Program PWSCF v.5.1.1 starts on 7Oct2015 at 19: 1:52 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: ./KZnSb.save/ file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 19 5 1029 529 83 Max 30 20 6 1034 543 90 Sum 1405 913 265 49457 25699 4091 bravais-lattice index = 14 lattice parameter (alat) = 8.5699 a.u. unit-cell volume = 631.0170 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 278.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.569907 celldm(2)= 1.000000 celldm(3)= 1.157663 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.157663 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.863810 ) PseudoPot. # 1 for K read from file: /home/autes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 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. # 3 for Zn read from file: /home/autes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 K 9.00 39.09830 K( 1.00) Sb 5.00 121.76000 Sb( 1.00) Zn 12.00 65.40900 Zn( 1.00) 12 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 321 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031153 k( 2) = ( 0.0125000 0.0072169 -0.0000000), wk = 0.0031153 k( 3) = ( 0.0250000 0.0144338 -0.0000000), wk = 0.0031153 k( 4) = ( 0.0375000 0.0216506 -0.0000000), wk = 0.0031153 k( 5) = ( 0.0500000 0.0288675 -0.0000000), wk = 0.0031153 k( 6) = ( 0.0625000 0.0360844 -0.0000000), wk = 0.0031153 k( 7) = ( 0.0750000 0.0433013 -0.0000000), wk = 0.0031153 k( 8) = ( 0.0875000 0.0505181 -0.0000000), wk = 0.0031153 k( 9) = ( 0.1000000 0.0577350 -0.0000000), wk = 0.0031153 k( 10) = ( 0.1125000 0.0649519 -0.0000000), wk = 0.0031153 k( 11) = ( 0.1250000 0.0721688 -0.0000000), wk = 0.0031153 k( 12) = ( 0.1375000 0.0793857 -0.0000000), wk = 0.0031153 k( 13) = ( 0.1500000 0.0866025 -0.0000000), wk = 0.0031153 k( 14) = ( 0.1625000 0.0938194 -0.0000000), wk = 0.0031153 k( 15) = ( 0.1750000 0.1010363 -0.0000000), wk = 0.0031153 k( 16) = ( 0.1875000 0.1082532 -0.0000000), wk = 0.0031153 k( 17) = ( 0.2000000 0.1154701 -0.0000000), wk = 0.0031153 k( 18) = ( 0.2125000 0.1226869 -0.0000000), wk = 0.0031153 k( 19) = ( 0.2250000 0.1299038 -0.0000000), wk = 0.0031153 k( 20) = ( 0.2375000 0.1371207 -0.0000000), wk = 0.0031153 k( 21) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0031153 k( 22) = ( 0.2625000 0.1515544 -0.0000000), wk = 0.0031153 k( 23) = ( 0.2750000 0.1587713 -0.0000000), wk = 0.0031153 k( 24) = ( 0.2875000 0.1659882 -0.0000000), wk = 0.0031153 k( 25) = ( 0.3000000 0.1732051 -0.0000000), wk = 0.0031153 k( 26) = ( 0.3125000 0.1804220 -0.0000000), wk = 0.0031153 k( 27) = ( 0.3250000 0.1876388 -0.0000000), wk = 0.0031153 k( 28) = ( 0.3375000 0.1948557 -0.0000000), wk = 0.0031153 k( 29) = ( 0.3500000 0.2020726 -0.0000000), wk = 0.0031153 k( 30) = ( 0.3625000 0.2092895 -0.0000000), wk = 0.0031153 k( 31) = ( 0.3750000 0.2165064 -0.0000000), wk = 0.0031153 k( 32) = ( 0.3875000 0.2237232 -0.0000000), wk = 0.0031153 k( 33) = ( 0.4000000 0.2309401 -0.0000000), wk = 0.0031153 k( 34) = ( 0.4125000 0.2381570 -0.0000000), wk = 0.0031153 k( 35) = ( 0.4250000 0.2453739 -0.0000000), wk = 0.0031153 k( 36) = ( 0.4375000 0.2525907 -0.0000000), wk = 0.0031153 k( 37) = ( 0.4500000 0.2598076 -0.0000000), wk = 0.0031153 k( 38) = ( 0.4625000 0.2670245 -0.0000000), wk = 0.0031153 k( 39) = ( 0.4750000 0.2742414 -0.0000000), wk = 0.0031153 k( 40) = ( 0.4875000 0.2814583 -0.0000000), wk = 0.0031153 k( 41) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0031153 k( 42) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0031153 k( 43) = ( 0.4930556 0.3007033 -0.0000000), wk = 0.0031153 k( 44) = ( 0.4861111 0.3127314 -0.0000000), wk = 0.0031153 k( 45) = ( 0.4791667 0.3247595 -0.0000000), wk = 0.0031153 k( 46) = ( 0.4722222 0.3367877 -0.0000000), wk = 0.0031153 k( 47) = ( 0.4652778 0.3488158 -0.0000000), wk = 0.0031153 k( 48) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0031153 k( 49) = ( 0.4513889 0.3728720 -0.0000000), wk = 0.0031153 k( 50) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0031153 k( 51) = ( 0.4375000 0.3969283 -0.0000000), wk = 0.0031153 k( 52) = ( 0.4305556 0.4089564 -0.0000000), wk = 0.0031153 k( 53) = ( 0.4236111 0.4209846 -0.0000000), wk = 0.0031153 k( 54) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0031153 k( 55) = ( 0.4097222 0.4450408 -0.0000000), wk = 0.0031153 k( 56) = ( 0.4027778 0.4570690 -0.0000000), wk = 0.0031153 k( 57) = ( 0.3958333 0.4690971 -0.0000000), wk = 0.0031153 k( 58) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0031153 k( 59) = ( 0.3819444 0.4931534 -0.0000000), wk = 0.0031153 k( 60) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0031153 k( 61) = ( 0.3680556 0.5172096 -0.0000000), wk = 0.0031153 k( 62) = ( 0.3611111 0.5292377 -0.0000000), wk = 0.0031153 k( 63) = ( 0.3541667 0.5412659 -0.0000000), wk = 0.0031153 k( 64) = ( 0.3472222 0.5532940 -0.0000000), wk = 0.0031153 k( 65) = ( 0.3402778 0.5653221 -0.0000000), wk = 0.0031153 k( 66) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0031153 k( 67) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0031153 k( 68) = ( 0.3262411 0.5650662 -0.0000000), wk = 0.0031153 k( 69) = ( 0.3191489 0.5527822 -0.0000000), wk = 0.0031153 k( 70) = ( 0.3120567 0.5404981 -0.0000000), wk = 0.0031153 k( 71) = ( 0.3049645 0.5282141 -0.0000000), wk = 0.0031153 k( 72) = ( 0.2978723 0.5159300 -0.0000000), wk = 0.0031153 k( 73) = ( 0.2907801 0.5036460 -0.0000000), wk = 0.0031153 k( 74) = ( 0.2836879 0.4913619 -0.0000000), wk = 0.0031153 k( 75) = ( 0.2765957 0.4790779 -0.0000000), wk = 0.0031153 k( 76) = ( 0.2695035 0.4667938 -0.0000000), wk = 0.0031153 k( 77) = ( 0.2624113 0.4545098 -0.0000000), wk = 0.0031153 k( 78) = ( 0.2553191 0.4422257 -0.0000000), wk = 0.0031153 k( 79) = ( 0.2482270 0.4299417 -0.0000000), wk = 0.0031153 k( 80) = ( 0.2411348 0.4176576 -0.0000000), wk = 0.0031153 k( 81) = ( 0.2340425 0.4053736 -0.0000000), wk = 0.0031153 k( 82) = ( 0.2269503 0.3930895 -0.0000000), wk = 0.0031153 k( 83) = ( 0.2198582 0.3808055 -0.0000000), wk = 0.0031153 k( 84) = ( 0.2127660 0.3685215 -0.0000000), wk = 0.0031153 k( 85) = ( 0.2056738 0.3562374 -0.0000000), wk = 0.0031153 k( 86) = ( 0.1985816 0.3439534 -0.0000000), wk = 0.0031153 k( 87) = ( 0.1914894 0.3316693 -0.0000000), wk = 0.0031153 k( 88) = ( 0.1843972 0.3193852 -0.0000000), wk = 0.0031153 k( 89) = ( 0.1773050 0.3071012 -0.0000000), wk = 0.0031153 k( 90) = ( 0.1702128 0.2948172 -0.0000000), wk = 0.0031153 k( 91) = ( 0.1631206 0.2825331 -0.0000000), wk = 0.0031153 k( 92) = ( 0.1560284 0.2702491 -0.0000000), wk = 0.0031153 k( 93) = ( 0.1489362 0.2579650 -0.0000000), wk = 0.0031153 k( 94) = ( 0.1418440 0.2456810 -0.0000000), wk = 0.0031153 k( 95) = ( 0.1347518 0.2333969 -0.0000000), wk = 0.0031153 k( 96) = ( 0.1276596 0.2211129 -0.0000000), wk = 0.0031153 k( 97) = ( 0.1205674 0.2088288 -0.0000000), wk = 0.0031153 k( 98) = ( 0.1134752 0.1965448 -0.0000000), wk = 0.0031153 k( 99) = ( 0.1063830 0.1842607 -0.0000000), wk = 0.0031153 k( 100) = ( 0.0992908 0.1719767 -0.0000000), wk = 0.0031153 k( 101) = ( 0.0921986 0.1596926 -0.0000000), wk = 0.0031153 k( 102) = ( 0.0851064 0.1474086 -0.0000000), wk = 0.0031153 k( 103) = ( 0.0780142 0.1351245 -0.0000000), wk = 0.0031153 k( 104) = ( 0.0709220 0.1228405 -0.0000000), wk = 0.0031153 k( 105) = ( 0.0638298 0.1105564 -0.0000000), wk = 0.0031153 k( 106) = ( 0.0567376 0.0982724 -0.0000000), wk = 0.0031153 k( 107) = ( 0.0496454 0.0859883 -0.0000000), wk = 0.0031153 k( 108) = ( 0.0425532 0.0737043 -0.0000000), wk = 0.0031153 k( 109) = ( 0.0354610 0.0614202 -0.0000000), wk = 0.0031153 k( 110) = ( 0.0283688 0.0491362 -0.0000000), wk = 0.0031153 k( 111) = ( 0.0212766 0.0368522 -0.0000000), wk = 0.0031153 k( 112) = ( 0.0141844 0.0245681 -0.0000000), wk = 0.0031153 k( 113) = ( 0.0070922 0.0122841 -0.0000000), wk = 0.0031153 k( 114) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031153 k( 115) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031153 k( 116) = ( 0.0000000 0.0000000 0.0143968), wk = 0.0031153 k( 117) = ( 0.0000000 0.0000000 0.0287936), wk = 0.0031153 k( 118) = ( 0.0000000 0.0000000 0.0431905), wk = 0.0031153 k( 119) = ( 0.0000000 0.0000000 0.0575873), wk = 0.0031153 k( 120) = ( 0.0000000 0.0000000 0.0719841), wk = 0.0031153 k( 121) = ( 0.0000000 0.0000000 0.0863810), wk = 0.0031153 k( 122) = ( 0.0000000 0.0000000 0.1007778), wk = 0.0031153 k( 123) = ( 0.0000000 0.0000000 0.1151746), wk = 0.0031153 k( 124) = ( 0.0000000 0.0000000 0.1295714), wk = 0.0031153 k( 125) = ( 0.0000000 0.0000000 0.1439683), wk = 0.0031153 k( 126) = ( 0.0000000 0.0000000 0.1583651), wk = 0.0031153 k( 127) = ( 0.0000000 0.0000000 0.1727619), wk = 0.0031153 k( 128) = ( 0.0000000 0.0000000 0.1871587), wk = 0.0031153 k( 129) = ( 0.0000000 0.0000000 0.2015556), wk = 0.0031153 k( 130) = ( 0.0000000 0.0000000 0.2159524), wk = 0.0031153 k( 131) = ( 0.0000000 0.0000000 0.2303492), wk = 0.0031153 k( 132) = ( 0.0000000 0.0000000 0.2447460), wk = 0.0031153 k( 133) = ( 0.0000000 0.0000000 0.2591429), wk = 0.0031153 k( 134) = ( 0.0000000 0.0000000 0.2735397), wk = 0.0031153 k( 135) = ( 0.0000000 0.0000000 0.2879365), wk = 0.0031153 k( 136) = ( 0.0000000 0.0000000 0.3023333), wk = 0.0031153 k( 137) = ( 0.0000000 0.0000000 0.3167302), wk = 0.0031153 k( 138) = ( 0.0000000 0.0000000 0.3311270), wk = 0.0031153 k( 139) = ( 0.0000000 0.0000000 0.3455238), wk = 0.0031153 k( 140) = ( 0.0000000 0.0000000 0.3599206), wk = 0.0031153 k( 141) = ( 0.0000000 0.0000000 0.3743175), wk = 0.0031153 k( 142) = ( 0.0000000 0.0000000 0.3887143), wk = 0.0031153 k( 143) = ( 0.0000000 0.0000000 0.4031111), wk = 0.0031153 k( 144) = ( 0.0000000 0.0000000 0.4175079), wk = 0.0031153 k( 145) = ( 0.0000000 0.0000000 0.4319048), wk = 0.0031153 k( 146) = ( 0.0000000 0.0000000 0.4319048), wk = 0.0031153 k( 147) = ( 0.0125000 0.0072169 0.4319048), wk = 0.0031153 k( 148) = ( 0.0250000 0.0144338 0.4319048), wk = 0.0031153 k( 149) = ( 0.0375000 0.0216506 0.4319048), wk = 0.0031153 k( 150) = ( 0.0500000 0.0288675 0.4319048), wk = 0.0031153 k( 151) = ( 0.0625000 0.0360844 0.4319048), wk = 0.0031153 k( 152) = ( 0.0750000 0.0433013 0.4319048), wk = 0.0031153 k( 153) = ( 0.0875000 0.0505181 0.4319048), wk = 0.0031153 k( 154) = ( 0.1000000 0.0577350 0.4319048), wk = 0.0031153 k( 155) = ( 0.1125000 0.0649519 0.4319048), wk = 0.0031153 k( 156) = ( 0.1250000 0.0721688 0.4319048), wk = 0.0031153 k( 157) = ( 0.1375000 0.0793857 0.4319048), wk = 0.0031153 k( 158) = ( 0.1500000 0.0866025 0.4319048), wk = 0.0031153 k( 159) = ( 0.1625000 0.0938194 0.4319048), wk = 0.0031153 k( 160) = ( 0.1750000 0.1010363 0.4319048), wk = 0.0031153 k( 161) = ( 0.1875000 0.1082532 0.4319048), wk = 0.0031153 k( 162) = ( 0.2000000 0.1154701 0.4319048), wk = 0.0031153 k( 163) = ( 0.2125000 0.1226869 0.4319048), wk = 0.0031153 k( 164) = ( 0.2250000 0.1299038 0.4319048), wk = 0.0031153 k( 165) = ( 0.2375000 0.1371207 0.4319048), wk = 0.0031153 k( 166) = ( 0.2500000 0.1443376 0.4319048), wk = 0.0031153 k( 167) = ( 0.2625000 0.1515544 0.4319048), wk = 0.0031153 k( 168) = ( 0.2750000 0.1587713 0.4319048), wk = 0.0031153 k( 169) = ( 0.2875000 0.1659882 0.4319048), wk = 0.0031153 k( 170) = ( 0.3000000 0.1732051 0.4319048), wk = 0.0031153 k( 171) = ( 0.3125000 0.1804220 0.4319048), wk = 0.0031153 k( 172) = ( 0.3250000 0.1876388 0.4319048), wk = 0.0031153 k( 173) = ( 0.3375000 0.1948557 0.4319048), wk = 0.0031153 k( 174) = ( 0.3500000 0.2020726 0.4319048), wk = 0.0031153 k( 175) = ( 0.3625000 0.2092895 0.4319048), wk = 0.0031153 k( 176) = ( 0.3750000 0.2165064 0.4319048), wk = 0.0031153 k( 177) = ( 0.3875000 0.2237232 0.4319048), wk = 0.0031153 k( 178) = ( 0.4000000 0.2309401 0.4319048), wk = 0.0031153 k( 179) = ( 0.4125000 0.2381570 0.4319048), wk = 0.0031153 k( 180) = ( 0.4250000 0.2453739 0.4319048), wk = 0.0031153 k( 181) = ( 0.4375000 0.2525907 0.4319048), wk = 0.0031153 k( 182) = ( 0.4500000 0.2598076 0.4319048), wk = 0.0031153 k( 183) = ( 0.4625000 0.2670245 0.4319048), wk = 0.0031153 k( 184) = ( 0.4750000 0.2742414 0.4319048), wk = 0.0031153 k( 185) = ( 0.4875000 0.2814583 0.4319048), wk = 0.0031153 k( 186) = ( 0.5000000 0.2886751 0.4319048), wk = 0.0031153 k( 187) = ( 0.5000000 0.2886751 0.4319048), wk = 0.0031153 k( 188) = ( 0.4930556 0.3007033 0.4319048), wk = 0.0031153 k( 189) = ( 0.4861111 0.3127314 0.4319048), wk = 0.0031153 k( 190) = ( 0.4791667 0.3247595 0.4319048), wk = 0.0031153 k( 191) = ( 0.4722222 0.3367877 0.4319048), wk = 0.0031153 k( 192) = ( 0.4652778 0.3488158 0.4319048), wk = 0.0031153 k( 193) = ( 0.4583333 0.3608439 0.4319048), wk = 0.0031153 k( 194) = ( 0.4513889 0.3728720 0.4319048), wk = 0.0031153 k( 195) = ( 0.4444444 0.3849002 0.4319048), wk = 0.0031153 k( 196) = ( 0.4375000 0.3969283 0.4319048), wk = 0.0031153 k( 197) = ( 0.4305556 0.4089564 0.4319048), wk = 0.0031153 k( 198) = ( 0.4236111 0.4209846 0.4319048), wk = 0.0031153 k( 199) = ( 0.4166667 0.4330127 0.4319048), wk = 0.0031153 k( 200) = ( 0.4097222 0.4450408 0.4319048), wk = 0.0031153 k( 201) = ( 0.4027778 0.4570690 0.4319048), wk = 0.0031153 k( 202) = ( 0.3958333 0.4690971 0.4319048), wk = 0.0031153 k( 203) = ( 0.3888889 0.4811252 0.4319048), wk = 0.0031153 k( 204) = ( 0.3819444 0.4931534 0.4319048), wk = 0.0031153 k( 205) = ( 0.3750000 0.5051815 0.4319048), wk = 0.0031153 k( 206) = ( 0.3680556 0.5172096 0.4319048), wk = 0.0031153 k( 207) = ( 0.3611111 0.5292377 0.4319048), wk = 0.0031153 k( 208) = ( 0.3541667 0.5412659 0.4319048), wk = 0.0031153 k( 209) = ( 0.3472222 0.5532940 0.4319048), wk = 0.0031153 k( 210) = ( 0.3402778 0.5653221 0.4319048), wk = 0.0031153 k( 211) = ( 0.3333333 0.5773503 0.4319048), wk = 0.0031153 k( 212) = ( 0.3333333 0.5773503 0.4319048), wk = 0.0031153 k( 213) = ( 0.3262411 0.5650662 0.4319048), wk = 0.0031153 k( 214) = ( 0.3191489 0.5527822 0.4319048), wk = 0.0031153 k( 215) = ( 0.3120567 0.5404981 0.4319048), wk = 0.0031153 k( 216) = ( 0.3049645 0.5282141 0.4319048), wk = 0.0031153 k( 217) = ( 0.2978723 0.5159300 0.4319048), wk = 0.0031153 k( 218) = ( 0.2907801 0.5036460 0.4319048), wk = 0.0031153 k( 219) = ( 0.2836879 0.4913619 0.4319048), wk = 0.0031153 k( 220) = ( 0.2765957 0.4790779 0.4319048), wk = 0.0031153 k( 221) = ( 0.2695035 0.4667938 0.4319048), wk = 0.0031153 k( 222) = ( 0.2624113 0.4545098 0.4319048), wk = 0.0031153 k( 223) = ( 0.2553191 0.4422257 0.4319048), wk = 0.0031153 k( 224) = ( 0.2482270 0.4299417 0.4319048), wk = 0.0031153 k( 225) = ( 0.2411348 0.4176576 0.4319048), wk = 0.0031153 k( 226) = ( 0.2340425 0.4053736 0.4319048), wk = 0.0031153 k( 227) = ( 0.2269503 0.3930895 0.4319048), wk = 0.0031153 k( 228) = ( 0.2198582 0.3808055 0.4319048), wk = 0.0031153 k( 229) = ( 0.2127660 0.3685215 0.4319048), wk = 0.0031153 k( 230) = ( 0.2056738 0.3562374 0.4319048), wk = 0.0031153 k( 231) = ( 0.1985816 0.3439534 0.4319048), wk = 0.0031153 k( 232) = ( 0.1914894 0.3316693 0.4319048), wk = 0.0031153 k( 233) = ( 0.1843972 0.3193852 0.4319048), wk = 0.0031153 k( 234) = ( 0.1773050 0.3071012 0.4319048), wk = 0.0031153 k( 235) = ( 0.1702128 0.2948172 0.4319048), wk = 0.0031153 k( 236) = ( 0.1631206 0.2825331 0.4319048), wk = 0.0031153 k( 237) = ( 0.1560284 0.2702491 0.4319048), wk = 0.0031153 k( 238) = ( 0.1489362 0.2579650 0.4319048), wk = 0.0031153 k( 239) = ( 0.1418440 0.2456810 0.4319048), wk = 0.0031153 k( 240) = ( 0.1347518 0.2333969 0.4319048), wk = 0.0031153 k( 241) = ( 0.1276596 0.2211129 0.4319048), wk = 0.0031153 k( 242) = ( 0.1205674 0.2088288 0.4319048), wk = 0.0031153 k( 243) = ( 0.1134752 0.1965448 0.4319048), wk = 0.0031153 k( 244) = ( 0.1063830 0.1842607 0.4319048), wk = 0.0031153 k( 245) = ( 0.0992908 0.1719767 0.4319048), wk = 0.0031153 k( 246) = ( 0.0921986 0.1596926 0.4319048), wk = 0.0031153 k( 247) = ( 0.0851064 0.1474086 0.4319048), wk = 0.0031153 k( 248) = ( 0.0780142 0.1351245 0.4319048), wk = 0.0031153 k( 249) = ( 0.0709220 0.1228405 0.4319048), wk = 0.0031153 k( 250) = ( 0.0638298 0.1105564 0.4319048), wk = 0.0031153 k( 251) = ( 0.0567376 0.0982724 0.4319048), wk = 0.0031153 k( 252) = ( 0.0496454 0.0859883 0.4319048), wk = 0.0031153 k( 253) = ( 0.0425532 0.0737043 0.4319048), wk = 0.0031153 k( 254) = ( 0.0354610 0.0614202 0.4319048), wk = 0.0031153 k( 255) = ( 0.0283688 0.0491362 0.4319048), wk = 0.0031153 k( 256) = ( 0.0212766 0.0368522 0.4319048), wk = 0.0031153 k( 257) = ( 0.0141844 0.0245681 0.4319048), wk = 0.0031153 k( 258) = ( 0.0070922 0.0122841 0.4319048), wk = 0.0031153 k( 259) = ( 0.0000000 0.0000000 0.4319048), wk = 0.0031153 k( 260) = ( 0.5000000 0.2886751 0.4319048), wk = 0.0031153 k( 261) = ( 0.5000000 0.2886751 0.4175079), wk = 0.0031153 k( 262) = ( 0.5000000 0.2886751 0.4031111), wk = 0.0031153 k( 263) = ( 0.5000000 0.2886751 0.3887143), wk = 0.0031153 k( 264) = ( 0.5000000 0.2886751 0.3743175), wk = 0.0031153 k( 265) = ( 0.5000000 0.2886751 0.3599206), wk = 0.0031153 k( 266) = ( 0.5000000 0.2886751 0.3455238), wk = 0.0031153 k( 267) = ( 0.5000000 0.2886751 0.3311270), wk = 0.0031153 k( 268) = ( 0.5000000 0.2886751 0.3167302), wk = 0.0031153 k( 269) = ( 0.5000000 0.2886751 0.3023333), wk = 0.0031153 k( 270) = ( 0.5000000 0.2886751 0.2879365), wk = 0.0031153 k( 271) = ( 0.5000000 0.2886751 0.2735397), wk = 0.0031153 k( 272) = ( 0.5000000 0.2886751 0.2591429), wk = 0.0031153 k( 273) = ( 0.5000000 0.2886751 0.2447460), wk = 0.0031153 k( 274) = ( 0.5000000 0.2886751 0.2303492), wk = 0.0031153 k( 275) = ( 0.5000000 0.2886751 0.2159524), wk = 0.0031153 k( 276) = ( 0.5000000 0.2886751 0.2015556), wk = 0.0031153 k( 277) = ( 0.5000000 0.2886751 0.1871587), wk = 0.0031153 k( 278) = ( 0.5000000 0.2886751 0.1727619), wk = 0.0031153 k( 279) = ( 0.5000000 0.2886751 0.1583651), wk = 0.0031153 k( 280) = ( 0.5000000 0.2886751 0.1439683), wk = 0.0031153 k( 281) = ( 0.5000000 0.2886751 0.1295714), wk = 0.0031153 k( 282) = ( 0.5000000 0.2886751 0.1151746), wk = 0.0031153 k( 283) = ( 0.5000000 0.2886751 0.1007778), wk = 0.0031153 k( 284) = ( 0.5000000 0.2886751 0.0863810), wk = 0.0031153 k( 285) = ( 0.5000000 0.2886751 0.0719841), wk = 0.0031153 k( 286) = ( 0.5000000 0.2886751 0.0575873), wk = 0.0031153 k( 287) = ( 0.5000000 0.2886751 0.0431905), wk = 0.0031153 k( 288) = ( 0.5000000 0.2886751 0.0287936), wk = 0.0031153 k( 289) = ( 0.5000000 0.2886751 0.0143968), wk = 0.0031153 k( 290) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0031153 k( 291) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0031153 k( 292) = ( 0.3333333 0.5773503 0.0143968), wk = 0.0031153 k( 293) = ( 0.3333333 0.5773503 0.0287936), wk = 0.0031153 k( 294) = ( 0.3333333 0.5773503 0.0431905), wk = 0.0031153 k( 295) = ( 0.3333333 0.5773503 0.0575873), wk = 0.0031153 k( 296) = ( 0.3333333 0.5773503 0.0719841), wk = 0.0031153 k( 297) = ( 0.3333333 0.5773503 0.0863810), wk = 0.0031153 k( 298) = ( 0.3333333 0.5773503 0.1007778), wk = 0.0031153 k( 299) = ( 0.3333333 0.5773503 0.1151746), wk = 0.0031153 k( 300) = ( 0.3333333 0.5773503 0.1295714), wk = 0.0031153 k( 301) = ( 0.3333333 0.5773503 0.1439683), wk = 0.0031153 k( 302) = ( 0.3333333 0.5773503 0.1583651), wk = 0.0031153 k( 303) = ( 0.3333333 0.5773503 0.1727619), wk = 0.0031153 k( 304) = ( 0.3333333 0.5773503 0.1871587), wk = 0.0031153 k( 305) = ( 0.3333333 0.5773503 0.2015556), wk = 0.0031153 k( 306) = ( 0.3333333 0.5773503 0.2159524), wk = 0.0031153 k( 307) = ( 0.3333333 0.5773503 0.2303492), wk = 0.0031153 k( 308) = ( 0.3333333 0.5773503 0.2447460), wk = 0.0031153 k( 309) = ( 0.3333333 0.5773503 0.2591429), wk = 0.0031153 k( 310) = ( 0.3333333 0.5773503 0.2735397), wk = 0.0031153 k( 311) = ( 0.3333333 0.5773503 0.2879365), wk = 0.0031153 k( 312) = ( 0.3333333 0.5773503 0.3023333), wk = 0.0031153 k( 313) = ( 0.3333333 0.5773503 0.3167302), wk = 0.0031153 k( 314) = ( 0.3333333 0.5773503 0.3311270), wk = 0.0031153 k( 315) = ( 0.3333333 0.5773503 0.3455238), wk = 0.0031153 k( 316) = ( 0.3333333 0.5773503 0.3599206), wk = 0.0031153 k( 317) = ( 0.3333333 0.5773503 0.3743175), wk = 0.0031153 k( 318) = ( 0.3333333 0.5773503 0.3887143), wk = 0.0031153 k( 319) = ( 0.3333333 0.5773503 0.4031111), wk = 0.0031153 k( 320) = ( 0.3333333 0.5773503 0.4175079), wk = 0.0031153 k( 321) = ( 0.3333333 0.5773503 0.4319048), wk = 0.0031153 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031153 k( 2) = ( 0.0125000 0.0000000 -0.0000000), wk = 0.0031153 k( 3) = ( 0.0250000 0.0000000 -0.0000000), wk = 0.0031153 k( 4) = ( 0.0375000 0.0000000 0.0000000), wk = 0.0031153 k( 5) = ( 0.0500000 0.0000000 -0.0000000), wk = 0.0031153 k( 6) = ( 0.0625000 0.0000000 0.0000000), wk = 0.0031153 k( 7) = ( 0.0750000 0.0000000 0.0000000), wk = 0.0031153 k( 8) = ( 0.0875000 0.0000000 0.0000000), wk = 0.0031153 k( 9) = ( 0.1000000 0.0000000 -0.0000000), wk = 0.0031153 k( 10) = ( 0.1125000 0.0000000 -0.0000000), wk = 0.0031153 k( 11) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0031153 k( 12) = ( 0.1375000 0.0000000 0.0000000), wk = 0.0031153 k( 13) = ( 0.1500000 0.0000000 0.0000000), wk = 0.0031153 k( 14) = ( 0.1625000 0.0000000 0.0000000), wk = 0.0031153 k( 15) = ( 0.1750000 0.0000000 0.0000000), wk = 0.0031153 k( 16) = ( 0.1875000 0.0000000 -0.0000000), wk = 0.0031153 k( 17) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0031153 k( 18) = ( 0.2125000 0.0000000 -0.0000000), wk = 0.0031153 k( 19) = ( 0.2250000 0.0000000 -0.0000000), wk = 0.0031153 k( 20) = ( 0.2375000 0.0000000 -0.0000000), wk = 0.0031153 k( 21) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0031153 k( 22) = ( 0.2625000 0.0000000 0.0000000), wk = 0.0031153 k( 23) = ( 0.2750000 0.0000000 0.0000000), wk = 0.0031153 k( 24) = ( 0.2875000 0.0000000 -0.0000000), wk = 0.0031153 k( 25) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0031153 k( 26) = ( 0.3125000 0.0000000 0.0000000), wk = 0.0031153 k( 27) = ( 0.3250000 0.0000000 0.0000000), wk = 0.0031153 k( 28) = ( 0.3375000 0.0000000 0.0000000), wk = 0.0031153 k( 29) = ( 0.3500000 0.0000000 0.0000000), wk = 0.0031153 k( 30) = ( 0.3625000 0.0000000 -0.0000000), wk = 0.0031153 k( 31) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0031153 k( 32) = ( 0.3875000 0.0000000 0.0000000), wk = 0.0031153 k( 33) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0031153 k( 34) = ( 0.4125000 0.0000000 -0.0000000), wk = 0.0031153 k( 35) = ( 0.4250000 0.0000000 -0.0000000), wk = 0.0031153 k( 36) = ( 0.4375000 0.0000000 -0.0000000), wk = 0.0031153 k( 37) = ( 0.4500000 0.0000000 -0.0000000), wk = 0.0031153 k( 38) = ( 0.4625000 0.0000000 -0.0000000), wk = 0.0031153 k( 39) = ( 0.4750000 0.0000000 -0.0000000), wk = 0.0031153 k( 40) = ( 0.4875000 0.0000000 -0.0000000), wk = 0.0031153 k( 41) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031153 k( 42) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031153 k( 43) = ( 0.4930556 0.0138889 0.0000000), wk = 0.0031153 k( 44) = ( 0.4861111 0.0277778 -0.0000000), wk = 0.0031153 k( 45) = ( 0.4791667 0.0416667 0.0000000), wk = 0.0031153 k( 46) = ( 0.4722222 0.0555556 -0.0000000), wk = 0.0031153 k( 47) = ( 0.4652778 0.0694444 -0.0000000), wk = 0.0031153 k( 48) = ( 0.4583333 0.0833333 0.0000000), wk = 0.0031153 k( 49) = ( 0.4513889 0.0972222 -0.0000000), wk = 0.0031153 k( 50) = ( 0.4444444 0.1111111 0.0000000), wk = 0.0031153 k( 51) = ( 0.4375000 0.1250000 -0.0000000), wk = 0.0031153 k( 52) = ( 0.4305556 0.1388889 0.0000000), wk = 0.0031153 k( 53) = ( 0.4236111 0.1527778 -0.0000000), wk = 0.0031153 k( 54) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0031153 k( 55) = ( 0.4097222 0.1805556 0.0000000), wk = 0.0031153 k( 56) = ( 0.4027778 0.1944444 -0.0000000), wk = 0.0031153 k( 57) = ( 0.3958333 0.2083333 0.0000000), wk = 0.0031153 k( 58) = ( 0.3888889 0.2222222 -0.0000000), wk = 0.0031153 k( 59) = ( 0.3819444 0.2361111 0.0000000), wk = 0.0031153 k( 60) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0031153 k( 61) = ( 0.3680556 0.2638889 -0.0000000), wk = 0.0031153 k( 62) = ( 0.3611111 0.2777778 0.0000000), wk = 0.0031153 k( 63) = ( 0.3541667 0.2916667 0.0000000), wk = 0.0031153 k( 64) = ( 0.3472222 0.3055556 -0.0000000), wk = 0.0031153 k( 65) = ( 0.3402778 0.3194444 -0.0000000), wk = 0.0031153 k( 66) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0031153 k( 67) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0031153 k( 68) = ( 0.3262411 0.3262411 -0.0000000), wk = 0.0031153 k( 69) = ( 0.3191489 0.3191489 0.0000000), wk = 0.0031153 k( 70) = ( 0.3120567 0.3120567 0.0000000), wk = 0.0031153 k( 71) = ( 0.3049645 0.3049645 -0.0000000), wk = 0.0031153 k( 72) = ( 0.2978723 0.2978723 0.0000000), wk = 0.0031153 k( 73) = ( 0.2907801 0.2907801 0.0000000), wk = 0.0031153 k( 74) = ( 0.2836879 0.2836879 0.0000000), wk = 0.0031153 k( 75) = ( 0.2765957 0.2765957 -0.0000000), wk = 0.0031153 k( 76) = ( 0.2695035 0.2695036 0.0000000), wk = 0.0031153 k( 77) = ( 0.2624113 0.2624114 0.0000000), wk = 0.0031153 k( 78) = ( 0.2553191 0.2553192 -0.0000000), wk = 0.0031153 k( 79) = ( 0.2482270 0.2482270 0.0000000), wk = 0.0031153 k( 80) = ( 0.2411348 0.2411348 -0.0000000), wk = 0.0031153 k( 81) = ( 0.2340425 0.2340426 -0.0000000), wk = 0.0031153 k( 82) = ( 0.2269503 0.2269504 0.0000000), wk = 0.0031153 k( 83) = ( 0.2198582 0.2198582 -0.0000000), wk = 0.0031153 k( 84) = ( 0.2127660 0.2127660 0.0000000), wk = 0.0031153 k( 85) = ( 0.2056738 0.2056738 -0.0000000), wk = 0.0031153 k( 86) = ( 0.1985816 0.1985816 -0.0000000), wk = 0.0031153 k( 87) = ( 0.1914894 0.1914894 0.0000000), wk = 0.0031153 k( 88) = ( 0.1843972 0.1843972 0.0000000), wk = 0.0031153 k( 89) = ( 0.1773050 0.1773050 0.0000000), wk = 0.0031153 k( 90) = ( 0.1702128 0.1702128 -0.0000000), wk = 0.0031153 k( 91) = ( 0.1631206 0.1631206 -0.0000000), wk = 0.0031153 k( 92) = ( 0.1560284 0.1560284 0.0000000), wk = 0.0031153 k( 93) = ( 0.1489362 0.1489362 0.0000000), wk = 0.0031153 k( 94) = ( 0.1418440 0.1418440 0.0000000), wk = 0.0031153 k( 95) = ( 0.1347518 0.1347518 -0.0000000), wk = 0.0031153 k( 96) = ( 0.1276596 0.1276596 0.0000000), wk = 0.0031153 k( 97) = ( 0.1205674 0.1205674 0.0000000), wk = 0.0031153 k( 98) = ( 0.1134752 0.1134752 -0.0000000), wk = 0.0031153 k( 99) = ( 0.1063830 0.1063830 0.0000000), wk = 0.0031153 k( 100) = ( 0.0992908 0.0992908 -0.0000000), wk = 0.0031153 k( 101) = ( 0.0921986 0.0921986 0.0000000), wk = 0.0031153 k( 102) = ( 0.0851064 0.0851064 0.0000000), wk = 0.0031153 k( 103) = ( 0.0780142 0.0780142 0.0000000), wk = 0.0031153 k( 104) = ( 0.0709220 0.0709220 -0.0000000), wk = 0.0031153 k( 105) = ( 0.0638298 0.0638298 0.0000000), wk = 0.0031153 k( 106) = ( 0.0567376 0.0567376 -0.0000000), wk = 0.0031153 k( 107) = ( 0.0496454 0.0496454 -0.0000000), wk = 0.0031153 k( 108) = ( 0.0425532 0.0425532 0.0000000), wk = 0.0031153 k( 109) = ( 0.0354610 0.0354610 0.0000000), wk = 0.0031153 k( 110) = ( 0.0283688 0.0283688 0.0000000), wk = 0.0031153 k( 111) = ( 0.0212766 0.0212766 0.0000000), wk = 0.0031153 k( 112) = ( 0.0141844 0.0141844 0.0000000), wk = 0.0031153 k( 113) = ( 0.0070922 0.0070922 0.0000000), wk = 0.0031153 k( 114) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031153 k( 115) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031153 k( 116) = ( 0.0000000 0.0000000 0.0166667), wk = 0.0031153 k( 117) = ( 0.0000000 0.0000000 0.0333333), wk = 0.0031153 k( 118) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0031153 k( 119) = ( 0.0000000 0.0000000 0.0666667), wk = 0.0031153 k( 120) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0031153 k( 121) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0031153 k( 122) = ( 0.0000000 0.0000000 0.1166667), wk = 0.0031153 k( 123) = ( 0.0000000 0.0000000 0.1333333), wk = 0.0031153 k( 124) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0031153 k( 125) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0031153 k( 126) = ( 0.0000000 0.0000000 0.1833333), wk = 0.0031153 k( 127) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0031153 k( 128) = ( 0.0000000 0.0000000 0.2166667), wk = 0.0031153 k( 129) = ( 0.0000000 0.0000000 0.2333333), wk = 0.0031153 k( 130) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0031153 k( 131) = ( 0.0000000 0.0000000 0.2666667), wk = 0.0031153 k( 132) = ( 0.0000000 0.0000000 0.2833333), wk = 0.0031153 k( 133) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0031153 k( 134) = ( 0.0000000 0.0000000 0.3166667), wk = 0.0031153 k( 135) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0031153 k( 136) = ( 0.0000000 0.0000000 0.3500000), wk = 0.0031153 k( 137) = ( 0.0000000 0.0000000 0.3666667), wk = 0.0031153 k( 138) = ( 0.0000000 0.0000000 0.3833333), wk = 0.0031153 k( 139) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0031153 k( 140) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0031153 k( 141) = ( 0.0000000 0.0000000 0.4333333), wk = 0.0031153 k( 142) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0031153 k( 143) = ( 0.0000000 0.0000000 0.4666667), wk = 0.0031153 k( 144) = ( 0.0000000 0.0000000 0.4833333), wk = 0.0031153 k( 145) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031153 k( 146) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031153 k( 147) = ( 0.0125000 0.0000000 0.5000000), wk = 0.0031153 k( 148) = ( 0.0250000 0.0000000 0.5000000), wk = 0.0031153 k( 149) = ( 0.0375000 0.0000000 0.5000000), wk = 0.0031153 k( 150) = ( 0.0500000 0.0000000 0.5000000), wk = 0.0031153 k( 151) = ( 0.0625000 0.0000000 0.5000000), wk = 0.0031153 k( 152) = ( 0.0750000 0.0000000 0.5000000), wk = 0.0031153 k( 153) = ( 0.0875000 0.0000000 0.5000000), wk = 0.0031153 k( 154) = ( 0.1000000 0.0000000 0.5000000), wk = 0.0031153 k( 155) = ( 0.1125000 0.0000000 0.5000000), wk = 0.0031153 k( 156) = ( 0.1250000 0.0000000 0.5000000), wk = 0.0031153 k( 157) = ( 0.1375000 0.0000000 0.5000000), wk = 0.0031153 k( 158) = ( 0.1500000 0.0000000 0.5000000), wk = 0.0031153 k( 159) = ( 0.1625000 0.0000000 0.5000000), wk = 0.0031153 k( 160) = ( 0.1750000 0.0000000 0.5000000), wk = 0.0031153 k( 161) = ( 0.1875000 0.0000000 0.5000000), wk = 0.0031153 k( 162) = ( 0.2000000 0.0000000 0.5000000), wk = 0.0031153 k( 163) = ( 0.2125000 0.0000000 0.5000000), wk = 0.0031153 k( 164) = ( 0.2250000 0.0000000 0.5000000), wk = 0.0031153 k( 165) = ( 0.2375000 0.0000000 0.5000000), wk = 0.0031153 k( 166) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0031153 k( 167) = ( 0.2625000 0.0000000 0.5000000), wk = 0.0031153 k( 168) = ( 0.2750000 0.0000000 0.5000000), wk = 0.0031153 k( 169) = ( 0.2875000 0.0000000 0.5000000), wk = 0.0031153 k( 170) = ( 0.3000000 0.0000000 0.5000000), wk = 0.0031153 k( 171) = ( 0.3125000 0.0000000 0.5000000), wk = 0.0031153 k( 172) = ( 0.3250000 0.0000000 0.5000000), wk = 0.0031153 k( 173) = ( 0.3375000 0.0000000 0.5000000), wk = 0.0031153 k( 174) = ( 0.3500000 0.0000000 0.5000000), wk = 0.0031153 k( 175) = ( 0.3625000 0.0000000 0.5000000), wk = 0.0031153 k( 176) = ( 0.3750000 0.0000000 0.5000000), wk = 0.0031153 k( 177) = ( 0.3875000 0.0000000 0.5000000), wk = 0.0031153 k( 178) = ( 0.4000000 0.0000000 0.5000000), wk = 0.0031153 k( 179) = ( 0.4125000 0.0000000 0.5000000), wk = 0.0031153 k( 180) = ( 0.4250000 0.0000000 0.5000000), wk = 0.0031153 k( 181) = ( 0.4375000 0.0000000 0.5000000), wk = 0.0031153 k( 182) = ( 0.4500000 0.0000000 0.5000000), wk = 0.0031153 k( 183) = ( 0.4625000 0.0000000 0.5000000), wk = 0.0031153 k( 184) = ( 0.4750000 0.0000000 0.5000000), wk = 0.0031153 k( 185) = ( 0.4875000 0.0000000 0.5000000), wk = 0.0031153 k( 186) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031153 k( 187) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031153 k( 188) = ( 0.4930556 0.0138889 0.5000000), wk = 0.0031153 k( 189) = ( 0.4861111 0.0277778 0.5000000), wk = 0.0031153 k( 190) = ( 0.4791667 0.0416667 0.5000000), wk = 0.0031153 k( 191) = ( 0.4722222 0.0555556 0.5000000), wk = 0.0031153 k( 192) = ( 0.4652778 0.0694444 0.5000000), wk = 0.0031153 k( 193) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0031153 k( 194) = ( 0.4513889 0.0972222 0.5000000), wk = 0.0031153 k( 195) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0031153 k( 196) = ( 0.4375000 0.1250000 0.5000000), wk = 0.0031153 k( 197) = ( 0.4305556 0.1388889 0.5000000), wk = 0.0031153 k( 198) = ( 0.4236111 0.1527778 0.5000000), wk = 0.0031153 k( 199) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0031153 k( 200) = ( 0.4097222 0.1805556 0.5000000), wk = 0.0031153 k( 201) = ( 0.4027778 0.1944444 0.5000000), wk = 0.0031153 k( 202) = ( 0.3958333 0.2083333 0.5000000), wk = 0.0031153 k( 203) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0031153 k( 204) = ( 0.3819444 0.2361111 0.5000000), wk = 0.0031153 k( 205) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0031153 k( 206) = ( 0.3680556 0.2638889 0.5000000), wk = 0.0031153 k( 207) = ( 0.3611111 0.2777778 0.5000000), wk = 0.0031153 k( 208) = ( 0.3541667 0.2916667 0.5000000), wk = 0.0031153 k( 209) = ( 0.3472222 0.3055556 0.5000000), wk = 0.0031153 k( 210) = ( 0.3402778 0.3194444 0.5000000), wk = 0.0031153 k( 211) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0031153 k( 212) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0031153 k( 213) = ( 0.3262411 0.3262411 0.5000000), wk = 0.0031153 k( 214) = ( 0.3191489 0.3191489 0.5000000), wk = 0.0031153 k( 215) = ( 0.3120567 0.3120567 0.5000000), wk = 0.0031153 k( 216) = ( 0.3049645 0.3049645 0.5000000), wk = 0.0031153 k( 217) = ( 0.2978723 0.2978723 0.5000000), wk = 0.0031153 k( 218) = ( 0.2907801 0.2907801 0.5000000), wk = 0.0031153 k( 219) = ( 0.2836879 0.2836879 0.5000000), wk = 0.0031153 k( 220) = ( 0.2765957 0.2765957 0.5000000), wk = 0.0031153 k( 221) = ( 0.2695035 0.2695036 0.5000000), wk = 0.0031153 k( 222) = ( 0.2624113 0.2624114 0.5000000), wk = 0.0031153 k( 223) = ( 0.2553191 0.2553192 0.5000000), wk = 0.0031153 k( 224) = ( 0.2482270 0.2482270 0.5000000), wk = 0.0031153 k( 225) = ( 0.2411348 0.2411348 0.5000000), wk = 0.0031153 k( 226) = ( 0.2340425 0.2340426 0.5000000), wk = 0.0031153 k( 227) = ( 0.2269503 0.2269504 0.5000000), wk = 0.0031153 k( 228) = ( 0.2198582 0.2198582 0.5000000), wk = 0.0031153 k( 229) = ( 0.2127660 0.2127660 0.5000000), wk = 0.0031153 k( 230) = ( 0.2056738 0.2056738 0.5000000), wk = 0.0031153 k( 231) = ( 0.1985816 0.1985816 0.5000000), wk = 0.0031153 k( 232) = ( 0.1914894 0.1914894 0.5000000), wk = 0.0031153 k( 233) = ( 0.1843972 0.1843972 0.5000000), wk = 0.0031153 k( 234) = ( 0.1773050 0.1773050 0.5000000), wk = 0.0031153 k( 235) = ( 0.1702128 0.1702128 0.5000000), wk = 0.0031153 k( 236) = ( 0.1631206 0.1631206 0.5000000), wk = 0.0031153 k( 237) = ( 0.1560284 0.1560284 0.5000000), wk = 0.0031153 k( 238) = ( 0.1489362 0.1489362 0.5000000), wk = 0.0031153 k( 239) = ( 0.1418440 0.1418440 0.5000000), wk = 0.0031153 k( 240) = ( 0.1347518 0.1347518 0.5000000), wk = 0.0031153 k( 241) = ( 0.1276596 0.1276596 0.5000000), wk = 0.0031153 k( 242) = ( 0.1205674 0.1205674 0.5000000), wk = 0.0031153 k( 243) = ( 0.1134752 0.1134752 0.5000000), wk = 0.0031153 k( 244) = ( 0.1063830 0.1063830 0.5000000), wk = 0.0031153 k( 245) = ( 0.0992908 0.0992908 0.5000000), wk = 0.0031153 k( 246) = ( 0.0921986 0.0921986 0.5000000), wk = 0.0031153 k( 247) = ( 0.0851064 0.0851064 0.5000000), wk = 0.0031153 k( 248) = ( 0.0780142 0.0780142 0.5000000), wk = 0.0031153 k( 249) = ( 0.0709220 0.0709220 0.5000000), wk = 0.0031153 k( 250) = ( 0.0638298 0.0638298 0.5000000), wk = 0.0031153 k( 251) = ( 0.0567376 0.0567376 0.5000000), wk = 0.0031153 k( 252) = ( 0.0496454 0.0496454 0.5000000), wk = 0.0031153 k( 253) = ( 0.0425532 0.0425532 0.5000000), wk = 0.0031153 k( 254) = ( 0.0354610 0.0354610 0.5000000), wk = 0.0031153 k( 255) = ( 0.0283688 0.0283688 0.5000000), wk = 0.0031153 k( 256) = ( 0.0212766 0.0212766 0.5000000), wk = 0.0031153 k( 257) = ( 0.0141844 0.0141844 0.5000000), wk = 0.0031153 k( 258) = ( 0.0070922 0.0070922 0.5000000), wk = 0.0031153 k( 259) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031153 k( 260) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031153 k( 261) = ( 0.5000000 0.0000000 0.4833333), wk = 0.0031153 k( 262) = ( 0.5000000 0.0000000 0.4666667), wk = 0.0031153 k( 263) = ( 0.5000000 0.0000000 0.4500000), wk = 0.0031153 k( 264) = ( 0.5000000 0.0000000 0.4333333), wk = 0.0031153 k( 265) = ( 0.5000000 0.0000000 0.4166667), wk = 0.0031153 k( 266) = ( 0.5000000 0.0000000 0.4000000), wk = 0.0031153 k( 267) = ( 0.5000000 0.0000000 0.3833333), wk = 0.0031153 k( 268) = ( 0.5000000 0.0000000 0.3666667), wk = 0.0031153 k( 269) = ( 0.5000000 0.0000000 0.3500000), wk = 0.0031153 k( 270) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0031153 k( 271) = ( 0.5000000 0.0000000 0.3166667), wk = 0.0031153 k( 272) = ( 0.5000000 0.0000000 0.3000000), wk = 0.0031153 k( 273) = ( 0.5000000 0.0000000 0.2833333), wk = 0.0031153 k( 274) = ( 0.5000000 0.0000000 0.2666667), wk = 0.0031153 k( 275) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0031153 k( 276) = ( 0.5000000 0.0000000 0.2333333), wk = 0.0031153 k( 277) = ( 0.5000000 0.0000000 0.2166667), wk = 0.0031153 k( 278) = ( 0.5000000 0.0000000 0.2000000), wk = 0.0031153 k( 279) = ( 0.5000000 0.0000000 0.1833333), wk = 0.0031153 k( 280) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0031153 k( 281) = ( 0.5000000 0.0000000 0.1500000), wk = 0.0031153 k( 282) = ( 0.5000000 0.0000000 0.1333333), wk = 0.0031153 k( 283) = ( 0.5000000 0.0000000 0.1166667), wk = 0.0031153 k( 284) = ( 0.5000000 0.0000000 0.1000000), wk = 0.0031153 k( 285) = ( 0.5000000 0.0000000 0.0833333), wk = 0.0031153 k( 286) = ( 0.5000000 0.0000000 0.0666667), wk = 0.0031153 k( 287) = ( 0.5000000 0.0000000 0.0500000), wk = 0.0031153 k( 288) = ( 0.5000000 0.0000000 0.0333333), wk = 0.0031153 k( 289) = ( 0.5000000 0.0000000 0.0166667), wk = 0.0031153 k( 290) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031153 k( 291) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0031153 k( 292) = ( 0.3333333 0.3333333 0.0166667), wk = 0.0031153 k( 293) = ( 0.3333333 0.3333333 0.0333333), wk = 0.0031153 k( 294) = ( 0.3333333 0.3333333 0.0500000), wk = 0.0031153 k( 295) = ( 0.3333333 0.3333333 0.0666667), wk = 0.0031153 k( 296) = ( 0.3333333 0.3333333 0.0833333), wk = 0.0031153 k( 297) = ( 0.3333333 0.3333333 0.1000000), wk = 0.0031153 k( 298) = ( 0.3333333 0.3333333 0.1166667), wk = 0.0031153 k( 299) = ( 0.3333333 0.3333333 0.1333333), wk = 0.0031153 k( 300) = ( 0.3333333 0.3333333 0.1500000), wk = 0.0031153 k( 301) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0031153 k( 302) = ( 0.3333333 0.3333333 0.1833333), wk = 0.0031153 k( 303) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0031153 k( 304) = ( 0.3333333 0.3333333 0.2166667), wk = 0.0031153 k( 305) = ( 0.3333333 0.3333333 0.2333333), wk = 0.0031153 k( 306) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0031153 k( 307) = ( 0.3333333 0.3333333 0.2666667), wk = 0.0031153 k( 308) = ( 0.3333333 0.3333333 0.2833333), wk = 0.0031153 k( 309) = ( 0.3333333 0.3333333 0.3000000), wk = 0.0031153 k( 310) = ( 0.3333333 0.3333333 0.3166667), wk = 0.0031153 k( 311) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0031153 k( 312) = ( 0.3333333 0.3333333 0.3500000), wk = 0.0031153 k( 313) = ( 0.3333333 0.3333333 0.3666667), wk = 0.0031153 k( 314) = ( 0.3333333 0.3333333 0.3833333), wk = 0.0031153 k( 315) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0031153 k( 316) = ( 0.3333333 0.3333333 0.4166667), wk = 0.0031153 k( 317) = ( 0.3333333 0.3333333 0.4333333), wk = 0.0031153 k( 318) = ( 0.3333333 0.3333333 0.4500000), wk = 0.0031153 k( 319) = ( 0.3333333 0.3333333 0.4666667), wk = 0.0031153 k( 320) = ( 0.3333333 0.3333333 0.4833333), wk = 0.0031153 k( 321) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0031153 Dense grid: 49457 G-vectors FFT dimensions: ( 45, 45, 54) Smooth grid: 25699 G-vectors FFT dimensions: ( 40, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 154, 34) NL pseudopotentials 0.12 Mb ( 77, 102) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1032) G-vector shells 0.00 Mb ( 531) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 154, 136) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 0.11 Mb ( 102, 2, 34) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./KZnSb.save/charge-density.dat Starting wfc are 42 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 45.6 secs Computing kpt #: 2 total cpu time spent up to now is 46.7 secs Computing kpt #: 3 total cpu time spent up to now is 47.6 secs Computing kpt #: 4 total cpu time spent up to now is 48.3 secs Computing kpt #: 5 total cpu time spent up to now is 48.9 secs Computing kpt #: 6 total cpu time spent up to now is 49.5 secs Computing kpt #: 7 total cpu time spent up to now is 50.1 secs Computing kpt #: 8 total cpu time spent up to now is 50.8 secs Computing kpt #: 9 total cpu time spent up to now is 51.7 secs Computing kpt #: 10 total cpu time spent up to now is 52.5 secs Computing kpt #: 11 total cpu time spent up to now is 53.6 secs Computing kpt #: 12 total cpu time spent up to now is 54.9 secs Computing kpt #: 13 total cpu time spent up to now is 56.3 secs Computing kpt #: 14 total cpu time spent up to now is 57.8 secs Computing kpt #: 15 total cpu time spent up to now is 59.2 secs Computing kpt #: 16 total cpu time spent up to now is 60.1 secs Computing kpt #: 17 total cpu time spent up to now is 60.9 secs Computing kpt #: 18 total cpu time spent up to now is 61.6 secs Computing kpt #: 19 total cpu time spent up to now is 62.3 secs Computing kpt #: 20 total cpu time spent up to now is 63.1 secs Computing kpt #: 21 total cpu time spent up to now is 64.1 secs Computing kpt #: 22 total cpu time spent up to now is 64.9 secs Computing kpt #: 23 total cpu time spent up to now is 65.8 secs Computing kpt #: 24 total cpu time spent up to now is 66.8 secs Computing kpt #: 25 total cpu time spent up to now is 67.6 secs Computing kpt #: 26 total cpu time spent up to now is 68.5 secs Computing kpt #: 27 total cpu time spent up to now is 69.4 secs Computing kpt #: 28 total cpu time spent up to now is 70.3 secs Computing kpt #: 29 total cpu time spent up to now is 71.3 secs Computing kpt #: 30 total cpu time spent up to now is 72.9 secs Computing kpt #: 31 total cpu time spent up to now is 74.1 secs Computing kpt #: 32 total cpu time spent up to now is 74.9 secs Computing kpt #: 33 total cpu time spent up to now is 76.0 secs Computing kpt #: 34 total cpu time spent up to now is 76.7 secs Computing kpt #: 35 total cpu time spent up to now is 77.4 secs Computing kpt #: 36 total cpu time spent up to now is 78.1 secs Computing kpt #: 37 total cpu time spent up to now is 78.7 secs Computing kpt #: 38 total cpu time spent up to now is 79.4 secs Computing kpt #: 39 total cpu time spent up to now is 80.1 secs Computing kpt #: 40 total cpu time spent up to now is 80.8 secs Computing kpt #: 41 total cpu time spent up to now is 81.4 secs Computing kpt #: 42 total cpu time spent up to now is 82.0 secs Computing kpt #: 43 total cpu time spent up to now is 82.7 secs Computing kpt #: 44 total cpu time spent up to now is 83.3 secs Computing kpt #: 45 total cpu time spent up to now is 83.9 secs Computing kpt #: 46 total cpu time spent up to now is 84.6 secs Computing kpt #: 47 total cpu time spent up to now is 85.4 secs Computing kpt #: 48 total cpu time spent up to now is 86.4 secs Computing kpt #: 49 total cpu time spent up to now is 87.3 secs Computing kpt #: 50 total cpu time spent up to now is 88.2 secs Computing kpt #: 51 total cpu time spent up to now is 89.5 secs Computing kpt #: 52 total cpu time spent up to now is 90.8 secs Computing kpt #: 53 total cpu time spent up to now is 91.7 secs Computing kpt #: 54 total cpu time spent up to now is 92.5 secs Computing kpt #: 55 total cpu time spent up to now is 93.5 secs Computing kpt #: 56 total cpu time spent up to now is 94.5 secs Computing kpt #: 57 total cpu time spent up to now is 95.3 secs Computing kpt #: 58 total cpu time spent up to now is 96.1 secs Computing kpt #: 59 total cpu time spent up to now is 97.0 secs Computing kpt #: 60 total cpu time spent up to now is 97.7 secs Computing kpt #: 61 total cpu time spent up to now is 98.5 secs Computing kpt #: 62 total cpu time spent up to now is 99.4 secs Computing kpt #: 63 total cpu time spent up to now is 100.5 secs Computing kpt #: 64 total cpu time spent up to now is 101.4 secs Computing kpt #: 65 total cpu time spent up to now is 102.4 secs Computing kpt #: 66 total cpu time spent up to now is 103.6 secs Computing kpt #: 67 total cpu time spent up to now is 104.6 secs Computing kpt #: 68 total cpu time spent up to now is 105.7 secs Computing kpt #: 69 total cpu time spent up to now is 107.0 secs Computing kpt #: 70 total cpu time spent up to now is 108.0 secs Computing kpt #: 71 total cpu time spent up to now is 109.5 secs Computing kpt #: 72 total cpu time spent up to now is 110.7 secs Computing kpt #: 73 total cpu time spent up to now is 111.9 secs Computing kpt #: 74 total cpu time spent up to now is 112.8 secs Computing kpt #: 75 total cpu time spent up to now is 113.6 secs Computing kpt #: 76 total cpu time spent up to now is 114.6 secs Computing kpt #: 77 total cpu time spent up to now is 115.5 secs Computing kpt #: 78 total cpu time spent up to now is 116.4 secs Computing kpt #: 79 total cpu time spent up to now is 117.2 secs Computing kpt #: 80 total cpu time spent up to now is 118.1 secs Computing kpt #: 81 total cpu time spent up to now is 118.8 secs Computing kpt #: 82 total cpu time spent up to now is 119.5 secs Computing kpt #: 83 total cpu time spent up to now is 120.2 secs Computing kpt #: 84 total cpu time spent up to now is 120.8 secs Computing kpt #: 85 total cpu time spent up to now is 121.4 secs Computing kpt #: 86 total cpu time spent up to now is 122.1 secs Computing kpt #: 87 total cpu time spent up to now is 122.9 secs Computing kpt #: 88 total cpu time spent up to now is 123.6 secs Computing kpt #: 89 total cpu time spent up to now is 124.5 secs Computing kpt #: 90 total cpu time spent up to now is 125.2 secs Computing kpt #: 91 total cpu time spent up to now is 126.7 secs Computing kpt #: 92 total cpu time spent up to now is 127.5 secs Computing kpt #: 93 total cpu time spent up to now is 128.1 secs Computing kpt #: 94 total cpu time spent up to now is 128.8 secs Computing kpt #: 95 total cpu time spent up to now is 129.4 secs Computing kpt #: 96 total cpu time spent up to now is 130.2 secs Computing kpt #: 97 total cpu time spent up to now is 130.8 secs Computing kpt #: 98 total cpu time spent up to now is 131.5 secs Computing kpt #: 99 total cpu time spent up to now is 132.2 secs Computing kpt #: 100 total cpu time spent up to now is 132.9 secs Computing kpt #: 101 total cpu time spent up to now is 133.9 secs Computing kpt #: 102 total cpu time spent up to now is 134.7 secs Computing kpt #: 103 total cpu time spent up to now is 135.8 secs Computing kpt #: 104 total cpu time spent up to now is 136.5 secs Computing kpt #: 105 total cpu time spent up to now is 137.2 secs Computing kpt #: 106 total cpu time spent up to now is 138.6 secs Computing kpt #: 107 total cpu time spent up to now is 139.3 secs Computing kpt #: 108 total cpu time spent up to now is 140.1 secs Computing kpt #: 109 total cpu time spent up to now is 140.8 secs Computing kpt #: 110 total cpu time spent up to now is 141.4 secs Computing kpt #: 111 total cpu time spent up to now is 142.1 secs Computing kpt #: 112 total cpu time spent up to now is 142.8 secs Computing kpt #: 113 total cpu time spent up to now is 143.4 secs Computing kpt #: 114 total cpu time spent up to now is 144.1 secs Computing kpt #: 115 total cpu time spent up to now is 144.7 secs Computing kpt #: 116 total cpu time spent up to now is 145.3 secs Computing kpt #: 117 total cpu time spent up to now is 146.0 secs Computing kpt #: 118 total cpu time spent up to now is 146.5 secs Computing kpt #: 119 total cpu time spent up to now is 147.2 secs Computing kpt #: 120 total cpu time spent up to now is 147.8 secs Computing kpt #: 121 total cpu time spent up to now is 148.5 secs Computing kpt #: 122 total cpu time spent up to now is 149.1 secs Computing kpt #: 123 total cpu time spent up to now is 149.7 secs Computing kpt #: 124 total cpu time spent up to now is 150.3 secs Computing kpt #: 125 total cpu time spent up to now is 150.9 secs Computing kpt #: 126 total cpu time spent up to now is 151.5 secs Computing kpt #: 127 total cpu time spent up to now is 152.1 secs Computing kpt #: 128 total cpu time spent up to now is 152.7 secs Computing kpt #: 129 total cpu time spent up to now is 153.5 secs Computing kpt #: 130 total cpu time spent up to now is 154.2 secs Computing kpt #: 131 total cpu time spent up to now is 154.8 secs Computing kpt #: 132 total cpu time spent up to now is 155.5 secs Computing kpt #: 133 total cpu time spent up to now is 156.2 secs Computing kpt #: 134 total cpu time spent up to now is 157.1 secs Computing kpt #: 135 total cpu time spent up to now is 157.8 secs Computing kpt #: 136 total cpu time spent up to now is 158.5 secs Computing kpt #: 137 total cpu time spent up to now is 159.2 secs Computing kpt #: 138 total cpu time spent up to now is 159.9 secs Computing kpt #: 139 total cpu time spent up to now is 160.6 secs Computing kpt #: 140 total cpu time spent up to now is 161.4 secs Computing kpt #: 141 total cpu time spent up to now is 162.0 secs Computing kpt #: 142 total cpu time spent up to now is 162.8 secs Computing kpt #: 143 total cpu time spent up to now is 163.4 secs Computing kpt #: 144 total cpu time spent up to now is 164.1 secs Computing kpt #: 145 total cpu time spent up to now is 164.9 secs Computing kpt #: 146 total cpu time spent up to now is 165.6 secs Computing kpt #: 147 total cpu time spent up to now is 166.3 secs Computing kpt #: 148 total cpu time spent up to now is 167.0 secs Computing kpt #: 149 total cpu time spent up to now is 167.8 secs Computing kpt #: 150 total cpu time spent up to now is 168.4 secs Computing kpt #: 151 total cpu time spent up to now is 169.1 secs Computing kpt #: 152 total cpu time spent up to now is 169.8 secs Computing kpt #: 153 total cpu time spent up to now is 170.4 secs Computing kpt #: 154 total cpu time spent up to now is 171.1 secs Computing kpt #: 155 total cpu time spent up to now is 171.8 secs Computing kpt #: 156 total cpu time spent up to now is 172.5 secs Computing kpt #: 157 total cpu time spent up to now is 173.1 secs Computing kpt #: 158 total cpu time spent up to now is 173.8 secs Computing kpt #: 159 total cpu time spent up to now is 174.5 secs Computing kpt #: 160 total cpu time spent up to now is 175.1 secs Computing kpt #: 161 total cpu time spent up to now is 175.8 secs Computing kpt #: 162 total cpu time spent up to now is 176.5 secs Computing kpt #: 163 total cpu time spent up to now is 177.5 secs Computing kpt #: 164 total cpu time spent up to now is 178.2 secs Computing kpt #: 165 total cpu time spent up to now is 178.9 secs Computing kpt #: 166 total cpu time spent up to now is 179.7 secs Computing kpt #: 167 total cpu time spent up to now is 180.9 secs Computing kpt #: 168 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 182.7 secs Computing kpt #: 169 total cpu time spent up to now is 184.4 secs Computing kpt #: 170 total cpu time spent up to now is 185.5 secs Computing kpt #: 171 total cpu time spent up to now is 187.6 secs Computing kpt #: 172 total cpu time spent up to now is 188.6 secs Computing kpt #: 173 total cpu time spent up to now is 189.7 secs Computing kpt #: 174 total cpu time spent up to now is 190.8 secs Computing kpt #: 175 total cpu time spent up to now is 191.8 secs Computing kpt #: 176 total cpu time spent up to now is 192.9 secs Computing kpt #: 177 total cpu time spent up to now is 194.0 secs Computing kpt #: 178 total cpu time spent up to now is 194.9 secs Computing kpt #: 179 total cpu time spent up to now is 196.0 secs Computing kpt #: 180 total cpu time spent up to now is 197.1 secs Computing kpt #: 181 total cpu time spent up to now is 198.1 secs Computing kpt #: 182 total cpu time spent up to now is 199.1 secs Computing kpt #: 183 total cpu time spent up to now is 200.1 secs Computing kpt #: 184 total cpu time spent up to now is 201.3 secs Computing kpt #: 185 total cpu time spent up to now is 202.4 secs Computing kpt #: 186 total cpu time spent up to now is 203.4 secs Computing kpt #: 187 total cpu time spent up to now is 204.4 secs Computing kpt #: 188 total cpu time spent up to now is 205.4 secs Computing kpt #: 189 total cpu time spent up to now is 206.4 secs Computing kpt #: 190 total cpu time spent up to now is 207.4 secs Computing kpt #: 191 total cpu time spent up to now is 208.4 secs Computing kpt #: 192 total cpu time spent up to now is 209.6 secs Computing kpt #: 193 total cpu time spent up to now is 210.7 secs Computing kpt #: 194 total cpu time spent up to now is 212.3 secs Computing kpt #: 195 total cpu time spent up to now is 213.5 secs Computing kpt #: 196 total cpu time spent up to now is 214.8 secs Computing kpt #: 197 total cpu time spent up to now is 216.1 secs Computing kpt #: 198 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 218.2 secs Computing kpt #: 199 total cpu time spent up to now is 219.6 secs Computing kpt #: 200 total cpu time spent up to now is 220.8 secs Computing kpt #: 201 total cpu time spent up to now is 222.0 secs Computing kpt #: 202 total cpu time spent up to now is 223.0 secs Computing kpt #: 203 total cpu time spent up to now is 224.1 secs Computing kpt #: 204 total cpu time spent up to now is 225.5 secs Computing kpt #: 205 total cpu time spent up to now is 226.3 secs Computing kpt #: 206 total cpu time spent up to now is 227.0 secs Computing kpt #: 207 total cpu time spent up to now is 227.7 secs Computing kpt #: 208 total cpu time spent up to now is 228.4 secs Computing kpt #: 209 total cpu time spent up to now is 229.2 secs Computing kpt #: 210 total cpu time spent up to now is 229.9 secs Computing kpt #: 211 total cpu time spent up to now is 230.7 secs Computing kpt #: 212 total cpu time spent up to now is 231.6 secs Computing kpt #: 213 total cpu time spent up to now is 232.5 secs Computing kpt #: 214 total cpu time spent up to now is 233.2 secs Computing kpt #: 215 total cpu time spent up to now is 234.0 secs Computing kpt #: 216 total cpu time spent up to now is 234.8 secs Computing kpt #: 217 total cpu time spent up to now is 235.5 secs Computing kpt #: 218 total cpu time spent up to now is 236.3 secs Computing kpt #: 219 total cpu time spent up to now is 237.0 secs Computing kpt #: 220 total cpu time spent up to now is 237.7 secs Computing kpt #: 221 total cpu time spent up to now is 238.5 secs Computing kpt #: 222 total cpu time spent up to now is 239.4 secs Computing kpt #: 223 total cpu time spent up to now is 240.1 secs Computing kpt #: 224 total cpu time spent up to now is 240.7 secs Computing kpt #: 225 total cpu time spent up to now is 241.3 secs Computing kpt #: 226 total cpu time spent up to now is 242.0 secs Computing kpt #: 227 total cpu time spent up to now is 242.6 secs Computing kpt #: 228 total cpu time spent up to now is 243.3 secs Computing kpt #: 229 total cpu time spent up to now is 244.0 secs Computing kpt #: 230 total cpu time spent up to now is 244.8 secs Computing kpt #: 231 total cpu time spent up to now is 245.6 secs Computing kpt #: 232 total cpu time spent up to now is 246.3 secs Computing kpt #: 233 total cpu time spent up to now is 247.0 secs Computing kpt #: 234 total cpu time spent up to now is 247.7 secs Computing kpt #: 235 total cpu time spent up to now is 248.5 secs Computing kpt #: 236 total cpu time spent up to now is 249.3 secs Computing kpt #: 237 total cpu time spent up to now is 250.2 secs Computing kpt #: 238 total cpu time spent up to now is 251.0 secs Computing kpt #: 239 total cpu time spent up to now is 252.0 secs Computing kpt #: 240 total cpu time spent up to now is 253.0 secs Computing kpt #: 241 total cpu time spent up to now is 254.0 secs Computing kpt #: 242 total cpu time spent up to now is 255.0 secs Computing kpt #: 243 total cpu time spent up to now is 256.4 secs Computing kpt #: 244 total cpu time spent up to now is 257.3 secs Computing kpt #: 245 total cpu time spent up to now is 258.0 secs Computing kpt #: 246 total cpu time spent up to now is 258.8 secs Computing kpt #: 247 total cpu time spent up to now is 259.5 secs Computing kpt #: 248 total cpu time spent up to now is 260.1 secs Computing kpt #: 249 total cpu time spent up to now is 260.8 secs Computing kpt #: 250 total cpu time spent up to now is 261.5 secs Computing kpt #: 251 total cpu time spent up to now is 262.3 secs Computing kpt #: 252 total cpu time spent up to now is 263.0 secs Computing kpt #: 253 total cpu time spent up to now is 263.7 secs Computing kpt #: 254 total cpu time spent up to now is 264.5 secs Computing kpt #: 255 total cpu time spent up to now is 265.1 secs Computing kpt #: 256 total cpu time spent up to now is 265.8 secs Computing kpt #: 257 total cpu time spent up to now is 266.5 secs Computing kpt #: 258 total cpu time spent up to now is 267.3 secs Computing kpt #: 259 total cpu time spent up to now is 268.1 secs Computing kpt #: 260 total cpu time spent up to now is 269.0 secs Computing kpt #: 261 total cpu time spent up to now is 270.1 secs Computing kpt #: 262 total cpu time spent up to now is 271.2 secs Computing kpt #: 263 total cpu time spent up to now is 272.3 secs Computing kpt #: 264 total cpu time spent up to now is 273.6 secs Computing kpt #: 265 total cpu time spent up to now is 274.9 secs Computing kpt #: 266 total cpu time spent up to now is 276.2 secs Computing kpt #: 267 total cpu time spent up to now is 277.2 secs Computing kpt #: 268 total cpu time spent up to now is 278.2 secs Computing kpt #: 269 total cpu time spent up to now is 279.0 secs Computing kpt #: 270 total cpu time spent up to now is 279.9 secs Computing kpt #: 271 total cpu time spent up to now is 281.0 secs Computing kpt #: 272 total cpu time spent up to now is 282.6 secs Computing kpt #: 273 total cpu time spent up to now is 283.7 secs Computing kpt #: 274 total cpu time spent up to now is 285.0 secs Computing kpt #: 275 total cpu time spent up to now is 286.0 secs Computing kpt #: 276 total cpu time spent up to now is 287.8 secs Computing kpt #: 277 total cpu time spent up to now is 289.1 secs Computing kpt #: 278 total cpu time spent up to now is 291.0 secs Computing kpt #: 279 total cpu time spent up to now is 292.8 secs Computing kpt #: 280 total cpu time spent up to now is 293.9 secs Computing kpt #: 281 total cpu time spent up to now is 294.8 secs Computing kpt #: 282 total cpu time spent up to now is 296.0 secs Computing kpt #: 283 total cpu time spent up to now is 296.7 secs Computing kpt #: 284 total cpu time spent up to now is 297.8 secs Computing kpt #: 285 total cpu time spent up to now is 298.4 secs Computing kpt #: 286 total cpu time spent up to now is 299.0 secs Computing kpt #: 287 total cpu time spent up to now is 299.6 secs Computing kpt #: 288 total cpu time spent up to now is 300.3 secs Computing kpt #: 289 total cpu time spent up to now is 301.1 secs Computing kpt #: 290 total cpu time spent up to now is 301.7 secs Computing kpt #: 291 total cpu time spent up to now is 303.4 secs Computing kpt #: 292 total cpu time spent up to now is 304.9 secs Computing kpt #: 293 total cpu time spent up to now is 306.3 secs Computing kpt #: 294 total cpu time spent up to now is 307.7 secs Computing kpt #: 295 total cpu time spent up to now is 309.0 secs Computing kpt #: 296 total cpu time spent up to now is 310.1 secs Computing kpt #: 297 total cpu time spent up to now is 311.0 secs Computing kpt #: 298 total cpu time spent up to now is 311.8 secs Computing kpt #: 299 total cpu time spent up to now is 312.6 secs Computing kpt #: 300 total cpu time spent up to now is 313.4 secs Computing kpt #: 301 total cpu time spent up to now is 314.2 secs Computing kpt #: 302 total cpu time spent up to now is 314.9 secs Computing kpt #: 303 total cpu time spent up to now is 315.7 secs Computing kpt #: 304 total cpu time spent up to now is 316.5 secs Computing kpt #: 305 total cpu time spent up to now is 317.3 secs Computing kpt #: 306 total cpu time spent up to now is 318.1 secs Computing kpt #: 307 total cpu time spent up to now is 318.9 secs Computing kpt #: 308 total cpu time spent up to now is 319.7 secs Computing kpt #: 309 total cpu time spent up to now is 320.6 secs Computing kpt #: 310 total cpu time spent up to now is 321.5 secs Computing kpt #: 311 total cpu time spent up to now is 322.4 secs Computing kpt #: 312 total cpu time spent up to now is 323.3 secs Computing kpt #: 313 total cpu time spent up to now is 324.2 secs Computing kpt #: 314 total cpu time spent up to now is 325.3 secs Computing kpt #: 315 total cpu time spent up to now is 326.0 secs Computing kpt #: 316 total cpu time spent up to now is 326.8 secs Computing kpt #: 317 total cpu time spent up to now is 327.6 secs Computing kpt #: 318 total cpu time spent up to now is 328.4 secs Computing kpt #: 319 total cpu time spent up to now is 329.1 secs Computing kpt #: 320 total cpu time spent up to now is 329.8 secs Computing kpt #: 321 total cpu time spent up to now is 330.5 secs ethr = 3.85E-11, avg # of iterations = 31.0 total cpu time spent up to now is 330.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3135 PWs) bands (ev): -25.6203 -25.6203 -9.2899 -9.2899 -9.0304 -9.0304 -9.0181 -9.0181 -4.7350 -4.7350 -2.3318 -2.3318 -2.1796 -2.1796 -2.0315 -2.0315 -1.8768 -1.8768 -1.8106 -1.8106 3.6111 3.6111 4.7020 4.7020 5.0480 5.0480 5.4375 5.4375 6.8501 6.8501 9.0829 9.0829 9.1600 9.1600 k = 0.0125 0.0072-0.0000 ( 3139 PWs) bands (ev): -25.6203 -25.6203 -9.2899 -9.2899 -9.0304 -9.0304 -9.0182 -9.0182 -4.7339 -4.7339 -2.3317 -2.3317 -2.1796 -2.1796 -2.0313 -2.0313 -1.8769 -1.8769 -1.8106 -1.8106 3.6116 3.6116 4.6824 4.6824 5.0158 5.0158 5.4843 5.4843 6.8535 6.8535 9.0799 9.0799 9.1577 9.1577 k = 0.0250 0.0144-0.0000 ( 3153 PWs) bands (ev): -25.6203 -25.6203 -9.2901 -9.2901 -9.0304 -9.0304 -9.0185 -9.0185 -4.7306 -4.7306 -2.3315 -2.3315 -2.1797 -2.1797 -2.0310 -2.0310 -1.8770 -1.8770 -1.8105 -1.8105 3.6131 3.6131 4.6211 4.6211 4.9559 4.9559 5.5904 5.5904 6.8637 6.8637 9.0644 9.0644 9.1591 9.1591 k = 0.0375 0.0217-0.0000 ( 3173 PWs) bands (ev): -25.6203 -25.6203 -9.2904 -9.2904 -9.0306 -9.0306 -9.0190 -9.0190 -4.7252 -4.7252 -2.3312 -2.3312 -2.1800 -2.1800 -2.0303 -2.0303 -1.8772 -1.8772 -1.8103 -1.8103 3.6155 3.6155 4.5203 4.5203 4.9046 4.9046 5.7173 5.7173 6.8809 6.8809 9.0296 9.0296 9.1748 9.1748 k = 0.0500 0.0289-0.0000 ( 3177 PWs) bands (ev): -25.6202 -25.6202 -9.2907 -9.2907 -9.0307 -9.0307 -9.0197 -9.0197 -4.7175 -4.7175 -2.3305 -2.3305 -2.1802 -2.1802 -2.0294 -2.0294 -1.8774 -1.8774 -1.8100 -1.8100 3.6183 3.6183 4.3928 4.3928 4.8644 4.8644 5.8492 5.8492 6.9053 6.9053 8.9811 8.9811 9.2044 9.2044 k = 0.0625 0.0361-0.0000 ( 3183 PWs) bands (ev): -25.6202 -25.6202 -9.2911 -9.2911 -9.0309 -9.0309 -9.0205 -9.0205 -4.7077 -4.7077 -2.3298 -2.3298 -2.1805 -2.1805 -2.0282 -2.0282 -1.8777 -1.8777 -1.8095 -1.8095 3.6206 3.6206 4.2520 4.2520 4.8290 4.8290 5.9790 5.9790 6.9374 6.9374 8.9265 8.9265 9.2452 9.2452 k = 0.0750 0.0433-0.0000 ( 3189 PWs) bands (ev): -25.6201 -25.6201 -9.2916 -9.2916 -9.0312 -9.0312 -9.0214 -9.0214 -4.6957 -4.6957 -2.3289 -2.3289 -2.1809 -2.1809 -2.0267 -2.0267 -1.8780 -1.8780 -1.8090 -1.8090 3.6204 3.6204 4.1072 4.1072 4.7943 4.7943 6.1026 6.1026 6.9770 6.9770 8.8720 8.8720 9.2955 9.2955 k = 0.0875 0.0505-0.0000 ( 3182 PWs) bands (ev): -25.6200 -25.6200 -9.2922 -9.2922 -9.0316 -9.0316 -9.0224 -9.0224 -4.6817 -4.6817 -2.3277 -2.3277 -2.1813 -2.1813 -2.0249 -2.0249 -1.8784 -1.8784 -1.8084 -1.8084 3.6125 3.6125 3.9675 3.9675 4.7583 4.7583 6.2171 6.2171 7.0236 7.0236 8.8225 8.8225 9.3545 9.3545 k = 0.1000 0.0577-0.0000 ( 3178 PWs) bands (ev): -25.6199 -25.6199 -9.2929 -9.2929 -9.0321 -9.0321 -9.0234 -9.0234 -4.6657 -4.6657 -2.3264 -2.3264 -2.1817 -2.1817 -2.0229 -2.0229 -1.8788 -1.8788 -1.8076 -1.8076 3.5815 3.5815 3.8503 3.8503 4.7204 4.7204 6.3206 6.3206 7.0759 7.0759 8.7826 8.7826 9.4213 9.4213 k = 0.1125 0.0650-0.0000 ( 3192 PWs) bands (ev): -25.6198 -25.6198 -9.2937 -9.2937 -9.0328 -9.0328 -9.0244 -9.0244 -4.6476 -4.6476 -2.3250 -2.3250 -2.1822 -2.1822 -2.0206 -2.0206 -1.8793 -1.8793 -1.8068 -1.8068 3.5014 3.5014 3.7827 3.7827 4.6805 4.6805 6.4126 6.4126 7.1309 7.1309 8.7567 8.7567 9.4953 9.4953 k = 0.1250 0.0722-0.0000 ( 3188 PWs) bands (ev): -25.6197 -25.6197 -9.2946 -9.2946 -9.0338 -9.0338 -9.0253 -9.0253 -4.6277 -4.6277 -2.3234 -2.3234 -2.1826 -2.1826 -2.0180 -2.0180 -1.8797 -1.8797 -1.8058 -1.8058 3.3761 3.3761 3.7616 3.7616 4.6387 4.6387 6.4931 6.4931 7.1849 7.1849 8.7492 8.7492 9.5759 9.5759 k = 0.1375 0.0794-0.0000 ( 3184 PWs) bands (ev): -25.6196 -25.6196 -9.2955 -9.2955 -9.0350 -9.0350 -9.0261 -9.0261 -4.6059 -4.6059 -2.3216 -2.3216 -2.1831 -2.1831 -2.0152 -2.0152 -1.8802 -1.8802 -1.8046 -1.8046 3.2311 3.2311 3.7619 3.7619 4.5953 4.5953 6.5631 6.5631 7.2335 7.2335 8.7637 8.7637 9.6624 9.6624 k = 0.1500 0.0866-0.0000 ( 3184 PWs) bands (ev): -25.6194 -25.6194 -9.2966 -9.2966 -9.0366 -9.0366 -9.0266 -9.0266 -4.5823 -4.5823 -2.3196 -2.3196 -2.1836 -2.1836 -2.0122 -2.0122 -1.8808 -1.8808 -1.8033 -1.8033 3.0793 3.0793 3.7712 3.7712 4.5507 4.5507 6.6236 6.6236 7.2735 7.2735 8.8026 8.8026 9.7536 9.7536 k = 0.1625 0.0938-0.0000 ( 3190 PWs) bands (ev): -25.6193 -25.6193 -9.2977 -9.2977 -9.0383 -9.0383 -9.0271 -9.0271 -4.5571 -4.5571 -2.3175 -2.3175 -2.1840 -2.1840 -2.0089 -2.0089 -1.8813 -1.8813 -1.8019 -1.8019 2.9253 2.9253 3.7850 3.7850 4.5054 4.5054 6.6754 6.6754 7.3037 7.3037 8.8666 8.8666 9.8461 9.8461 k = 0.1750 0.1010-0.0000 ( 3198 PWs) bands (ev): -25.6191 -25.6191 -9.2989 -9.2989 -9.0403 -9.0403 -9.0274 -9.0274 -4.5303 -4.5303 -2.3152 -2.3152 -2.1844 -2.1844 -2.0054 -2.0054 -1.8819 -1.8819 -1.8003 -1.8003 2.7711 2.7711 3.8014 3.8014 4.4599 4.4599 6.7186 6.7186 7.3253 7.3253 8.9538 8.9538 9.8489 9.8489 k = 0.1875 0.1083-0.0000 ( 3192 PWs) bands (ev): -25.6190 -25.6190 -9.3001 -9.3001 -9.0424 -9.0424 -9.0277 -9.0277 -4.5020 -4.5020 -2.3127 -2.3127 -2.1848 -2.1848 -2.0017 -2.0017 -1.8825 -1.8825 -1.7984 -1.7984 2.6176 2.6176 3.8193 3.8193 4.4148 4.4148 6.7525 6.7525 7.3419 7.3419 9.0609 9.0609 9.7255 9.7255 k = 0.2000 0.1155-0.0000 ( 3194 PWs) bands (ev): -25.6188 -25.6188 -9.3015 -9.3015 -9.0446 -9.0446 -9.0279 -9.0279 -4.4723 -4.4723 -2.3101 -2.3101 -2.1851 -2.1851 -1.9977 -1.9977 -1.8831 -1.8831 -1.7964 -1.7964 2.4655 2.4655 3.8381 3.8381 4.3706 4.3706 6.7761 6.7761 7.3578 7.3578 9.1818 9.1818 9.6003 9.6003 k = 0.2125 0.1227-0.0000 ( 3198 PWs) bands (ev): -25.6186 -25.6186 -9.3028 -9.3028 -9.0470 -9.0470 -9.0280 -9.0280 -4.4415 -4.4415 -2.3073 -2.3073 -2.1853 -2.1853 -1.9936 -1.9936 -1.8836 -1.8836 -1.7941 -1.7941 2.3153 2.3153 3.8569 3.8569 4.3283 4.3283 6.7883 6.7883 7.3774 7.3774 9.2979 9.2979 9.4941 9.4941 k = 0.2250 0.1299-0.0000 ( 3204 PWs) bands (ev): -25.6185 -25.6185 -9.3043 -9.3043 -9.0493 -9.0493 -9.0281 -9.0281 -4.4095 -4.4095 -2.3043 -2.3043 -2.1854 -2.1854 -1.9893 -1.9893 -1.8842 -1.8842 -1.7915 -1.7915 2.1672 2.1672 3.8746 3.8746 4.2889 4.2889 6.7890 6.7890 7.4039 7.4039 9.2928 9.2928 9.5202 9.5202 k = 0.2375 0.1371-0.0000 ( 3220 PWs) bands (ev): -25.6183 -25.6183 -9.3058 -9.3058 -9.0517 -9.0517 -9.0282 -9.0282 -4.3767 -4.3767 -2.3013 -2.3013 -2.1854 -2.1854 -1.9848 -1.9848 -1.8847 -1.8847 -1.7887 -1.7887 2.0215 2.0215 3.8899 3.8899 4.2539 4.2539 6.7788 6.7788 7.4387 7.4387 9.1839 9.1839 9.6586 9.6586 k = 0.2500 0.1443-0.0000 ( 3220 PWs) bands (ev): -25.6181 -25.6181 -9.3072 -9.3072 -9.0541 -9.0541 -9.0282 -9.0282 -4.3431 -4.3431 -2.2980 -2.2980 -2.1852 -2.1852 -1.9801 -1.9801 -1.8852 -1.8852 -1.7854 -1.7854 1.8785 1.8785 3.9010 3.9010 4.2253 4.2253 6.7597 6.7597 7.4817 7.4817 9.0639 9.0639 9.8121 9.8121 k = 0.2625 0.1516-0.0000 ( 3224 PWs) bands (ev): -25.6180 -25.6180 -9.3088 -9.3088 -9.0564 -9.0564 -9.0283 -9.0283 -4.3089 -4.3089 -2.2947 -2.2947 -2.1849 -2.1849 -1.9753 -1.9753 -1.8856 -1.8856 -1.7818 -1.7818 1.7385 1.7385 3.9055 3.9055 4.2054 4.2054 6.7338 6.7338 7.5321 7.5321 8.9439 8.9439 9.9628 9.9628 k = 0.2750 0.1588-0.0000 ( 3226 PWs) bands (ev): -25.6178 -25.6178 -9.3103 -9.3103 -9.0587 -9.0587 -9.0283 -9.0283 -4.2744 -4.2744 -2.2912 -2.2912 -2.1843 -2.1843 -1.9705 -1.9705 -1.8860 -1.8860 -1.7776 -1.7776 1.6018 1.6018 3.9016 3.9016 4.1960 4.1960 6.7032 6.7032 7.5888 7.5888 8.8260 8.8260 10.0923 10.0923 k = 0.2875 0.1660-0.0000 ( 3230 PWs) bands (ev): -25.6176 -25.6176 -9.3119 -9.3119 -9.0610 -9.0610 -9.0283 -9.0283 -4.2396 -4.2396 -2.2878 -2.2878 -2.1836 -2.1836 -1.9655 -1.9655 -1.8863 -1.8863 -1.7730 -1.7730 1.4685 1.4685 3.8889 3.8889 4.1976 4.1976 6.6697 6.6697 7.6506 7.6506 8.7109 8.7109 10.1693 10.1693 k = 0.3000 0.1732-0.0000 ( 3226 PWs) bands (ev): -25.6174 -25.6174 -9.3134 -9.3134 -9.0632 -9.0632 -9.0282 -9.0282 -4.2050 -4.2050 -2.2842 -2.2842 -2.1827 -2.1827 -1.9606 -1.9606 -1.8865 -1.8865 -1.7677 -1.7677 1.3390 1.3390 3.8692 3.8692 4.2085 4.2085 6.6346 6.6346 7.7167 7.7167 8.5993 8.5993 10.1815 10.1815 k = 0.3125 0.1804-0.0000 ( 3234 PWs) bands (ev): -25.6173 -25.6173 -9.3149 -9.3149 -9.0653 -9.0653 -9.0282 -9.0282 -4.1706 -4.1706 -2.2808 -2.2808 -2.1815 -2.1815 -1.9557 -1.9557 -1.8867 -1.8867 -1.7618 -1.7618 1.2135 1.2135 3.8447 3.8447 4.2262 4.2262 6.5991 6.5991 7.7862 7.7862 8.4916 8.4916 10.1557 10.1557 k = 0.3250 0.1876-0.0000 ( 3234 PWs) bands (ev): -25.6171 -25.6171 -9.3164 -9.3164 -9.0674 -9.0674 -9.0282 -9.0282 -4.1368 -4.1368 -2.2773 -2.2773 -2.1801 -2.1801 -1.9508 -1.9508 -1.8869 -1.8869 -1.7552 -1.7552 1.0924 1.0924 3.8177 3.8177 4.2485 4.2485 6.5640 6.5640 7.8585 7.8585 8.3881 8.3881 10.1139 10.1139 k = 0.3375 0.1949-0.0000 ( 3232 PWs) bands (ev): -25.6170 -25.6170 -9.3178 -9.3178 -9.0693 -9.0693 -9.0281 -9.0281 -4.1038 -4.1038 -2.2740 -2.2740 -2.1784 -2.1784 -1.9461 -1.9461 -1.8869 -1.8869 -1.7478 -1.7478 0.9761 0.9761 3.7897 3.7897 4.2738 4.2738 6.5298 6.5298 7.9330 7.9330 8.2893 8.2893 10.0649 10.0649 k = 0.3500 0.2021-0.0000 ( 3228 PWs) bands (ev): -25.6168 -25.6168 -9.3192 -9.3192 -9.0711 -9.0711 -9.0281 -9.0281 -4.0718 -4.0718 -2.2709 -2.2709 -2.1765 -2.1765 -1.9416 -1.9416 -1.8868 -1.8868 -1.7397 -1.7397 0.8648 0.8648 3.7619 3.7619 4.3007 4.3007 6.4971 6.4971 8.0090 8.0090 8.1956 8.1956 10.0123 10.0123 k = 0.3625 0.2093-0.0000 ( 3228 PWs) bands (ev): -25.6166 -25.6166 -9.3205 -9.3205 -9.0728 -9.0728 -9.0280 -9.0280 -4.0411 -4.0411 -2.2679 -2.2679 -2.1744 -2.1744 -1.9374 -1.9374 -1.8866 -1.8866 -1.7307 -1.7307 0.7591 0.7591 3.7349 3.7349 4.3283 4.3283 6.4661 6.4661 8.0832 8.0832 8.1103 8.1103 9.9575 9.9575 k = 0.3750 0.2165-0.0000 ( 3228 PWs) bands (ev): -25.6165 -25.6165 -9.3218 -9.3218 -9.0744 -9.0744 -9.0280 -9.0280 -4.0120 -4.0120 -2.2652 -2.2652 -2.1722 -2.1722 -1.9334 -1.9334 -1.8864 -1.8864 -1.7211 -1.7211 0.6594 0.6594 3.7093 3.7093 4.3559 4.3559 6.4373 6.4373 8.0231 8.0231 8.1657 8.1657 9.9014 9.9014 k = 0.3875 0.2237-0.0000 ( 3222 PWs) bands (ev): -25.6164 -25.6164 -9.3229 -9.3229 -9.0758 -9.0758 -9.0279 -9.0279 -3.9847 -3.9847 -2.2628 -2.2628 -2.1698 -2.1698 -1.9299 -1.9299 -1.8861 -1.8861 -1.7108 -1.7108 0.5662 0.5662 3.6855 3.6855 4.3829 4.3829 6.4108 6.4108 7.9468 7.9468 8.2435 8.2435 9.8445 9.8445 k = 0.4000 0.2309-0.0000 ( 3218 PWs) bands (ev): -25.6163 -25.6163 -9.3240 -9.3240 -9.0771 -9.0771 -9.0279 -9.0279 -3.9595 -3.9595 -2.2606 -2.2606 -2.1674 -2.1674 -1.9267 -1.9267 -1.8857 -1.8857 -1.7000 -1.7000 0.4801 0.4801 3.6637 3.6637 4.4088 4.4088 6.3867 6.3867 7.8767 7.8767 8.3209 8.3209 9.7873 9.7873 k = 0.4125 0.2382-0.0000 ( 3220 PWs) bands (ev): -25.6162 -25.6162 -9.3250 -9.3250 -9.0783 -9.0783 -9.0278 -9.0278 -3.9367 -3.9367 -2.2588 -2.2588 -2.1650 -2.1650 -1.9239 -1.9239 -1.8853 -1.8853 -1.6891 -1.6891 0.4018 0.4018 3.6441 3.6441 4.4330 4.4330 6.3652 6.3652 7.8136 7.8136 8.3969 8.3969 9.7302 9.7302 k = 0.4250 0.2454-0.0000 ( 3224 PWs) bands (ev): -25.6161 -25.6161 -9.3259 -9.3259 -9.0793 -9.0793 -9.0278 -9.0278 -3.9164 -3.9164 -2.2572 -2.2572 -2.1627 -2.1627 -1.9216 -1.9216 -1.8849 -1.8849 -1.6783 -1.6783 0.3318 0.3318 3.6268 3.6268 4.4551 4.4551 6.3464 6.3464 7.7578 7.7578 8.4704 8.4704 9.6740 9.6740 k = 0.4375 0.2526-0.0000 ( 3220 PWs) bands (ev): -25.6160 -25.6160 -9.3266 -9.3266 -9.0802 -9.0802 -9.0277 -9.0277 -3.8989 -3.8989 -2.2559 -2.2559 -2.1606 -2.1606 -1.9197 -1.9197 -1.8844 -1.8844 -1.6680 -1.6680 0.2709 0.2709 3.6121 3.6121 4.4746 4.4746 6.3304 6.3304 7.7097 7.7097 8.5401 8.5401 9.6197 9.6197 k = 0.4500 0.2598-0.0000 ( 3220 PWs) bands (ev): -25.6159 -25.6159 -9.3272 -9.3272 -9.0809 -9.0809 -9.0277 -9.0277 -3.8843 -3.8843 -2.2548 -2.2548 -2.1588 -2.1588 -1.9181 -1.9181 -1.8840 -1.8840 -1.6587 -1.6587 0.2199 0.2199 3.5999 3.5999 4.4912 4.4912 6.3172 6.3172 7.6698 7.6698 8.6042 8.6042 9.5688 9.5688 k = 0.4625 0.2670-0.0000 ( 3232 PWs) bands (ev): -25.6159 -25.6159 -9.3277 -9.3277 -9.0815 -9.0815 -9.0277 -9.0277 -3.8727 -3.8727 -2.2540 -2.2540 -2.1574 -2.1574 -1.9169 -1.9169 -1.8837 -1.8837 -1.6508 -1.6508 0.1793 0.1793 3.5904 3.5904 4.5045 4.5045 6.3069 6.3069 7.6384 7.6384 8.6600 8.6600 9.5235 9.5235 k = 0.4750 0.2742-0.0000 ( 3234 PWs) bands (ev): -25.6159 -25.6159 -9.3281 -9.3281 -9.0819 -9.0819 -9.0277 -9.0277 -3.8644 -3.8644 -2.2535 -2.2535 -2.1563 -2.1563 -1.9161 -1.9161 -1.8834 -1.8834 -1.6449 -1.6449 0.1498 0.1498 3.5835 3.5835 4.5142 4.5142 6.2995 6.2995 7.6158 7.6158 8.7043 8.7043 9.4868 9.4868 k = 0.4875 0.2815-0.0000 ( 3234 PWs) bands (ev): -25.6159 -25.6159 -9.3283 -9.3283 -9.0821 -9.0821 -9.0277 -9.0277 -3.8594 -3.8594 -2.2531 -2.2531 -2.1556 -2.1556 -1.9156 -1.9156 -1.8833 -1.8833 -1.6411 -1.6411 0.1320 0.1320 3.5794 3.5794 4.5201 4.5201 6.2951 6.2951 7.6021 7.6021 8.7332 8.7332 9.4626 9.4626 k = 0.5000 0.2887-0.0000 ( 3230 PWs) bands (ev): -25.6158 -25.6158 -9.3284 -9.3284 -9.0822 -9.0822 -9.0277 -9.0277 -3.8577 -3.8577 -2.2530 -2.2530 -2.1553 -2.1553 -1.9155 -1.9155 -1.8832 -1.8832 -1.6398 -1.6398 0.1260 0.1260 3.5780 3.5780 4.5221 4.5221 6.2936 6.2936 7.5975 7.5975 8.7433 8.7433 9.4541 9.4541 k = 0.5000 0.2887-0.0000 ( 3230 PWs) bands (ev): -25.6158 -25.6158 -9.3284 -9.3284 -9.0822 -9.0822 -9.0277 -9.0277 -3.8577 -3.8577 -2.2530 -2.2530 -2.1553 -2.1553 -1.9155 -1.9155 -1.8832 -1.8832 -1.6398 -1.6398 0.1260 0.1260 3.5780 3.5780 4.5221 4.5221 6.2936 6.2936 7.5975 7.5975 8.7433 8.7433 9.4541 9.4541 k = 0.4931 0.3007-0.0000 ( 3230 PWs) bands (ev): -25.6158 -25.6158 -9.3285 -9.3282 -9.0824 -9.0820 -9.0277 -9.0277 -3.8584 -3.8562 -2.2539 -2.2521 -2.1631 -2.1473 -1.9163 -1.9146 -1.8839 -1.8827 -1.6453 -1.6338 0.1242 0.1291 3.5568 3.5784 4.5199 4.5250 6.3004 6.3150 7.5945 7.5951 8.7443 8.7448 9.4544 9.4555 k = 0.4861 0.3127-0.0000 ( 3230 PWs) bands (ev): -25.6158 -25.6158 -9.3287 -9.3280 -9.0827 -9.0818 -9.0279 -9.0278 -3.8584 -3.8538 -2.2549 -2.2512 -2.1706 -2.1391 -1.9172 -1.9139 -1.8846 -1.8822 -1.6502 -1.6273 0.1237 0.1336 3.5160 3.5582 4.5189 4.5286 6.3348 6.3634 7.5860 7.5874 8.7478 8.7487 9.4564 9.4587 k = 0.4792 0.3248-0.0000 ( 3234 PWs) bands (ev): -25.6158 -25.6158 -9.3289 -9.3278 -9.0829 -9.0816 -9.0281 -9.0279 -3.8574 -3.8507 -2.2559 -2.2503 -2.1779 -2.1308 -1.9181 -1.9131 -1.8854 -1.8819 -1.6544 -1.6202 0.1246 0.1394 3.4578 3.5187 4.5193 4.5329 6.3951 6.4366 7.5724 7.5744 8.7536 8.7551 9.4603 9.4637 k = 0.4722 0.3368-0.0000 ( 3222 PWs) bands (ev): -25.6158 -25.6158 -9.3290 -9.3276 -9.0832 -9.0814 -9.0284 -9.0282 -3.8558 -3.8468 -2.2568 -2.2495 -2.1848 -2.1223 -1.9190 -1.9124 -1.8862 -1.8817 -1.6581 -1.6126 0.1266 0.1466 3.3848 3.4623 4.5216 4.5382 6.4784 6.5315 7.5539 7.5566 8.7617 8.7637 9.4661 9.4709 k = 0.4653 0.3488-0.0000 ( 3218 PWs) bands (ev): -25.6158 -25.6158 -9.3292 -9.3274 -9.0835 -9.0812 -9.0288 -9.0285 -3.8533 -3.8421 -2.2578 -2.2488 -2.1915 -2.1136 -1.9199 -1.9117 -1.8871 -1.8816 -1.6612 -1.6047 0.1298 0.1550 3.3000 3.3919 4.5260 4.5448 6.5813 6.6449 7.5308 7.5342 8.7718 8.7745 9.4741 9.4805 k = 0.4583 0.3608-0.0000 ( 3216 PWs) bands (ev): -25.6157 -25.6157 -9.3293 -9.3272 -9.0838 -9.0811 -9.0292 -9.0288 -3.8502 -3.8368 -2.2587 -2.2481 -2.1978 -2.1049 -1.9208 -1.9111 -1.8880 -1.8816 -1.6636 -1.5963 0.1340 0.1647 3.2063 3.3106 4.5325 4.5527 6.7005 6.7735 7.5036 7.5079 8.7836 8.7871 9.4846 9.4928 k = 0.4514 0.3729-0.0000 ( 3220 PWs) bands (ev): -25.6157 -25.6157 -9.3295 -9.3270 -9.0842 -9.0810 -9.0297 -9.0292 -3.8464 -3.8308 -2.2596 -2.2475 -2.2037 -2.0961 -1.9217 -1.9105 -1.8890 -1.8818 -1.6655 -1.5876 0.1391 0.1754 3.1062 3.2215 4.5410 4.5621 6.8327 6.9145 7.4729 7.4782 8.7970 8.8014 9.4980 9.5082 k = 0.4444 0.3849-0.0000 ( 3216 PWs) bands (ev): -25.6157 -25.6157 -9.3296 -9.3269 -9.0845 -9.0809 -9.0303 -9.0297 -3.8420 -3.8242 -2.2605 -2.2469 -2.2093 -2.0873 -1.9227 -1.9100 -1.8899 -1.8820 -1.6667 -1.5785 0.1450 0.1872 3.0021 3.1272 4.5513 4.5729 6.9748 7.0649 7.4395 7.4461 8.8114 8.8169 9.5146 9.5273 k = 0.4375 0.3969-0.0000 ( 3228 PWs) bands (ev): -25.6157 -25.6157 -9.3298 -9.3267 -9.0849 -9.0808 -9.0309 -9.0302 -3.8370 -3.8172 -2.2614 -2.2465 -2.2145 -2.0785 -1.9237 -1.9095 -1.8909 -1.8824 -1.6674 -1.5692 0.1515 0.1999 2.8958 3.0300 4.5632 4.5851 7.1227 7.2216 7.4050 7.4136 8.8266 8.8333 9.5352 9.5508 k = 0.4306 0.4090-0.0000 ( 3234 PWs) bands (ev): -25.6157 -25.6157 -9.3300 -9.3266 -9.0853 -9.0807 -9.0315 -9.0307 -3.8316 -3.8097 -2.2622 -2.2462 -2.2192 -2.0698 -1.9246 -1.9091 -1.8918 -1.8830 -1.6675 -1.5597 0.1584 0.2132 2.7891 2.9319 4.5765 4.5985 7.2640 7.3460 7.3913 7.4063 8.8421 8.8503 9.5604 9.5793 k = 0.4236 0.4210-0.0000 ( 3239 PWs) bands (ev): -25.6156 -25.6156 -9.3301 -9.3264 -9.0857 -9.0807 -9.0321 -9.0312 -3.8258 -3.8019 -2.2630 -2.2461 -2.2235 -2.0611 -1.9256 -1.9087 -1.8927 -1.8836 -1.6671 -1.5501 0.1656 0.2271 2.6836 2.8346 4.5910 4.6131 7.3088 7.3196 7.4676 7.5606 8.8574 8.8673 9.5909 9.6137 k = 0.4167 0.4330-0.0000 ( 3235 PWs) bands (ev): -25.6156 -25.6156 -9.3303 -9.3263 -9.0861 -9.0807 -9.0327 -9.0316 -3.8197 -3.7938 -2.2637 -2.2460 -2.2272 -2.0526 -1.9266 -1.9084 -1.8935 -1.8842 -1.6661 -1.5403 0.1727 0.2412 2.5804 2.7396 4.6064 4.6285 7.2791 7.2805 7.6190 7.7284 8.8722 8.8839 9.6279 9.6550 k = 0.4097 0.4450-0.0000 ( 3229 PWs) bands (ev): -25.6155 -25.6155 -9.3304 -9.3262 -9.0865 -9.0807 -9.0333 -9.0321 -3.8133 -3.7856 -2.2643 -2.2462 -2.2305 -2.0442 -1.9275 -1.9081 -1.8943 -1.8849 -1.6647 -1.5306 0.1796 0.2552 2.4808 2.6481 4.6225 4.6445 7.2404 7.2417 7.7771 7.8965 8.8862 8.8998 9.6723 9.7041 k = 0.4028 0.4571-0.0000 ( 3233 PWs) bands (ev): -25.6155 -25.6155 -9.3305 -9.3261 -9.0869 -9.0808 -9.0339 -9.0326 -3.8069 -3.7774 -2.2649 -2.2466 -2.2332 -2.0361 -1.9285 -1.9079 -1.8950 -1.8857 -1.6629 -1.5209 0.1859 0.2690 2.3860 2.5612 4.6390 4.6609 7.2004 7.2032 7.9333 8.0617 8.8990 8.9146 9.7255 9.7623 k = 0.3958 0.4691-0.0000 ( 3233 PWs) bands (ev): -25.6155 -25.6155 -9.3307 -9.3260 -9.0874 -9.0808 -9.0344 -9.0330 -3.8005 -3.7693 -2.2654 -2.2471 -2.2353 -2.0283 -1.9295 -1.9078 -1.8956 -1.8865 -1.6607 -1.5115 0.1916 0.2820 2.2969 2.4800 4.6556 4.6775 7.1615 7.1651 8.0841 8.2213 8.9106 8.9281 9.7889 9.8307 k = 0.3889 0.4811-0.0000 ( 3239 PWs) bands (ev): -25.6155 -25.6155 -9.3308 -9.3260 -9.0878 -9.0809 -9.0349 -9.0334 -3.7942 -3.7614 -2.2659 -2.2479 -2.2370 -2.0209 -1.9304 -1.9076 -1.8962 -1.8873 -1.6583 -1.5023 0.1963 0.2941 2.2146 2.4054 4.6719 4.6938 7.1242 7.1285 8.2264 8.3722 8.9207 8.9400 9.8641 9.9106 k = 0.3819 0.4932-0.0000 ( 3241 PWs) bands (ev): -25.6154 -25.6154 -9.3310 -9.3259 -9.0882 -9.0810 -9.0354 -9.0337 -3.7882 -3.7539 -2.2663 -2.2487 -2.2383 -2.0140 -1.9313 -1.9076 -1.8967 -1.8881 -1.6557 -1.4936 0.1998 0.3047 2.1400 2.3381 4.6877 4.7096 7.0892 7.0940 8.3571 8.5111 8.9295 8.9503 9.9526 10.0029 k = 0.3750 0.5052-0.0000 ( 3241 PWs) bands (ev): -25.6154 -25.6154 -9.3311 -9.3259 -9.0886 -9.0811 -9.0358 -9.0340 -3.7825 -3.7470 -2.2666 -2.2494 -2.2392 -2.0076 -1.9322 -1.9075 -1.8971 -1.8889 -1.6529 -1.4855 0.2022 0.3137 2.0739 2.2789 4.7025 4.7244 7.0570 7.0623 8.4734 8.6348 8.9371 8.9590 10.0554 10.1082 k = 0.3681 0.5172-0.0000 ( 3245 PWs) bands (ev): -25.6154 -25.6154 -9.3312 -9.3259 -9.0889 -9.0813 -9.0361 -9.0343 -3.7774 -3.7407 -2.2669 -2.2500 -2.2400 -2.0020 -1.9330 -1.9075 -1.8975 -1.8896 -1.6502 -1.4781 0.2033 0.3209 2.0171 2.2284 4.7160 4.7380 7.0283 7.0340 8.5727 8.7409 8.9439 8.9659 10.1728 10.2263 k = 0.3611 0.5292-0.0000 ( 3245 PWs) bands (ev): -25.6153 -25.6153 -9.3313 -9.3259 -9.0892 -9.0814 -9.0364 -9.0345 -3.7728 -3.7352 -2.2672 -2.2504 -2.2407 -1.9972 -1.9336 -1.9074 -1.8977 -1.8902 -1.6477 -1.4716 0.2033 0.3260 1.9702 2.1868 4.7279 4.7499 7.0037 7.0097 8.6531 8.8274 8.9502 8.9712 10.3032 10.3558 k = 0.3542 0.5413-0.0000 ( 3237 PWs) bands (ev): -25.6153 -25.6153 -9.3314 -9.3259 -9.0894 -9.0815 -9.0366 -9.0346 -3.7691 -3.7307 -2.2673 -2.2506 -2.2413 -1.9932 -1.9341 -1.9074 -1.8979 -1.8907 -1.6454 -1.4661 0.2024 0.3292 1.9337 2.1545 4.7377 4.7598 6.9837 6.9899 8.7135 8.8938 8.9564 8.9749 10.4431 10.4935 k = 0.3472 0.5533-0.0000 ( 3241 PWs) bands (ev): -25.6153 -25.6153 -9.3315 -9.3259 -9.0896 -9.0816 -9.0367 -9.0348 -3.7662 -3.7273 -2.2674 -2.2506 -2.2418 -1.9904 -1.9345 -1.9074 -1.8981 -1.8911 -1.6436 -1.4620 0.2011 0.3308 1.9078 2.1317 4.7451 4.7672 6.9689 6.9753 8.7540 8.9400 8.9624 8.9772 10.5841 10.6333 k = 0.3403 0.5653-0.0000 ( 3249 PWs) bands (ev): -25.6153 -25.6153 -9.3316 -9.3260 -9.0898 -9.0816 -9.0368 -9.0348 -3.7644 -3.7251 -2.2675 -2.2506 -2.2422 -1.9887 -1.9347 -1.9074 -1.8982 -1.8914 -1.6424 -1.4595 0.1998 0.3312 1.8925 2.1181 4.7497 4.7718 6.9597 6.9662 8.7762 8.9663 8.9673 8.9791 10.7046 10.7611 k = 0.3333 0.5774-0.0000 ( 3249 PWs) bands (ev): -25.6153 -25.6153 -9.3316 -9.3260 -9.0898 -9.0816 -9.0369 -9.0349 -3.7638 -3.7244 -2.2675 -2.2505 -2.2424 -1.9881 -1.9347 -1.9074 -1.8982 -1.8915 -1.6420 -1.4585 0.1992 0.3312 1.8875 2.1137 4.7513 4.7734 6.9566 6.9631 8.7829 8.9693 8.9725 8.9818 10.7536 10.8282 k = 0.3333 0.5774-0.0000 ( 3249 PWs) bands (ev): -25.6153 -25.6153 -9.3316 -9.3260 -9.0898 -9.0816 -9.0369 -9.0349 -3.7638 -3.7244 -2.2675 -2.2505 -2.2424 -1.9881 -1.9347 -1.9074 -1.8982 -1.8915 -1.6420 -1.4585 0.1992 0.3312 1.8875 2.1137 4.7513 4.7734 6.9566 6.9631 8.7829 8.9693 8.9725 8.9818 10.7536 10.8282 k = 0.3262 0.5651-0.0000 ( 3249 PWs) bands (ev): -25.6153 -25.6153 -9.3316 -9.3260 -9.0897 -9.0816 -9.0368 -9.0348 -3.7645 -3.7252 -2.2675 -2.2507 -2.2422 -1.9887 -1.9347 -1.9074 -1.8982 -1.8914 -1.6425 -1.4595 0.2000 0.3315 1.8925 2.1182 4.7496 4.7717 6.9600 6.9664 8.7768 8.9668 8.9700 8.9755 10.7188 10.7871 k = 0.3191 0.5528-0.0000 ( 3241 PWs) bands (ev): -25.6153 -25.6153 -9.3315 -9.3259 -9.0896 -9.0815 -9.0368 -9.0348 -3.7667 -3.7278 -2.2674 -2.2510 -2.2415 -1.9904 -1.9347 -1.9074 -1.8981 -1.8911 -1.6440 -1.4626 0.2033 0.3333 1.9073 2.1314 4.7443 4.7664 6.9703 6.9766 8.7597 8.9544 8.9594 8.9661 10.6455 10.7165 k = 0.3121 0.5405-0.0000 ( 3237 PWs) bands (ev): -25.6153 -25.6153 -9.3314 -9.3259 -9.0893 -9.0814 -9.0366 -9.0347 -3.7705 -3.7322 -2.2674 -2.2518 -2.2404 -1.9932 -1.9348 -1.9075 -1.8979 -1.8907 -1.6468 -1.4680 0.2096 0.3375 1.9309 2.1527 4.7354 4.7574 6.9877 6.9939 8.7330 8.9224 8.9472 8.9587 10.5553 10.6306 k = 0.3050 0.5282-0.0000 ( 3237 PWs) bands (ev): -25.6153 -25.6153 -9.3312 -9.3258 -9.0890 -9.0812 -9.0365 -9.0345 -3.7760 -3.7385 -2.2673 -2.2528 -2.2389 -1.9971 -1.9352 -1.9076 -1.8977 -1.8902 -1.6507 -1.4755 0.2199 0.3451 1.9628 2.1817 4.7228 4.7448 7.0123 7.0182 8.6978 8.8799 8.9310 8.9492 10.4562 10.5341 k = 0.2979 0.5159-0.0000 ( 3237 PWs) bands (ev): -25.6154 -25.6154 -9.3310 -9.3256 -9.0886 -9.0809 -9.0362 -9.0344 -3.7833 -3.7469 -2.2672 -2.2540 -2.2372 -2.0019 -1.9358 -1.9077 -1.8975 -1.8896 -1.6558 -1.4854 0.2348 0.3570 2.0021 2.2177 4.7068 4.7287 7.0440 7.0495 8.6550 8.8289 8.9113 8.9372 10.3524 10.4311 k = 0.2908 0.5036-0.0000 ( 3233 PWs) bands (ev): -25.6154 -25.6154 -9.3306 -9.3254 -9.0880 -9.0805 -9.0360 -9.0342 -3.7926 -3.7574 -2.2671 -2.2554 -2.2352 -2.0076 -1.9366 -1.9079 -1.8973 -1.8890 -1.6620 -1.4972 0.2549 0.3739 2.0480 2.2601 4.6874 4.7092 7.0827 7.0878 8.6055 8.7711 8.8885 8.9225 10.2462 10.3248 k = 0.2837 0.4914-0.0000 ( 3229 PWs) bands (ev): -25.6155 -25.6155 -9.3303 -9.3252 -9.0873 -9.0800 -9.0357 -9.0340 -3.8038 -3.7701 -2.2670 -2.2570 -2.2331 -2.0142 -1.9377 -1.9082 -1.8970 -1.8884 -1.6691 -1.5111 0.2806 0.3965 2.1000 2.3085 4.6649 4.6866 7.1283 7.1328 8.5505 8.7077 8.8628 8.9050 10.1392 10.2171 k = 0.2766 0.4791-0.0000 ( 3229 PWs) bands (ev): -25.6155 -25.6155 -9.3298 -9.3249 -9.0865 -9.0795 -9.0354 -9.0338 -3.8170 -3.7849 -2.2669 -2.2588 -2.2309 -2.0217 -1.9390 -1.9086 -1.8967 -1.8878 -1.6770 -1.5266 0.3124 0.4249 2.1573 2.3623 4.6395 4.6612 7.1804 7.1844 8.4908 8.6401 8.8341 8.8843 10.0324 10.1093 k = 0.2695 0.4668-0.0000 ( 3225 PWs) bands (ev): -25.6156 -25.6156 -9.3292 -9.3245 -9.0856 -9.0788 -9.0351 -9.0336 -3.8323 -3.8019 -2.2669 -2.2607 -2.2286 -2.0299 -1.9406 -1.9091 -1.8963 -1.8873 -1.6854 -1.5435 0.3503 0.4597 2.2195 2.4210 4.6117 4.6334 7.2388 7.2421 8.4276 8.5691 8.8025 8.8604 9.9266 10.0022 k = 0.2624 0.4545-0.0000 ( 3227 PWs) bands (ev): -25.6157 -25.6157 -9.3286 -9.3240 -9.0846 -9.0781 -9.0348 -9.0333 -3.8496 -3.8211 -2.2669 -2.2627 -2.2262 -2.0389 -1.9424 -1.9098 -1.8960 -1.8868 -1.6941 -1.5614 0.3944 0.5008 2.2860 2.4842 4.5816 4.6034 7.3033 7.3058 8.3615 8.4956 8.7678 8.8332 9.8223 9.8964 k = 0.2553 0.4422-0.0000 ( 3227 PWs) bands (ev): -25.6158 -25.6158 -9.3279 -9.3235 -9.0835 -9.0773 -9.0345 -9.0331 -3.8689 -3.8423 -2.2671 -2.2648 -2.2239 -2.0485 -1.9444 -1.9108 -1.8956 -1.8865 -1.7029 -1.5799 0.4449 0.5482 2.3564 2.5516 4.5497 4.5715 7.3734 7.3749 8.2935 8.4203 8.7302 8.8026 9.7200 9.7924 k = 0.2482 0.4299-0.0000 ( 3223 PWs) bands (ev): -25.6159 -25.6159 -9.3271 -9.3229 -9.0822 -9.0763 -9.0341 -9.0328 -3.8903 -3.8655 -2.2673 -2.2670 -2.2216 -2.0585 -1.9466 -1.9119 -1.8952 -1.8862 -1.7116 -1.5988 0.5016 0.6020 2.4302 2.6226 4.5162 4.5382 7.4490 7.4492 8.2240 8.3436 8.6898 8.7688 9.6199 9.6906 k = 0.2411 0.4177-0.0000 ( 3219 PWs) bands (ev): -25.6160 -25.6160 -9.3262 -9.3222 -9.0809 -9.0753 -9.0338 -9.0326 -3.9135 -3.8907 -2.2693 -2.2676 -2.2193 -2.0690 -1.9490 -1.9134 -1.8948 -1.8860 -1.7200 -1.6177 0.5643 0.6620 2.5072 2.6969 4.4815 4.5038 7.5281 7.5296 8.1539 8.2662 8.6468 8.7318 9.5224 9.5913 k = 0.2340 0.4054-0.0000 ( 3223 PWs) bands (ev): -25.6161 -25.6161 -9.3252 -9.3214 -9.0794 -9.0742 -9.0334 -9.0324 -3.9385 -3.9176 -2.2717 -2.2682 -2.2171 -2.0796 -1.9515 -1.9152 -1.8944 -1.8859 -1.7281 -1.6362 0.6330 0.7280 2.5868 2.7742 4.4458 4.4685 7.6109 7.6151 8.0839 8.1883 8.6016 8.6921 9.4278 9.4946 k = 0.2270 0.3931-0.0000 ( 3225 PWs) bands (ev): -25.6162 -25.6162 -9.3242 -9.3206 -9.0779 -9.0730 -9.0331 -9.0321 -3.9652 -3.9462 -2.2742 -2.2688 -2.2149 -2.0903 -1.9541 -1.9174 -1.8940 -1.8859 -1.7356 -1.6541 0.7075 0.7999 2.6689 2.8542 4.4094 4.4326 7.6959 7.7050 8.0156 8.1103 8.5546 8.6497 9.3362 9.4008 k = 0.2199 0.3808-0.0000 ( 3229 PWs) bands (ev): -25.6164 -25.6164 -9.3230 -9.3197 -9.0762 -9.0716 -9.0328 -9.0319 -3.9935 -3.9763 -2.2767 -2.2697 -2.2128 -2.1008 -1.9569 -1.9200 -1.8935 -1.8858 -1.7427 -1.6712 0.7875 0.8774 2.7530 2.9366 4.3727 4.3965 7.7769 7.7991 7.9551 8.0325 8.5062 8.6050 9.2479 9.3101 k = 0.2128 0.3685-0.0000 ( 3229 PWs) bands (ev): -25.6165 -25.6165 -9.3218 -9.3187 -9.0745 -9.0702 -9.0324 -9.0316 -4.0232 -4.0077 -2.2793 -2.2708 -2.2108 -2.1109 -1.9597 -1.9230 -1.8930 -1.8858 -1.7491 -1.6872 0.8728 0.9603 2.8388 3.0209 4.3357 4.3604 7.8141 7.8960 7.9418 7.9561 8.4572 8.5583 9.1632 9.2228 k = 0.2057 0.3562-0.0000 ( 3235 PWs) bands (ev): -25.6167 -25.6167 -9.3205 -9.3176 -9.0726 -9.0687 -9.0321 -9.0314 -4.0541 -4.0403 -2.2819 -2.2722 -2.2088 -2.1206 -1.9627 -1.9265 -1.8925 -1.8857 -1.7551 -1.7021 0.9633 1.0485 2.9260 3.1070 4.2988 4.3246 7.7702 7.8765 8.0004 8.0122 8.4087 8.5099 9.0824 9.1389 k = 0.1986 0.3440-0.0000 ( 3231 PWs) bands (ev): -25.6168 -25.6168 -9.3191 -9.3165 -9.0707 -9.0671 -9.0318 -9.0312 -4.0860 -4.0737 -2.2845 -2.2739 -2.2069 -2.1297 -1.9658 -1.9304 -1.8920 -1.8857 -1.7606 -1.7157 1.0588 1.1417 3.0142 3.1944 4.2622 4.2893 7.7055 7.8004 8.1029 8.1051 8.3641 8.4600 9.0058 9.0586 k = 0.1915 0.3317-0.0000 ( 3231 PWs) bands (ev): -25.6170 -25.6170 -9.3177 -9.3153 -9.0687 -9.0654 -9.0315 -9.0309 -4.1188 -4.1080 -2.2871 -2.2758 -2.2051 -2.1380 -1.9689 -1.9348 -1.8914 -1.8856 -1.7655 -1.7280 1.1590 1.2397 3.1030 3.2828 4.2261 4.2549 7.6374 7.7249 8.1821 8.2130 8.3378 8.4091 8.9338 8.9824 k = 0.1844 0.3194-0.0000 ( 3227 PWs) bands (ev): -25.6171 -25.6171 -9.3163 -9.3140 -9.0666 -9.0636 -9.0312 -9.0307 -4.1523 -4.1427 -2.2897 -2.2780 -2.2033 -2.1455 -1.9720 -1.9395 -1.8907 -1.8855 -1.7700 -1.7390 1.2638 1.3424 3.1919 3.3718 4.1907 4.2217 7.5686 7.6502 8.1984 8.3178 8.3623 8.3785 8.8673 8.9103 k = 0.1773 0.3071-0.0000 ( 3211 PWs) bands (ev): -25.6173 -25.6173 -9.3148 -9.3127 -9.0644 -9.0618 -9.0309 -9.0305 -4.1862 -4.1778 -2.2923 -2.2805 -2.2016 -2.1522 -1.9752 -1.9446 -1.8900 -1.8853 -1.7741 -1.7488 1.3729 1.4495 3.2803 3.4609 4.1564 4.1900 7.5000 7.5764 8.1627 8.2979 8.4402 8.4744 8.8074 8.8430 k = 0.1702 0.2948-0.0000 ( 3211 PWs) bands (ev): -25.6175 -25.6175 -9.3132 -9.3114 -9.0622 -9.0598 -9.0306 -9.0303 -4.2204 -4.2131 -2.2949 -2.2832 -2.2000 -2.1580 -1.9785 -1.9500 -1.8894 -1.8851 -1.7779 -1.7573 1.4863 1.5609 3.3676 3.5495 4.1235 4.1605 7.4319 7.5038 8.1143 8.2427 8.5493 8.5848 8.7584 8.7812 k = 0.1631 0.2825-0.0000 ( 3219 PWs) bands (ev): -25.6176 -25.6176 -9.3117 -9.3100 -9.0600 -9.0579 -9.0303 -9.0301 -4.2546 -4.2484 -2.2975 -2.2862 -2.1984 -2.1631 -1.9818 -1.9556 -1.8887 -1.8850 -1.7813 -1.7648 1.6037 1.6764 3.4528 3.6368 4.0925 4.1339 7.3645 7.4323 8.0620 8.1847 8.6297 8.6903 8.7359 8.7476 k = 0.1560 0.2702-0.0000 ( 3217 PWs) bands (ev): -25.6178 -25.6178 -9.3102 -9.3087 -9.0577 -9.0558 -9.0300 -9.0299 -4.2887 -4.2834 -2.3000 -2.2893 -2.1969 -2.1673 -1.9851 -1.9613 -1.8880 -1.8847 -1.7844 -1.7713 1.7250 1.7958 3.5344 3.7213 4.0649 4.1114 7.2979 7.3619 8.0075 8.1244 8.6252 8.6665 8.8295 8.8308 k = 0.1489 0.2580-0.0000 ( 3213 PWs) bands (ev): -25.6180 -25.6180 -9.3086 -9.3073 -9.0553 -9.0538 -9.0298 -9.0297 -4.3226 -4.3180 -2.3025 -2.2926 -2.1955 -2.1708 -1.9883 -1.9671 -1.8872 -1.8844 -1.7872 -1.7770 1.8500 1.9190 3.6102 3.7995 4.0437 4.0950 7.2322 7.2928 7.9512 8.0616 8.5954 8.6223 8.9483 8.9527 k = 0.1418 0.2457-0.0000 ( 3215 PWs) bands (ev): -25.6182 -25.6182 -9.3071 -9.3060 -9.0530 -9.0517 -9.0295 -9.0295 -4.3559 -4.3520 -2.3049 -2.2959 -2.1941 -2.1737 -1.9916 -1.9728 -1.8865 -1.8841 -1.7898 -1.7818 1.9785 2.0457 3.6768 3.8620 4.0381 4.0879 7.1672 7.2248 7.8929 7.9960 8.5675 8.5838 9.0731 9.0794 k = 0.1348 0.2334-0.0000 ( 3199 PWs) bands (ev): -25.6183 -25.6183 -9.3056 -9.3046 -9.0506 -9.0495 -9.0292 -9.0292 -4.3886 -4.3854 -2.3072 -2.2991 -2.1928 -2.1760 -1.9948 -1.9783 -1.8857 -1.8837 -1.7922 -1.7860 2.1103 2.1759 3.7295 3.8912 4.0654 4.0945 7.1030 7.1578 7.8325 7.9277 8.5454 8.5524 9.2013 9.2085 k = 0.1277 0.2211-0.0000 ( 3199 PWs) bands (ev): -25.6185 -25.6185 -9.3041 -9.3033 -9.0483 -9.0474 -9.0290 -9.0290 -4.4206 -4.4178 -2.3095 -2.3024 -2.1915 -2.1778 -1.9979 -1.9837 -1.8850 -1.8833 -1.7943 -1.7897 2.2453 2.3092 3.7642 3.8885 4.1185 4.1239 7.0393 7.0918 7.7696 7.8564 8.5286 8.5300 9.3315 9.3393 k = 0.1206 0.2088-0.0000 ( 3195 PWs) bands (ev): -25.6187 -25.6187 -9.3027 -9.3020 -9.0460 -9.0453 -9.0288 -9.0287 -4.4515 -4.4493 -2.3117 -2.3055 -2.1903 -2.1791 -2.0010 -1.9889 -1.8843 -1.8828 -1.7963 -1.7928 2.3832 2.4456 3.7808 3.8728 4.1600 4.1944 6.9759 7.0263 7.7041 7.7822 8.5128 8.5218 9.4630 9.4716 k = 0.1135 0.1965-0.0000 ( 3201 PWs) bands (ev): -25.6189 -25.6189 -9.3014 -9.3007 -9.0438 -9.0432 -9.0285 -9.0284 -4.4814 -4.4796 -2.3138 -2.3085 -2.1892 -2.1802 -2.0040 -1.9938 -1.8836 -1.8824 -1.7982 -1.7955 2.5238 2.5846 3.7838 3.8533 4.2140 4.2674 6.9125 6.9612 7.6360 7.7051 8.5053 8.5209 9.5951 9.6050 k = 0.1064 0.1843-0.0000 ( 3201 PWs) bands (ev): -25.6190 -25.6190 -9.3001 -9.2995 -9.0416 -9.0412 -9.0282 -9.0280 -4.5101 -4.5086 -2.3158 -2.3114 -2.1881 -2.1809 -2.0070 -1.9985 -1.8829 -1.8819 -1.7998 -1.7979 2.6667 2.7261 3.7787 3.8334 4.2749 4.3393 6.8486 6.8957 7.5653 7.6255 8.5061 8.5274 9.7263 9.7389 k = 0.0993 0.1720-0.0000 ( 3205 PWs) bands (ev): -25.6192 -25.6192 -9.2988 -9.2984 -9.0396 -9.0394 -9.0279 -9.0277 -4.5374 -4.5362 -2.3178 -2.3141 -2.1870 -2.1814 -2.0098 -2.0029 -1.8822 -1.8814 -1.8013 -1.8000 2.8115 2.8696 3.7696 3.8145 4.3387 4.4087 6.7834 6.8292 7.4926 7.5438 8.5154 8.5413 9.8508 9.8727 k = 0.0922 0.1597-0.0000 ( 3205 PWs) bands (ev): -25.6193 -25.6193 -9.2976 -9.2973 -9.0378 -9.0376 -9.0275 -9.0272 -4.5633 -4.5624 -2.3196 -2.3167 -2.1861 -2.1816 -2.0125 -2.0070 -1.8815 -1.8809 -1.8027 -1.8017 2.9575 3.0144 3.7593 3.7976 4.4025 4.4747 6.7161 6.7607 7.4183 7.4608 8.5331 8.5625 9.8983 9.9904 k = 0.0851 0.1474-0.0000 ( 3193 PWs) bands (ev): -25.6195 -25.6195 -9.2965 -9.2962 -9.0361 -9.0360 -9.0269 -9.0266 -4.5877 -4.5870 -2.3213 -2.3190 -2.1851 -2.1817 -2.0151 -2.0107 -1.8809 -1.8804 -1.8040 -1.8033 3.1036 3.1595 3.7499 3.7839 4.4649 4.5368 6.6455 6.6888 7.3437 7.3777 8.5589 8.5908 9.8012 9.8770 k = 0.0780 0.1351-0.0000 ( 3193 PWs) bands (ev): -25.6196 -25.6196 -9.2955 -9.2953 -9.0347 -9.0347 -9.0262 -9.0260 -4.6104 -4.6099 -2.3229 -2.3211 -2.1843 -2.1817 -2.0175 -2.0141 -1.8803 -1.8800 -1.8051 -1.8046 3.2475 3.3026 3.7443 3.7756 4.5247 4.5946 6.5701 6.6119 7.2701 7.2962 8.5926 8.6259 9.6919 9.7598 k = 0.0709 0.1228-0.0000 ( 3193 PWs) bands (ev): -25.6197 -25.6197 -9.2945 -9.2944 -9.0336 -9.0335 -9.0254 -9.0252 -4.6315 -4.6311 -2.3244 -2.3230 -2.1835 -2.1816 -2.0198 -2.0172 -1.8798 -1.8795 -1.8061 -1.8058 3.3843 3.4376 3.7487 3.7773 4.5813 4.6478 6.4887 6.5283 7.1992 7.2182 8.6336 8.6674 9.5891 9.6508 k = 0.0638 0.1106-0.0000 ( 3199 PWs) bands (ev): -25.6199 -25.6199 -9.2937 -9.2936 -9.0327 -9.0326 -9.0244 -9.0243 -4.6507 -4.6504 -2.3258 -2.3248 -2.1828 -2.1814 -2.0219 -2.0201 -1.8793 -1.8791 -1.8070 -1.8068 3.5011 3.5468 3.7806 3.8016 4.6343 4.6963 6.3997 6.4365 7.1326 7.1457 8.6814 8.7147 9.4959 9.5513 k = 0.0567 0.0983-0.0000 ( 3191 PWs) bands (ev): -25.6200 -25.6200 -9.2929 -9.2928 -9.0320 -9.0320 -9.0234 -9.0233 -4.6681 -4.6679 -2.3270 -2.3263 -2.1821 -2.1812 -2.0239 -2.0226 -1.8788 -1.8787 -1.8078 -1.8077 3.5764 3.6039 3.8661 3.8694 4.6835 4.7401 6.3023 6.3353 7.0719 7.0804 8.7348 8.7670 9.4131 9.4622 k = 0.0496 0.0860-0.0000 ( 3189 PWs) bands (ev): -25.6201 -25.6201 -9.2922 -9.2921 -9.0315 -9.0315 -9.0223 -9.0222 -4.6836 -4.6835 -2.3281 -2.3277 -2.1815 -2.1809 -2.0256 -2.0247 -1.8784 -1.8783 -1.8085 -1.8084 3.6082 3.6211 3.9819 3.9921 4.7291 4.7795 6.1962 6.2246 7.0183 7.0234 8.7928 8.8231 9.3411 9.3839 k = 0.0426 0.0737-0.0000 ( 3189 PWs) bands (ev): -25.6201 -25.6201 -9.2916 -9.2916 -9.0312 -9.0312 -9.0213 -9.0213 -4.6971 -4.6970 -2.3291 -2.3288 -2.1810 -2.1806 -2.0271 -2.0266 -1.8780 -1.8780 -1.8091 -1.8091 3.6179 3.6237 4.1167 4.1321 4.7715 4.8149 6.0818 6.1051 6.9722 6.9751 8.8536 8.8812 9.2801 9.3164 k = 0.0355 0.0614-0.0000 ( 3185 PWs) bands (ev): -25.6202 -25.6202 -9.2911 -9.2911 -9.0309 -9.0309 -9.0204 -9.0204 -4.7086 -4.7086 -2.3300 -2.3298 -2.1806 -2.1804 -2.0285 -2.0281 -1.8777 -1.8777 -1.8096 -1.8096 3.6191 3.6218 4.2577 4.2737 4.8118 4.8475 5.9604 5.9784 6.9339 6.9354 8.9148 8.9390 9.2302 9.2600 k = 0.0284 0.0491-0.0000 ( 3179 PWs) bands (ev): -25.6203 -25.6203 -9.2907 -9.2907 -9.0307 -9.0307 -9.0196 -9.0196 -4.7181 -4.7181 -2.3307 -2.3306 -2.1803 -2.1801 -2.0296 -2.0294 -1.8774 -1.8774 -1.8100 -1.8100 3.6175 3.6186 4.3959 4.4098 4.8524 4.8795 5.8343 5.8469 6.9032 6.9038 8.9734 8.9932 9.1917 9.2148 k = 0.0213 0.0369-0.0000 ( 3173 PWs) bands (ev): -25.6203 -25.6203 -9.2903 -9.2903 -9.0306 -9.0306 -9.0190 -9.0190 -4.7255 -4.7255 -2.3312 -2.3312 -2.1800 -2.1799 -2.0304 -2.0303 -1.8772 -1.8772 -1.8103 -1.8103 3.6151 3.6156 4.5217 4.5314 4.8979 4.9153 5.7068 5.7145 6.8797 6.8799 9.0246 9.0388 9.1659 9.1816 k = 0.0142 0.0246-0.0000 ( 3157 PWs) bands (ev): -25.6203 -25.6203 -9.2901 -9.2901 -9.0305 -9.0305 -9.0185 -9.0185 -4.7308 -4.7308 -2.3316 -2.3315 -2.1798 -2.1797 -2.0310 -2.0310 -1.8770 -1.8770 -1.8105 -1.8105 3.6130 3.6131 4.6218 4.6262 4.9540 4.9618 5.5845 5.5880 6.8632 6.8632 9.0619 9.0687 9.1551 9.1624 k = 0.0071 0.0123-0.0000 ( 3141 PWs) bands (ev): -25.6203 -25.6203 -9.2899 -9.2899 -9.0304 -9.0304 -9.0182 -9.0182 -4.7340 -4.7340 -2.3317 -2.3317 -2.1796 -2.1796 -2.0313 -2.0313 -1.8769 -1.8769 -1.8106 -1.8106 3.6116 3.6116 4.6827 4.6834 5.0160 5.0174 5.4825 5.4832 6.8534 6.8534 9.0795 9.0806 9.1572 9.1584 k = 0.0000 0.0000 0.0000 ( 3135 PWs) bands (ev): -25.6203 -25.6203 -9.2899 -9.2899 -9.0304 -9.0304 -9.0181 -9.0181 -4.7350 -4.7350 -2.3318 -2.3318 -2.1796 -2.1796 -2.0315 -2.0315 -1.8768 -1.8768 -1.8106 -1.8106 3.6111 3.6111 4.7020 4.7020 5.0480 5.0480 5.4375 5.4375 6.8501 6.8501 9.0829 9.0829 9.1600 9.1600 k = 0.0000 0.0000 0.0000 ( 3135 PWs) bands (ev): -25.6203 -25.6203 -9.2899 -9.2899 -9.0304 -9.0304 -9.0181 -9.0181 -4.7350 -4.7350 -2.3318 -2.3318 -2.1796 -2.1796 -2.0315 -2.0315 -1.8768 -1.8768 -1.8106 -1.8106 3.6111 3.6111 4.7020 4.7020 5.0480 5.0480 5.4375 5.4375 6.8501 6.8501 9.0829 9.0829 9.1600 9.1600 k = 0.0000 0.0000 0.0144 ( 3153 PWs) bands (ev): -25.6203 -25.6203 -9.2899 -9.2899 -9.0305 -9.0305 -9.0181 -9.0181 -4.7345 -4.7345 -2.3319 -2.3317 -2.1796 -2.1796 -2.0315 -2.0315 -1.8770 -1.8768 -1.8106 -1.8106 3.6047 3.6047 4.7018 4.7018 5.0483 5.0484 5.4401 5.4401 6.8577 6.8577 9.0808 9.0808 9.1573 9.1580 k = 0.0000 0.0000 0.0288 ( 3153 PWs) bands (ev): -25.6203 -25.6203 -9.2901 -9.2901 -9.0308 -9.0308 -9.0181 -9.0181 -4.7330 -4.7330 -2.3320 -2.3317 -2.1795 -2.1795 -2.0315 -2.0315 -1.8771 -1.8767 -1.8104 -1.8104 3.5861 3.5861 4.7013 4.7013 5.0495 5.0496 5.4476 5.4476 6.8803 6.8803 9.0745 9.0745 9.1501 9.1514 k = 0.0000 0.0000 0.0432 ( 3171 PWs) bands (ev): -25.6203 -25.6203 -9.2903 -9.2903 -9.0312 -9.0312 -9.0181 -9.0181 -4.7303 -4.7303 -2.3322 -2.3317 -2.1794 -2.1794 -2.0316 -2.0316 -1.8773 -1.8767 -1.8101 -1.8101 3.5559 3.5559 4.7006 4.7006 5.0515 5.0517 5.4595 5.4595 6.9176 6.9176 9.0642 9.0642 9.1385 9.1404 k = 0.0000 0.0000 0.0576 ( 3183 PWs) bands (ev): -25.6204 -25.6204 -9.2906 -9.2906 -9.0319 -9.0319 -9.0181 -9.0181 -4.7267 -4.7267 -2.3323 -2.3316 -2.1792 -2.1792 -2.0316 -2.0316 -1.8774 -1.8766 -1.8095 -1.8095 3.5151 3.5151 4.7001 4.7001 5.0542 5.0545 5.4748 5.4748 6.9691 6.9691 9.0502 9.0502 9.1229 9.1254 k = 0.0000 0.0000 0.0720 ( 3189 PWs) bands (ev): -25.6204 -25.6204 -9.2910 -9.2910 -9.0326 -9.0326 -9.0181 -9.0181 -4.7221 -4.7221 -2.3325 -2.3316 -2.1789 -2.1789 -2.0317 -2.0317 -1.8776 -1.8766 -1.8089 -1.8089 3.4653 3.4653 4.7000 4.7000 5.0577 5.0580 5.4926 5.4926 7.0339 7.0339 9.0329 9.0329 9.1038 9.1068 k = 0.0000 0.0000 0.0864 ( 3189 PWs) bands (ev): -25.6203 -25.6203 -9.2915 -9.2915 -9.0336 -9.0336 -9.0180 -9.0180 -4.7166 -4.7166 -2.3326 -2.3316 -2.1786 -2.1786 -2.0317 -2.0317 -1.8777 -1.8765 -1.8081 -1.8081 3.4079 3.4079 4.7004 4.7004 5.0619 5.0623 5.5120 5.5120 7.1111 7.1111 9.0128 9.0128 9.0816 9.0851 k = 0.0000 0.0000 0.1008 ( 3201 PWs) bands (ev): -25.6204 -25.6204 -9.2920 -9.2920 -9.0346 -9.0346 -9.0180 -9.0180 -4.7103 -4.7103 -2.3327 -2.3316 -2.1782 -2.1782 -2.0318 -2.0318 -1.8779 -1.8765 -1.8072 -1.8072 3.3444 3.3444 4.7015 4.7015 5.0668 5.0673 5.5321 5.5321 7.1996 7.1996 8.9903 8.9903 9.0570 9.0608 k = 0.0000 0.0000 0.1152 ( 3201 PWs) bands (ev): -25.6203 -25.6203 -9.2926 -9.2926 -9.0358 -9.0358 -9.0179 -9.0179 -4.7031 -4.7031 -2.3328 -2.3316 -2.1778 -2.1778 -2.0319 -2.0319 -1.8780 -1.8765 -1.8061 -1.8061 3.2762 3.2762 4.7034 4.7034 5.0723 5.0728 5.5526 5.5526 7.2981 7.2981 8.9660 8.9660 9.0304 9.0346 k = 0.0000 0.0000 0.1296 ( 3189 PWs) bands (ev): -25.6203 -25.6203 -9.2933 -9.2933 -9.0371 -9.0371 -9.0178 -9.0178 -4.6952 -4.6952 -2.3329 -2.3316 -2.1773 -2.1773 -2.0319 -2.0319 -1.8781 -1.8764 -1.8049 -1.8049 3.2047 3.2047 4.7060 4.7060 5.0784 5.0790 5.5731 5.5731 7.4055 7.4055 8.9404 8.9404 9.0024 9.0069 k = 0.0000 0.0000 0.1440 ( 3201 PWs) bands (ev): -25.6203 -25.6203 -9.2940 -9.2940 -9.0385 -9.0385 -9.0178 -9.0177 -4.6866 -4.6866 -2.3331 -2.3316 -2.1768 -2.1768 -2.0320 -2.0320 -1.8782 -1.8765 -1.8036 -1.8036 3.1311 3.1311 4.7094 4.7094 5.0850 5.0857 5.5934 5.5934 7.5204 7.5204 8.9139 8.9139 8.9735 8.9782 k = 0.0000 0.0000 0.1584 ( 3201 PWs) bands (ev): -25.6203 -25.6203 -9.2948 -9.2948 -9.0400 -9.0400 -9.0177 -9.0177 -4.6775 -4.6775 -2.3332 -2.3316 -2.1762 -2.1762 -2.0321 -2.0321 -1.8783 -1.8765 -1.8022 -1.8022 3.0563 3.0563 4.7134 4.7134 5.0921 5.0928 5.6132 5.6132 7.6416 7.6416 8.8870 8.8870 8.9442 8.9490 k = 0.0000 0.0000 0.1728 ( 3207 PWs) bands (ev): -25.6203 -25.6203 -9.2957 -9.2957 -9.0415 -9.0415 -9.0176 -9.0176 -4.6679 -4.6679 -2.3333 -2.3317 -2.1756 -2.1756 -2.0322 -2.0322 -1.8784 -1.8765 -1.8008 -1.8008 2.9813 2.9813 4.7179 4.7179 5.0996 5.1003 5.6327 5.6327 7.7678 7.7678 8.8600 8.8600 8.9147 8.9197 k = 0.0000 0.0000 0.1872 ( 3219 PWs) bands (ev): -25.6203 -25.6203 -9.2966 -9.2966 -9.0430 -9.0430 -9.0175 -9.0175 -4.6580 -4.6580 -2.3334 -2.3318 -2.1750 -2.1750 -2.0323 -2.0323 -1.8785 -1.8766 -1.7992 -1.7992 2.9069 2.9069 4.7229 4.7229 5.1074 5.1081 5.6516 5.6516 7.8977 7.8977 8.8334 8.8334 8.8856 8.8906 k = 0.0000 0.0000 0.2016 ( 3213 PWs) bands (ev): -25.6202 -25.6202 -9.2975 -9.2975 -9.0446 -9.0446 -9.0174 -9.0174 -4.6478 -4.6478 -2.3335 -2.3318 -2.1744 -2.1744 -2.0324 -2.0324 -1.8786 -1.8766 -1.7975 -1.7975 2.8338 2.8338 4.7282 4.7282 5.1154 5.1161 5.6701 5.6701 8.0301 8.0301 8.8076 8.8076 8.8571 8.8622 k = 0.0000 0.0000 0.2160 ( 3207 PWs) bands (ev): -25.6202 -25.6202 -9.2984 -9.2984 -9.0461 -9.0461 -9.0173 -9.0173 -4.6374 -4.6374 -2.3336 -2.3319 -2.1737 -2.1737 -2.0325 -2.0325 -1.8786 -1.8766 -1.7958 -1.7958 2.7626 2.7626 4.7339 4.7339 5.1235 5.1243 5.6881 5.6881 8.1634 8.1634 8.7829 8.7829 8.8296 8.8346 k = 0.0000 0.0000 0.2303 ( 3207 PWs) bands (ev): -25.6202 -25.6202 -9.2993 -9.2993 -9.0477 -9.0477 -9.0172 -9.0172 -4.6271 -4.6271 -2.3337 -2.3320 -2.1730 -2.1730 -2.0326 -2.0326 -1.8787 -1.8767 -1.7940 -1.7940 2.6939 2.6939 4.7397 4.7397 5.1317 5.1325 5.7054 5.7054 8.2959 8.2959 8.7599 8.7599 8.8031 8.8081 k = 0.0000 0.0000 0.2447 ( 3207 PWs) bands (ev): -25.6202 -25.6202 -9.3002 -9.3002 -9.0492 -9.0492 -9.0171 -9.0171 -4.6168 -4.6168 -2.3337 -2.3321 -2.1724 -2.1724 -2.0327 -2.0327 -1.8787 -1.8768 -1.7923 -1.7923 2.6280 2.6280 4.7457 4.7457 5.1399 5.1407 5.7222 5.7222 8.4254 8.4254 8.7397 8.7397 8.7780 8.7829 k = 0.0000 0.0000 0.2591 ( 3207 PWs) bands (ev): -25.6201 -25.6201 -9.3012 -9.3012 -9.0507 -9.0507 -9.0170 -9.0170 -4.6066 -4.6066 -2.3338 -2.3322 -2.1717 -2.1717 -2.0327 -2.0327 -1.8788 -1.8769 -1.7905 -1.7905 2.5655 2.5655 4.7516 4.7516 5.1480 5.1487 5.7382 5.7382 8.5463 8.5463 8.7263 8.7263 8.7544 8.7591 k = 0.0000 0.0000 0.2735 ( 3207 PWs) bands (ev): -25.6201 -25.6201 -9.3021 -9.3021 -9.0521 -9.0521 -9.0170 -9.0170 -4.5968 -4.5968 -2.3339 -2.3323 -2.1711 -2.1711 -2.0328 -2.0328 -1.8788 -1.8769 -1.7888 -1.7888 2.5066 2.5066 4.7574 4.7574 5.1558 5.1565 5.7535 5.7535 8.6337 8.6337 8.7325 8.7369 8.7431 8.7431 k = 0.0000 0.0000 0.2879 ( 3207 PWs) bands (ev): -25.6201 -25.6201 -9.3029 -9.3029 -9.0534 -9.0534 -9.0169 -9.0169 -4.5874 -4.5874 -2.3339 -2.3324 -2.1704 -2.1704 -2.0329 -2.0329 -1.8788 -1.8771 -1.7871 -1.7871 2.4518 2.4518 4.7631 4.7631 5.1634 5.1640 5.7680 5.7680 8.6494 8.6494 8.7122 8.7165 8.8262 8.8262 k = 0.0000 0.0000 0.3023 ( 3201 PWs) bands (ev): -25.6201 -25.6201 -9.3037 -9.3037 -9.0546 -9.0546 -9.0168 -9.0168 -4.5786 -4.5786 -2.3339 -2.3325 -2.1698 -2.1698 -2.0330 -2.0330 -1.8788 -1.8772 -1.7854 -1.7854 2.4014 2.4014 4.7685 4.7685 5.1705 5.1712 5.7815 5.7815 8.6402 8.6402 8.6938 8.6978 8.9268 8.9268 k = 0.0000 0.0000 0.3167 ( 3213 PWs) bands (ev): -25.6201 -25.6201 -9.3045 -9.3045 -9.0557 -9.0557 -9.0167 -9.0167 -4.5703 -4.5703 -2.3339 -2.3327 -2.1694 -2.1694 -2.0331 -2.0331 -1.8788 -1.8773 -1.7839 -1.7839 2.3555 2.3555 4.7735 4.7735 5.1772 5.1778 5.7940 5.7940 8.6278 8.6278 8.6773 8.6810 9.0212 9.0212 k = 0.0000 0.0000 0.3311 ( 3213 PWs) bands (ev): -25.6201 -25.6201 -9.3053 -9.3053 -9.0568 -9.0568 -9.0167 -9.0167 -4.5628 -4.5628 -2.3339 -2.3328 -2.1689 -2.1689 -2.0332 -2.0332 -1.8788 -1.8774 -1.7825 -1.7825 2.3145 2.3145 4.7782 4.7782 5.1833 5.1838 5.8053 5.8053 8.6157 8.6157 8.6627 8.6660 9.1041 9.1041 k = 0.0000 0.0000 0.3455 ( 3201 PWs) bands (ev): -25.6200 -25.6200 -9.3059 -9.3059 -9.0576 -9.0576 -9.0166 -9.0166 -4.5561 -4.5561 -2.3339 -2.3329 -2.1684 -2.1684 -2.0332 -2.0332 -1.8787 -1.8775 -1.7812 -1.7812 2.2785 2.2785 4.7824 4.7824 5.1888 5.1892 5.8153 5.8153 8.6047 8.6047 8.6501 8.6530 9.1734 9.1734 k = 0.0000 0.0000 0.3599 ( 3202 PWs) bands (ev): -25.6200 -25.6200 -9.3064 -9.3064 -9.0584 -9.0584 -9.0165 -9.0165 -4.5503 -4.5503 -2.3338 -2.3330 -2.1680 -2.1680 -2.0332 -2.0332 -1.8786 -1.8776 -1.7801 -1.7801 2.2477 2.2477 4.7860 4.7860 5.1935 5.1939 5.8240 5.8240 8.5952 8.5952 8.6395 8.6419 9.2286 9.2286 k = 0.0000 0.0000 0.3743 ( 3190 PWs) bands (ev): -25.6200 -25.6200 -9.3069 -9.3069 -9.0590 -9.0590 -9.0165 -9.0165 -4.5455 -4.5455 -2.3338 -2.3331 -2.1676 -2.1676 -2.0333 -2.0333 -1.8785 -1.8777 -1.7791 -1.7791 2.2224 2.2224 4.7891 4.7891 5.1975 5.1978 5.8313 5.8313 8.5873 8.5873 8.6308 8.6328 9.2704 9.2704 k = 0.0000 0.0000 0.3887 ( 3190 PWs) bands (ev): -25.6200 -25.6200 -9.3072 -9.3072 -9.0595 -9.0595 -9.0164 -9.0164 -4.5416 -4.5416 -2.3337 -2.3332 -2.1674 -2.1674 -2.0333 -2.0333 -1.8785 -1.8779 -1.7783 -1.7783 2.2025 2.2025 4.7915 4.7915 5.2007 5.2009 5.8370 5.8370 8.5811 8.5811 8.6242 8.6257 9.3002 9.3002 k = 0.0000 0.0000 0.4031 ( 3202 PWs) bands (ev): -25.6200 -25.6200 -9.3075 -9.3075 -9.0599 -9.0599 -9.0164 -9.0164 -4.5388 -4.5388 -2.3337 -2.3333 -2.1673 -2.1673 -2.0334 -2.0334 -1.8784 -1.8780 -1.7778 -1.7778 2.1883 2.1883 4.7932 4.7932 5.2030 5.2031 5.8411 5.8411 8.5767 8.5767 8.6195 8.6205 9.3199 9.3199 k = 0.0000 0.0000 0.4175 ( 3220 PWs) bands (ev): -25.6200 -25.6200 -9.3077 -9.3077 -9.0602 -9.0602 -9.0164 -9.0164 -4.5372 -4.5372 -2.3337 -2.3335 -2.1672 -2.1672 -2.0334 -2.0334 -1.8784 -1.8782 -1.7775 -1.7775 2.1797 2.1797 4.7943 4.7943 5.2044 5.2045 5.8436 5.8436 8.5741 8.5741 8.6168 8.6173 9.3310 9.3310 k = 0.0000 0.0000 0.4319 ( 3226 PWs) bands (ev): -25.6200 -25.6200 -9.3078 -9.3078 -9.0603 -9.0603 -9.0164 -9.0164 -4.5366 -4.5366 -2.3336 -2.3336 -2.1672 -2.1672 -2.0334 -2.0334 -1.8783 -1.8783 -1.7774 -1.7774 2.1768 2.1768 4.7946 4.7946 5.2049 5.2049 5.8445 5.8445 8.5732 8.5732 8.6160 8.6160 9.3346 9.3346 k = 0.0000 0.0000 0.4319 ( 3226 PWs) bands (ev): -25.6200 -25.6200 -9.3078 -9.3078 -9.0603 -9.0603 -9.0164 -9.0164 -4.5366 -4.5366 -2.3336 -2.3336 -2.1672 -2.1672 -2.0334 -2.0334 -1.8783 -1.8783 -1.7774 -1.7774 2.1768 2.1768 4.7946 4.7946 5.2049 5.2049 5.8445 5.8445 8.5732 8.5732 8.6160 8.6160 9.3346 9.3346 k = 0.0125 0.0072 0.4319 ( 3222 PWs) bands (ev): -25.6200 -25.6200 -9.3078 -9.3078 -9.0603 -9.0603 -9.0165 -9.0165 -4.5358 -4.5358 -2.3335 -2.3335 -2.1672 -2.1672 -2.0332 -2.0332 -1.8783 -1.8783 -1.7774 -1.7774 2.1785 2.1785 4.7785 4.7785 5.1804 5.1804 5.8792 5.8792 8.5770 8.5770 8.6197 8.6197 9.3207 9.3207 k = 0.0250 0.0144 0.4319 ( 3222 PWs) bands (ev): -25.6200 -25.6200 -9.3078 -9.3078 -9.0602 -9.0602 -9.0168 -9.0168 -4.5332 -4.5332 -2.3332 -2.3332 -2.1674 -2.1674 -2.0327 -2.0327 -1.8784 -1.8784 -1.7773 -1.7773 2.1835 2.1835 4.7284 4.7284 5.1240 5.1240 5.9676 5.9676 8.5868 8.5868 8.6322 8.6322 9.2805 9.2805 k = 0.0375 0.0217 0.4319 ( 3222 PWs) bands (ev): -25.6200 -25.6200 -9.3079 -9.3079 -9.0602 -9.0602 -9.0172 -9.0172 -4.5290 -4.5290 -2.3327 -2.3327 -2.1677 -2.1677 -2.0319 -2.0319 -1.8786 -1.8786 -1.7771 -1.7771 2.1918 2.1918 4.6434 4.6434 5.0623 5.0623 6.0842 6.0842 8.5996 8.5996 8.6570 8.6570 9.2177 9.2177 k = 0.0500 0.0289 0.4319 ( 3204 PWs) bands (ev): -25.6199 -25.6199 -9.3079 -9.3079 -9.0602 -9.0602 -9.0177 -9.0177 -4.5231 -4.5231 -2.3320 -2.3320 -2.1681 -2.1681 -2.0308 -2.0308 -1.8788 -1.8788 -1.7767 -1.7767 2.2034 2.2034 4.5284 4.5284 5.0063 5.0063 6.2125 6.2125 8.6147 8.6147 8.6951 8.6951 9.1374 9.1374 k = 0.0625 0.0361 0.4319 ( 3208 PWs) bands (ev): -25.6198 -25.6198 -9.3081 -9.3081 -9.0602 -9.0602 -9.0185 -9.0185 -4.5155 -4.5155 -2.3311 -2.3311 -2.1687 -2.1687 -2.0293 -2.0293 -1.8792 -1.8792 -1.7763 -1.7763 2.2183 2.2183 4.3926 4.3926 4.9555 4.9555 6.3434 6.3434 8.6336 8.6336 8.7451 8.7451 9.0449 9.0449 k = 0.0750 0.0433 0.4319 ( 3212 PWs) bands (ev): -25.6198 -25.6198 -9.3082 -9.3082 -9.0602 -9.0602 -9.0194 -9.0194 -4.5063 -4.5063 -2.3300 -2.3300 -2.1693 -2.1693 -2.0276 -2.0276 -1.8796 -1.8796 -1.7758 -1.7758 2.2364 2.2364 4.2442 4.2442 4.9066 4.9066 6.4715 6.4715 8.6580 8.6580 8.8032 8.8032 8.9475 8.9475 k = 0.0875 0.0505 0.4319 ( 3206 PWs) bands (ev): -25.6197 -25.6197 -9.3084 -9.3084 -9.0602 -9.0602 -9.0204 -9.0204 -4.4954 -4.4954 -2.3288 -2.3288 -2.1700 -2.1700 -2.0255 -2.0255 -1.8800 -1.8800 -1.7752 -1.7752 2.2576 2.2576 4.0885 4.0885 4.8572 4.8572 6.5927 6.5927 8.6863 8.6863 8.8198 8.8198 8.9007 8.9007 k = 0.1000 0.0577 0.4319 ( 3210 PWs) bands (ev): -25.6196 -25.6196 -9.3086 -9.3086 -9.0602 -9.0602 -9.0215 -9.0215 -4.4830 -4.4830 -2.3273 -2.3273 -2.1708 -2.1708 -2.0232 -2.0232 -1.8805 -1.8805 -1.7745 -1.7745 2.2819 2.2819 3.9287 3.9287 4.8063 4.8063 6.7042 6.7042 8.6775 8.6775 8.7731 8.7731 8.9707 8.9707 k = 0.1125 0.0650 0.4319 ( 3214 PWs) bands (ev): -25.6195 -25.6195 -9.3089 -9.3089 -9.0602 -9.0602 -9.0228 -9.0228 -4.4690 -4.4690 -2.3257 -2.3257 -2.1717 -2.1717 -2.0206 -2.0206 -1.8811 -1.8811 -1.7736 -1.7736 2.3092 2.3092 3.7669 3.7669 4.7536 4.7536 6.8036 6.8036 8.5805 8.5805 8.8150 8.8150 9.0593 9.0593 k = 0.1250 0.0722 0.4319 ( 3226 PWs) bands (ev): -25.6194 -25.6194 -9.3092 -9.3092 -9.0602 -9.0602 -9.0241 -9.0241 -4.4536 -4.4536 -2.3239 -2.3239 -2.1726 -2.1726 -2.0178 -2.0178 -1.8817 -1.8817 -1.7727 -1.7727 2.3394 2.3394 3.6045 3.6045 4.6991 4.6991 6.8892 6.8892 8.4666 8.4666 8.8857 8.8857 9.1570 9.1570 k = 0.1375 0.0794 0.4319 ( 3226 PWs) bands (ev): -25.6192 -25.6192 -9.3095 -9.3095 -9.0602 -9.0602 -9.0255 -9.0255 -4.4367 -4.4367 -2.3219 -2.3219 -2.1735 -2.1735 -2.0146 -2.0146 -1.8824 -1.8824 -1.7716 -1.7716 2.3722 2.3722 3.4425 3.4425 4.6430 4.6430 6.9601 6.9601 8.3494 8.3494 8.9739 8.9739 9.2622 9.2622 k = 0.1500 0.0866 0.4319 ( 3230 PWs) bands (ev): -25.6191 -25.6191 -9.3099 -9.3099 -9.0603 -9.0603 -9.0270 -9.0270 -4.4184 -4.4184 -2.3197 -2.3197 -2.1743 -2.1743 -2.0113 -2.0113 -1.8830 -1.8830 -1.7703 -1.7703 2.4073 2.4073 3.2818 3.2818 4.5858 4.5858 7.0164 7.0164 8.2312 8.2312 9.0781 9.0781 9.3742 9.3742 k = 0.1625 0.0938 0.4319 ( 3228 PWs) bands (ev): -25.6189 -25.6189 -9.3103 -9.3103 -9.0604 -9.0604 -9.0285 -9.0285 -4.3988 -4.3988 -2.3173 -2.3173 -2.1752 -2.1752 -2.0076 -2.0076 -1.8837 -1.8837 -1.7689 -1.7689 2.4441 2.4441 3.1234 3.1234 4.5278 4.5278 7.0588 7.0588 8.1129 8.1129 9.1971 9.1971 9.4923 9.4923 k = 0.1750 0.1010 0.4319 ( 3230 PWs) bands (ev): -25.6188 -25.6188 -9.3108 -9.3108 -9.0605 -9.0605 -9.0300 -9.0300 -4.3779 -4.3779 -2.3148 -2.3148 -2.1760 -2.1760 -2.0038 -2.0038 -1.8844 -1.8844 -1.7672 -1.7672 2.4811 2.4811 2.9691 2.9691 4.4694 4.4694 7.0887 7.0887 7.9949 7.9949 9.3292 9.3292 9.6160 9.6160 k = 0.1875 0.1083 0.4319 ( 3234 PWs) bands (ev): -25.6186 -25.6186 -9.3113 -9.3113 -9.0607 -9.0607 -9.0315 -9.0315 -4.3559 -4.3559 -2.3121 -2.3121 -2.1767 -2.1767 -1.9998 -1.9998 -1.8851 -1.8851 -1.7654 -1.7654 2.5135 2.5135 2.8239 2.8239 4.4109 4.4109 7.1079 7.1079 7.8777 7.8777 9.4728 9.4728 9.7448 9.7448 k = 0.2000 0.1155 0.4319 ( 3230 PWs) bands (ev): -25.6185 -25.6185 -9.3119 -9.3119 -9.0609 -9.0609 -9.0329 -9.0329 -4.3328 -4.3328 -2.3092 -2.3092 -2.1774 -2.1774 -1.9956 -1.9956 -1.8857 -1.8857 -1.7633 -1.7633 2.5185 2.5185 2.7110 2.7110 4.3527 4.3527 7.1179 7.1179 7.7615 7.7615 9.6258 9.6258 9.8784 9.8784 k = 0.2125 0.1227 0.4319 ( 3226 PWs) bands (ev): -25.6183 -25.6183 -9.3125 -9.3125 -9.0612 -9.0612 -9.0343 -9.0343 -4.3088 -4.3088 -2.3062 -2.3062 -2.1779 -2.1779 -1.9913 -1.9913 -1.8863 -1.8863 -1.7610 -1.7610 2.4402 2.4402 2.6862 2.6862 4.2951 4.2951 7.1206 7.1206 7.6464 7.6464 9.7860 9.7860 10.0168 10.0168 k = 0.2250 0.1299 0.4319 ( 3214 PWs) bands (ev): -25.6181 -25.6181 -9.3132 -9.3132 -9.0617 -9.0617 -9.0355 -9.0355 -4.2838 -4.2838 -2.3030 -2.3030 -2.1783 -2.1783 -1.9868 -1.9868 -1.8869 -1.8869 -1.7583 -1.7583 2.3104 2.3104 2.7180 2.7180 4.2385 4.2385 7.1172 7.1172 7.5328 7.5328 9.9514 9.9514 10.1598 10.1598 k = 0.2375 0.1371 0.4319 ( 3216 PWs) bands (ev): -25.6179 -25.6179 -9.3139 -9.3139 -9.0622 -9.0622 -9.0366 -9.0366 -4.2582 -4.2582 -2.2997 -2.2997 -2.1785 -2.1785 -1.9821 -1.9821 -1.8875 -1.8875 -1.7554 -1.7554 2.1706 2.1706 2.7647 2.7647 4.1831 4.1831 7.1087 7.1087 7.4210 7.4210 10.1192 10.1192 10.3078 10.3078 k = 0.2500 0.1443 0.4319 ( 3216 PWs) bands (ev): -25.6177 -25.6177 -9.3147 -9.3147 -9.0629 -9.0629 -9.0376 -9.0376 -4.2319 -4.2319 -2.2964 -2.2964 -2.1786 -2.1786 -1.9774 -1.9774 -1.8880 -1.8880 -1.7520 -1.7520 2.0303 2.0303 2.8172 2.8172 4.1292 4.1292 7.0957 7.0957 7.3119 7.3119 10.2859 10.2859 10.4612 10.4612 k = 0.2625 0.1516 0.4319 ( 3218 PWs) bands (ev): -25.6176 -25.6176 -9.3155 -9.3155 -9.0636 -9.0636 -9.0384 -9.0384 -4.2052 -4.2052 -2.2930 -2.2930 -2.1785 -2.1785 -1.9726 -1.9726 -1.8884 -1.8884 -1.7483 -1.7483 1.8919 1.8919 2.8728 2.8728 4.0771 4.0771 7.0765 7.0765 7.2079 7.2079 10.4458 10.4458 10.6109 10.6109 k = 0.2750 0.1588 0.4319 ( 3220 PWs) bands (ev): -25.6174 -25.6174 -9.3163 -9.3163 -9.0645 -9.0645 -9.0391 -9.0391 -4.1781 -4.1781 -2.2895 -2.2895 -2.1783 -2.1783 -1.9678 -1.9678 -1.8888 -1.8888 -1.7442 -1.7442 1.7564 1.7564 2.9307 2.9307 4.0269 4.0269 7.0395 7.0395 7.1217 7.1217 10.5819 10.5819 10.6736 10.6736 k = 0.2875 0.1660 0.4319 ( 3216 PWs) bands (ev): -25.6172 -25.6172 -9.3171 -9.3171 -9.0655 -9.0655 -9.0396 -9.0396 -4.1510 -4.1510 -2.2860 -2.2860 -2.1777 -2.1777 -1.9630 -1.9630 -1.8890 -1.8890 -1.7395 -1.7395 1.6245 1.6245 2.9902 2.9902 3.9790 3.9790 6.9615 6.9615 7.0770 7.0770 10.6607 10.6607 10.7204 10.7204 k = 0.3000 0.1732 0.4319 ( 3216 PWs) bands (ev): -25.6170 -25.6170 -9.3180 -9.3180 -9.0666 -9.0666 -9.0400 -9.0400 -4.1238 -4.1238 -2.2826 -2.2826 -2.1770 -2.1770 -1.9582 -1.9582 -1.8892 -1.8892 -1.7343 -1.7343 1.4966 1.4966 3.0507 3.0507 3.9336 3.9336 6.8643 6.8643 7.0528 7.0528 10.7007 10.7007 10.7678 10.7678 k = 0.3125 0.1804 0.4319 ( 3222 PWs) bands (ev): -25.6169 -25.6169 -9.3189 -9.3189 -9.0677 -9.0677 -9.0402 -9.0402 -4.0969 -4.0969 -2.2793 -2.2793 -2.1760 -2.1760 -1.9536 -1.9536 -1.8893 -1.8893 -1.7286 -1.7286 1.3729 1.3729 3.1118 3.1118 3.8910 3.8910 6.7646 6.7646 7.0331 7.0331 10.7217 10.7217 10.8158 10.8158 k = 0.3250 0.1876 0.4319 ( 3226 PWs) bands (ev): -25.6167 -25.6167 -9.3198 -9.3198 -9.0689 -9.0689 -9.0404 -9.0404 -4.0704 -4.0704 -2.2760 -2.2760 -2.1748 -2.1748 -1.9491 -1.9491 -1.8893 -1.8893 -1.7222 -1.7222 1.2540 1.2540 3.1729 3.1729 3.8516 3.8516 6.6657 6.6657 7.0148 7.0148 10.7266 10.7266 10.8643 10.8643 k = 0.3375 0.1949 0.4319 ( 3222 PWs) bands (ev): -25.6166 -25.6166 -9.3206 -9.3206 -9.0700 -9.0700 -9.0404 -9.0404 -4.0445 -4.0445 -2.2729 -2.2729 -2.1733 -2.1733 -1.9447 -1.9447 -1.8891 -1.8891 -1.7153 -1.7153 1.1402 1.1402 3.2331 3.2331 3.8159 3.8159 6.5688 6.5688 6.9975 6.9975 10.7169 10.7169 10.9129 10.9129 k = 0.3500 0.2021 0.4319 ( 3222 PWs) bands (ev): -25.6164 -25.6164 -9.3215 -9.3215 -9.0712 -9.0712 -9.0404 -9.0404 -4.0195 -4.0195 -2.2700 -2.2700 -2.1716 -2.1716 -1.9407 -1.9407 -1.8889 -1.8889 -1.7077 -1.7077 1.0317 1.0317 3.2916 3.2916 3.7847 3.7847 6.4744 6.4744 6.9810 6.9810 10.6955 10.6955 10.9615 10.9615 k = 0.3625 0.2093 0.4319 ( 3218 PWs) bands (ev): -25.6163 -25.6163 -9.3223 -9.3223 -9.0723 -9.0723 -9.0403 -9.0403 -3.9954 -3.9954 -2.2673 -2.2673 -2.1697 -2.1697 -1.9368 -1.9368 -1.8885 -1.8885 -1.6996 -1.6996 0.9292 0.9292 3.3467 3.3467 3.7589 3.7589 6.3832 6.3832 6.9655 6.9655 10.6662 10.6662 11.0096 11.0096 k = 0.3750 0.2165 0.4319 ( 3218 PWs) bands (ev): -25.6161 -25.6161 -9.3231 -9.3231 -9.0734 -9.0734 -9.0402 -9.0402 -3.9726 -3.9726 -2.2649 -2.2649 -2.1676 -2.1676 -1.9334 -1.9334 -1.8880 -1.8880 -1.6910 -1.6910 0.8329 0.8329 3.3964 3.3964 3.7404 3.7404 6.2955 6.2955 6.9510 6.9510 10.6324 10.6324 11.0568 11.0568 k = 0.3875 0.2237 0.4319 ( 3214 PWs) bands (ev): -25.6160 -25.6160 -9.3238 -9.3238 -9.0744 -9.0744 -9.0400 -9.0400 -3.9513 -3.9513 -2.2627 -2.2627 -2.1655 -2.1655 -1.9303 -1.9303 -1.8874 -1.8874 -1.6820 -1.6820 0.7434 0.7434 3.4375 3.4375 3.7315 3.7315 6.2120 6.2120 6.9377 6.9377 10.5970 10.5970 11.1027 11.1027 k = 0.4000 0.2309 0.4319 ( 3202 PWs) bands (ev): -25.6159 -25.6159 -9.3245 -9.3245 -9.0754 -9.0754 -9.0398 -9.0398 -3.9315 -3.9315 -2.2607 -2.2607 -2.1633 -2.1633 -1.9275 -1.9275 -1.8868 -1.8868 -1.6727 -1.6727 0.6612 0.6612 3.4670 3.4670 3.7350 3.7350 6.1333 6.1333 6.9255 6.9255 10.5621 10.5621 11.1468 11.1468 k = 0.4125 0.2382 0.4319 ( 3212 PWs) bands (ev): -25.6158 -25.6158 -9.3252 -9.3252 -9.0762 -9.0762 -9.0397 -9.0397 -3.9136 -3.9136 -2.2590 -2.2590 -2.1612 -2.1612 -1.9251 -1.9251 -1.8861 -1.8861 -1.6635 -1.6635 0.5867 0.5867 3.4836 3.4836 3.7511 3.7511 6.0602 6.0602 6.9146 6.9146 10.5291 10.5291 11.1884 11.1884 k = 0.4250 0.2454 0.4319 ( 3212 PWs) bands (ev): -25.6157 -25.6157 -9.3258 -9.3258 -9.0770 -9.0770 -9.0395 -9.0395 -3.8977 -3.8977 -2.2576 -2.2576 -2.1592 -2.1592 -1.9231 -1.9231 -1.8854 -1.8854 -1.6546 -1.6546 0.5206 0.5206 3.4894 3.4894 3.7768 3.7768 5.9936 5.9936 6.9051 6.9051 10.4991 10.4991 11.2269 11.2269 k = 0.4375 0.2526 0.4319 ( 3212 PWs) bands (ev): -25.6156 -25.6156 -9.3263 -9.3263 -9.0776 -9.0776 -9.0394 -9.0394 -3.8840 -3.8840 -2.2564 -2.2564 -2.1573 -2.1573 -1.9215 -1.9215 -1.8847 -1.8847 -1.6462 -1.6462 0.4635 0.4635 3.4887 3.4887 3.8070 3.8070 5.9345 5.9345 6.8969 6.8969 10.4728 10.4728 11.2615 11.2615 k = 0.4500 0.2598 0.4319 ( 3212 PWs) bands (ev): -25.6156 -25.6156 -9.3267 -9.3267 -9.0782 -9.0782 -9.0392 -9.0392 -3.8726 -3.8726 -2.2555 -2.2555 -2.1557 -2.1557 -1.9202 -1.9202 -1.8842 -1.8842 -1.6388 -1.6388 0.4157 0.4157 3.4850 3.4850 3.8370 3.8370 5.8840 5.8840 6.8902 6.8902 10.4507 10.4507 11.2914 11.2914 k = 0.4625 0.2670 0.4319 ( 3208 PWs) bands (ev): -25.6155 -25.6155 -9.3270 -9.3270 -9.0786 -9.0786 -9.0391 -9.0391 -3.8635 -3.8635 -2.2548 -2.2548 -2.1544 -2.1544 -1.9192 -1.9192 -1.8836 -1.8836 -1.6325 -1.6325 0.3780 0.3780 3.4805 3.4805 3.8635 3.8635 5.8432 5.8432 6.8849 6.8849 10.4332 10.4332 11.3158 11.3158 k = 0.4750 0.2742 0.4319 ( 3212 PWs) bands (ev): -25.6155 -25.6155 -9.3272 -9.3272 -9.0789 -9.0789 -9.0390 -9.0390 -3.8570 -3.8570 -2.2543 -2.2543 -2.1534 -2.1534 -1.9185 -1.9185 -1.8833 -1.8833 -1.6278 -1.6278 0.3507 0.3507 3.4767 3.4767 3.8839 3.8839 5.8131 5.8131 6.8811 6.8811 10.4206 10.4206 11.3338 11.3338 k = 0.4875 0.2815 0.4319 ( 3210 PWs) bands (ev): -25.6155 -25.6155 -9.3274 -9.3274 -9.0791 -9.0791 -9.0390 -9.0390 -3.8531 -3.8531 -2.2540 -2.2540 -2.1528 -2.1528 -1.9181 -1.9181 -1.8830 -1.8830 -1.6249 -1.6249 0.3341 0.3341 3.4741 3.4741 3.8969 3.8969 5.7947 5.7947 6.8789 6.8789 10.4129 10.4129 11.3449 11.3449 k = 0.5000 0.2887 0.4319 ( 3216 PWs) bands (ev): -25.6155 -25.6155 -9.3274 -9.3274 -9.0792 -9.0792 -9.0390 -9.0390 -3.8518 -3.8518 -2.2539 -2.2539 -2.1526 -2.1526 -1.9180 -1.9180 -1.8830 -1.8830 -1.6239 -1.6239 0.3286 0.3286 3.4732 3.4732 3.9013 3.9013 5.7885 5.7885 6.8781 6.8781 10.4104 10.4104 11.3487 11.3487 k = 0.5000 0.2887 0.4319 ( 3216 PWs) bands (ev): -25.6155 -25.6155 -9.3274 -9.3274 -9.0792 -9.0792 -9.0390 -9.0390 -3.8518 -3.8518 -2.2539 -2.2539 -2.1526 -2.1526 -1.9180 -1.9180 -1.8830 -1.8830 -1.6239 -1.6239 0.3286 0.3286 3.4732 3.4732 3.9013 3.9013 5.7885 5.7885 6.8781 6.8781 10.4104 10.4104 11.3487 11.3487 k = 0.4931 0.3007 0.4319 ( 3208 PWs) bands (ev): -25.6154 -25.6154 -9.3275 -9.3273 -9.0792 -9.0790 -9.0390 -9.0390 -3.8524 -3.8503 -2.2546 -2.2531 -2.1602 -2.1449 -1.9187 -1.9172 -1.8835 -1.8825 -1.6293 -1.6180 0.3253 0.3321 3.4550 3.4789 3.8984 3.9032 5.7891 5.7895 6.8828 6.8966 10.3955 10.3968 11.3516 11.3518 k = 0.4861 0.3127 0.4319 ( 3216 PWs) bands (ev): -25.6155 -25.6155 -9.3276 -9.3272 -9.0793 -9.0789 -9.0392 -9.0392 -3.8523 -3.8480 -2.2554 -2.2524 -2.1675 -2.1370 -1.9195 -1.9165 -1.8841 -1.8822 -1.6343 -1.6118 0.3223 0.3360 3.4246 3.4718 3.8950 3.9044 5.7912 5.7920 6.9106 6.9376 10.3540 10.3565 11.3601 11.3605 k = 0.4792 0.3248 0.4319 ( 3212 PWs) bands (ev): -25.6154 -25.6154 -9.3277 -9.3271 -9.0793 -9.0788 -9.0394 -9.0394 -3.8514 -3.8450 -2.2561 -2.2517 -2.1747 -2.1289 -1.9203 -1.9158 -1.8847 -1.8819 -1.6388 -1.6051 0.3195 0.3400 3.3827 3.4519 3.8918 3.9054 5.7949 5.7961 6.9605 7.0000 10.2903 10.2938 11.3727 11.3734 k = 0.4722 0.3368 0.4319 ( 3216 PWs) bands (ev): -25.6154 -25.6154 -9.3278 -9.3271 -9.0793 -9.0786 -9.0398 -9.0397 -3.8497 -3.8412 -2.2568 -2.2511 -2.1815 -2.1207 -1.9211 -1.9151 -1.8854 -1.8818 -1.6428 -1.5980 0.3168 0.3444 3.3303 3.4197 3.8898 3.9068 5.8001 5.8017 7.0312 7.0822 10.2096 10.2138 11.3885 11.3894 k = 0.4653 0.3488 0.4319 ( 3210 PWs) bands (ev): -25.6154 -25.6154 -9.3278 -9.3270 -9.0793 -9.0784 -9.0402 -9.0401 -3.8473 -3.8367 -2.2575 -2.2504 -2.1881 -2.1124 -1.9219 -1.9145 -1.8862 -1.8817 -1.6463 -1.5906 0.3143 0.3489 3.2687 3.3763 3.8898 3.9093 5.8067 5.8086 7.1208 7.1822 10.1169 10.1216 11.4065 11.4077 k = 0.4583 0.3608 0.4319 ( 3214 PWs) bands (ev): -25.6154 -25.6154 -9.3279 -9.3269 -9.0792 -9.0781 -9.0407 -9.0406 -3.8442 -3.8315 -2.2582 -2.2498 -2.1944 -2.1041 -1.9227 -1.9138 -1.8870 -1.8818 -1.6493 -1.5829 0.3118 0.3535 3.1995 3.3233 3.8919 3.9131 5.8145 5.8168 7.2274 7.2981 10.0163 10.0212 11.4267 11.4281 k = 0.4514 0.3729 0.4319 ( 3214 PWs) bands (ev): -25.6154 -25.6154 -9.3280 -9.3268 -9.0792 -9.0779 -9.0412 -9.0411 -3.8404 -3.8257 -2.2589 -2.2493 -2.2003 -2.0957 -1.9235 -1.9133 -1.8878 -1.8819 -1.6518 -1.5749 0.3092 0.3582 3.1245 3.2628 3.8964 3.9184 5.8235 5.8261 7.3490 7.4280 9.9110 9.9160 11.4488 11.4506 k = 0.4444 0.3849 0.4319 ( 3212 PWs) bands (ev): -25.6153 -25.6153 -9.3281 -9.3267 -9.0791 -9.0776 -9.0418 -9.0417 -3.8361 -3.8193 -2.2596 -2.2489 -2.2059 -2.0872 -1.9243 -1.9128 -1.8886 -1.8821 -1.6539 -1.5666 0.3064 0.3628 3.0456 3.1967 3.9030 3.9253 5.8334 5.8364 7.4835 7.5701 9.8034 9.8085 11.4729 11.4751 k = 0.4375 0.3969 0.4319 ( 3216 PWs) bands (ev): -25.6153 -25.6153 -9.3281 -9.3266 -9.0791 -9.0773 -9.0425 -9.0423 -3.8312 -3.8124 -2.2602 -2.2485 -2.2112 -2.0788 -1.9251 -1.9123 -1.8894 -1.8825 -1.6554 -1.5582 0.3034 0.3672 2.9642 3.1270 3.9115 3.9336 5.8440 5.8474 7.6292 7.7228 9.6955 9.7005 11.4988 11.5018 k = 0.4306 0.4090 0.4319 ( 3208 PWs) bands (ev): -25.6153 -25.6153 -9.3282 -9.3265 -9.0790 -9.0771 -9.0432 -9.0429 -3.8259 -3.8052 -2.2607 -2.2482 -2.2160 -2.0705 -1.9259 -1.9118 -1.8902 -1.8828 -1.6565 -1.5496 0.3001 0.3714 2.8820 3.0556 3.9215 3.9433 5.8552 5.8589 7.7844 7.8846 9.5888 9.5938 11.5254 11.5305 k = 0.4236 0.4210 0.4319 ( 3210 PWs) bands (ev): -25.6152 -25.6152 -9.3283 -9.3265 -9.0790 -9.0768 -9.0439 -9.0435 -3.8202 -3.7976 -2.2612 -2.2480 -2.2204 -2.0622 -1.9267 -1.9114 -1.8910 -1.8833 -1.6571 -1.5409 0.2962 0.3751 2.8004 2.9839 3.9330 3.9543 5.8666 5.8707 7.9476 8.0543 9.4847 9.4895 11.5401 11.5571 k = 0.4167 0.4330 0.4319 ( 3222 PWs) bands (ev): -25.6152 -25.6152 -9.3284 -9.3264 -9.0789 -9.0765 -9.0447 -9.0442 -3.8143 -3.7898 -2.2618 -2.2479 -2.2243 -2.0541 -1.9275 -1.9111 -1.8917 -1.8839 -1.6573 -1.5321 0.2919 0.3783 2.7206 2.9135 3.9455 3.9663 5.8781 5.8825 8.1173 8.2305 9.3842 9.3888 11.5119 11.5369 k = 0.4097 0.4450 0.4319 ( 3222 PWs) bands (ev): -25.6152 -25.6152 -9.3285 -9.3264 -9.0789 -9.0763 -9.0454 -9.0448 -3.8082 -3.7819 -2.2622 -2.2480 -2.2278 -2.0462 -1.9282 -1.9108 -1.8924 -1.8845 -1.6571 -1.5234 0.2869 0.3807 2.6438 2.8455 3.9589 3.9791 5.8892 5.8940 8.2923 8.4122 9.2883 9.2926 11.4614 11.4986 k = 0.4028 0.4571 0.4319 ( 3222 PWs) bands (ev): -25.6151 -25.6151 -9.3285 -9.3264 -9.0789 -9.0760 -9.0461 -9.0454 -3.8020 -3.7741 -2.2626 -2.2483 -2.2307 -2.0386 -1.9289 -1.9106 -1.8931 -1.8851 -1.6565 -1.5148 0.2813 0.3823 2.5710 2.7810 3.9729 3.9925 5.8997 5.9048 8.4710 8.5982 9.1979 9.2020 11.3954 11.4469 k = 0.3958 0.4691 0.4319 ( 3216 PWs) bands (ev): -25.6151 -25.6151 -9.3286 -9.3263 -9.0789 -9.0758 -9.0467 -9.0459 -3.7959 -3.7663 -2.2629 -2.2487 -2.2331 -2.0313 -1.9295 -1.9103 -1.8936 -1.8857 -1.6556 -1.5064 0.2750 0.3829 2.5030 2.7208 3.9873 4.0063 5.9094 5.9148 8.6520 8.7875 9.1138 9.1176 11.3161 11.3809 k = 0.3889 0.4811 0.4319 ( 3220 PWs) bands (ev): -25.6151 -25.6151 -9.3287 -9.3263 -9.0790 -9.0756 -9.0474 -9.0464 -3.7899 -3.7588 -2.2632 -2.2493 -2.2350 -2.0244 -1.9301 -1.9102 -1.8941 -1.8864 -1.6544 -1.4983 0.2681 0.3825 2.4408 2.6656 4.0018 4.0203 5.9180 5.9237 8.8333 8.9786 9.0374 9.0402 11.2268 11.3014 k = 0.3819 0.4932 0.4319 ( 3210 PWs) bands (ev): -25.6150 -25.6150 -9.3288 -9.3263 -9.0790 -9.0755 -9.0479 -9.0468 -3.7841 -3.7517 -2.2634 -2.2499 -2.2365 -2.0180 -1.9306 -1.9101 -1.8945 -1.8870 -1.6529 -1.4906 0.2607 0.3811 2.3848 2.6160 4.0160 4.0341 5.9252 5.9311 8.9615 8.9705 9.0203 9.1703 11.1312 11.2106 k = 0.3750 0.5052 0.4319 ( 3222 PWs) bands (ev): -25.6150 -25.6150 -9.3289 -9.3263 -9.0791 -9.0754 -9.0484 -9.0472 -3.7788 -3.7451 -2.2636 -2.2506 -2.2376 -2.0122 -1.9310 -1.9101 -1.8949 -1.8876 -1.6514 -1.4835 0.2531 0.3787 2.3357 2.5726 4.0297 4.0474 5.9309 5.9371 8.9043 8.9091 9.1933 9.3605 11.0326 11.1116 k = 0.3681 0.5172 0.4319 ( 3218 PWs) bands (ev): -25.6150 -25.6150 -9.3289 -9.3263 -9.0792 -9.0753 -9.0488 -9.0475 -3.7739 -3.7392 -2.2638 -2.2513 -2.2385 -2.0072 -1.9314 -1.9100 -1.8952 -1.8882 -1.6497 -1.4770 0.2454 0.3756 2.2939 2.5356 4.0425 4.0599 5.9350 5.9414 8.8523 8.8565 9.3628 9.5469 10.9349 11.0076 k = 0.3611 0.5292 0.4319 ( 3210 PWs) bands (ev): -25.6149 -25.6149 -9.3290 -9.3263 -9.0792 -9.0752 -9.0491 -9.0477 -3.7697 -3.7341 -2.2639 -2.2518 -2.2391 -2.0029 -1.9316 -1.9100 -1.8954 -1.8886 -1.6481 -1.4713 0.2380 0.3719 2.2597 2.5053 4.0540 4.0711 5.9377 5.9442 8.8092 8.8132 9.5208 9.7261 10.8418 10.9018 k = 0.3542 0.5413 0.4319 ( 3210 PWs) bands (ev): -25.6149 -25.6149 -9.3291 -9.3264 -9.0793 -9.0752 -9.0493 -9.0479 -3.7662 -3.7299 -2.2640 -2.2521 -2.2396 -1.9995 -1.9317 -1.9100 -1.8955 -1.8890 -1.6466 -1.4666 0.2314 0.3681 2.2332 2.4818 4.0638 4.0806 5.9390 5.9457 8.7756 8.7793 9.6602 9.8928 10.7586 10.7983 k = 0.3472 0.5533 0.4319 ( 3206 PWs) bands (ev): -25.6149 -25.6149 -9.3291 -9.3264 -9.0794 -9.0752 -9.0495 -9.0480 -3.7635 -3.7267 -2.2640 -2.2523 -2.2400 -1.9970 -1.9317 -1.9100 -1.8956 -1.8893 -1.6454 -1.4630 0.2259 0.3647 2.2145 2.4651 4.0714 4.0881 5.9393 5.9461 8.7515 8.7552 9.7713 10.0378 10.6921 10.7036 k = 0.3403 0.5653 0.4319 ( 3206 PWs) bands (ev): -25.6149 -25.6149 -9.3291 -9.3264 -9.0794 -9.0752 -9.0496 -9.0481 -3.7619 -3.7247 -2.2641 -2.2524 -2.2402 -1.9956 -1.9317 -1.9100 -1.8957 -1.8895 -1.6446 -1.4608 0.2223 0.3621 2.2034 2.4552 4.0763 4.0929 5.9390 5.9459 8.7372 8.7408 9.8428 10.1440 10.6311 10.6504 k = 0.3333 0.5774 0.4319 ( 3210 PWs) bands (ev): -25.6149 -25.6149 -9.3292 -9.3264 -9.0795 -9.0752 -9.0496 -9.0481 -3.7613 -3.7241 -2.2641 -2.2524 -2.2403 -1.9951 -1.9317 -1.9100 -1.8957 -1.8895 -1.6444 -1.4600 0.2209 0.3611 2.1998 2.4519 4.0780 4.0946 5.9388 5.9457 8.7325 8.7361 9.8667 10.1840 10.6035 10.6374 k = 0.3333 0.5774 0.4319 ( 3210 PWs) bands (ev): -25.6149 -25.6149 -9.3292 -9.3264 -9.0795 -9.0752 -9.0496 -9.0481 -3.7613 -3.7241 -2.2641 -2.2524 -2.2403 -1.9951 -1.9317 -1.9100 -1.8957 -1.8895 -1.6444 -1.4600 0.2209 0.3611 2.1998 2.4519 4.0780 4.0946 5.9388 5.9457 8.7325 8.7361 9.8667 10.1840 10.6035 10.6374 k = 0.3262 0.5651 0.4319 ( 3210 PWs) bands (ev): -25.6149 -25.6149 -9.3291 -9.3264 -9.0794 -9.0752 -9.0496 -9.0481 -3.7619 -3.7248 -2.2641 -2.2524 -2.2402 -1.9956 -1.9317 -1.9100 -1.8957 -1.8895 -1.6447 -1.4609 0.2225 0.3624 2.2035 2.4553 4.0761 4.0926 5.9393 5.9461 8.7373 8.7409 9.8450 10.1488 10.6244 10.6465 k = 0.3191 0.5528 0.4319 ( 3210 PWs) bands (ev): -25.6149 -25.6149 -9.3291 -9.3264 -9.0794 -9.0752 -9.0495 -9.0480 -3.7639 -3.7271 -2.2641 -2.2526 -2.2398 -1.9970 -1.9319 -1.9100 -1.8956 -1.8893 -1.6458 -1.4635 0.2278 0.3667 2.2142 2.4650 4.0698 4.0865 5.9414 5.9481 8.7516 8.7553 9.7898 10.0691 10.6593 10.6627 k = 0.3121 0.5405 0.4319 ( 3220 PWs) bands (ev): -25.6149 -25.6149 -9.3290 -9.3263 -9.0792 -9.0751 -9.0494 -9.0480 -3.7673 -3.7311 -2.2641 -2.2529 -2.2391 -1.9994 -1.9323 -1.9100 -1.8956 -1.8891 -1.6477 -1.4680 0.2373 0.3748 2.2317 2.4810 4.0588 4.0756 5.9458 5.9525 8.7748 8.7786 9.7141 9.9716 10.6721 10.6812 k = 0.3050 0.5282 0.4319 ( 3220 PWs) bands (ev): -25.6150 -25.6150 -9.3289 -9.3263 -9.0791 -9.0750 -9.0493 -9.0479 -3.7722 -3.7367 -2.2641 -2.2534 -2.2381 -2.0027 -1.9329 -1.9101 -1.8955 -1.8889 -1.6504 -1.4744 0.2515 0.3872 2.2555 2.5028 4.0427 4.0598 5.9533 5.9599 8.8066 8.8105 9.6270 9.8673 10.6674 10.6820 k = 0.2979 0.5159 0.4319 ( 3220 PWs) bands (ev): -25.6150 -25.6150 -9.3288 -9.3261 -9.0788 -9.0749 -9.0491 -9.0478 -3.7786 -3.7441 -2.2640 -2.2542 -2.2368 -2.0068 -1.9337 -1.9101 -1.8954 -1.8887 -1.6540 -1.4825 0.2710 0.4045 2.2851 2.5302 4.0214 4.0388 5.9647 5.9712 8.8462 8.8503 9.5338 9.7607 10.6467 10.6621 k = 0.2908 0.5036 0.4319 ( 3220 PWs) bands (ev): -25.6150 -25.6150 -9.3286 -9.3260 -9.0784 -9.0747 -9.0489 -9.0476 -3.7867 -3.7533 -2.2641 -2.2553 -2.2352 -2.0117 -1.9348 -1.9102 -1.8952 -1.8885 -1.6583 -1.4925 0.2960 0.4272 2.3200 2.5628 3.9947 4.0125 5.9806 5.9870 8.8930 8.8974 9.4375 9.6537 10.6109 10.6248 k = 0.2837 0.4914 0.4319 ( 3220 PWs) bands (ev): -25.6151 -25.6151 -9.3283 -9.3258 -9.0780 -9.0744 -9.0486 -9.0475 -3.7964 -3.7643 -2.2641 -2.2565 -2.2333 -2.0174 -1.9361 -1.9104 -1.8951 -1.8884 -1.6633 -1.5041 0.3269 0.4556 2.3600 2.6003 3.9627 3.9810 6.0013 6.0076 8.9465 8.9513 9.3400 9.5475 10.5626 10.5739 k = 0.2766 0.4791 0.4319 ( 3220 PWs) bands (ev): -25.6152 -25.6152 -9.3280 -9.3256 -9.0775 -9.0741 -9.0484 -9.0474 -3.8077 -3.7771 -2.2642 -2.2579 -2.2314 -2.0239 -1.9376 -1.9107 -1.8949 -1.8884 -1.6689 -1.5170 0.3638 0.4900 2.4046 2.6424 3.9255 3.9445 6.0273 6.0335 9.0056 9.0113 9.2428 9.4425 10.5044 10.5131 k = 0.2695 0.4668 0.4319 ( 3206 PWs) bands (ev): -25.6152 -25.6152 -9.3276 -9.3253 -9.0769 -9.0737 -9.0482 -9.0472 -3.8207 -3.7916 -2.2643 -2.2595 -2.2293 -2.0310 -1.9393 -1.9111 -1.8947 -1.8884 -1.6749 -1.5311 0.4068 0.5305 2.4534 2.6889 3.8836 3.9033 6.0586 6.0647 9.0672 9.0768 9.1493 9.3391 10.4387 10.4450 k = 0.2624 0.4545 0.4319 ( 3202 PWs) bands (ev): -25.6153 -25.6153 -9.3272 -9.3249 -9.0762 -9.0732 -9.0479 -9.0471 -3.8353 -3.8079 -2.2645 -2.2613 -2.2271 -2.0387 -1.9412 -1.9117 -1.8945 -1.8885 -1.6812 -1.5462 0.4560 0.5771 2.5060 2.7393 3.8372 3.8579 6.0953 6.1013 9.0431 9.1471 9.1473 9.2377 10.3675 10.3720 k = 0.2553 0.4422 0.4319 ( 3210 PWs) bands (ev): -25.6154 -25.6154 -9.3267 -9.3246 -9.0755 -9.0727 -9.0477 -9.0469 -3.8516 -3.8258 -2.2648 -2.2632 -2.2249 -2.0471 -1.9433 -1.9125 -1.8943 -1.8887 -1.6876 -1.5619 0.5113 0.6298 2.5620 2.7935 3.7869 3.8088 6.1372 6.1433 8.9509 9.1375 9.2193 9.2224 10.2925 10.2956 k = 0.2482 0.4299 0.4319 ( 3214 PWs) bands (ev): -25.6155 -25.6155 -9.3262 -9.3242 -9.0747 -9.0721 -9.0474 -9.0468 -3.8693 -3.8453 -2.2653 -2.2652 -2.2226 -2.0559 -1.9456 -1.9135 -1.8941 -1.8890 -1.6941 -1.5780 0.5726 0.6886 2.6212 2.8511 3.7332 3.7567 6.1844 6.1904 8.8582 9.0402 9.2969 9.3007 10.2150 10.2172 k = 0.2411 0.4177 0.4319 ( 3214 PWs) bands (ev): -25.6156 -25.6156 -9.3256 -9.3237 -9.0739 -9.0715 -9.0472 -9.0467 -3.8885 -3.8663 -2.2674 -2.2657 -2.2204 -2.0650 -1.9480 -1.9148 -1.8939 -1.8892 -1.7004 -1.5942 0.6399 0.7534 2.6830 2.9119 3.6767 3.7021 6.2366 6.2426 8.7669 8.9448 9.3780 9.3822 10.1361 10.1377 k = 0.2340 0.4054 0.4319 ( 3210 PWs) bands (ev): -25.6157 -25.6157 -9.3250 -9.3232 -9.0729 -9.0708 -9.0469 -9.0465 -3.9091 -3.8886 -2.2697 -2.2663 -2.2181 -2.0743 -1.9505 -1.9163 -1.8936 -1.8895 -1.7065 -1.6103 0.7130 0.8239 2.7469 2.9756 3.6179 3.6459 6.2935 6.2995 8.6774 8.8515 9.4616 9.4662 10.0566 10.0580 k = 0.2270 0.3931 0.4319 ( 3216 PWs) bands (ev): -25.6158 -25.6158 -9.3243 -9.3226 -9.0720 -9.0700 -9.0466 -9.0463 -3.9309 -3.9121 -2.2721 -2.2671 -2.2159 -2.0837 -1.9531 -1.9183 -1.8933 -1.8898 -1.7123 -1.6260 0.7916 0.9002 2.8123 3.0417 3.5574 3.5890 6.3549 6.3611 8.5897 8.7604 9.5469 9.5519 9.9772 9.9785 k = 0.2199 0.3808 0.4319 ( 3216 PWs) bands (ev): -25.6160 -25.6160 -9.3236 -9.3220 -9.0710 -9.0693 -9.0463 -9.0462 -3.9539 -3.9368 -2.2745 -2.2681 -2.2137 -2.0931 -1.9559 -1.9206 -1.8930 -1.8901 -1.7179 -1.6411 0.8757 0.9819 2.8782 3.1098 3.4962 3.5327 6.4206 6.4269 8.5040 8.6714 9.6330 9.6387 9.8986 9.8999 k = 0.2128 0.3685 0.4319 ( 3208 PWs) bands (ev): -25.6161 -25.6161 -9.3228 -9.3213 -9.0699 -9.0684 -9.0459 -9.0459 -3.9779 -3.9624 -2.2770 -2.2693 -2.2115 -2.1022 -1.9587 -1.9233 -1.8926 -1.8903 -1.7230 -1.6555 0.9650 1.0689 2.9428 3.1785 3.4357 3.4789 6.4904 6.4969 8.4203 8.5845 9.7176 9.7255 9.8225 9.8225 k = 0.2057 0.3562 0.4319 ( 3212 PWs) bands (ev): -25.6163 -25.6163 -9.3220 -9.3206 -9.0688 -9.0676 -9.0457 -9.0455 -4.0028 -3.9888 -2.2796 -2.2707 -2.2094 -2.1111 -1.9616 -1.9264 -1.8923 -1.8905 -1.7279 -1.6691 1.0593 1.1611 3.0027 3.2421 3.3817 3.4313 6.5640 6.5707 8.3385 8.4996 9.7369 9.7455 9.8123 9.8124 k = 0.1986 0.3440 0.4319 ( 3208 PWs) bands (ev): -25.6164 -25.6164 -9.3212 -9.3199 -9.0678 -9.0668 -9.0453 -9.0450 -4.0284 -4.0159 -2.2822 -2.2723 -2.2072 -2.1194 -1.9646 -1.9300 -1.8919 -1.8906 -1.7324 -1.6817 1.1585 1.2582 3.0512 3.2641 3.3711 3.3967 6.6412 6.6482 8.2588 8.4167 9.6649 9.6713 9.8930 9.8963 k = 0.1915 0.3317 0.4319 ( 3204 PWs) bands (ev): -25.6166 -25.6166 -9.3203 -9.3192 -9.0667 -9.0660 -9.0449 -9.0445 -4.0546 -4.0434 -2.2849 -2.2742 -2.2051 -2.1273 -1.9677 -1.9339 -1.8914 -1.8906 -1.7365 -1.6932 1.2623 1.3600 3.0763 3.2197 3.3873 3.4288 6.7218 6.7293 8.1809 8.3358 9.5918 9.5987 9.9734 9.9774 k = 0.1844 0.3194 0.4319 ( 3196 PWs) bands (ev): -25.6167 -25.6167 -9.3195 -9.3184 -9.0657 -9.0652 -9.0444 -9.0439 -4.0813 -4.0713 -2.2876 -2.2764 -2.2030 -2.1344 -1.9709 -1.9382 -1.8909 -1.8905 -1.7404 -1.7038 1.3706 1.4664 3.0698 3.1606 3.4114 3.5030 6.8055 6.8136 8.1050 8.2566 9.5203 9.5281 10.0496 10.0538 k = 0.1773 0.3071 0.4319 ( 3200 PWs) bands (ev): -25.6169 -25.6169 -9.3186 -9.3177 -9.0648 -9.0645 -9.0438 -9.0432 -4.1082 -4.0994 -2.2903 -2.2788 -2.2009 -2.1409 -1.9741 -1.9429 -1.8905 -1.8904 -1.7439 -1.7133 1.4832 1.5772 3.0382 3.0994 3.4625 3.5814 6.8922 6.9011 8.0309 8.1790 9.4507 9.4596 10.1197 10.1240 k = 0.1702 0.2948 0.4319 ( 3204 PWs) bands (ev): -25.6171 -25.6171 -9.3178 -9.3169 -9.0640 -9.0638 -9.0431 -9.0424 -4.1352 -4.1276 -2.2930 -2.2815 -2.1989 -2.1467 -1.9773 -1.9478 -1.8902 -1.8899 -1.7472 -1.7219 1.5998 1.6922 2.9933 3.0383 3.5289 3.6618 6.9816 6.9915 7.9587 8.1030 9.3833 9.3934 10.1819 10.1861 k = 0.1631 0.2825 0.4319 ( 3204 PWs) bands (ev): -25.6172 -25.6172 -9.3169 -9.3161 -9.0632 -9.0631 -9.0422 -9.0415 -4.1623 -4.1556 -2.2957 -2.2844 -2.1969 -2.1518 -1.9805 -1.9530 -1.8899 -1.8894 -1.7502 -1.7294 1.7203 1.8112 2.9426 2.9782 3.6033 3.7433 7.0733 7.0848 7.8883 8.0282 9.3182 9.3295 10.2346 10.2385 k = 0.1560 0.2702 0.4319 ( 3212 PWs) bands (ev): -25.6174 -25.6174 -9.3161 -9.3154 -9.0626 -9.0626 -9.0412 -9.0405 -4.1892 -4.1834 -2.2983 -2.2875 -2.1949 -2.1561 -1.9838 -1.9584 -1.8895 -1.8889 -1.7530 -1.7361 1.8442 1.9339 2.8897 2.9197 3.6819 3.8256 7.1668 7.1807 7.8200 7.9545 9.2556 9.2682 10.2762 10.2796 k = 0.1489 0.2580 0.4319 ( 3212 PWs) bands (ev): -25.6176 -25.6176 -9.3153 -9.3147 -9.0621 -9.0620 -9.0401 -9.0394 -4.2158 -4.2108 -2.3010 -2.2908 -2.1929 -2.1598 -1.9871 -1.9639 -1.8891 -1.8883 -1.7556 -1.7420 1.9712 2.0600 2.8366 2.8633 3.7631 3.9081 7.2610 7.2791 7.7545 7.8816 9.1955 9.2094 10.3059 10.3085 k = 0.1418 0.2457 0.4319 ( 3208 PWs) bands (ev): -25.6178 -25.6178 -9.3145 -9.3140 -9.0617 -9.0615 -9.0389 -9.0382 -4.2420 -4.2377 -2.3035 -2.2941 -2.1910 -2.1628 -1.9904 -1.9694 -1.8886 -1.8877 -1.7579 -1.7471 2.1005 2.1890 2.7846 2.8098 3.8456 3.9906 7.3530 7.3796 7.6942 7.8094 9.1380 9.1531 10.3233 10.3247 k = 0.1348 0.2334 0.4319 ( 3206 PWs) bands (ev): -25.6180 -25.6180 -9.3138 -9.3133 -9.0613 -9.0611 -9.0375 -9.0369 -4.2676 -4.2640 -2.3060 -2.2974 -2.1891 -2.1653 -1.9936 -1.9749 -1.8880 -1.8870 -1.7601 -1.7516 2.2306 2.3197 2.7354 2.7608 3.9287 4.0727 7.4324 7.4815 7.6492 7.7381 9.0832 9.0996 10.3284 10.3289 k = 0.1277 0.2211 0.4319 ( 3210 PWs) bands (ev): -25.6181 -25.6181 -9.3131 -9.3127 -9.0610 -9.0608 -9.0361 -9.0355 -4.2925 -4.2895 -2.3085 -2.3008 -2.1872 -2.1672 -1.9969 -1.9804 -1.8874 -1.8864 -1.7621 -1.7555 2.3572 2.4478 2.6936 2.7207 4.0119 4.1540 7.4620 7.5792 7.6558 7.6726 9.0312 9.0487 10.3195 10.3241 k = 0.1206 0.2088 0.4319 ( 3210 PWs) bands (ev): -25.6183 -25.6183 -9.3124 -9.3121 -9.0608 -9.0606 -9.0346 -9.0341 -4.3167 -4.3142 -2.3109 -2.3041 -2.1853 -2.1687 -2.0001 -1.9857 -1.8867 -1.8858 -1.7639 -1.7589 2.4648 2.5462 2.6865 2.7048 4.0947 4.2342 7.4272 7.5782 7.7066 7.7283 8.9821 9.0006 10.2907 10.3102 k = 0.1135 0.1965 0.4319 ( 3210 PWs) bands (ev): -25.6185 -25.6185 -9.3118 -9.3115 -9.0606 -9.0604 -9.0331 -9.0326 -4.3400 -4.3380 -2.3132 -2.3073 -2.1835 -2.1698 -2.0032 -1.9908 -1.8860 -1.8851 -1.7656 -1.7618 2.5122 2.5503 2.7545 2.7784 4.1767 4.3130 7.3680 7.5065 7.8114 7.8257 8.9359 8.9552 10.1774 10.2651 k = 0.1064 0.1843 0.4319 ( 3222 PWs) bands (ev): -25.6187 -25.6187 -9.3113 -9.3110 -9.0605 -9.0603 -9.0315 -9.0311 -4.3624 -4.3607 -2.3155 -2.3105 -2.1818 -2.1705 -2.0063 -1.9958 -1.8853 -1.8845 -1.7672 -1.7643 2.5000 2.5160 2.8689 2.9138 4.2574 4.3898 7.3003 7.4287 7.9213 7.9312 8.8926 8.9126 10.0052 10.0821 k = 0.0993 0.1720 0.4319 ( 3226 PWs) bands (ev): -25.6188 -25.6188 -9.3108 -9.3106 -9.0604 -9.0602 -9.0300 -9.0296 -4.3836 -4.3823 -2.3176 -2.3134 -2.1801 -2.1710 -2.0093 -2.0005 -1.8846 -1.8839 -1.7686 -1.7665 2.4688 2.4769 3.0073 3.0588 4.3364 4.4644 7.2276 7.3467 8.0334 8.0406 8.8525 8.8729 9.8307 9.9009 k = 0.0922 0.1597 0.4319 ( 3230 PWs) bands (ev): -25.6190 -25.6190 -9.3103 -9.3101 -9.0603 -9.0602 -9.0284 -9.0281 -4.4038 -4.4027 -2.3197 -2.3162 -2.1785 -2.1712 -2.0121 -2.0050 -1.8839 -1.8832 -1.7699 -1.7684 2.4337 2.4382 3.1547 3.2080 4.4135 4.5363 7.1502 7.2602 8.1469 8.1521 8.8156 8.8359 9.6624 9.7272 k = 0.0851 0.1474 0.4319 ( 3232 PWs) bands (ev): -25.6191 -25.6191 -9.3099 -9.3098 -9.0603 -9.0602 -9.0269 -9.0267 -4.4227 -4.4218 -2.3216 -2.3188 -2.1769 -2.1712 -2.0149 -2.0091 -1.8832 -1.8826 -1.7711 -1.7700 2.3986 2.4013 3.3068 3.3600 4.4882 4.6052 7.0679 7.1684 8.2613 8.2648 8.7820 8.8016 9.5033 9.5625 k = 0.0780 0.1351 0.4319 ( 3224 PWs) bands (ev): -25.6193 -25.6193 -9.3095 -9.3094 -9.0602 -9.0601 -9.0254 -9.0252 -4.4403 -4.4397 -2.3234 -2.3212 -2.1754 -2.1710 -2.0175 -2.0130 -1.8825 -1.8820 -1.7722 -1.7714 2.3649 2.3666 3.4618 3.5139 4.5602 4.6706 6.9800 7.0706 8.3761 8.3778 8.7523 8.7702 9.3554 9.4084 k = 0.0709 0.1228 0.4319 ( 3224 PWs) bands (ev): -25.6194 -25.6194 -9.3092 -9.3091 -9.0602 -9.0601 -9.0240 -9.0238 -4.4566 -4.4561 -2.3250 -2.3234 -2.1741 -2.1707 -2.0200 -2.0165 -1.8818 -1.8814 -1.7731 -1.7726 2.3335 2.3345 3.6187 3.6690 4.6292 4.7322 6.8860 6.9660 8.4891 8.4905 8.7275 8.7415 9.2201 9.2661 k = 0.0638 0.1106 0.4319 ( 3224 PWs) bands (ev): -25.6195 -25.6195 -9.3089 -9.3088 -9.0602 -9.0601 -9.0227 -9.0226 -4.4715 -4.4711 -2.3266 -2.3254 -2.1728 -2.1703 -2.0223 -2.0198 -1.8812 -1.8809 -1.7740 -1.7736 2.3045 2.3051 3.7767 3.8245 4.6951 4.7898 6.7853 6.8545 8.5914 8.6032 8.7146 8.7158 9.0991 9.1367 k = 0.0567 0.0983 0.4319 ( 3216 PWs) bands (ev): -25.6196 -25.6196 -9.3086 -9.3086 -9.0602 -9.0601 -9.0214 -9.0213 -4.4849 -4.4847 -2.3280 -2.3271 -2.1716 -2.1699 -2.0245 -2.0226 -1.8806 -1.8804 -1.7747 -1.7745 2.2782 2.2786 3.9347 3.9794 4.7577 4.8433 6.6779 6.7359 8.6432 8.6877 8.7165 8.7538 8.9952 9.0211 k = 0.0496 0.0860 0.4319 ( 3208 PWs) bands (ev): -25.6197 -25.6197 -9.3084 -9.3084 -9.0602 -9.0601 -9.0203 -9.0202 -4.4969 -4.4967 -2.3292 -2.3286 -2.1705 -2.1694 -2.0264 -2.0252 -1.8800 -1.8799 -1.7753 -1.7752 2.2547 2.2550 4.0913 4.1322 4.8175 4.8929 6.5640 6.6109 8.6392 8.6696 8.8011 8.8493 8.9200 8.9243 k = 0.0426 0.0737 0.4319 ( 3212 PWs) bands (ev): -25.6198 -25.6198 -9.3082 -9.3082 -9.0602 -9.0602 -9.0193 -9.0193 -4.5073 -4.5072 -2.3303 -2.3300 -2.1696 -2.1689 -2.0282 -2.0274 -1.8796 -1.8795 -1.7759 -1.7758 2.2343 2.2344 4.2447 4.2807 4.8750 4.9389 6.4444 6.4806 8.6268 8.6510 8.7886 8.8329 8.9528 8.9638 k = 0.0355 0.0614 0.4319 ( 3208 PWs) bands (ev): -25.6198 -25.6198 -9.3081 -9.3081 -9.0602 -9.0602 -9.0184 -9.0184 -4.5162 -4.5162 -2.3313 -2.3311 -2.1688 -2.1684 -2.0297 -2.0292 -1.8792 -1.8791 -1.7763 -1.7763 2.2168 2.2169 4.3916 4.4215 4.9319 4.9829 6.3206 6.3469 8.6146 8.6341 8.7330 8.7610 9.0520 9.0549 k = 0.0284 0.0491 0.4319 ( 3212 PWs) bands (ev): -25.6199 -25.6199 -9.3080 -9.3080 -9.0602 -9.0602 -9.0177 -9.0177 -4.5235 -4.5235 -2.3321 -2.3320 -2.1682 -2.1680 -2.0310 -2.0308 -1.8788 -1.8788 -1.7768 -1.7767 2.2025 2.2025 4.5268 4.5489 4.9907 5.0273 6.1953 6.2126 8.6038 8.6184 8.6850 8.7036 9.1429 9.1440 k = 0.0213 0.0369 0.4319 ( 3214 PWs) bands (ev): -25.6199 -25.6199 -9.3079 -9.3079 -9.0602 -9.0602 -9.0172 -9.0172 -4.5292 -4.5292 -2.3327 -2.3327 -2.1677 -2.1676 -2.0320 -2.0319 -1.8786 -1.8786 -1.7771 -1.7770 2.1913 2.1913 4.6424 4.6553 5.0544 5.0758 6.0731 6.0827 8.5940 8.6030 8.6505 8.6610 9.2213 9.2217 k = 0.0142 0.0246 0.4319 ( 3222 PWs) bands (ev): -25.6200 -25.6200 -9.3078 -9.3078 -9.0602 -9.0602 -9.0168 -9.0168 -4.5333 -4.5333 -2.3332 -2.3332 -2.1674 -2.1674 -2.0328 -2.0328 -1.8784 -1.8784 -1.7773 -1.7773 2.1832 2.1832 4.7283 4.7332 5.1220 5.1303 5.9620 5.9659 8.5847 8.5880 8.6297 8.6335 9.2823 9.2824 k = 0.0071 0.0123 0.4319 ( 3222 PWs) bands (ev): -25.6200 -25.6200 -9.3078 -9.3078 -9.0603 -9.0603 -9.0165 -9.0165 -4.5358 -4.5358 -2.3335 -2.3335 -2.1672 -2.1672 -2.0332 -2.0332 -1.8783 -1.8783 -1.7774 -1.7774 2.1784 2.1784 4.7787 4.7794 5.1805 5.1818 5.8777 5.8784 8.5766 8.5771 8.6193 8.6198 9.3212 9.3212 k = 0.0000 0.0000 0.4319 ( 3226 PWs) bands (ev): -25.6200 -25.6200 -9.3078 -9.3078 -9.0603 -9.0603 -9.0164 -9.0164 -4.5366 -4.5366 -2.3336 -2.3336 -2.1672 -2.1672 -2.0334 -2.0334 -1.8783 -1.8783 -1.7774 -1.7774 2.1768 2.1768 4.7946 4.7946 5.2049 5.2049 5.8445 5.8445 8.5732 8.5732 8.6160 8.6160 9.3346 9.3346 k = 0.5000 0.2887 0.4319 ( 3216 PWs) bands (ev): -25.6155 -25.6155 -9.3274 -9.3274 -9.0792 -9.0792 -9.0390 -9.0390 -3.8518 -3.8518 -2.2539 -2.2539 -2.1526 -2.1526 -1.9180 -1.9180 -1.8830 -1.8830 -1.6239 -1.6239 0.3286 0.3286 3.4732 3.4732 3.9013 3.9013 5.7885 5.7885 6.8781 6.8781 10.4104 10.4104 11.3487 11.3487 k = 0.5000 0.2887 0.4175 ( 3210 PWs) bands (ev): -25.6154 -25.6154 -9.3275 -9.3274 -9.0792 -9.0791 -9.0390 -9.0389 -3.8518 -3.8517 -2.2539 -2.2538 -2.1527 -2.1526 -1.9181 -1.9178 -1.8830 -1.8829 -1.6241 -1.6238 0.3276 0.3283 3.4734 3.4738 3.9023 3.9029 5.7910 5.7919 6.8759 6.8763 10.4141 10.4158 11.3441 11.3443 k = 0.5000 0.2887 0.4031 ( 3204 PWs) bands (ev): -25.6154 -25.6154 -9.3275 -9.3273 -9.0793 -9.0790 -9.0389 -9.0389 -3.8519 -3.8517 -2.2540 -2.2537 -2.1527 -2.1526 -1.9183 -1.9176 -1.8830 -1.8829 -1.6243 -1.6238 0.3255 0.3269 3.4742 3.4750 3.9061 3.9073 5.7993 5.8011 6.8698 6.8706 10.4270 10.4304 11.3309 11.3312 k = 0.5000 0.2887 0.3887 ( 3208 PWs) bands (ev): -25.6155 -25.6155 -9.3276 -9.3273 -9.0794 -9.0790 -9.0387 -9.0387 -3.8520 -3.8517 -2.2540 -2.2537 -2.1527 -2.1526 -1.9184 -1.9174 -1.8830 -1.8829 -1.6246 -1.6239 0.3221 0.3242 3.4758 3.4768 3.9125 3.9143 5.8135 5.8162 6.8599 6.8611 10.4489 10.4539 11.3096 11.3105 k = 0.5000 0.2887 0.3743 ( 3216 PWs) bands (ev): -25.6155 -25.6155 -9.3276 -9.3272 -9.0795 -9.0790 -9.0386 -9.0386 -3.8522 -3.8518 -2.2541 -2.2536 -2.1528 -2.1526 -1.9186 -1.9172 -1.8831 -1.8829 -1.6250 -1.6241 0.3176 0.3204 3.4780 3.4793 3.9216 3.9240 5.8335 5.8371 6.8465 6.8480 10.4793 10.4855 11.2804 11.2832 k = 0.5000 0.2887 0.3599 ( 3216 PWs) bands (ev): -25.6155 -25.6155 -9.3277 -9.3272 -9.0796 -9.0790 -9.0384 -9.0383 -3.8524 -3.8519 -2.2541 -2.2536 -2.1529 -2.1527 -1.9187 -1.9170 -1.8831 -1.8829 -1.6255 -1.6243 0.3121 0.3154 3.4808 3.4824 3.9334 3.9363 5.8591 5.8637 6.8298 6.8317 10.5175 10.5246 11.2359 11.2503 k = 0.5000 0.2887 0.3455 ( 3218 PWs) bands (ev): -25.6155 -25.6155 -9.3278 -9.3271 -9.0797 -9.0790 -9.0381 -9.0381 -3.8526 -3.8520 -2.2541 -2.2535 -2.1530 -2.1527 -1.9188 -1.9168 -1.8831 -1.8829 -1.6260 -1.6246 0.3056 0.3095 3.4841 3.4860 3.9477 3.9512 5.8903 5.8959 6.8104 6.8124 10.5624 10.5695 11.1425 11.1807 k = 0.5000 0.2887 0.3311 ( 3222 PWs) bands (ev): -25.6155 -25.6155 -9.3278 -9.3271 -9.0798 -9.0791 -9.0378 -9.0378 -3.8528 -3.8521 -2.2542 -2.2534 -2.1531 -2.1528 -1.9188 -1.9166 -1.8832 -1.8829 -1.6266 -1.6250 0.2981 0.3025 3.4880 3.4900 3.9645 3.9685 5.9269 5.9336 6.7885 6.7906 10.6115 10.6170 11.0319 11.0659 k = 0.5000 0.2887 0.3167 ( 3220 PWs) bands (ev): -25.6155 -25.6155 -9.3279 -9.3271 -9.0799 -9.0791 -9.0374 -9.0374 -3.8531 -3.8523 -2.2542 -2.2534 -2.1532 -2.1529 -1.9188 -1.9164 -1.8832 -1.8829 -1.6273 -1.6255 0.2899 0.2948 3.4923 3.4944 3.9838 3.9882 5.9687 5.9766 6.7647 6.7668 10.6572 10.6584 10.9281 10.9538 k = 0.5000 0.2887 0.3023 ( 3224 PWs) bands (ev): -25.6155 -25.6155 -9.3279 -9.3271 -9.0800 -9.0792 -9.0370 -9.0370 -3.8533 -3.8525 -2.2542 -2.2533 -2.1534 -2.1530 -1.9188 -1.9161 -1.8833 -1.8829 -1.6280 -1.6261 0.2810 0.2862 3.4969 3.4991 4.0053 4.0102 6.0156 6.0247 6.7395 6.7415 10.6546 10.6759 10.8678 10.8723 k = 0.5000 0.2887 0.2879 ( 3224 PWs) bands (ev): -25.6156 -25.6156 -9.3280 -9.3271 -9.0802 -9.0793 -9.0365 -9.0365 -3.8536 -3.8527 -2.2542 -2.2532 -2.1535 -2.1531 -1.9188 -1.9159 -1.8833 -1.8829 -1.6288 -1.6267 0.2715 0.2770 3.5018 3.5040 4.0290 4.0342 6.0672 6.0776 6.7135 6.7152 10.5753 10.6111 10.8736 10.8839 k = 0.5000 0.2887 0.2735 ( 3224 PWs) bands (ev): -25.6156 -25.6156 -9.3280 -9.3271 -9.0803 -9.0794 -9.0361 -9.0360 -3.8539 -3.8530 -2.2541 -2.2531 -2.1537 -2.1532 -1.9188 -1.9157 -1.8833 -1.8829 -1.6296 -1.6273 0.2615 0.2673 3.5070 3.5092 4.0547 4.0602 6.1230 6.1349 6.6874 6.6886 10.4606 10.4975 10.9214 10.9317 k = 0.5000 0.2887 0.2591 ( 3228 PWs) bands (ev): -25.6156 -25.6156 -9.3281 -9.3271 -9.0804 -9.0795 -9.0355 -9.0355 -3.8542 -3.8532 -2.2541 -2.2531 -2.1538 -2.1533 -1.9188 -1.9156 -1.8834 -1.8829 -1.6304 -1.6280 0.2512 0.2572 3.5123 3.5144 4.0823 4.0880 6.1824 6.1960 6.6619 6.6625 10.3365 10.3720 10.9708 10.9709 k = 0.5000 0.2887 0.2447 ( 3232 PWs) bands (ev): -25.6156 -25.6156 -9.3282 -9.3271 -9.0806 -9.0797 -9.0350 -9.0349 -3.8545 -3.8535 -2.2541 -2.2530 -2.1540 -2.1535 -1.9187 -1.9154 -1.8834 -1.8830 -1.6312 -1.6288 0.2407 0.2468 3.5177 3.5198 4.1114 4.1173 6.2443 6.2598 6.6382 6.6386 10.2102 10.2438 10.9331 10.9350 k = 0.5000 0.2887 0.2303 ( 3234 PWs) bands (ev): -25.6157 -25.6157 -9.3282 -9.3272 -9.0808 -9.0798 -9.0344 -9.0343 -3.8548 -3.8538 -2.2541 -2.2530 -2.1541 -2.1536 -1.9186 -1.9152 -1.8835 -1.8830 -1.6321 -1.6296 0.2301 0.2362 3.5232 3.5251 4.1419 4.1478 6.3063 6.3240 6.6180 6.6197 10.0843 10.1158 10.8945 10.8970 k = 0.5000 0.2887 0.2160 ( 3234 PWs) bands (ev): -25.6157 -25.6157 -9.3283 -9.3272 -9.0809 -9.0800 -9.0339 -9.0337 -3.8551 -3.8541 -2.2540 -2.2529 -2.1543 -2.1537 -1.9185 -1.9151 -1.8835 -1.8830 -1.6329 -1.6304 0.2195 0.2256 3.5286 3.5304 4.1735 4.1794 6.3634 6.3831 6.6075 6.6103 9.9601 9.9895 10.8557 10.8603 k = 0.5000 0.2887 0.2016 ( 3238 PWs) bands (ev): -25.6157 -25.6157 -9.3283 -9.3273 -9.0811 -9.0802 -9.0333 -9.0331 -3.8554 -3.8544 -2.2540 -2.2529 -2.1544 -2.1539 -1.9183 -1.9150 -1.8835 -1.8830 -1.6338 -1.6312 0.2091 0.2150 3.5340 3.5357 4.2058 4.2116 6.4056 6.4254 6.6184 6.6205 9.8387 9.8660 10.7785 10.8154 k = 0.5000 0.2887 0.1872 ( 3230 PWs) bands (ev): -25.6157 -25.6157 -9.3283 -9.3273 -9.0812 -9.0803 -9.0326 -9.0325 -3.8557 -3.8547 -2.2539 -2.2528 -2.1546 -2.1540 -1.9181 -1.9148 -1.8835 -1.8830 -1.6346 -1.6321 0.1988 0.2047 3.5392 3.5408 4.2386 4.2442 6.4236 6.4400 6.6595 6.6616 9.7208 9.7458 10.6555 10.6959 k = 0.5000 0.2887 0.1728 ( 3230 PWs) bands (ev): -25.6157 -25.6157 -9.3284 -9.3274 -9.0814 -9.0805 -9.0321 -9.0319 -3.8560 -3.8551 -2.2539 -2.2528 -2.1547 -2.1542 -1.9180 -1.9147 -1.8835 -1.8830 -1.6354 -1.6329 0.1890 0.1946 3.5443 3.5457 4.2714 4.2769 6.4214 6.4340 6.7230 6.7296 9.6069 9.6295 10.5242 10.5667 k = 0.5000 0.2887 0.1584 ( 3234 PWs) bands (ev): -25.6157 -25.6157 -9.3284 -9.3275 -9.0815 -9.0807 -9.0315 -9.0313 -3.8563 -3.8554 -2.2538 -2.2528 -2.1548 -2.1543 -1.9178 -1.9147 -1.8835 -1.8830 -1.6361 -1.6337 0.1796 0.1849 3.5491 3.5505 4.3040 4.3091 6.4094 6.4193 6.8005 6.8105 9.4976 9.5177 10.3906 10.4336 k = 0.5000 0.2887 0.1440 ( 3224 PWs) bands (ev): -25.6157 -25.6157 -9.3284 -9.3275 -9.0816 -9.0809 -9.0309 -9.0307 -3.8566 -3.8557 -2.2537 -2.2527 -2.1549 -2.1544 -1.9176 -1.9146 -1.8835 -1.8830 -1.6368 -1.6345 0.1707 0.1757 3.5537 3.5549 4.3358 4.3406 6.3937 6.4017 6.8856 6.8978 9.3932 9.4108 10.2579 10.3001 k = 0.5000 0.2887 0.1296 ( 3224 PWs) bands (ev): -25.6158 -25.6158 -9.3285 -9.3276 -9.0818 -9.0811 -9.0304 -9.0302 -3.8568 -3.8560 -2.2537 -2.2527 -2.1550 -2.1545 -1.9174 -1.9146 -1.8835 -1.8830 -1.6375 -1.6353 0.1624 0.1671 3.5580 3.5591 4.3665 4.3710 6.3771 6.3838 6.9748 6.9887 9.2941 9.3091 10.1283 10.1687 k = 0.5000 0.2887 0.1152 ( 3236 PWs) bands (ev): -25.6158 -25.6158 -9.3285 -9.3277 -9.0819 -9.0813 -9.0299 -9.0297 -3.8570 -3.8563 -2.2536 -2.2527 -2.1551 -2.1547 -1.9172 -1.9147 -1.8835 -1.8831 -1.6381 -1.6361 0.1549 0.1591 3.5620 3.5629 4.3956 4.3996 6.3608 6.3665 7.0662 7.0813 9.2006 9.2128 10.0039 10.0418 k = 0.5000 0.2887 0.1008 ( 3238 PWs) bands (ev): -25.6158 -25.6158 -9.3285 -9.3278 -9.0820 -9.0814 -9.0294 -9.0293 -3.8573 -3.8566 -2.2535 -2.2527 -2.1552 -2.1548 -1.9170 -1.9147 -1.8834 -1.8831 -1.6386 -1.6368 0.1481 0.1519 3.5655 3.5664 4.4226 4.4262 6.3457 6.3504 7.1580 7.1738 9.1129 9.1222 9.8869 9.9215 k = 0.5000 0.2887 0.0864 ( 3238 PWs) bands (ev): -25.6158 -25.6158 -9.3285 -9.3279 -9.0821 -9.0816 -9.0290 -9.0288 -3.8574 -3.8568 -2.2535 -2.2528 -2.1553 -2.1549 -1.9167 -1.9147 -1.8834 -1.8831 -1.6390 -1.6374 0.1421 0.1454 3.5687 3.5694 4.4472 4.4504 6.3322 6.3361 7.2485 7.2645 9.0313 9.0377 9.7795 9.8101 k = 0.5000 0.2887 0.0720 ( 3228 PWs) bands (ev): -25.6158 -25.6158 -9.3285 -9.3280 -9.0821 -9.0817 -9.0286 -9.0285 -3.8576 -3.8570 -2.2534 -2.2528 -2.1553 -2.1550 -1.9165 -1.9148 -1.8834 -1.8831 -1.6394 -1.6380 0.1370 0.1398 3.5715 3.5720 4.4689 4.4716 6.3204 6.3236 7.3355 7.3511 8.9563 8.9599 9.6838 9.7100 k = 0.5000 0.2887 0.0576 ( 3228 PWs) bands (ev): -25.6158 -25.6158 -9.3285 -9.3281 -9.0822 -9.0819 -9.0283 -9.0282 -3.8577 -3.8572 -2.2533 -2.2528 -2.1554 -2.1551 -1.9163 -1.9149 -1.8833 -1.8831 -1.6396 -1.6385 0.1328 0.1351 3.5737 3.5742 4.4873 4.4895 6.3107 6.3132 7.4164 7.4308 8.8888 8.8900 9.6022 9.6235 k = 0.5000 0.2887 0.0432 ( 3236 PWs) bands (ev): -25.6158 -25.6158 -9.3285 -9.3282 -9.0822 -9.0820 -9.0280 -9.0279 -3.8577 -3.8574 -2.2532 -2.2529 -2.1554 -2.1552 -1.9161 -1.9150 -1.8833 -1.8832 -1.6398 -1.6390 0.1296 0.1313 3.5756 3.5759 4.5021 4.5037 6.3030 6.3049 7.4875 7.4998 8.8301 8.8306 9.5368 9.5529 k = 0.5000 0.2887 0.0288 ( 3236 PWs) bands (ev): -25.6159 -25.6159 -9.3284 -9.3282 -9.0822 -9.0821 -9.0278 -9.0278 -3.8578 -3.8576 -2.2531 -2.2529 -2.1554 -2.1553 -1.9159 -1.9152 -1.8833 -1.8832 -1.6399 -1.6394 0.1274 0.1285 3.5769 3.5771 4.5130 4.5140 6.2976 6.2989 7.5445 7.5536 8.7833 8.7845 9.4895 9.5003 k = 0.5000 0.2887 0.0144 ( 3232 PWs) bands (ev): -25.6158 -25.6158 -9.3284 -9.3283 -9.0822 -9.0821 -9.0277 -9.0277 -3.8578 -3.8577 -2.2531 -2.2529 -2.1554 -2.1553 -1.9157 -1.9153 -1.8832 -1.8832 -1.6399 -1.6396 0.1262 0.1267 3.5777 3.5778 4.5197 4.5202 6.2945 6.2951 7.5826 7.5875 8.7533 8.7543 9.4617 9.4670 k = 0.5000 0.2887-0.0000 ( 3230 PWs) bands (ev): -25.6158 -25.6158 -9.3284 -9.3284 -9.0822 -9.0822 -9.0277 -9.0277 -3.8577 -3.8577 -2.2530 -2.2530 -2.1553 -2.1553 -1.9155 -1.9155 -1.8832 -1.8832 -1.6398 -1.6398 0.1260 0.1260 3.5780 3.5780 4.5221 4.5221 6.2936 6.2936 7.5975 7.5975 8.7433 8.7433 9.4541 9.4541 k = 0.3333 0.5774-0.0000 ( 3249 PWs) bands (ev): -25.6153 -25.6153 -9.3316 -9.3260 -9.0898 -9.0816 -9.0369 -9.0349 -3.7638 -3.7244 -2.2675 -2.2505 -2.2424 -1.9881 -1.9347 -1.9074 -1.8982 -1.8915 -1.6420 -1.4585 0.1992 0.3312 1.8875 2.1137 4.7513 4.7734 6.9566 6.9631 8.7829 8.9693 8.9725 8.9818 10.7536 10.8282 k = 0.3333 0.5774 0.0144 ( 3243 PWs) bands (ev): -25.6153 -25.6153 -9.3316 -9.3260 -9.0898 -9.0816 -9.0369 -9.0349 -3.7638 -3.7244 -2.2675 -2.2505 -2.2423 -1.9881 -1.9347 -1.9074 -1.8982 -1.8915 -1.6420 -1.4585 0.1992 0.3313 1.8883 2.1145 4.7489 4.7710 6.9516 6.9582 8.7891 8.9751 8.9785 8.9886 10.7535 10.8292 k = 0.3333 0.5774 0.0288 ( 3243 PWs) bands (ev): -25.6153 -25.6153 -9.3316 -9.3260 -9.0897 -9.0816 -9.0370 -9.0350 -3.7638 -3.7244 -2.2675 -2.2505 -2.2423 -1.9882 -1.9347 -1.9074 -1.8981 -1.8915 -1.6420 -1.4586 0.1994 0.3315 1.8906 2.1171 4.7417 4.7637 6.9371 6.9438 8.8074 8.9924 8.9964 9.0086 10.7521 10.8315 k = 0.3333 0.5774 0.0432 ( 3231 PWs) bands (ev): -25.6153 -25.6153 -9.3315 -9.3259 -9.0895 -9.0815 -9.0372 -9.0351 -3.7637 -3.7244 -2.2674 -2.2505 -2.2423 -1.9882 -1.9346 -1.9074 -1.8981 -1.8914 -1.6420 -1.4586 0.1997 0.3319 1.8946 2.1213 4.7300 4.7518 6.9136 6.9205 8.8369 9.0211 9.0260 9.0411 10.7430 10.8300 k = 0.3333 0.5774 0.0576 ( 3231 PWs) bands (ev): -25.6153 -25.6153 -9.3314 -9.3259 -9.0893 -9.0813 -9.0374 -9.0354 -3.7637 -3.7244 -2.2673 -2.2506 -2.2423 -1.9884 -1.9345 -1.9075 -1.8980 -1.8914 -1.6420 -1.4586 0.2001 0.3324 1.9000 2.1271 4.7140 4.7355 6.8822 6.8894 8.8766 9.0609 9.0670 9.0851 10.7053 10.7880 k = 0.3333 0.5774 0.0720 ( 3225 PWs) bands (ev): -25.6152 -25.6152 -9.3314 -9.3259 -9.0891 -9.0812 -9.0377 -9.0357 -3.7636 -3.7244 -2.2672 -2.2506 -2.2422 -1.9885 -1.9345 -1.9076 -1.8979 -1.8913 -1.6421 -1.4586 0.2006 0.3331 1.9070 2.1346 4.6939 4.7152 6.8442 6.8515 8.9249 9.1114 9.1189 9.1391 10.6203 10.6814 k = 0.3333 0.5774 0.0864 ( 3225 PWs) bands (ev): -25.6152 -25.6152 -9.3313 -9.3259 -9.0888 -9.0810 -9.0381 -9.0361 -3.7635 -3.7244 -2.2671 -2.2507 -2.2421 -1.9887 -1.9344 -1.9076 -1.8979 -1.8913 -1.6422 -1.4587 0.2012 0.3339 1.9153 2.1435 4.6703 4.6912 6.8009 6.8082 8.9805 9.1720 9.1813 9.2015 10.5099 10.5600 k = 0.3333 0.5774 0.1008 ( 3222 PWs) bands (ev): -25.6152 -25.6152 -9.3312 -9.3260 -9.0885 -9.0808 -9.0385 -9.0365 -3.7635 -3.7243 -2.2670 -2.2507 -2.2421 -1.9890 -1.9342 -1.9077 -1.8978 -1.8912 -1.6423 -1.4587 0.2019 0.3349 1.9250 2.1539 4.6436 4.6641 6.7535 6.7607 9.0418 9.2422 9.2533 9.2710 10.3920 10.4362 k = 0.3333 0.5774 0.1152 ( 3213 PWs) bands (ev): -25.6152 -25.6152 -9.3311 -9.3259 -9.0881 -9.0806 -9.0390 -9.0370 -3.7634 -3.7243 -2.2668 -2.2507 -2.2420 -1.9892 -1.9341 -1.9078 -1.8977 -1.8911 -1.6423 -1.4588 0.2027 0.3360 1.9360 2.1657 4.6142 4.6343 6.7031 6.7101 9.1075 9.3215 9.3343 9.3458 10.2727 10.3128 k = 0.3333 0.5774 0.1296 ( 3216 PWs) bands (ev): -25.6152 -25.6152 -9.3310 -9.3260 -9.0876 -9.0803 -9.0395 -9.0376 -3.7633 -3.7243 -2.2667 -2.2508 -2.2419 -1.9895 -1.9340 -1.9079 -1.8976 -1.8910 -1.6424 -1.4588 0.2035 0.3372 1.9481 2.1786 4.5826 4.6024 6.6508 6.6574 9.1760 9.4091 9.4236 9.4244 10.1542 10.1910 k = 0.3333 0.5774 0.1440 ( 3216 PWs) bands (ev): -25.6152 -25.6152 -9.3309 -9.3260 -9.0872 -9.0800 -9.0401 -9.0382 -3.7632 -3.7243 -2.2666 -2.2509 -2.2418 -1.9898 -1.9339 -1.9081 -1.8975 -1.8909 -1.6425 -1.4589 0.2045 0.3385 1.9612 2.1928 4.5494 4.5687 6.5975 6.6036 9.2461 9.5044 9.5053 9.5202 10.0378 10.0716 k = 0.3333 0.5774 0.1584 ( 3216 PWs) bands (ev): -25.6151 -25.6151 -9.3307 -9.3260 -9.0867 -9.0797 -9.0407 -9.0388 -3.7631 -3.7243 -2.2664 -2.2510 -2.2417 -1.9901 -1.9337 -1.9082 -1.8974 -1.8909 -1.6427 -1.4590 0.2055 0.3398 1.9753 2.2079 4.5150 4.5340 6.5439 6.5494 9.3163 9.5868 9.6064 9.6236 9.9244 9.9552 k = 0.3333 0.5774 0.1728 ( 3210 PWs) bands (ev): -25.6151 -25.6151 -9.3306 -9.3260 -9.0862 -9.0794 -9.0414 -9.0395 -3.7629 -3.7243 -2.2662 -2.2511 -2.2416 -1.9905 -1.9336 -1.9083 -1.8972 -1.8907 -1.6428 -1.4590 0.2065 0.3413 1.9901 2.2238 4.4799 4.4985 6.4906 6.4953 9.3853 9.6672 9.7129 9.7330 9.8161 9.8424 k = 0.3333 0.5774 0.1872 ( 3210 PWs) bands (ev): -25.6151 -25.6151 -9.3305 -9.3260 -9.0857 -9.0791 -9.0420 -9.0402 -3.7628 -3.7243 -2.2661 -2.2512 -2.2415 -1.9908 -1.9334 -1.9085 -1.8971 -1.8906 -1.6429 -1.4591 0.2076 0.3428 2.0056 2.2405 4.4445 4.4627 6.4382 6.4421 9.4517 9.7032 9.7290 9.7493 9.8331 9.8477 k = 0.3333 0.5774 0.2016 ( 3210 PWs) bands (ev): -25.6151 -25.6151 -9.3303 -9.3260 -9.0852 -9.0788 -9.0427 -9.0409 -3.7627 -3.7242 -2.2659 -2.2513 -2.2414 -1.9912 -1.9333 -1.9086 -1.8970 -1.8905 -1.6430 -1.4592 0.2087 0.3443 2.0215 2.2577 4.4092 4.4271 6.3872 6.3902 9.5144 9.6020 9.6274 9.8194 9.9501 9.9668 k = 0.3333 0.5774 0.2160 ( 3210 PWs) bands (ev): -25.6151 -25.6151 -9.3302 -9.3261 -9.0846 -9.0784 -9.0434 -9.0416 -3.7625 -3.7242 -2.2657 -2.2514 -2.2413 -1.9916 -1.9331 -1.9088 -1.8969 -1.8904 -1.6432 -1.4593 0.2098 0.3459 2.0377 2.2752 4.3744 4.3921 6.3378 6.3399 9.5040 9.5269 9.5722 9.8870 10.0717 10.0892 k = 0.3333 0.5774 0.2303 ( 3225 PWs) bands (ev): -25.6151 -25.6151 -9.3301 -9.3261 -9.0841 -9.0781 -9.0441 -9.0423 -3.7624 -3.7242 -2.2656 -2.2515 -2.2413 -1.9920 -1.9330 -1.9089 -1.8968 -1.8904 -1.6433 -1.4594 0.2110 0.3474 2.0541 2.2929 4.3405 4.3579 6.2905 6.2917 9.4105 9.4312 9.6244 9.9475 10.1951 10.2132 k = 0.3333 0.5774 0.2447 ( 3231 PWs) bands (ev): -25.6151 -25.6151 -9.3300 -9.3261 -9.0836 -9.0778 -9.0447 -9.0430 -3.7623 -3.7242 -2.2654 -2.2517 -2.2412 -1.9924 -1.9329 -1.9091 -1.8967 -1.8903 -1.6435 -1.4595 0.2121 0.3490 2.0704 2.3106 4.3077 4.3249 6.2455 6.2458 9.3219 9.3405 9.6706 9.9999 10.3174 10.3360 k = 0.3333 0.5774 0.2591 ( 3231 PWs) bands (ev): -25.6150 -25.6150 -9.3299 -9.3262 -9.0831 -9.0775 -9.0454 -9.0436 -3.7622 -3.7242 -2.2653 -2.2518 -2.2411 -1.9927 -1.9327 -1.9092 -1.8966 -1.8902 -1.6436 -1.4595 0.2132 0.3505 2.0864 2.3280 4.2763 4.2933 6.2025 6.2031 9.2386 9.2552 9.7106 10.0439 10.4334 10.4513 k = 0.3333 0.5774 0.2735 ( 3225 PWs) bands (ev): -25.6150 -25.6150 -9.3298 -9.3262 -9.0826 -9.0772 -9.0460 -9.0443 -3.7621 -3.7242 -2.2651 -2.2518 -2.2410 -1.9931 -1.9326 -1.9093 -1.8964 -1.8901 -1.6437 -1.4596 0.2143 0.3520 2.1021 2.3450 4.2467 4.2635 6.1619 6.1634 9.1608 9.1755 9.7445 10.0797 10.5332 10.5465 k = 0.3333 0.5774 0.2879 ( 3225 PWs) bands (ev): -25.6150 -25.6150 -9.3297 -9.3262 -9.0821 -9.0768 -9.0466 -9.0449 -3.7619 -3.7241 -2.2650 -2.2519 -2.2409 -1.9934 -1.9325 -1.9095 -1.8963 -1.8900 -1.6438 -1.4597 0.2153 0.3534 2.1171 2.3614 4.2189 4.2356 6.1244 6.1267 9.0888 9.1018 9.7728 10.1080 10.6036 10.6054 k = 0.3333 0.5774 0.3023 ( 3222 PWs) bands (ev): -25.6150 -25.6150 -9.3296 -9.3263 -9.0816 -9.0766 -9.0471 -9.0455 -3.7618 -3.7241 -2.2648 -2.2520 -2.2408 -1.9937 -1.9323 -1.9096 -1.8962 -1.8899 -1.6439 -1.4597 0.2163 0.3548 2.1314 2.3770 4.1932 4.2098 6.0899 6.0931 9.0229 9.0342 9.7959 10.1299 10.6294 10.6406 k = 0.3333 0.5774 0.3167 ( 3222 PWs) bands (ev): -25.6150 -25.6150 -9.3295 -9.3263 -9.0812 -9.0763 -9.0476 -9.0460 -3.7617 -3.7241 -2.2647 -2.2521 -2.2407 -1.9939 -1.9322 -1.9097 -1.8961 -1.8898 -1.6440 -1.4598 0.2172 0.3560 2.1447 2.3915 4.1698 4.1863 6.0588 6.0627 8.9632 8.9730 9.8145 10.1464 10.6347 10.6548 k = 0.3333 0.5774 0.3311 ( 3216 PWs) bands (ev): -25.6149 -25.6149 -9.3294 -9.3263 -9.0808 -9.0761 -9.0481 -9.0465 -3.7616 -3.7241 -2.2645 -2.2522 -2.2406 -1.9942 -1.9321 -1.9097 -1.8960 -1.8898 -1.6441 -1.4598 0.2180 0.3572 2.1569 2.4049 4.1488 4.1653 6.0311 6.0356 8.9100 8.9184 9.8293 10.1586 10.6322 10.6576 k = 0.3333 0.5774 0.3455 ( 3216 PWs) bands (ev): -25.6149 -25.6149 -9.3293 -9.3263 -9.0805 -9.0758 -9.0485 -9.0469 -3.7615 -3.7241 -2.2644 -2.2522 -2.2405 -1.9944 -1.9320 -1.9098 -1.8960 -1.8897 -1.6441 -1.4599 0.2188 0.3582 2.1678 2.4168 4.1303 4.1468 6.0068 6.0120 8.8635 8.8706 9.8408 10.1674 10.6269 10.6555 k = 0.3333 0.5774 0.3599 ( 3216 PWs) bands (ev): -25.6149 -25.6149 -9.3293 -9.3263 -9.0802 -9.0757 -9.0488 -9.0473 -3.7615 -3.7241 -2.2643 -2.2523 -2.2405 -1.9946 -1.9319 -1.9099 -1.8959 -1.8897 -1.6442 -1.4599 0.2194 0.3591 2.1773 2.4272 4.1145 4.1311 5.9862 5.9918 8.8238 8.8299 9.8497 10.1736 10.6208 10.6515 k = 0.3333 0.5774 0.3743 ( 3210 PWs) bands (ev): -25.6149 -25.6149 -9.3292 -9.3264 -9.0799 -9.0755 -9.0491 -9.0476 -3.7614 -3.7241 -2.2642 -2.2523 -2.2404 -1.9948 -1.9318 -1.9099 -1.8958 -1.8896 -1.6442 -1.4599 0.2199 0.3598 2.1852 2.4360 4.1015 4.1180 5.9692 5.9753 8.7911 8.7963 9.8563 10.1780 10.6150 10.6470 k = 0.3333 0.5774 0.3887 ( 3213 PWs) bands (ev): -25.6149 -25.6149 -9.3292 -9.3264 -9.0797 -9.0754 -9.0494 -9.0478 -3.7614 -3.7241 -2.2642 -2.2524 -2.2404 -1.9949 -1.9318 -1.9100 -1.8958 -1.8896 -1.6443 -1.4600 0.2204 0.3604 2.1915 2.4429 4.0913 4.1078 5.9559 5.9624 8.7655 8.7700 9.8610 10.1808 10.6102 10.6431 k = 0.3333 0.5774 0.4031 ( 3213 PWs) bands (ev): -25.6149 -25.6149 -9.3292 -9.3264 -9.0796 -9.0753 -9.0495 -9.0480 -3.7613 -3.7241 -2.2642 -2.2524 -2.2404 -1.9950 -1.9317 -1.9100 -1.8957 -1.8895 -1.6443 -1.4600 0.2207 0.3608 2.1961 2.4479 4.0839 4.1005 5.9464 5.9531 8.7472 8.7512 9.8642 10.1827 10.6065 10.6400 k = 0.3333 0.5774 0.4175 ( 3210 PWs) bands (ev): -25.6149 -25.6149 -9.3292 -9.3264 -9.0795 -9.0752 -9.0496 -9.0481 -3.7613 -3.7241 -2.2641 -2.2524 -2.2403 -1.9951 -1.9317 -1.9100 -1.8957 -1.8895 -1.6443 -1.4600 0.2208 0.3610 2.1989 2.4509 4.0795 4.0961 5.9407 5.9475 8.7362 8.7398 9.8661 10.1837 10.6043 10.6380 k = 0.3333 0.5774 0.4319 ( 3210 PWs) bands (ev): -25.6149 -25.6149 -9.3292 -9.3264 -9.0795 -9.0752 -9.0496 -9.0481 -3.7613 -3.7241 -2.2641 -2.2524 -2.2403 -1.9951 -1.9317 -1.9100 -1.8957 -1.8895 -1.6444 -1.4600 0.2209 0.3611 2.1998 2.4519 4.0780 4.0946 5.9388 5.9457 8.7325 8.7361 9.8667 10.1840 10.6035 10.6374 Writing output data file KZnSb.save init_run : 3.37s CPU 13.81s WALL ( 1 calls) electrons : 283.53s CPU 288.61s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.45s CPU 1.47s WALL ( 1 calls) Called by electrons: c_bands : 283.53s CPU 288.20s WALL ( 1 calls) v_of_rho : 0.15s CPU 0.79s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.14s CPU 0.58s WALL ( 1 calls) newd : 0.55s CPU 0.61s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.09s WALL ( 321 calls) cegterg : 239.45s CPU 241.66s WALL ( 658 calls) Called by sum_band: Called by *egterg: h_psi : 110.79s CPU 116.12s WALL ( 10926 calls) s_psi : 13.60s CPU 14.05s WALL ( 10926 calls) g_psi : 0.31s CPU 0.36s WALL ( 9947 calls) cdiaghg : 82.34s CPU 80.46s WALL ( 10268 calls) cegterg:over : 20.92s CPU 18.26s WALL ( 9947 calls) cegterg:upda : 2.64s CPU 5.00s WALL ( 9947 calls) cegterg:last : 2.82s CPU 3.53s WALL ( 1827 calls) Called by h_psi: h_psi:vloc : 86.09s CPU 90.86s WALL ( 10926 calls) h_psi:vnl : 24.59s CPU 24.91s WALL ( 10926 calls) add_vuspsi : 7.37s CPU 10.29s WALL ( 10926 calls) General routines calbec : 17.19s CPU 14.56s WALL ( 10926 calls) fft : 0.32s CPU 1.42s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 81.58s CPU 84.96s WALL ( 732428 calls) interpolate : 0.13s CPU 0.19s WALL ( 4 calls) davcio : 0.03s CPU 2.48s WALL ( 642 calls) Parallel routines fft_scatter : 54.91s CPU 56.60s WALL ( 732451 calls) PWSCF : 5m28.23s CPU 6m34.63s WALL This run was terminated on: 19: 8:26 7Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=