Program PWSCF v.5.4.0 starts on 12Feb2017 at 11: 9:54 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Te.save/ file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 20 17 5 600 457 76 Max 21 18 7 607 471 80 Sum 745 637 199 21751 16781 2789 bravais-lattice index = 14 lattice parameter (alat) = 8.4168 a.u. unit-cell volume = 686.8195 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 1 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 32.0000 Ry charge density cutoff = 152.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.416840 celldm(2)= 1.000000 celldm(3)= 1.330040 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 1.330040 ) 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 0.751857 ) PseudoPot. # 1 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Te 6.00 127.60000 Te( 1.00) 6 Sym. Ops. (no inversion) found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4433468 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4433468 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4433468 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4433468 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 316 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 2) = ( 0.0121951 0.0070409 -0.0000000), wk = 0.0031646 k( 3) = ( 0.0243902 0.0140817 -0.0000000), wk = 0.0031646 k( 4) = ( 0.0365854 0.0211226 -0.0000000), wk = 0.0031646 k( 5) = ( 0.0487805 0.0281634 -0.0000000), wk = 0.0031646 k( 6) = ( 0.0609756 0.0352043 -0.0000000), wk = 0.0031646 k( 7) = ( 0.0731707 0.0422451 -0.0000000), wk = 0.0031646 k( 8) = ( 0.0853658 0.0492860 -0.0000000), wk = 0.0031646 k( 9) = ( 0.0975610 0.0563269 -0.0000000), wk = 0.0031646 k( 10) = ( 0.1097561 0.0633677 -0.0000000), wk = 0.0031646 k( 11) = ( 0.1219512 0.0704086 -0.0000000), wk = 0.0031646 k( 12) = ( 0.1341463 0.0774494 -0.0000000), wk = 0.0031646 k( 13) = ( 0.1463415 0.0844903 -0.0000000), wk = 0.0031646 k( 14) = ( 0.1585366 0.0915311 -0.0000000), wk = 0.0031646 k( 15) = ( 0.1707317 0.0985720 -0.0000000), wk = 0.0031646 k( 16) = ( 0.1829268 0.1056129 -0.0000000), wk = 0.0031646 k( 17) = ( 0.1951219 0.1126537 -0.0000000), wk = 0.0031646 k( 18) = ( 0.2073171 0.1196946 -0.0000000), wk = 0.0031646 k( 19) = ( 0.2195122 0.1267354 -0.0000000), wk = 0.0031646 k( 20) = ( 0.2317073 0.1337763 -0.0000000), wk = 0.0031646 k( 21) = ( 0.2439024 0.1408171 -0.0000000), wk = 0.0031646 k( 22) = ( 0.2560976 0.1478580 -0.0000000), wk = 0.0031646 k( 23) = ( 0.2682927 0.1548989 -0.0000000), wk = 0.0031646 k( 24) = ( 0.2804878 0.1619397 -0.0000000), wk = 0.0031646 k( 25) = ( 0.2926829 0.1689806 -0.0000000), wk = 0.0031646 k( 26) = ( 0.3048781 0.1760214 -0.0000000), wk = 0.0031646 k( 27) = ( 0.3170732 0.1830623 -0.0000000), wk = 0.0031646 k( 28) = ( 0.3292683 0.1901031 -0.0000000), wk = 0.0031646 k( 29) = ( 0.3414634 0.1971440 -0.0000000), wk = 0.0031646 k( 30) = ( 0.3536585 0.2041849 -0.0000000), wk = 0.0031646 k( 31) = ( 0.3658537 0.2112257 -0.0000000), wk = 0.0031646 k( 32) = ( 0.3780488 0.2182666 -0.0000000), wk = 0.0031646 k( 33) = ( 0.3902439 0.2253074 -0.0000000), wk = 0.0031646 k( 34) = ( 0.4024390 0.2323483 -0.0000000), wk = 0.0031646 k( 35) = ( 0.4146341 0.2393891 -0.0000000), wk = 0.0031646 k( 36) = ( 0.4268293 0.2464300 -0.0000000), wk = 0.0031646 k( 37) = ( 0.4390244 0.2534708 -0.0000000), wk = 0.0031646 k( 38) = ( 0.4512195 0.2605117 -0.0000000), wk = 0.0031646 k( 39) = ( 0.4634146 0.2675526 -0.0000000), wk = 0.0031646 k( 40) = ( 0.4756098 0.2745934 -0.0000000), wk = 0.0031646 k( 41) = ( 0.4878049 0.2816343 -0.0000000), wk = 0.0031646 k( 42) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0031646 k( 43) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0031646 k( 44) = ( 0.4930556 0.3007033 -0.0000000), wk = 0.0031646 k( 45) = ( 0.4861111 0.3127314 -0.0000000), wk = 0.0031646 k( 46) = ( 0.4791667 0.3247595 -0.0000000), wk = 0.0031646 k( 47) = ( 0.4722222 0.3367877 -0.0000000), wk = 0.0031646 k( 48) = ( 0.4652778 0.3488158 -0.0000000), wk = 0.0031646 k( 49) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0031646 k( 50) = ( 0.4513889 0.3728720 -0.0000000), wk = 0.0031646 k( 51) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0031646 k( 52) = ( 0.4375000 0.3969283 -0.0000000), wk = 0.0031646 k( 53) = ( 0.4305556 0.4089564 -0.0000000), wk = 0.0031646 k( 54) = ( 0.4236111 0.4209846 -0.0000000), wk = 0.0031646 k( 55) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0031646 k( 56) = ( 0.4097222 0.4450408 -0.0000000), wk = 0.0031646 k( 57) = ( 0.4027778 0.4570690 -0.0000000), wk = 0.0031646 k( 58) = ( 0.3958333 0.4690971 -0.0000000), wk = 0.0031646 k( 59) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0031646 k( 60) = ( 0.3819444 0.4931534 -0.0000000), wk = 0.0031646 k( 61) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0031646 k( 62) = ( 0.3680556 0.5172096 -0.0000000), wk = 0.0031646 k( 63) = ( 0.3611111 0.5292377 -0.0000000), wk = 0.0031646 k( 64) = ( 0.3541667 0.5412659 -0.0000000), wk = 0.0031646 k( 65) = ( 0.3472222 0.5532940 -0.0000000), wk = 0.0031646 k( 66) = ( 0.3402778 0.5653221 -0.0000000), wk = 0.0031646 k( 67) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0031646 k( 68) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0031646 k( 69) = ( 0.3263889 0.5653221 -0.0000000), wk = 0.0031646 k( 70) = ( 0.3194444 0.5532940 -0.0000000), wk = 0.0031646 k( 71) = ( 0.3125000 0.5412659 -0.0000000), wk = 0.0031646 k( 72) = ( 0.3055556 0.5292378 -0.0000000), wk = 0.0031646 k( 73) = ( 0.2986111 0.5172096 -0.0000000), wk = 0.0031646 k( 74) = ( 0.2916667 0.5051815 -0.0000000), wk = 0.0031646 k( 75) = ( 0.2847222 0.4931534 -0.0000000), wk = 0.0031646 k( 76) = ( 0.2777778 0.4811252 -0.0000000), wk = 0.0031646 k( 77) = ( 0.2708333 0.4690971 -0.0000000), wk = 0.0031646 k( 78) = ( 0.2638889 0.4570690 -0.0000000), wk = 0.0031646 k( 79) = ( 0.2569444 0.4450408 -0.0000000), wk = 0.0031646 k( 80) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0031646 k( 81) = ( 0.2430556 0.4209846 -0.0000000), wk = 0.0031646 k( 82) = ( 0.2361111 0.4089564 -0.0000000), wk = 0.0031646 k( 83) = ( 0.2291667 0.3969283 -0.0000000), wk = 0.0031646 k( 84) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0031646 k( 85) = ( 0.2152778 0.3728721 -0.0000000), wk = 0.0031646 k( 86) = ( 0.2083333 0.3608439 -0.0000000), wk = 0.0031646 k( 87) = ( 0.2013889 0.3488158 -0.0000000), wk = 0.0031646 k( 88) = ( 0.1944444 0.3367876 -0.0000000), wk = 0.0031646 k( 89) = ( 0.1875000 0.3247595 -0.0000000), wk = 0.0031646 k( 90) = ( 0.1805556 0.3127314 -0.0000000), wk = 0.0031646 k( 91) = ( 0.1736111 0.3007033 -0.0000000), wk = 0.0031646 k( 92) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0031646 k( 93) = ( 0.1597222 0.2766470 -0.0000000), wk = 0.0031646 k( 94) = ( 0.1527778 0.2646189 -0.0000000), wk = 0.0031646 k( 95) = ( 0.1458333 0.2525907 -0.0000000), wk = 0.0031646 k( 96) = ( 0.1388889 0.2405626 -0.0000000), wk = 0.0031646 k( 97) = ( 0.1319444 0.2285345 -0.0000000), wk = 0.0031646 k( 98) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0031646 k( 99) = ( 0.1180556 0.2044782 -0.0000000), wk = 0.0031646 k( 100) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0031646 k( 101) = ( 0.1041667 0.1804220 -0.0000000), wk = 0.0031646 k( 102) = ( 0.0972222 0.1683938 -0.0000000), wk = 0.0031646 k( 103) = ( 0.0902778 0.1563657 -0.0000000), wk = 0.0031646 k( 104) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0031646 k( 105) = ( 0.0763889 0.1323094 -0.0000000), wk = 0.0031646 k( 106) = ( 0.0694444 0.1202813 -0.0000000), wk = 0.0031646 k( 107) = ( 0.0625000 0.1082532 -0.0000000), wk = 0.0031646 k( 108) = ( 0.0555556 0.0962251 -0.0000000), wk = 0.0031646 k( 109) = ( 0.0486111 0.0841969 -0.0000000), wk = 0.0031646 k( 110) = ( 0.0416667 0.0721688 -0.0000000), wk = 0.0031646 k( 111) = ( 0.0347222 0.0601406 -0.0000000), wk = 0.0031646 k( 112) = ( 0.0277778 0.0481125 -0.0000000), wk = 0.0031646 k( 113) = ( 0.0208333 0.0360844 -0.0000000), wk = 0.0031646 k( 114) = ( 0.0138889 0.0240563 -0.0000000), wk = 0.0031646 k( 115) = ( 0.0069444 0.0120281 -0.0000000), wk = 0.0031646 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 117) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 118) = ( 0.0000000 0.0000000 0.0139233), wk = 0.0031646 k( 119) = ( 0.0000000 0.0000000 0.0278466), wk = 0.0031646 k( 120) = ( 0.0000000 0.0000000 0.0417698), wk = 0.0031646 k( 121) = ( 0.0000000 0.0000000 0.0556931), wk = 0.0031646 k( 122) = ( 0.0000000 0.0000000 0.0696164), wk = 0.0031646 k( 123) = ( 0.0000000 0.0000000 0.0835396), wk = 0.0031646 k( 124) = ( 0.0000000 0.0000000 0.0974629), wk = 0.0031646 k( 125) = ( 0.0000000 0.0000000 0.1113862), wk = 0.0031646 k( 126) = ( 0.0000000 0.0000000 0.1253095), wk = 0.0031646 k( 127) = ( 0.0000000 0.0000000 0.1392328), wk = 0.0031646 k( 128) = ( 0.0000000 0.0000000 0.1531560), wk = 0.0031646 k( 129) = ( 0.0000000 0.0000000 0.1670793), wk = 0.0031646 k( 130) = ( 0.0000000 0.0000000 0.1810026), wk = 0.0031646 k( 131) = ( 0.0000000 0.0000000 0.1949259), wk = 0.0031646 k( 132) = ( 0.0000000 0.0000000 0.2088491), wk = 0.0031646 k( 133) = ( 0.0000000 0.0000000 0.2227724), wk = 0.0031646 k( 134) = ( 0.0000000 0.0000000 0.2366957), wk = 0.0031646 k( 135) = ( 0.0000000 0.0000000 0.2506189), wk = 0.0031646 k( 136) = ( 0.0000000 0.0000000 0.2645422), wk = 0.0031646 k( 137) = ( 0.0000000 0.0000000 0.2784655), wk = 0.0031646 k( 138) = ( 0.0000000 0.0000000 0.2923888), wk = 0.0031646 k( 139) = ( 0.0000000 0.0000000 0.3063121), wk = 0.0031646 k( 140) = ( 0.0000000 0.0000000 0.3202353), wk = 0.0031646 k( 141) = ( 0.0000000 0.0000000 0.3341586), wk = 0.0031646 k( 142) = ( 0.0000000 0.0000000 0.3480819), wk = 0.0031646 k( 143) = ( 0.0000000 0.0000000 0.3620052), wk = 0.0031646 k( 144) = ( 0.0000000 0.0000000 0.3759284), wk = 0.0031646 k( 145) = ( 0.0000000 0.0000000 0.3759284), wk = 0.0031646 k( 146) = ( 0.0121951 0.0070409 0.3759284), wk = 0.0031646 k( 147) = ( 0.0243902 0.0140817 0.3759284), wk = 0.0031646 k( 148) = ( 0.0365854 0.0211226 0.3759284), wk = 0.0031646 k( 149) = ( 0.0487805 0.0281634 0.3759284), wk = 0.0031646 k( 150) = ( 0.0609756 0.0352043 0.3759284), wk = 0.0031646 k( 151) = ( 0.0731707 0.0422451 0.3759284), wk = 0.0031646 k( 152) = ( 0.0853658 0.0492860 0.3759284), wk = 0.0031646 k( 153) = ( 0.0975610 0.0563269 0.3759284), wk = 0.0031646 k( 154) = ( 0.1097561 0.0633677 0.3759284), wk = 0.0031646 k( 155) = ( 0.1219512 0.0704086 0.3759284), wk = 0.0031646 k( 156) = ( 0.1341463 0.0774494 0.3759284), wk = 0.0031646 k( 157) = ( 0.1463415 0.0844903 0.3759284), wk = 0.0031646 k( 158) = ( 0.1585366 0.0915311 0.3759284), wk = 0.0031646 k( 159) = ( 0.1707317 0.0985720 0.3759284), wk = 0.0031646 k( 160) = ( 0.1829268 0.1056129 0.3759284), wk = 0.0031646 k( 161) = ( 0.1951219 0.1126537 0.3759284), wk = 0.0031646 k( 162) = ( 0.2073171 0.1196946 0.3759284), wk = 0.0031646 k( 163) = ( 0.2195122 0.1267354 0.3759284), wk = 0.0031646 k( 164) = ( 0.2317073 0.1337763 0.3759284), wk = 0.0031646 k( 165) = ( 0.2439024 0.1408171 0.3759284), wk = 0.0031646 k( 166) = ( 0.2560976 0.1478580 0.3759284), wk = 0.0031646 k( 167) = ( 0.2682927 0.1548989 0.3759284), wk = 0.0031646 k( 168) = ( 0.2804878 0.1619397 0.3759284), wk = 0.0031646 k( 169) = ( 0.2926829 0.1689806 0.3759284), wk = 0.0031646 k( 170) = ( 0.3048781 0.1760214 0.3759284), wk = 0.0031646 k( 171) = ( 0.3170732 0.1830623 0.3759284), wk = 0.0031646 k( 172) = ( 0.3292683 0.1901031 0.3759284), wk = 0.0031646 k( 173) = ( 0.3414634 0.1971440 0.3759284), wk = 0.0031646 k( 174) = ( 0.3536585 0.2041849 0.3759284), wk = 0.0031646 k( 175) = ( 0.3658537 0.2112257 0.3759284), wk = 0.0031646 k( 176) = ( 0.3780488 0.2182666 0.3759284), wk = 0.0031646 k( 177) = ( 0.3902439 0.2253074 0.3759284), wk = 0.0031646 k( 178) = ( 0.4024390 0.2323483 0.3759284), wk = 0.0031646 k( 179) = ( 0.4146341 0.2393891 0.3759284), wk = 0.0031646 k( 180) = ( 0.4268293 0.2464300 0.3759284), wk = 0.0031646 k( 181) = ( 0.4390244 0.2534708 0.3759284), wk = 0.0031646 k( 182) = ( 0.4512195 0.2605117 0.3759284), wk = 0.0031646 k( 183) = ( 0.4634146 0.2675526 0.3759284), wk = 0.0031646 k( 184) = ( 0.4756098 0.2745934 0.3759284), wk = 0.0031646 k( 185) = ( 0.4878049 0.2816343 0.3759284), wk = 0.0031646 k( 186) = ( 0.5000000 0.2886751 0.3759284), wk = 0.0031646 k( 187) = ( 0.5000000 0.2886751 0.3759284), wk = 0.0031646 k( 188) = ( 0.4930556 0.3007033 0.3759284), wk = 0.0031646 k( 189) = ( 0.4861111 0.3127314 0.3759284), wk = 0.0031646 k( 190) = ( 0.4791667 0.3247595 0.3759284), wk = 0.0031646 k( 191) = ( 0.4722222 0.3367877 0.3759284), wk = 0.0031646 k( 192) = ( 0.4652778 0.3488158 0.3759284), wk = 0.0031646 k( 193) = ( 0.4583333 0.3608439 0.3759284), wk = 0.0031646 k( 194) = ( 0.4513889 0.3728720 0.3759284), wk = 0.0031646 k( 195) = ( 0.4444444 0.3849002 0.3759284), wk = 0.0031646 k( 196) = ( 0.4375000 0.3969283 0.3759284), wk = 0.0031646 k( 197) = ( 0.4305556 0.4089564 0.3759284), wk = 0.0031646 k( 198) = ( 0.4236111 0.4209846 0.3759284), wk = 0.0031646 k( 199) = ( 0.4166667 0.4330127 0.3759284), wk = 0.0031646 k( 200) = ( 0.4097222 0.4450408 0.3759284), wk = 0.0031646 k( 201) = ( 0.4027778 0.4570690 0.3759284), wk = 0.0031646 k( 202) = ( 0.3958333 0.4690971 0.3759284), wk = 0.0031646 k( 203) = ( 0.3888889 0.4811252 0.3759284), wk = 0.0031646 k( 204) = ( 0.3819444 0.4931534 0.3759284), wk = 0.0031646 k( 205) = ( 0.3750000 0.5051815 0.3759284), wk = 0.0031646 k( 206) = ( 0.3680556 0.5172096 0.3759284), wk = 0.0031646 k( 207) = ( 0.3611111 0.5292377 0.3759284), wk = 0.0031646 k( 208) = ( 0.3541667 0.5412659 0.3759284), wk = 0.0031646 k( 209) = ( 0.3472222 0.5532940 0.3759284), wk = 0.0031646 k( 210) = ( 0.3402778 0.5653221 0.3759284), wk = 0.0031646 k( 211) = ( 0.3333333 0.5773503 0.3759284), wk = 0.0031646 k( 212) = ( 0.3333333 0.5773503 0.3759284), wk = 0.0031646 k( 213) = ( 0.3263889 0.5653221 0.3759284), wk = 0.0031646 k( 214) = ( 0.3194444 0.5532940 0.3759284), wk = 0.0031646 k( 215) = ( 0.3125000 0.5412659 0.3759284), wk = 0.0031646 k( 216) = ( 0.3055556 0.5292378 0.3759284), wk = 0.0031646 k( 217) = ( 0.2986111 0.5172096 0.3759284), wk = 0.0031646 k( 218) = ( 0.2916667 0.5051815 0.3759284), wk = 0.0031646 k( 219) = ( 0.2847222 0.4931534 0.3759284), wk = 0.0031646 k( 220) = ( 0.2777778 0.4811252 0.3759284), wk = 0.0031646 k( 221) = ( 0.2708333 0.4690971 0.3759284), wk = 0.0031646 k( 222) = ( 0.2638889 0.4570690 0.3759284), wk = 0.0031646 k( 223) = ( 0.2569444 0.4450408 0.3759284), wk = 0.0031646 k( 224) = ( 0.2500000 0.4330127 0.3759284), wk = 0.0031646 k( 225) = ( 0.2430556 0.4209846 0.3759284), wk = 0.0031646 k( 226) = ( 0.2361111 0.4089564 0.3759284), wk = 0.0031646 k( 227) = ( 0.2291667 0.3969283 0.3759284), wk = 0.0031646 k( 228) = ( 0.2222222 0.3849002 0.3759284), wk = 0.0031646 k( 229) = ( 0.2152778 0.3728721 0.3759284), wk = 0.0031646 k( 230) = ( 0.2083333 0.3608439 0.3759284), wk = 0.0031646 k( 231) = ( 0.2013889 0.3488158 0.3759284), wk = 0.0031646 k( 232) = ( 0.1944444 0.3367876 0.3759284), wk = 0.0031646 k( 233) = ( 0.1875000 0.3247595 0.3759284), wk = 0.0031646 k( 234) = ( 0.1805556 0.3127314 0.3759284), wk = 0.0031646 k( 235) = ( 0.1736111 0.3007033 0.3759284), wk = 0.0031646 k( 236) = ( 0.1666667 0.2886751 0.3759284), wk = 0.0031646 k( 237) = ( 0.1597222 0.2766470 0.3759284), wk = 0.0031646 k( 238) = ( 0.1527778 0.2646189 0.3759284), wk = 0.0031646 k( 239) = ( 0.1458333 0.2525907 0.3759284), wk = 0.0031646 k( 240) = ( 0.1388889 0.2405626 0.3759284), wk = 0.0031646 k( 241) = ( 0.1319444 0.2285345 0.3759284), wk = 0.0031646 k( 242) = ( 0.1250000 0.2165064 0.3759284), wk = 0.0031646 k( 243) = ( 0.1180556 0.2044782 0.3759284), wk = 0.0031646 k( 244) = ( 0.1111111 0.1924501 0.3759284), wk = 0.0031646 k( 245) = ( 0.1041667 0.1804220 0.3759284), wk = 0.0031646 k( 246) = ( 0.0972222 0.1683938 0.3759284), wk = 0.0031646 k( 247) = ( 0.0902778 0.1563657 0.3759284), wk = 0.0031646 k( 248) = ( 0.0833333 0.1443376 0.3759284), wk = 0.0031646 k( 249) = ( 0.0763889 0.1323094 0.3759284), wk = 0.0031646 k( 250) = ( 0.0694444 0.1202813 0.3759284), wk = 0.0031646 k( 251) = ( 0.0625000 0.1082532 0.3759284), wk = 0.0031646 k( 252) = ( 0.0555556 0.0962251 0.3759284), wk = 0.0031646 k( 253) = ( 0.0486111 0.0841969 0.3759284), wk = 0.0031646 k( 254) = ( 0.0416667 0.0721688 0.3759284), wk = 0.0031646 k( 255) = ( 0.0347222 0.0601406 0.3759284), wk = 0.0031646 k( 256) = ( 0.0277778 0.0481125 0.3759284), wk = 0.0031646 k( 257) = ( 0.0208333 0.0360844 0.3759284), wk = 0.0031646 k( 258) = ( 0.0138889 0.0240563 0.3759284), wk = 0.0031646 k( 259) = ( 0.0069444 0.0120281 0.3759284), wk = 0.0031646 k( 260) = ( 0.0000000 0.0000000 0.3759284), wk = 0.0031646 k( 261) = ( 0.5000000 0.2886751 0.3759284), wk = 0.0031646 k( 262) = ( 0.5000000 0.2886751 0.3620052), wk = 0.0031646 k( 263) = ( 0.5000000 0.2886751 0.3480819), wk = 0.0031646 k( 264) = ( 0.5000000 0.2886751 0.3341586), wk = 0.0031646 k( 265) = ( 0.5000000 0.2886751 0.3202353), wk = 0.0031646 k( 266) = ( 0.5000000 0.2886751 0.3063121), wk = 0.0031646 k( 267) = ( 0.5000000 0.2886751 0.2923888), wk = 0.0031646 k( 268) = ( 0.5000000 0.2886751 0.2784655), wk = 0.0031646 k( 269) = ( 0.5000000 0.2886751 0.2645422), wk = 0.0031646 k( 270) = ( 0.5000000 0.2886751 0.2506189), wk = 0.0031646 k( 271) = ( 0.5000000 0.2886751 0.2366957), wk = 0.0031646 k( 272) = ( 0.5000000 0.2886751 0.2227724), wk = 0.0031646 k( 273) = ( 0.5000000 0.2886751 0.2088491), wk = 0.0031646 k( 274) = ( 0.5000000 0.2886751 0.1949259), wk = 0.0031646 k( 275) = ( 0.5000000 0.2886751 0.1810026), wk = 0.0031646 k( 276) = ( 0.5000000 0.2886751 0.1670793), wk = 0.0031646 k( 277) = ( 0.5000000 0.2886751 0.1531560), wk = 0.0031646 k( 278) = ( 0.5000000 0.2886751 0.1392328), wk = 0.0031646 k( 279) = ( 0.5000000 0.2886751 0.1253095), wk = 0.0031646 k( 280) = ( 0.5000000 0.2886751 0.1113862), wk = 0.0031646 k( 281) = ( 0.5000000 0.2886751 0.0974629), wk = 0.0031646 k( 282) = ( 0.5000000 0.2886751 0.0835396), wk = 0.0031646 k( 283) = ( 0.5000000 0.2886751 0.0696164), wk = 0.0031646 k( 284) = ( 0.5000000 0.2886751 0.0556931), wk = 0.0031646 k( 285) = ( 0.5000000 0.2886751 0.0417698), wk = 0.0031646 k( 286) = ( 0.5000000 0.2886751 0.0278466), wk = 0.0031646 k( 287) = ( 0.5000000 0.2886751 0.0139233), wk = 0.0031646 k( 288) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0031646 k( 289) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0031646 k( 290) = ( 0.3333333 0.5773503 0.0139233), wk = 0.0031646 k( 291) = ( 0.3333333 0.5773503 0.0278466), wk = 0.0031646 k( 292) = ( 0.3333333 0.5773503 0.0417698), wk = 0.0031646 k( 293) = ( 0.3333333 0.5773503 0.0556931), wk = 0.0031646 k( 294) = ( 0.3333333 0.5773503 0.0696164), wk = 0.0031646 k( 295) = ( 0.3333333 0.5773503 0.0835396), wk = 0.0031646 k( 296) = ( 0.3333333 0.5773503 0.0974629), wk = 0.0031646 k( 297) = ( 0.3333333 0.5773503 0.1113862), wk = 0.0031646 k( 298) = ( 0.3333333 0.5773503 0.1253095), wk = 0.0031646 k( 299) = ( 0.3333333 0.5773503 0.1392328), wk = 0.0031646 k( 300) = ( 0.3333333 0.5773503 0.1531560), wk = 0.0031646 k( 301) = ( 0.3333333 0.5773503 0.1670793), wk = 0.0031646 k( 302) = ( 0.3333333 0.5773503 0.1810026), wk = 0.0031646 k( 303) = ( 0.3333333 0.5773503 0.1949259), wk = 0.0031646 k( 304) = ( 0.3333333 0.5773503 0.2088491), wk = 0.0031646 k( 305) = ( 0.3333333 0.5773503 0.2227724), wk = 0.0031646 k( 306) = ( 0.3333333 0.5773503 0.2366957), wk = 0.0031646 k( 307) = ( 0.3333333 0.5773503 0.2506189), wk = 0.0031646 k( 308) = ( 0.3333333 0.5773503 0.2645422), wk = 0.0031646 k( 309) = ( 0.3333333 0.5773503 0.2784655), wk = 0.0031646 k( 310) = ( 0.3333333 0.5773503 0.2923888), wk = 0.0031646 k( 311) = ( 0.3333333 0.5773503 0.3063121), wk = 0.0031646 k( 312) = ( 0.3333333 0.5773503 0.3202353), wk = 0.0031646 k( 313) = ( 0.3333333 0.5773503 0.3341586), wk = 0.0031646 k( 314) = ( 0.3333333 0.5773503 0.3480819), wk = 0.0031646 k( 315) = ( 0.3333333 0.5773503 0.3620052), wk = 0.0031646 k( 316) = ( 0.3333333 0.5773503 0.3759284), wk = 0.0031646 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 2) = ( 0.0121951 0.0000000 -0.0000000), wk = 0.0031646 k( 3) = ( 0.0243902 0.0000000 -0.0000000), wk = 0.0031646 k( 4) = ( 0.0365854 0.0000000 -0.0000000), wk = 0.0031646 k( 5) = ( 0.0487805 0.0000000 -0.0000000), wk = 0.0031646 k( 6) = ( 0.0609756 -0.0000000 -0.0000000), wk = 0.0031646 k( 7) = ( 0.0731707 0.0000000 -0.0000000), wk = 0.0031646 k( 8) = ( 0.0853658 -0.0000000 -0.0000000), wk = 0.0031646 k( 9) = ( 0.0975610 0.0000000 -0.0000000), wk = 0.0031646 k( 10) = ( 0.1097561 0.0000000 -0.0000000), wk = 0.0031646 k( 11) = ( 0.1219512 -0.0000000 -0.0000000), wk = 0.0031646 k( 12) = ( 0.1341463 0.0000000 -0.0000000), wk = 0.0031646 k( 13) = ( 0.1463415 0.0000000 -0.0000000), wk = 0.0031646 k( 14) = ( 0.1585366 -0.0000000 -0.0000000), wk = 0.0031646 k( 15) = ( 0.1707317 -0.0000000 -0.0000000), wk = 0.0031646 k( 16) = ( 0.1829268 -0.0000000 -0.0000000), wk = 0.0031646 k( 17) = ( 0.1951219 0.0000000 -0.0000000), wk = 0.0031646 k( 18) = ( 0.2073171 -0.0000000 -0.0000000), wk = 0.0031646 k( 19) = ( 0.2195122 0.0000000 -0.0000000), wk = 0.0031646 k( 20) = ( 0.2317073 -0.0000000 -0.0000000), wk = 0.0031646 k( 21) = ( 0.2439024 -0.0000000 -0.0000000), wk = 0.0031646 k( 22) = ( 0.2560976 0.0000000 -0.0000000), wk = 0.0031646 k( 23) = ( 0.2682927 0.0000000 -0.0000000), wk = 0.0031646 k( 24) = ( 0.2804878 0.0000000 -0.0000000), wk = 0.0031646 k( 25) = ( 0.2926829 -0.0000000 -0.0000000), wk = 0.0031646 k( 26) = ( 0.3048781 0.0000000 -0.0000000), wk = 0.0031646 k( 27) = ( 0.3170732 0.0000000 -0.0000000), wk = 0.0031646 k( 28) = ( 0.3292683 -0.0000000 -0.0000000), wk = 0.0031646 k( 29) = ( 0.3414634 -0.0000000 -0.0000000), wk = 0.0031646 k( 30) = ( 0.3536585 -0.0000000 -0.0000000), wk = 0.0031646 k( 31) = ( 0.3658537 -0.0000000 -0.0000000), wk = 0.0031646 k( 32) = ( 0.3780488 0.0000000 -0.0000000), wk = 0.0031646 k( 33) = ( 0.3902439 0.0000000 -0.0000000), wk = 0.0031646 k( 34) = ( 0.4024390 0.0000000 -0.0000000), wk = 0.0031646 k( 35) = ( 0.4146341 0.0000000 -0.0000000), wk = 0.0031646 k( 36) = ( 0.4268293 -0.0000000 -0.0000000), wk = 0.0031646 k( 37) = ( 0.4390244 0.0000000 -0.0000000), wk = 0.0031646 k( 38) = ( 0.4512195 -0.0000000 -0.0000000), wk = 0.0031646 k( 39) = ( 0.4634146 -0.0000000 -0.0000000), wk = 0.0031646 k( 40) = ( 0.4756098 -0.0000000 -0.0000000), wk = 0.0031646 k( 41) = ( 0.4878049 -0.0000000 -0.0000000), wk = 0.0031646 k( 42) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0031646 k( 43) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0031646 k( 44) = ( 0.4930556 0.0138889 -0.0000000), wk = 0.0031646 k( 45) = ( 0.4861111 0.0277778 0.0000000), wk = 0.0031646 k( 46) = ( 0.4791667 0.0416667 -0.0000000), wk = 0.0031646 k( 47) = ( 0.4722222 0.0555556 -0.0000000), wk = 0.0031646 k( 48) = ( 0.4652778 0.0694444 -0.0000000), wk = 0.0031646 k( 49) = ( 0.4583333 0.0833333 -0.0000000), wk = 0.0031646 k( 50) = ( 0.4513889 0.0972222 -0.0000000), wk = 0.0031646 k( 51) = ( 0.4444444 0.1111111 -0.0000000), wk = 0.0031646 k( 52) = ( 0.4375000 0.1250000 -0.0000000), wk = 0.0031646 k( 53) = ( 0.4305556 0.1388889 0.0000000), wk = 0.0031646 k( 54) = ( 0.4236111 0.1527778 0.0000000), wk = 0.0031646 k( 55) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0031646 k( 56) = ( 0.4097222 0.1805556 -0.0000000), wk = 0.0031646 k( 57) = ( 0.4027778 0.1944444 -0.0000000), wk = 0.0031646 k( 58) = ( 0.3958333 0.2083333 -0.0000000), wk = 0.0031646 k( 59) = ( 0.3888889 0.2222222 -0.0000000), wk = 0.0031646 k( 60) = ( 0.3819444 0.2361111 -0.0000000), wk = 0.0031646 k( 61) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0031646 k( 62) = ( 0.3680556 0.2638889 -0.0000000), wk = 0.0031646 k( 63) = ( 0.3611111 0.2777778 -0.0000000), wk = 0.0031646 k( 64) = ( 0.3541667 0.2916667 -0.0000000), wk = 0.0031646 k( 65) = ( 0.3472222 0.3055556 0.0000000), wk = 0.0031646 k( 66) = ( 0.3402778 0.3194444 -0.0000000), wk = 0.0031646 k( 67) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0031646 k( 68) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0031646 k( 69) = ( 0.3263889 0.3263889 -0.0000000), wk = 0.0031646 k( 70) = ( 0.3194444 0.3194444 0.0000000), wk = 0.0031646 k( 71) = ( 0.3125000 0.3125000 -0.0000000), wk = 0.0031646 k( 72) = ( 0.3055556 0.3055556 -0.0000000), wk = 0.0031646 k( 73) = ( 0.2986111 0.2986111 -0.0000000), wk = 0.0031646 k( 74) = ( 0.2916667 0.2916667 -0.0000000), wk = 0.0031646 k( 75) = ( 0.2847222 0.2847222 0.0000000), wk = 0.0031646 k( 76) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0031646 k( 77) = ( 0.2708333 0.2708333 0.0000000), wk = 0.0031646 k( 78) = ( 0.2638889 0.2638889 0.0000000), wk = 0.0031646 k( 79) = ( 0.2569444 0.2569444 -0.0000000), wk = 0.0031646 k( 80) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0031646 k( 81) = ( 0.2430556 0.2430556 -0.0000000), wk = 0.0031646 k( 82) = ( 0.2361111 0.2361111 -0.0000000), wk = 0.0031646 k( 83) = ( 0.2291667 0.2291667 -0.0000000), wk = 0.0031646 k( 84) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0031646 k( 85) = ( 0.2152778 0.2152778 0.0000000), wk = 0.0031646 k( 86) = ( 0.2083333 0.2083333 0.0000000), wk = 0.0031646 k( 87) = ( 0.2013889 0.2013889 -0.0000000), wk = 0.0031646 k( 88) = ( 0.1944444 0.1944444 -0.0000000), wk = 0.0031646 k( 89) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0031646 k( 90) = ( 0.1805556 0.1805556 -0.0000000), wk = 0.0031646 k( 91) = ( 0.1736111 0.1736111 0.0000000), wk = 0.0031646 k( 92) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0031646 k( 93) = ( 0.1597222 0.1597222 0.0000000), wk = 0.0031646 k( 94) = ( 0.1527778 0.1527778 -0.0000000), wk = 0.0031646 k( 95) = ( 0.1458333 0.1458333 -0.0000000), wk = 0.0031646 k( 96) = ( 0.1388889 0.1388889 -0.0000000), wk = 0.0031646 k( 97) = ( 0.1319444 0.1319444 -0.0000000), wk = 0.0031646 k( 98) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0031646 k( 99) = ( 0.1180556 0.1180556 -0.0000000), wk = 0.0031646 k( 100) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0031646 k( 101) = ( 0.1041667 0.1041667 -0.0000000), wk = 0.0031646 k( 102) = ( 0.0972222 0.0972222 -0.0000000), wk = 0.0031646 k( 103) = ( 0.0902778 0.0902778 -0.0000000), wk = 0.0031646 k( 104) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0031646 k( 105) = ( 0.0763889 0.0763889 -0.0000000), wk = 0.0031646 k( 106) = ( 0.0694444 0.0694444 -0.0000000), wk = 0.0031646 k( 107) = ( 0.0625000 0.0625000 -0.0000000), wk = 0.0031646 k( 108) = ( 0.0555556 0.0555556 -0.0000000), wk = 0.0031646 k( 109) = ( 0.0486111 0.0486111 -0.0000000), wk = 0.0031646 k( 110) = ( 0.0416667 0.0416667 -0.0000000), wk = 0.0031646 k( 111) = ( 0.0347222 0.0347222 -0.0000000), wk = 0.0031646 k( 112) = ( 0.0277778 0.0277778 -0.0000000), wk = 0.0031646 k( 113) = ( 0.0208333 0.0208333 -0.0000000), wk = 0.0031646 k( 114) = ( 0.0138889 0.0138889 -0.0000000), wk = 0.0031646 k( 115) = ( 0.0069444 0.0069444 0.0000000), wk = 0.0031646 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 117) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 118) = ( 0.0000000 0.0000000 0.0185185), wk = 0.0031646 k( 119) = ( 0.0000000 0.0000000 0.0370370), wk = 0.0031646 k( 120) = ( 0.0000000 0.0000000 0.0555556), wk = 0.0031646 k( 121) = ( 0.0000000 0.0000000 0.0740741), wk = 0.0031646 k( 122) = ( 0.0000000 0.0000000 0.0925926), wk = 0.0031646 k( 123) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0031646 k( 124) = ( 0.0000000 0.0000000 0.1296296), wk = 0.0031646 k( 125) = ( 0.0000000 0.0000000 0.1481482), wk = 0.0031646 k( 126) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0031646 k( 127) = ( 0.0000000 0.0000000 0.1851852), wk = 0.0031646 k( 128) = ( 0.0000000 0.0000000 0.2037037), wk = 0.0031646 k( 129) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0031646 k( 130) = ( 0.0000000 0.0000000 0.2407407), wk = 0.0031646 k( 131) = ( 0.0000000 0.0000000 0.2592593), wk = 0.0031646 k( 132) = ( 0.0000000 0.0000000 0.2777778), wk = 0.0031646 k( 133) = ( 0.0000000 0.0000000 0.2962963), wk = 0.0031646 k( 134) = ( 0.0000000 0.0000000 0.3148148), wk = 0.0031646 k( 135) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0031646 k( 136) = ( 0.0000000 0.0000000 0.3518519), wk = 0.0031646 k( 137) = ( 0.0000000 0.0000000 0.3703704), wk = 0.0031646 k( 138) = ( 0.0000000 0.0000000 0.3888889), wk = 0.0031646 k( 139) = ( 0.0000000 0.0000000 0.4074074), wk = 0.0031646 k( 140) = ( 0.0000000 0.0000000 0.4259259), wk = 0.0031646 k( 141) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0031646 k( 142) = ( 0.0000000 0.0000000 0.4629630), wk = 0.0031646 k( 143) = ( 0.0000000 0.0000000 0.4814815), wk = 0.0031646 k( 144) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031646 k( 145) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031646 k( 146) = ( 0.0121951 0.0000000 0.5000000), wk = 0.0031646 k( 147) = ( 0.0243902 0.0000000 0.5000000), wk = 0.0031646 k( 148) = ( 0.0365854 0.0000000 0.5000000), wk = 0.0031646 k( 149) = ( 0.0487805 0.0000000 0.5000000), wk = 0.0031646 k( 150) = ( 0.0609756 -0.0000000 0.5000000), wk = 0.0031646 k( 151) = ( 0.0731707 0.0000000 0.5000000), wk = 0.0031646 k( 152) = ( 0.0853658 -0.0000000 0.5000000), wk = 0.0031646 k( 153) = ( 0.0975610 0.0000000 0.5000000), wk = 0.0031646 k( 154) = ( 0.1097561 0.0000000 0.5000000), wk = 0.0031646 k( 155) = ( 0.1219512 -0.0000000 0.5000000), wk = 0.0031646 k( 156) = ( 0.1341463 0.0000000 0.5000000), wk = 0.0031646 k( 157) = ( 0.1463415 0.0000000 0.5000000), wk = 0.0031646 k( 158) = ( 0.1585366 -0.0000000 0.5000000), wk = 0.0031646 k( 159) = ( 0.1707317 -0.0000000 0.5000000), wk = 0.0031646 k( 160) = ( 0.1829268 -0.0000000 0.5000000), wk = 0.0031646 k( 161) = ( 0.1951219 0.0000000 0.5000000), wk = 0.0031646 k( 162) = ( 0.2073171 -0.0000000 0.5000000), wk = 0.0031646 k( 163) = ( 0.2195122 0.0000000 0.5000000), wk = 0.0031646 k( 164) = ( 0.2317073 -0.0000000 0.5000000), wk = 0.0031646 k( 165) = ( 0.2439024 -0.0000000 0.5000000), wk = 0.0031646 k( 166) = ( 0.2560976 0.0000000 0.5000000), wk = 0.0031646 k( 167) = ( 0.2682927 0.0000000 0.5000000), wk = 0.0031646 k( 168) = ( 0.2804878 0.0000000 0.5000000), wk = 0.0031646 k( 169) = ( 0.2926829 -0.0000000 0.5000000), wk = 0.0031646 k( 170) = ( 0.3048781 0.0000000 0.5000000), wk = 0.0031646 k( 171) = ( 0.3170732 0.0000000 0.5000000), wk = 0.0031646 k( 172) = ( 0.3292683 -0.0000000 0.5000000), wk = 0.0031646 k( 173) = ( 0.3414634 -0.0000000 0.5000000), wk = 0.0031646 k( 174) = ( 0.3536585 -0.0000000 0.5000000), wk = 0.0031646 k( 175) = ( 0.3658537 -0.0000000 0.5000000), wk = 0.0031646 k( 176) = ( 0.3780488 0.0000000 0.5000000), wk = 0.0031646 k( 177) = ( 0.3902439 0.0000000 0.5000000), wk = 0.0031646 k( 178) = ( 0.4024390 0.0000000 0.5000000), wk = 0.0031646 k( 179) = ( 0.4146341 0.0000000 0.5000000), wk = 0.0031646 k( 180) = ( 0.4268293 -0.0000000 0.5000000), wk = 0.0031646 k( 181) = ( 0.4390244 0.0000000 0.5000000), wk = 0.0031646 k( 182) = ( 0.4512195 -0.0000000 0.5000000), wk = 0.0031646 k( 183) = ( 0.4634146 -0.0000000 0.5000000), wk = 0.0031646 k( 184) = ( 0.4756098 -0.0000000 0.5000000), wk = 0.0031646 k( 185) = ( 0.4878049 -0.0000000 0.5000000), wk = 0.0031646 k( 186) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031646 k( 187) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031646 k( 188) = ( 0.4930556 0.0138889 0.5000000), wk = 0.0031646 k( 189) = ( 0.4861111 0.0277778 0.5000000), wk = 0.0031646 k( 190) = ( 0.4791667 0.0416667 0.5000000), wk = 0.0031646 k( 191) = ( 0.4722222 0.0555556 0.5000000), wk = 0.0031646 k( 192) = ( 0.4652778 0.0694444 0.5000000), wk = 0.0031646 k( 193) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0031646 k( 194) = ( 0.4513889 0.0972222 0.5000000), wk = 0.0031646 k( 195) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0031646 k( 196) = ( 0.4375000 0.1250000 0.5000000), wk = 0.0031646 k( 197) = ( 0.4305556 0.1388889 0.5000000), wk = 0.0031646 k( 198) = ( 0.4236111 0.1527778 0.5000000), wk = 0.0031646 k( 199) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0031646 k( 200) = ( 0.4097222 0.1805556 0.5000000), wk = 0.0031646 k( 201) = ( 0.4027778 0.1944444 0.5000000), wk = 0.0031646 k( 202) = ( 0.3958333 0.2083333 0.5000000), wk = 0.0031646 k( 203) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0031646 k( 204) = ( 0.3819444 0.2361111 0.5000000), wk = 0.0031646 k( 205) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0031646 k( 206) = ( 0.3680556 0.2638889 0.5000000), wk = 0.0031646 k( 207) = ( 0.3611111 0.2777778 0.5000000), wk = 0.0031646 k( 208) = ( 0.3541667 0.2916667 0.5000000), wk = 0.0031646 k( 209) = ( 0.3472222 0.3055556 0.5000000), wk = 0.0031646 k( 210) = ( 0.3402778 0.3194444 0.5000000), wk = 0.0031646 k( 211) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0031646 k( 212) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0031646 k( 213) = ( 0.3263889 0.3263889 0.5000000), wk = 0.0031646 k( 214) = ( 0.3194444 0.3194444 0.5000000), wk = 0.0031646 k( 215) = ( 0.3125000 0.3125000 0.5000000), wk = 0.0031646 k( 216) = ( 0.3055556 0.3055556 0.5000000), wk = 0.0031646 k( 217) = ( 0.2986111 0.2986111 0.5000000), wk = 0.0031646 k( 218) = ( 0.2916667 0.2916667 0.5000000), wk = 0.0031646 k( 219) = ( 0.2847222 0.2847222 0.5000000), wk = 0.0031646 k( 220) = ( 0.2777778 0.2777778 0.5000000), wk = 0.0031646 k( 221) = ( 0.2708333 0.2708333 0.5000000), wk = 0.0031646 k( 222) = ( 0.2638889 0.2638889 0.5000000), wk = 0.0031646 k( 223) = ( 0.2569444 0.2569444 0.5000000), wk = 0.0031646 k( 224) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0031646 k( 225) = ( 0.2430556 0.2430556 0.5000000), wk = 0.0031646 k( 226) = ( 0.2361111 0.2361111 0.5000000), wk = 0.0031646 k( 227) = ( 0.2291667 0.2291667 0.5000000), wk = 0.0031646 k( 228) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0031646 k( 229) = ( 0.2152778 0.2152778 0.5000000), wk = 0.0031646 k( 230) = ( 0.2083333 0.2083333 0.5000000), wk = 0.0031646 k( 231) = ( 0.2013889 0.2013889 0.5000000), wk = 0.0031646 k( 232) = ( 0.1944444 0.1944444 0.5000000), wk = 0.0031646 k( 233) = ( 0.1875000 0.1875000 0.5000000), wk = 0.0031646 k( 234) = ( 0.1805556 0.1805556 0.5000000), wk = 0.0031646 k( 235) = ( 0.1736111 0.1736111 0.5000000), wk = 0.0031646 k( 236) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0031646 k( 237) = ( 0.1597222 0.1597222 0.5000000), wk = 0.0031646 k( 238) = ( 0.1527778 0.1527778 0.5000000), wk = 0.0031646 k( 239) = ( 0.1458333 0.1458333 0.5000000), wk = 0.0031646 k( 240) = ( 0.1388889 0.1388889 0.5000000), wk = 0.0031646 k( 241) = ( 0.1319444 0.1319444 0.5000000), wk = 0.0031646 k( 242) = ( 0.1250000 0.1250000 0.5000000), wk = 0.0031646 k( 243) = ( 0.1180556 0.1180556 0.5000000), wk = 0.0031646 k( 244) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0031646 k( 245) = ( 0.1041667 0.1041667 0.5000000), wk = 0.0031646 k( 246) = ( 0.0972222 0.0972222 0.5000000), wk = 0.0031646 k( 247) = ( 0.0902778 0.0902778 0.5000000), wk = 0.0031646 k( 248) = ( 0.0833333 0.0833333 0.5000000), wk = 0.0031646 k( 249) = ( 0.0763889 0.0763889 0.5000000), wk = 0.0031646 k( 250) = ( 0.0694444 0.0694444 0.5000000), wk = 0.0031646 k( 251) = ( 0.0625000 0.0625000 0.5000000), wk = 0.0031646 k( 252) = ( 0.0555556 0.0555556 0.5000000), wk = 0.0031646 k( 253) = ( 0.0486111 0.0486111 0.5000000), wk = 0.0031646 k( 254) = ( 0.0416667 0.0416667 0.5000000), wk = 0.0031646 k( 255) = ( 0.0347222 0.0347222 0.5000000), wk = 0.0031646 k( 256) = ( 0.0277778 0.0277778 0.5000000), wk = 0.0031646 k( 257) = ( 0.0208333 0.0208333 0.5000000), wk = 0.0031646 k( 258) = ( 0.0138889 0.0138889 0.5000000), wk = 0.0031646 k( 259) = ( 0.0069444 0.0069444 0.5000000), wk = 0.0031646 k( 260) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031646 k( 261) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031646 k( 262) = ( 0.5000000 0.0000000 0.4814815), wk = 0.0031646 k( 263) = ( 0.5000000 0.0000000 0.4629630), wk = 0.0031646 k( 264) = ( 0.5000000 0.0000000 0.4444444), wk = 0.0031646 k( 265) = ( 0.5000000 0.0000000 0.4259259), wk = 0.0031646 k( 266) = ( 0.5000000 0.0000000 0.4074074), wk = 0.0031646 k( 267) = ( 0.5000000 0.0000000 0.3888889), wk = 0.0031646 k( 268) = ( 0.5000000 0.0000000 0.3703704), wk = 0.0031646 k( 269) = ( 0.5000000 0.0000000 0.3518519), wk = 0.0031646 k( 270) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0031646 k( 271) = ( 0.5000000 0.0000000 0.3148148), wk = 0.0031646 k( 272) = ( 0.5000000 0.0000000 0.2962963), wk = 0.0031646 k( 273) = ( 0.5000000 0.0000000 0.2777778), wk = 0.0031646 k( 274) = ( 0.5000000 0.0000000 0.2592593), wk = 0.0031646 k( 275) = ( 0.5000000 0.0000000 0.2407407), wk = 0.0031646 k( 276) = ( 0.5000000 0.0000000 0.2222222), wk = 0.0031646 k( 277) = ( 0.5000000 0.0000000 0.2037037), wk = 0.0031646 k( 278) = ( 0.5000000 0.0000000 0.1851852), wk = 0.0031646 k( 279) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0031646 k( 280) = ( 0.5000000 0.0000000 0.1481482), wk = 0.0031646 k( 281) = ( 0.5000000 0.0000000 0.1296296), wk = 0.0031646 k( 282) = ( 0.5000000 0.0000000 0.1111111), wk = 0.0031646 k( 283) = ( 0.5000000 0.0000000 0.0925926), wk = 0.0031646 k( 284) = ( 0.5000000 0.0000000 0.0740741), wk = 0.0031646 k( 285) = ( 0.5000000 0.0000000 0.0555556), wk = 0.0031646 k( 286) = ( 0.5000000 0.0000000 0.0370370), wk = 0.0031646 k( 287) = ( 0.5000000 0.0000000 0.0185185), wk = 0.0031646 k( 288) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0031646 k( 289) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0031646 k( 290) = ( 0.3333333 0.3333333 0.0185185), wk = 0.0031646 k( 291) = ( 0.3333333 0.3333333 0.0370370), wk = 0.0031646 k( 292) = ( 0.3333333 0.3333333 0.0555556), wk = 0.0031646 k( 293) = ( 0.3333333 0.3333333 0.0740741), wk = 0.0031646 k( 294) = ( 0.3333333 0.3333333 0.0925926), wk = 0.0031646 k( 295) = ( 0.3333333 0.3333333 0.1111111), wk = 0.0031646 k( 296) = ( 0.3333333 0.3333333 0.1296296), wk = 0.0031646 k( 297) = ( 0.3333333 0.3333333 0.1481482), wk = 0.0031646 k( 298) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0031646 k( 299) = ( 0.3333333 0.3333333 0.1851852), wk = 0.0031646 k( 300) = ( 0.3333333 0.3333333 0.2037037), wk = 0.0031646 k( 301) = ( 0.3333333 0.3333333 0.2222222), wk = 0.0031646 k( 302) = ( 0.3333333 0.3333333 0.2407407), wk = 0.0031646 k( 303) = ( 0.3333333 0.3333333 0.2592593), wk = 0.0031646 k( 304) = ( 0.3333333 0.3333333 0.2777778), wk = 0.0031646 k( 305) = ( 0.3333333 0.3333333 0.2962963), wk = 0.0031646 k( 306) = ( 0.3333333 0.3333333 0.3148148), wk = 0.0031646 k( 307) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0031646 k( 308) = ( 0.3333333 0.3333333 0.3518519), wk = 0.0031646 k( 309) = ( 0.3333333 0.3333333 0.3703704), wk = 0.0031646 k( 310) = ( 0.3333333 0.3333333 0.3888889), wk = 0.0031646 k( 311) = ( 0.3333333 0.3333333 0.4074074), wk = 0.0031646 k( 312) = ( 0.3333333 0.3333333 0.4259259), wk = 0.0031646 k( 313) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0031646 k( 314) = ( 0.3333333 0.3333333 0.4629630), wk = 0.0031646 k( 315) = ( 0.3333333 0.3333333 0.4814815), wk = 0.0031646 k( 316) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0031646 Dense grid: 21751 G-vectors FFT dimensions: ( 36, 36, 45) Smooth grid: 16781 G-vectors FFT dimensions: ( 32, 32, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 120, 26) NL pseudopotentials 0.09 Mb ( 60, 102) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.00 Mb ( 607) G-vector shells 0.00 Mb ( 314) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 120, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.08 Mb ( 102, 2, 26) The potential is recalculated from file : ./Te.save/charge-density.dat Starting wfc are 24 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.5 secs Computing kpt #: 2 total cpu time spent up to now is 1.8 secs Computing kpt #: 3 total cpu time spent up to now is 2.2 secs Computing kpt #: 4 total cpu time spent up to now is 2.6 secs Computing kpt #: 5 total cpu time spent up to now is 3.0 secs Computing kpt #: 6 total cpu time spent up to now is 3.3 secs Computing kpt #: 7 total cpu time spent up to now is 3.5 secs Computing kpt #: 8 total cpu time spent up to now is 3.8 secs Computing kpt #: 9 total cpu time spent up to now is 4.0 secs Computing kpt #: 10 total cpu time spent up to now is 4.3 secs Computing kpt #: 11 total cpu time spent up to now is 4.5 secs Computing kpt #: 12 total cpu time spent up to now is 4.7 secs Computing kpt #: 13 total cpu time spent up to now is 5.0 secs Computing kpt #: 14 total cpu time spent up to now is 5.2 secs Computing kpt #: 15 total cpu time spent up to now is 5.4 secs Computing kpt #: 16 total cpu time spent up to now is 5.6 secs Computing kpt #: 17 total cpu time spent up to now is 5.8 secs Computing kpt #: 18 total cpu time spent up to now is 6.1 secs Computing kpt #: 19 total cpu time spent up to now is 6.3 secs Computing kpt #: 20 total cpu time spent up to now is 6.5 secs Computing kpt #: 21 total cpu time spent up to now is 6.7 secs Computing kpt #: 22 total cpu time spent up to now is 6.9 secs Computing kpt #: 23 total cpu time spent up to now is 7.1 secs Computing kpt #: 24 total cpu time spent up to now is 7.2 secs Computing kpt #: 25 total cpu time spent up to now is 7.4 secs Computing kpt #: 26 total cpu time spent up to now is 7.6 secs Computing kpt #: 27 total cpu time spent up to now is 7.8 secs Computing kpt #: 28 total cpu time spent up to now is 8.0 secs Computing kpt #: 29 total cpu time spent up to now is 8.2 secs Computing kpt #: 30 total cpu time spent up to now is 8.4 secs Computing kpt #: 31 total cpu time spent up to now is 8.5 secs Computing kpt #: 32 total cpu time spent up to now is 8.7 secs Computing kpt #: 33 total cpu time spent up to now is 8.9 secs Computing kpt #: 34 total cpu time spent up to now is 9.1 secs Computing kpt #: 35 total cpu time spent up to now is 9.2 secs Computing kpt #: 36 total cpu time spent up to now is 9.4 secs Computing kpt #: 37 total cpu time spent up to now is 9.6 secs Computing kpt #: 38 total cpu time spent up to now is 9.8 secs Computing kpt #: 39 total cpu time spent up to now is 10.0 secs Computing kpt #: 40 total cpu time spent up to now is 10.1 secs Computing kpt #: 41 total cpu time spent up to now is 10.3 secs Computing kpt #: 42 total cpu time spent up to now is 10.5 secs Computing kpt #: 43 total cpu time spent up to now is 10.6 secs Computing kpt #: 44 total cpu time spent up to now is 10.8 secs Computing kpt #: 45 total cpu time spent up to now is 11.0 secs Computing kpt #: 46 total cpu time spent up to now is 11.2 secs Computing kpt #: 47 total cpu time spent up to now is 11.3 secs Computing kpt #: 48 total cpu time spent up to now is 11.5 secs Computing kpt #: 49 total cpu time spent up to now is 11.7 secs Computing kpt #: 50 total cpu time spent up to now is 11.9 secs Computing kpt #: 51 total cpu time spent up to now is 12.0 secs Computing kpt #: 52 total cpu time spent up to now is 12.2 secs Computing kpt #: 53 total cpu time spent up to now is 12.4 secs Computing kpt #: 54 total cpu time spent up to now is 12.6 secs Computing kpt #: 55 total cpu time spent up to now is 12.8 secs Computing kpt #: 56 total cpu time spent up to now is 12.9 secs Computing kpt #: 57 total cpu time spent up to now is 13.1 secs Computing kpt #: 58 total cpu time spent up to now is 13.3 secs Computing kpt #: 59 total cpu time spent up to now is 13.5 secs Computing kpt #: 60 total cpu time spent up to now is 13.7 secs Computing kpt #: 61 total cpu time spent up to now is 13.9 secs Computing kpt #: 62 total cpu time spent up to now is 14.1 secs Computing kpt #: 63 total cpu time spent up to now is 14.3 secs Computing kpt #: 64 total cpu time spent up to now is 14.5 secs Computing kpt #: 65 total cpu time spent up to now is 14.7 secs Computing kpt #: 66 total cpu time spent up to now is 14.9 secs Computing kpt #: 67 total cpu time spent up to now is 15.1 secs Computing kpt #: 68 total cpu time spent up to now is 15.3 secs Computing kpt #: 69 total cpu time spent up to now is 15.5 secs Computing kpt #: 70 total cpu time spent up to now is 15.7 secs Computing kpt #: 71 total cpu time spent up to now is 15.9 secs Computing kpt #: 72 total cpu time spent up to now is 16.1 secs Computing kpt #: 73 total cpu time spent up to now is 16.3 secs Computing kpt #: 74 total cpu time spent up to now is 16.5 secs Computing kpt #: 75 total cpu time spent up to now is 16.7 secs Computing kpt #: 76 total cpu time spent up to now is 16.9 secs Computing kpt #: 77 total cpu time spent up to now is 17.1 secs Computing kpt #: 78 total cpu time spent up to now is 17.4 secs Computing kpt #: 79 total cpu time spent up to now is 17.6 secs Computing kpt #: 80 total cpu time spent up to now is 17.8 secs Computing kpt #: 81 total cpu time spent up to now is 18.0 secs Computing kpt #: 82 total cpu time spent up to now is 18.2 secs Computing kpt #: 83 total cpu time spent up to now is 18.4 secs Computing kpt #: 84 total cpu time spent up to now is 18.6 secs Computing kpt #: 85 total cpu time spent up to now is 18.9 secs Computing kpt #: 86 total cpu time spent up to now is 19.1 secs Computing kpt #: 87 total cpu time spent up to now is 19.3 secs Computing kpt #: 88 total cpu time spent up to now is 19.7 secs Computing kpt #: 89 total cpu time spent up to now is 19.9 secs Computing kpt #: 90 total cpu time spent up to now is 20.2 secs Computing kpt #: 91 total cpu time spent up to now is 20.4 secs Computing kpt #: 92 total cpu time spent up to now is 20.6 secs Computing kpt #: 93 total cpu time spent up to now is 20.8 secs Computing kpt #: 94 total cpu time spent up to now is 21.0 secs Computing kpt #: 95 total cpu time spent up to now is 21.3 secs Computing kpt #: 96 total cpu time spent up to now is 21.5 secs Computing kpt #: 97 total cpu time spent up to now is 21.7 secs Computing kpt #: 98 total cpu time spent up to now is 22.0 secs Computing kpt #: 99 total cpu time spent up to now is 22.2 secs Computing kpt #: 100 total cpu time spent up to now is 22.5 secs Computing kpt #: 101 total cpu time spent up to now is 22.7 secs Computing kpt #: 102 total cpu time spent up to now is 22.9 secs Computing kpt #: 103 total cpu time spent up to now is 23.2 secs Computing kpt #: 104 total cpu time spent up to now is 23.4 secs Computing kpt #: 105 total cpu time spent up to now is 23.7 secs Computing kpt #: 106 total cpu time spent up to now is 24.0 secs Computing kpt #: 107 total cpu time spent up to now is 24.3 secs Computing kpt #: 108 total cpu time spent up to now is 24.5 secs Computing kpt #: 109 total cpu time spent up to now is 24.8 secs Computing kpt #: 110 total cpu time spent up to now is 25.1 secs Computing kpt #: 111 total cpu time spent up to now is 25.4 secs Computing kpt #: 112 total cpu time spent up to now is 25.7 secs Computing kpt #: 113 total cpu time spent up to now is 26.0 secs Computing kpt #: 114 total cpu time spent up to now is 26.4 secs Computing kpt #: 115 total cpu time spent up to now is 26.7 secs Computing kpt #: 116 total cpu time spent up to now is 26.9 secs Computing kpt #: 117 total cpu time spent up to now is 27.1 secs Computing kpt #: 118 total cpu time spent up to now is 27.5 secs Computing kpt #: 119 total cpu time spent up to now is 27.8 secs Computing kpt #: 120 total cpu time spent up to now is 28.1 secs Computing kpt #: 121 total cpu time spent up to now is 28.3 secs Computing kpt #: 122 total cpu time spent up to now is 28.5 secs Computing kpt #: 123 total cpu time spent up to now is 28.8 secs Computing kpt #: 124 total cpu time spent up to now is 29.0 secs Computing kpt #: 125 total cpu time spent up to now is 29.2 secs Computing kpt #: 126 total cpu time spent up to now is 29.4 secs Computing kpt #: 127 total cpu time spent up to now is 29.6 secs Computing kpt #: 128 total cpu time spent up to now is 29.8 secs Computing kpt #: 129 total cpu time spent up to now is 30.0 secs Computing kpt #: 130 total cpu time spent up to now is 30.2 secs Computing kpt #: 131 total cpu time spent up to now is 30.5 secs Computing kpt #: 132 total cpu time spent up to now is 30.7 secs Computing kpt #: 133 total cpu time spent up to now is 30.9 secs Computing kpt #: 134 total cpu time spent up to now is 31.0 secs Computing kpt #: 135 total cpu time spent up to now is 31.3 secs Computing kpt #: 136 total cpu time spent up to now is 31.5 secs Computing kpt #: 137 total cpu time spent up to now is 31.7 secs Computing kpt #: 138 total cpu time spent up to now is 31.9 secs Computing kpt #: 139 total cpu time spent up to now is 32.1 secs Computing kpt #: 140 total cpu time spent up to now is 32.3 secs Computing kpt #: 141 total cpu time spent up to now is 32.5 secs Computing kpt #: 142 total cpu time spent up to now is 32.7 secs Computing kpt #: 143 total cpu time spent up to now is 33.0 secs Computing kpt #: 144 total cpu time spent up to now is 33.2 secs Computing kpt #: 145 total cpu time spent up to now is 33.4 secs Computing kpt #: 146 total cpu time spent up to now is 33.6 secs Computing kpt #: 147 total cpu time spent up to now is 33.9 secs Computing kpt #: 148 total cpu time spent up to now is 34.1 secs Computing kpt #: 149 total cpu time spent up to now is 34.3 secs Computing kpt #: 150 total cpu time spent up to now is 34.5 secs Computing kpt #: 151 total cpu time spent up to now is 34.7 secs Computing kpt #: 152 total cpu time spent up to now is 35.0 secs Computing kpt #: 153 total cpu time spent up to now is 35.2 secs Computing kpt #: 154 total cpu time spent up to now is 35.4 secs Computing kpt #: 155 total cpu time spent up to now is 38.9 secs Computing kpt #: 156 total cpu time spent up to now is 39.2 secs Computing kpt #: 157 total cpu time spent up to now is 39.4 secs Computing kpt #: 158 total cpu time spent up to now is 39.6 secs Computing kpt #: 159 total cpu time spent up to now is 39.9 secs Computing kpt #: 160 total cpu time spent up to now is 40.1 secs Computing kpt #: 161 total cpu time spent up to now is 40.3 secs Computing kpt #: 162 total cpu time spent up to now is 40.6 secs Computing kpt #: 163 total cpu time spent up to now is 40.8 secs Computing kpt #: 164 total cpu time spent up to now is 41.0 secs Computing kpt #: 165 total cpu time spent up to now is 41.2 secs Computing kpt #: 166 total cpu time spent up to now is 41.4 secs Computing kpt #: 167 total cpu time spent up to now is 41.6 secs Computing kpt #: 168 total cpu time spent up to now is 41.8 secs Computing kpt #: 169 total cpu time spent up to now is 42.0 secs Computing kpt #: 170 total cpu time spent up to now is 42.2 secs Computing kpt #: 171 total cpu time spent up to now is 42.4 secs Computing kpt #: 172 total cpu time spent up to now is 42.6 secs Computing kpt #: 173 total cpu time spent up to now is 42.8 secs Computing kpt #: 174 total cpu time spent up to now is 43.0 secs Computing kpt #: 175 total cpu time spent up to now is 43.2 secs Computing kpt #: 176 total cpu time spent up to now is 43.5 secs Computing kpt #: 177 total cpu time spent up to now is 43.7 secs Computing kpt #: 178 total cpu time spent up to now is 43.9 secs Computing kpt #: 179 total cpu time spent up to now is 44.1 secs Computing kpt #: 180 total cpu time spent up to now is 44.3 secs Computing kpt #: 181 total cpu time spent up to now is 44.5 secs Computing kpt #: 182 total cpu time spent up to now is 44.7 secs Computing kpt #: 183 total cpu time spent up to now is 44.9 secs Computing kpt #: 184 total cpu time spent up to now is 45.1 secs Computing kpt #: 185 total cpu time spent up to now is 45.3 secs Computing kpt #: 186 total cpu time spent up to now is 45.5 secs Computing kpt #: 187 total cpu time spent up to now is 45.7 secs Computing kpt #: 188 total cpu time spent up to now is 45.9 secs Computing kpt #: 189 total cpu time spent up to now is 46.1 secs Computing kpt #: 190 total cpu time spent up to now is 46.3 secs Computing kpt #: 191 total cpu time spent up to now is 46.5 secs Computing kpt #: 192 total cpu time spent up to now is 46.8 secs Computing kpt #: 193 total cpu time spent up to now is 47.0 secs Computing kpt #: 194 total cpu time spent up to now is 47.2 secs Computing kpt #: 195 total cpu time spent up to now is 47.4 secs Computing kpt #: 196 total cpu time spent up to now is 47.6 secs Computing kpt #: 197 total cpu time spent up to now is 47.9 secs Computing kpt #: 198 total cpu time spent up to now is 48.1 secs Computing kpt #: 199 total cpu time spent up to now is 48.3 secs Computing kpt #: 200 total cpu time spent up to now is 48.5 secs Computing kpt #: 201 total cpu time spent up to now is 48.7 secs Computing kpt #: 202 total cpu time spent up to now is 48.9 secs Computing kpt #: 203 total cpu time spent up to now is 49.1 secs Computing kpt #: 204 total cpu time spent up to now is 49.3 secs Computing kpt #: 205 total cpu time spent up to now is 49.5 secs Computing kpt #: 206 total cpu time spent up to now is 49.8 secs Computing kpt #: 207 total cpu time spent up to now is 50.0 secs Computing kpt #: 208 total cpu time spent up to now is 50.3 secs Computing kpt #: 209 total cpu time spent up to now is 50.5 secs Computing kpt #: 210 total cpu time spent up to now is 50.7 secs Computing kpt #: 211 total cpu time spent up to now is 51.0 secs Computing kpt #: 212 total cpu time spent up to now is 51.2 secs Computing kpt #: 213 total cpu time spent up to now is 51.5 secs Computing kpt #: 214 total cpu time spent up to now is 51.7 secs Computing kpt #: 215 total cpu time spent up to now is 51.9 secs Computing kpt #: 216 total cpu time spent up to now is 52.2 secs Computing kpt #: 217 total cpu time spent up to now is 52.4 secs Computing kpt #: 218 total cpu time spent up to now is 52.6 secs Computing kpt #: 219 total cpu time spent up to now is 52.8 secs Computing kpt #: 220 total cpu time spent up to now is 53.1 secs Computing kpt #: 221 total cpu time spent up to now is 53.3 secs Computing kpt #: 222 total cpu time spent up to now is 53.5 secs Computing kpt #: 223 total cpu time spent up to now is 53.7 secs Computing kpt #: 224 total cpu time spent up to now is 53.9 secs Computing kpt #: 225 total cpu time spent up to now is 54.1 secs Computing kpt #: 226 total cpu time spent up to now is 54.3 secs Computing kpt #: 227 total cpu time spent up to now is 54.5 secs Computing kpt #: 228 total cpu time spent up to now is 54.7 secs Computing kpt #: 229 total cpu time spent up to now is 54.9 secs Computing kpt #: 230 total cpu time spent up to now is 55.2 secs Computing kpt #: 231 total cpu time spent up to now is 55.4 secs Computing kpt #: 232 total cpu time spent up to now is 55.6 secs Computing kpt #: 233 total cpu time spent up to now is 55.8 secs Computing kpt #: 234 total cpu time spent up to now is 56.0 secs Computing kpt #: 235 total cpu time spent up to now is 56.2 secs Computing kpt #: 236 total cpu time spent up to now is 56.4 secs Computing kpt #: 237 total cpu time spent up to now is 56.6 secs Computing kpt #: 238 total cpu time spent up to now is 56.9 secs Computing kpt #: 239 total cpu time spent up to now is 57.1 secs Computing kpt #: 240 total cpu time spent up to now is 57.3 secs Computing kpt #: 241 total cpu time spent up to now is 57.5 secs Computing kpt #: 242 total cpu time spent up to now is 57.8 secs Computing kpt #: 243 total cpu time spent up to now is 58.0 secs Computing kpt #: 244 total cpu time spent up to now is 58.2 secs Computing kpt #: 245 total cpu time spent up to now is 58.4 secs Computing kpt #: 246 total cpu time spent up to now is 58.7 secs Computing kpt #: 247 total cpu time spent up to now is 58.9 secs Computing kpt #: 248 total cpu time spent up to now is 59.1 secs Computing kpt #: 249 total cpu time spent up to now is 59.3 secs Computing kpt #: 250 total cpu time spent up to now is 59.6 secs Computing kpt #: 251 total cpu time spent up to now is 59.8 secs Computing kpt #: 252 total cpu time spent up to now is 60.0 secs Computing kpt #: 253 total cpu time spent up to now is 60.2 secs Computing kpt #: 254 total cpu time spent up to now is 60.4 secs Computing kpt #: 255 total cpu time spent up to now is 60.7 secs Computing kpt #: 256 total cpu time spent up to now is 60.9 secs Computing kpt #: 257 total cpu time spent up to now is 61.1 secs Computing kpt #: 258 total cpu time spent up to now is 61.3 secs Computing kpt #: 259 total cpu time spent up to now is 61.5 secs Computing kpt #: 260 total cpu time spent up to now is 61.8 secs Computing kpt #: 261 total cpu time spent up to now is 62.0 secs Computing kpt #: 262 total cpu time spent up to now is 62.2 secs Computing kpt #: 263 total cpu time spent up to now is 62.4 secs Computing kpt #: 264 total cpu time spent up to now is 62.6 secs Computing kpt #: 265 total cpu time spent up to now is 62.8 secs Computing kpt #: 266 total cpu time spent up to now is 63.0 secs Computing kpt #: 267 total cpu time spent up to now is 63.2 secs Computing kpt #: 268 total cpu time spent up to now is 63.3 secs Computing kpt #: 269 total cpu time spent up to now is 63.5 secs Computing kpt #: 270 total cpu time spent up to now is 63.7 secs Computing kpt #: 271 total cpu time spent up to now is 63.9 secs Computing kpt #: 272 total cpu time spent up to now is 64.1 secs Computing kpt #: 273 total cpu time spent up to now is 64.3 secs Computing kpt #: 274 total cpu time spent up to now is 64.4 secs Computing kpt #: 275 total cpu time spent up to now is 64.6 secs Computing kpt #: 276 total cpu time spent up to now is 64.8 secs Computing kpt #: 277 total cpu time spent up to now is 65.0 secs Computing kpt #: 278 total cpu time spent up to now is 65.1 secs Computing kpt #: 279 total cpu time spent up to now is 65.3 secs Computing kpt #: 280 total cpu time spent up to now is 65.5 secs Computing kpt #: 281 total cpu time spent up to now is 65.7 secs Computing kpt #: 282 total cpu time spent up to now is 65.8 secs Computing kpt #: 283 total cpu time spent up to now is 66.0 secs Computing kpt #: 284 total cpu time spent up to now is 66.2 secs Computing kpt #: 285 total cpu time spent up to now is 66.4 secs Computing kpt #: 286 total cpu time spent up to now is 66.5 secs Computing kpt #: 287 total cpu time spent up to now is 66.7 secs Computing kpt #: 288 total cpu time spent up to now is 66.9 secs Computing kpt #: 289 total cpu time spent up to now is 67.1 secs Computing kpt #: 290 total cpu time spent up to now is 67.2 secs Computing kpt #: 291 total cpu time spent up to now is 67.5 secs Computing kpt #: 292 total cpu time spent up to now is 67.6 secs Computing kpt #: 293 total cpu time spent up to now is 67.8 secs Computing kpt #: 294 total cpu time spent up to now is 68.0 secs Computing kpt #: 295 total cpu time spent up to now is 68.2 secs Computing kpt #: 296 total cpu time spent up to now is 68.4 secs Computing kpt #: 297 total cpu time spent up to now is 68.7 secs Computing kpt #: 298 total cpu time spent up to now is 68.9 secs Computing kpt #: 299 total cpu time spent up to now is 69.1 secs Computing kpt #: 300 total cpu time spent up to now is 69.3 secs Computing kpt #: 301 total cpu time spent up to now is 69.5 secs Computing kpt #: 302 total cpu time spent up to now is 69.7 secs Computing kpt #: 303 total cpu time spent up to now is 69.9 secs Computing kpt #: 304 total cpu time spent up to now is 70.1 secs Computing kpt #: 305 total cpu time spent up to now is 70.4 secs Computing kpt #: 306 total cpu time spent up to now is 70.9 secs Computing kpt #: 307 total cpu time spent up to now is 71.2 secs Computing kpt #: 308 total cpu time spent up to now is 71.7 secs Computing kpt #: 309 total cpu time spent up to now is 72.0 secs Computing kpt #: 310 total cpu time spent up to now is 72.3 secs Computing kpt #: 311 total cpu time spent up to now is 72.6 secs Computing kpt #: 312 total cpu time spent up to now is 72.8 secs Computing kpt #: 313 total cpu time spent up to now is 73.1 secs Computing kpt #: 314 total cpu time spent up to now is 73.4 secs Computing kpt #: 315 total cpu time spent up to now is 73.6 secs Computing kpt #: 316 total cpu time spent up to now is 73.8 secs ethr = 5.56E-08, avg # of iterations = 18.9 total cpu time spent up to now is 73.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -7.5894 -7.5894 -4.2863 -4.2863 -4.2851 -4.2851 2.7995 2.7995 3.0095 3.0095 3.4523 3.4523 4.3411 4.3411 4.4051 4.4051 5.1864 5.1864 6.6262 6.6262 7.3028 7.3028 7.7975 7.7975 11.0284 11.0293 k = 0.0122 0.0070-0.0000 ( 2101 PWs) bands (ev): -7.5883 -7.5883 -4.2864 -4.2863 -4.2854 -4.2846 2.7674 2.8171 3.0027 3.0036 3.4193 3.4719 4.3411 4.3474 4.4113 4.4243 5.1800 5.1980 6.6225 6.6274 7.2992 7.2992 7.7890 7.7998 11.0242 11.0274 k = 0.0244 0.0141-0.0000 ( 2101 PWs) bands (ev): -7.5853 -7.5853 -4.2872 -4.2866 -4.2849 -4.2838 2.7233 2.8168 2.9816 2.9889 3.3764 3.4768 4.3377 4.3725 4.4437 4.4615 5.1793 5.2142 6.6164 6.6259 7.2886 7.2889 7.7744 7.7962 11.0173 11.0234 k = 0.0366 0.0211-0.0000 ( 2105 PWs) bands (ev): -7.5802 -7.5802 -4.2887 -4.2875 -4.2837 -4.2823 2.6686 2.7944 2.9479 2.9701 3.3276 3.4690 4.3368 4.4157 4.4828 4.5204 5.1845 5.2342 6.6086 6.6218 7.2711 7.2722 7.7547 7.7874 11.0066 11.0176 k = 0.0488 0.0282-0.0000 ( 2107 PWs) bands (ev): -7.5731 -7.5730 -4.2908 -4.2891 -4.2819 -4.2802 2.6047 2.7483 2.9054 2.9496 3.2763 3.4514 4.3423 4.4699 4.5267 4.5932 5.1957 5.2572 6.5995 6.6153 7.2474 7.2499 7.7307 7.7742 10.9901 11.0057 k = 0.0610 0.0352-0.0000 ( 2107 PWs) bands (ev): -7.5640 -7.5639 -4.2935 -4.2913 -4.2796 -4.2776 2.5330 2.6819 2.8573 2.9258 3.2246 3.4265 4.3551 4.5247 4.5794 4.6722 5.2126 5.2822 6.5901 6.6072 7.2183 7.2234 7.7037 7.7578 10.9654 10.9854 k = 0.0732 0.0422-0.0000 ( 2119 PWs) bands (ev): -7.5529 -7.5527 -4.2969 -4.2941 -4.2767 -4.2744 2.4550 2.6013 2.8057 2.8964 3.1745 3.3960 4.3744 4.5729 4.6414 4.7524 5.2340 5.3079 6.5816 6.5988 7.1851 7.1939 7.6750 7.7392 10.9309 10.9551 k = 0.0854 0.0493-0.0000 ( 2115 PWs) bands (ev): -7.5398 -7.5396 -4.3010 -4.2978 -4.2732 -4.2706 2.3721 2.5118 2.7516 2.8597 3.1270 3.3609 4.3995 4.6157 4.7063 4.8300 5.2580 5.3327 6.5755 6.5925 7.1494 7.1633 7.6456 7.7192 10.8860 10.9136 k = 0.0976 0.0563-0.0000 ( 2115 PWs) bands (ev): -7.5247 -7.5245 -4.3059 -4.3023 -4.2692 -4.2664 2.2860 2.4171 2.6955 2.8158 3.0824 3.3223 4.4289 4.6551 4.7684 4.9015 5.2814 5.3547 6.5734 6.5913 7.1129 7.1332 7.6165 7.6986 10.8308 10.8612 k = 0.1098 0.0634-0.0000 ( 2119 PWs) bands (ev): -7.5077 -7.5075 -4.3117 -4.3077 -4.2647 -4.2616 2.1978 2.3201 2.6380 2.7657 3.0402 3.2807 4.4613 4.6913 4.8245 4.9644 5.2997 5.3716 6.5777 6.5991 7.0775 7.1052 7.5885 7.6780 10.7664 10.7989 k = 0.1220 0.0704-0.0000 ( 2119 PWs) bands (ev): -7.4887 -7.4885 -4.3186 -4.3142 -4.2596 -4.2563 2.1089 2.2226 2.5794 2.7110 2.9996 3.2369 4.4955 4.7240 4.8736 5.0163 5.3084 5.3816 6.5910 6.6188 7.0450 7.0809 7.5622 7.6581 10.6943 10.7282 k = 0.1341 0.0774-0.0000 ( 2119 PWs) bands (ev): -7.4679 -7.4677 -4.3265 -4.3219 -4.2541 -4.2506 2.0203 2.1260 2.5200 2.6532 2.9596 3.1916 4.5303 4.7524 4.9149 5.0550 5.3039 5.3835 6.6153 6.6517 7.0173 7.0616 7.5385 7.6394 10.6161 10.6510 k = 0.1463 0.0845-0.0000 ( 2115 PWs) bands (ev): -7.4452 -7.4450 -4.3357 -4.3308 -4.2481 -4.2443 1.9330 2.0314 2.4603 2.5935 2.9198 3.1453 4.5643 4.7755 4.9478 5.0785 5.2859 5.3782 6.6500 6.6974 6.9961 7.0492 7.5184 7.6229 10.5335 10.5689 k = 0.1585 0.0915-0.0000 ( 2115 PWs) bands (ev): -7.4208 -7.4205 -4.3463 -4.3411 -4.2416 -4.2377 1.8478 1.9396 2.4004 2.5330 2.8798 3.0985 4.5962 4.7917 4.9695 5.0849 5.2579 5.3688 6.6908 6.7524 6.9835 7.0461 7.5035 7.6099 10.4478 10.4835 k = 0.1707 0.0986-0.0000 ( 2115 PWs) bands (ev): -7.3946 -7.3943 -4.3583 -4.3529 -4.2347 -4.2307 1.7653 1.8513 2.3407 2.4724 2.8396 3.0515 4.6234 4.8000 4.9722 5.0775 5.2274 5.3592 6.7304 6.8090 6.9831 7.0559 7.4964 7.6024 10.3602 10.3961 k = 0.1829 0.1056-0.0000 ( 2117 PWs) bands (ev): -7.3666 -7.3663 -4.3718 -4.3662 -4.2274 -4.2233 1.6862 1.7669 2.2813 2.4122 2.7991 3.0049 4.6412 4.8005 4.9420 5.0690 5.2028 5.3519 6.7614 6.8543 7.0011 7.0805 7.5013 7.6036 10.2720 10.3077 k = 0.1951 0.1127-0.0000 ( 2113 PWs) bands (ev): -7.3370 -7.3367 -4.3870 -4.3813 -4.2197 -4.2155 1.6109 1.6869 2.2226 2.3528 2.7585 2.9589 4.6399 4.7989 4.8780 5.0657 5.1884 5.3468 6.7813 6.8785 7.0382 7.1152 7.5240 7.6181 10.1838 10.2193 k = 0.2073 0.1197-0.0000 ( 2105 PWs) bands (ev): -7.3059 -7.3055 -4.4040 -4.3982 -4.2117 -4.2074 1.5398 1.6116 2.1648 2.2945 2.7180 2.9137 4.6092 4.7917 4.8046 5.0644 5.1834 5.3426 6.7925 6.8877 7.0789 7.1499 7.5706 7.6514 10.0964 10.1316 k = 0.2195 0.1267-0.0000 ( 2105 PWs) bands (ev): -7.2732 -7.2728 -4.4227 -4.4168 -4.2035 -4.1991 1.4733 1.5414 2.1079 2.2376 2.6777 2.8695 4.5495 4.6926 4.8186 5.0644 5.1839 5.3383 6.7988 6.8908 7.1088 7.1758 7.6427 7.7078 10.0104 10.0451 k = 0.2317 0.1338-0.0000 ( 2105 PWs) bands (ev): -7.2391 -7.2386 -4.4433 -4.4374 -4.1949 -4.1906 1.4117 1.4765 2.0523 2.1825 2.6378 2.8267 4.4691 4.5851 4.8370 5.0656 5.1863 5.3332 6.8026 6.8918 7.1240 7.1900 7.7365 7.7872 9.9263 9.9605 k = 0.2439 0.1408-0.0000 ( 2105 PWs) bands (ev): -7.2036 -7.2032 -4.4658 -4.4599 -4.1862 -4.1819 1.3552 1.4170 1.9982 2.1292 2.5986 2.7852 4.3751 4.4722 4.8563 5.0675 5.1881 5.3272 6.8054 6.8924 7.1278 7.1935 7.8456 7.8850 9.8444 9.8780 k = 0.2561 0.1479-0.0000 ( 2105 PWs) bands (ev): -7.1670 -7.1665 -4.4902 -4.4843 -4.1774 -4.1730 1.3039 1.3632 1.9456 2.0780 2.5601 2.7455 4.2722 4.3559 4.8748 5.0698 5.1880 5.3206 6.8077 6.8933 7.1242 7.1890 7.9645 7.9959 9.7652 9.7981 k = 0.2683 0.1549-0.0000 ( 2099 PWs) bands (ev): -7.1292 -7.1286 -4.5164 -4.5106 -4.1684 -4.1641 1.2579 1.3150 1.8948 2.0290 2.5226 2.7075 4.1635 4.2378 4.8915 5.0720 5.1854 5.3138 6.8098 6.8947 7.1163 7.1791 8.0891 8.1150 9.6888 9.7209 k = 0.2805 0.1619-0.0000 ( 2099 PWs) bands (ev): -7.0904 -7.0898 -4.5444 -4.5387 -4.1594 -4.1552 1.2172 1.2724 1.8460 1.9826 2.4862 2.6714 4.0511 4.1189 4.9061 5.0741 5.1799 5.3069 6.8118 6.8966 7.1059 7.1657 8.2167 8.2388 9.6155 9.6468 k = 0.2927 0.1690-0.0000 ( 2099 PWs) bands (ev): -7.0508 -7.0502 -4.5741 -4.5685 -4.1504 -4.1463 1.1818 1.2356 1.7994 1.9388 2.4511 2.6374 3.9365 4.0002 4.9183 5.0760 5.1719 5.3002 6.8137 6.8991 7.0940 7.1502 8.3453 8.3648 9.5455 9.5759 k = 0.3049 0.1760-0.0000 ( 2105 PWs) bands (ev): -7.0105 -7.0099 -4.6053 -4.5999 -4.1415 -4.1375 1.1515 1.2042 1.7551 1.8977 2.4174 2.6055 3.8209 3.8825 4.9279 5.0777 5.1618 5.2937 6.8154 6.9019 7.0814 7.1337 8.4735 8.4911 9.4791 9.5084 k = 0.3171 0.1831-0.0000 ( 2109 PWs) bands (ev): -6.9698 -6.9691 -4.6379 -4.6327 -4.1328 -4.1289 1.1263 1.1783 1.7134 1.8596 2.3853 2.5760 3.7052 3.7663 4.9350 5.0791 5.1505 5.2873 6.8171 6.9051 7.0682 7.1168 8.5999 8.6162 9.4163 9.4445 k = 0.3293 0.1901-0.0000 ( 2105 PWs) bands (ev): -6.9288 -6.9281 -4.6717 -4.6667 -4.1242 -4.1205 1.1057 1.1575 1.6745 1.8246 2.3549 2.5490 3.5902 3.6523 4.9398 5.0795 5.1390 5.2808 6.8187 6.9085 7.0546 7.1000 8.7235 8.7388 9.3573 9.3844 k = 0.3415 0.1971-0.0000 ( 2099 PWs) bands (ev): -6.8877 -6.8871 -4.7063 -4.7015 -4.1158 -4.1123 1.0896 1.1415 1.6387 1.7928 2.3266 2.5245 3.4764 3.5409 4.9424 5.0778 5.1293 5.2742 6.8204 6.9120 7.0408 7.0839 8.8432 8.8579 9.3024 9.3284 k = 0.3537 0.2042-0.0000 ( 2103 PWs) bands (ev): -6.8470 -6.8463 -4.7415 -4.7370 -4.1078 -4.1045 1.0776 1.1299 1.6063 1.7643 2.3004 2.5027 3.3646 3.4327 4.9433 5.0723 5.1233 5.2674 6.8222 6.9155 7.0266 7.0687 8.9574 8.9720 9.2520 9.2769 k = 0.3659 0.2112-0.0000 ( 2103 PWs) bands (ev): -6.8068 -6.8062 -4.7769 -4.7726 -4.1002 -4.0971 1.0692 1.1222 1.5776 1.7390 2.2767 2.4839 3.2551 3.3282 4.9429 5.0626 5.1217 5.2604 6.8241 6.9190 7.0122 7.0546 9.0628 9.0791 9.2080 9.2325 k = 0.3780 0.2183-0.0000 ( 2103 PWs) bands (ev): -6.7676 -6.7670 -4.8120 -4.8080 -4.0930 -4.0901 1.0641 1.1177 1.5531 1.7169 2.2559 2.4681 3.1486 3.2277 4.9416 5.0502 5.1233 5.2531 6.8262 6.9225 6.9977 7.0417 9.1308 9.1515 9.2003 9.2197 k = 0.3902 0.2253-0.0000 ( 2091 PWs) bands (ev): -6.7298 -6.7291 -4.8465 -4.8428 -4.0862 -4.0836 1.0616 1.1155 1.5331 1.6979 2.2383 2.4556 3.0455 3.1318 4.9398 5.0366 5.1267 5.2457 6.8287 6.9259 6.9831 7.0300 9.1116 9.1291 9.2835 9.2922 k = 0.4024 0.2323-0.0000 ( 2079 PWs) bands (ev): -6.6937 -6.6931 -4.8797 -4.8763 -4.0800 -4.0776 1.0615 1.1150 1.5182 1.6815 2.2245 2.4465 2.9462 3.0410 4.9378 5.0228 5.1311 5.2381 6.8316 6.9293 6.9688 7.0194 9.0793 9.0955 9.3707 9.3783 k = 0.4146 0.2394-0.0000 ( 2083 PWs) bands (ev): -6.6600 -6.6593 -4.9111 -4.9081 -4.0744 -4.0723 1.0631 1.1152 1.5086 1.6672 2.2152 2.4412 2.8513 2.9557 4.9360 5.0095 5.1361 5.2305 6.8349 6.9326 6.9550 7.0097 9.0493 9.0638 9.4512 9.4580 k = 0.4268 0.2464-0.0000 ( 2081 PWs) bands (ev): -6.6290 -6.6285 -4.9401 -4.9375 -4.0694 -4.0676 1.0662 1.1153 1.5045 1.6544 2.2113 2.4397 2.7612 2.8763 4.9345 4.9968 5.1415 5.2228 6.8387 6.9350 6.9426 7.0008 9.0230 9.0357 9.5232 9.5292 k = 0.4390 0.2535-0.0000 ( 2078 PWs) bands (ev): -6.6015 -6.6010 -4.9661 -4.9639 -4.0651 -4.0636 1.0703 1.1147 1.5059 1.6423 2.2135 2.4424 2.6766 2.8034 4.9337 4.9850 5.1471 5.2151 6.8431 6.9275 6.9409 6.9928 9.0008 9.0115 9.5857 9.5908 k = 0.4512 0.2605-0.0000 ( 2074 PWs) bands (ev): -6.5780 -6.5775 -4.9884 -4.9866 -4.0615 -4.0603 1.0750 1.1131 1.5124 1.6299 2.2228 2.4491 2.5985 2.7372 4.9337 4.9744 5.1530 5.2075 6.8481 6.9158 6.9442 6.9854 8.9827 8.9913 9.6379 9.6421 k = 0.4634 0.2676-0.0000 ( 2070 PWs) bands (ev): -6.5590 -6.5586 -5.0065 -5.0051 -4.0586 -4.0577 1.0803 1.1104 1.5231 1.6167 2.2399 2.4574 2.5301 2.6780 4.9346 4.9649 5.1591 5.2001 6.8539 6.9046 6.9481 6.9786 8.9688 8.9754 9.6793 9.6825 k = 0.4756 0.2746-0.0000 ( 2082 PWs) bands (ev): -6.5450 -6.5447 -5.0197 -5.0188 -4.0565 -4.0559 1.0858 1.1066 1.5370 1.6023 2.2653 2.4416 2.4982 2.6260 4.9366 4.9567 5.1654 5.1928 6.8603 6.8941 6.9522 6.9724 8.9592 8.9636 9.7094 9.7115 k = 0.4878 0.2816-0.0000 ( 2086 PWs) bands (ev): -6.5364 -6.5362 -5.0278 -5.0273 -4.0552 -4.0549 1.0914 1.1020 1.5530 1.5865 2.2992 2.3907 2.5147 2.5814 4.9397 4.9497 5.1720 5.1856 6.8676 6.8844 6.9567 6.9667 8.9539 8.9561 9.7278 9.7289 k = 0.5000 0.2887-0.0000 ( 2090 PWs) bands (ev): -6.5334 -6.5334 -5.0303 -5.0303 -4.0546 -4.0546 1.0969 1.0969 1.5698 1.5698 2.3414 2.3414 2.5441 2.5441 4.9441 4.9441 5.1787 5.1787 6.8756 6.8756 6.9615 6.9615 8.9529 8.9529 9.7343 9.7343 k = 0.5000 0.2887-0.0000 ( 2090 PWs) bands (ev): -6.5334 -6.5334 -5.0303 -5.0303 -4.0546 -4.0546 1.0969 1.0969 1.5698 1.5698 2.3414 2.3414 2.5441 2.5441 4.9441 4.9441 5.1787 5.1787 6.8756 6.8756 6.9615 6.9615 8.9529 8.9529 9.7343 9.7343 k = 0.4931 0.3007-0.0000 ( 2082 PWs) bands (ev): -6.5329 -6.5328 -5.0297 -5.0294 -4.0563 -4.0560 1.0961 1.0995 1.5682 1.5705 2.3411 2.3438 2.5432 2.5469 4.9313 4.9379 5.1626 5.1688 6.8789 6.8918 6.9733 6.9772 8.9594 8.9594 9.7329 9.7331 k = 0.4861 0.3127-0.0000 ( 2086 PWs) bands (ev): -6.5311 -6.5310 -5.0276 -5.0270 -4.0610 -4.0605 1.0973 1.1042 1.5658 1.5704 2.3430 2.3483 2.5441 2.5514 4.9000 4.9132 5.1221 5.1338 6.9024 6.9251 7.0131 7.0184 8.9787 8.9788 9.7287 9.7291 k = 0.4792 0.3248-0.0000 ( 2078 PWs) bands (ev): -6.5282 -6.5280 -5.0239 -5.0231 -4.0688 -4.0679 1.1004 1.1107 1.5627 1.5695 2.3469 2.3550 2.5469 2.5578 4.8519 4.8714 5.0608 5.0770 6.9442 6.9727 7.0782 7.0824 9.0107 9.0108 9.7219 9.7225 k = 0.4722 0.3368-0.0000 ( 2082 PWs) bands (ev): -6.5241 -6.5239 -5.0188 -5.0176 -4.0795 -4.0784 1.1052 1.1193 1.5589 1.5678 2.3530 2.3638 2.5515 2.5660 4.7890 4.8146 4.9833 5.0029 7.0018 7.0333 7.1637 7.1653 9.0547 9.0549 9.7125 9.7133 k = 0.4653 0.3488-0.0000 ( 2074 PWs) bands (ev): -6.5189 -6.5186 -5.0121 -5.0107 -4.0931 -4.0917 1.1119 1.1297 1.5545 1.5655 2.3611 2.3746 2.5578 2.5760 4.7136 4.7452 4.8939 4.9157 7.0726 7.1053 7.2632 7.2644 9.1101 9.1103 9.7005 9.7016 k = 0.4583 0.3608-0.0000 ( 2072 PWs) bands (ev): -6.5127 -6.5123 -5.0040 -5.0023 -4.1095 -4.1079 1.1202 1.1420 1.5498 1.5628 2.3712 2.3875 2.5660 2.5879 4.6279 4.6654 4.7964 4.8195 7.1541 7.1873 7.3723 7.3762 9.1758 9.1761 9.6861 9.6876 k = 0.4514 0.3729-0.0000 ( 2078 PWs) bands (ev): -6.5054 -6.5050 -4.9944 -4.9925 -4.1286 -4.1267 1.1300 1.1562 1.5450 1.5597 2.3832 2.4023 2.5760 2.6016 4.5340 4.5776 4.6937 4.7172 7.2444 7.2775 7.4894 7.4954 9.2506 9.2512 9.6697 9.6718 k = 0.4444 0.3849-0.0000 ( 2082 PWs) bands (ev): -6.4972 -6.4967 -4.9835 -4.9812 -4.1503 -4.1482 1.1413 1.1721 1.5401 1.5565 2.3972 2.4191 2.5877 2.6171 4.4337 4.4835 4.5882 4.6116 7.3418 7.3747 7.6117 7.6196 9.3325 9.3338 9.6521 9.6552 k = 0.4375 0.3969-0.0000 ( 2082 PWs) bands (ev): -6.4881 -6.4876 -4.9711 -4.9686 -4.1745 -4.1720 1.1539 1.1897 1.5354 1.5533 2.4129 2.4377 2.6011 2.6344 4.3288 4.3850 4.4816 4.5043 7.4449 7.4774 7.7371 7.7464 9.4176 9.4205 9.6359 9.6409 k = 0.4306 0.4090-0.0000 ( 2080 PWs) bands (ev): -6.4782 -6.4777 -4.9574 -4.9546 -4.2008 -4.1981 1.1677 1.2089 1.5311 1.5503 2.4303 2.4582 2.6162 2.6536 4.2208 4.2835 4.3750 4.3968 7.5524 7.5845 7.8636 7.8742 9.4923 9.4987 9.6325 9.6414 k = 0.4236 0.4210-0.0000 ( 2092 PWs) bands (ev): -6.4677 -6.4671 -4.9424 -4.9393 -4.2293 -4.2263 1.1823 1.2295 1.5274 1.5475 2.4493 2.4804 2.6329 2.6745 4.1111 4.1805 4.2695 4.2901 7.6632 7.6948 7.9897 8.0012 9.5219 9.5291 9.6806 9.6906 k = 0.4167 0.4330-0.0000 ( 2092 PWs) bands (ev): -6.4565 -6.4560 -4.9261 -4.9227 -4.2596 -4.2563 1.1977 1.2515 1.5243 1.5452 2.4699 2.5043 2.6510 2.6971 4.0008 4.0771 4.1659 4.1853 7.7762 7.8074 8.1138 8.1261 9.5101 9.5151 9.7757 9.7837 k = 0.4097 0.4450-0.0000 ( 2088 PWs) bands (ev): -6.4450 -6.4445 -4.9087 -4.9050 -4.2915 -4.2879 1.2134 1.2746 1.5221 1.5433 2.4919 2.5297 2.6705 2.7215 3.8911 3.9744 4.0650 4.0830 7.8903 7.9212 8.2346 8.2476 9.4843 9.4880 9.8856 9.8927 k = 0.4028 0.4571-0.0000 ( 2092 PWs) bands (ev): -6.4333 -6.4327 -4.8901 -4.8861 -4.3247 -4.3209 1.2293 1.2987 1.5208 1.5419 2.5151 2.5566 2.6913 2.7475 3.7828 3.8733 3.9674 3.9841 8.0043 8.0348 8.3508 8.3644 9.4527 9.4559 10.0017 10.0084 k = 0.3958 0.4691-0.0000 ( 2088 PWs) bands (ev): -6.4214 -6.4208 -4.8703 -4.8661 -4.3590 -4.3549 1.2451 1.3236 1.5204 1.5411 2.5394 2.5847 2.7130 2.7751 3.6767 3.7747 3.8742 3.8894 8.1169 8.1472 8.4611 8.4752 9.4178 9.4208 10.1210 10.1276 k = 0.3889 0.4811-0.0000 ( 2078 PWs) bands (ev): -6.4097 -6.4091 -4.8496 -4.8451 -4.3940 -4.3896 1.2602 1.3489 1.5209 1.5407 2.5646 2.6139 2.7355 2.8043 3.5736 3.6790 3.7863 3.7999 8.2266 8.2569 8.5643 8.5789 9.3807 9.3838 10.2418 10.2484 k = 0.3819 0.4932-0.0000 ( 2072 PWs) bands (ev): -6.3982 -6.3977 -4.8280 -4.8231 -4.4294 -4.4247 1.2745 1.3743 1.5222 1.5406 2.5905 2.6437 2.7585 2.8348 3.4741 3.5867 3.7047 3.7167 8.3321 8.3623 8.6592 8.6742 9.3421 9.3455 10.3625 10.3692 k = 0.3750 0.5052-0.0000 ( 2072 PWs) bands (ev): -6.3874 -6.3869 -4.8054 -4.8003 -4.4649 -4.4599 1.2877 1.3996 1.5239 1.5407 2.6167 2.6737 2.7818 2.8666 3.3790 3.4984 3.6306 3.6411 8.4314 8.4619 8.7444 8.7598 9.3029 9.3068 10.4812 10.4879 k = 0.3681 0.5172-0.0000 ( 2074 PWs) bands (ev): -6.3774 -6.3770 -4.7821 -4.7767 -4.5001 -4.4947 1.2993 1.4243 1.5259 1.5407 2.6430 2.7030 2.8049 2.8994 3.2895 3.4142 3.5654 3.5744 8.5229 8.5537 8.8184 8.8341 9.2642 9.2688 10.5952 10.6017 k = 0.3611 0.5292-0.0000 ( 2070 PWs) bands (ev): -6.3685 -6.3682 -4.7581 -4.7525 -4.5345 -4.5288 1.3091 1.4479 1.5276 1.5403 2.6691 2.7303 2.8276 2.9331 3.2070 3.3348 3.5105 3.5179 8.6043 8.6360 8.8796 8.8951 9.2279 9.2335 10.7002 10.7063 k = 0.3542 0.5413-0.0000 ( 2074 PWs) bands (ev): -6.3611 -6.3608 -4.7335 -4.7276 -4.5678 -4.5618 1.3170 1.4702 1.5285 1.5391 2.6945 2.7536 2.8489 2.9674 3.1344 3.2607 3.4670 3.4727 8.6734 8.7064 8.9258 8.9401 9.1973 9.2035 10.7905 10.7956 k = 0.3472 0.5533-0.0000 ( 2078 PWs) bands (ev): -6.3553 -6.3551 -4.7084 -4.7023 -4.5996 -4.5931 1.3227 1.4904 1.5280 1.5368 2.7189 2.7700 2.8662 3.0016 3.0774 3.1930 3.4361 3.4398 8.7271 8.7621 8.9550 8.9661 9.1768 9.1823 10.8588 10.8623 k = 0.3403 0.5653-0.0000 ( 2082 PWs) bands (ev): -6.3516 -6.3515 -4.6829 -4.6768 -4.6295 -4.6224 1.3262 1.5079 1.5255 1.5331 2.7421 2.7752 2.8746 3.0335 3.0459 3.1347 3.4182 3.4199 8.7616 8.7991 8.9685 8.9738 9.1688 9.1718 10.8995 10.9011 k = 0.3333 0.5774-0.0000 ( 2082 PWs) bands (ev): -6.3503 -6.3503 -4.6585 -4.6556 -4.6556 -4.6446 1.3274 1.5206 1.5206 1.5294 2.7637 2.7637 2.8751 3.0459 3.0459 3.1039 3.4129 3.4129 8.7735 8.8122 8.9725 8.9725 9.1688 9.1688 10.9125 10.9125 k = 0.3333 0.5774-0.0000 ( 2082 PWs) bands (ev): -6.3503 -6.3503 -4.6585 -4.6556 -4.6556 -4.6446 1.3274 1.5206 1.5206 1.5294 2.7637 2.7637 2.8751 3.0459 3.0459 3.1039 3.4129 3.4129 8.7735 8.8122 8.9725 8.9725 9.1688 9.1688 10.9125 10.9125 k = 0.3264 0.5653-0.0000 ( 2086 PWs) bands (ev): -6.3517 -6.3516 -4.6819 -4.6751 -4.6310 -4.6233 1.3262 1.5129 1.5170 1.5363 2.7358 2.7832 2.8777 3.0159 3.0690 3.1254 3.4181 3.4192 8.7626 8.8000 8.9714 8.9735 9.1670 9.1694 10.9023 10.9031 k = 0.3194 0.5533-0.0000 ( 2086 PWs) bands (ev): -6.3561 -6.3559 -4.7036 -4.6962 -4.6050 -4.5973 1.3227 1.5023 1.5067 1.5437 2.7003 2.7991 2.8866 2.9846 3.1044 3.1611 3.4344 3.4357 8.7341 8.7688 8.9699 8.9720 9.1618 9.1655 10.8774 10.8781 k = 0.3125 0.5413-0.0000 ( 2082 PWs) bands (ev): -6.3636 -6.3633 -4.7220 -4.7142 -4.5791 -4.5712 1.3170 1.4889 1.4937 1.5475 2.6651 2.8083 2.9016 2.9671 3.1464 3.2003 3.4602 3.4607 8.6942 8.7265 8.9637 8.9653 9.1504 9.1548 10.8434 10.8434 k = 0.3056 0.5292-0.0000 ( 2086 PWs) bands (ev): -6.3744 -6.3739 -4.7368 -4.7286 -4.5533 -4.5452 1.3092 1.4730 1.4784 1.5473 2.6343 2.8082 2.9224 2.9686 3.1925 3.2419 3.4929 3.4940 8.6475 8.6783 8.9502 8.9516 9.1319 9.1364 10.8028 10.8039 k = 0.2986 0.5172-0.0000 ( 2088 PWs) bands (ev): -6.3886 -6.3880 -4.7479 -4.7394 -4.5278 -4.5195 1.2996 1.4549 1.4611 1.5431 2.6096 2.8011 2.9492 2.9876 3.2416 3.2856 3.5309 3.5343 8.5966 8.6266 8.9288 8.9302 9.1060 9.1103 10.7588 10.7614 k = 0.2917 0.5052-0.0000 ( 2088 PWs) bands (ev): -6.4062 -6.4055 -4.7552 -4.7464 -4.5028 -4.4943 1.2886 1.4354 1.4425 1.5353 2.5920 2.7923 2.9820 3.0193 3.2929 3.3313 3.5739 3.5800 8.5430 8.5728 8.8996 8.9011 9.0729 9.0767 10.7130 10.7170 k = 0.2847 0.4932-0.0000 ( 2092 PWs) bands (ev): -6.4271 -6.4264 -4.7588 -4.7498 -4.4783 -4.4696 1.2765 1.4150 1.4231 1.5243 2.5815 2.7854 3.0207 3.0599 3.3462 3.3788 3.6211 3.6302 8.4879 8.5178 8.8633 8.8649 9.0331 9.0363 10.6665 10.6719 k = 0.2778 0.4811-0.0000 ( 2098 PWs) bands (ev): -6.4513 -6.4505 -4.7588 -4.7495 -4.4544 -4.4456 1.2638 1.3945 1.4035 1.5111 2.5778 2.7822 3.0648 3.1073 3.4010 3.4279 3.6721 3.6843 8.4317 8.4623 8.8204 8.8222 8.9871 8.9895 10.6200 10.6267 k = 0.2708 0.4691-0.0000 ( 2092 PWs) bands (ev): -6.4785 -6.4777 -4.7554 -4.7458 -4.4314 -4.4224 1.2509 1.3747 1.3843 1.4965 2.5803 2.7831 3.1140 3.1605 3.4572 3.4785 3.7264 3.7419 8.3750 8.4064 8.7717 8.7734 8.9355 8.9372 10.5741 10.5821 k = 0.2639 0.4571-0.0000 ( 2092 PWs) bands (ev): -6.5085 -6.5077 -4.7487 -4.7389 -4.4093 -4.4002 1.2381 1.3564 1.3659 1.4815 2.5884 2.7881 3.1678 3.2185 3.5145 3.5303 3.7839 3.8025 8.3180 8.3506 8.7177 8.7191 8.8790 8.8799 10.5293 10.5384 k = 0.2569 0.4450-0.0000 ( 2098 PWs) bands (ev): -6.5411 -6.5402 -4.7391 -4.7292 -4.3882 -4.3790 1.2260 1.3403 1.3490 1.4672 2.6012 2.7970 3.2256 3.2809 3.5728 3.5830 3.8444 3.8661 8.2612 8.2950 8.6590 8.6599 8.8182 8.8183 10.4863 10.4962 k = 0.2500 0.4330-0.0000 ( 2100 PWs) bands (ev): -6.5758 -6.5749 -4.7269 -4.7169 -4.3682 -4.3589 1.2148 1.3272 1.3338 1.4545 2.6180 2.8094 3.2869 3.3471 3.6319 3.6364 3.9077 3.9324 8.2045 8.2398 8.5958 8.5961 8.7530 8.7536 10.4455 10.4560 k = 0.2431 0.4210-0.0000 ( 2100 PWs) bands (ev): -6.6125 -6.6116 -4.7125 -4.7023 -4.3494 -4.3400 1.2048 1.3178 1.3206 1.4443 2.6380 2.8247 3.3511 3.4168 3.6904 3.6917 3.9739 4.0014 8.1482 8.1851 8.5280 8.5287 8.6847 8.6859 10.4073 10.4183 k = 0.2361 0.4090-0.0000 ( 2104 PWs) bands (ev): -6.6508 -6.6499 -4.6962 -4.6859 -4.3318 -4.3224 1.1964 1.3098 1.3127 1.4375 2.6605 2.8425 3.4176 3.4895 3.7446 3.7520 4.0428 4.0730 8.0924 8.1311 8.4559 8.4577 8.6140 8.6156 10.3723 10.3835 k = 0.2292 0.3969-0.0000 ( 2114 PWs) bands (ev): -6.6904 -6.6895 -4.6782 -4.6679 -4.3156 -4.3062 1.1900 1.3017 1.3121 1.4347 2.6849 2.8624 3.4859 3.5647 3.7990 3.8130 4.1145 4.1470 8.0371 8.0776 8.3799 8.3831 8.5414 8.5433 10.3408 10.3521 k = 0.2222 0.3849-0.0000 ( 2106 PWs) bands (ev): -6.7309 -6.7301 -4.6590 -4.6487 -4.3008 -4.2914 1.1859 1.2965 1.3164 1.4364 2.7106 2.8838 3.5553 3.6422 3.8534 3.8746 4.1888 4.2234 7.9823 8.0246 8.3002 8.3050 8.4675 8.4696 10.3133 10.3245 k = 0.2153 0.3729-0.0000 ( 2102 PWs) bands (ev): -6.7722 -6.7714 -4.6389 -4.6285 -4.2875 -4.2781 1.1848 1.2946 1.3256 1.4430 2.7372 2.9065 3.6250 3.7214 3.9077 3.9371 4.2655 4.3020 7.9279 7.9719 8.2171 8.2238 8.3929 8.3948 10.2902 10.3010 k = 0.2083 0.3608-0.0000 ( 2101 PWs) bands (ev): -6.8140 -6.8132 -4.6182 -4.6078 -4.2755 -4.2662 1.1869 1.2961 1.3400 1.4546 2.7643 2.9299 3.6943 3.8015 3.9622 4.0007 4.3447 4.3827 7.8737 7.9193 8.1308 8.1395 8.3184 8.3197 10.2716 10.2821 k = 0.2014 0.3488-0.0000 ( 2101 PWs) bands (ev): -6.8559 -6.8552 -4.5970 -4.5867 -4.2650 -4.2558 1.1927 1.3016 1.3593 1.4715 2.7914 2.9538 3.7624 3.8816 4.0175 4.0657 4.4260 4.4653 7.8194 7.8660 8.0415 8.0526 8.2446 8.2448 10.2580 10.2679 k = 0.1944 0.3368-0.0000 ( 2101 PWs) bands (ev): -6.8979 -6.8972 -4.5757 -4.5654 -4.2560 -4.2469 1.2025 1.3112 1.3838 1.4937 2.8183 2.9779 3.8284 3.9599 4.0746 4.1326 4.5091 4.5494 7.7644 7.8112 7.9499 7.9638 8.1709 8.1725 10.2495 10.2588 k = 0.1875 0.3248-0.0000 ( 2099 PWs) bands (ev): -6.9397 -6.9390 -4.5546 -4.5444 -4.2484 -4.2395 1.2166 1.3252 1.4132 1.5211 2.8447 3.0020 3.8914 4.0334 4.1362 4.2016 4.5938 4.6349 7.7076 7.7533 7.8568 7.8742 8.0987 8.1030 10.2463 10.2548 k = 0.1806 0.3127-0.0000 ( 2091 PWs) bands (ev): -6.9811 -6.9804 -4.5337 -4.5236 -4.2421 -4.2334 1.2352 1.3438 1.4476 1.5537 2.8704 3.0258 3.9510 4.0990 4.2050 4.2730 4.6796 4.7212 7.6472 7.6896 7.7638 7.7862 8.0291 8.0372 10.2484 10.2561 k = 0.1736 0.3007-0.0000 ( 2103 PWs) bands (ev): -7.0219 -7.0213 -4.5133 -4.5033 -4.2372 -4.2287 1.2584 1.3671 1.4868 1.5914 2.8952 3.0492 4.0065 4.1557 4.2811 4.3466 4.7660 4.8079 7.5798 7.6161 7.6745 7.7033 7.9630 7.9764 10.2558 10.2627 k = 0.1667 0.2887-0.0000 ( 2107 PWs) bands (ev): -7.0621 -7.0615 -4.4934 -4.4837 -4.2336 -4.2253 1.2864 1.3954 1.5307 1.6341 2.9189 3.0720 4.0579 4.2056 4.3621 4.4222 4.8524 4.8944 7.5007 7.5311 7.5935 7.6274 7.9013 7.9212 10.2686 10.2746 k = 0.1597 0.2766-0.0000 ( 2107 PWs) bands (ev): -7.1013 -7.1008 -4.4744 -4.4649 -4.2311 -4.2231 1.3193 1.4287 1.5791 1.6816 2.9415 3.0941 4.1050 4.2506 4.4454 4.4993 4.9381 4.9798 7.4099 7.4379 7.5212 7.5557 7.8449 7.8723 10.2867 10.2917 k = 0.1528 0.2646-0.0000 ( 2111 PWs) bands (ev): -7.1397 -7.1391 -4.4562 -4.4469 -4.2298 -4.2220 1.3570 1.4671 1.6320 1.7337 2.9628 3.1155 4.1479 4.2919 4.5291 4.5771 5.0220 5.0634 7.3124 7.3407 7.4537 7.4855 7.7942 7.8295 10.3098 10.3140 k = 0.1458 0.2526-0.0000 ( 2111 PWs) bands (ev): -7.1769 -7.1764 -4.4389 -4.4298 -4.2295 -4.2220 1.3996 1.5105 1.6891 1.7902 2.9829 3.1362 4.1867 4.3300 4.6118 4.6548 5.1031 5.1438 7.2124 7.2422 7.3882 7.4158 7.7492 7.7927 10.3379 10.3410 k = 0.1389 0.2406-0.0000 ( 2111 PWs) bands (ev): -7.2129 -7.2125 -4.4225 -4.4138 -4.2300 -4.2228 1.4470 1.5589 1.7501 1.8509 3.0016 3.1560 4.2216 4.3652 4.6924 4.7314 5.1799 5.2195 7.1128 7.1447 7.3243 7.3470 7.7100 7.7613 10.3705 10.3727 k = 0.1319 0.2285-0.0000 ( 2107 PWs) bands (ev): -7.2477 -7.2473 -4.4072 -4.3988 -4.2314 -4.2246 1.4990 1.6122 1.8149 1.9156 3.0189 3.1751 4.2528 4.3976 4.7697 4.8058 5.2507 5.2888 7.0158 7.0498 7.2626 7.2802 7.6763 7.7350 10.4074 10.4086 k = 0.1250 0.2165-0.0000 ( 2099 PWs) bands (ev): -7.2811 -7.2807 -4.3930 -4.3849 -4.2335 -4.2270 1.5557 1.6704 1.8830 1.9839 3.0350 3.1935 4.2803 4.4273 4.8423 4.8769 5.3134 5.3493 6.9237 6.9597 7.2046 7.2168 7.6478 7.7132 10.4481 10.4483 k = 0.1181 0.2045-0.0000 ( 2099 PWs) bands (ev): -7.3131 -7.3127 -4.3798 -4.3720 -4.2362 -4.2300 1.6167 1.7332 1.9543 2.0555 3.0498 3.2113 4.3043 4.4541 4.9088 4.9430 5.3656 5.3983 6.8387 6.8762 7.1521 7.1585 7.6242 7.6958 10.4913 10.4922 k = 0.1111 0.1925-0.0000 ( 2103 PWs) bands (ev): -7.3435 -7.3432 -4.3676 -4.3602 -4.2394 -4.2335 1.6818 1.8005 2.0284 2.1300 3.0633 3.2286 4.3247 4.4780 4.9673 5.0025 5.4048 5.4333 6.7635 6.8016 7.1069 7.1075 7.6054 7.6824 10.5371 10.5390 k = 0.1042 0.1804-0.0000 ( 2111 PWs) bands (ev): -7.3724 -7.3721 -4.3565 -4.3495 -4.2430 -4.2375 1.7509 1.8720 2.1048 2.2070 3.0758 3.2454 4.3416 4.4989 5.0157 5.0530 5.4292 5.4519 6.7002 6.7375 7.0659 7.0713 7.5914 7.6730 10.5848 10.5878 k = 0.0972 0.1684-0.0000 ( 2111 PWs) bands (ev): -7.3997 -7.3994 -4.3463 -4.3398 -4.2469 -4.2417 1.8234 1.9474 2.1831 2.2860 3.0873 3.2620 4.3551 4.5168 5.0514 5.0916 5.4383 5.4532 6.6502 6.6850 7.0359 7.0469 7.5822 7.6676 10.6338 10.6379 k = 0.0903 0.1564-0.0000 ( 2111 PWs) bands (ev): -7.4252 -7.4250 -4.3372 -4.3310 -4.2510 -4.2461 1.8992 2.0264 2.2628 2.3664 3.0980 3.2786 4.3653 4.5313 5.0715 5.1146 5.4341 5.4388 6.6137 6.6439 7.0193 7.0350 7.5778 7.6659 10.6831 10.6883 k = 0.0833 0.1443-0.0000 ( 2119 PWs) bands (ev): -7.4491 -7.4488 -4.3289 -4.3233 -4.2551 -4.2506 1.9775 2.1085 2.3433 2.4475 3.1082 3.2953 4.3721 4.5422 5.0727 5.1175 5.4127 5.4209 6.5896 6.6133 7.0168 7.0357 7.5785 7.6679 10.7317 10.7380 k = 0.0764 0.1323-0.0000 ( 2115 PWs) bands (ev): -7.4712 -7.4709 -4.3216 -4.3163 -4.2593 -4.2551 2.0581 2.1930 2.4240 2.5283 3.1184 3.3124 4.3757 4.5493 5.0523 5.0971 5.3806 5.4042 6.5762 6.5920 7.0274 7.0480 7.5842 7.6735 10.7786 10.7860 k = 0.0694 0.1203-0.0000 ( 2115 PWs) bands (ev): -7.4914 -7.4912 -4.3150 -4.3103 -4.2633 -4.2596 2.1401 2.2794 2.5039 2.6077 3.1291 3.3302 4.3762 4.5519 5.0097 5.0534 5.3475 5.3870 6.5713 6.5786 7.0491 7.0696 7.5950 7.6825 10.8229 10.8311 k = 0.0625 0.1083-0.0000 ( 2115 PWs) bands (ev): -7.5099 -7.5097 -4.3093 -4.3050 -4.2672 -4.2638 2.2228 2.3667 2.5823 2.6841 3.1413 3.3490 4.3738 4.5496 4.9481 4.9909 5.3157 5.3693 6.5721 6.5728 7.0789 7.0977 7.6106 7.6946 10.8636 10.8723 k = 0.0556 0.0962-0.0000 ( 2111 PWs) bands (ev): -7.5264 -7.5263 -4.3043 -4.3005 -4.2709 -4.2679 2.3053 2.4536 2.6581 2.7553 3.1565 3.3689 4.3689 4.5418 4.8730 4.9154 5.2858 5.3498 6.5713 6.5789 7.1136 7.1297 7.6306 7.7091 10.9002 10.9090 k = 0.0486 0.0842-0.0000 ( 2111 PWs) bands (ev): -7.5411 -7.5410 -4.2999 -4.2966 -4.2743 -4.2716 2.3865 2.5385 2.7300 2.8187 3.1768 3.3899 4.3622 4.5277 4.7906 4.8323 5.2579 5.3280 6.5751 6.5876 7.1501 7.1629 7.6541 7.7255 10.9320 10.9404 k = 0.0417 0.0722-0.0000 ( 2113 PWs) bands (ev): -7.5539 -7.5537 -4.2962 -4.2934 -4.2773 -4.2750 2.4651 2.6192 2.7968 2.8715 3.2043 3.4119 4.3545 4.5068 4.7065 4.7460 5.2327 5.3043 6.5820 6.5975 7.1861 7.1953 7.6799 7.7428 10.9586 10.9665 k = 0.0347 0.0601-0.0000 ( 2117 PWs) bands (ev): -7.5647 -7.5646 -4.2932 -4.2909 -4.2800 -4.2779 2.5399 2.6922 2.8569 2.9125 3.2402 3.4339 4.3470 4.4785 4.6266 4.6606 5.2114 5.2797 6.5907 6.6071 7.2193 7.2252 7.7066 7.7598 10.9801 10.9872 k = 0.0278 0.0481-0.0000 ( 2105 PWs) bands (ev): -7.5736 -7.5735 -4.2906 -4.2889 -4.2821 -4.2804 2.6091 2.7531 2.9091 2.9431 3.2835 3.4542 4.3411 4.4429 4.5566 4.5796 5.1950 5.2556 6.6000 6.6155 7.2482 7.2516 7.7324 7.7752 10.9967 11.0031 k = 0.0208 0.0361-0.0000 ( 2107 PWs) bands (ev): -7.5805 -7.5804 -4.2886 -4.2875 -4.2838 -4.2824 2.6712 2.7961 2.9518 2.9673 3.3308 3.4698 4.3383 4.4034 4.5000 4.5071 5.1842 5.2332 6.6089 6.6220 7.2717 7.2732 7.7556 7.7879 11.0090 11.0146 k = 0.0139 0.0241-0.0000 ( 2103 PWs) bands (ev): -7.5854 -7.5854 -4.2872 -4.2866 -4.2850 -4.2838 2.7247 2.8171 2.9835 2.9880 3.3778 3.4769 4.3392 4.3684 4.4483 4.4562 5.1792 5.2137 6.6166 6.6260 7.2889 7.2893 7.7749 7.7964 11.0180 11.0225 k = 0.0069 0.0120-0.0000 ( 2103 PWs) bands (ev): -7.5884 -7.5884 -4.2864 -4.2863 -4.2854 -4.2846 2.7680 2.8170 3.0031 3.0036 3.4198 3.4717 4.3415 4.3468 4.4112 4.4237 5.1801 5.1978 6.6225 6.6274 7.2993 7.2994 7.7891 7.7999 11.0251 11.0291 k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -7.5894 -7.5894 -4.2863 -4.2863 -4.2851 -4.2851 2.7995 2.7995 3.0095 3.0095 3.4523 3.4523 4.3411 4.3411 4.4051 4.4051 5.1864 5.1864 6.6262 6.6262 7.3028 7.3028 7.7975 7.7975 11.0287 11.0299 k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -7.5894 -7.5894 -4.2863 -4.2863 -4.2851 -4.2851 2.7995 2.7995 3.0095 3.0095 3.4523 3.4523 4.3411 4.3411 4.4051 4.4051 5.1864 5.1864 6.6262 6.6262 7.3028 7.3028 7.7975 7.7975 11.0285 11.0300 k = 0.0000 0.0000 0.0139 ( 2109 PWs) bands (ev): -7.5882 -7.5881 -4.3927 -4.3913 -4.1795 -4.1785 2.7820 2.8169 2.9730 3.0439 3.4168 3.4870 4.3249 4.3595 4.3992 4.4126 5.1803 5.1923 6.6222 6.6268 7.2959 7.3039 7.7929 7.7941 10.9889 10.9955 k = 0.0000 0.0000 0.0278 ( 2115 PWs) bands (ev): -7.5845 -7.5843 -4.4986 -4.4970 -4.0724 -4.0717 2.7642 2.8345 2.9342 3.0759 3.3809 3.5204 4.3111 4.3799 4.3950 4.4214 5.1738 5.1979 6.6146 6.6238 7.2833 7.2992 7.7803 7.7828 10.9516 10.9633 k = 0.0000 0.0000 0.0418 ( 2133 PWs) bands (ev): -7.5784 -7.5780 -4.6037 -4.6020 -3.9653 -3.9648 2.7455 2.8526 2.8934 3.1056 3.3452 3.5523 4.2996 4.3925 4.4023 4.4315 5.1669 5.2032 6.6036 6.6175 7.2652 7.2891 7.7600 7.7640 10.9149 10.9319 k = 0.0000 0.0000 0.0557 ( 2133 PWs) bands (ev): -7.5697 -7.5693 -4.7081 -4.7062 -3.8583 -3.8581 2.7257 2.8507 2.8713 3.1329 3.3101 3.5822 4.2907 4.3921 4.4265 4.4427 5.1597 5.2083 6.5896 6.6081 7.2420 7.2738 7.7324 7.7380 10.8771 10.8991 k = 0.0000 0.0000 0.0696 ( 2126 PWs) bands (ev): -7.5586 -7.5580 -4.8116 -4.8095 -3.7516 -3.7516 2.7041 2.8061 2.8907 3.1577 3.2765 3.6099 4.2844 4.3937 4.4524 4.4548 5.1521 5.2131 6.5727 6.5959 7.2141 7.2538 7.6980 7.7055 10.8371 10.8635 k = 0.0000 0.0000 0.0835 ( 2114 PWs) bands (ev): -7.5450 -7.5443 -4.9140 -4.9118 -3.6457 -3.6454 2.6802 2.7597 2.9110 3.1800 3.2448 3.6350 4.2807 4.3976 4.4677 4.4798 5.1440 5.2176 6.5536 6.5813 7.1819 7.2296 7.6575 7.6671 10.7942 10.8239 k = 0.0000 0.0000 0.0975 ( 2114 PWs) bands (ev): -7.5290 -7.5282 -5.0154 -5.0130 -3.5405 -3.5399 2.6536 2.7119 2.9322 3.1999 3.2158 3.6574 4.2797 4.4037 4.4812 4.5087 5.1354 5.2218 6.5325 6.5646 7.1461 7.2018 7.6116 7.6236 10.7482 10.7801 k = 0.0000 0.0000 0.1114 ( 2114 PWs) bands (ev): -7.5104 -7.5095 -5.1155 -5.1130 -3.4364 -3.4355 2.6238 2.6626 2.9544 3.1899 3.2173 3.6769 4.2813 4.4122 4.4952 4.5388 5.1263 5.2257 6.5101 6.5464 7.1072 7.1710 7.5609 7.5758 10.6994 10.7324 k = 0.0000 0.0000 0.1253 ( 2108 PWs) bands (ev): -7.4894 -7.4884 -5.2143 -5.2117 -3.3335 -3.3324 2.5907 2.6122 2.9776 3.1677 3.2322 3.6933 4.2855 4.4229 4.5094 4.5702 5.1166 5.2292 6.4870 6.5271 7.0658 7.1379 7.5063 7.5244 10.6484 10.6814 k = 0.0000 0.0000 0.1392 ( 2108 PWs) bands (ev): -7.4660 -7.4648 -5.3117 -5.3091 -3.2322 -3.2308 2.5541 2.5608 3.0018 3.1492 3.2447 3.7065 4.2923 4.4360 4.5237 4.6025 5.1063 5.2323 6.4636 6.5071 7.0226 7.1031 7.4485 7.4702 10.5961 10.6283 k = 0.0000 0.0000 0.1532 ( 2108 PWs) bands (ev): -7.4401 -7.4388 -5.4077 -5.4050 -3.1329 -3.1312 2.5088 2.5142 3.0270 3.1346 3.2550 3.7165 4.3014 4.4512 4.5379 4.6358 5.0954 5.2350 6.4406 6.4869 6.9780 7.0672 7.3880 7.4140 10.5433 10.5740 k = 0.0000 0.0000 0.1671 ( 2108 PWs) bands (ev): -7.4117 -7.4104 -5.5022 -5.4994 -3.0358 -3.0339 2.4565 2.4714 3.0532 3.1237 3.2630 3.7233 4.3129 4.4684 4.5518 4.6697 5.0837 5.2372 6.4186 6.4670 6.9326 7.0307 7.3257 7.3564 10.4907 10.5195 k = 0.0000 0.0000 0.1810 ( 2096 PWs) bands (ev): -7.3809 -7.3795 -5.5951 -5.5923 -2.9414 -2.9392 2.4041 2.4264 3.0804 3.1162 3.2689 3.7269 4.3263 4.4874 4.5652 4.7043 5.0712 5.2389 6.3981 6.4477 6.8869 6.9941 7.2620 7.2982 10.4391 10.4659 k = 0.0000 0.0000 0.1949 ( 2096 PWs) bands (ev): -7.3477 -7.3462 -5.6863 -5.6835 -2.8501 -2.8477 2.3522 2.3796 3.1084 3.1119 3.2728 3.7274 4.3417 4.5080 4.5778 4.7393 5.0580 5.2399 6.3798 6.4295 6.8414 6.9580 7.1975 7.2400 10.3892 10.4137 k = 0.0000 0.0000 0.2088 ( 2096 PWs) bands (ev): -7.3121 -7.3105 -5.7759 -5.7730 -2.7623 -2.7597 2.3011 2.3318 3.1104 3.1373 3.2748 3.7249 4.3586 4.5299 4.5894 4.7745 5.0440 5.2401 6.3640 6.4128 6.7965 6.9228 7.1329 7.1823 10.3415 10.3636 k = 0.0000 0.0000 0.2228 ( 2102 PWs) bands (ev): -7.2741 -7.2723 -5.8637 -5.8608 -2.6785 -2.6758 2.2513 2.2837 3.1113 3.1669 3.2751 3.7196 4.3769 4.5528 4.5999 4.8097 5.0292 5.2396 6.3512 6.3978 6.7526 6.8889 7.0684 7.1258 10.2964 10.3162 k = 0.0000 0.0000 0.2367 ( 2102 PWs) bands (ev): -7.2337 -7.2318 -5.9497 -5.9467 -2.5993 -2.5965 2.2033 2.2362 3.1143 3.1972 3.2738 3.7114 4.3962 4.5766 4.6088 4.8448 5.0135 5.2380 6.3419 6.3848 6.7101 6.8568 7.0046 7.0711 10.2544 10.2718 k = 0.0000 0.0000 0.2506 ( 2102 PWs) bands (ev): -7.1908 -7.1889 -6.0338 -6.0309 -2.5251 -2.5223 2.1576 2.1899 3.1191 3.2280 3.2711 3.7006 4.4163 4.6009 4.6161 4.8796 4.9971 5.2354 6.3363 6.3742 6.6692 6.8269 6.9420 7.0186 10.2156 10.2309 k = 0.0000 0.0000 0.2645 ( 2090 PWs) bands (ev): -7.1457 -7.1436 -6.1160 -6.1131 -2.4566 -2.4538 2.1149 2.1456 3.1253 3.2592 3.2670 3.6872 4.4370 4.6216 4.6256 4.9137 4.9800 5.2315 6.3348 6.3662 6.6302 6.7996 6.8808 6.9689 10.1805 10.1936 k = 0.0000 0.0000 0.2785 ( 2090 PWs) bands (ev): -7.0981 -7.0960 -6.1963 -6.1934 -2.3942 -2.3916 2.0757 2.1040 3.1327 3.2618 3.2908 3.6715 4.4578 4.6250 4.6505 4.9471 4.9621 5.2263 6.3377 6.3608 6.5934 6.7753 6.8214 6.9224 10.1491 10.1603 k = 0.0000 0.0000 0.2924 ( 2090 PWs) bands (ev): -7.0483 -7.0461 -6.2746 -6.2717 -2.3387 -2.3362 2.0406 2.0659 3.1412 3.2555 3.3225 3.6535 4.4786 4.6262 4.6754 4.9434 4.9793 5.2195 6.3449 6.3583 6.5589 6.7544 6.7642 6.8797 10.1217 10.1310 k = 0.0000 0.0000 0.3063 ( 2084 PWs) bands (ev): -6.9961 -6.9938 -6.3509 -6.3480 -2.2905 -2.2883 2.0101 2.0320 3.1504 3.2482 3.3543 3.6334 4.4990 4.6252 4.7001 4.9241 5.0103 5.2110 6.3567 6.3588 6.5268 6.7095 6.7374 6.8412 10.0984 10.1060 k = 0.0000 0.0000 0.3202 ( 2072 PWs) bands (ev): -6.9416 -6.9392 -6.4251 -6.4223 -2.2502 -2.2483 1.9848 2.0028 3.1602 3.2401 3.3858 3.6114 4.5187 4.6218 4.7246 4.9042 5.0397 5.2006 6.3623 6.3731 6.4973 6.6576 6.7247 6.8073 10.0794 10.0852 k = 0.0000 0.0000 0.3342 ( 2078 PWs) bands (ev): -6.8848 -6.8823 -6.4973 -6.4945 -2.2182 -2.2167 1.9652 1.9789 3.1704 3.2313 3.4171 3.5876 4.5374 4.6160 4.7487 4.8836 5.0673 5.1882 6.3688 6.3940 6.4704 6.6087 6.7165 6.7782 10.0646 10.0689 k = 0.0000 0.0000 0.3481 ( 2078 PWs) bands (ev): -6.8257 -6.8232 -6.5673 -6.5646 -2.1950 -2.1940 1.9515 1.9608 3.1808 3.2218 3.4479 3.5621 4.5549 4.6079 4.7725 4.8625 5.0930 5.1737 6.3784 6.4194 6.4463 6.5632 6.7134 6.7544 10.0542 10.0570 k = 0.0000 0.0000 0.3620 ( 2096 PWs) bands (ev): -6.7644 -6.7619 -6.6352 -6.6325 -2.1808 -2.1803 1.9441 1.9488 3.1913 3.2120 3.4779 3.5352 4.5709 4.5976 4.7957 4.8408 5.1165 5.1569 6.3909 6.4250 6.4492 6.5213 6.7154 6.7359 10.0482 10.0496 k = 0.0000 0.0000 0.3759 ( 2096 PWs) bands (ev): -6.7009 -6.7009 -6.6983 -6.6983 -2.1759 -2.1759 1.9432 1.9432 3.2017 3.2017 3.5071 3.5071 4.5853 4.5853 4.8185 4.8185 5.1379 5.1379 6.4065 6.4065 6.4833 6.4833 6.7229 6.7229 10.0466 10.0466 k = 0.0000 0.0000 0.3759 ( 2096 PWs) bands (ev): -6.7009 -6.7009 -6.6983 -6.6983 -2.1759 -2.1759 1.9432 1.9432 3.2017 3.2017 3.5071 3.5071 4.5853 4.5853 4.8185 4.8185 5.1379 5.1379 6.4065 6.4065 6.4833 6.4833 6.7229 6.7229 10.0466 10.0466 k = 0.0122 0.0070 0.3759 ( 2108 PWs) bands (ev): -6.7002 -6.6999 -6.6974 -6.6974 -2.1782 -2.1782 1.9406 1.9454 3.1961 3.2046 3.5051 3.5052 4.5643 4.5928 4.8134 4.8141 5.1169 5.1420 6.4015 6.4246 6.4916 6.4927 6.7230 6.7428 10.0496 10.0499 k = 0.0244 0.0141 0.3759 ( 2106 PWs) bands (ev): -6.6978 -6.6973 -6.6948 -6.6947 -2.1851 -2.1850 1.9375 1.9473 3.1873 3.2049 3.4987 3.4996 4.5313 4.5858 4.7970 4.8027 5.0809 5.1318 6.4043 6.4510 6.5199 6.5237 6.7447 6.7805 10.0588 10.0593 k = 0.0366 0.0211 0.3759 ( 2094 PWs) bands (ev): -6.6937 -6.6931 -6.6903 -6.6902 -2.1964 -2.1963 1.9339 1.9487 3.1751 3.2026 3.4875 3.4906 4.4869 4.5636 4.7685 4.7866 5.0346 5.1120 6.4111 6.4745 6.5740 6.5746 6.7889 6.8346 10.0741 10.0749 k = 0.0488 0.0282 0.3759 ( 2094 PWs) bands (ev): -6.6882 -6.6874 -6.6838 -6.6836 -2.2123 -2.2122 1.9295 1.9496 3.1589 3.1979 3.4709 3.4782 4.4321 4.5279 4.7289 4.7678 4.9838 5.0870 6.4222 6.4966 6.6373 6.6473 6.8553 6.9040 10.0953 10.0964 k = 0.0610 0.0352 0.3759 ( 2094 PWs) bands (ev): -6.6812 -6.6803 -6.6755 -6.6751 -2.2325 -2.2323 1.9243 1.9499 3.1379 3.1905 3.4481 3.4625 4.3683 4.4822 4.6803 4.7466 4.9327 5.0597 6.4389 6.5216 6.7051 6.7300 6.9417 6.9878 10.1222 10.1237 k = 0.0732 0.0422 0.3759 ( 2098 PWs) bands (ev): -6.6728 -6.6717 -6.6651 -6.6646 -2.2570 -2.2568 1.9179 1.9493 3.1116 3.1806 3.4183 3.4434 4.2984 4.4310 4.6262 4.7229 4.8835 5.0313 6.4613 6.5516 6.7748 6.8163 7.0440 7.0842 10.1543 10.1563 k = 0.0854 0.0493 0.3759 ( 2098 PWs) bands (ev): -6.6629 -6.6618 -6.6529 -6.6523 -2.2856 -2.2853 1.9101 1.9476 3.0789 3.1678 3.3806 3.4206 4.2263 4.3786 4.5696 4.6961 4.8370 5.0021 6.4893 6.5870 6.8457 6.9037 7.1569 7.1906 10.1912 10.1939 k = 0.0976 0.0563 0.3759 ( 2098 PWs) bands (ev): -6.6516 -6.6504 -6.6388 -6.6380 -2.3181 -2.3178 1.9005 1.9445 3.0392 3.1522 3.3343 3.3941 4.1563 4.3287 4.5131 4.6658 4.7935 4.9725 6.5225 6.6275 6.9180 6.9913 7.2756 7.3034 10.2319 10.2356 k = 0.1098 0.0634 0.3759 ( 2098 PWs) bands (ev): -6.6390 -6.6377 -6.6228 -6.6219 -2.3545 -2.3541 1.8887 1.9397 2.9916 3.1336 3.2793 3.3639 4.0924 4.2841 4.4578 4.6317 4.7532 4.9427 6.5600 6.6726 6.9918 7.0792 7.3965 7.4191 10.2755 10.2804 k = 0.1220 0.0704 0.3759 ( 2106 PWs) bands (ev): -6.6251 -6.6237 -6.6050 -6.6040 -2.3944 -2.3940 1.8742 1.9325 2.9361 3.1118 3.2162 3.3304 4.0374 4.2465 4.4045 4.5940 4.7165 4.9131 6.6012 6.7214 7.0671 7.1674 7.5164 7.5346 10.3201 10.3267 k = 0.1341 0.0774 0.3759 ( 2112 PWs) bands (ev): -6.6099 -6.6084 -6.5854 -6.5843 -2.4377 -2.4373 1.8564 1.9224 2.8732 3.0855 3.1472 3.2944 3.9926 4.2166 4.3536 4.5530 4.6832 4.8842 6.6454 6.7733 7.1435 7.2560 7.6328 7.6472 10.3633 10.3724 k = 0.1463 0.0845 0.3759 ( 2112 PWs) bands (ev): -6.5934 -6.5918 -6.5641 -6.5628 -2.4843 -2.4837 1.8348 1.9086 2.8041 3.0459 3.0834 3.2565 3.9582 4.1936 4.3058 4.5097 4.6535 4.8567 6.6917 6.8274 7.2206 7.3447 7.7437 7.7546 10.4021 10.4144 k = 0.1585 0.0915 0.3759 ( 2106 PWs) bands (ev): -6.5758 -6.5742 -6.5410 -6.5396 -2.5338 -2.5332 1.8086 1.8900 2.7310 2.9768 3.0435 3.2175 3.9329 4.1754 4.2626 4.4650 4.6273 4.8313 6.7397 6.8829 7.2982 7.4334 7.8469 7.8547 10.4327 10.4495 k = 0.1707 0.0986 0.3759 ( 2106 PWs) bands (ev): -6.5571 -6.5554 -6.5162 -6.5148 -2.5860 -2.5853 1.7771 1.8654 2.6565 2.8978 3.0109 3.1778 3.9150 4.1567 4.2278 4.4198 4.6047 4.8086 6.7885 6.9392 7.3757 7.5216 7.9409 7.9457 10.4529 10.4756 k = 0.1829 0.1056 0.3759 ( 2106 PWs) bands (ev): -6.5374 -6.5356 -6.4898 -6.4883 -2.6407 -2.6400 1.7396 1.8336 2.5836 2.8188 2.9784 3.1379 3.9027 4.1308 4.2065 4.3750 4.5865 4.7895 6.8378 6.9956 7.4527 7.6089 8.0239 8.0263 10.4627 10.4925 k = 0.1951 0.1127 0.3759 ( 2104 PWs) bands (ev): -6.5168 -6.5150 -6.4618 -6.4602 -2.6977 -2.6969 1.6955 1.7931 2.5152 2.7432 2.9450 3.0978 3.8939 4.0974 4.1969 4.3315 4.5735 4.7747 6.8869 7.0515 7.5287 7.6949 8.0936 8.0961 10.4643 10.5019 k = 0.2073 0.1197 0.3759 ( 2116 PWs) bands (ev): -6.4953 -6.4935 -6.4323 -6.4306 -2.7567 -2.7558 1.6445 1.7430 2.4537 2.6730 2.9108 3.0577 3.8868 4.0617 4.1913 4.2904 4.5670 4.7651 6.9354 7.1065 7.6031 7.7789 8.1492 8.1541 10.4609 10.5068 k = 0.2195 0.1267 0.3759 ( 2116 PWs) bands (ev): -6.4732 -6.4712 -6.4012 -6.3995 -2.8175 -2.8165 1.5865 1.6830 2.4005 2.6094 2.8760 3.0177 3.8795 4.0265 4.1836 4.2540 4.5683 4.7613 6.9829 7.1602 7.6755 7.8602 8.1910 8.1990 10.4550 10.5096 k = 0.2317 0.1338 0.3759 ( 2116 PWs) bands (ev): -6.4503 -6.4484 -6.3688 -6.3670 -2.8798 -2.8787 1.5219 1.6140 2.3560 2.5530 2.8408 2.9779 3.8704 3.9934 4.1681 4.2255 4.5786 4.7639 7.0290 7.2119 7.7450 7.9379 8.2188 8.2314 10.4487 10.5120 k = 0.2439 0.1408 0.3759 ( 2120 PWs) bands (ev): -6.4270 -6.4250 -6.3351 -6.3333 -2.9433 -2.9422 1.4516 1.5374 2.3196 2.5039 2.8055 2.9384 3.8579 3.9630 4.1437 4.2055 4.5982 4.7734 7.0733 7.2615 7.8108 8.0103 8.2327 8.2530 10.4429 10.5154 k = 0.2561 0.1479 0.3759 ( 2116 PWs) bands (ev): -6.4033 -6.4013 -6.3002 -6.2983 -3.0078 -3.0066 1.3766 1.4551 2.2902 2.4617 2.7702 2.8993 3.8413 3.9353 4.1154 4.1889 4.6269 4.7900 7.1155 7.3085 7.8713 8.0743 8.2333 8.2683 10.4385 10.5203 k = 0.2683 0.1549 0.3759 ( 2124 PWs) bands (ev): -6.3793 -6.3773 -6.2642 -6.2622 -3.0730 -3.0718 1.2982 1.3690 2.2666 2.4257 2.7351 2.8607 3.8209 3.9096 4.0879 4.1722 4.6639 4.8138 7.1551 7.3525 7.9237 8.1239 8.2221 8.2859 10.4357 10.5269 k = 0.2805 0.1619 0.3759 ( 2120 PWs) bands (ev): -6.3552 -6.3532 -6.2271 -6.2251 -3.1386 -3.1374 1.2177 1.2810 2.2476 2.3953 2.7004 2.8227 3.7979 3.8847 4.0628 4.1542 4.7082 4.8446 7.1917 7.3930 7.9626 8.1519 8.2034 8.3160 10.4347 10.5353 k = 0.2927 0.1690 0.3759 ( 2120 PWs) bands (ev): -6.3311 -6.3291 -6.1893 -6.1872 -3.2044 -3.2031 1.1362 1.1926 2.2323 2.3697 2.6663 2.7855 3.7735 3.8595 4.0405 4.1353 4.7588 4.8821 7.2248 7.4294 7.9800 8.1469 8.1990 8.3595 10.4354 10.5452 k = 0.3049 0.1760 0.3759 ( 2116 PWs) bands (ev): -6.3072 -6.3052 -6.1507 -6.1487 -3.2700 -3.2687 1.0550 1.1050 2.2200 2.3483 2.6329 2.7491 3.7490 3.8337 4.0210 4.1156 4.8148 4.9258 7.2537 7.4607 7.9715 8.1111 8.2222 8.4086 10.4378 10.5564 k = 0.3171 0.1831 0.3759 ( 2116 PWs) bands (ev): -6.2836 -6.2817 -6.1116 -6.1096 -3.3352 -3.3338 0.9749 1.0192 2.2101 2.3304 2.6003 2.7136 3.7249 3.8075 4.0037 4.0958 4.8755 4.9752 7.2773 7.4855 7.9425 8.0651 8.2575 8.4580 10.4416 10.5684 k = 0.3293 0.1901 0.3759 ( 2112 PWs) bands (ev): -6.2604 -6.2586 -6.0722 -6.0702 -3.3995 -3.3981 0.8969 0.9361 2.2022 2.3157 2.5686 2.6792 3.7018 3.7813 3.9883 4.0760 4.9404 5.0299 7.2945 7.5013 7.9029 8.0151 8.2975 8.5048 10.4467 10.5808 k = 0.3415 0.1971 0.3759 ( 2112 PWs) bands (ev): -6.2379 -6.2361 -6.0328 -6.0308 -3.4627 -3.4613 0.8216 0.8563 2.1961 2.3038 2.5379 2.6459 3.6800 3.7554 3.9744 4.0567 5.0087 5.0891 7.3033 7.5041 7.8620 7.9652 8.3386 8.5479 10.4529 10.5931 k = 0.3537 0.2042 0.3759 ( 2104 PWs) bands (ev): -6.2161 -6.2144 -5.9935 -5.9916 -3.5244 -3.5229 0.7499 0.7804 2.1916 2.2943 2.5084 2.6138 3.6596 3.7304 3.9617 4.0380 5.0801 5.1523 7.3015 7.4891 7.8279 7.9189 8.3788 8.5867 10.4600 10.6047 k = 0.3659 0.2112 0.3759 ( 2102 PWs) bands (ev): -6.1954 -6.1938 -5.9548 -5.9529 -3.5840 -3.5826 0.6821 0.7089 2.1886 2.2871 2.4801 2.5830 3.6408 3.7065 3.9503 4.0201 5.1540 5.2189 7.2871 7.4532 7.8058 7.8802 8.4174 8.6207 10.4679 10.6151 k = 0.3780 0.2183 0.3759 ( 2106 PWs) bands (ev): -6.1757 -6.1742 -5.9169 -5.9151 -3.6413 -3.6399 0.6188 0.6423 2.1869 2.2818 2.4531 2.5535 3.6237 3.6839 3.9399 4.0032 5.2299 5.2883 7.2585 7.3983 7.7950 7.8520 8.4540 8.6499 10.4765 10.6239 k = 0.3902 0.2253 0.3759 ( 2108 PWs) bands (ev): -6.1574 -6.1560 -5.8803 -5.8786 -3.6958 -3.6944 0.5603 0.5808 2.1866 2.2784 2.4275 2.5254 3.6083 3.6628 3.9307 3.9874 5.3072 5.3599 7.2161 7.3298 7.7912 7.8356 8.4885 8.6742 10.4856 10.6308 k = 0.4024 0.2323 0.3759 ( 2108 PWs) bands (ev): -6.1404 -6.1392 -5.8454 -5.8438 -3.7468 -3.7455 0.5072 0.5249 2.1876 2.2766 2.4034 2.4988 3.5948 3.6434 3.9227 3.9727 5.3854 5.4327 7.1620 7.2531 7.7909 7.8296 8.5207 8.6936 10.4952 10.6352 k = 0.4146 0.2394 0.3759 ( 2112 PWs) bands (ev): -6.1251 -6.1240 -5.8127 -5.8112 -3.7938 -3.7926 0.4597 0.4748 2.1900 2.2762 2.3812 2.4737 3.5831 3.6257 3.9158 3.9593 5.4635 5.5058 7.0995 7.1723 7.7931 7.8301 8.5507 8.7084 10.5054 10.6371 k = 0.4268 0.2464 0.3759 ( 2104 PWs) bands (ev): -6.1115 -6.1105 -5.7826 -5.7813 -3.8363 -3.8353 0.4181 0.4308 2.1936 2.2768 2.3611 2.4502 3.5733 3.6099 3.9101 3.9472 5.5404 5.5780 7.0323 7.0907 7.7977 7.8334 8.5785 8.7186 10.5161 10.6364 k = 0.4390 0.2535 0.3759 ( 2108 PWs) bands (ev): -6.0997 -6.0989 -5.7559 -5.7547 -3.8737 -3.8728 0.3826 0.3930 2.1985 2.2776 2.3439 2.4282 3.5654 3.5959 3.9057 3.9364 5.6147 5.6475 6.9642 7.0109 7.8041 7.8372 8.6041 8.7245 10.5272 10.6331 k = 0.4512 0.2605 0.3759 ( 2106 PWs) bands (ev): -6.0899 -6.0892 -5.7330 -5.7321 -3.9053 -3.9045 0.3535 0.3617 2.2047 2.2769 2.3313 2.4079 3.5595 3.5839 3.9025 3.9270 5.6844 5.7122 6.8991 6.9359 7.8114 7.8403 8.6276 8.7264 10.5388 10.6273 k = 0.4634 0.2676 0.3759 ( 2106 PWs) bands (ev): -6.0822 -6.0816 -5.7145 -5.7137 -3.9306 -3.9300 0.3309 0.3369 2.2122 2.2724 2.3256 2.3892 3.5555 3.5738 3.9007 3.9190 5.7465 5.7688 6.8412 6.8691 7.8190 7.8421 8.6489 8.7245 10.5508 10.6195 k = 0.4756 0.2746 0.3759 ( 2104 PWs) bands (ev): -6.0766 -6.0762 -5.7008 -5.7003 -3.9490 -3.9486 0.3149 0.3189 2.2208 2.2637 2.3272 2.3723 3.5536 3.5658 3.9003 3.9124 5.7973 5.8131 6.7956 6.8146 7.8261 7.8422 8.6680 8.7191 10.5630 10.6100 k = 0.4878 0.2816 0.3759 ( 2108 PWs) bands (ev): -6.0731 -6.0730 -5.6924 -5.6922 -3.9602 -3.9600 0.3056 0.3076 2.2307 2.2527 2.3341 2.3574 3.5536 3.5597 3.9012 3.9073 5.8324 5.8407 6.7673 6.7770 7.8323 7.8405 8.6847 8.7105 10.5753 10.5992 k = 0.5000 0.2887 0.3759 ( 2104 PWs) bands (ev): -6.0719 -6.0719 -5.6895 -5.6895 -3.9639 -3.9639 0.3032 0.3032 2.2414 2.2414 2.3445 2.3445 3.5556 3.5556 3.9035 3.9035 5.8475 5.8475 6.7606 6.7606 7.8372 7.8372 8.6990 8.6990 10.5875 10.5875 k = 0.5000 0.2887 0.3759 ( 2104 PWs) bands (ev): -6.0719 -6.0719 -5.6895 -5.6895 -3.9639 -3.9639 0.3032 0.3032 2.2414 2.2414 2.3445 2.3445 3.5556 3.5556 3.9035 3.9035 5.8475 5.8475 6.7606 6.7606 7.8372 7.8372 8.6990 8.6990 10.5875 10.5875 k = 0.4931 0.3007 0.3759 ( 2100 PWs) bands (ev): -6.0712 -6.0711 -5.6896 -5.6894 -3.9642 -3.9640 0.3039 0.3047 2.2305 2.2353 2.3231 2.3442 3.5604 3.5773 3.9099 3.9132 5.8468 5.8497 6.7588 6.7628 7.8322 7.8363 8.6942 8.6962 10.5882 10.5901 k = 0.4861 0.3127 0.3759 ( 2104 PWs) bands (ev): -6.0689 -6.0687 -5.6896 -5.6893 -3.9649 -3.9647 0.3067 0.3082 2.2031 2.2127 2.2826 2.3231 3.5907 3.6231 3.9320 3.9383 5.8476 5.8533 6.7572 6.7652 7.8213 7.8294 8.6818 8.6858 10.5925 10.5962 k = 0.4792 0.3248 0.3759 ( 2104 PWs) bands (ev): -6.0651 -6.0648 -5.6897 -5.6892 -3.9662 -3.9658 0.3117 0.3139 2.1606 2.1748 2.2273 2.2842 3.6430 3.6889 3.9687 3.9771 5.8499 5.8584 6.7559 6.7679 7.8046 7.8167 8.6618 8.6677 10.6008 10.6061 k = 0.4722 0.3368 0.3759 ( 2100 PWs) bands (ev): -6.0598 -6.0593 -5.6898 -5.6890 -3.9679 -3.9674 0.3187 0.3216 2.1053 2.1223 2.1630 2.2316 3.7123 3.7701 4.0185 4.0277 5.8537 5.8648 6.7547 6.7707 7.7824 7.7984 8.6342 8.6418 10.6136 10.6205 k = 0.4653 0.3488 0.3759 ( 2098 PWs) bands (ev): -6.0529 -6.0524 -5.6899 -5.6890 -3.9701 -3.9694 0.3278 0.3315 2.0402 2.0563 2.0951 2.1693 3.7937 3.8622 4.0796 4.0882 5.8590 5.8726 6.7535 6.7735 7.7548 7.7746 8.5991 8.6083 10.6318 10.6401 k = 0.4583 0.3608 0.3759 ( 2102 PWs) bands (ev): -6.0446 -6.0440 -5.6900 -5.6889 -3.9727 -3.9720 0.3390 0.3434 1.9680 1.9802 2.0252 2.1001 3.8829 3.9616 4.1503 4.1568 5.8658 5.8816 6.7520 6.7759 7.7224 7.7458 8.5566 8.5673 10.6561 10.6656 k = 0.4514 0.3729 0.3759 ( 2102 PWs) bands (ev): -6.0350 -6.0342 -5.6903 -5.6890 -3.9759 -3.9751 0.3523 0.3575 1.8913 1.8989 1.9527 2.0264 3.9762 4.0647 4.2296 4.2328 5.8742 5.8920 6.7500 6.7778 7.6856 7.7123 8.5070 8.5189 10.6872 10.6978 k = 0.4444 0.3849 0.3759 ( 2100 PWs) bands (ev): -6.0239 -6.0230 -5.6907 -5.6892 -3.9796 -3.9787 0.3676 0.3736 1.8123 1.8157 1.8778 1.9497 4.0704 4.1678 4.3163 4.3165 5.8841 5.9034 6.7472 6.7787 7.6452 7.6749 8.4507 8.4636 10.7258 10.7372 k = 0.4375 0.3969 0.3759 ( 2096 PWs) bands (ev): -6.0116 -6.0106 -5.6913 -5.6896 -3.9839 -3.9828 0.3849 0.3917 1.7326 1.7326 1.8012 1.8713 4.1632 4.2667 4.4082 4.4103 5.8956 5.9160 6.7431 6.7780 7.6020 7.6342 8.3882 8.4020 10.7723 10.7843 k = 0.4306 0.4090 0.3759 ( 2084 PWs) bands (ev): -5.9981 -5.9970 -5.6921 -5.6903 -3.9886 -3.9875 0.4042 0.4118 1.6509 1.6536 1.7238 1.7923 4.2527 4.3584 4.5095 4.5105 5.9085 5.9295 6.7371 6.7749 7.5571 7.5911 8.3203 8.3348 10.8269 10.8394 k = 0.4236 0.4210 0.3759 ( 2084 PWs) bands (ev): -5.9835 -5.9822 -5.6932 -5.6913 -3.9938 -3.9927 0.4255 0.4339 1.5714 1.5762 1.6463 1.7137 4.3378 4.4421 4.6158 4.6188 5.9229 5.9439 6.7287 6.7686 7.5118 7.5467 8.2478 8.2629 10.8897 10.9025 k = 0.4167 0.4330 0.3759 ( 2088 PWs) bands (ev): -5.9678 -5.9665 -5.6947 -5.6926 -3.9995 -3.9984 0.4486 0.4579 1.4950 1.5013 1.5697 1.6360 4.4182 4.5187 4.7250 4.7334 5.9387 5.9589 6.7169 6.7580 7.4677 7.5022 8.1717 8.1871 10.9605 10.9735 k = 0.4097 0.4450 0.3759 ( 2088 PWs) bands (ev): -5.9513 -5.9498 -5.6967 -5.6943 -4.0057 -4.0045 0.4737 0.4838 1.4220 1.4296 1.4947 1.5601 4.4934 4.5891 4.8369 4.8509 5.9557 5.9744 6.7011 6.7418 7.4265 7.4590 8.0930 8.1086 11.0390 11.0521 k = 0.4028 0.4571 0.3759 ( 2088 PWs) bands (ev): -5.9341 -5.9324 -5.6991 -5.6966 -4.0122 -4.0110 0.5005 0.5116 1.3528 1.3614 1.4218 1.4865 4.5636 4.6537 4.9502 4.9694 5.9738 5.9900 6.6803 6.7187 7.3900 7.4183 8.0129 8.0284 11.1247 11.1378 k = 0.3958 0.4691 0.3759 ( 2084 PWs) bands (ev): -5.9163 -5.9145 -5.7021 -5.6994 -4.0190 -4.0178 0.5291 0.5410 1.2877 1.2973 1.3519 1.4158 4.6284 4.7125 5.0637 5.0877 5.9928 6.0055 6.6538 6.6879 7.3596 7.3814 7.9325 7.9478 11.2169 11.2299 k = 0.3889 0.4811 0.3759 ( 2086 PWs) bands (ev): -5.8980 -5.8961 -5.7057 -5.7028 -4.0260 -4.0249 0.5593 0.5721 1.2267 1.2374 1.2857 1.3485 4.6879 4.7654 5.1767 5.2047 6.0124 6.0203 6.6212 6.6491 7.3361 7.3491 7.8534 7.8680 11.3145 11.3273 k = 0.3819 0.4932 0.3759 ( 2090 PWs) bands (ev): -5.8796 -5.8775 -5.7100 -5.7070 -4.0331 -4.0320 0.5910 0.6047 1.1695 1.1821 1.2242 1.2852 4.7418 4.8120 5.2880 5.3194 6.0320 6.0340 6.5826 6.6025 7.3198 7.3218 7.7770 7.7905 11.4162 11.4288 k = 0.3750 0.5052 0.3759 ( 2090 PWs) bands (ev): -5.8612 -5.8590 -5.7151 -5.7119 -4.0400 -4.0390 0.6240 0.6386 1.1157 1.1313 1.1686 1.2265 4.7898 4.8521 5.3968 5.4308 6.0459 6.0512 6.5385 6.5492 7.2995 7.3102 7.7051 7.7167 11.5203 11.5325 k = 0.3681 0.5172 0.3759 ( 2090 PWs) bands (ev): -5.8430 -5.8407 -5.7211 -5.7177 -4.0466 -4.0458 0.6579 0.6734 1.0647 1.0851 1.1202 1.1731 4.8319 4.8854 5.5019 5.5372 6.0555 6.0699 6.4899 6.4909 7.2815 7.3061 7.6398 7.6487 11.6243 11.6360 k = 0.3611 0.5292 0.3759 ( 2094 PWs) bands (ev): -5.8254 -5.8230 -5.7280 -5.7244 -4.0527 -4.0520 0.6924 0.7085 1.0166 1.0437 1.0800 1.1258 4.8678 4.9117 5.6017 5.6363 6.0622 6.0883 6.4294 6.4382 7.2669 7.3061 7.5833 7.5884 11.7249 11.7358 k = 0.3542 0.5413 0.3759 ( 2098 PWs) bands (ev): -5.8086 -5.8061 -5.7358 -5.7319 -4.0580 -4.0574 0.7264 0.7428 0.9723 1.0074 1.0484 1.0854 4.8972 4.9310 5.6934 5.7240 6.0663 6.1082 6.3672 6.3849 7.2547 7.3084 7.5376 7.5384 11.8174 11.8270 k = 0.3472 0.5533 0.3759 ( 2098 PWs) bands (ev): -5.7930 -5.7905 -5.7446 -5.7404 -4.0622 -4.0618 0.7582 0.7738 0.9341 0.9775 1.0260 1.0528 4.9201 4.9430 5.7719 5.7936 6.0696 6.1341 6.3073 6.3315 7.2446 7.3109 7.5018 7.5045 11.8951 11.9026 k = 0.3403 0.5653 0.3759 ( 2102 PWs) bands (ev): -5.7789 -5.7769 -5.7544 -5.7494 -4.0649 -4.0647 0.7842 0.7956 0.9066 0.9567 1.0139 1.0287 4.9363 4.9479 5.8273 5.8364 6.0762 6.1727 6.2551 6.2791 7.2373 7.3118 7.4810 7.4843 11.9491 11.9533 k = 0.3333 0.5774 0.3759 ( 2094 PWs) bands (ev): -5.7691 -5.7691 -5.7628 -5.7555 -4.0658 -4.0658 0.7988 0.7988 0.8972 0.9494 1.0147 1.0147 4.9456 4.9456 5.8483 5.8483 6.0832 6.2245 6.2245 6.2308 7.2344 7.3116 7.4762 7.4762 11.9700 11.9700 k = 0.3333 0.5774 0.3759 ( 2094 PWs) bands (ev): -5.7691 -5.7691 -5.7628 -5.7555 -4.0658 -4.0658 0.7988 0.7988 0.8972 0.9494 1.0147 1.0147 4.9456 4.9456 5.8483 5.8483 6.0832 6.2245 6.2245 6.2308 7.2344 7.3116 7.4762 7.4762 11.9700 11.9700 k = 0.3264 0.5653 0.3759 ( 2096 PWs) bands (ev): -5.7787 -5.7763 -5.7550 -5.7498 -4.0647 -4.0645 0.7847 0.7994 0.9025 0.9545 1.0145 1.0303 4.9362 4.9480 5.8339 5.8349 6.0681 6.1779 6.2384 6.2935 7.2379 7.3131 7.4786 7.4848 11.9496 11.9538 k = 0.3194 0.5533 0.3759 ( 2104 PWs) bands (ev): -5.7919 -5.7889 -5.7472 -5.7424 -4.0612 -4.0608 0.7654 0.7911 0.9119 0.9624 1.0325 1.0592 4.9199 4.9433 5.7979 5.8011 6.0305 6.1284 6.2869 6.3643 7.2494 7.3198 7.4897 7.5032 11.8989 11.9064 k = 0.3125 0.5413 0.3759 ( 2104 PWs) bands (ev): -5.8065 -5.8031 -5.7418 -5.7372 -4.0548 -4.0542 0.7472 0.7802 0.9228 0.9700 1.0655 1.0976 4.8970 4.9317 5.7471 5.7561 5.9847 6.0784 6.3465 6.4350 7.2694 7.3339 7.5081 7.5285 11.8289 11.8387 k = 0.3056 0.5292 0.3759 ( 2100 PWs) bands (ev): -5.8224 -5.8188 -5.7394 -5.7347 -4.0452 -4.0444 0.7323 0.7705 0.9366 0.9804 1.1067 1.1420 4.8677 4.9132 5.6885 5.7031 5.9361 6.0281 6.4070 6.5024 7.2978 7.3560 7.5328 7.5591 11.7487 11.7601 k = 0.2986 0.5172 0.3759 ( 2092 PWs) bands (ev): -5.8395 -5.8358 -5.7401 -5.7353 -4.0322 -4.0312 0.7218 0.7638 0.9541 0.9952 1.1523 1.1902 4.8325 4.8880 5.6255 5.6448 5.8864 5.9776 6.4645 6.5645 7.3341 7.3861 7.5631 7.5939 11.6637 11.6764 k = 0.2917 0.5052 0.3759 ( 2088 PWs) bands (ev): -5.8577 -5.8539 -5.7440 -5.7392 -4.0155 -4.0143 0.7159 0.7610 0.9761 1.0150 1.2007 1.2412 4.7920 4.8565 5.5598 5.5828 5.8367 5.9277 6.5172 6.6204 7.3773 7.4234 7.5984 7.6323 11.5773 11.5911 k = 0.2847 0.4932 0.3759 ( 2088 PWs) bands (ev): -5.8772 -5.8733 -5.7512 -5.7464 -3.9950 -3.9937 0.7148 0.7626 1.0029 1.0400 1.2510 1.2943 4.7469 4.8194 5.4925 5.5180 5.7879 5.8788 6.5642 6.6693 7.4264 7.4669 7.6381 7.6739 11.4913 11.5062 k = 0.2778 0.4811 0.3759 ( 2088 PWs) bands (ev): -5.8977 -5.8938 -5.7617 -5.7569 -3.9707 -3.9691 0.7185 0.7689 1.0344 1.0702 1.3028 1.3490 4.6979 4.7773 5.4240 5.4511 5.7407 5.8316 6.6053 6.7112 7.4802 7.5156 7.6819 7.7181 11.4071 11.4230 k = 0.2708 0.4691 0.3759 ( 2092 PWs) bands (ev): -5.9193 -5.9154 -5.7755 -5.7707 -3.9424 -3.9407 0.7271 0.7798 1.0707 1.1054 1.3556 1.4050 4.6456 4.7310 5.3547 5.3828 5.6954 5.7862 6.6404 6.7461 7.5376 7.5682 7.7290 7.7646 11.3254 11.3423 k = 0.2639 0.4571 0.3759 ( 2094 PWs) bands (ev): -5.9420 -5.9381 -5.7925 -5.7876 -3.9102 -3.9085 0.7405 0.7955 1.1118 1.1455 1.4094 1.4622 4.5908 4.6813 5.2850 5.3136 5.6523 5.7428 6.6697 6.7744 7.5974 7.6236 7.7788 7.8128 11.2468 11.2648 k = 0.2569 0.4450 0.3759 ( 2094 PWs) bands (ev): -5.9656 -5.9617 -5.8123 -5.8075 -3.8743 -3.8725 0.7587 0.8160 1.1575 1.1905 1.4638 1.5204 4.5343 4.6292 5.2152 5.2439 5.6113 5.7013 6.6936 6.7966 7.6584 7.6809 7.8308 7.8623 11.1717 11.1909 k = 0.2500 0.4330 0.3759 ( 2088 PWs) bands (ev): -5.9901 -5.9862 -5.8349 -5.8302 -3.8348 -3.8330 0.7815 0.8411 1.2077 1.2400 1.5187 1.5793 4.4766 4.5755 5.1455 5.1743 5.5723 5.6615 6.7126 6.8135 7.7197 7.7388 7.8841 7.9125 11.1006 11.1210 k = 0.2431 0.4210 0.3759 ( 2088 PWs) bands (ev): -6.0154 -6.0115 -5.8599 -5.8553 -3.7920 -3.7901 0.8087 0.8708 1.2622 1.2939 1.5739 1.6390 4.4184 4.5210 5.0764 5.1051 5.5351 5.6234 6.7269 6.8254 7.7802 7.7965 7.9381 7.9629 11.0337 11.0554 k = 0.2361 0.4090 0.3759 ( 2092 PWs) bands (ev): -6.0414 -6.0375 -5.8871 -5.8826 -3.7460 -3.7441 0.8403 0.9050 1.3209 1.3520 1.6294 1.6993 4.3603 4.4663 5.0081 5.0368 5.4993 5.5866 6.7370 6.8330 7.8389 7.8530 7.9920 8.0128 10.9713 10.9943 k = 0.2292 0.3969 0.3759 ( 2096 PWs) bands (ev): -6.0680 -6.0642 -5.9163 -5.9119 -3.6971 -3.6952 0.8759 0.9433 1.3836 1.4142 1.6850 1.7600 4.3028 4.4122 4.9411 4.9698 5.4648 5.5510 6.7433 6.8368 7.8949 7.9074 8.0452 8.0616 10.9138 10.9381 k = 0.2222 0.3849 0.3759 ( 2104 PWs) bands (ev): -6.0951 -6.0914 -5.9470 -5.9428 -3.6456 -3.6437 0.9154 0.9857 1.4501 1.4801 1.7406 1.8211 4.2464 4.3592 4.8756 4.9044 5.4315 5.5165 6.7462 6.8373 7.9474 7.9588 8.0967 8.1087 10.8612 10.8870 k = 0.2153 0.3729 0.3759 ( 2090 PWs) bands (ev): -6.1226 -6.1190 -5.9791 -5.9750 -3.5917 -3.5898 0.9584 1.0318 1.5203 1.5496 1.7961 1.8825 4.1914 4.3078 4.8120 4.8408 5.3990 5.4830 6.7461 6.8348 7.9956 8.0063 8.1459 8.1534 10.8140 10.8412 k = 0.2083 0.3608 0.3759 ( 2090 PWs) bands (ev): -6.1505 -6.1469 -6.0123 -6.0083 -3.5357 -3.5339 1.0047 1.0814 1.5938 1.6222 1.8517 1.9441 4.1383 4.2586 4.7505 4.7795 5.3674 5.4505 6.7433 6.8297 8.0387 8.0492 8.1917 8.1949 10.7722 10.8009 k = 0.2014 0.3488 0.3759 ( 2090 PWs) bands (ev): -6.1785 -6.1751 -6.0462 -6.0424 -3.4779 -3.4761 1.0539 1.1341 1.6706 1.6977 1.9072 2.0059 4.0875 4.2119 4.6913 4.7205 5.3366 5.4188 6.7380 6.8223 8.0760 8.0865 8.2324 8.2334 10.7361 10.7662 k = 0.1944 0.3368 0.3759 ( 2094 PWs) bands (ev): -6.2067 -6.2033 -6.0808 -6.0771 -3.4185 -3.4169 1.1057 1.1895 1.7503 1.7754 1.9632 2.0678 4.0393 4.1681 4.6348 4.6641 5.3065 5.3880 6.7306 6.8130 8.1068 8.1175 8.2652 8.2699 10.7057 10.7372 k = 0.1875 0.3248 0.3759 ( 2098 PWs) bands (ev): -6.2349 -6.2316 -6.1157 -6.1122 -3.3579 -3.3563 1.1595 1.2471 1.8327 1.8548 2.0199 2.1299 3.9941 4.1275 4.5811 4.6107 5.2771 5.3581 6.7213 6.8020 8.1306 8.1417 8.2924 8.3003 10.6812 10.7139 k = 0.1806 0.3127 0.3759 ( 2102 PWs) bands (ev): -6.2630 -6.2598 -6.1507 -6.1474 -3.2963 -3.2948 1.2149 1.3064 1.9175 1.9347 2.0783 2.1921 3.9522 4.0906 4.5305 4.5602 5.2485 5.3290 6.7105 6.7895 8.1467 8.1583 8.3131 8.3235 10.6626 10.6963 k = 0.1736 0.3007 0.3759 ( 2108 PWs) bands (ev): -6.2909 -6.2878 -6.1857 -6.1825 -3.2340 -3.2325 1.2714 1.3668 2.0044 2.0134 2.1400 2.2546 3.9139 4.0575 4.4832 4.5131 5.2206 5.3009 6.6982 6.7758 8.1548 8.1669 8.3263 8.3388 10.6496 10.6842 k = 0.1667 0.2887 0.3759 ( 2108 PWs) bands (ev): -6.3184 -6.3154 -6.2204 -6.2174 -3.1712 -3.1698 1.3283 1.4275 2.0886 2.0931 2.2073 2.3174 3.8796 4.0286 4.4395 4.4695 5.1935 5.2738 6.6848 6.7611 8.1543 8.1670 8.3314 8.3451 10.6422 10.6773 k = 0.1597 0.2766 0.3759 ( 2104 PWs) bands (ev): -6.3456 -6.3427 -6.2547 -6.2518 -3.1082 -3.1068 1.3852 1.4878 2.1585 2.1831 2.2818 2.3807 3.8496 4.0042 4.3996 4.4296 5.1672 5.2478 6.6704 6.7455 8.1450 8.1583 8.3275 8.3418 10.6399 10.6753 k = 0.1528 0.2646 0.3759 ( 2104 PWs) bands (ev): -6.3723 -6.3696 -6.2885 -6.2857 -3.0452 -3.0439 1.4412 1.5467 2.2233 2.2740 2.3634 2.4446 3.8244 3.9844 4.3639 4.3936 5.1418 5.2228 6.6553 6.7294 8.1267 8.1405 8.3141 8.3283 10.6424 10.6777 k = 0.1458 0.2526 0.3759 ( 2100 PWs) bands (ev): -6.3984 -6.3958 -6.3215 -6.3189 -2.9825 -2.9814 1.4958 1.6034 2.2849 2.3652 2.4501 2.5091 3.8043 3.9694 4.3327 4.3619 5.1174 5.1990 6.6397 6.7128 8.0992 8.1135 8.2907 8.3041 10.6492 10.6841 k = 0.1389 0.2406 0.3759 ( 2104 PWs) bands (ev): -6.4239 -6.4214 -6.3537 -6.3512 -2.9205 -2.9194 1.5483 1.6569 2.3454 2.4560 2.5398 2.5745 3.7898 3.9596 4.3064 4.3347 5.0939 5.1764 6.6236 6.6959 8.0626 8.0773 8.2572 8.2689 10.6598 10.6939 k = 0.1319 0.2285 0.3759 ( 2104 PWs) bands (ev): -6.4486 -6.4462 -6.3849 -6.3826 -2.8593 -2.8582 1.5980 1.7063 2.4061 2.5456 2.6308 2.6410 3.7813 3.9550 4.2853 4.3123 5.0716 5.1552 6.6073 6.6789 8.0169 8.0319 8.2134 8.2229 10.6739 10.7066 k = 0.1250 0.2165 0.3759 ( 2104 PWs) bands (ev): -6.4725 -6.4702 -6.4151 -6.4129 -2.7991 -2.7982 1.6446 1.7511 2.4679 2.6329 2.7085 2.7217 3.7794 3.9560 4.2700 4.2952 5.0503 5.1354 6.5909 6.6619 7.9624 7.9775 8.1595 8.1662 10.6911 10.7219 k = 0.1181 0.2045 0.3759 ( 2100 PWs) bands (ev): -6.4956 -6.4934 -6.4441 -6.4421 -2.7404 -2.7395 1.6874 1.7907 2.5310 2.7162 2.7777 2.8112 3.7847 3.9629 4.2611 4.2837 5.0303 5.1170 6.5745 6.6450 7.8996 7.9145 8.0959 8.0991 10.7108 10.7371 k = 0.1111 0.1925 0.3759 ( 2100 PWs) bands (ev): -6.5176 -6.5155 -6.4719 -6.4700 -2.6833 -2.6825 1.7264 1.8249 2.5953 2.7934 2.8489 2.8982 3.7978 3.9759 4.2590 4.2784 5.0114 5.1003 6.5584 6.6284 7.8287 7.8432 8.0225 8.0233 10.7048 10.7084 k = 0.1042 0.1804 0.3759 ( 2098 PWs) bands (ev): -6.5386 -6.5367 -6.4983 -6.4966 -2.6280 -2.6273 1.7611 1.8540 2.6601 2.8631 2.9221 2.9814 3.8192 3.9954 4.2644 4.2798 4.9939 5.0852 6.5425 6.6122 7.7504 7.7642 7.9372 7.9425 10.6376 10.6412 k = 0.0972 0.1684 0.3759 ( 2102 PWs) bands (ev): -6.5586 -6.5567 -6.5233 -6.5217 -2.5749 -2.5742 1.7918 1.8780 2.7248 2.9250 2.9957 3.0595 3.8491 4.0217 4.2779 4.2886 4.9777 5.0719 6.5270 6.5966 7.6654 7.6780 7.8442 7.8546 10.5704 10.5737 k = 0.0903 0.1564 0.3759 ( 2110 PWs) bands (ev): -6.5774 -6.5757 -6.5469 -6.5454 -2.5241 -2.5236 1.8185 1.8975 2.7881 2.9794 3.0676 3.1314 3.8877 4.0551 4.3001 4.3052 4.9631 5.0605 6.5121 6.5815 7.5742 7.5853 7.7448 7.7607 10.5054 10.5084 k = 0.0833 0.1443 0.3759 ( 2106 PWs) bands (ev): -6.5950 -6.5934 -6.5689 -6.5676 -2.4760 -2.4755 1.8414 1.9130 2.8490 3.0265 3.1362 3.1964 3.9344 4.0953 4.3304 4.3315 4.9500 5.0513 6.4978 6.5672 7.4778 7.4870 7.6405 7.6623 10.4432 10.4460 k = 0.0764 0.1323 0.3759 ( 2106 PWs) bands (ev): -6.6114 -6.6099 -6.5893 -6.5882 -2.4308 -2.4303 1.8608 1.9250 2.9064 3.0666 3.2002 3.2538 3.9882 4.1420 4.3642 4.3722 4.9387 5.0444 6.4842 6.5536 7.3768 7.3840 7.5327 7.5607 10.3842 10.3869 k = 0.0694 0.1203 0.3759 ( 2110 PWs) bands (ev): -6.6265 -6.6251 -6.6081 -6.6071 -2.3886 -2.3882 1.8771 1.9340 2.9593 3.1000 3.2587 3.3038 4.0480 4.1941 4.4063 4.4217 4.9296 5.0401 6.4713 6.5410 7.2721 7.2773 7.4233 7.4574 10.3290 10.3315 k = 0.0625 0.1083 0.3759 ( 2110 PWs) bands (ev): -6.6403 -6.6390 -6.6252 -6.6244 -2.3497 -2.3494 1.8906 1.9405 3.0069 3.1273 3.3109 3.3466 4.1121 4.2505 4.4560 4.4789 4.9231 5.0387 6.4593 6.5293 7.1649 7.1682 7.3140 7.3541 10.2780 10.2802 k = 0.0556 0.0962 0.3759 ( 2110 PWs) bands (ev): -6.6527 -6.6515 -6.6406 -6.6399 -2.3143 -2.3140 1.9018 1.9450 3.0488 3.1493 3.3565 3.3830 4.1790 4.3095 4.5114 4.5417 4.9202 5.0408 6.4481 6.5185 7.0563 7.0584 7.2070 7.2524 10.2313 10.2333 k = 0.0486 0.0842 0.3759 ( 2098 PWs) bands (ev): -6.6638 -6.6627 -6.6543 -6.6537 -2.2826 -2.2824 1.9110 1.9478 3.0848 3.1668 3.3953 3.4137 4.2470 4.3694 4.5701 4.6065 4.9227 5.0469 6.4379 6.5086 6.9479 6.9496 7.1042 7.1539 10.1893 10.1910 k = 0.0417 0.0722 0.3759 ( 2086 PWs) bands (ev): -6.6734 -6.6724 -6.6661 -6.6657 -2.2548 -2.2546 1.9185 1.9494 3.1150 3.1805 3.4275 3.4393 4.3142 4.4279 4.6289 4.6681 4.9335 5.0576 6.4288 6.4995 6.8419 6.8441 7.0079 7.0606 10.1522 10.1538 k = 0.0347 0.0601 0.3759 ( 2096 PWs) bands (ev): -6.6817 -6.6808 -6.6761 -6.6758 -2.2310 -2.2308 1.9247 1.9499 3.1399 3.1907 3.4535 3.4604 4.3785 4.4822 4.6841 4.7202 4.9564 5.0731 6.4208 6.4906 6.7411 6.7448 6.9206 6.9743 10.1204 10.1217 k = 0.0278 0.0481 0.3759 ( 2096 PWs) bands (ev): -6.6885 -6.6877 -6.6842 -6.6841 -2.2113 -2.2112 1.9298 1.9496 3.1600 3.1981 3.4738 3.4773 4.4376 4.5289 4.7322 4.7586 4.9929 5.0927 6.4139 6.4811 6.6493 6.6553 6.8453 6.8972 10.0941 10.0951 k = 0.0208 0.0361 0.3759 ( 2100 PWs) bands (ev): -6.6939 -6.6933 -6.6905 -6.6904 -2.1959 -2.1958 1.9340 1.9487 3.1757 3.2027 3.4888 3.4903 4.4896 4.5645 4.7706 4.7847 5.0378 5.1140 6.4083 6.4689 6.5722 6.5800 6.7852 6.8315 10.0734 10.0741 k = 0.0139 0.0241 0.3759 ( 2104 PWs) bands (ev): -6.6978 -6.6974 -6.6949 -6.6949 -2.1848 -2.1847 1.9376 1.9472 3.1876 3.2049 3.4992 3.4996 4.5324 4.5861 4.7978 4.8026 5.0821 5.1324 6.4038 6.4496 6.5181 6.5244 6.7437 6.7792 10.0585 10.0590 k = 0.0069 0.0120 0.3759 ( 2104 PWs) bands (ev): -6.7002 -6.7000 -6.6974 -6.6974 -2.1781 -2.1781 1.9406 1.9454 3.1962 3.2046 3.5052 3.5052 4.5647 4.5928 4.8136 4.8142 5.1173 5.1421 6.4015 6.4243 6.4912 6.4926 6.7228 6.7424 10.0495 10.0498 k = 0.0000 0.0000 0.3759 ( 2096 PWs) bands (ev): -6.7009 -6.7009 -6.6983 -6.6983 -2.1759 -2.1759 1.9432 1.9432 3.2017 3.2017 3.5071 3.5071 4.5853 4.5853 4.8185 4.8185 5.1379 5.1379 6.4065 6.4065 6.4833 6.4833 6.7229 6.7229 10.0466 10.0466 k = 0.5000 0.2887 0.3759 ( 2104 PWs) bands (ev): -6.0719 -6.0719 -5.6895 -5.6895 -3.9639 -3.9639 0.3032 0.3032 2.2414 2.2414 2.3445 2.3445 3.5556 3.5556 3.9035 3.9035 5.8475 5.8475 6.7606 6.7606 7.8372 7.8372 8.6990 8.6990 10.5875 10.5875 k = 0.5000 0.2887 0.3620 ( 2102 PWs) bands (ev): -6.0768 -6.0751 -5.6858 -5.6839 -3.9646 -3.9638 0.3043 0.3072 2.1909 2.2729 2.3085 2.3905 3.5256 3.5937 3.8788 3.9342 5.8104 5.8281 6.7831 6.7955 7.8091 7.8557 8.6587 8.7320 10.5541 10.6091 k = 0.5000 0.2887 0.3481 ( 2096 PWs) bands (ev): -6.0891 -6.0858 -5.6732 -5.6697 -3.9660 -3.9644 0.3104 0.3162 2.1358 2.2310 2.3370 2.4322 3.5046 3.6387 3.8604 3.9699 5.7267 5.7598 6.8549 6.8777 7.7726 7.8641 8.6132 8.7560 10.5114 10.6160 k = 0.5000 0.2887 0.3342 ( 2096 PWs) bands (ev): -6.1072 -6.1028 -5.6532 -5.6483 -3.9680 -3.9657 0.3216 0.3302 2.0777 2.1746 2.3711 2.4679 3.4936 3.6897 3.8489 4.0102 5.6136 5.6600 6.9578 6.9901 7.7293 7.8628 8.5639 8.7693 10.4611 10.6058 k = 0.5000 0.2887 0.3202 ( 2098 PWs) bands (ev): -6.1295 -6.1243 -5.6274 -5.6217 -3.9706 -3.9676 0.3377 0.3492 2.0176 2.1152 2.3992 2.4965 3.4932 3.7457 3.8447 4.0541 5.4838 5.5434 7.0757 7.1186 7.6820 7.8536 8.5122 8.7706 10.4041 10.5781 k = 0.5000 0.2887 0.3063 ( 2102 PWs) bands (ev): -6.1545 -6.1488 -5.5975 -5.5911 -3.9738 -3.9701 0.3587 0.3731 1.9564 2.0544 2.4201 2.5177 3.5037 3.8040 3.8495 4.1008 5.3452 5.4192 7.1960 7.2520 7.6354 7.8407 8.4589 8.7593 10.3411 10.5339 k = 0.5000 0.2887 0.2924 ( 2106 PWs) bands (ev): -6.1812 -6.1751 -5.5647 -5.5579 -3.9775 -3.9732 0.3846 0.4017 1.8947 1.9928 2.4338 2.5315 3.5243 3.8435 3.8832 4.1495 5.2024 5.2933 7.3051 7.3716 7.6058 7.8326 8.4047 8.7355 10.2723 10.4756 k = 0.5000 0.2887 0.2785 ( 2112 PWs) bands (ev): -6.2086 -6.2024 -5.5299 -5.5229 -3.9817 -3.9767 0.4151 0.4351 1.8330 1.9309 2.4405 2.5384 3.5535 3.8599 3.9487 4.1989 5.0588 5.1699 7.3785 7.4290 7.6465 7.8445 8.3507 8.6997 10.1984 10.4058 k = 0.5000 0.2887 0.2645 ( 2112 PWs) bands (ev): -6.2361 -6.2300 -5.4938 -5.4868 -3.9863 -3.9807 0.4503 0.4731 1.7719 1.8693 2.4409 2.5393 3.5886 3.8761 4.0210 4.2474 4.9170 5.0530 7.3719 7.4432 7.7624 7.8916 8.3003 8.6535 10.1200 10.3269 k = 0.5000 0.2887 0.2506 ( 2110 PWs) bands (ev): -6.2635 -6.2574 -5.4571 -5.4502 -3.9912 -3.9851 0.4900 0.5155 1.7118 1.8083 2.4358 2.5356 3.6254 3.8931 4.0967 4.2923 4.7807 4.9471 7.3223 7.4328 7.8929 7.9670 8.2639 8.5993 10.0379 10.2409 k = 0.5000 0.2887 0.2367 ( 2112 PWs) bands (ev): -6.2902 -6.2843 -5.4202 -5.4134 -3.9963 -3.9898 0.5340 0.5621 1.6529 1.7485 2.4262 2.5281 3.6580 3.9097 4.1749 4.3276 4.6570 4.8575 7.2644 7.3974 7.9806 8.0599 8.2716 8.5424 9.9532 10.1499 k = 0.5000 0.2887 0.2228 ( 2108 PWs) bands (ev): -6.3161 -6.3104 -5.3835 -5.3769 -4.0016 -3.9947 0.5822 0.6128 1.5958 1.6901 2.4131 2.5179 3.6777 3.9234 4.2543 4.3392 4.5640 4.7906 7.2052 7.3483 7.9747 8.1662 8.3470 8.4979 9.8666 10.0554 k = 0.5000 0.2887 0.2088 ( 2104 PWs) bands (ev): -6.3411 -6.3355 -5.3473 -5.3409 -4.0070 -3.9998 0.6343 0.6673 1.5405 1.6336 2.3975 2.5060 3.6752 3.9273 4.3047 4.3394 4.5278 4.7521 7.1473 7.2923 7.9242 8.2162 8.4589 8.5100 9.7793 9.9587 k = 0.5000 0.2887 0.1949 ( 2100 PWs) bands (ev): -6.3648 -6.3596 -5.3119 -5.3059 -4.0125 -4.0050 0.6902 0.7253 1.4876 1.5795 2.3801 2.4930 3.6450 3.9030 4.2719 4.4147 4.5366 4.7430 7.0920 7.2331 7.8576 8.1805 8.5794 8.6036 9.6921 9.8613 k = 0.5000 0.2887 0.1810 ( 2106 PWs) bands (ev): -6.3873 -6.3823 -5.2776 -5.2720 -4.0178 -4.0102 0.7495 0.7863 1.4372 1.5281 2.3617 2.4797 3.5887 3.8348 4.2750 4.4835 4.5704 4.7575 7.0404 7.1731 7.7842 8.1039 8.7049 8.7271 9.6060 9.7642 k = 0.5000 0.2887 0.1671 ( 2106 PWs) bands (ev): -6.4084 -6.4038 -5.2447 -5.2394 -4.0230 -4.0154 0.8119 0.8499 1.3896 1.4802 2.3429 2.4665 3.5119 3.7338 4.3141 4.5361 4.6292 4.7866 6.9933 7.1138 7.7076 8.0120 8.8323 8.8533 9.5222 9.6686 k = 0.5000 0.2887 0.1532 ( 2106 PWs) bands (ev): -6.4280 -6.4237 -5.2133 -5.2085 -4.0280 -4.0205 0.8770 0.9151 1.3450 1.4365 2.3241 2.4540 3.4209 3.6175 4.3729 4.5803 4.7024 4.8230 6.9514 7.0562 7.6295 7.9128 8.9566 8.9760 9.4416 9.5757 k = 0.5000 0.2887 0.1392 ( 2096 PWs) bands (ev): -6.4461 -6.4421 -5.1838 -5.1795 -4.0327 -4.0254 0.9440 0.9808 1.3039 1.3984 2.3059 2.4427 3.3209 3.4956 4.4409 4.6253 4.7773 4.8635 6.9152 7.0016 7.5515 7.8098 9.0744 9.0924 9.3664 9.4868 k = 0.5000 0.2887 0.1253 ( 2096 PWs) bands (ev): -6.4626 -6.4590 -5.1564 -5.1525 -4.0371 -4.0301 1.0113 1.0448 1.2667 1.3685 2.2884 2.4331 3.2157 3.3729 4.5125 4.6739 4.8445 4.9094 6.8848 6.9513 7.4747 7.7048 9.1776 9.1982 9.3045 9.4049 k = 0.5000 0.2887 0.1114 ( 2096 PWs) bands (ev): -6.4775 -6.4742 -5.1312 -5.1278 -4.0411 -4.0345 1.0742 1.1050 1.2345 1.3517 2.2723 2.4256 3.1079 3.2520 4.5835 4.7266 4.8948 4.9658 6.8594 6.9076 7.3998 7.5992 9.1983 9.2711 9.3206 9.3545 k = 0.5000 0.2887 0.0975 ( 2082 PWs) bands (ev): -6.4906 -6.4878 -5.1085 -5.1056 -4.0446 -4.0385 1.1185 1.1583 1.2151 1.3562 2.2579 2.4207 2.9997 3.1346 4.6507 4.7838 4.9290 5.0279 6.8359 6.8752 7.3277 7.4944 9.1474 9.2311 9.4027 9.4164 k = 0.5000 0.2887 0.0835 ( 2078 PWs) bands (ev): -6.5021 -6.4996 -5.0884 -5.0859 -4.0477 -4.0422 1.1349 1.1638 1.2523 1.3861 2.2460 2.4190 2.8924 3.0224 4.7118 4.8455 4.9532 5.0868 6.8116 6.8588 7.2588 7.3918 9.0952 9.1679 9.4852 9.4959 k = 0.5000 0.2887 0.0696 ( 2086 PWs) bands (ev): -6.5118 -6.5097 -5.0711 -5.0691 -4.0502 -4.0455 1.1325 1.1459 1.3180 1.4329 2.2378 2.4211 2.7876 2.9170 4.7658 4.9101 4.9696 5.1373 6.7911 6.8556 7.1933 7.2930 9.0491 9.1095 9.5582 9.5669 k = 0.5000 0.2887 0.0557 ( 2078 PWs) bands (ev): -6.5197 -6.5181 -5.0567 -5.0551 -4.0522 -4.0483 1.1225 1.1295 1.3845 1.4840 2.2352 2.4275 2.6869 2.8200 4.8131 4.9712 4.9823 5.1759 6.7801 6.8620 7.1303 7.2005 9.0109 9.0590 9.6197 9.6266 k = 0.5000 0.2887 0.0418 ( 2074 PWs) bands (ev): -6.5258 -6.5246 -5.0454 -5.0442 -4.0537 -4.0507 1.1114 1.1165 1.4466 1.5297 2.2411 2.4378 2.5933 2.7329 4.8543 4.9791 5.0384 5.2003 6.7820 6.8763 7.0672 7.1191 8.9816 9.0175 9.6687 9.6738 k = 0.5000 0.2887 0.0278 ( 2080 PWs) bands (ev): -6.5302 -6.5294 -5.0372 -5.0364 -4.0546 -4.0525 1.1028 1.1065 1.5010 1.5623 2.2590 2.4436 2.5188 2.6572 4.8899 4.9741 5.0945 5.2090 6.7983 6.8978 7.0003 7.0541 8.9619 8.9857 9.7044 9.7078 k = 0.5000 0.2887 0.0139 ( 2084 PWs) bands (ev): -6.5327 -6.5323 -5.0322 -5.0318 -4.0549 -4.0538 1.0978 1.0998 1.5434 1.5765 2.2922 2.4020 2.5103 2.5940 4.9199 4.9623 5.1422 5.2015 6.8298 6.9244 6.9358 7.0033 8.9522 8.9641 9.7264 9.7281 k = 0.5000 0.2887-0.0000 ( 2090 PWs) bands (ev): -6.5334 -6.5334 -5.0303 -5.0303 -4.0546 -4.0546 1.0969 1.0969 1.5698 1.5698 2.3414 2.3414 2.5441 2.5441 4.9441 4.9441 5.1787 5.1787 6.8756 6.8756 6.9615 6.9615 8.9529 8.9529 9.7343 9.7343 k = 0.3333 0.5774-0.0000 ( 2082 PWs) bands (ev): -6.3503 -6.3503 -4.6585 -4.6556 -4.6556 -4.6446 1.3274 1.5206 1.5206 1.5294 2.7637 2.7637 2.8751 3.0459 3.0459 3.1039 3.4129 3.4129 8.7735 8.8122 8.9725 8.9725 9.1688 9.1688 10.9125 10.9125 k = 0.3333 0.5774 0.0139 ( 2094 PWs) bands (ev): -6.3497 -6.3492 -4.6921 -4.6894 -4.6198 -4.6144 1.3178 1.4582 1.5331 1.5792 2.7137 2.7783 2.8662 3.0190 3.0682 3.1255 3.4076 3.4725 8.7603 8.8173 8.9469 8.9890 9.1617 9.1654 10.9117 10.9188 k = 0.3333 0.5774 0.0278 ( 2082 PWs) bands (ev): -6.3473 -6.3463 -4.7292 -4.7270 -4.5847 -4.5789 1.2921 1.3944 1.5406 1.6308 2.6555 2.7402 2.8493 2.9620 3.1243 3.1807 3.4581 3.5630 8.7303 8.8228 8.9119 8.9964 9.1446 9.1517 10.9164 10.9305 k = 0.3333 0.5774 0.0418 ( 2076 PWs) bands (ev): -6.3431 -6.3416 -4.7670 -4.7655 -4.5504 -4.5439 1.2567 1.3309 1.5455 1.6711 2.6022 2.6679 2.8385 2.8888 3.2098 3.2558 3.5418 3.6684 8.6900 8.8226 8.8675 8.9947 9.1175 9.1277 10.9267 10.9473 k = 0.3333 0.5774 0.0557 ( 2085 PWs) bands (ev): -6.3372 -6.3351 -4.8054 -4.8046 -4.5168 -4.5097 1.2162 1.2688 1.5430 1.6954 2.5568 2.5809 2.8176 2.8412 3.3110 3.3432 3.6420 3.7818 8.6404 8.8138 8.8154 8.9842 9.0812 9.0939 10.9426 10.9690 k = 0.3333 0.5774 0.0696 ( 2094 PWs) bands (ev): -6.3295 -6.3270 -4.8444 -4.8443 -4.4839 -4.4764 1.1736 1.2091 1.5307 1.7003 2.4880 2.5123 2.7666 2.8606 3.4211 3.4392 3.7509 3.9003 8.5818 8.7507 8.8011 8.9647 9.0360 9.0507 10.9639 10.9956 k = 0.3333 0.5774 0.0835 ( 2094 PWs) bands (ev): -6.3201 -6.3170 -4.8847 -4.8838 -4.4519 -4.4439 1.1309 1.1522 1.5082 1.6851 2.3931 2.4555 2.7532 2.8971 3.5373 3.5417 3.8650 4.0221 8.5145 8.6785 8.7797 8.9361 8.9826 8.9992 10.9907 11.0268 k = 0.3333 0.5774 0.0975 ( 2094 PWs) bands (ev): -6.3089 -6.3054 -4.9255 -4.9238 -4.4208 -4.4123 1.0893 1.0986 1.4766 1.6525 2.2980 2.3825 2.7804 2.9498 3.6492 3.6578 3.9825 4.1465 8.4386 8.5974 8.7514 8.8973 8.9217 8.9414 11.0228 11.0625 k = 0.3333 0.5774 0.1114 ( 2094 PWs) bands (ev): -6.2961 -6.2920 -4.9668 -4.9643 -4.3905 -4.3817 1.0487 1.0496 1.4374 1.6067 2.2038 2.2997 2.8382 3.0169 3.7607 3.7817 4.1021 4.2729 8.3543 8.5076 8.7163 8.8445 8.8540 8.8817 11.0600 11.1026 k = 0.3333 0.5774 0.1253 ( 2091 PWs) bands (ev): -6.2815 -6.2770 -5.0085 -5.0053 -4.3612 -4.3520 1.0027 1.0125 1.3927 1.5522 2.1110 2.2128 2.9172 3.0963 3.8757 3.9085 4.2233 4.4009 8.2618 8.4096 8.6748 8.7756 8.7801 8.8234 11.1023 11.1471 k = 0.3333 0.5774 0.1392 ( 2091 PWs) bands (ev): -6.2653 -6.2603 -5.0506 -5.0466 -4.3328 -4.3235 0.9607 0.9783 1.3444 1.4926 2.0201 2.1250 3.0111 3.1863 3.9933 4.0377 4.3455 4.5301 8.1617 8.3040 8.6270 8.6951 8.7007 8.7630 11.1496 11.1959 k = 0.3333 0.5774 0.1532 ( 2097 PWs) bands (ev): -6.2474 -6.2420 -5.0931 -5.0884 -4.3056 -4.2961 0.9231 0.9475 1.2941 1.4305 1.9314 2.0377 3.1158 3.2852 4.1132 4.1688 4.4681 4.6601 8.0543 8.1912 8.5733 8.6069 8.6166 8.6976 11.2016 11.2491 k = 0.3333 0.5774 0.1671 ( 2112 PWs) bands (ev): -6.2279 -6.2221 -5.1358 -5.1305 -4.2794 -4.2699 0.8897 0.9202 1.2430 1.3678 1.8452 1.9519 3.2287 3.3914 4.2348 4.3015 4.5908 4.7908 7.9402 8.0720 8.5126 8.5141 8.5283 8.6266 11.2585 11.3065 k = 0.3333 0.5774 0.1810 ( 2106 PWs) bands (ev): -6.2068 -6.2006 -5.1788 -5.1728 -4.2544 -4.2449 0.8607 0.8966 1.1923 1.3058 1.7615 1.8680 3.3479 3.5037 4.3576 4.4356 4.7130 4.9218 7.8202 7.9471 8.4134 8.4367 8.4498 8.5501 11.3201 11.3682 k = 0.3333 0.5774 0.1949 ( 2106 PWs) bands (ev): -6.1842 -6.1775 -5.2220 -5.2154 -4.2306 -4.2213 0.8362 0.8769 1.1430 1.2454 1.6805 1.7866 3.4722 3.6212 4.4814 4.5707 4.8344 5.0527 7.6948 7.8171 8.3101 8.3425 8.3809 8.4683 11.3862 11.4343 k = 0.3333 0.5774 0.2088 ( 2106 PWs) bands (ev): -6.1601 -6.1530 -5.2652 -5.2581 -4.2081 -4.1990 0.8162 0.8610 1.0958 1.1874 1.6024 1.7077 3.6005 3.7429 4.6055 4.7065 4.9542 5.1832 7.5649 7.6829 8.2032 8.2464 8.3078 8.3818 11.4570 11.5046 k = 0.3333 0.5774 0.2228 ( 2100 PWs) bands (ev): -6.1345 -6.1270 -5.3086 -5.3009 -4.1870 -4.1783 0.8007 0.8490 1.0512 1.1323 1.5273 1.6317 3.7319 3.8678 4.7296 4.8427 5.0720 5.3128 7.4313 7.5452 8.0937 8.1493 8.2313 8.2910 11.5323 11.5791 k = 0.3333 0.5774 0.2367 ( 2094 PWs) bands (ev): -6.1074 -6.0996 -5.3519 -5.3438 -4.1673 -4.1590 0.7897 0.8408 1.0101 1.0806 1.4553 1.5586 3.8656 3.9950 4.8532 4.9789 5.1868 5.4409 7.2949 7.4049 7.9823 8.0523 8.1520 8.1965 11.6120 11.6577 k = 0.3333 0.5774 0.2506 ( 2088 PWs) bands (ev): -6.0789 -6.0708 -5.3952 -5.3867 -4.1492 -4.1414 0.7832 0.8361 0.9731 1.0325 1.3865 1.4886 4.0006 4.1236 4.9757 5.1147 5.2979 5.5669 7.1568 7.2629 7.8700 7.9564 8.0706 8.0988 11.6959 11.7388 k = 0.3333 0.5774 0.2645 ( 2088 PWs) bands (ev): -6.0492 -6.0407 -5.4383 -5.4294 -4.1326 -4.1255 0.7811 0.8342 0.9411 0.9885 1.3211 1.4218 4.1361 4.2525 5.0964 5.2496 5.4040 5.6897 7.0180 7.1202 7.7580 7.8630 7.9881 7.9986 11.7770 11.7841 k = 0.3333 0.5774 0.2785 ( 2094 PWs) bands (ev): -6.0181 -6.0093 -5.4812 -5.4720 -4.1178 -4.1113 0.7834 0.8336 0.9160 0.9486 1.2590 1.3583 4.2706 4.3800 5.2147 5.3829 5.5039 5.8078 6.8801 6.9779 7.6478 7.7739 7.8968 7.9056 11.8063 11.8227 k = 0.3333 0.5774 0.2924 ( 2094 PWs) bands (ev): -5.9858 -5.9767 -5.5237 -5.5143 -4.1047 -4.0990 0.7901 0.8312 0.9013 0.9131 1.2004 1.2982 4.4029 4.5043 5.3296 5.5138 5.5957 5.9194 6.7448 6.8374 7.5416 7.6911 7.7942 7.8242 11.8371 11.8551 k = 0.3333 0.5774 0.3063 ( 2094 PWs) bands (ev): -5.9523 -5.9430 -5.5660 -5.5563 -4.0934 -4.0885 0.8011 0.8240 0.8822 0.8999 1.1455 1.2417 4.5306 4.6228 5.4402 5.6409 5.6777 6.0213 6.6146 6.7005 7.4427 7.6171 7.6921 7.7456 11.8682 11.8865 k = 0.3333 0.5774 0.3202 ( 2094 PWs) bands (ev): -5.9176 -5.9082 -5.6078 -5.5980 -4.0839 -4.0800 0.8139 0.8163 0.8559 0.9102 1.0944 1.1887 4.6507 4.7316 5.5451 5.7476 5.7626 6.1092 6.4927 6.5697 7.3558 7.5548 7.5924 7.6718 11.8981 11.9153 k = 0.3333 0.5774 0.3342 ( 2097 PWs) bands (ev): -5.8819 -5.8723 -5.6491 -5.6391 -4.0764 -4.0734 0.8046 0.8344 0.8354 0.9284 1.0473 1.1394 4.7589 4.8255 5.6427 5.8033 5.8757 6.1769 6.3839 6.4486 7.2873 7.4975 7.5074 7.6050 11.9250 11.9397 k = 0.3333 0.5774 0.3481 ( 2106 PWs) bands (ev): -5.8452 -5.8355 -5.6898 -5.6797 -4.0709 -4.0688 0.7985 0.8177 0.8579 0.9524 1.0047 1.0939 4.8493 4.8975 5.7303 5.8424 5.9754 6.2182 6.2955 6.3429 7.2446 7.4118 7.4774 7.5481 11.9472 11.9579 k = 0.3333 0.5774 0.3620 ( 2088 PWs) bands (ev): -5.8076 -5.7979 -5.7298 -5.7196 -4.0673 -4.0663 0.7964 0.8059 0.8822 0.9684 0.9813 1.0523 4.9140 4.9396 5.8022 5.8602 6.0516 6.2317 6.2378 6.2629 7.2312 7.3431 7.4669 7.5041 11.9627 11.9684 k = 0.3333 0.5774 0.3759 ( 2094 PWs) bands (ev): -5.7691 -5.7691 -5.7628 -5.7555 -4.0658 -4.0658 0.7988 0.7988 0.8972 0.9494 1.0147 1.0147 4.9456 4.9456 5.8483 5.8483 6.0832 6.2245 6.2245 6.2308 7.2344 7.3116 7.4762 7.4762 11.9700 11.9700 Writing output data file Te.save init_run : 0.54s CPU 0.31s WALL ( 1 calls) electrons : 132.28s CPU 72.64s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.12s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 132.26s CPU 72.61s WALL ( 1 calls) v_of_rho : 0.09s CPU 0.04s WALL ( 1 calls) v_h : 0.08s CPU 0.04s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.14s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.06s WALL ( 316 calls) cegterg : 119.57s CPU 63.54s WALL ( 379 calls) Called by sum_band: Called by *egterg: h_psi : 51.87s CPU 28.70s WALL ( 6655 calls) s_psi : 4.06s CPU 2.14s WALL ( 6655 calls) g_psi : 0.14s CPU 0.06s WALL ( 5960 calls) cdiaghg : 60.79s CPU 31.28s WALL ( 6276 calls) cegterg:over : 3.23s CPU 1.78s WALL ( 5960 calls) cegterg:upda : 2.42s CPU 1.28s WALL ( 5960 calls) cegterg:last : 1.21s CPU 0.63s WALL ( 1011 calls) cdiaghg:chol : 2.91s CPU 1.49s WALL ( 6276 calls) cdiaghg:inve : 0.81s CPU 0.44s WALL ( 6276 calls) cdiaghg:para : 3.48s CPU 1.87s WALL ( 12552 calls) Called by h_psi: h_psi:vloc : 42.96s CPU 23.93s WALL ( 6655 calls) h_psi:vnl : 8.81s CPU 4.72s WALL ( 6655 calls) add_vuspsi : 5.31s CPU 2.89s WALL ( 6655 calls) General routines calbec : 3.41s CPU 1.80s WALL ( 6655 calls) fft : 0.06s CPU 0.03s WALL ( 19 calls) ffts : 0.00s CPU 0.01s WALL ( 4 calls) fftw : 40.07s CPU 22.33s WALL ( 348484 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.38s CPU 0.32s WALL ( 632 calls) Parallel routines fft_scatter : 25.76s CPU 14.21s WALL ( 348507 calls) PWSCF : 2m19.26s CPU 1m25.70s WALL This run was terminated on: 11:11:19 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=