Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:35:42 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: ./AlCl3.save/ 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 18 15 4 942 691 110 Max 19 16 5 955 713 125 Sum 673 547 163 34061 25239 4209 bravais-lattice index = 14 lattice parameter (alat) = 6.5668 a.u. unit-cell volume = 600.5737 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.566798 celldm(2)= 1.000000 celldm(3)= 2.448921 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.448921 ) 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 0.408343 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Cl 7.00 35.45300 Cl( 1.00) Al 3.00 26.98150 Al( 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= 356 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028090 k( 2) = ( 0.0094340 0.0054467 -0.0000000), wk = 0.0028090 k( 3) = ( 0.0188679 0.0108934 -0.0000000), wk = 0.0028090 k( 4) = ( 0.0283019 0.0163401 -0.0000000), wk = 0.0028090 k( 5) = ( 0.0377359 0.0217868 -0.0000000), wk = 0.0028090 k( 6) = ( 0.0471698 0.0272335 -0.0000000), wk = 0.0028090 k( 7) = ( 0.0566038 0.0326802 -0.0000000), wk = 0.0028090 k( 8) = ( 0.0660377 0.0381269 -0.0000000), wk = 0.0028090 k( 9) = ( 0.0754717 0.0435736 -0.0000000), wk = 0.0028090 k( 10) = ( 0.0849057 0.0490203 -0.0000000), wk = 0.0028090 k( 11) = ( 0.0943396 0.0544670 -0.0000000), wk = 0.0028090 k( 12) = ( 0.1037736 0.0599137 -0.0000000), wk = 0.0028090 k( 13) = ( 0.1132076 0.0653604 -0.0000000), wk = 0.0028090 k( 14) = ( 0.1226415 0.0708071 -0.0000000), wk = 0.0028090 k( 15) = ( 0.1320755 0.0762538 -0.0000000), wk = 0.0028090 k( 16) = ( 0.1415094 0.0817005 -0.0000000), wk = 0.0028090 k( 17) = ( 0.1509434 0.0871472 -0.0000000), wk = 0.0028090 k( 18) = ( 0.1603774 0.0925939 -0.0000000), wk = 0.0028090 k( 19) = ( 0.1698113 0.0980406 -0.0000000), wk = 0.0028090 k( 20) = ( 0.1792453 0.1034873 -0.0000000), wk = 0.0028090 k( 21) = ( 0.1886792 0.1089340 -0.0000000), wk = 0.0028090 k( 22) = ( 0.1981132 0.1143807 -0.0000000), wk = 0.0028090 k( 23) = ( 0.2075472 0.1198274 -0.0000000), wk = 0.0028090 k( 24) = ( 0.2169811 0.1252741 -0.0000000), wk = 0.0028090 k( 25) = ( 0.2264151 0.1307208 -0.0000000), wk = 0.0028090 k( 26) = ( 0.2358491 0.1361675 -0.0000000), wk = 0.0028090 k( 27) = ( 0.2452830 0.1416142 -0.0000000), wk = 0.0028090 k( 28) = ( 0.2547170 0.1470609 -0.0000000), wk = 0.0028090 k( 29) = ( 0.2641509 0.1525076 -0.0000000), wk = 0.0028090 k( 30) = ( 0.2735849 0.1579543 -0.0000000), wk = 0.0028090 k( 31) = ( 0.2830189 0.1634010 -0.0000000), wk = 0.0028090 k( 32) = ( 0.2924528 0.1688477 -0.0000000), wk = 0.0028090 k( 33) = ( 0.3018868 0.1742944 -0.0000000), wk = 0.0028090 k( 34) = ( 0.3113207 0.1797411 -0.0000000), wk = 0.0028090 k( 35) = ( 0.3207547 0.1851878 -0.0000000), wk = 0.0028090 k( 36) = ( 0.3301887 0.1906345 -0.0000000), wk = 0.0028090 k( 37) = ( 0.3396226 0.1960812 -0.0000000), wk = 0.0028090 k( 38) = ( 0.3490566 0.2015279 -0.0000000), wk = 0.0028090 k( 39) = ( 0.3584906 0.2069746 -0.0000000), wk = 0.0028090 k( 40) = ( 0.3679245 0.2124213 -0.0000000), wk = 0.0028090 k( 41) = ( 0.3773585 0.2178680 -0.0000000), wk = 0.0028090 k( 42) = ( 0.3867925 0.2233147 -0.0000000), wk = 0.0028090 k( 43) = ( 0.3962264 0.2287614 -0.0000000), wk = 0.0028090 k( 44) = ( 0.4056604 0.2342081 -0.0000000), wk = 0.0028090 k( 45) = ( 0.4150943 0.2396548 -0.0000000), wk = 0.0028090 k( 46) = ( 0.4245283 0.2451015 -0.0000000), wk = 0.0028090 k( 47) = ( 0.4339623 0.2505482 -0.0000000), wk = 0.0028090 k( 48) = ( 0.4433962 0.2559949 -0.0000000), wk = 0.0028090 k( 49) = ( 0.4528302 0.2614416 -0.0000000), wk = 0.0028090 k( 50) = ( 0.4622641 0.2668883 -0.0000000), wk = 0.0028090 k( 51) = ( 0.4716981 0.2723350 -0.0000000), wk = 0.0028090 k( 52) = ( 0.4811321 0.2777817 -0.0000000), wk = 0.0028090 k( 53) = ( 0.4905660 0.2832284 -0.0000000), wk = 0.0028090 k( 54) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028090 k( 55) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028090 k( 56) = ( 0.4946237 0.2979872 -0.0000000), wk = 0.0028090 k( 57) = ( 0.4892473 0.3072993 -0.0000000), wk = 0.0028090 k( 58) = ( 0.4838710 0.3166114 -0.0000000), wk = 0.0028090 k( 59) = ( 0.4784946 0.3259235 -0.0000000), wk = 0.0028090 k( 60) = ( 0.4731183 0.3352356 -0.0000000), wk = 0.0028090 k( 61) = ( 0.4677419 0.3445477 -0.0000000), wk = 0.0028090 k( 62) = ( 0.4623656 0.3538598 -0.0000000), wk = 0.0028090 k( 63) = ( 0.4569893 0.3631720 -0.0000000), wk = 0.0028090 k( 64) = ( 0.4516129 0.3724840 -0.0000000), wk = 0.0028090 k( 65) = ( 0.4462366 0.3817961 -0.0000000), wk = 0.0028090 k( 66) = ( 0.4408602 0.3911082 -0.0000000), wk = 0.0028090 k( 67) = ( 0.4354839 0.4004203 -0.0000000), wk = 0.0028090 k( 68) = ( 0.4301075 0.4097325 -0.0000000), wk = 0.0028090 k( 69) = ( 0.4247312 0.4190445 -0.0000000), wk = 0.0028090 k( 70) = ( 0.4193548 0.4283566 -0.0000000), wk = 0.0028090 k( 71) = ( 0.4139785 0.4376687 -0.0000000), wk = 0.0028090 k( 72) = ( 0.4086021 0.4469809 -0.0000000), wk = 0.0028090 k( 73) = ( 0.4032258 0.4562930 -0.0000000), wk = 0.0028090 k( 74) = ( 0.3978495 0.4656051 -0.0000000), wk = 0.0028090 k( 75) = ( 0.3924731 0.4749172 -0.0000000), wk = 0.0028090 k( 76) = ( 0.3870968 0.4842293 -0.0000000), wk = 0.0028090 k( 77) = ( 0.3817204 0.4935414 -0.0000000), wk = 0.0028090 k( 78) = ( 0.3763441 0.5028535 -0.0000000), wk = 0.0028090 k( 79) = ( 0.3709677 0.5121656 -0.0000000), wk = 0.0028090 k( 80) = ( 0.3655914 0.5214777 -0.0000000), wk = 0.0028090 k( 81) = ( 0.3602150 0.5307898 -0.0000000), wk = 0.0028090 k( 82) = ( 0.3548387 0.5401019 -0.0000000), wk = 0.0028090 k( 83) = ( 0.3494624 0.5494140 -0.0000000), wk = 0.0028090 k( 84) = ( 0.3440860 0.5587261 -0.0000000), wk = 0.0028090 k( 85) = ( 0.3387097 0.5680382 -0.0000000), wk = 0.0028090 k( 86) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028090 k( 87) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028090 k( 88) = ( 0.3278688 0.5678855 -0.0000000), wk = 0.0028090 k( 89) = ( 0.3224044 0.5584207 -0.0000000), wk = 0.0028090 k( 90) = ( 0.3169399 0.5489560 -0.0000000), wk = 0.0028090 k( 91) = ( 0.3114754 0.5394912 -0.0000000), wk = 0.0028090 k( 92) = ( 0.3060109 0.5300265 -0.0000000), wk = 0.0028090 k( 93) = ( 0.3005465 0.5205617 -0.0000000), wk = 0.0028090 k( 94) = ( 0.2950820 0.5110970 -0.0000000), wk = 0.0028090 k( 95) = ( 0.2896175 0.5016322 -0.0000000), wk = 0.0028090 k( 96) = ( 0.2841530 0.4921675 -0.0000000), wk = 0.0028090 k( 97) = ( 0.2786885 0.4827027 -0.0000000), wk = 0.0028090 k( 98) = ( 0.2732240 0.4732379 -0.0000000), wk = 0.0028090 k( 99) = ( 0.2677596 0.4637732 -0.0000000), wk = 0.0028090 k( 100) = ( 0.2622951 0.4543084 -0.0000000), wk = 0.0028090 k( 101) = ( 0.2568306 0.4448436 -0.0000000), wk = 0.0028090 k( 102) = ( 0.2513661 0.4353789 -0.0000000), wk = 0.0028090 k( 103) = ( 0.2459016 0.4259141 -0.0000000), wk = 0.0028090 k( 104) = ( 0.2404372 0.4164494 -0.0000000), wk = 0.0028090 k( 105) = ( 0.2349727 0.4069846 -0.0000000), wk = 0.0028090 k( 106) = ( 0.2295082 0.3975199 -0.0000000), wk = 0.0028090 k( 107) = ( 0.2240437 0.3880551 -0.0000000), wk = 0.0028090 k( 108) = ( 0.2185792 0.3785903 -0.0000000), wk = 0.0028090 k( 109) = ( 0.2131147 0.3691256 -0.0000000), wk = 0.0028090 k( 110) = ( 0.2076503 0.3596608 -0.0000000), wk = 0.0028090 k( 111) = ( 0.2021858 0.3501961 -0.0000000), wk = 0.0028090 k( 112) = ( 0.1967213 0.3407313 -0.0000000), wk = 0.0028090 k( 113) = ( 0.1912568 0.3312665 -0.0000000), wk = 0.0028090 k( 114) = ( 0.1857923 0.3218018 -0.0000000), wk = 0.0028090 k( 115) = ( 0.1803279 0.3123370 -0.0000000), wk = 0.0028090 k( 116) = ( 0.1748634 0.3028723 -0.0000000), wk = 0.0028090 k( 117) = ( 0.1693989 0.2934075 -0.0000000), wk = 0.0028090 k( 118) = ( 0.1639344 0.2839428 -0.0000000), wk = 0.0028090 k( 119) = ( 0.1584699 0.2744780 -0.0000000), wk = 0.0028090 k( 120) = ( 0.1530055 0.2650132 -0.0000000), wk = 0.0028090 k( 121) = ( 0.1475410 0.2555485 -0.0000000), wk = 0.0028090 k( 122) = ( 0.1420765 0.2460837 -0.0000000), wk = 0.0028090 k( 123) = ( 0.1366120 0.2366190 -0.0000000), wk = 0.0028090 k( 124) = ( 0.1311475 0.2271542 -0.0000000), wk = 0.0028090 k( 125) = ( 0.1256831 0.2176894 -0.0000000), wk = 0.0028090 k( 126) = ( 0.1202186 0.2082247 -0.0000000), wk = 0.0028090 k( 127) = ( 0.1147541 0.1987599 -0.0000000), wk = 0.0028090 k( 128) = ( 0.1092896 0.1892952 -0.0000000), wk = 0.0028090 k( 129) = ( 0.1038251 0.1798304 -0.0000000), wk = 0.0028090 k( 130) = ( 0.0983607 0.1703657 -0.0000000), wk = 0.0028090 k( 131) = ( 0.0928962 0.1609009 -0.0000000), wk = 0.0028090 k( 132) = ( 0.0874317 0.1514361 -0.0000000), wk = 0.0028090 k( 133) = ( 0.0819672 0.1419714 -0.0000000), wk = 0.0028090 k( 134) = ( 0.0765027 0.1325066 -0.0000000), wk = 0.0028090 k( 135) = ( 0.0710382 0.1230419 -0.0000000), wk = 0.0028090 k( 136) = ( 0.0655738 0.1135771 -0.0000000), wk = 0.0028090 k( 137) = ( 0.0601093 0.1041123 -0.0000000), wk = 0.0028090 k( 138) = ( 0.0546448 0.0946476 -0.0000000), wk = 0.0028090 k( 139) = ( 0.0491803 0.0851828 -0.0000000), wk = 0.0028090 k( 140) = ( 0.0437159 0.0757181 -0.0000000), wk = 0.0028090 k( 141) = ( 0.0382514 0.0662533 -0.0000000), wk = 0.0028090 k( 142) = ( 0.0327869 0.0567886 -0.0000000), wk = 0.0028090 k( 143) = ( 0.0273224 0.0473238 -0.0000000), wk = 0.0028090 k( 144) = ( 0.0218579 0.0378590 -0.0000000), wk = 0.0028090 k( 145) = ( 0.0163934 0.0283943 -0.0000000), wk = 0.0028090 k( 146) = ( 0.0109290 0.0189295 -0.0000000), wk = 0.0028090 k( 147) = ( 0.0054645 0.0094648 -0.0000000), wk = 0.0028090 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028090 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028090 k( 150) = ( 0.0000000 0.0000000 0.0107459), wk = 0.0028090 k( 151) = ( 0.0000000 0.0000000 0.0214917), wk = 0.0028090 k( 152) = ( 0.0000000 0.0000000 0.0322376), wk = 0.0028090 k( 153) = ( 0.0000000 0.0000000 0.0429835), wk = 0.0028090 k( 154) = ( 0.0000000 0.0000000 0.0537294), wk = 0.0028090 k( 155) = ( 0.0000000 0.0000000 0.0644752), wk = 0.0028090 k( 156) = ( 0.0000000 0.0000000 0.0752211), wk = 0.0028090 k( 157) = ( 0.0000000 0.0000000 0.0859670), wk = 0.0028090 k( 158) = ( 0.0000000 0.0000000 0.0967128), wk = 0.0028090 k( 159) = ( 0.0000000 0.0000000 0.1074587), wk = 0.0028090 k( 160) = ( 0.0000000 0.0000000 0.1182046), wk = 0.0028090 k( 161) = ( 0.0000000 0.0000000 0.1289505), wk = 0.0028090 k( 162) = ( 0.0000000 0.0000000 0.1396963), wk = 0.0028090 k( 163) = ( 0.0000000 0.0000000 0.1504422), wk = 0.0028090 k( 164) = ( 0.0000000 0.0000000 0.1611881), wk = 0.0028090 k( 165) = ( 0.0000000 0.0000000 0.1719339), wk = 0.0028090 k( 166) = ( 0.0000000 0.0000000 0.1826798), wk = 0.0028090 k( 167) = ( 0.0000000 0.0000000 0.1934257), wk = 0.0028090 k( 168) = ( 0.0000000 0.0000000 0.2041716), wk = 0.0028090 k( 169) = ( 0.0000000 0.0000000 0.2041716), wk = 0.0028090 k( 170) = ( 0.0094340 0.0054467 0.2041716), wk = 0.0028090 k( 171) = ( 0.0188679 0.0108934 0.2041716), wk = 0.0028090 k( 172) = ( 0.0283019 0.0163401 0.2041716), wk = 0.0028090 k( 173) = ( 0.0377359 0.0217868 0.2041716), wk = 0.0028090 k( 174) = ( 0.0471698 0.0272335 0.2041716), wk = 0.0028090 k( 175) = ( 0.0566038 0.0326802 0.2041716), wk = 0.0028090 k( 176) = ( 0.0660377 0.0381269 0.2041716), wk = 0.0028090 k( 177) = ( 0.0754717 0.0435736 0.2041716), wk = 0.0028090 k( 178) = ( 0.0849057 0.0490203 0.2041716), wk = 0.0028090 k( 179) = ( 0.0943396 0.0544670 0.2041716), wk = 0.0028090 k( 180) = ( 0.1037736 0.0599137 0.2041716), wk = 0.0028090 k( 181) = ( 0.1132076 0.0653604 0.2041716), wk = 0.0028090 k( 182) = ( 0.1226415 0.0708071 0.2041716), wk = 0.0028090 k( 183) = ( 0.1320755 0.0762538 0.2041716), wk = 0.0028090 k( 184) = ( 0.1415094 0.0817005 0.2041716), wk = 0.0028090 k( 185) = ( 0.1509434 0.0871472 0.2041716), wk = 0.0028090 k( 186) = ( 0.1603774 0.0925939 0.2041716), wk = 0.0028090 k( 187) = ( 0.1698113 0.0980406 0.2041716), wk = 0.0028090 k( 188) = ( 0.1792453 0.1034873 0.2041716), wk = 0.0028090 k( 189) = ( 0.1886792 0.1089340 0.2041716), wk = 0.0028090 k( 190) = ( 0.1981132 0.1143807 0.2041716), wk = 0.0028090 k( 191) = ( 0.2075472 0.1198274 0.2041716), wk = 0.0028090 k( 192) = ( 0.2169811 0.1252741 0.2041716), wk = 0.0028090 k( 193) = ( 0.2264151 0.1307208 0.2041716), wk = 0.0028090 k( 194) = ( 0.2358491 0.1361675 0.2041716), wk = 0.0028090 k( 195) = ( 0.2452830 0.1416142 0.2041716), wk = 0.0028090 k( 196) = ( 0.2547170 0.1470609 0.2041716), wk = 0.0028090 k( 197) = ( 0.2641509 0.1525076 0.2041716), wk = 0.0028090 k( 198) = ( 0.2735849 0.1579543 0.2041716), wk = 0.0028090 k( 199) = ( 0.2830189 0.1634010 0.2041716), wk = 0.0028090 k( 200) = ( 0.2924528 0.1688477 0.2041716), wk = 0.0028090 k( 201) = ( 0.3018868 0.1742944 0.2041716), wk = 0.0028090 k( 202) = ( 0.3113207 0.1797411 0.2041716), wk = 0.0028090 k( 203) = ( 0.3207547 0.1851878 0.2041716), wk = 0.0028090 k( 204) = ( 0.3301887 0.1906345 0.2041716), wk = 0.0028090 k( 205) = ( 0.3396226 0.1960812 0.2041716), wk = 0.0028090 k( 206) = ( 0.3490566 0.2015279 0.2041716), wk = 0.0028090 k( 207) = ( 0.3584906 0.2069746 0.2041716), wk = 0.0028090 k( 208) = ( 0.3679245 0.2124213 0.2041716), wk = 0.0028090 k( 209) = ( 0.3773585 0.2178680 0.2041716), wk = 0.0028090 k( 210) = ( 0.3867925 0.2233147 0.2041716), wk = 0.0028090 k( 211) = ( 0.3962264 0.2287614 0.2041716), wk = 0.0028090 k( 212) = ( 0.4056604 0.2342081 0.2041716), wk = 0.0028090 k( 213) = ( 0.4150943 0.2396548 0.2041716), wk = 0.0028090 k( 214) = ( 0.4245283 0.2451015 0.2041716), wk = 0.0028090 k( 215) = ( 0.4339623 0.2505482 0.2041716), wk = 0.0028090 k( 216) = ( 0.4433962 0.2559949 0.2041716), wk = 0.0028090 k( 217) = ( 0.4528302 0.2614416 0.2041716), wk = 0.0028090 k( 218) = ( 0.4622641 0.2668883 0.2041716), wk = 0.0028090 k( 219) = ( 0.4716981 0.2723350 0.2041716), wk = 0.0028090 k( 220) = ( 0.4811321 0.2777817 0.2041716), wk = 0.0028090 k( 221) = ( 0.4905660 0.2832284 0.2041716), wk = 0.0028090 k( 222) = ( 0.5000000 0.2886751 0.2041716), wk = 0.0028090 k( 223) = ( 0.5000000 0.2886751 0.2041716), wk = 0.0028090 k( 224) = ( 0.4946237 0.2979872 0.2041716), wk = 0.0028090 k( 225) = ( 0.4892473 0.3072993 0.2041716), wk = 0.0028090 k( 226) = ( 0.4838710 0.3166114 0.2041716), wk = 0.0028090 k( 227) = ( 0.4784946 0.3259235 0.2041716), wk = 0.0028090 k( 228) = ( 0.4731183 0.3352356 0.2041716), wk = 0.0028090 k( 229) = ( 0.4677419 0.3445477 0.2041716), wk = 0.0028090 k( 230) = ( 0.4623656 0.3538598 0.2041716), wk = 0.0028090 k( 231) = ( 0.4569893 0.3631720 0.2041716), wk = 0.0028090 k( 232) = ( 0.4516129 0.3724840 0.2041716), wk = 0.0028090 k( 233) = ( 0.4462366 0.3817961 0.2041716), wk = 0.0028090 k( 234) = ( 0.4408602 0.3911082 0.2041716), wk = 0.0028090 k( 235) = ( 0.4354839 0.4004203 0.2041716), wk = 0.0028090 k( 236) = ( 0.4301075 0.4097325 0.2041716), wk = 0.0028090 k( 237) = ( 0.4247312 0.4190445 0.2041716), wk = 0.0028090 k( 238) = ( 0.4193548 0.4283566 0.2041716), wk = 0.0028090 k( 239) = ( 0.4139785 0.4376687 0.2041716), wk = 0.0028090 k( 240) = ( 0.4086021 0.4469809 0.2041716), wk = 0.0028090 k( 241) = ( 0.4032258 0.4562930 0.2041716), wk = 0.0028090 k( 242) = ( 0.3978495 0.4656051 0.2041716), wk = 0.0028090 k( 243) = ( 0.3924731 0.4749172 0.2041716), wk = 0.0028090 k( 244) = ( 0.3870968 0.4842293 0.2041716), wk = 0.0028090 k( 245) = ( 0.3817204 0.4935414 0.2041716), wk = 0.0028090 k( 246) = ( 0.3763441 0.5028535 0.2041716), wk = 0.0028090 k( 247) = ( 0.3709677 0.5121656 0.2041716), wk = 0.0028090 k( 248) = ( 0.3655914 0.5214777 0.2041716), wk = 0.0028090 k( 249) = ( 0.3602150 0.5307898 0.2041716), wk = 0.0028090 k( 250) = ( 0.3548387 0.5401019 0.2041716), wk = 0.0028090 k( 251) = ( 0.3494624 0.5494140 0.2041716), wk = 0.0028090 k( 252) = ( 0.3440860 0.5587261 0.2041716), wk = 0.0028090 k( 253) = ( 0.3387097 0.5680382 0.2041716), wk = 0.0028090 k( 254) = ( 0.3333333 0.5773503 0.2041716), wk = 0.0028090 k( 255) = ( 0.3333333 0.5773503 0.2041716), wk = 0.0028090 k( 256) = ( 0.3278688 0.5678855 0.2041716), wk = 0.0028090 k( 257) = ( 0.3224044 0.5584207 0.2041716), wk = 0.0028090 k( 258) = ( 0.3169399 0.5489560 0.2041716), wk = 0.0028090 k( 259) = ( 0.3114754 0.5394912 0.2041716), wk = 0.0028090 k( 260) = ( 0.3060109 0.5300265 0.2041716), wk = 0.0028090 k( 261) = ( 0.3005465 0.5205617 0.2041716), wk = 0.0028090 k( 262) = ( 0.2950820 0.5110970 0.2041716), wk = 0.0028090 k( 263) = ( 0.2896175 0.5016322 0.2041716), wk = 0.0028090 k( 264) = ( 0.2841530 0.4921675 0.2041716), wk = 0.0028090 k( 265) = ( 0.2786885 0.4827027 0.2041716), wk = 0.0028090 k( 266) = ( 0.2732240 0.4732379 0.2041716), wk = 0.0028090 k( 267) = ( 0.2677596 0.4637732 0.2041716), wk = 0.0028090 k( 268) = ( 0.2622951 0.4543084 0.2041716), wk = 0.0028090 k( 269) = ( 0.2568306 0.4448436 0.2041716), wk = 0.0028090 k( 270) = ( 0.2513661 0.4353789 0.2041716), wk = 0.0028090 k( 271) = ( 0.2459016 0.4259141 0.2041716), wk = 0.0028090 k( 272) = ( 0.2404372 0.4164494 0.2041716), wk = 0.0028090 k( 273) = ( 0.2349727 0.4069846 0.2041716), wk = 0.0028090 k( 274) = ( 0.2295082 0.3975199 0.2041716), wk = 0.0028090 k( 275) = ( 0.2240437 0.3880551 0.2041716), wk = 0.0028090 k( 276) = ( 0.2185792 0.3785903 0.2041716), wk = 0.0028090 k( 277) = ( 0.2131147 0.3691256 0.2041716), wk = 0.0028090 k( 278) = ( 0.2076503 0.3596608 0.2041716), wk = 0.0028090 k( 279) = ( 0.2021858 0.3501961 0.2041716), wk = 0.0028090 k( 280) = ( 0.1967213 0.3407313 0.2041716), wk = 0.0028090 k( 281) = ( 0.1912568 0.3312665 0.2041716), wk = 0.0028090 k( 282) = ( 0.1857923 0.3218018 0.2041716), wk = 0.0028090 k( 283) = ( 0.1803279 0.3123370 0.2041716), wk = 0.0028090 k( 284) = ( 0.1748634 0.3028723 0.2041716), wk = 0.0028090 k( 285) = ( 0.1693989 0.2934075 0.2041716), wk = 0.0028090 k( 286) = ( 0.1639344 0.2839428 0.2041716), wk = 0.0028090 k( 287) = ( 0.1584699 0.2744780 0.2041716), wk = 0.0028090 k( 288) = ( 0.1530055 0.2650132 0.2041716), wk = 0.0028090 k( 289) = ( 0.1475410 0.2555485 0.2041716), wk = 0.0028090 k( 290) = ( 0.1420765 0.2460837 0.2041716), wk = 0.0028090 k( 291) = ( 0.1366120 0.2366190 0.2041716), wk = 0.0028090 k( 292) = ( 0.1311475 0.2271542 0.2041716), wk = 0.0028090 k( 293) = ( 0.1256831 0.2176894 0.2041716), wk = 0.0028090 k( 294) = ( 0.1202186 0.2082247 0.2041716), wk = 0.0028090 k( 295) = ( 0.1147541 0.1987599 0.2041716), wk = 0.0028090 k( 296) = ( 0.1092896 0.1892952 0.2041716), wk = 0.0028090 k( 297) = ( 0.1038251 0.1798304 0.2041716), wk = 0.0028090 k( 298) = ( 0.0983607 0.1703657 0.2041716), wk = 0.0028090 k( 299) = ( 0.0928962 0.1609009 0.2041716), wk = 0.0028090 k( 300) = ( 0.0874317 0.1514361 0.2041716), wk = 0.0028090 k( 301) = ( 0.0819672 0.1419714 0.2041716), wk = 0.0028090 k( 302) = ( 0.0765027 0.1325066 0.2041716), wk = 0.0028090 k( 303) = ( 0.0710382 0.1230419 0.2041716), wk = 0.0028090 k( 304) = ( 0.0655738 0.1135771 0.2041716), wk = 0.0028090 k( 305) = ( 0.0601093 0.1041123 0.2041716), wk = 0.0028090 k( 306) = ( 0.0546448 0.0946476 0.2041716), wk = 0.0028090 k( 307) = ( 0.0491803 0.0851828 0.2041716), wk = 0.0028090 k( 308) = ( 0.0437159 0.0757181 0.2041716), wk = 0.0028090 k( 309) = ( 0.0382514 0.0662533 0.2041716), wk = 0.0028090 k( 310) = ( 0.0327869 0.0567886 0.2041716), wk = 0.0028090 k( 311) = ( 0.0273224 0.0473238 0.2041716), wk = 0.0028090 k( 312) = ( 0.0218579 0.0378590 0.2041716), wk = 0.0028090 k( 313) = ( 0.0163934 0.0283943 0.2041716), wk = 0.0028090 k( 314) = ( 0.0109290 0.0189295 0.2041716), wk = 0.0028090 k( 315) = ( 0.0054645 0.0094648 0.2041716), wk = 0.0028090 k( 316) = ( 0.0000000 0.0000000 0.2041716), wk = 0.0028090 k( 317) = ( 0.5000000 0.2886751 0.2041716), wk = 0.0028090 k( 318) = ( 0.5000000 0.2886751 0.1934257), wk = 0.0028090 k( 319) = ( 0.5000000 0.2886751 0.1826798), wk = 0.0028090 k( 320) = ( 0.5000000 0.2886751 0.1719339), wk = 0.0028090 k( 321) = ( 0.5000000 0.2886751 0.1611881), wk = 0.0028090 k( 322) = ( 0.5000000 0.2886751 0.1504422), wk = 0.0028090 k( 323) = ( 0.5000000 0.2886751 0.1396963), wk = 0.0028090 k( 324) = ( 0.5000000 0.2886751 0.1289505), wk = 0.0028090 k( 325) = ( 0.5000000 0.2886751 0.1182046), wk = 0.0028090 k( 326) = ( 0.5000000 0.2886751 0.1074587), wk = 0.0028090 k( 327) = ( 0.5000000 0.2886751 0.0967128), wk = 0.0028090 k( 328) = ( 0.5000000 0.2886751 0.0859670), wk = 0.0028090 k( 329) = ( 0.5000000 0.2886751 0.0752211), wk = 0.0028090 k( 330) = ( 0.5000000 0.2886751 0.0644752), wk = 0.0028090 k( 331) = ( 0.5000000 0.2886751 0.0537294), wk = 0.0028090 k( 332) = ( 0.5000000 0.2886751 0.0429835), wk = 0.0028090 k( 333) = ( 0.5000000 0.2886751 0.0322376), wk = 0.0028090 k( 334) = ( 0.5000000 0.2886751 0.0214917), wk = 0.0028090 k( 335) = ( 0.5000000 0.2886751 0.0107459), wk = 0.0028090 k( 336) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028090 k( 337) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028090 k( 338) = ( 0.3333333 0.5773503 0.0107459), wk = 0.0028090 k( 339) = ( 0.3333333 0.5773503 0.0214917), wk = 0.0028090 k( 340) = ( 0.3333333 0.5773503 0.0322376), wk = 0.0028090 k( 341) = ( 0.3333333 0.5773503 0.0429835), wk = 0.0028090 k( 342) = ( 0.3333333 0.5773503 0.0537294), wk = 0.0028090 k( 343) = ( 0.3333333 0.5773503 0.0644752), wk = 0.0028090 k( 344) = ( 0.3333333 0.5773503 0.0752211), wk = 0.0028090 k( 345) = ( 0.3333333 0.5773503 0.0859670), wk = 0.0028090 k( 346) = ( 0.3333333 0.5773503 0.0967128), wk = 0.0028090 k( 347) = ( 0.3333333 0.5773503 0.1074587), wk = 0.0028090 k( 348) = ( 0.3333333 0.5773503 0.1182046), wk = 0.0028090 k( 349) = ( 0.3333333 0.5773503 0.1289505), wk = 0.0028090 k( 350) = ( 0.3333333 0.5773503 0.1396963), wk = 0.0028090 k( 351) = ( 0.3333333 0.5773503 0.1504422), wk = 0.0028090 k( 352) = ( 0.3333333 0.5773503 0.1611881), wk = 0.0028090 k( 353) = ( 0.3333333 0.5773503 0.1719339), wk = 0.0028090 k( 354) = ( 0.3333333 0.5773503 0.1826798), wk = 0.0028090 k( 355) = ( 0.3333333 0.5773503 0.1934257), wk = 0.0028090 k( 356) = ( 0.3333333 0.5773503 0.2041716), wk = 0.0028090 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028090 k( 2) = ( 0.0094340 0.0000000 -0.0000000), wk = 0.0028090 k( 3) = ( 0.0188679 0.0000000 -0.0000000), wk = 0.0028090 k( 4) = ( 0.0283019 0.0000000 0.0000000), wk = 0.0028090 k( 5) = ( 0.0377359 0.0000000 -0.0000000), wk = 0.0028090 k( 6) = ( 0.0471698 0.0000000 0.0000000), wk = 0.0028090 k( 7) = ( 0.0566038 0.0000000 0.0000000), wk = 0.0028090 k( 8) = ( 0.0660377 0.0000000 0.0000000), wk = 0.0028090 k( 9) = ( 0.0754717 0.0000000 -0.0000000), wk = 0.0028090 k( 10) = ( 0.0849057 0.0000000 0.0000000), wk = 0.0028090 k( 11) = ( 0.0943396 0.0000000 0.0000000), wk = 0.0028090 k( 12) = ( 0.1037736 0.0000000 0.0000000), wk = 0.0028090 k( 13) = ( 0.1132076 0.0000000 0.0000000), wk = 0.0028090 k( 14) = ( 0.1226415 0.0000000 0.0000000), wk = 0.0028090 k( 15) = ( 0.1320755 0.0000000 0.0000000), wk = 0.0028090 k( 16) = ( 0.1415094 0.0000000 0.0000000), wk = 0.0028090 k( 17) = ( 0.1509434 0.0000000 -0.0000000), wk = 0.0028090 k( 18) = ( 0.1603774 0.0000000 0.0000000), wk = 0.0028090 k( 19) = ( 0.1698113 0.0000000 0.0000000), wk = 0.0028090 k( 20) = ( 0.1792453 0.0000000 0.0000000), wk = 0.0028090 k( 21) = ( 0.1886792 0.0000000 0.0000000), wk = 0.0028090 k( 22) = ( 0.1981132 0.0000000 0.0000000), wk = 0.0028090 k( 23) = ( 0.2075472 0.0000000 0.0000000), wk = 0.0028090 k( 24) = ( 0.2169811 0.0000000 0.0000000), wk = 0.0028090 k( 25) = ( 0.2264151 0.0000000 0.0000000), wk = 0.0028090 k( 26) = ( 0.2358491 0.0000000 0.0000000), wk = 0.0028090 k( 27) = ( 0.2452830 0.0000000 0.0000000), wk = 0.0028090 k( 28) = ( 0.2547170 0.0000000 0.0000000), wk = 0.0028090 k( 29) = ( 0.2641509 0.0000000 0.0000000), wk = 0.0028090 k( 30) = ( 0.2735849 0.0000000 0.0000000), wk = 0.0028090 k( 31) = ( 0.2830189 0.0000000 0.0000000), wk = 0.0028090 k( 32) = ( 0.2924528 0.0000000 0.0000000), wk = 0.0028090 k( 33) = ( 0.3018868 0.0000000 0.0000000), wk = 0.0028090 k( 34) = ( 0.3113207 0.0000000 0.0000000), wk = 0.0028090 k( 35) = ( 0.3207547 0.0000000 0.0000000), wk = 0.0028090 k( 36) = ( 0.3301887 0.0000000 0.0000000), wk = 0.0028090 k( 37) = ( 0.3396226 0.0000000 0.0000000), wk = 0.0028090 k( 38) = ( 0.3490566 0.0000000 0.0000000), wk = 0.0028090 k( 39) = ( 0.3584906 0.0000000 0.0000000), wk = 0.0028090 k( 40) = ( 0.3679245 0.0000000 0.0000000), wk = 0.0028090 k( 41) = ( 0.3773585 0.0000000 0.0000000), wk = 0.0028090 k( 42) = ( 0.3867925 0.0000000 0.0000000), wk = 0.0028090 k( 43) = ( 0.3962264 0.0000000 0.0000000), wk = 0.0028090 k( 44) = ( 0.4056604 0.0000000 0.0000000), wk = 0.0028090 k( 45) = ( 0.4150943 0.0000000 0.0000000), wk = 0.0028090 k( 46) = ( 0.4245283 0.0000000 0.0000000), wk = 0.0028090 k( 47) = ( 0.4339623 0.0000000 0.0000000), wk = 0.0028090 k( 48) = ( 0.4433962 0.0000000 0.0000000), wk = 0.0028090 k( 49) = ( 0.4528302 0.0000000 0.0000000), wk = 0.0028090 k( 50) = ( 0.4622641 0.0000000 0.0000000), wk = 0.0028090 k( 51) = ( 0.4716981 0.0000000 0.0000000), wk = 0.0028090 k( 52) = ( 0.4811321 0.0000000 0.0000000), wk = 0.0028090 k( 53) = ( 0.4905660 0.0000000 0.0000000), wk = 0.0028090 k( 54) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0028090 k( 55) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0028090 k( 56) = ( 0.4946237 0.0107527 0.0000000), wk = 0.0028090 k( 57) = ( 0.4892473 0.0215054 0.0000000), wk = 0.0028090 k( 58) = ( 0.4838710 0.0322581 0.0000000), wk = 0.0028090 k( 59) = ( 0.4784946 0.0430108 0.0000000), wk = 0.0028090 k( 60) = ( 0.4731183 0.0537634 0.0000000), wk = 0.0028090 k( 61) = ( 0.4677419 0.0645161 0.0000000), wk = 0.0028090 k( 62) = ( 0.4623656 0.0752688 0.0000000), wk = 0.0028090 k( 63) = ( 0.4569893 0.0860215 0.0000000), wk = 0.0028090 k( 64) = ( 0.4516129 0.0967742 0.0000000), wk = 0.0028090 k( 65) = ( 0.4462366 0.1075269 0.0000000), wk = 0.0028090 k( 66) = ( 0.4408602 0.1182796 0.0000000), wk = 0.0028090 k( 67) = ( 0.4354839 0.1290323 0.0000000), wk = 0.0028090 k( 68) = ( 0.4301075 0.1397850 -0.0000000), wk = 0.0028090 k( 69) = ( 0.4247312 0.1505376 0.0000000), wk = 0.0028090 k( 70) = ( 0.4193548 0.1612903 0.0000000), wk = 0.0028090 k( 71) = ( 0.4139785 0.1720430 0.0000000), wk = 0.0028090 k( 72) = ( 0.4086021 0.1827957 0.0000000), wk = 0.0028090 k( 73) = ( 0.4032258 0.1935484 0.0000000), wk = 0.0028090 k( 74) = ( 0.3978495 0.2043011 0.0000000), wk = 0.0028090 k( 75) = ( 0.3924731 0.2150538 0.0000000), wk = 0.0028090 k( 76) = ( 0.3870968 0.2258065 0.0000000), wk = 0.0028090 k( 77) = ( 0.3817204 0.2365591 0.0000000), wk = 0.0028090 k( 78) = ( 0.3763441 0.2473118 0.0000000), wk = 0.0028090 k( 79) = ( 0.3709677 0.2580645 0.0000000), wk = 0.0028090 k( 80) = ( 0.3655914 0.2688172 0.0000000), wk = 0.0028090 k( 81) = ( 0.3602150 0.2795699 0.0000000), wk = 0.0028090 k( 82) = ( 0.3548387 0.2903226 0.0000000), wk = 0.0028090 k( 83) = ( 0.3494624 0.3010753 -0.0000000), wk = 0.0028090 k( 84) = ( 0.3440860 0.3118280 0.0000000), wk = 0.0028090 k( 85) = ( 0.3387097 0.3225807 0.0000000), wk = 0.0028090 k( 86) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0028090 k( 87) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0028090 k( 88) = ( 0.3278688 0.3278688 0.0000000), wk = 0.0028090 k( 89) = ( 0.3224044 0.3224044 0.0000000), wk = 0.0028090 k( 90) = ( 0.3169399 0.3169399 0.0000000), wk = 0.0028090 k( 91) = ( 0.3114754 0.3114754 0.0000000), wk = 0.0028090 k( 92) = ( 0.3060109 0.3060109 0.0000000), wk = 0.0028090 k( 93) = ( 0.3005465 0.3005465 0.0000000), wk = 0.0028090 k( 94) = ( 0.2950820 0.2950820 0.0000000), wk = 0.0028090 k( 95) = ( 0.2896175 0.2896175 0.0000000), wk = 0.0028090 k( 96) = ( 0.2841530 0.2841530 0.0000000), wk = 0.0028090 k( 97) = ( 0.2786885 0.2786885 0.0000000), wk = 0.0028090 k( 98) = ( 0.2732240 0.2732240 -0.0000000), wk = 0.0028090 k( 99) = ( 0.2677596 0.2677596 0.0000000), wk = 0.0028090 k( 100) = ( 0.2622951 0.2622951 -0.0000000), wk = 0.0028090 k( 101) = ( 0.2568306 0.2568306 -0.0000000), wk = 0.0028090 k( 102) = ( 0.2513661 0.2513661 0.0000000), wk = 0.0028090 k( 103) = ( 0.2459016 0.2459016 0.0000000), wk = 0.0028090 k( 104) = ( 0.2404372 0.2404372 0.0000000), wk = 0.0028090 k( 105) = ( 0.2349727 0.2349727 0.0000000), wk = 0.0028090 k( 106) = ( 0.2295082 0.2295082 0.0000000), wk = 0.0028090 k( 107) = ( 0.2240437 0.2240437 0.0000000), wk = 0.0028090 k( 108) = ( 0.2185792 0.2185792 0.0000000), wk = 0.0028090 k( 109) = ( 0.2131147 0.2131148 0.0000000), wk = 0.0028090 k( 110) = ( 0.2076503 0.2076503 0.0000000), wk = 0.0028090 k( 111) = ( 0.2021858 0.2021858 0.0000000), wk = 0.0028090 k( 112) = ( 0.1967213 0.1967213 0.0000000), wk = 0.0028090 k( 113) = ( 0.1912568 0.1912568 0.0000000), wk = 0.0028090 k( 114) = ( 0.1857923 0.1857923 0.0000000), wk = 0.0028090 k( 115) = ( 0.1803279 0.1803279 0.0000000), wk = 0.0028090 k( 116) = ( 0.1748634 0.1748634 0.0000000), wk = 0.0028090 k( 117) = ( 0.1693989 0.1693989 0.0000000), wk = 0.0028090 k( 118) = ( 0.1639344 0.1639344 0.0000000), wk = 0.0028090 k( 119) = ( 0.1584699 0.1584700 0.0000000), wk = 0.0028090 k( 120) = ( 0.1530055 0.1530055 0.0000000), wk = 0.0028090 k( 121) = ( 0.1475410 0.1475410 0.0000000), wk = 0.0028090 k( 122) = ( 0.1420765 0.1420765 0.0000000), wk = 0.0028090 k( 123) = ( 0.1366120 0.1366120 -0.0000000), wk = 0.0028090 k( 124) = ( 0.1311475 0.1311475 -0.0000000), wk = 0.0028090 k( 125) = ( 0.1256831 0.1256831 0.0000000), wk = 0.0028090 k( 126) = ( 0.1202186 0.1202186 0.0000000), wk = 0.0028090 k( 127) = ( 0.1147541 0.1147541 0.0000000), wk = 0.0028090 k( 128) = ( 0.1092896 0.1092896 0.0000000), wk = 0.0028090 k( 129) = ( 0.1038251 0.1038251 0.0000000), wk = 0.0028090 k( 130) = ( 0.0983607 0.0983607 0.0000000), wk = 0.0028090 k( 131) = ( 0.0928962 0.0928962 -0.0000000), wk = 0.0028090 k( 132) = ( 0.0874317 0.0874317 0.0000000), wk = 0.0028090 k( 133) = ( 0.0819672 0.0819672 0.0000000), wk = 0.0028090 k( 134) = ( 0.0765027 0.0765027 0.0000000), wk = 0.0028090 k( 135) = ( 0.0710382 0.0710383 0.0000000), wk = 0.0028090 k( 136) = ( 0.0655738 0.0655738 -0.0000000), wk = 0.0028090 k( 137) = ( 0.0601093 0.0601093 0.0000000), wk = 0.0028090 k( 138) = ( 0.0546448 0.0546448 0.0000000), wk = 0.0028090 k( 139) = ( 0.0491803 0.0491803 0.0000000), wk = 0.0028090 k( 140) = ( 0.0437159 0.0437159 0.0000000), wk = 0.0028090 k( 141) = ( 0.0382514 0.0382514 0.0000000), wk = 0.0028090 k( 142) = ( 0.0327869 0.0327869 0.0000000), wk = 0.0028090 k( 143) = ( 0.0273224 0.0273224 0.0000000), wk = 0.0028090 k( 144) = ( 0.0218579 0.0218579 0.0000000), wk = 0.0028090 k( 145) = ( 0.0163934 0.0163934 0.0000000), wk = 0.0028090 k( 146) = ( 0.0109290 0.0109290 0.0000000), wk = 0.0028090 k( 147) = ( 0.0054645 0.0054645 0.0000000), wk = 0.0028090 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028090 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028090 k( 150) = ( 0.0000000 0.0000000 0.0263158), wk = 0.0028090 k( 151) = ( 0.0000000 0.0000000 0.0526316), wk = 0.0028090 k( 152) = ( 0.0000000 0.0000000 0.0789474), wk = 0.0028090 k( 153) = ( 0.0000000 0.0000000 0.1052632), wk = 0.0028090 k( 154) = ( 0.0000000 0.0000000 0.1315790), wk = 0.0028090 k( 155) = ( 0.0000000 0.0000000 0.1578947), wk = 0.0028090 k( 156) = ( 0.0000000 0.0000000 0.1842105), wk = 0.0028090 k( 157) = ( 0.0000000 0.0000000 0.2105263), wk = 0.0028090 k( 158) = ( 0.0000000 0.0000000 0.2368421), wk = 0.0028090 k( 159) = ( 0.0000000 0.0000000 0.2631579), wk = 0.0028090 k( 160) = ( 0.0000000 0.0000000 0.2894737), wk = 0.0028090 k( 161) = ( 0.0000000 0.0000000 0.3157895), wk = 0.0028090 k( 162) = ( 0.0000000 0.0000000 0.3421053), wk = 0.0028090 k( 163) = ( 0.0000000 0.0000000 0.3684211), wk = 0.0028090 k( 164) = ( 0.0000000 0.0000000 0.3947368), wk = 0.0028090 k( 165) = ( 0.0000000 0.0000000 0.4210526), wk = 0.0028090 k( 166) = ( 0.0000000 0.0000000 0.4473684), wk = 0.0028090 k( 167) = ( 0.0000000 0.0000000 0.4736842), wk = 0.0028090 k( 168) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028090 k( 169) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028090 k( 170) = ( 0.0094340 0.0000000 0.5000000), wk = 0.0028090 k( 171) = ( 0.0188679 0.0000000 0.5000000), wk = 0.0028090 k( 172) = ( 0.0283019 0.0000000 0.5000000), wk = 0.0028090 k( 173) = ( 0.0377359 0.0000000 0.5000000), wk = 0.0028090 k( 174) = ( 0.0471698 0.0000000 0.5000000), wk = 0.0028090 k( 175) = ( 0.0566038 0.0000000 0.5000000), wk = 0.0028090 k( 176) = ( 0.0660377 0.0000000 0.5000000), wk = 0.0028090 k( 177) = ( 0.0754717 0.0000000 0.5000000), wk = 0.0028090 k( 178) = ( 0.0849057 0.0000000 0.5000000), wk = 0.0028090 k( 179) = ( 0.0943396 0.0000000 0.5000000), wk = 0.0028090 k( 180) = ( 0.1037736 0.0000000 0.5000000), wk = 0.0028090 k( 181) = ( 0.1132076 0.0000000 0.5000000), wk = 0.0028090 k( 182) = ( 0.1226415 0.0000000 0.5000000), wk = 0.0028090 k( 183) = ( 0.1320755 0.0000000 0.5000000), wk = 0.0028090 k( 184) = ( 0.1415094 0.0000000 0.5000000), wk = 0.0028090 k( 185) = ( 0.1509434 0.0000000 0.5000000), wk = 0.0028090 k( 186) = ( 0.1603774 0.0000000 0.5000000), wk = 0.0028090 k( 187) = ( 0.1698113 0.0000000 0.5000000), wk = 0.0028090 k( 188) = ( 0.1792453 0.0000000 0.5000000), wk = 0.0028090 k( 189) = ( 0.1886792 0.0000000 0.5000000), wk = 0.0028090 k( 190) = ( 0.1981132 0.0000000 0.5000000), wk = 0.0028090 k( 191) = ( 0.2075472 0.0000000 0.5000000), wk = 0.0028090 k( 192) = ( 0.2169811 0.0000000 0.5000000), wk = 0.0028090 k( 193) = ( 0.2264151 0.0000000 0.5000000), wk = 0.0028090 k( 194) = ( 0.2358491 0.0000000 0.5000000), wk = 0.0028090 k( 195) = ( 0.2452830 0.0000000 0.5000000), wk = 0.0028090 k( 196) = ( 0.2547170 0.0000000 0.5000000), wk = 0.0028090 k( 197) = ( 0.2641509 0.0000000 0.5000000), wk = 0.0028090 k( 198) = ( 0.2735849 0.0000000 0.5000000), wk = 0.0028090 k( 199) = ( 0.2830189 0.0000000 0.5000000), wk = 0.0028090 k( 200) = ( 0.2924528 0.0000000 0.5000000), wk = 0.0028090 k( 201) = ( 0.3018868 0.0000000 0.5000000), wk = 0.0028090 k( 202) = ( 0.3113207 0.0000000 0.5000000), wk = 0.0028090 k( 203) = ( 0.3207547 0.0000000 0.5000000), wk = 0.0028090 k( 204) = ( 0.3301887 0.0000000 0.5000000), wk = 0.0028090 k( 205) = ( 0.3396226 0.0000000 0.5000000), wk = 0.0028090 k( 206) = ( 0.3490566 0.0000000 0.5000000), wk = 0.0028090 k( 207) = ( 0.3584906 0.0000000 0.5000000), wk = 0.0028090 k( 208) = ( 0.3679245 0.0000000 0.5000000), wk = 0.0028090 k( 209) = ( 0.3773585 0.0000000 0.5000000), wk = 0.0028090 k( 210) = ( 0.3867925 0.0000000 0.5000000), wk = 0.0028090 k( 211) = ( 0.3962264 0.0000000 0.5000000), wk = 0.0028090 k( 212) = ( 0.4056604 0.0000000 0.5000000), wk = 0.0028090 k( 213) = ( 0.4150943 0.0000000 0.5000000), wk = 0.0028090 k( 214) = ( 0.4245283 0.0000000 0.5000000), wk = 0.0028090 k( 215) = ( 0.4339623 0.0000000 0.5000000), wk = 0.0028090 k( 216) = ( 0.4433962 0.0000000 0.5000000), wk = 0.0028090 k( 217) = ( 0.4528302 0.0000000 0.5000000), wk = 0.0028090 k( 218) = ( 0.4622641 0.0000000 0.5000000), wk = 0.0028090 k( 219) = ( 0.4716981 0.0000000 0.5000000), wk = 0.0028090 k( 220) = ( 0.4811321 0.0000000 0.5000000), wk = 0.0028090 k( 221) = ( 0.4905660 0.0000000 0.5000000), wk = 0.0028090 k( 222) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028090 k( 223) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028090 k( 224) = ( 0.4946237 0.0107527 0.5000000), wk = 0.0028090 k( 225) = ( 0.4892473 0.0215054 0.5000000), wk = 0.0028090 k( 226) = ( 0.4838710 0.0322581 0.5000000), wk = 0.0028090 k( 227) = ( 0.4784946 0.0430108 0.5000000), wk = 0.0028090 k( 228) = ( 0.4731183 0.0537634 0.5000000), wk = 0.0028090 k( 229) = ( 0.4677419 0.0645161 0.5000000), wk = 0.0028090 k( 230) = ( 0.4623656 0.0752688 0.5000000), wk = 0.0028090 k( 231) = ( 0.4569893 0.0860215 0.5000000), wk = 0.0028090 k( 232) = ( 0.4516129 0.0967742 0.5000000), wk = 0.0028090 k( 233) = ( 0.4462366 0.1075269 0.5000000), wk = 0.0028090 k( 234) = ( 0.4408602 0.1182796 0.5000000), wk = 0.0028090 k( 235) = ( 0.4354839 0.1290323 0.5000000), wk = 0.0028090 k( 236) = ( 0.4301075 0.1397850 0.5000000), wk = 0.0028090 k( 237) = ( 0.4247312 0.1505376 0.5000000), wk = 0.0028090 k( 238) = ( 0.4193548 0.1612903 0.5000000), wk = 0.0028090 k( 239) = ( 0.4139785 0.1720430 0.5000000), wk = 0.0028090 k( 240) = ( 0.4086021 0.1827957 0.5000000), wk = 0.0028090 k( 241) = ( 0.4032258 0.1935484 0.5000000), wk = 0.0028090 k( 242) = ( 0.3978495 0.2043011 0.5000000), wk = 0.0028090 k( 243) = ( 0.3924731 0.2150538 0.5000000), wk = 0.0028090 k( 244) = ( 0.3870968 0.2258065 0.5000000), wk = 0.0028090 k( 245) = ( 0.3817204 0.2365591 0.5000000), wk = 0.0028090 k( 246) = ( 0.3763441 0.2473118 0.5000000), wk = 0.0028090 k( 247) = ( 0.3709677 0.2580645 0.5000000), wk = 0.0028090 k( 248) = ( 0.3655914 0.2688172 0.5000000), wk = 0.0028090 k( 249) = ( 0.3602150 0.2795699 0.5000000), wk = 0.0028090 k( 250) = ( 0.3548387 0.2903226 0.5000000), wk = 0.0028090 k( 251) = ( 0.3494624 0.3010753 0.5000000), wk = 0.0028090 k( 252) = ( 0.3440860 0.3118280 0.5000000), wk = 0.0028090 k( 253) = ( 0.3387097 0.3225807 0.5000000), wk = 0.0028090 k( 254) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028090 k( 255) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028090 k( 256) = ( 0.3278688 0.3278688 0.5000000), wk = 0.0028090 k( 257) = ( 0.3224044 0.3224044 0.5000000), wk = 0.0028090 k( 258) = ( 0.3169399 0.3169399 0.5000000), wk = 0.0028090 k( 259) = ( 0.3114754 0.3114754 0.5000000), wk = 0.0028090 k( 260) = ( 0.3060109 0.3060109 0.5000000), wk = 0.0028090 k( 261) = ( 0.3005465 0.3005465 0.5000000), wk = 0.0028090 k( 262) = ( 0.2950820 0.2950820 0.5000000), wk = 0.0028090 k( 263) = ( 0.2896175 0.2896175 0.5000000), wk = 0.0028090 k( 264) = ( 0.2841530 0.2841530 0.5000000), wk = 0.0028090 k( 265) = ( 0.2786885 0.2786885 0.5000000), wk = 0.0028090 k( 266) = ( 0.2732240 0.2732240 0.5000000), wk = 0.0028090 k( 267) = ( 0.2677596 0.2677596 0.5000000), wk = 0.0028090 k( 268) = ( 0.2622951 0.2622951 0.5000000), wk = 0.0028090 k( 269) = ( 0.2568306 0.2568306 0.5000000), wk = 0.0028090 k( 270) = ( 0.2513661 0.2513661 0.5000000), wk = 0.0028090 k( 271) = ( 0.2459016 0.2459016 0.5000000), wk = 0.0028090 k( 272) = ( 0.2404372 0.2404372 0.5000000), wk = 0.0028090 k( 273) = ( 0.2349727 0.2349727 0.5000000), wk = 0.0028090 k( 274) = ( 0.2295082 0.2295082 0.5000000), wk = 0.0028090 k( 275) = ( 0.2240437 0.2240437 0.5000000), wk = 0.0028090 k( 276) = ( 0.2185792 0.2185792 0.5000000), wk = 0.0028090 k( 277) = ( 0.2131147 0.2131148 0.5000000), wk = 0.0028090 k( 278) = ( 0.2076503 0.2076503 0.5000000), wk = 0.0028090 k( 279) = ( 0.2021858 0.2021858 0.5000000), wk = 0.0028090 k( 280) = ( 0.1967213 0.1967213 0.5000000), wk = 0.0028090 k( 281) = ( 0.1912568 0.1912568 0.5000000), wk = 0.0028090 k( 282) = ( 0.1857923 0.1857923 0.5000000), wk = 0.0028090 k( 283) = ( 0.1803279 0.1803279 0.5000000), wk = 0.0028090 k( 284) = ( 0.1748634 0.1748634 0.5000000), wk = 0.0028090 k( 285) = ( 0.1693989 0.1693989 0.5000000), wk = 0.0028090 k( 286) = ( 0.1639344 0.1639344 0.5000000), wk = 0.0028090 k( 287) = ( 0.1584699 0.1584700 0.5000000), wk = 0.0028090 k( 288) = ( 0.1530055 0.1530055 0.5000000), wk = 0.0028090 k( 289) = ( 0.1475410 0.1475410 0.5000000), wk = 0.0028090 k( 290) = ( 0.1420765 0.1420765 0.5000000), wk = 0.0028090 k( 291) = ( 0.1366120 0.1366120 0.5000000), wk = 0.0028090 k( 292) = ( 0.1311475 0.1311475 0.5000000), wk = 0.0028090 k( 293) = ( 0.1256831 0.1256831 0.5000000), wk = 0.0028090 k( 294) = ( 0.1202186 0.1202186 0.5000000), wk = 0.0028090 k( 295) = ( 0.1147541 0.1147541 0.5000000), wk = 0.0028090 k( 296) = ( 0.1092896 0.1092896 0.5000000), wk = 0.0028090 k( 297) = ( 0.1038251 0.1038251 0.5000000), wk = 0.0028090 k( 298) = ( 0.0983607 0.0983607 0.5000000), wk = 0.0028090 k( 299) = ( 0.0928962 0.0928962 0.5000000), wk = 0.0028090 k( 300) = ( 0.0874317 0.0874317 0.5000000), wk = 0.0028090 k( 301) = ( 0.0819672 0.0819672 0.5000000), wk = 0.0028090 k( 302) = ( 0.0765027 0.0765027 0.5000000), wk = 0.0028090 k( 303) = ( 0.0710382 0.0710383 0.5000000), wk = 0.0028090 k( 304) = ( 0.0655738 0.0655738 0.5000000), wk = 0.0028090 k( 305) = ( 0.0601093 0.0601093 0.5000000), wk = 0.0028090 k( 306) = ( 0.0546448 0.0546448 0.5000000), wk = 0.0028090 k( 307) = ( 0.0491803 0.0491803 0.5000000), wk = 0.0028090 k( 308) = ( 0.0437159 0.0437159 0.5000000), wk = 0.0028090 k( 309) = ( 0.0382514 0.0382514 0.5000000), wk = 0.0028090 k( 310) = ( 0.0327869 0.0327869 0.5000000), wk = 0.0028090 k( 311) = ( 0.0273224 0.0273224 0.5000000), wk = 0.0028090 k( 312) = ( 0.0218579 0.0218579 0.5000000), wk = 0.0028090 k( 313) = ( 0.0163934 0.0163934 0.5000000), wk = 0.0028090 k( 314) = ( 0.0109290 0.0109290 0.5000000), wk = 0.0028090 k( 315) = ( 0.0054645 0.0054645 0.5000000), wk = 0.0028090 k( 316) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028090 k( 317) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028090 k( 318) = ( 0.5000000 0.0000000 0.4736842), wk = 0.0028090 k( 319) = ( 0.5000000 0.0000000 0.4473684), wk = 0.0028090 k( 320) = ( 0.5000000 0.0000000 0.4210526), wk = 0.0028090 k( 321) = ( 0.5000000 0.0000000 0.3947368), wk = 0.0028090 k( 322) = ( 0.5000000 0.0000000 0.3684211), wk = 0.0028090 k( 323) = ( 0.5000000 0.0000000 0.3421053), wk = 0.0028090 k( 324) = ( 0.5000000 0.0000000 0.3157895), wk = 0.0028090 k( 325) = ( 0.5000000 0.0000000 0.2894737), wk = 0.0028090 k( 326) = ( 0.5000000 0.0000000 0.2631579), wk = 0.0028090 k( 327) = ( 0.5000000 0.0000000 0.2368421), wk = 0.0028090 k( 328) = ( 0.5000000 0.0000000 0.2105263), wk = 0.0028090 k( 329) = ( 0.5000000 0.0000000 0.1842105), wk = 0.0028090 k( 330) = ( 0.5000000 0.0000000 0.1578947), wk = 0.0028090 k( 331) = ( 0.5000000 0.0000000 0.1315790), wk = 0.0028090 k( 332) = ( 0.5000000 0.0000000 0.1052632), wk = 0.0028090 k( 333) = ( 0.5000000 0.0000000 0.0789474), wk = 0.0028090 k( 334) = ( 0.5000000 0.0000000 0.0526316), wk = 0.0028090 k( 335) = ( 0.5000000 0.0000000 0.0263158), wk = 0.0028090 k( 336) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0028090 k( 337) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0028090 k( 338) = ( 0.3333333 0.3333333 0.0263158), wk = 0.0028090 k( 339) = ( 0.3333333 0.3333333 0.0526316), wk = 0.0028090 k( 340) = ( 0.3333333 0.3333333 0.0789474), wk = 0.0028090 k( 341) = ( 0.3333333 0.3333333 0.1052632), wk = 0.0028090 k( 342) = ( 0.3333333 0.3333333 0.1315790), wk = 0.0028090 k( 343) = ( 0.3333333 0.3333333 0.1578947), wk = 0.0028090 k( 344) = ( 0.3333333 0.3333333 0.1842105), wk = 0.0028090 k( 345) = ( 0.3333333 0.3333333 0.2105263), wk = 0.0028090 k( 346) = ( 0.3333333 0.3333333 0.2368421), wk = 0.0028090 k( 347) = ( 0.3333333 0.3333333 0.2631579), wk = 0.0028090 k( 348) = ( 0.3333333 0.3333333 0.2894737), wk = 0.0028090 k( 349) = ( 0.3333333 0.3333333 0.3157895), wk = 0.0028090 k( 350) = ( 0.3333333 0.3333333 0.3421053), wk = 0.0028090 k( 351) = ( 0.3333333 0.3333333 0.3684211), wk = 0.0028090 k( 352) = ( 0.3333333 0.3333333 0.3947368), wk = 0.0028090 k( 353) = ( 0.3333333 0.3333333 0.4210526), wk = 0.0028090 k( 354) = ( 0.3333333 0.3333333 0.4473684), wk = 0.0028090 k( 355) = ( 0.3333333 0.3333333 0.4736842), wk = 0.0028090 k( 356) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028090 Dense grid: 34061 G-vectors FFT dimensions: ( 32, 32, 80) Smooth grid: 25239 G-vectors FFT dimensions: ( 30, 30, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 214, 32) NL pseudopotentials 0.22 Mb ( 107, 136) Each V/rho on FFT grid 0.05 Mb ( 3072) Each G-vector array 0.01 Mb ( 949) G-vector shells 0.00 Mb ( 401) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 214, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.13 Mb ( 136, 2, 32) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./AlCl3.save/charge-density.dat Starting wfc are 32 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.8 secs Computing kpt #: 2 total cpu time spent up to now is 3.0 secs Computing kpt #: 3 total cpu time spent up to now is 3.2 secs Computing kpt #: 4 total cpu time spent up to now is 3.3 secs Computing kpt #: 5 total cpu time spent up to now is 3.5 secs Computing kpt #: 6 total cpu time spent up to now is 3.7 secs Computing kpt #: 7 total cpu time spent up to now is 3.8 secs Computing kpt #: 8 total cpu time spent up to now is 4.0 secs Computing kpt #: 9 total cpu time spent up to now is 4.2 secs Computing kpt #: 10 total cpu time spent up to now is 4.4 secs Computing kpt #: 11 total cpu time spent up to now is 4.5 secs Computing kpt #: 12 total cpu time spent up to now is 4.7 secs Computing kpt #: 13 total cpu time spent up to now is 4.9 secs Computing kpt #: 14 total cpu time spent up to now is 5.1 secs Computing kpt #: 15 total cpu time spent up to now is 5.2 secs Computing kpt #: 16 total cpu time spent up to now is 5.4 secs Computing kpt #: 17 total cpu time spent up to now is 5.6 secs Computing kpt #: 18 total cpu time spent up to now is 5.7 secs Computing kpt #: 19 total cpu time spent up to now is 5.9 secs Computing kpt #: 20 total cpu time spent up to now is 6.1 secs Computing kpt #: 21 total cpu time spent up to now is 6.3 secs Computing kpt #: 22 total cpu time spent up to now is 6.4 secs Computing kpt #: 23 total cpu time spent up to now is 6.6 secs Computing kpt #: 24 total cpu time spent up to now is 6.8 secs Computing kpt #: 25 total cpu time spent up to now is 7.0 secs Computing kpt #: 26 total cpu time spent up to now is 7.2 secs Computing kpt #: 27 total cpu time spent up to now is 7.3 secs Computing kpt #: 28 total cpu time spent up to now is 7.5 secs Computing kpt #: 29 total cpu time spent up to now is 7.7 secs Computing kpt #: 30 total cpu time spent up 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to now is 57.7 secs Computing kpt #: 293 total cpu time spent up to now is 57.9 secs Computing kpt #: 294 total cpu time spent up to now is 58.1 secs Computing kpt #: 295 total cpu time spent up to now is 58.2 secs Computing kpt #: 296 total cpu time spent up to now is 58.4 secs Computing kpt #: 297 total cpu time spent up to now is 58.6 secs Computing kpt #: 298 total cpu time spent up to now is 58.8 secs Computing kpt #: 299 total cpu time spent up to now is 59.0 secs Computing kpt #: 300 total cpu time spent up to now is 59.2 secs Computing kpt #: 301 total cpu time spent up to now is 59.4 secs Computing kpt #: 302 total cpu time spent up to now is 59.6 secs Computing kpt #: 303 total cpu time spent up to now is 59.7 secs Computing kpt #: 304 total cpu time spent up to now is 59.9 secs Computing kpt #: 305 total cpu time spent up to now is 60.1 secs Computing kpt #: 306 total cpu time spent up to now is 60.3 secs Computing kpt #: 307 total cpu time spent up to now is 60.5 secs Computing kpt #: 308 total cpu time spent up to now is 60.6 secs Computing kpt #: 309 total cpu time spent up to now is 60.8 secs Computing kpt #: 310 total cpu time spent up to now is 61.0 secs Computing kpt #: 311 total cpu time spent up to now is 61.1 secs Computing kpt #: 312 total cpu time spent up to now is 61.3 secs Computing kpt #: 313 total cpu time spent up to now is 61.5 secs Computing kpt #: 314 total cpu time spent up to now is 61.6 secs Computing kpt #: 315 total cpu time spent up to now is 61.8 secs Computing kpt #: 316 total cpu time spent up to now is 62.0 secs Computing kpt #: 317 total cpu time spent up to now is 62.1 secs Computing kpt #: 318 total cpu time spent up to now is 62.3 secs Computing kpt #: 319 total cpu time spent up to now is 62.5 secs Computing kpt #: 320 total cpu time spent up to now is 62.7 secs Computing kpt #: 321 total cpu time spent up to now is 62.9 secs Computing kpt #: 322 total cpu time spent up to now is 63.1 secs Computing kpt #: 323 total cpu time spent up to now is 63.3 secs Computing kpt #: 324 total cpu time spent up to now is 63.5 secs Computing kpt #: 325 total cpu time spent up to now is 63.7 secs Computing kpt #: 326 total cpu time spent up to now is 63.8 secs Computing kpt #: 327 total cpu time spent up to now is 64.0 secs Computing kpt #: 328 total cpu time spent up to now is 64.2 secs Computing kpt #: 329 total cpu time spent up to now is 64.4 secs Computing kpt #: 330 total cpu time spent up to now is 64.6 secs Computing kpt #: 331 total cpu time spent up to now is 64.8 secs Computing kpt #: 332 total cpu time spent up to now is 65.0 secs Computing kpt #: 333 total cpu time spent up to now is 65.1 secs Computing kpt #: 334 total cpu time spent up to now is 65.3 secs Computing kpt #: 335 total cpu time spent up to now is 65.5 secs Computing kpt #: 336 total cpu time spent up to now is 65.7 secs Computing kpt #: 337 total cpu time spent up to now is 65.9 secs Computing kpt #: 338 total cpu time spent up to now is 66.1 secs Computing kpt #: 339 total cpu time spent up to now is 66.2 secs Computing kpt #: 340 total cpu time spent up to now is 66.4 secs Computing kpt #: 341 total cpu time spent up to now is 66.6 secs Computing kpt #: 342 total cpu time spent up to now is 66.8 secs Computing kpt #: 343 total cpu time spent up to now is 67.0 secs Computing kpt #: 344 total cpu time spent up to now is 67.2 secs Computing kpt #: 345 total cpu time spent up to now is 67.4 secs Computing kpt #: 346 total cpu time spent up to now is 67.5 secs Computing kpt #: 347 total cpu time spent up to now is 67.7 secs Computing kpt #: 348 total cpu time spent up to now is 67.9 secs Computing kpt #: 349 total cpu time spent up to now is 68.1 secs Computing kpt #: 350 total cpu time spent up to now is 68.3 secs Computing kpt #: 351 total cpu time spent up to now is 68.4 secs Computing kpt #: 352 total cpu time spent up to now is 68.6 secs Computing kpt #: 353 total cpu time spent up to now is 68.8 secs Computing kpt #: 354 total cpu time spent up to now is 69.0 secs Computing kpt #: 355 total cpu time spent up to now is 69.1 secs Computing kpt #: 356 total cpu time spent up to now is 69.3 secs ethr = 4.17E-08, avg # of iterations = 14.8 total cpu time spent up to now is 69.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3185 PWs) bands (ev): -14.1263 -14.1263 -13.2414 -13.2414 -8.2001 -8.2001 -3.5002 -3.5002 -0.6014 -0.6014 -0.4356 -0.4356 -0.3496 -0.3496 -0.1436 -0.1436 -0.0607 -0.0607 3.7459 3.7459 4.9701 4.9701 5.3312 5.3312 5.4248 5.4248 6.5809 6.5809 8.6513 8.6513 8.6778 8.6778 k = 0.0094 0.0054-0.0000 ( 3185 PWs) bands (ev): -14.1256 -14.1256 -13.2410 -13.2410 -8.1997 -8.1997 -3.4999 -3.4999 -0.6028 -0.6028 -0.4376 -0.4376 -0.3523 -0.3523 -0.1447 -0.1447 -0.0623 -0.0623 3.7462 3.7462 4.9725 4.9725 5.3300 5.3300 5.4235 5.4235 6.5851 6.5851 8.6503 8.6503 8.6771 8.6771 k = 0.0189 0.0109-0.0000 ( 3175 PWs) bands (ev): -14.1236 -14.1236 -13.2399 -13.2399 -8.1984 -8.1984 -3.4991 -3.4991 -0.6072 -0.6072 -0.4433 -0.4433 -0.3603 -0.3603 -0.1485 -0.1485 -0.0669 -0.0669 3.7469 3.7469 4.9794 4.9794 5.3263 5.3263 5.4196 5.4196 6.5976 6.5976 8.6447 8.6447 8.6775 8.6775 k = 0.0283 0.0163-0.0000 ( 3173 PWs) bands (ev): -14.1203 -14.1203 -13.2379 -13.2379 -8.1963 -8.1963 -3.4977 -3.4977 -0.6155 -0.6155 -0.4523 -0.4523 -0.3727 -0.3727 -0.1561 -0.1561 -0.0733 -0.0733 3.7482 3.7482 4.9903 4.9903 5.3203 5.3203 5.4136 5.4136 6.6182 6.6182 8.6316 8.6316 8.6823 8.6823 k = 0.0377 0.0218-0.0000 ( 3165 PWs) bands (ev): -14.1156 -14.1156 -13.2352 -13.2352 -8.1933 -8.1933 -3.4958 -3.4958 -0.6292 -0.6292 -0.4637 -0.4637 -0.3885 -0.3885 -0.1689 -0.1689 -0.0799 -0.0799 3.7499 3.7499 5.0041 5.0041 5.3122 5.3122 5.4059 5.4059 6.6467 6.6467 8.6112 8.6112 8.6916 8.6916 k = 0.0472 0.0272-0.0000 ( 3175 PWs) bands (ev): -14.1095 -14.1095 -13.2318 -13.2318 -8.1896 -8.1896 -3.4934 -3.4934 -0.6502 -0.6502 -0.4762 -0.4762 -0.4066 -0.4066 -0.1882 -0.1882 -0.0858 -0.0858 3.7520 3.7520 5.0191 5.0191 5.3028 5.3028 5.3972 5.3972 6.6828 6.6828 8.5850 8.5850 8.7047 8.7047 k = 0.0566 0.0327-0.0000 ( 3171 PWs) bands (ev): -14.1022 -14.1022 -13.2276 -13.2276 -8.1849 -8.1849 -3.4905 -3.4905 -0.6803 -0.6803 -0.4882 -0.4882 -0.4261 -0.4261 -0.2140 -0.2140 -0.0903 -0.0903 3.7545 3.7545 5.0327 5.0327 5.2939 5.2939 5.3880 5.3880 6.7259 6.7259 8.5543 8.5543 8.7208 8.7208 k = 0.0660 0.0381-0.0000 ( 3165 PWs) bands (ev): -14.0936 -14.0936 -13.2227 -13.2227 -8.1795 -8.1795 -3.4873 -3.4873 -0.7203 -0.7203 -0.4990 -0.4990 -0.4462 -0.4462 -0.2456 -0.2456 -0.0941 -0.0941 3.7573 3.7573 5.0408 5.0408 5.2885 5.2885 5.3788 5.3788 6.7755 6.7755 8.5202 8.5202 8.7398 8.7398 k = 0.0755 0.0436-0.0000 ( 3161 PWs) bands (ev): -14.0837 -14.0837 -13.2171 -13.2171 -8.1733 -8.1733 -3.4837 -3.4837 -0.7699 -0.7699 -0.5095 -0.5095 -0.4661 -0.4661 -0.2820 -0.2820 -0.0975 -0.0975 3.7603 3.7603 5.0392 5.0392 5.2898 5.2898 5.3702 5.3702 6.8309 6.8309 8.4838 8.4838 8.7613 8.7613 k = 0.0849 0.0490-0.0000 ( 3149 PWs) bands (ev): -14.0725 -14.0725 -13.2108 -13.2108 -8.1663 -8.1663 -3.4799 -3.4799 -0.8281 -0.8281 -0.5221 -0.5221 -0.4843 -0.4843 -0.3216 -0.3216 -0.1009 -0.1009 3.7636 3.7636 5.0252 5.0252 5.2985 5.2985 5.3636 5.3636 6.8913 6.8913 8.4463 8.4463 8.7851 8.7851 k = 0.0943 0.0545-0.0000 ( 3143 PWs) bands (ev): -14.0600 -14.0600 -13.2039 -13.2039 -8.1586 -8.1586 -3.4760 -3.4760 -0.8937 -0.8937 -0.5396 -0.5396 -0.4996 -0.4996 -0.3624 -0.3624 -0.1048 -0.1048 3.7671 3.7671 4.9990 4.9990 5.3095 5.3095 5.3634 5.3634 6.9557 6.9557 8.4089 8.4089 8.8110 8.8110 k = 0.1038 0.0599-0.0000 ( 3137 PWs) bands (ev): -14.0464 -14.0464 -13.1963 -13.1963 -8.1501 -8.1501 -3.4720 -3.4720 -0.9654 -0.9654 -0.5626 -0.5626 -0.5150 -0.5150 -0.4008 -0.4008 -0.1093 -0.1093 3.7707 3.7707 4.9629 4.9629 5.3124 5.3124 5.3771 5.3771 7.0231 7.0231 8.3730 8.3730 8.8387 8.8387 k = 0.1132 0.0654-0.0000 ( 3139 PWs) bands (ev): -14.0315 -14.0315 -13.1880 -13.1880 -8.1409 -8.1409 -3.4681 -3.4681 -1.0423 -1.0423 -0.5900 -0.5900 -0.5372 -0.5372 -0.4310 -0.4310 -0.1144 -0.1144 3.7743 3.7743 4.9193 4.9193 5.3065 5.3065 5.4024 5.4024 7.0922 7.0922 8.3401 8.3401 8.8678 8.8678 k = 0.1226 0.0708-0.0000 ( 3153 PWs) bands (ev): -14.0155 -14.0155 -13.1792 -13.1792 -8.1311 -8.1311 -3.4644 -3.4644 -1.1235 -1.1235 -0.6222 -0.6222 -0.5694 -0.5694 -0.4489 -0.4489 -0.1203 -0.1203 3.7780 3.7780 4.8697 4.8697 5.2966 5.2966 5.4323 5.4323 7.1615 7.1615 8.3118 8.3118 8.8982 8.8982 k = 0.1321 0.0763-0.0000 ( 3151 PWs) bands (ev): -13.9983 -13.9983 -13.1699 -13.1699 -8.1205 -8.1205 -3.4611 -3.4611 -1.2082 -1.2082 -0.6612 -0.6612 -0.6065 -0.6065 -0.4573 -0.4573 -0.1271 -0.1271 3.7818 3.7818 4.8157 4.8157 5.2848 5.2848 5.4628 5.4628 7.2292 7.2292 8.2896 8.2896 8.9295 8.9295 k = 0.1415 0.0817-0.0000 ( 3146 PWs) bands (ev): -13.9800 -13.9800 -13.1600 -13.1600 -8.1094 -8.1094 -3.4584 -3.4584 -1.2957 -1.2957 -0.7082 -0.7082 -0.6423 -0.6423 -0.4604 -0.4604 -0.1346 -0.1346 3.7856 3.7856 4.7579 4.7579 5.2720 5.2720 5.4916 5.4916 7.2936 7.2936 8.2755 8.2755 8.9615 8.9615 k = 0.1509 0.0871-0.0000 ( 3152 PWs) bands (ev): -13.9606 -13.9606 -13.1496 -13.1496 -8.0976 -8.0976 -3.4564 -3.4564 -1.3853 -1.3853 -0.7617 -0.7617 -0.6756 -0.6756 -0.4609 -0.4609 -0.1429 -0.1429 3.7893 3.7893 4.6972 4.6972 5.2585 5.2585 5.5174 5.5174 7.3525 7.3525 8.2712 8.2712 8.9937 8.9937 k = 0.1604 0.0926-0.0000 ( 3152 PWs) bands (ev): -13.9402 -13.9402 -13.1388 -13.1388 -8.0853 -8.0853 -3.4553 -3.4553 -1.4764 -1.4764 -0.8186 -0.8186 -0.7074 -0.7074 -0.4600 -0.4600 -0.1520 -0.1520 3.7931 3.7931 4.6341 4.6341 5.2443 5.2443 5.5390 5.5390 7.4044 7.4044 8.2778 8.2778 9.0258 9.0258 k = 0.1698 0.0980-0.0000 ( 3148 PWs) bands (ev): -13.9188 -13.9188 -13.1276 -13.1276 -8.0725 -8.0725 -3.4555 -3.4555 -1.5685 -1.5685 -0.8772 -0.8772 -0.7386 -0.7386 -0.4583 -0.4583 -0.1618 -0.1618 3.7968 3.7968 4.5691 4.5691 5.2296 5.2296 5.5555 5.5555 7.4479 7.4479 8.2961 8.2961 9.0577 9.0577 k = 0.1792 0.1035-0.0000 ( 3144 PWs) bands (ev): -13.8965 -13.8965 -13.1161 -13.1161 -8.0592 -8.0592 -3.4571 -3.4571 -1.6611 -1.6611 -0.9362 -0.9362 -0.7696 -0.7696 -0.4561 -0.4561 -0.1723 -0.1723 3.8005 3.8005 4.5026 4.5026 5.2145 5.2145 5.5665 5.5665 7.4828 7.4828 8.3255 8.3255 9.0889 9.0889 k = 0.1887 0.1089-0.0000 ( 3144 PWs) bands (ev): -13.8732 -13.8732 -13.1043 -13.1043 -8.0454 -8.0454 -3.4604 -3.4604 -1.7536 -1.7536 -0.9947 -0.9947 -0.8003 -0.8003 -0.4538 -0.4538 -0.1834 -0.1834 3.8041 3.8041 4.4349 4.4349 5.1990 5.1990 5.5715 5.5715 7.5095 7.5095 8.3644 8.3644 9.1192 9.1192 k = 0.1981 0.1144-0.0000 ( 3136 PWs) bands (ev): -13.8491 -13.8491 -13.0921 -13.0921 -8.0313 -8.0313 -3.4657 -3.4657 -1.8456 -1.8456 -1.0522 -1.0522 -0.8309 -0.8309 -0.4514 -0.4514 -0.1950 -0.1950 3.8076 3.8076 4.3665 4.3665 5.1833 5.1833 5.5703 5.5703 7.5294 7.5294 8.4100 8.4100 9.1484 9.1484 k = 0.2075 0.1198-0.0000 ( 3144 PWs) bands (ev): -13.8242 -13.8242 -13.0799 -13.0799 -8.0168 -8.0168 -3.4733 -3.4733 -1.9366 -1.9366 -1.1081 -1.1081 -0.8614 -0.8614 -0.4491 -0.4491 -0.2071 -0.2071 3.8111 3.8111 4.2977 4.2977 5.1673 5.1673 5.5629 5.5629 7.5439 7.5439 8.4592 8.4592 9.1762 9.1762 k = 0.2170 0.1253-0.0000 ( 3144 PWs) bands (ev): -13.7986 -13.7986 -13.0674 -13.0674 -8.0019 -8.0019 -3.4835 -3.4835 -2.0263 -2.0263 -1.1618 -1.1618 -0.8916 -0.8916 -0.4470 -0.4470 -0.2196 -0.2196 3.8144 3.8144 4.2289 4.2289 5.1512 5.1512 5.5496 5.5496 7.5545 7.5545 8.5086 8.5086 9.2024 9.2024 k = 0.2264 0.1307-0.0000 ( 3144 PWs) bands (ev): -13.7722 -13.7722 -13.0549 -13.0549 -7.9869 -7.9869 -3.4965 -3.4965 -2.1141 -2.1141 -1.2129 -1.2129 -0.9215 -0.9215 -0.4453 -0.4453 -0.2324 -0.2324 3.8175 3.8175 4.1603 4.1603 5.1349 5.1349 5.5307 5.5307 7.5621 7.5621 8.5547 8.5547 9.2269 9.2269 k = 0.2358 0.1362-0.0000 ( 3152 PWs) bands (ev): -13.7453 -13.7453 -13.0423 -13.0423 -7.9716 -7.9716 -3.5127 -3.5127 -2.1999 -2.1999 -1.2610 -1.2610 -0.9511 -0.9511 -0.4440 -0.4440 -0.2454 -0.2454 3.8202 3.8202 4.0925 4.0925 5.1186 5.1186 5.5066 5.5066 7.5676 7.5676 8.5943 8.5943 9.2496 9.2496 k = 0.2453 0.1416-0.0000 ( 3152 PWs) bands (ev): -13.7177 -13.7177 -13.0298 -13.0298 -7.9561 -7.9561 -3.5322 -3.5322 -2.2831 -2.2831 -1.3057 -1.3057 -0.9803 -0.9803 -0.4431 -0.4431 -0.2586 -0.2586 3.8221 3.8221 4.0262 4.0262 5.1024 5.1024 5.4780 5.4780 7.5714 7.5714 8.6243 8.6243 9.2704 9.2704 k = 0.2547 0.1471-0.0000 ( 3152 PWs) bands (ev): -13.6897 -13.6897 -13.0173 -13.0173 -7.9406 -7.9406 -3.5551 -3.5551 -2.3636 -2.3636 -1.3469 -1.3469 -1.0090 -1.0090 -0.4429 -0.4429 -0.2718 -0.2718 3.8218 3.8218 3.9628 3.9628 5.0861 5.0861 5.4454 5.4454 7.5737 7.5737 8.6423 8.6423 9.2891 9.2891 k = 0.2642 0.1525-0.0000 ( 3156 PWs) bands (ev): -13.6613 -13.6613 -13.0051 -13.0051 -7.9250 -7.9250 -3.5816 -3.5816 -2.4412 -2.4412 -1.3841 -1.3841 -1.0371 -1.0371 -0.4433 -0.4433 -0.2851 -0.2851 3.8149 3.8149 3.9071 3.9071 5.0700 5.0700 5.4093 5.4093 7.5748 7.5748 8.6469 8.6469 9.3049 9.3049 k = 0.2736 0.1580-0.0000 ( 3154 PWs) bands (ev): -13.6325 -13.6325 -12.9930 -12.9930 -7.9094 -7.9094 -3.6116 -3.6116 -2.5157 -2.5157 -1.4172 -1.4172 -1.0646 -1.0646 -0.4444 -0.4444 -0.2982 -0.2982 3.7881 3.7881 3.8727 3.8727 5.0541 5.0541 5.3705 5.3705 7.5746 7.5746 8.6384 8.6384 9.3072 9.3072 k = 0.2830 0.1634-0.0000 ( 3166 PWs) bands (ev): -13.6035 -13.6035 -12.9812 -12.9812 -7.8939 -7.8939 -3.6450 -3.6450 -2.5869 -2.5869 -1.4461 -1.4461 -1.0914 -1.0914 -0.4462 -0.4462 -0.3112 -0.3112 3.7386 3.7386 3.8623 3.8623 5.0384 5.0384 5.3296 5.3296 7.5731 7.5731 8.6184 8.6184 9.3028 9.3028 k = 0.2925 0.1688-0.0000 ( 3166 PWs) bands (ev): -13.5743 -13.5743 -12.9698 -12.9698 -7.8785 -7.8785 -3.6816 -3.6816 -2.6549 -2.6549 -1.4708 -1.4708 -1.1175 -1.1175 -0.4489 -0.4489 -0.3240 -0.3240 3.6814 3.6814 3.8614 3.8614 5.0230 5.0230 5.2869 5.2869 7.5705 7.5705 8.5891 8.5891 9.3026 9.3026 k = 0.3019 0.1743-0.0000 ( 3162 PWs) bands (ev): -13.5450 -13.5450 -12.9588 -12.9588 -7.8633 -7.8633 -3.7209 -3.7209 -2.7197 -2.7197 -1.4914 -1.4914 -1.1428 -1.1428 -0.4524 -0.4524 -0.3364 -0.3364 3.6231 3.6231 3.8634 3.8634 5.0079 5.0079 5.2432 5.2432 7.5667 7.5667 8.5533 8.5533 9.3049 9.3049 k = 0.3113 0.1797-0.0000 ( 3162 PWs) bands (ev): -13.5157 -13.5157 -12.9483 -12.9483 -7.8483 -7.8483 -3.7627 -3.7627 -2.7812 -2.7812 -1.5079 -1.5079 -1.1672 -1.1672 -0.4568 -0.4568 -0.3484 -0.3484 3.5656 3.5656 3.8667 3.8667 4.9932 4.9932 5.1987 5.1987 7.5618 7.5618 8.5130 8.5130 9.3081 9.3081 k = 0.3208 0.1852-0.0000 ( 3162 PWs) bands (ev): -13.4864 -13.4864 -12.9383 -12.9383 -7.8336 -7.8336 -3.8064 -3.8064 -2.8397 -2.8397 -1.5205 -1.5205 -1.1907 -1.1907 -0.4619 -0.4619 -0.3601 -0.3601 3.5096 3.5096 3.8705 3.8705 4.9789 4.9789 5.1541 5.1541 7.5559 7.5559 8.4701 8.4701 9.3109 9.3109 k = 0.3302 0.1906-0.0000 ( 3166 PWs) bands (ev): -13.4574 -13.4574 -12.9289 -12.9289 -7.8192 -7.8192 -3.8514 -3.8514 -2.8951 -2.8951 -1.5294 -1.5294 -1.2132 -1.2132 -0.4679 -0.4679 -0.3713 -0.3713 3.4555 3.4555 3.8748 3.8748 4.9650 4.9650 5.1096 5.1096 7.5491 7.5491 8.4258 8.4258 9.3126 9.3126 k = 0.3396 0.1961-0.0000 ( 3166 PWs) bands (ev): -13.4286 -13.4286 -12.9202 -12.9202 -7.8053 -7.8053 -3.8972 -3.8972 -2.9476 -2.9476 -1.5350 -1.5350 -1.2347 -1.2347 -0.4746 -0.4746 -0.3821 -0.3821 3.4035 3.4035 3.8793 3.8793 4.9517 4.9517 5.0657 5.0657 7.5415 7.5415 8.3812 8.3812 9.3129 9.3129 k = 0.3491 0.2015-0.0000 ( 3162 PWs) bands (ev): -13.4002 -13.4002 -12.9122 -12.9122 -7.7918 -7.7918 -3.9433 -3.9433 -2.9973 -2.9973 -1.5375 -1.5375 -1.2551 -1.2551 -0.4819 -0.4819 -0.3925 -0.3925 3.3539 3.3539 3.8841 3.8841 4.9389 4.9389 5.0226 5.0226 7.5333 7.5333 8.3369 8.3369 9.3117 9.3117 k = 0.3585 0.2070-0.0000 ( 3162 PWs) bands (ev): -13.3724 -13.3724 -12.9050 -12.9050 -7.7788 -7.7788 -3.9891 -3.9891 -3.0441 -3.0441 -1.5374 -1.5374 -1.2744 -1.2744 -0.4898 -0.4898 -0.4026 -0.4026 3.3067 3.3067 3.8890 3.8890 4.9266 4.9266 4.9808 4.9808 7.5247 7.5247 8.2936 8.2936 9.3092 9.3092 k = 0.3679 0.2124-0.0000 ( 3174 PWs) bands (ev): -13.3451 -13.3451 -12.8986 -12.8986 -7.7664 -7.7664 -4.0342 -4.0342 -3.0882 -3.0882 -1.5349 -1.5349 -1.2925 -1.2925 -0.4980 -0.4980 -0.4122 -0.4122 3.2621 3.2621 3.8940 3.8940 4.9147 4.9147 4.9405 4.9405 7.5158 7.5158 8.2516 8.2516 9.3054 9.3054 k = 0.3774 0.2179-0.0000 ( 3184 PWs) bands (ev): -13.3185 -13.3185 -12.8930 -12.8930 -7.7546 -7.7546 -4.0779 -4.0779 -3.1295 -3.1295 -1.5305 -1.5305 -1.3094 -1.3094 -0.5064 -0.5064 -0.4215 -0.4215 3.2202 3.2202 3.8991 3.8991 4.8984 4.8984 4.9070 4.9070 7.5067 7.5067 8.2114 8.2114 9.3007 9.3007 k = 0.3868 0.2233-0.0000 ( 3192 PWs) bands (ev): -13.2928 -13.2928 -12.8882 -12.8882 -7.7435 -7.7435 -4.1200 -4.1200 -3.1681 -3.1681 -1.5245 -1.5245 -1.3249 -1.3249 -0.5150 -0.5150 -0.4305 -0.4305 3.1811 3.1811 3.9042 3.9042 4.8635 4.8635 4.8947 4.8947 7.4977 7.4977 8.1733 8.1733 9.2952 9.2952 k = 0.3962 0.2288-0.0000 ( 3188 PWs) bands (ev): -13.2681 -13.2681 -12.8843 -12.8843 -7.7331 -7.7331 -4.1600 -4.1600 -3.2038 -3.2038 -1.5174 -1.5174 -1.3391 -1.3391 -0.5235 -0.5235 -0.4391 -0.4391 3.1448 3.1448 3.9092 3.9092 4.8288 4.8288 4.8849 4.8849 7.4889 7.4889 8.1374 8.1374 9.2893 9.2893 k = 0.4057 0.2342-0.0000 ( 3188 PWs) bands (ev): -13.2445 -13.2445 -12.8813 -12.8813 -7.7235 -7.7235 -4.1976 -4.1976 -3.2367 -3.2367 -1.5097 -1.5097 -1.3519 -1.3519 -0.5319 -0.5319 -0.4472 -0.4472 3.1115 3.1115 3.9142 3.9142 4.7962 4.7962 4.8761 4.8761 7.4803 7.4803 8.1040 8.1040 9.2831 9.2831 k = 0.4151 0.2397-0.0000 ( 3184 PWs) bands (ev): -13.2222 -13.2222 -12.8791 -12.8791 -7.7146 -7.7146 -4.2324 -4.2324 -3.2667 -3.2667 -1.5016 -1.5016 -1.3631 -1.3631 -0.5401 -0.5401 -0.4549 -0.4549 3.0812 3.0812 3.9190 3.9190 4.7660 4.7660 4.8680 4.8680 7.4722 7.4722 8.0732 8.0732 9.2769 9.2769 k = 0.4245 0.2451-0.0000 ( 3178 PWs) bands (ev): -13.2013 -13.2013 -12.8777 -12.8777 -7.7066 -7.7066 -4.2643 -4.2643 -3.2938 -3.2938 -1.4938 -1.4938 -1.3727 -1.3727 -0.5479 -0.5479 -0.4621 -0.4621 3.0539 3.0539 3.9236 3.9236 4.7385 4.7385 4.8608 4.8608 7.4646 7.4646 8.0453 8.0453 9.2709 9.2709 k = 0.4340 0.2505-0.0000 ( 3182 PWs) bands (ev): -13.1821 -13.1821 -12.8770 -12.8770 -7.6994 -7.6994 -4.2929 -4.2929 -3.3178 -3.3178 -1.4865 -1.4865 -1.3805 -1.3805 -0.5552 -0.5552 -0.4686 -0.4686 3.0298 3.0298 3.9280 3.9280 4.7137 4.7137 4.8543 4.8543 7.4577 7.4577 8.0204 8.0204 9.2651 9.2651 k = 0.4434 0.2560-0.0000 ( 3180 PWs) bands (ev): -13.1647 -13.1647 -12.8769 -12.8769 -7.6931 -7.6931 -4.3181 -4.3181 -3.3388 -3.3388 -1.4802 -1.4802 -1.3865 -1.3865 -0.5618 -0.5618 -0.4744 -0.4744 3.0088 3.0088 3.9319 3.9319 4.6919 4.6919 4.8487 4.8487 7.4515 7.4515 7.9985 7.9985 9.2599 9.2599 k = 0.4528 0.2614-0.0000 ( 3174 PWs) bands (ev): -13.1493 -13.1493 -12.8773 -12.8773 -7.6878 -7.6878 -4.3397 -4.3397 -3.3566 -3.3566 -1.4752 -1.4752 -1.3907 -1.3907 -0.5678 -0.5678 -0.4794 -0.4794 2.9909 2.9909 3.9355 3.9355 4.6732 4.6732 4.8439 4.8439 7.4462 7.4462 7.9798 7.9798 9.2553 9.2553 k = 0.4623 0.2669-0.0000 ( 3174 PWs) bands (ev): -13.1363 -13.1363 -12.8780 -12.8780 -7.6834 -7.6834 -4.3575 -4.3575 -3.3713 -3.3713 -1.4716 -1.4716 -1.3932 -1.3932 -0.5729 -0.5729 -0.4837 -0.4837 2.9763 2.9763 3.9385 3.9385 4.6577 4.6577 4.8400 4.8400 7.4417 7.4417 7.9644 7.9644 9.2514 9.2514 k = 0.4717 0.2723-0.0000 ( 3164 PWs) bands (ev): -13.1258 -13.1258 -12.8788 -12.8788 -7.6799 -7.6799 -4.3715 -4.3715 -3.3827 -3.3827 -1.4693 -1.4693 -1.3945 -1.3945 -0.5770 -0.5770 -0.4870 -0.4870 2.9649 2.9649 3.9409 3.9409 4.6455 4.6455 4.8370 4.8370 7.4382 7.4382 7.9524 7.9524 9.2483 9.2483 k = 0.4811 0.2778-0.0000 ( 3148 PWs) bands (ev): -13.1181 -13.1181 -12.8796 -12.8796 -7.6775 -7.6775 -4.3816 -4.3816 -3.3910 -3.3910 -1.4679 -1.4679 -1.3949 -1.3949 -0.5800 -0.5800 -0.4894 -0.4894 2.9567 2.9567 3.9427 3.9427 4.6367 4.6367 4.8348 4.8348 7.4356 7.4356 7.9437 7.9437 9.2460 9.2460 k = 0.4906 0.2832-0.0000 ( 3140 PWs) bands (ev): -13.1134 -13.1134 -12.8801 -12.8801 -7.6760 -7.6760 -4.3876 -4.3876 -3.3959 -3.3959 -1.4672 -1.4672 -1.3950 -1.3950 -0.5818 -0.5818 -0.4908 -0.4908 2.9518 2.9518 3.9438 3.9438 4.6314 4.6314 4.8335 4.8335 7.4341 7.4341 7.9385 7.9385 9.2446 9.2446 k = 0.5000 0.2887-0.0000 ( 3136 PWs) bands (ev): -13.1118 -13.1118 -12.8803 -12.8803 -7.6755 -7.6755 -4.3896 -4.3896 -3.3975 -3.3975 -1.4671 -1.4671 -1.3949 -1.3949 -0.5824 -0.5824 -0.4913 -0.4913 2.9502 2.9502 3.9442 3.9442 4.6297 4.6297 4.8330 4.8330 7.4336 7.4336 7.9368 7.9368 9.2442 9.2442 k = 0.5000 0.2887-0.0000 ( 3136 PWs) bands (ev): -13.1118 -13.1118 -12.8803 -12.8803 -7.6755 -7.6755 -4.3896 -4.3896 -3.3975 -3.3975 -1.4671 -1.4671 -1.3949 -1.3949 -0.5824 -0.5824 -0.4913 -0.4913 2.9502 2.9502 3.9442 3.9442 4.6297 4.6297 4.8330 4.8330 7.4336 7.4336 7.9368 7.9368 9.2442 9.2442 k = 0.4946 0.2980-0.0000 ( 3146 PWs) bands (ev): -13.1115 -13.1115 -12.8802 -12.8802 -7.6753 -7.6753 -4.3889 -4.3889 -3.3967 -3.3967 -1.4691 -1.4691 -1.3976 -1.3976 -0.5826 -0.5826 -0.4928 -0.4928 2.9511 2.9511 3.9447 3.9447 4.6330 4.6330 4.8307 4.8307 7.4373 7.4373 7.9396 7.9396 9.2445 9.2445 k = 0.4892 0.3073-0.0000 ( 3152 PWs) bands (ev): -13.1105 -13.1105 -12.8799 -12.8799 -7.6749 -7.6749 -4.3867 -4.3867 -3.3942 -3.3942 -1.4760 -1.4760 -1.4050 -1.4050 -0.5833 -0.5833 -0.4969 -0.4969 2.9537 2.9537 3.9462 3.9462 4.6428 4.6428 4.8239 4.8239 7.4483 7.4483 7.9480 7.9480 9.2457 9.2457 k = 0.4839 0.3166-0.0000 ( 3168 PWs) bands (ev): -13.1089 -13.1089 -12.8793 -12.8793 -7.6741 -7.6741 -4.3830 -4.3830 -3.3900 -3.3900 -1.4895 -1.4895 -1.4151 -1.4151 -0.5854 -0.5854 -0.5029 -0.5029 2.9579 2.9579 3.9486 3.9486 4.6589 4.6589 4.8126 4.8126 7.4665 7.4665 7.9619 7.9619 9.2476 9.2476 k = 0.4785 0.3259-0.0000 ( 3162 PWs) bands (ev): -13.1067 -13.1067 -12.8786 -12.8786 -7.6731 -7.6731 -4.3778 -4.3778 -3.3841 -3.3841 -1.5114 -1.5114 -1.4256 -1.4256 -0.5902 -0.5902 -0.5093 -0.5093 2.9639 2.9639 3.9521 3.9521 4.6810 4.6810 4.7970 4.7970 7.4915 7.4915 7.9812 7.9812 9.2505 9.2505 k = 0.4731 0.3352-0.0000 ( 3166 PWs) bands (ev): -13.1039 -13.1039 -12.8777 -12.8777 -7.6717 -7.6717 -4.3712 -4.3712 -3.3766 -3.3766 -1.5424 -1.5424 -1.4355 -1.4355 -0.5992 -0.5992 -0.5145 -0.5145 2.9715 2.9715 3.9563 3.9563 4.7084 4.7084 4.7774 4.7774 7.5230 7.5230 8.0059 8.0059 9.2545 9.2545 k = 0.4677 0.3445-0.0000 ( 3170 PWs) bands (ev): -13.1005 -13.1005 -12.8766 -12.8766 -7.6701 -7.6701 -4.3632 -4.3632 -3.3674 -3.3674 -1.5817 -1.5817 -1.4450 -1.4450 -0.6133 -0.6133 -0.5175 -0.5175 2.9807 2.9807 3.9614 3.9614 4.7387 4.7387 4.7556 4.7556 7.5606 7.5606 8.0357 8.0357 9.2595 9.2595 k = 0.4624 0.3539-0.0000 ( 3170 PWs) bands (ev): -13.0964 -13.0964 -12.8754 -12.8754 -7.6683 -7.6683 -4.3538 -4.3538 -3.3566 -3.3566 -1.6281 -1.6281 -1.4551 -1.4551 -0.6319 -0.6319 -0.5183 -0.5183 2.9915 2.9915 3.9673 3.9673 4.7243 4.7243 4.7789 4.7789 7.6034 7.6034 8.0702 8.0702 9.2653 9.2653 k = 0.4570 0.3632-0.0000 ( 3168 PWs) bands (ev): -13.0918 -13.0918 -12.8741 -12.8741 -7.6662 -7.6662 -4.3430 -4.3430 -3.3442 -3.3442 -1.6802 -1.6802 -1.4666 -1.4666 -0.6538 -0.6538 -0.5178 -0.5178 3.0038 3.0038 3.9737 3.9737 4.6933 4.6933 4.8187 4.8187 7.6509 7.6509 8.1089 8.1089 9.2606 9.2606 k = 0.4516 0.3725-0.0000 ( 3163 PWs) bands (ev): -13.0867 -13.0867 -12.8726 -12.8726 -7.6638 -7.6638 -4.3310 -4.3310 -3.3302 -3.3302 -1.7370 -1.7370 -1.4803 -1.4803 -0.6776 -0.6776 -0.5166 -0.5166 3.0176 3.0176 3.9807 3.9807 4.6587 4.6587 4.8615 4.8615 7.7022 7.7022 8.1509 8.1509 9.2417 9.2417 k = 0.4462 0.3818-0.0000 ( 3165 PWs) bands (ev): -13.0810 -13.0810 -12.8711 -12.8711 -7.6613 -7.6613 -4.3177 -4.3177 -3.3147 -3.3147 -1.7977 -1.7977 -1.4967 -1.4967 -0.7022 -0.7022 -0.5153 -0.5153 3.0329 3.0329 3.9881 3.9881 4.6210 4.6210 4.9062 4.9062 7.7563 7.7563 8.1951 8.1951 9.2250 9.2250 k = 0.4409 0.3911-0.0000 ( 3173 PWs) bands (ev): -13.0748 -13.0748 -12.8695 -12.8695 -7.6585 -7.6585 -4.3033 -4.3033 -3.2976 -3.2976 -1.8615 -1.8615 -1.5163 -1.5163 -0.7263 -0.7263 -0.5143 -0.5143 3.0495 3.0495 3.9959 3.9959 4.5806 4.5806 4.9520 4.9520 7.8122 7.8122 8.2399 8.2399 9.2140 9.2140 k = 0.4355 0.4004-0.0000 ( 3167 PWs) bands (ev): -13.0681 -13.0681 -12.8679 -12.8679 -7.6556 -7.6556 -4.2878 -4.2878 -3.2790 -3.2790 -1.9276 -1.9276 -1.5397 -1.5397 -0.7489 -0.7489 -0.5138 -0.5138 3.0675 3.0675 4.0039 4.0039 4.5377 4.5377 4.9982 4.9982 7.8687 7.8687 8.2830 8.2830 9.2117 9.2117 k = 0.4301 0.4097-0.0000 ( 3167 PWs) bands (ev): -13.0610 -13.0610 -12.8664 -12.8664 -7.6525 -7.6525 -4.2712 -4.2712 -3.2589 -3.2589 -1.9954 -1.9954 -1.5670 -1.5670 -0.7693 -0.7693 -0.5141 -0.5141 3.0868 3.0868 4.0121 4.0121 4.4927 4.4927 5.0440 5.0440 7.9247 7.9247 8.3220 8.3220 9.2213 9.2213 k = 0.4247 0.4190-0.0000 ( 3175 PWs) bands (ev): -13.0535 -13.0535 -12.8649 -12.8649 -7.6494 -7.6494 -4.2538 -4.2538 -3.2375 -3.2375 -2.0641 -2.0641 -1.5986 -1.5986 -0.7869 -0.7869 -0.5151 -0.5151 3.1074 3.1074 4.0202 4.0202 4.4460 4.4460 5.0887 5.0887 7.9789 7.9789 8.3543 8.3543 9.2458 9.2458 k = 0.4194 0.4284-0.0000 ( 3163 PWs) bands (ev): -13.0455 -13.0455 -12.8636 -12.8636 -7.6461 -7.6461 -4.2356 -4.2356 -3.2147 -3.2147 -2.1332 -2.1332 -1.6342 -1.6342 -0.8012 -0.8012 -0.5170 -0.5170 3.1292 3.1292 4.0283 4.0283 4.3978 4.3978 5.1318 5.1318 8.0303 8.0303 8.3780 8.3780 9.2877 9.2877 k = 0.4140 0.4377-0.0000 ( 3163 PWs) bands (ev): -13.0372 -13.0372 -12.8624 -12.8624 -7.6427 -7.6427 -4.2167 -4.2167 -3.1907 -3.1907 -2.2021 -2.2021 -1.6737 -1.6737 -0.8121 -0.8121 -0.5199 -0.5199 3.1522 3.1522 4.0361 4.0361 4.3486 4.3486 5.1727 5.1727 8.0780 8.0780 8.3922 8.3922 9.3480 9.3480 k = 0.4086 0.4470-0.0000 ( 3161 PWs) bands (ev): -13.0286 -13.0286 -12.8614 -12.8614 -7.6394 -7.6394 -4.1974 -4.1974 -3.1654 -3.1654 -2.2701 -2.2701 -1.7166 -1.7166 -0.8194 -0.8194 -0.5237 -0.5237 3.1763 3.1763 4.0435 4.0435 4.2988 4.2988 5.2110 5.2110 8.1210 8.1210 8.3976 8.3976 9.4263 9.4263 k = 0.4032 0.4563-0.0000 ( 3177 PWs) bands (ev): -13.0197 -13.0197 -12.8607 -12.8607 -7.6360 -7.6360 -4.1778 -4.1778 -3.1391 -3.1391 -2.3368 -2.3368 -1.7624 -1.7624 -0.8234 -0.8234 -0.5286 -0.5286 3.2016 3.2016 4.0501 4.0501 4.2490 4.2490 5.2463 5.2463 8.1589 8.1589 8.3956 8.3956 9.5210 9.5210 k = 0.3978 0.4656-0.0000 ( 3181 PWs) bands (ev): -13.0106 -13.0106 -12.8604 -12.8604 -7.6327 -7.6327 -4.1581 -4.1581 -3.1119 -3.1119 -2.4016 -2.4016 -1.8105 -1.8105 -0.8242 -0.8242 -0.5344 -0.5344 3.2280 3.2280 4.0552 4.0552 4.2002 4.2002 5.2786 5.2786 8.1915 8.1915 8.3883 8.3883 9.6115 9.6115 k = 0.3925 0.4749-0.0000 ( 3187 PWs) bands (ev): -13.0013 -13.0013 -12.8603 -12.8603 -7.6294 -7.6294 -4.1385 -4.1385 -3.0839 -3.0839 -2.4638 -2.4638 -1.8601 -1.8601 -0.8221 -0.8221 -0.5413 -0.5413 3.2555 3.2555 4.0564 4.0564 4.1547 4.1547 5.3075 5.3075 8.2187 8.2187 8.3775 8.3775 9.6682 9.6682 k = 0.3871 0.4842-0.0000 ( 3187 PWs) bands (ev): -12.9918 -12.9918 -12.8607 -12.8607 -7.6262 -7.6262 -4.1193 -4.1193 -3.0553 -3.0553 -2.5229 -2.5229 -1.9105 -1.9105 -0.8175 -0.8175 -0.5492 -0.5492 3.2839 3.2839 4.0468 4.0468 4.1199 4.1199 5.3330 5.3330 8.2408 8.2408 8.3647 8.3647 9.7257 9.7257 k = 0.3817 0.4935-0.0000 ( 3187 PWs) bands (ev): -12.9823 -12.9823 -12.8616 -12.8616 -7.6232 -7.6232 -4.1009 -4.1009 -3.0264 -3.0264 -2.5785 -2.5785 -1.9610 -1.9610 -0.8106 -0.8106 -0.5581 -0.5581 3.3134 3.3134 4.0169 4.0169 4.1054 4.1054 5.3552 5.3552 8.2583 8.2583 8.3514 8.3514 9.7832 9.7832 k = 0.3763 0.5029-0.0000 ( 3187 PWs) bands (ev): -12.9726 -12.9726 -12.8630 -12.8630 -7.6203 -7.6203 -4.0834 -4.0834 -2.9975 -2.9975 -2.6298 -2.6298 -2.0106 -2.0106 -0.8016 -0.8016 -0.5681 -0.5681 3.3438 3.3438 3.9743 3.9743 4.1038 4.1038 5.3741 5.3741 8.2714 8.2714 8.3383 8.3383 9.8392 9.8392 k = 0.3710 0.5122-0.0000 ( 3181 PWs) bands (ev): -12.9630 -12.9630 -12.8650 -12.8650 -7.6177 -7.6177 -4.0672 -4.0672 -2.9691 -2.9691 -2.6763 -2.6763 -2.0585 -2.0585 -0.7909 -0.7909 -0.5791 -0.5791 3.3750 3.3750 3.9282 3.9282 4.1061 4.1061 5.3899 5.3899 8.2809 8.2809 8.3263 8.3263 9.8921 9.8921 k = 0.3656 0.5215-0.0000 ( 3173 PWs) bands (ev): -12.9535 -12.9535 -12.8677 -12.8677 -7.6153 -7.6153 -4.0526 -4.0526 -2.9418 -2.9418 -2.7175 -2.7175 -2.1039 -2.1039 -0.7787 -0.7787 -0.5910 -0.5910 3.4071 3.4071 3.8817 3.8817 4.1093 4.1093 5.4027 5.4027 8.2873 8.2873 8.3159 8.3159 9.9404 9.9404 k = 0.3602 0.5308-0.0000 ( 3173 PWs) bands (ev): -12.9440 -12.9440 -12.8710 -12.8710 -7.6131 -7.6131 -4.0399 -4.0399 -2.9164 -2.9164 -2.7528 -2.7528 -2.1455 -2.1455 -0.7652 -0.7652 -0.6039 -0.6039 3.4398 3.4398 3.8359 3.8359 4.1125 4.1125 5.4128 5.4128 8.2908 8.2908 8.3075 8.3075 9.9829 9.9829 k = 0.3548 0.5401-0.0000 ( 3177 PWs) bands (ev): -12.9347 -12.9347 -12.8751 -12.8751 -7.6113 -7.6113 -4.0295 -4.0295 -2.8939 -2.8939 -2.7815 -2.7815 -2.1824 -2.1824 -0.7507 -0.7507 -0.6178 -0.6178 3.4731 3.4731 3.7915 3.7915 4.1155 4.1155 5.4204 5.4204 8.2918 8.2918 8.3016 8.3016 10.0185 10.0185 k = 0.3495 0.5494-0.0000 ( 3187 PWs) bands (ev): -12.9255 -12.9255 -12.8800 -12.8800 -7.6099 -7.6099 -4.0213 -4.0213 -2.8760 -2.8760 -2.8028 -2.8028 -2.2130 -2.2130 -0.7353 -0.7353 -0.6324 -0.6324 3.5066 3.5066 3.7491 3.7491 4.1179 4.1179 5.4257 5.4257 8.2906 8.2906 8.2985 8.2985 10.0465 10.0465 k = 0.3441 0.5587-0.0000 ( 3197 PWs) bands (ev): -12.9167 -12.9167 -12.8857 -12.8857 -7.6088 -7.6088 -4.0156 -4.0156 -2.8647 -2.8647 -2.8154 -2.8154 -2.2362 -2.2362 -0.7194 -0.7194 -0.6477 -0.6477 3.5395 3.5395 3.7097 3.7097 4.1196 4.1196 5.4292 5.4292 8.2888 8.2888 8.2969 8.2969 10.0663 10.0663 k = 0.3387 0.5680-0.0000 ( 3189 PWs) bands (ev): -12.9081 -12.9081 -12.8923 -12.8923 -7.6081 -7.6081 -4.0124 -4.0124 -2.8607 -2.8607 -2.8198 -2.8198 -2.2506 -2.2506 -0.7036 -0.7036 -0.6630 -0.6630 3.5691 3.5691 3.6761 3.6761 4.1207 4.1207 5.4311 5.4311 8.2878 8.2878 8.2956 8.2956 10.0781 10.0781 k = 0.3333 0.5774-0.0000 ( 3189 PWs) bands (ev): -12.9001 -12.9001 -12.8997 -12.8997 -7.6079 -7.6079 -4.0113 -4.0113 -2.8603 -2.8603 -2.8202 -2.8202 -2.2555 -2.2555 -0.6936 -0.6936 -0.6729 -0.6729 3.5840 3.5840 3.6598 3.6598 4.1211 4.1211 5.4317 5.4317 8.2876 8.2876 8.2950 8.2950 10.0819 10.0819 k = 0.3333 0.5774-0.0000 ( 3189 PWs) bands (ev): -12.9001 -12.9001 -12.8997 -12.8997 -7.6079 -7.6079 -4.0113 -4.0113 -2.8603 -2.8603 -2.8202 -2.8202 -2.2555 -2.2555 -0.6936 -0.6936 -0.6729 -0.6729 3.5840 3.5840 3.6598 3.6598 4.1211 4.1211 5.4317 5.4317 8.2876 8.2876 8.2950 8.2950 10.0819 10.0819 k = 0.3279 0.5679-0.0000 ( 3189 PWs) bands (ev): -12.9085 -12.9085 -12.8919 -12.8919 -7.6081 -7.6081 -4.0123 -4.0123 -2.8605 -2.8605 -2.8200 -2.8200 -2.2505 -2.2505 -0.7044 -0.7044 -0.6623 -0.6623 3.5692 3.5692 3.6760 3.6760 4.1207 4.1207 5.4312 5.4312 8.2875 8.2875 8.2960 8.2960 10.0781 10.0781 k = 0.3224 0.5584-0.0000 ( 3195 PWs) bands (ev): -12.9182 -12.9182 -12.8845 -12.8845 -7.6089 -7.6089 -4.0149 -4.0149 -2.8630 -2.8630 -2.8169 -2.8169 -2.2361 -2.2361 -0.7221 -0.7221 -0.6452 -0.6452 3.5414 3.5414 3.7081 3.7081 4.1196 4.1196 5.4299 5.4299 8.2870 8.2870 8.2990 8.2990 10.0675 10.0675 k = 0.3169 0.5490-0.0000 ( 3187 PWs) bands (ev): -12.9290 -12.9290 -12.8775 -12.8775 -7.6102 -7.6102 -4.0186 -4.0186 -2.8709 -2.8709 -2.8072 -2.8072 -2.2135 -2.2135 -0.7412 -0.7412 -0.6270 -0.6270 3.5121 3.5121 3.7447 3.7447 4.1177 4.1177 5.4282 5.4282 8.2866 8.2866 8.3037 8.3037 10.0507 10.0507 k = 0.3115 0.5395-0.0000 ( 3175 PWs) bands (ev): -12.9409 -12.9409 -12.8711 -12.8711 -7.6121 -7.6121 -4.0230 -4.0230 -2.8837 -2.8837 -2.7905 -2.7905 -2.1838 -2.1838 -0.7609 -0.7609 -0.6087 -0.6087 3.4841 3.4841 3.7828 3.7828 4.1152 4.1152 5.4263 5.4263 8.2868 8.2868 8.3095 8.3095 10.0288 10.0288 k = 0.3060 0.5300-0.0000 ( 3173 PWs) bands (ev): -12.9538 -12.9538 -12.8653 -12.8653 -7.6146 -7.6146 -4.0274 -4.0274 -2.8992 -2.8992 -2.7680 -2.7680 -2.1485 -2.1485 -0.7811 -0.7811 -0.5903 -0.5903 3.4582 3.4582 3.8218 3.8218 4.1121 4.1121 5.4243 5.4243 8.2877 8.2877 8.3160 8.3160 10.0025 10.0025 k = 0.3005 0.5206-0.0000 ( 3165 PWs) bands (ev): -12.9679 -12.9679 -12.8601 -12.8601 -7.6177 -7.6177 -4.0315 -4.0315 -2.9155 -2.9155 -2.7410 -2.7410 -2.1087 -2.1087 -0.8014 -0.8014 -0.5720 -0.5720 3.4348 3.4348 3.8611 3.8611 4.1086 4.1086 5.4225 5.4225 8.2898 8.2898 8.3230 8.3230 9.9727 9.9727 k = 0.2951 0.5111-0.0000 ( 3165 PWs) bands (ev): -12.9831 -12.9831 -12.8557 -12.8557 -7.6214 -7.6214 -4.0348 -4.0348 -2.9314 -2.9314 -2.7104 -2.7104 -2.0653 -2.0653 -0.8219 -0.8219 -0.5540 -0.5540 3.4142 3.4142 3.9002 3.9002 4.1051 4.1051 5.4212 5.4212 8.2930 8.2930 8.3302 8.3302 9.9403 9.9403 k = 0.2896 0.5016-0.0000 ( 3177 PWs) bands (ev): -12.9994 -12.9994 -12.8519 -12.8519 -7.6258 -7.6258 -4.0369 -4.0369 -2.9461 -2.9461 -2.6767 -2.6767 -2.0190 -2.0190 -0.8423 -0.8423 -0.5363 -0.5363 3.3963 3.3963 3.9384 3.9384 4.1021 4.1021 5.4203 5.4203 8.2976 8.2976 8.3374 8.3374 9.9058 9.9058 k = 0.2842 0.4922-0.0000 ( 3173 PWs) bands (ev): -13.0169 -13.0169 -12.8489 -12.8489 -7.6308 -7.6308 -4.0374 -4.0374 -2.9589 -2.9589 -2.6406 -2.6406 -1.9703 -1.9703 -0.8623 -0.8623 -0.5190 -0.5190 3.3814 3.3814 3.9743 3.9743 4.1012 4.1012 5.4202 5.4202 8.3035 8.3035 8.3442 8.3442 9.8698 9.8698 k = 0.2787 0.4827-0.0000 ( 3167 PWs) bands (ev): -13.0354 -13.0354 -12.8467 -12.8467 -7.6365 -7.6365 -4.0360 -4.0360 -2.9692 -2.9692 -2.6025 -2.6025 -1.9198 -1.9198 -0.8819 -0.8819 -0.5023 -0.5023 3.3696 3.3696 4.0046 4.0046 4.1054 4.1054 5.4208 5.4208 8.3109 8.3109 8.3506 8.3506 9.8327 9.8327 k = 0.2732 0.4732-0.0000 ( 3179 PWs) bands (ev): -13.0551 -13.0551 -12.8453 -12.8453 -7.6429 -7.6429 -4.0326 -4.0326 -2.9768 -2.9768 -2.5630 -2.5630 -1.8677 -1.8677 -0.9008 -0.9008 -0.4862 -0.4862 3.3608 3.3608 4.0240 4.0240 4.1203 4.1203 5.4222 5.4222 8.3199 8.3199 8.3562 8.3562 9.7950 9.7950 k = 0.2678 0.4638-0.0000 ( 3175 PWs) bands (ev): -13.0757 -13.0757 -12.8446 -12.8446 -7.6500 -7.6500 -4.0269 -4.0269 -2.9813 -2.9813 -2.5223 -2.5223 -1.8143 -1.8143 -0.9188 -0.9188 -0.4707 -0.4707 3.3552 3.3552 4.0306 4.0306 4.1474 4.1474 5.4246 5.4246 8.3302 8.3302 8.3611 8.3611 9.7569 9.7569 k = 0.2623 0.4543-0.0000 ( 3177 PWs) bands (ev): -13.0975 -13.0975 -12.8449 -12.8449 -7.6577 -7.6577 -4.0189 -4.0189 -2.9825 -2.9825 -2.4809 -2.4809 -1.7599 -1.7599 -0.9356 -0.9356 -0.4560 -0.4560 3.3528 3.3528 4.0292 4.0292 4.1823 4.1823 5.4280 5.4280 8.3420 8.3420 8.3651 8.3651 9.7184 9.7184 k = 0.2568 0.4448-0.0000 ( 3175 PWs) bands (ev): -13.1202 -13.1202 -12.8459 -12.8459 -7.6662 -7.6662 -4.0086 -4.0086 -2.9802 -2.9802 -2.4392 -2.4392 -1.7048 -1.7048 -0.9510 -0.9510 -0.4421 -0.4421 3.3537 3.3537 4.0239 4.0239 4.2208 4.2208 5.4324 5.4324 8.3545 8.3545 8.3687 8.3687 9.6795 9.6795 k = 0.2514 0.4354-0.0000 ( 3171 PWs) bands (ev): -13.1438 -13.1438 -12.8478 -12.8478 -7.6752 -7.6752 -3.9958 -3.9958 -2.9743 -2.9743 -2.3974 -2.3974 -1.6490 -1.6490 -0.9649 -0.9649 -0.4290 -0.4290 3.3578 3.3578 4.0166 4.0166 4.2608 4.2608 5.4378 5.4378 8.3639 8.3639 8.3757 8.3757 9.6401 9.6401 k = 0.2459 0.4259-0.0000 ( 3173 PWs) bands (ev): -13.1683 -13.1683 -12.8505 -12.8505 -7.6850 -7.6850 -3.9806 -3.9806 -2.9648 -2.9648 -2.3560 -2.3560 -1.5928 -1.5928 -0.9768 -0.9768 -0.4168 -0.4168 3.3652 3.3652 4.0082 4.0082 4.3016 4.3016 5.4442 5.4442 8.3659 8.3659 8.3901 8.3901 9.5999 9.5999 k = 0.2404 0.4164-0.0000 ( 3175 PWs) bands (ev): -13.1937 -13.1937 -12.8541 -12.8541 -7.6953 -7.6953 -3.9631 -3.9631 -2.9515 -2.9515 -2.3150 -2.3150 -1.5363 -1.5363 -0.9865 -0.9865 -0.4056 -0.4056 3.3759 3.3759 3.9992 3.9992 4.3428 4.3428 5.4516 5.4516 8.3648 8.3648 8.4075 8.4075 9.5584 9.5584 k = 0.2350 0.4070-0.0000 ( 3175 PWs) bands (ev): -13.2199 -13.2199 -12.8585 -12.8585 -7.7063 -7.7063 -3.9433 -3.9433 -2.9344 -2.9344 -2.2748 -2.2748 -1.4797 -1.4797 -0.9939 -0.9939 -0.3953 -0.3953 3.3899 3.3899 3.9898 3.9898 4.3840 4.3840 5.4600 5.4600 8.3619 8.3619 8.4267 8.4267 9.5151 9.5151 k = 0.2295 0.3975-0.0000 ( 3171 PWs) bands (ev): -13.2467 -13.2467 -12.8636 -12.8636 -7.7179 -7.7179 -3.9215 -3.9215 -2.9135 -2.9135 -2.2356 -2.2356 -1.4230 -1.4230 -0.9986 -0.9986 -0.3859 -0.3859 3.4072 3.4072 3.9802 3.9802 4.4251 4.4251 5.4694 5.4694 8.3572 8.3572 8.4472 8.4472 9.4692 9.4692 k = 0.2240 0.3881-0.0000 ( 3179 PWs) bands (ev): -13.2743 -13.2743 -12.8696 -12.8696 -7.7300 -7.7300 -3.8978 -3.8978 -2.8888 -2.8888 -2.1975 -2.1975 -1.3666 -1.3666 -1.0004 -1.0004 -0.3776 -0.3776 3.4276 3.4276 3.9704 3.9704 4.4661 4.4661 5.4796 5.4796 8.3510 8.3510 8.4688 8.4688 9.4202 9.4202 k = 0.2186 0.3786-0.0000 ( 3179 PWs) bands (ev): -13.3024 -13.3024 -12.8763 -12.8763 -7.7427 -7.7427 -3.8725 -3.8725 -2.8602 -2.8602 -2.1606 -2.1606 -1.3103 -1.3103 -0.9993 -0.9993 -0.3703 -0.3703 3.4513 3.4513 3.9607 3.9607 4.5066 4.5066 5.4908 5.4908 8.3431 8.3431 8.4914 8.4914 9.3676 9.3676 k = 0.2131 0.3691-0.0000 ( 3165 PWs) bands (ev): -13.3310 -13.3310 -12.8838 -12.8838 -7.7558 -7.7558 -3.8457 -3.8457 -2.8279 -2.8279 -2.1248 -2.1248 -1.2545 -1.2545 -0.9950 -0.9950 -0.3640 -0.3640 3.4782 3.4782 3.9512 3.9512 4.5468 4.5468 5.5027 5.5027 8.3336 8.3336 8.5147 8.5147 9.3113 9.3113 k = 0.2077 0.3597-0.0000 ( 3165 PWs) bands (ev): -13.3600 -13.3600 -12.8919 -12.8919 -7.7695 -7.7695 -3.8177 -3.8177 -2.7919 -2.7919 -2.0901 -2.0901 -1.1992 -1.1992 -0.9875 -0.9875 -0.3587 -0.3587 3.5081 3.5081 3.9418 3.9418 4.5865 4.5865 5.5153 5.5153 8.3226 8.3226 8.5384 8.5384 9.2514 9.2514 k = 0.2022 0.3502-0.0000 ( 3165 PWs) bands (ev): -13.3894 -13.3894 -12.9007 -12.9007 -7.7835 -7.7835 -3.7888 -3.7888 -2.7522 -2.7522 -2.0563 -2.0563 -1.1446 -1.1446 -0.9768 -0.9768 -0.3543 -0.3543 3.5410 3.5410 3.9326 3.9326 4.6257 4.6257 5.5285 5.5285 8.3100 8.3100 8.5622 8.5622 9.1886 9.1886 k = 0.1967 0.3407-0.0000 ( 3161 PWs) bands (ev): -13.4191 -13.4191 -12.9101 -12.9101 -7.7980 -7.7980 -3.7595 -3.7595 -2.7089 -2.7089 -2.0232 -2.0232 -1.0909 -1.0909 -0.9629 -0.9629 -0.3509 -0.3509 3.5767 3.5767 3.9238 3.9238 4.6643 4.6643 5.5422 5.5422 8.2960 8.2960 8.5851 8.5851 9.1242 9.1242 k = 0.1913 0.3313-0.0000 ( 3169 PWs) bands (ev): -13.4490 -13.4490 -12.9201 -12.9201 -7.8128 -7.8128 -3.7299 -3.7299 -2.6621 -2.6621 -1.9903 -1.9903 -1.0382 -1.0382 -0.9460 -0.9460 -0.3484 -0.3484 3.6152 3.6152 3.9154 3.9154 4.7022 4.7022 5.5562 5.5562 8.2808 8.2808 8.6061 8.6061 9.0598 9.0598 k = 0.1858 0.3218-0.0000 ( 3165 PWs) bands (ev): -13.4790 -13.4790 -12.9306 -12.9306 -7.8279 -7.8279 -3.7005 -3.7005 -2.6118 -2.6118 -1.9573 -1.9573 -0.9869 -0.9869 -0.9260 -0.9260 -0.3468 -0.3468 3.6562 3.6562 3.9076 3.9076 4.7393 4.7393 5.5704 5.5704 8.2645 8.2645 8.6228 8.6228 8.9980 8.9980 k = 0.1803 0.3123-0.0000 ( 3165 PWs) bands (ev): -13.5091 -13.5091 -12.9416 -12.9416 -7.8433 -7.8433 -3.6716 -3.6716 -2.5583 -2.5583 -1.9237 -1.9237 -0.9381 -0.9381 -0.9021 -0.9021 -0.3459 -0.3459 3.6994 3.6994 3.9006 3.9006 4.7757 4.7757 5.5846 5.5846 8.2473 8.2473 8.6309 8.6309 8.9437 8.9437 k = 0.1749 0.3029-0.0000 ( 3169 PWs) bands (ev): -13.5391 -13.5391 -12.9530 -12.9530 -7.8589 -7.8589 -3.6436 -3.6436 -2.5015 -2.5015 -1.8890 -1.8890 -0.8959 -0.8959 -0.8708 -0.8708 -0.3458 -0.3458 3.7439 3.7439 3.8951 3.8951 4.8113 4.8113 5.5986 5.5986 8.2294 8.2294 8.6237 8.6237 8.9037 8.9037 k = 0.1694 0.2934-0.0000 ( 3169 PWs) bands (ev): -13.5690 -13.5690 -12.9648 -12.9648 -7.8746 -7.8746 -3.6169 -3.6169 -2.4417 -2.4417 -1.8528 -1.8528 -0.8637 -0.8637 -0.8291 -0.8291 -0.3463 -0.3463 3.7880 3.7880 3.8928 3.8928 4.8460 4.8460 5.6121 5.6121 8.2112 8.2112 8.5950 8.5950 8.8843 8.8843 k = 0.1639 0.2839-0.0000 ( 3161 PWs) bands (ev): -13.5988 -13.5988 -12.9769 -12.9769 -7.8905 -7.8905 -3.5916 -3.5916 -2.3790 -2.3790 -1.8146 -1.8146 -0.8349 -0.8349 -0.7840 -0.7840 -0.3474 -0.3474 3.8251 3.8251 3.9001 3.9001 4.8798 4.8798 5.6249 5.6249 8.1931 8.1931 8.5460 8.5460 8.8843 8.8843 k = 0.1585 0.2745-0.0000 ( 3153 PWs) bands (ev): -13.6283 -13.6283 -12.9892 -12.9892 -7.9064 -7.9064 -3.5682 -3.5682 -2.3135 -2.3135 -1.7740 -1.7740 -0.8062 -0.8062 -0.7393 -0.7393 -0.3488 -0.3488 3.8427 3.8427 3.9293 3.9293 4.9127 4.9127 5.6365 5.6365 8.1754 8.1754 8.4834 8.4834 8.8967 8.8967 k = 0.1530 0.2650-0.0000 ( 3149 PWs) bands (ev): -13.6575 -13.6575 -13.0018 -13.0018 -7.9223 -7.9223 -3.5468 -3.5468 -2.2455 -2.2455 -1.7306 -1.7306 -0.7771 -0.7771 -0.6961 -0.6961 -0.3504 -0.3504 3.8450 3.8450 3.9762 3.9762 4.9446 4.9446 5.6468 5.6468 8.1585 8.1585 8.4131 8.4131 8.9155 8.9155 k = 0.1475 0.2555-0.0000 ( 3149 PWs) bands (ev): -13.6863 -13.6863 -13.0145 -13.0145 -7.9382 -7.9382 -3.5276 -3.5276 -2.1750 -2.1750 -1.6843 -1.6843 -0.7477 -0.7477 -0.6547 -0.6547 -0.3520 -0.3520 3.8422 3.8422 4.0301 4.0301 4.9754 4.9754 5.6553 5.6553 8.1430 8.1430 8.3382 8.3382 8.9369 8.9369 k = 0.1421 0.2461-0.0000 ( 3151 PWs) bands (ev): -13.7146 -13.7146 -13.0273 -13.0273 -7.9540 -7.9540 -3.5108 -3.5108 -2.1024 -2.1024 -1.6348 -1.6348 -0.7181 -0.7181 -0.6156 -0.6156 -0.3533 -0.3533 3.8379 3.8379 4.0875 4.0875 5.0052 5.0052 5.6615 5.6615 8.1292 8.1292 8.2606 8.2606 8.9588 8.9588 k = 0.1366 0.2366-0.0000 ( 3155 PWs) bands (ev): -13.7425 -13.7425 -13.0402 -13.0402 -7.9697 -7.9697 -3.4962 -3.4962 -2.0277 -2.0277 -1.5821 -1.5821 -0.6886 -0.6886 -0.5792 -0.5792 -0.3538 -0.3538 3.8331 3.8331 4.1469 4.1469 5.0340 5.0340 5.6653 5.6653 8.1174 8.1174 8.1815 8.1815 8.9794 8.9794 k = 0.1311 0.2272-0.0000 ( 3159 PWs) bands (ev): -13.7697 -13.7697 -13.0530 -13.0530 -7.9852 -7.9852 -3.4841 -3.4841 -1.9513 -1.9513 -1.5262 -1.5262 -0.6594 -0.6594 -0.5462 -0.5462 -0.3528 -0.3528 3.8281 3.8281 4.2080 4.2080 5.0616 5.0616 5.6660 5.6660 8.0954 8.0954 8.1141 8.1141 8.9975 8.9975 k = 0.1257 0.2177-0.0000 ( 3159 PWs) bands (ev): -13.7963 -13.7963 -13.0658 -13.0658 -8.0004 -8.0004 -3.4741 -3.4741 -1.8734 -1.8734 -1.4674 -1.4674 -0.6307 -0.6307 -0.5175 -0.5175 -0.3493 -0.3493 3.8231 3.8231 4.2701 4.2701 5.0882 5.0882 5.6635 5.6635 8.0167 8.0167 8.1056 8.1056 9.0120 9.0120 k = 0.1202 0.2082-0.0000 ( 3159 PWs) bands (ev): -13.8221 -13.8221 -13.0785 -13.0785 -8.0154 -8.0154 -3.4664 -3.4664 -1.7942 -1.7942 -1.4056 -1.4056 -0.6027 -0.6027 -0.4940 -0.4940 -0.3424 -0.3424 3.8183 3.8183 4.3330 4.3330 5.1136 5.1136 5.6573 5.6573 7.9341 7.9341 8.1039 8.1039 9.0221 9.0221 k = 0.1148 0.1988-0.0000 ( 3155 PWs) bands (ev): -13.8472 -13.8472 -13.0909 -13.0909 -8.0301 -8.0301 -3.4606 -3.4606 -1.7141 -1.7141 -1.3414 -1.3414 -0.5755 -0.5755 -0.4767 -0.4767 -0.3310 -0.3310 3.8135 3.8135 4.3963 4.3963 5.1378 5.1378 5.6473 5.6473 7.8506 7.8506 8.1065 8.1065 9.0271 9.0271 k = 0.1093 0.1893-0.0000 ( 3147 PWs) bands (ev): -13.8715 -13.8715 -13.1032 -13.1032 -8.0444 -8.0444 -3.4567 -3.4567 -1.6333 -1.6333 -1.2750 -1.2750 -0.5495 -0.5495 -0.4650 -0.4650 -0.3154 -0.3154 3.8088 3.8088 4.4597 4.4597 5.1610 5.1610 5.6333 5.6333 7.7665 7.7665 8.1136 8.1136 9.0266 9.0266 k = 0.1038 0.1798-0.0000 ( 3151 PWs) bands (ev): -13.8950 -13.8950 -13.1152 -13.1152 -8.0582 -8.0582 -3.4544 -3.4544 -1.5521 -1.5521 -1.2068 -1.2068 -0.5252 -0.5252 -0.4574 -0.4574 -0.2965 -0.2965 3.8042 3.8042 4.5229 4.5229 5.1829 5.1829 5.6153 5.6153 7.6821 7.6821 8.1252 8.1252 9.0205 9.0205 k = 0.0984 0.1704-0.0000 ( 3153 PWs) bands (ev): -13.9175 -13.9175 -13.1268 -13.1268 -8.0716 -8.0716 -3.4536 -3.4536 -1.4710 -1.4710 -1.1375 -1.1375 -0.5038 -0.5038 -0.4513 -0.4513 -0.2758 -0.2758 3.7998 3.7998 4.5855 4.5855 5.2037 5.2037 5.5933 5.5933 7.5976 7.5976 8.1414 8.1414 9.0090 9.0090 k = 0.0929 0.1609-0.0000 ( 3151 PWs) bands (ev): -13.9390 -13.9390 -13.1381 -13.1381 -8.0846 -8.0846 -3.4540 -3.4540 -1.3902 -1.3902 -1.0674 -1.0674 -0.4880 -0.4880 -0.4426 -0.4426 -0.2545 -0.2545 3.7954 3.7954 4.6471 4.6471 5.2233 5.2233 5.5677 5.5677 7.5132 7.5132 8.1621 8.1621 8.9926 8.9926 k = 0.0874 0.1514-0.0000 ( 3143 PWs) bands (ev): -13.9595 -13.9595 -13.1490 -13.1490 -8.0970 -8.0970 -3.4554 -3.4554 -1.3102 -1.3102 -0.9972 -0.9972 -0.4800 -0.4800 -0.4282 -0.4282 -0.2335 -0.2335 3.7911 3.7911 4.7073 4.7073 5.2417 5.2417 5.5389 5.5389 7.4293 7.4293 8.1870 8.1870 8.9722 8.9722 k = 0.0820 0.1420-0.0000 ( 3147 PWs) bands (ev): -13.9790 -13.9790 -13.1595 -13.1595 -8.1088 -8.1088 -3.4577 -3.4577 -1.2315 -1.2315 -0.9275 -0.9275 -0.4778 -0.4778 -0.4094 -0.4094 -0.2133 -0.2133 3.7869 3.7869 4.7655 4.7655 5.2589 5.2589 5.5074 5.5074 7.3463 7.3463 8.2159 8.2159 8.9485 8.9485 k = 0.0765 0.1325-0.0000 ( 3139 PWs) bands (ev): -13.9975 -13.9975 -13.1694 -13.1694 -8.1200 -8.1200 -3.4606 -3.4606 -1.1544 -1.1544 -0.8592 -0.8592 -0.4781 -0.4781 -0.3887 -0.3887 -0.1943 -0.1943 3.7828 3.7828 4.8211 4.8211 5.2747 5.2747 5.4742 5.4742 7.2646 7.2646 8.2484 8.2484 8.9224 8.9224 k = 0.0710 0.1230-0.0000 ( 3141 PWs) bands (ev): -14.0147 -14.0147 -13.1788 -13.1788 -8.1306 -8.1306 -3.4641 -3.4641 -1.0796 -1.0796 -0.7930 -0.7930 -0.4794 -0.4794 -0.3673 -0.3673 -0.1767 -0.1767 3.7788 3.7788 4.8735 4.8735 5.2890 5.2890 5.4404 5.4404 7.1848 7.1848 8.2838 8.2838 8.8950 8.8950 k = 0.0656 0.1136-0.0000 ( 3137 PWs) bands (ev): -14.0309 -14.0309 -13.1877 -13.1877 -8.1406 -8.1406 -3.4678 -3.4678 -1.0077 -1.0077 -0.7299 -0.7299 -0.4807 -0.4807 -0.3455 -0.3455 -0.1606 -0.1606 3.7748 3.7748 4.9217 4.9217 5.3012 5.3012 5.4078 5.4078 7.1073 7.1073 8.3215 8.3215 8.8669 8.8669 k = 0.0601 0.1041-0.0000 ( 3143 PWs) bands (ev): -14.0458 -14.0458 -13.1960 -13.1960 -8.1498 -8.1498 -3.4718 -3.4718 -0.9391 -0.9391 -0.6708 -0.6708 -0.4813 -0.4813 -0.3232 -0.3232 -0.1461 -0.1461 3.7710 3.7710 4.9645 4.9645 5.3093 5.3093 5.3800 5.3800 7.0328 7.0328 8.3609 8.3609 8.8390 8.8390 k = 0.0546 0.0946-0.0000 ( 3153 PWs) bands (ev): -14.0596 -14.0596 -13.2036 -13.2036 -8.1583 -8.1583 -3.4758 -3.4758 -0.8748 -0.8748 -0.6171 -0.6171 -0.4805 -0.4805 -0.3004 -0.3004 -0.1332 -0.1332 3.7673 3.7673 4.9999 4.9999 5.3088 5.3088 5.3639 5.3639 6.9619 6.9619 8.4011 8.4011 8.8119 8.8119 k = 0.0492 0.0852-0.0000 ( 3149 PWs) bands (ev): -14.0721 -14.0721 -13.2106 -13.2106 -8.1661 -8.1661 -3.4798 -3.4798 -0.8156 -0.8156 -0.5703 -0.5703 -0.4771 -0.4771 -0.2767 -0.2767 -0.1218 -0.1218 3.7638 3.7638 5.0257 5.0257 5.2990 5.2990 5.3629 5.3629 6.8952 6.8952 8.4413 8.4413 8.7862 8.7862 k = 0.0437 0.0757-0.0000 ( 3161 PWs) bands (ev): -14.0834 -14.0834 -13.2170 -13.2170 -8.1732 -8.1732 -3.4836 -3.4836 -0.7625 -0.7625 -0.5327 -0.5327 -0.4689 -0.4689 -0.2525 -0.2525 -0.1120 -0.1120 3.7605 3.7605 5.0396 5.0396 5.2902 5.2902 5.3694 5.3694 6.8334 6.8334 8.4807 8.4807 8.7622 8.7622 k = 0.0383 0.0663-0.0000 ( 3161 PWs) bands (ev): -14.0934 -14.0934 -13.2226 -13.2226 -8.1794 -8.1794 -3.4872 -3.4872 -0.7165 -0.7165 -0.5067 -0.5067 -0.4531 -0.4531 -0.2283 -0.2283 -0.1033 -0.1033 3.7574 3.7574 5.0412 5.0412 5.2887 5.2887 5.3782 5.3782 6.7771 6.7771 8.5183 8.5183 8.7405 8.7405 k = 0.0328 0.0568-0.0000 ( 3157 PWs) bands (ev): -14.1021 -14.1021 -13.2276 -13.2276 -8.1848 -8.1848 -3.4905 -3.4905 -0.6788 -0.6788 -0.4899 -0.4899 -0.4314 -0.4314 -0.2052 -0.2052 -0.0955 -0.0955 3.7545 3.7545 5.0330 5.0330 5.2939 5.2939 5.3877 5.3877 6.7270 6.7270 8.5531 8.5531 8.7214 8.7214 k = 0.0273 0.0473-0.0000 ( 3169 PWs) bands (ev): -14.1094 -14.1094 -13.2318 -13.2318 -8.1895 -8.1895 -3.4933 -3.4933 -0.6499 -0.6499 -0.4764 -0.4764 -0.4093 -0.4093 -0.1845 -0.1845 -0.0882 -0.0882 3.7520 3.7520 5.0194 5.0194 5.3027 5.3027 5.3970 5.3970 6.6835 6.6835 8.5843 8.5843 8.7050 8.7050 k = 0.0219 0.0379-0.0000 ( 3169 PWs) bands (ev): -14.1155 -14.1155 -13.2352 -13.2352 -8.1933 -8.1933 -3.4957 -3.4957 -0.6293 -0.6293 -0.4638 -0.4638 -0.3895 -0.3895 -0.1678 -0.1678 -0.0808 -0.0808 3.7499 3.7499 5.0043 5.0043 5.3121 5.3121 5.4058 5.4058 6.6472 6.6472 8.6108 8.6108 8.6918 8.6918 k = 0.0164 0.0284-0.0000 ( 3169 PWs) bands (ev): -14.1202 -14.1202 -13.2379 -13.2379 -8.1963 -8.1963 -3.4977 -3.4977 -0.6156 -0.6156 -0.4524 -0.4524 -0.3730 -0.3730 -0.1559 -0.1559 -0.0735 -0.0735 3.7482 3.7482 4.9904 4.9904 5.3202 5.3202 5.4135 5.4135 6.6184 6.6184 8.6314 8.6314 8.6824 8.6824 k = 0.0109 0.0189-0.0000 ( 3181 PWs) bands (ev): -14.1236 -14.1236 -13.2398 -13.2398 -8.1984 -8.1984 -3.4991 -3.4991 -0.6073 -0.6073 -0.4433 -0.4433 -0.3604 -0.3604 -0.1485 -0.1485 -0.0669 -0.0669 3.7469 3.7469 4.9794 4.9794 5.3263 5.3263 5.4196 5.4196 6.5977 6.5977 8.6447 8.6447 8.6775 8.6775 k = 0.0055 0.0095-0.0000 ( 3185 PWs) bands (ev): -14.1256 -14.1256 -13.2410 -13.2410 -8.1997 -8.1997 -3.4999 -3.4999 -0.6028 -0.6028 -0.4376 -0.4376 -0.3524 -0.3524 -0.1447 -0.1447 -0.0624 -0.0624 3.7462 3.7462 4.9725 4.9725 5.3300 5.3300 5.4235 5.4235 6.5851 6.5851 8.6503 8.6503 8.6771 8.6771 k = 0.0000 0.0000 0.0000 ( 3185 PWs) bands (ev): -14.1263 -14.1263 -13.2414 -13.2414 -8.2001 -8.2001 -3.5002 -3.5002 -0.6014 -0.6014 -0.4356 -0.4356 -0.3496 -0.3496 -0.1436 -0.1436 -0.0607 -0.0607 3.7459 3.7459 4.9701 4.9701 5.3312 5.3312 5.4248 5.4248 6.5809 6.5809 8.6513 8.6513 8.6778 8.6778 k = 0.0000 0.0000 0.0000 ( 3185 PWs) bands (ev): -14.1263 -14.1263 -13.2414 -13.2414 -8.2001 -8.2001 -3.5002 -3.5002 -0.6014 -0.6014 -0.4356 -0.4356 -0.3496 -0.3496 -0.1436 -0.1436 -0.0607 -0.0607 3.7459 3.7459 4.9701 4.9701 5.3312 5.3312 5.4248 5.4248 6.5809 6.5809 8.6513 8.6513 8.6778 8.6778 k = 0.0000 0.0000 0.0107 ( 3185 PWs) bands (ev): -14.1263 -14.1263 -13.2414 -13.2414 -8.2000 -8.2000 -3.5009 -3.5009 -0.5999 -0.5999 -0.4356 -0.4356 -0.3496 -0.3496 -0.1435 -0.1435 -0.0607 -0.0607 3.7409 3.7409 4.9750 4.9750 5.3312 5.3312 5.4248 5.4248 6.5805 6.5805 8.6513 8.6513 8.6778 8.6778 k = 0.0000 0.0000 0.0215 ( 3173 PWs) bands (ev): -14.1262 -14.1262 -13.2415 -13.2415 -8.1997 -8.1997 -3.5029 -3.5029 -0.5953 -0.5953 -0.4356 -0.4356 -0.3496 -0.3496 -0.1434 -0.1434 -0.0607 -0.0607 3.7260 3.7260 4.9893 4.9893 5.3313 5.3313 5.4248 5.4248 6.5792 6.5792 8.6513 8.6513 8.6778 8.6778 k = 0.0000 0.0000 0.0322 ( 3167 PWs) bands (ev): -14.1261 -14.1261 -13.2417 -13.2417 -8.1992 -8.1992 -3.5063 -3.5063 -0.5878 -0.5878 -0.4356 -0.4356 -0.3496 -0.3496 -0.1432 -0.1432 -0.0607 -0.0607 3.7024 3.7024 5.0121 5.0121 5.3313 5.3313 5.4247 5.4247 6.5772 6.5772 8.6512 8.6512 8.6777 8.6777 k = 0.0000 0.0000 0.0430 ( 3167 PWs) bands (ev): -14.1260 -14.1260 -13.2419 -13.2419 -8.1985 -8.1985 -3.5109 -3.5109 -0.5777 -0.5777 -0.4356 -0.4356 -0.3497 -0.3497 -0.1430 -0.1430 -0.0606 -0.0606 3.6712 3.6712 5.0420 5.0420 5.3314 5.3314 5.4246 5.4246 6.5743 6.5743 8.6511 8.6511 8.6776 8.6776 k = 0.0000 0.0000 0.0537 ( 3161 PWs) bands (ev): -14.1259 -14.1259 -13.2421 -13.2421 -8.1976 -8.1976 -3.5165 -3.5165 -0.5651 -0.5651 -0.4357 -0.4357 -0.3497 -0.3497 -0.1427 -0.1427 -0.0606 -0.0606 3.6342 3.6342 5.0775 5.0775 5.3316 5.3316 5.4244 5.4244 6.5706 6.5706 8.6509 8.6509 8.6774 8.6774 k = 0.0000 0.0000 0.0645 ( 3155 PWs) bands (ev): -14.1257 -14.1257 -13.2424 -13.2424 -8.1966 -8.1966 -3.5230 -3.5230 -0.5503 -0.5503 -0.4357 -0.4357 -0.3497 -0.3497 -0.1423 -0.1423 -0.0606 -0.0606 3.5929 3.5929 5.1170 5.1170 5.3320 5.3320 5.4243 5.4243 6.5662 6.5662 8.6508 8.6508 8.6772 8.6772 k = 0.0000 0.0000 0.0752 ( 3149 PWs) bands (ev): -14.1256 -14.1256 -13.2427 -13.2427 -8.1955 -8.1955 -3.5302 -3.5302 -0.5339 -0.5339 -0.4357 -0.4357 -0.3497 -0.3497 -0.1418 -0.1418 -0.0605 -0.0605 3.5489 3.5489 5.1588 5.1588 5.3326 5.3326 5.4241 5.4241 6.5612 6.5612 8.6506 8.6506 8.6770 8.6770 k = 0.0000 0.0000 0.0860 ( 3161 PWs) bands (ev): -14.1254 -14.1254 -13.2431 -13.2431 -8.1944 -8.1944 -3.5379 -3.5379 -0.5162 -0.5162 -0.4358 -0.4358 -0.3498 -0.3498 -0.1412 -0.1412 -0.0605 -0.0605 3.5034 3.5034 5.2014 5.2014 5.3338 5.3338 5.4239 5.4239 6.5556 6.5556 8.6504 8.6504 8.6768 8.6768 k = 0.0000 0.0000 0.0967 ( 3149 PWs) bands (ev): -14.1252 -14.1252 -13.2434 -13.2434 -8.1931 -8.1931 -3.5459 -3.5459 -0.4977 -0.4977 -0.4358 -0.4358 -0.3498 -0.3498 -0.1406 -0.1406 -0.0604 -0.0604 3.4579 3.4579 5.2429 5.2429 5.3363 5.3363 5.4237 5.4237 6.5495 6.5495 8.6502 8.6502 8.6766 8.6766 k = 0.0000 0.0000 0.1075 ( 3143 PWs) bands (ev): -14.1250 -14.1250 -13.2438 -13.2438 -8.1918 -8.1918 -3.5539 -3.5539 -0.4789 -0.4789 -0.4358 -0.4358 -0.3498 -0.3498 -0.1398 -0.1398 -0.0604 -0.0604 3.4134 3.4134 5.2799 5.2799 5.3423 5.3423 5.4235 5.4235 6.5430 6.5430 8.6499 8.6499 8.6764 8.6764 k = 0.0000 0.0000 0.1182 ( 3143 PWs) bands (ev): -14.1248 -14.1248 -13.2442 -13.2442 -8.1906 -8.1906 -3.5618 -3.5618 -0.4604 -0.4604 -0.4358 -0.4358 -0.3499 -0.3499 -0.1390 -0.1390 -0.0603 -0.0603 3.3708 3.3708 5.3052 5.3052 5.3583 5.3583 5.4233 5.4233 6.5363 6.5363 8.6497 8.6497 8.6762 8.6762 k = 0.0000 0.0000 0.1290 ( 3131 PWs) bands (ev): -14.1246 -14.1246 -13.2445 -13.2445 -8.1894 -8.1894 -3.5692 -3.5692 -0.4426 -0.4426 -0.4358 -0.4358 -0.3499 -0.3499 -0.1382 -0.1382 -0.0603 -0.0603 3.3311 3.3311 5.3158 5.3158 5.3863 5.3863 5.4231 5.4231 6.5296 6.5296 8.6495 8.6495 8.6760 8.6760 k = 0.0000 0.0000 0.1397 ( 3131 PWs) bands (ev): -14.1244 -14.1244 -13.2448 -13.2448 -8.1883 -8.1883 -3.5762 -3.5762 -0.4360 -0.4360 -0.4259 -0.4259 -0.3499 -0.3499 -0.1373 -0.1373 -0.0602 -0.0602 3.2950 3.2950 5.3198 5.3198 5.4176 5.4176 5.4229 5.4229 6.5231 6.5231 8.6493 8.6493 8.6758 8.6758 k = 0.0000 0.0000 0.1504 ( 3136 PWs) bands (ev): -14.1243 -14.1243 -13.2451 -13.2451 -8.1873 -8.1873 -3.5823 -3.5823 -0.4360 -0.4360 -0.4111 -0.4111 -0.3499 -0.3499 -0.1364 -0.1364 -0.0602 -0.0602 3.2632 3.2632 5.3215 5.3215 5.4228 5.4228 5.4470 5.4470 6.5170 6.5170 8.6492 8.6492 8.6756 8.6756 k = 0.0000 0.0000 0.1612 ( 3136 PWs) bands (ev): -14.1241 -14.1241 -13.2454 -13.2454 -8.1864 -8.1864 -3.5876 -3.5876 -0.4360 -0.4360 -0.3983 -0.3983 -0.3500 -0.3500 -0.1355 -0.1355 -0.0602 -0.0602 3.2364 3.2364 5.3224 5.3224 5.4226 5.4226 5.4725 5.4725 6.5115 6.5115 8.6490 8.6490 8.6755 8.6755 k = 0.0000 0.0000 0.1719 ( 3130 PWs) bands (ev): -14.1240 -14.1240 -13.2456 -13.2456 -8.1857 -8.1857 -3.5918 -3.5918 -0.4360 -0.4360 -0.3881 -0.3881 -0.3500 -0.3500 -0.1347 -0.1347 -0.0601 -0.0601 3.2149 3.2149 5.3228 5.3228 5.4225 5.4225 5.4932 5.4932 6.5069 6.5069 8.6489 8.6489 8.6754 8.6754 k = 0.0000 0.0000 0.1827 ( 3130 PWs) bands (ev): -14.1239 -14.1239 -13.2457 -13.2457 -8.1852 -8.1852 -3.5950 -3.5950 -0.4360 -0.4360 -0.3805 -0.3805 -0.3500 -0.3500 -0.1341 -0.1341 -0.0601 -0.0601 3.1994 3.1994 5.3231 5.3231 5.4225 5.4225 5.5084 5.5084 6.5035 6.5035 8.6488 8.6488 8.6753 8.6753 k = 0.0000 0.0000 0.1934 ( 3142 PWs) bands (ev): -14.1239 -14.1239 -13.2458 -13.2458 -8.1849 -8.1849 -3.5968 -3.5968 -0.4360 -0.4360 -0.3760 -0.3760 -0.3500 -0.3500 -0.1338 -0.1338 -0.0601 -0.0601 3.1899 3.1899 5.3232 5.3232 5.4224 5.4224 5.5177 5.5177 6.5014 6.5014 8.6488 8.6488 8.6752 8.6752 k = 0.0000 0.0000 0.2042 ( 3142 PWs) bands (ev): -14.1239 -14.1239 -13.2459 -13.2459 -8.1848 -8.1848 -3.5975 -3.5975 -0.4360 -0.4360 -0.3744 -0.3744 -0.3500 -0.3500 -0.1336 -0.1336 -0.0601 -0.0601 3.1867 3.1867 5.3233 5.3233 5.4224 5.4224 5.5208 5.5208 6.5006 6.5006 8.6488 8.6488 8.6752 8.6752 k = 0.0000 0.0000 0.2042 ( 3142 PWs) bands (ev): -14.1239 -14.1239 -13.2459 -13.2459 -8.1848 -8.1848 -3.5975 -3.5975 -0.4360 -0.4360 -0.3744 -0.3744 -0.3500 -0.3500 -0.1336 -0.1336 -0.0601 -0.0601 3.1867 3.1867 5.3233 5.3233 5.4224 5.4224 5.5208 5.5208 6.5006 6.5006 8.6488 8.6488 8.6752 8.6752 k = 0.0094 0.0054 0.2042 ( 3146 PWs) bands (ev): -14.1232 -14.1232 -13.2455 -13.2455 -8.1844 -8.1844 -3.5971 -3.5971 -0.4404 -0.4404 -0.3773 -0.3773 -0.3490 -0.3490 -0.1349 -0.1349 -0.0620 -0.0620 3.1887 3.1887 5.3218 5.3218 5.4208 5.4208 5.5220 5.5220 6.5050 6.5050 8.6481 8.6481 8.6749 8.6749 k = 0.0189 0.0109 0.2042 ( 3144 PWs) bands (ev): -14.1212 -14.1212 -13.2443 -13.2443 -8.1832 -8.1832 -3.5958 -3.5958 -0.4536 -0.4536 -0.3851 -0.3851 -0.3469 -0.3469 -0.1394 -0.1394 -0.0670 -0.0670 3.1948 3.1948 5.3171 5.3171 5.4161 5.4161 5.5257 5.5257 6.5183 6.5183 8.6445 8.6445 8.6756 8.6756 k = 0.0283 0.0163 0.2042 ( 3136 PWs) bands (ev): -14.1178 -14.1178 -13.2424 -13.2424 -8.1811 -8.1811 -3.5938 -3.5938 -0.4755 -0.4755 -0.3963 -0.3963 -0.3449 -0.3449 -0.1482 -0.1482 -0.0737 -0.0737 3.2048 3.2048 5.3087 5.3087 5.4088 5.4088 5.5318 5.5318 6.5401 6.5401 8.6352 8.6352 8.6804 8.6804 k = 0.0377 0.0218 0.2042 ( 3136 PWs) bands (ev): -14.1132 -14.1132 -13.2397 -13.2397 -8.1783 -8.1783 -3.5910 -3.5910 -0.5061 -0.5061 -0.4100 -0.4100 -0.3436 -0.3436 -0.1632 -0.1632 -0.0802 -0.0802 3.2184 3.2184 5.2961 5.2961 5.3995 5.3995 5.5402 5.5402 6.5702 6.5702 8.6199 8.6199 8.6897 8.6897 k = 0.0472 0.0272 0.2042 ( 3132 PWs) bands (ev): -14.1071 -14.1071 -13.2362 -13.2362 -8.1747 -8.1747 -3.5874 -3.5874 -0.5451 -0.5451 -0.4259 -0.4259 -0.3434 -0.3434 -0.1848 -0.1848 -0.0854 -0.0854 3.2354 3.2354 5.2785 5.2785 5.3892 5.3892 5.5507 5.5507 6.6082 6.6082 8.5998 8.5998 8.7027 8.7027 k = 0.0566 0.0327 0.2042 ( 3132 PWs) bands (ev): -14.0998 -14.0998 -13.2320 -13.2320 -8.1702 -8.1702 -3.5831 -3.5831 -0.5920 -0.5920 -0.4438 -0.4438 -0.3451 -0.3451 -0.2123 -0.2123 -0.0893 -0.0893 3.2552 3.2552 5.2554 5.2554 5.3784 5.3784 5.5630 5.5630 6.6536 6.6536 8.5761 8.5761 8.7189 8.7189 k = 0.0660 0.0381 0.2042 ( 3120 PWs) bands (ev): -14.0912 -14.0912 -13.2271 -13.2271 -8.1650 -8.1650 -3.5781 -3.5781 -0.6464 -0.6464 -0.4635 -0.4635 -0.3500 -0.3500 -0.2432 -0.2432 -0.0925 -0.0925 3.2776 3.2776 5.2265 5.2265 5.3676 5.3676 5.5767 5.5767 6.7058 6.7058 8.5495 8.5495 8.7380 8.7380 k = 0.0755 0.0436 0.2042 ( 3124 PWs) bands (ev): -14.0813 -14.0813 -13.2214 -13.2214 -8.1591 -8.1591 -3.5726 -3.5726 -0.7075 -0.7075 -0.4849 -0.4849 -0.3619 -0.3619 -0.2728 -0.2728 -0.0955 -0.0955 3.3020 3.3020 5.1922 5.1922 5.3569 5.3569 5.5915 5.5915 6.7640 6.7640 8.5211 8.5211 8.7597 8.7597 k = 0.0849 0.0490 0.2042 ( 3124 PWs) bands (ev): -14.0701 -14.0701 -13.2151 -13.2151 -8.1523 -8.1523 -3.5666 -3.5666 -0.7749 -0.7749 -0.5082 -0.5082 -0.3863 -0.3863 -0.2944 -0.2944 -0.0987 -0.0987 3.3281 3.3281 5.1527 5.1527 5.3460 5.3460 5.6069 5.6069 6.8275 6.8275 8.4919 8.4919 8.7837 8.7837 k = 0.0943 0.0545 0.2042 ( 3134 PWs) bands (ev): -14.0577 -14.0577 -13.2081 -13.2081 -8.1449 -8.1449 -3.5601 -3.5601 -0.8477 -0.8477 -0.5334 -0.5334 -0.4241 -0.4241 -0.3064 -0.3064 -0.1025 -0.1025 3.3555 3.3555 5.1085 5.1085 5.3350 5.3350 5.6222 5.6222 6.8951 6.8951 8.4628 8.4628 8.8097 8.8097 k = 0.1038 0.0599 0.2042 ( 3138 PWs) bands (ev): -14.0441 -14.0441 -13.2004 -13.2004 -8.1368 -8.1368 -3.5533 -3.5533 -0.9254 -0.9254 -0.5610 -0.5610 -0.4701 -0.4701 -0.3125 -0.3125 -0.1068 -0.1068 3.3838 3.3838 5.0601 5.0601 5.3236 5.3236 5.6369 5.6369 6.9659 6.9659 8.4349 8.4349 8.8374 8.8374 k = 0.1132 0.0654 0.2042 ( 3148 PWs) bands (ev): -14.0292 -14.0292 -13.1921 -13.1921 -8.1279 -8.1279 -3.5464 -3.5464 -1.0073 -1.0073 -0.5923 -0.5923 -0.5192 -0.5192 -0.3162 -0.3162 -0.1120 -0.1120 3.4127 3.4127 5.0079 5.0079 5.3118 5.3118 5.6505 5.6505 7.0386 7.0386 8.4095 8.4095 8.8667 8.8667 k = 0.1226 0.0708 0.2042 ( 3150 PWs) bands (ev): -14.0132 -14.0132 -13.1833 -13.1833 -8.1184 -8.1184 -3.5394 -3.5394 -1.0928 -1.0928 -0.6300 -0.6300 -0.5665 -0.5665 -0.3188 -0.3188 -0.1178 -0.1178 3.4420 3.4420 4.9523 4.9523 5.2996 5.2996 5.6623 5.6623 7.1117 7.1117 8.3878 8.3878 8.8971 8.8971 k = 0.1321 0.0763 0.2042 ( 3146 PWs) bands (ev): -13.9961 -13.9961 -13.1738 -13.1738 -8.1083 -8.1083 -3.5325 -3.5325 -1.1813 -1.1813 -0.6770 -0.6770 -0.6077 -0.6077 -0.3210 -0.3210 -0.1245 -0.1245 3.4713 3.4713 4.8936 4.8936 5.2869 5.2869 5.6717 5.6717 7.1837 7.1837 8.3712 8.3712 8.9284 8.9284 k = 0.1415 0.0817 0.2042 ( 3148 PWs) bands (ev): -13.9778 -13.9778 -13.1639 -13.1639 -8.0976 -8.0976 -3.5259 -3.5259 -1.2721 -1.2721 -0.7321 -0.7321 -0.6432 -0.6432 -0.3231 -0.3231 -0.1320 -0.1320 3.5004 3.5004 4.8322 4.8322 5.2737 5.2737 5.6782 5.6782 7.2529 7.2529 8.3610 8.3610 8.9601 8.9601 k = 0.1509 0.0871 0.2042 ( 3148 PWs) bands (ev): -13.9584 -13.9584 -13.1534 -13.1534 -8.0863 -8.0863 -3.5198 -3.5198 -1.3647 -1.3647 -0.7916 -0.7916 -0.6758 -0.6758 -0.3254 -0.3254 -0.1403 -0.1403 3.5293 3.5293 4.7685 4.7685 5.2601 5.2601 5.6813 5.6813 7.3172 7.3172 8.3586 8.3586 8.9921 8.9921 k = 0.1604 0.0926 0.2042 ( 3148 PWs) bands (ev): -13.9381 -13.9381 -13.1426 -13.1426 -8.0744 -8.0744 -3.5145 -3.5145 -1.4585 -1.4585 -0.8533 -0.8533 -0.7072 -0.7072 -0.3278 -0.3278 -0.1494 -0.1494 3.5577 3.5577 4.7027 4.7027 5.2460 5.2460 5.6807 5.6807 7.3750 7.3750 8.3649 8.3649 9.0239 9.0239 k = 0.1698 0.0980 0.2042 ( 3152 PWs) bands (ev): -13.9167 -13.9167 -13.1313 -13.1313 -8.0621 -8.0621 -3.5101 -3.5101 -1.5530 -1.5530 -0.9158 -0.9158 -0.7382 -0.7382 -0.3305 -0.3305 -0.1591 -0.1591 3.5855 3.5855 4.6352 4.6352 5.2315 5.2315 5.6760 5.6760 7.4249 7.4249 8.3805 8.3805 9.0552 9.0552 k = 0.1792 0.1035 0.2042 ( 3162 PWs) bands (ev): -13.8944 -13.8944 -13.1197 -13.1197 -8.0493 -8.0493 -3.5070 -3.5070 -1.6478 -1.6478 -0.9782 -0.9782 -0.7690 -0.7690 -0.3335 -0.3335 -0.1695 -0.1695 3.6127 3.6127 4.5662 4.5662 5.2167 5.2167 5.6671 5.6671 7.4657 7.4657 8.4052 8.4052 9.0858 9.0858 k = 0.1887 0.1089 0.2042 ( 3166 PWs) bands (ev): -13.8712 -13.8712 -13.1077 -13.1077 -8.0360 -8.0360 -3.5055 -3.5055 -1.7422 -1.7422 -1.0398 -1.0398 -0.7996 -0.7996 -0.3370 -0.3370 -0.1804 -0.1804 3.6391 3.6391 4.4962 4.4962 5.2016 5.2016 5.6540 5.6540 7.4974 7.4974 8.4377 8.4377 9.1153 9.1153 k = 0.1981 0.1144 0.2042 ( 3162 PWs) bands (ev): -13.8471 -13.8471 -13.0955 -13.0955 -8.0224 -8.0224 -3.5058 -3.5058 -1.8358 -1.8358 -1.1000 -1.1000 -0.8301 -0.8301 -0.3409 -0.3409 -0.1919 -0.1919 3.6647 3.6647 4.4253 4.4253 5.1863 5.1863 5.6366 5.6366 7.5205 7.5205 8.4757 8.4757 9.1435 9.1435 k = 0.2075 0.1198 0.2042 ( 3166 PWs) bands (ev): -13.8222 -13.8222 -13.0831 -13.0831 -8.0084 -8.0084 -3.5084 -3.5084 -1.9282 -1.9282 -1.1583 -1.1583 -0.8605 -0.8605 -0.3454 -0.3454 -0.2038 -0.2038 3.6894 3.6894 4.3538 4.3538 5.1707 5.1707 5.6153 5.6153 7.5359 7.5359 8.5162 8.5162 9.1702 9.1702 k = 0.2170 0.1253 0.2042 ( 3166 PWs) bands (ev): -13.7966 -13.7966 -13.0706 -13.0706 -7.9942 -7.9942 -3.5137 -3.5137 -2.0189 -2.0189 -1.2143 -1.2143 -0.8907 -0.8907 -0.3503 -0.3503 -0.2161 -0.2161 3.7131 3.7131 4.2821 4.2821 5.1550 5.1550 5.5902 5.5902 7.5448 7.5448 8.5557 8.5557 9.1952 9.1952 k = 0.2264 0.1307 0.2042 ( 3166 PWs) bands (ev): -13.7703 -13.7703 -13.0579 -13.0579 -7.9796 -7.9796 -3.5219 -3.5219 -2.1075 -2.1075 -1.2675 -1.2675 -0.9206 -0.9206 -0.3559 -0.3559 -0.2286 -0.2286 3.7357 3.7357 4.2105 4.2105 5.1392 5.1392 5.5617 5.5617 7.5484 7.5484 8.5907 8.5907 9.2183 9.2183 k = 0.2358 0.1362 0.2042 ( 3170 PWs) bands (ev): -13.7434 -13.7434 -13.0453 -13.0453 -7.9649 -7.9649 -3.5334 -3.5334 -2.1936 -2.1936 -1.3174 -1.3174 -0.9501 -0.9501 -0.3621 -0.3621 -0.2414 -0.2414 3.7571 3.7571 4.1392 4.1392 5.1234 5.1234 5.5303 5.5303 7.5477 7.5477 8.6176 8.6176 9.2394 9.2394 k = 0.2453 0.1416 0.2042 ( 3184 PWs) bands (ev): -13.7160 -13.7160 -13.0326 -13.0326 -7.9500 -7.9500 -3.5485 -3.5485 -2.2770 -2.2770 -1.3636 -1.3636 -0.9793 -0.9793 -0.3689 -0.3689 -0.2544 -0.2544 3.7769 3.7769 4.0688 4.0688 5.1075 5.1075 5.4962 5.4962 7.5434 7.5434 8.6341 8.6341 9.2584 9.2584 k = 0.2547 0.1471 0.2042 ( 3184 PWs) bands (ev): -13.6880 -13.6880 -13.0201 -13.0201 -7.9350 -7.9350 -3.5674 -3.5674 -2.3573 -2.3573 -1.4058 -1.4058 -1.0079 -1.0079 -0.3764 -0.3764 -0.2675 -0.2675 3.7944 3.7944 4.0002 4.0002 5.0918 5.0918 5.4601 5.4601 7.5362 7.5362 8.6389 8.6389 9.2750 9.2750 k = 0.2642 0.1525 0.2042 ( 3162 PWs) bands (ev): -13.6596 -13.6596 -13.0077 -13.0077 -7.9199 -7.9199 -3.5904 -3.5904 -2.4342 -2.4342 -1.4436 -1.4436 -1.0360 -1.0360 -0.3845 -0.3845 -0.2806 -0.2806 3.8071 3.8071 3.9361 3.9361 5.0762 5.0762 5.4224 5.4224 7.5265 7.5265 8.6325 8.6325 9.2871 9.2871 k = 0.2736 0.1580 0.2042 ( 3158 PWs) bands (ev): -13.6309 -13.6309 -12.9955 -12.9955 -7.9049 -7.9049 -3.6174 -3.6174 -2.5077 -2.5077 -1.4769 -1.4769 -1.0635 -1.0635 -0.3933 -0.3933 -0.2937 -0.2937 3.8038 3.8038 3.8878 3.8878 5.0607 5.0607 5.3836 5.3836 7.5149 7.5149 8.6166 8.6166 9.2897 9.2897 k = 0.2830 0.1634 0.2042 ( 3158 PWs) bands (ev): -13.6019 -13.6019 -12.9836 -12.9836 -7.8899 -7.8899 -3.6484 -3.6484 -2.5777 -2.5777 -1.5055 -1.5055 -1.0903 -1.0903 -0.4027 -0.4027 -0.3068 -0.3068 3.7641 3.7641 3.8759 3.8759 5.0454 5.0454 5.3440 5.3440 7.5015 7.5015 8.5937 8.5937 9.2907 9.2907 k = 0.2925 0.1688 0.2042 ( 3158 PWs) bands (ev): -13.5728 -13.5728 -12.9720 -12.9720 -7.8750 -7.8750 -3.6832 -3.6832 -2.6441 -2.6441 -1.5293 -1.5293 -1.1164 -1.1164 -0.4128 -0.4128 -0.3198 -0.3198 3.7052 3.7052 3.8834 3.8834 5.0305 5.0305 5.3042 5.3042 7.4867 7.4867 8.5661 8.5661 9.2919 9.2919 k = 0.3019 0.1743 0.2042 ( 3158 PWs) bands (ev): -13.5435 -13.5435 -12.9609 -12.9609 -7.8602 -7.8602 -3.7213 -3.7213 -2.7071 -2.7071 -1.5483 -1.5483 -1.1416 -1.1416 -0.4234 -0.4234 -0.3327 -0.3327 3.6427 3.6427 3.8946 3.8946 5.0158 5.0158 5.2644 5.2644 7.4707 7.4707 8.5356 8.5356 9.2920 9.2920 k = 0.3113 0.1797 0.2042 ( 3152 PWs) bands (ev): -13.5143 -13.5143 -12.9503 -12.9503 -7.8457 -7.8457 -3.7623 -3.7623 -2.7667 -2.7667 -1.5625 -1.5625 -1.1660 -1.1660 -0.4346 -0.4346 -0.3456 -0.3456 3.5804 3.5804 3.9062 3.9062 5.0015 5.0015 5.2252 5.2252 7.4538 7.4538 8.5038 8.5038 9.2900 9.2900 k = 0.3208 0.1852 0.2042 ( 3152 PWs) bands (ev): -13.4851 -13.4851 -12.9402 -12.9402 -7.8315 -7.8315 -3.8058 -3.8058 -2.8232 -2.8232 -1.5723 -1.5723 -1.1895 -1.1895 -0.4462 -0.4462 -0.3583 -0.3583 3.5193 3.5193 3.9172 3.9172 4.9876 4.9876 5.1868 5.1868 7.4361 7.4361 8.4718 8.4718 9.2856 9.2856 k = 0.3302 0.1906 0.2042 ( 3160 PWs) bands (ev): -13.4561 -13.4561 -12.9307 -12.9307 -7.8176 -7.8176 -3.8509 -3.8509 -2.8766 -2.8766 -1.5779 -1.5779 -1.2121 -1.2121 -0.4582 -0.4582 -0.3709 -0.3709 3.4598 3.4598 3.9273 3.9273 4.9741 4.9741 5.1496 5.1496 7.4180 7.4180 8.4403 8.4403 9.2786 9.2786 k = 0.3396 0.1961 0.2042 ( 3160 PWs) bands (ev): -13.4275 -13.4275 -12.9218 -12.9218 -7.8040 -7.8040 -3.8973 -3.8973 -2.9272 -2.9272 -1.5795 -1.5795 -1.2336 -1.2336 -0.4706 -0.4706 -0.3834 -0.3834 3.4024 3.4024 3.9362 3.9362 4.9611 4.9611 5.1138 5.1138 7.3996 7.3996 8.4098 8.4098 9.2692 9.2692 k = 0.3491 0.2015 0.2042 ( 3164 PWs) bands (ev): -13.3991 -13.3991 -12.9137 -12.9137 -7.7909 -7.7909 -3.9441 -3.9441 -2.9750 -2.9750 -1.5776 -1.5776 -1.2540 -1.2540 -0.4833 -0.4833 -0.3956 -0.3956 3.3471 3.3471 3.9441 3.9441 4.9485 4.9485 5.0797 5.0797 7.3811 7.3811 8.3806 8.3806 9.2577 9.2577 k = 0.3585 0.2070 0.2042 ( 3162 PWs) bands (ev): -13.3713 -13.3713 -12.9063 -12.9063 -7.7783 -7.7783 -3.9908 -3.9908 -3.0200 -3.0200 -1.5725 -1.5725 -1.2733 -1.2733 -0.4963 -0.4963 -0.4076 -0.4076 3.2942 3.2942 3.9507 3.9507 4.9365 4.9365 5.0474 5.0474 7.3627 7.3627 8.3531 8.3531 9.2447 9.2447 k = 0.3679 0.2124 0.2042 ( 3162 PWs) bands (ev): -13.3441 -13.3441 -12.8998 -12.8998 -7.7662 -7.7662 -4.0369 -4.0369 -3.0625 -3.0625 -1.5647 -1.5647 -1.2914 -1.2914 -0.5094 -0.5094 -0.4193 -0.4193 3.2439 3.2439 3.9562 3.9562 4.9251 4.9251 5.0173 5.0173 7.3446 7.3446 8.3274 8.3274 9.2303 9.2303 k = 0.3774 0.2179 0.2042 ( 3164 PWs) bands (ev): -13.3176 -13.3176 -12.8941 -12.8941 -7.7547 -7.7547 -4.0817 -4.0817 -3.1024 -3.1024 -1.5547 -1.5547 -1.3083 -1.3083 -0.5228 -0.5228 -0.4306 -0.4306 3.1964 3.1964 3.9606 3.9606 4.9141 4.9141 4.9893 4.9893 7.3270 7.3270 8.3036 8.3036 9.2152 9.2152 k = 0.3868 0.2233 0.2042 ( 3164 PWs) bands (ev): -13.2920 -13.2920 -12.8892 -12.8892 -7.7438 -7.7438 -4.1250 -4.1250 -3.1396 -3.1396 -1.5429 -1.5429 -1.3238 -1.3238 -0.5362 -0.5362 -0.4413 -0.4413 3.1517 3.1517 3.9640 3.9640 4.9036 4.9036 4.9638 4.9638 7.3101 7.3101 8.2817 8.2817 9.1998 9.1998 k = 0.3962 0.2288 0.2042 ( 3156 PWs) bands (ev): -13.2674 -13.2674 -12.8852 -12.8852 -7.7337 -7.7337 -4.1661 -4.1661 -3.1741 -3.1741 -1.5299 -1.5299 -1.3380 -1.3380 -0.5496 -0.5496 -0.4515 -0.4515 3.1100 3.1100 3.9664 3.9664 4.8936 4.8936 4.9408 4.9408 7.2940 7.2940 8.2617 8.2617 9.1842 9.1842 k = 0.4057 0.2342 0.2042 ( 3158 PWs) bands (ev): -13.2439 -13.2439 -12.8820 -12.8820 -7.7242 -7.7242 -4.2048 -4.2048 -3.2060 -3.2060 -1.5162 -1.5162 -1.3506 -1.3506 -0.5630 -0.5630 -0.4611 -0.4611 3.0715 3.0715 3.9680 3.9680 4.8838 4.8838 4.9206 4.9206 7.2788 7.2788 8.2437 8.2437 9.1690 9.1690 k = 0.4151 0.2397 0.2042 ( 3158 PWs) bands (ev): -13.2216 -13.2216 -12.8797 -12.8797 -7.7155 -7.7155 -4.2407 -4.2407 -3.2351 -3.2351 -1.5023 -1.5023 -1.3615 -1.3615 -0.5761 -0.5761 -0.4699 -0.4699 3.0362 3.0362 3.9688 3.9688 4.8740 4.8740 4.9034 4.9034 7.2647 7.2647 8.2276 8.2276 9.1544 9.1544 k = 0.4245 0.2451 0.2042 ( 3154 PWs) bands (ev): -13.2008 -13.2008 -12.8782 -12.8782 -7.7076 -7.7076 -4.2735 -4.2735 -3.2614 -3.2614 -1.4890 -1.4890 -1.3706 -1.3706 -0.5888 -0.5888 -0.4778 -0.4778 3.0044 3.0044 3.9690 3.9690 4.8638 4.8638 4.8895 4.8895 7.2518 7.2518 8.2133 8.2133 9.1406 9.1406 k = 0.4340 0.2505 0.2042 ( 3162 PWs) bands (ev): -13.1817 -13.1817 -12.8774 -12.8774 -7.7006 -7.7006 -4.3030 -4.3030 -3.2847 -3.2847 -1.4769 -1.4769 -1.3775 -1.3775 -0.6010 -0.6010 -0.4850 -0.4850 2.9760 2.9760 3.9688 3.9688 4.8535 4.8535 4.8789 4.8789 7.2401 7.2401 8.2010 8.2010 9.1280 9.1280 k = 0.4434 0.2560 0.2042 ( 3170 PWs) bands (ev): -13.1644 -13.1644 -12.8772 -12.8772 -7.6945 -7.6945 -4.3290 -4.3290 -3.3051 -3.3051 -1.4669 -1.4669 -1.3819 -1.3819 -0.6123 -0.6123 -0.4912 -0.4912 2.9512 2.9512 3.9682 3.9682 4.8435 4.8435 4.8709 4.8709 7.2299 7.2299 8.1903 8.1903 9.1166 9.1166 k = 0.4528 0.2614 0.2042 ( 3162 PWs) bands (ev): -13.1491 -13.1491 -12.8775 -12.8775 -7.6892 -7.6892 -4.3513 -4.3513 -3.3225 -3.3225 -1.4595 -1.4595 -1.3836 -1.3836 -0.6225 -0.6225 -0.4966 -0.4966 2.9300 2.9300 3.9675 3.9675 4.8345 4.8345 4.8647 4.8647 7.2211 7.2211 8.1815 8.1815 9.1067 9.1067 k = 0.4623 0.2669 0.2042 ( 3162 PWs) bands (ev): -13.1362 -13.1362 -12.8781 -12.8781 -7.6848 -7.6848 -4.3697 -4.3697 -3.3368 -3.3368 -1.4548 -1.4548 -1.3829 -1.3829 -0.6314 -0.6314 -0.5010 -0.5010 2.9126 2.9126 3.9667 3.9667 4.8269 4.8269 4.8600 4.8600 7.2138 7.2138 8.1743 8.1743 9.0984 9.0984 k = 0.4717 0.2723 0.2042 ( 3164 PWs) bands (ev): -13.1257 -13.1257 -12.8788 -12.8788 -7.6815 -7.6815 -4.3842 -4.3842 -3.3480 -3.3480 -1.4524 -1.4524 -1.3807 -1.3807 -0.6386 -0.6386 -0.5044 -0.5044 2.8990 2.8990 3.9660 3.9660 4.8209 4.8209 4.8565 4.8565 7.2081 7.2081 8.1687 8.1687 9.0918 9.0918 k = 0.4811 0.2778 0.2042 ( 3160 PWs) bands (ev): -13.1181 -13.1181 -12.8795 -12.8795 -7.6790 -7.6790 -4.3946 -4.3946 -3.3560 -3.3560 -1.4514 -1.4514 -1.3781 -1.3781 -0.6439 -0.6439 -0.5068 -0.5068 2.8893 2.8893 3.9654 3.9654 4.8166 4.8166 4.8541 4.8541 7.2039 7.2039 8.1648 8.1648 9.0871 9.0871 k = 0.4906 0.2832 0.2042 ( 3168 PWs) bands (ev): -13.1134 -13.1134 -12.8800 -12.8800 -7.6775 -7.6775 -4.4008 -4.4008 -3.3608 -3.3608 -1.4512 -1.4512 -1.3762 -1.3762 -0.6472 -0.6472 -0.5083 -0.5083 2.8834 2.8834 3.9650 3.9650 4.8140 4.8140 4.8526 4.8526 7.2015 7.2015 8.1625 8.1625 9.0842 9.0842 k = 0.5000 0.2887 0.2042 ( 3168 PWs) bands (ev): -13.1118 -13.1118 -12.8802 -12.8802 -7.6771 -7.6771 -4.4029 -4.4029 -3.3624 -3.3624 -1.4511 -1.4511 -1.3754 -1.3754 -0.6483 -0.6483 -0.5088 -0.5088 2.8815 2.8815 3.9649 3.9649 4.8132 4.8132 4.8521 4.8521 7.2006 7.2006 8.1617 8.1617 9.0832 9.0832 k = 0.5000 0.2887 0.2042 ( 3168 PWs) bands (ev): -13.1118 -13.1118 -12.8802 -12.8802 -7.6771 -7.6771 -4.4029 -4.4029 -3.3624 -3.3624 -1.4511 -1.4511 -1.3754 -1.3754 -0.6483 -0.6483 -0.5088 -0.5088 2.8815 2.8815 3.9649 3.9649 4.8132 4.8132 4.8521 4.8521 7.2006 7.2006 8.1617 8.1617 9.0832 9.0832 k = 0.4946 0.2980 0.2042 ( 3172 PWs) bands (ev): -13.1115 -13.1115 -12.8801 -12.8801 -7.6769 -7.6769 -4.4022 -4.4022 -3.3616 -3.3616 -1.4542 -1.4542 -1.3775 -1.3775 -0.6476 -0.6476 -0.5106 -0.5106 2.8823 2.8823 3.9648 3.9648 4.8154 4.8154 4.8507 4.8507 7.2049 7.2049 8.1642 8.1642 9.0845 9.0845 k = 0.4892 0.3073 0.2042 ( 3174 PWs) bands (ev): -13.1106 -13.1106 -12.8798 -12.8798 -7.6764 -7.6764 -4.4000 -4.4000 -3.3592 -3.3592 -1.4639 -1.4639 -1.3829 -1.3829 -0.6454 -0.6454 -0.5159 -0.5159 2.8849 2.8849 3.9644 3.9644 4.8196 4.8196 4.8489 4.8489 7.2175 7.2175 8.1716 8.1716 9.0883 9.0883 k = 0.4839 0.3166 0.2042 ( 3174 PWs) bands (ev): -13.1090 -13.1090 -12.8792 -12.8792 -7.6757 -7.6757 -4.3963 -4.3963 -3.3552 -3.3552 -1.4814 -1.4814 -1.3905 -1.3905 -0.6421 -0.6421 -0.5243 -0.5243 2.8892 2.8892 3.9638 3.9638 4.8165 4.8165 4.8561 4.8561 7.2383 7.2383 8.1838 8.1838 9.0945 9.0945 k = 0.4785 0.3259 0.2042 ( 3178 PWs) bands (ev): -13.1068 -13.1068 -12.8785 -12.8785 -7.6746 -7.6746 -4.3912 -4.3912 -3.3496 -3.3496 -1.5073 -1.5073 -1.3989 -1.3989 -0.6386 -0.6386 -0.5353 -0.5353 2.8952 2.8952 3.9629 3.9629 4.8025 4.8025 4.8753 4.8753 7.2671 7.2671 8.2009 8.2009 9.1034 9.1034 k = 0.4731 0.3352 0.2042 ( 3174 PWs) bands (ev): -13.1039 -13.1039 -12.8776 -12.8776 -7.6732 -7.6732 -4.3846 -4.3846 -3.3424 -3.3424 -1.5415 -1.5415 -1.4078 -1.4078 -0.6360 -0.6360 -0.5475 -0.5475 2.9028 2.9028 3.9617 3.9617 4.7818 4.7818 4.9024 4.9024 7.3034 7.3034 8.2226 8.2226 9.1148 9.1148 k = 0.4677 0.3445 0.2042 ( 3178 PWs) bands (ev): -13.1005 -13.1005 -12.8765 -12.8765 -7.6715 -7.6715 -4.3767 -4.3767 -3.3337 -3.3337 -1.5832 -1.5832 -1.4176 -1.4176 -0.6360 -0.6360 -0.5591 -0.5591 2.9120 2.9120 3.9601 3.9601 4.7560 4.7560 4.9352 4.9352 7.3467 7.3467 8.2487 8.2487 9.1288 9.1288 k = 0.4624 0.3539 0.2042 ( 3178 PWs) bands (ev): -13.0965 -13.0965 -12.8753 -12.8753 -7.6696 -7.6696 -4.3674 -4.3674 -3.3234 -3.3234 -1.6313 -1.6313 -1.4286 -1.4286 -0.6412 -0.6412 -0.5674 -0.5674 2.9228 2.9228 3.9583 3.9583 4.7257 4.7257 4.9729 4.9729 7.3964 7.3964 8.2788 8.2788 9.1454 9.1454 k = 0.4570 0.3632 0.2042 ( 3182 PWs) bands (ev): -13.0919 -13.0919 -12.8740 -12.8740 -7.6674 -7.6674 -4.3567 -4.3567 -3.3115 -3.3115 -1.6848 -1.6848 -1.4416 -1.4416 -0.6528 -0.6528 -0.5707 -0.5707 2.9351 2.9351 3.9561 3.9561 4.6915 4.6915 5.0144 5.0144 7.4518 7.4518 8.3123 8.3123 9.1648 9.1648 k = 0.4516 0.3725 0.2042 ( 3190 PWs) bands (ev): -13.0867 -13.0867 -12.8725 -12.8725 -7.6650 -7.6650 -4.3448 -4.3448 -3.2982 -3.2982 -1.7428 -1.7428 -1.4569 -1.4569 -0.6693 -0.6693 -0.5700 -0.5700 2.9489 2.9489 3.9536 3.9536 4.6536 4.6536 5.0591 5.0591 7.5121 7.5121 8.3484 8.3484 9.1870 9.1870 k = 0.4462 0.3818 0.2042 ( 3182 PWs) bands (ev): -13.0810 -13.0810 -12.8710 -12.8710 -7.6623 -7.6623 -4.3317 -4.3317 -3.2834 -3.2834 -1.8045 -1.8045 -1.4752 -1.4752 -0.6883 -0.6883 -0.5671 -0.5671 2.9642 2.9642 3.9508 3.9508 4.6124 4.6124 5.1060 5.1060 7.5765 7.5765 8.3857 8.3857 9.2121 9.2121 k = 0.4409 0.3911 0.2042 ( 3186 PWs) bands (ev): -13.0748 -13.0748 -12.8694 -12.8694 -7.6594 -7.6594 -4.3174 -4.3174 -3.2671 -3.2671 -1.8691 -1.8691 -1.4967 -1.4967 -0.7078 -0.7078 -0.5634 -0.5634 2.9808 2.9808 3.9476 3.9476 4.5683 4.5683 5.1544 5.1544 7.6440 7.6440 8.4229 8.4229 9.2400 9.2400 k = 0.4355 0.4004 0.2042 ( 3182 PWs) bands (ev): -13.0681 -13.0681 -12.8679 -12.8679 -7.6564 -7.6564 -4.3020 -4.3020 -3.2495 -3.2495 -1.9358 -1.9358 -1.5218 -1.5218 -0.7265 -0.7265 -0.5596 -0.5596 2.9988 2.9988 3.9441 3.9441 4.5217 4.5217 5.2035 5.2035 7.7135 7.7135 8.4578 8.4578 9.2689 9.2689 k = 0.4301 0.4097 0.2042 ( 3178 PWs) bands (ev): -13.0610 -13.0610 -12.8664 -12.8664 -7.6532 -7.6532 -4.2856 -4.2856 -3.2305 -3.2305 -2.0041 -2.0041 -1.5507 -1.5507 -0.7435 -0.7435 -0.5562 -0.5562 3.0181 3.0181 3.9403 3.9403 4.4728 4.4728 5.2525 5.2525 7.7841 7.7841 8.4884 8.4884 9.2984 9.2984 k = 0.4247 0.4190 0.2042 ( 3178 PWs) bands (ev): -13.0534 -13.0534 -12.8649 -12.8649 -7.6499 -7.6499 -4.2684 -4.2684 -3.2102 -3.2102 -2.0732 -2.0732 -1.5835 -1.5835 -0.7581 -0.7581 -0.5533 -0.5533 3.0388 3.0388 3.9361 3.9361 4.4221 4.4221 5.3007 5.3007 7.8546 7.8546 8.5130 8.5130 9.3382 9.3382 k = 0.4194 0.4284 0.2042 ( 3172 PWs) bands (ev): -13.0455 -13.0455 -12.8636 -12.8636 -7.6465 -7.6465 -4.2505 -4.2505 -3.1886 -3.1886 -2.1426 -2.1426 -1.6199 -1.6199 -0.7700 -0.7700 -0.5511 -0.5511 3.0607 3.0607 3.9317 3.9317 4.3699 4.3699 5.3475 5.3475 7.9240 7.9240 8.5305 8.5305 9.3872 9.3872 k = 0.4140 0.4377 0.2042 ( 3172 PWs) bands (ev): -13.0372 -13.0372 -12.8624 -12.8624 -7.6430 -7.6430 -4.2319 -4.2319 -3.1659 -3.1659 -2.2117 -2.2117 -1.6598 -1.6598 -0.7790 -0.7790 -0.5498 -0.5498 3.0838 3.0838 3.9270 3.9270 4.3166 4.3166 5.3923 5.3923 7.9911 7.9911 8.5407 8.5407 9.4355 9.4355 k = 0.4086 0.4470 0.2042 ( 3172 PWs) bands (ev): -13.0286 -13.0286 -12.8614 -12.8614 -7.6395 -7.6395 -4.2128 -4.2128 -3.1421 -3.1421 -2.2799 -2.2799 -1.7026 -1.7026 -0.7850 -0.7850 -0.5493 -0.5493 3.1081 3.1081 3.9220 3.9220 4.2626 4.2626 5.4347 5.4347 8.0552 8.0552 8.5445 8.5445 9.4859 9.4859 k = 0.4032 0.4563 0.2042 ( 3170 PWs) bands (ev): -13.0197 -13.0197 -12.8607 -12.8607 -7.6360 -7.6360 -4.1935 -4.1935 -3.1174 -3.1174 -2.3466 -2.3466 -1.7479 -1.7479 -0.7881 -0.7881 -0.5499 -0.5499 3.1335 3.1335 3.9167 3.9167 4.2081 4.2081 5.4743 5.4743 8.1153 8.1153 8.5432 8.5432 9.5395 9.5395 k = 0.3978 0.4656 0.2042 ( 3174 PWs) bands (ev): -13.0105 -13.0105 -12.8604 -12.8604 -7.6326 -7.6326 -4.1742 -4.1742 -3.0919 -3.0919 -2.4113 -2.4113 -1.7950 -1.7950 -0.7885 -0.7885 -0.5514 -0.5514 3.1601 3.1601 3.9112 3.9112 4.1537 4.1537 5.5108 5.5108 8.1708 8.1708 8.5380 8.5380 9.5957 9.5957 k = 0.3925 0.4749 0.2042 ( 3166 PWs) bands (ev): -13.0012 -13.0012 -12.8604 -12.8604 -7.6292 -7.6292 -4.1550 -4.1550 -3.0658 -3.0658 -2.4734 -2.4734 -1.8433 -1.8433 -0.7864 -0.7864 -0.5540 -0.5540 3.1878 3.1878 3.9052 3.9052 4.0998 4.0998 5.5441 5.5441 8.2212 8.2212 8.5303 8.5303 9.6539 9.6539 k = 0.3871 0.4842 0.2042 ( 3174 PWs) bands (ev): -12.9918 -12.9918 -12.8608 -12.8608 -7.6259 -7.6259 -4.1362 -4.1362 -3.0392 -3.0392 -2.5324 -2.5324 -1.8920 -1.8920 -0.7821 -0.7821 -0.5576 -0.5576 3.2165 3.2165 3.8985 3.8985 4.0470 4.0470 5.5740 5.5740 8.2663 8.2663 8.5212 8.5212 9.7131 9.7131 k = 0.3817 0.4935 0.2042 ( 3174 PWs) bands (ev): -12.9822 -12.9822 -12.8616 -12.8616 -7.6228 -7.6228 -4.1182 -4.1182 -3.0126 -3.0126 -2.5877 -2.5877 -1.9404 -1.9404 -0.7758 -0.7758 -0.5624 -0.5624 3.2462 3.2462 3.8901 3.8901 3.9966 3.9966 5.6005 5.6005 8.3061 8.3061 8.5116 8.5116 9.7721 9.7721 k = 0.3763 0.5029 0.2042 ( 3170 PWs) bands (ev): -12.9726 -12.9726 -12.8631 -12.8631 -7.6198 -7.6198 -4.1011 -4.1011 -2.9861 -2.9861 -2.6387 -2.6387 -1.9877 -1.9877 -0.7677 -0.7677 -0.5684 -0.5684 3.2768 3.2768 3.8771 3.8771 3.9520 3.9520 5.6236 5.6236 8.3405 8.3405 8.5019 8.5019 9.8295 9.8295 k = 0.3710 0.5122 0.2042 ( 3178 PWs) bands (ev): -12.9630 -12.9630 -12.8651 -12.8651 -7.6170 -7.6170 -4.0854 -4.0854 -2.9603 -2.9603 -2.6849 -2.6849 -2.0331 -2.0331 -0.7581 -0.7581 -0.5755 -0.5755 3.3083 3.3083 3.8525 3.8525 3.9204 3.9204 5.6433 5.6433 8.3697 8.3697 8.4928 8.4928 9.8838 9.8838 k = 0.3656 0.5215 0.2042 ( 3178 PWs) bands (ev): -12.9534 -12.9534 -12.8677 -12.8677 -7.6145 -7.6145 -4.0712 -4.0712 -2.9357 -2.9357 -2.7257 -2.7257 -2.0758 -2.0758 -0.7471 -0.7471 -0.5838 -0.5838 3.3406 3.3406 3.8144 3.8144 3.9041 3.9041 5.6598 5.6598 8.3941 8.3941 8.4846 8.4846 9.9336 9.9336 k = 0.3602 0.5308 0.2042 ( 3180 PWs) bands (ev): -12.9439 -12.9439 -12.8711 -12.8711 -7.6123 -7.6123 -4.0590 -4.0590 -2.9131 -2.9131 -2.7605 -2.7605 -2.1146 -2.1146 -0.7350 -0.7350 -0.5933 -0.5933 3.3736 3.3736 3.7708 3.7708 3.8956 3.8956 5.6733 5.6733 8.4139 8.4139 8.4774 8.4774 9.9776 9.9776 k = 0.3548 0.5401 0.2042 ( 3180 PWs) bands (ev): -12.9346 -12.9346 -12.8751 -12.8751 -7.6104 -7.6104 -4.0489 -4.0489 -2.8936 -2.8936 -2.7888 -2.7888 -2.1486 -2.1486 -0.7219 -0.7219 -0.6040 -0.6040 3.4070 3.4070 3.7266 3.7266 3.8902 3.8902 5.6838 5.6838 8.4295 8.4295 8.4714 8.4714 10.0145 10.0145 k = 0.3495 0.5494 0.2042 ( 3184 PWs) bands (ev): -12.9255 -12.9255 -12.8800 -12.8800 -7.6089 -7.6089 -4.0412 -4.0412 -2.8785 -2.8785 -2.8095 -2.8095 -2.1766 -2.1766 -0.7080 -0.7080 -0.6158 -0.6158 3.4406 3.4406 3.6839 3.6839 3.8864 3.8864 5.6917 5.6917 8.4412 8.4412 8.4667 8.4667 10.0435 10.0435 k = 0.3441 0.5587 0.2042 ( 3190 PWs) bands (ev): -12.9166 -12.9166 -12.8857 -12.8857 -7.6078 -7.6078 -4.0358 -4.0358 -2.8695 -2.8695 -2.8218 -2.8218 -2.1975 -2.1975 -0.6937 -0.6937 -0.6285 -0.6285 3.4735 3.4735 3.6442 3.6442 3.8838 3.8838 5.6970 5.6970 8.4492 8.4492 8.4633 8.4633 10.0642 10.0642 k = 0.3387 0.5680 0.2042 ( 3186 PWs) bands (ev): -12.9081 -12.9081 -12.8923 -12.8923 -7.6071 -7.6071 -4.0326 -4.0326 -2.8668 -2.8668 -2.8262 -2.8262 -2.2105 -2.2105 -0.6798 -0.6798 -0.6414 -0.6414 3.5028 3.5028 3.6107 3.6107 3.8822 3.8822 5.7001 5.7001 8.4536 8.4536 8.4615 8.4615 10.0764 10.0764 k = 0.3333 0.5774 0.2042 ( 3198 PWs) bands (ev): -12.9001 -12.9001 -12.8997 -12.8997 -7.6068 -7.6068 -4.0317 -4.0317 -2.8667 -2.8667 -2.8268 -2.8268 -2.2148 -2.2148 -0.6713 -0.6713 -0.6496 -0.6496 3.5174 3.5174 3.5947 3.5947 3.8817 3.8817 5.7011 5.7011 8.4547 8.4547 8.4612 8.4612 10.0804 10.0804 k = 0.3333 0.5774 0.2042 ( 3198 PWs) bands (ev): -12.9001 -12.9001 -12.8997 -12.8997 -7.6068 -7.6068 -4.0317 -4.0317 -2.8667 -2.8667 -2.8268 -2.8268 -2.2148 -2.2148 -0.6713 -0.6713 -0.6496 -0.6496 3.5174 3.5174 3.5947 3.5947 3.8817 3.8817 5.7011 5.7011 8.4547 8.4547 8.4612 8.4612 10.0804 10.0804 k = 0.3279 0.5679 0.2042 ( 3186 PWs) bands (ev): -12.9085 -12.9085 -12.8919 -12.8919 -7.6071 -7.6071 -4.0326 -4.0326 -2.8666 -2.8666 -2.8264 -2.8264 -2.2104 -2.2104 -0.6806 -0.6806 -0.6406 -0.6406 3.5032 3.5032 3.6104 3.6104 3.8823 3.8823 5.7001 5.7001 8.4542 8.4542 8.4609 8.4609 10.0765 10.0765 k = 0.3224 0.5584 0.2042 ( 3190 PWs) bands (ev): -12.9182 -12.9182 -12.8845 -12.8845 -7.6079 -7.6079 -4.0349 -4.0349 -2.8681 -2.8681 -2.8230 -2.8230 -2.1975 -2.1975 -0.6972 -0.6972 -0.6252 -0.6252 3.4764 3.4764 3.6416 3.6416 3.8841 3.8841 5.6975 5.6975 8.4531 8.4531 8.4598 8.4598 10.0655 10.0655 k = 0.3169 0.5490 0.2042 ( 3186 PWs) bands (ev): -12.9289 -12.9289 -12.8776 -12.8776 -7.6092 -7.6092 -4.0383 -4.0383 -2.8741 -2.8741 -2.8135 -2.8135 -2.1770 -2.1770 -0.7157 -0.7157 -0.6086 -0.6086 3.4484 3.4484 3.6769 3.6769 3.8873 3.8873 5.6933 5.6933 8.4507 8.4507 8.4586 8.4586 10.0482 10.0482 k = 0.3115 0.5395 0.2042 ( 3178 PWs) bands (ev): -12.9408 -12.9408 -12.8712 -12.8712 -7.6112 -7.6112 -4.0423 -4.0423 -2.8844 -2.8844 -2.7970 -2.7970 -2.1500 -2.1500 -0.7353 -0.7353 -0.5917 -0.5917 3.4222 3.4222 3.7130 3.7130 3.8922 3.8922 5.6879 5.6879 8.4463 8.4463 8.4581 8.4581 10.0255 10.0255 k = 0.3060 0.5300 0.2042 ( 3186 PWs) bands (ev): -12.9537 -12.9537 -12.8654 -12.8654 -7.6137 -7.6137 -4.0462 -4.0462 -2.8972 -2.8972 -2.7750 -2.7750 -2.1176 -2.1176 -0.7559 -0.7559 -0.5746 -0.5746 3.3984 3.3984 3.7487 3.7487 3.8993 3.8993 5.6813 5.6813 8.4404 8.4404 8.4581 8.4581 9.9986 9.9986 k = 0.3005 0.5206 0.2042 ( 3182 PWs) bands (ev): -12.9677 -12.9677 -12.8603 -12.8603 -7.6169 -7.6169 -4.0496 -4.0496 -2.9110 -2.9110 -2.7486 -2.7486 -2.0806 -2.0806 -0.7770 -0.7770 -0.5575 -0.5575 3.3775 3.3775 3.7826 3.7826 3.9097 3.9097 5.6738 5.6738 8.4336 8.4336 8.4581 8.4581 9.9682 9.9682 k = 0.2951 0.5111 0.2042 ( 3182 PWs) bands (ev): -12.9829 -12.9829 -12.8559 -12.8559 -7.6207 -7.6207 -4.0521 -4.0521 -2.9244 -2.9244 -2.7185 -2.7185 -2.0401 -2.0401 -0.7987 -0.7987 -0.5404 -0.5404 3.3598 3.3598 3.8129 3.8129 3.9249 3.9249 5.6657 5.6657 8.4261 8.4261 8.4579 8.4579 9.9352 9.9352 k = 0.2896 0.5016 0.2042 ( 3178 PWs) bands (ev): -12.9992 -12.9992 -12.8522 -12.8522 -7.6252 -7.6252 -4.0533 -4.0533 -2.9368 -2.9368 -2.6855 -2.6855 -1.9965 -1.9965 -0.8207 -0.8207 -0.5236 -0.5236 3.3452 3.3452 3.8379 3.8379 3.9464 3.9464 5.6569 5.6569 8.4184 8.4184 8.4571 8.4571 9.9002 9.9002 k = 0.2842 0.4922 0.2042 ( 3180 PWs) bands (ev): -13.0166 -13.0166 -12.8492 -12.8492 -7.6303 -7.6303 -4.0529 -4.0529 -2.9474 -2.9474 -2.6502 -2.6502 -1.9505 -1.9505 -0.8427 -0.8427 -0.5070 -0.5070 3.3340 3.3340 3.8570 3.8570 3.9746 3.9746 5.6479 5.6479 8.4106 8.4106 8.4558 8.4558 9.8639 9.8639 k = 0.2787 0.4827 0.2042 ( 3180 PWs) bands (ev): -13.0351 -13.0351 -12.8470 -12.8470 -7.6361 -7.6361 -4.0505 -4.0505 -2.9557 -2.9557 -2.6131 -2.6131 -1.9025 -1.9025 -0.8646 -0.8646 -0.4906 -0.4906 3.3261 3.3261 3.8714 3.8714 4.0081 4.0081 5.6386 5.6386 8.4032 8.4032 8.4536 8.4536 9.8266 9.8266 k = 0.2732 0.4732 0.2042 ( 3176 PWs) bands (ev): -13.0547 -13.0547 -12.8457 -12.8457 -7.6426 -7.6426 -4.0460 -4.0460 -2.9613 -2.9613 -2.5745 -2.5745 -1.8528 -1.8528 -0.8861 -0.8861 -0.4747 -0.4747 3.3216 3.3216 3.8829 3.8829 4.0451 4.0451 5.6293 5.6293 8.3962 8.3962 8.4506 8.4506 9.7887 9.7887 k = 0.2678 0.4638 0.2042 ( 3168 PWs) bands (ev): -13.0753 -13.0753 -12.8451 -12.8451 -7.6497 -7.6497 -4.0392 -4.0392 -2.9641 -2.9641 -2.5350 -2.5350 -1.8017 -1.8017 -0.9069 -0.9069 -0.4591 -0.4591 3.3205 3.3205 3.8926 3.8926 4.0841 4.0841 5.6202 5.6202 8.3900 8.3900 8.4467 8.4467 9.7505 9.7505 k = 0.2623 0.4543 0.2042 ( 3164 PWs) bands (ev): -13.0970 -13.0970 -12.8454 -12.8454 -7.6575 -7.6575 -4.0301 -4.0301 -2.9636 -2.9636 -2.4950 -2.4950 -1.7495 -1.7495 -0.9268 -0.9268 -0.4440 -0.4440 3.3229 3.3229 3.9012 3.9012 4.1244 4.1244 5.6114 5.6114 8.3848 8.3848 8.4418 8.4418 9.7120 9.7120 k = 0.2568 0.4448 0.2042 ( 3160 PWs) bands (ev): -13.1196 -13.1196 -12.8465 -12.8465 -7.6660 -7.6660 -4.0185 -4.0185 -2.9599 -2.9599 -2.4548 -2.4548 -1.6965 -1.6965 -0.9454 -0.9454 -0.4294 -0.4294 3.3287 3.3287 3.9089 3.9089 4.1654 4.1654 5.6031 5.6031 8.3807 8.3807 8.4359 8.4359 9.6732 9.6732 k = 0.2514 0.4354 0.2042 ( 3152 PWs) bands (ev): -13.1432 -13.1432 -12.8485 -12.8485 -7.6751 -7.6751 -4.0044 -4.0044 -2.9526 -2.9526 -2.4149 -2.4149 -1.6427 -1.6427 -0.9624 -0.9624 -0.4153 -0.4153 3.3380 3.3380 3.9159 3.9159 4.2068 4.2068 5.5953 5.5953 8.3779 8.3779 8.4291 8.4291 9.6340 9.6340 k = 0.2459 0.4259 0.2042 ( 3152 PWs) bands (ev): -13.1677 -13.1677 -12.8513 -12.8513 -7.6848 -7.6848 -3.9880 -3.9880 -2.9418 -2.9418 -2.3754 -2.3754 -1.5883 -1.5883 -0.9775 -0.9775 -0.4018 -0.4018 3.3506 3.3506 3.9221 3.9221 4.2485 4.2485 5.5884 5.5884 8.3765 8.3765 8.4213 8.4213 9.5939 9.5939 k = 0.2404 0.4164 0.2042 ( 3156 PWs) bands (ev): -13.1930 -13.1930 -12.8549 -12.8549 -7.6951 -7.6951 -3.9692 -3.9692 -2.9274 -2.9274 -2.3367 -2.3367 -1.5336 -1.5336 -0.9903 -0.9903 -0.3889 -0.3889 3.3665 3.3665 3.9276 3.9276 4.2903 4.2903 5.5824 5.5824 8.3767 8.3767 8.4127 8.4127 9.5525 9.5525 k = 0.2350 0.4070 0.2042 ( 3156 PWs) bands (ev): -13.2191 -13.2191 -12.8594 -12.8594 -7.7060 -7.7060 -3.9482 -3.9482 -2.9092 -2.9092 -2.2991 -2.2991 -1.4786 -1.4786 -1.0006 -1.0006 -0.3765 -0.3765 3.3858 3.3858 3.9321 3.9321 4.3320 4.3320 5.5774 5.5774 8.3784 8.3784 8.4035 8.4035 9.5093 9.5093 k = 0.2295 0.3975 0.2042 ( 3160 PWs) bands (ev): -13.2459 -13.2459 -12.8647 -12.8647 -7.7175 -7.7175 -3.9252 -3.9252 -2.8873 -2.8873 -2.2628 -2.2628 -1.4235 -1.4235 -1.0080 -1.0080 -0.3649 -0.3649 3.4083 3.4083 3.9356 3.9356 4.3737 4.3737 5.5736 5.5736 8.3812 8.3812 8.3943 8.3943 9.4635 9.4635 k = 0.2240 0.3881 0.2042 ( 3166 PWs) bands (ev): -13.2734 -13.2734 -12.8707 -12.8707 -7.7295 -7.7295 -3.9004 -3.9004 -2.8617 -2.8617 -2.2279 -2.2279 -1.3685 -1.3685 -1.0123 -1.0123 -0.3539 -0.3539 3.4340 3.4340 3.9380 3.9380 4.4151 4.4151 5.5710 5.5710 8.3794 8.3794 8.3909 8.3909 9.4145 9.4145 k = 0.2186 0.3786 0.2042 ( 3170 PWs) bands (ev): -13.3014 -13.3014 -12.8776 -12.8776 -7.7420 -7.7420 -3.8740 -3.8740 -2.8324 -2.8324 -2.1944 -2.1944 -1.3136 -1.3136 -1.0133 -1.0133 -0.3435 -0.3435 3.4628 3.4628 3.9391 3.9391 4.4563 4.4563 5.5698 5.5698 8.3694 8.3694 8.3969 8.3969 9.3619 9.3619 k = 0.2131 0.3691 0.2042 ( 3170 PWs) bands (ev): -13.3299 -13.3299 -12.8851 -12.8851 -7.7550 -7.7550 -3.8462 -3.8462 -2.7993 -2.7993 -2.1624 -2.1624 -1.2590 -1.2590 -1.0108 -1.0108 -0.3339 -0.3339 3.4947 3.4947 3.9390 3.9390 4.4972 4.4972 5.5699 5.5699 8.3580 8.3580 8.4058 8.4058 9.3054 9.3054 k = 0.2077 0.3597 0.2042 ( 3174 PWs) bands (ev): -13.3589 -13.3589 -12.8934 -12.8934 -7.7684 -7.7684 -3.8175 -3.8175 -2.7626 -2.7626 -2.1316 -2.1316 -1.2047 -1.2047 -1.0047 -1.0047 -0.3249 -0.3249 3.5294 3.5294 3.9375 3.9375 4.5378 4.5378 5.5715 5.5715 8.3460 8.3460 8.4165 8.4165 9.2453 9.2453 k = 0.2022 0.3502 0.2042 ( 3170 PWs) bands (ev): -13.3883 -13.3883 -12.9023 -12.9023 -7.7822 -7.7822 -3.7880 -3.7880 -2.7223 -2.7223 -2.1019 -2.1019 -1.1510 -1.1510 -0.9951 -0.9951 -0.3166 -0.3166 3.5669 3.5669 3.9346 3.9346 4.5779 4.5779 5.5746 5.5746 8.3337 8.3337 8.4288 8.4288 9.1820 9.1820 k = 0.1967 0.3407 0.2042 ( 3166 PWs) bands (ev): -13.4179 -13.4179 -12.9118 -12.9118 -7.7963 -7.7963 -3.7583 -3.7583 -2.6784 -2.6784 -2.0729 -2.0729 -1.0980 -1.0980 -0.9820 -0.9820 -0.3089 -0.3089 3.6071 3.6071 3.9302 3.9302 4.6176 4.6176 5.5790 5.5790 8.3213 8.3213 8.4423 8.4423 9.1165 9.1165 k = 0.1913 0.3313 0.2042 ( 3168 PWs) bands (ev): -13.4477 -13.4477 -12.9219 -12.9219 -7.8108 -7.8108 -3.7287 -3.7287 -2.6310 -2.6310 -2.0441 -2.0441 -1.0460 -1.0460 -0.9655 -0.9655 -0.3020 -0.3020 3.6497 3.6497 3.9245 3.9245 4.6567 4.6567 5.5849 5.5849 8.3088 8.3088 8.4562 8.4562 9.0499 9.0499 k = 0.1858 0.3218 0.2042 ( 3168 PWs) bands (ev): -13.4777 -13.4777 -12.9325 -12.9325 -7.8255 -7.8255 -3.6996 -3.6996 -2.5803 -2.5803 -2.0150 -2.0150 -0.9953 -0.9953 -0.9455 -0.9455 -0.2956 -0.2956 3.6944 3.6944 3.9176 3.9176 4.6953 4.6953 5.5920 5.5920 8.2965 8.2965 8.4695 8.4695 8.9838 8.9838 k = 0.1803 0.3123 0.2042 ( 3172 PWs) bands (ev): -13.5077 -13.5077 -12.9436 -12.9436 -7.8405 -7.8405 -3.6714 -3.6714 -2.5263 -2.5263 -1.9850 -1.9850 -0.9478 -0.9478 -0.9206 -0.9206 -0.2899 -0.2899 3.7405 3.7405 3.9101 3.9101 4.7332 4.7332 5.6004 5.6004 8.2843 8.2843 8.4802 8.4802 8.9205 8.9205 k = 0.1749 0.3029 0.2042 ( 3174 PWs) bands (ev): -13.5376 -13.5376 -12.9551 -12.9551 -7.8557 -7.8557 -3.6445 -3.6445 -2.4692 -2.4692 -1.9535 -1.9535 -0.9100 -0.9100 -0.8847 -0.8847 -0.2848 -0.2848 3.7865 3.7865 3.9035 3.9035 4.7705 4.7705 5.6097 5.6097 8.2725 8.2725 8.4852 8.4852 8.8636 8.8636 k = 0.1694 0.2934 0.2042 ( 3182 PWs) bands (ev): -13.5675 -13.5675 -12.9670 -12.9670 -7.8710 -7.8710 -3.6193 -3.6193 -2.4090 -2.4090 -1.9200 -1.9200 -0.8807 -0.8807 -0.8396 -0.8396 -0.2803 -0.2803 3.8257 3.8257 3.9042 3.9042 4.8070 4.8070 5.6200 5.6200 8.2611 8.2611 8.4793 8.4793 8.8184 8.8184 k = 0.1639 0.2839 0.2042 ( 3182 PWs) bands (ev): -13.5972 -13.5972 -12.9793 -12.9793 -7.8863 -7.8863 -3.5962 -3.5962 -2.3459 -2.3459 -1.8839 -1.8839 -0.8524 -0.8524 -0.7933 -0.7933 -0.2763 -0.2763 3.8415 3.8415 3.9288 3.9288 4.8428 4.8428 5.6309 5.6309 8.2504 8.2504 8.4569 8.4569 8.7905 8.7905 k = 0.1585 0.2745 0.2042 ( 3170 PWs) bands (ev): -13.6267 -13.6267 -12.9917 -12.9917 -7.9018 -7.9018 -3.5753 -3.5753 -2.2801 -2.2801 -1.8448 -1.8448 -0.8236 -0.8236 -0.7476 -0.7476 -0.2728 -0.2728 3.8357 3.8357 3.9754 3.9754 4.8777 4.8777 5.6423 5.6423 8.2405 8.2405 8.4161 8.4161 8.7817 8.7817 k = 0.1530 0.2650 0.2042 ( 3170 PWs) bands (ev): -13.6558 -13.6558 -13.0044 -13.0044 -7.9172 -7.9172 -3.5569 -3.5569 -2.2116 -2.2116 -1.8023 -1.8023 -0.7942 -0.7942 -0.7030 -0.7030 -0.2697 -0.2697 3.8222 3.8222 4.0300 4.0300 4.9117 4.9117 5.6539 5.6539 8.2315 8.2315 8.3601 8.3601 8.7885 8.7885 k = 0.1475 0.2555 0.2042 ( 3170 PWs) bands (ev): -13.6846 -13.6846 -13.0172 -13.0172 -7.9326 -7.9326 -3.5412 -3.5412 -2.1408 -2.1408 -1.7562 -1.7562 -0.7643 -0.7643 -0.6599 -0.6599 -0.2670 -0.2670 3.8053 3.8053 4.0882 4.0882 4.9447 4.9447 5.6654 5.6654 8.2235 8.2235 8.2943 8.2943 8.8055 8.8055 k = 0.1421 0.2461 0.2042 ( 3170 PWs) bands (ev): -13.7129 -13.7129 -13.0302 -13.0302 -7.9478 -7.9478 -3.5282 -3.5282 -2.0678 -2.0678 -1.7063 -1.7063 -0.7343 -0.7343 -0.6184 -0.6184 -0.2645 -0.2645 3.7863 3.7863 4.1485 4.1485 4.9767 4.9767 5.6766 5.6766 8.2116 8.2116 8.2273 8.2273 8.8282 8.8282 k = 0.1366 0.2366 0.2042 ( 3162 PWs) bands (ev): -13.7406 -13.7406 -13.0431 -13.0431 -7.9630 -7.9630 -3.5179 -3.5179 -1.9928 -1.9928 -1.6525 -1.6525 -0.7044 -0.7044 -0.5786 -0.5786 -0.2623 -0.2623 3.7657 3.7657 4.2103 4.2103 5.0077 5.0077 5.6870 5.6870 8.1433 8.1433 8.2145 8.2145 8.8538 8.8538 k = 0.1311 0.2272 0.2042 ( 3154 PWs) bands (ev): -13.7678 -13.7678 -13.0561 -13.0561 -7.9779 -7.9779 -3.5102 -3.5102 -1.9160 -1.9160 -1.5951 -1.5951 -0.6746 -0.6746 -0.5407 -0.5407 -0.2601 -0.2601 3.7438 3.7438 4.2733 4.2733 5.0376 5.0376 5.6965 5.6965 8.0642 8.0642 8.2116 8.2116 8.8800 8.8800 k = 0.1257 0.2177 0.2042 ( 3154 PWs) bands (ev): -13.7943 -13.7943 -13.0690 -13.0690 -7.9926 -7.9926 -3.5049 -3.5049 -1.8376 -1.8376 -1.5341 -1.5341 -0.6454 -0.6454 -0.5048 -0.5048 -0.2578 -0.2578 3.7206 3.7206 4.3371 4.3371 5.0663 5.0663 5.7046 5.7046 7.9829 7.9829 8.2112 8.2112 8.9050 8.9050 k = 0.1202 0.2082 0.2042 ( 3154 PWs) bands (ev): -13.8202 -13.8202 -13.0817 -13.0817 -8.0071 -8.0071 -3.5020 -3.5020 -1.7580 -1.7580 -1.4698 -1.4698 -0.6167 -0.6167 -0.4713 -0.4713 -0.2551 -0.2551 3.6963 3.6963 4.4015 4.4015 5.0938 5.0938 5.7112 5.7112 7.8999 7.8999 8.2134 8.2134 8.9274 8.9274 k = 0.1148 0.1988 0.2042 ( 3150 PWs) bands (ev): -13.8452 -13.8452 -13.0943 -13.0943 -8.0212 -8.0212 -3.5010 -3.5010 -1.6773 -1.6773 -1.4027 -1.4027 -0.5887 -0.5887 -0.4404 -0.4404 -0.2519 -0.2519 3.6710 3.6710 4.4663 4.4663 5.1201 5.1201 5.7159 5.7159 7.8156 7.8156 8.2183 8.2183 8.9458 8.9458 k = 0.1093 0.1893 0.2042 ( 3150 PWs) bands (ev): -13.8695 -13.8695 -13.1066 -13.1066 -8.0350 -8.0350 -3.5019 -3.5019 -1.5958 -1.5958 -1.3330 -1.3330 -0.5615 -0.5615 -0.4124 -0.4124 -0.2476 -0.2476 3.6448 3.6448 4.5310 4.5310 5.1452 5.1452 5.7185 5.7185 7.7304 7.7304 8.2260 8.2260 8.9588 8.9588 k = 0.1038 0.1798 0.2042 ( 3142 PWs) bands (ev): -13.8929 -13.8929 -13.1187 -13.1187 -8.0483 -8.0483 -3.5044 -3.5044 -1.5140 -1.5140 -1.2613 -1.2613 -0.5351 -0.5351 -0.3880 -0.3880 -0.2418 -0.2418 3.6177 3.6177 4.5955 4.5955 5.1691 5.1691 5.7188 5.7188 7.6445 7.6445 8.2369 8.2369 8.9658 8.9658 k = 0.0984 0.1704 0.2042 ( 3148 PWs) bands (ev): -13.9153 -13.9153 -13.1305 -13.1305 -8.0613 -8.0613 -3.5082 -3.5082 -1.4320 -1.4320 -1.1880 -1.1880 -0.5098 -0.5098 -0.3674 -0.3674 -0.2341 -0.2341 3.5899 3.5899 4.6595 4.6595 5.1916 5.1916 5.7167 5.7167 7.5582 7.5582 8.2509 8.2509 8.9662 8.9662 k = 0.0929 0.1609 0.2042 ( 3136 PWs) bands (ev): -13.9369 -13.9369 -13.1418 -13.1418 -8.0737 -8.0737 -3.5131 -3.5131 -1.3503 -1.3503 -1.1138 -1.1138 -0.4853 -0.4853 -0.3509 -0.3509 -0.2240 -0.2240 3.5615 3.5615 4.7226 4.7226 5.2130 5.2130 5.7121 5.7121 7.4717 7.4717 8.2679 8.2679 8.9601 8.9601 k = 0.0874 0.1514 0.2042 ( 3138 PWs) bands (ev): -13.9574 -13.9574 -13.1528 -13.1528 -8.0856 -8.0856 -3.5188 -3.5188 -1.2691 -1.2691 -1.0393 -1.0393 -0.4619 -0.4619 -0.3385 -0.3385 -0.2118 -0.2118 3.5326 3.5326 4.7845 4.7845 5.2331 5.2331 5.7052 5.7052 7.3855 7.3855 8.2881 8.2881 8.9481 8.9481 k = 0.0820 0.1420 0.2042 ( 3138 PWs) bands (ev): -13.9768 -13.9768 -13.1633 -13.1633 -8.0970 -8.0970 -3.5251 -3.5251 -1.1890 -1.1890 -0.9651 -0.9651 -0.4396 -0.4396 -0.3292 -0.3292 -0.1981 -0.1981 3.5032 3.5032 4.8448 4.8448 5.2519 5.2519 5.6959 5.6959 7.3000 7.3000 8.3111 8.3111 8.9310 8.9310 k = 0.0765 0.1325 0.2042 ( 3142 PWs) bands (ev): -13.9952 -13.9952 -13.1733 -13.1733 -8.1078 -8.1078 -3.5319 -3.5319 -1.1103 -1.1103 -0.8921 -0.8921 -0.4183 -0.4183 -0.3223 -0.3223 -0.1835 -0.1835 3.4736 3.4736 4.9033 4.9033 5.2696 5.2696 5.6846 5.6846 7.2156 7.2156 8.3367 8.3367 8.9100 8.9100 k = 0.0710 0.1230 0.2042 ( 3134 PWs) bands (ev): -14.0125 -14.0125 -13.1828 -13.1828 -8.1180 -8.1180 -3.5389 -3.5389 -1.0334 -1.0334 -0.8209 -0.8209 -0.3983 -0.3983 -0.3164 -0.3164 -0.1689 -0.1689 3.4440 3.4440 4.9596 4.9596 5.2862 5.2862 5.6716 5.6716 7.1329 7.1329 8.3645 8.3645 8.8862 8.8862 k = 0.0656 0.1136 0.2042 ( 3138 PWs) bands (ev): -14.0286 -14.0286 -13.1918 -13.1918 -8.1276 -8.1276 -3.5460 -3.5460 -0.9588 -0.9588 -0.7527 -0.7527 -0.3802 -0.3802 -0.3102 -0.3102 -0.1548 -0.1548 3.4144 3.4144 5.0132 5.0132 5.3016 5.3016 5.6570 5.6570 7.0524 7.0524 8.3941 8.3941 8.8607 8.8607 k = 0.0601 0.1041 0.2042 ( 3130 PWs) bands (ev): -14.0435 -14.0435 -13.2001 -13.2001 -8.1365 -8.1365 -3.5530 -3.5530 -0.8870 -0.8870 -0.6883 -0.6883 -0.3648 -0.3648 -0.3020 -0.3020 -0.1416 -0.1416 3.3852 3.3852 5.0638 5.0638 5.3160 5.3160 5.6414 5.6414 6.9749 6.9749 8.4250 8.4250 8.8346 8.8346 k = 0.0546 0.0946 0.2042 ( 3126 PWs) bands (ev): -14.0573 -14.0573 -13.2078 -13.2078 -8.1447 -8.1447 -3.5599 -3.5599 -0.8184 -0.8184 -0.6288 -0.6288 -0.3534 -0.3534 -0.2899 -0.2899 -0.1297 -0.1297 3.3566 3.3566 5.1109 5.1109 5.3295 5.3295 5.6252 5.6252 6.9009 6.9009 8.4565 8.4565 8.8086 8.8086 k = 0.0492 0.0852 0.2042 ( 3136 PWs) bands (ev): -14.0698 -14.0698 -13.2149 -13.2149 -8.1521 -8.1521 -3.5664 -3.5664 -0.7535 -0.7535 -0.5755 -0.5755 -0.3464 -0.3464 -0.2729 -0.2729 -0.1191 -0.1191 3.3290 3.3290 5.1541 5.1541 5.3423 5.3423 5.6089 5.6089 6.8312 6.8312 8.4880 8.4880 8.7835 8.7835 k = 0.0437 0.0757 0.2042 ( 3140 PWs) bands (ev): -14.0810 -14.0810 -13.2213 -13.2213 -8.1589 -8.1589 -3.5724 -3.5724 -0.6930 -0.6930 -0.5290 -0.5290 -0.3427 -0.3427 -0.2518 -0.2518 -0.1099 -0.1099 3.3027 3.3027 5.1928 5.1928 5.3544 5.3544 5.5928 5.5928 6.7665 6.7665 8.5188 8.5188 8.7600 8.7600 k = 0.0383 0.0663 0.2042 ( 3136 PWs) bands (ev): -14.0910 -14.0910 -13.2269 -13.2269 -8.1649 -8.1649 -3.5780 -3.5780 -0.6373 -0.6373 -0.4900 -0.4900 -0.3411 -0.3411 -0.2282 -0.2282 -0.1018 -0.1018 3.2781 3.2781 5.2267 5.2267 5.3661 5.3661 5.5775 5.5775 6.7075 6.7075 8.5481 8.5481 8.7384 8.7384 k = 0.0328 0.0568 0.2042 ( 3142 PWs) bands (ev): -14.0997 -14.0997 -13.2319 -13.2319 -8.1701 -8.1701 -3.5830 -3.5830 -0.5870 -0.5870 -0.4581 -0.4581 -0.3409 -0.3409 -0.2039 -0.2039 -0.0947 -0.0947 3.2556 3.2556 5.2553 5.2553 5.3776 5.3776 5.5635 5.5635 6.6547 6.6547 8.5752 8.5752 8.7193 8.7193 k = 0.0273 0.0473 0.2042 ( 3146 PWs) bands (ev): -14.1070 -14.1070 -13.2361 -13.2361 -8.1746 -8.1746 -3.5873 -3.5873 -0.5428 -0.5428 -0.4326 -0.4326 -0.3415 -0.3415 -0.1812 -0.1812 -0.0880 -0.0880 3.2357 3.2357 5.2784 5.2784 5.3887 5.3887 5.5509 5.5509 6.6089 6.6089 8.5993 8.5993 8.7030 8.7030 k = 0.0219 0.0379 0.2042 ( 3142 PWs) bands (ev): -14.1131 -14.1131 -13.2396 -13.2396 -8.1783 -8.1783 -3.5909 -3.5909 -0.5054 -0.5054 -0.4126 -0.4126 -0.3428 -0.3428 -0.1620 -0.1620 -0.0812 -0.0812 3.2186 3.2186 5.2960 5.2960 5.3993 5.3993 5.5403 5.5403 6.5706 6.5706 8.6196 8.6196 8.6898 8.6898 k = 0.0164 0.0284 0.2042 ( 3142 PWs) bands (ev): -14.1178 -14.1178 -13.2423 -13.2423 -8.1811 -8.1811 -3.5938 -3.5938 -0.4754 -0.4754 -0.3970 -0.3970 -0.3446 -0.3446 -0.1480 -0.1480 -0.0739 -0.0739 3.2049 3.2049 5.3086 5.3086 5.4087 5.4087 5.5319 5.5319 6.5403 6.5403 8.6350 8.6350 8.6804 8.6804 k = 0.0109 0.0189 0.2042 ( 3146 PWs) bands (ev): -14.1212 -14.1212 -13.2443 -13.2443 -8.1832 -8.1832 -3.5958 -3.5958 -0.4536 -0.4536 -0.3852 -0.3852 -0.3468 -0.3468 -0.1394 -0.1394 -0.0670 -0.0670 3.1949 3.1949 5.3170 5.3170 5.4160 5.4160 5.5258 5.5258 6.5184 6.5184 8.6445 8.6445 8.6756 8.6756 k = 0.0055 0.0095 0.2042 ( 3146 PWs) bands (ev): -14.1232 -14.1232 -13.2455 -13.2455 -8.1844 -8.1844 -3.5971 -3.5971 -0.4404 -0.4404 -0.3774 -0.3774 -0.3490 -0.3490 -0.1350 -0.1350 -0.0620 -0.0620 3.1888 3.1888 5.3218 5.3218 5.4208 5.4208 5.5220 5.5220 6.5051 6.5051 8.6481 8.6481 8.6749 8.6749 k = 0.0000 0.0000 0.2042 ( 3142 PWs) bands (ev): -14.1239 -14.1239 -13.2459 -13.2459 -8.1848 -8.1848 -3.5975 -3.5975 -0.4360 -0.4360 -0.3744 -0.3744 -0.3500 -0.3500 -0.1336 -0.1336 -0.0601 -0.0601 3.1867 3.1867 5.3233 5.3233 5.4224 5.4224 5.5208 5.5208 6.5006 6.5006 8.6488 8.6488 8.6752 8.6752 k = 0.5000 0.2887 0.2042 ( 3168 PWs) bands (ev): -13.1118 -13.1118 -12.8802 -12.8802 -7.6771 -7.6771 -4.4029 -4.4029 -3.3624 -3.3624 -1.4511 -1.4511 -1.3754 -1.3754 -0.6483 -0.6483 -0.5088 -0.5088 2.8815 2.8815 3.9649 3.9649 4.8132 4.8132 4.8521 4.8521 7.2006 7.2006 8.1617 8.1617 9.0832 9.0832 k = 0.5000 0.2887 0.1934 ( 3168 PWs) bands (ev): -13.1118 -13.1118 -12.8802 -12.8802 -7.6770 -7.6770 -4.4028 -4.4028 -3.3626 -3.3626 -1.4512 -1.4512 -1.3756 -1.3756 -0.6478 -0.6478 -0.5087 -0.5087 2.8820 2.8820 3.9645 3.9645 4.8122 4.8122 4.8518 4.8518 7.2022 7.2022 8.1600 8.1600 9.0844 9.0844 k = 0.5000 0.2887 0.1827 ( 3176 PWs) bands (ev): -13.1118 -13.1118 -12.8802 -12.8802 -7.6770 -7.6770 -4.4026 -4.4026 -3.3633 -3.3633 -1.4515 -1.4515 -1.3761 -1.3761 -0.6464 -0.6464 -0.5085 -0.5085 2.8837 2.8837 3.9631 3.9631 4.8095 4.8095 4.8511 4.8511 7.2069 7.2069 8.1549 8.1549 9.0880 9.0880 k = 0.5000 0.2887 0.1719 ( 3176 PWs) bands (ev): -13.1118 -13.1118 -12.8802 -12.8802 -7.6770 -7.6770 -4.4021 -4.4021 -3.3645 -3.3645 -1.4519 -1.4519 -1.3769 -1.3769 -0.6440 -0.6440 -0.5081 -0.5081 2.8864 2.8864 3.9611 3.9611 4.8048 4.8048 4.8499 4.8499 7.2146 7.2146 8.1466 8.1466 9.0938 9.0938 k = 0.5000 0.2887 0.1612 ( 3168 PWs) bands (ev): -13.1118 -13.1118 -12.8802 -12.8802 -7.6769 -7.6769 -4.4016 -4.4016 -3.3661 -3.3661 -1.4525 -1.4525 -1.3779 -1.3779 -0.6407 -0.6407 -0.5076 -0.5076 2.8900 2.8900 3.9584 3.9584 4.7981 4.7981 4.8485 4.8485 7.2251 7.2251 8.1355 8.1355 9.1017 9.1017 k = 0.5000 0.2887 0.1504 ( 3172 PWs) bands (ev): -13.1118 -13.1118 -12.8802 -12.8802 -7.6768 -7.6768 -4.4008 -4.4008 -3.3681 -3.3681 -1.4533 -1.4533 -1.3792 -1.3792 -0.6368 -0.6368 -0.5069 -0.5069 2.8944 2.8944 3.9552 3.9552 4.7895 4.7895 4.8470 4.8470 7.2381 7.2381 8.1219 8.1219 9.1112 9.1112 k = 0.5000 0.2887 0.1397 ( 3176 PWs) bands (ev): -13.1118 -13.1118 -12.8802 -12.8802 -7.6767 -7.6767 -4.4000 -4.4000 -3.3704 -3.3704 -1.4542 -1.4542 -1.3806 -1.3806 -0.6322 -0.6322 -0.5060 -0.5060 2.8994 2.8994 3.9519 3.9519 4.7791 4.7791 4.8455 4.8455 7.2532 7.2532 8.1063 8.1063 9.1222 9.1222 k = 0.5000 0.2887 0.1290 ( 3172 PWs) bands (ev): -13.1118 -13.1118 -12.8802 -12.8802 -7.6766 -7.6766 -4.3990 -4.3990 -3.3729 -3.3729 -1.4553 -1.4553 -1.3822 -1.3822 -0.6271 -0.6271 -0.5051 -0.5051 2.9049 2.9049 3.9486 3.9486 4.7670 4.7670 4.8440 4.8440 7.2701 7.2701 8.0893 8.0893 9.1342 9.1342 k = 0.5000 0.2887 0.1182 ( 3170 PWs) bands (ev): -13.1118 -13.1118 -12.8802 -12.8802 -7.6765 -7.6765 -4.3980 -4.3980 -3.3757 -3.3757 -1.4565 -1.4565 -1.3838 -1.3838 -0.6217 -0.6217 -0.5039 -0.5039 2.9107 2.9107 3.9455 3.9455 4.7536 4.7536 4.8425 4.8425 7.2882 7.2882 8.0713 8.0713 9.1470 9.1470 k = 0.5000 0.2887 0.1075 ( 3162 PWs) bands (ev): -13.1118 -13.1118 -12.8802 -12.8802 -7.6763 -7.6763 -4.3969 -4.3969 -3.3785 -3.3785 -1.4577 -1.4577 -1.3854 -1.3854 -0.6162 -0.6162 -0.5027 -0.5027 2.9166 2.9166 3.9429 3.9429 4.7391 4.7391 4.8411 4.8411 7.3071 7.3071 8.0529 8.0529 9.1601 9.1601 k = 0.5000 0.2887 0.0967 ( 3168 PWs) bands (ev): -13.1118 -13.1118 -12.8802 -12.8802 -7.6762 -7.6762 -4.3958 -4.3958 -3.3814 -3.3814 -1.4590 -1.4590 -1.3870 -1.3870 -0.6107 -0.6107 -0.5013 -0.5013 2.9223 2.9223 3.9409 3.9409 4.7239 4.7239 4.8397 4.8397 7.3262 7.3262 8.0346 8.0346 9.1732 9.1732 k = 0.5000 0.2887 0.0860 ( 3172 PWs) bands (ev): -13.1118 -13.1118 -12.8803 -12.8803 -7.6761 -7.6761 -4.3947 -4.3947 -3.3843 -3.3843 -1.4604 -1.4604 -1.3886 -1.3886 -0.6053 -0.6053 -0.4998 -0.4998 2.9278 2.9278 3.9396 3.9396 4.7085 4.7085 4.8385 4.8385 7.3451 7.3451 8.0168 8.0168 9.1860 9.1860 k = 0.5000 0.2887 0.0752 ( 3172 PWs) bands (ev): -13.1118 -13.1118 -12.8803 -12.8803 -7.6760 -7.6760 -4.3937 -4.3937 -3.3870 -3.3870 -1.4617 -1.4617 -1.3900 -1.3900 -0.6003 -0.6003 -0.4983 -0.4983 2.9328 2.9328 3.9391 3.9391 4.6932 4.6932 4.8373 4.8373 7.3633 7.3633 7.9999 7.9999 9.1982 9.1982 k = 0.5000 0.2887 0.0645 ( 3170 PWs) bands (ev): -13.1118 -13.1118 -12.8803 -12.8803 -7.6758 -7.6758 -4.3927 -4.3927 -3.3896 -3.3896 -1.4630 -1.4630 -1.3912 -1.3912 -0.5958 -0.5958 -0.4968 -0.4968 2.9374 2.9374 3.9392 3.9392 4.6785 4.6785 4.8362 4.8362 7.3802 7.3802 7.9844 7.9844 9.2094 9.2094 k = 0.5000 0.2887 0.0537 ( 3168 PWs) bands (ev): -13.1118 -13.1118 -12.8803 -12.8803 -7.6757 -7.6757 -4.3918 -4.3918 -3.3919 -3.3919 -1.4641 -1.4641 -1.3923 -1.3923 -0.5918 -0.5918 -0.4954 -0.4954 2.9413 2.9413 3.9399 3.9399 4.6650 4.6650 4.8353 4.8353 7.3955 7.3955 7.9706 7.9706 9.2195 9.2195 k = 0.5000 0.2887 0.0430 ( 3164 PWs) bands (ev): -13.1118 -13.1118 -12.8803 -12.8803 -7.6756 -7.6756 -4.3911 -4.3911 -3.3938 -3.3938 -1.4651 -1.4651 -1.3933 -1.3933 -0.5885 -0.5885 -0.4940 -0.4940 2.9445 2.9445 3.9409 3.9409 4.6530 4.6530 4.8345 4.8345 7.4086 7.4086 7.9588 7.9588 9.2280 9.2280 k = 0.5000 0.2887 0.0322 ( 3164 PWs) bands (ev): -13.1118 -13.1118 -12.8803 -12.8803 -7.6756 -7.6756 -4.3905 -4.3905 -3.3954 -3.3954 -1.4659 -1.4659 -1.3940 -1.3940 -0.5859 -0.5859 -0.4929 -0.4929 2.9470 2.9470 3.9421 3.9421 4.6432 4.6432 4.8339 4.8339 7.4193 7.4193 7.9494 7.9494 9.2349 9.2349 k = 0.5000 0.2887 0.0215 ( 3152 PWs) bands (ev): -13.1118 -13.1118 -12.8803 -12.8803 -7.6755 -7.6755 -4.3900 -4.3900 -3.3966 -3.3966 -1.4665 -1.4665 -1.3945 -1.3945 -0.5840 -0.5840 -0.4921 -0.4921 2.9488 2.9488 3.9432 3.9432 4.6358 4.6358 4.8334 4.8334 7.4272 7.4272 7.9425 7.9425 9.2400 9.2400 k = 0.5000 0.2887 0.0107 ( 3140 PWs) bands (ev): -13.1118 -13.1118 -12.8803 -12.8803 -7.6755 -7.6755 -4.3897 -4.3897 -3.3973 -3.3973 -1.4669 -1.4669 -1.3948 -1.3948 -0.5828 -0.5828 -0.4915 -0.4915 2.9499 2.9499 3.9439 3.9439 4.6312 4.6312 4.8331 4.8331 7.4320 7.4320 7.9382 7.9382 9.2431 9.2431 k = 0.5000 0.2887-0.0000 ( 3136 PWs) bands (ev): -13.1118 -13.1118 -12.8803 -12.8803 -7.6755 -7.6755 -4.3896 -4.3896 -3.3975 -3.3975 -1.4671 -1.4671 -1.3949 -1.3949 -0.5824 -0.5824 -0.4913 -0.4913 2.9502 2.9502 3.9442 3.9442 4.6297 4.6297 4.8330 4.8330 7.4336 7.4336 7.9368 7.9368 9.2442 9.2442 k = 0.3333 0.5774-0.0000 ( 3189 PWs) bands (ev): -12.9001 -12.9001 -12.8997 -12.8997 -7.6079 -7.6079 -4.0113 -4.0113 -2.8603 -2.8603 -2.8202 -2.8202 -2.2555 -2.2555 -0.6936 -0.6936 -0.6729 -0.6729 3.5840 3.5840 3.6598 3.6598 4.1211 4.1211 5.4317 5.4317 8.2876 8.2876 8.2950 8.2950 10.0819 10.0819 k = 0.3333 0.5774 0.0107 ( 3189 PWs) bands (ev): -12.9001 -12.9001 -12.8997 -12.8997 -7.6079 -7.6079 -4.0115 -4.0115 -2.8604 -2.8604 -2.8203 -2.8203 -2.2552 -2.2552 -0.6935 -0.6935 -0.6727 -0.6727 3.5835 3.5835 3.6594 3.6594 4.1191 4.1191 5.4338 5.4338 8.2888 8.2888 8.2961 8.2961 10.0818 10.0818 k = 0.3333 0.5774 0.0215 ( 3186 PWs) bands (ev): -12.9001 -12.9001 -12.8997 -12.8997 -7.6078 -7.6078 -4.0119 -4.0119 -2.8605 -2.8605 -2.8204 -2.8204 -2.2544 -2.2544 -0.6930 -0.6930 -0.6722 -0.6722 3.5822 3.5822 3.6580 3.6580 4.1134 4.1134 5.4402 5.4402 8.2921 8.2921 8.2994 8.2994 10.0818 10.0818 k = 0.3333 0.5774 0.0322 ( 3177 PWs) bands (ev): -12.9001 -12.9001 -12.8997 -12.8997 -7.6078 -7.6078 -4.0126 -4.0126 -2.8607 -2.8607 -2.8206 -2.8206 -2.2530 -2.2530 -0.6923 -0.6923 -0.6715 -0.6715 3.5799 3.5799 3.6558 3.6558 4.1041 4.1041 5.4505 5.4505 8.2975 8.2975 8.3048 8.3048 10.0818 10.0818 k = 0.3333 0.5774 0.0430 ( 3171 PWs) bands (ev): -12.9001 -12.9001 -12.8997 -12.8997 -7.6077 -7.6077 -4.0135 -4.0135 -2.8610 -2.8610 -2.8209 -2.8209 -2.2512 -2.2512 -0.6913 -0.6913 -0.6704 -0.6704 3.5769 3.5769 3.6529 3.6529 4.0916 4.0916 5.4643 5.4643 8.3048 8.3048 8.3121 8.3121 10.0817 10.0817 k = 0.3333 0.5774 0.0537 ( 3171 PWs) bands (ev): -12.9001 -12.9001 -12.8997 -12.8997 -7.6077 -7.6077 -4.0147 -4.0147 -2.8614 -2.8614 -2.8213 -2.8213 -2.2489 -2.2489 -0.6900 -0.6900 -0.6691 -0.6691 3.5732 3.5732 3.6492 3.6492 4.0765 4.0765 5.4812 5.4812 8.3140 8.3140 8.3212 8.3212 10.0816 10.0816 k = 0.3333 0.5774 0.0645 ( 3171 PWs) bands (ev): -12.9001 -12.9001 -12.8997 -12.8997 -7.6076 -7.6076 -4.0160 -4.0160 -2.8618 -2.8618 -2.8217 -2.8217 -2.2463 -2.2463 -0.6886 -0.6886 -0.6676 -0.6676 3.5688 3.5688 3.6449 3.6449 4.0593 4.0593 5.5003 5.5003 8.3247 8.3247 8.3319 8.3319 10.0815 10.0815 k = 0.3333 0.5774 0.0752 ( 3171 PWs) bands (ev): -12.9001 -12.9001 -12.8997 -12.8997 -7.6075 -7.6075 -4.0175 -4.0175 -2.8622 -2.8622 -2.8222 -2.8222 -2.2433 -2.2433 -0.6870 -0.6870 -0.6659 -0.6659 3.5640 3.5640 3.6401 3.6401 4.0406 4.0406 5.5211 5.5211 8.3367 8.3367 8.3438 8.3438 10.0814 10.0814 k = 0.3333 0.5774 0.0860 ( 3177 PWs) bands (ev): -12.9001 -12.9001 -12.8997 -12.8997 -7.6075 -7.6075 -4.0191 -4.0191 -2.8627 -2.8627 -2.8227 -2.8227 -2.2401 -2.2401 -0.6852 -0.6852 -0.6641 -0.6641 3.5587 3.5587 3.6350 3.6350 4.0211 4.0211 5.5430 5.5430 8.3496 8.3496 8.3566 8.3566 10.0813 10.0813 k = 0.3333 0.5774 0.0967 ( 3189 PWs) bands (ev): -12.9001 -12.9001 -12.8997 -12.8997 -7.6074 -7.6074 -4.0207 -4.0207 -2.8632 -2.8632 -2.8233 -2.8233 -2.2368 -2.2368 -0.6834 -0.6834 -0.6622 -0.6622 3.5533 3.5533 3.6297 3.6297 4.0013 4.0013 5.5652 5.5652 8.3631 8.3631 8.3701 8.3701 10.0812 10.0812 k = 0.3333 0.5774 0.1075 ( 3189 PWs) bands (ev): -12.9001 -12.9001 -12.8997 -12.8997 -7.6073 -7.6073 -4.0224 -4.0224 -2.8638 -2.8638 -2.8238 -2.8238 -2.2334 -2.2334 -0.6816 -0.6816 -0.6603 -0.6603 3.5478 3.5478 3.6243 3.6243 3.9818 3.9818 5.5872 5.5872 8.3769 8.3769 8.3838 8.3838 10.0811 10.0811 k = 0.3333 0.5774 0.1182 ( 3180 PWs) bands (ev): -12.9001 -12.9001 -12.8997 -12.8997 -7.6072 -7.6072 -4.0241 -4.0241 -2.8643 -2.8643 -2.8244 -2.8244 -2.2301 -2.2301 -0.6797 -0.6797 -0.6584 -0.6584 3.5424 3.5424 3.6190 3.6190 3.9631 3.9631 5.6084 5.6084 8.3906 8.3906 8.3974 8.3974 10.0810 10.0810 k = 0.3333 0.5774 0.1290 ( 3180 PWs) bands (ev): -12.9001 -12.9001 -12.8997 -12.8997 -7.6071 -7.6071 -4.0257 -4.0257 -2.8648 -2.8648 -2.8249 -2.8249 -2.2270 -2.2270 -0.6780 -0.6780 -0.6566 -0.6566 3.5372 3.5372 3.6140 3.6140 3.9455 3.9455 5.6283 5.6283 8.4037 8.4037 8.4105 8.4105 10.0808 10.0808 k = 0.3333 0.5774 0.1397 ( 3189 PWs) bands (ev): -12.9001 -12.9001 -12.8997 -12.8997 -7.6071 -7.6071 -4.0271 -4.0271 -2.8652 -2.8652 -2.8254 -2.8254 -2.2240 -2.2240 -0.6764 -0.6764 -0.6549 -0.6549 3.5324 3.5324 3.6093 3.6093 3.9295 3.9295 5.6464 5.6464 8.4160 8.4160 8.4227 8.4227 10.0807 10.0807 k = 0.3333 0.5774 0.1504 ( 3189 PWs) bands (ev): -12.9001 -12.9001 -12.8997 -12.8997 -7.6070 -7.6070 -4.0284 -4.0284 -2.8656 -2.8656 -2.8258 -2.8258 -2.2214 -2.2214 -0.6749 -0.6749 -0.6534 -0.6534 3.5281 3.5281 3.6051 3.6051 3.9155 3.9155 5.6624 5.6624 8.4271 8.4271 8.4337 8.4337 10.0806 10.0806 k = 0.3333 0.5774 0.1612 ( 3189 PWs) bands (ev): -12.9001 -12.9001 -12.8997 -12.8997 -7.6070 -7.6070 -4.0296 -4.0296 -2.8660 -2.8660 -2.8261 -2.8261 -2.2191 -2.2191 -0.6736 -0.6736 -0.6520 -0.6520 3.5244 3.5244 3.6015 3.6015 3.9036 3.9036 5.6760 5.6760 8.4366 8.4366 8.4432 8.4432 10.0806 10.0806 k = 0.3333 0.5774 0.1719 ( 3189 PWs) bands (ev): -12.9001 -12.9001 -12.8997 -12.8997 -7.6069 -7.6069 -4.0305 -4.0305 -2.8663 -2.8663 -2.8264 -2.8264 -2.2173 -2.2173 -0.6726 -0.6726 -0.6510 -0.6510 3.5214 3.5214 3.5986 3.5986 3.8942 3.8942 5.6868 5.6868 8.4443 8.4443 8.4509 8.4509 10.0805 10.0805 k = 0.3333 0.5774 0.1827 ( 3186 PWs) bands (ev): -12.9001 -12.9001 -12.8997 -12.8997 -7.6069 -7.6069 -4.0311 -4.0311 -2.8665 -2.8665 -2.8267 -2.8267 -2.2159 -2.2159 -0.6719 -0.6719 -0.6502 -0.6502 3.5192 3.5192 3.5964 3.5964 3.8873 3.8873 5.6947 5.6947 8.4500 8.4500 8.4566 8.4566 10.0805 10.0805 k = 0.3333 0.5774 0.1934 ( 3198 PWs) bands (ev): -12.9001 -12.9001 -12.8997 -12.8997 -7.6069 -7.6069 -4.0315 -4.0315 -2.8666 -2.8666 -2.8268 -2.8268 -2.2151 -2.2151 -0.6714 -0.6714 -0.6497 -0.6497 3.5179 3.5179 3.5951 3.5951 3.8831 3.8831 5.6995 5.6995 8.4535 8.4535 8.4601 8.4601 10.0804 10.0804 k = 0.3333 0.5774 0.2042 ( 3198 PWs) bands (ev): -12.9001 -12.9001 -12.8997 -12.8997 -7.6068 -7.6068 -4.0317 -4.0317 -2.8667 -2.8667 -2.8268 -2.8268 -2.2148 -2.2148 -0.6713 -0.6713 -0.6496 -0.6496 3.5174 3.5174 3.5947 3.5947 3.8817 3.8817 5.7011 5.7011 8.4547 8.4547 8.4612 8.4612 10.0804 10.0804 Writing output data file AlCl3.save init_run : 1.10s CPU 1.21s WALL ( 1 calls) electrons : 65.38s CPU 66.66s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 65.37s CPU 66.65s 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 : 0.05s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 356 calls) cegterg : 59.51s CPU 60.39s WALL ( 356 calls) Called by sum_band: Called by *egterg: h_psi : 32.40s CPU 33.28s WALL ( 5977 calls) s_psi : 2.78s CPU 2.74s WALL ( 5977 calls) g_psi : 0.12s CPU 0.11s WALL ( 5265 calls) cdiaghg : 21.89s CPU 22.31s WALL ( 5621 calls) cegterg:over : 2.12s CPU 2.12s WALL ( 5265 calls) cegterg:upda : 1.66s CPU 1.63s WALL ( 5265 calls) cegterg:last : 1.07s CPU 1.06s WALL ( 1068 calls) cdiaghg:chol : 1.06s CPU 1.21s WALL ( 5621 calls) cdiaghg:inve : 0.67s CPU 0.62s WALL ( 5621 calls) cdiaghg:para : 1.25s CPU 1.25s WALL ( 11242 calls) Called by h_psi: h_psi:vloc : 26.46s CPU 27.19s WALL ( 5977 calls) h_psi:vnl : 5.84s CPU 6.00s WALL ( 5977 calls) add_vuspsi : 3.05s CPU 3.23s WALL ( 5977 calls) General routines calbec : 2.78s CPU 2.75s WALL ( 5977 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 24.90s CPU 25.61s WALL ( 461568 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.09s CPU 0.13s WALL ( 712 calls) Parallel routines fft_scatter : 10.89s CPU 11.19s WALL ( 461591 calls) PWSCF : 1m16.38s CPU 1m27.26s WALL This run was terminated on: 18:37: 9 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=