Program PWSCF v.5.1.1 starts on 28Aug2015 at 3:20:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./SnI4.save/ file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 42 12 2151 1441 220 Max 56 43 13 2155 1463 225 Sum 2661 2053 593 103311 69599 10635 bravais-lattice index = 14 lattice parameter (alat) = 11.5651 a.u. unit-cell volume = 1546.8592 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.565123 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Sn read from file: /home/autes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 I read from file: /home/autes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) I 7.00 126.90450 I( 1.00) 24 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(17) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(19) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(20) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(21) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(23) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group T_d (-43m) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6s_d 6S4 -6S4 -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 0.00 1.41 -1.41 G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.41 1.41 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 8C3 5 7 8 6 12 9 10 11 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 6S4 15 16 20 19 23 24 -E -1 -8C3 -5 -7 -8 -6 -12 -9 -10 -11 -6S4 -15 -16 -20 -19 -23 -24 Cartesian axes number of k points= 203 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049261 k( 2) = ( 0.0000000 0.0192308 -0.0000000), wk = 0.0049261 k( 3) = ( 0.0000000 0.0384615 -0.0000000), wk = 0.0049261 k( 4) = ( 0.0000000 0.0576923 -0.0000000), wk = 0.0049261 k( 5) = ( 0.0000000 0.0769231 -0.0000000), wk = 0.0049261 k( 6) = ( 0.0000000 0.0961538 -0.0000000), wk = 0.0049261 k( 7) = ( 0.0000000 0.1153846 -0.0000000), wk = 0.0049261 k( 8) = ( 0.0000000 0.1346154 -0.0000000), wk = 0.0049261 k( 9) = ( 0.0000000 0.1538461 -0.0000000), wk = 0.0049261 k( 10) = ( 0.0000000 0.1730769 -0.0000000), wk = 0.0049261 k( 11) = ( 0.0000000 0.1923077 -0.0000000), wk = 0.0049261 k( 12) = ( 0.0000000 0.2115385 -0.0000000), wk = 0.0049261 k( 13) = ( 0.0000000 0.2307692 -0.0000000), wk = 0.0049261 k( 14) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0049261 k( 15) = ( 0.0000000 0.2692308 -0.0000000), wk = 0.0049261 k( 16) = ( 0.0000000 0.2884615 -0.0000000), wk = 0.0049261 k( 17) = ( 0.0000000 0.3076923 -0.0000000), wk = 0.0049261 k( 18) = ( 0.0000000 0.3269231 -0.0000000), wk = 0.0049261 k( 19) = ( 0.0000000 0.3461538 -0.0000000), wk = 0.0049261 k( 20) = ( 0.0000000 0.3653846 -0.0000000), wk = 0.0049261 k( 21) = ( 0.0000000 0.3846154 -0.0000000), wk = 0.0049261 k( 22) = ( 0.0000000 0.4038462 -0.0000000), wk = 0.0049261 k( 23) = ( 0.0000000 0.4230769 -0.0000000), wk = 0.0049261 k( 24) = ( 0.0000000 0.4423077 -0.0000000), wk = 0.0049261 k( 25) = ( 0.0000000 0.4615385 -0.0000000), wk = 0.0049261 k( 26) = ( 0.0000000 0.4807692 -0.0000000), wk = 0.0049261 k( 27) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0049261 k( 28) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0049261 k( 29) = ( 0.0192308 0.5000000 -0.0000000), wk = 0.0049261 k( 30) = ( 0.0384615 0.5000000 -0.0000000), wk = 0.0049261 k( 31) = ( 0.0576923 0.5000000 -0.0000000), wk = 0.0049261 k( 32) = ( 0.0769231 0.5000000 -0.0000000), wk = 0.0049261 k( 33) = ( 0.0961538 0.5000000 -0.0000000), wk = 0.0049261 k( 34) = ( 0.1153846 0.5000000 -0.0000000), wk = 0.0049261 k( 35) = ( 0.1346154 0.5000000 -0.0000000), wk = 0.0049261 k( 36) = ( 0.1538461 0.5000000 -0.0000000), wk = 0.0049261 k( 37) = ( 0.1730769 0.5000000 -0.0000000), wk = 0.0049261 k( 38) = ( 0.1923077 0.5000000 -0.0000000), wk = 0.0049261 k( 39) = ( 0.2115385 0.5000000 -0.0000000), wk = 0.0049261 k( 40) = ( 0.2307692 0.5000000 -0.0000000), wk = 0.0049261 k( 41) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0049261 k( 42) = ( 0.2692308 0.5000000 -0.0000000), wk = 0.0049261 k( 43) = ( 0.2884615 0.5000000 -0.0000000), wk = 0.0049261 k( 44) = ( 0.3076923 0.5000000 -0.0000000), wk = 0.0049261 k( 45) = ( 0.3269231 0.5000000 -0.0000000), wk = 0.0049261 k( 46) = ( 0.3461538 0.5000000 -0.0000000), wk = 0.0049261 k( 47) = ( 0.3653846 0.5000000 -0.0000000), wk = 0.0049261 k( 48) = ( 0.3846154 0.5000000 -0.0000000), wk = 0.0049261 k( 49) = ( 0.4038462 0.5000000 -0.0000000), wk = 0.0049261 k( 50) = ( 0.4230769 0.5000000 -0.0000000), wk = 0.0049261 k( 51) = ( 0.4423077 0.5000000 -0.0000000), wk = 0.0049261 k( 52) = ( 0.4615385 0.5000000 -0.0000000), wk = 0.0049261 k( 53) = ( 0.4807692 0.5000000 -0.0000000), wk = 0.0049261 k( 54) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0049261 k( 55) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0049261 k( 56) = ( 0.4864865 0.4864865 -0.0000000), wk = 0.0049261 k( 57) = ( 0.4729730 0.4729730 -0.0000000), wk = 0.0049261 k( 58) = ( 0.4594595 0.4594595 -0.0000000), wk = 0.0049261 k( 59) = ( 0.4459459 0.4459459 -0.0000000), wk = 0.0049261 k( 60) = ( 0.4324324 0.4324324 -0.0000000), wk = 0.0049261 k( 61) = ( 0.4189189 0.4189189 -0.0000000), wk = 0.0049261 k( 62) = ( 0.4054054 0.4054054 -0.0000000), wk = 0.0049261 k( 63) = ( 0.3918919 0.3918919 -0.0000000), wk = 0.0049261 k( 64) = ( 0.3783784 0.3783784 -0.0000000), wk = 0.0049261 k( 65) = ( 0.3648649 0.3648649 -0.0000000), wk = 0.0049261 k( 66) = ( 0.3513514 0.3513513 -0.0000000), wk = 0.0049261 k( 67) = ( 0.3378378 0.3378378 -0.0000000), wk = 0.0049261 k( 68) = ( 0.3243243 0.3243243 -0.0000000), wk = 0.0049261 k( 69) = ( 0.3108108 0.3108108 -0.0000000), wk = 0.0049261 k( 70) = ( 0.2972973 0.2972973 -0.0000000), wk = 0.0049261 k( 71) = ( 0.2837838 0.2837838 -0.0000000), wk = 0.0049261 k( 72) = ( 0.2702703 0.2702703 -0.0000000), wk = 0.0049261 k( 73) = ( 0.2567568 0.2567568 -0.0000000), wk = 0.0049261 k( 74) = ( 0.2432432 0.2432432 -0.0000000), wk = 0.0049261 k( 75) = ( 0.2297297 0.2297297 -0.0000000), wk = 0.0049261 k( 76) = ( 0.2162162 0.2162162 -0.0000000), wk = 0.0049261 k( 77) = ( 0.2027027 0.2027027 -0.0000000), wk = 0.0049261 k( 78) = ( 0.1891892 0.1891892 -0.0000000), wk = 0.0049261 k( 79) = ( 0.1756757 0.1756757 -0.0000000), wk = 0.0049261 k( 80) = ( 0.1621622 0.1621622 -0.0000000), wk = 0.0049261 k( 81) = ( 0.1486486 0.1486486 -0.0000000), wk = 0.0049261 k( 82) = ( 0.1351351 0.1351351 -0.0000000), wk = 0.0049261 k( 83) = ( 0.1216216 0.1216216 -0.0000000), wk = 0.0049261 k( 84) = ( 0.1081081 0.1081081 -0.0000000), wk = 0.0049261 k( 85) = ( 0.0945946 0.0945946 -0.0000000), wk = 0.0049261 k( 86) = ( 0.0810811 0.0810811 -0.0000000), wk = 0.0049261 k( 87) = ( 0.0675676 0.0675676 -0.0000000), wk = 0.0049261 k( 88) = ( 0.0540540 0.0540540 -0.0000000), wk = 0.0049261 k( 89) = ( 0.0405405 0.0405405 -0.0000000), wk = 0.0049261 k( 90) = ( 0.0270270 0.0270270 -0.0000000), wk = 0.0049261 k( 91) = ( 0.0135135 0.0135135 -0.0000000), wk = 0.0049261 k( 92) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049261 k( 93) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049261 k( 94) = ( 0.0111111 0.0111111 0.0111111), wk = 0.0049261 k( 95) = ( 0.0222222 0.0222222 0.0222222), wk = 0.0049261 k( 96) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0049261 k( 97) = ( 0.0444444 0.0444444 0.0444444), wk = 0.0049261 k( 98) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0049261 k( 99) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0049261 k( 100) = ( 0.0777778 0.0777778 0.0777778), wk = 0.0049261 k( 101) = ( 0.0888889 0.0888889 0.0888889), wk = 0.0049261 k( 102) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0049261 k( 103) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0049261 k( 104) = ( 0.1222222 0.1222222 0.1222222), wk = 0.0049261 k( 105) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0049261 k( 106) = ( 0.1444444 0.1444444 0.1444444), wk = 0.0049261 k( 107) = ( 0.1555556 0.1555556 0.1555556), wk = 0.0049261 k( 108) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0049261 k( 109) = ( 0.1777778 0.1777778 0.1777778), wk = 0.0049261 k( 110) = ( 0.1888889 0.1888889 0.1888889), wk = 0.0049261 k( 111) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0049261 k( 112) = ( 0.2111111 0.2111111 0.2111111), wk = 0.0049261 k( 113) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0049261 k( 114) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0049261 k( 115) = ( 0.2444444 0.2444444 0.2444444), wk = 0.0049261 k( 116) = ( 0.2555556 0.2555556 0.2555556), wk = 0.0049261 k( 117) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0049261 k( 118) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0049261 k( 119) = ( 0.2888889 0.2888889 0.2888889), wk = 0.0049261 k( 120) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0049261 k( 121) = ( 0.3111111 0.3111111 0.3111111), wk = 0.0049261 k( 122) = ( 0.3222222 0.3222222 0.3222222), wk = 0.0049261 k( 123) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0049261 k( 124) = ( 0.3444444 0.3444444 0.3444444), wk = 0.0049261 k( 125) = ( 0.3555556 0.3555556 0.3555556), wk = 0.0049261 k( 126) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0049261 k( 127) = ( 0.3777778 0.3777778 0.3777778), wk = 0.0049261 k( 128) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0049261 k( 129) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0049261 k( 130) = ( 0.4111111 0.4111111 0.4111111), wk = 0.0049261 k( 131) = ( 0.4222222 0.4222222 0.4222222), wk = 0.0049261 k( 132) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0049261 k( 133) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0049261 k( 134) = ( 0.4555556 0.4555556 0.4555556), wk = 0.0049261 k( 135) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0049261 k( 136) = ( 0.4777778 0.4777778 0.4777778), wk = 0.0049261 k( 137) = ( 0.4888889 0.4888889 0.4888889), wk = 0.0049261 k( 138) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0049261 k( 139) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0049261 k( 140) = ( 0.4864865 0.5000000 0.4864865), wk = 0.0049261 k( 141) = ( 0.4729730 0.5000000 0.4729730), wk = 0.0049261 k( 142) = ( 0.4594595 0.5000000 0.4594595), wk = 0.0049261 k( 143) = ( 0.4459459 0.5000000 0.4459459), wk = 0.0049261 k( 144) = ( 0.4324324 0.5000000 0.4324324), wk = 0.0049261 k( 145) = ( 0.4189189 0.5000000 0.4189189), wk = 0.0049261 k( 146) = ( 0.4054054 0.5000000 0.4054054), wk = 0.0049261 k( 147) = ( 0.3918919 0.5000000 0.3918919), wk = 0.0049261 k( 148) = ( 0.3783784 0.5000000 0.3783784), wk = 0.0049261 k( 149) = ( 0.3648649 0.5000000 0.3648649), wk = 0.0049261 k( 150) = ( 0.3513514 0.5000000 0.3513513), wk = 0.0049261 k( 151) = ( 0.3378378 0.5000000 0.3378378), wk = 0.0049261 k( 152) = ( 0.3243243 0.5000000 0.3243243), wk = 0.0049261 k( 153) = ( 0.3108108 0.5000000 0.3108108), wk = 0.0049261 k( 154) = ( 0.2972973 0.5000000 0.2972973), wk = 0.0049261 k( 155) = ( 0.2837838 0.5000000 0.2837838), wk = 0.0049261 k( 156) = ( 0.2702703 0.5000000 0.2702703), wk = 0.0049261 k( 157) = ( 0.2567568 0.5000000 0.2567568), wk = 0.0049261 k( 158) = ( 0.2432432 0.5000000 0.2432432), wk = 0.0049261 k( 159) = ( 0.2297297 0.5000000 0.2297297), wk = 0.0049261 k( 160) = ( 0.2162162 0.5000000 0.2162162), wk = 0.0049261 k( 161) = ( 0.2027027 0.5000000 0.2027027), wk = 0.0049261 k( 162) = ( 0.1891892 0.5000000 0.1891892), wk = 0.0049261 k( 163) = ( 0.1756757 0.5000000 0.1756757), wk = 0.0049261 k( 164) = ( 0.1621622 0.5000000 0.1621622), wk = 0.0049261 k( 165) = ( 0.1486486 0.5000000 0.1486486), wk = 0.0049261 k( 166) = ( 0.1351351 0.5000000 0.1351351), wk = 0.0049261 k( 167) = ( 0.1216216 0.5000000 0.1216216), wk = 0.0049261 k( 168) = ( 0.1081081 0.5000000 0.1081081), wk = 0.0049261 k( 169) = ( 0.0945946 0.5000000 0.0945946), wk = 0.0049261 k( 170) = ( 0.0810811 0.5000000 0.0810811), wk = 0.0049261 k( 171) = ( 0.0675676 0.5000000 0.0675676), wk = 0.0049261 k( 172) = ( 0.0540540 0.5000000 0.0540540), wk = 0.0049261 k( 173) = ( 0.0405405 0.5000000 0.0405405), wk = 0.0049261 k( 174) = ( 0.0270270 0.5000000 0.0270270), wk = 0.0049261 k( 175) = ( 0.0135135 0.5000000 0.0135135), wk = 0.0049261 k( 176) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0049261 k( 177) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0049261 k( 178) = ( 0.5000000 0.5000000 0.0192308), wk = 0.0049261 k( 179) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0049261 k( 180) = ( 0.5000000 0.5000000 0.0576923), wk = 0.0049261 k( 181) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0049261 k( 182) = ( 0.5000000 0.5000000 0.0961538), wk = 0.0049261 k( 183) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0049261 k( 184) = ( 0.5000000 0.5000000 0.1346154), wk = 0.0049261 k( 185) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0049261 k( 186) = ( 0.5000000 0.5000000 0.1730769), wk = 0.0049261 k( 187) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0049261 k( 188) = ( 0.5000000 0.5000000 0.2115385), wk = 0.0049261 k( 189) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0049261 k( 190) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0049261 k( 191) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0049261 k( 192) = ( 0.5000000 0.5000000 0.2884615), wk = 0.0049261 k( 193) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0049261 k( 194) = ( 0.5000000 0.5000000 0.3269231), wk = 0.0049261 k( 195) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0049261 k( 196) = ( 0.5000000 0.5000000 0.3653846), wk = 0.0049261 k( 197) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0049261 k( 198) = ( 0.5000000 0.5000000 0.4038461), wk = 0.0049261 k( 199) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0049261 k( 200) = ( 0.5000000 0.5000000 0.4423077), wk = 0.0049261 k( 201) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0049261 k( 202) = ( 0.5000000 0.5000000 0.4807692), wk = 0.0049261 k( 203) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0049261 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049261 k( 2) = ( 0.0000000 0.0192308 0.0000000), wk = 0.0049261 k( 3) = ( 0.0000000 0.0384615 0.0000000), wk = 0.0049261 k( 4) = ( 0.0000000 0.0576923 0.0000000), wk = 0.0049261 k( 5) = ( 0.0000000 0.0769231 0.0000000), wk = 0.0049261 k( 6) = ( 0.0000000 0.0961538 0.0000000), wk = 0.0049261 k( 7) = ( 0.0000000 0.1153846 0.0000000), wk = 0.0049261 k( 8) = ( 0.0000000 0.1346154 0.0000000), wk = 0.0049261 k( 9) = ( 0.0000000 0.1538461 0.0000000), wk = 0.0049261 k( 10) = ( 0.0000000 0.1730769 0.0000000), wk = 0.0049261 k( 11) = ( 0.0000000 0.1923077 0.0000000), wk = 0.0049261 k( 12) = ( 0.0000000 0.2115385 0.0000000), wk = 0.0049261 k( 13) = ( 0.0000000 0.2307692 0.0000000), wk = 0.0049261 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0049261 k( 15) = ( 0.0000000 0.2692308 0.0000000), wk = 0.0049261 k( 16) = ( 0.0000000 0.2884615 0.0000000), wk = 0.0049261 k( 17) = ( 0.0000000 0.3076923 0.0000000), wk = 0.0049261 k( 18) = ( 0.0000000 0.3269231 0.0000000), wk = 0.0049261 k( 19) = ( 0.0000000 0.3461538 0.0000000), wk = 0.0049261 k( 20) = ( 0.0000000 0.3653846 0.0000000), wk = 0.0049261 k( 21) = ( 0.0000000 0.3846154 0.0000000), wk = 0.0049261 k( 22) = ( 0.0000000 0.4038462 0.0000000), wk = 0.0049261 k( 23) = ( 0.0000000 0.4230769 0.0000000), wk = 0.0049261 k( 24) = ( 0.0000000 0.4423077 0.0000000), wk = 0.0049261 k( 25) = ( 0.0000000 0.4615385 0.0000000), wk = 0.0049261 k( 26) = ( 0.0000000 0.4807692 0.0000000), wk = 0.0049261 k( 27) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0049261 k( 28) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0049261 k( 29) = ( 0.0192308 0.5000000 0.0000000), wk = 0.0049261 k( 30) = ( 0.0384615 0.5000000 0.0000000), wk = 0.0049261 k( 31) = ( 0.0576923 0.5000000 0.0000000), wk = 0.0049261 k( 32) = ( 0.0769231 0.5000000 0.0000000), wk = 0.0049261 k( 33) = ( 0.0961538 0.5000000 0.0000000), wk = 0.0049261 k( 34) = ( 0.1153846 0.5000000 0.0000000), wk = 0.0049261 k( 35) = ( 0.1346154 0.5000000 0.0000000), wk = 0.0049261 k( 36) = ( 0.1538461 0.5000000 0.0000000), wk = 0.0049261 k( 37) = ( 0.1730769 0.5000000 0.0000000), wk = 0.0049261 k( 38) = ( 0.1923077 0.5000000 0.0000000), wk = 0.0049261 k( 39) = ( 0.2115385 0.5000000 0.0000000), wk = 0.0049261 k( 40) = ( 0.2307692 0.5000000 0.0000000), wk = 0.0049261 k( 41) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0049261 k( 42) = ( 0.2692308 0.5000000 0.0000000), wk = 0.0049261 k( 43) = ( 0.2884615 0.5000000 0.0000000), wk = 0.0049261 k( 44) = ( 0.3076923 0.5000000 0.0000000), wk = 0.0049261 k( 45) = ( 0.3269231 0.5000000 -0.0000000), wk = 0.0049261 k( 46) = ( 0.3461538 0.5000000 -0.0000000), wk = 0.0049261 k( 47) = ( 0.3653846 0.5000000 0.0000000), wk = 0.0049261 k( 48) = ( 0.3846154 0.5000000 0.0000000), wk = 0.0049261 k( 49) = ( 0.4038462 0.5000000 0.0000000), wk = 0.0049261 k( 50) = ( 0.4230769 0.5000000 0.0000000), wk = 0.0049261 k( 51) = ( 0.4423077 0.5000000 0.0000000), wk = 0.0049261 k( 52) = ( 0.4615385 0.5000000 0.0000000), wk = 0.0049261 k( 53) = ( 0.4807692 0.5000000 0.0000000), wk = 0.0049261 k( 54) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0049261 k( 55) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0049261 k( 56) = ( 0.4864865 0.4864865 0.0000000), wk = 0.0049261 k( 57) = ( 0.4729730 0.4729730 0.0000000), wk = 0.0049261 k( 58) = ( 0.4594595 0.4594595 0.0000000), wk = 0.0049261 k( 59) = ( 0.4459459 0.4459459 0.0000000), wk = 0.0049261 k( 60) = ( 0.4324324 0.4324324 0.0000000), wk = 0.0049261 k( 61) = ( 0.4189189 0.4189189 0.0000000), wk = 0.0049261 k( 62) = ( 0.4054054 0.4054054 0.0000000), wk = 0.0049261 k( 63) = ( 0.3918919 0.3918919 0.0000000), wk = 0.0049261 k( 64) = ( 0.3783784 0.3783784 0.0000000), wk = 0.0049261 k( 65) = ( 0.3648649 0.3648649 0.0000000), wk = 0.0049261 k( 66) = ( 0.3513514 0.3513514 0.0000000), wk = 0.0049261 k( 67) = ( 0.3378378 0.3378378 0.0000000), wk = 0.0049261 k( 68) = ( 0.3243243 0.3243243 0.0000000), wk = 0.0049261 k( 69) = ( 0.3108108 0.3108108 0.0000000), wk = 0.0049261 k( 70) = ( 0.2972973 0.2972973 0.0000000), wk = 0.0049261 k( 71) = ( 0.2837838 0.2837838 0.0000000), wk = 0.0049261 k( 72) = ( 0.2702703 0.2702703 0.0000000), wk = 0.0049261 k( 73) = ( 0.2567568 0.2567568 0.0000000), wk = 0.0049261 k( 74) = ( 0.2432432 0.2432432 0.0000000), wk = 0.0049261 k( 75) = ( 0.2297297 0.2297297 0.0000000), wk = 0.0049261 k( 76) = ( 0.2162162 0.2162162 0.0000000), wk = 0.0049261 k( 77) = ( 0.2027027 0.2027027 0.0000000), wk = 0.0049261 k( 78) = ( 0.1891892 0.1891892 0.0000000), wk = 0.0049261 k( 79) = ( 0.1756757 0.1756757 0.0000000), wk = 0.0049261 k( 80) = ( 0.1621622 0.1621622 0.0000000), wk = 0.0049261 k( 81) = ( 0.1486486 0.1486486 0.0000000), wk = 0.0049261 k( 82) = ( 0.1351351 0.1351351 0.0000000), wk = 0.0049261 k( 83) = ( 0.1216216 0.1216216 0.0000000), wk = 0.0049261 k( 84) = ( 0.1081081 0.1081081 0.0000000), wk = 0.0049261 k( 85) = ( 0.0945946 0.0945946 0.0000000), wk = 0.0049261 k( 86) = ( 0.0810811 0.0810811 0.0000000), wk = 0.0049261 k( 87) = ( 0.0675676 0.0675676 0.0000000), wk = 0.0049261 k( 88) = ( 0.0540540 0.0540540 0.0000000), wk = 0.0049261 k( 89) = ( 0.0405405 0.0405405 0.0000000), wk = 0.0049261 k( 90) = ( 0.0270270 0.0270270 0.0000000), wk = 0.0049261 k( 91) = ( 0.0135135 0.0135135 -0.0000000), wk = 0.0049261 k( 92) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049261 k( 93) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049261 k( 94) = ( 0.0111111 0.0111111 0.0111111), wk = 0.0049261 k( 95) = ( 0.0222222 0.0222222 0.0222222), wk = 0.0049261 k( 96) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0049261 k( 97) = ( 0.0444444 0.0444444 0.0444444), wk = 0.0049261 k( 98) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0049261 k( 99) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0049261 k( 100) = ( 0.0777778 0.0777778 0.0777778), wk = 0.0049261 k( 101) = ( 0.0888889 0.0888889 0.0888889), wk = 0.0049261 k( 102) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0049261 k( 103) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0049261 k( 104) = ( 0.1222222 0.1222222 0.1222222), wk = 0.0049261 k( 105) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0049261 k( 106) = ( 0.1444444 0.1444444 0.1444444), wk = 0.0049261 k( 107) = ( 0.1555556 0.1555556 0.1555556), wk = 0.0049261 k( 108) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0049261 k( 109) = ( 0.1777778 0.1777778 0.1777778), wk = 0.0049261 k( 110) = ( 0.1888889 0.1888889 0.1888889), wk = 0.0049261 k( 111) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0049261 k( 112) = ( 0.2111111 0.2111111 0.2111111), wk = 0.0049261 k( 113) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0049261 k( 114) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0049261 k( 115) = ( 0.2444444 0.2444444 0.2444444), wk = 0.0049261 k( 116) = ( 0.2555556 0.2555556 0.2555556), wk = 0.0049261 k( 117) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0049261 k( 118) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0049261 k( 119) = ( 0.2888889 0.2888889 0.2888889), wk = 0.0049261 k( 120) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0049261 k( 121) = ( 0.3111111 0.3111111 0.3111111), wk = 0.0049261 k( 122) = ( 0.3222222 0.3222222 0.3222222), wk = 0.0049261 k( 123) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0049261 k( 124) = ( 0.3444444 0.3444444 0.3444444), wk = 0.0049261 k( 125) = ( 0.3555556 0.3555556 0.3555556), wk = 0.0049261 k( 126) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0049261 k( 127) = ( 0.3777778 0.3777778 0.3777778), wk = 0.0049261 k( 128) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0049261 k( 129) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0049261 k( 130) = ( 0.4111111 0.4111111 0.4111111), wk = 0.0049261 k( 131) = ( 0.4222222 0.4222222 0.4222222), wk = 0.0049261 k( 132) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0049261 k( 133) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0049261 k( 134) = ( 0.4555556 0.4555556 0.4555556), wk = 0.0049261 k( 135) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0049261 k( 136) = ( 0.4777778 0.4777778 0.4777778), wk = 0.0049261 k( 137) = ( 0.4888889 0.4888889 0.4888889), wk = 0.0049261 k( 138) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0049261 k( 139) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0049261 k( 140) = ( 0.4864865 0.5000000 0.4864865), wk = 0.0049261 k( 141) = ( 0.4729730 0.5000000 0.4729730), wk = 0.0049261 k( 142) = ( 0.4594595 0.5000000 0.4594595), wk = 0.0049261 k( 143) = ( 0.4459459 0.5000000 0.4459459), wk = 0.0049261 k( 144) = ( 0.4324324 0.5000000 0.4324324), wk = 0.0049261 k( 145) = ( 0.4189189 0.5000000 0.4189189), wk = 0.0049261 k( 146) = ( 0.4054054 0.5000000 0.4054054), wk = 0.0049261 k( 147) = ( 0.3918919 0.5000000 0.3918919), wk = 0.0049261 k( 148) = ( 0.3783784 0.5000000 0.3783784), wk = 0.0049261 k( 149) = ( 0.3648649 0.5000000 0.3648649), wk = 0.0049261 k( 150) = ( 0.3513514 0.5000000 0.3513514), wk = 0.0049261 k( 151) = ( 0.3378378 0.5000000 0.3378378), wk = 0.0049261 k( 152) = ( 0.3243243 0.5000000 0.3243243), wk = 0.0049261 k( 153) = ( 0.3108108 0.5000000 0.3108108), wk = 0.0049261 k( 154) = ( 0.2972973 0.5000000 0.2972973), wk = 0.0049261 k( 155) = ( 0.2837838 0.5000000 0.2837838), wk = 0.0049261 k( 156) = ( 0.2702703 0.5000000 0.2702703), wk = 0.0049261 k( 157) = ( 0.2567568 0.5000000 0.2567568), wk = 0.0049261 k( 158) = ( 0.2432432 0.5000000 0.2432432), wk = 0.0049261 k( 159) = ( 0.2297297 0.5000000 0.2297297), wk = 0.0049261 k( 160) = ( 0.2162162 0.5000000 0.2162162), wk = 0.0049261 k( 161) = ( 0.2027027 0.5000000 0.2027027), wk = 0.0049261 k( 162) = ( 0.1891892 0.5000000 0.1891892), wk = 0.0049261 k( 163) = ( 0.1756757 0.5000000 0.1756757), wk = 0.0049261 k( 164) = ( 0.1621622 0.5000000 0.1621622), wk = 0.0049261 k( 165) = ( 0.1486486 0.5000000 0.1486486), wk = 0.0049261 k( 166) = ( 0.1351351 0.5000000 0.1351351), wk = 0.0049261 k( 167) = ( 0.1216216 0.5000000 0.1216216), wk = 0.0049261 k( 168) = ( 0.1081081 0.5000000 0.1081081), wk = 0.0049261 k( 169) = ( 0.0945946 0.5000000 0.0945946), wk = 0.0049261 k( 170) = ( 0.0810811 0.5000000 0.0810811), wk = 0.0049261 k( 171) = ( 0.0675676 0.5000000 0.0675676), wk = 0.0049261 k( 172) = ( 0.0540540 0.5000000 0.0540540), wk = 0.0049261 k( 173) = ( 0.0405405 0.5000000 0.0405405), wk = 0.0049261 k( 174) = ( 0.0270270 0.5000000 0.0270270), wk = 0.0049261 k( 175) = ( 0.0135135 0.5000000 0.0135135), wk = 0.0049261 k( 176) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0049261 k( 177) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0049261 k( 178) = ( 0.5000000 0.5000000 0.0192308), wk = 0.0049261 k( 179) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0049261 k( 180) = ( 0.5000000 0.5000000 0.0576923), wk = 0.0049261 k( 181) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0049261 k( 182) = ( 0.5000000 0.5000000 0.0961538), wk = 0.0049261 k( 183) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0049261 k( 184) = ( 0.5000000 0.5000000 0.1346154), wk = 0.0049261 k( 185) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0049261 k( 186) = ( 0.5000000 0.5000000 0.1730769), wk = 0.0049261 k( 187) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0049261 k( 188) = ( 0.5000000 0.5000000 0.2115385), wk = 0.0049261 k( 189) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0049261 k( 190) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0049261 k( 191) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0049261 k( 192) = ( 0.5000000 0.5000000 0.2884615), wk = 0.0049261 k( 193) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0049261 k( 194) = ( 0.5000000 0.5000000 0.3269231), wk = 0.0049261 k( 195) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0049261 k( 196) = ( 0.5000000 0.5000000 0.3653846), wk = 0.0049261 k( 197) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0049261 k( 198) = ( 0.5000000 0.5000000 0.4038462), wk = 0.0049261 k( 199) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0049261 k( 200) = ( 0.5000000 0.5000000 0.4423077), wk = 0.0049261 k( 201) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0049261 k( 202) = ( 0.5000000 0.5000000 0.4807692), wk = 0.0049261 k( 203) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0049261 Dense grid: 103311 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 69599 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 378, 50) NL pseudopotentials 0.49 Mb ( 189, 170) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2154) G-vector shells 0.00 Mb ( 489) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.15 Mb ( 378, 200) Each subspace H/S matrix 0.61 Mb ( 200, 200) Each matrix 0.26 Mb ( 170, 2, 50) The potential is recalculated from file : ./SnI4.save/charge-density.dat Starting wfc are 50 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 42.8 secs Computing kpt #: 2 total cpu time spent up to now is 45.1 secs Computing kpt #: 3 total cpu time spent up to now is 47.1 secs Computing kpt #: 4 total cpu time spent up to now is 49.2 secs Computing kpt #: 5 total cpu time spent up to now is 51.3 secs Computing kpt #: 6 total cpu time spent up to now is 53.3 secs Computing kpt #: 7 total cpu time spent up to now is 55.4 secs Computing kpt #: 8 total cpu time spent up to now is 57.7 secs Computing kpt #: 9 total cpu time spent up to now is 59.9 secs Computing kpt #: 10 total cpu time spent up to now is 62.1 secs Computing kpt #: 11 total cpu time spent up to now is 64.4 secs Computing kpt #: 12 total cpu time spent up to now is 66.6 secs Computing kpt #: 13 total cpu time spent up to now is 68.8 secs Computing kpt #: 14 total cpu time spent up to now is 71.1 secs Computing kpt #: 15 total cpu time spent up to now is 73.3 secs Computing kpt #: 16 total cpu time spent up to now is 75.4 secs Computing kpt #: 17 total cpu time spent up to now is 77.6 secs Computing kpt #: 18 total cpu time spent up to now is 79.5 secs Computing kpt #: 19 total cpu time spent up to now is 81.7 secs Computing kpt #: 20 total cpu time spent up to now is 83.9 secs Computing kpt #: 21 total cpu time spent up to now is 86.1 secs Computing kpt #: 22 total cpu time spent up to now is 88.1 secs Computing kpt #: 23 total cpu time spent up to now is 90.3 secs Computing kpt #: 24 total cpu time spent up to now is 92.2 secs Computing kpt #: 25 total cpu time spent up to now is 94.4 secs Computing kpt #: 26 total cpu time spent up to now is 96.7 secs Computing kpt #: 27 total cpu time spent up to now is 98.8 secs Computing kpt #: 28 total cpu time spent up to now is 101.3 secs Computing kpt #: 29 total cpu time spent up to now is 103.7 secs Computing kpt #: 30 total cpu time spent up to now is 106.0 secs Computing kpt #: 31 total cpu time spent up to now is 108.6 secs Computing kpt #: 32 total cpu time spent up to now is 110.8 secs Computing kpt #: 33 total cpu time spent up to now is 113.2 secs Computing kpt #: 34 total cpu time spent up to now is 115.4 secs Computing kpt #: 35 total cpu time spent up to now is 117.7 secs Computing kpt #: 36 total cpu time spent up to now is 119.9 secs Computing kpt #: 37 total cpu time spent up to now is 122.2 secs Computing kpt #: 38 total cpu time spent up to now is 124.4 secs Computing kpt #: 39 total cpu time spent up to now is 126.7 secs Computing kpt #: 40 total cpu time spent up to now is 128.9 secs Computing kpt #: 41 total cpu time spent up to now is 131.2 secs Computing kpt #: 42 total cpu time spent up to now is 133.5 secs Computing kpt #: 43 total cpu time spent up to now is 135.9 secs Computing kpt #: 44 total cpu time spent up to now is 138.6 secs Computing kpt #: 45 total cpu time spent up to now is 140.8 secs Computing kpt #: 46 total cpu time spent up to now is 143.1 secs Computing kpt #: 47 total cpu time spent up to now is 145.4 secs Computing kpt #: 48 total cpu time spent up to now is 148.0 secs Computing kpt #: 49 total cpu time spent up to now is 150.0 secs Computing kpt #: 50 total cpu time spent up to now is 152.0 secs Computing kpt #: 51 total cpu time spent up to now is 154.2 secs Computing kpt #: 52 total cpu time spent up to now is 156.2 secs Computing kpt #: 53 total cpu time spent up to now is 159.2 secs Computing kpt #: 54 total cpu time spent up to now is 162.6 secs Computing kpt #: 55 total cpu time spent up to now is 165.0 secs Computing kpt #: 56 total cpu time spent up to now is 166.9 secs Computing kpt #: 57 total cpu time spent up to now is 169.4 secs Computing kpt #: 58 total cpu time spent up to now is 171.4 secs Computing kpt #: 59 total cpu time spent up to now is 173.5 secs Computing kpt #: 60 total cpu time spent up to now is 175.5 secs Computing kpt #: 61 total cpu time spent up to now is 177.7 secs Computing kpt #: 62 total cpu time spent up to now is 179.6 secs Computing kpt #: 63 total cpu time spent up to now is 181.6 secs Computing kpt #: 64 total cpu time spent up to now is 183.8 secs Computing kpt #: 65 total cpu time spent up to now is 186.1 secs Computing kpt #: 66 total cpu time spent up to now is 188.4 secs Computing kpt #: 67 total cpu time spent up to now is 190.4 secs Computing kpt #: 68 total cpu time spent up to now is 192.5 secs Computing kpt #: 69 total cpu time spent up to now is 194.6 secs Computing kpt #: 70 total cpu time spent up to now is 196.7 secs Computing kpt #: 71 total cpu time spent up to now is 198.9 secs Computing kpt #: 72 total cpu time spent up to now is 200.9 secs Computing kpt #: 73 total cpu time spent up to now is 203.2 secs Computing kpt #: 74 total cpu time spent up to now is 205.5 secs Computing kpt #: 75 total cpu time spent up to now is 207.4 secs Computing kpt #: 76 total cpu time spent up to now is 209.7 secs Computing kpt #: 77 total cpu time spent up to now is 212.0 secs Computing kpt #: 78 total cpu time spent up to now is 214.4 secs Computing kpt #: 79 total cpu time spent up to now is 216.3 secs Computing kpt #: 80 total cpu time spent up to now is 218.3 secs Computing kpt #: 81 total cpu time spent up to now is 220.3 secs Computing kpt #: 82 total cpu time spent up to now is 222.5 secs Computing kpt #: 83 total cpu time spent up to now is 224.9 secs Computing kpt #: 84 total cpu time spent up to now is 227.1 secs Computing kpt #: 85 total cpu time spent up to now is 229.2 secs Computing kpt #: 86 total cpu time spent up to now is 231.7 secs Computing kpt #: 87 total cpu time spent up to now is 234.0 secs Computing kpt #: 88 total cpu time spent up to now is 235.9 secs Computing kpt #: 89 total cpu time spent up to now is 237.9 secs Computing kpt #: 90 total cpu time spent up to now is 239.9 secs Computing kpt #: 91 total cpu time spent up to now is 242.0 secs Computing kpt #: 92 total cpu time spent up to now is 244.0 secs Computing kpt #: 93 total cpu time spent up to now is 245.9 secs Computing kpt #: 94 total cpu time spent up to now is 248.0 secs Computing kpt #: 95 total cpu time spent up to now is 250.0 secs Computing kpt #: 96 total cpu time spent up to now is 252.1 secs Computing kpt #: 97 total cpu time spent up to now is 254.5 secs Computing kpt #: 98 total cpu time spent up to now is 256.5 secs Computing kpt #: 99 total cpu time spent up to now is 258.6 secs Computing kpt #: 100 total cpu time spent up to now is 260.8 secs Computing kpt #: 101 total cpu time spent up to now is 263.1 secs Computing kpt #: 102 total cpu time spent up to now is 265.3 secs Computing kpt #: 103 total cpu time spent up to now is 267.5 secs Computing kpt #: 104 total cpu time spent up to now is 269.7 secs Computing kpt #: 105 total cpu time spent up to now is 271.9 secs Computing kpt #: 106 total cpu time spent up to now is 274.1 secs Computing kpt #: 107 total cpu time spent up to now is 276.3 secs Computing kpt #: 108 total cpu time spent up to now is 278.5 secs Computing kpt #: 109 total cpu time spent up to now is 281.1 secs Computing kpt #: 110 total cpu time spent up to now is 283.2 secs Computing kpt #: 111 total cpu time spent up to now is 285.5 secs Computing kpt #: 112 total cpu time spent up to now is 287.7 secs Computing kpt #: 113 total cpu time spent up to now is 290.2 secs Computing kpt #: 114 total cpu time spent up to now is 292.6 secs Computing kpt #: 115 total cpu time spent up to now is 294.6 secs Computing kpt #: 116 total cpu time spent up to now is 296.8 secs Computing kpt #: 117 total cpu time spent up to now is 298.7 secs Computing kpt #: 118 total cpu time spent up to now is 300.7 secs Computing kpt #: 119 total cpu time spent up to now is 302.8 secs Computing kpt #: 120 total cpu time spent up to now is 304.8 secs Computing kpt #: 121 total cpu time spent up to now is 306.8 secs Computing kpt #: 122 total cpu time spent up to now is 308.7 secs Computing kpt #: 123 total cpu time spent up to now is 310.7 secs Computing kpt #: 124 total cpu time spent up to now is 312.7 secs Computing kpt #: 125 total cpu time spent up to now is 314.7 secs Computing kpt #: 126 total cpu time spent up to now is 316.8 secs Computing kpt #: 127 total cpu time spent up to now is 318.8 secs Computing kpt #: 128 total cpu time spent up to now is 320.7 secs Computing kpt #: 129 total cpu time spent up to now is 322.7 secs Computing kpt #: 130 total cpu time spent up to now is 324.7 secs Computing kpt #: 131 total cpu time spent up to now is 326.7 secs Computing kpt #: 132 total cpu time spent up to now is 328.7 secs Computing kpt #: 133 total cpu time spent up to now is 331.1 secs Computing kpt #: 134 total cpu time spent up to now is 333.0 secs Computing kpt #: 135 total cpu time spent up to now is 335.2 secs Computing kpt #: 136 total cpu time spent up to now is 337.2 secs Computing kpt #: 137 total cpu time spent up to now is 339.1 secs Computing kpt #: 138 total cpu time spent up to now is 341.1 secs Computing kpt #: 139 total cpu time spent up to now is 343.1 secs Computing kpt #: 140 total cpu time spent up to now is 345.2 secs Computing kpt #: 141 total cpu time spent up to now is 347.3 secs Computing kpt #: 142 total cpu time spent up to now is 349.4 secs Computing kpt #: 143 total cpu time spent up to now is 351.3 secs Computing kpt #: 144 total cpu time spent up to now is 353.6 secs Computing kpt #: 145 total cpu time spent up to now is 355.6 secs Computing kpt #: 146 total cpu time spent up to now is 357.5 secs Computing kpt #: 147 total cpu time spent up to now is 359.6 secs Computing kpt #: 148 total cpu time spent up to now is 361.6 secs Computing kpt #: 149 total cpu time spent up to now is 363.7 secs Computing kpt #: 150 total cpu time spent up to now is 365.6 secs Computing kpt #: 151 total cpu time spent up to now is 367.9 secs Computing kpt #: 152 total cpu time spent up to now is 369.9 secs Computing kpt #: 153 total cpu time spent up to now is 371.8 secs Computing kpt #: 154 total cpu time spent up to now is 373.8 secs Computing kpt #: 155 total cpu time spent up to now is 375.8 secs Computing kpt #: 156 total cpu time spent up to now is 377.9 secs Computing kpt #: 157 total cpu time spent up to now is 380.0 secs Computing kpt #: 158 total cpu time spent up to now is 382.0 secs Computing kpt #: 159 total cpu time spent up to now is 384.0 secs Computing kpt #: 160 total cpu time spent up to now is 386.0 secs Computing kpt #: 161 total cpu time spent up to now is 388.0 secs Computing kpt #: 162 total cpu time spent up to now is 390.0 secs Computing kpt #: 163 total cpu time spent up to now is 392.0 secs Computing kpt #: 164 total cpu time spent up to now is 394.0 secs Computing kpt #: 165 total cpu time spent up to now is 396.0 secs Computing kpt #: 166 total cpu time spent up to now is 398.3 secs Computing kpt #: 167 total cpu time spent up to now is 400.5 secs Computing kpt #: 168 total cpu time spent up to now is 402.9 secs Computing kpt #: 169 total cpu time spent up to now is 405.1 secs Computing kpt #: 170 total cpu time spent up to now is 407.5 secs Computing kpt #: 171 total cpu time spent up to now is 409.7 secs Computing kpt #: 172 total cpu time spent up to now is 411.9 secs Computing kpt #: 173 total cpu time spent up to now is 414.1 secs Computing kpt #: 174 total cpu time spent up to now is 416.7 secs Computing kpt #: 175 total cpu time spent up to now is 418.9 secs Computing kpt #: 176 total cpu time spent up to now is 421.4 secs Computing kpt #: 177 total cpu time spent up to now is 423.4 secs Computing kpt #: 178 total cpu time spent up to now is 425.3 secs Computing kpt #: 179 total cpu time spent up to now is 427.5 secs Computing kpt #: 180 total cpu time spent up to now is 429.4 secs Computing kpt #: 181 total cpu time spent up to now is 431.6 secs Computing kpt #: 182 total cpu time spent up to now is 433.7 secs Computing kpt #: 183 total cpu time spent up to now is 435.7 secs Computing kpt #: 184 total cpu time spent up to now is 437.8 secs Computing kpt #: 185 total cpu time spent up to now is 439.9 secs Computing kpt #: 186 total cpu time spent up to now is 441.8 secs Computing kpt #: 187 total cpu time spent up to now is 443.9 secs Computing kpt #: 188 total cpu time spent up to now is 445.8 secs Computing kpt #: 189 total cpu time spent up to now is 447.8 secs Computing kpt #: 190 total cpu time spent up to now is 449.7 secs Computing kpt #: 191 total cpu time spent up to now is 451.7 secs Computing kpt #: 192 total cpu time spent up to now is 453.7 secs Computing kpt #: 193 total cpu time spent up to now is 455.6 secs Computing kpt #: 194 total cpu time spent up to now is 457.7 secs Computing kpt #: 195 total cpu time spent up to now is 461.0 secs Computing kpt #: 196 total cpu time spent up to now is 464.0 secs Computing kpt #: 197 total cpu time spent up to now is 466.1 secs Computing kpt #: 198 total cpu time spent up to now is 468.1 secs Computing kpt #: 199 total cpu time spent up to now is 470.2 secs Computing kpt #: 200 total cpu time spent up to now is 472.1 secs Computing kpt #: 201 total cpu time spent up to now is 474.0 secs Computing kpt #: 202 total cpu time spent up to now is 476.0 secs Computing kpt #: 203 total cpu time spent up to now is 478.1 secs ethr = 2.38E-11, avg # of iterations = 20.2 total cpu time spent up to now is 478.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 8709 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.2003 -10.2003 -9.1630 -9.1630 -9.1520 -9.1520 -9.1520 -9.1520 -4.4793 -4.4793 -0.7156 -0.7156 -0.7156 -0.7156 -0.4767 -0.4767 0.1890 0.1890 0.1890 0.1890 1.0451 1.0451 1.3542 1.3542 1.6528 1.6528 1.6528 1.6528 2.3983 2.3983 2.3983 2.3983 3.2801 3.2801 5.8436 5.8436 5.9335 5.9335 5.9335 5.9335 k = 0.0000 0.0192-0.0000 ( 8709 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1998 -10.1998 -9.1633 -9.1633 -9.1525 -9.1525 -9.1520 -9.1520 -4.4785 -4.4785 -0.7172 -0.7172 -0.7149 -0.7149 -0.4775 -0.4775 0.1866 0.1866 0.1929 0.1929 1.0446 1.0446 1.3531 1.3531 1.6493 1.6493 1.6551 1.6551 2.3944 2.3944 2.3973 2.3973 3.2852 3.2852 5.8458 5.8458 5.9342 5.9342 5.9379 5.9379 k = 0.0000 0.0385-0.0000 ( 8701 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1984 -10.1984 -9.1642 -9.1642 -9.1538 -9.1538 -9.1519 -9.1519 -4.4762 -4.4762 -0.7202 -0.7202 -0.7142 -0.7142 -0.4798 -0.4798 0.1855 0.1855 0.1981 0.1981 1.0430 1.0430 1.3500 1.3500 1.6441 1.6441 1.6564 1.6564 2.3829 2.3829 2.3942 2.3942 3.3001 3.3001 5.8524 5.8524 5.9392 5.9392 5.9481 5.9481 k = 0.0000 0.0577-0.0000 ( 8697 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1960 -10.1960 -9.1662 -9.1662 -9.1554 -9.1554 -9.1518 -9.1518 -4.4723 -4.4723 -0.7251 -0.7251 -0.7133 -0.7133 -0.4836 -0.4836 0.1860 0.1860 0.2047 0.2047 1.0405 1.0405 1.3449 1.3449 1.6371 1.6371 1.6573 1.6573 2.3644 2.3644 2.3889 2.3889 3.3242 3.3242 5.8625 5.8625 5.9487 5.9487 5.9645 5.9645 k = 0.0000 0.0769-0.0000 ( 8677 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1927 -10.1927 -9.1701 -9.1701 -9.1566 -9.1566 -9.1517 -9.1517 -4.4670 -4.4670 -0.7320 -0.7320 -0.7121 -0.7121 -0.4887 -0.4887 0.1881 0.1881 0.2125 0.2125 1.0370 1.0370 1.3376 1.3376 1.6281 1.6281 1.6578 1.6578 2.3400 2.3400 2.3817 2.3817 3.3565 3.3565 5.8750 5.8750 5.9637 5.9637 5.9872 5.9872 k = 0.0000 0.0962-0.0000 ( 8665 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1885 -10.1885 -9.1758 -9.1758 -9.1573 -9.1573 -9.1515 -9.1515 -4.4602 -4.4602 -0.7409 -0.7409 -0.7106 -0.7106 -0.4948 -0.4948 0.1917 0.1917 0.2216 0.2216 1.0325 1.0325 1.3283 1.3283 1.6172 1.6172 1.6583 1.6583 2.3106 2.3106 2.3724 2.3724 3.3960 3.3960 5.8883 5.8883 5.9850 5.9850 6.0160 6.0160 k = 0.0000 0.1154-0.0000 ( 8645 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1834 -10.1834 -9.1832 -9.1832 -9.1575 -9.1575 -9.1513 -9.1513 -4.4522 -4.4522 -0.7519 -0.7519 -0.7089 -0.7089 -0.5017 -0.5017 0.1971 0.1971 0.2319 0.2319 1.0271 1.0271 1.3170 1.3170 1.6045 1.6045 1.6588 1.6588 2.2773 2.2773 2.3613 2.3613 3.4416 3.4416 5.9012 5.9012 6.0136 6.0136 6.0508 6.0508 k = 0.0000 0.1346-0.0000 ( 8649 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1775 -10.1775 -9.1921 -9.1921 -9.1576 -9.1576 -9.1510 -9.1510 -4.4429 -4.4429 -0.7650 -0.7650 -0.7069 -0.7069 -0.5092 -0.5092 0.2042 0.2042 0.2435 0.2435 1.0208 1.0208 1.3035 1.3035 1.5903 1.5903 1.6595 1.6595 2.2410 2.2410 2.3483 2.3483 3.4923 3.4923 5.9134 5.9134 6.0493 6.0493 6.0911 6.0911 k = 0.0000 0.1538-0.0000 ( 8657 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1708 -10.1708 -9.2023 -9.2023 -9.1575 -9.1575 -9.1508 -9.1508 -4.4325 -4.4325 -0.7802 -0.7802 -0.7047 -0.7047 -0.5170 -0.5170 0.2131 0.2131 0.2564 0.2564 1.0136 1.0136 1.2881 1.2881 1.5748 1.5748 1.6604 1.6604 2.2025 2.2025 2.3337 2.3337 3.5473 3.5473 5.9247 5.9247 6.0916 6.0916 6.1368 6.1368 k = 0.0000 0.1731-0.0000 ( 8665 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1634 -10.1634 -9.2135 -9.2135 -9.1573 -9.1573 -9.1505 -9.1505 -4.4212 -4.4212 -0.7972 -0.7972 -0.7023 -0.7023 -0.5249 -0.5249 0.2238 0.2238 0.2705 0.2705 1.0054 1.0054 1.2707 1.2707 1.5584 1.5584 1.6617 1.6617 2.1626 2.1626 2.3174 2.3174 3.6057 3.6057 5.9352 5.9352 6.1398 6.1398 6.1874 6.1874 k = 0.0000 0.1923-0.0000 ( 8689 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1553 -10.1553 -9.2257 -9.2257 -9.1571 -9.1571 -9.1502 -9.1502 -4.4091 -4.4091 -0.8160 -0.8160 -0.6998 -0.6998 -0.5328 -0.5328 0.2363 0.2363 0.2859 0.2859 0.9962 0.9962 1.2513 1.2513 1.5415 1.5415 1.6632 1.6632 2.1219 2.1219 2.2997 2.2997 3.6670 3.6670 5.9448 5.9448 6.1930 6.1930 6.2425 6.2425 k = 0.0000 0.2115-0.0000 ( 8669 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1466 -10.1466 -9.2387 -9.2387 -9.1569 -9.1569 -9.1499 -9.1499 -4.3963 -4.3963 -0.8363 -0.8363 -0.6972 -0.6972 -0.5404 -0.5404 0.2505 0.2505 0.3026 0.3026 0.9860 0.9860 1.2302 1.2302 1.5244 1.5244 1.6651 1.6651 2.0810 2.0810 2.2806 2.2806 3.7305 3.7305 5.9533 5.9533 6.2507 6.2507 6.3015 6.3015 k = 0.0000 0.2308-0.0000 ( 8661 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1374 -10.1374 -9.2523 -9.2523 -9.1566 -9.1566 -9.1495 -9.1495 -4.3830 -4.3830 -0.8577 -0.8577 -0.6945 -0.6945 -0.5478 -0.5478 0.2666 0.2666 0.3204 0.3204 0.9745 0.9745 1.2073 1.2073 1.5075 1.5075 1.6672 1.6672 2.0405 2.0405 2.2604 2.2604 3.7955 3.7955 5.9606 5.9606 6.3121 6.3121 6.3640 6.3640 k = 0.0000 0.2500-0.0000 ( 8662 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1277 -10.1277 -9.2664 -9.2664 -9.1563 -9.1563 -9.1492 -9.1492 -4.3695 -4.3695 -0.8799 -0.8799 -0.6917 -0.6917 -0.5549 -0.5549 0.2843 0.2843 0.3395 0.3395 0.9617 0.9617 1.1829 1.1829 1.4914 1.4914 1.6694 1.6694 2.0011 2.0011 2.2391 2.2391 3.8614 3.8614 5.9663 5.9663 6.3765 6.3765 6.4294 6.4294 k = 0.0000 0.2692-0.0000 ( 8670 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1178 -10.1178 -9.2808 -9.2808 -9.1559 -9.1559 -9.1488 -9.1488 -4.3559 -4.3559 -0.9025 -0.9025 -0.6890 -0.6890 -0.5616 -0.5616 0.3037 0.3037 0.3598 0.3598 0.9473 0.9473 1.1571 1.1571 1.4765 1.4765 1.6711 1.6711 1.9635 1.9635 2.2169 2.2169 3.9276 3.9276 5.9701 5.9701 6.4431 6.4431 6.4968 6.4968 k = 0.0000 0.2885-0.0000 ( 8698 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1077 -10.1077 -9.2953 -9.2953 -9.1556 -9.1556 -9.1485 -9.1485 -4.3424 -4.3424 -0.9252 -0.9252 -0.6863 -0.6863 -0.5679 -0.5679 0.3248 0.3248 0.3811 0.3811 0.9313 0.9313 1.1302 1.1302 1.4632 1.4632 1.6719 1.6719 1.9288 1.9288 2.1940 2.1940 3.9935 3.9935 5.9719 5.9719 6.5112 6.5112 6.5655 6.5655 k = 0.0000 0.3077-0.0000 ( 8698 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0976 -10.0976 -9.3097 -9.3097 -9.1553 -9.1553 -9.1482 -9.1482 -4.3292 -4.3292 -0.9474 -0.9474 -0.6837 -0.6837 -0.5739 -0.5739 0.3474 0.3474 0.4034 0.4034 0.9133 0.9133 1.1024 1.1024 1.4519 1.4519 1.6707 1.6707 1.8981 1.8981 2.1707 2.1707 4.0583 4.0583 5.9715 5.9715 6.5796 6.5796 6.6347 6.6347 k = 0.0000 0.3269-0.0000 ( 8706 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0876 -10.0876 -9.3238 -9.3238 -9.1550 -9.1550 -9.1479 -9.1479 -4.3165 -4.3165 -0.9688 -0.9688 -0.6811 -0.6811 -0.5794 -0.5794 0.3715 0.3715 0.4266 0.4266 0.8934 0.8934 1.0740 1.0740 1.4430 1.4430 1.6663 1.6663 1.8731 1.8731 2.1469 2.1469 4.1213 4.1213 5.9688 5.9688 6.6476 6.6476 6.7033 6.7033 k = 0.0000 0.3462-0.0000 ( 8710 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0778 -10.0778 -9.3373 -9.3373 -9.1547 -9.1547 -9.1476 -9.1476 -4.3045 -4.3045 -0.9890 -0.9890 -0.6787 -0.6787 -0.5846 -0.5846 0.3969 0.3969 0.4505 0.4505 0.8714 0.8714 1.0452 1.0452 1.4368 1.4368 1.6574 1.6574 1.8551 1.8551 2.1231 2.1231 4.1816 4.1816 5.9641 5.9641 6.7139 6.7139 6.7703 6.7703 k = 0.0000 0.3654-0.0000 ( 8702 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0686 -10.0686 -9.3500 -9.3500 -9.1545 -9.1545 -9.1473 -9.1473 -4.2934 -4.2934 -1.0078 -1.0078 -0.6764 -0.6764 -0.5892 -0.5892 0.4236 0.4236 0.4748 0.4748 0.8474 0.8474 1.0165 1.0165 1.4335 1.4335 1.6435 1.6435 1.8449 1.8449 2.0993 2.0993 4.2384 4.2384 5.9575 5.9575 6.7773 6.7773 6.8343 6.8343 k = 0.0000 0.3846-0.0000 ( 8694 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0600 -10.0600 -9.3617 -9.3617 -9.1542 -9.1542 -9.1471 -9.1471 -4.2833 -4.2833 -1.0247 -1.0247 -0.6743 -0.6743 -0.5934 -0.5934 0.4514 0.4514 0.4993 0.4993 0.8216 0.8216 0.9883 0.9883 1.4332 1.4332 1.6252 1.6252 1.8419 1.8419 2.0759 2.0759 4.2907 4.2907 5.9496 5.9496 6.8365 6.8365 6.8941 6.8941 k = 0.0000 0.4038-0.0000 ( 8702 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0523 -10.0523 -9.3722 -9.3722 -9.1540 -9.1540 -9.1469 -9.1469 -4.2746 -4.2746 -1.0396 -1.0396 -0.6724 -0.6724 -0.5971 -0.5971 0.4802 0.4802 0.5233 0.5233 0.7940 0.7940 0.9611 0.9611 1.4360 1.4360 1.6039 1.6039 1.8447 1.8447 2.0531 2.0531 4.3375 4.3375 5.9409 5.9409 6.8901 6.8901 6.9483 6.9483 k = 0.0000 0.4231-0.0000 ( 8706 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0456 -10.0456 -9.3811 -9.3811 -9.1538 -9.1538 -9.1467 -9.1467 -4.2671 -4.2671 -1.0520 -1.0520 -0.6708 -0.6708 -0.6003 -0.6003 0.5095 0.5095 0.5465 0.5465 0.7651 0.7651 0.9357 0.9357 1.4417 1.4417 1.5813 1.5813 1.8515 1.8515 2.0313 2.0313 4.3778 4.3778 5.9322 5.9322 6.9366 6.9366 6.9953 6.9953 k = 0.0000 0.4423-0.0000 ( 8706 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0402 -10.0402 -9.3883 -9.3883 -9.1537 -9.1537 -9.1466 -9.1466 -4.2612 -4.2612 -1.0620 -1.0620 -0.6694 -0.6694 -0.6028 -0.6028 0.5389 0.5389 0.5680 0.5680 0.7350 0.7350 0.9132 0.9132 1.4502 1.4502 1.5587 1.5587 1.8607 1.8607 2.0113 2.0113 4.4104 4.4104 5.9243 5.9243 6.9745 6.9745 7.0338 7.0338 k = 0.0000 0.4615-0.0000 ( 8710 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0362 -10.0362 -9.3936 -9.3936 -9.1536 -9.1536 -9.1465 -9.1465 -4.2569 -4.2569 -1.0692 -1.0692 -0.6684 -0.6684 -0.6047 -0.6047 0.5661 0.5661 0.5884 0.5884 0.7043 0.7043 0.8951 0.8951 1.4612 1.4612 1.5373 1.5373 1.8705 1.8705 1.9942 1.9942 4.4345 4.4345 5.9179 5.9179 7.0028 7.0028 7.0623 7.0623 k = 0.0000 0.4808-0.0000 ( 8714 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0338 -10.0338 -9.3968 -9.3968 -9.1535 -9.1535 -9.1464 -9.1464 -4.2543 -4.2543 -1.0736 -1.0736 -0.6678 -0.6678 -0.6058 -0.6058 0.5845 0.5845 0.6121 0.6121 0.6734 0.6734 0.8830 0.8830 1.4736 1.4736 1.5185 1.5185 1.8786 1.8786 1.9818 1.9818 4.4493 4.4493 5.9138 5.9138 7.0201 7.0201 7.0799 7.0799 k = 0.0000 0.5000-0.0000 ( 8722 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0329 -10.0329 -9.3979 -9.3979 -9.1535 -9.1535 -9.1464 -9.1464 -4.2535 -4.2535 -1.0750 -1.0750 -0.6676 -0.6676 -0.6062 -0.6062 0.5902 0.5902 0.6354 0.6354 0.6483 0.6483 0.8788 0.8788 1.4815 1.4815 1.5084 1.5084 1.8819 1.8819 1.9772 1.9772 4.4543 4.4543 5.9124 5.9124 7.0260 7.0260 7.0859 7.0859 k = 0.0000 0.5000-0.0000 ( 8722 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0329 -10.0329 -9.3979 -9.3979 -9.1535 -9.1535 -9.1464 -9.1464 -4.2535 -4.2535 -1.0750 -1.0750 -0.6676 -0.6676 -0.6062 -0.6062 0.5902 0.5902 0.6354 0.6354 0.6483 0.6483 0.8788 0.8788 1.4815 1.4815 1.5084 1.5084 1.8819 1.8819 1.9772 1.9772 4.4543 4.4543 5.9124 5.9124 7.0260 7.0260 7.0859 7.0859 k = 0.0192 0.5000-0.0000 ( 8718 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0326 -10.0326 -9.3978 -9.3975 -9.1540 -9.1536 -9.1467 -9.1467 -4.2539 -4.2530 -1.0813 -1.0700 -0.6740 -0.6620 -0.6192 -0.5931 0.5662 0.6031 0.6239 0.6308 0.6581 0.6669 0.8690 0.8889 1.4644 1.4983 1.5016 1.5161 1.8737 1.8911 1.9709 1.9829 4.4467 4.4624 5.9068 5.9225 7.0235 7.0271 7.0851 7.0854 k = 0.0385 0.5000-0.0000 ( 8700 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0317 -10.0316 -9.3973 -9.3966 -9.1552 -9.1544 -9.1477 -9.1475 -4.2543 -4.2525 -1.0886 -1.0663 -0.6816 -0.6574 -0.6315 -0.5805 0.5399 0.5879 0.6225 0.6319 0.6753 0.6950 0.8597 0.8992 1.4477 1.4953 1.5115 1.5272 1.8669 1.9015 1.9640 1.9879 4.4400 4.4710 5.9057 5.9370 7.0189 7.0269 7.0836 7.0836 k = 0.0577 0.5000-0.0000 ( 8704 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0301 -10.0300 -9.3963 -9.3952 -9.1570 -9.1560 -9.1492 -9.1489 -4.2547 -4.2519 -1.0968 -1.0641 -0.6903 -0.6536 -0.6424 -0.5688 0.5135 0.5644 0.6165 0.6432 0.6913 0.7280 0.8516 0.9098 1.4318 1.4896 1.5187 1.5435 1.8616 1.9128 1.9569 1.9924 4.4340 4.4800 5.9088 5.9559 7.0118 7.0253 7.0810 7.0819 k = 0.0769 0.5000-0.0000 ( 8702 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0278 -10.0277 -9.3948 -9.3934 -9.1595 -9.1583 -9.1513 -9.1507 -4.2550 -4.2514 -1.1057 -1.0638 -0.7001 -0.6515 -0.6506 -0.5584 0.4881 0.5389 0.6123 0.6533 0.7058 0.7628 0.8463 0.9208 1.4167 1.4848 1.5224 1.5616 1.8580 1.9251 1.9496 1.9964 4.4289 4.4892 5.9161 5.9788 7.0015 7.0220 7.0781 7.0808 k = 0.0962 0.5000-0.0000 ( 8706 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0250 -10.0249 -9.3929 -9.3912 -9.1627 -9.1615 -9.1538 -9.1528 -4.2553 -4.2508 -1.1152 -1.0653 -0.7104 -0.6586 -0.6485 -0.5494 0.4638 0.5123 0.6093 0.6616 0.7189 0.7943 0.8486 0.9324 1.4023 1.4809 1.5236 1.5796 1.8564 1.9382 1.9426 2.0000 4.4247 4.4983 5.9270 6.0055 6.9878 7.0167 7.0758 7.0808 k = 0.1154 0.5000-0.0000 ( 8706 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0216 -10.0214 -9.3905 -9.3884 -9.1667 -9.1656 -9.1566 -9.1553 -4.2555 -4.2502 -1.1252 -1.0689 -0.7208 -0.6639 -0.6472 -0.5419 0.4407 0.4849 0.6072 0.6672 0.7308 0.8119 0.8691 0.9450 1.3885 1.4782 1.5223 1.5966 1.8571 1.9361 1.9521 2.0033 4.4213 4.5071 5.9413 6.0355 6.9713 7.0093 7.0748 7.0818 k = 0.1346 0.5000-0.0000 ( 8706 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0177 -10.0175 -9.3877 -9.3853 -9.1715 -9.1704 -9.1598 -9.1580 -4.2556 -4.2497 -1.1356 -1.0745 -0.7305 -0.6676 -0.6468 -0.5360 0.4187 0.4570 0.6055 0.6694 0.7417 0.8187 0.9052 0.9587 1.3753 1.4769 1.5185 1.6117 1.8603 1.9306 1.9665 2.0065 4.4188 4.5155 5.9583 6.0681 6.9524 7.0003 7.0752 7.0839 k = 0.1538 0.5000-0.0000 ( 8698 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0132 -10.0130 -9.3845 -9.3817 -9.1770 -9.1759 -9.1633 -9.1610 -4.2556 -4.2491 -1.1463 -1.0822 -0.7393 -0.6698 -0.6473 -0.5316 0.3975 0.4291 0.6039 0.6678 0.7518 0.8247 0.9467 0.9737 1.3627 1.4768 1.5120 1.6244 1.8661 1.9266 1.9815 2.0096 4.4170 4.5231 5.9774 6.1026 6.9322 6.9905 7.0769 7.0867 k = 0.1731 0.5000-0.0000 ( 8706 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -10.0083 -10.0081 -9.3808 -9.3777 -9.1831 -9.1821 -9.1671 -9.1644 -4.2556 -4.2486 -1.1571 -1.0917 -0.7468 -0.6706 -0.6486 -0.5286 0.3772 0.4013 0.6022 0.6629 0.7613 0.8326 0.9898 0.9900 1.3510 1.4781 1.5029 1.6341 1.8748 1.9243 1.9967 2.0128 4.4159 4.5299 5.9978 6.1380 6.9117 6.9809 7.0797 7.0903 k = 0.1923 0.5000-0.0000 ( 8710 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -10.0030 -10.0027 -9.3767 -9.3733 -9.1897 -9.1888 -9.1712 -9.1681 -4.2555 -4.2482 -1.1680 -1.1027 -0.7530 -0.6701 -0.6507 -0.5268 0.3576 0.3740 0.6003 0.6553 0.7703 0.8423 1.0069 1.0339 1.3403 1.4806 1.4914 1.6408 1.8860 1.9239 2.0117 2.0164 4.4154 4.5357 6.0187 6.1730 6.8924 6.9726 7.0833 7.0943 k = 0.2115 0.5000-0.0000 ( 8710 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9973 -9.9970 -9.3723 -9.3686 -9.1968 -9.1959 -9.1757 -9.1722 -4.2553 -4.2477 -1.1788 -1.1150 -0.7580 -0.6683 -0.6536 -0.5262 0.3385 0.3474 0.5980 0.6460 0.7789 0.8528 1.0247 1.0778 1.3312 1.4777 1.4842 1.6445 1.8994 1.9255 2.0189 2.0278 4.4155 4.5403 6.0393 6.2062 6.8757 6.9666 7.0876 7.0988 k = 0.2308 0.5000-0.0000 ( 8714 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9914 -9.9911 -9.3675 -9.3635 -9.2042 -9.2033 -9.1804 -9.1766 -4.2551 -4.2473 -1.1895 -1.1282 -0.7618 -0.6655 -0.6572 -0.5266 0.3200 0.3218 0.5954 0.6357 0.7871 0.8635 1.0426 1.1209 1.3243 1.4625 1.4890 1.6456 1.9146 1.9290 2.0225 2.0427 4.4161 4.5435 6.0586 6.2358 6.8636 6.9638 7.0925 7.1036 k = 0.2500 0.5000-0.0000 ( 8708 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9853 -9.9849 -9.3623 -9.3581 -9.2119 -9.2110 -9.1855 -9.1813 -4.2548 -4.2470 -1.1999 -1.1420 -0.7646 -0.6616 -0.6614 -0.5277 0.2974 0.3020 0.5925 0.6251 0.7948 0.8736 1.0597 1.1625 1.3203 1.4461 1.4947 1.6446 1.9301 1.9351 2.0261 2.0571 4.4172 4.5454 6.0759 6.2598 6.8577 6.9649 7.0977 7.1086 k = 0.2692 0.5000-0.0000 ( 8696 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9790 -9.9787 -9.3568 -9.3523 -9.2197 -9.2188 -9.1908 -9.1864 -4.2544 -4.2467 -1.2099 -1.1560 -0.7664 -0.6661 -0.6569 -0.5296 0.2744 0.2846 0.5895 0.6146 0.8020 0.8824 1.0753 1.2019 1.3199 1.4296 1.5013 1.6420 1.9390 1.9500 2.0296 2.0708 4.4188 4.5459 6.0906 6.2767 6.8595 6.9704 7.1033 7.1137 k = 0.2885 0.5000-0.0000 ( 8688 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9727 -9.9724 -9.3511 -9.3463 -9.2275 -9.2267 -9.1964 -9.1918 -4.2540 -4.2464 -1.2194 -1.1699 -0.7674 -0.6714 -0.6515 -0.5320 0.2530 0.2678 0.5863 0.6046 0.8086 0.8897 1.0887 1.2374 1.3238 1.4142 1.5085 1.6384 1.9462 1.9678 2.0330 2.0835 4.4208 4.5450 6.1023 6.2855 6.8699 6.9802 7.1091 7.1188 k = 0.3077 0.5000-0.0000 ( 8684 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9664 -9.9661 -9.3451 -9.3400 -9.2353 -9.2344 -9.2022 -9.1974 -4.2535 -4.2462 -1.2284 -1.1834 -0.7675 -0.6770 -0.6455 -0.5348 0.2333 0.2516 0.5832 0.5953 0.8148 0.8951 1.0993 1.2664 1.3323 1.4029 1.5163 1.6341 1.9538 1.9859 2.0361 2.0951 4.4232 4.5428 6.1109 6.2863 6.8884 6.9940 7.1151 7.1239 k = 0.3269 0.5000-0.0000 ( 8678 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9603 -9.9600 -9.3388 -9.3335 -9.2428 -9.2419 -9.2083 -9.2033 -4.2530 -4.2461 -1.2366 -1.1964 -0.7670 -0.6830 -0.6391 -0.5381 0.2155 0.2363 0.5801 0.5869 0.8204 0.8986 1.1073 1.2839 1.3453 1.4004 1.5243 1.6293 1.9618 2.0037 2.0388 2.1054 4.4261 4.5393 6.1168 6.2801 6.9136 7.0112 7.1213 7.1290 k = 0.3462 0.5000-0.0000 ( 8672 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9545 -9.9542 -9.3323 -9.3268 -9.2500 -9.2491 -9.2146 -9.2094 -4.2525 -4.2460 -1.2441 -1.2086 -0.7658 -0.6891 -0.6324 -0.5416 0.1998 0.2218 0.5771 0.5796 0.8256 0.9002 1.1131 1.2862 1.3621 1.4104 1.5323 1.6238 1.9700 2.0211 2.0410 2.1142 4.4294 4.5346 6.1204 6.2687 6.9434 7.0305 7.1277 7.1340 k = 0.3654 0.5000-0.0000 ( 8672 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9490 -9.9487 -9.3257 -9.3200 -9.2567 -9.2558 -9.2211 -9.2158 -4.2519 -4.2461 -1.2506 -1.2199 -0.7640 -0.6954 -0.6255 -0.5455 0.1861 0.2083 0.5734 0.5743 0.8305 0.8999 1.1177 1.2770 1.3817 1.4293 1.5399 1.6177 1.9783 2.0377 2.0426 2.1214 4.4333 4.5289 6.1224 6.2536 6.9755 7.0505 7.1345 7.1388 k = 0.3846 0.5000-0.0000 ( 8676 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9440 -9.9438 -9.3189 -9.3131 -9.2628 -9.2618 -9.2277 -9.2223 -4.2513 -4.2461 -1.2563 -1.2302 -0.7616 -0.7018 -0.6186 -0.5496 0.1746 0.1959 0.5684 0.5715 0.8352 0.8980 1.1218 1.2622 1.4030 1.4513 1.5469 1.6108 1.9865 2.0433 2.0534 2.1269 4.4377 4.5224 6.1235 6.2365 7.0077 7.0697 7.1417 7.1436 k = 0.4038 0.5000-0.0000 ( 8676 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9395 -9.9393 -9.3121 -9.3061 -9.2683 -9.2672 -9.2344 -9.2290 -4.2507 -4.2463 -1.2608 -1.2393 -0.7587 -0.7081 -0.6117 -0.5540 0.1653 0.1847 0.5644 0.5690 0.8400 0.8947 1.1262 1.2452 1.4253 1.4729 1.5528 1.6028 1.9945 2.0432 2.0680 2.1305 4.4427 4.5152 6.1244 6.2188 7.0380 7.0864 7.1485 7.1496 k = 0.4231 0.5000-0.0000 ( 8680 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9357 -9.9356 -9.3053 -9.2991 -9.2729 -9.2716 -9.2410 -9.2357 -4.2501 -4.2465 -1.2643 -1.2473 -0.7553 -0.7144 -0.6049 -0.5586 0.1582 0.1748 0.5616 0.5665 0.8449 0.8903 1.1314 1.2277 1.4476 1.4922 1.5573 1.5938 2.0023 2.0422 2.0815 2.1323 4.4482 4.5075 6.1258 6.2013 7.0646 7.0996 7.1537 7.1578 k = 0.4423 0.5000-0.0000 ( 8676 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9327 -9.9326 -9.2986 -9.2924 -9.2765 -9.2751 -9.2475 -9.2424 -4.2495 -4.2468 -1.2666 -1.2539 -0.7515 -0.7205 -0.5983 -0.5635 0.1533 0.1664 0.5598 0.5643 0.8500 0.8851 1.1379 1.2107 1.4692 1.5085 1.5602 1.5837 2.0097 2.0402 2.0936 2.1323 4.4543 4.4996 6.1284 6.1849 7.0860 7.1087 7.1594 7.1656 k = 0.4615 0.5000-0.0000 ( 8680 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9305 -9.9304 -9.2925 -9.2866 -9.2789 -9.2773 -9.2534 -9.2490 -4.2490 -4.2471 -1.2677 -1.2593 -0.7472 -0.7264 -0.5919 -0.5687 0.1506 0.1596 0.5589 0.5623 0.8555 0.8794 1.1459 1.1947 1.4894 1.5203 1.5613 1.5731 2.0166 2.0373 2.1043 2.1303 4.4609 4.4915 6.1326 6.1702 7.1014 7.1143 7.1653 7.1716 k = 0.4808 0.5000-0.0000 ( 8678 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9291 -9.9290 -9.2876 -9.2839 -9.2788 -9.2780 -9.2578 -9.2547 -4.2485 -4.2475 -1.2676 -1.2634 -0.7425 -0.7321 -0.5857 -0.5741 0.1499 0.1545 0.5589 0.5607 0.8613 0.8733 1.1555 1.1801 1.5073 1.5256 1.5609 1.5643 2.0230 2.0334 2.1133 2.1264 4.4680 4.4834 6.1387 6.1575 7.1110 7.1166 7.1708 7.1747 k = 0.5000 0.5000-0.0000 ( 8724 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9286 -9.9286 -9.2848 -9.2848 -9.2777 -9.2777 -9.2584 -9.2584 -4.2480 -4.2480 -1.2661 -1.2661 -0.7375 -0.7375 -0.5797 -0.5797 0.1513 0.1513 0.5595 0.5595 0.8672 0.8672 1.1670 1.1670 1.5208 1.5208 1.5607 1.5607 2.0286 2.0286 2.1208 2.1208 4.4756 4.4756 6.1470 6.1470 7.1157 7.1157 7.1743 7.1743 k = 0.5000 0.5000-0.0000 ( 8724 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9286 -9.9286 -9.2848 -9.2848 -9.2777 -9.2777 -9.2584 -9.2584 -4.2480 -4.2480 -1.2661 -1.2661 -0.7375 -0.7375 -0.5797 -0.5797 0.1513 0.1513 0.5595 0.5595 0.8672 0.8672 1.1670 1.1670 1.5208 1.5208 1.5607 1.5607 2.0286 2.0286 2.1208 2.1208 4.4756 4.4756 6.1470 6.1470 7.1157 7.1157 7.1743 7.1743 k = 0.4865 0.4865-0.0000 ( 8682 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9291 -9.9290 -9.2875 -9.2839 -9.2788 -9.2782 -9.2578 -9.2547 -4.2485 -4.2475 -1.2675 -1.2634 -0.7425 -0.7321 -0.5856 -0.5741 0.1499 0.1545 0.5589 0.5607 0.8613 0.8733 1.1556 1.1800 1.5072 1.5258 1.5622 1.5630 2.0230 2.0334 2.1134 2.1264 4.4681 4.4834 6.1388 6.1574 7.1112 7.1165 7.1707 7.1748 k = 0.4730 0.4730-0.0000 ( 8690 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9304 -9.9304 -9.2916 -9.2855 -9.2800 -9.2784 -9.2534 -9.2488 -4.2490 -4.2471 -1.2677 -1.2594 -0.7471 -0.7265 -0.5918 -0.5687 0.1506 0.1594 0.5592 0.5621 0.8556 0.8792 1.1457 1.1948 1.4884 1.5220 1.5659 1.5682 2.0163 2.0373 2.1044 2.1306 4.4610 4.4911 6.1330 6.1699 7.1030 7.1136 7.1641 7.1720 k = 0.4595 0.4595-0.0000 ( 8684 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9327 -9.9326 -9.2964 -9.2898 -9.2793 -9.2778 -9.2473 -9.2420 -4.2496 -4.2469 -1.2665 -1.2541 -0.7513 -0.7207 -0.5980 -0.5637 0.1535 0.1659 0.5606 0.5636 0.8502 0.8848 1.1371 1.2113 1.4663 1.5129 1.5681 1.5752 2.0084 2.0399 2.0946 2.1337 4.4542 4.4983 6.1297 6.1844 7.0913 7.1068 7.1545 7.1658 k = 0.4459 0.4459-0.0000 ( 8692 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9359 -9.9357 -9.3011 -9.2945 -9.2779 -9.2765 -9.2404 -9.2349 -4.2503 -4.2467 -1.2639 -1.2475 -0.7551 -0.7148 -0.6044 -0.5588 0.1586 0.1735 0.5635 0.5650 0.8450 0.8895 1.1296 1.2291 1.4420 1.5011 1.5691 1.5816 1.9989 2.0395 2.0860 2.1362 4.4473 4.5042 6.1291 6.2007 7.0760 7.0962 7.1423 7.1561 k = 0.4324 0.4324-0.0000 ( 8682 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9400 -9.9398 -9.3054 -9.2988 -9.2759 -9.2748 -9.2334 -9.2276 -4.2511 -4.2468 -1.2599 -1.2397 -0.7585 -0.7090 -0.6107 -0.5543 0.1658 0.1820 0.5661 0.5683 0.8399 0.8930 1.1229 1.2475 1.4171 1.4874 1.5686 1.5870 1.9876 2.0328 2.0821 2.1387 4.4398 4.5079 6.1313 6.2186 7.0572 7.0816 7.1273 7.1428 k = 0.4189 0.4189-0.0000 ( 8682 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9449 -9.9447 -9.3089 -9.3025 -9.2736 -9.2725 -9.2263 -9.2205 -4.2522 -4.2472 -1.2545 -1.2305 -0.7613 -0.7033 -0.6167 -0.5499 0.1752 0.1911 0.5668 0.5752 0.8347 0.8947 1.1169 1.2647 1.3940 1.4724 1.5669 1.5921 1.9744 2.0191 2.0841 2.1417 4.4312 4.5088 6.1362 6.2378 7.0350 7.0630 7.1097 7.1258 k = 0.4054 0.4054-0.0000 ( 8674 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9507 -9.9505 -9.3117 -9.3054 -9.2709 -9.2699 -9.2194 -9.2135 -4.2535 -4.2479 -1.2475 -1.2199 -0.7637 -0.6981 -0.6222 -0.5458 0.1866 0.2004 0.5670 0.5847 0.8292 0.8939 1.1116 1.2761 1.3781 1.4565 1.5641 1.5975 1.9593 2.0007 2.0901 2.1454 4.4209 4.5060 6.1436 6.2579 7.0095 7.0404 7.0896 7.1051 k = 0.3919 0.3919-0.0000 ( 8672 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9574 -9.9572 -9.3136 -9.3074 -9.2678 -9.2669 -9.2127 -9.2069 -4.2552 -4.2491 -1.2390 -1.2081 -0.7656 -0.6936 -0.6269 -0.5418 0.1996 0.2095 0.5667 0.5968 0.8230 0.8899 1.1070 1.2746 1.3773 1.4400 1.5604 1.6040 1.9425 1.9795 2.0984 2.1503 4.4082 4.4987 6.1532 6.2785 6.9808 7.0138 7.0670 7.0806 k = 0.3784 0.3784-0.0000 ( 8688 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9649 -9.9646 -9.3145 -9.3084 -9.2644 -9.2635 -9.2063 -9.2005 -4.2573 -4.2508 -1.2289 -1.1948 -0.7670 -0.6903 -0.6302 -0.5381 0.2140 0.2181 0.5659 0.6119 0.8157 0.8823 1.1033 1.2602 1.3922 1.4235 1.5560 1.6121 1.9243 1.9566 2.1084 2.1562 4.3928 4.4867 6.1642 6.2988 6.9490 6.9833 7.0418 7.0524 k = 0.3649 0.3649-0.0000 ( 8692 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9732 -9.9729 -9.3143 -9.3084 -9.2606 -9.2598 -9.2002 -9.1945 -4.2600 -4.2532 -1.2172 -1.1801 -0.7679 -0.6884 -0.6318 -0.5344 0.2258 0.2292 0.5645 0.6298 0.8074 0.8707 1.1007 1.2406 1.4072 1.4159 1.5513 1.6222 1.9052 1.9327 2.1195 2.1632 4.3742 4.4695 6.1760 6.3180 6.9145 6.9491 7.0141 7.0207 k = 0.3514 0.3514-0.0000 ( 8674 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9822 -9.9819 -9.3132 -9.3074 -9.2566 -9.2557 -9.1946 -9.1889 -4.2633 -4.2563 -1.2037 -1.1641 -0.7683 -0.6882 -0.6314 -0.5309 0.2323 0.2447 0.5622 0.6503 0.7980 0.8555 1.0991 1.2210 1.3919 1.4438 1.5465 1.6348 1.8857 1.9085 2.1315 2.1713 4.3521 4.4470 6.1877 6.3352 6.8772 6.9113 6.9838 6.9857 k = 0.3378 0.3378-0.0000 ( 8666 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9918 -9.9916 -9.3110 -9.3054 -9.2523 -9.2514 -9.1893 -9.1837 -4.2673 -4.2603 -1.1886 -1.1466 -0.7682 -0.6894 -0.6292 -0.5275 0.2374 0.2596 0.5588 0.6724 0.7880 0.8377 1.0981 1.2038 1.3780 1.4735 1.5424 1.6498 1.8663 1.8843 2.1443 2.1804 4.3264 4.4194 6.1983 6.3495 6.8375 6.8703 6.9476 6.9509 k = 0.3243 0.3243-0.0000 ( 8670 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -10.0021 -10.0018 -9.3078 -9.3024 -9.2477 -9.2469 -9.1845 -9.1790 -4.2721 -4.2651 -1.1717 -1.1277 -0.7677 -0.6916 -0.6256 -0.5243 0.2411 0.2733 0.5536 0.6938 0.7786 0.8202 1.0972 1.1901 1.3663 1.5028 1.5404 1.6671 1.8477 1.8606 2.1577 2.1902 4.2970 4.3869 6.2068 6.3600 6.7955 6.8263 6.9069 6.9154 k = 0.3108 0.3108-0.0000 ( 8678 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -10.0128 -10.0125 -9.3037 -9.2984 -9.2430 -9.2421 -9.1801 -9.1747 -4.2777 -4.2708 -1.1532 -1.1075 -0.7667 -0.6943 -0.6211 -0.5212 0.2433 0.2850 0.5459 0.7078 0.7712 0.8100 1.0959 1.1802 1.3574 1.5219 1.5498 1.6868 1.8305 1.8376 2.1715 2.2007 4.2641 4.3499 6.2125 6.3658 6.7515 6.7796 6.8637 6.8772 k = 0.2973 0.2973-0.0000 ( 8682 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -10.0239 -10.0237 -9.2987 -9.2936 -9.2380 -9.2372 -9.1761 -9.1709 -4.2841 -4.2775 -1.1330 -1.0859 -0.7653 -0.6972 -0.6160 -0.5183 0.2440 0.2939 0.5348 0.7043 0.7677 0.8175 1.0936 1.1742 1.3519 1.5242 1.5767 1.7086 1.8155 1.8157 2.1857 2.2117 4.2278 4.3086 6.2146 6.3663 6.7055 6.7306 6.8186 6.8364 k = 0.2838 0.2838-0.0000 ( 8668 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -10.0354 -10.0352 -9.2928 -9.2879 -9.2329 -9.2321 -9.1726 -9.1675 -4.2915 -4.2852 -1.1112 -1.0632 -0.7636 -0.6998 -0.6106 -0.5156 0.2433 0.2997 0.5196 0.6845 0.7694 0.8418 1.0900 1.1717 1.3500 1.5232 1.6066 1.7323 1.7950 1.8038 2.2001 2.2232 4.1884 4.2636 6.2128 6.3611 6.6579 6.6798 6.7719 6.7931 k = 0.2703 0.2703-0.0000 ( 8672 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0470 -10.0469 -9.2862 -9.2815 -9.2277 -9.2269 -9.1694 -9.1646 -4.2997 -4.2938 -1.0879 -1.0393 -0.7615 -0.7022 -0.6050 -0.5131 0.2414 0.3020 0.5005 0.6567 0.7767 0.8745 1.0852 1.1723 1.3520 1.5227 1.6345 1.7578 1.7758 1.7972 2.2146 2.2351 4.1460 4.2152 6.2069 6.3503 6.6089 6.6276 6.7238 6.7471 k = 0.2568 0.2568-0.0000 ( 8670 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0588 -10.0587 -9.2790 -9.2744 -9.2225 -9.2216 -9.1667 -9.1620 -4.3087 -4.3033 -1.0633 -1.0145 -0.7591 -0.7042 -0.5994 -0.5109 0.2385 0.3011 0.4782 0.6256 0.7893 0.9110 1.0794 1.1757 1.3577 1.5233 1.6572 1.7578 1.7853 1.7984 2.2291 2.2471 4.1010 4.1641 6.1969 6.3340 6.5587 6.5745 6.6747 6.6987 k = 0.2432 0.2432-0.0000 ( 8684 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0706 -10.0705 -9.2712 -9.2668 -9.2172 -9.2163 -9.1644 -9.1599 -4.3185 -4.3136 -1.0375 -0.9889 -0.7565 -0.7058 -0.5937 -0.5090 0.2349 0.2971 0.4537 0.5930 0.8061 0.9489 1.0734 1.1813 1.3667 1.5252 1.6719 1.7415 1.8100 1.8143 2.2435 2.2593 4.0537 4.1106 6.1831 6.3128 6.5077 6.5208 6.6245 6.6480 k = 0.2297 0.2297-0.0000 ( 8686 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0824 -10.0823 -9.2630 -9.2587 -9.2119 -9.2110 -9.1623 -9.1581 -4.3290 -4.3246 -1.0108 -0.9628 -0.7538 -0.7071 -0.5880 -0.5074 0.2307 0.2907 0.4279 0.5599 0.8259 0.9864 1.0682 1.1889 1.3785 1.5285 1.6785 1.7268 1.8323 1.8449 2.2578 2.2716 4.0044 4.0551 6.1660 6.2873 6.4563 6.4671 6.5735 6.5953 k = 0.2162 0.2162-0.0000 ( 8678 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0939 -10.0938 -9.2544 -9.2504 -9.2066 -9.2057 -9.1607 -9.1566 -4.3402 -4.3363 -0.9835 -0.9365 -0.7509 -0.7080 -0.5822 -0.5061 0.2262 0.2823 0.4017 0.5269 0.8476 1.0195 1.0676 1.1982 1.3928 1.5334 1.6796 1.7137 1.8623 1.8773 2.2718 2.2838 3.9535 3.9981 6.1461 6.2584 6.4049 6.4139 6.5217 6.5410 k = 0.2027 0.2027-0.0000 ( 8668 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1053 -10.1052 -9.2456 -9.2418 -9.2014 -9.2005 -9.1593 -9.1555 -4.3518 -4.3484 -0.9558 -0.9102 -0.7480 -0.7086 -0.5763 -0.5051 0.2217 0.2726 0.3758 0.4944 0.8702 1.0361 1.0831 1.2089 1.4090 1.5397 1.6780 1.7020 1.8972 1.9112 2.2854 2.2958 3.9012 3.9400 6.1238 6.2269 6.3542 6.3616 6.4693 6.4855 k = 0.1892 0.1892-0.0000 ( 8678 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1162 -10.1162 -9.2368 -9.2331 -9.1963 -9.1954 -9.1581 -9.1546 -4.3638 -4.3609 -0.9281 -0.8845 -0.7451 -0.7090 -0.5701 -0.5044 0.2174 0.2620 0.3507 0.4625 0.8926 1.0371 1.1137 1.2207 1.4269 1.5474 1.6754 1.6918 1.9352 1.9469 2.2985 2.3075 3.8479 3.8811 6.0999 6.1934 6.3046 6.3107 6.4166 6.4292 k = 0.1757 0.1757-0.0000 ( 8682 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1268 -10.1267 -9.2279 -9.2244 -9.1914 -9.1905 -9.1572 -9.1539 -4.3760 -4.3736 -0.9007 -0.8596 -0.7421 -0.7092 -0.5636 -0.5039 0.2134 0.2510 0.3267 0.4317 0.9144 1.0347 1.1467 1.2333 1.4459 1.5563 1.6727 1.6829 1.9752 1.9841 2.3111 2.3189 3.7940 3.8219 6.0750 6.1586 6.2568 6.2616 6.3641 6.3729 k = 0.1622 0.1622-0.0000 ( 8684 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1369 -10.1368 -9.2192 -9.2159 -9.1867 -9.1858 -9.1565 -9.1535 -4.3882 -4.3863 -0.8741 -0.8360 -0.7393 -0.7094 -0.5566 -0.5034 0.2099 0.2402 0.3042 0.4020 0.9350 1.0323 1.1785 1.2465 1.4659 1.5662 1.6702 1.6753 2.0165 2.0228 2.3231 2.3299 3.7397 3.7628 6.0494 6.1232 6.2112 6.2147 6.3120 6.3172 k = 0.1486 0.1486-0.0000 ( 8694 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1464 -10.1464 -9.2107 -9.2076 -9.1822 -9.1812 -9.1559 -9.1532 -4.4003 -4.3988 -0.8486 -0.8142 -0.7365 -0.7095 -0.5491 -0.5029 0.2068 0.2298 0.2832 0.3736 0.9540 1.0306 1.2080 1.2600 1.4865 1.5769 1.6680 1.6690 2.0587 2.0628 2.3344 2.3403 3.6856 3.7042 6.0239 6.0875 6.1686 6.1705 6.2612 6.2627 k = 0.1351 0.1351-0.0000 ( 8694 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1553 -10.1553 -9.2025 -9.1997 -9.1779 -9.1770 -9.1555 -9.1530 -4.4122 -4.4109 -0.8248 -0.7944 -0.7339 -0.7096 -0.5410 -0.5021 0.2043 0.2203 0.2640 0.3468 0.9712 1.0298 1.2349 1.2735 1.5073 1.5882 1.6637 1.6661 2.1014 2.1036 2.3449 2.3500 3.6319 3.6466 5.9988 6.0522 6.1291 6.1293 6.2102 6.2121 k = 0.1216 0.1216-0.0000 ( 8686 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1635 -10.1635 -9.1949 -9.1923 -9.1739 -9.1729 -9.1551 -9.1530 -4.4235 -4.4226 -0.8029 -0.7769 -0.7314 -0.7097 -0.5324 -0.5008 0.2022 0.2118 0.2466 0.3217 0.9866 1.0298 1.2589 1.2866 1.5280 1.5996 1.6595 1.6646 2.1440 2.1450 2.3545 2.3591 3.5792 3.5904 5.9745 6.0177 6.0914 6.0932 6.1605 6.1653 k = 0.1081 0.1081-0.0000 ( 8674 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1710 -10.1710 -9.1878 -9.1855 -9.1702 -9.1692 -9.1548 -9.1530 -4.4342 -4.4335 -0.7833 -0.7619 -0.7290 -0.7099 -0.5234 -0.4990 0.2004 0.2046 0.2313 0.2984 1.0000 1.0308 1.2800 1.2992 1.5482 1.6108 1.6561 1.6632 2.1861 2.1862 2.3633 2.3673 3.5280 3.5362 5.9513 5.9848 6.0572 6.0609 6.1141 6.1216 k = 0.0946 0.0946-0.0000 ( 8674 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1777 -10.1777 -9.1815 -9.1795 -9.1668 -9.1658 -9.1544 -9.1530 -4.4440 -4.4436 -0.7663 -0.7493 -0.7268 -0.7102 -0.5143 -0.4966 0.1986 0.1989 0.2181 0.2770 1.0115 1.0323 1.2983 1.3109 1.5675 1.6216 1.6537 1.6620 2.2266 2.2270 2.3712 2.3747 3.4791 3.4848 5.9295 5.9540 6.0269 6.0322 6.0719 6.0814 k = 0.0811 0.0811-0.0000 ( 8666 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1836 -10.1836 -9.1760 -9.1744 -9.1636 -9.1627 -9.1541 -9.1530 -4.4529 -4.4526 -0.7520 -0.7391 -0.7247 -0.7107 -0.5054 -0.4935 0.1939 0.1976 0.2070 0.2577 1.0212 1.0344 1.3137 1.3216 1.5857 1.6314 1.6520 1.6608 2.2653 2.2659 2.3781 2.3811 3.4331 3.4368 5.9094 5.9261 6.0007 6.0071 6.0344 6.0453 k = 0.0676 0.0676-0.0000 ( 8662 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1886 -10.1886 -9.1715 -9.1703 -9.1606 -9.1599 -9.1537 -9.1529 -4.4607 -4.4605 -0.7403 -0.7310 -0.7228 -0.7112 -0.4972 -0.4899 0.1905 0.1962 0.1982 0.2405 1.0290 1.0367 1.3265 1.3310 1.6023 1.6399 1.6509 1.6597 2.3013 2.3020 2.3840 2.3866 3.3910 3.3932 5.8913 5.9015 5.9788 5.9857 6.0024 6.0137 k = 0.0541 0.0541-0.0000 ( 8674 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1928 -10.1928 -9.1680 -9.1673 -9.1578 -9.1573 -9.1532 -9.1527 -4.4672 -4.4671 -0.7313 -0.7249 -0.7210 -0.7118 -0.4901 -0.4861 0.1882 0.1919 0.1948 0.2255 1.0352 1.0391 1.3368 1.3390 1.6170 1.6468 1.6505 1.6585 2.3334 2.3340 2.3889 2.3910 3.3539 3.3551 5.8754 5.8809 5.9611 5.9678 5.9763 5.9870 k = 0.0405 0.0405-0.0000 ( 8690 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1961 -10.1961 -9.1656 -9.1652 -9.1554 -9.1552 -9.1528 -9.1525 -4.4724 -4.4724 -0.7246 -0.7204 -0.7194 -0.7126 -0.4842 -0.4825 0.1864 0.1885 0.1933 0.2129 1.0397 1.0414 1.3445 1.3455 1.6297 1.6506 1.6516 1.6573 2.3604 2.3609 2.3928 2.3944 3.3230 3.3235 5.8622 5.8646 5.9478 5.9535 5.9563 5.9654 k = 0.0270 0.0270-0.0000 ( 8700 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1984 -10.1984 -9.1641 -9.1640 -9.1535 -9.1535 -9.1524 -9.1523 -4.4762 -4.4762 -0.7200 -0.7179 -0.7175 -0.7134 -0.4800 -0.4795 0.1851 0.1877 0.1918 0.2025 1.0428 1.0433 1.3499 1.3502 1.6399 1.6510 1.6539 1.6564 2.3809 2.3813 2.3957 2.3968 3.2997 3.2998 5.8521 5.8529 5.9387 5.9427 5.9430 5.9492 k = 0.0135 0.0135-0.0000 ( 8711 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1998 -10.1998 -9.1633 -9.1632 -9.1524 -9.1524 -9.1521 -9.1521 -4.4785 -4.4785 -0.7172 -0.7165 -0.7159 -0.7145 -0.4775 -0.4775 0.1859 0.1881 0.1903 0.1946 1.0445 1.0446 1.3531 1.3532 1.6477 1.6518 1.6538 1.6554 2.3939 2.3940 2.3975 2.3981 3.2851 3.2851 5.8458 5.8459 5.9338 5.9353 5.9363 5.9386 k = 0.0000 0.0000 0.0000 ( 8709 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.2003 -10.2003 -9.1630 -9.1630 -9.1520 -9.1520 -9.1520 -9.1520 -4.4793 -4.4793 -0.7156 -0.7156 -0.7156 -0.7156 -0.4767 -0.4767 0.1890 0.1890 0.1890 0.1890 1.0451 1.0451 1.3542 1.3542 1.6528 1.6528 1.6528 1.6528 2.3983 2.3983 2.3983 2.3983 3.2801 3.2801 5.8436 5.8436 5.9335 5.9335 5.9335 5.9335 k = 0.0000 0.0000 0.0000 ( 8709 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.2003 -10.2003 -9.1630 -9.1630 -9.1520 -9.1520 -9.1520 -9.1520 -4.4793 -4.4793 -0.7156 -0.7156 -0.7156 -0.7156 -0.4767 -0.4767 0.1890 0.1890 0.1890 0.1890 1.0451 1.0451 1.3542 1.3542 1.6528 1.6528 1.6528 1.6528 2.3983 2.3983 2.3983 2.3983 3.2801 3.2801 5.8436 5.8436 5.9335 5.9335 5.9335 5.9335 k = 0.0111 0.0111 0.0111 ( 8715 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1998 -10.1998 -9.1632 -9.1632 -9.1523 -9.1523 -9.1522 -9.1521 -4.4785 -4.4785 -0.7172 -0.7163 -0.7163 -0.7144 -0.4775 -0.4775 0.1858 0.1891 0.1891 0.1949 1.0446 1.0446 1.3531 1.3531 1.6474 1.6529 1.6529 1.6554 2.3938 2.3938 2.3977 2.3983 3.2852 3.2852 5.8458 5.8458 5.9339 5.9358 5.9358 5.9387 k = 0.0222 0.0222 0.0222 ( 8700 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1984 -10.1984 -9.1640 -9.1640 -9.1533 -9.1533 -9.1526 -9.1525 -4.4762 -4.4762 -0.7190 -0.7182 -0.7182 -0.7135 -0.4798 -0.4798 0.1853 0.1894 0.1894 0.2032 1.0430 1.0430 1.3500 1.3500 1.6393 1.6533 1.6533 1.6553 2.3803 2.3803 2.3962 2.3974 3.3000 3.3000 5.8527 5.8527 5.9399 5.9425 5.9425 5.9493 k = 0.0333 0.0333 0.0333 ( 8685 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1960 -10.1960 -9.1652 -9.1652 -9.1548 -9.1548 -9.1534 -9.1533 -4.4723 -4.4723 -0.7217 -0.7217 -0.7210 -0.7130 -0.4834 -0.4834 0.1873 0.1899 0.1899 0.2142 1.0405 1.0405 1.3449 1.3449 1.6286 1.6525 1.6539 1.6539 2.3589 2.3589 2.3940 2.3958 3.3237 3.3237 5.8640 5.8640 5.9513 5.9536 5.9536 5.9652 k = 0.0444 0.0444 0.0444 ( 8673 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1927 -10.1927 -9.1671 -9.1671 -9.1568 -9.1568 -9.1545 -9.1543 -4.4670 -4.4670 -0.7268 -0.7268 -0.7234 -0.7130 -0.4881 -0.4881 0.1906 0.1906 0.1921 0.2276 1.0371 1.0371 1.3377 1.3377 1.6154 1.6473 1.6549 1.6549 2.3309 2.3309 2.3911 2.3933 3.3550 3.3550 5.8795 5.8795 5.9680 5.9692 5.9692 5.9861 k = 0.0556 0.0556 0.0556 ( 8655 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1885 -10.1885 -9.1698 -9.1698 -9.1591 -9.1591 -9.1558 -9.1556 -4.4604 -4.4604 -0.7338 -0.7338 -0.7261 -0.7135 -0.4934 -0.4934 0.1916 0.1916 0.1995 0.2436 1.0329 1.0329 1.3284 1.3284 1.6001 1.6397 1.6563 1.6563 2.2977 2.2977 2.3875 2.3902 3.3925 3.3925 5.8991 5.8991 5.9891 5.9891 5.9897 6.0119 k = 0.0667 0.0667 0.0667 ( 8661 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1833 -10.1833 -9.1732 -9.1732 -9.1616 -9.1616 -9.1575 -9.1572 -4.4525 -4.4525 -0.7429 -0.7429 -0.7291 -0.7146 -0.4990 -0.4990 0.1928 0.1928 0.2096 0.2620 1.0280 1.0280 1.3171 1.3171 1.5829 1.6302 1.6584 1.6584 2.2605 2.2605 2.3831 2.3863 3.4348 3.4348 5.9224 5.9224 6.0132 6.0132 6.0162 6.0420 k = 0.0778 0.0778 0.0778 ( 8676 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1773 -10.1773 -9.1775 -9.1775 -9.1642 -9.1642 -9.1594 -9.1591 -4.4435 -4.4435 -0.7544 -0.7544 -0.7325 -0.7163 -0.5046 -0.5046 0.1943 0.1943 0.2224 0.2827 1.0225 1.0225 1.3038 1.3038 1.5642 1.6190 1.6611 1.6611 2.2208 2.2208 2.3782 2.3817 3.4807 3.4807 5.9492 5.9492 6.0412 6.0412 6.0470 6.0761 k = 0.0889 0.0889 0.0889 ( 8667 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1705 -10.1705 -9.1826 -9.1826 -9.1669 -9.1669 -9.1616 -9.1612 -4.4336 -4.4336 -0.7682 -0.7682 -0.7365 -0.7189 -0.5099 -0.5099 0.1961 0.1961 0.2378 0.3058 1.0167 1.0167 1.2884 1.2884 1.5442 1.6064 1.6647 1.6647 2.1795 2.1795 2.3726 2.3765 3.5291 3.5291 5.9791 5.9791 6.0730 6.0730 6.0818 6.1138 k = 0.1000 0.1000 0.1000 ( 8673 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1629 -10.1629 -9.1884 -9.1884 -9.1696 -9.1696 -9.1640 -9.1636 -4.4229 -4.4229 -0.7842 -0.7842 -0.7410 -0.7224 -0.5148 -0.5148 0.1981 0.1981 0.2559 0.3313 1.0108 1.0108 1.2711 1.2711 1.5235 1.5929 1.6692 1.6692 2.1378 2.1378 2.3664 2.3706 3.5789 3.5789 6.0118 6.0118 6.1080 6.1080 6.1201 6.1545 k = 0.1111 0.1111 0.1111 ( 8676 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1545 -10.1545 -9.1948 -9.1948 -9.1725 -9.1725 -9.1666 -9.1662 -4.4117 -4.4117 -0.8022 -0.8022 -0.7461 -0.7269 -0.5193 -0.5193 0.2003 0.2003 0.2765 0.3589 1.0051 1.0051 1.2519 1.2519 1.5024 1.5787 1.6748 1.6748 2.0964 2.0964 2.3598 2.3642 3.6294 3.6294 6.0471 6.0471 6.1460 6.1460 6.1614 6.1977 k = 0.1222 0.1222 0.1222 ( 8676 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1454 -10.1454 -9.2016 -9.2016 -9.1756 -9.1756 -9.1695 -9.1690 -4.4001 -4.4001 -0.8218 -0.8218 -0.7519 -0.7324 -0.5237 -0.5237 0.2025 0.2025 0.2997 0.3886 0.9997 0.9997 1.2310 1.2310 1.4813 1.5643 1.6816 1.6816 2.0560 2.0560 2.3526 2.3573 3.6796 3.6796 6.0843 6.0843 6.1863 6.1863 6.2053 6.2429 k = 0.1333 0.1333 0.1333 ( 8670 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1357 -10.1357 -9.2089 -9.2089 -9.1788 -9.1788 -9.1726 -9.1721 -4.3884 -4.3884 -0.8426 -0.8426 -0.7585 -0.7390 -0.5283 -0.5283 0.2048 0.2048 0.3253 0.4204 0.9947 0.9947 1.2088 1.2088 1.4605 1.5500 1.6896 1.6896 2.0173 2.0173 2.3451 2.3500 3.7288 3.7288 6.1232 6.1232 6.2285 6.2285 6.2513 6.2897 k = 0.1444 0.1444 0.1444 ( 8664 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1254 -10.1254 -9.2164 -9.2164 -9.1821 -9.1821 -9.1758 -9.1753 -4.3768 -4.3768 -0.8640 -0.8640 -0.7660 -0.7468 -0.5332 -0.5332 0.2069 0.2069 0.3532 0.4541 0.9902 0.9902 1.1860 1.1860 1.4405 1.5362 1.6988 1.6988 1.9807 1.9807 2.3373 2.3424 3.7764 3.7764 6.1632 6.1632 6.2719 6.2719 6.2987 6.3374 k = 0.1556 0.1556 0.1556 ( 8658 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1146 -10.1146 -9.2241 -9.2241 -9.1856 -9.1856 -9.1792 -9.1787 -4.3656 -4.3656 -0.8855 -0.8855 -0.7744 -0.7557 -0.5389 -0.5389 0.2088 0.2088 0.3833 0.4896 0.9858 0.9858 1.1635 1.1635 1.4217 1.5231 1.7092 1.7092 1.9468 1.9468 2.3292 2.3345 3.8217 3.8217 6.2036 6.2036 6.3161 6.3161 6.3472 6.3855 k = 0.1667 0.1667 0.1667 ( 8634 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.1033 -10.1033 -9.2319 -9.2319 -9.1892 -9.1892 -9.1828 -9.1823 -4.3550 -4.3550 -0.9066 -0.9066 -0.7838 -0.7659 -0.5456 -0.5456 0.2103 0.2103 0.4156 0.5268 0.9809 0.9809 1.1428 1.1428 1.4043 1.5112 1.7207 1.7207 1.9158 1.9158 2.3210 2.3265 3.8642 3.8642 6.2437 6.2437 6.3604 6.3604 6.3961 6.4336 k = 0.1778 0.1778 0.1778 ( 8664 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0916 -10.0916 -9.2397 -9.2397 -9.1930 -9.1930 -9.1865 -9.1859 -4.3451 -4.3451 -0.9271 -0.9271 -0.7941 -0.7774 -0.5535 -0.5535 0.2112 0.2112 0.4497 0.5654 0.9745 0.9745 1.1255 1.1255 1.3887 1.5005 1.7329 1.7329 1.8881 1.8881 2.3127 2.3184 3.9031 3.9031 6.2830 6.2830 6.4043 6.4043 6.4450 6.4811 k = 0.1889 0.1889 0.1889 ( 8658 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0797 -10.0797 -9.2473 -9.2473 -9.1968 -9.1968 -9.1903 -9.1897 -4.3363 -4.3363 -0.9464 -0.9464 -0.8056 -0.7900 -0.5629 -0.5629 0.2113 0.2113 0.4856 0.6052 0.9653 0.9653 1.1139 1.1139 1.3752 1.4914 1.7452 1.7452 1.8645 1.8645 2.3044 2.3104 3.9382 3.9382 6.3206 6.3206 6.4473 6.4473 6.4935 6.5275 k = 0.2000 0.2000 0.2000 ( 8658 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0675 -10.0675 -9.2548 -9.2548 -9.2007 -9.2007 -9.1943 -9.1936 -4.3288 -4.3288 -0.9644 -0.9644 -0.8180 -0.8037 -0.5737 -0.5737 0.2105 0.2105 0.5230 0.6460 0.9530 0.9530 1.1092 1.1092 1.3640 1.4841 1.7562 1.7562 1.8462 1.8462 2.2962 2.3025 3.9687 3.9687 6.3558 6.3558 6.4888 6.4888 6.5408 6.5723 k = 0.2111 0.2111 0.2111 ( 8676 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -10.0553 -10.0553 -9.2620 -9.2620 -9.2047 -9.2047 -9.1982 -9.1976 -4.3226 -4.3226 -0.9808 -0.9808 -0.8315 -0.8186 -0.5860 -0.5860 0.2086 0.2086 0.5617 0.6875 0.9381 0.9381 1.1114 1.1114 1.3555 1.4787 1.7629 1.7629 1.8361 1.8361 2.2882 2.2949 3.9943 3.9943 6.3881 6.3881 6.5285 6.5285 6.5867 6.6151 k = 0.2222 0.2222 0.2222 ( 8679 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -10.0430 -10.0430 -9.2688 -9.2688 -9.2088 -9.2088 -9.2023 -9.2016 -4.3180 -4.3180 -0.9956 -0.9956 -0.8459 -0.8344 -0.5998 -0.5998 0.2055 0.2055 0.6014 0.7294 0.9223 0.9223 1.1198 1.1198 1.3498 1.4753 1.7618 1.7618 1.8374 1.8374 2.2805 2.2876 4.0146 4.0146 6.4170 6.4170 6.5658 6.5658 6.6305 6.6553 k = 0.2333 0.2333 0.2333 ( 8679 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -10.0308 -10.0308 -9.2752 -9.2752 -9.2128 -9.2128 -9.2063 -9.2057 -4.3151 -4.3151 -1.0086 -1.0086 -0.8612 -0.8512 -0.6150 -0.6150 0.2011 0.2011 0.6420 0.7712 0.9072 0.9072 1.1330 1.1330 1.3473 1.4741 1.7545 1.7545 1.8486 1.8486 2.2732 2.2808 4.0291 4.0291 6.4421 6.4421 6.6003 6.6003 6.6718 6.6925 k = 0.2444 0.2444 0.2444 ( 8673 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -10.0188 -10.0188 -9.2810 -9.2810 -9.2169 -9.2169 -9.2104 -9.2097 -4.3138 -4.3138 -1.0201 -1.0201 -0.8773 -0.8687 -0.6314 -0.6314 0.1954 0.1954 0.6830 0.8125 0.8941 0.8941 1.1502 1.1502 1.3482 1.4751 1.7448 1.7448 1.8654 1.8654 2.2665 2.2746 4.0377 4.0377 6.4635 6.4635 6.6318 6.6318 6.7100 6.7263 k = 0.2556 0.2556 0.2556 ( 8685 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -10.0070 -10.0070 -9.2862 -9.2862 -9.2209 -9.2209 -9.2144 -9.2138 -4.3144 -4.3144 -1.0300 -1.0300 -0.8942 -0.8869 -0.6488 -0.6488 0.1886 0.1886 0.7241 0.8528 0.8840 0.8840 1.1704 1.1704 1.3526 1.4784 1.7352 1.7352 1.8853 1.8853 2.2603 2.2690 4.0400 4.0400 6.4811 6.4811 6.6598 6.6598 6.7448 6.7562 k = 0.2667 0.2667 0.2667 ( 8679 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9956 -9.9956 -9.2907 -9.2907 -9.2249 -9.2249 -9.2185 -9.2178 -4.3167 -4.3167 -1.0387 -1.0387 -0.9116 -0.9056 -0.6670 -0.6670 0.1810 0.1810 0.7651 0.8774 0.8774 0.8916 1.1931 1.1931 1.3610 1.4840 1.7267 1.7267 1.9072 1.9072 2.2548 2.2642 4.0359 4.0359 6.4951 6.4951 6.6841 6.6841 6.7757 6.7819 k = 0.2778 0.2778 0.2778 ( 8685 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9846 -9.9846 -9.2945 -9.2945 -9.2289 -9.2289 -9.2224 -9.2218 -4.3207 -4.3207 -1.0464 -1.0464 -0.9295 -0.9247 -0.6858 -0.6858 0.1732 0.1732 0.8055 0.8746 0.8746 0.9283 1.2177 1.2177 1.3733 1.4919 1.7196 1.7196 1.9304 1.9304 2.2501 2.2603 4.0253 4.0253 6.5061 6.5061 6.7044 6.7044 6.8023 6.8031 k = 0.2889 0.2889 0.2889 ( 8691 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9741 -9.9741 -9.2976 -9.2976 -9.2328 -9.2328 -9.2263 -9.2257 -4.3264 -4.3264 -1.0534 -1.0534 -0.9478 -0.9440 -0.7049 -0.7049 0.1655 0.1655 0.8450 0.8755 0.8755 0.9625 1.2438 1.2438 1.3896 1.5020 1.7140 1.7140 1.9547 1.9547 2.2463 2.2573 4.0083 4.0083 6.5142 6.5142 6.7207 6.7207 6.8197 6.8244 k = 0.3000 0.3000 0.3000 ( 8685 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9643 -9.9643 -9.2998 -9.2998 -9.2366 -9.2366 -9.2302 -9.2295 -4.3335 -4.3335 -1.0600 -1.0600 -0.9662 -0.9634 -0.7240 -0.7240 0.1587 0.1587 0.8800 0.8800 0.8832 0.9938 1.2707 1.2707 1.4099 1.5144 1.7100 1.7100 1.9799 1.9799 2.2435 2.2553 3.9850 3.9850 6.5200 6.5200 6.7329 6.7329 6.8315 6.8416 k = 0.3111 0.3111 0.3111 ( 8676 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9551 -9.9551 -9.3013 -9.3013 -9.2403 -9.2403 -9.2339 -9.2333 -4.3420 -4.3420 -1.0665 -1.0665 -0.9846 -0.9827 -0.7431 -0.7431 0.1532 0.1532 0.8878 0.8878 0.9199 1.0221 1.2981 1.2981 1.4339 1.5287 1.7076 1.7076 2.0058 2.0058 2.2418 2.2544 3.9558 3.9558 6.5239 6.5239 6.7410 6.7410 6.8385 6.8539 k = 0.3222 0.3222 0.3222 ( 8685 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9466 -9.9466 -9.3020 -9.3020 -9.2439 -9.2439 -9.2375 -9.2369 -4.3517 -4.3517 -1.0732 -1.0732 -1.0030 -1.0017 -0.7620 -0.7620 0.1495 0.1495 0.8988 0.8988 0.9546 1.0473 1.3255 1.3255 1.4609 1.5450 1.7067 1.7067 2.0322 2.0322 2.2413 2.2547 3.9209 3.9209 6.5260 6.5260 6.7453 6.7453 6.8409 6.8612 k = 0.3333 0.3333 0.3333 ( 8676 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9388 -9.9388 -9.3020 -9.3020 -9.2473 -9.2473 -9.2409 -9.2404 -4.3623 -4.3623 -1.0803 -1.0803 -1.0210 -1.0204 -0.7804 -0.7804 0.1480 0.1480 0.9125 0.9125 0.9872 1.0697 1.3524 1.3524 1.4903 1.5630 1.7073 1.7073 2.0590 2.0590 2.2420 2.2562 3.8809 3.8809 6.5267 6.5267 6.7462 6.7462 6.8389 6.8638 k = 0.3444 0.3444 0.3444 ( 8673 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9317 -9.9317 -9.3012 -9.3012 -9.2506 -9.2506 -9.2442 -9.2437 -4.3737 -4.3737 -1.0878 -1.0878 -1.0387 -1.0386 -0.7984 -0.7984 0.1488 0.1488 0.9288 0.9288 1.0174 1.0896 1.3784 1.3784 1.5213 1.5824 1.7093 1.7093 2.0859 2.0859 2.2440 2.2589 3.8364 3.8364 6.5260 6.5260 6.7441 6.7441 6.8330 6.8618 k = 0.3556 0.3556 0.3556 ( 8655 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9254 -9.9254 -9.2999 -9.2999 -9.2536 -9.2536 -9.2474 -9.2469 -4.3857 -4.3857 -1.0959 -1.0959 -1.0561 -1.0557 -0.8157 -0.8157 0.1520 0.1520 0.9473 0.9473 1.0451 1.1071 1.4032 1.4032 1.5530 1.6028 1.7127 1.7127 2.1129 2.1129 2.2474 2.2627 3.7882 3.7882 6.5239 6.5239 6.7395 6.7395 6.8235 6.8556 k = 0.3667 0.3667 0.3667 ( 8678 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.9198 -9.9198 -9.2981 -9.2981 -9.2566 -9.2566 -9.2503 -9.2499 -4.3979 -4.3979 -1.1044 -1.1044 -1.0728 -1.0721 -0.8324 -0.8324 0.1574 0.1574 0.9678 0.9678 1.0703 1.1226 1.4263 1.4263 1.5846 1.6238 1.7173 1.7173 2.1396 2.1396 2.2521 2.2677 3.7371 3.7371 6.5206 6.5206 6.7331 6.7331 6.8112 6.8457 k = 0.3778 0.3778 0.3778 ( 8684 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.9149 -9.9149 -9.2958 -9.2958 -9.2592 -9.2592 -9.2531 -9.2527 -4.4102 -4.4102 -1.1132 -1.1132 -1.0886 -1.0877 -0.8484 -0.8484 0.1647 0.1647 0.9901 0.9901 1.0929 1.1364 1.4474 1.4474 1.6153 1.6450 1.7230 1.7230 2.1657 2.1657 2.2580 2.2738 3.6840 3.6840 6.5159 6.5159 6.7256 6.7256 6.7966 6.8327 k = 0.3889 0.3889 0.3889 ( 8672 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.9107 -9.9107 -9.2932 -9.2932 -9.2617 -9.2617 -9.2557 -9.2553 -4.4223 -4.4223 -1.1221 -1.1221 -1.1034 -1.1023 -0.8635 -0.8635 0.1736 0.1736 1.0138 1.0138 1.1131 1.1487 1.4662 1.4662 1.6444 1.6659 1.7297 1.7297 2.1912 2.1912 2.2651 2.2807 3.6300 3.6300 6.5099 6.5099 6.7176 6.7176 6.7805 6.8172 k = 0.4000 0.4000 0.4000 ( 8672 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.9070 -9.9070 -9.2905 -9.2905 -9.2639 -9.2639 -9.2580 -9.2577 -4.4340 -4.4340 -1.1310 -1.1310 -1.1171 -1.1159 -0.8776 -0.8776 0.1835 0.1835 1.0385 1.0385 1.1308 1.1596 1.4825 1.4825 1.6716 1.6862 1.7370 1.7370 2.2155 2.2155 2.2733 2.2882 3.5760 3.5760 6.5027 6.5027 6.7097 6.7097 6.7635 6.8000 k = 0.4111 0.4111 0.4111 ( 8687 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.9040 -9.9040 -9.2877 -9.2877 -9.2658 -9.2658 -9.2602 -9.2598 -4.4451 -4.4451 -1.1396 -1.1396 -1.1295 -1.1284 -0.8907 -0.8907 0.1940 0.1940 1.0639 1.0639 1.1463 1.1691 1.4962 1.4962 1.6962 1.7054 1.7448 1.7448 2.2385 2.2385 2.2821 2.2963 3.5231 3.5231 6.4945 6.4945 6.7022 6.7022 6.7463 6.7817 k = 0.4222 0.4222 0.4222 ( 8672 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.9014 -9.9014 -9.2851 -9.2851 -9.2674 -9.2674 -9.2620 -9.2618 -4.4554 -4.4554 -1.1478 -1.1478 -1.1407 -1.1396 -0.9026 -0.9026 0.2045 0.2045 1.0894 1.0894 1.1595 1.1775 1.5074 1.5074 1.7180 1.7231 1.7528 1.7528 2.2598 2.2598 2.2914 2.3044 3.4727 3.4727 6.4856 6.4856 6.6955 6.6955 6.7298 6.7630 k = 0.4333 0.4333 0.4333 ( 8672 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.8993 -9.8993 -9.2828 -9.2828 -9.2686 -9.2686 -9.2637 -9.2634 -4.4647 -4.4647 -1.1553 -1.1553 -1.1505 -1.1495 -0.9132 -0.9132 0.2147 0.2147 1.1143 1.1143 1.1708 1.1846 1.5161 1.5161 1.7369 1.7390 1.7605 1.7605 2.2790 2.2790 2.3007 2.3123 3.4257 3.4257 6.4764 6.4764 6.6897 6.6897 6.7144 6.7447 k = 0.4444 0.4444 0.4444 ( 8657 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.8976 -9.8976 -9.2809 -9.2809 -9.2693 -9.2693 -9.2651 -9.2649 -4.4728 -4.4728 -1.1619 -1.1619 -1.1589 -1.1580 -0.9224 -0.9224 0.2239 0.2239 1.1378 1.1378 1.1802 1.1906 1.5225 1.5225 1.7528 1.7529 1.7678 1.7678 2.2960 2.2960 2.3097 2.3197 3.3834 3.3834 6.4675 6.4675 6.6850 6.6850 6.7009 6.7274 k = 0.4556 0.4556 0.4556 ( 8642 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.8963 -9.8963 -9.2797 -9.2797 -9.2695 -9.2695 -9.2663 -9.2661 -4.4797 -4.4797 -1.1675 -1.1675 -1.1658 -1.1650 -0.9300 -0.9300 0.2320 0.2320 1.1591 1.1591 1.1878 1.1954 1.5268 1.5268 1.7646 1.7655 1.7743 1.7743 2.3102 2.3102 2.3180 2.3261 3.3469 3.3469 6.4594 6.4594 6.6812 6.6812 6.6896 6.7117 k = 0.4667 0.4667 0.4667 ( 8636 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.8953 -9.8953 -9.2790 -9.2790 -9.2692 -9.2692 -9.2672 -9.2670 -4.4851 -4.4851 -1.1720 -1.1720 -1.1712 -1.1706 -0.9361 -0.9361 0.2386 0.2386 1.1771 1.1771 1.1937 1.1990 1.5295 1.5295 1.7740 1.7753 1.7796 1.7796 2.3216 2.3216 2.3251 2.3313 3.3172 3.3172 6.4526 6.4526 6.6784 6.6784 6.6811 6.6982 k = 0.4778 0.4778 0.4778 ( 8630 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.8946 -9.8946 -9.2787 -9.2787 -9.2688 -9.2688 -9.2678 -9.2677 -4.4891 -4.4891 -1.1753 -1.1753 -1.1751 -1.1746 -0.9405 -0.9405 0.2434 0.2434 1.1908 1.1908 1.1981 1.2014 1.5310 1.5310 1.7809 1.7820 1.7836 1.7836 2.3299 2.3299 2.3307 2.3349 3.2953 3.2953 6.4473 6.4473 6.6757 6.6764 6.6764 6.6874 k = 0.4889 0.4889 0.4889 ( 8624 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.8942 -9.8942 -9.2787 -9.2787 -9.2684 -9.2684 -9.2682 -9.2681 -4.4915 -4.4915 -1.1773 -1.1773 -1.1773 -1.1771 -0.9432 -0.9432 0.2464 0.2464 1.1995 1.1995 1.2010 1.2026 1.5317 1.5317 1.7852 1.7859 1.7861 1.7861 2.3346 2.3350 2.3350 2.3367 3.2819 3.2819 6.4441 6.4441 6.6736 6.6752 6.6752 6.6795 k = 0.5000 0.5000 0.5000 ( 8552 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.8941 -9.8941 -9.2786 -9.2786 -9.2683 -9.2683 -9.2683 -9.2683 -4.4923 -4.4923 -1.1780 -1.1780 -1.1780 -1.1780 -0.9440 -0.9440 0.2474 0.2474 1.2025 1.2025 1.2025 1.2025 1.5319 1.5319 1.7869 1.7869 1.7869 1.7869 2.3367 2.3367 2.3367 2.3367 3.2774 3.2774 6.4430 6.4430 6.6749 6.6749 6.6749 6.6749 k = 0.5000 0.5000 0.5000 ( 8552 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.8941 -9.8941 -9.2786 -9.2786 -9.2683 -9.2683 -9.2683 -9.2683 -4.4923 -4.4923 -1.1780 -1.1780 -1.1780 -1.1780 -0.9440 -0.9440 0.2474 0.2474 1.2025 1.2025 1.2025 1.2025 1.5319 1.5319 1.7869 1.7869 1.7869 1.7869 2.3367 2.3367 2.3367 2.3367 3.2774 3.2774 6.4430 6.4430 6.6749 6.6749 6.6749 6.6749 k = 0.4865 0.5000 0.4865 ( 8624 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.8942 -9.8942 -9.2787 -9.2787 -9.2684 -9.2684 -9.2682 -9.2681 -4.4915 -4.4915 -1.1776 -1.1774 -1.1772 -1.1770 -0.9432 -0.9432 0.2464 0.2464 1.1992 1.1999 1.2011 1.2025 1.5316 1.5318 1.7852 1.7857 1.7861 1.7863 2.3346 2.3348 2.3353 2.3367 3.2818 3.2819 6.4440 6.4441 6.6734 6.6748 6.6760 6.6794 k = 0.4730 0.5000 0.4730 ( 8636 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.8946 -9.8946 -9.2788 -9.2786 -9.2688 -9.2687 -9.2679 -9.2677 -4.4892 -4.4892 -1.1761 -1.1759 -1.1745 -1.1741 -0.9406 -0.9405 0.2434 0.2436 1.1900 1.1921 1.1983 1.2012 1.5305 1.5316 1.7806 1.7815 1.7839 1.7844 2.3296 2.3307 2.3307 2.3347 3.2949 3.2953 6.4470 6.4475 6.6734 6.6775 6.6776 6.6872 k = 0.4595 0.5000 0.4595 ( 8640 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.8953 -9.8953 -9.2791 -9.2786 -9.2696 -9.2690 -9.2673 -9.2670 -4.4853 -4.4852 -1.1738 -1.1732 -1.1700 -1.1693 -0.9363 -0.9361 0.2384 0.2390 1.1749 1.1801 1.1941 1.1985 1.5278 1.5313 1.7734 1.7742 1.7804 1.7810 2.3215 2.3230 2.3249 2.3308 3.3162 3.3173 6.4515 6.4530 6.6742 6.6797 6.6839 6.6982 k = 0.4459 0.5000 0.4459 ( 8640 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.8962 -9.8962 -9.2799 -9.2786 -9.2707 -9.2693 -9.2663 -9.2659 -4.4799 -4.4798 -1.1706 -1.1697 -1.1638 -1.1627 -0.9304 -0.9298 0.2316 0.2328 1.1545 1.1649 1.1887 1.1946 1.5231 1.5305 1.7639 1.7640 1.7757 1.7762 2.3105 2.3125 2.3173 2.3252 3.3450 3.3475 6.4569 6.4605 6.6761 6.6822 6.6939 6.7122 k = 0.4324 0.5000 0.4324 ( 8646 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.8975 -9.8975 -9.2812 -9.2787 -9.2721 -9.2693 -9.2649 -9.2643 -4.4731 -4.4729 -1.1666 -1.1652 -1.1559 -1.1544 -0.9230 -0.9218 0.2230 0.2253 1.1297 1.1472 1.1819 1.1893 1.5159 1.5286 1.7508 1.7524 1.7697 1.7702 2.2971 2.2993 2.3080 2.3179 3.3804 3.3850 6.4624 6.4696 6.6794 6.6851 6.7070 6.7288 k = 0.4189 0.5000 0.4189 ( 8670 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.8990 -9.8990 -9.2831 -9.2790 -9.2736 -9.2692 -9.2630 -9.2624 -4.4650 -4.4648 -1.1621 -1.1599 -1.1465 -1.1443 -0.9141 -0.9120 0.2130 0.2169 1.1015 1.1282 1.1740 1.1829 1.5059 1.5249 1.7349 1.7395 1.7627 1.7631 2.2815 2.2837 2.2974 2.3092 3.4217 3.4291 6.4674 6.4797 6.6845 6.6886 6.7232 6.7476 k = 0.4054 0.5000 0.4054 ( 8670 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.9010 -9.9009 -9.2855 -9.2799 -9.2748 -9.2689 -9.2607 -9.2600 -4.4558 -4.4554 -1.1573 -1.1540 -1.1357 -1.1325 -0.9039 -0.9004 0.2018 0.2077 1.0708 1.1086 1.1648 1.1752 1.4928 1.5184 1.7164 1.7260 1.7546 1.7549 2.2642 2.2663 2.2856 2.2991 3.4678 3.4787 6.4711 6.4902 6.6917 6.6927 6.7418 6.7680 k = 0.3919 0.5000 0.3919 ( 8694 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.9032 -9.9032 -9.2883 -9.2819 -9.2751 -9.2683 -9.2579 -9.2572 -4.4456 -4.4449 -1.1523 -1.1475 -1.1236 -1.1193 -0.8923 -0.8871 0.1897 0.1983 1.0387 1.0890 1.1546 1.1665 1.4765 1.5081 1.6955 1.7127 1.7455 1.7457 2.2456 2.2472 2.2726 2.2878 3.5179 3.5330 6.4727 6.5005 6.6979 6.7012 6.7623 6.7896 k = 0.3784 0.5000 0.3784 ( 8682 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.9059 -9.9058 -9.2916 -9.2847 -9.2746 -9.2674 -9.2548 -9.2540 -4.4345 -4.4336 -1.1474 -1.1406 -1.1102 -1.1047 -0.8795 -0.8720 0.1773 0.1891 1.0059 1.0699 1.1433 1.1568 1.4570 1.4933 1.6726 1.7005 1.7355 1.7358 2.2260 2.2268 2.2589 2.2756 3.5711 3.5910 6.4719 6.5099 6.7042 6.7132 6.7841 6.8117 k = 0.3649 0.5000 0.3649 ( 8686 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.9089 -9.9089 -9.2952 -9.2882 -9.2735 -9.2661 -9.2513 -9.2505 -4.4227 -4.4214 -1.1428 -1.1335 -1.0958 -1.0889 -0.8656 -0.8552 0.1650 0.1805 0.9730 1.0520 1.1311 1.1461 1.4343 1.4735 1.6482 1.6901 1.7245 1.7251 2.2054 2.2058 2.2444 2.2624 3.6267 3.6519 6.4683 6.5176 6.7119 6.7275 6.8065 6.8339 k = 0.3514 0.5000 0.3514 ( 8670 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.9124 -9.9123 -9.2992 -9.2921 -9.2719 -9.2645 -9.2474 -9.2466 -4.4103 -4.4087 -1.1387 -1.1264 -1.0804 -1.0720 -0.8506 -0.8368 0.1532 0.1728 0.9406 1.0354 1.1180 1.1346 1.4084 1.4486 1.6226 1.6818 1.7127 1.7138 2.1834 2.1852 2.2293 2.2486 3.6838 3.7147 6.4620 6.5231 6.7210 6.7438 6.8289 6.8555 k = 0.3378 0.5000 0.3378 ( 8682 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.9163 -9.9162 -9.3035 -9.2964 -9.2698 -9.2624 -9.2433 -9.2425 -4.3976 -4.3957 -1.1355 -1.1195 -1.0641 -1.0543 -0.8346 -0.8167 0.1426 0.1666 0.9093 1.0204 1.1042 1.1223 1.3793 1.4190 1.5965 1.6755 1.7001 1.7019 2.1609 2.1645 2.2139 2.2341 3.7417 3.7786 6.4529 6.5258 6.7316 6.7618 6.8505 6.8762 k = 0.3243 0.5000 0.3243 ( 8684 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9206 -9.9204 -9.3080 -9.3010 -9.2671 -9.2598 -9.2389 -9.2381 -4.3848 -4.3824 -1.1333 -1.1131 -1.0470 -1.0358 -0.8178 -0.7953 0.1336 0.1622 0.8794 1.0073 1.0896 1.1092 1.3473 1.3855 1.5703 1.6710 1.6867 1.6896 2.1382 2.1439 2.1982 2.2191 3.7998 3.8430 6.4412 6.5256 6.7434 6.7811 6.8709 6.8957 k = 0.3108 0.5000 0.3108 ( 8688 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9253 -9.9251 -9.3128 -9.3059 -9.2639 -9.2567 -9.2343 -9.2335 -4.3719 -4.3690 -1.1321 -1.1072 -1.0292 -1.0167 -0.8002 -0.7725 0.1266 0.1598 0.8513 0.9959 1.0744 1.0955 1.3126 1.3488 1.5445 1.6679 1.6727 1.6769 2.1154 2.1233 2.1825 2.2038 3.8574 3.9071 6.4269 6.5223 6.7561 6.8012 6.8897 6.9138 k = 0.2973 0.5000 0.2973 ( 8688 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9303 -9.9301 -9.3178 -9.3110 -9.2602 -9.2531 -9.2296 -9.2287 -4.3593 -4.3559 -1.1320 -1.1020 -1.0108 -0.9972 -0.7821 -0.7487 0.1221 0.1597 0.8251 0.9864 1.0587 1.0811 1.2756 1.3096 1.5195 1.6580 1.6640 1.6662 2.0927 2.1030 2.1667 2.1882 3.9140 3.9704 6.4101 6.5158 6.7692 6.8217 6.9064 6.9303 k = 0.2838 0.5000 0.2838 ( 8690 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9358 -9.9355 -9.3229 -9.3163 -9.2559 -9.2490 -9.2246 -9.2238 -4.3470 -4.3431 -1.1330 -1.0976 -0.9920 -0.9773 -0.7637 -0.7241 0.1205 0.1621 0.8011 0.9788 1.0425 1.0661 1.2366 1.2688 1.4956 1.6430 1.6510 1.6652 2.0702 2.0830 2.1512 2.1724 3.9690 4.0321 6.3909 6.5060 6.7824 6.8424 6.9210 6.9454 k = 0.2703 0.5000 0.2703 ( 8684 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9415 -9.9413 -9.3281 -9.3217 -9.2511 -9.2444 -9.2196 -9.2187 -4.3352 -4.3307 -1.1348 -1.0941 -0.9727 -0.9572 -0.7451 -0.6990 0.1220 0.1668 0.7796 0.9727 1.0258 1.0506 1.1963 1.2271 1.4732 1.6276 1.6381 1.6651 2.0481 2.0632 2.1360 2.1565 4.0219 4.0917 6.3693 6.4928 6.7954 6.8629 6.9335 6.9592 k = 0.2568 0.5000 0.2568 ( 8672 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9475 -9.9472 -9.3334 -9.3273 -9.2458 -9.2393 -9.2145 -9.2136 -4.3240 -4.3191 -1.1372 -1.0913 -0.9531 -0.9369 -0.7269 -0.6740 0.1268 0.1739 0.7606 0.9680 1.0087 1.0343 1.1552 1.1850 1.4526 1.6120 1.6253 1.6655 2.0266 2.0437 2.1213 2.1407 4.0724 4.1488 6.3453 6.4760 6.8081 6.8829 6.9440 6.9719 k = 0.2432 0.5000 0.2432 ( 8672 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9537 -9.9534 -9.3387 -9.3329 -9.2401 -9.2338 -9.2093 -9.2084 -4.3136 -4.3082 -1.1401 -1.0891 -0.9333 -0.9166 -0.7093 -0.6495 0.1351 0.1833 0.7444 0.9644 0.9910 1.0174 1.1139 1.1434 1.4338 1.5963 1.6129 1.6662 2.0059 2.0246 2.1072 2.1249 4.1200 4.2027 6.3189 6.4556 6.8206 6.9023 6.9527 6.9837 k = 0.2297 0.5000 0.2297 ( 8690 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9601 -9.9598 -9.3441 -9.3384 -9.2341 -9.2280 -9.2042 -9.2033 -4.3041 -4.2982 -1.1430 -1.0874 -0.9133 -0.8962 -0.6929 -0.6259 0.1468 0.1949 0.7310 0.9613 0.9727 0.9996 1.0734 1.1027 1.4173 1.5808 1.6010 1.6671 1.9863 2.0059 2.0938 2.1092 4.1643 4.2531 6.2902 6.4313 6.8329 6.9207 6.9600 6.9947 k = 0.2162 0.5000 0.2162 ( 8690 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9665 -9.9662 -9.3493 -9.3440 -9.2277 -9.2219 -9.1990 -9.1981 -4.2955 -4.2891 -1.1457 -1.0860 -0.8934 -0.8759 -0.6778 -0.6038 0.1621 0.2085 0.7204 0.9535 0.9576 0.9805 1.0351 1.0638 1.4031 1.5655 1.5900 1.6678 1.9681 1.9877 2.0812 2.0937 4.2052 4.2995 6.2594 6.4034 6.8454 6.9381 6.9664 7.0050 k = 0.2027 0.5000 0.2027 ( 8708 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9730 -9.9727 -9.3545 -9.3495 -9.2211 -9.2156 -9.1940 -9.1930 -4.2878 -4.2811 -1.1480 -1.0846 -0.8736 -0.8557 -0.6645 -0.5836 0.1808 0.2240 0.7126 0.9332 0.9494 0.9609 1.0025 1.0274 1.3914 1.5507 1.5799 1.6679 1.9517 1.9699 2.0694 2.0785 4.2424 4.3415 6.2268 6.3719 6.8581 6.9543 6.9722 7.0146 k = 0.1892 0.5000 0.1892 ( 8700 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9794 -9.9791 -9.3595 -9.3548 -9.2144 -9.2091 -9.1890 -9.1881 -4.2811 -4.2742 -1.1494 -1.0832 -0.8540 -0.8358 -0.6533 -0.5660 0.2028 0.2413 0.7074 0.9114 0.9262 0.9451 0.9814 0.9944 1.3822 1.5367 1.5710 1.6671 1.9375 1.9529 2.0586 2.0635 4.2757 4.3787 6.1927 6.3374 6.8714 6.9684 6.9787 7.0235 k = 0.1757 0.5000 0.1757 ( 8704 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9857 -9.9854 -9.3644 -9.3600 -9.2076 -9.2026 -9.1842 -9.1833 -4.2753 -4.2683 -1.1499 -1.0815 -0.8348 -0.8161 -0.6442 -0.5512 0.2276 0.2603 0.7045 0.8880 0.8942 0.9268 0.9652 0.9720 1.3757 1.5236 1.5634 1.6647 1.9260 1.9366 2.0488 2.0488 4.3051 4.4111 6.1577 6.3004 6.8852 6.9783 6.9882 7.0317 k = 0.1622 0.5000 0.1622 ( 8704 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9919 -9.9916 -9.3691 -9.3649 -9.2009 -9.1962 -9.1795 -9.1786 -4.2705 -4.2634 -1.1493 -1.0795 -0.8162 -0.7969 -0.6374 -0.5395 0.2552 0.2809 0.7033 0.8605 0.8636 0.9061 0.9398 0.9672 1.3717 1.5117 1.5573 1.6604 1.9175 1.9213 2.0344 2.0400 4.3306 4.4382 6.1225 6.2615 6.8995 6.9847 7.0003 7.0392 k = 0.1486 0.5000 0.1486 ( 8706 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9978 -9.9975 -9.3735 -9.3697 -9.1943 -9.1899 -9.1751 -9.1742 -4.2665 -4.2595 -1.1474 -1.0772 -0.7981 -0.7782 -0.6328 -0.5313 0.2849 0.3030 0.7029 0.8275 0.8395 0.8844 0.9176 0.9633 1.3702 1.5013 1.5525 1.6538 1.9071 1.9123 2.0203 2.0322 4.3523 4.4601 6.0877 6.2216 6.9143 6.9903 7.0123 7.0460 k = 0.1351 0.5000 0.1351 ( 8724 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -10.0034 -10.0031 -9.3776 -9.3741 -9.1880 -9.1838 -9.1709 -9.1699 -4.2633 -4.2565 -1.1442 -1.0746 -0.7809 -0.7601 -0.6302 -0.5264 0.3164 0.3265 0.7023 0.7960 0.8175 0.8618 0.8979 0.9592 1.3710 1.4926 1.5490 1.6448 1.8943 1.9102 2.0065 2.0252 4.3704 4.4768 6.0542 6.1815 6.9292 6.9958 7.0236 7.0522 k = 0.1216 0.5000 0.1216 ( 8724 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -10.0086 -10.0084 -9.3814 -9.3783 -9.1819 -9.1781 -9.1669 -9.1660 -4.2609 -4.2543 -1.1399 -1.0718 -0.7646 -0.7426 -0.6295 -0.5248 0.3492 0.3513 0.6999 0.7667 0.7990 0.8386 0.8803 0.9544 1.3740 1.4857 1.5464 1.6335 1.8832 1.9111 1.9931 2.0192 4.3854 4.4884 6.0228 6.1420 6.9441 7.0012 7.0342 7.0578 k = 0.1081 0.5000 0.1081 ( 8722 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0135 -10.0132 -9.3849 -9.3821 -9.1763 -9.1728 -9.1632 -9.1623 -4.2590 -4.2528 -1.1343 -1.0691 -0.7492 -0.7258 -0.6302 -0.5263 0.3770 0.3829 0.6944 0.7398 0.7849 0.8148 0.8649 0.9488 1.3791 1.4809 1.5444 1.6203 1.8739 1.9143 1.9802 2.0138 4.3975 4.4953 5.9941 6.1039 6.9586 7.0065 7.0440 7.0628 k = 0.0946 0.5000 0.0946 ( 8720 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0179 -10.0177 -9.3880 -9.3855 -9.1712 -9.1681 -9.1598 -9.1590 -4.2576 -4.2519 -1.1278 -1.0665 -0.7349 -0.7097 -0.6322 -0.5306 0.4035 0.4169 0.6855 0.7155 0.7741 0.7904 0.8528 0.9423 1.3863 1.4782 1.5425 1.6054 1.8669 1.9190 1.9680 2.0091 4.4072 4.4979 5.9688 6.0679 6.9724 7.0115 7.0530 7.0673 k = 0.0811 0.5000 0.0811 ( 8724 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0218 -10.0216 -9.3907 -9.3886 -9.1666 -9.1639 -9.1566 -9.1559 -4.2565 -4.2514 -1.1205 -1.0645 -0.7218 -0.6944 -0.6350 -0.5374 0.4306 0.4509 0.6746 0.6940 0.7636 0.7656 0.8453 0.9350 1.3954 1.4776 1.5403 1.5892 1.8621 1.9238 1.9573 2.0048 4.4151 4.4969 5.9474 6.0346 6.9850 7.0161 7.0612 7.0715 k = 0.0676 0.5000 0.0676 ( 8716 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0251 -10.0250 -9.3930 -9.3913 -9.1627 -9.1605 -9.1538 -9.1532 -4.2558 -4.2514 -1.1126 -1.0632 -0.7099 -0.6800 -0.6382 -0.5461 0.4581 0.4844 0.6635 0.6752 0.7406 0.7504 0.8432 0.9268 1.4063 1.4791 1.5373 1.5721 1.8599 1.9256 1.9508 2.0007 4.4219 4.4929 5.9302 6.0045 6.9963 7.0200 7.0683 7.0753 k = 0.0541 0.5000 0.0541 ( 8704 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0279 -10.0278 -9.3949 -9.3935 -9.1595 -9.1578 -9.1513 -9.1509 -4.2552 -4.2516 -1.1044 -1.0630 -0.6992 -0.6669 -0.6410 -0.5564 0.4858 0.5172 0.6536 0.6590 0.7156 0.7336 0.8459 0.9180 1.4188 1.4824 1.5334 1.5543 1.8601 1.9204 1.9519 1.9967 4.4279 4.4867 5.9175 5.9780 7.0058 7.0232 7.0745 7.0787 k = 0.0405 0.5000 0.0405 ( 8706 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0301 -10.0300 -9.3963 -9.3953 -9.1570 -9.1557 -9.1492 -9.1490 -4.2548 -4.2520 -1.0962 -1.0639 -0.6897 -0.6582 -0.6401 -0.5679 0.5133 0.5487 0.6452 0.6457 0.6911 0.7138 0.8519 0.9086 1.4329 1.4872 1.5283 1.5363 1.8626 1.9111 1.9575 1.9925 4.4338 4.4791 5.9094 5.9553 7.0135 7.0255 7.0793 7.0816 k = 0.0270 0.5000 0.0270 ( 8702 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0317 -10.0316 -9.3973 -9.3966 -9.1552 -9.1544 -9.1477 -9.1475 -4.2544 -4.2525 -1.0884 -1.0663 -0.6813 -0.6581 -0.6314 -0.5803 0.5404 0.5784 0.6326 0.6405 0.6689 0.6916 0.8599 0.8988 1.4482 1.4931 1.5183 1.5223 1.8673 1.9010 1.9642 1.9879 4.4400 4.4708 5.9058 5.9368 7.0194 7.0268 7.0829 7.0840 k = 0.0135 0.5000 0.0135 ( 8712 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0326 -10.0326 -9.3978 -9.3975 -9.1540 -9.1536 -9.1467 -9.1467 -4.2539 -4.2530 -1.0812 -1.0700 -0.6740 -0.6621 -0.6192 -0.5931 0.5666 0.6009 0.6230 0.6382 0.6525 0.6681 0.8691 0.8888 1.4645 1.4967 1.5036 1.5155 1.8738 1.8910 1.9709 1.9828 4.4468 4.4623 5.9068 5.9224 7.0235 7.0271 7.0851 7.0855 k = 0.0000 0.5000-0.0000 ( 8722 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8217 -18.8217 -18.7743 -18.7743 -18.7743 -18.7743 -10.0329 -10.0329 -9.3979 -9.3979 -9.1535 -9.1535 -9.1464 -9.1464 -4.2535 -4.2535 -1.0750 -1.0750 -0.6676 -0.6676 -0.6062 -0.6062 0.5902 0.5902 0.6354 0.6354 0.6483 0.6483 0.8788 0.8788 1.4815 1.4815 1.5084 1.5084 1.8819 1.8819 1.9772 1.9772 4.4543 4.4543 5.9124 5.9124 7.0260 7.0260 7.0859 7.0859 k = 0.5000 0.5000-0.0000 ( 8724 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9286 -9.9286 -9.2848 -9.2848 -9.2777 -9.2777 -9.2584 -9.2584 -4.2480 -4.2480 -1.2661 -1.2661 -0.7375 -0.7375 -0.5797 -0.5797 0.1513 0.1513 0.5595 0.5595 0.8672 0.8672 1.1670 1.1670 1.5208 1.5208 1.5607 1.5607 2.0286 2.0286 2.1208 2.1208 4.4756 4.4756 6.1470 6.1470 7.1157 7.1157 7.1743 7.1743 k = 0.5000 0.5000 0.0192 ( 8684 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9285 -9.9285 -9.2848 -9.2848 -9.2777 -9.2777 -9.2585 -9.2585 -4.2490 -4.2490 -1.2652 -1.2652 -0.7402 -0.7402 -0.5811 -0.5811 0.1496 0.1496 0.5646 0.5646 0.8670 0.8670 1.1702 1.1702 1.5194 1.5194 1.5633 1.5633 2.0293 2.0293 2.1212 2.1212 4.4707 4.4707 6.1493 6.1493 7.1138 7.1138 7.1728 7.1728 k = 0.5000 0.5000 0.0385 ( 8676 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9281 -9.9281 -9.2847 -9.2847 -9.2776 -9.2776 -9.2586 -9.2586 -4.2519 -4.2519 -1.2624 -1.2624 -0.7481 -0.7481 -0.5851 -0.5851 0.1451 0.1451 0.5793 0.5793 0.8664 0.8664 1.1796 1.1796 1.5163 1.5163 1.5701 1.5701 2.0313 2.0313 2.1226 2.1226 4.4561 4.4561 6.1561 6.1561 7.1081 7.1081 7.1682 7.1682 k = 0.5000 0.5000 0.0577 ( 8688 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9275 -9.9275 -9.2846 -9.2846 -9.2774 -9.2774 -9.2588 -9.2588 -4.2568 -4.2568 -1.2580 -1.2580 -0.7608 -0.7608 -0.5920 -0.5920 0.1388 0.1388 0.6022 0.6022 0.8661 0.8661 1.1945 1.1945 1.5130 1.5130 1.5796 1.5796 2.0348 2.0348 2.1250 2.1250 4.4323 4.4323 6.1672 6.1672 7.0987 7.0987 7.1606 7.1606 k = 0.5000 0.5000 0.0769 ( 8696 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9267 -9.9267 -9.2844 -9.2844 -9.2772 -9.2772 -9.2590 -9.2590 -4.2635 -4.2635 -1.2520 -1.2520 -0.7775 -0.7775 -0.6019 -0.6019 0.1318 0.1318 0.6316 0.6316 0.8670 0.8670 1.2139 1.2139 1.5103 1.5103 1.5909 1.5909 2.0397 2.0397 2.1283 2.1283 4.3999 4.3999 6.1820 6.1820 7.0858 7.0858 7.1500 7.1500 k = 0.5000 0.5000 0.0962 ( 8700 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9256 -9.9256 -9.2841 -9.2841 -9.2769 -9.2769 -9.2594 -9.2594 -4.2718 -4.2718 -1.2448 -1.2448 -0.7975 -0.7975 -0.6150 -0.6150 0.1254 0.1254 0.6656 0.6656 0.8699 0.8699 1.2367 1.2367 1.5090 1.5090 1.6033 1.6033 2.0462 2.0462 2.1326 2.1326 4.3596 4.3596 6.2001 6.2001 7.0694 7.0694 7.1365 7.1365 k = 0.5000 0.5000 0.1154 ( 8696 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9244 -9.9244 -9.2838 -9.2838 -9.2765 -9.2765 -9.2598 -9.2598 -4.2817 -4.2817 -1.2365 -1.2365 -0.8200 -0.8200 -0.6311 -0.6311 0.1203 0.1203 0.7025 0.7025 0.8755 0.8755 1.2617 1.2617 1.5094 1.5094 1.6166 1.6166 2.0541 2.0541 2.1379 2.1379 4.3124 4.3124 6.2206 6.2206 7.0498 7.0498 7.1202 7.1202 k = 0.5000 0.5000 0.1346 ( 8696 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9230 -9.9230 -9.2835 -9.2835 -9.2761 -9.2761 -9.2602 -9.2602 -4.2929 -4.2929 -1.2276 -1.2276 -0.8442 -0.8442 -0.6497 -0.6497 0.1169 0.1169 0.7406 0.7406 0.8847 0.8847 1.2880 1.2880 1.5118 1.5118 1.6303 1.6303 2.0636 2.0636 2.1443 2.1443 4.2592 4.2592 6.2431 6.2431 7.0273 7.0273 7.1011 7.1011 k = 0.5000 0.5000 0.1538 ( 8696 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9214 -9.9214 -9.2831 -9.2831 -9.2757 -9.2757 -9.2607 -9.2607 -4.3053 -4.3053 -1.2184 -1.2184 -0.8698 -0.8698 -0.6706 -0.6706 0.1155 0.1155 0.7782 0.7782 0.8982 0.8982 1.3146 1.3146 1.5166 1.5166 1.6443 1.6443 2.0747 2.0747 2.1518 2.1518 4.2009 4.2009 6.2669 6.2669 7.0021 7.0021 7.0795 7.0795 k = 0.5000 0.5000 0.1731 ( 8708 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9196 -9.9196 -9.2828 -9.2828 -9.2752 -9.2752 -9.2613 -9.2613 -4.3186 -4.3186 -1.2092 -1.2092 -0.8960 -0.8960 -0.6930 -0.6930 0.1161 0.1161 0.8137 0.8137 0.9168 0.9168 1.3406 1.3406 1.5241 1.5241 1.6582 1.6582 2.0873 2.0873 2.1603 2.1603 4.1386 4.1386 6.2913 6.2913 6.9746 6.9746 7.0556 7.0556 k = 0.5000 0.5000 0.1923 ( 8692 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9177 -9.9177 -9.2823 -9.2823 -9.2747 -9.2747 -9.2619 -9.2619 -4.3326 -4.3326 -1.2003 -1.2003 -0.9225 -0.9225 -0.7165 -0.7165 0.1188 0.1188 0.8461 0.8461 0.9405 0.9405 1.3653 1.3653 1.5346 1.5346 1.6720 1.6720 2.1016 2.1016 2.1699 2.1699 4.0731 4.0731 6.3160 6.3160 6.9452 6.9452 7.0297 7.0297 k = 0.5000 0.5000 0.2115 ( 8692 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9158 -9.9158 -9.2819 -9.2819 -9.2741 -9.2741 -9.2625 -9.2625 -4.3470 -4.3470 -1.1922 -1.1922 -0.9488 -0.9488 -0.7405 -0.7405 0.1235 0.1235 0.8752 0.8752 0.9684 0.9684 1.3882 1.3882 1.5481 1.5481 1.6853 1.6853 2.1173 2.1173 2.1806 2.1806 4.0053 4.0053 6.3403 6.3403 6.9145 6.9145 7.0021 7.0021 k = 0.5000 0.5000 0.2308 ( 8668 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8218 -18.8218 -18.7743 -18.7743 -18.7743 -18.7743 -9.9137 -9.9137 -9.2815 -9.2815 -9.2736 -9.2736 -9.2631 -9.2631 -4.3618 -4.3618 -1.1850 -1.1850 -0.9748 -0.9748 -0.7644 -0.7644 0.1299 0.1299 0.9023 0.9023 0.9986 0.9986 1.4090 1.4090 1.5646 1.5646 1.6981 1.6981 2.1344 2.1344 2.1922 2.1922 3.9361 3.9361 6.3638 6.3638 6.8829 6.8829 6.9731 6.9731 k = 0.5000 0.5000 0.2500 ( 8688 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.9117 -9.9117 -9.2811 -9.2811 -9.2730 -9.2730 -9.2638 -9.2638 -4.3765 -4.3765 -1.1789 -1.1789 -0.9999 -0.9999 -0.7877 -0.7877 0.1380 0.1380 0.9284 0.9284 1.0291 1.0291 1.4279 1.4279 1.5834 1.5834 1.7101 1.7101 2.1526 2.1526 2.2048 2.2048 3.8663 3.8663 6.3860 6.3860 6.8512 6.8512 6.9431 6.9431 k = 0.5000 0.5000 0.2692 ( 8668 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.9096 -9.9096 -9.2807 -9.2807 -9.2724 -9.2724 -9.2644 -9.2644 -4.3911 -4.3911 -1.1741 -1.1741 -1.0241 -1.0241 -0.8102 -0.8102 0.1474 0.1474 0.9546 0.9546 1.0581 1.0581 1.4452 1.4452 1.6040 1.6040 1.7214 1.7214 2.1716 2.1716 2.2181 2.2181 3.7967 3.7967 6.4065 6.4065 6.8199 6.8199 6.9127 6.9127 k = 0.5000 0.5000 0.2885 ( 8668 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.9075 -9.9075 -9.2803 -9.2803 -9.2719 -9.2719 -9.2650 -9.2650 -4.4053 -4.4053 -1.1706 -1.1706 -1.0470 -1.0470 -0.8314 -0.8314 0.1579 0.1579 0.9811 0.9811 1.0847 1.0847 1.4609 1.4609 1.6257 1.6257 1.7318 1.7318 2.1913 2.1913 2.2319 2.2319 3.7282 3.7282 6.4247 6.4247 6.7898 6.7898 6.8823 6.8823 k = 0.5000 0.5000 0.3077 ( 8668 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.9055 -9.9055 -9.2799 -9.2799 -9.2713 -9.2713 -9.2656 -9.2656 -4.4189 -4.4189 -1.1684 -1.1684 -1.0685 -1.0685 -0.8510 -0.8510 0.1692 0.1692 1.0080 1.0080 1.1084 1.1084 1.4753 1.4753 1.6477 1.6477 1.7413 1.7413 2.2111 2.2111 2.2461 2.2461 3.6616 3.6616 6.4401 6.4401 6.7619 6.7619 6.8523 6.8523 k = 0.5000 0.5000 0.3269 ( 8676 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.9036 -9.9036 -9.2796 -9.2796 -9.2708 -9.2708 -9.2661 -9.2661 -4.4317 -4.4317 -1.1675 -1.1675 -1.0884 -1.0884 -0.8689 -0.8689 0.1808 0.1808 1.0352 1.0352 1.1291 1.1291 1.4883 1.4883 1.6696 1.6696 1.7499 1.7499 2.2308 2.2308 2.2603 2.2603 3.5976 3.5976 6.4522 6.4522 6.7371 6.7371 6.8233 6.8233 k = 0.5000 0.5000 0.3462 ( 8692 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.9018 -9.9018 -9.2794 -9.2794 -9.2703 -9.2703 -9.2666 -9.2666 -4.4437 -4.4437 -1.1675 -1.1675 -1.1066 -1.1066 -0.8850 -0.8850 0.1924 0.1924 1.0624 1.0624 1.1466 1.1466 1.4997 1.4997 1.6908 1.6908 1.7576 1.7576 2.2498 2.2498 2.2742 2.2742 3.5372 3.5372 6.4604 6.4604 6.7161 6.7161 6.7957 6.7957 k = 0.5000 0.5000 0.3654 ( 8668 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.9001 -9.9001 -9.2791 -9.2791 -9.2699 -9.2699 -9.2670 -9.2670 -4.4545 -4.4545 -1.1684 -1.1684 -1.1229 -1.1229 -0.8991 -0.8991 0.2037 0.2037 1.0890 1.0890 1.1612 1.1612 1.5093 1.5093 1.7108 1.7108 1.7644 1.7644 2.2679 2.2679 2.2874 2.2874 3.4812 3.4812 6.4646 6.4646 6.6996 6.6996 6.7700 6.7700 k = 0.5000 0.5000 0.3846 ( 8652 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.8986 -9.8986 -9.2790 -9.2790 -9.2695 -9.2695 -9.2674 -9.2674 -4.4642 -4.4642 -1.1699 -1.1699 -1.1373 -1.1373 -0.9113 -0.9113 0.2143 0.2143 1.1146 1.1146 1.1731 1.1731 1.5171 1.5171 1.7294 1.7294 1.7703 1.7703 2.2845 2.2845 2.2997 2.2997 3.4304 3.4304 6.4648 6.4648 6.6878 6.6878 6.7467 6.7467 k = 0.5000 0.5000 0.4038 ( 8636 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.8973 -9.8973 -9.2788 -9.2788 -9.2691 -9.2691 -9.2677 -9.2677 -4.4726 -4.4726 -1.1717 -1.1717 -1.1496 -1.1496 -0.9214 -0.9214 0.2238 0.2238 1.1384 1.1384 1.1827 1.1827 1.5229 1.5229 1.7459 1.7459 1.7754 1.7754 2.2992 2.2992 2.3107 2.3107 3.3857 3.3857 6.4619 6.4619 6.6803 6.6803 6.7262 6.7262 k = 0.5000 0.5000 0.4231 ( 8620 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.8962 -9.8962 -9.2788 -9.2788 -9.2688 -9.2688 -9.2679 -9.2679 -4.4796 -4.4796 -1.1736 -1.1736 -1.1597 -1.1597 -0.9297 -0.9297 0.2320 0.2320 1.1597 1.1597 1.1902 1.1902 1.5270 1.5270 1.7601 1.7601 1.7795 1.7795 2.3119 2.3119 2.3201 2.3201 3.3478 3.3478 6.4571 6.4571 6.6760 6.6760 6.7089 6.7089 k = 0.5000 0.5000 0.4423 ( 8624 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.8953 -9.8953 -9.2787 -9.2787 -9.2686 -9.2686 -9.2681 -9.2681 -4.4851 -4.4851 -1.1754 -1.1754 -1.1677 -1.1677 -0.9360 -0.9360 0.2386 0.2386 1.1775 1.1775 1.1958 1.1958 1.5296 1.5296 1.7716 1.7716 1.7827 1.7827 2.3221 2.3221 2.3276 2.3276 3.3175 3.3175 6.4518 6.4518 6.6740 6.6740 6.6950 6.6950 k = 0.5000 0.5000 0.4615 ( 8624 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.8946 -9.8946 -9.2787 -9.2787 -9.2684 -9.2684 -9.2682 -9.2682 -4.4891 -4.4891 -1.1768 -1.1768 -1.1734 -1.1734 -0.9405 -0.9405 0.2434 0.2434 1.1910 1.1910 1.1996 1.1996 1.5310 1.5310 1.7800 1.7800 1.7851 1.7851 2.3297 2.3297 2.3330 2.3330 3.2954 3.2954 6.4472 6.4472 6.6734 6.6734 6.6848 6.6848 k = 0.5000 0.5000 0.4808 ( 8616 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.8942 -9.8942 -9.2787 -9.2787 -9.2683 -9.2683 -9.2683 -9.2683 -4.4915 -4.4915 -1.1777 -1.1777 -1.1769 -1.1769 -0.9432 -0.9432 0.2464 0.2464 1.1994 1.1994 1.2019 1.2019 1.5317 1.5317 1.7851 1.7851 1.7865 1.7865 2.3346 2.3346 2.3361 2.3361 3.2819 3.2819 6.4441 6.4441 6.6736 6.6736 6.6782 6.6782 k = 0.5000 0.5000 0.5000 ( 8552 PWs) bands (ev): -19.8213 -19.8213 -19.8213 -19.8213 -18.8219 -18.8219 -18.7743 -18.7743 -18.7743 -18.7743 -9.8941 -9.8941 -9.2786 -9.2786 -9.2683 -9.2683 -9.2683 -9.2683 -4.4923 -4.4923 -1.1780 -1.1780 -1.1780 -1.1780 -0.9440 -0.9440 0.2474 0.2474 1.2025 1.2025 1.2025 1.2025 1.5319 1.5319 1.7869 1.7869 1.7869 1.7869 2.3367 2.3367 2.3367 2.3367 3.2774 3.2774 6.4430 6.4430 6.6749 6.6749 6.6749 6.6749 Writing output data file SnI4.save init_run : 3.27s CPU 13.34s WALL ( 1 calls) electrons : 433.83s CPU 440.04s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.18s CPU 1.38s WALL ( 1 calls) Called by electrons: c_bands : 433.80s CPU 439.83s WALL ( 1 calls) v_of_rho : 0.07s CPU 0.91s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.06s CPU 0.51s WALL ( 1 calls) newd : 0.58s CPU 0.71s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.11s WALL ( 203 calls) cegterg : 390.19s CPU 392.66s WALL ( 273 calls) Called by sum_band: Called by *egterg: h_psi : 246.20s CPU 249.89s WALL ( 4571 calls) s_psi : 22.95s CPU 23.13s WALL ( 4571 calls) g_psi : 0.65s CPU 0.65s WALL ( 4095 calls) cdiaghg : 75.20s CPU 74.55s WALL ( 4298 calls) cegterg:over : 33.49s CPU 32.19s WALL ( 4095 calls) cegterg:upda : 10.55s CPU 11.86s WALL ( 4095 calls) cegterg:last : 9.34s CPU 9.71s WALL ( 882 calls) Called by h_psi: h_psi:vloc : 201.50s CPU 203.87s WALL ( 4571 calls) h_psi:vnl : 44.41s CPU 45.38s WALL ( 4571 calls) add_vuspsi : 16.82s CPU 18.65s WALL ( 4571 calls) General routines calbec : 27.57s CPU 26.65s WALL ( 4571 calls) fft : 0.24s CPU 1.18s WALL ( 19 calls) ffts : 0.01s CPU 0.02s WALL ( 4 calls) fftw : 192.09s CPU 193.98s WALL ( 552968 calls) interpolate : 0.02s CPU 0.03s WALL ( 4 calls) davcio : 0.04s CPU 2.70s WALL ( 406 calls) Parallel routines fft_scatter : 112.77s CPU 112.81s WALL ( 552991 calls) PWSCF : 8m 6.53s CPU 10m42.03s WALL This run was terminated on: 3:31:20 28Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=