Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:15: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./SiTe2.save/ file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 22 22 6 784 784 124 Max 23 23 7 790 790 129 Sum 793 793 241 28289 28289 4565 bravais-lattice index = 14 lattice parameter (alat) = 8.0880 a.u. unit-cell volume = 718.3518 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 176.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.088027 celldm(2)= 1.000000 celldm(3)= 1.567757 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 1.567757 ) 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 0.637854 ) PseudoPot. # 1 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Te 6.00 127.60000 Te( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 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 = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 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 = 6 180 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 315 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 2) = ( 0.0116279 0.0067134 -0.0000000), wk = 0.0031746 k( 3) = ( 0.0232558 0.0134267 -0.0000000), wk = 0.0031746 k( 4) = ( 0.0348837 0.0201401 -0.0000000), wk = 0.0031746 k( 5) = ( 0.0465116 0.0268535 -0.0000000), wk = 0.0031746 k( 6) = ( 0.0581395 0.0335669 -0.0000000), wk = 0.0031746 k( 7) = ( 0.0697674 0.0402803 -0.0000000), wk = 0.0031746 k( 8) = ( 0.0813954 0.0469936 -0.0000000), wk = 0.0031746 k( 9) = ( 0.0930233 0.0537070 -0.0000000), wk = 0.0031746 k( 10) = ( 0.1046512 0.0604204 -0.0000000), wk = 0.0031746 k( 11) = ( 0.1162791 0.0671338 -0.0000000), wk = 0.0031746 k( 12) = ( 0.1279070 0.0738471 -0.0000000), wk = 0.0031746 k( 13) = ( 0.1395349 0.0805605 -0.0000000), wk = 0.0031746 k( 14) = ( 0.1511628 0.0872739 -0.0000000), wk = 0.0031746 k( 15) = ( 0.1627907 0.0939873 -0.0000000), wk = 0.0031746 k( 16) = ( 0.1744186 0.1007006 -0.0000000), wk = 0.0031746 k( 17) = ( 0.1860465 0.1074140 -0.0000000), wk = 0.0031746 k( 18) = ( 0.1976744 0.1141274 -0.0000000), wk = 0.0031746 k( 19) = ( 0.2093023 0.1208408 -0.0000000), wk = 0.0031746 k( 20) = ( 0.2209302 0.1275541 -0.0000000), wk = 0.0031746 k( 21) = ( 0.2325581 0.1342675 -0.0000000), wk = 0.0031746 k( 22) = ( 0.2441860 0.1409809 -0.0000000), wk = 0.0031746 k( 23) = ( 0.2558140 0.1476943 -0.0000000), wk = 0.0031746 k( 24) = ( 0.2674419 0.1544076 -0.0000000), wk = 0.0031746 k( 25) = ( 0.2790698 0.1611210 -0.0000000), wk = 0.0031746 k( 26) = ( 0.2906977 0.1678344 -0.0000000), wk = 0.0031746 k( 27) = ( 0.3023256 0.1745478 -0.0000000), wk = 0.0031746 k( 28) = ( 0.3139535 0.1812611 -0.0000000), wk = 0.0031746 k( 29) = ( 0.3255814 0.1879745 -0.0000000), wk = 0.0031746 k( 30) = ( 0.3372093 0.1946879 -0.0000000), wk = 0.0031746 k( 31) = ( 0.3488372 0.2014013 -0.0000000), wk = 0.0031746 k( 32) = ( 0.3604651 0.2081146 -0.0000000), wk = 0.0031746 k( 33) = ( 0.3720930 0.2148280 -0.0000000), wk = 0.0031746 k( 34) = ( 0.3837209 0.2215414 -0.0000000), wk = 0.0031746 k( 35) = ( 0.3953488 0.2282548 -0.0000000), wk = 0.0031746 k( 36) = ( 0.4069767 0.2349681 -0.0000000), wk = 0.0031746 k( 37) = ( 0.4186047 0.2416815 -0.0000000), wk = 0.0031746 k( 38) = ( 0.4302326 0.2483949 -0.0000000), wk = 0.0031746 k( 39) = ( 0.4418605 0.2551083 -0.0000000), wk = 0.0031746 k( 40) = ( 0.4534884 0.2618216 -0.0000000), wk = 0.0031746 k( 41) = ( 0.4651163 0.2685350 -0.0000000), wk = 0.0031746 k( 42) = ( 0.4767442 0.2752484 -0.0000000), wk = 0.0031746 k( 43) = ( 0.4883721 0.2819618 -0.0000000), wk = 0.0031746 k( 44) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0031746 k( 45) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0031746 k( 46) = ( 0.4933333 0.3002221 -0.0000000), wk = 0.0031746 k( 47) = ( 0.4866667 0.3117692 -0.0000000), wk = 0.0031746 k( 48) = ( 0.4800000 0.3233162 -0.0000000), wk = 0.0031746 k( 49) = ( 0.4733333 0.3348632 -0.0000000), wk = 0.0031746 k( 50) = ( 0.4666667 0.3464102 -0.0000000), wk = 0.0031746 k( 51) = ( 0.4600000 0.3579572 -0.0000000), wk = 0.0031746 k( 52) = ( 0.4533333 0.3695042 -0.0000000), wk = 0.0031746 k( 53) = ( 0.4466667 0.3810512 -0.0000000), wk = 0.0031746 k( 54) = ( 0.4400000 0.3925982 -0.0000000), wk = 0.0031746 k( 55) = ( 0.4333333 0.4041452 -0.0000000), wk = 0.0031746 k( 56) = ( 0.4266667 0.4156922 -0.0000000), wk = 0.0031746 k( 57) = ( 0.4200000 0.4272392 -0.0000000), wk = 0.0031746 k( 58) = ( 0.4133333 0.4387862 -0.0000000), wk = 0.0031746 k( 59) = ( 0.4066667 0.4503332 -0.0000000), wk = 0.0031746 k( 60) = ( 0.4000000 0.4618802 -0.0000000), wk = 0.0031746 k( 61) = ( 0.3933333 0.4734272 -0.0000000), wk = 0.0031746 k( 62) = ( 0.3866667 0.4849742 -0.0000000), wk = 0.0031746 k( 63) = ( 0.3800000 0.4965212 -0.0000000), wk = 0.0031746 k( 64) = ( 0.3733333 0.5080682 -0.0000000), wk = 0.0031746 k( 65) = ( 0.3666667 0.5196152 -0.0000000), wk = 0.0031746 k( 66) = ( 0.3600000 0.5311622 -0.0000000), wk = 0.0031746 k( 67) = ( 0.3533333 0.5427092 -0.0000000), wk = 0.0031746 k( 68) = ( 0.3466667 0.5542563 -0.0000000), wk = 0.0031746 k( 69) = ( 0.3400000 0.5658033 -0.0000000), wk = 0.0031746 k( 70) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0031746 k( 71) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0031746 k( 72) = ( 0.3265306 0.5655676 -0.0000000), wk = 0.0031746 k( 73) = ( 0.3197279 0.5537850 -0.0000000), wk = 0.0031746 k( 74) = ( 0.3129252 0.5420023 -0.0000000), wk = 0.0031746 k( 75) = ( 0.3061224 0.5302196 -0.0000000), wk = 0.0031746 k( 76) = ( 0.2993197 0.5184370 -0.0000000), wk = 0.0031746 k( 77) = ( 0.2925170 0.5066543 -0.0000000), wk = 0.0031746 k( 78) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0031746 k( 79) = ( 0.2789116 0.4830890 -0.0000000), wk = 0.0031746 k( 80) = ( 0.2721088 0.4713063 -0.0000000), wk = 0.0031746 k( 81) = ( 0.2653061 0.4595237 -0.0000000), wk = 0.0031746 k( 82) = ( 0.2585034 0.4477410 -0.0000000), wk = 0.0031746 k( 83) = ( 0.2517007 0.4359584 -0.0000000), wk = 0.0031746 k( 84) = ( 0.2448980 0.4241757 -0.0000000), wk = 0.0031746 k( 85) = ( 0.2380952 0.4123931 -0.0000000), wk = 0.0031746 k( 86) = ( 0.2312925 0.4006104 -0.0000000), wk = 0.0031746 k( 87) = ( 0.2244898 0.3888277 -0.0000000), wk = 0.0031746 k( 88) = ( 0.2176871 0.3770451 -0.0000000), wk = 0.0031746 k( 89) = ( 0.2108843 0.3652624 -0.0000000), wk = 0.0031746 k( 90) = ( 0.2040816 0.3534798 -0.0000000), wk = 0.0031746 k( 91) = ( 0.1972789 0.3416971 -0.0000000), wk = 0.0031746 k( 92) = ( 0.1904762 0.3299144 -0.0000000), wk = 0.0031746 k( 93) = ( 0.1836735 0.3181318 -0.0000000), wk = 0.0031746 k( 94) = ( 0.1768707 0.3063491 -0.0000000), wk = 0.0031746 k( 95) = ( 0.1700680 0.2945665 -0.0000000), wk = 0.0031746 k( 96) = ( 0.1632653 0.2827838 -0.0000000), wk = 0.0031746 k( 97) = ( 0.1564626 0.2710012 -0.0000000), wk = 0.0031746 k( 98) = ( 0.1496599 0.2592185 -0.0000000), wk = 0.0031746 k( 99) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0031746 k( 100) = ( 0.1360544 0.2356532 -0.0000000), wk = 0.0031746 k( 101) = ( 0.1292517 0.2238705 -0.0000000), wk = 0.0031746 k( 102) = ( 0.1224490 0.2120879 -0.0000000), wk = 0.0031746 k( 103) = ( 0.1156463 0.2003052 -0.0000000), wk = 0.0031746 k( 104) = ( 0.1088435 0.1885225 -0.0000000), wk = 0.0031746 k( 105) = ( 0.1020408 0.1767399 -0.0000000), wk = 0.0031746 k( 106) = ( 0.0952381 0.1649572 -0.0000000), wk = 0.0031746 k( 107) = ( 0.0884354 0.1531746 -0.0000000), wk = 0.0031746 k( 108) = ( 0.0816327 0.1413919 -0.0000000), wk = 0.0031746 k( 109) = ( 0.0748299 0.1296092 -0.0000000), wk = 0.0031746 k( 110) = ( 0.0680272 0.1178266 -0.0000000), wk = 0.0031746 k( 111) = ( 0.0612245 0.1060439 -0.0000000), wk = 0.0031746 k( 112) = ( 0.0544218 0.0942613 -0.0000000), wk = 0.0031746 k( 113) = ( 0.0476191 0.0824786 -0.0000000), wk = 0.0031746 k( 114) = ( 0.0408163 0.0706960 -0.0000000), wk = 0.0031746 k( 115) = ( 0.0340136 0.0589133 -0.0000000), wk = 0.0031746 k( 116) = ( 0.0272109 0.0471306 -0.0000000), wk = 0.0031746 k( 117) = ( 0.0204082 0.0353480 -0.0000000), wk = 0.0031746 k( 118) = ( 0.0136054 0.0235653 -0.0000000), wk = 0.0031746 k( 119) = ( 0.0068027 0.0117827 -0.0000000), wk = 0.0031746 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 122) = ( 0.0000000 0.0000000 0.0132886), wk = 0.0031746 k( 123) = ( 0.0000000 0.0000000 0.0265773), wk = 0.0031746 k( 124) = ( 0.0000000 0.0000000 0.0398659), wk = 0.0031746 k( 125) = ( 0.0000000 0.0000000 0.0531545), wk = 0.0031746 k( 126) = ( 0.0000000 0.0000000 0.0664431), wk = 0.0031746 k( 127) = ( 0.0000000 0.0000000 0.0797317), wk = 0.0031746 k( 128) = ( 0.0000000 0.0000000 0.0930204), wk = 0.0031746 k( 129) = ( 0.0000000 0.0000000 0.1063090), wk = 0.0031746 k( 130) = ( 0.0000000 0.0000000 0.1195976), wk = 0.0031746 k( 131) = ( 0.0000000 0.0000000 0.1328862), wk = 0.0031746 k( 132) = ( 0.0000000 0.0000000 0.1461749), wk = 0.0031746 k( 133) = ( 0.0000000 0.0000000 0.1594635), wk = 0.0031746 k( 134) = ( 0.0000000 0.0000000 0.1727521), wk = 0.0031746 k( 135) = ( 0.0000000 0.0000000 0.1860407), wk = 0.0031746 k( 136) = ( 0.0000000 0.0000000 0.1993294), wk = 0.0031746 k( 137) = ( 0.0000000 0.0000000 0.2126180), wk = 0.0031746 k( 138) = ( 0.0000000 0.0000000 0.2259066), wk = 0.0031746 k( 139) = ( 0.0000000 0.0000000 0.2391952), wk = 0.0031746 k( 140) = ( 0.0000000 0.0000000 0.2524839), wk = 0.0031746 k( 141) = ( 0.0000000 0.0000000 0.2657725), wk = 0.0031746 k( 142) = ( 0.0000000 0.0000000 0.2790611), wk = 0.0031746 k( 143) = ( 0.0000000 0.0000000 0.2923497), wk = 0.0031746 k( 144) = ( 0.0000000 0.0000000 0.3056384), wk = 0.0031746 k( 145) = ( 0.0000000 0.0000000 0.3189270), wk = 0.0031746 k( 146) = ( 0.0000000 0.0000000 0.3189270), wk = 0.0031746 k( 147) = ( 0.0116279 0.0067134 0.3189270), wk = 0.0031746 k( 148) = ( 0.0232558 0.0134267 0.3189270), wk = 0.0031746 k( 149) = ( 0.0348837 0.0201401 0.3189270), wk = 0.0031746 k( 150) = ( 0.0465116 0.0268535 0.3189270), wk = 0.0031746 k( 151) = ( 0.0581395 0.0335669 0.3189270), wk = 0.0031746 k( 152) = ( 0.0697674 0.0402803 0.3189270), wk = 0.0031746 k( 153) = ( 0.0813954 0.0469936 0.3189270), wk = 0.0031746 k( 154) = ( 0.0930233 0.0537070 0.3189270), wk = 0.0031746 k( 155) = ( 0.1046512 0.0604204 0.3189270), wk = 0.0031746 k( 156) = ( 0.1162791 0.0671338 0.3189270), wk = 0.0031746 k( 157) = ( 0.1279070 0.0738471 0.3189270), wk = 0.0031746 k( 158) = ( 0.1395349 0.0805605 0.3189270), wk = 0.0031746 k( 159) = ( 0.1511628 0.0872739 0.3189270), wk = 0.0031746 k( 160) = ( 0.1627907 0.0939873 0.3189270), wk = 0.0031746 k( 161) = ( 0.1744186 0.1007006 0.3189270), wk = 0.0031746 k( 162) = ( 0.1860465 0.1074140 0.3189270), wk = 0.0031746 k( 163) = ( 0.1976744 0.1141274 0.3189270), wk = 0.0031746 k( 164) = ( 0.2093023 0.1208408 0.3189270), wk = 0.0031746 k( 165) = ( 0.2209302 0.1275541 0.3189270), wk = 0.0031746 k( 166) = ( 0.2325581 0.1342675 0.3189270), wk = 0.0031746 k( 167) = ( 0.2441860 0.1409809 0.3189270), wk = 0.0031746 k( 168) = ( 0.2558140 0.1476943 0.3189270), wk = 0.0031746 k( 169) = ( 0.2674419 0.1544076 0.3189270), wk = 0.0031746 k( 170) = ( 0.2790698 0.1611210 0.3189270), wk = 0.0031746 k( 171) = ( 0.2906977 0.1678344 0.3189270), wk = 0.0031746 k( 172) = ( 0.3023256 0.1745478 0.3189270), wk = 0.0031746 k( 173) = ( 0.3139535 0.1812611 0.3189270), wk = 0.0031746 k( 174) = ( 0.3255814 0.1879745 0.3189270), wk = 0.0031746 k( 175) = ( 0.3372093 0.1946879 0.3189270), wk = 0.0031746 k( 176) = ( 0.3488372 0.2014013 0.3189270), wk = 0.0031746 k( 177) = ( 0.3604651 0.2081146 0.3189270), wk = 0.0031746 k( 178) = ( 0.3720930 0.2148280 0.3189270), wk = 0.0031746 k( 179) = ( 0.3837209 0.2215414 0.3189270), wk = 0.0031746 k( 180) = ( 0.3953488 0.2282548 0.3189270), wk = 0.0031746 k( 181) = ( 0.4069767 0.2349681 0.3189270), wk = 0.0031746 k( 182) = ( 0.4186047 0.2416815 0.3189270), wk = 0.0031746 k( 183) = ( 0.4302326 0.2483949 0.3189270), wk = 0.0031746 k( 184) = ( 0.4418605 0.2551083 0.3189270), wk = 0.0031746 k( 185) = ( 0.4534884 0.2618216 0.3189270), wk = 0.0031746 k( 186) = ( 0.4651163 0.2685350 0.3189270), wk = 0.0031746 k( 187) = ( 0.4767442 0.2752484 0.3189270), wk = 0.0031746 k( 188) = ( 0.4883721 0.2819618 0.3189270), wk = 0.0031746 k( 189) = ( 0.5000000 0.2886751 0.3189270), wk = 0.0031746 k( 190) = ( 0.5000000 0.2886751 0.3189270), wk = 0.0031746 k( 191) = ( 0.4933333 0.3002221 0.3189270), wk = 0.0031746 k( 192) = ( 0.4866667 0.3117692 0.3189270), wk = 0.0031746 k( 193) = ( 0.4800000 0.3233162 0.3189270), wk = 0.0031746 k( 194) = ( 0.4733333 0.3348632 0.3189270), wk = 0.0031746 k( 195) = ( 0.4666667 0.3464102 0.3189270), wk = 0.0031746 k( 196) = ( 0.4600000 0.3579572 0.3189270), wk = 0.0031746 k( 197) = ( 0.4533333 0.3695042 0.3189270), wk = 0.0031746 k( 198) = ( 0.4466667 0.3810512 0.3189270), wk = 0.0031746 k( 199) = ( 0.4400000 0.3925982 0.3189270), wk = 0.0031746 k( 200) = ( 0.4333333 0.4041452 0.3189270), wk = 0.0031746 k( 201) = ( 0.4266667 0.4156922 0.3189270), wk = 0.0031746 k( 202) = ( 0.4200000 0.4272392 0.3189270), wk = 0.0031746 k( 203) = ( 0.4133333 0.4387862 0.3189270), wk = 0.0031746 k( 204) = ( 0.4066667 0.4503332 0.3189270), wk = 0.0031746 k( 205) = ( 0.4000000 0.4618802 0.3189270), wk = 0.0031746 k( 206) = ( 0.3933333 0.4734272 0.3189270), wk = 0.0031746 k( 207) = ( 0.3866667 0.4849742 0.3189270), wk = 0.0031746 k( 208) = ( 0.3800000 0.4965212 0.3189270), wk = 0.0031746 k( 209) = ( 0.3733333 0.5080682 0.3189270), wk = 0.0031746 k( 210) = ( 0.3666667 0.5196152 0.3189270), wk = 0.0031746 k( 211) = ( 0.3600000 0.5311622 0.3189270), wk = 0.0031746 k( 212) = ( 0.3533333 0.5427092 0.3189270), wk = 0.0031746 k( 213) = ( 0.3466667 0.5542563 0.3189270), wk = 0.0031746 k( 214) = ( 0.3400000 0.5658033 0.3189270), wk = 0.0031746 k( 215) = ( 0.3333333 0.5773503 0.3189270), wk = 0.0031746 k( 216) = ( 0.3333333 0.5773503 0.3189270), wk = 0.0031746 k( 217) = ( 0.3265306 0.5655676 0.3189270), wk = 0.0031746 k( 218) = ( 0.3197279 0.5537850 0.3189270), wk = 0.0031746 k( 219) = ( 0.3129252 0.5420023 0.3189270), wk = 0.0031746 k( 220) = ( 0.3061224 0.5302196 0.3189270), wk = 0.0031746 k( 221) = ( 0.2993197 0.5184370 0.3189270), wk = 0.0031746 k( 222) = ( 0.2925170 0.5066543 0.3189270), wk = 0.0031746 k( 223) = ( 0.2857143 0.4948717 0.3189270), wk = 0.0031746 k( 224) = ( 0.2789116 0.4830890 0.3189270), wk = 0.0031746 k( 225) = ( 0.2721088 0.4713063 0.3189270), wk = 0.0031746 k( 226) = ( 0.2653061 0.4595237 0.3189270), wk = 0.0031746 k( 227) = ( 0.2585034 0.4477410 0.3189270), wk = 0.0031746 k( 228) = ( 0.2517007 0.4359584 0.3189270), wk = 0.0031746 k( 229) = ( 0.2448980 0.4241757 0.3189270), wk = 0.0031746 k( 230) = ( 0.2380952 0.4123931 0.3189270), wk = 0.0031746 k( 231) = ( 0.2312925 0.4006104 0.3189270), wk = 0.0031746 k( 232) = ( 0.2244898 0.3888277 0.3189270), wk = 0.0031746 k( 233) = ( 0.2176871 0.3770451 0.3189270), wk = 0.0031746 k( 234) = ( 0.2108843 0.3652624 0.3189270), wk = 0.0031746 k( 235) = ( 0.2040816 0.3534798 0.3189270), wk = 0.0031746 k( 236) = ( 0.1972789 0.3416971 0.3189270), wk = 0.0031746 k( 237) = ( 0.1904762 0.3299144 0.3189270), wk = 0.0031746 k( 238) = ( 0.1836735 0.3181318 0.3189270), wk = 0.0031746 k( 239) = ( 0.1768707 0.3063491 0.3189270), wk = 0.0031746 k( 240) = ( 0.1700680 0.2945665 0.3189270), wk = 0.0031746 k( 241) = ( 0.1632653 0.2827838 0.3189270), wk = 0.0031746 k( 242) = ( 0.1564626 0.2710012 0.3189270), wk = 0.0031746 k( 243) = ( 0.1496599 0.2592185 0.3189270), wk = 0.0031746 k( 244) = ( 0.1428571 0.2474358 0.3189270), wk = 0.0031746 k( 245) = ( 0.1360544 0.2356532 0.3189270), wk = 0.0031746 k( 246) = ( 0.1292517 0.2238705 0.3189270), wk = 0.0031746 k( 247) = ( 0.1224490 0.2120879 0.3189270), wk = 0.0031746 k( 248) = ( 0.1156463 0.2003052 0.3189270), wk = 0.0031746 k( 249) = ( 0.1088435 0.1885225 0.3189270), wk = 0.0031746 k( 250) = ( 0.1020408 0.1767399 0.3189270), wk = 0.0031746 k( 251) = ( 0.0952381 0.1649572 0.3189270), wk = 0.0031746 k( 252) = ( 0.0884354 0.1531746 0.3189270), wk = 0.0031746 k( 253) = ( 0.0816327 0.1413919 0.3189270), wk = 0.0031746 k( 254) = ( 0.0748299 0.1296092 0.3189270), wk = 0.0031746 k( 255) = ( 0.0680272 0.1178266 0.3189270), wk = 0.0031746 k( 256) = ( 0.0612245 0.1060439 0.3189270), wk = 0.0031746 k( 257) = ( 0.0544218 0.0942613 0.3189270), wk = 0.0031746 k( 258) = ( 0.0476191 0.0824786 0.3189270), wk = 0.0031746 k( 259) = ( 0.0408163 0.0706960 0.3189270), wk = 0.0031746 k( 260) = ( 0.0340136 0.0589133 0.3189270), wk = 0.0031746 k( 261) = ( 0.0272109 0.0471306 0.3189270), wk = 0.0031746 k( 262) = ( 0.0204082 0.0353480 0.3189270), wk = 0.0031746 k( 263) = ( 0.0136054 0.0235653 0.3189270), wk = 0.0031746 k( 264) = ( 0.0068027 0.0117827 0.3189270), wk = 0.0031746 k( 265) = ( 0.0000000 0.0000000 0.3189270), wk = 0.0031746 k( 266) = ( 0.5000000 0.2886751 0.3189270), wk = 0.0031746 k( 267) = ( 0.5000000 0.2886751 0.3056384), wk = 0.0031746 k( 268) = ( 0.5000000 0.2886751 0.2923497), wk = 0.0031746 k( 269) = ( 0.5000000 0.2886751 0.2790611), wk = 0.0031746 k( 270) = ( 0.5000000 0.2886751 0.2657725), wk = 0.0031746 k( 271) = ( 0.5000000 0.2886751 0.2524839), wk = 0.0031746 k( 272) = ( 0.5000000 0.2886751 0.2391952), wk = 0.0031746 k( 273) = ( 0.5000000 0.2886751 0.2259066), wk = 0.0031746 k( 274) = ( 0.5000000 0.2886751 0.2126180), wk = 0.0031746 k( 275) = ( 0.5000000 0.2886751 0.1993294), wk = 0.0031746 k( 276) = ( 0.5000000 0.2886751 0.1860407), wk = 0.0031746 k( 277) = ( 0.5000000 0.2886751 0.1727521), wk = 0.0031746 k( 278) = ( 0.5000000 0.2886751 0.1594635), wk = 0.0031746 k( 279) = ( 0.5000000 0.2886751 0.1461749), wk = 0.0031746 k( 280) = ( 0.5000000 0.2886751 0.1328862), wk = 0.0031746 k( 281) = ( 0.5000000 0.2886751 0.1195976), wk = 0.0031746 k( 282) = ( 0.5000000 0.2886751 0.1063090), wk = 0.0031746 k( 283) = ( 0.5000000 0.2886751 0.0930204), wk = 0.0031746 k( 284) = ( 0.5000000 0.2886751 0.0797317), wk = 0.0031746 k( 285) = ( 0.5000000 0.2886751 0.0664431), wk = 0.0031746 k( 286) = ( 0.5000000 0.2886751 0.0531545), wk = 0.0031746 k( 287) = ( 0.5000000 0.2886751 0.0398659), wk = 0.0031746 k( 288) = ( 0.5000000 0.2886751 0.0265773), wk = 0.0031746 k( 289) = ( 0.5000000 0.2886751 0.0132886), wk = 0.0031746 k( 290) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0031746 k( 291) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0031746 k( 292) = ( 0.3333333 0.5773503 0.0132886), wk = 0.0031746 k( 293) = ( 0.3333333 0.5773503 0.0265773), wk = 0.0031746 k( 294) = ( 0.3333333 0.5773503 0.0398659), wk = 0.0031746 k( 295) = ( 0.3333333 0.5773503 0.0531545), wk = 0.0031746 k( 296) = ( 0.3333333 0.5773503 0.0664431), wk = 0.0031746 k( 297) = ( 0.3333333 0.5773503 0.0797317), wk = 0.0031746 k( 298) = ( 0.3333333 0.5773503 0.0930204), wk = 0.0031746 k( 299) = ( 0.3333333 0.5773503 0.1063090), wk = 0.0031746 k( 300) = ( 0.3333333 0.5773503 0.1195976), wk = 0.0031746 k( 301) = ( 0.3333333 0.5773503 0.1328862), wk = 0.0031746 k( 302) = ( 0.3333333 0.5773503 0.1461749), wk = 0.0031746 k( 303) = ( 0.3333333 0.5773503 0.1594635), wk = 0.0031746 k( 304) = ( 0.3333333 0.5773503 0.1727521), wk = 0.0031746 k( 305) = ( 0.3333333 0.5773503 0.1860407), wk = 0.0031746 k( 306) = ( 0.3333333 0.5773503 0.1993294), wk = 0.0031746 k( 307) = ( 0.3333333 0.5773503 0.2126180), wk = 0.0031746 k( 308) = ( 0.3333333 0.5773503 0.2259066), wk = 0.0031746 k( 309) = ( 0.3333333 0.5773503 0.2391952), wk = 0.0031746 k( 310) = ( 0.3333333 0.5773503 0.2524839), wk = 0.0031746 k( 311) = ( 0.3333333 0.5773503 0.2657725), wk = 0.0031746 k( 312) = ( 0.3333333 0.5773503 0.2790611), wk = 0.0031746 k( 313) = ( 0.3333333 0.5773503 0.2923497), wk = 0.0031746 k( 314) = ( 0.3333333 0.5773503 0.3056384), wk = 0.0031746 k( 315) = ( 0.3333333 0.5773503 0.3189270), wk = 0.0031746 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 2) = ( 0.0116279 0.0000000 0.0000000), wk = 0.0031746 k( 3) = ( 0.0232558 0.0000000 0.0000000), wk = 0.0031746 k( 4) = ( 0.0348837 0.0000000 -0.0000000), wk = 0.0031746 k( 5) = ( 0.0465116 0.0000000 -0.0000000), wk = 0.0031746 k( 6) = ( 0.0581395 0.0000000 0.0000000), wk = 0.0031746 k( 7) = ( 0.0697674 0.0000000 -0.0000000), wk = 0.0031746 k( 8) = ( 0.0813954 0.0000000 -0.0000000), wk = 0.0031746 k( 9) = ( 0.0930233 0.0000000 -0.0000000), wk = 0.0031746 k( 10) = ( 0.1046512 0.0000000 0.0000000), wk = 0.0031746 k( 11) = ( 0.1162791 0.0000000 0.0000000), wk = 0.0031746 k( 12) = ( 0.1279070 0.0000000 0.0000000), wk = 0.0031746 k( 13) = ( 0.1395349 0.0000000 -0.0000000), wk = 0.0031746 k( 14) = ( 0.1511628 0.0000000 0.0000000), wk = 0.0031746 k( 15) = ( 0.1627907 0.0000000 -0.0000000), wk = 0.0031746 k( 16) = ( 0.1744186 0.0000000 0.0000000), wk = 0.0031746 k( 17) = ( 0.1860465 0.0000000 0.0000000), wk = 0.0031746 k( 18) = ( 0.1976744 0.0000000 0.0000000), wk = 0.0031746 k( 19) = ( 0.2093023 0.0000000 0.0000000), wk = 0.0031746 k( 20) = ( 0.2209302 0.0000000 0.0000000), wk = 0.0031746 k( 21) = ( 0.2325581 0.0000000 0.0000000), wk = 0.0031746 k( 22) = ( 0.2441860 0.0000000 -0.0000000), wk = 0.0031746 k( 23) = ( 0.2558140 -0.0000000 0.0000000), wk = 0.0031746 k( 24) = ( 0.2674419 0.0000000 0.0000000), wk = 0.0031746 k( 25) = ( 0.2790698 -0.0000000 0.0000000), wk = 0.0031746 k( 26) = ( 0.2906977 -0.0000000 -0.0000000), wk = 0.0031746 k( 27) = ( 0.3023256 0.0000000 0.0000000), wk = 0.0031746 k( 28) = ( 0.3139535 0.0000000 0.0000000), wk = 0.0031746 k( 29) = ( 0.3255814 0.0000000 -0.0000000), wk = 0.0031746 k( 30) = ( 0.3372093 0.0000000 0.0000000), wk = 0.0031746 k( 31) = ( 0.3488372 0.0000000 0.0000000), wk = 0.0031746 k( 32) = ( 0.3604651 0.0000000 0.0000000), wk = 0.0031746 k( 33) = ( 0.3720930 0.0000000 0.0000000), wk = 0.0031746 k( 34) = ( 0.3837209 -0.0000000 0.0000000), wk = 0.0031746 k( 35) = ( 0.3953488 0.0000000 0.0000000), wk = 0.0031746 k( 36) = ( 0.4069767 0.0000000 0.0000000), wk = 0.0031746 k( 37) = ( 0.4186047 0.0000000 0.0000000), wk = 0.0031746 k( 38) = ( 0.4302326 0.0000000 0.0000000), wk = 0.0031746 k( 39) = ( 0.4418605 0.0000000 0.0000000), wk = 0.0031746 k( 40) = ( 0.4534884 -0.0000000 0.0000000), wk = 0.0031746 k( 41) = ( 0.4651163 0.0000000 0.0000000), wk = 0.0031746 k( 42) = ( 0.4767442 0.0000000 0.0000000), wk = 0.0031746 k( 43) = ( 0.4883721 0.0000000 0.0000000), wk = 0.0031746 k( 44) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031746 k( 45) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031746 k( 46) = ( 0.4933333 0.0133333 -0.0000000), wk = 0.0031746 k( 47) = ( 0.4866667 0.0266667 0.0000000), wk = 0.0031746 k( 48) = ( 0.4800000 0.0400000 0.0000000), wk = 0.0031746 k( 49) = ( 0.4733333 0.0533333 0.0000000), wk = 0.0031746 k( 50) = ( 0.4666667 0.0666667 0.0000000), wk = 0.0031746 k( 51) = ( 0.4600000 0.0800000 0.0000000), wk = 0.0031746 k( 52) = ( 0.4533333 0.0933333 0.0000000), wk = 0.0031746 k( 53) = ( 0.4466667 0.1066667 0.0000000), wk = 0.0031746 k( 54) = ( 0.4400000 0.1200000 0.0000000), wk = 0.0031746 k( 55) = ( 0.4333333 0.1333333 0.0000000), wk = 0.0031746 k( 56) = ( 0.4266667 0.1466667 0.0000000), wk = 0.0031746 k( 57) = ( 0.4200000 0.1600000 -0.0000000), wk = 0.0031746 k( 58) = ( 0.4133333 0.1733333 0.0000000), wk = 0.0031746 k( 59) = ( 0.4066667 0.1866667 0.0000000), wk = 0.0031746 k( 60) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0031746 k( 61) = ( 0.3933333 0.2133333 0.0000000), wk = 0.0031746 k( 62) = ( 0.3866667 0.2266667 0.0000000), wk = 0.0031746 k( 63) = ( 0.3800000 0.2400000 -0.0000000), wk = 0.0031746 k( 64) = ( 0.3733333 0.2533333 0.0000000), wk = 0.0031746 k( 65) = ( 0.3666667 0.2666667 -0.0000000), wk = 0.0031746 k( 66) = ( 0.3600000 0.2800000 0.0000000), wk = 0.0031746 k( 67) = ( 0.3533333 0.2933333 0.0000000), wk = 0.0031746 k( 68) = ( 0.3466667 0.3066667 0.0000000), wk = 0.0031746 k( 69) = ( 0.3400000 0.3200000 0.0000000), wk = 0.0031746 k( 70) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0031746 k( 71) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0031746 k( 72) = ( 0.3265306 0.3265306 -0.0000000), wk = 0.0031746 k( 73) = ( 0.3197279 0.3197279 -0.0000000), wk = 0.0031746 k( 74) = ( 0.3129252 0.3129252 0.0000000), wk = 0.0031746 k( 75) = ( 0.3061224 0.3061224 0.0000000), wk = 0.0031746 k( 76) = ( 0.2993197 0.2993197 0.0000000), wk = 0.0031746 k( 77) = ( 0.2925170 0.2925170 0.0000000), wk = 0.0031746 k( 78) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0031746 k( 79) = ( 0.2789116 0.2789116 0.0000000), wk = 0.0031746 k( 80) = ( 0.2721088 0.2721088 0.0000000), wk = 0.0031746 k( 81) = ( 0.2653061 0.2653061 0.0000000), wk = 0.0031746 k( 82) = ( 0.2585034 0.2585034 0.0000000), wk = 0.0031746 k( 83) = ( 0.2517007 0.2517007 -0.0000000), wk = 0.0031746 k( 84) = ( 0.2448980 0.2448980 0.0000000), wk = 0.0031746 k( 85) = ( 0.2380952 0.2380952 0.0000000), wk = 0.0031746 k( 86) = ( 0.2312925 0.2312925 0.0000000), wk = 0.0031746 k( 87) = ( 0.2244898 0.2244898 -0.0000000), wk = 0.0031746 k( 88) = ( 0.2176871 0.2176871 0.0000000), wk = 0.0031746 k( 89) = ( 0.2108843 0.2108844 0.0000000), wk = 0.0031746 k( 90) = ( 0.2040816 0.2040816 -0.0000000), wk = 0.0031746 k( 91) = ( 0.1972789 0.1972789 0.0000000), wk = 0.0031746 k( 92) = ( 0.1904762 0.1904762 0.0000000), wk = 0.0031746 k( 93) = ( 0.1836735 0.1836735 0.0000000), wk = 0.0031746 k( 94) = ( 0.1768707 0.1768708 0.0000000), wk = 0.0031746 k( 95) = ( 0.1700680 0.1700680 -0.0000000), wk = 0.0031746 k( 96) = ( 0.1632653 0.1632653 0.0000000), wk = 0.0031746 k( 97) = ( 0.1564626 0.1564626 0.0000000), wk = 0.0031746 k( 98) = ( 0.1496599 0.1496599 0.0000000), wk = 0.0031746 k( 99) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0031746 k( 100) = ( 0.1360544 0.1360544 0.0000000), wk = 0.0031746 k( 101) = ( 0.1292517 0.1292517 0.0000000), wk = 0.0031746 k( 102) = ( 0.1224490 0.1224490 0.0000000), wk = 0.0031746 k( 103) = ( 0.1156463 0.1156463 0.0000000), wk = 0.0031746 k( 104) = ( 0.1088435 0.1088435 -0.0000000), wk = 0.0031746 k( 105) = ( 0.1020408 0.1020408 0.0000000), wk = 0.0031746 k( 106) = ( 0.0952381 0.0952381 0.0000000), wk = 0.0031746 k( 107) = ( 0.0884354 0.0884354 0.0000000), wk = 0.0031746 k( 108) = ( 0.0816327 0.0816327 0.0000000), wk = 0.0031746 k( 109) = ( 0.0748299 0.0748299 0.0000000), wk = 0.0031746 k( 110) = ( 0.0680272 0.0680272 0.0000000), wk = 0.0031746 k( 111) = ( 0.0612245 0.0612245 0.0000000), wk = 0.0031746 k( 112) = ( 0.0544218 0.0544218 -0.0000000), wk = 0.0031746 k( 113) = ( 0.0476191 0.0476191 0.0000000), wk = 0.0031746 k( 114) = ( 0.0408163 0.0408163 0.0000000), wk = 0.0031746 k( 115) = ( 0.0340136 0.0340136 0.0000000), wk = 0.0031746 k( 116) = ( 0.0272109 0.0272109 0.0000000), wk = 0.0031746 k( 117) = ( 0.0204082 0.0204082 0.0000000), wk = 0.0031746 k( 118) = ( 0.0136054 0.0136054 0.0000000), wk = 0.0031746 k( 119) = ( 0.0068027 0.0068027 0.0000000), wk = 0.0031746 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 122) = ( 0.0000000 0.0000000 0.0208333), wk = 0.0031746 k( 123) = ( 0.0000000 0.0000000 0.0416667), wk = 0.0031746 k( 124) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0031746 k( 125) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0031746 k( 126) = ( 0.0000000 0.0000000 0.1041667), wk = 0.0031746 k( 127) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0031746 k( 128) = ( 0.0000000 0.0000000 0.1458333), wk = 0.0031746 k( 129) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0031746 k( 130) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0031746 k( 131) = ( 0.0000000 0.0000000 0.2083333), wk = 0.0031746 k( 132) = ( 0.0000000 0.0000000 0.2291667), wk = 0.0031746 k( 133) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0031746 k( 134) = ( 0.0000000 0.0000000 0.2708333), wk = 0.0031746 k( 135) = ( 0.0000000 0.0000000 0.2916667), wk = 0.0031746 k( 136) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0031746 k( 137) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0031746 k( 138) = ( 0.0000000 0.0000000 0.3541667), wk = 0.0031746 k( 139) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0031746 k( 140) = ( 0.0000000 0.0000000 0.3958333), wk = 0.0031746 k( 141) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0031746 k( 142) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0031746 k( 143) = ( 0.0000000 0.0000000 0.4583333), wk = 0.0031746 k( 144) = ( 0.0000000 0.0000000 0.4791667), wk = 0.0031746 k( 145) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031746 k( 146) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031746 k( 147) = ( 0.0116279 0.0000000 0.5000000), wk = 0.0031746 k( 148) = ( 0.0232558 0.0000000 0.5000000), wk = 0.0031746 k( 149) = ( 0.0348837 0.0000000 0.5000000), wk = 0.0031746 k( 150) = ( 0.0465116 0.0000000 0.5000000), wk = 0.0031746 k( 151) = ( 0.0581395 0.0000000 0.5000000), wk = 0.0031746 k( 152) = ( 0.0697674 0.0000000 0.5000000), wk = 0.0031746 k( 153) = ( 0.0813954 0.0000000 0.5000000), wk = 0.0031746 k( 154) = ( 0.0930233 0.0000000 0.5000000), wk = 0.0031746 k( 155) = ( 0.1046512 0.0000000 0.5000000), wk = 0.0031746 k( 156) = ( 0.1162791 0.0000000 0.5000000), wk = 0.0031746 k( 157) = ( 0.1279070 0.0000000 0.5000000), wk = 0.0031746 k( 158) = ( 0.1395349 0.0000000 0.5000000), wk = 0.0031746 k( 159) = ( 0.1511628 0.0000000 0.5000000), wk = 0.0031746 k( 160) = ( 0.1627907 0.0000000 0.5000000), wk = 0.0031746 k( 161) = ( 0.1744186 0.0000000 0.5000000), wk = 0.0031746 k( 162) = ( 0.1860465 0.0000000 0.5000000), wk = 0.0031746 k( 163) = ( 0.1976744 0.0000000 0.5000000), wk = 0.0031746 k( 164) = ( 0.2093023 0.0000000 0.5000000), wk = 0.0031746 k( 165) = ( 0.2209302 0.0000000 0.5000000), wk = 0.0031746 k( 166) = ( 0.2325581 0.0000000 0.5000000), wk = 0.0031746 k( 167) = ( 0.2441860 0.0000000 0.5000000), wk = 0.0031746 k( 168) = ( 0.2558140 -0.0000000 0.5000000), wk = 0.0031746 k( 169) = ( 0.2674419 0.0000000 0.5000000), wk = 0.0031746 k( 170) = ( 0.2790698 -0.0000000 0.5000000), wk = 0.0031746 k( 171) = ( 0.2906977 -0.0000000 0.5000000), wk = 0.0031746 k( 172) = ( 0.3023256 0.0000000 0.5000000), wk = 0.0031746 k( 173) = ( 0.3139535 0.0000000 0.5000000), wk = 0.0031746 k( 174) = ( 0.3255814 0.0000000 0.5000000), wk = 0.0031746 k( 175) = ( 0.3372093 0.0000000 0.5000000), wk = 0.0031746 k( 176) = ( 0.3488372 0.0000000 0.5000000), wk = 0.0031746 k( 177) = ( 0.3604651 0.0000000 0.5000000), wk = 0.0031746 k( 178) = ( 0.3720930 0.0000000 0.5000000), wk = 0.0031746 k( 179) = ( 0.3837209 -0.0000000 0.5000000), wk = 0.0031746 k( 180) = ( 0.3953488 0.0000000 0.5000000), wk = 0.0031746 k( 181) = ( 0.4069767 0.0000000 0.5000000), wk = 0.0031746 k( 182) = ( 0.4186047 0.0000000 0.5000000), wk = 0.0031746 k( 183) = ( 0.4302326 0.0000000 0.5000000), wk = 0.0031746 k( 184) = ( 0.4418605 0.0000000 0.5000000), wk = 0.0031746 k( 185) = ( 0.4534884 -0.0000000 0.5000000), wk = 0.0031746 k( 186) = ( 0.4651163 0.0000000 0.5000000), wk = 0.0031746 k( 187) = ( 0.4767442 0.0000000 0.5000000), wk = 0.0031746 k( 188) = ( 0.4883721 0.0000000 0.5000000), wk = 0.0031746 k( 189) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031746 k( 190) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031746 k( 191) = ( 0.4933333 0.0133333 0.5000000), wk = 0.0031746 k( 192) = ( 0.4866667 0.0266667 0.5000000), wk = 0.0031746 k( 193) = ( 0.4800000 0.0400000 0.5000000), wk = 0.0031746 k( 194) = ( 0.4733333 0.0533333 0.5000000), wk = 0.0031746 k( 195) = ( 0.4666667 0.0666667 0.5000000), wk = 0.0031746 k( 196) = ( 0.4600000 0.0800000 0.5000000), wk = 0.0031746 k( 197) = ( 0.4533333 0.0933333 0.5000000), wk = 0.0031746 k( 198) = ( 0.4466667 0.1066667 0.5000000), wk = 0.0031746 k( 199) = ( 0.4400000 0.1200000 0.5000000), wk = 0.0031746 k( 200) = ( 0.4333333 0.1333333 0.5000000), wk = 0.0031746 k( 201) = ( 0.4266667 0.1466667 0.5000000), wk = 0.0031746 k( 202) = ( 0.4200000 0.1600000 0.5000000), wk = 0.0031746 k( 203) = ( 0.4133333 0.1733333 0.5000000), wk = 0.0031746 k( 204) = ( 0.4066667 0.1866667 0.5000000), wk = 0.0031746 k( 205) = ( 0.4000000 0.2000000 0.5000000), wk = 0.0031746 k( 206) = ( 0.3933333 0.2133333 0.5000000), wk = 0.0031746 k( 207) = ( 0.3866667 0.2266667 0.5000000), wk = 0.0031746 k( 208) = ( 0.3800000 0.2400000 0.5000000), wk = 0.0031746 k( 209) = ( 0.3733333 0.2533333 0.5000000), wk = 0.0031746 k( 210) = ( 0.3666667 0.2666667 0.5000000), wk = 0.0031746 k( 211) = ( 0.3600000 0.2800000 0.5000000), wk = 0.0031746 k( 212) = ( 0.3533333 0.2933333 0.5000000), wk = 0.0031746 k( 213) = ( 0.3466667 0.3066667 0.5000000), wk = 0.0031746 k( 214) = ( 0.3400000 0.3200000 0.5000000), wk = 0.0031746 k( 215) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0031746 k( 216) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0031746 k( 217) = ( 0.3265306 0.3265306 0.5000000), wk = 0.0031746 k( 218) = ( 0.3197279 0.3197279 0.5000000), wk = 0.0031746 k( 219) = ( 0.3129252 0.3129252 0.5000000), wk = 0.0031746 k( 220) = ( 0.3061224 0.3061224 0.5000000), wk = 0.0031746 k( 221) = ( 0.2993197 0.2993197 0.5000000), wk = 0.0031746 k( 222) = ( 0.2925170 0.2925170 0.5000000), wk = 0.0031746 k( 223) = ( 0.2857143 0.2857143 0.5000000), wk = 0.0031746 k( 224) = ( 0.2789116 0.2789116 0.5000000), wk = 0.0031746 k( 225) = ( 0.2721088 0.2721088 0.5000000), wk = 0.0031746 k( 226) = ( 0.2653061 0.2653061 0.5000000), wk = 0.0031746 k( 227) = ( 0.2585034 0.2585034 0.5000000), wk = 0.0031746 k( 228) = ( 0.2517007 0.2517007 0.5000000), wk = 0.0031746 k( 229) = ( 0.2448980 0.2448980 0.5000000), wk = 0.0031746 k( 230) = ( 0.2380952 0.2380952 0.5000000), wk = 0.0031746 k( 231) = ( 0.2312925 0.2312925 0.5000000), wk = 0.0031746 k( 232) = ( 0.2244898 0.2244898 0.5000000), wk = 0.0031746 k( 233) = ( 0.2176871 0.2176871 0.5000000), wk = 0.0031746 k( 234) = ( 0.2108843 0.2108844 0.5000000), wk = 0.0031746 k( 235) = ( 0.2040816 0.2040816 0.5000000), wk = 0.0031746 k( 236) = ( 0.1972789 0.1972789 0.5000000), wk = 0.0031746 k( 237) = ( 0.1904762 0.1904762 0.5000000), wk = 0.0031746 k( 238) = ( 0.1836735 0.1836735 0.5000000), wk = 0.0031746 k( 239) = ( 0.1768707 0.1768708 0.5000000), wk = 0.0031746 k( 240) = ( 0.1700680 0.1700680 0.5000000), wk = 0.0031746 k( 241) = ( 0.1632653 0.1632653 0.5000000), wk = 0.0031746 k( 242) = ( 0.1564626 0.1564626 0.5000000), wk = 0.0031746 k( 243) = ( 0.1496599 0.1496599 0.5000000), wk = 0.0031746 k( 244) = ( 0.1428571 0.1428571 0.5000000), wk = 0.0031746 k( 245) = ( 0.1360544 0.1360544 0.5000000), wk = 0.0031746 k( 246) = ( 0.1292517 0.1292517 0.5000000), wk = 0.0031746 k( 247) = ( 0.1224490 0.1224490 0.5000000), wk = 0.0031746 k( 248) = ( 0.1156463 0.1156463 0.5000000), wk = 0.0031746 k( 249) = ( 0.1088435 0.1088435 0.5000000), wk = 0.0031746 k( 250) = ( 0.1020408 0.1020408 0.5000000), wk = 0.0031746 k( 251) = ( 0.0952381 0.0952381 0.5000000), wk = 0.0031746 k( 252) = ( 0.0884354 0.0884354 0.5000000), wk = 0.0031746 k( 253) = ( 0.0816327 0.0816327 0.5000000), wk = 0.0031746 k( 254) = ( 0.0748299 0.0748299 0.5000000), wk = 0.0031746 k( 255) = ( 0.0680272 0.0680272 0.5000000), wk = 0.0031746 k( 256) = ( 0.0612245 0.0612245 0.5000000), wk = 0.0031746 k( 257) = ( 0.0544218 0.0544218 0.5000000), wk = 0.0031746 k( 258) = ( 0.0476191 0.0476191 0.5000000), wk = 0.0031746 k( 259) = ( 0.0408163 0.0408163 0.5000000), wk = 0.0031746 k( 260) = ( 0.0340136 0.0340136 0.5000000), wk = 0.0031746 k( 261) = ( 0.0272109 0.0272109 0.5000000), wk = 0.0031746 k( 262) = ( 0.0204082 0.0204082 0.5000000), wk = 0.0031746 k( 263) = ( 0.0136054 0.0136054 0.5000000), wk = 0.0031746 k( 264) = ( 0.0068027 0.0068027 0.5000000), wk = 0.0031746 k( 265) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031746 k( 266) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031746 k( 267) = ( 0.5000000 0.0000000 0.4791667), wk = 0.0031746 k( 268) = ( 0.5000000 0.0000000 0.4583333), wk = 0.0031746 k( 269) = ( 0.5000000 0.0000000 0.4375000), wk = 0.0031746 k( 270) = ( 0.5000000 0.0000000 0.4166667), wk = 0.0031746 k( 271) = ( 0.5000000 0.0000000 0.3958333), wk = 0.0031746 k( 272) = ( 0.5000000 0.0000000 0.3750000), wk = 0.0031746 k( 273) = ( 0.5000000 0.0000000 0.3541667), wk = 0.0031746 k( 274) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0031746 k( 275) = ( 0.5000000 0.0000000 0.3125000), wk = 0.0031746 k( 276) = ( 0.5000000 0.0000000 0.2916667), wk = 0.0031746 k( 277) = ( 0.5000000 0.0000000 0.2708333), wk = 0.0031746 k( 278) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0031746 k( 279) = ( 0.5000000 0.0000000 0.2291667), wk = 0.0031746 k( 280) = ( 0.5000000 0.0000000 0.2083333), wk = 0.0031746 k( 281) = ( 0.5000000 0.0000000 0.1875000), wk = 0.0031746 k( 282) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0031746 k( 283) = ( 0.5000000 0.0000000 0.1458333), wk = 0.0031746 k( 284) = ( 0.5000000 0.0000000 0.1250000), wk = 0.0031746 k( 285) = ( 0.5000000 0.0000000 0.1041667), wk = 0.0031746 k( 286) = ( 0.5000000 0.0000000 0.0833333), wk = 0.0031746 k( 287) = ( 0.5000000 0.0000000 0.0625000), wk = 0.0031746 k( 288) = ( 0.5000000 0.0000000 0.0416667), wk = 0.0031746 k( 289) = ( 0.5000000 0.0000000 0.0208333), wk = 0.0031746 k( 290) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031746 k( 291) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0031746 k( 292) = ( 0.3333333 0.3333333 0.0208333), wk = 0.0031746 k( 293) = ( 0.3333333 0.3333333 0.0416667), wk = 0.0031746 k( 294) = ( 0.3333333 0.3333333 0.0625000), wk = 0.0031746 k( 295) = ( 0.3333333 0.3333333 0.0833333), wk = 0.0031746 k( 296) = ( 0.3333333 0.3333333 0.1041667), wk = 0.0031746 k( 297) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0031746 k( 298) = ( 0.3333333 0.3333333 0.1458333), wk = 0.0031746 k( 299) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0031746 k( 300) = ( 0.3333333 0.3333333 0.1875000), wk = 0.0031746 k( 301) = ( 0.3333333 0.3333333 0.2083333), wk = 0.0031746 k( 302) = ( 0.3333333 0.3333333 0.2291667), wk = 0.0031746 k( 303) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0031746 k( 304) = ( 0.3333333 0.3333333 0.2708333), wk = 0.0031746 k( 305) = ( 0.3333333 0.3333333 0.2916667), wk = 0.0031746 k( 306) = ( 0.3333333 0.3333333 0.3125000), wk = 0.0031746 k( 307) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0031746 k( 308) = ( 0.3333333 0.3333333 0.3541667), wk = 0.0031746 k( 309) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0031746 k( 310) = ( 0.3333333 0.3333333 0.3958333), wk = 0.0031746 k( 311) = ( 0.3333333 0.3333333 0.4166667), wk = 0.0031746 k( 312) = ( 0.3333333 0.3333333 0.4375000), wk = 0.0031746 k( 313) = ( 0.3333333 0.3333333 0.4583333), wk = 0.0031746 k( 314) = ( 0.3333333 0.3333333 0.4791667), wk = 0.0031746 k( 315) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0031746 Dense grid: 28289 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 208, 24) NL pseudopotentials 0.16 Mb ( 104, 102) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 786) G-vector shells 0.00 Mb ( 351) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.30 Mb ( 208, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.07 Mb ( 102, 2, 24) The potential is recalculated from file : ./SiTe2.save/charge-density.dat Starting wfc are 24 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.0 secs Computing kpt #: 2 total cpu time spent up to now is 2.1 secs Computing kpt #: 3 total cpu time spent up to now is 2.3 secs Computing kpt #: 4 total cpu time spent up to now is 2.4 secs Computing kpt #: 5 total cpu time spent up to now is 2.5 secs Computing kpt #: 6 total cpu time spent up to now is 2.6 secs Computing kpt #: 7 total cpu time spent up to now is 2.7 secs Computing kpt #: 8 total cpu time spent up to now is 2.9 secs Computing kpt #: 9 total cpu time spent up to now is 3.0 secs Computing kpt #: 10 total cpu time spent up to now is 3.1 secs Computing kpt #: 11 total cpu time spent up to now is 3.2 secs Computing kpt #: 12 total cpu time spent up to now is 3.4 secs Computing kpt #: 13 total cpu time spent up to now is 3.5 secs Computing kpt #: 14 total cpu time spent up to now is 3.7 secs Computing kpt #: 15 total cpu time spent up to now is 3.9 secs Computing kpt #: 16 total cpu time spent up to now is 4.1 secs Computing kpt #: 17 total cpu time spent up to now is 4.3 secs Computing kpt #: 18 total cpu time spent up to now is 4.4 secs Computing kpt #: 19 total cpu time spent up to now is 4.6 secs Computing kpt #: 20 total cpu time spent up to now is 4.8 secs Computing kpt #: 21 total cpu time spent up to now is 4.9 secs Computing kpt #: 22 total cpu time spent up to now is 5.1 secs Computing kpt #: 23 total cpu time spent up to now is 5.2 secs Computing kpt #: 24 total cpu time spent up to now is 5.3 secs Computing kpt #: 25 total cpu time spent up to now is 5.5 secs Computing kpt #: 26 total cpu time spent up to now is 5.6 secs Computing kpt #: 27 total cpu time spent up to now is 5.7 secs Computing kpt #: 28 total cpu time spent up to now is 5.9 secs Computing kpt #: 29 total cpu time spent up to now is 6.0 secs Computing kpt #: 30 total cpu time spent up to now is 6.1 secs Computing kpt #: 31 total cpu time spent up to now is 6.3 secs Computing kpt #: 32 total cpu time spent up to now is 6.4 secs Computing kpt #: 33 total cpu time spent up to now is 6.6 secs Computing kpt #: 34 total cpu time spent up to now is 6.7 secs Computing kpt #: 35 total cpu time spent up to now is 6.9 secs Computing kpt #: 36 total cpu time spent up to now is 7.0 secs Computing kpt #: 37 total cpu time spent up to now is 7.2 secs Computing kpt #: 38 total cpu time spent up to now is 7.3 secs Computing kpt #: 39 total cpu time spent up to now is 7.5 secs Computing kpt #: 40 total cpu time spent up to now is 7.6 secs Computing kpt #: 41 total cpu time spent up to now is 7.7 secs Computing kpt #: 42 total cpu time spent up to now is 7.9 secs Computing kpt #: 43 total cpu time spent up to now is 8.0 secs Computing kpt #: 44 total cpu time spent up to now is 8.2 secs Computing kpt #: 45 total cpu time spent up to now is 8.3 secs Computing kpt #: 46 total cpu time spent up to now is 8.5 secs Computing kpt #: 47 total cpu time spent up to now is 8.6 secs Computing kpt #: 48 total cpu time spent up to now is 8.8 secs Computing kpt #: 49 total cpu time spent up to now is 9.0 secs Computing kpt #: 50 total cpu time spent up to now is 9.1 secs Computing kpt #: 51 total cpu time spent up to now is 9.3 secs Computing kpt #: 52 total cpu time spent up to now is 9.4 secs Computing kpt #: 53 total cpu time spent up to now is 9.6 secs Computing kpt #: 54 total cpu time spent up to now is 9.7 secs Computing kpt #: 55 total cpu time spent up to now is 9.9 secs Computing kpt #: 56 total cpu time spent up to now is 10.0 secs Computing kpt #: 57 total cpu time spent up to now is 10.2 secs Computing kpt #: 58 total cpu time spent up to now is 10.3 secs Computing kpt #: 59 total cpu time spent up to now is 10.4 secs Computing kpt #: 60 total cpu time spent up to now is 10.6 secs Computing kpt #: 61 total cpu time spent up to now is 10.7 secs Computing kpt #: 62 total cpu time spent up to now is 10.8 secs Computing kpt #: 63 total cpu time spent up to now is 11.0 secs Computing kpt #: 64 total cpu time spent up to now is 11.1 secs Computing kpt #: 65 total cpu time spent up to now is 11.3 secs Computing kpt #: 66 total cpu time spent up to now is 11.4 secs Computing kpt #: 67 total cpu time spent up to now is 11.5 secs Computing kpt #: 68 total cpu time spent up to now is 11.7 secs Computing kpt #: 69 total cpu time spent up to now is 11.8 secs Computing kpt #: 70 total cpu time spent up to now is 11.9 secs Computing kpt #: 71 total cpu time spent up to now is 12.1 secs Computing kpt #: 72 total cpu time spent up to now is 12.2 secs Computing kpt #: 73 total cpu time spent up to now is 12.3 secs Computing kpt #: 74 total cpu time spent up to now is 12.5 secs Computing kpt #: 75 total cpu time spent up to now is 12.6 secs Computing kpt #: 76 total cpu time spent up to now is 12.7 secs Computing kpt #: 77 total cpu time spent up to now is 12.9 secs Computing kpt #: 78 total cpu time spent up to now is 13.0 secs Computing kpt #: 79 total cpu time spent up to now is 13.2 secs Computing kpt #: 80 total cpu time spent up to now is 13.3 secs Computing kpt #: 81 total cpu time spent up to now is 13.4 secs Computing kpt #: 82 total cpu time spent up to now is 13.6 secs Computing kpt #: 83 total cpu time spent up to now is 13.7 secs Computing kpt #: 84 total cpu time spent up to now is 13.9 secs Computing kpt #: 85 total cpu time spent up to now is 14.0 secs Computing kpt #: 86 total cpu time spent up to now is 14.1 secs Computing kpt #: 87 total cpu time spent up to now is 14.3 secs Computing kpt #: 88 total cpu time spent up to now is 14.4 secs Computing kpt #: 89 total cpu time spent up to now is 14.6 secs Computing kpt #: 90 total cpu time spent up to now is 14.7 secs Computing kpt #: 91 total cpu time spent up to now is 14.8 secs Computing kpt #: 92 total cpu time spent up to now is 15.0 secs Computing kpt #: 93 total cpu time spent up to now is 15.1 secs Computing kpt #: 94 total cpu time spent up to now is 15.2 secs Computing kpt #: 95 total cpu time spent up to now is 15.4 secs Computing kpt #: 96 total cpu time spent up to now is 15.5 secs Computing kpt #: 97 total cpu time spent up to now is 15.6 secs Computing kpt #: 98 total cpu time spent up to now is 15.7 secs Computing kpt #: 99 total cpu time spent up to now is 15.9 secs Computing kpt #: 100 total cpu time spent up to now is 16.0 secs Computing kpt #: 101 total cpu time spent up to now is 16.1 secs Computing kpt #: 102 total cpu time spent up to now is 16.2 secs Computing kpt #: 103 total cpu time spent up to now is 16.4 secs Computing kpt #: 104 total cpu time spent up to now is 16.5 secs Computing kpt #: 105 total cpu time spent up to now is 16.6 secs Computing kpt #: 106 total cpu time spent up to now is 16.7 secs Computing kpt #: 107 total cpu time spent up to now is 16.9 secs Computing kpt #: 108 total cpu time spent up to now is 17.0 secs Computing kpt #: 109 total cpu time spent up to now is 17.1 secs Computing kpt #: 110 total cpu time spent up to now is 17.2 secs Computing kpt #: 111 total cpu time spent up to now is 17.4 secs Computing kpt #: 112 total cpu time spent up to now is 17.5 secs Computing kpt #: 113 total cpu time spent up to now is 17.6 secs Computing kpt #: 114 total cpu time spent up to now is 17.7 secs Computing kpt #: 115 total cpu time spent up to now is 17.8 secs Computing kpt #: 116 total cpu time spent up to now is 18.0 secs Computing kpt #: 117 total cpu time spent up to now is 18.1 secs Computing kpt #: 118 total cpu time spent up to now is 18.2 secs Computing kpt #: 119 total cpu time spent up to now is 18.3 secs Computing kpt #: 120 total cpu time spent up to now is 18.4 secs Computing kpt #: 121 total cpu time spent up to now is 18.5 secs Computing kpt #: 122 total cpu time spent up to now is 18.7 secs Computing kpt #: 123 total cpu time spent up to now is 18.8 secs Computing kpt #: 124 total cpu time spent up to now is 18.9 secs Computing kpt #: 125 total cpu time spent up to now is 19.0 secs Computing kpt #: 126 total cpu time spent up to now is 19.1 secs Computing kpt #: 127 total cpu time spent up to now is 19.2 secs Computing kpt #: 128 total cpu time spent up to now is 19.4 secs Computing kpt #: 129 total cpu time spent up to now is 19.5 secs Computing kpt #: 130 total cpu time spent up to now is 19.6 secs Computing kpt #: 131 total cpu time spent up to now is 19.7 secs Computing kpt #: 132 total cpu time spent up to now is 19.8 secs Computing kpt #: 133 total cpu time spent up to now is 19.9 secs Computing kpt #: 134 total cpu time spent up to now is 20.1 secs Computing kpt #: 135 total cpu time spent up to now is 20.2 secs Computing kpt #: 136 total cpu time spent up to now is 20.3 secs Computing kpt #: 137 total cpu time spent up to now is 20.4 secs Computing kpt #: 138 total cpu time spent up to now is 20.5 secs Computing kpt #: 139 total cpu time spent up to now is 20.6 secs Computing kpt #: 140 total cpu time spent up to now is 20.7 secs Computing kpt #: 141 total cpu time spent up to now is 20.9 secs Computing kpt #: 142 total cpu time spent up to now is 21.0 secs Computing kpt #: 143 total cpu time spent up to now is 21.1 secs Computing kpt #: 144 total cpu time spent up to now is 21.2 secs Computing kpt #: 145 total cpu time spent up to now is 21.3 secs Computing kpt #: 146 total cpu time spent up to now is 21.4 secs Computing kpt #: 147 total cpu time spent up to now is 21.5 secs Computing kpt #: 148 total cpu time spent up to now is 21.6 secs Computing kpt #: 149 total cpu time spent up to now is 21.8 secs Computing kpt #: 150 total cpu time spent up to now is 21.9 secs Computing kpt #: 151 total cpu time spent up to now is 22.0 secs Computing kpt #: 152 total cpu time spent up to now is 22.1 secs Computing kpt #: 153 total cpu time spent up to now is 22.2 secs Computing kpt #: 154 total cpu time spent up 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Computing kpt #: 170 total cpu time spent up to now is 24.4 secs Computing kpt #: 171 total cpu time spent up to now is 24.5 secs Computing kpt #: 172 total cpu time spent up to now is 24.7 secs Computing kpt #: 173 total cpu time spent up to now is 24.8 secs Computing kpt #: 174 total cpu time spent up to now is 24.9 secs Computing kpt #: 175 total cpu time spent up to now is 25.1 secs Computing kpt #: 176 total cpu time spent up to now is 25.2 secs Computing kpt #: 177 total cpu time spent up to now is 25.3 secs Computing kpt #: 178 total cpu time spent up to now is 25.5 secs Computing kpt #: 179 total cpu time spent up to now is 25.6 secs Computing kpt #: 180 total cpu time spent up to now is 25.8 secs Computing kpt #: 181 total cpu time spent up to now is 25.9 secs Computing kpt #: 182 total cpu time spent up to now is 26.0 secs Computing kpt #: 183 total cpu time spent up to now is 26.2 secs Computing kpt #: 184 total cpu time spent up to now is 26.3 secs Computing kpt #: 185 total cpu time spent up to now is 26.5 secs Computing kpt #: 186 total cpu time spent up to now is 26.6 secs Computing kpt #: 187 total cpu time spent up to now is 26.7 secs Computing kpt #: 188 total cpu time spent up to now is 26.8 secs Computing kpt #: 189 total cpu time spent up to now is 27.0 secs Computing kpt #: 190 total cpu time spent up to now is 27.1 secs Computing kpt #: 191 total cpu time spent up to now is 27.2 secs Computing kpt #: 192 total cpu time spent up to now is 27.4 secs Computing kpt #: 193 total cpu time spent up to now is 27.5 secs Computing kpt #: 194 total cpu time spent up to now is 27.6 secs Computing kpt #: 195 total cpu time spent up to now is 27.8 secs Computing kpt #: 196 total cpu time spent up to now is 27.9 secs Computing kpt #: 197 total cpu time spent up to now is 28.0 secs Computing kpt #: 198 total cpu time spent up to now is 28.2 secs Computing kpt #: 199 total cpu time spent up to now is 28.3 secs Computing kpt #: 200 total cpu time spent up 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Computing kpt #: 216 total cpu time spent up to now is 30.4 secs Computing kpt #: 217 total cpu time spent up to now is 30.5 secs Computing kpt #: 218 total cpu time spent up to now is 30.7 secs Computing kpt #: 219 total cpu time spent up to now is 30.8 secs Computing kpt #: 220 total cpu time spent up to now is 30.9 secs Computing kpt #: 221 total cpu time spent up to now is 31.0 secs Computing kpt #: 222 total cpu time spent up to now is 31.2 secs Computing kpt #: 223 total cpu time spent up to now is 31.3 secs Computing kpt #: 224 total cpu time spent up to now is 31.4 secs Computing kpt #: 225 total cpu time spent up to now is 31.5 secs Computing kpt #: 226 total cpu time spent up to now is 31.7 secs Computing kpt #: 227 total cpu time spent up to now is 31.8 secs Computing kpt #: 228 total cpu time spent up to now is 31.9 secs Computing kpt #: 229 total cpu time spent up to now is 32.1 secs Computing kpt #: 230 total cpu time spent up to now is 32.2 secs Computing kpt #: 231 total cpu time spent up to now is 32.3 secs Computing kpt #: 232 total cpu time spent up to now is 32.4 secs Computing kpt #: 233 total cpu time spent up to now is 32.6 secs Computing kpt #: 234 total cpu time spent up to now is 32.7 secs Computing kpt #: 235 total cpu time spent up to now is 32.8 secs Computing kpt #: 236 total cpu time spent up to now is 33.0 secs Computing kpt #: 237 total cpu time spent up to now is 33.1 secs Computing kpt #: 238 total cpu time spent up to now is 33.2 secs Computing kpt #: 239 total cpu time spent up to now is 33.3 secs Computing kpt #: 240 total cpu time spent up to now is 33.5 secs Computing kpt #: 241 total cpu time spent up to now is 33.6 secs Computing kpt #: 242 total cpu time spent up to now is 33.7 secs Computing kpt #: 243 total cpu time spent up to now is 33.9 secs Computing kpt #: 244 total cpu time spent up to now is 34.0 secs Computing kpt #: 245 total cpu time spent up to now is 34.1 secs Computing kpt #: 246 total cpu time spent up to now is 34.2 secs Computing kpt #: 247 total cpu time spent up to now is 34.4 secs Computing kpt #: 248 total cpu time spent up to now is 34.5 secs Computing kpt #: 249 total cpu time spent up to now is 34.6 secs Computing kpt #: 250 total cpu time spent up to now is 34.8 secs Computing kpt #: 251 total cpu time spent up to now is 34.9 secs Computing kpt #: 252 total cpu time spent up to now is 35.0 secs Computing kpt #: 253 total cpu time spent up to now is 35.1 secs Computing kpt #: 254 total cpu time spent up to now is 35.3 secs Computing kpt #: 255 total cpu time spent up to now is 35.4 secs Computing kpt #: 256 total cpu time spent up to now is 35.5 secs Computing kpt #: 257 total cpu time spent up to now is 35.6 secs Computing kpt #: 258 total cpu time spent up to now is 35.7 secs Computing kpt #: 259 total cpu time spent up to now is 35.9 secs Computing kpt #: 260 total cpu time spent up to now is 36.0 secs Computing kpt #: 261 total cpu time spent up to now is 36.1 secs Computing kpt #: 262 total cpu time spent up to now is 36.2 secs Computing kpt #: 263 total cpu time spent up to now is 36.3 secs Computing kpt #: 264 total cpu time spent up to now is 36.4 secs Computing kpt #: 265 total cpu time spent up to now is 36.5 secs Computing kpt #: 266 total cpu time spent up to now is 36.7 secs Computing kpt #: 267 total cpu time spent up to now is 36.8 secs Computing kpt #: 268 total cpu time spent up to now is 36.9 secs Computing kpt #: 269 total cpu time spent up to now is 37.1 secs Computing kpt #: 270 total cpu time spent up to now is 37.2 secs Computing kpt #: 271 total cpu time spent up to now is 37.3 secs Computing kpt #: 272 total cpu time spent up to now is 37.5 secs Computing kpt #: 273 total cpu time spent up to now is 37.6 secs Computing kpt #: 274 total cpu time spent up to now is 37.8 secs Computing kpt #: 275 total cpu time spent up to now is 37.9 secs Computing kpt #: 276 total cpu time spent up to now is 38.0 secs Computing kpt #: 277 total cpu time spent up to now is 38.2 secs Computing kpt #: 278 total cpu time spent up to now is 38.3 secs Computing kpt #: 279 total cpu time spent up to now is 38.4 secs Computing kpt #: 280 total cpu time spent up to now is 38.6 secs Computing kpt #: 281 total cpu time spent up to now is 38.7 secs Computing kpt #: 282 total cpu time spent up to now is 38.9 secs Computing kpt #: 283 total cpu time spent up to now is 39.0 secs Computing kpt #: 284 total cpu time spent up to now is 39.2 secs Computing kpt #: 285 total cpu time spent up to now is 39.3 secs Computing kpt #: 286 total cpu time spent up to now is 39.5 secs Computing kpt #: 287 total cpu time spent up to now is 39.6 secs Computing kpt #: 288 total cpu time spent up to now is 39.8 secs Computing kpt #: 289 total cpu time spent up to now is 39.9 secs Computing kpt #: 290 total cpu time spent up to now is 40.1 secs Computing kpt #: 291 total cpu time spent up to now is 40.2 secs Computing kpt #: 292 total cpu time spent up to now is 40.3 secs Computing kpt #: 293 total cpu time spent up to now is 40.5 secs Computing kpt #: 294 total cpu time spent up to now is 40.6 secs Computing kpt #: 295 total cpu time spent up to now is 40.7 secs Computing kpt #: 296 total cpu time spent up to now is 40.9 secs Computing kpt #: 297 total cpu time spent up to now is 41.0 secs Computing kpt #: 298 total cpu time spent up to now is 41.1 secs Computing kpt #: 299 total cpu time spent up to now is 41.3 secs Computing kpt #: 300 total cpu time spent up to now is 41.4 secs Computing kpt #: 301 total cpu time spent up to now is 41.6 secs Computing kpt #: 302 total cpu time spent up to now is 41.7 secs Computing kpt #: 303 total cpu time spent up to now is 41.8 secs Computing kpt #: 304 total cpu time spent up to now is 41.9 secs Computing kpt #: 305 total cpu time spent up to now is 42.1 secs Computing kpt #: 306 total cpu time spent up to now is 42.2 secs Computing kpt #: 307 total cpu time spent up to now is 42.3 secs Computing kpt #: 308 total cpu time spent up to now is 42.5 secs Computing kpt #: 309 total cpu time spent up to now is 42.6 secs Computing kpt #: 310 total cpu time spent up to now is 42.7 secs Computing kpt #: 311 total cpu time spent up to now is 42.8 secs Computing kpt #: 312 total cpu time spent up to now is 43.0 secs Computing kpt #: 313 total cpu time spent up to now is 43.1 secs Computing kpt #: 314 total cpu time spent up to now is 43.2 secs Computing kpt #: 315 total cpu time spent up to now is 43.3 secs ethr = 6.25E-08, avg # of iterations = 12.8 total cpu time spent up to now is 43.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3549 PWs) bands (ev): -7.8199 -7.8199 -6.4926 -6.4926 -2.4691 -2.4691 2.7500 2.7500 2.7680 2.7680 3.3103 3.3103 3.3888 3.3888 3.6144 3.6144 3.6152 3.6152 5.9448 5.9448 6.3387 6.3387 6.4716 6.4716 k = 0.0116 0.0067-0.0000 ( 3557 PWs) bands (ev): -7.8189 -7.8189 -6.4922 -6.4922 -2.4689 -2.4689 2.7069 2.7069 2.7880 2.7880 3.2714 3.2714 3.4414 3.4414 3.5679 3.5679 3.6628 3.6628 5.9479 5.9479 6.3388 6.3388 6.4689 6.4689 k = 0.0233 0.0134-0.0000 ( 3561 PWs) bands (ev): -7.8159 -7.8159 -6.4907 -6.4907 -2.4684 -2.4684 2.6356 2.6356 2.7918 2.7918 3.2226 3.2226 3.5206 3.5206 3.5306 3.5306 3.7117 3.7117 5.9566 5.9566 6.3389 6.3389 6.4615 6.4615 k = 0.0349 0.0201-0.0000 ( 3561 PWs) bands (ev): -7.8109 -7.8109 -6.4884 -6.4884 -2.4676 -2.4676 2.5471 2.5471 2.7749 2.7749 3.1823 3.1823 3.4847 3.4847 3.6175 3.6175 3.7641 3.7641 5.9699 5.9699 6.3384 6.3384 6.4510 6.4510 k = 0.0465 0.0269-0.0000 ( 3557 PWs) bands (ev): -7.8039 -7.8039 -6.4852 -6.4852 -2.4665 -2.4665 2.4461 2.4461 2.7418 2.7418 3.1446 3.1446 3.4549 3.4549 3.6973 3.6973 3.8271 3.8271 5.9860 5.9860 6.3360 6.3360 6.4409 6.4409 k = 0.0581 0.0336-0.0000 ( 3551 PWs) bands (ev): -7.7949 -7.7949 -6.4810 -6.4810 -2.4652 -2.4652 2.3366 2.3366 2.6974 2.6974 3.1025 3.1025 3.4357 3.4357 3.7569 3.7569 3.9073 3.9073 6.0020 6.0020 6.3311 6.3311 6.4350 6.4350 k = 0.0698 0.0403-0.0000 ( 3543 PWs) bands (ev): -7.7840 -7.7840 -6.4760 -6.4760 -2.4638 -2.4638 2.2219 2.2219 2.6454 2.6454 3.0528 3.0528 3.4262 3.4262 3.7992 3.7992 3.9995 3.9995 6.0141 6.0141 6.3249 6.3249 6.4364 6.4364 k = 0.0814 0.0470-0.0000 ( 3541 PWs) bands (ev): -7.7711 -7.7711 -6.4701 -6.4701 -2.4624 -2.4624 2.1043 2.1043 2.5879 2.5879 2.9961 2.9961 3.4234 3.4234 3.8311 3.8311 4.0944 4.0944 6.0185 6.0185 6.3215 6.3215 6.4456 6.4456 k = 0.0930 0.0537-0.0000 ( 3539 PWs) bands (ev): -7.7563 -7.7563 -6.4634 -6.4634 -2.4610 -2.4610 1.9854 1.9854 2.5264 2.5264 2.9342 2.9342 3.4244 3.4244 3.8562 3.8562 4.1862 4.1862 6.0129 6.0129 6.3247 6.3247 6.4620 6.4620 k = 0.1047 0.0604-0.0000 ( 3539 PWs) bands (ev): -7.7395 -7.7395 -6.4560 -6.4560 -2.4599 -2.4599 1.8665 1.8665 2.4614 2.4614 2.8692 2.8692 3.4266 3.4266 3.8761 3.8761 4.2715 4.2715 5.9986 5.9986 6.3349 6.3349 6.4850 6.4850 k = 0.1163 0.0671-0.0000 ( 3535 PWs) bands (ev): -7.7209 -7.7209 -6.4479 -6.4479 -2.4591 -2.4591 1.7486 1.7486 2.3937 2.3937 2.8026 2.8026 3.4284 3.4284 3.8913 3.8913 4.3473 4.3473 5.9798 5.9798 6.3501 6.3501 6.5138 6.5138 k = 0.1279 0.0738-0.0000 ( 3535 PWs) bands (ev): -7.7004 -7.7004 -6.4391 -6.4391 -2.4589 -2.4589 1.6326 1.6326 2.3235 2.3235 2.7355 2.7355 3.4287 3.4287 3.9023 3.9023 4.4111 4.4111 5.9616 5.9616 6.3679 6.3679 6.5476 6.5476 k = 0.1395 0.0806-0.0000 ( 3531 PWs) bands (ev): -7.6781 -7.6781 -6.4297 -6.4297 -2.4594 -2.4594 1.5191 1.5191 2.2513 2.2513 2.6689 2.6689 3.4268 3.4268 3.9091 3.9091 4.4607 4.4607 5.9483 5.9483 6.3867 6.3867 6.5851 6.5851 k = 0.1512 0.0873-0.0000 ( 3533 PWs) bands (ev): -7.6540 -7.6540 -6.4197 -6.4197 -2.4608 -2.4608 1.4087 1.4087 2.1774 2.1774 2.6033 2.6033 3.4222 3.4222 3.9117 3.9117 4.4948 4.4948 5.9428 5.9428 6.4057 6.4057 6.6252 6.6252 k = 0.1628 0.0940-0.0000 ( 3547 PWs) bands (ev): -7.6282 -7.6282 -6.4093 -6.4093 -2.4634 -2.4634 1.3020 1.3020 2.1021 2.1021 2.5392 2.5392 3.4145 3.4145 3.9101 3.9101 4.5129 4.5129 5.9466 5.9466 6.4246 6.4246 6.6672 6.6672 k = 0.1744 0.1007-0.0000 ( 3551 PWs) bands (ev): -7.6007 -7.6007 -6.3986 -6.3986 -2.4673 -2.4673 1.1995 1.1995 2.0259 2.0259 2.4768 2.4768 3.4034 3.4034 3.9041 3.9041 4.5160 4.5160 5.9595 5.9595 6.4434 6.4434 6.7109 6.7109 k = 0.1860 0.1074-0.0000 ( 3563 PWs) bands (ev): -7.5715 -7.5715 -6.3875 -6.3875 -2.4727 -2.4727 1.1017 1.1017 1.9491 1.9491 2.4164 2.4164 3.3886 3.3886 3.8937 3.8937 4.5060 4.5060 5.9798 5.9798 6.4617 6.4617 6.7564 6.7564 k = 0.1977 0.1141-0.0000 ( 3561 PWs) bands (ev): -7.5407 -7.5407 -6.3763 -6.3763 -2.4800 -2.4800 1.0089 1.0089 1.8722 1.8722 2.3579 2.3579 3.3698 3.3698 3.8789 3.8789 4.4859 4.4859 6.0050 6.0050 6.4794 6.4794 6.8045 6.8045 k = 0.2093 0.1208-0.0000 ( 3559 PWs) bands (ev): -7.5084 -7.5084 -6.3650 -6.3650 -2.4893 -2.4893 0.9216 0.9216 1.7957 1.7957 2.3016 2.3016 3.3466 3.3466 3.8596 3.8596 4.4588 4.4588 6.0322 6.0322 6.4961 6.4961 6.8560 6.8560 k = 0.2209 0.1276-0.0000 ( 3561 PWs) bands (ev): -7.4747 -7.4747 -6.3537 -6.3537 -2.5007 -2.5007 0.8401 0.8401 1.7198 1.7198 2.2473 2.2473 3.3184 3.3184 3.8362 3.8362 4.4276 4.4276 6.0587 6.0587 6.5117 6.5117 6.9117 6.9117 k = 0.2326 0.1343-0.0000 ( 3553 PWs) bands (ev): -7.4395 -7.4395 -6.3425 -6.3425 -2.5144 -2.5144 0.7648 0.7648 1.6451 1.6451 2.1952 2.1952 3.2849 3.2849 3.8093 3.8093 4.3949 4.3949 6.0825 6.0825 6.5258 6.5258 6.9723 6.9723 k = 0.2442 0.1410-0.0000 ( 3551 PWs) bands (ev): -7.4031 -7.4031 -6.3316 -6.3316 -2.5306 -2.5306 0.6957 0.6957 1.5720 1.5720 2.1453 2.1453 3.2455 3.2455 3.7796 3.7796 4.3624 4.3624 6.1021 6.1021 6.5384 6.5384 7.0378 7.0378 k = 0.2558 0.1477-0.0000 ( 3551 PWs) bands (ev): -7.3654 -7.3654 -6.3211 -6.3211 -2.5493 -2.5493 0.6331 0.6331 1.5008 1.5008 2.0975 2.0975 3.1998 3.1998 3.7483 3.7483 4.3314 4.3314 6.1169 6.1169 6.5494 6.5494 7.1081 7.1081 k = 0.2674 0.1544-0.0000 ( 3547 PWs) bands (ev): -7.3266 -7.3266 -6.3111 -6.3111 -2.5705 -2.5705 0.5771 0.5771 1.4320 1.4320 2.0519 2.0519 3.1478 3.1478 3.7164 3.7164 4.3025 4.3025 6.1267 6.1267 6.5590 6.5590 7.1825 7.1825 k = 0.2791 0.1611-0.0000 ( 3549 PWs) bands (ev): -7.2869 -7.2869 -6.3018 -6.3018 -2.5941 -2.5941 0.5274 0.5274 1.3659 1.3659 2.0084 2.0084 3.0894 3.0894 3.6850 3.6850 4.2759 4.2759 6.1317 6.1317 6.5672 6.5672 7.2602 7.2602 k = 0.2907 0.1678-0.0000 ( 3553 PWs) bands (ev): -7.2462 -7.2462 -6.2933 -6.2933 -2.6200 -2.6200 0.4841 0.4841 1.3031 1.3031 1.9671 1.9671 3.0252 3.0252 3.6547 3.6547 4.2517 4.2517 6.1325 6.1325 6.5743 6.5743 7.3402 7.3402 k = 0.3023 0.1745-0.0000 ( 3557 PWs) bands (ev): -7.2047 -7.2047 -6.2858 -6.2858 -2.6480 -2.6480 0.4467 0.4467 1.2440 1.2440 1.9280 1.9280 2.9558 2.9558 3.6262 3.6262 4.2297 4.2297 6.1297 6.1297 6.5802 6.5802 7.4215 7.4215 k = 0.3140 0.1813-0.0000 ( 3549 PWs) bands (ev): -7.1626 -7.1626 -6.2793 -6.2793 -2.6777 -2.6777 0.4150 0.4150 1.1889 1.1889 1.8911 1.8911 2.8821 2.8821 3.5996 3.5996 4.2095 4.2095 6.1240 6.1240 6.5852 6.5852 7.5032 7.5032 k = 0.3256 0.1880-0.0000 ( 3541 PWs) bands (ev): -7.1200 -7.1200 -6.2741 -6.2741 -2.7089 -2.7089 0.3883 0.3883 1.1385 1.1385 1.8565 1.8565 2.8051 2.8051 3.5751 3.5751 4.1911 4.1911 6.1159 6.1159 6.5893 6.5893 7.5842 7.5842 k = 0.3372 0.1947-0.0000 ( 3537 PWs) bands (ev): -7.0771 -7.0771 -6.2703 -6.2703 -2.7411 -2.7411 0.3661 0.3661 1.0932 1.0932 1.8241 1.8241 2.7257 2.7257 3.5526 3.5526 4.1743 4.1743 6.1062 6.1062 6.5926 6.5926 7.6637 7.6637 k = 0.3488 0.2014-0.0000 ( 3537 PWs) bands (ev): -7.0341 -7.0341 -6.2679 -6.2679 -2.7739 -2.7739 0.3476 0.3476 1.0535 1.0535 1.7940 1.7940 2.6448 2.6448 3.5319 3.5319 4.1588 4.1588 6.0952 6.0952 6.5953 6.5953 7.7403 7.7403 k = 0.3605 0.2081-0.0000 ( 3537 PWs) bands (ev): -6.9911 -6.9911 -6.2672 -6.2672 -2.8069 -2.8069 0.3322 0.3322 1.0198 1.0198 1.7663 1.7663 2.5635 2.5635 3.5131 3.5131 4.1447 4.1447 6.0836 6.0836 6.5974 6.5974 7.8123 7.8123 k = 0.3721 0.2148-0.0000 ( 3541 PWs) bands (ev): -6.9485 -6.9485 -6.2683 -6.2683 -2.8395 -2.8395 0.3190 0.3190 0.9926 0.9926 1.7409 1.7409 2.4825 2.4825 3.4960 3.4960 4.1317 4.1317 6.0716 6.0716 6.5989 6.5989 7.8759 7.8759 k = 0.3837 0.2215-0.0000 ( 3539 PWs) bands (ev): -6.9063 -6.9063 -6.2711 -6.2711 -2.8712 -2.8712 0.3075 0.3075 0.9720 0.9720 1.7180 1.7180 2.4026 2.4026 3.4805 3.4805 4.1199 4.1199 6.0598 6.0598 6.6000 6.6000 7.9222 7.9222 k = 0.3953 0.2283-0.0000 ( 3536 PWs) bands (ev): -6.8650 -6.8650 -6.2757 -6.2757 -2.9017 -2.9017 0.2970 0.2970 0.9580 0.9580 1.6975 1.6975 2.3248 2.3248 3.4666 3.4666 4.1092 4.1092 6.0483 6.0483 6.6008 6.6008 7.9374 7.9374 k = 0.4070 0.2350-0.0000 ( 3528 PWs) bands (ev): -6.8249 -6.8249 -6.2821 -6.2821 -2.9303 -2.9303 0.2872 0.2872 0.9504 0.9504 1.6796 1.6796 2.2497 2.2497 3.4542 3.4542 4.0996 4.0996 6.0374 6.0374 6.6012 6.6012 7.9274 7.9274 k = 0.4186 0.2417-0.0000 ( 3534 PWs) bands (ev): -6.7862 -6.7862 -6.2902 -6.2902 -2.9567 -2.9567 0.2780 0.2780 0.9486 0.9486 1.6643 1.6643 2.1784 2.1784 3.4433 3.4433 4.0911 4.0911 6.0274 6.0274 6.6015 6.6015 7.9088 7.9088 k = 0.4302 0.2484-0.0000 ( 3536 PWs) bands (ev): -6.7496 -6.7496 -6.2998 -6.2998 -2.9804 -2.9804 0.2693 0.2693 0.9516 0.9516 1.6517 1.6517 2.1118 2.1118 3.4339 3.4339 4.0837 4.0837 6.0184 6.0184 6.6015 6.6015 7.8893 7.8893 k = 0.4419 0.2551-0.0000 ( 3536 PWs) bands (ev): -6.7156 -6.7156 -6.3105 -6.3105 -3.0012 -3.0012 0.2613 0.2613 0.9582 0.9582 1.6418 1.6418 2.0510 2.0510 3.4259 3.4259 4.0774 4.0774 6.0106 6.0106 6.6014 6.6014 7.8714 7.8714 k = 0.4535 0.2618-0.0000 ( 3540 PWs) bands (ev): -6.6850 -6.6850 -6.3217 -6.3217 -3.0186 -3.0186 0.2542 0.2542 0.9670 0.9670 1.6346 1.6346 1.9975 1.9975 3.4194 3.4194 4.0723 4.0723 6.0041 6.0041 6.6013 6.6013 7.8563 7.8563 k = 0.4651 0.2685-0.0000 ( 3540 PWs) bands (ev): -6.6588 -6.6588 -6.3326 -6.3326 -3.0324 -3.0324 0.2483 0.2483 0.9762 0.9762 1.6299 1.6299 1.9528 1.9528 3.4143 3.4143 4.0682 4.0682 5.9989 5.9989 6.6012 6.6012 7.8443 7.8443 k = 0.4767 0.2752-0.0000 ( 3540 PWs) bands (ev): -6.6384 -6.6384 -6.3420 -6.3420 -3.0424 -3.0424 0.2440 0.2440 0.9843 0.9843 1.6273 1.6273 1.9188 1.9188 3.4107 3.4107 4.0654 4.0654 5.9951 5.9951 6.6011 6.6011 7.8356 7.8356 k = 0.4884 0.2820-0.0000 ( 3532 PWs) bands (ev): -6.6253 -6.6253 -6.3485 -6.3485 -3.0485 -3.0485 0.2412 0.2412 0.9899 0.9899 1.6262 1.6262 1.8974 1.8974 3.4085 3.4085 4.0636 4.0636 5.9928 5.9928 6.6010 6.6010 7.8303 7.8303 k = 0.5000 0.2887-0.0000 ( 3530 PWs) bands (ev): -6.6207 -6.6207 -6.3508 -6.3508 -3.0506 -3.0506 0.2403 0.2403 0.9919 0.9919 1.6259 1.6259 1.8900 1.8900 3.4078 3.4078 4.0631 4.0631 5.9921 5.9921 6.6010 6.6010 7.8286 7.8286 k = 0.5000 0.2887-0.0000 ( 3530 PWs) bands (ev): -6.6207 -6.6207 -6.3508 -6.3508 -3.0506 -3.0506 0.2403 0.2403 0.9919 0.9919 1.6259 1.6259 1.8900 1.8900 3.4078 3.4078 4.0631 4.0631 5.9921 5.9921 6.6010 6.6010 7.8286 7.8286 k = 0.4933 0.3002-0.0000 ( 3536 PWs) bands (ev): -6.6201 -6.6201 -6.3505 -6.3505 -3.0512 -3.0512 0.2414 0.2414 0.9927 0.9927 1.6201 1.6201 1.8928 1.8928 3.4008 3.4008 4.0603 4.0603 6.0037 6.0037 6.5998 6.5998 7.8369 7.8369 k = 0.4867 0.3118-0.0000 ( 3540 PWs) bands (ev): -6.6185 -6.6185 -6.3497 -6.3497 -3.0530 -3.0530 0.2445 0.2445 0.9951 0.9951 1.6035 1.6035 1.9006 1.9006 3.3797 3.3797 4.0523 4.0523 6.0379 6.0379 6.5969 6.5969 7.8612 7.8612 k = 0.4800 0.3233-0.0000 ( 3538 PWs) bands (ev): -6.6158 -6.6158 -6.3482 -6.3482 -3.0560 -3.0560 0.2497 0.2497 0.9991 0.9991 1.5781 1.5781 1.9118 1.9118 3.3448 3.3448 4.0402 4.0402 6.0927 6.0927 6.5937 6.5937 7.9003 7.9003 k = 0.4733 0.3349-0.0000 ( 3542 PWs) bands (ev): -6.6120 -6.6120 -6.3463 -6.3463 -3.0602 -3.0602 0.2570 0.2570 1.0045 1.0045 1.5461 1.5461 1.9247 1.9247 3.2966 3.2966 4.0251 4.0251 6.1654 6.1654 6.5924 6.5924 7.9521 7.9521 k = 0.4667 0.3464-0.0000 ( 3542 PWs) bands (ev): -6.6072 -6.6072 -6.3438 -6.3438 -3.0655 -3.0655 0.2663 0.2663 1.0113 1.0113 1.5093 1.5093 1.9383 1.9383 3.2362 3.2362 4.0076 4.0076 6.2531 6.2531 6.5955 6.5955 8.0139 8.0139 k = 0.4600 0.3580-0.0000 ( 3536 PWs) bands (ev): -6.6014 -6.6014 -6.3409 -6.3409 -3.0720 -3.0720 0.2776 0.2776 1.0193 1.0193 1.4696 1.4696 1.9517 1.9517 3.1655 3.1655 3.9875 3.9875 6.3526 6.3526 6.6052 6.6052 8.0828 8.0828 k = 0.4533 0.3695-0.0000 ( 3540 PWs) bands (ev): -6.5945 -6.5945 -6.3377 -6.3377 -3.0796 -3.0796 0.2910 0.2910 1.0281 1.0281 1.4281 1.4281 1.9646 1.9646 3.0865 3.0865 3.9644 3.9644 6.4608 6.4608 6.6238 6.6238 8.1539 8.1539 k = 0.4467 0.3811-0.0000 ( 3548 PWs) bands (ev): -6.5867 -6.5867 -6.3342 -6.3342 -3.0883 -3.0883 0.3064 0.3064 1.0373 1.0373 1.3864 1.3864 1.9765 1.9765 3.0015 3.0015 3.9374 3.9374 6.5734 6.5734 6.6543 6.6543 8.2176 8.2176 k = 0.4400 0.3926-0.0000 ( 3548 PWs) bands (ev): -6.5780 -6.5780 -6.3304 -6.3304 -3.0979 -3.0979 0.3237 0.3237 1.0464 1.0464 1.3456 1.3456 1.9872 1.9872 2.9128 2.9128 3.9060 3.9060 6.6699 6.6699 6.7159 6.7159 8.2580 8.2580 k = 0.4333 0.4041-0.0000 ( 3540 PWs) bands (ev): -6.5683 -6.5683 -6.3266 -6.3266 -3.1085 -3.1085 0.3429 0.3429 1.0544 1.0544 1.3074 1.3074 1.9963 1.9963 2.8224 2.8224 3.8700 3.8700 6.7284 6.7284 6.8285 6.8285 8.2720 8.2720 k = 0.4267 0.4157-0.0000 ( 3542 PWs) bands (ev): -6.5579 -6.5579 -6.3228 -6.3228 -3.1198 -3.1198 0.3640 0.3640 1.0599 1.0599 1.2735 1.2735 2.0035 2.0035 2.7325 2.7325 3.8293 3.8293 6.7883 6.7883 6.9504 6.9504 8.2716 8.2716 k = 0.4200 0.4272-0.0000 ( 3540 PWs) bands (ev): -6.5466 -6.5466 -6.3192 -6.3192 -3.1319 -3.1319 0.3869 0.3869 1.0608 1.0608 1.2460 1.2460 2.0080 2.0080 2.6449 2.6449 3.7844 3.7844 6.8561 6.8561 7.0727 7.0727 8.2646 8.2646 k = 0.4133 0.4388-0.0000 ( 3540 PWs) bands (ev): -6.5346 -6.5346 -6.3159 -6.3159 -3.1445 -3.1445 0.4115 0.4115 1.0554 1.0554 1.2269 1.2269 2.0094 2.0094 2.5618 2.5618 3.7362 3.7362 6.9315 6.9315 7.1928 7.1928 8.2538 8.2538 k = 0.4067 0.4503-0.0000 ( 3534 PWs) bands (ev): -6.5219 -6.5219 -6.3130 -6.3130 -3.1575 -3.1575 0.4378 0.4378 1.0433 1.0433 1.2161 1.2161 2.0068 2.0068 2.4850 2.4850 3.6857 3.6857 7.0131 7.0131 7.3089 7.3089 8.2403 8.2403 k = 0.4000 0.4619-0.0000 ( 3542 PWs) bands (ev): -6.5086 -6.5086 -6.3107 -6.3107 -3.1707 -3.1707 0.4656 0.4656 1.0262 1.0262 1.2113 1.2113 1.9997 1.9997 2.4166 2.4166 3.6340 3.6340 7.0993 7.0993 7.4194 7.4194 8.2247 8.2247 k = 0.3933 0.4734-0.0000 ( 3534 PWs) bands (ev): -6.4948 -6.4948 -6.3092 -6.3092 -3.1839 -3.1839 0.4948 0.4948 1.0069 1.0069 1.2089 1.2089 1.9879 1.9879 2.3577 2.3577 3.5824 3.5824 7.1885 7.1885 7.5226 7.5226 8.2073 8.2073 k = 0.3867 0.4850-0.0000 ( 3534 PWs) bands (ev): -6.4806 -6.4806 -6.3087 -6.3087 -3.1969 -3.1969 0.5252 0.5252 0.9878 0.9878 1.2056 1.2056 1.9727 1.9727 2.3087 2.3087 3.5324 3.5324 7.2788 7.2788 7.6169 7.6169 8.1885 8.1885 k = 0.3800 0.4965-0.0000 ( 3530 PWs) bands (ev): -6.4659 -6.4659 -6.3093 -6.3093 -3.2093 -3.2093 0.5565 0.5565 0.9701 0.9701 1.1989 1.1989 1.9566 1.9566 2.2682 2.2682 3.4851 3.4851 7.3684 7.3684 7.7006 7.7006 8.1687 8.1687 k = 0.3733 0.5081-0.0000 ( 3536 PWs) bands (ev): -6.4510 -6.4510 -6.3113 -6.3113 -3.2210 -3.2210 0.5885 0.5885 0.9546 0.9546 1.1873 1.1873 1.9429 1.9429 2.2341 2.2341 3.4419 3.4419 7.4556 7.4556 7.7717 7.7717 8.1486 8.1486 k = 0.3667 0.5196-0.0000 ( 3536 PWs) bands (ev): -6.4359 -6.4359 -6.3147 -6.3147 -3.2316 -3.2316 0.6205 0.6205 0.9416 0.9416 1.1702 1.1702 1.9348 1.9348 2.2035 2.2035 3.4039 3.4039 7.5386 7.5386 7.8282 7.8282 8.1295 8.1295 k = 0.3600 0.5312-0.0000 ( 3534 PWs) bands (ev): -6.4206 -6.4206 -6.3199 -6.3199 -3.2408 -3.2408 0.6518 0.6518 0.9311 0.9311 1.1487 1.1487 1.9341 1.9341 2.1744 2.1744 3.3721 3.3721 7.6159 7.6159 7.8675 7.8675 8.1136 8.1136 k = 0.3533 0.5427-0.0000 ( 3532 PWs) bands (ev): -6.4053 -6.4053 -6.3269 -6.3269 -3.2485 -3.2485 0.6812 0.6812 0.9225 0.9225 1.1252 1.1252 1.9413 1.9413 2.1455 2.1455 3.3471 3.3471 7.6857 7.6857 7.8870 7.8870 8.1033 8.1033 k = 0.3467 0.5543-0.0000 ( 3520 PWs) bands (ev): -6.3902 -6.3902 -6.3359 -6.3359 -3.2543 -3.2543 0.7066 0.7066 0.9156 0.9156 1.1033 1.1033 1.9552 1.9552 2.1172 2.1172 3.3294 3.3294 7.7467 7.7467 7.8867 7.8867 8.0994 8.0994 k = 0.3400 0.5658-0.0000 ( 3520 PWs) bands (ev): -6.3751 -6.3751 -6.3470 -6.3470 -3.2579 -3.2579 0.7249 0.7249 0.9102 0.9102 1.0875 1.0875 1.9718 1.9718 2.0922 2.0922 3.3189 3.3189 7.7970 7.7970 7.8701 7.8701 8.0994 8.0994 k = 0.3333 0.5774-0.0000 ( 3528 PWs) bands (ev): -6.3606 -6.3606 -6.3602 -6.3602 -3.2592 -3.2592 0.7318 0.7318 0.9079 0.9079 1.0818 1.0818 1.9810 1.9810 2.0803 2.0803 3.3155 3.3155 7.8274 7.8274 7.8503 7.8503 8.0999 8.0999 k = 0.3333 0.5774-0.0000 ( 3528 PWs) bands (ev): -6.3606 -6.3606 -6.3602 -6.3602 -3.2592 -3.2592 0.7318 0.7318 0.9079 0.9079 1.0818 1.0818 1.9810 1.9810 2.0803 2.0803 3.3155 3.3155 7.8274 7.8274 7.8503 7.8503 8.0999 8.0999 k = 0.3265 0.5656-0.0000 ( 3524 PWs) bands (ev): -6.3765 -6.3765 -6.3458 -6.3458 -3.2578 -3.2578 0.7243 0.7243 0.9107 0.9107 1.0879 1.0879 1.9696 1.9696 2.0946 2.0946 3.3189 3.3189 7.7985 7.7985 7.8689 7.8689 8.0989 8.0989 k = 0.3197 0.5538-0.0000 ( 3528 PWs) bands (ev): -6.3951 -6.3951 -6.3317 -6.3317 -3.2536 -3.2536 0.7037 0.7037 0.9181 0.9181 1.1055 1.1055 1.9443 1.9443 2.1289 2.1289 3.3286 3.3286 7.7547 7.7547 7.8829 7.8829 8.0957 8.0957 k = 0.3129 0.5420-0.0000 ( 3526 PWs) bands (ev): -6.4162 -6.4162 -6.3181 -6.3181 -3.2463 -3.2463 0.6750 0.6750 0.9273 0.9273 1.1324 1.1324 1.9159 1.9159 2.1732 2.1732 3.3439 3.3439 7.7056 7.7056 7.8845 7.8845 8.0899 8.0899 k = 0.3061 0.5302-0.0000 ( 3530 PWs) bands (ev): -6.4398 -6.4398 -6.3053 -6.3053 -3.2360 -3.2360 0.6425 0.6425 0.9358 0.9358 1.1666 1.1666 1.8896 1.8896 2.2233 2.2233 3.3641 3.3641 7.6526 7.6526 7.8745 7.8745 8.0809 8.0809 k = 0.2993 0.5184-0.0000 ( 3542 PWs) bands (ev): -6.4659 -6.4659 -6.2933 -6.2933 -3.2226 -3.2226 0.6093 0.6093 0.9417 0.9417 1.2062 1.2062 1.8683 1.8683 2.2777 2.2777 3.3887 3.3887 7.5964 7.5964 7.8549 7.8549 8.0678 8.0678 k = 0.2925 0.5067-0.0000 ( 3550 PWs) bands (ev): -6.4944 -6.4944 -6.2822 -6.2822 -3.2060 -3.2060 0.5773 0.5773 0.9440 0.9440 1.2497 1.2497 1.8539 1.8539 2.3353 2.3353 3.4169 3.4169 7.5376 7.5376 7.8279 7.8279 8.0497 8.0497 k = 0.2857 0.4949-0.0000 ( 3542 PWs) bands (ev): -6.5252 -6.5252 -6.2721 -6.2721 -3.1864 -3.1864 0.5479 0.5479 0.9418 0.9418 1.2965 1.2965 1.8480 1.8480 2.3957 2.3957 3.4483 3.4483 7.4769 7.4769 7.7951 7.7951 8.0260 8.0260 k = 0.2789 0.4831-0.0000 ( 3546 PWs) bands (ev): -6.5582 -6.5582 -6.2631 -6.2631 -3.1638 -3.1638 0.5217 0.5217 0.9349 0.9349 1.3458 1.3458 1.8513 1.8513 2.4583 2.4583 3.4824 3.4824 7.4147 7.4147 7.7580 7.7580 7.9966 7.9966 k = 0.2721 0.4713-0.0000 ( 3546 PWs) bands (ev): -6.5932 -6.5932 -6.2552 -6.2552 -3.1385 -3.1385 0.4994 0.4994 0.9234 0.9234 1.3975 1.3975 1.8641 1.8641 2.5228 2.5228 3.5187 3.5187 7.3515 7.3515 7.7177 7.7177 7.9615 7.9615 k = 0.2653 0.4595-0.0000 ( 3543 PWs) bands (ev): -6.6300 -6.6300 -6.2485 -6.2485 -3.1106 -3.1106 0.4812 0.4812 0.9081 0.9081 1.4512 1.4512 1.8859 1.8859 2.5889 2.5889 3.5570 3.5570 7.2879 7.2879 7.6748 7.6748 7.9211 7.9211 k = 0.2585 0.4477-0.0000 ( 3545 PWs) bands (ev): -6.6685 -6.6685 -6.2430 -6.2430 -3.0803 -3.0803 0.4674 0.4674 0.8900 0.8900 1.5070 1.5070 1.9160 1.9160 2.6563 2.6563 3.5968 3.5968 7.2243 7.2243 7.6301 7.6301 7.8757 7.8757 k = 0.2517 0.4360-0.0000 ( 3543 PWs) bands (ev): -6.7085 -6.7085 -6.2388 -6.2388 -3.0480 -3.0480 0.4580 0.4580 0.8706 0.8706 1.5646 1.5646 1.9532 1.9532 2.7247 2.7247 3.6379 3.6379 7.1611 7.1611 7.5838 7.5838 7.8257 7.8257 k = 0.2449 0.4242-0.0000 ( 3547 PWs) bands (ev): -6.7498 -6.7498 -6.2358 -6.2358 -3.0139 -3.0139 0.4531 0.4531 0.8511 0.8511 1.6240 1.6240 1.9965 1.9965 2.7937 2.7937 3.6801 3.6801 7.0988 7.0988 7.5363 7.5363 7.7716 7.7716 k = 0.2381 0.4124-0.0000 ( 3541 PWs) bands (ev): -6.7921 -6.7921 -6.2342 -6.2342 -2.9784 -2.9784 0.4524 0.4524 0.8332 0.8332 1.6849 1.6849 2.0448 2.0448 2.8631 2.8631 3.7233 3.7233 7.0378 7.0378 7.4879 7.4879 7.7137 7.7137 k = 0.2313 0.4006-0.0000 ( 3533 PWs) bands (ev): -6.8353 -6.8353 -6.2339 -6.2339 -2.9418 -2.9418 0.4558 0.4558 0.8181 0.8181 1.7473 1.7473 2.0973 2.0973 2.9326 2.9326 3.7673 3.7673 6.9783 6.9783 7.4386 7.4386 7.6526 7.6526 k = 0.2245 0.3888-0.0000 ( 3527 PWs) bands (ev): -6.8791 -6.8791 -6.2349 -6.2349 -2.9045 -2.9045 0.4629 0.4629 0.8072 0.8072 1.8108 1.8108 2.1530 2.1530 3.0019 3.0019 3.8119 3.8119 6.9208 6.9208 7.3884 7.3884 7.5887 7.5887 k = 0.2177 0.3770-0.0000 ( 3533 PWs) bands (ev): -6.9234 -6.9234 -6.2371 -6.2371 -2.8668 -2.8668 0.4733 0.4733 0.8019 0.8019 1.8753 1.8753 2.2114 2.2114 3.0705 3.0705 3.8572 3.8572 6.8655 6.8655 7.3371 7.3371 7.5225 7.5225 k = 0.2109 0.3653-0.0000 ( 3537 PWs) bands (ev): -6.9679 -6.9679 -6.2406 -6.2406 -2.8293 -2.8293 0.4865 0.4865 0.8032 0.8032 1.9405 1.9405 2.2717 2.2717 3.1383 3.1383 3.9031 3.9031 6.8126 6.8126 7.2846 7.2846 7.4548 7.4548 k = 0.2041 0.3535-0.0000 ( 3541 PWs) bands (ev): -7.0126 -7.0126 -6.2452 -6.2452 -2.7923 -2.7923 0.5022 0.5022 0.8122 0.8122 2.0061 2.0061 2.3334 2.3334 3.2047 3.2047 3.9496 3.9496 6.7625 6.7625 7.2300 7.2300 7.3867 7.3867 k = 0.1973 0.3417-0.0000 ( 3545 PWs) bands (ev): -7.0571 -7.0571 -6.2509 -6.2509 -2.7561 -2.7561 0.5203 0.5203 0.8296 0.8296 2.0717 2.0717 2.3961 2.3961 3.2696 3.2696 3.9966 3.9966 6.7153 6.7153 7.1724 7.1724 7.3195 7.3195 k = 0.1905 0.3299-0.0000 ( 3549 PWs) bands (ev): -7.1014 -7.1014 -6.2577 -6.2577 -2.7211 -2.7211 0.5408 0.5408 0.8554 0.8554 2.1372 2.1372 2.4592 2.4592 3.3325 3.3325 4.0443 4.0443 6.6711 6.6711 7.1104 7.1104 7.2548 7.2548 k = 0.1837 0.3181-0.0000 ( 3549 PWs) bands (ev): -7.1453 -7.1453 -6.2653 -6.2653 -2.6877 -2.6877 0.5643 0.5643 0.8898 0.8898 2.2022 2.2022 2.5222 2.5222 3.3931 3.3931 4.0925 4.0925 6.6302 6.6302 7.0431 7.0431 7.1942 7.1942 k = 0.1769 0.3063-0.0000 ( 3555 PWs) bands (ev): -7.1886 -7.1886 -6.2739 -6.2739 -2.6562 -2.6562 0.5914 0.5914 0.9322 0.9322 2.2665 2.2665 2.5847 2.5847 3.4511 3.4511 4.1413 4.1413 6.5924 6.5924 6.9702 6.9702 7.1380 7.1380 k = 0.1701 0.2946-0.0000 ( 3551 PWs) bands (ev): -7.2312 -7.2312 -6.2832 -6.2832 -2.6267 -2.6267 0.6227 0.6227 0.9820 0.9820 2.3297 2.3297 2.6463 2.6463 3.5062 3.5062 4.1905 4.1905 6.5577 6.5577 6.8927 6.8927 7.0861 7.0861 k = 0.1633 0.2828-0.0000 ( 3551 PWs) bands (ev): -7.2730 -7.2730 -6.2932 -6.2932 -2.5997 -2.5997 0.6589 0.6589 1.0387 1.0387 2.3918 2.3918 2.7064 2.7064 3.5583 3.5583 4.2399 4.2399 6.5260 6.5260 6.8119 6.8119 7.0376 7.0376 k = 0.1565 0.2710-0.0000 ( 3545 PWs) bands (ev): -7.3139 -7.3139 -6.3037 -6.3037 -2.5751 -2.5751 0.7006 0.7006 1.1016 1.1016 2.4523 2.4523 2.7646 2.7646 3.6070 3.6070 4.2893 4.2893 6.4966 6.4966 6.7296 6.7296 6.9918 6.9918 k = 0.1497 0.2592-0.0000 ( 3541 PWs) bands (ev): -7.3537 -7.3537 -6.3147 -6.3147 -2.5531 -2.5531 0.7481 0.7481 1.1703 1.1703 2.5112 2.5112 2.8205 2.8205 3.6523 3.6523 4.3381 4.3381 6.4685 6.4685 6.6478 6.6478 6.9481 6.9481 k = 0.1429 0.2474-0.0000 ( 3543 PWs) bands (ev): -7.3923 -7.3923 -6.3261 -6.3261 -2.5337 -2.5337 0.8017 0.8017 1.2440 1.2440 2.5683 2.5683 2.8737 2.8737 3.6940 3.6940 4.3856 4.3856 6.4385 6.4385 6.5706 6.5706 6.9062 6.9062 k = 0.1361 0.2357-0.0000 ( 3551 PWs) bands (ev): -7.4297 -7.4297 -6.3377 -6.3377 -2.5170 -2.5170 0.8615 0.8615 1.3225 1.3225 2.6233 2.6233 2.9240 2.9240 3.7320 3.7320 4.4311 4.4311 6.3995 6.3995 6.5061 6.5061 6.8657 6.8657 k = 0.1293 0.2239-0.0000 ( 3547 PWs) bands (ev): -7.4657 -7.4657 -6.3495 -6.3495 -2.5027 -2.5027 0.9275 0.9275 1.4051 1.4051 2.6763 2.6763 2.9709 2.9709 3.7662 3.7662 4.4731 4.4731 6.3432 6.3432 6.4634 6.4634 6.8264 6.8264 k = 0.1224 0.2121-0.0000 ( 3547 PWs) bands (ev): -7.5003 -7.5003 -6.3613 -6.3613 -2.4908 -2.4908 0.9997 0.9997 1.4915 1.4915 2.7269 2.7269 3.0145 3.0145 3.7966 3.7966 4.5103 4.5103 6.2760 6.2760 6.4376 6.4376 6.7880 6.7880 k = 0.1156 0.2003-0.0000 ( 3551 PWs) bands (ev): -7.5335 -7.5335 -6.3731 -6.3731 -2.4812 -2.4812 1.0778 1.0778 1.5812 1.5812 2.7752 2.7752 3.0546 3.0546 3.8228 3.8228 4.5405 4.5405 6.2082 6.2082 6.4196 6.4196 6.7503 6.7503 k = 0.1088 0.1885-0.0000 ( 3551 PWs) bands (ev): -7.5650 -7.5650 -6.3847 -6.3847 -2.4736 -2.4736 1.1616 1.1616 1.6737 1.6737 2.8211 2.8211 3.0913 3.0913 3.8450 3.8450 4.5615 4.5615 6.1460 6.1460 6.4051 6.4051 6.7132 6.7132 k = 0.1020 0.1767-0.0000 ( 3553 PWs) bands (ev): -7.5949 -7.5949 -6.3961 -6.3961 -2.4679 -2.4679 1.2508 1.2508 1.7686 1.7686 2.8644 2.8644 3.1249 3.1249 3.8630 3.8630 4.5707 4.5707 6.0930 6.0930 6.3924 6.3924 6.6764 6.6764 k = 0.0952 0.1650-0.0000 ( 3555 PWs) bands (ev): -7.6232 -7.6232 -6.4072 -6.4072 -2.4637 -2.4637 1.3451 1.3451 1.8651 1.8651 2.9050 2.9050 3.1555 3.1555 3.8766 3.8766 4.5656 4.5656 6.0516 6.0516 6.3804 6.3804 6.6401 6.6401 k = 0.0884 0.1532-0.0000 ( 3543 PWs) bands (ev): -7.6497 -7.6497 -6.4178 -6.4178 -2.4610 -2.4610 1.4440 1.4440 1.9629 1.9629 2.9428 2.9428 3.1836 3.1836 3.8858 3.8858 4.5446 4.5446 6.0235 6.0235 6.3687 6.3687 6.6043 6.6043 k = 0.0816 0.1414-0.0000 ( 3539 PWs) bands (ev): -7.6744 -7.6744 -6.4280 -6.4280 -2.4595 -2.4595 1.5471 1.5471 2.0611 2.0611 2.9778 2.9778 3.2096 3.2096 3.8905 3.8905 4.5067 4.5067 6.0084 6.0084 6.3568 6.3568 6.5695 6.5695 k = 0.0748 0.1296-0.0000 ( 3539 PWs) bands (ev): -7.6973 -7.6973 -6.4377 -6.4377 -2.4589 -2.4589 1.6540 1.6540 2.1590 2.1590 3.0097 3.0097 3.2343 3.2343 3.8905 3.8905 4.4525 4.4525 6.0048 6.0048 6.3449 6.3449 6.5365 6.5365 k = 0.0680 0.1178-0.0000 ( 3537 PWs) bands (ev): -7.7183 -7.7183 -6.4467 -6.4467 -2.4590 -2.4590 1.7641 1.7641 2.2557 2.2557 3.0385 3.0385 3.2583 3.2583 3.8857 3.8857 4.3835 4.3835 6.0094 6.0094 6.3335 6.3335 6.5063 6.5063 k = 0.0612 0.1060-0.0000 ( 3537 PWs) bands (ev): -7.7374 -7.7374 -6.4551 -6.4551 -2.4598 -2.4598 1.8767 1.8767 2.3501 2.3501 3.0641 3.0641 3.2825 3.2825 3.8757 3.8757 4.3021 4.3021 6.0176 6.0176 6.3240 6.3240 6.4801 6.4801 k = 0.0544 0.0943-0.0000 ( 3533 PWs) bands (ev): -7.7546 -7.7546 -6.4627 -6.4627 -2.4609 -2.4609 1.9911 1.9911 2.4410 2.4410 3.0865 3.0865 3.3077 3.3077 3.8603 3.8603 4.2110 4.2110 6.0241 6.0241 6.3184 6.3184 6.4589 6.4589 k = 0.0476 0.0825-0.0000 ( 3541 PWs) bands (ev): -7.7698 -7.7698 -6.4695 -6.4695 -2.4622 -2.4622 2.1063 2.1063 2.5267 2.5267 3.1061 3.1061 3.3349 3.3349 3.8387 3.8387 4.1130 4.1130 6.0246 6.0246 6.3185 6.3185 6.4436 6.4436 k = 0.0408 0.0707-0.0000 ( 3537 PWs) bands (ev): -7.7830 -7.7830 -6.4755 -6.4755 -2.4637 -2.4637 2.2213 2.2213 2.6053 2.6053 3.1238 3.1238 3.3647 3.3647 3.8096 3.8096 4.0120 4.0120 6.0174 6.0174 6.3236 6.3236 6.4351 6.4351 k = 0.0340 0.0589-0.0000 ( 3551 PWs) bands (ev): -7.7943 -7.7943 -6.4807 -6.4807 -2.4651 -2.4651 2.3342 2.3342 2.6745 2.6745 3.1410 3.1410 3.3978 3.3978 3.7693 3.7693 3.9140 3.9140 6.0038 6.0038 6.3306 6.3306 6.4341 6.4341 k = 0.0272 0.0471-0.0000 ( 3559 PWs) bands (ev): -7.8035 -7.8035 -6.4850 -6.4850 -2.4665 -2.4665 2.4429 2.4429 2.7311 2.7311 3.1605 3.1605 3.4346 3.4346 3.7096 3.7096 3.8295 3.8295 5.9871 5.9871 6.3359 6.3359 6.4402 6.4402 k = 0.0204 0.0353-0.0000 ( 3559 PWs) bands (ev): -7.8107 -7.8107 -6.4883 -6.4883 -2.4676 -2.4676 2.5441 2.5441 2.7713 2.7713 3.1861 3.1861 3.4747 3.4747 3.6269 3.6269 3.7654 3.7654 5.9705 5.9705 6.3383 6.3383 6.4505 6.4505 k = 0.0136 0.0236-0.0000 ( 3561 PWs) bands (ev): -7.8158 -7.8158 -6.4907 -6.4907 -2.4684 -2.4684 2.6336 2.6336 2.7912 2.7912 3.2222 3.2222 3.5122 3.5122 3.5399 3.5399 3.7128 3.7128 5.9569 5.9569 6.3389 6.3389 6.4612 6.4612 k = 0.0068 0.0118-0.0000 ( 3557 PWs) bands (ev): -7.8189 -7.8189 -6.4921 -6.4921 -2.4689 -2.4689 2.7061 2.7061 2.7881 2.7881 3.2707 3.2707 3.4424 3.4424 3.5673 3.5673 3.6634 3.6634 5.9479 5.9479 6.3388 6.3388 6.4689 6.4689 k = 0.0000 0.0000 0.0000 ( 3549 PWs) bands (ev): -7.8199 -7.8199 -6.4926 -6.4926 -2.4691 -2.4691 2.7500 2.7500 2.7680 2.7680 3.3103 3.3103 3.3888 3.3889 3.6144 3.6144 3.6152 3.6152 5.9448 5.9448 6.3387 6.3387 6.4716 6.4716 k = 0.0000 0.0000 0.0000 ( 3549 PWs) bands (ev): -7.8199 -7.8199 -6.4926 -6.4926 -2.4691 -2.4691 2.7500 2.7500 2.7680 2.7680 3.3103 3.3103 3.3888 3.3888 3.6144 3.6144 3.6152 3.6153 5.9448 5.9448 6.3387 6.3387 6.4716 6.4716 k = 0.0000 0.0000 0.0133 ( 3543 PWs) bands (ev): -7.8191 -7.8191 -6.4945 -6.4945 -2.4663 -2.4663 2.7246 2.7246 2.7905 2.7905 3.3095 3.3095 3.3714 3.3714 3.6157 3.6157 3.6344 3.6344 5.9434 5.9434 6.3365 6.3365 6.4698 6.4698 k = 0.0000 0.0000 0.0266 ( 3555 PWs) bands (ev): -7.8165 -7.8165 -6.5000 -6.5000 -2.4579 -2.4579 2.6887 2.6887 2.8176 2.8176 3.3072 3.3072 3.3307 3.3307 3.6198 3.6198 3.6802 3.6802 5.9391 5.9391 6.3297 6.3297 6.4644 6.4644 k = 0.0000 0.0000 0.0399 ( 3555 PWs) bands (ev): -7.8123 -7.8123 -6.5092 -6.5092 -2.4441 -2.4441 2.6483 2.6483 2.8429 2.8429 3.2821 3.2821 3.3035 3.3035 3.6264 3.6264 3.7378 3.7378 5.9321 5.9321 6.3187 6.3187 6.4555 6.4555 k = 0.0000 0.0000 0.0532 ( 3555 PWs) bands (ev): -7.8064 -7.8064 -6.5219 -6.5219 -2.4250 -2.4250 2.6032 2.6032 2.8664 2.8664 3.2329 3.2329 3.2986 3.2986 3.6353 3.6353 3.8003 3.8003 5.9224 5.9224 6.3035 6.3035 6.4434 6.4434 k = 0.0000 0.0000 0.0664 ( 3555 PWs) bands (ev): -7.7989 -7.7989 -6.5379 -6.5379 -2.4009 -2.4009 2.5533 2.5533 2.8878 2.8878 3.1866 3.1866 3.2928 3.2928 3.6461 3.6461 3.8647 3.8647 5.9102 5.9102 6.2847 6.2847 6.4281 6.4281 k = 0.0000 0.0000 0.0797 ( 3561 PWs) bands (ev): -7.7898 -7.7898 -6.5569 -6.5569 -2.3722 -2.3722 2.4983 2.4983 2.9070 2.9070 3.1451 3.1451 3.2864 3.2864 3.6586 3.6586 3.9295 3.9295 5.8956 5.8956 6.2625 6.2625 6.4101 6.4101 k = 0.0000 0.0000 0.0930 ( 3567 PWs) bands (ev): -7.7791 -7.7791 -6.5788 -6.5788 -2.3392 -2.3392 2.4384 2.4384 2.9232 2.9232 3.1101 3.1101 3.2794 3.2794 3.6725 3.6725 3.9941 3.9941 5.8790 5.8790 6.2374 6.2374 6.3896 6.3896 k = 0.0000 0.0000 0.1063 ( 3567 PWs) bands (ev): -7.7670 -7.7670 -6.6033 -6.6033 -2.3025 -2.3025 2.3742 2.3742 2.9348 2.9348 3.0833 3.0833 3.2723 3.2723 3.6875 3.6875 4.0579 4.0579 5.8604 5.8604 6.2100 6.2100 6.3671 6.3671 k = 0.0000 0.0000 0.1196 ( 3567 PWs) bands (ev): -7.7533 -7.7533 -6.6300 -6.6300 -2.2624 -2.2624 2.3065 2.3065 2.9398 2.9398 3.0667 3.0667 3.2650 3.2650 3.7033 3.7033 4.1206 4.1206 5.8401 5.8401 6.1806 6.1806 6.3430 6.3430 k = 0.0000 0.0000 0.1329 ( 3579 PWs) bands (ev): -7.7383 -7.7383 -6.6586 -6.6586 -2.2196 -2.2196 2.2362 2.2362 2.9369 2.9369 3.0612 3.0612 3.2579 3.2579 3.7196 3.7196 4.1819 4.1819 5.8183 5.8183 6.1500 6.1500 6.3176 6.3176 k = 0.0000 0.0000 0.1462 ( 3579 PWs) bands (ev): -7.7221 -7.7221 -6.6888 -6.6888 -2.1747 -2.1747 2.1643 2.1643 2.9277 2.9277 3.0647 3.0647 3.2509 3.2509 3.7362 3.7362 4.2416 4.2416 5.7954 5.7954 6.1185 6.1185 6.2913 6.2913 k = 0.0000 0.0000 0.1595 ( 3573 PWs) bands (ev): -7.7046 -7.7046 -6.7202 -6.7202 -2.1284 -2.1284 2.0918 2.0918 2.9154 2.9154 3.0736 3.0736 3.2442 3.2442 3.7528 3.7528 4.2995 4.2995 5.7714 5.7714 6.0867 6.0867 6.2648 6.2648 k = 0.0000 0.0000 0.1728 ( 3561 PWs) bands (ev): -7.6862 -7.6862 -6.7523 -6.7523 -2.0813 -2.0813 2.0198 2.0198 2.9025 2.9025 3.0849 3.0849 3.2378 3.2378 3.7692 3.7692 4.3553 4.3553 5.7466 5.7466 6.0553 6.0553 6.2383 6.2383 k = 0.0000 0.0000 0.1860 ( 3561 PWs) bands (ev): -7.6669 -7.6669 -6.7850 -6.7850 -2.0342 -2.0342 1.9494 1.9494 2.8901 2.8901 3.0972 3.0972 3.2319 3.2319 3.7852 3.7852 4.4089 4.4089 5.7214 5.7214 6.0246 6.0246 6.2124 6.2124 k = 0.0000 0.0000 0.1993 ( 3561 PWs) bands (ev): -7.6470 -7.6470 -6.8175 -6.8175 -1.9879 -1.9879 1.8816 1.8816 2.8787 2.8787 3.1094 3.1094 3.2265 3.2265 3.8005 3.8005 4.4600 4.4600 5.6958 5.6958 5.9953 5.9953 6.1874 6.1874 k = 0.0000 0.0000 0.2126 ( 3561 PWs) bands (ev): -7.6268 -7.6268 -6.8496 -6.8496 -1.9433 -1.9433 1.8172 1.8172 2.8686 2.8686 3.1211 3.1211 3.2215 3.2215 3.8149 3.8149 4.5081 4.5081 5.6704 5.6704 5.9679 5.9679 6.1637 6.1637 k = 0.0000 0.0000 0.2259 ( 3549 PWs) bands (ev): -7.6066 -7.6066 -6.8807 -6.8807 -1.9011 -1.9011 1.7575 1.7575 2.8597 2.8597 3.1320 3.1320 3.2171 3.2171 3.8283 3.8283 4.5531 4.5531 5.6454 5.6454 5.9426 5.9426 6.1418 6.1418 k = 0.0000 0.0000 0.2392 ( 3549 PWs) bands (ev): -7.5869 -7.5869 -6.9102 -6.9102 -1.8623 -1.8623 1.7032 1.7032 2.8521 2.8521 3.1418 3.1418 3.2132 3.2132 3.8404 3.8404 4.5942 4.5942 5.6215 5.6215 5.9201 5.9201 6.1220 6.1220 k = 0.0000 0.0000 0.2525 ( 3560 PWs) bands (ev): -7.5682 -7.5682 -6.9374 -6.9374 -1.8276 -1.8276 1.6554 1.6554 2.8458 2.8458 3.1504 3.1504 3.2099 3.2099 3.8509 3.8509 4.6310 4.6310 5.5991 5.5991 5.9005 5.9005 6.1047 6.1047 k = 0.0000 0.0000 0.2658 ( 3560 PWs) bands (ev): -7.5512 -7.5512 -6.9615 -6.9615 -1.7979 -1.7979 1.6149 1.6149 2.8407 2.8407 3.1576 3.1576 3.2072 3.2072 3.8599 3.8599 4.6627 4.6627 5.5791 5.5791 5.8842 5.8842 6.0901 6.0901 k = 0.0000 0.0000 0.2791 ( 3560 PWs) bands (ev): -7.5367 -7.5367 -6.9816 -6.9816 -1.7740 -1.7740 1.5824 1.5824 2.8367 2.8367 3.1633 3.1633 3.2050 3.2050 3.8670 3.8670 4.6885 4.6885 5.5623 5.5623 5.8713 5.8713 6.0784 6.0784 k = 0.0000 0.0000 0.2923 ( 3560 PWs) bands (ev): -7.5255 -7.5255 -6.9969 -6.9969 -1.7564 -1.7564 1.5588 1.5588 2.8340 2.8340 3.1674 3.1674 3.2035 3.2035 3.8721 3.8721 4.7077 4.7077 5.5495 5.5495 5.8620 5.8620 6.0700 6.0700 k = 0.0000 0.0000 0.3056 ( 3566 PWs) bands (ev): -7.5184 -7.5184 -7.0065 -7.0065 -1.7456 -1.7456 1.5444 1.5444 2.8323 2.8323 3.1699 3.1699 3.2026 3.2026 3.8753 3.8753 4.7195 4.7195 5.5415 5.5415 5.8564 5.8564 6.0648 6.0648 k = 0.0000 0.0000 0.3189 ( 3590 PWs) bands (ev): -7.5159 -7.5159 -7.0097 -7.0097 -1.7420 -1.7420 1.5395 1.5395 2.8317 2.8317 3.1708 3.1708 3.2023 3.2023 3.8763 3.8763 4.7235 4.7235 5.5387 5.5387 5.8545 5.8545 6.0631 6.0631 k = 0.0000 0.0000 0.3189 ( 3590 PWs) bands (ev): -7.5159 -7.5159 -7.0097 -7.0097 -1.7420 -1.7420 1.5395 1.5395 2.8317 2.8317 3.1708 3.1708 3.2023 3.2023 3.8763 3.8763 4.7235 4.7235 5.5387 5.5387 5.8545 5.8545 6.0631 6.0631 k = 0.0116 0.0067 0.3189 ( 3570 PWs) bands (ev): -7.5150 -7.5150 -7.0090 -7.0090 -1.7432 -1.7432 1.5401 1.5401 2.8282 2.8282 3.1402 3.1402 3.2248 3.2248 3.8677 3.8677 4.7206 4.7206 5.5505 5.5505 5.8603 5.8603 6.0662 6.0662 k = 0.0233 0.0134 0.3189 ( 3562 PWs) bands (ev): -7.5121 -7.5121 -7.0070 -7.0070 -1.7467 -1.7467 1.5418 1.5418 2.8174 2.8174 3.0913 3.0913 3.2499 3.2499 3.8429 3.8429 4.7124 4.7124 5.5837 5.5837 5.8781 5.8781 6.0760 6.0760 k = 0.0349 0.0201 0.3189 ( 3562 PWs) bands (ev): -7.5073 -7.5073 -7.0036 -7.0036 -1.7526 -1.7526 1.5445 1.5445 2.7988 2.7988 3.0358 3.0358 3.2664 3.2664 3.8048 3.8048 4.6998 4.6998 5.6323 5.6323 5.9088 5.9088 6.0934 6.0934 k = 0.0465 0.0269 0.3189 ( 3568 PWs) bands (ev): -7.5006 -7.5006 -6.9988 -6.9988 -1.7609 -1.7609 1.5483 1.5483 2.7712 2.7712 2.9762 2.9762 3.2728 3.2728 3.7580 3.7580 4.6837 4.6837 5.6887 5.6887 5.9526 5.9526 6.1208 6.1208 k = 0.0581 0.0336 0.3189 ( 3556 PWs) bands (ev): -7.4921 -7.4921 -6.9928 -6.9928 -1.7716 -1.7716 1.5529 1.5529 2.7326 2.7326 2.9160 2.9160 3.2680 3.2680 3.7072 3.7072 4.6642 4.6642 5.7466 5.7466 6.0068 6.0068 6.1628 6.1628 k = 0.0698 0.0403 0.3189 ( 3556 PWs) bands (ev): -7.4816 -7.4816 -6.9854 -6.9854 -1.7848 -1.7848 1.5580 1.5580 2.6804 2.6804 2.8589 2.8589 3.2510 3.2510 3.6573 3.6573 4.6411 4.6411 5.8028 5.8028 6.0636 6.0636 6.2258 6.2258 k = 0.0814 0.0470 0.3189 ( 3560 PWs) bands (ev): -7.4693 -7.4693 -6.9767 -6.9767 -1.8004 -1.8004 1.5636 1.5636 2.6137 2.6137 2.8072 2.8072 3.2214 3.2214 3.6118 3.6118 4.6139 4.6139 5.8573 5.8573 6.1170 6.1170 6.3119 6.3119 k = 0.0930 0.0537 0.3189 ( 3564 PWs) bands (ev): -7.4552 -7.4552 -6.9668 -6.9668 -1.8185 -1.8185 1.5690 1.5690 2.5346 2.5346 2.7604 2.7604 3.1803 3.1803 3.5725 3.5725 4.5823 4.5823 5.9114 5.9114 6.1679 6.1679 6.4156 6.4156 k = 0.1047 0.0604 0.3189 ( 3568 PWs) bands (ev): -7.4393 -7.4393 -6.9556 -6.9556 -1.8392 -1.8392 1.5738 1.5738 2.4468 2.4468 2.7166 2.7166 3.1300 3.1300 3.5390 3.5390 4.5461 4.5461 5.9661 5.9661 6.2191 6.2191 6.5296 6.5296 k = 0.1163 0.0671 0.3189 ( 3576 PWs) bands (ev): -7.4216 -7.4216 -6.9433 -6.9433 -1.8625 -1.8625 1.5770 1.5770 2.3540 2.3540 2.6743 2.6743 3.0736 3.0736 3.5099 3.5099 4.5056 4.5056 6.0217 6.0217 6.2723 6.2723 6.6484 6.6484 k = 0.1279 0.0738 0.3189 ( 3578 PWs) bands (ev): -7.4022 -7.4022 -6.9298 -6.9298 -1.8884 -1.8884 1.5773 1.5773 2.2595 2.2595 2.6329 2.6329 3.0139 3.0139 3.4836 3.4836 4.4609 4.4609 6.0782 6.0782 6.3283 6.3283 6.7680 6.7680 k = 0.1395 0.0806 0.3189 ( 3576 PWs) bands (ev): -7.3811 -7.3811 -6.9153 -6.9153 -1.9169 -1.9169 1.5726 1.5726 2.1667 2.1667 2.5923 2.5923 2.9530 2.9530 3.4589 3.4589 4.4127 4.4127 6.1354 6.1354 6.3868 6.3868 6.8851 6.8851 k = 0.1512 0.0873 0.3189 ( 3564 PWs) bands (ev): -7.3584 -7.3584 -6.8997 -6.8997 -1.9480 -1.9480 1.5597 1.5597 2.0797 2.0797 2.5527 2.5527 2.8925 2.8925 3.4348 3.4348 4.3615 4.3615 6.1929 6.1929 6.4474 6.4474 6.9971 6.9971 k = 0.1628 0.0940 0.3189 ( 3572 PWs) bands (ev): -7.3340 -7.3340 -6.8831 -6.8831 -1.9818 -1.9818 1.5343 1.5343 2.0036 2.0036 2.5144 2.5144 2.8335 2.8335 3.4109 3.4109 4.3078 4.3078 6.2502 6.2502 6.5095 6.5095 7.1015 7.1015 k = 0.1744 0.1007 0.3189 ( 3572 PWs) bands (ev): -7.3082 -7.3082 -6.8656 -6.8656 -2.0181 -2.0181 1.4921 1.4921 1.9432 1.9432 2.4779 2.4779 2.7765 2.7765 3.3869 3.3869 4.2523 4.2523 6.3070 6.3070 6.5724 6.5724 7.1956 7.1956 k = 0.1860 0.1074 0.3189 ( 3556 PWs) bands (ev): -7.2809 -7.2809 -6.8473 -6.8473 -2.0569 -2.0569 1.4313 1.4313 1.9006 1.9006 2.4435 2.4435 2.7222 2.7222 3.3629 3.3629 4.1957 4.1957 6.3627 6.3627 6.6354 6.6354 7.2773 7.2773 k = 0.1977 0.1141 0.3189 ( 3552 PWs) bands (ev): -7.2521 -7.2521 -6.8282 -6.8282 -2.0982 -2.0982 1.3546 1.3546 1.8734 1.8734 2.4116 2.4116 2.6708 2.6708 3.3388 3.3388 4.1383 4.1383 6.4170 6.4170 6.6979 6.6979 7.3444 7.3444 k = 0.2093 0.1208 0.3189 ( 3556 PWs) bands (ev): -7.2221 -7.2221 -6.8084 -6.8084 -2.1418 -2.1418 1.2667 1.2667 1.8570 1.8570 2.3823 2.3823 2.6230 2.6230 3.3147 3.3147 4.0809 4.0809 6.4694 6.4694 6.7591 6.7591 7.3952 7.3952 k = 0.2209 0.1276 0.3189 ( 3560 PWs) bands (ev): -7.1909 -7.1909 -6.7880 -6.7880 -2.1876 -2.1876 1.1721 1.1721 1.8470 1.8470 2.3556 2.3556 2.5792 2.5792 3.2907 3.2907 4.0239 4.0239 6.5196 6.5196 6.8187 6.8187 7.4288 7.4288 k = 0.2326 0.1343 0.3189 ( 3552 PWs) bands (ev): -7.1585 -7.1585 -6.7672 -6.7672 -2.2354 -2.2354 1.0743 1.0743 1.8402 1.8402 2.3310 2.3310 2.5399 2.5399 3.2671 3.2671 3.9677 3.9677 6.5673 6.5673 6.8761 6.8761 7.4450 7.4450 k = 0.2442 0.1410 0.3189 ( 3544 PWs) bands (ev): -7.1251 -7.1251 -6.7459 -6.7459 -2.2851 -2.2851 0.9753 0.9753 1.8349 1.8349 2.3078 2.3078 2.5060 2.5060 3.2440 3.2440 3.9130 3.9130 6.6119 6.6119 6.9311 6.9311 7.4443 7.4443 k = 0.2558 0.1477 0.3189 ( 3540 PWs) bands (ev): -7.0907 -7.0907 -6.7244 -6.7244 -2.3363 -2.3363 0.8766 0.8766 1.8298 1.8298 2.2850 2.2850 2.4781 2.4781 3.2216 3.2216 3.8601 3.8601 6.6533 6.6533 6.9834 6.9834 7.4282 7.4282 k = 0.2674 0.1544 0.3189 ( 3536 PWs) bands (ev): -7.0556 -7.0556 -6.7028 -6.7028 -2.3889 -2.3889 0.7793 0.7793 1.8245 1.8245 2.2620 2.2620 2.4565 2.4565 3.2000 3.2000 3.8094 3.8094 6.6912 6.6912 7.0327 7.0327 7.3987 7.3987 k = 0.2791 0.1611 0.3189 ( 3544 PWs) bands (ev): -7.0199 -7.0199 -6.6811 -6.6811 -2.4426 -2.4426 0.6840 0.6840 1.8188 1.8188 2.2382 2.2382 2.4409 2.4409 3.1793 3.1793 3.7616 3.7616 6.7251 6.7251 7.0790 7.0790 7.3582 7.3582 k = 0.2907 0.1678 0.3189 ( 3546 PWs) bands (ev): -6.9836 -6.9836 -6.6595 -6.6595 -2.4971 -2.4971 0.5912 0.5912 1.8128 1.8128 2.2140 2.2140 2.4305 2.4305 3.1598 3.1598 3.7169 3.7169 6.7547 6.7547 7.1217 7.1217 7.3098 7.3098 k = 0.3023 0.1745 0.3189 ( 3542 PWs) bands (ev): -6.9470 -6.9470 -6.6381 -6.6381 -2.5519 -2.5519 0.5016 0.5016 1.8065 1.8065 2.1900 2.1900 2.4238 2.4238 3.1413 3.1413 3.6760 3.6760 6.7793 6.7793 7.1587 7.1587 7.2583 7.2583 k = 0.3140 0.1813 0.3189 ( 3542 PWs) bands (ev): -6.9103 -6.9103 -6.6172 -6.6172 -2.6069 -2.6069 0.4153 0.4153 1.8002 1.8002 2.1667 2.1667 2.4194 2.4194 3.1240 3.1240 3.6393 3.6393 6.7980 6.7980 7.1697 7.1697 7.2272 7.2272 k = 0.3256 0.1880 0.3189 ( 3542 PWs) bands (ev): -6.8736 -6.8736 -6.5968 -6.5968 -2.6615 -2.6615 0.3328 0.3328 1.7938 1.7938 2.1449 2.1449 2.4160 2.4160 3.1078 3.1078 3.6072 3.6072 6.8086 6.8086 7.1270 7.1270 7.2483 7.2483 k = 0.3372 0.1947 0.3189 ( 3542 PWs) bands (ev): -6.8371 -6.8371 -6.5771 -6.5771 -2.7155 -2.7155 0.2543 0.2543 1.7876 1.7876 2.1250 2.1250 2.4125 2.4125 3.0924 3.0924 3.5802 3.5802 6.8076 6.8076 7.0789 7.0789 7.2788 7.2788 k = 0.3488 0.2014 0.3189 ( 3544 PWs) bands (ev): -6.8010 -6.8010 -6.5582 -6.5582 -2.7683 -2.7683 0.1801 0.1801 1.7815 1.7815 2.1076 2.1076 2.4082 2.4082 3.0779 3.0779 3.5586 3.5586 6.7905 6.7905 7.0418 7.0418 7.3084 7.3084 k = 0.3605 0.2081 0.3189 ( 3546 PWs) bands (ev): -6.7656 -6.7656 -6.5404 -6.5404 -2.8196 -2.8196 0.1103 0.1103 1.7754 1.7754 2.0930 2.0930 2.4025 2.4025 3.0638 3.0638 3.5424 3.5424 6.7554 6.7554 7.0201 7.0201 7.3361 7.3361 k = 0.3721 0.2148 0.3189 ( 3550 PWs) bands (ev): -6.7311 -6.7311 -6.5238 -6.5238 -2.8690 -2.8690 0.0453 0.0453 1.7695 1.7695 2.0813 2.0813 2.3950 2.3950 3.0503 3.0503 3.5315 3.5315 6.7064 6.7064 7.0114 7.0114 7.3616 7.3616 k = 0.3837 0.2215 0.3189 ( 3534 PWs) bands (ev): -6.6978 -6.6978 -6.5086 -6.5086 -2.9160 -2.9160 -0.0147 -0.0147 1.7635 1.7635 2.0727 2.0727 2.3857 2.3857 3.0371 3.0371 3.5258 3.5258 6.6502 6.6502 7.0105 7.0105 7.3849 7.3849 k = 0.3953 0.2283 0.3189 ( 3528 PWs) bands (ev): -6.6658 -6.6658 -6.4950 -6.4950 -2.9602 -2.9602 -0.0697 -0.0697 1.7576 1.7576 2.0672 2.0672 2.3747 2.3747 3.0244 3.0244 3.5245 3.5245 6.5917 6.5917 7.0135 7.0135 7.4060 7.4060 k = 0.4070 0.2350 0.3189 ( 3524 PWs) bands (ev): -6.6354 -6.6354 -6.4831 -6.4831 -3.0011 -3.0011 -0.1194 -0.1194 1.7519 1.7519 2.0646 2.0646 2.3621 2.3621 3.0124 3.0124 3.5269 3.5269 6.5342 6.5342 7.0182 7.0182 7.4248 7.4248 k = 0.4186 0.2417 0.3189 ( 3526 PWs) bands (ev): -6.6070 -6.6070 -6.4731 -6.4731 -3.0384 -3.0384 -0.1636 -0.1636 1.7463 1.7463 2.0647 2.0647 2.3484 2.3484 3.0011 3.0011 3.5320 3.5320 6.4799 6.4799 7.0235 7.0235 7.4414 7.4414 k = 0.4302 0.2484 0.3189 ( 3526 PWs) bands (ev): -6.5806 -6.5806 -6.4651 -6.4651 -3.0716 -3.0716 -0.2023 -0.2023 1.7411 1.7411 2.0670 2.0670 2.3341 2.3341 2.9908 2.9908 3.5391 3.5391 6.4302 6.4302 7.0286 7.0286 7.4559 7.4559 k = 0.4419 0.2551 0.3189 ( 3526 PWs) bands (ev): -6.5566 -6.5566 -6.4594 -6.4594 -3.1004 -3.1004 -0.2352 -0.2352 1.7363 1.7363 2.0712 2.0712 2.3197 2.3197 2.9817 2.9817 3.5469 3.5469 6.3862 6.3862 7.0334 7.0334 7.4681 7.4681 k = 0.4535 0.2618 0.3189 ( 3514 PWs) bands (ev): -6.5352 -6.5352 -6.4560 -6.4560 -3.1245 -3.1245 -0.2623 -0.2623 1.7322 1.7322 2.0765 2.0765 2.3059 2.3059 2.9740 2.9740 3.5548 3.5548 6.3491 6.3491 7.0375 7.0375 7.4781 7.4781 k = 0.4651 0.2685 0.3189 ( 3512 PWs) bands (ev): -6.5166 -6.5166 -6.4549 -6.4549 -3.1435 -3.1435 -0.2835 -0.2835 1.7289 1.7289 2.0821 2.0821 2.2936 2.2936 2.9679 2.9679 3.5618 3.5618 6.3193 6.3193 7.0409 7.0409 7.4860 7.4860 k = 0.4767 0.2752 0.3189 ( 3520 PWs) bands (ev): -6.5013 -6.5013 -6.4560 -6.4560 -3.1573 -3.1573 -0.2986 -0.2986 1.7264 1.7264 2.0873 2.0873 2.2837 2.2837 2.9634 2.9634 3.5673 3.5673 6.2977 6.2977 7.0433 7.0433 7.4916 7.4916 k = 0.4884 0.2820 0.3189 ( 3516 PWs) bands (ev): -6.4902 -6.4902 -6.4585 -6.4585 -3.1656 -3.1656 -0.3078 -0.3078 1.7249 1.7249 2.0909 2.0909 2.2772 2.2772 2.9607 2.9607 3.5708 3.5708 6.2845 6.2845 7.0448 7.0448 7.4949 7.4949 k = 0.5000 0.2887 0.3189 ( 3520 PWs) bands (ev): -6.4857 -6.4857 -6.4601 -6.4601 -3.1684 -3.1684 -0.3108 -0.3108 1.7244 1.7244 2.0922 2.0922 2.2749 2.2749 2.9598 2.9598 3.5720 3.5720 6.2801 6.2801 7.0453 7.0453 7.4961 7.4961 k = 0.5000 0.2887 0.3189 ( 3520 PWs) bands (ev): -6.4857 -6.4857 -6.4601 -6.4601 -3.1684 -3.1684 -0.3108 -0.3108 1.7244 1.7244 2.0922 2.0922 2.2749 2.2749 2.9598 2.9598 3.5720 3.5720 6.2801 6.2801 7.0453 7.0453 7.4961 7.4961 k = 0.4933 0.3002 0.3189 ( 3516 PWs) bands (ev): -6.4852 -6.4852 -6.4597 -6.4597 -3.1684 -3.1684 -0.3098 -0.3098 1.7103 1.7103 2.0588 2.0588 2.3149 2.3149 2.9640 2.9640 3.5735 3.5735 6.2812 6.2812 7.0465 7.0465 7.4918 7.4918 k = 0.4867 0.3118 0.3189 ( 3524 PWs) bands (ev): -6.4838 -6.4838 -6.4587 -6.4587 -3.1684 -3.1684 -0.3066 -0.3066 1.6694 1.6694 1.9973 1.9973 2.3954 2.3954 2.9765 2.9765 3.5782 3.5782 6.2845 6.2845 7.0498 7.0498 7.4791 7.4791 k = 0.4800 0.3233 0.3189 ( 3524 PWs) bands (ev): -6.4815 -6.4815 -6.4571 -6.4571 -3.1684 -3.1684 -0.3013 -0.3013 1.6059 1.6059 1.9341 1.9341 2.4856 2.4856 2.9970 2.9970 3.5862 3.5862 6.2898 6.2898 7.0544 7.0544 7.4589 7.4589 k = 0.4733 0.3349 0.3189 ( 3528 PWs) bands (ev): -6.4782 -6.4782 -6.4548 -6.4548 -3.1685 -3.1685 -0.2940 -0.2940 1.5266 1.5266 1.8723 1.8723 2.5764 2.5764 3.0249 3.0249 3.5981 3.5981 6.2970 6.2970 7.0587 7.0587 7.4326 7.4326 k = 0.4667 0.3464 0.3189 ( 3510 PWs) bands (ev): -6.4741 -6.4741 -6.4519 -6.4519 -3.1686 -3.1686 -0.2846 -0.2846 1.4377 1.4377 1.8098 1.8098 2.6634 2.6634 3.0597 3.0597 3.6145 3.6145 6.3059 6.3059 7.0605 7.0605 7.4024 7.4024 k = 0.4600 0.3580 0.3189 ( 3516 PWs) bands (ev): -6.4692 -6.4692 -6.4484 -6.4484 -3.1689 -3.1689 -0.2731 -0.2731 1.3441 1.3441 1.7451 1.7451 2.7437 2.7437 3.1006 3.1006 3.6362 3.6362 6.3163 6.3163 7.0566 7.0566 7.3711 7.3711 k = 0.4533 0.3695 0.3189 ( 3520 PWs) bands (ev): -6.4635 -6.4635 -6.4443 -6.4443 -3.1693 -3.1693 -0.2596 -0.2596 1.2489 1.2489 1.6775 1.6775 2.8155 2.8155 3.1463 3.1463 3.6644 3.6644 6.3277 6.3277 7.0433 7.0433 7.3421 7.3421 k = 0.4467 0.3811 0.3189 ( 3520 PWs) bands (ev): -6.4570 -6.4570 -6.4398 -6.4398 -3.1699 -3.1699 -0.2441 -0.2441 1.1540 1.1540 1.6070 1.6070 2.8785 2.8785 3.1944 3.1944 3.7003 3.7003 6.3401 6.3401 7.0180 7.0180 7.3178 7.3178 k = 0.4400 0.3926 0.3189 ( 3516 PWs) bands (ev): -6.4499 -6.4499 -6.4348 -6.4348 -3.1708 -3.1708 -0.2267 -0.2267 1.0609 1.0609 1.5341 1.5341 2.9332 2.9332 3.2419 3.2419 3.7447 3.7447 6.3532 6.3532 6.9801 6.9801 7.2983 7.2983 k = 0.4333 0.4041 0.3189 ( 3520 PWs) bands (ev): -6.4423 -6.4423 -6.4293 -6.4293 -3.1720 -3.1720 -0.2074 -0.2074 0.9705 0.9705 1.4593 1.4593 2.9812 2.9812 3.2860 3.2860 3.7977 3.7977 6.3665 6.3665 6.9318 6.9318 7.2813 7.2813 k = 0.4267 0.4157 0.3189 ( 3516 PWs) bands (ev): -6.4342 -6.4342 -6.4235 -6.4235 -3.1735 -3.1735 -0.1863 -0.1863 0.8836 0.8836 1.3832 1.3832 3.0239 3.0239 3.3252 3.3252 3.8585 3.8585 6.3800 6.3800 6.8764 6.8764 7.2638 7.2638 k = 0.4200 0.4272 0.3189 ( 3520 PWs) bands (ev): -6.4257 -6.4257 -6.4174 -6.4174 -3.1754 -3.1754 -0.1634 -0.1634 0.8009 0.8009 1.3064 1.3064 3.0627 3.0627 3.3589 3.3589 3.9251 3.9251 6.3931 6.3931 6.8171 6.8171 7.2434 7.2434 k = 0.4133 0.4388 0.3189 ( 3520 PWs) bands (ev): -6.4170 -6.4170 -6.4111 -6.4111 -3.1777 -3.1777 -0.1388 -0.1388 0.7228 0.7228 1.2297 1.2297 3.0983 3.0983 3.3875 3.3875 3.9952 3.9952 6.4054 6.4054 6.7568 6.7568 7.2184 7.2184 k = 0.4067 0.4503 0.3189 ( 3520 PWs) bands (ev): -6.4082 -6.4082 -6.4046 -6.4046 -3.1804 -3.1804 -0.1128 -0.1128 0.6498 0.6498 1.1535 1.1535 3.1313 3.1313 3.4119 3.4119 4.0665 4.0665 6.4162 6.4162 6.6980 6.6980 7.1885 7.1885 k = 0.4000 0.4619 0.3189 ( 3520 PWs) bands (ev): -6.3994 -6.3994 -6.3981 -6.3981 -3.1835 -3.1835 -0.0855 -0.0855 0.5823 0.5823 1.0785 1.0785 3.1622 3.1622 3.4329 3.4329 4.1367 4.1367 6.4241 6.4241 6.6435 6.6435 7.1539 7.1539 k = 0.3933 0.4734 0.3189 ( 3520 PWs) bands (ev): -6.3917 -6.3917 -6.3906 -6.3906 -3.1870 -3.1870 -0.0571 -0.0571 0.5207 0.5207 1.0055 1.0055 3.1910 3.1910 3.4510 3.4510 4.2039 4.2039 6.4274 6.4274 6.5963 6.5963 7.1155 7.1155 k = 0.3867 0.4850 0.3189 ( 3520 PWs) bands (ev): -6.3852 -6.3852 -6.3824 -6.3824 -3.1909 -3.1909 -0.0281 -0.0281 0.4654 0.4654 0.9349 0.9349 3.2179 3.2179 3.4666 3.4666 4.2664 4.2664 6.4232 6.4232 6.5601 6.5601 7.0748 7.0748 k = 0.3800 0.4965 0.3189 ( 3532 PWs) bands (ev): -6.3790 -6.3790 -6.3746 -6.3746 -3.1949 -3.1949 0.0011 0.0011 0.4168 0.4168 0.8675 0.8675 3.2428 3.2428 3.4801 3.4801 4.3229 4.3229 6.4104 6.4104 6.5368 6.5368 7.0335 7.0335 k = 0.3733 0.5081 0.3189 ( 3532 PWs) bands (ev): -6.3731 -6.3731 -6.3674 -6.3674 -3.1991 -3.1991 0.0298 0.0298 0.3753 0.3753 0.8041 0.8041 3.2656 3.2656 3.4917 3.4917 4.3723 4.3723 6.3926 6.3926 6.5229 6.5229 6.9937 6.9937 k = 0.3667 0.5196 0.3189 ( 3536 PWs) bands (ev): -6.3676 -6.3676 -6.3611 -6.3611 -3.2033 -3.2033 0.0568 0.0568 0.3415 0.3415 0.7456 0.7456 3.2859 3.2859 3.5013 3.5013 4.4138 4.4138 6.3759 6.3759 6.5123 6.5123 6.9574 6.9574 k = 0.3600 0.5312 0.3189 ( 3540 PWs) bands (ev): -6.3625 -6.3625 -6.3559 -6.3559 -3.2072 -3.2072 0.0807 0.0807 0.3162 0.3162 0.6934 0.6934 3.3036 3.3036 3.5091 3.5091 4.4470 4.4470 6.3648 6.3648 6.5003 6.5003 6.9266 6.9266 k = 0.3533 0.5427 0.3189 ( 3548 PWs) bands (ev): -6.3580 -6.3580 -6.3519 -6.3519 -3.2107 -3.2107 0.0996 0.0996 0.2996 0.2996 0.6489 0.6489 3.3182 3.3182 3.5151 3.5151 4.4716 4.4716 6.3616 6.3616 6.4843 6.4843 6.9029 6.9029 k = 0.3467 0.5543 0.3189 ( 3546 PWs) bands (ev): -6.3542 -6.3542 -6.3493 -6.3493 -3.2136 -3.2136 0.1122 0.1122 0.2912 0.2912 0.6144 0.6144 3.3292 3.3292 3.5193 3.5193 4.4882 4.4882 6.3673 6.3673 6.4639 6.4639 6.8869 6.8869 k = 0.3400 0.5658 0.3189 ( 3550 PWs) bands (ev): -6.3512 -6.3512 -6.3483 -6.3483 -3.2155 -3.2155 0.1187 0.1187 0.2886 0.2886 0.5923 0.5923 3.3361 3.3361 3.5218 3.5218 4.4974 4.4974 6.3811 6.3811 6.4404 6.4404 6.8781 6.8781 k = 0.3333 0.5774 0.3189 ( 3546 PWs) bands (ev): -6.3492 -6.3492 -6.3489 -6.3489 -3.2161 -3.2161 0.1204 0.1204 0.2883 0.2883 0.5847 0.5847 3.3386 3.3386 3.5226 3.5226 4.5002 4.5002 6.3946 6.3946 6.4235 6.4235 6.8755 6.8755 k = 0.3333 0.5774 0.3189 ( 3546 PWs) bands (ev): -6.3492 -6.3492 -6.3489 -6.3489 -3.2161 -3.2161 0.1204 0.1204 0.2883 0.2883 0.5847 0.5847 3.3386 3.3386 3.5226 3.5226 4.5002 4.5002 6.3946 6.3946 6.4235 6.4235 6.8755 6.8755 k = 0.3265 0.5656 0.3189 ( 3554 PWs) bands (ev): -6.3518 -6.3518 -6.3478 -6.3478 -3.2153 -3.2153 0.1191 0.1191 0.2884 0.2884 0.5924 0.5924 3.3359 3.3359 3.5218 3.5218 4.4977 4.4977 6.3768 6.3768 6.4452 6.4452 6.8778 6.8778 k = 0.3197 0.5538 0.3189 ( 3546 PWs) bands (ev): -6.3567 -6.3567 -6.3476 -6.3476 -3.2127 -3.2127 0.1155 0.1155 0.2896 0.2896 0.6137 0.6137 3.3279 3.3279 3.5190 3.5190 4.4912 4.4912 6.3502 6.3502 6.4838 6.4838 6.8838 6.8838 k = 0.3129 0.5420 0.3189 ( 3542 PWs) bands (ev): -6.3640 -6.3640 -6.3486 -6.3486 -3.2079 -3.2079 0.1103 0.1103 0.2943 0.2943 0.6457 0.6457 3.3145 3.3145 3.5143 3.5143 4.4820 4.4820 6.3247 6.3247 6.5296 6.5296 6.8925 6.8925 k = 0.3061 0.5302 0.3189 ( 3538 PWs) bands (ev): -6.3736 -6.3736 -6.3508 -6.3508 -3.2007 -3.2007 0.1040 0.1040 0.3048 0.3048 0.6854 0.6854 3.2958 3.2958 3.5072 3.5072 4.4712 4.4712 6.3022 6.3022 6.5807 6.5807 6.9033 6.9033 k = 0.2993 0.5184 0.3189 ( 3538 PWs) bands (ev): -6.3857 -6.3857 -6.3543 -6.3543 -3.1909 -3.1909 0.0977 0.0977 0.3219 0.3219 0.7307 0.7307 3.2723 3.2723 3.4974 3.4974 4.4599 4.4599 6.2833 6.2833 6.6356 6.6356 6.9157 6.9157 k = 0.2925 0.5067 0.3189 ( 3548 PWs) bands (ev): -6.4003 -6.4003 -6.3591 -6.3591 -3.1782 -3.1782 0.0926 0.0926 0.3457 0.3457 0.7801 0.7801 3.2446 3.2446 3.4847 3.4847 4.4488 4.4488 6.2686 6.2686 6.6931 6.6931 6.9299 6.9299 k = 0.2857 0.4949 0.3189 ( 3552 PWs) bands (ev): -6.4174 -6.4174 -6.3653 -6.3653 -3.1626 -3.1626 0.0899 0.0899 0.3758 0.3758 0.8326 0.8326 3.2132 3.2132 3.4689 3.4689 4.4384 4.4384 6.2581 6.2581 6.7514 6.7514 6.9464 6.9464 k = 0.2789 0.4831 0.3189 ( 3544 PWs) bands (ev): -6.4369 -6.4369 -6.3728 -6.3728 -3.1439 -3.1439 0.0905 0.0905 0.4116 0.4116 0.8873 0.8873 3.1789 3.1789 3.4499 3.4499 4.4292 4.4292 6.2515 6.2515 6.8083 6.8083 6.9665 6.9665 k = 0.2721 0.4713 0.3189 ( 3544 PWs) bands (ev): -6.4589 -6.4589 -6.3817 -6.3817 -3.1220 -3.1220 0.0951 0.0951 0.4526 0.4526 0.9439 0.9439 3.1422 3.1422 3.4279 3.4279 4.4212 4.4212 6.2486 6.2486 6.8606 6.8606 6.9930 6.9930 k = 0.2653 0.4595 0.3189 ( 3532 PWs) bands (ev): -6.4832 -6.4832 -6.3920 -6.3920 -3.0970 -3.0970 0.1042 0.1042 0.4984 0.4984 1.0018 1.0018 3.1040 3.1040 3.4029 3.4029 4.4147 4.4147 6.2488 6.2488 6.9041 6.9041 7.0296 7.0296 k = 0.2585 0.4477 0.3189 ( 3528 PWs) bands (ev): -6.5097 -6.5097 -6.4037 -6.4037 -3.0688 -3.0688 0.1182 0.1182 0.5485 0.5485 1.0606 1.0606 3.0648 3.0648 3.3755 3.3755 4.4094 4.4094 6.2514 6.2514 6.9376 6.9376 7.0770 7.0770 k = 0.2517 0.4360 0.3189 ( 3536 PWs) bands (ev): -6.5382 -6.5382 -6.4166 -6.4166 -3.0375 -3.0375 0.1373 0.1373 0.6025 0.6025 1.1201 1.1201 3.0253 3.0253 3.3461 3.3461 4.4053 4.4053 6.2555 6.2555 6.9643 6.9643 7.1318 7.1318 k = 0.2449 0.4242 0.3189 ( 3536 PWs) bands (ev): -6.5685 -6.5685 -6.4309 -6.4309 -3.0033 -3.0033 0.1616 0.1616 0.6602 0.6602 1.1800 1.1800 2.9860 2.9860 3.3152 3.3152 4.4021 4.4021 6.2604 6.2604 6.9882 6.9882 7.1896 7.1896 k = 0.2381 0.4124 0.3189 ( 3534 PWs) bands (ev): -6.6006 -6.6006 -6.4464 -6.4464 -2.9662 -2.9662 0.1911 0.1911 0.7211 0.7211 1.2398 1.2398 2.9474 2.9474 3.2834 3.2834 4.3998 4.3998 6.2652 6.2652 7.0116 7.0116 7.2477 7.2477 k = 0.2313 0.4006 0.3189 ( 3538 PWs) bands (ev): -6.6341 -6.6341 -6.4630 -6.4630 -2.9265 -2.9265 0.2260 0.2260 0.7849 0.7849 1.2993 1.2993 2.9100 2.9100 3.2514 3.2514 4.3981 4.3981 6.2691 6.2691 7.0358 7.0358 7.3044 7.3044 k = 0.2245 0.3888 0.3189 ( 3542 PWs) bands (ev): -6.6689 -6.6689 -6.4807 -6.4807 -2.8844 -2.8844 0.2661 0.2661 0.8513 0.8513 1.3582 1.3582 2.8742 2.8742 3.2198 3.2198 4.3968 4.3968 6.2714 6.2714 7.0614 7.0614 7.3585 7.3585 k = 0.2177 0.3770 0.3189 ( 3542 PWs) bands (ev): -6.7048 -6.7048 -6.4994 -6.4994 -2.8401 -2.8401 0.3114 0.3114 0.9199 0.9199 1.4160 1.4160 2.8405 2.8405 3.1895 3.1895 4.3958 4.3958 6.2717 6.2717 7.0885 7.0885 7.4088 7.4088 k = 0.2109 0.3653 0.3189 ( 3542 PWs) bands (ev): -6.7416 -6.7416 -6.5190 -6.5190 -2.7938 -2.7938 0.3618 0.3618 0.9904 0.9904 1.4726 1.4726 2.8092 2.8092 3.1611 3.1611 4.3950 4.3950 6.2696 6.2696 7.1169 7.1169 7.4544 7.4544 k = 0.2041 0.3535 0.3189 ( 3538 PWs) bands (ev): -6.7790 -6.7790 -6.5393 -6.5393 -2.7459 -2.7459 0.4171 0.4171 1.0624 1.0624 1.5273 1.5273 2.7807 2.7807 3.1353 3.1353 4.3943 4.3943 6.2649 6.2649 7.1460 7.1460 7.4944 7.4944 k = 0.1973 0.3417 0.3189 ( 3542 PWs) bands (ev): -6.8169 -6.8169 -6.5603 -6.5603 -2.6966 -2.6966 0.4773 0.4773 1.1356 1.1356 1.5799 1.5799 2.7552 2.7552 3.1129 3.1129 4.3936 4.3936 6.2576 6.2576 7.1752 7.1752 7.5279 7.5279 k = 0.1905 0.3299 0.3189 ( 3536 PWs) bands (ev): -6.8550 -6.8550 -6.5819 -6.5819 -2.6462 -2.6462 0.5420 0.5420 1.2096 1.2096 1.6299 1.6299 2.7332 2.7332 3.0945 3.0945 4.3930 4.3930 6.2478 6.2478 7.2032 7.2032 7.5541 7.5541 k = 0.1837 0.3181 0.3189 ( 3538 PWs) bands (ev): -6.8932 -6.8932 -6.6039 -6.6039 -2.5949 -2.5949 0.6110 0.6110 1.2840 1.2840 1.6769 1.6769 2.7151 2.7151 3.0807 3.0807 4.3925 4.3925 6.2356 6.2356 7.2289 7.2289 7.5722 7.5722 k = 0.1769 0.3063 0.3189 ( 3538 PWs) bands (ev): -6.9313 -6.9313 -6.6262 -6.6262 -2.5432 -2.5432 0.6841 0.6841 1.3583 1.3583 1.7207 1.7207 2.7012 2.7012 3.0719 3.0719 4.3921 4.3921 6.2214 6.2214 7.2509 7.2509 7.5818 7.5818 k = 0.1701 0.2946 0.3189 ( 3538 PWs) bands (ev): -6.9691 -6.9691 -6.6488 -6.6488 -2.4913 -2.4913 0.7609 0.7609 1.4321 1.4321 1.7610 1.7610 2.6921 2.6921 3.0687 3.0687 4.3919 4.3919 6.2055 6.2055 7.2675 7.2675 7.5823 7.5823 k = 0.1633 0.2828 0.3189 ( 3538 PWs) bands (ev): -7.0065 -7.0065 -6.6714 -6.6714 -2.4396 -2.4396 0.8410 0.8410 1.5048 1.5048 1.7979 1.7979 2.6882 2.6882 3.0711 3.0711 4.3922 4.3922 6.1880 6.1880 7.2772 7.2772 7.5737 7.5737 k = 0.1565 0.2710 0.3189 ( 3538 PWs) bands (ev): -7.0434 -7.0434 -6.6940 -6.6940 -2.3882 -2.3882 0.9238 0.9238 1.5755 1.5755 1.8320 1.8320 2.6898 2.6898 3.0791 3.0791 4.3930 4.3930 6.1694 6.1694 7.2784 7.2784 7.5558 7.5558 k = 0.1497 0.2592 0.3189 ( 3534 PWs) bands (ev): -7.0795 -7.0795 -6.7165 -6.7165 -2.3375 -2.3375 1.0086 1.0086 1.6432 1.6432 1.8644 1.8644 2.6972 2.6972 3.0927 3.0927 4.3945 4.3945 6.1498 6.1498 7.2697 7.2697 7.5291 7.5291 k = 0.1429 0.2474 0.3189 ( 3522 PWs) bands (ev): -7.1148 -7.1148 -6.7388 -6.7388 -2.2878 -2.2878 1.0945 1.0945 1.7061 1.7061 1.8976 1.8976 2.7105 2.7105 3.1114 3.1114 4.3971 4.3971 6.1296 6.1296 7.2498 7.2498 7.4939 7.4939 k = 0.1361 0.2357 0.3189 ( 3534 PWs) bands (ev): -7.1491 -7.1491 -6.7607 -6.7607 -2.2394 -2.2394 1.1803 1.1803 1.7620 1.7620 1.9350 1.9350 2.7295 2.7295 3.1348 3.1348 4.4008 4.4008 6.1089 6.1089 7.2180 7.2180 7.4504 7.4504 k = 0.1293 0.2239 0.3189 ( 3546 PWs) bands (ev): -7.1824 -7.1824 -6.7822 -6.7822 -2.1924 -2.1924 1.2640 1.2640 1.8096 1.8096 1.9801 1.9801 2.7538 2.7538 3.1622 3.1622 4.4060 4.4060 6.0879 6.0879 7.1744 7.1744 7.3987 7.3987 k = 0.1224 0.2121 0.3189 ( 3546 PWs) bands (ev): -7.2144 -7.2144 -6.8031 -6.8031 -2.1472 -2.1472 1.3432 1.3432 1.8507 1.8507 2.0338 2.0338 2.7829 2.7829 3.1931 3.1931 4.4129 4.4129 6.0669 6.0669 7.1196 7.1196 7.3387 7.3387 k = 0.1156 0.2003 0.3189 ( 3548 PWs) bands (ev): -7.2453 -7.2453 -6.8234 -6.8234 -2.1038 -2.1038 1.4144 1.4144 1.8910 1.8910 2.0943 2.0943 2.8161 2.8161 3.2266 3.2266 4.4218 4.4218 6.0459 6.0459 7.0548 7.0548 7.2702 7.2702 k = 0.1088 0.1885 0.3189 ( 3556 PWs) bands (ev): -7.2747 -7.2747 -6.8430 -6.8430 -2.0626 -2.0626 1.4740 1.4740 1.9368 1.9368 2.1592 2.1592 2.8527 2.8527 3.2619 3.2619 4.4330 4.4330 6.0251 6.0251 6.9816 6.9816 7.1930 7.1930 k = 0.1020 0.1767 0.3189 ( 3566 PWs) bands (ev): -7.3028 -7.3028 -6.8618 -6.8618 -2.0236 -2.0236 1.5191 1.5191 1.9928 1.9928 2.2269 2.2269 2.8921 2.8921 3.2983 3.2983 4.4465 4.4465 6.0045 6.0045 6.9016 6.9016 7.1072 7.1072 k = 0.0952 0.1650 0.3189 ( 3558 PWs) bands (ev): -7.3293 -7.3293 -6.8798 -6.8798 -1.9869 -1.9869 1.5497 1.5497 2.0602 2.0602 2.2963 2.2963 2.9337 2.9337 3.3352 3.3352 4.4624 4.4624 5.9841 5.9841 6.8167 6.8167 7.0133 7.0133 k = 0.0884 0.1532 0.3189 ( 3566 PWs) bands (ev): -7.3542 -7.3542 -6.8968 -6.8968 -1.9527 -1.9527 1.5679 1.5679 2.1371 2.1371 2.3666 2.3666 2.9771 2.9771 3.3720 3.3720 4.4808 4.4808 5.9638 5.9638 6.7286 6.7286 6.9122 6.9122 k = 0.0816 0.1414 0.3189 ( 3574 PWs) bands (ev): -7.3776 -7.3776 -6.9128 -6.9128 -1.9211 -1.9211 1.5769 1.5769 2.2202 2.2202 2.4371 2.4371 3.0218 3.0218 3.4083 3.4083 4.5014 4.5014 5.9435 5.9435 6.6389 6.6389 6.8051 6.8051 k = 0.0748 0.1296 0.3189 ( 3578 PWs) bands (ev): -7.3992 -7.3992 -6.9277 -6.9277 -1.8921 -1.8921 1.5797 1.5797 2.3063 2.3063 2.5071 2.5071 3.0672 3.0672 3.4444 3.4444 4.5240 4.5240 5.9230 5.9230 6.5492 6.5492 6.6936 6.6936 k = 0.0680 0.1178 0.3189 ( 3566 PWs) bands (ev): -7.4191 -7.4191 -6.9416 -6.9416 -1.8656 -1.8656 1.5785 1.5785 2.3925 2.3925 2.5760 2.5760 3.1124 3.1124 3.4806 3.4806 4.5479 4.5479 5.9016 5.9016 6.4610 6.4610 6.5801 6.5801 k = 0.0612 0.1060 0.3189 ( 3566 PWs) bands (ev): -7.4373 -7.4373 -6.9542 -6.9542 -1.8418 -1.8418 1.5749 1.5749 2.4760 2.4760 2.6435 2.6435 3.1561 3.1561 3.5181 3.5181 4.5726 4.5726 5.8787 5.8787 6.3747 6.3747 6.4680 6.4680 k = 0.0544 0.0943 0.3189 ( 3558 PWs) bands (ev): -7.4536 -7.4536 -6.9657 -6.9657 -1.8206 -1.8206 1.5698 1.5698 2.5543 2.5543 2.7096 2.7096 3.1961 3.1961 3.5583 3.5583 4.5973 4.5973 5.8530 5.8530 6.2887 6.2887 6.3635 6.3635 k = 0.0476 0.0825 0.3189 ( 3554 PWs) bands (ev): -7.4681 -7.4681 -6.9758 -6.9758 -1.8019 -1.8019 1.5642 1.5642 2.6245 2.6245 2.7751 2.7751 3.2299 3.2299 3.6024 3.6024 4.6213 4.6213 5.8230 5.8230 6.1989 6.1989 6.2761 6.2761 k = 0.0408 0.0707 0.3189 ( 3562 PWs) bands (ev): -7.4807 -7.4807 -6.9847 -6.9847 -1.7859 -1.7859 1.5585 1.5585 2.6844 2.6844 2.8408 2.8408 3.2549 3.2549 3.6511 3.6511 4.6439 4.6439 5.7866 5.7866 6.1078 6.1078 6.2091 6.2091 k = 0.0340 0.0589 0.3189 ( 3562 PWs) bands (ev): -7.4914 -7.4914 -6.9923 -6.9923 -1.7724 -1.7724 1.5532 1.5532 2.7329 2.7329 2.9067 2.9067 3.2697 3.2697 3.7030 3.7030 4.6647 4.6647 5.7419 5.7419 6.0255 6.0255 6.1584 6.1584 k = 0.0272 0.0471 0.3189 ( 3562 PWs) bands (ev): -7.5002 -7.5002 -6.9986 -6.9986 -1.7614 -1.7614 1.5485 1.5485 2.7703 2.7703 2.9714 2.9714 3.2737 3.2737 3.7551 3.7551 4.6833 4.6833 5.6893 5.6893 5.9593 5.9593 6.1207 6.1207 k = 0.0204 0.0353 0.3189 ( 3560 PWs) bands (ev): -7.5071 -7.5071 -7.0034 -7.0034 -1.7529 -1.7529 1.5447 1.5447 2.7980 2.7980 3.0331 3.0331 3.2670 3.2670 3.8031 3.8031 4.6993 4.6993 5.6340 5.6340 5.9110 5.9110 6.0940 6.0940 k = 0.0136 0.0236 0.3189 ( 3564 PWs) bands (ev): -7.5120 -7.5120 -7.0069 -7.0069 -1.7468 -1.7468 1.5418 1.5418 2.8170 2.8170 3.0899 3.0899 3.2504 3.2504 3.8420 3.8420 4.7121 4.7121 5.5848 5.5848 5.8788 5.8788 6.0763 6.0763 k = 0.0068 0.0118 0.3189 ( 3570 PWs) bands (ev): -7.5149 -7.5149 -7.0090 -7.0090 -1.7432 -1.7432 1.5401 1.5401 2.8281 2.8281 3.1396 3.1396 3.2252 3.2252 3.8675 3.8675 4.7205 4.7205 5.5509 5.5509 5.8605 5.8605 6.0663 6.0663 k = 0.0000 0.0000 0.3189 ( 3590 PWs) bands (ev): -7.5159 -7.5159 -7.0097 -7.0097 -1.7420 -1.7420 1.5395 1.5395 2.8317 2.8317 3.1708 3.1708 3.2023 3.2023 3.8763 3.8763 4.7235 4.7235 5.5387 5.5387 5.8545 5.8545 6.0631 6.0631 k = 0.5000 0.2887 0.3189 ( 3520 PWs) bands (ev): -6.4857 -6.4857 -6.4601 -6.4601 -3.1684 -3.1684 -0.3108 -0.3108 1.7244 1.7244 2.0922 2.0922 2.2749 2.2749 2.9598 2.9598 3.5720 3.5720 6.2801 6.2801 7.0453 7.0453 7.4961 7.4961 k = 0.5000 0.2887 0.3056 ( 3516 PWs) bands (ev): -6.4886 -6.4886 -6.4573 -6.4573 -3.1679 -3.1679 -0.3090 -0.3090 1.7197 1.7197 2.0771 2.0771 2.2915 2.2915 2.9643 2.9643 3.5654 3.5654 6.2883 6.2883 7.0415 7.0415 7.4916 7.4916 k = 0.5000 0.2887 0.2923 ( 3514 PWs) bands (ev): -6.4951 -6.4951 -6.4512 -6.4512 -3.1665 -3.1665 -0.3038 -0.3038 1.7055 1.7055 2.0431 2.0431 2.3302 2.3302 2.9777 2.9777 3.5461 3.5461 6.3123 6.3123 7.0302 7.0302 7.4784 7.4784 k = 0.5000 0.2887 0.2791 ( 3514 PWs) bands (ev): -6.5029 -6.5029 -6.4438 -6.4438 -3.1642 -3.1642 -0.2950 -0.2950 1.6823 1.6823 2.0039 2.0039 2.3768 2.3768 2.9998 2.9998 3.5154 3.5154 6.3505 6.3505 7.0128 7.0128 7.4572 7.4572 k = 0.5000 0.2887 0.2658 ( 3510 PWs) bands (ev): -6.5113 -6.5113 -6.4362 -6.4362 -3.1610 -3.1610 -0.2828 -0.2828 1.6506 1.6506 1.9654 1.9654 2.4244 2.4244 3.0299 3.0299 3.4755 3.4755 6.3998 6.3998 6.9913 6.9913 7.4289 7.4289 k = 0.5000 0.2887 0.2525 ( 3512 PWs) bands (ev): -6.5199 -6.5199 -6.4286 -6.4286 -3.1569 -3.1569 -0.2673 -0.2673 1.6117 1.6117 1.9297 1.9297 2.4694 2.4694 3.0674 3.0674 3.4292 3.4292 6.4557 6.4557 6.9693 6.9693 7.3946 7.3946 k = 0.5000 0.2887 0.2392 ( 3528 PWs) bands (ev): -6.5284 -6.5284 -6.4211 -6.4211 -3.1520 -3.1520 -0.2485 -0.2485 1.5672 1.5672 1.8972 1.8972 2.5088 2.5088 3.1109 3.1109 3.3805 3.3805 6.5107 6.5107 6.9531 6.9531 7.3558 7.3558 k = 0.5000 0.2887 0.2259 ( 3534 PWs) bands (ev): -6.5369 -6.5369 -6.4139 -6.4139 -3.1465 -3.1465 -0.2267 -0.2267 1.5190 1.5190 1.8675 1.8675 2.5398 2.5398 3.1576 3.1576 3.3350 3.3350 6.5535 6.5535 6.9522 6.9522 7.3140 7.3140 k = 0.5000 0.2887 0.2126 ( 3528 PWs) bands (ev): -6.5453 -6.5453 -6.4069 -6.4069 -3.1403 -3.1403 -0.2019 -0.2019 1.4688 1.4688 1.8402 1.8402 2.5595 2.5595 3.1982 3.1982 3.3056 3.3056 6.5720 6.5720 6.9758 6.9758 7.2723 7.2723 k = 0.5000 0.2887 0.1993 ( 3524 PWs) bands (ev): -6.5534 -6.5534 -6.4003 -6.4003 -3.1336 -3.1336 -0.1744 -0.1744 1.4178 1.4178 1.8147 1.8147 2.5645 2.5645 3.2078 3.2078 3.3206 3.3206 6.5628 6.5628 7.0197 7.0197 7.2383 7.2383 k = 0.5000 0.2887 0.1860 ( 3526 PWs) bands (ev): -6.5612 -6.5612 -6.3940 -6.3940 -3.1264 -3.1264 -0.1445 -0.1445 1.3673 1.3673 1.7910 1.7910 2.5524 2.5524 3.1968 3.1968 3.3723 3.3723 6.5331 6.5331 7.0534 7.0534 7.2352 7.2352 k = 0.5000 0.2887 0.1728 ( 3522 PWs) bands (ev): -6.5688 -6.5688 -6.3882 -6.3882 -3.1190 -3.1190 -0.1124 -0.1124 1.3181 1.3181 1.7688 1.7688 2.5229 2.5229 3.1911 3.1911 3.4353 3.4353 6.4910 6.4910 7.0421 7.0421 7.2893 7.2893 k = 0.5000 0.2887 0.1595 ( 3522 PWs) bands (ev): -6.5759 -6.5759 -6.3827 -6.3827 -3.1113 -3.1113 -0.0785 -0.0785 1.2709 1.2709 1.7480 1.7480 2.4783 2.4783 3.1959 3.1959 3.5022 3.5022 6.4423 6.4423 7.0028 7.0028 7.3777 7.3777 k = 0.5000 0.2887 0.1462 ( 3526 PWs) bands (ev): -6.5827 -6.5827 -6.3776 -6.3776 -3.1036 -3.1036 -0.0433 -0.0433 1.2263 1.2263 1.7287 1.7287 2.4223 2.4223 3.2098 3.2098 3.5704 3.5704 6.3903 6.3903 6.9549 6.9549 7.4770 7.4770 k = 0.5000 0.2887 0.1329 ( 3526 PWs) bands (ev): -6.5889 -6.5889 -6.3730 -6.3730 -3.0960 -3.0960 -0.0071 -0.0071 1.1849 1.1849 1.7109 1.7109 2.3590 2.3590 3.2301 3.2301 3.6385 3.6385 6.3370 6.3370 6.9049 6.9049 7.5774 7.5774 k = 0.5000 0.2887 0.1196 ( 3524 PWs) bands (ev): -6.5947 -6.5947 -6.3688 -6.3688 -3.0885 -3.0885 0.0293 0.0293 1.1470 1.1470 1.6947 1.6947 2.2919 2.2919 3.2542 3.2542 3.7053 3.7053 6.2840 6.2840 6.8553 6.8553 7.6723 7.6723 k = 0.5000 0.2887 0.1063 ( 3528 PWs) bands (ev): -6.6000 -6.6000 -6.3650 -6.3650 -3.0814 -3.0814 0.0654 0.0654 1.1129 1.1129 1.6801 1.6801 2.2240 2.2240 3.2798 3.2798 3.7696 3.7696 6.2323 6.2323 6.8078 6.8078 7.7547 7.7547 k = 0.5000 0.2887 0.0930 ( 3534 PWs) bands (ev): -6.6048 -6.6048 -6.3617 -6.3617 -3.0748 -3.0748 0.1003 0.1003 1.0830 1.0830 1.6671 1.6671 2.1577 2.1577 3.3055 3.3055 3.8304 3.8304 6.1831 6.1831 6.7633 6.7633 7.8151 7.8151 k = 0.5000 0.2887 0.0797 ( 3542 PWs) bands (ev): -6.6089 -6.6089 -6.3588 -6.3588 -3.0688 -3.0688 0.1333 0.1333 1.0574 1.0574 1.6560 1.6560 2.0950 2.0950 3.3299 3.3299 3.8866 3.8866 6.1373 6.1373 6.7229 6.7229 7.8471 7.8471 k = 0.5000 0.2887 0.0664 ( 3548 PWs) bands (ev): -6.6125 -6.6125 -6.3564 -6.3564 -3.0634 -3.0634 0.1634 0.1634 1.0363 1.0363 1.6465 1.6465 2.0377 2.0377 3.3521 3.3521 3.9370 3.9370 6.0961 6.0961 6.6872 6.6872 7.8554 7.8554 k = 0.5000 0.2887 0.0532 ( 3548 PWs) bands (ev): -6.6154 -6.6154 -6.3544 -6.3544 -3.0589 -3.0589 0.1896 0.1896 1.0196 1.0196 1.6389 1.6389 1.9876 1.9876 3.3713 3.3713 3.9804 3.9804 6.0605 6.0605 6.6570 6.6570 7.8514 7.8514 k = 0.5000 0.2887 0.0399 ( 3544 PWs) bands (ev): -6.6177 -6.6177 -6.3528 -6.3528 -3.0553 -3.0553 0.2111 0.2111 1.0071 1.0071 1.6331 1.6331 1.9464 1.9464 3.3869 3.3869 4.0156 4.0156 6.0314 6.0314 6.6329 6.6329 7.8434 7.8434 k = 0.5000 0.2887 0.0266 ( 3542 PWs) bands (ev): -6.6194 -6.6194 -6.3517 -6.3517 -3.0527 -3.0527 0.2271 0.2271 0.9985 0.9985 1.6290 1.6290 1.9156 1.9156 3.3984 3.3984 4.0417 4.0417 6.0098 6.0098 6.6153 6.6153 7.8357 7.8357 k = 0.5000 0.2887 0.0133 ( 3542 PWs) bands (ev): -6.6204 -6.6204 -6.3511 -6.3511 -3.0511 -3.0511 0.2370 0.2370 0.9935 0.9935 1.6267 1.6267 1.8965 1.8965 3.4054 3.4054 4.0577 4.0577 5.9966 5.9966 6.6046 6.6046 7.8304 7.8304 k = 0.5000 0.2887-0.0000 ( 3530 PWs) bands (ev): -6.6207 -6.6207 -6.3508 -6.3508 -3.0506 -3.0506 0.2403 0.2403 0.9919 0.9919 1.6259 1.6259 1.8900 1.8900 3.4078 3.4078 4.0631 4.0631 5.9921 5.9921 6.6010 6.6010 7.8286 7.8286 k = 0.3333 0.5774-0.0000 ( 3528 PWs) bands (ev): -6.3606 -6.3606 -6.3602 -6.3602 -3.2592 -3.2592 0.7318 0.7318 0.9079 0.9079 1.0818 1.0818 1.9810 1.9810 2.0803 2.0803 3.3155 3.3155 7.8274 7.8274 7.8503 7.8503 8.0999 8.0999 k = 0.3333 0.5774 0.0133 ( 3528 PWs) bands (ev): -6.3606 -6.3606 -6.3602 -6.3602 -3.2590 -3.2590 0.7272 0.7272 0.9036 0.9036 1.0781 1.0781 1.9879 1.9879 2.0882 2.0882 3.3203 3.3203 7.8224 7.8224 7.8441 7.8441 8.0946 8.0946 k = 0.3333 0.5774 0.0266 ( 3534 PWs) bands (ev): -6.3604 -6.3604 -6.3600 -6.3600 -3.2585 -3.2585 0.7137 0.7137 0.8911 0.8911 1.0674 1.0674 2.0085 2.0085 2.1114 2.1114 3.3343 3.3343 7.8074 7.8074 7.8258 7.8258 8.0787 8.0787 k = 0.3333 0.5774 0.0399 ( 3528 PWs) bands (ev): -6.3602 -6.3602 -6.3598 -6.3598 -3.2576 -3.2576 0.6923 0.6923 0.8708 0.8708 1.0507 1.0507 2.0417 2.0417 2.1483 2.1483 3.3575 3.3575 7.7825 7.7825 7.7956 7.7956 8.0526 8.0526 k = 0.3333 0.5774 0.0532 ( 3528 PWs) bands (ev): -6.3598 -6.3598 -6.3595 -6.3595 -3.2564 -3.2564 0.6643 0.6643 0.8437 0.8437 1.0292 1.0292 2.0861 2.0861 2.1973 2.1973 3.3892 3.3892 7.7481 7.7481 7.7544 7.7544 8.0171 8.0171 k = 0.3333 0.5774 0.0664 ( 3522 PWs) bands (ev): -6.3594 -6.3594 -6.3591 -6.3591 -3.2548 -3.2548 0.6313 0.6313 0.8112 0.8112 1.0042 1.0042 2.1400 2.1400 2.2563 2.2563 3.4289 3.4289 7.7028 7.7028 7.7043 7.7043 7.9729 7.9729 k = 0.3333 0.5774 0.0797 ( 3522 PWs) bands (ev): -6.3589 -6.3589 -6.3586 -6.3586 -3.2530 -3.2530 0.5945 0.5945 0.7745 0.7745 0.9766 0.9766 2.2020 2.2020 2.3233 2.3233 3.4759 3.4759 7.6418 7.6418 7.6516 7.6516 7.9212 7.9212 k = 0.3333 0.5774 0.0930 ( 3525 PWs) bands (ev): -6.3583 -6.3583 -6.3581 -6.3581 -3.2510 -3.2510 0.5555 0.5555 0.7351 0.7351 0.9471 0.9471 2.2704 2.2704 2.3968 2.3968 3.5294 3.5294 7.5726 7.5726 7.5906 7.5906 7.8630 7.8630 k = 0.3333 0.5774 0.1063 ( 3525 PWs) bands (ev): -6.3577 -6.3577 -6.3575 -6.3575 -3.2487 -3.2487 0.5152 0.5152 0.6941 0.6941 0.9163 0.9163 2.3441 2.3441 2.4753 2.4753 3.5886 3.5886 7.4964 7.4964 7.5221 7.5221 7.7994 7.7994 k = 0.3333 0.5774 0.1196 ( 3531 PWs) bands (ev): -6.3570 -6.3570 -6.3568 -6.3568 -3.2462 -3.2462 0.4746 0.4746 0.6525 0.6525 0.8849 0.8849 2.4217 2.4217 2.5576 2.5576 3.6526 3.6526 7.4144 7.4144 7.4468 7.4468 7.7314 7.7314 k = 0.3333 0.5774 0.1329 ( 3531 PWs) bands (ev): -6.3563 -6.3563 -6.3561 -6.3561 -3.2435 -3.2435 0.4345 0.4345 0.6113 0.6113 0.8532 0.8532 2.5022 2.5022 2.6427 2.6427 3.7206 3.7206 7.3278 7.3278 7.3658 7.3658 7.6600 7.6600 k = 0.3333 0.5774 0.1462 ( 3537 PWs) bands (ev): -6.3555 -6.3555 -6.3554 -6.3554 -3.2408 -3.2408 0.3954 0.3954 0.5712 0.5712 0.8218 0.8218 2.5846 2.5846 2.7294 2.7294 3.7916 3.7916 7.2380 7.2380 7.2803 7.2803 7.5861 7.5861 k = 0.3333 0.5774 0.1595 ( 3537 PWs) bands (ev): -6.3548 -6.3548 -6.3547 -6.3547 -3.2380 -3.2380 0.3578 0.3578 0.5325 0.5325 0.7911 0.7911 2.6679 2.6679 2.8170 2.8170 3.8649 3.8649 7.1461 7.1461 7.1915 7.1915 7.5106 7.5106 k = 0.3333 0.5774 0.1728 ( 3537 PWs) bands (ev): -6.3540 -6.3540 -6.3540 -6.3540 -3.2352 -3.2352 0.3222 0.3222 0.4958 0.4958 0.7615 0.7615 2.7512 2.7512 2.9044 2.9044 3.9394 3.9394 7.0536 7.0536 7.1008 7.1008 7.4344 7.4344 k = 0.3333 0.5774 0.1860 ( 3540 PWs) bands (ev): -6.3533 -6.3533 -6.3533 -6.3533 -3.2324 -3.2324 0.2888 0.2888 0.4615 0.4615 0.7333 0.7333 2.8334 2.8334 2.9906 2.9906 4.0141 4.0141 6.9617 6.9617 7.0096 7.0096 7.3585 7.3585 k = 0.3333 0.5774 0.1993 ( 3534 PWs) bands (ev): -6.3526 -6.3526 -6.3525 -6.3525 -3.2297 -3.2297 0.2580 0.2580 0.4298 0.4298 0.7069 0.7069 2.9135 2.9135 3.0746 3.0746 4.0881 4.0881 6.8719 6.8719 6.9194 6.9194 7.2838 7.2838 k = 0.3333 0.5774 0.2126 ( 3531 PWs) bands (ev): -6.3519 -6.3519 -6.3518 -6.3518 -3.2272 -3.2272 0.2299 0.2299 0.4009 0.4009 0.6826 0.6826 2.9904 2.9904 3.1554 3.1554 4.1601 4.1601 6.7855 6.7855 6.8318 6.8318 7.2115 7.2115 k = 0.3333 0.5774 0.2259 ( 3528 PWs) bands (ev): -6.3513 -6.3513 -6.3512 -6.3512 -3.2248 -3.2248 0.2048 0.2048 0.3751 0.3751 0.6605 0.6605 3.0629 3.0629 3.2316 3.2316 4.2289 4.2289 6.7039 6.7039 6.7482 6.7482 7.1427 7.1427 k = 0.3333 0.5774 0.2392 ( 3525 PWs) bands (ev): -6.3508 -6.3508 -6.3506 -6.3506 -3.2226 -3.2226 0.1827 0.1827 0.3524 0.3524 0.6409 0.6409 3.1297 3.1297 3.3019 3.3019 4.2932 4.2932 6.6288 6.6288 6.6706 6.6706 7.0788 7.0788 k = 0.3333 0.5774 0.2525 ( 3537 PWs) bands (ev): -6.3503 -6.3503 -6.3501 -6.3501 -3.2207 -3.2207 0.1639 0.1639 0.3330 0.3330 0.6241 0.6241 3.1895 3.1895 3.3649 3.3649 4.3515 4.3515 6.5616 6.5616 6.6005 6.6005 7.0211 7.0211 k = 0.3333 0.5774 0.2658 ( 3543 PWs) bands (ev): -6.3499 -6.3499 -6.3497 -6.3497 -3.2191 -3.2191 0.1483 0.1483 0.3170 0.3170 0.6101 0.6101 3.2409 3.2409 3.4192 3.4192 4.4022 4.4022 6.5040 6.5040 6.5399 6.5399 6.9712 6.9712 k = 0.3333 0.5774 0.2791 ( 3543 PWs) bands (ev): -6.3496 -6.3496 -6.3493 -6.3493 -3.2178 -3.2178 0.1362 0.1362 0.3045 0.3045 0.5990 0.5990 3.2826 3.2826 3.4633 3.4633 4.4437 4.4437 6.4573 6.4573 6.4904 6.4904 6.9305 6.9305 k = 0.3333 0.5774 0.2923 ( 3546 PWs) bands (ev): -6.3494 -6.3494 -6.3491 -6.3491 -3.2169 -3.2169 0.1275 0.1275 0.2955 0.2955 0.5911 0.5911 3.3133 3.3133 3.4959 3.4959 4.4746 4.4746 6.4229 6.4229 6.4537 6.4537 6.9004 6.9004 k = 0.3333 0.5774 0.3056 ( 3552 PWs) bands (ev): -6.3492 -6.3492 -6.3489 -6.3489 -3.2163 -3.2163 0.1222 0.1222 0.2901 0.2901 0.5863 0.5863 3.3322 3.3322 3.5159 3.5159 4.4937 4.4937 6.4017 6.4017 6.4311 6.4311 6.8818 6.8818 k = 0.3333 0.5774 0.3189 ( 3546 PWs) bands (ev): -6.3492 -6.3492 -6.3489 -6.3489 -3.2161 -3.2161 0.1204 0.1204 0.2883 0.2883 0.5847 0.5847 3.3386 3.3386 3.5226 3.5226 4.5002 4.5002 6.3946 6.3946 6.4235 6.4235 6.8755 6.8755 Writing output data file SiTe2.save init_run : 0.19s CPU 0.29s WALL ( 1 calls) electrons : 40.55s CPU 41.43s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 40.55s CPU 41.43s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 315 calls) cegterg : 36.49s CPU 37.14s WALL ( 315 calls) Called by sum_band: Called by *egterg: h_psi : 23.42s CPU 23.99s WALL ( 4655 calls) s_psi : 1.24s CPU 1.21s WALL ( 4655 calls) g_psi : 0.07s CPU 0.08s WALL ( 4025 calls) cdiaghg : 11.14s CPU 11.45s WALL ( 4340 calls) cegterg:over : 1.06s CPU 1.13s WALL ( 4025 calls) cegterg:upda : 1.00s CPU 0.88s WALL ( 4025 calls) cegterg:last : 0.58s CPU 0.56s WALL ( 945 calls) cdiaghg:chol : 0.51s CPU 0.63s WALL ( 4340 calls) cdiaghg:inve : 0.19s CPU 0.19s WALL ( 4340 calls) cdiaghg:para : 0.68s CPU 0.77s WALL ( 8680 calls) Called by h_psi: h_psi:vloc : 20.54s CPU 21.10s WALL ( 4655 calls) h_psi:vnl : 2.83s CPU 2.86s WALL ( 4655 calls) add_vuspsi : 1.53s CPU 1.53s WALL ( 4655 calls) General routines calbec : 1.29s CPU 1.32s WALL ( 4655 calls) fft : 0.00s CPU 0.00s WALL ( 15 calls) fftw : 19.50s CPU 20.02s WALL ( 295564 calls) davcio : 0.08s CPU 0.09s WALL ( 630 calls) Parallel routines fft_scatter : 7.78s CPU 8.06s WALL ( 295579 calls) PWSCF : 48.46s CPU 57.72s WALL This run was terminated on: 21:15:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=