 3.8573 3.8919 3.9068 4.2318 4.2721 4.4185 4.4514 4.5562 4.5849 4.8423 4.8598 5.0395 5.0506 8.7201 8.8105 9.0934 9.1830 9.5259 9.5791 9.9012 9.9448 k = 0.1361 0.2357 0.2985 ( 4036 PWs) bands (ev): -8.2502 -8.2495 -7.7063 -7.7060 0.2896 0.4734 0.5556 0.8337 1.4461 1.5724 1.5821 1.6838 1.9047 1.9569 2.2014 2.2308 3.3398 3.3545 3.4698 3.4789 3.8147 3.8176 3.8504 3.8634 3.8992 3.9124 4.2694 4.3059 4.4615 4.4932 4.5922 4.6185 4.8600 4.8739 5.0602 5.0702 8.6895 8.7853 9.0650 9.1679 9.5190 9.5633 9.8978 9.9368 k = 0.1293 0.2239 0.2985 ( 4040 PWs) bands (ev): -8.2655 -8.2649 -7.7200 -7.7197 0.3205 0.5071 0.5840 0.8726 1.4562 1.5798 1.5924 1.6686 1.9061 1.9568 2.2053 2.2320 3.3423 3.3556 3.4703 3.4784 3.8166 3.8197 3.8594 3.8705 3.9059 3.9176 4.3090 4.3419 4.5047 4.5369 4.6290 4.6534 4.8760 4.8876 5.0825 5.0913 8.6491 8.7481 9.0276 9.1431 9.5257 9.5582 9.9001 9.9351 k = 0.1224 0.2121 0.2985 ( 4040 PWs) bands (ev): -8.2806 -8.2800 -7.7335 -7.7332 0.3503 0.5359 0.6160 0.9106 1.4633 1.5874 1.6031 1.6543 1.9081 1.9584 2.2094 2.2335 3.3446 3.3566 3.4714 3.4785 3.8173 3.8209 3.8682 3.8783 3.9118 3.9224 4.3506 4.3801 4.5480 4.5822 4.6661 4.6894 4.8891 4.9024 5.1060 5.1139 8.5990 8.6983 8.9835 9.1077 9.5444 9.5649 9.9085 9.9396 k = 0.1156 0.2003 0.2985 ( 4040 PWs) bands (ev): -8.2952 -8.2947 -7.7465 -7.7463 0.3788 0.5592 0.6514 0.9473 1.4676 1.5953 1.6132 1.6412 1.9108 1.9617 2.2137 2.2354 3.3467 3.3575 3.4728 3.4790 3.8176 3.8218 3.8764 3.8862 3.9171 3.9265 4.3942 4.4206 4.5909 4.6289 4.7029 4.7262 4.8996 4.9187 5.1306 5.1379 8.5401 8.6369 8.9339 9.0619 9.5732 9.5832 9.9228 9.9502 k = 0.1088 0.1885 0.2985 ( 4048 PWs) bands (ev): -8.3094 -8.3089 -7.7592 -7.7590 0.4058 0.5780 0.6892 0.9822 1.4694 1.6027 1.6209 1.6322 1.9145 1.9664 2.2182 2.2377 3.3485 3.3582 3.4746 3.4798 3.8178 3.8226 3.8837 3.8938 3.9215 3.9301 4.4398 4.4632 4.6331 4.6764 4.7388 4.7636 4.9088 4.9361 5.1558 5.1630 8.4733 8.5654 8.8795 9.0067 9.6095 9.6133 9.9427 9.9666 k = 0.1020 0.1767 0.2985 ( 4048 PWs) bands (ev): -8.3231 -8.3226 -7.7714 -7.7712 0.4312 0.5932 0.7280 1.0149 1.4695 1.6044 1.6220 1.6360 1.9196 1.9724 2.2229 2.2403 3.3502 3.3588 3.4767 3.4811 3.8181 3.8235 3.8905 3.9010 3.9253 3.9332 4.4872 4.5079 4.6739 4.7242 4.7735 4.8012 4.9177 4.9547 5.1815 5.1889 8.3999 8.4859 8.8207 8.9435 9.6492 9.6568 9.9677 9.9882 k = 0.0952 0.1650 0.2985 ( 4056 PWs) bands (ev): -8.3361 -8.3357 -7.7831 -7.7829 0.4548 0.6056 0.7667 1.0452 1.4683 1.5969 1.6283 1.6440 1.9260 1.9793 2.2278 2.2433 3.3515 3.3593 3.4790 3.4827 3.8185 3.8244 3.8966 3.9075 3.9283 3.9358 4.5363 4.5544 4.7123 4.7710 4.8068 4.8388 4.9275 4.9752 5.2075 5.2152 8.3211 8.4005 8.7575 8.8739 9.6955 9.7082 9.9971 10.0146 k = 0.0884 0.1532 0.2985 ( 4058 PWs) bands (ev): -8.3485 -8.3481 -7.7943 -7.7941 0.4767 0.6157 0.8047 1.0726 1.4665 1.5872 1.6369 1.6518 1.9336 1.9868 2.2331 2.2467 3.3527 3.3598 3.4815 3.4845 3.8192 3.8254 3.9023 3.9134 3.9307 3.9380 4.5870 4.6027 4.7472 4.8139 4.8404 4.8760 4.9399 4.9980 5.2337 5.2417 8.2381 8.3106 8.6907 8.7994 9.7483 9.7653 10.0302 10.0451 k = 0.0816 0.1414 0.2985 ( 4062 PWs) bands (ev): -8.3603 -8.3599 -7.8048 -7.8046 0.4968 0.6238 0.8414 1.0969 1.4646 1.5776 1.6457 1.6590 1.9424 1.9946 2.2387 2.2506 3.3537 3.3601 3.4842 3.4865 3.8202 3.8265 3.9075 3.9186 3.9326 3.9398 4.6389 4.6522 4.7776 4.8458 4.8787 4.9119 4.9572 5.0234 5.2600 5.2682 8.1522 8.2178 8.6210 8.7213 9.8066 9.8274 10.0662 10.0791 k = 0.0748 0.1296 0.2985 ( 4062 PWs) bands (ev): -8.3712 -8.3709 -7.8146 -7.8144 0.5151 0.6302 0.8766 1.1176 1.4631 1.5686 1.6541 1.6655 1.9520 2.0023 2.2447 2.2548 3.3546 3.3605 3.4868 3.4886 3.8213 3.8277 3.9123 3.9232 3.9339 3.9412 4.6915 4.7023 4.8032 4.8663 4.9202 4.9457 4.9822 5.0514 5.2865 5.2947 8.0644 8.1236 8.5493 8.6411 9.8696 9.8936 10.1044 10.1158 k = 0.0680 0.1178 0.2985 ( 4062 PWs) bands (ev): -8.3814 -8.3811 -7.8237 -7.8236 0.5317 0.6350 0.9100 1.1348 1.4624 1.5602 1.6620 1.6713 1.9621 2.0097 2.2509 2.2593 3.3554 3.3607 3.4894 3.4908 3.8225 3.8290 3.9166 3.9272 3.9349 3.9422 4.7443 4.7521 4.8247 4.8792 4.9600 4.9771 5.0148 5.0814 5.3132 5.3213 7.9762 8.0290 8.4768 8.5600 9.9359 9.9631 10.1438 10.1545 k = 0.0612 0.1060 0.2985 ( 4062 PWs) bands (ev): -8.3907 -8.3904 -7.8321 -7.8320 0.5466 0.6384 0.9414 1.1481 1.4628 1.5524 1.6694 1.6767 1.9724 2.0164 2.2574 2.2641 3.3560 3.3608 3.4919 3.4929 3.8239 3.8303 3.9204 3.9306 3.9356 3.9429 4.7956 4.7996 4.8444 4.8876 4.9964 5.0072 5.0517 5.1123 5.3403 5.3479 7.8888 7.9357 8.4047 8.4796 10.0045 10.0350 10.1837 10.1947 k = 0.0544 0.0943 0.2985 ( 4054 PWs) bands (ev): -8.3992 -8.3989 -7.8397 -7.8396 0.5601 0.6406 0.9707 1.1577 1.4643 1.5452 1.6761 1.6815 1.9824 2.0223 2.2640 2.2692 3.3567 3.3610 3.4943 3.4950 3.8255 3.8315 3.9239 3.9335 3.9361 3.9433 4.8338 4.8467 4.8701 4.8936 5.0295 5.0365 5.0895 5.1426 5.3677 5.3745 7.8036 7.8449 8.3345 8.4011 10.0737 10.1078 10.2234 10.2359 k = 0.0476 0.0825 0.2985 ( 4050 PWs) bands (ev): -8.4067 -8.4065 -7.8465 -7.8464 0.5721 0.6416 0.9978 1.1637 1.4668 1.5385 1.6822 1.6860 1.9919 2.0272 2.2705 2.2742 3.3573 3.3611 3.4965 3.4970 3.8270 3.8327 3.9269 3.9356 3.9369 3.9434 4.8523 4.8854 4.9048 4.9082 5.0603 5.0650 5.1255 5.1708 5.3955 5.4011 7.7223 7.7581 8.2676 8.3260 10.1412 10.1793 10.2626 10.2780 k = 0.0408 0.0707 0.2985 ( 4044 PWs) bands (ev): -8.4133 -8.4131 -7.8524 -7.8523 0.5828 0.6417 1.0227 1.1664 1.4703 1.5323 1.6875 1.6900 2.0007 2.0311 2.2767 2.2792 3.3578 3.3611 3.4985 3.4988 3.8286 3.8338 3.9295 3.9362 3.9385 3.9434 4.8630 4.8939 4.9414 4.9466 5.0897 5.0929 5.1582 5.1959 5.4232 5.4274 7.6466 7.6771 8.2057 8.2559 10.2039 10.2443 10.3039 10.3215 k = 0.0340 0.0589 0.2985 ( 4050 PWs) bands (ev): -8.4189 -8.4187 -7.8575 -7.8574 0.5924 0.6409 1.0454 1.1661 1.4745 1.5264 1.6921 1.6936 2.0086 2.0340 2.2824 2.2839 3.3583 3.3611 3.5002 3.5004 3.8301 3.8347 3.9317 3.9364 3.9400 3.9432 4.8706 4.8956 4.9774 4.9807 5.1180 5.1200 5.1863 5.2168 5.4498 5.4527 7.5782 7.6036 8.1502 8.1923 10.2575 10.2932 10.3537 10.3676 k = 0.0272 0.0471 0.2985 ( 4046 PWs) bands (ev): -8.4235 -8.4234 -7.8616 -7.8616 0.6008 0.6394 1.0661 1.1630 1.4792 1.5208 1.6959 1.6967 2.0155 2.0358 2.2873 2.2881 3.3588 3.3610 3.5017 3.5018 3.8316 3.8354 3.9334 3.9365 3.9412 3.9430 4.8766 4.8960 5.0067 5.0085 5.1448 5.1459 5.2096 5.2333 5.4744 5.4760 7.5191 7.5394 8.1029 8.1368 10.2987 10.3242 10.4101 10.4159 k = 0.0204 0.0353 0.2985 ( 4046 PWs) bands (ev): -8.4271 -8.4270 -7.8649 -7.8649 0.6083 0.6370 1.0848 1.1577 1.4842 1.5154 1.6989 1.6992 2.0214 2.0366 2.2913 2.2917 3.3592 3.3609 3.5029 3.5029 3.8329 3.8359 3.9346 3.9366 3.9420 3.9429 4.8814 4.8957 5.0287 5.0296 5.1687 5.1693 5.2278 5.2452 5.4954 5.4961 7.4711 7.4865 8.0651 8.0907 10.3278 10.3441 10.4611 10.4629 k = 0.0136 0.0236 0.2985 ( 4030 PWs) bands (ev): -8.4297 -8.4296 -7.8672 -7.8672 0.6150 0.6340 1.1016 1.1502 1.4894 1.5102 1.7011 1.7012 2.0264 2.0365 2.2943 2.2944 3.3596 3.3608 3.5037 3.5037 3.8341 3.8361 3.9355 3.9367 3.9426 3.9429 4.8854 4.8948 5.0438 5.0442 5.1879 5.1881 5.2412 5.2527 5.5115 5.5117 7.4361 7.4464 8.0384 8.0555 10.3467 10.3562 10.4982 10.5015 k = 0.0068 0.0118 0.2985 ( 4026 PWs) bands (ev): -8.4313 -8.4312 -7.8686 -7.8686 0.6208 0.6303 1.1165 1.1408 1.4946 1.5050 1.7024 1.7024 2.0304 2.0354 2.2961 2.2961 3.3600 3.3606 3.5042 3.5042 3.8350 3.8360 3.9361 3.9366 3.9429 3.9429 4.8886 4.8933 5.0525 5.0527 5.2003 5.2003 5.2501 5.2559 5.5216 5.5217 7.4155 7.4207 8.0236 8.0322 10.3577 10.3620 10.5184 10.5205 k = 0.0000 0.0000 0.2985 ( 4050 PWs) bands (ev): -8.4318 -8.4318 -7.8691 -7.8691 0.6259 0.6259 1.1295 1.1295 1.4997 1.4997 1.7027 1.7027 2.0333 2.0333 2.2966 2.2966 3.3602 3.3602 3.5043 3.5043 3.8356 3.8356 3.9364 3.9364 3.9429 3.9429 4.8912 4.8912 5.0553 5.0553 5.2045 5.2045 5.2550 5.2550 5.5250 5.5250 7.4103 7.4103 8.0214 8.0214 10.3625 10.3625 10.5239 10.5239 k = 0.5000 0.2887 0.2985 ( 4028 PWs) bands (ev): -8.0082 -8.0082 -7.4930 -7.4930 -0.3003 -0.3003 0.0715 0.0715 1.5011 1.5011 1.7629 1.7629 2.0040 2.0040 2.3319 2.3319 3.3507 3.3507 3.4138 3.4138 3.5988 3.5988 3.8384 3.8384 3.8965 3.8965 3.9361 3.9361 4.0984 4.0984 4.1543 4.1543 4.7324 4.7324 4.9091 4.9091 8.1294 8.1294 8.3735 8.3735 8.7838 8.7838 9.8953 9.8953 k = 0.5000 0.2887 0.2849 ( 4024 PWs) bands (ev): -8.0083 -8.0083 -7.4929 -7.4929 -0.3022 -0.2973 0.0688 0.0765 1.4994 1.5016 1.7536 1.7712 1.9935 2.0132 2.3303 2.3323 3.3504 3.3510 3.4138 3.4142 3.5987 3.5991 3.8377 3.8386 3.8964 3.8965 3.9348 3.9370 4.0974 4.0996 4.1532 4.1548 4.7306 4.7320 4.9094 4.9096 8.1256 8.1259 8.3736 8.3741 8.7921 8.7935 9.9000 9.9004 k = 0.5000 0.2887 0.2713 ( 4024 PWs) bands (ev): -8.0085 -8.0085 -7.4928 -7.4928 -0.3030 -0.2935 0.0682 0.0835 1.4962 1.5008 1.7435 1.7782 1.9819 2.0208 2.3277 2.3317 3.3498 3.3510 3.4140 3.4148 3.5987 3.5995 3.8365 3.8384 3.8962 3.8963 3.9332 3.9373 4.0964 4.1008 4.1517 4.1549 4.7264 4.7292 4.9104 4.9109 8.1158 8.1161 8.3734 8.3748 8.8178 8.8207 9.9143 9.9152 k = 0.5000 0.2887 0.2578 ( 4036 PWs) bands (ev): -8.0088 -8.0088 -7.4925 -7.4925 -0.3028 -0.2887 0.0698 0.0926 1.4915 1.4988 1.7328 1.7839 1.9692 2.0269 2.3240 2.3300 3.3491 3.3509 3.4144 3.4156 3.5988 3.6000 3.8347 3.8377 3.8959 3.8959 3.9313 3.9371 4.0956 4.1021 4.1498 4.1544 4.7199 4.7240 4.9121 4.9127 8.1030 8.1030 8.3713 8.3741 8.8593 8.8638 9.9379 9.9393 k = 0.5000 0.2887 0.2442 ( 4030 PWs) bands (ev): -8.0093 -8.0093 -7.4921 -7.4921 -0.3014 -0.2831 0.0736 0.1035 1.4851 1.4956 1.7220 1.7881 1.9558 2.0315 2.3193 2.3273 3.3484 3.3506 3.4151 3.4168 3.5992 3.6007 3.8325 3.8365 3.8952 3.8956 3.9293 3.9364 4.0951 4.1034 4.1476 4.1537 4.7110 4.7165 4.9146 4.9154 8.0897 8.0904 8.3665 8.3710 8.9139 8.9202 9.9703 9.9724 k = 0.5000 0.2887 0.2306 ( 4030 PWs) bands (ev): -8.0098 -8.0098 -7.4917 -7.4916 -0.2990 -0.2767 0.0794 0.1160 1.4769 1.4912 1.7114 1.7908 1.9418 2.0344 2.3137 2.3236 3.3476 3.3502 3.4160 3.4181 3.5996 3.6015 3.8298 3.8348 3.8943 3.8951 3.9274 3.9352 4.0949 4.1047 4.1452 4.1526 4.6999 4.7066 4.9178 4.9187 8.0786 8.0804 8.3588 8.3654 8.9786 8.9869 10.0111 10.0140 k = 0.5000 0.2887 0.2171 ( 4034 PWs) bands (ev): -8.0105 -8.0105 -7.4911 -7.4911 -0.2954 -0.2696 0.0871 0.1301 1.4668 1.4855 1.7013 1.7919 1.9277 2.0356 2.3073 2.3191 3.3467 3.3496 3.4171 3.4196 3.6002 3.6024 3.8265 3.8327 3.8931 3.8945 3.9258 3.9337 4.0949 4.1059 4.1428 4.1515 4.6865 4.6944 4.9217 4.9227 8.0713 8.0744 8.3491 8.3580 9.0503 9.0604 10.0597 10.0636 k = 0.5000 0.2887 0.2035 ( 4038 PWs) bands (ev): -8.0113 -8.0113 -7.4905 -7.4904 -0.2907 -0.2618 0.0966 0.1453 1.4547 1.4787 1.6920 1.7915 1.9137 2.0350 2.3002 2.3139 3.3457 3.3489 3.4184 3.4212 3.6008 3.6035 3.8227 3.8300 3.8916 3.8937 3.9244 3.9320 4.0953 4.1070 4.1405 4.1505 4.6710 4.6800 4.9263 4.9273 8.0685 8.0733 8.3383 8.3497 9.1256 9.1377 10.1156 10.1206 k = 0.5000 0.2887 0.1899 ( 4036 PWs) bands (ev): -8.0121 -8.0121 -7.4898 -7.4897 -0.2849 -0.2536 0.1076 0.1615 1.4409 1.4705 1.6839 1.7896 1.9001 2.0327 2.2926 2.3080 3.3448 3.3482 3.4198 3.4229 3.6017 3.6047 3.8185 3.8270 3.8898 3.8928 3.9234 3.9302 4.0960 4.1080 4.1385 4.1497 4.6537 4.6637 4.9314 4.9324 8.0703 8.0772 8.3275 8.3417 9.2016 9.2156 10.1785 10.1848 k = 0.5000 0.2887 0.1764 ( 4040 PWs) bands (ev): -8.0130 -8.0130 -7.4891 -7.4890 -0.2782 -0.2449 0.1200 0.1784 1.4255 1.4610 1.6769 1.7863 1.8872 2.0287 2.2848 2.3017 3.3439 3.3473 3.4213 3.4246 3.6026 3.6060 3.8139 3.8235 3.8879 3.8916 3.9227 3.9285 4.0969 4.1087 4.1368 4.1494 4.6348 4.6456 4.9369 4.9380 8.0760 8.0853 8.3182 8.3355 9.2749 9.2907 10.2481 10.2559 k = 0.5000 0.2887 0.1628 ( 4056 PWs) bands (ev): -8.0140 -8.0139 -7.4883 -7.4883 -0.2707 -0.2359 0.1336 0.1955 1.4089 1.4502 1.6713 1.7819 1.8752 2.0228 2.2770 2.2950 3.3430 3.3464 3.4228 3.4263 3.6036 3.6073 3.8089 3.8195 3.8859 3.8902 3.9223 3.9268 4.0980 4.1090 4.1356 4.1496 4.6146 4.6261 4.9428 4.9438 8.0845 8.0964 8.3121 8.3325 9.3424 9.3599 10.3246 10.3337 k = 0.5000 0.2887 0.1492 ( 4050 PWs) bands (ev): -8.0149 -8.0149 -7.4875 -7.4875 -0.2623 -0.2267 0.1480 0.2126 1.3917 1.4382 1.6669 1.7765 1.8644 2.0151 2.2694 2.2881 3.3422 3.3456 3.4244 3.4280 3.6048 3.6088 3.8040 3.8154 3.8841 3.8887 3.9221 3.9255 4.0992 4.1091 4.1353 4.1505 4.5935 4.6055 4.9488 4.9498 8.0940 8.1084 8.3112 8.3347 9.4013 9.4201 10.4077 10.4181 k = 0.5000 0.2887 0.1357 ( 4046 PWs) bands (ev): -8.0158 -8.0158 -7.4868 -7.4867 -0.2533 -0.2176 0.1631 0.2292 1.3742 1.4252 1.6638 1.7704 1.8549 2.0058 2.2622 2.2812 3.3414 3.3447 3.4260 3.4297 3.6060 3.6103 3.7990 3.8110 3.8824 3.8871 3.9221 3.9245 4.1003 4.1089 4.1357 4.1522 4.5719 4.5843 4.9550 4.9558 8.1027 8.1187 8.3180 8.3436 9.4491 9.4688 10.4973 10.5086 k = 0.5000 0.2887 0.1221 ( 4050 PWs) bands (ev): -8.0168 -8.0167 -7.4860 -7.4860 -0.2439 -0.2087 0.1786 0.2449 1.3572 1.4112 1.6619 1.7636 1.8469 1.9948 2.2555 2.2744 3.3406 3.3437 3.4275 3.4312 3.6074 3.6117 3.7941 3.8064 3.8808 3.8854 3.9221 3.9237 4.1012 4.1084 4.1372 4.1545 4.5502 4.5629 4.9609 4.9617 8.1088 8.1252 8.3341 8.3603 9.4842 9.5043 10.5926 10.6046 k = 0.5000 0.2887 0.1085 ( 4052 PWs) bands (ev): -8.0176 -8.0176 -7.4853 -7.4853 -0.2342 -0.2003 0.1943 0.2594 1.3411 1.3967 1.6610 1.7562 1.8406 1.9824 2.2497 2.2678 3.3400 3.3429 3.4291 3.4326 3.6087 3.6131 3.7895 3.8017 3.8794 3.8838 3.9223 3.9232 4.1019 4.1078 4.1396 4.1573 4.5289 4.5415 4.9667 4.9674 8.1119 8.1272 8.3594 8.3848 9.5060 9.5259 10.6923 10.7045 k = 0.5000 0.2887 0.0950 ( 4046 PWs) bands (ev): -8.0184 -8.0184 -7.4846 -7.4846 -0.2244 -0.1926 0.2098 0.2721 1.3266 1.3817 1.6612 1.7484 1.8363 1.9688 2.2447 2.2616 3.3395 3.3421 3.4305 3.4338 3.6101 3.6145 3.7853 3.7971 3.8782 3.8823 3.9225 3.9229 4.1022 4.1070 4.1431 4.1606 4.5084 4.5209 4.9722 4.9728 8.1123 8.1257 8.3921 8.4156 9.5152 9.5344 10.7940 10.8061 k = 0.5000 0.2887 0.0814 ( 4050 PWs) bands (ev): -8.0192 -8.0192 -7.4840 -7.4840 -0.2148 -0.1857 0.2249 0.2829 1.3141 1.3668 1.6625 1.7401 1.8342 1.9543 2.2405 2.2558 3.3390 3.3413 3.4318 3.4348 3.6115 3.6156 3.7816 3.7927 3.8773 3.8808 3.9226 3.9227 4.1024 4.1062 4.1473 4.1641 4.4893 4.5012 4.9771 4.9777 8.1109 8.1220 8.4296 8.4506 9.5133 9.5313 10.8948 10.9063 k = 0.5000 0.2887 0.0678 ( 4050 PWs) bands (ev): -8.0198 -8.0198 -7.4835 -7.4835 -0.2056 -0.1801 0.2395 0.2913 1.3041 1.3522 1.6647 1.7315 1.8344 1.9393 2.2373 2.2505 3.3386 3.3406 3.4330 3.4356 3.6128 3.6166 3.7786 3.7885 3.8765 3.8795 3.9226 3.9228 4.1024 4.1054 4.1521 4.1674 4.4721 4.4831 4.9815 4.9820 8.1084 8.1174 8.4690 8.4874 9.5030 9.5192 10.9901 11.0004 k = 0.5000 0.2887 0.0543 ( 4054 PWs) bands (ev): -8.0204 -8.0204 -7.4830 -7.4830 -0.1971 -0.1757 0.2531 0.2971 1.2969 1.3384 1.6678 1.7226 1.8370 1.9241 2.2350 2.2459 3.3383 3.3399 3.4341 3.4362 3.6141 3.6174 3.7763 3.7847 3.8759 3.8784 3.9226 3.9229 4.1024 4.1047 4.1571 4.1704 4.4573 4.4669 4.9853 4.9856 8.1057 8.1127 8.5077 8.5231 9.4873 9.5014 11.0730 11.0812 k = 0.5000 0.2887 0.0407 ( 4066 PWs) bands (ev): -8.0208 -8.0208 -7.4827 -7.4827 -0.1895 -0.1728 0.2656 0.3001 1.2927 1.3256 1.6719 1.7138 1.8419 1.9091 2.2335 2.2419 3.3381 3.3393 3.4350 3.4367 3.6152 3.6178 3.7747 3.7813 3.8755 3.8774 3.9227 3.9230 4.1023 4.1040 4.1620 4.1727 4.4454 4.4533 4.9883 4.9885 8.1033 8.1084 8.5429 8.5550 9.4700 9.4813 11.1309 11.1353 k = 0.5000 0.2887 0.0271 ( 4070 PWs) bands (ev): -8.0212 -8.0212 -7.4824 -7.4824 -0.1830 -0.1716 0.2766 0.3004 1.2915 1.3144 1.6770 1.7053 1.8489 1.8946 2.2329 2.2386 3.3380 3.3388 3.4357 3.4369 3.6162 3.6181 3.7740 3.7785 3.8753 3.8766 3.9228 3.9230 4.1023 4.1034 4.1665 4.1741 4.4370 4.4426 4.9904 4.9906 8.1016 8.1049 8.5716 8.5800 9.4548 9.4627 11.1531 11.1545 k = 0.5000 0.2887 0.0136 ( 4066 PWs) bands (ev): -8.0214 -8.0214 -7.4822 -7.4822 -0.1778 -0.1720 0.2859 0.2980 1.2933 1.3050 1.6829 1.6972 1.8579 1.8810 2.2332 2.2360 3.3380 3.3384 3.4363 3.4369 3.6171 3.6180 3.7740 3.7764 3.8754 3.8760 3.9229 3.9230 4.1025 4.1030 4.1703 4.1742 4.4324 4.4353 4.9918 4.9919 8.1008 8.1024 8.5911 8.5955 9.4449 9.4490 11.1565 11.1569 k = 0.5000 0.2887-0.0000 ( 4064 PWs) bands (ev): -8.0214 -8.0214 -7.4822 -7.4822 -0.1741 -0.1741 0.2931 0.2931 1.2978 1.2978 1.6897 1.6897 1.8687 1.8687 2.2342 2.2342 3.3382 3.3382 3.4367 3.4367 3.6177 3.6177 3.7748 3.7748 3.8756 3.8756 3.9230 3.9230 4.1027 4.1027 4.1729 4.1729 4.4318 4.4318 4.9923 4.9923 8.1010 8.1010 8.5994 8.5994 9.4427 9.4427 11.1566 11.1566 k = 0.3333 0.5774-0.0000 ( 4035 PWs) bands (ev): -7.9562 -7.9532 -7.4480 -7.4456 -0.0485 0.3982 0.4296 0.4416 0.8584 0.8621 1.2975 1.5721 1.6182 1.7588 1.9617 2.0290 3.2384 3.2863 3.3122 3.3723 3.6682 3.6940 3.7244 3.7445 3.7909 3.8208 3.8744 3.8894 3.9259 3.9996 4.2125 4.2452 4.2774 4.3577 4.7188 4.7254 9.0836 9.0854 9.5496 9.7108 9.8185 9.9994 11.4929 11.5600 k = 0.3333 0.5774 0.0136 ( 4023 PWs) bands (ev): -7.9562 -7.9532 -7.4479 -7.4456 -0.0495 0.3967 0.4277 0.4411 0.8592 0.8605 1.2972 1.5745 1.6185 1.7611 1.9630 2.0304 3.2384 3.2865 3.3123 3.3724 3.6682 3.6940 3.7243 3.7445 3.7912 3.8206 3.8745 3.8894 3.9262 3.9993 4.2137 4.2464 4.2784 4.3584 4.7184 4.7250 9.0872 9.0890 9.5457 9.7068 9.8131 9.9939 11.4862 11.5553 k = 0.3333 0.5774 0.0271 ( 4023 PWs) bands (ev): -7.9561 -7.9531 -7.4479 -7.4455 -0.0522 0.3923 0.4223 0.4395 0.8559 0.8613 1.2961 1.5816 1.6193 1.7680 1.9668 2.0345 3.2384 3.2866 3.3124 3.3724 3.6681 3.6940 3.7239 3.7442 3.7921 3.8198 3.8746 3.8890 3.9269 3.9982 4.2174 4.2498 4.2812 4.3606 4.7171 4.7237 9.0981 9.1000 9.5341 9.6947 9.7970 9.9772 11.4669 11.5415 k = 0.3333 0.5774 0.0407 ( 4017 PWs) bands (ev): -7.9561 -7.9531 -7.4478 -7.4455 -0.0568 0.3851 0.4135 0.4368 0.8486 0.8648 1.2944 1.5931 1.6202 1.7796 1.9731 2.0413 3.2383 3.2868 3.3125 3.3726 3.6679 3.6941 3.7234 3.7437 3.7937 3.8185 3.8747 3.8885 3.9280 3.9965 4.2236 4.2556 4.2860 4.3642 4.7150 4.7216 9.1162 9.1182 9.5147 9.6748 9.7706 9.9499 11.4369 11.5205 k = 0.3333 0.5774 0.0543 ( 4029 PWs) bands (ev): -7.9560 -7.9530 -7.4477 -7.4454 -0.0629 0.3754 0.4016 0.4330 0.8393 0.8696 1.2918 1.6085 1.6208 1.7955 1.9817 2.0506 3.2382 3.2870 3.3126 3.3726 3.6676 3.6941 3.7226 3.7431 3.7958 3.8168 3.8748 3.8878 3.9295 3.9941 4.2319 4.2634 4.2924 4.3693 4.7121 4.7186 9.1414 9.1434 9.4880 9.6474 9.7344 9.9125 11.3991 11.4943 k = 0.3333 0.5774 0.0678 ( 4035 PWs) bands (ev): -7.9559 -7.9529 -7.4475 -7.4452 -0.0706 0.3635 0.3872 0.4280 0.8284 0.8755 1.2884 1.6208 1.6274 1.8155 1.9923 2.0621 3.2381 3.2873 3.3127 3.3728 3.6672 3.6941 3.7217 3.7424 3.7983 3.8146 3.8749 3.8869 3.9314 3.9913 4.2424 4.2732 4.3006 4.3757 4.7085 4.7150 9.1733 9.1756 9.4541 9.6128 9.6891 9.8660 11.3565 11.4653 k = 0.3333 0.5774 0.0814 ( 4035 PWs) bands (ev): -7.9557 -7.9528 -7.4474 -7.4450 -0.0795 0.3499 0.3707 0.4219 0.8168 0.8826 1.2841 1.6201 1.6491 1.8388 2.0047 2.0755 3.2379 3.2877 3.3129 3.3730 3.6667 3.6941 3.7207 3.7417 3.8013 3.8121 3.8750 3.8861 3.9337 3.9882 4.2549 4.2849 4.3103 4.3836 4.7044 4.7108 9.2117 9.2144 9.4136 9.5717 9.6361 9.8114 11.3116 11.4355 k = 0.3333 0.5774 0.0950 ( 4035 PWs) bands (ev): -7.9556 -7.9526 -7.4472 -7.4449 -0.0895 0.3349 0.3527 0.4146 0.8051 0.8906 1.2788 1.6187 1.6731 1.8649 2.0186 2.0905 3.2378 3.2882 3.3131 3.3732 3.6660 3.6941 3.7196 3.7412 3.8046 3.8093 3.8751 3.8851 3.9362 3.9848 4.2691 4.2982 4.3214 4.3927 4.6997 4.7061 9.2559 9.2595 9.3672 9.5248 9.5768 9.7503 11.2669 11.4066 k = 0.3333 0.5774 0.1085 ( 4041 PWs) bands (ev): -7.9554 -7.9525 -7.4469 -7.4446 -0.1002 0.3189 0.3337 0.4062 0.7937 0.8996 1.2725 1.6166 1.6987 1.8928 2.0336 2.1067 3.2376 3.2886 3.3133 3.3734 3.6650 3.6941 3.7184 3.7407 3.8062 3.8082 3.8751 3.8841 3.9389 3.9813 4.2848 4.3128 4.3338 4.4031 4.6946 4.7009 9.3040 9.3103 9.3157 9.4731 9.5143 9.6843 11.2239 11.3796 k = 0.3333 0.5774 0.1221 ( 4035 PWs) bands (ev): -7.9552 -7.9523 -7.4467 -7.4444 -0.1116 0.3023 0.3141 0.3968 0.7831 0.9095 1.2653 1.6139 1.7252 1.9219 2.0494 2.1238 3.2374 3.2892 3.3136 3.3737 3.6639 3.6942 3.7173 3.7405 3.8031 3.8120 3.8752 3.8832 3.9418 3.9777 4.3019 4.3287 4.3473 4.4147 4.6893 4.6955 9.2601 9.3470 9.3655 9.4175 9.4587 9.6160 11.1838 11.3553 k = 0.3333 0.5774 0.1357 ( 4041 PWs) bands (ev): -7.9551 -7.9521 -7.4465 -7.4442 -0.1232 0.2856 0.2945 0.3866 0.7736 0.9201 1.2570 1.6109 1.7521 1.9514 2.0656 2.1413 3.2372 3.2897 3.3139 3.3739 3.6626 3.6942 3.7161 3.7404 3.7999 3.8159 3.8752 3.8822 3.9447 3.9741 4.3200 4.3453 4.3615 4.4272 4.6839 4.6899 9.2016 9.3361 9.3593 9.4194 9.4601 9.5523 11.1474 11.3340 k = 0.3333 0.5774 0.1492 ( 4017 PWs) bands (ev): -7.9549 -7.9519 -7.4462 -7.4439 -0.1349 0.2690 0.2751 0.3758 0.7653 0.9314 1.2479 1.6075 1.7788 1.9807 2.0819 2.1589 3.2371 3.2904 3.3142 3.3743 3.6613 3.6944 3.7151 3.7405 3.7967 3.8199 3.8753 3.8814 3.9477 3.9706 4.3389 4.3626 4.3764 4.4406 4.6785 4.6843 9.1415 9.2743 9.2997 9.4312 9.5166 9.5352 11.1148 11.3155 k = 0.3333 0.5774 0.1628 ( 4038 PWs) bands (ev): -7.9547 -7.9517 -7.4460 -7.4437 -0.1464 0.2528 0.2564 0.3647 0.7582 0.9433 1.2377 1.6040 1.8048 2.0091 2.0980 2.1761 3.2369 3.2908 3.3144 3.3746 3.6597 3.6943 3.7138 3.7407 3.7935 3.8238 3.8752 3.8804 3.9504 3.9671 4.3581 4.3801 4.3915 4.4543 4.6730 4.6787 9.0810 9.2042 9.2400 9.3754 9.5866 9.5910 11.0863 11.3000 k = 0.3333 0.5774 0.1764 ( 4038 PWs) bands (ev): -7.9545 -7.9515 -7.4457 -7.4435 -0.1575 0.2374 0.2386 0.3535 0.7524 0.9558 1.2268 1.6004 1.8297 2.0363 2.1135 2.1927 3.2367 3.2914 3.3147 3.3748 3.6581 3.6944 3.7128 3.7410 3.7905 3.8277 3.8752 3.8796 3.9531 3.9638 4.3775 4.3975 4.4066 4.4684 4.6678 4.6733 9.0214 9.1341 9.1814 9.3084 9.6627 9.6643 11.0617 11.2870 k = 0.3333 0.5774 0.1899 ( 4044 PWs) bands (ev): -7.9543 -7.9514 -7.4455 -7.4433 -0.1681 0.2221 0.2230 0.3426 0.7477 0.9688 1.2151 1.5968 1.8530 2.0617 2.1281 2.2084 3.2364 3.2919 3.3149 3.3751 3.6565 3.6944 3.7118 3.7414 3.7877 3.8314 3.8752 3.8789 3.9557 3.9606 4.3965 4.4144 4.4213 4.4824 4.6630 4.6682 8.9641 9.0666 9.1252 9.2426 9.7428 9.7432 11.0407 11.2763 k = 0.3333 0.5774 0.2035 ( 4038 PWs) bands (ev): -7.9541 -7.9512 -7.4453 -7.4431 -0.1778 0.2070 0.2097 0.3323 0.7439 0.9822 1.2028 1.5934 1.8744 2.0850 2.1417 2.2228 3.2363 3.2924 3.3152 3.3754 3.6550 3.6945 3.7109 3.7419 3.7852 3.8349 3.8751 3.8782 3.9576 3.9580 4.4147 4.4306 4.4355 4.4961 4.6585 4.6634 8.9103 9.0035 9.0726 9.1807 9.8251 9.8254 11.0231 11.2677 k = 0.3333 0.5774 0.2171 ( 4029 PWs) bands (ev): -7.9540 -7.9510 -7.4451 -7.4429 -0.1865 0.1935 0.1979 0.3228 0.7411 0.9959 1.1900 1.5902 1.8936 2.1058 2.1539 2.2358 3.2361 3.2929 3.3155 3.3756 3.6535 3.6945 3.7101 3.7425 3.7829 3.8381 3.8751 3.8777 3.9550 3.9601 4.4317 4.4455 4.4486 4.5089 4.6546 4.6592 8.8611 8.9461 9.0246 9.1244 9.9080 9.9091 11.0085 11.2608 k = 0.3333 0.5774 0.2306 ( 4029 PWs) bands (ev): -7.9538 -7.9509 -7.4449 -7.4427 -0.1942 0.1819 0.1877 0.3143 0.7389 1.0097 1.1769 1.5874 1.9103 2.1239 2.1646 2.2471 3.2359 3.2932 3.3156 3.3758 3.6522 3.6946 3.7094 3.7429 3.7808 3.8410 3.8751 3.8772 3.9526 3.9619 4.4471 4.4588 4.4604 4.5206 4.6513 4.6555 8.8176 8.8956 8.9822 9.0749 9.9901 9.9918 10.9968 11.2554 k = 0.3333 0.5774 0.2442 ( 4029 PWs) bands (ev): -7.9537 -7.9508 -7.4448 -7.4425 -0.2007 0.1722 0.1791 0.3071 0.7373 1.0234 1.1637 1.5849 1.9242 2.1390 2.1736 2.2566 3.2358 3.2935 3.3158 3.3760 3.6511 3.6946 3.7088 3.7434 3.7792 3.8435 3.8751 3.8767 3.9505 3.9634 4.4603 4.4701 4.4705 4.5307 4.6485 4.6524 8.7807 8.8529 8.9463 9.0331 10.0684 10.0710 10.9875 11.2512 k = 0.3333 0.5774 0.2578 ( 4029 PWs) bands (ev): -7.9536 -7.9507 -7.4446 -7.4424 -0.2058 0.1646 0.1723 0.3014 0.7362 1.0366 1.1508 1.5830 1.9352 2.1509 2.1807 2.2641 3.2357 3.2939 3.3160 3.3762 3.6502 3.6946 3.7084 3.7437 3.7778 3.8455 3.8751 3.8764 3.9489 3.9646 4.4710 4.4787 4.4793 4.5390 4.6463 4.6499 8.7511 8.8188 8.9176 8.9998 10.1392 10.1426 10.9806 11.2481 k = 0.3333 0.5774 0.2713 ( 4017 PWs) bands (ev): -7.9536 -7.9506 -7.4445 -7.4423 -0.2095 0.1591 0.1674 0.2972 0.7355 1.0486 1.1392 1.5815 1.9432 2.1596 2.1858 2.2695 3.2357 3.2941 3.3162 3.3763 3.6496 3.6947 3.7081 3.7441 3.7769 3.8470 3.8751 3.8762 3.9478 3.9654 4.4789 4.4848 4.4860 4.5452 4.6448 4.6482 8.7295 8.7939 8.8967 8.9755 10.1972 10.2014 10.9757 11.2455 k = 0.3333 0.5774 0.2849 ( 4017 PWs) bands (ev): -7.9535 -7.9506 -7.4445 -7.4423 -0.2117 0.1557 0.1644 0.2946 0.7351 1.0577 1.1302 1.5806 1.9481 2.1648 2.1890 2.2728 3.2356 3.2942 3.3162 3.3764 3.6492 3.6947 3.7079 3.7442 3.7764 3.8479 3.8751 3.8761 3.9470 3.9660 4.4838 4.4885 4.4901 4.5490 4.6439 4.6472 8.7164 8.7788 8.8840 8.9608 10.2360 10.2409 10.9729 11.2409 k = 0.3333 0.5774 0.2985 ( 4020 PWs) bands (ev): -7.9535 -7.9506 -7.4445 -7.4423 -0.2125 0.1546 0.1634 0.2937 0.7350 1.0613 1.1266 1.5803 1.9497 2.1665 2.1900 2.2739 3.2356 3.2942 3.3162 3.3764 3.6490 3.6947 3.7078 3.7443 3.7762 3.8481 3.8751 3.8760 3.9468 3.9661 4.4854 4.4898 4.4914 4.5502 4.6436 4.6468 8.7120 8.7738 8.8797 8.9559 10.2497 10.2550 10.9719 11.2325 Writing output data file CuI.save init_run : 4.92s CPU 13.64s WALL ( 1 calls) electrons : 420.45s CPU 425.99s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.68s CPU 1.56s WALL ( 1 calls) Called by electrons: c_bands : 420.43s CPU 425.74s WALL ( 1 calls) v_of_rho : 0.32s CPU 0.90s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.31s CPU 0.57s WALL ( 1 calls) newd : 0.35s CPU 0.53s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.07s WALL ( 309 calls) cegterg : 394.64s CPU 397.82s WALL ( 667 calls) Called by sum_band: Called by *egterg: h_psi : 191.79s CPU 197.76s WALL ( 10545 calls) s_psi : 22.98s CPU 23.35s WALL ( 10545 calls) g_psi : 0.42s CPU 0.48s WALL ( 9569 calls) cdiaghg : 132.32s CPU 130.33s WALL ( 9878 calls) cegterg:over : 31.55s CPU 28.88s WALL ( 9569 calls) cegterg:upda : 6.30s CPU 9.04s WALL ( 9569 calls) cegterg:last : 5.38s CPU 6.01s WALL ( 1594 calls) Called by h_psi: h_psi:vloc : 149.12s CPU 154.02s WALL ( 10545 calls) h_psi:vnl : 42.46s CPU 43.21s WALL ( 10545 calls) add_vuspsi : 14.85s CPU 17.93s WALL ( 10545 calls) General routines calbec : 27.58s CPU 25.19s WALL ( 10545 calls) fft : 0.75s CPU 1.16s WALL ( 19 calls) ffts : 0.01s CPU 0.08s WALL ( 4 calls) fftw : 143.18s CPU 146.68s WALL ( 878544 calls) interpolate : 0.03s CPU 0.11s WALL ( 4 calls) davcio : 0.03s CPU 0.88s WALL ( 618 calls) Parallel routines fft_scatter : 93.73s CPU 93.95s WALL ( 878567 calls) PWSCF : 7m51.37s CPU 8m47.55s WALL This run was terminated on: 8: 9:58 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. 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