Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:30:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./SrAl2.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 62 38 10 1927 905 137 Max 63 39 11 1932 919 143 Sum 2233 1369 379 69473 32935 5029 bravais-lattice index = 14 lattice parameter (alat) = 11.0829 a.u. unit-cell volume = 962.5966 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 263.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.082892 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 Al 3.00 26.98150 Al( 1.00) Sr 10.00 87.62000 Sr( 1.00) 12 Sym. Ops., with inversion, found (10 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 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 258 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038760 k( 2) = ( 0.0131579 -0.0075967 0.0107434), wk = 0.0038760 k( 3) = ( 0.0263158 -0.0151934 0.0214868), wk = 0.0038760 k( 4) = ( 0.0394737 -0.0227901 0.0322301), wk = 0.0038760 k( 5) = ( 0.0526316 -0.0303869 0.0429735), wk = 0.0038760 k( 6) = ( 0.0657895 -0.0379836 0.0537169), wk = 0.0038760 k( 7) = ( 0.0789474 -0.0455803 0.0644603), wk = 0.0038760 k( 8) = ( 0.0921053 -0.0531770 0.0752036), wk = 0.0038760 k( 9) = ( 0.1052632 -0.0607737 0.0859470), wk = 0.0038760 k( 10) = ( 0.1184210 -0.0683704 0.0966904), wk = 0.0038760 k( 11) = ( 0.1315790 -0.0759671 0.1074338), wk = 0.0038760 k( 12) = ( 0.1447368 -0.0835639 0.1181771), wk = 0.0038760 k( 13) = ( 0.1578947 -0.0911606 0.1289205), wk = 0.0038760 k( 14) = ( 0.1710526 -0.0987573 0.1396639), wk = 0.0038760 k( 15) = ( 0.1842105 -0.1063540 0.1504073), wk = 0.0038760 k( 16) = ( 0.1973684 -0.1139507 0.1611506), wk = 0.0038760 k( 17) = ( 0.2105263 -0.1215474 0.1718940), wk = 0.0038760 k( 18) = ( 0.2236842 -0.1291441 0.1826374), wk = 0.0038760 k( 19) = ( 0.2368421 -0.1367409 0.1933808), wk = 0.0038760 k( 20) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0038760 k( 21) = ( 0.2631579 -0.1519343 0.2148675), wk = 0.0038760 k( 22) = ( 0.2763158 -0.1595310 0.2256109), wk = 0.0038760 k( 23) = ( 0.2894737 -0.1671277 0.2363543), wk = 0.0038760 k( 24) = ( 0.3026316 -0.1747244 0.2470977), wk = 0.0038760 k( 25) = ( 0.3157895 -0.1823211 0.2578410), wk = 0.0038760 k( 26) = ( 0.3289474 -0.1899179 0.2685844), wk = 0.0038760 k( 27) = ( 0.3421053 -0.1975146 0.2793278), wk = 0.0038760 k( 28) = ( 0.3552632 -0.2051113 0.2900712), wk = 0.0038760 k( 29) = ( 0.3684211 -0.2127080 0.3008145), wk = 0.0038760 k( 30) = ( 0.3815789 -0.2203047 0.3115579), wk = 0.0038760 k( 31) = ( 0.3947368 -0.2279014 0.3223013), wk = 0.0038760 k( 32) = ( 0.4078947 -0.2354981 0.3330447), wk = 0.0038760 k( 33) = ( 0.4210526 -0.2430948 0.3437880), wk = 0.0038760 k( 34) = ( 0.4342105 -0.2506916 0.3545314), wk = 0.0038760 k( 35) = ( 0.4473684 -0.2582883 0.3652748), wk = 0.0038760 k( 36) = ( 0.4605263 -0.2658850 0.3760182), wk = 0.0038760 k( 37) = ( 0.4736842 -0.2734817 0.3867615), wk = 0.0038760 k( 38) = ( 0.4868421 -0.2810784 0.3975049), wk = 0.0038760 k( 39) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0038760 k( 40) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0038760 k( 41) = ( 0.5000000 -0.2734817 0.4189917), wk = 0.0038760 k( 42) = ( 0.5000000 -0.2582883 0.4297350), wk = 0.0038760 k( 43) = ( 0.5000000 -0.2430949 0.4404784), wk = 0.0038760 k( 44) = ( 0.5000000 -0.2279014 0.4512218), wk = 0.0038760 k( 45) = ( 0.5000000 -0.2127080 0.4619652), wk = 0.0038760 k( 46) = ( 0.5000000 -0.1975146 0.4727085), wk = 0.0038760 k( 47) = ( 0.5000000 -0.1823211 0.4834519), wk = 0.0038760 k( 48) = ( 0.5000000 -0.1671277 0.4941953), wk = 0.0038760 k( 49) = ( 0.5000000 -0.1519343 0.5049387), wk = 0.0038760 k( 50) = ( 0.5000000 -0.1367409 0.5156821), wk = 0.0038760 k( 51) = ( 0.5000000 -0.1215474 0.5264254), wk = 0.0038760 k( 52) = ( 0.5000000 -0.1063540 0.5371688), wk = 0.0038760 k( 53) = ( 0.5000000 -0.0911606 0.5479122), wk = 0.0038760 k( 54) = ( 0.5000000 -0.0759671 0.5586556), wk = 0.0038760 k( 55) = ( 0.5000000 -0.0607737 0.5693989), wk = 0.0038760 k( 56) = ( 0.5000000 -0.0455803 0.5801423), wk = 0.0038760 k( 57) = ( 0.5000000 -0.0303869 0.5908857), wk = 0.0038760 k( 58) = ( 0.5000000 -0.0151934 0.6016291), wk = 0.0038760 k( 59) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0038760 k( 60) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0038760 k( 61) = ( 0.4910714 0.0154647 0.6123724), wk = 0.0038760 k( 62) = ( 0.4821429 0.0309295 0.6123724), wk = 0.0038760 k( 63) = ( 0.4732143 0.0463942 0.6123724), wk = 0.0038760 k( 64) = ( 0.4642857 0.0618590 0.6123724), wk = 0.0038760 k( 65) = ( 0.4553571 0.0773237 0.6123724), wk = 0.0038760 k( 66) = ( 0.4464286 0.0927884 0.6123724), wk = 0.0038760 k( 67) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0038760 k( 68) = ( 0.4285714 0.1237179 0.6123724), wk = 0.0038760 k( 69) = ( 0.4196429 0.1391826 0.6123724), wk = 0.0038760 k( 70) = ( 0.4107143 0.1546474 0.6123724), wk = 0.0038760 k( 71) = ( 0.4017857 0.1701121 0.6123724), wk = 0.0038760 k( 72) = ( 0.3928571 0.1855769 0.6123724), wk = 0.0038760 k( 73) = ( 0.3839286 0.2010416 0.6123724), wk = 0.0038760 k( 74) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0038760 k( 75) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0038760 k( 76) = ( 0.3658537 0.2112257 0.5974365), wk = 0.0038760 k( 77) = ( 0.3567073 0.2059451 0.5825006), wk = 0.0038760 k( 78) = ( 0.3475610 0.2006644 0.5675647), wk = 0.0038760 k( 79) = ( 0.3384146 0.1953838 0.5526288), wk = 0.0038760 k( 80) = ( 0.3292683 0.1901031 0.5376929), wk = 0.0038760 k( 81) = ( 0.3201219 0.1848225 0.5227570), wk = 0.0038760 k( 82) = ( 0.3109756 0.1795419 0.5078210), wk = 0.0038760 k( 83) = ( 0.3018293 0.1742612 0.4928851), wk = 0.0038760 k( 84) = ( 0.2926829 0.1689806 0.4779492), wk = 0.0038760 k( 85) = ( 0.2835366 0.1636999 0.4630133), wk = 0.0038760 k( 86) = ( 0.2743902 0.1584193 0.4480774), wk = 0.0038760 k( 87) = ( 0.2652439 0.1531386 0.4331415), wk = 0.0038760 k( 88) = ( 0.2560976 0.1478580 0.4182056), wk = 0.0038760 k( 89) = ( 0.2469512 0.1425774 0.4032697), wk = 0.0038760 k( 90) = ( 0.2378049 0.1372967 0.3883337), wk = 0.0038760 k( 91) = ( 0.2286585 0.1320161 0.3733978), wk = 0.0038760 k( 92) = ( 0.2195122 0.1267354 0.3584619), wk = 0.0038760 k( 93) = ( 0.2103658 0.1214548 0.3435260), wk = 0.0038760 k( 94) = ( 0.2012195 0.1161741 0.3285901), wk = 0.0038760 k( 95) = ( 0.1920732 0.1108935 0.3136542), wk = 0.0038760 k( 96) = ( 0.1829268 0.1056129 0.2987183), wk = 0.0038760 k( 97) = ( 0.1737805 0.1003322 0.2837824), wk = 0.0038760 k( 98) = ( 0.1646342 0.0950516 0.2688464), wk = 0.0038760 k( 99) = ( 0.1554878 0.0897709 0.2539105), wk = 0.0038760 k( 100) = ( 0.1463415 0.0844903 0.2389746), wk = 0.0038760 k( 101) = ( 0.1371951 0.0792096 0.2240387), wk = 0.0038760 k( 102) = ( 0.1280488 0.0739290 0.2091028), wk = 0.0038760 k( 103) = ( 0.1189024 0.0686484 0.1941669), wk = 0.0038760 k( 104) = ( 0.1097561 0.0633677 0.1792310), wk = 0.0038760 k( 105) = ( 0.1006098 0.0580871 0.1642950), wk = 0.0038760 k( 106) = ( 0.0914634 0.0528064 0.1493591), wk = 0.0038760 k( 107) = ( 0.0823171 0.0475258 0.1344232), wk = 0.0038760 k( 108) = ( 0.0731707 0.0422451 0.1194873), wk = 0.0038760 k( 109) = ( 0.0640244 0.0369645 0.1045514), wk = 0.0038760 k( 110) = ( 0.0548780 0.0316839 0.0896155), wk = 0.0038760 k( 111) = ( 0.0457317 0.0264032 0.0746796), wk = 0.0038760 k( 112) = ( 0.0365854 0.0211226 0.0597436), wk = 0.0038760 k( 113) = ( 0.0274390 0.0158419 0.0448077), wk = 0.0038760 k( 114) = ( 0.0182927 0.0105613 0.0298718), wk = 0.0038760 k( 115) = ( 0.0091463 0.0052806 0.0149359), wk = 0.0038760 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038760 k( 117) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038760 k( 118) = ( 0.0151515 0.0087477 0.0061856), wk = 0.0038760 k( 119) = ( 0.0303030 0.0174955 0.0123712), wk = 0.0038760 k( 120) = ( 0.0454546 0.0262432 0.0185567), wk = 0.0038760 k( 121) = ( 0.0606061 0.0349909 0.0247423), wk = 0.0038760 k( 122) = ( 0.0757576 0.0437387 0.0309279), wk = 0.0038760 k( 123) = ( 0.0909091 0.0524864 0.0371135), wk = 0.0038760 k( 124) = ( 0.1060606 0.0612341 0.0432991), wk = 0.0038760 k( 125) = ( 0.1212121 0.0699819 0.0494846), wk = 0.0038760 k( 126) = ( 0.1363636 0.0787296 0.0556702), wk = 0.0038760 k( 127) = ( 0.1515151 0.0874773 0.0618558), wk = 0.0038760 k( 128) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0038760 k( 129) = ( 0.1818182 0.1049728 0.0742270), wk = 0.0038760 k( 130) = ( 0.1969697 0.1137205 0.0804125), wk = 0.0038760 k( 131) = ( 0.2121212 0.1224682 0.0865981), wk = 0.0038760 k( 132) = ( 0.2272727 0.1312160 0.0927837), wk = 0.0038760 k( 133) = ( 0.2424242 0.1399637 0.0989693), wk = 0.0038760 k( 134) = ( 0.2575758 0.1487114 0.1051549), wk = 0.0038760 k( 135) = ( 0.2727273 0.1574592 0.1113404), wk = 0.0038760 k( 136) = ( 0.2878788 0.1662069 0.1175260), wk = 0.0038760 k( 137) = ( 0.3030303 0.1749546 0.1237116), wk = 0.0038760 k( 138) = ( 0.3181818 0.1837024 0.1298972), wk = 0.0038760 k( 139) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0038760 k( 140) = ( 0.3484849 0.2011978 0.1422683), wk = 0.0038760 k( 141) = ( 0.3636364 0.2099456 0.1484539), wk = 0.0038760 k( 142) = ( 0.3787879 0.2186933 0.1546395), wk = 0.0038760 k( 143) = ( 0.3939394 0.2274410 0.1608251), wk = 0.0038760 k( 144) = ( 0.4090909 0.2361887 0.1670107), wk = 0.0038760 k( 145) = ( 0.4242424 0.2449365 0.1731962), wk = 0.0038760 k( 146) = ( 0.4393939 0.2536842 0.1793818), wk = 0.0038760 k( 147) = ( 0.4545455 0.2624319 0.1855674), wk = 0.0038760 k( 148) = ( 0.4696970 0.2711797 0.1917530), wk = 0.0038760 k( 149) = ( 0.4848485 0.2799274 0.1979386), wk = 0.0038760 k( 150) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0038760 k( 151) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0038760 k( 152) = ( 0.5052083 0.2736400 0.2126293), wk = 0.0038760 k( 153) = ( 0.5104167 0.2586048 0.2211345), wk = 0.0038760 k( 154) = ( 0.5156250 0.2435696 0.2296397), wk = 0.0038760 k( 155) = ( 0.5208333 0.2285345 0.2381448), wk = 0.0038760 k( 156) = ( 0.5260417 0.2134993 0.2466500), wk = 0.0038760 k( 157) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0038760 k( 158) = ( 0.5364583 0.1834290 0.2636604), wk = 0.0038760 k( 159) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0038760 k( 160) = ( 0.5468750 0.1533587 0.2806707), wk = 0.0038760 k( 161) = ( 0.5520833 0.1383235 0.2891759), wk = 0.0038760 k( 162) = ( 0.5572917 0.1232883 0.2976810), wk = 0.0038760 k( 163) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0038760 k( 164) = ( 0.5677083 0.0932180 0.3146914), wk = 0.0038760 k( 165) = ( 0.5729167 0.0781829 0.3231966), wk = 0.0038760 k( 166) = ( 0.5781250 0.0631477 0.3317017), wk = 0.0038760 k( 167) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0038760 k( 168) = ( 0.5885417 0.0330774 0.3487121), wk = 0.0038760 k( 169) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0038760 k( 170) = ( 0.5989583 0.0030070 0.3657224), wk = 0.0038760 k( 171) = ( 0.6041667 -0.0120281 0.3742276), wk = 0.0038760 k( 172) = ( 0.6093750 -0.0270633 0.3827328), wk = 0.0038760 k( 173) = ( 0.6145833 -0.0420985 0.3912379), wk = 0.0038760 k( 174) = ( 0.6197917 -0.0571336 0.3997431), wk = 0.0038760 k( 175) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0038760 k( 176) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0038760 k( 177) = ( 0.6160714 -0.0670139 0.4228286), wk = 0.0038760 k( 178) = ( 0.6071429 -0.0618590 0.4374089), wk = 0.0038760 k( 179) = ( 0.5982143 -0.0567040 0.4519892), wk = 0.0038760 k( 180) = ( 0.5892857 -0.0515491 0.4665695), wk = 0.0038760 k( 181) = ( 0.5803571 -0.0463942 0.4811498), wk = 0.0038760 k( 182) = ( 0.5714286 -0.0412393 0.4957301), wk = 0.0038760 k( 183) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0038760 k( 184) = ( 0.5535714 -0.0309295 0.5248907), wk = 0.0038760 k( 185) = ( 0.5446429 -0.0257746 0.5394710), wk = 0.0038760 k( 186) = ( 0.5357143 -0.0206197 0.5540512), wk = 0.0038760 k( 187) = ( 0.5267857 -0.0154647 0.5686316), wk = 0.0038760 k( 188) = ( 0.5178571 -0.0103098 0.5832118), wk = 0.0038760 k( 189) = ( 0.5089286 -0.0051549 0.5977921), wk = 0.0038760 k( 190) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0038760 k( 191) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0038760 k( 192) = ( 0.5000000 0.0106917 0.5972521), wk = 0.0038760 k( 193) = ( 0.5000000 0.0213833 0.5821318), wk = 0.0038760 k( 194) = ( 0.5000000 0.0320750 0.5670115), wk = 0.0038760 k( 195) = ( 0.5000000 0.0427667 0.5518912), wk = 0.0038760 k( 196) = ( 0.5000000 0.0534584 0.5367709), wk = 0.0038760 k( 197) = ( 0.5000000 0.0641500 0.5216506), wk = 0.0038760 k( 198) = ( 0.5000000 0.0748417 0.5065303), wk = 0.0038760 k( 199) = ( 0.5000000 0.0855334 0.4914100), wk = 0.0038760 k( 200) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0038760 k( 201) = ( 0.5000000 0.1069167 0.4611694), wk = 0.0038760 k( 202) = ( 0.5000000 0.1176084 0.4460491), wk = 0.0038760 k( 203) = ( 0.5000000 0.1283001 0.4309288), wk = 0.0038760 k( 204) = ( 0.5000000 0.1389917 0.4158084), wk = 0.0038760 k( 205) = ( 0.5000000 0.1496834 0.4006881), wk = 0.0038760 k( 206) = ( 0.5000000 0.1603751 0.3855678), wk = 0.0038760 k( 207) = ( 0.5000000 0.1710667 0.3704475), wk = 0.0038760 k( 208) = ( 0.5000000 0.1817584 0.3553272), wk = 0.0038760 k( 209) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0038760 k( 210) = ( 0.5000000 0.2031418 0.3250866), wk = 0.0038760 k( 211) = ( 0.5000000 0.2138334 0.3099663), wk = 0.0038760 k( 212) = ( 0.5000000 0.2245251 0.2948460), wk = 0.0038760 k( 213) = ( 0.5000000 0.2352168 0.2797257), wk = 0.0038760 k( 214) = ( 0.5000000 0.2459084 0.2646054), wk = 0.0038760 k( 215) = ( 0.5000000 0.2566001 0.2494851), wk = 0.0038760 k( 216) = ( 0.5000000 0.2672918 0.2343648), wk = 0.0038760 k( 217) = ( 0.5000000 0.2779835 0.2192445), wk = 0.0038760 k( 218) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0038760 k( 219) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0038760 k( 220) = ( 0.4947917 0.2856681 0.2211345), wk = 0.0038760 k( 221) = ( 0.4895833 0.2826611 0.2381448), wk = 0.0038760 k( 222) = ( 0.4843750 0.2796540 0.2551552), wk = 0.0038760 k( 223) = ( 0.4791667 0.2766470 0.2721655), wk = 0.0038760 k( 224) = ( 0.4739583 0.2736400 0.2891759), wk = 0.0038760 k( 225) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0038760 k( 226) = ( 0.4635417 0.2676259 0.3231966), wk = 0.0038760 k( 227) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0038760 k( 228) = ( 0.4531250 0.2616118 0.3572173), wk = 0.0038760 k( 229) = ( 0.4479167 0.2586048 0.3742276), wk = 0.0038760 k( 230) = ( 0.4427083 0.2555978 0.3912379), wk = 0.0038760 k( 231) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0038760 k( 232) = ( 0.4322917 0.2495837 0.4252586), wk = 0.0038760 k( 233) = ( 0.4270833 0.2465767 0.4422690), wk = 0.0038760 k( 234) = ( 0.4218750 0.2435696 0.4592793), wk = 0.0038760 k( 235) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0038760 k( 236) = ( 0.4114583 0.2375556 0.4933000), wk = 0.0038760 k( 237) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0038760 k( 238) = ( 0.4010417 0.2315415 0.5273207), wk = 0.0038760 k( 239) = ( 0.3958333 0.2285345 0.5443311), wk = 0.0038760 k( 240) = ( 0.3906250 0.2255274 0.5613414), wk = 0.0038760 k( 241) = ( 0.3854167 0.2225204 0.5783517), wk = 0.0038760 k( 242) = ( 0.3802083 0.2195134 0.5953621), wk = 0.0038760 k( 243) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0038760 k( 244) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0038760 k( 245) = ( 0.6160714 -0.0876335 0.4082483), wk = 0.0038760 k( 246) = ( 0.6071429 -0.1030983 0.4082483), wk = 0.0038760 k( 247) = ( 0.5982143 -0.1185630 0.4082483), wk = 0.0038760 k( 248) = ( 0.5892857 -0.1340277 0.4082483), wk = 0.0038760 k( 249) = ( 0.5803571 -0.1494925 0.4082483), wk = 0.0038760 k( 250) = ( 0.5714286 -0.1649572 0.4082483), wk = 0.0038760 k( 251) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0038760 k( 252) = ( 0.5535714 -0.1958867 0.4082483), wk = 0.0038760 k( 253) = ( 0.5446429 -0.2113514 0.4082483), wk = 0.0038760 k( 254) = ( 0.5357143 -0.2268162 0.4082483), wk = 0.0038760 k( 255) = ( 0.5267857 -0.2422809 0.4082483), wk = 0.0038760 k( 256) = ( 0.5178571 -0.2577456 0.4082483), wk = 0.0038760 k( 257) = ( 0.5089286 -0.2732104 0.4082483), wk = 0.0038760 k( 258) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0038760 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038760 k( 2) = ( 0.0131579 -0.0000000 0.0131579), wk = 0.0038760 k( 3) = ( 0.0263158 -0.0000000 0.0263158), wk = 0.0038760 k( 4) = ( 0.0394737 0.0000000 0.0394737), wk = 0.0038760 k( 5) = ( 0.0526316 -0.0000000 0.0526316), wk = 0.0038760 k( 6) = ( 0.0657895 0.0000000 0.0657895), wk = 0.0038760 k( 7) = ( 0.0789474 0.0000000 0.0789474), wk = 0.0038760 k( 8) = ( 0.0921053 -0.0000000 0.0921053), wk = 0.0038760 k( 9) = ( 0.1052632 -0.0000000 0.1052632), wk = 0.0038760 k( 10) = ( 0.1184210 0.0000000 0.1184210), wk = 0.0038760 k( 11) = ( 0.1315790 0.0000000 0.1315790), wk = 0.0038760 k( 12) = ( 0.1447368 0.0000000 0.1447368), wk = 0.0038760 k( 13) = ( 0.1578947 0.0000000 0.1578947), wk = 0.0038760 k( 14) = ( 0.1710526 0.0000000 0.1710526), wk = 0.0038760 k( 15) = ( 0.1842105 -0.0000000 0.1842105), wk = 0.0038760 k( 16) = ( 0.1973684 0.0000000 0.1973684), wk = 0.0038760 k( 17) = ( 0.2105263 -0.0000000 0.2105263), wk = 0.0038760 k( 18) = ( 0.2236842 -0.0000000 0.2236842), wk = 0.0038760 k( 19) = ( 0.2368421 -0.0000000 0.2368421), wk = 0.0038760 k( 20) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0038760 k( 21) = ( 0.2631579 0.0000000 0.2631579), wk = 0.0038760 k( 22) = ( 0.2763158 0.0000000 0.2763158), wk = 0.0038760 k( 23) = ( 0.2894737 0.0000000 0.2894737), wk = 0.0038760 k( 24) = ( 0.3026316 0.0000000 0.3026316), wk = 0.0038760 k( 25) = ( 0.3157895 0.0000000 0.3157895), wk = 0.0038760 k( 26) = ( 0.3289474 0.0000000 0.3289474), wk = 0.0038760 k( 27) = ( 0.3421053 0.0000000 0.3421053), wk = 0.0038760 k( 28) = ( 0.3552632 0.0000000 0.3552632), wk = 0.0038760 k( 29) = ( 0.3684211 0.0000000 0.3684211), wk = 0.0038760 k( 30) = ( 0.3815789 -0.0000000 0.3815789), wk = 0.0038760 k( 31) = ( 0.3947368 0.0000000 0.3947368), wk = 0.0038760 k( 32) = ( 0.4078947 -0.0000000 0.4078947), wk = 0.0038760 k( 33) = ( 0.4210526 -0.0000000 0.4210526), wk = 0.0038760 k( 34) = ( 0.4342105 0.0000000 0.4342105), wk = 0.0038760 k( 35) = ( 0.4473684 -0.0000000 0.4473684), wk = 0.0038760 k( 36) = ( 0.4605263 -0.0000000 0.4605263), wk = 0.0038760 k( 37) = ( 0.4736842 -0.0000000 0.4736842), wk = 0.0038760 k( 38) = ( 0.4868421 0.0000000 0.4868421), wk = 0.0038760 k( 39) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0038760 k( 40) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0038760 k( 41) = ( 0.5000000 0.0131579 0.5131579), wk = 0.0038760 k( 42) = ( 0.5000000 0.0263158 0.5263158), wk = 0.0038760 k( 43) = ( 0.5000000 0.0394737 0.5394737), wk = 0.0038760 k( 44) = ( 0.5000000 0.0526316 0.5526316), wk = 0.0038760 k( 45) = ( 0.5000000 0.0657895 0.5657895), wk = 0.0038760 k( 46) = ( 0.5000000 0.0789474 0.5789474), wk = 0.0038760 k( 47) = ( 0.5000000 0.0921053 0.5921053), wk = 0.0038760 k( 48) = ( 0.5000000 0.1052632 0.6052632), wk = 0.0038760 k( 49) = ( 0.5000000 0.1184210 0.6184211), wk = 0.0038760 k( 50) = ( 0.5000000 0.1315790 0.6315789), wk = 0.0038760 k( 51) = ( 0.5000000 0.1447368 0.6447368), wk = 0.0038760 k( 52) = ( 0.5000000 0.1578947 0.6578947), wk = 0.0038760 k( 53) = ( 0.5000000 0.1710526 0.6710526), wk = 0.0038760 k( 54) = ( 0.5000000 0.1842105 0.6842105), wk = 0.0038760 k( 55) = ( 0.5000000 0.1973684 0.6973684), wk = 0.0038760 k( 56) = ( 0.5000000 0.2105263 0.7105263), wk = 0.0038760 k( 57) = ( 0.5000000 0.2236842 0.7236842), wk = 0.0038760 k( 58) = ( 0.5000000 0.2368421 0.7368421), wk = 0.0038760 k( 59) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0038760 k( 60) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0038760 k( 61) = ( 0.4910714 0.2589286 0.7500000), wk = 0.0038760 k( 62) = ( 0.4821429 0.2678571 0.7500000), wk = 0.0038760 k( 63) = ( 0.4732143 0.2767857 0.7500000), wk = 0.0038760 k( 64) = ( 0.4642857 0.2857143 0.7500000), wk = 0.0038760 k( 65) = ( 0.4553571 0.2946429 0.7500000), wk = 0.0038760 k( 66) = ( 0.4464286 0.3035714 0.7500000), wk = 0.0038760 k( 67) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0038760 k( 68) = ( 0.4285714 0.3214286 0.7500000), wk = 0.0038760 k( 69) = ( 0.4196429 0.3303571 0.7500000), wk = 0.0038760 k( 70) = ( 0.4107143 0.3392857 0.7500000), wk = 0.0038760 k( 71) = ( 0.4017857 0.3482143 0.7500000), wk = 0.0038760 k( 72) = ( 0.3928571 0.3571429 0.7500000), wk = 0.0038760 k( 73) = ( 0.3839286 0.3660714 0.7500000), wk = 0.0038760 k( 74) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0038760 k( 75) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0038760 k( 76) = ( 0.3658537 0.3658537 0.7317073), wk = 0.0038760 k( 77) = ( 0.3567073 0.3567073 0.7134146), wk = 0.0038760 k( 78) = ( 0.3475610 0.3475610 0.6951219), wk = 0.0038760 k( 79) = ( 0.3384146 0.3384146 0.6768293), wk = 0.0038760 k( 80) = ( 0.3292683 0.3292683 0.6585366), wk = 0.0038760 k( 81) = ( 0.3201219 0.3201219 0.6402439), wk = 0.0038760 k( 82) = ( 0.3109756 0.3109756 0.6219512), wk = 0.0038760 k( 83) = ( 0.3018293 0.3018293 0.6036585), wk = 0.0038760 k( 84) = ( 0.2926829 0.2926829 0.5853658), wk = 0.0038760 k( 85) = ( 0.2835366 0.2835366 0.5670732), wk = 0.0038760 k( 86) = ( 0.2743902 0.2743902 0.5487805), wk = 0.0038760 k( 87) = ( 0.2652439 0.2652439 0.5304878), wk = 0.0038760 k( 88) = ( 0.2560976 0.2560976 0.5121951), wk = 0.0038760 k( 89) = ( 0.2469512 0.2469512 0.4939024), wk = 0.0038760 k( 90) = ( 0.2378049 0.2378049 0.4756098), wk = 0.0038760 k( 91) = ( 0.2286585 0.2286585 0.4573171), wk = 0.0038760 k( 92) = ( 0.2195122 0.2195122 0.4390244), wk = 0.0038760 k( 93) = ( 0.2103658 0.2103658 0.4207317), wk = 0.0038760 k( 94) = ( 0.2012195 0.2012195 0.4024390), wk = 0.0038760 k( 95) = ( 0.1920732 0.1920732 0.3841463), wk = 0.0038760 k( 96) = ( 0.1829268 0.1829268 0.3658537), wk = 0.0038760 k( 97) = ( 0.1737805 0.1737805 0.3475610), wk = 0.0038760 k( 98) = ( 0.1646342 0.1646342 0.3292683), wk = 0.0038760 k( 99) = ( 0.1554878 0.1554878 0.3109756), wk = 0.0038760 k( 100) = ( 0.1463415 0.1463415 0.2926829), wk = 0.0038760 k( 101) = ( 0.1371951 0.1371951 0.2743902), wk = 0.0038760 k( 102) = ( 0.1280488 0.1280488 0.2560976), wk = 0.0038760 k( 103) = ( 0.1189024 0.1189024 0.2378049), wk = 0.0038760 k( 104) = ( 0.1097561 0.1097561 0.2195122), wk = 0.0038760 k( 105) = ( 0.1006098 0.1006098 0.2012195), wk = 0.0038760 k( 106) = ( 0.0914634 0.0914634 0.1829268), wk = 0.0038760 k( 107) = ( 0.0823171 0.0823171 0.1646342), wk = 0.0038760 k( 108) = ( 0.0731707 0.0731707 0.1463415), wk = 0.0038760 k( 109) = ( 0.0640244 0.0640244 0.1280488), wk = 0.0038760 k( 110) = ( 0.0548780 0.0548780 0.1097561), wk = 0.0038760 k( 111) = ( 0.0457317 0.0457317 0.0914634), wk = 0.0038760 k( 112) = ( 0.0365854 0.0365854 0.0731707), wk = 0.0038760 k( 113) = ( 0.0274390 0.0274390 0.0548780), wk = 0.0038760 k( 114) = ( 0.0182927 0.0182927 0.0365854), wk = 0.0038760 k( 115) = ( 0.0091463 0.0091463 0.0182927), wk = 0.0038760 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038760 k( 117) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038760 k( 118) = ( 0.0151515 0.0151515 0.0151515), wk = 0.0038760 k( 119) = ( 0.0303030 0.0303030 0.0303030), wk = 0.0038760 k( 120) = ( 0.0454546 0.0454546 0.0454546), wk = 0.0038760 k( 121) = ( 0.0606061 0.0606061 0.0606061), wk = 0.0038760 k( 122) = ( 0.0757576 0.0757576 0.0757576), wk = 0.0038760 k( 123) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0038760 k( 124) = ( 0.1060606 0.1060606 0.1060606), wk = 0.0038760 k( 125) = ( 0.1212121 0.1212121 0.1212121), wk = 0.0038760 k( 126) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0038760 k( 127) = ( 0.1515151 0.1515151 0.1515151), wk = 0.0038760 k( 128) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0038760 k( 129) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0038760 k( 130) = ( 0.1969697 0.1969697 0.1969697), wk = 0.0038760 k( 131) = ( 0.2121212 0.2121212 0.2121212), wk = 0.0038760 k( 132) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0038760 k( 133) = ( 0.2424242 0.2424242 0.2424242), wk = 0.0038760 k( 134) = ( 0.2575758 0.2575758 0.2575758), wk = 0.0038760 k( 135) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0038760 k( 136) = ( 0.2878788 0.2878788 0.2878788), wk = 0.0038760 k( 137) = ( 0.3030303 0.3030303 0.3030303), wk = 0.0038760 k( 138) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0038760 k( 139) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0038760 k( 140) = ( 0.3484849 0.3484849 0.3484849), wk = 0.0038760 k( 141) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0038760 k( 142) = ( 0.3787879 0.3787879 0.3787879), wk = 0.0038760 k( 143) = ( 0.3939394 0.3939394 0.3939394), wk = 0.0038760 k( 144) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0038760 k( 145) = ( 0.4242424 0.4242424 0.4242424), wk = 0.0038760 k( 146) = ( 0.4393939 0.4393939 0.4393939), wk = 0.0038760 k( 147) = ( 0.4545455 0.4545455 0.4545455), wk = 0.0038760 k( 148) = ( 0.4696970 0.4696970 0.4696970), wk = 0.0038760 k( 149) = ( 0.4848485 0.4848485 0.4848485), wk = 0.0038760 k( 150) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038760 k( 151) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038760 k( 152) = ( 0.5052083 0.4895833 0.5052083), wk = 0.0038760 k( 153) = ( 0.5104167 0.4791667 0.5104167), wk = 0.0038760 k( 154) = ( 0.5156250 0.4687500 0.5156250), wk = 0.0038760 k( 155) = ( 0.5208333 0.4583333 0.5208333), wk = 0.0038760 k( 156) = ( 0.5260417 0.4479167 0.5260417), wk = 0.0038760 k( 157) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0038760 k( 158) = ( 0.5364583 0.4270833 0.5364583), wk = 0.0038760 k( 159) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0038760 k( 160) = ( 0.5468750 0.4062500 0.5468750), wk = 0.0038760 k( 161) = ( 0.5520833 0.3958333 0.5520833), wk = 0.0038760 k( 162) = ( 0.5572917 0.3854167 0.5572917), wk = 0.0038760 k( 163) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0038760 k( 164) = ( 0.5677083 0.3645833 0.5677083), wk = 0.0038760 k( 165) = ( 0.5729167 0.3541667 0.5729167), wk = 0.0038760 k( 166) = ( 0.5781250 0.3437500 0.5781250), wk = 0.0038760 k( 167) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0038760 k( 168) = ( 0.5885417 0.3229167 0.5885417), wk = 0.0038760 k( 169) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0038760 k( 170) = ( 0.5989583 0.3020833 0.5989583), wk = 0.0038760 k( 171) = ( 0.6041667 0.2916667 0.6041667), wk = 0.0038760 k( 172) = ( 0.6093750 0.2812500 0.6093750), wk = 0.0038760 k( 173) = ( 0.6145833 0.2708333 0.6145833), wk = 0.0038760 k( 174) = ( 0.6197917 0.2604167 0.6197917), wk = 0.0038760 k( 175) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0038760 k( 176) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0038760 k( 177) = ( 0.6160714 0.2500000 0.6339286), wk = 0.0038760 k( 178) = ( 0.6071429 0.2500000 0.6428571), wk = 0.0038760 k( 179) = ( 0.5982143 0.2500000 0.6517857), wk = 0.0038760 k( 180) = ( 0.5892857 0.2500000 0.6607143), wk = 0.0038760 k( 181) = ( 0.5803571 0.2500000 0.6696429), wk = 0.0038760 k( 182) = ( 0.5714286 0.2500000 0.6785714), wk = 0.0038760 k( 183) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0038760 k( 184) = ( 0.5535714 0.2500000 0.6964286), wk = 0.0038760 k( 185) = ( 0.5446429 0.2500000 0.7053571), wk = 0.0038760 k( 186) = ( 0.5357143 0.2500000 0.7142857), wk = 0.0038760 k( 187) = ( 0.5267857 0.2500000 0.7232143), wk = 0.0038760 k( 188) = ( 0.5178571 0.2500000 0.7321429), wk = 0.0038760 k( 189) = ( 0.5089286 0.2500000 0.7410714), wk = 0.0038760 k( 190) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0038760 k( 191) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0038760 k( 192) = ( 0.5000000 0.2592593 0.7407407), wk = 0.0038760 k( 193) = ( 0.5000000 0.2685185 0.7314815), wk = 0.0038760 k( 194) = ( 0.5000000 0.2777778 0.7222222), wk = 0.0038760 k( 195) = ( 0.5000000 0.2870370 0.7129630), wk = 0.0038760 k( 196) = ( 0.5000000 0.2962963 0.7037037), wk = 0.0038760 k( 197) = ( 0.5000000 0.3055556 0.6944444), wk = 0.0038760 k( 198) = ( 0.5000000 0.3148148 0.6851852), wk = 0.0038760 k( 199) = ( 0.5000000 0.3240741 0.6759259), wk = 0.0038760 k( 200) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0038760 k( 201) = ( 0.5000000 0.3425926 0.6574074), wk = 0.0038760 k( 202) = ( 0.5000000 0.3518519 0.6481482), wk = 0.0038760 k( 203) = ( 0.5000000 0.3611111 0.6388889), wk = 0.0038760 k( 204) = ( 0.5000000 0.3703704 0.6296296), wk = 0.0038760 k( 205) = ( 0.5000000 0.3796296 0.6203704), wk = 0.0038760 k( 206) = ( 0.5000000 0.3888889 0.6111111), wk = 0.0038760 k( 207) = ( 0.5000000 0.3981481 0.6018518), wk = 0.0038760 k( 208) = ( 0.5000000 0.4074074 0.5925926), wk = 0.0038760 k( 209) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0038760 k( 210) = ( 0.5000000 0.4259259 0.5740741), wk = 0.0038760 k( 211) = ( 0.5000000 0.4351852 0.5648148), wk = 0.0038760 k( 212) = ( 0.5000000 0.4444444 0.5555556), wk = 0.0038760 k( 213) = ( 0.5000000 0.4537037 0.5462963), wk = 0.0038760 k( 214) = ( 0.5000000 0.4629630 0.5370370), wk = 0.0038760 k( 215) = ( 0.5000000 0.4722222 0.5277778), wk = 0.0038760 k( 216) = ( 0.5000000 0.4814815 0.5185185), wk = 0.0038760 k( 217) = ( 0.5000000 0.4907407 0.5092593), wk = 0.0038760 k( 218) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038760 k( 219) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038760 k( 220) = ( 0.4947917 0.4947917 0.5104167), wk = 0.0038760 k( 221) = ( 0.4895833 0.4895833 0.5208333), wk = 0.0038760 k( 222) = ( 0.4843750 0.4843750 0.5312500), wk = 0.0038760 k( 223) = ( 0.4791667 0.4791667 0.5416667), wk = 0.0038760 k( 224) = ( 0.4739583 0.4739583 0.5520833), wk = 0.0038760 k( 225) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0038760 k( 226) = ( 0.4635417 0.4635417 0.5729167), wk = 0.0038760 k( 227) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0038760 k( 228) = ( 0.4531250 0.4531250 0.5937500), wk = 0.0038760 k( 229) = ( 0.4479167 0.4479167 0.6041667), wk = 0.0038760 k( 230) = ( 0.4427083 0.4427083 0.6145833), wk = 0.0038760 k( 231) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0038760 k( 232) = ( 0.4322917 0.4322917 0.6354167), wk = 0.0038760 k( 233) = ( 0.4270833 0.4270833 0.6458333), wk = 0.0038760 k( 234) = ( 0.4218750 0.4218750 0.6562500), wk = 0.0038760 k( 235) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0038760 k( 236) = ( 0.4114583 0.4114583 0.6770833), wk = 0.0038760 k( 237) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0038760 k( 238) = ( 0.4010417 0.4010417 0.6979167), wk = 0.0038760 k( 239) = ( 0.3958333 0.3958333 0.7083333), wk = 0.0038760 k( 240) = ( 0.3906250 0.3906250 0.7187500), wk = 0.0038760 k( 241) = ( 0.3854167 0.3854167 0.7291667), wk = 0.0038760 k( 242) = ( 0.3802083 0.3802083 0.7395833), wk = 0.0038760 k( 243) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0038760 k( 244) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0038760 k( 245) = ( 0.6160714 0.2321429 0.6160714), wk = 0.0038760 k( 246) = ( 0.6071429 0.2142857 0.6071429), wk = 0.0038760 k( 247) = ( 0.5982143 0.1964286 0.5982143), wk = 0.0038760 k( 248) = ( 0.5892857 0.1785714 0.5892857), wk = 0.0038760 k( 249) = ( 0.5803571 0.1607143 0.5803571), wk = 0.0038760 k( 250) = ( 0.5714286 0.1428571 0.5714286), wk = 0.0038760 k( 251) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0038760 k( 252) = ( 0.5535714 0.1071429 0.5535714), wk = 0.0038760 k( 253) = ( 0.5446429 0.0892857 0.5446429), wk = 0.0038760 k( 254) = ( 0.5357143 0.0714286 0.5357143), wk = 0.0038760 k( 255) = ( 0.5267857 0.0535714 0.5267857), wk = 0.0038760 k( 256) = ( 0.5178571 0.0357143 0.5178571), wk = 0.0038760 k( 257) = ( 0.5089286 0.0178571 0.5089286), wk = 0.0038760 k( 258) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0038760 Dense grid: 69473 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 32935 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 240, 40) NL pseudopotentials 0.37 Mb ( 120, 204) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1928) G-vector shells 0.00 Mb ( 471) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.59 Mb ( 240, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.25 Mb ( 204, 2, 40) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./SrAl2.save/charge-density.dat Starting wfc are 64 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.5 secs Computing kpt #: 2 total cpu time spent up to now is 3.0 secs Computing kpt #: 3 total cpu time spent up to now is 3.6 secs Computing kpt #: 4 total cpu time spent up to now is 4.2 secs Computing kpt #: 5 total cpu time spent up to now is 4.8 secs Computing kpt #: 6 total cpu time spent up to now is 5.3 secs Computing kpt #: 7 total cpu time spent up to now is 5.8 secs Computing kpt #: 8 total cpu time spent up to now is 6.3 secs Computing kpt #: 9 total cpu time spent up to now is 6.8 secs Computing kpt #: 10 total cpu time spent up to now is 7.3 secs Computing kpt #: 11 total cpu time spent up to now is 7.8 secs Computing kpt #: 12 total cpu time spent up to now is 8.2 secs Computing kpt #: 13 total cpu time spent up to now is 8.7 secs Computing kpt #: 14 total cpu time spent up to now is 9.2 secs Computing kpt #: 15 total cpu time spent up to now is 9.7 secs Computing kpt #: 16 total cpu time spent up to now is 10.4 secs Computing kpt #: 17 total cpu time spent up to now is 11.1 secs Computing kpt #: 18 total cpu time spent up to now is 11.7 secs Computing kpt #: 19 total cpu time spent up to now is 12.4 secs Computing kpt #: 20 total cpu time spent up to now is 13.1 secs Computing kpt #: 21 total cpu time spent up to now is 13.8 secs Computing kpt #: 22 total cpu time spent up to now is 14.5 secs Computing kpt #: 23 total cpu time spent up to now is 15.1 secs Computing kpt #: 24 total cpu time spent up to now is 15.8 secs Computing kpt #: 25 total cpu time spent up to now is 16.5 secs Computing kpt #: 26 total cpu time spent up to now is 17.1 secs Computing kpt #: 27 total cpu time spent up to now is 17.7 secs Computing kpt #: 28 total cpu time spent up to now is 18.4 secs Computing kpt #: 29 total cpu time spent up to now is 19.0 secs Computing kpt #: 30 total cpu time spent up to now is 19.7 secs Computing kpt #: 31 total cpu time spent up to now is 20.3 secs Computing kpt #: 32 total cpu time spent up to now is 21.1 secs Computing kpt #: 33 total cpu time spent up to now is 21.8 secs Computing kpt #: 34 total cpu time spent up to now is 22.4 secs Computing kpt #: 35 total cpu time spent up to now is 22.9 secs Computing kpt #: 36 total cpu time spent up to now is 23.5 secs Computing kpt #: 37 total cpu time spent up to now is 24.0 secs Computing kpt #: 38 total cpu time spent up to now is 24.5 secs Computing kpt #: 39 total cpu time spent up to now is 24.9 secs Computing kpt #: 40 total cpu time spent up to now is 25.3 secs Computing kpt #: 41 total cpu time spent up to now is 25.7 secs Computing kpt #: 42 total cpu time spent up to now is 26.1 secs Computing kpt #: 43 total cpu time spent up to now is 26.5 secs Computing kpt #: 44 total cpu time spent up to now is 27.1 secs Computing kpt #: 45 total cpu time spent up to now is 27.8 secs Computing kpt #: 46 total cpu time spent up to now is 28.4 secs Computing kpt #: 47 total cpu time spent up to now is 29.0 secs Computing kpt #: 48 total cpu time spent up to now is 29.6 secs Computing kpt #: 49 total cpu time spent up to now is 30.1 secs Computing kpt #: 50 total cpu time spent up to now is 30.7 secs Computing kpt #: 51 total cpu time spent up to now is 31.3 secs Computing kpt #: 52 total cpu time spent up to now is 31.8 secs Computing kpt #: 53 total cpu time spent up to now is 32.4 secs Computing kpt #: 54 total cpu time spent up to now is 32.9 secs Computing kpt #: 55 total cpu time spent up to now is 33.5 secs Computing kpt #: 56 total cpu time spent up to now is 34.0 secs Computing kpt #: 57 total cpu time spent up to now is 34.5 secs Computing kpt #: 58 total cpu time spent up to now is 35.1 secs Computing kpt #: 59 total cpu time spent up to now is 35.6 secs Computing kpt #: 60 total cpu time spent up to now is 36.1 secs Computing kpt #: 61 total cpu time spent up to now is 36.7 secs Computing kpt #: 62 total cpu time spent up to now is 37.2 secs Computing kpt #: 63 total cpu time spent up to now is 37.8 secs Computing kpt #: 64 total cpu time spent up to now is 38.3 secs Computing kpt #: 65 total cpu time spent up to now is 38.9 secs Computing kpt #: 66 total cpu time spent up to now is 39.4 secs Computing kpt #: 67 total cpu time spent up to now is 40.0 secs Computing kpt #: 68 total cpu time spent up to now is 40.5 secs Computing kpt #: 69 total cpu time spent up to now is 41.0 secs Computing kpt #: 70 total cpu time spent up to now is 41.6 secs Computing kpt #: 71 total cpu time spent up to now is 42.1 secs Computing kpt #: 72 total cpu time spent up to now is 42.7 secs Computing kpt #: 73 total cpu time spent up to now is 43.2 secs Computing kpt #: 74 total cpu time spent up to now is 43.8 secs Computing kpt #: 75 total cpu time spent up to now is 44.3 secs Computing kpt #: 76 total cpu time spent up to now is 44.9 secs Computing kpt #: 77 total cpu time spent up to now is 45.5 secs Computing kpt #: 78 total cpu time spent up to now is 46.1 secs Computing kpt #: 79 total cpu time spent up to now is 46.6 secs Computing kpt #: 80 total cpu time spent up to now is 47.1 secs Computing kpt #: 81 total cpu time spent up to now is 47.6 secs Computing kpt #: 82 total cpu time spent up to now is 48.1 secs Computing kpt #: 83 total cpu time spent up to now is 48.6 secs Computing kpt #: 84 total cpu time spent up to now is 49.1 secs Computing kpt #: 85 total cpu time spent up to now is 49.6 secs Computing kpt #: 86 total cpu time spent up to now is 50.1 secs Computing kpt #: 87 total cpu time spent up to now is 50.7 secs Computing kpt #: 88 total cpu time spent up to now is 51.2 secs Computing kpt #: 89 total cpu time spent up to now is 51.7 secs Computing kpt #: 90 total cpu time spent up to now is 52.2 secs Computing kpt #: 91 total cpu time spent up to now is 52.6 secs Computing kpt #: 92 total cpu time spent up to now is 52.9 secs Computing kpt #: 93 total cpu time spent up to now is 53.3 secs Computing kpt #: 94 total cpu time spent up to now is 53.8 secs Computing kpt #: 95 total cpu time spent up to now is 54.3 secs Computing kpt #: 96 total cpu time spent up to now is 54.8 secs Computing kpt #: 97 total cpu time spent up to now is 55.2 secs Computing kpt #: 98 total cpu time spent up to now is 55.7 secs Computing kpt #: 99 total cpu time spent up to now is 56.2 secs Computing kpt #: 100 total cpu time spent up to now is 56.6 secs Computing kpt #: 101 total cpu time spent up to now is 57.1 secs Computing kpt #: 102 total cpu time spent up to now is 57.6 secs Computing kpt #: 103 total cpu time spent up to now is 58.0 secs Computing kpt #: 104 total cpu time spent up to now is 58.4 secs Computing kpt #: 105 total cpu time spent up to now is 58.8 secs Computing kpt #: 106 total cpu time spent up to now is 59.2 secs Computing kpt #: 107 total cpu time spent up to now is 59.6 secs Computing kpt #: 108 total cpu time spent up to now is 60.1 secs Computing kpt #: 109 total cpu time spent up to now is 60.6 secs Computing kpt #: 110 total cpu time spent up to now is 61.1 secs Computing kpt #: 111 total cpu time spent up to now is 61.7 secs Computing kpt #: 112 total cpu time spent up to now is 62.2 secs Computing kpt #: 113 total cpu time spent up to now is 62.7 secs Computing kpt #: 114 total cpu time spent up to now is 63.2 secs Computing kpt #: 115 total cpu time spent up to now is 63.7 secs Computing kpt #: 116 total cpu time spent up to now is 64.2 secs Computing kpt #: 117 total cpu time spent up to now is 64.8 secs Computing kpt #: 118 total cpu time spent up to now is 65.3 secs Computing kpt #: 119 total cpu time spent up to now is 65.9 secs Computing kpt #: 120 total cpu time spent up to now is 66.4 secs Computing kpt #: 121 total cpu time spent up to now is 66.9 secs Computing kpt #: 122 total cpu time spent up to now is 67.4 secs Computing kpt #: 123 total cpu time spent up to now is 67.9 secs Computing kpt #: 124 total cpu time spent up to now is 68.4 secs Computing kpt #: 125 total cpu time spent up to now is 68.8 secs Computing kpt #: 126 total cpu time spent up to now is 69.2 secs Computing kpt #: 127 total cpu time spent up to now is 69.6 secs Computing kpt #: 128 total cpu time spent up to now is 70.0 secs Computing kpt #: 129 total cpu time spent up to now is 70.4 secs Computing kpt #: 130 total cpu time spent up to now is 70.7 secs Computing kpt #: 131 total cpu time spent up to now is 71.1 secs Computing kpt #: 132 total cpu time spent up to now is 71.5 secs Computing kpt #: 133 total cpu time spent up to now is 71.9 secs Computing kpt #: 134 total cpu time spent up to now is 72.3 secs Computing kpt #: 135 total cpu time spent up to now is 72.7 secs Computing kpt #: 136 total cpu time spent up to now is 73.2 secs Computing kpt #: 137 total cpu time spent up to now is 73.8 secs Computing kpt #: 138 total cpu time spent up to now is 74.5 secs Computing kpt #: 139 total cpu time spent up to now is 75.2 secs Computing kpt #: 140 total cpu time spent up to now is 75.8 secs Computing kpt #: 141 total cpu time spent up to now is 76.4 secs Computing kpt #: 142 total cpu time spent up to now is 77.0 secs Computing kpt #: 143 total cpu time spent up to now is 77.7 secs Computing kpt #: 144 total cpu time spent up to now is 78.3 secs Computing kpt #: 145 total cpu time spent up to now is 78.9 secs Computing kpt #: 146 total cpu time spent up to now is 79.5 secs Computing kpt #: 147 total cpu time spent up to now is 80.1 secs Computing kpt #: 148 total cpu time spent up to now is 80.6 secs Computing kpt #: 149 total cpu time spent up to now is 81.2 secs Computing kpt #: 150 total cpu time spent up to now is 81.7 secs Computing kpt #: 151 total cpu time spent up to now is 82.3 secs Computing kpt #: 152 total cpu time spent up to now is 82.8 secs Computing kpt #: 153 total cpu time spent up to now is 83.4 secs Computing kpt #: 154 total cpu time spent up to now is 83.9 secs Computing kpt #: 155 total cpu time spent up to now is 84.4 secs Computing kpt #: 156 total cpu time spent up to now is 84.8 secs Computing kpt #: 157 total cpu time spent up to now is 85.2 secs Computing kpt #: 158 total cpu time spent up to now is 85.7 secs Computing kpt #: 159 total cpu time spent up to now is 86.1 secs Computing kpt #: 160 total cpu time spent up to now is 86.5 secs Computing kpt #: 161 total cpu time spent up to now is 86.9 secs Computing kpt #: 162 total cpu time spent up to now is 87.3 secs Computing kpt #: 163 total cpu time spent up to now is 87.7 secs Computing kpt #: 164 total cpu time spent up to now is 88.2 secs Computing kpt #: 165 total cpu time spent up to now is 88.7 secs Computing kpt #: 166 total cpu time spent up to now is 89.1 secs Computing kpt #: 167 total cpu time spent up to now is 89.7 secs Computing kpt #: 168 total cpu time spent up to now is 90.3 secs Computing kpt #: 169 total cpu time spent up to now is 91.0 secs Computing kpt #: 170 total cpu time spent up to now is 91.6 secs Computing kpt #: 171 total cpu time spent up to now is 92.3 secs Computing kpt #: 172 total cpu time spent up to now is 93.0 secs Computing kpt #: 173 total cpu time spent up to now is 93.5 secs Computing kpt #: 174 total cpu time spent up to now is 94.1 secs Computing kpt #: 175 total cpu time spent up to now is 94.6 secs Computing kpt #: 176 total cpu time spent up to now is 95.2 secs Computing kpt #: 177 total cpu time spent up to now is 95.7 secs Computing kpt #: 178 total cpu time spent up to now is 96.3 secs Computing kpt #: 179 total cpu time spent up to now is 96.8 secs Computing kpt #: 180 total cpu time spent up to now is 97.4 secs Computing kpt #: 181 total cpu time spent up to now is 97.9 secs Computing kpt #: 182 total cpu time spent up to now is 98.5 secs Computing kpt #: 183 total cpu time spent up to now is 99.0 secs Computing kpt #: 184 total cpu time spent up to now is 99.6 secs Computing kpt #: 185 total cpu time spent up to now is 100.1 secs Computing kpt #: 186 total cpu time spent up to now is 100.7 secs Computing kpt #: 187 total cpu time spent up to now is 101.2 secs Computing kpt #: 188 total cpu time spent up to now is 101.8 secs Computing kpt #: 189 total cpu time spent up to now is 102.3 secs Computing kpt #: 190 total cpu time spent up to now is 102.8 secs Computing kpt #: 191 total cpu time spent up to now is 103.4 secs Computing kpt #: 192 total cpu time spent up to now is 103.9 secs Computing kpt #: 193 total cpu time spent up to now is 104.5 secs Computing kpt #: 194 total cpu time spent up to now is 105.1 secs Computing kpt #: 195 total cpu time spent up to now is 105.6 secs Computing kpt #: 196 total cpu time spent up to now is 106.1 secs Computing kpt #: 197 total cpu time spent up to now is 106.6 secs Computing kpt #: 198 total cpu time spent up to now is 107.1 secs Computing kpt #: 199 total cpu time spent up to now is 107.6 secs Computing kpt #: 200 total cpu time spent up to now is 108.1 secs Computing kpt #: 201 total cpu time spent up to now is 108.6 secs Computing kpt #: 202 total cpu time spent up to now is 109.1 secs Computing kpt #: 203 total cpu time spent up to now is 109.6 secs Computing kpt #: 204 total cpu time spent up to now is 110.1 secs Computing kpt #: 205 total cpu time spent up to now is 110.6 secs Computing kpt #: 206 total cpu time spent up to now is 111.0 secs Computing kpt #: 207 total cpu time spent up to now is 111.5 secs Computing kpt #: 208 total cpu time spent up to now is 111.9 secs Computing kpt #: 209 total cpu time spent up to now is 112.3 secs Computing kpt #: 210 total cpu time spent up to now is 112.7 secs Computing kpt #: 211 total cpu time spent up to now is 113.2 secs Computing kpt #: 212 total cpu time spent up to now is 113.6 secs Computing kpt #: 213 total cpu time spent up to now is 114.1 secs Computing kpt #: 214 total cpu time spent up to now is 114.6 secs Computing kpt #: 215 total cpu time spent up to now is 115.2 secs Computing kpt #: 216 total cpu time spent up to now is 115.7 secs Computing kpt #: 217 total cpu time spent up to now is 116.3 secs Computing kpt #: 218 total cpu time spent up to now is 116.8 secs Computing kpt #: 219 total cpu time spent up to now is 117.4 secs Computing kpt #: 220 total cpu time spent up to now is 117.9 secs Computing kpt #: 221 total cpu time spent up to now is 118.5 secs Computing kpt #: 222 total cpu time spent up to now is 119.1 secs Computing kpt #: 223 total cpu time spent up to now is 119.6 secs Computing kpt #: 224 total cpu time spent up to now is 120.1 secs Computing kpt #: 225 total cpu time spent up to now is 120.6 secs Computing kpt #: 226 total cpu time spent up to now is 121.1 secs Computing kpt #: 227 total cpu time spent up to now is 121.5 secs Computing kpt #: 228 total cpu time spent up to now is 121.9 secs Computing kpt #: 229 total cpu time spent up to now is 122.3 secs Computing kpt #: 230 total cpu time spent up to now is 122.7 secs Computing kpt #: 231 total cpu time spent up to now is 123.2 secs Computing kpt #: 232 total cpu time spent up to now is 123.6 secs Computing kpt #: 233 total cpu time spent up to now is 124.2 secs Computing kpt #: 234 total cpu time spent up to now is 124.7 secs Computing kpt #: 235 total cpu time spent up to now is 125.2 secs Computing kpt #: 236 total cpu time spent up to now is 125.8 secs Computing kpt #: 237 total cpu time spent up to now is 126.5 secs Computing kpt #: 238 total cpu time spent up to now is 127.1 secs Computing kpt #: 239 total cpu time spent up to now is 127.8 secs Computing kpt #: 240 total cpu time spent up to now is 128.4 secs Computing kpt #: 241 total cpu time spent up to now is 129.0 secs Computing kpt #: 242 total cpu time spent up to now is 129.5 secs Computing kpt #: 243 total cpu time spent up to now is 130.1 secs Computing kpt #: 244 total cpu time spent up to now is 130.6 secs Computing kpt #: 245 total cpu time spent up to now is 131.1 secs Computing kpt #: 246 total cpu time spent up to now is 131.7 secs Computing kpt #: 247 total cpu time spent up to now is 132.2 secs Computing kpt #: 248 total cpu time spent up to now is 132.8 secs Computing kpt #: 249 total cpu time spent up to now is 133.4 secs Computing kpt #: 250 total cpu time spent up to now is 134.1 secs Computing kpt #: 251 total cpu time spent up to now is 134.8 secs Computing kpt #: 252 total cpu time spent up to now is 135.5 secs Computing kpt #: 253 total cpu time spent up to now is 136.2 secs Computing kpt #: 254 total cpu time spent up to now is 136.8 secs Computing kpt #: 255 total cpu time spent up to now is 137.3 secs Computing kpt #: 256 total cpu time spent up to now is 137.7 secs Computing kpt #: 257 total cpu time spent up to now is 138.1 secs Computing kpt #: 258 total cpu time spent up to now is 138.5 secs ethr = 3.13E-08, avg # of iterations = 31.1 total cpu time spent up to now is 138.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4111 PWs) bands (ev): -27.7253 -27.7253 -27.6361 -27.6361 -10.6874 -10.6874 -10.4447 -10.4447 -9.5798 -9.5798 -9.5798 -9.5798 -9.3005 -9.3005 -9.3005 -9.3005 -0.7961 -0.7961 4.2497 4.2497 4.9386 4.9386 4.9477 4.9477 4.9477 4.9477 5.6540 5.6540 5.7133 5.7133 5.7133 5.7133 6.1953 6.1953 6.1953 6.1953 8.6867 8.6867 10.6321 10.6321 k = 0.0132-0.0076 0.0107 ( 4111 PWs) bands (ev): -27.7252 -27.7252 -27.6362 -27.6362 -10.6874 -10.6874 -10.4449 -10.4449 -9.5798 -9.5798 -9.5797 -9.5797 -9.3005 -9.3005 -9.3005 -9.3005 -0.7945 -0.7945 4.2329 4.2329 4.9353 4.9353 4.9417 4.9417 4.9574 4.9574 5.6578 5.6578 5.7136 5.7136 5.7211 5.7211 6.1967 6.1967 6.2025 6.2025 8.6932 8.6932 10.6300 10.6300 k = 0.0263-0.0152 0.0215 ( 4087 PWs) bands (ev): -27.7251 -27.7251 -27.6363 -27.6363 -10.6872 -10.6872 -10.4454 -10.4454 -9.5798 -9.5798 -9.5795 -9.5795 -9.3007 -9.3007 -9.3004 -9.3004 -0.7898 -0.7898 4.1862 4.1862 4.9200 4.9200 4.9243 4.9243 4.9890 4.9890 5.6610 5.6610 5.7222 5.7222 5.7438 5.7438 6.2008 6.2008 6.2240 6.2240 8.7127 8.7127 10.6236 10.6236 k = 0.0395-0.0228 0.0322 ( 4087 PWs) bands (ev): -27.7249 -27.7249 -27.6365 -27.6365 -10.6869 -10.6869 -10.4462 -10.4462 -9.5797 -9.5797 -9.5792 -9.5792 -9.3009 -9.3009 -9.3004 -9.3004 -0.7820 -0.7820 4.1170 4.1170 4.8954 4.8954 4.8977 4.8977 5.0340 5.0340 5.6498 5.6498 5.7512 5.7512 5.7797 5.7797 6.2077 6.2077 6.2594 6.2594 8.7448 8.7448 10.6125 10.6125 k = 0.0526-0.0304 0.0430 ( 4111 PWs) bands (ev): -27.7246 -27.7246 -27.6367 -27.6367 -10.6864 -10.6864 -10.4474 -10.4474 -9.5797 -9.5797 -9.5787 -9.5787 -9.3012 -9.3012 -9.3003 -9.3003 -0.7710 -0.7710 4.0329 4.0329 4.8641 4.8641 4.8642 4.8642 5.0852 5.0852 5.6259 5.6259 5.7971 5.7971 5.8268 5.8268 6.2174 6.2174 6.3079 6.3079 8.7886 8.7886 10.5965 10.5965 k = 0.0658-0.0380 0.0537 ( 4119 PWs) bands (ev): -27.7243 -27.7243 -27.6371 -27.6371 -10.6858 -10.6858 -10.4490 -10.4490 -9.5796 -9.5796 -9.5781 -9.5781 -9.3016 -9.3016 -9.3001 -9.3001 -0.7569 -0.7569 3.9389 3.9389 4.8259 4.8259 4.8280 4.8280 5.1379 5.1379 5.5936 5.5936 5.8543 5.8543 5.8831 5.8831 6.2298 6.2298 6.3683 6.3683 8.8433 8.8433 10.5751 10.5751 k = 0.0789-0.0456 0.0645 ( 4127 PWs) bands (ev): -27.7239 -27.7239 -27.6375 -27.6375 -10.6851 -10.6851 -10.4508 -10.4508 -9.5796 -9.5796 -9.5774 -9.5774 -9.3021 -9.3021 -9.3000 -9.3000 -0.7398 -0.7398 3.8388 3.8388 4.7848 4.7848 4.7888 4.7888 5.1895 5.1895 5.5551 5.5551 5.9195 5.9195 5.9469 5.9469 6.2449 6.2449 6.4391 6.4391 8.9079 8.9079 10.5483 10.5483 k = 0.0921-0.0532 0.0752 ( 4127 PWs) bands (ev): -27.7234 -27.7234 -27.6380 -27.6380 -10.6843 -10.6843 -10.4529 -10.4529 -9.5795 -9.5795 -9.5766 -9.5766 -9.3026 -9.3026 -9.2998 -9.2998 -0.7196 -0.7196 3.7348 3.7348 4.7421 4.7421 4.7478 4.7478 5.2388 5.2388 5.5117 5.5117 5.9912 5.9912 6.0169 6.0169 6.2628 6.2628 6.5184 6.5184 8.9812 8.9812 10.5165 10.5165 k = 0.1053-0.0608 0.0859 ( 4111 PWs) bands (ev): -27.7228 -27.7228 -27.6385 -27.6385 -10.6833 -10.6833 -10.4554 -10.4554 -9.5794 -9.5794 -9.5757 -9.5757 -9.3032 -9.3032 -9.2996 -9.2996 -0.6965 -0.6965 3.6286 3.6286 4.6987 4.6987 4.7059 4.7059 5.2855 5.2855 5.4646 5.4646 6.0681 6.0681 6.0921 6.0921 6.2835 6.2835 6.6042 6.6042 9.0621 9.0621 10.4814 10.4814 k = 0.1184-0.0684 0.0967 ( 4104 PWs) bands (ev): -27.7222 -27.7222 -27.6392 -27.6392 -10.6822 -10.6822 -10.4581 -10.4581 -9.5793 -9.5793 -9.5747 -9.5747 -9.3038 -9.3038 -9.2994 -9.2994 -0.6705 -0.6705 3.5211 3.5211 4.6554 4.6554 4.6639 4.6639 5.3294 5.3294 5.4148 5.4148 6.1495 6.1495 6.1718 6.1718 6.3069 6.3069 6.6943 6.6943 9.1495 9.1495 10.4451 10.4451 k = 0.1316-0.0760 0.1074 ( 4100 PWs) bands (ev): -27.7215 -27.7215 -27.6399 -27.6399 -10.6810 -10.6810 -10.4612 -10.4612 -9.5792 -9.5792 -9.5737 -9.5737 -9.3045 -9.3045 -9.2992 -9.2992 -0.6416 -0.6416 3.4133 3.4133 4.6125 4.6125 4.6221 4.6221 5.3631 5.3631 5.3709 5.3709 6.2347 6.2347 6.2554 6.2554 6.3331 6.3331 6.7864 6.7864 9.2421 9.2421 10.4102 10.4102 k = 0.1447-0.0836 0.1182 ( 4092 PWs) bands (ev): -27.7207 -27.7207 -27.6407 -27.6407 -10.6797 -10.6797 -10.4644 -10.4644 -9.5790 -9.5790 -9.5726 -9.5726 -9.3052 -9.3052 -9.2989 -9.2989 -0.6099 -0.6099 3.3056 3.3056 4.5705 4.5705 4.5810 4.5810 5.3103 5.3103 5.4101 5.4101 6.3232 6.3232 6.3425 6.3425 6.3620 6.3620 6.8785 6.8785 9.3390 9.3390 10.3795 10.3795 k = 0.1579-0.0912 0.1289 ( 4084 PWs) bands (ev): -27.7199 -27.7199 -27.6415 -27.6415 -10.6782 -10.6782 -10.4680 -10.4680 -9.5788 -9.5788 -9.5715 -9.5715 -9.3059 -9.3059 -9.2987 -9.2987 -0.5755 -0.5755 3.1986 3.1986 4.5296 4.5296 4.5409 4.5409 5.2573 5.2573 5.4471 5.4471 6.3936 6.3936 6.4151 6.4151 6.4327 6.4327 6.9684 6.9684 9.4388 9.4388 10.3556 10.3556 k = 0.1711-0.0988 0.1397 ( 4088 PWs) bands (ev): -27.7190 -27.7190 -27.6424 -27.6424 -10.6766 -10.6766 -10.4717 -10.4717 -9.5787 -9.5787 -9.5703 -9.5703 -9.3066 -9.3066 -9.2985 -9.2985 -0.5385 -0.5385 3.0926 3.0926 4.4900 4.4900 4.5018 4.5018 5.2047 5.2047 5.4819 5.4819 6.4280 6.4280 6.5095 6.5095 6.5258 6.5258 7.0543 7.0543 9.5405 9.5405 10.3411 10.3411 k = 0.1842-0.1064 0.1504 ( 4092 PWs) bands (ev): -27.7180 -27.7180 -27.6434 -27.6434 -10.6748 -10.6748 -10.4757 -10.4757 -9.5784 -9.5784 -9.5692 -9.5692 -9.3072 -9.3072 -9.2982 -9.2982 -0.4989 -0.4989 2.9878 2.9878 4.4518 4.4518 4.4641 4.4641 5.1529 5.1529 5.5145 5.5145 6.4652 6.4652 6.6065 6.6065 6.6215 6.6215 7.1345 7.1345 9.6429 9.6429 10.3378 10.3378 k = 0.1974-0.1140 0.1612 ( 4104 PWs) bands (ev): -27.7170 -27.7170 -27.6444 -27.6444 -10.6730 -10.6730 -10.4799 -10.4799 -9.5782 -9.5782 -9.5681 -9.5681 -9.3079 -9.3079 -9.2980 -9.2980 -0.4568 -0.4568 2.8843 2.8843 4.4150 4.4150 4.4277 4.4277 5.1027 5.1027 5.5444 5.5444 6.5051 6.5051 6.7059 6.7059 6.7196 6.7196 7.2080 7.2080 9.7447 9.7447 10.3467 10.3467 k = 0.2105-0.1215 0.1719 ( 4092 PWs) bands (ev): -27.7159 -27.7159 -27.6455 -27.6455 -10.6710 -10.6710 -10.4843 -10.4843 -9.5779 -9.5779 -9.5670 -9.5670 -9.3085 -9.3085 -9.2978 -9.2978 -0.4124 -0.4124 2.7825 2.7825 4.3799 4.3799 4.3928 4.3928 5.0543 5.0543 5.5713 5.5713 6.5477 6.5477 6.8074 6.8074 6.8200 6.8200 7.2740 7.2740 9.8446 9.8446 10.3632 10.3632 k = 0.2237-0.1291 0.1826 ( 4092 PWs) bands (ev): -27.7147 -27.7147 -27.6467 -27.6467 -10.6689 -10.6689 -10.4888 -10.4888 -9.5776 -9.5776 -9.5660 -9.5660 -9.3090 -9.3090 -9.2976 -9.2976 -0.3658 -0.3658 2.6823 2.6823 4.3463 4.3463 4.3594 4.3594 5.0083 5.0083 5.5946 5.5946 6.5931 6.5931 6.9109 6.9109 6.9223 6.9223 7.3324 7.3324 9.9409 9.9409 10.3649 10.3649 k = 0.2368-0.1367 0.1934 ( 4084 PWs) bands (ev): -27.7135 -27.7135 -27.6479 -27.6479 -10.6666 -10.6666 -10.4934 -10.4934 -9.5773 -9.5773 -9.5650 -9.5650 -9.3095 -9.3095 -9.2974 -9.2974 -0.3170 -0.3170 2.5839 2.5839 4.3144 4.3144 4.3275 4.3275 4.9650 4.9650 5.6137 5.6137 6.6412 6.6412 7.0162 7.0162 7.0265 7.0265 7.3838 7.3838 10.0318 10.0318 10.3420 10.3420 k = 0.2500-0.1443 0.2041 ( 4088 PWs) bands (ev): -27.7122 -27.7122 -27.6492 -27.6492 -10.6642 -10.6642 -10.4982 -10.4982 -9.5770 -9.5770 -9.5641 -9.5641 -9.3099 -9.3099 -9.2973 -9.2973 -0.2661 -0.2661 2.4872 2.4872 4.2842 4.2842 4.2972 4.2972 4.9248 4.9248 5.6279 5.6279 6.6920 6.6920 7.1230 7.1230 7.1323 7.1323 7.4294 7.4294 10.1153 10.1153 10.3102 10.3102 k = 0.2632-0.1519 0.2149 ( 4088 PWs) bands (ev): -27.7109 -27.7109 -27.6505 -27.6505 -10.6617 -10.6617 -10.5032 -10.5032 -9.5766 -9.5766 -9.5633 -9.5633 -9.3102 -9.3102 -9.2972 -9.2972 -0.2133 -0.2133 2.3923 2.3923 4.2556 4.2556 4.2684 4.2684 4.8879 4.8879 5.6365 5.6365 6.7455 6.7455 7.2312 7.2312 7.2395 7.2395 7.4710 7.4710 10.1886 10.1886 10.2749 10.2749 k = 0.2763-0.1595 0.2256 ( 4096 PWs) bands (ev): -27.7095 -27.7095 -27.6519 -27.6519 -10.6591 -10.6591 -10.5082 -10.5082 -9.5762 -9.5762 -9.5626 -9.5626 -9.3105 -9.3105 -9.2971 -9.2971 -0.1588 -0.1588 2.2993 2.2993 4.2287 4.2287 4.2412 4.2412 4.8545 4.8545 5.6388 5.6388 6.8018 6.8018 7.3406 7.3406 7.3479 7.3479 7.5103 7.5103 10.2371 10.2371 10.2467 10.2467 k = 0.2895-0.1671 0.2364 ( 4096 PWs) bands (ev): -27.7081 -27.7081 -27.6533 -27.6533 -10.6563 -10.6563 -10.5133 -10.5133 -9.5757 -9.5757 -9.5620 -9.5620 -9.3106 -9.3106 -9.2971 -9.2971 -0.1025 -0.1025 2.2081 2.2081 4.2034 4.2034 4.2157 4.2157 4.8251 4.8251 5.6344 5.6344 6.8607 6.8607 7.4509 7.4509 7.4573 7.4573 7.5496 7.5496 10.1077 10.1077 10.1985 10.1985 k = 0.3026-0.1747 0.2471 ( 4100 PWs) bands (ev): -27.7066 -27.7066 -27.6548 -27.6548 -10.6534 -10.6534 -10.5185 -10.5185 -9.5752 -9.5752 -9.5615 -9.5615 -9.3107 -9.3107 -9.2971 -9.2971 -0.0446 -0.0446 2.1186 2.1186 4.1798 4.1798 4.1917 4.1917 4.7996 4.7996 5.6229 5.6229 6.9224 6.9224 7.5618 7.5618 7.5673 7.5673 7.5909 7.5909 9.9708 9.9708 10.1579 10.1579 k = 0.3158-0.1823 0.2578 ( 4092 PWs) bands (ev): -27.7051 -27.7051 -27.6563 -27.6563 -10.6504 -10.6504 -10.5237 -10.5237 -9.5747 -9.5747 -9.5611 -9.5611 -9.3106 -9.3106 -9.2971 -9.2971 0.0147 0.0147 2.0309 2.0309 4.1579 4.1579 4.1692 4.1692 4.7784 4.7784 5.6043 5.6043 6.9868 6.9868 7.6354 7.6354 7.6730 7.6730 7.6780 7.6780 9.8357 9.8357 10.1158 10.1158 k = 0.3289-0.1899 0.2686 ( 4092 PWs) bands (ev): -27.7035 -27.7035 -27.6579 -27.6579 -10.6473 -10.6473 -10.5289 -10.5289 -9.5742 -9.5742 -9.5608 -9.5608 -9.3105 -9.3105 -9.2972 -9.2972 0.0753 0.0753 1.9449 1.9449 4.1376 4.1376 4.1484 4.1484 4.7616 4.7616 5.5787 5.5787 7.0539 7.0539 7.6850 7.6850 7.7841 7.7841 7.7885 7.7885 9.7024 9.7024 10.0723 10.0723 k = 0.3421-0.1975 0.2793 ( 4092 PWs) bands (ev): -27.7019 -27.7019 -27.6595 -27.6595 -10.6440 -10.6440 -10.5342 -10.5342 -9.5736 -9.5736 -9.5606 -9.5606 -9.3103 -9.3103 -9.2974 -9.2974 0.1372 0.1372 1.8605 1.8605 4.1189 4.1189 4.1291 4.1291 4.7493 4.7493 5.5468 5.5468 7.1236 7.1236 7.7403 7.7403 7.8949 7.8949 7.8987 7.8987 9.5710 9.5710 10.0275 10.0275 k = 0.3553-0.2051 0.2901 ( 4096 PWs) bands (ev): -27.7003 -27.7003 -27.6611 -27.6611 -10.6406 -10.6406 -10.5395 -10.5395 -9.5730 -9.5730 -9.5605 -9.5605 -9.3100 -9.3100 -9.2976 -9.2976 0.2002 0.2002 1.7776 1.7776 4.1018 4.1018 4.1114 4.1114 4.7416 4.7416 5.5090 5.5090 7.1961 7.1961 7.8020 7.8020 8.0048 8.0048 8.0082 8.0082 9.4416 9.4416 9.9815 9.9815 k = 0.3684-0.2127 0.3008 ( 4096 PWs) bands (ev): -27.6986 -27.6986 -27.6628 -27.6628 -10.6371 -10.6371 -10.5448 -10.5448 -9.5724 -9.5724 -9.5605 -9.5605 -9.3096 -9.3096 -9.2979 -9.2979 0.2642 0.2642 1.6962 1.6962 4.0863 4.0863 4.0952 4.0952 4.7387 4.7387 5.4663 5.4663 7.2712 7.2712 7.8703 7.8703 8.1134 8.1134 8.1165 8.1165 9.3143 9.3143 9.9342 9.9342 k = 0.3816-0.2203 0.3116 ( 4100 PWs) bands (ev): -27.6969 -27.6969 -27.6645 -27.6645 -10.6334 -10.6334 -10.5501 -10.5501 -9.5717 -9.5717 -9.5607 -9.5607 -9.3091 -9.3091 -9.2982 -9.2982 0.3291 0.3291 1.6163 1.6163 4.0724 4.0724 4.0805 4.0805 4.7405 4.7405 5.4195 5.4195 7.3490 7.3490 7.9453 7.9453 8.2200 8.2200 8.2229 8.2229 9.1891 9.1891 9.8857 9.8857 k = 0.3947-0.2279 0.3223 ( 4108 PWs) bands (ev): -27.6952 -27.6952 -27.6662 -27.6662 -10.6297 -10.6297 -10.5553 -10.5553 -9.5710 -9.5710 -9.5609 -9.5609 -9.3086 -9.3086 -9.2985 -9.2985 0.3948 0.3948 1.5376 1.5376 4.0601 4.0601 4.0674 4.0674 4.7471 4.7471 5.3698 5.3698 7.4294 7.4294 8.0268 8.0268 8.3240 8.3240 8.3269 8.3269 9.0662 9.0662 9.8363 9.8363 k = 0.4079-0.2355 0.3330 ( 4108 PWs) bands (ev): -27.6934 -27.6934 -27.6680 -27.6680 -10.6258 -10.6258 -10.5606 -10.5606 -9.5703 -9.5703 -9.5612 -9.5612 -9.3080 -9.3080 -9.2990 -9.2990 0.4613 0.4613 1.4601 1.4601 4.0493 4.0493 4.0558 4.0558 4.7585 4.7585 5.3178 5.3178 7.5125 7.5125 8.1146 8.1146 8.4245 8.4245 8.4274 8.4274 8.9456 8.9456 9.7602 9.7602 k = 0.4211-0.2431 0.3438 ( 4100 PWs) bands (ev): -27.6916 -27.6916 -27.6698 -27.6698 -10.6218 -10.6218 -10.5658 -10.5658 -9.5696 -9.5696 -9.5616 -9.5616 -9.3074 -9.3074 -9.2994 -9.2994 0.5286 0.5286 1.3837 1.3837 4.0400 4.0400 4.0456 4.0456 4.7746 4.7746 5.2647 5.2647 7.5983 7.5983 8.2083 8.2083 8.5205 8.5205 8.5235 8.5235 8.8273 8.8273 9.6359 9.6359 k = 0.4342-0.2507 0.3545 ( 4100 PWs) bands (ev): -27.6898 -27.6898 -27.6716 -27.6716 -10.6177 -10.6177 -10.5709 -10.5709 -9.5688 -9.5688 -9.5620 -9.5620 -9.3067 -9.3067 -9.2999 -9.2999 0.5964 0.5964 1.3084 1.3084 4.0322 4.0322 4.0370 4.0370 4.7954 4.7954 5.2113 5.2113 7.6866 7.6866 8.3075 8.3075 8.6106 8.6106 8.6134 8.6134 8.7117 8.7117 9.5087 9.5087 k = 0.4474-0.2583 0.3653 ( 4108 PWs) bands (ev): -27.6880 -27.6880 -27.6734 -27.6734 -10.6134 -10.6134 -10.5759 -10.5759 -9.5681 -9.5681 -9.5626 -9.5626 -9.3060 -9.3060 -9.3005 -9.3005 0.6648 0.6648 1.2340 1.2340 4.0260 4.0260 4.0298 4.0298 4.8208 4.8208 5.1583 5.1583 7.7776 7.7776 8.4119 8.4119 8.5970 8.5970 8.6928 8.6928 8.6971 8.6971 9.3801 9.3801 k = 0.4605-0.2659 0.3760 ( 4120 PWs) bands (ev): -27.6862 -27.6862 -27.6752 -27.6752 -10.6091 -10.6091 -10.5809 -10.5809 -9.5674 -9.5674 -9.5632 -9.5632 -9.3053 -9.3053 -9.3011 -9.3011 0.7339 0.7339 1.1605 1.1605 4.0213 4.0213 4.0242 4.0242 4.8506 4.8506 5.1065 5.1065 7.8711 7.8711 8.4849 8.4849 8.5223 8.5223 8.7645 8.7645 8.7684 8.7684 9.2514 9.2514 k = 0.4737-0.2735 0.3868 ( 4120 PWs) bands (ev): -27.6844 -27.6844 -27.6770 -27.6770 -10.6046 -10.6046 -10.5859 -10.5859 -9.5666 -9.5666 -9.5638 -9.5638 -9.3046 -9.3046 -9.3018 -9.3018 0.8034 0.8034 1.0877 1.0877 4.0181 4.0181 4.0200 4.0200 4.8846 4.8846 5.0565 5.0565 7.9673 7.9673 8.3771 8.3771 8.6349 8.6349 8.8219 8.8219 8.8253 8.8253 9.1236 9.1236 k = 0.4868-0.2811 0.3975 ( 4112 PWs) bands (ev): -27.6825 -27.6825 -27.6789 -27.6789 -10.6001 -10.6001 -10.5907 -10.5907 -9.5659 -9.5659 -9.5645 -9.5645 -9.3039 -9.3039 -9.3024 -9.3024 0.8736 0.8736 1.0157 1.0157 4.0163 4.0163 4.0173 4.0173 4.9225 4.9225 5.0088 5.0088 8.0660 8.0660 8.2709 8.2709 8.7522 8.7522 8.8600 8.8600 8.8624 8.8624 8.9976 8.9976 k = 0.5000-0.2887 0.4082 ( 4088 PWs) bands (ev): -27.6807 -27.6807 -27.6807 -27.6807 -10.5954 -10.5954 -10.5954 -10.5954 -9.5652 -9.5652 -9.5651 -9.5651 -9.3031 -9.3031 -9.3031 -9.3031 0.9443 0.9443 0.9444 0.9444 4.0161 4.0161 4.0161 4.0161 4.9640 4.9640 4.9640 4.9640 8.1672 8.1672 8.1672 8.1672 8.8676 8.8676 8.8676 8.8676 8.8803 8.8803 8.8803 8.8803 k = 0.5000-0.2887 0.4082 ( 4088 PWs) bands (ev): -27.6807 -27.6807 -27.6807 -27.6807 -10.5954 -10.5954 -10.5954 -10.5954 -9.5652 -9.5652 -9.5651 -9.5651 -9.3031 -9.3031 -9.3031 -9.3031 0.9443 0.9443 0.9444 0.9444 4.0161 4.0161 4.0161 4.0161 4.9640 4.9640 4.9640 4.9640 8.1672 8.1672 8.1672 8.1672 8.8676 8.8676 8.8676 8.8676 8.8803 8.8803 8.8803 8.8803 k = 0.5000-0.2735 0.4190 ( 4112 PWs) bands (ev): -27.6807 -27.6807 -27.6807 -27.6807 -10.5964 -10.5964 -10.5944 -10.5944 -9.5709 -9.5709 -9.5592 -9.5592 -9.3081 -9.3081 -9.2984 -9.2984 0.9442 0.9442 0.9454 0.9454 4.0074 4.0074 4.0114 4.0114 4.9721 4.9721 4.9744 4.9744 8.1575 8.1575 8.1594 8.1594 8.7809 8.7809 8.7911 8.7911 8.9683 8.9683 8.9762 8.9762 k = 0.5000-0.2583 0.4297 ( 4120 PWs) bands (ev): -27.6807 -27.6807 -27.6807 -27.6807 -10.5974 -10.5974 -10.5934 -10.5934 -9.5764 -9.5764 -9.5531 -9.5531 -9.3132 -9.3132 -9.2939 -9.2939 0.9448 0.9448 0.9472 0.9472 3.9862 3.9862 3.9940 3.9940 4.9979 4.9979 5.0023 5.0023 8.1301 8.1301 8.1335 8.1335 8.7062 8.7062 8.7175 8.7175 9.0743 9.0743 9.0813 9.0813 k = 0.5000-0.2431 0.4405 ( 4126 PWs) bands (ev): -27.6807 -27.6807 -27.6807 -27.6807 -10.5984 -10.5984 -10.5925 -10.5925 -9.5816 -9.5816 -9.5468 -9.5468 -9.3185 -9.3185 -9.2896 -9.2896 0.9462 0.9462 0.9498 0.9498 3.9548 3.9548 3.9658 3.9658 5.0396 5.0396 5.0455 5.0455 8.0847 8.0847 8.0890 8.0890 8.6478 8.6478 8.6598 8.6598 9.1853 9.1853 9.1916 9.1916 k = 0.5000-0.2279 0.4512 ( 4126 PWs) bands (ev): -27.6807 -27.6807 -27.6807 -27.6807 -10.5994 -10.5994 -10.5915 -10.5915 -9.5866 -9.5866 -9.5403 -9.5403 -9.3240 -9.3240 -9.2856 -9.2856 0.9484 0.9484 0.9532 0.9532 3.9159 3.9159 3.9297 3.9297 5.0943 5.0943 5.1014 5.1014 8.0223 8.0223 8.0270 8.0270 8.6062 8.6062 8.6183 8.6183 9.2993 9.2993 9.3051 9.3051 k = 0.5000-0.2127 0.4620 ( 4124 PWs) bands (ev): -27.6807 -27.6807 -27.6807 -27.6807 -10.6003 -10.6003 -10.5906 -10.5906 -9.5914 -9.5914 -9.5337 -9.5337 -9.3297 -9.3297 -9.2818 -9.2818 0.9513 0.9513 0.9572 0.9572 3.8721 3.8721 3.8882 3.8882 5.1596 5.1596 5.1673 5.1673 7.9459 7.9459 7.9503 7.9503 8.5793 8.5793 8.5912 8.5912 9.4145 9.4145 9.4202 9.4202 k = 0.5000-0.1975 0.4727 ( 4122 PWs) bands (ev): -27.6807 -27.6807 -27.6807 -27.6807 -10.6013 -10.6013 -10.5897 -10.5897 -9.5958 -9.5958 -9.5270 -9.5270 -9.3355 -9.3355 -9.2782 -9.2782 0.9548 0.9548 0.9619 0.9619 3.8255 3.8255 3.8436 3.8436 5.2332 5.2332 5.2411 5.2411 7.8591 7.8591 7.8629 7.8629 8.5637 8.5637 8.5751 8.5751 9.5275 9.5275 9.5338 9.5338 k = 0.5000-0.1823 0.4835 ( 4126 PWs) bands (ev): -27.6807 -27.6807 -27.6807 -27.6807 -10.6021 -10.6021 -10.5888 -10.5888 -9.6000 -9.6000 -9.5201 -9.5201 -9.3415 -9.3415 -9.2748 -9.2748 0.9589 0.9589 0.9670 0.9670 3.7780 3.7780 3.7977 3.7977 5.3132 5.3132 5.3212 5.3212 7.7653 7.7653 7.7684 7.7684 8.5563 8.5563 8.5672 8.5672 9.6000 9.6000 9.6019 9.6019 k = 0.5000-0.1671 0.4942 ( 4130 PWs) bands (ev): -27.6807 -27.6807 -27.6807 -27.6807 -10.6030 -10.6030 -10.5880 -10.5880 -9.6039 -9.6039 -9.5132 -9.5132 -9.3476 -9.3476 -9.2718 -9.2718 0.9633 0.9633 0.9725 0.9725 3.7308 3.7308 3.7520 3.7520 5.3984 5.3984 5.4062 5.4062 7.6668 7.6668 7.6691 7.6691 8.5545 8.5545 8.5651 8.5651 9.6258 9.6258 9.6259 9.6259 k = 0.5000-0.1519 0.5049 ( 4126 PWs) bands (ev): -27.6807 -27.6807 -27.6807 -27.6807 -10.6037 -10.6037 -10.5873 -10.5873 -9.6075 -9.6075 -9.5062 -9.5062 -9.3539 -9.3539 -9.2689 -9.2689 0.9680 0.9680 0.9783 0.9783 3.6851 3.6851 3.7076 3.7076 5.4876 5.4876 5.4952 5.4952 7.5654 7.5654 7.5670 7.5670 8.5568 8.5568 8.5670 8.5670 9.6498 9.6498 9.6504 9.6504 k = 0.5000-0.1367 0.5157 ( 4120 PWs) bands (ev): -27.6807 -27.6807 -27.6807 -27.6807 -10.6045 -10.6045 -10.5865 -10.5865 -9.6107 -9.6107 -9.4991 -9.4991 -9.3602 -9.3602 -9.2663 -9.2663 0.9729 0.9729 0.9841 0.9841 3.6417 3.6417 3.6653 3.6653 5.5800 5.5800 5.5872 5.5872 7.4623 7.4623 7.4631 7.4631 8.5617 8.5617 8.5717 8.5717 9.6750 9.6750 9.6759 9.6759 k = 0.5000-0.1215 0.5264 ( 4112 PWs) bands (ev): -27.6807 -27.6807 -27.6807 -27.6807 -10.6051 -10.6051 -10.5859 -10.5859 -9.6137 -9.6137 -9.4921 -9.4921 -9.3666 -9.3666 -9.2640 -9.2640 0.9777 0.9777 0.9899 0.9899 3.6012 3.6012 3.6259 3.6259 5.6751 5.6751 5.6818 5.6818 7.3581 7.3581 7.3582 7.3582 8.5685 8.5685 8.5783 8.5783 9.7011 9.7011 9.7021 9.7021 k = 0.5000-0.1064 0.5372 ( 4114 PWs) bands (ev): -27.6807 -27.6807 -27.6807 -27.6807 -10.6057 -10.6057 -10.5853 -10.5853 -9.6163 -9.6163 -9.4850 -9.4850 -9.3731 -9.3731 -9.2620 -9.2620 0.9825 0.9825 0.9955 0.9955 3.5644 3.5644 3.5899 3.5899 5.7721 5.7721 5.7783 5.7783 7.2528 7.2528 7.2534 7.2534 8.5763 8.5763 8.5861 8.5861 9.7276 9.7276 9.7287 9.7287 k = 0.5000-0.0912 0.5479 ( 4114 PWs) bands (ev): -27.6807 -27.6807 -27.6807 -27.6807 -10.6062 -10.6062 -10.5848 -10.5848 -9.6186 -9.6186 -9.4781 -9.4781 -9.3795 -9.3795 -9.2602 -9.2602 0.9870 0.9870 1.0007 1.0007 3.5315 3.5315 3.5578 3.5578 5.8707 5.8707 5.8762 5.8762 7.1473 7.1473 7.1487 7.1487 8.5845 8.5845 8.5943 8.5943 9.7536 9.7536 9.7548 9.7548 k = 0.5000-0.0760 0.5587 ( 4114 PWs) bands (ev): -27.6807 -27.6807 -27.6807 -27.6807 -10.6067 -10.6067 -10.5844 -10.5844 -9.6205 -9.6205 -9.4713 -9.4713 -9.3858 -9.3858 -9.2587 -9.2587 0.9910 0.9910 1.0054 1.0054 3.5030 3.5030 3.5301 3.5301 5.9704 5.9704 5.9752 5.9752 7.0421 7.0421 7.0443 7.0443 8.5925 8.5925 8.6023 8.6023 9.7784 9.7784 9.7796 9.7796 k = 0.5000-0.0608 0.5694 ( 4126 PWs) bands (ev): -27.6807 -27.6807 -27.6807 -27.6807 -10.6071 -10.6071 -10.5840 -10.5840 -9.6221 -9.6221 -9.4648 -9.4648 -9.3919 -9.3919 -9.2574 -9.2574 0.9945 0.9945 1.0095 1.0095 3.4793 3.4793 3.5069 3.5069 6.0706 6.0706 6.0745 6.0745 6.9376 6.9376 6.9406 6.9406 8.5999 8.5999 8.6098 8.6098 9.8010 9.8010 9.8022 9.8022 k = 0.5000-0.0456 0.5801 ( 4126 PWs) bands (ev): -27.6807 -27.6807 -27.6807 -27.6807 -10.6073 -10.6073 -10.5838 -10.5838 -9.6233 -9.6233 -9.4588 -9.4588 -9.3976 -9.3976 -9.2565 -9.2565 0.9974 0.9974 1.0128 1.0128 3.4606 3.4606 3.4886 3.4886 6.1703 6.1703 6.1731 6.1731 6.8346 6.8346 6.8388 6.8388 8.6062 8.6062 8.6161 8.6161 9.8203 9.8203 9.8214 9.8214 k = 0.5000-0.0304 0.5909 ( 4142 PWs) bands (ev): -27.6807 -27.6807 -27.6807 -27.6807 -10.6076 -10.6076 -10.5836 -10.5836 -9.6242 -9.6242 -9.4537 -9.4537 -9.4025 -9.4025 -9.2558 -9.2558 0.9995 0.9995 1.0153 1.0153 3.4470 3.4470 3.4754 3.4754 6.2675 6.2675 6.2688 6.2688 6.7352 6.7352 6.7408 6.7408 8.6110 8.6110 8.6210 8.6210 9.8352 9.8352 9.8362 9.8362 k = 0.5000-0.0152 0.6016 ( 4138 PWs) bands (ev): -27.6807 -27.6807 -27.6807 -27.6807 -10.6077 -10.6077 -10.5834 -10.5834 -9.6248 -9.6248 -9.4501 -9.4501 -9.4060 -9.4060 -9.2554 -9.2554 1.0008 1.0008 1.0168 1.0168 3.4389 3.4389 3.4675 3.4675 6.3540 6.3540 6.3551 6.3551 6.6463 6.6463 6.6543 6.6543 8.6140 8.6140 8.6240 8.6240 9.8445 9.8445 9.8455 9.8455 k = 0.5000-0.0000 0.6124 ( 4128 PWs) bands (ev): -27.6807 -27.6807 -27.6807 -27.6807 -10.6077 -10.6077 -10.5834 -10.5834 -9.6249 -9.6249 -9.4487 -9.4487 -9.4074 -9.4074 -9.2552 -9.2552 1.0013 1.0013 1.0173 1.0173 3.4361 3.4361 3.4648 3.4648 6.3968 6.3968 6.4003 6.4003 6.6006 6.6006 6.6111 6.6111 8.6150 8.6150 8.6250 8.6250 9.8478 9.8478 9.8487 9.8487 k = 0.5000-0.0000 0.6124 ( 4128 PWs) bands (ev): -27.6807 -27.6807 -27.6807 -27.6807 -10.6077 -10.6077 -10.5834 -10.5834 -9.6249 -9.6249 -9.4487 -9.4487 -9.4074 -9.4074 -9.2552 -9.2552 1.0013 1.0013 1.0173 1.0173 3.4361 3.4361 3.4648 3.4648 6.3968 6.3968 6.4003 6.4003 6.6006 6.6006 6.6111 6.6111 8.6150 8.6150 8.6250 8.6250 9.8478 9.8478 9.8487 9.8487 k = 0.4911 0.0155 0.6124 ( 4136 PWs) bands (ev): -27.6816 -27.6816 -27.6798 -27.6798 -10.6079 -10.6079 -10.5832 -10.5832 -9.6249 -9.6249 -9.4493 -9.4493 -9.4068 -9.4068 -9.2553 -9.2553 0.9798 0.9798 1.0383 1.0383 3.4198 3.4198 3.4846 3.4846 6.3364 6.3364 6.4128 6.4128 6.6231 6.6231 6.6379 6.6379 8.5660 8.5660 8.6722 8.6722 9.8360 9.8360 9.8493 9.8493 k = 0.4821 0.0309 0.6124 ( 4138 PWs) bands (ev): -27.6824 -27.6824 -27.6790 -27.6790 -10.6083 -10.6083 -10.5827 -10.5827 -9.6247 -9.6247 -9.4509 -9.4509 -9.4052 -9.4052 -9.2555 -9.2555 0.9540 0.9540 1.0629 1.0629 3.3955 3.3955 3.5189 3.5189 6.2336 6.2336 6.4168 6.4168 6.6770 6.6770 6.6870 6.6870 8.5137 8.5137 8.7182 8.7182 9.8086 9.8086 9.8462 9.8462 k = 0.4732 0.0464 0.6124 ( 4124 PWs) bands (ev): -27.6831 -27.6831 -27.6783 -27.6783 -10.6089 -10.6089 -10.5821 -10.5821 -9.6243 -9.6243 -9.4532 -9.4532 -9.4030 -9.4030 -9.2557 -9.2557 0.9299 0.9299 1.0851 1.0851 3.3719 3.3719 3.5590 3.5590 6.1220 6.1220 6.4150 6.4150 6.7284 6.7284 6.7561 6.7561 8.4628 8.4628 8.7568 8.7568 9.7702 9.7702 9.8414 9.8414 k = 0.4643 0.0619 0.6124 ( 4132 PWs) bands (ev): -27.6838 -27.6838 -27.6776 -27.6776 -10.6096 -10.6096 -10.5813 -10.5813 -9.6239 -9.6239 -9.4560 -9.4560 -9.4004 -9.4004 -9.2561 -9.2561 0.9078 0.9078 1.1047 1.1047 3.3497 3.3497 3.6036 3.6036 6.0095 6.0095 6.4101 6.4101 6.7828 6.7828 6.8286 6.8286 8.4132 8.4132 8.7859 8.7859 9.7278 9.7278 9.8364 9.8364 k = 0.4554 0.0773 0.6124 ( 4126 PWs) bands (ev): -27.6844 -27.6844 -27.6770 -27.6770 -10.6103 -10.6103 -10.5804 -10.5804 -9.6234 -9.6234 -9.4589 -9.4589 -9.3976 -9.3976 -9.2565 -9.2565 0.8877 0.8877 1.1218 1.1218 3.3292 3.3292 3.6518 3.6518 5.8990 5.8990 6.4040 6.4040 6.8388 6.8388 6.9008 6.9008 8.3653 8.3653 8.8035 8.8035 9.6889 9.6889 9.8321 9.8321 k = 0.4464 0.0928 0.6124 ( 4120 PWs) bands (ev): -27.6850 -27.6850 -27.6764 -27.6764 -10.6111 -10.6111 -10.5795 -10.5795 -9.6228 -9.6228 -9.4619 -9.4619 -9.3948 -9.3948 -9.2569 -9.2569 0.8698 0.8698 1.1365 1.1365 3.3105 3.3105 3.7027 3.7027 5.7921 5.7921 6.3976 6.3976 6.8950 6.8950 6.9713 6.9713 8.3190 8.3190 8.8083 8.8083 9.6584 9.6584 9.8290 9.8290 k = 0.4375 0.1083 0.6124 ( 4128 PWs) bands (ev): -27.6855 -27.6855 -27.6759 -27.6759 -10.6118 -10.6118 -10.5787 -10.5787 -9.6222 -9.6222 -9.4647 -9.4647 -9.3922 -9.3922 -9.2574 -9.2574 0.8539 0.8539 1.1490 1.1490 3.2938 3.2938 3.7552 3.7552 5.6902 5.6902 6.3914 6.3914 6.9500 6.9500 7.0391 7.0391 8.2746 8.2746 8.8005 8.8005 9.6388 9.6388 9.8276 9.8276 k = 0.4286 0.1237 0.6124 ( 4126 PWs) bands (ev): -27.6860 -27.6860 -27.6754 -27.6754 -10.6124 -10.6124 -10.5779 -10.5779 -9.6216 -9.6216 -9.4674 -9.4674 -9.3897 -9.3897 -9.2579 -9.2579 0.8401 0.8401 1.1595 1.1595 3.2792 3.2792 3.8080 3.8080 5.5947 5.5947 6.3857 6.3857 7.0025 7.0025 7.1030 7.1030 8.2325 8.2325 8.7819 8.7819 9.6297 9.6297 9.8281 9.8281 k = 0.4196 0.1392 0.6124 ( 4121 PWs) bands (ev): -27.6863 -27.6863 -27.6750 -27.6750 -10.6130 -10.6130 -10.5772 -10.5772 -9.6210 -9.6210 -9.4698 -9.4698 -9.3875 -9.3875 -9.2584 -9.2584 0.8284 0.8284 1.1680 1.1680 3.2668 3.2668 3.8593 3.8593 5.5073 5.5073 6.3807 6.3807 7.0510 7.0510 7.1617 7.1617 8.1934 8.1934 8.7562 8.7562 9.6287 9.6287 9.8306 9.8306 k = 0.4107 0.1546 0.6124 ( 4122 PWs) bands (ev): -27.6867 -27.6867 -27.6747 -27.6747 -10.6135 -10.6135 -10.5767 -10.5767 -9.6205 -9.6205 -9.4718 -9.4718 -9.3856 -9.3856 -9.2588 -9.2588 0.8188 0.8188 1.1748 1.1748 3.2565 3.2565 3.9070 3.9070 5.4301 5.4301 6.3765 6.3765 7.0940 7.0940 7.2139 7.2139 8.1582 8.1582 8.7276 8.7276 9.6325 9.6325 9.8349 9.8349 k = 0.4018 0.1701 0.6124 ( 4124 PWs) bands (ev): -27.6869 -27.6869 -27.6745 -27.6745 -10.6138 -10.6138 -10.5762 -10.5762 -9.6201 -9.6201 -9.4734 -9.4734 -9.3841 -9.3841 -9.2591 -9.2591 0.8114 0.8114 1.1799 1.1799 3.2484 3.2484 3.9486 3.9486 5.3657 5.3657 6.3732 6.3732 7.1299 7.1299 7.2578 7.2578 8.1280 8.1280 8.7002 8.7002 9.6383 9.6383 9.8406 9.8406 k = 0.3929 0.1856 0.6124 ( 4122 PWs) bands (ev): -27.6871 -27.6871 -27.6743 -27.6743 -10.6141 -10.6141 -10.5759 -10.5759 -9.6198 -9.6198 -9.4746 -9.4746 -9.3830 -9.3830 -9.2594 -9.2594 0.8060 0.8060 1.1835 1.1835 3.2426 3.2426 3.9813 3.9813 5.3167 5.3167 6.3708 6.3708 7.1570 7.1570 7.2913 7.2913 8.1046 8.1046 8.6778 8.6778 9.6439 9.6439 9.8467 9.8467 k = 0.3839 0.2010 0.6124 ( 4120 PWs) bands (ev): -27.6872 -27.6872 -27.6742 -27.6742 -10.6143 -10.6143 -10.5757 -10.5757 -9.6196 -9.6196 -9.4753 -9.4753 -9.3824 -9.3824 -9.2595 -9.2595 0.8028 0.8028 1.1857 1.1857 3.2392 3.2392 4.0023 4.0023 5.2859 5.2859 6.3693 6.3693 7.1740 7.1740 7.3124 7.3124 8.0897 8.0897 8.6631 8.6631 9.6477 9.6477 9.8515 9.8515 k = 0.3750 0.2165 0.6124 ( 4103 PWs) bands (ev): -27.6872 -27.6872 -27.6742 -27.6742 -10.6143 -10.6143 -10.5756 -10.5756 -9.6195 -9.6195 -9.4756 -9.4756 -9.3821 -9.3821 -9.2596 -9.2596 0.8018 0.8018 1.1864 1.1864 3.2380 3.2380 4.0096 4.0096 5.2754 5.2754 6.3689 6.3689 7.1797 7.1797 7.3196 7.3196 8.0845 8.0845 8.6580 8.6580 9.6491 9.6491 9.8534 9.8534 k = 0.3750 0.2165 0.6124 ( 4103 PWs) bands (ev): -27.6872 -27.6872 -27.6742 -27.6742 -10.6143 -10.6143 -10.5756 -10.5756 -9.6195 -9.6195 -9.4756 -9.4756 -9.3821 -9.3821 -9.2596 -9.2596 0.8018 0.8018 1.1864 1.1864 3.2380 3.2380 4.0096 4.0096 5.2754 5.2754 6.3689 6.3689 7.1797 7.1797 7.3196 7.3196 8.0845 8.0845 8.6580 8.6580 9.6491 9.6491 9.8534 9.8534 k = 0.3659 0.2112 0.5974 ( 4123 PWs) bands (ev): -27.6881 -27.6881 -27.6732 -27.6732 -10.6163 -10.6163 -10.5733 -10.5733 -9.6214 -9.6214 -9.4689 -9.4689 -9.3885 -9.3885 -9.2582 -9.2582 0.7731 0.7731 1.2230 1.2230 3.2012 3.2012 4.0109 4.0109 5.3175 5.3175 6.5021 6.5021 7.1047 7.1047 7.2271 7.2271 8.0712 8.0712 8.6082 8.6082 9.6561 9.6561 9.8982 9.8982 k = 0.3567 0.2059 0.5825 ( 4123 PWs) bands (ev): -27.6891 -27.6891 -27.6723 -27.6723 -10.6184 -10.6184 -10.5708 -10.5708 -9.6229 -9.6229 -9.4624 -9.4624 -9.3947 -9.3947 -9.2570 -9.2570 0.7411 0.7411 1.2622 1.2622 3.1715 3.1715 4.0128 4.0128 5.3610 5.3610 6.6338 6.6338 7.0316 7.0316 7.1380 7.1380 8.0565 8.0565 8.5538 8.5538 9.6642 9.6642 9.8719 9.8719 k = 0.3476 0.2007 0.5676 ( 4119 PWs) bands (ev): -27.6902 -27.6902 -27.6712 -27.6712 -10.6206 -10.6206 -10.5681 -10.5681 -9.6242 -9.6242 -9.4563 -9.4563 -9.4007 -9.4007 -9.2561 -9.2561 0.7056 0.7056 1.3039 1.3039 3.1489 3.1489 4.0156 4.0156 5.4051 5.4051 6.7621 6.7621 6.9608 6.9608 7.0526 7.0526 8.0403 8.0404 8.4966 8.4966 9.6742 9.6742 9.7679 9.7679 k = 0.3384 0.1954 0.5526 ( 4113 PWs) bands (ev): -27.6912 -27.6912 -27.6702 -27.6702 -10.6228 -10.6228 -10.5653 -10.5653 -9.6252 -9.6252 -9.4506 -9.4506 -9.4063 -9.4063 -9.2554 -9.2554 0.6669 0.6669 1.3482 1.3482 3.1336 3.1336 4.0192 4.0192 5.4496 5.4496 6.8765 6.8765 6.9006 6.9006 6.9713 6.9713 8.0225 8.0225 8.4396 8.4396 9.6610 9.6610 9.6874 9.6874 k = 0.3293 0.1901 0.5377 ( 4105 PWs) bands (ev): -27.6923 -27.6923 -27.6691 -27.6691 -10.6251 -10.6251 -10.5623 -10.5623 -9.6258 -9.6258 -9.4460 -9.4460 -9.4110 -9.4110 -9.2550 -9.2550 0.6249 0.6249 1.3950 1.3950 3.1253 3.1253 4.0238 4.0238 5.4936 5.4936 6.8232 6.8232 6.8927 6.8927 7.0035 7.0035 8.0029 8.0029 8.3865 8.3865 9.5554 9.5554 9.7025 9.7025 k = 0.3201 0.1848 0.5228 ( 4117 PWs) bands (ev): -27.6935 -27.6935 -27.6679 -27.6679 -10.6275 -10.6275 -10.5592 -10.5592 -9.6263 -9.6263 -9.4431 -9.4431 -9.4139 -9.4139 -9.2548 -9.2548 0.5801 0.5801 1.4443 1.4443 3.1242 3.1242 4.0295 4.0295 5.5365 5.5365 6.7586 6.7586 6.8198 6.8198 7.1060 7.1060 7.9814 7.9814 8.3428 8.3428 9.4514 9.4514 9.7209 9.7209 k = 0.3110 0.1795 0.5078 ( 4115 PWs) bands (ev): -27.6946 -27.6946 -27.6668 -27.6668 -10.6299 -10.6299 -10.5559 -10.5559 -9.6264 -9.6264 -9.4432 -9.4432 -9.4141 -9.4141 -9.2548 -9.2548 0.5325 0.5325 1.4962 1.4962 3.1298 3.1298 4.0363 4.0363 5.5774 5.5774 6.6959 6.6959 6.7514 6.7514 7.1906 7.1906 7.9577 7.9577 8.3154 8.3154 9.3501 9.3501 9.7422 9.7422 k = 0.3018 0.1743 0.4929 ( 4111 PWs) bands (ev): -27.6958 -27.6958 -27.6656 -27.6656 -10.6324 -10.6324 -10.5525 -10.5525 -9.6263 -9.6263 -9.4461 -9.4461 -9.4115 -9.4115 -9.2550 -9.2550 0.4826 0.4826 1.5506 1.5506 3.1421 3.1421 4.0444 4.0444 5.6154 5.6154 6.6351 6.6351 6.6882 6.6882 7.2501 7.2501 7.9316 7.9316 8.3117 8.3117 9.2523 9.2523 9.7663 9.7663 k = 0.2927 0.1690 0.4779 ( 4101 PWs) bands (ev): -27.6971 -27.6971 -27.6643 -27.6643 -10.6348 -10.6348 -10.5490 -10.5490 -9.6260 -9.6260 -9.4507 -9.4507 -9.4072 -9.4072 -9.2554 -9.2554 0.4306 0.4306 1.6075 1.6075 3.1606 3.1606 4.0538 4.0538 5.6492 5.6492 6.5765 6.5765 6.6308 6.6308 7.2794 7.2794 7.9031 7.9031 8.3377 8.3377 9.1582 9.1582 9.7930 9.7930 k = 0.2835 0.1637 0.4630 ( 4105 PWs) bands (ev): -27.6983 -27.6983 -27.6631 -27.6631 -10.6373 -10.6373 -10.5453 -10.5453 -9.6254 -9.6254 -9.4562 -9.4562 -9.4022 -9.4022 -9.2560 -9.2560 0.3769 0.3769 1.6669 1.6669 3.1851 3.1851 4.0646 4.0646 5.6777 5.6777 6.5199 6.5199 6.5797 6.5797 7.2778 7.2778 7.8719 7.8719 8.3945 8.3945 9.0679 9.0679 9.8219 9.8219 k = 0.2744 0.1584 0.4481 ( 4113 PWs) bands (ev): -27.6996 -27.6996 -27.6618 -27.6618 -10.6399 -10.6399 -10.5414 -10.5414 -9.6246 -9.6246 -9.4621 -9.4621 -9.3969 -9.3969 -9.2568 -9.2568 0.3219 0.3219 1.7288 1.7288 3.2153 3.2153 4.0768 4.0768 5.6998 5.6998 6.4653 6.4653 6.5355 6.5355 7.2498 7.2498 7.8379 7.8379 8.4781 8.4781 8.9812 8.9812 9.8528 9.8528 k = 0.2652 0.1531 0.4331 ( 4117 PWs) bands (ev): -27.7008 -27.7008 -27.6606 -27.6606 -10.6424 -10.6424 -10.5375 -10.5375 -9.6236 -9.6236 -9.4681 -9.4681 -9.3914 -9.3914 -9.2578 -9.2578 0.2658 0.2658 1.7932 1.7932 3.2508 3.2508 4.0906 4.0906 5.7144 5.7144 6.4128 6.4128 6.4986 6.4986 7.2022 7.2022 7.8010 7.8010 8.5822 8.5822 8.8977 8.8977 9.8854 9.8854 k = 0.2561 0.1479 0.4182 ( 4121 PWs) bands (ev): -27.7021 -27.7021 -27.6593 -27.6593 -10.6449 -10.6449 -10.5335 -10.5335 -9.6224 -9.6224 -9.4743 -9.4743 -9.3859 -9.3859 -9.2589 -9.2589 0.2091 0.2091 1.8600 1.8600 3.2913 3.2913 4.1060 4.1060 5.7208 5.7208 6.3623 6.3623 6.4689 6.4689 7.1412 7.1412 7.7610 7.7610 8.7003 8.7003 8.8166 8.8166 9.9193 9.9193 k = 0.2470 0.1426 0.4033 ( 4121 PWs) bands (ev): -27.7034 -27.7034 -27.6580 -27.6580 -10.6474 -10.6474 -10.5293 -10.5293 -9.6211 -9.6211 -9.4804 -9.4804 -9.3805 -9.3805 -9.2602 -9.2602 0.1521 0.1521 1.9293 1.9293 3.3365 3.3365 4.1230 4.1230 5.7190 5.7190 6.3138 6.3138 6.4459 6.4459 7.0717 7.0717 7.7178 7.7178 8.7350 8.7350 8.8292 8.8292 9.9543 9.9543 k = 0.2378 0.1373 0.3883 ( 4117 PWs) bands (ev): -27.7047 -27.7047 -27.6567 -27.6567 -10.6499 -10.6499 -10.5251 -10.5251 -9.6195 -9.6195 -9.4865 -9.4865 -9.3752 -9.3752 -9.2617 -9.2617 0.0950 0.0950 2.0010 2.0010 3.3860 3.3860 4.1417 4.1417 5.7095 5.7095 6.2672 6.2672 6.4286 6.4286 6.9971 6.9971 7.6715 7.6715 8.6537 8.6537 8.9626 8.9626 9.9895 9.9895 k = 0.2287 0.1320 0.3734 ( 4119 PWs) bands (ev): -27.7059 -27.7059 -27.6554 -27.6554 -10.6524 -10.6524 -10.5208 -10.5208 -9.6179 -9.6179 -9.4925 -9.4925 -9.3701 -9.3701 -9.2633 -9.2633 0.0381 0.0381 2.0751 2.0751 3.4395 3.4395 4.1621 4.1621 5.6932 5.6932 6.2226 6.2226 6.4154 6.4154 6.9196 6.9196 7.6220 7.6220 8.5689 8.5689 9.0995 9.0995 9.9751 9.9751 k = 0.2195 0.1267 0.3585 ( 4119 PWs) bands (ev): -27.7072 -27.7072 -27.6542 -27.6542 -10.6548 -10.6548 -10.5165 -10.5165 -9.6161 -9.6161 -9.4985 -9.4985 -9.3650 -9.3650 -9.2649 -9.2649 -0.0183 -0.0183 2.1516 2.1516 3.4967 3.4967 4.1842 4.1842 5.6714 5.6714 6.1799 6.1799 6.4048 6.4048 6.8410 6.8410 7.5693 7.5693 8.4786 8.4786 9.2369 9.2369 9.8785 9.8785 k = 0.2104 0.1215 0.3435 ( 4107 PWs) bands (ev): -27.7085 -27.7085 -27.6529 -27.6529 -10.6572 -10.6572 -10.5121 -10.5121 -9.6142 -9.6142 -9.5043 -9.5043 -9.3601 -9.3601 -9.2667 -9.2667 -0.0739 -0.0739 2.2304 2.2304 3.5574 3.5574 4.2082 4.2082 5.6454 5.6454 6.1392 6.1392 6.3952 6.3952 6.7623 6.7623 7.5135 7.5135 8.3807 8.3807 9.3722 9.3722 9.8011 9.8011 k = 0.2012 0.1162 0.3286 ( 4097 PWs) bands (ev): -27.7097 -27.7097 -27.6517 -27.6517 -10.6595 -10.6595 -10.5077 -10.5077 -9.6123 -9.6123 -9.5100 -9.5100 -9.3553 -9.3553 -9.2686 -9.2686 -0.1285 -0.1285 2.3115 2.3115 3.6211 3.6211 4.2339 4.2339 5.6164 5.6164 6.1003 6.1003 6.3853 6.3853 6.6843 6.6843 7.4548 7.4548 8.2741 8.2741 9.5014 9.5014 9.7456 9.7456 k = 0.1921 0.1109 0.3137 ( 4107 PWs) bands (ev): -27.7109 -27.7109 -27.6505 -27.6505 -10.6618 -10.6618 -10.5033 -10.5033 -9.6102 -9.6102 -9.5156 -9.5156 -9.3508 -9.3508 -9.2705 -9.2705 -0.1820 -0.1820 2.3949 2.3949 3.6876 3.6876 4.2614 4.2614 5.5856 5.5856 6.0634 6.0634 6.3742 6.3742 6.6078 6.6078 7.3934 7.3934 8.1585 8.1585 9.6188 9.6188 9.7121 9.7121 k = 0.1829 0.1056 0.2987 ( 4111 PWs) bands (ev): -27.7121 -27.7121 -27.6493 -27.6493 -10.6640 -10.6640 -10.4989 -10.4989 -9.6081 -9.6081 -9.5210 -9.5210 -9.3463 -9.3463 -9.2725 -9.2725 -0.2341 -0.2341 2.4806 2.4806 3.7566 3.7566 4.2906 4.2906 5.5537 5.5537 6.0283 6.0283 6.3613 6.3613 6.5330 6.5330 7.3294 7.3294 8.0346 8.0346 9.6995 9.6995 9.7159 9.7159 k = 0.1738 0.1003 0.2838 ( 4103 PWs) bands (ev): -27.7132 -27.7132 -27.6482 -27.6482 -10.6662 -10.6662 -10.4946 -10.4946 -9.6060 -9.6060 -9.5263 -9.5263 -9.3421 -9.3421 -9.2745 -9.2745 -0.2846 -0.2846 2.5684 2.5684 3.8278 3.8278 4.3216 4.3216 5.5213 5.5213 5.9951 5.9951 6.3462 6.3462 6.4605 6.4605 7.2631 7.2631 7.9038 7.9038 9.7061 9.7061 9.7814 9.7814 k = 0.1646 0.0951 0.2688 ( 4103 PWs) bands (ev): -27.7144 -27.7144 -27.6470 -27.6470 -10.6682 -10.6682 -10.4903 -10.4903 -9.6039 -9.6039 -9.5313 -9.5313 -9.3380 -9.3380 -9.2766 -9.2766 -0.3334 -0.3334 2.6584 2.6584 3.9009 3.9009 4.3542 4.3542 5.4889 5.4889 5.9636 5.9636 6.3289 6.3289 6.3906 6.3906 7.1948 7.1948 7.7677 7.7677 9.7293 9.7293 9.8078 9.8078 k = 0.1555 0.0898 0.2539 ( 4103 PWs) bands (ev): -27.7154 -27.7154 -27.6459 -27.6459 -10.6702 -10.6702 -10.4861 -10.4861 -9.6018 -9.6018 -9.5362 -9.5362 -9.3341 -9.3341 -9.2787 -9.2787 -0.3804 -0.3804 2.7504 2.7504 3.9754 3.9754 4.3885 4.3885 5.4568 5.4568 5.9340 5.9340 6.3090 6.3090 6.3238 6.3238 7.1248 7.1248 7.6280 7.6280 9.7666 9.7666 9.7955 9.7955 k = 0.1463 0.0845 0.2390 ( 4103 PWs) bands (ev): -27.7165 -27.7165 -27.6449 -27.6449 -10.6721 -10.6721 -10.4819 -10.4819 -9.5997 -9.5997 -9.5409 -9.5409 -9.3305 -9.3305 -9.2807 -9.2807 -0.4254 -0.4254 2.8444 2.8444 4.0510 4.0510 4.4243 4.4243 5.4253 5.4253 5.9062 5.9062 6.2582 6.2582 6.2888 6.2888 7.0536 7.0536 7.4863 7.4863 9.7508 9.7508 9.8166 9.8166 k = 0.1372 0.0792 0.2240 ( 4091 PWs) bands (ev): -27.7175 -27.7175 -27.6439 -27.6439 -10.6739 -10.6739 -10.4779 -10.4779 -9.5976 -9.5976 -9.5453 -9.5453 -9.3270 -9.3270 -9.2827 -9.2827 -0.4682 -0.4682 2.9403 2.9403 4.1275 4.1275 4.4616 4.4616 5.3946 5.3946 5.8801 5.8801 6.1968 6.1968 6.2655 6.2655 6.9814 6.9814 7.3441 7.3441 9.6842 9.6842 9.8757 9.8757 k = 0.1280 0.0739 0.2091 ( 4091 PWs) bands (ev): -27.7184 -27.7184 -27.6430 -27.6430 -10.6756 -10.6756 -10.4741 -10.4741 -9.5956 -9.5956 -9.5495 -9.5495 -9.3237 -9.3237 -9.2847 -9.2847 -0.5088 -0.5088 3.0380 3.0380 4.2042 4.2042 4.5001 4.5001 5.3645 5.3645 5.8558 5.8558 6.1385 6.1385 6.2408 6.2408 6.9087 6.9087 7.2027 7.2027 9.6030 9.6030 9.9425 9.9425 k = 0.1189 0.0686 0.1942 ( 4097 PWs) bands (ev): -27.7193 -27.7193 -27.6421 -27.6421 -10.6772 -10.6772 -10.4704 -10.4704 -9.5936 -9.5936 -9.5535 -9.5535 -9.3206 -9.3206 -9.2866 -9.2866 -0.5470 -0.5470 3.1372 3.1372 4.2807 4.2807 4.5397 4.5397 5.3352 5.3352 5.8332 5.8332 6.0833 6.0833 6.2145 6.2145 6.8360 6.8360 7.0636 7.0636 9.5132 9.5132 10.0148 10.0148 k = 0.1098 0.0634 0.1792 ( 4091 PWs) bands (ev): -27.7202 -27.7202 -27.6412 -27.6412 -10.6787 -10.6787 -10.4669 -10.4669 -9.5917 -9.5917 -9.5573 -9.5573 -9.3177 -9.3177 -9.2885 -9.2885 -0.5828 -0.5828 3.2379 3.2379 4.3567 4.3567 4.5802 4.5802 5.3065 5.3065 5.8123 5.8123 6.0313 6.0313 6.1864 6.1864 6.7637 6.7637 6.9283 6.9283 9.4191 9.4191 10.0908 10.0908 k = 0.1006 0.0581 0.1643 ( 4099 PWs) bands (ev): -27.7209 -27.7209 -27.6404 -27.6404 -10.6800 -10.6800 -10.4636 -10.4636 -9.5900 -9.5900 -9.5608 -9.5608 -9.3150 -9.3150 -9.2902 -9.2902 -0.6161 -0.6161 3.3397 3.3397 4.4314 4.4314 4.6213 4.6213 5.2783 5.2783 5.7931 5.7931 5.9827 5.9827 6.1561 6.1561 6.6923 6.6923 6.7985 6.7985 9.3239 9.3239 10.1685 10.1685 k = 0.0915 0.0528 0.1494 ( 4103 PWs) bands (ev): -27.7217 -27.7217 -27.6397 -27.6397 -10.6813 -10.6813 -10.4605 -10.4605 -9.5883 -9.5883 -9.5640 -9.5640 -9.3125 -9.3125 -9.2919 -9.2919 -0.6467 -0.6467 3.4425 3.4425 4.5042 4.5042 4.6627 4.6627 5.2502 5.2502 5.7754 5.7754 5.9374 5.9374 6.1227 6.1227 6.6223 6.6223 6.6767 6.6767 9.2301 9.2301 10.2461 10.2461 k = 0.0823 0.0475 0.1344 ( 4103 PWs) bands (ev): -27.7223 -27.7223 -27.6390 -27.6390 -10.6825 -10.6825 -10.4576 -10.4576 -9.5868 -9.5868 -9.5669 -9.5669 -9.3103 -9.3103 -9.2934 -9.2934 -0.6747 -0.6747 3.5456 3.5456 4.5746 4.5746 4.7039 4.7039 5.2217 5.2217 5.7593 5.7593 5.8956 5.8956 6.0847 6.0847 6.5529 6.5529 6.5671 6.5671 9.1395 9.1395 10.3215 10.3215 k = 0.0732 0.0422 0.1195 ( 4117 PWs) bands (ev): -27.7229 -27.7229 -27.6384 -27.6384 -10.6835 -10.6835 -10.4550 -10.4550 -9.5853 -9.5853 -9.5696 -9.5696 -9.3082 -9.3082 -9.2948 -9.2948 -0.6998 -0.6998 3.6487 3.6487 4.6416 4.6416 4.7444 4.7444 5.1925 5.1925 5.7447 5.7447 5.8573 5.8573 6.0406 6.0406 6.4661 6.4661 6.4918 6.4918 9.0537 9.0537 10.3927 10.3927 k = 0.0640 0.0370 0.1046 ( 4115 PWs) bands (ev): -27.7235 -27.7235 -27.6379 -27.6379 -10.6844 -10.6844 -10.4526 -10.4526 -9.5841 -9.5841 -9.5719 -9.5719 -9.3064 -9.3064 -9.2961 -9.2961 -0.7222 -0.7222 3.7510 3.7510 4.7046 4.7046 4.7836 4.7836 5.1618 5.1618 5.7313 5.7313 5.8227 5.8227 5.9892 5.9892 6.3860 6.3860 6.4304 6.4304 8.9741 8.9741 10.4573 10.4573 k = 0.0549 0.0317 0.0896 ( 4121 PWs) bands (ev): -27.7239 -27.7239 -27.6374 -27.6374 -10.6852 -10.6852 -10.4506 -10.4506 -9.5830 -9.5830 -9.5740 -9.5740 -9.3049 -9.3049 -9.2973 -9.2973 -0.7417 -0.7417 3.8514 3.8514 4.7624 4.7624 4.8207 4.8207 5.1289 5.1289 5.7190 5.7190 5.7921 5.7921 5.9317 5.9317 6.3236 6.3236 6.3740 6.3740 8.9022 8.9022 10.5129 10.5129 k = 0.0457 0.0264 0.0747 ( 4113 PWs) bands (ev): -27.7243 -27.7243 -27.6370 -27.6370 -10.6859 -10.6859 -10.4488 -10.4488 -9.5820 -9.5820 -9.5758 -9.5758 -9.3035 -9.3035 -9.2982 -9.2982 -0.7582 -0.7582 3.9483 3.9483 4.8142 4.8142 4.8549 4.8549 5.0934 5.0934 5.7072 5.7072 5.7660 5.7660 5.8721 5.8721 6.2774 6.2774 6.3234 6.3234 8.8390 8.8390 10.5573 10.5573 k = 0.0366 0.0211 0.0597 ( 4097 PWs) bands (ev): -27.7247 -27.7247 -27.6367 -27.6367 -10.6864 -10.6864 -10.4473 -10.4473 -9.5812 -9.5812 -9.5772 -9.5772 -9.3024 -9.3024 -9.2990 -9.2990 -0.7718 -0.7718 4.0394 4.0394 4.8588 4.8588 4.8852 4.8852 5.0554 5.0554 5.6952 5.6952 5.7451 5.7451 5.8164 5.8164 6.2444 6.2444 6.2796 6.2796 8.7856 8.7856 10.5894 10.5894 k = 0.0274 0.0158 0.0448 ( 4093 PWs) bands (ev): -27.7249 -27.7249 -27.6364 -27.6364 -10.6869 -10.6869 -10.4462 -10.4462 -9.5806 -9.5806 -9.5783 -9.5783 -9.3016 -9.3016 -9.2997 -9.2997 -0.7824 -0.7824 4.1211 4.1211 4.8949 4.8949 4.9105 4.9105 5.0167 5.0167 5.6822 5.6822 5.7299 5.7299 5.7702 5.7702 6.2216 6.2216 6.2438 6.2438 8.7429 8.7429 10.6106 10.6106 k = 0.0183 0.0106 0.0299 ( 4095 PWs) bands (ev): -27.7251 -27.7251 -27.6363 -27.6363 -10.6872 -10.6872 -10.4454 -10.4454 -9.5801 -9.5801 -9.5791 -9.5791 -9.3010 -9.3010 -9.3001 -9.3001 -0.7900 -0.7900 4.1882 4.1882 4.9212 4.9212 4.9300 4.9300 4.9811 4.9811 5.6689 5.6689 5.7202 5.7202 5.7375 5.7375 6.2066 6.2066 6.2173 6.2173 8.7119 8.7119 10.6234 10.6234 k = 0.0091 0.0053 0.0149 ( 4111 PWs) bands (ev): -27.7252 -27.7252 -27.6362 -27.6362 -10.6874 -10.6874 -10.4449 -10.4449 -9.5799 -9.5799 -9.5796 -9.5796 -9.3006 -9.3006 -9.3004 -9.3004 -0.7946 -0.7946 4.2335 4.2335 4.9359 4.9359 4.9429 4.9429 4.9555 4.9555 5.6581 5.6581 5.7150 5.7150 5.7191 5.7191 6.1981 6.1981 6.2008 6.2008 8.6930 8.6930 10.6301 10.6301 k = 0.0000 0.0000 0.0000 ( 4111 PWs) bands (ev): -27.7253 -27.7253 -27.6361 -27.6361 -10.6874 -10.6874 -10.4447 -10.4447 -9.5798 -9.5798 -9.5798 -9.5798 -9.3005 -9.3005 -9.3005 -9.3005 -0.7961 -0.7961 4.2497 4.2497 4.9386 4.9386 4.9477 4.9477 4.9477 4.9477 5.6540 5.6540 5.7133 5.7133 5.7133 5.7133 6.1953 6.1953 6.1953 6.1953 8.6867 8.6867 10.6321 10.6321 k = 0.0000 0.0000 0.0000 ( 4111 PWs) bands (ev): -27.7253 -27.7253 -27.6361 -27.6361 -10.6874 -10.6874 -10.4447 -10.4447 -9.5798 -9.5798 -9.5798 -9.5798 -9.3005 -9.3005 -9.3005 -9.3005 -0.7961 -0.7961 4.2497 4.2497 4.9386 4.9386 4.9477 4.9477 4.9477 4.9477 5.6540 5.6540 5.7133 5.7133 5.7133 5.7133 6.1953 6.1953 6.1953 6.1953 8.6867 8.6867 10.6321 10.6321 k = 0.0152 0.0087 0.0062 ( 4111 PWs) bands (ev): -27.7252 -27.7252 -27.6362 -27.6362 -10.6874 -10.6874 -10.4449 -10.4449 -9.5799 -9.5799 -9.5796 -9.5796 -9.3006 -9.3006 -9.3004 -9.3004 -0.7945 -0.7945 4.2330 4.2330 4.9361 4.9361 4.9431 4.9431 4.9551 4.9551 5.6584 5.6584 5.7164 5.7164 5.7178 5.7178 6.1995 6.1995 6.1997 6.1997 8.6932 8.6932 10.6300 10.6300 k = 0.0303 0.0175 0.0124 ( 4087 PWs) bands (ev): -27.7251 -27.7251 -27.6363 -27.6363 -10.6872 -10.6872 -10.4454 -10.4454 -9.5802 -9.5802 -9.5790 -9.5790 -9.3011 -9.3011 -9.3001 -9.3001 -0.7898 -0.7898 4.1865 4.1865 4.9230 4.9230 4.9296 4.9296 4.9789 4.9789 5.6713 5.6713 5.7254 5.7254 5.7318 5.7318 6.2120 6.2120 6.2128 6.2128 8.7126 8.7126 10.6229 10.6229 k = 0.0455 0.0262 0.0186 ( 4090 PWs) bands (ev): -27.7249 -27.7249 -27.6365 -27.6365 -10.6869 -10.6869 -10.4462 -10.4462 -9.5808 -9.5808 -9.5781 -9.5781 -9.3018 -9.3018 -9.2995 -9.2995 -0.7820 -0.7820 4.1177 4.1177 4.9015 4.9015 4.9083 4.9083 5.0093 5.0093 5.6909 5.6909 5.7391 5.7391 5.7577 5.7577 6.2328 6.2328 6.2346 6.2346 8.7446 8.7446 10.6088 10.6088 k = 0.0606 0.0350 0.0247 ( 4117 PWs) bands (ev): -27.7247 -27.7247 -27.6367 -27.6367 -10.6864 -10.6864 -10.4474 -10.4474 -9.5815 -9.5815 -9.5768 -9.5768 -9.3027 -9.3027 -9.2988 -9.2988 -0.7711 -0.7711 4.0339 4.0339 4.8733 4.8733 4.8805 4.8805 5.0370 5.0370 5.7141 5.7141 5.7565 5.7565 5.7992 5.7992 6.2619 6.2619 6.2650 6.2650 8.7885 8.7885 10.5842 10.5842 k = 0.0758 0.0437 0.0309 ( 4117 PWs) bands (ev): -27.7243 -27.7243 -27.6371 -27.6371 -10.6858 -10.6858 -10.4489 -10.4489 -9.5825 -9.5825 -9.5752 -9.5752 -9.3040 -9.3040 -9.2978 -9.2978 -0.7571 -0.7571 3.9403 3.9403 4.8400 4.8400 4.8477 4.8477 5.0565 5.0565 5.7383 5.7383 5.7762 5.7762 5.8588 5.8588 6.2988 6.2988 6.3035 6.3035 8.8436 8.8436 10.5457 10.5457 k = 0.0909 0.0525 0.0371 ( 4123 PWs) bands (ev): -27.7239 -27.7239 -27.6375 -27.6375 -10.6851 -10.6851 -10.4507 -10.4507 -9.5836 -9.5836 -9.5732 -9.5732 -9.3055 -9.3055 -9.2967 -9.2967 -0.7401 -0.7401 3.8403 3.8403 4.8031 4.8031 4.8112 4.8112 5.0655 5.0655 5.7624 5.7624 5.7974 5.7974 5.9357 5.9357 6.3433 6.3433 6.3498 6.3498 8.9089 8.9089 10.4920 10.4921 k = 0.1061 0.0612 0.0433 ( 4123 PWs) bands (ev): -27.7234 -27.7234 -27.6379 -27.6379 -10.6843 -10.6843 -10.4528 -10.4528 -9.5850 -9.5850 -9.5709 -9.5709 -9.3073 -9.3073 -9.2954 -9.2954 -0.7201 -0.7201 3.7362 3.7362 4.7638 4.7638 4.7721 4.7721 5.0645 5.0645 5.7865 5.7865 5.8193 5.8193 6.0274 6.0274 6.3948 6.3948 6.4032 6.4032 8.9834 8.9834 10.4251 10.4251 k = 0.1212 0.0700 0.0495 ( 4110 PWs) bands (ev): -27.7229 -27.7229 -27.6385 -27.6385 -10.6834 -10.6834 -10.4552 -10.4552 -9.5864 -9.5864 -9.5682 -9.5682 -9.3093 -9.3093 -9.2939 -9.2939 -0.6971 -0.6971 3.6294 3.6294 4.7229 4.7229 4.7315 4.7315 5.0551 5.0551 5.8104 5.8104 5.8416 5.8416 6.1313 6.1313 6.4525 6.4525 6.4629 6.4629 9.0662 9.0662 10.3474 10.3474 k = 0.1364 0.0787 0.0557 ( 4107 PWs) bands (ev): -27.7223 -27.7223 -27.6391 -27.6391 -10.6823 -10.6823 -10.4579 -10.4579 -9.5881 -9.5881 -9.5653 -9.5653 -9.3116 -9.3116 -9.2923 -9.2923 -0.6712 -0.6712 3.5208 3.5208 4.6813 4.6813 4.6901 4.6901 5.0394 5.0394 5.8341 5.8341 5.8643 5.8643 6.2448 6.2448 6.5158 6.5158 6.5281 6.5281 9.1561 9.1561 10.2614 10.2614 k = 0.1515 0.0875 0.0619 ( 4101 PWs) bands (ev): -27.7216 -27.7216 -27.6398 -27.6398 -10.6812 -10.6812 -10.4608 -10.4608 -9.5898 -9.5898 -9.5621 -9.5621 -9.3141 -9.3141 -9.2906 -9.2906 -0.6425 -0.6425 3.4112 3.4112 4.6395 4.6395 4.6485 4.6485 5.0193 5.0193 5.8579 5.8579 5.8872 5.8872 6.3660 6.3660 6.5838 6.5838 6.5981 6.5981 9.2519 9.2519 10.1692 10.1692 k = 0.1667 0.0962 0.0680 ( 4101 PWs) bands (ev): -27.7209 -27.7209 -27.6405 -27.6405 -10.6799 -10.6799 -10.4640 -10.4640 -9.5916 -9.5916 -9.5586 -9.5586 -9.3168 -9.3168 -9.2888 -9.2888 -0.6110 -0.6110 3.3011 3.3011 4.5980 4.5980 4.6072 4.6072 4.9962 4.9962 5.8817 5.8817 5.9103 5.9103 6.4934 6.4934 6.6560 6.6560 6.6721 6.6721 9.3524 9.3524 10.0730 10.0730 k = 0.1818 0.1050 0.0742 ( 4095 PWs) bands (ev): -27.7201 -27.7201 -27.6413 -27.6413 -10.6785 -10.6785 -10.4673 -10.4673 -9.5935 -9.5935 -9.5549 -9.5549 -9.3197 -9.3197 -9.2869 -9.2869 -0.5768 -0.5768 3.1908 3.1908 4.5572 4.5572 4.5665 4.5665 4.9715 4.9715 5.9056 5.9056 5.9338 5.9338 6.6256 6.6256 6.7318 6.7318 6.7496 6.7496 9.4558 9.4558 9.9751 9.9751 k = 0.1970 0.1137 0.0804 ( 4083 PWs) bands (ev): -27.7192 -27.7192 -27.6422 -27.6422 -10.6770 -10.6770 -10.4709 -10.4709 -9.5955 -9.5955 -9.5509 -9.5509 -9.3228 -9.3228 -9.2850 -9.2850 -0.5401 -0.5401 3.0807 3.0807 4.5174 4.5174 4.5268 4.5268 4.9461 4.9461 5.9296 5.9296 5.9577 5.9577 6.7618 6.7618 6.8106 6.8106 6.8298 6.8298 9.5580 9.5580 9.8803 9.8803 k = 0.2121 0.1225 0.0866 ( 4089 PWs) bands (ev): -27.7183 -27.7183 -27.6431 -27.6431 -10.6754 -10.6754 -10.4746 -10.4746 -9.5975 -9.5975 -9.5467 -9.5467 -9.3261 -9.3261 -9.2830 -9.2830 -0.5008 -0.5008 2.9712 2.9712 4.4788 4.4788 4.4882 4.4882 4.9207 4.9207 5.9538 5.9538 5.9819 5.9819 6.8880 6.8880 6.9050 6.9050 6.9122 6.9122 9.6387 9.6387 9.8094 9.8094 k = 0.2273 0.1312 0.0928 ( 4116 PWs) bands (ev): -27.7174 -27.7174 -27.6440 -27.6440 -10.6737 -10.6737 -10.4784 -10.4784 -9.5995 -9.5995 -9.5424 -9.5424 -9.3296 -9.3296 -9.2810 -9.2810 -0.4592 -0.4592 2.8624 2.8624 4.4415 4.4415 4.4510 4.4510 4.8960 4.8960 5.9781 5.9781 6.0063 6.0063 6.9727 6.9727 6.9965 6.9965 7.0456 7.0456 9.6189 9.6189 9.8419 9.8419 k = 0.2424 0.1400 0.0990 ( 4110 PWs) bands (ev): -27.7164 -27.7164 -27.6450 -27.6450 -10.6719 -10.6719 -10.4824 -10.4824 -9.6016 -9.6016 -9.5379 -9.5379 -9.3332 -9.3332 -9.2790 -9.2790 -0.4153 -0.4153 2.7545 2.7545 4.4057 4.4057 4.4153 4.4153 4.8724 4.8724 6.0025 6.0025 6.0310 6.0310 7.0568 7.0568 7.0820 7.0820 7.1901 7.1901 9.5346 9.5346 9.9424 9.9424 k = 0.2576 0.1487 0.1052 ( 4113 PWs) bands (ev): -27.7154 -27.7154 -27.6460 -27.6460 -10.6700 -10.6700 -10.4864 -10.4864 -9.6036 -9.6036 -9.5333 -9.5333 -9.3369 -9.3369 -9.2770 -9.2770 -0.3693 -0.3693 2.6480 2.6480 4.3716 4.3716 4.3813 4.3813 4.8501 4.8501 6.0269 6.0269 6.0557 6.0557 7.1418 7.1418 7.1684 7.1684 7.3361 7.3361 9.4416 9.4416 10.0555 10.0555 k = 0.2727 0.1575 0.1113 ( 4113 PWs) bands (ev): -27.7144 -27.7144 -27.6470 -27.6470 -10.6681 -10.6681 -10.4905 -10.4905 -9.6055 -9.6055 -9.5285 -9.5285 -9.3407 -9.3407 -9.2750 -9.2750 -0.3213 -0.3213 2.5428 2.5428 4.3393 4.3393 4.3490 4.3490 4.8295 4.8295 6.0512 6.0512 6.0805 6.0805 7.2273 7.2273 7.2552 7.2552 7.4828 7.4828 9.3499 9.3499 10.1722 10.1722 k = 0.2879 0.1662 0.1175 ( 4110 PWs) bands (ev): -27.7133 -27.7133 -27.6481 -27.6481 -10.6661 -10.6661 -10.4946 -10.4946 -9.6075 -9.6075 -9.5237 -9.5237 -9.3446 -9.3446 -9.2731 -9.2731 -0.2716 -0.2716 2.4394 2.4394 4.3088 4.3088 4.3186 4.3186 4.8106 4.8106 6.0753 6.0753 6.1051 6.1051 7.3128 7.3128 7.3421 7.3421 7.6290 7.6290 9.2626 9.2626 10.2902 10.2902 k = 0.3030 0.1750 0.1237 ( 4110 PWs) bands (ev): -27.7123 -27.7123 -27.6491 -27.6491 -10.6641 -10.6641 -10.4986 -10.4986 -9.6093 -9.6093 -9.5189 -9.5189 -9.3486 -9.3486 -9.2713 -9.2713 -0.2203 -0.2203 2.3380 2.3380 4.2802 4.2802 4.2900 4.2900 4.7936 4.7936 6.0989 6.0989 6.1294 6.1294 7.3980 7.3980 7.4285 7.4285 7.7732 7.7732 9.1821 9.1821 10.4084 10.4084 k = 0.3182 0.1837 0.1299 ( 4122 PWs) bands (ev): -27.7112 -27.7112 -27.6502 -27.6502 -10.6621 -10.6621 -10.5027 -10.5027 -9.6111 -9.6111 -9.5140 -9.5140 -9.3526 -9.3526 -9.2695 -9.2695 -0.1677 -0.1677 2.2389 2.2389 4.2535 4.2535 4.2634 4.2634 4.7784 4.7784 6.1220 6.1220 6.1531 6.1531 7.4825 7.4825 7.5141 7.5141 7.9132 7.9132 9.1112 9.1112 10.4059 10.4059 k = 0.3333 0.1925 0.1361 ( 4128 PWs) bands (ev): -27.7102 -27.7102 -27.6512 -27.6512 -10.6600 -10.6600 -10.5066 -10.5066 -9.6128 -9.6128 -9.5091 -9.5091 -9.3566 -9.3566 -9.2679 -9.2679 -0.1142 -0.1142 2.1424 2.1424 4.2289 4.2289 4.2388 4.2388 4.7651 4.7651 6.1442 6.1442 6.1762 6.1762 7.5658 7.5658 7.5984 7.5984 8.0453 8.0453 9.0535 9.0535 10.3015 10.3015 k = 0.3485 0.2012 0.1423 ( 4128 PWs) bands (ev): -27.7091 -27.7091 -27.6523 -27.6523 -10.6580 -10.6580 -10.5105 -10.5105 -9.6144 -9.6144 -9.5044 -9.5044 -9.3606 -9.3606 -9.2663 -9.2663 -0.0600 -0.0600 2.0490 2.0490 4.2063 4.2063 4.2163 4.2163 4.7535 4.7535 6.1655 6.1655 6.1982 6.1982 7.6473 7.6473 7.6808 7.6808 8.1638 8.1638 9.0148 9.0148 10.1992 10.1992 k = 0.3636 0.2099 0.1485 ( 4122 PWs) bands (ev): -27.7081 -27.7081 -27.6533 -27.6533 -10.6560 -10.6560 -10.5142 -10.5142 -9.6159 -9.6159 -9.4997 -9.4997 -9.3646 -9.3646 -9.2649 -9.2649 -0.0056 -0.0056 1.9591 1.9591 4.1858 4.1858 4.1958 4.1958 4.7436 4.7436 6.1857 6.1857 6.2191 6.2191 7.7266 7.7266 7.7607 7.7607 8.2605 8.2605 9.0029 9.0029 10.1006 10.1006 k = 0.3788 0.2187 0.1546 ( 4125 PWs) bands (ev): -27.7072 -27.7072 -27.6542 -27.6542 -10.6540 -10.6540 -10.5176 -10.5176 -9.6172 -9.6172 -9.4951 -9.4951 -9.3684 -9.3684 -9.2635 -9.2635 0.0483 0.0483 1.8733 1.8733 4.1673 4.1673 4.1774 4.1774 4.7352 4.7352 6.2044 6.2044 6.2386 6.2386 7.8028 7.8028 7.8375 7.8375 8.3269 8.3269 9.0259 9.0259 10.0067 10.0067 k = 0.3939 0.2274 0.1608 ( 4131 PWs) bands (ev): -27.7063 -27.7063 -27.6551 -27.6551 -10.6522 -10.6522 -10.5208 -10.5208 -9.6184 -9.6184 -9.4908 -9.4908 -9.3721 -9.3721 -9.2624 -9.2624 0.1010 0.1010 1.7925 1.7925 4.1510 4.1510 4.1612 4.1612 4.7283 4.7283 6.2215 6.2215 6.2564 6.2564 7.8753 7.8753 7.9102 7.9102 8.3608 8.3608 9.0849 9.0849 9.9186 9.9186 k = 0.4091 0.2362 0.1670 ( 4131 PWs) bands (ev): -27.7055 -27.7055 -27.6559 -27.6559 -10.6505 -10.6505 -10.5238 -10.5238 -9.6195 -9.6195 -9.4868 -9.4868 -9.3756 -9.3756 -9.2613 -9.2613 0.1516 0.1516 1.7175 1.7175 4.1369 4.1369 4.1471 4.1471 4.7227 4.7227 6.2368 6.2368 6.2724 6.2724 7.9429 7.9429 7.9780 7.9780 8.3691 8.3691 9.1716 9.1716 9.8374 9.8374 k = 0.4242 0.2449 0.1732 ( 4134 PWs) bands (ev): -27.7047 -27.7047 -27.6566 -27.6566 -10.6490 -10.6490 -10.5263 -10.5263 -9.6204 -9.6204 -9.4832 -9.4832 -9.3788 -9.3788 -9.2604 -9.2604 0.1988 0.1988 1.6495 1.6495 4.1249 4.1249 4.1351 4.1351 4.7183 4.7183 6.2501 6.2501 6.2863 6.2863 8.0044 8.0044 8.0395 8.0395 8.3625 8.3625 9.2727 9.2727 9.7644 9.7644 k = 0.4394 0.2537 0.1794 ( 4128 PWs) bands (ev): -27.7041 -27.7041 -27.6573 -27.6573 -10.6477 -10.6477 -10.5285 -10.5285 -9.6211 -9.6211 -9.4800 -9.4800 -9.3816 -9.3816 -9.2597 -9.2597 0.2413 0.2413 1.5901 1.5901 4.1150 4.1150 4.1253 4.1253 4.7148 4.7148 6.2613 6.2613 6.2980 6.2980 8.0585 8.0585 8.0934 8.0934 8.3496 8.3496 9.3763 9.3763 9.7013 9.7013 k = 0.4545 0.2624 0.1856 ( 4137 PWs) bands (ev): -27.7036 -27.7036 -27.6578 -27.6578 -10.6466 -10.6466 -10.5303 -10.5303 -9.6217 -9.6217 -9.4773 -9.4773 -9.3839 -9.3839 -9.2591 -9.2591 0.2773 0.2773 1.5409 1.5409 4.1074 4.1074 4.1177 4.1177 4.7123 4.7123 6.2701 6.2701 6.3073 6.3073 8.1034 8.1034 8.1379 8.1379 8.3357 8.3357 9.4714 9.4714 9.6505 9.6505 k = 0.4697 0.2712 0.1918 ( 4128 PWs) bands (ev): -27.7033 -27.7033 -27.6581 -27.6581 -10.6458 -10.6458 -10.5316 -10.5316 -9.6221 -9.6221 -9.4753 -9.4753 -9.3857 -9.3857 -9.2587 -9.2587 0.3050 0.3050 1.5038 1.5038 4.1019 4.1019 4.1122 4.1122 4.7105 4.7105 6.2765 6.2765 6.3140 6.3140 8.1372 8.1372 8.1714 8.1714 8.3241 8.3241 9.5448 9.5448 9.6172 9.6172 k = 0.4848 0.2799 0.1979 ( 4128 PWs) bands (ev): -27.7030 -27.7030 -27.6584 -27.6584 -10.6453 -10.6453 -10.5324 -10.5324 -9.6224 -9.6224 -9.4741 -9.4741 -9.3868 -9.3868 -9.2584 -9.2584 0.3225 0.3225 1.4807 1.4807 4.0986 4.0986 4.1089 4.1089 4.7095 4.7095 6.2804 6.2804 6.3181 6.3181 8.1584 8.1584 8.1923 8.1923 8.3165 8.3165 9.5685 9.5685 9.6197 9.6197 k = 0.5000 0.2887 0.2041 ( 4140 PWs) bands (ev): -27.7030 -27.7030 -27.6584 -27.6584 -10.6452 -10.6452 -10.5326 -10.5326 -9.6225 -9.6225 -9.4737 -9.4737 -9.3872 -9.3872 -9.2584 -9.2584 0.3284 0.3284 1.4728 1.4728 4.0975 4.0975 4.1078 4.1078 4.7092 4.7092 6.2817 6.2817 6.3194 6.3194 8.1656 8.1656 8.1994 8.1994 8.3138 8.3138 9.5657 9.5657 9.6116 9.6116 k = 0.5000 0.2887 0.2041 ( 4140 PWs) bands (ev): -27.7030 -27.7030 -27.6584 -27.6584 -10.6452 -10.6452 -10.5326 -10.5326 -9.6225 -9.6225 -9.4737 -9.4737 -9.3872 -9.3872 -9.2584 -9.2584 0.3284 0.3284 1.4728 1.4728 4.0975 4.0975 4.1078 4.1078 4.7092 4.7092 6.2817 6.2817 6.3194 6.3194 8.1656 8.1656 8.1994 8.1994 8.3138 8.3138 9.5657 9.5657 9.6116 9.6116 k = 0.5052 0.2736 0.2126 ( 4122 PWs) bands (ev): -27.7029 -27.7029 -27.6585 -27.6585 -10.6451 -10.6451 -10.5327 -10.5327 -9.6225 -9.6225 -9.4735 -9.4735 -9.3873 -9.3873 -9.2583 -9.2583 0.3294 0.3294 1.4731 1.4731 4.0855 4.0855 4.1038 4.1038 4.7266 4.7266 6.2816 6.2816 6.3193 6.3193 8.1541 8.1541 8.1909 8.1909 8.3329 8.3329 9.5632 9.5632 9.6086 9.6086 k = 0.5104 0.2586 0.2211 ( 4118 PWs) bands (ev): -27.7028 -27.7028 -27.6586 -27.6586 -10.6449 -10.6449 -10.5331 -10.5331 -9.6226 -9.6226 -9.4731 -9.4731 -9.3877 -9.3877 -9.2583 -9.2583 0.3323 0.3323 1.4738 1.4738 4.0442 4.0442 4.1015 4.1015 4.7742 4.7742 6.2799 6.2799 6.3204 6.3204 8.1172 8.1172 8.1840 8.1840 8.3738 8.3738 9.5502 9.5502 9.6043 9.6043 k = 0.5156 0.2436 0.2296 ( 4117 PWs) bands (ev): -27.7026 -27.7026 -27.6588 -27.6588 -10.6446 -10.6446 -10.5336 -10.5336 -9.6227 -9.6227 -9.4723 -9.4723 -9.3883 -9.3883 -9.2581 -9.2581 0.3372 0.3372 1.4749 1.4749 3.9848 3.9848 4.0994 4.0994 4.8424 4.8424 6.2741 6.2741 6.3256 6.3256 8.0676 8.0676 8.1807 8.1807 8.4221 8.4221 9.5192 9.5192 9.6069 9.6069 k = 0.5208 0.2285 0.2381 ( 4107 PWs) bands (ev): -27.7024 -27.7024 -27.6590 -27.6590 -10.6442 -10.6442 -10.5343 -10.5343 -9.6229 -9.6229 -9.4713 -9.4713 -9.3892 -9.3892 -9.2580 -9.2580 0.3439 0.3439 1.4763 1.4763 3.9159 3.9159 4.0968 4.0968 4.9229 4.9229 6.2634 6.2634 6.3362 6.3362 8.0123 8.0123 8.1777 8.1777 8.4741 8.4741 9.4734 9.4734 9.6157 9.6157 k = 0.5260 0.2135 0.2467 ( 4108 PWs) bands (ev): -27.7021 -27.7021 -27.6593 -27.6593 -10.6436 -10.6436 -10.5353 -10.5353 -9.6232 -9.6232 -9.4700 -9.4700 -9.3903 -9.3903 -9.2578 -9.2578 0.3526 0.3526 1.4778 1.4778 3.8428 3.8428 4.0936 4.0936 5.0101 5.0101 6.2492 6.2492 6.3519 6.3519 7.9530 7.9530 8.1745 8.1745 8.5289 8.5289 9.4180 9.4180 9.6283 9.6283 k = 0.5312 0.1985 0.2552 ( 4112 PWs) bands (ev): -27.7017 -27.7017 -27.6597 -27.6597 -10.6429 -10.6429 -10.5364 -10.5364 -9.6235 -9.6235 -9.4686 -9.4686 -9.3916 -9.3916 -9.2575 -9.2575 0.3632 0.3632 1.4792 1.4792 3.7686 3.7686 4.0897 4.0897 5.1001 5.1001 6.2334 6.2334 6.3720 6.3720 7.8904 7.8904 8.1709 8.1709 8.5863 8.5863 9.3567 9.3567 9.6438 9.6438 k = 0.5365 0.1834 0.2637 ( 4112 PWs) bands (ev): -27.7012 -27.7012 -27.6602 -27.6602 -10.6421 -10.6421 -10.5377 -10.5377 -9.6237 -9.6237 -9.4669 -9.4669 -9.3930 -9.3930 -9.2573 -9.2573 0.3758 0.3758 1.4801 1.4801 3.6952 3.6952 4.0854 4.0854 5.1897 5.1897 6.2182 6.2182 6.3962 6.3962 7.8246 7.8246 8.1667 8.1667 8.6462 8.6462 9.2923 9.2923 9.6614 9.6614 k = 0.5417 0.1684 0.2722 ( 4109 PWs) bands (ev): -27.7007 -27.7007 -27.6607 -27.6607 -10.6411 -10.6411 -10.5392 -10.5392 -9.6240 -9.6240 -9.4651 -9.4651 -9.3945 -9.3945 -9.2570 -9.2570 0.3902 0.3902 1.4804 1.4804 3.6242 3.6242 4.0806 4.0806 5.2758 5.2758 6.2062 6.2062 6.4241 6.4241 7.7559 7.7559 8.1621 8.1621 8.7083 8.7083 9.2274 9.2274 9.6809 9.6809 k = 0.5469 0.1534 0.2807 ( 4107 PWs) bands (ev): -27.7001 -27.7001 -27.6613 -27.6613 -10.6400 -10.6400 -10.5409 -10.5409 -9.6243 -9.6243 -9.4632 -9.4632 -9.3961 -9.3961 -9.2568 -9.2568 0.4065 0.4065 1.4797 1.4797 3.5565 3.5565 4.0754 4.0754 5.3547 5.3547 6.2006 6.2006 6.4555 6.4555 7.6843 7.6843 8.1570 8.1570 8.7720 8.7720 9.1641 9.1641 9.7018 9.7018 k = 0.5521 0.1383 0.2892 ( 4113 PWs) bands (ev): -27.6995 -27.6995 -27.6619 -27.6619 -10.6388 -10.6388 -10.5428 -10.5428 -9.6245 -9.6245 -9.4613 -9.4613 -9.3977 -9.3977 -9.2565 -9.2565 0.4246 0.4246 1.4775 1.4775 3.4928 3.4928 4.0699 4.0699 5.4225 5.4225 6.2056 6.2056 6.4904 6.4904 7.6100 7.6100 8.1514 8.1514 8.8351 8.8351 9.1060 9.1060 9.7238 9.7238 k = 0.5573 0.1233 0.2977 ( 4121 PWs) bands (ev): -27.6988 -27.6988 -27.6626 -27.6626 -10.6375 -10.6375 -10.5448 -10.5448 -9.6248 -9.6248 -9.4595 -9.4595 -9.3993 -9.3993 -9.2563 -9.2563 0.4446 0.4446 1.4734 1.4734 3.4340 3.4340 4.0642 4.0642 5.4751 5.4751 6.2251 6.2251 6.5284 6.5284 7.5335 7.5335 8.1455 8.1455 8.8894 8.8894 9.0618 9.0618 9.7464 9.7464 k = 0.5625 0.1083 0.3062 ( 4127 PWs) bands (ev): -27.6980 -27.6980 -27.6634 -27.6634 -10.6361 -10.6361 -10.5470 -10.5470 -9.6249 -9.6249 -9.4579 -9.4579 -9.4006 -9.4006 -9.2561 -9.2561 0.4664 0.4664 1.4671 1.4671 3.3805 3.3805 4.0584 4.0584 5.5095 5.5095 6.2617 6.2617 6.5695 6.5695 7.4551 7.4551 8.1391 8.1391 8.9077 8.9077 9.0592 9.0592 9.7692 9.7692 k = 0.5677 0.0932 0.3147 ( 4122 PWs) bands (ev): -27.6972 -27.6972 -27.6642 -27.6642 -10.6345 -10.6345 -10.5493 -10.5493 -9.6250 -9.6250 -9.4565 -9.4565 -9.4017 -9.4017 -9.2560 -9.2560 0.4899 0.4899 1.4582 1.4582 3.3328 3.3328 4.0526 4.0526 5.5258 5.5258 6.3153 6.3153 6.6135 6.6135 7.3755 7.3755 8.1324 8.1324 8.8798 8.8798 9.1086 9.1086 9.7916 9.7916 k = 0.5729 0.0782 0.3232 ( 4116 PWs) bands (ev): -27.6963 -27.6963 -27.6651 -27.6651 -10.6329 -10.6329 -10.5517 -10.5517 -9.6250 -9.6250 -9.4556 -9.4556 -9.4024 -9.4024 -9.2559 -9.2559 0.5151 0.5151 1.4462 1.4462 3.2915 3.2915 4.0468 4.0468 5.5264 5.5264 6.3830 6.3830 6.6600 6.6600 7.2955 7.2955 8.1255 8.1255 8.8373 8.8373 9.1782 9.1782 9.8130 9.8130 k = 0.5781 0.0631 0.3317 ( 4114 PWs) bands (ev): -27.6954 -27.6954 -27.6660 -27.6660 -10.6311 -10.6311 -10.5542 -10.5542 -9.6250 -9.6250 -9.4552 -9.4552 -9.4026 -9.4026 -9.2559 -9.2559 0.5419 0.5419 1.4309 1.4309 3.2568 3.2568 4.0411 4.0411 5.5151 5.5151 6.4598 6.4598 6.7090 6.7090 7.2166 7.2166 8.1183 8.1183 8.7938 8.7938 9.2537 9.2537 9.8329 9.8329 k = 0.5833 0.0481 0.3402 ( 4108 PWs) bands (ev): -27.6945 -27.6945 -27.6669 -27.6669 -10.6292 -10.6292 -10.5568 -10.5568 -9.6248 -9.6248 -9.4553 -9.4553 -9.4023 -9.4023 -9.2559 -9.2559 0.5702 0.5702 1.4122 1.4122 3.2289 3.2289 4.0357 4.0357 5.4955 5.4955 6.5397 6.5397 6.7600 6.7600 7.1413 7.1413 8.1110 8.1110 8.7530 8.7530 9.3309 9.3309 9.8505 9.8505 k = 0.5885 0.0331 0.3487 ( 4116 PWs) bands (ev): -27.6935 -27.6935 -27.6679 -27.6679 -10.6273 -10.6273 -10.5594 -10.5594 -9.6245 -9.6245 -9.4562 -9.4562 -9.4013 -9.4013 -9.2560 -9.2560 0.5999 0.5999 1.3900 1.3900 3.2079 3.2079 4.0306 4.0306 5.4706 5.4706 6.6144 6.6144 6.8129 6.8129 7.0749 7.0749 8.1038 8.1038 8.7162 8.7162 9.4069 9.4069 9.8649 9.8649 k = 0.5938 0.0180 0.3572 ( 4119 PWs) bands (ev): -27.6925 -27.6925 -27.6689 -27.6689 -10.6253 -10.6253 -10.5621 -10.5621 -9.6242 -9.6242 -9.4576 -9.4576 -9.3998 -9.3998 -9.2563 -9.2563 0.6307 0.6307 1.3645 1.3645 3.1938 3.1938 4.0259 4.0259 5.4427 5.4427 6.6694 6.6694 6.8671 6.8671 7.0296 7.0296 8.0968 8.0968 8.6845 8.6845 9.4785 9.4785 9.8732 9.8732 k = 0.5990 0.0030 0.3657 ( 4119 PWs) bands (ev): -27.6915 -27.6915 -27.6699 -27.6699 -10.6232 -10.6232 -10.5647 -10.5647 -9.6237 -9.6237 -9.4596 -9.4596 -9.3977 -9.3977 -9.2566 -9.2566 0.6622 0.6622 1.3360 1.3360 3.1864 3.1864 4.0216 4.0216 5.4132 5.4132 6.6831 6.6831 6.9221 6.9221 7.0251 7.0251 8.0903 8.0903 8.6588 8.6588 9.5419 9.5419 9.8793 9.8793 k = 0.6042-0.0120 0.3742 ( 4119 PWs) bands (ev): -27.6905 -27.6905 -27.6709 -27.6709 -10.6212 -10.6212 -10.5673 -10.5673 -9.6231 -9.6231 -9.4621 -9.4621 -9.3951 -9.3951 -9.2570 -9.2570 0.6941 0.6941 1.3051 1.3051 3.1854 3.1854 4.0179 4.0179 5.3835 5.3835 6.6506 6.6506 6.9770 6.9770 7.0647 7.0647 8.0848 8.0848 8.6399 8.6399 9.5921 9.5921 9.8882 9.8882 k = 0.6094-0.0271 0.3827 ( 4121 PWs) bands (ev): -27.6895 -27.6895 -27.6718 -27.6718 -10.6192 -10.6192 -10.5698 -10.5698 -9.6224 -9.6224 -9.4651 -9.4651 -9.3923 -9.3923 -9.2575 -9.2575 0.7256 0.7256 1.2728 1.2728 3.1905 3.1905 4.0148 4.0148 5.3544 5.3544 6.5911 6.5911 7.0313 7.0313 7.1274 7.1274 8.0807 8.0807 8.6292 8.6292 9.6257 9.6257 9.8900 9.8900 k = 0.6146-0.0421 0.3912 ( 4120 PWs) bands (ev): -27.6886 -27.6886 -27.6728 -27.6728 -10.6173 -10.6173 -10.5721 -10.5721 -9.6215 -9.6215 -9.4683 -9.4683 -9.3891 -9.3891 -9.2581 -9.2581 0.7555 0.7555 1.2406 1.2406 3.2013 3.2013 4.0123 4.0123 5.3264 5.3264 6.5202 6.5202 7.0840 7.0840 7.1959 7.1959 8.0787 8.0787 8.6279 8.6279 9.6436 9.6436 9.8850 9.8850 k = 0.6198-0.0571 0.3997 ( 4123 PWs) bands (ev): -27.6878 -27.6878 -27.6736 -27.6736 -10.6156 -10.6156 -10.5741 -10.5741 -9.6206 -9.6206 -9.4718 -9.4718 -9.3857 -9.3857 -9.2588 -9.2588 0.7819 0.7819 1.2106 1.2106 3.2173 3.2173 4.0106 4.0106 5.3000 5.3000 6.4450 6.4450 7.1339 7.1339 7.2614 7.2614 8.0796 8.0796 8.6372 8.6372 9.6501 9.6501 9.8734 9.8734 k = 0.6250-0.0722 0.4082 ( 4103 PWs) bands (ev): -27.6872 -27.6872 -27.6742 -27.6742 -10.6143 -10.6143 -10.5756 -10.5756 -9.6195 -9.6195 -9.4756 -9.4756 -9.3821 -9.3821 -9.2596 -9.2596 0.8018 0.8018 1.1863 1.1863 3.2380 3.2380 4.0096 4.0096 5.2755 5.2755 6.3688 6.3688 7.1797 7.1797 7.3196 7.3196 8.0845 8.0845 8.6580 8.6580 9.6491 9.6491 9.8534 9.8534 k = 0.6250-0.0722 0.4082 ( 4103 PWs) bands (ev): -27.6872 -27.6872 -27.6742 -27.6742 -10.6143 -10.6143 -10.5756 -10.5756 -9.6195 -9.6195 -9.4756 -9.4756 -9.3821 -9.3821 -9.2596 -9.2596 0.8018 0.8018 1.1863 1.1863 3.2380 3.2380 4.0096 4.0096 5.2755 5.2755 6.3688 6.3688 7.1797 7.1797 7.3196 7.3196 8.0845 8.0845 8.6580 8.6580 9.6491 9.6491 9.8534 9.8534 k = 0.6161-0.0670 0.4228 ( 4120 PWs) bands (ev): -27.6872 -27.6872 -27.6742 -27.6742 -10.6143 -10.6143 -10.5757 -10.5757 -9.6196 -9.6196 -9.4753 -9.4753 -9.3824 -9.3824 -9.2595 -9.2595 0.8029 0.8029 1.1856 1.1856 3.2391 3.2391 4.0023 4.0023 5.2860 5.2860 6.3693 6.3693 7.1740 7.1740 7.3124 7.3124 8.0897 8.0897 8.6631 8.6631 9.6477 9.6477 9.8515 9.8515 k = 0.6071-0.0619 0.4374 ( 4122 PWs) bands (ev): -27.6871 -27.6871 -27.6743 -27.6743 -10.6141 -10.6141 -10.5759 -10.5759 -9.6198 -9.6198 -9.4746 -9.4746 -9.3830 -9.3830 -9.2594 -9.2594 0.8061 0.8061 1.1835 1.1835 3.2426 3.2426 3.9813 3.9813 5.3168 5.3168 6.3708 6.3708 7.1570 7.1570 7.2912 7.2912 8.1047 8.1047 8.6778 8.6778 9.6439 9.6439 9.8467 9.8467 k = 0.5982-0.0567 0.4520 ( 4124 PWs) bands (ev): -27.6869 -27.6869 -27.6745 -27.6745 -10.6138 -10.6138 -10.5762 -10.5762 -9.6201 -9.6201 -9.4734 -9.4734 -9.3841 -9.3841 -9.2591 -9.2591 0.8114 0.8114 1.1799 1.1799 3.2484 3.2484 3.9486 3.9486 5.3657 5.3657 6.3732 6.3732 7.1299 7.1299 7.2578 7.2578 8.1280 8.1280 8.7002 8.7002 9.6383 9.6383 9.8406 9.8406 k = 0.5893-0.0515 0.4666 ( 4122 PWs) bands (ev): -27.6867 -27.6867 -27.6747 -27.6747 -10.6135 -10.6135 -10.5767 -10.5767 -9.6205 -9.6205 -9.4718 -9.4718 -9.3856 -9.3856 -9.2588 -9.2588 0.8188 0.8188 1.1748 1.1748 3.2564 3.2564 3.9070 3.9070 5.4302 5.4302 6.3765 6.3765 7.0940 7.0940 7.2139 7.2139 8.1582 8.1582 8.7276 8.7276 9.6325 9.6325 9.8349 9.8349 k = 0.5804-0.0464 0.4811 ( 4121 PWs) bands (ev): -27.6863 -27.6863 -27.6750 -27.6750 -10.6130 -10.6130 -10.5772 -10.5772 -9.6210 -9.6210 -9.4698 -9.4698 -9.3875 -9.3875 -9.2584 -9.2584 0.8284 0.8284 1.1680 1.1680 3.2667 3.2667 3.8593 3.8593 5.5073 5.5073 6.3807 6.3807 7.0510 7.0510 7.1617 7.1617 8.1934 8.1934 8.7562 8.7562 9.6287 9.6287 9.8306 9.8306 k = 0.5714-0.0412 0.4957 ( 4126 PWs) bands (ev): -27.6860 -27.6860 -27.6754 -27.6754 -10.6124 -10.6124 -10.5779 -10.5779 -9.6216 -9.6216 -9.4674 -9.4674 -9.3897 -9.3897 -9.2579 -9.2579 0.8401 0.8401 1.1594 1.1594 3.2792 3.2792 3.8080 3.8080 5.5947 5.5947 6.3857 6.3857 7.0025 7.0025 7.1029 7.1029 8.2326 8.2326 8.7819 8.7819 9.6297 9.6297 9.8281 9.8281 k = 0.5625-0.0361 0.5103 ( 4128 PWs) bands (ev): -27.6855 -27.6855 -27.6759 -27.6759 -10.6118 -10.6118 -10.5787 -10.5787 -9.6222 -9.6222 -9.4647 -9.4647 -9.3922 -9.3922 -9.2574 -9.2574 0.8539 0.8539 1.1490 1.1490 3.2938 3.2938 3.7552 3.7552 5.6902 5.6902 6.3914 6.3914 6.9500 6.9500 7.0391 7.0391 8.2746 8.2746 8.8005 8.8005 9.6388 9.6388 9.8276 9.8276 k = 0.5536-0.0309 0.5249 ( 4120 PWs) bands (ev): -27.6850 -27.6850 -27.6764 -27.6764 -10.6111 -10.6111 -10.5795 -10.5795 -9.6228 -9.6228 -9.4619 -9.4619 -9.3948 -9.3948 -9.2569 -9.2569 0.8698 0.8698 1.1365 1.1365 3.3105 3.3105 3.7027 3.7027 5.7922 5.7922 6.3976 6.3976 6.8950 6.8950 6.9713 6.9713 8.3190 8.3190 8.8083 8.8083 9.6584 9.6584 9.8290 9.8290 k = 0.5446-0.0258 0.5395 ( 4126 PWs) bands (ev): -27.6844 -27.6844 -27.6770 -27.6770 -10.6103 -10.6103 -10.5804 -10.5804 -9.6234 -9.6234 -9.4589 -9.4589 -9.3976 -9.3976 -9.2565 -9.2565 0.8878 0.8878 1.1217 1.1217 3.3291 3.3291 3.6518 3.6518 5.8991 5.8991 6.4040 6.4040 6.8388 6.8388 6.9008 6.9008 8.3653 8.3653 8.8035 8.8035 9.6889 9.6889 9.8321 9.8321 k = 0.5357-0.0206 0.5541 ( 4132 PWs) bands (ev): -27.6838 -27.6838 -27.6776 -27.6776 -10.6096 -10.6096 -10.5813 -10.5813 -9.6239 -9.6239 -9.4560 -9.4560 -9.4004 -9.4004 -9.2561 -9.2561 0.9078 0.9078 1.1047 1.1047 3.3496 3.3496 3.6036 3.6036 6.0095 6.0095 6.4101 6.4101 6.7828 6.7828 6.8286 6.8286 8.4132 8.4132 8.7859 8.7859 9.7278 9.7278 9.8364 9.8364 k = 0.5268-0.0155 0.5686 ( 4124 PWs) bands (ev): -27.6831 -27.6831 -27.6783 -27.6783 -10.6089 -10.6089 -10.5821 -10.5821 -9.6243 -9.6243 -9.4532 -9.4532 -9.4030 -9.4030 -9.2557 -9.2557 0.9299 0.9299 1.0851 1.0851 3.3719 3.3719 3.5590 3.5590 6.1220 6.1220 6.4149 6.4149 6.7284 6.7284 6.7561 6.7561 8.4627 8.4627 8.7568 8.7568 9.7702 9.7702 9.8414 9.8414 k = 0.5179-0.0103 0.5832 ( 4138 PWs) bands (ev): -27.6824 -27.6824 -27.6790 -27.6790 -10.6083 -10.6083 -10.5827 -10.5827 -9.6247 -9.6247 -9.4509 -9.4509 -9.4052 -9.4052 -9.2555 -9.2555 0.9540 0.9540 1.0629 1.0629 3.3955 3.3955 3.5189 3.5189 6.2336 6.2336 6.4168 6.4168 6.6770 6.6770 6.6870 6.6870 8.5137 8.5137 8.7182 8.7182 9.8086 9.8086 9.8462 9.8462 k = 0.5089-0.0052 0.5978 ( 4136 PWs) bands (ev): -27.6816 -27.6816 -27.6798 -27.6798 -10.6079 -10.6079 -10.5832 -10.5832 -9.6249 -9.6249 -9.4493 -9.4493 -9.4068 -9.4068 -9.2553 -9.2553 0.9798 0.9798 1.0383 1.0383 3.4197 3.4197 3.4846 3.4846 6.3364 6.3364 6.4127 6.4127 6.6231 6.6231 6.6379 6.6379 8.5660 8.5660 8.6722 8.6722 9.8360 9.8360 9.8493 9.8493 k = 0.5000-0.0000 0.6124 ( 4128 PWs) bands (ev): -27.6807 -27.6807 -27.6807 -27.6807 -10.6077 -10.6077 -10.5834 -10.5834 -9.6249 -9.6249 -9.4487 -9.4487 -9.4074 -9.4074 -9.2552 -9.2552 1.0013 1.0013 1.0173 1.0173 3.4361 3.4361 3.4648 3.4648 6.3968 6.3968 6.4003 6.4003 6.6006 6.6006 6.6111 6.6111 8.6150 8.6150 8.6250 8.6250 9.8478 9.8478 9.8487 9.8487 k = 0.5000-0.0000 0.6124 ( 4128 PWs) bands (ev): -27.6807 -27.6807 -27.6807 -27.6807 -10.6077 -10.6077 -10.5834 -10.5834 -9.6249 -9.6249 -9.4487 -9.4487 -9.4074 -9.4074 -9.2552 -9.2552 1.0013 1.0013 1.0173 1.0173 3.4361 3.4361 3.4648 3.4648 6.3968 6.3968 6.4003 6.4003 6.6006 6.6006 6.6111 6.6111 8.6150 8.6150 8.6250 8.6250 9.8478 9.8478 9.8487 9.8487 k = 0.5000 0.0107 0.5973 ( 4136 PWs) bands (ev): -27.6820 -27.6820 -27.6794 -27.6794 -10.6081 -10.6081 -10.5829 -10.5829 -9.6250 -9.6250 -9.4487 -9.4487 -9.4074 -9.4074 -9.2552 -9.2552 0.9655 0.9655 1.0531 1.0531 3.4079 3.4079 3.4950 3.4950 6.3629 6.3629 6.4176 6.4176 6.5835 6.5835 6.6470 6.6470 8.5395 8.5395 8.6991 8.6991 9.8341 9.8341 9.8430 9.8430 k = 0.5000 0.0214 0.5821 ( 4138 PWs) bands (ev): -27.6833 -27.6833 -27.6781 -27.6781 -10.6092 -10.6092 -10.5817 -10.5817 -9.6250 -9.6250 -9.4485 -9.4485 -9.4076 -9.4076 -9.2552 -9.2552 0.9232 0.9232 1.0955 1.0955 3.3717 3.3717 3.5374 3.5374 6.3224 6.3224 6.4064 6.4064 6.5930 6.5930 6.6955 6.6955 8.4585 8.4585 8.7760 8.7760 9.8075 9.8075 9.8095 9.8095 k = 0.5000 0.0321 0.5670 ( 4126 PWs) bands (ev): -27.6846 -27.6846 -27.6768 -27.6768 -10.6109 -10.6109 -10.5798 -10.5798 -9.6251 -9.6251 -9.4483 -9.4483 -9.4079 -9.4079 -9.2552 -9.2552 0.8811 0.8811 1.1375 1.1375 3.3378 3.3378 3.5814 3.5814 6.2817 6.2817 6.3720 6.3720 6.6256 6.6256 6.7482 6.7482 8.3777 8.3777 8.8505 8.8505 9.7435 9.7435 9.7770 9.7770 k = 0.5000 0.0428 0.5519 ( 4136 PWs) bands (ev): -27.6858 -27.6858 -27.6756 -27.6756 -10.6128 -10.6128 -10.5776 -10.5776 -9.6251 -9.6251 -9.4480 -9.4480 -9.4082 -9.4082 -9.2552 -9.2552 0.8398 0.8398 1.1787 1.1787 3.3077 3.3077 3.6260 3.6260 6.2431 6.2431 6.3277 6.3277 6.6663 6.6663 6.8032 6.8032 8.2984 8.2984 8.9222 8.9222 9.6635 9.6635 9.7396 9.7396 k = 0.5000 0.0535 0.5368 ( 4122 PWs) bands (ev): -27.6871 -27.6871 -27.6743 -27.6743 -10.6150 -10.6150 -10.5750 -10.5750 -9.6252 -9.6252 -9.4478 -9.4478 -9.4086 -9.4086 -9.2551 -9.2551 0.7994 0.7994 1.2184 1.2184 3.2819 3.2819 3.6704 3.6704 6.2075 6.2075 6.2793 6.2793 6.7074 6.7074 6.8600 6.8600 8.2225 8.2225 8.9903 8.9903 9.5799 9.5799 9.6976 9.6976 k = 0.5000 0.0642 0.5217 ( 4124 PWs) bands (ev): -27.6883 -27.6883 -27.6731 -27.6731 -10.6173 -10.6173 -10.5723 -10.5723 -9.6253 -9.6253 -9.4476 -9.4476 -9.4089 -9.4089 -9.2551 -9.2551 0.7601 0.7601 1.2564 1.2564 3.2612 3.2612 3.7141 3.7141 6.1756 6.1756 6.2287 6.2287 6.7447 6.7447 6.9183 6.9183 8.1521 8.1521 9.0542 9.0542 9.4992 9.4992 9.6519 9.6519 k = 0.5000 0.0748 0.5065 ( 4112 PWs) bands (ev): -27.6895 -27.6895 -27.6719 -27.6719 -10.6196 -10.6196 -10.5695 -10.5695 -9.6254 -9.6254 -9.4475 -9.4475 -9.4091 -9.4091 -9.2551 -9.2551 0.7220 0.7220 1.2922 1.2922 3.2462 3.2462 3.7566 3.7566 6.1476 6.1476 6.1770 6.1770 6.7749 6.7749 6.9779 6.9779 8.0900 8.0900 9.1127 9.1127 9.4243 9.4243 9.6034 9.6034 k = 0.5000 0.0855 0.4914 ( 4114 PWs) bands (ev): -27.6907 -27.6907 -27.6707 -27.6707 -10.6218 -10.6218 -10.5666 -10.5666 -9.6255 -9.6255 -9.4476 -9.4476 -9.4091 -9.4091 -9.2551 -9.2551 0.6853 0.6853 1.3254 1.3254 3.2374 3.2374 3.7975 3.7975 6.1166 6.1166 6.1313 6.1313 6.7949 6.7949 7.0387 7.0387 8.0390 8.0390 9.1636 9.1636 9.3568 9.3568 9.5541 9.5541 k = 0.5000 0.0962 0.4763 ( 4110 PWs) bands (ev): -27.6918 -27.6918 -27.6696 -27.6696 -10.6241 -10.6241 -10.5637 -10.5637 -9.6256 -9.6256 -9.4480 -9.4480 -9.4089 -9.4089 -9.2552 -9.2552 0.6501 0.6501 1.3556 1.3556 3.2355 3.2355 3.8362 3.8362 6.0640 6.0640 6.1104 6.1104 6.8024 6.8024 7.1005 7.1005 8.0018 8.0018 9.2028 9.2028 9.2978 9.2978 9.5081 9.5081 k = 0.5000 0.1069 0.4612 ( 4114 PWs) bands (ev): -27.6929 -27.6929 -27.6685 -27.6685 -10.6262 -10.6262 -10.5608 -10.5608 -9.6256 -9.6256 -9.4487 -9.4487 -9.4084 -9.4084 -9.2552 -9.2552 0.6164 0.6164 1.3825 1.3825 3.2407 3.2407 3.8726 3.8726 6.0060 6.0060 6.0975 6.0975 6.7960 6.7960 7.1635 7.1635 7.9797 7.9797 9.2223 9.2223 9.2481 9.2481 9.4733 9.4733 k = 0.5000 0.1176 0.4460 ( 4114 PWs) bands (ev): -27.6940 -27.6940 -27.6674 -27.6674 -10.6283 -10.6283 -10.5580 -10.5580 -9.6256 -9.6256 -9.4497 -9.4497 -9.4076 -9.4076 -9.2553 -9.2553 0.5844 0.5844 1.4060 1.4060 3.2533 3.2533 3.9063 3.9063 5.9449 5.9449 6.0902 6.0902 6.7760 6.7760 7.2273 7.2273 7.9728 7.9728 9.2045 9.2045 9.2163 9.2163 9.4596 9.4596 k = 0.5000 0.1283 0.4309 ( 4118 PWs) bands (ev): -27.6950 -27.6950 -27.6664 -27.6664 -10.6303 -10.6303 -10.5553 -10.5553 -9.6255 -9.6255 -9.4510 -9.4510 -9.4066 -9.4066 -9.2554 -9.2554 0.5541 0.5541 1.4259 1.4259 3.2737 3.2737 3.9370 3.9370 5.8802 5.8802 6.0880 6.0880 6.7443 6.7443 7.2921 7.2921 7.9793 7.9793 9.1714 9.1714 9.1816 9.1816 9.4668 9.4668 k = 0.5000 0.1390 0.4158 ( 4110 PWs) bands (ev): -27.6960 -27.6960 -27.6654 -27.6654 -10.6322 -10.6322 -10.5527 -10.5527 -9.6254 -9.6254 -9.4526 -9.4526 -9.4053 -9.4053 -9.2555 -9.2555 0.5255 0.5255 1.4423 1.4423 3.3016 3.3016 3.9647 3.9647 5.8115 5.8115 6.0908 6.0908 6.7039 6.7039 7.3576 7.3576 7.9961 7.9961 9.1219 9.1219 9.1565 9.1565 9.4848 9.4848 k = 0.5000 0.1497 0.4007 ( 4108 PWs) bands (ev): -27.6969 -27.6969 -27.6645 -27.6645 -10.6339 -10.6339 -10.5501 -10.5501 -9.6253 -9.6253 -9.4543 -9.4543 -9.4038 -9.4038 -9.2557 -9.2557 0.4988 0.4988 1.4553 1.4553 3.3372 3.3372 3.9893 3.9893 5.7385 5.7385 6.0982 6.0982 6.6583 6.6583 7.4237 7.4237 8.0196 8.0196 9.0595 9.0595 9.1467 9.1467 9.5055 9.5055 k = 0.5000 0.1604 0.3856 ( 4106 PWs) bands (ev): -27.6977 -27.6977 -27.6636 -27.6636 -10.6356 -10.6356 -10.5477 -10.5477 -9.6251 -9.6251 -9.4563 -9.4563 -9.4021 -9.4021 -9.2559 -9.2559 0.4739 0.4739 1.4651 1.4651 3.3799 3.3799 4.0109 4.0109 5.6608 5.6608 6.1096 6.1096 6.6104 6.6104 7.4903 7.4903 8.0464 8.0464 8.9928 8.9928 9.1486 9.1486 9.5252 9.5252 k = 0.5000 0.1711 0.3704 ( 4100 PWs) bands (ev): -27.6986 -27.6986 -27.6628 -27.6628 -10.6371 -10.6371 -10.5454 -10.5454 -9.6249 -9.6249 -9.4584 -9.4584 -9.4003 -9.4003 -9.2562 -9.2562 0.4509 0.4509 1.4722 1.4722 3.4296 3.4296 4.0295 4.0295 5.5785 5.5785 6.1246 6.1246 6.5630 6.5630 7.5572 7.5572 8.0734 8.0734 8.9245 8.9245 9.1621 9.1621 9.5425 9.5425 k = 0.5000 0.1818 0.3553 ( 4110 PWs) bands (ev): -27.6993 -27.6993 -27.6621 -27.6621 -10.6385 -10.6385 -10.5433 -10.5433 -9.6247 -9.6247 -9.4605 -9.4605 -9.3985 -9.3985 -9.2564 -9.2564 0.4298 0.4298 1.4768 1.4768 3.4856 3.4856 4.0454 4.0454 5.4919 5.4919 6.1425 6.1425 6.5178 6.5178 7.6241 7.6241 8.0985 8.0985 8.8560 8.8560 9.1869 9.1869 9.5571 9.5571 k = 0.5000 0.1925 0.3402 ( 4112 PWs) bands (ev): -27.7000 -27.7000 -27.6614 -27.6614 -10.6398 -10.6398 -10.5414 -10.5414 -9.6244 -9.6244 -9.4626 -9.4626 -9.3967 -9.3967 -9.2567 -9.2567 0.4107 0.4107 1.4794 1.4794 3.5473 3.5473 4.0587 4.0587 5.4015 5.4015 6.1624 6.1624 6.4762 6.4762 7.6907 7.6907 8.1203 8.1203 8.7884 8.7884 9.2219 9.2219 9.5689 9.5689 k = 0.5000 0.2031 0.3251 ( 4112 PWs) bands (ev): -27.7006 -27.7006 -27.6608 -27.6608 -10.6409 -10.6409 -10.5396 -10.5396 -9.6241 -9.6241 -9.4646 -9.4646 -9.3950 -9.3950 -9.2570 -9.2570 0.3935 0.3935 1.4804 1.4804 3.6139 3.6139 4.0698 4.0698 5.3082 5.3082 6.1836 6.1836 6.4389 6.4389 7.7567 7.7567 8.1382 8.1382 8.7222 8.7222 9.2656 9.2656 9.5783 9.5783 k = 0.5000 0.2138 0.3100 ( 4108 PWs) bands (ev): -27.7011 -27.7011 -27.6603 -27.6603 -10.6419 -10.6419 -10.5380 -10.5380 -9.6238 -9.6238 -9.4665 -9.4665 -9.3933 -9.3933 -9.2572 -9.2572 0.3783 0.3783 1.4803 1.4803 3.6847 3.6847 4.0787 4.0787 5.2131 5.2131 6.2052 6.2052 6.4062 6.4062 7.8219 7.8219 8.1522 8.1522 8.6579 8.6579 9.3159 9.3159 9.5856 9.5856 k = 0.5000 0.2245 0.2948 ( 4110 PWs) bands (ev): -27.7016 -27.7016 -27.6598 -27.6598 -10.6428 -10.6428 -10.5366 -10.5366 -9.6235 -9.6235 -9.4683 -9.4683 -9.3918 -9.3918 -9.2575 -9.2575 0.3651 0.3651 1.4794 1.4794 3.7585 3.7585 4.0859 4.0859 5.1174 5.1174 6.2260 6.2260 6.3785 6.3785 7.8857 7.8857 8.1628 8.1628 8.5960 8.5960 9.3699 9.3699 9.5911 9.5911 k = 0.5000 0.2352 0.2797 ( 4104 PWs) bands (ev): -27.7020 -27.7020 -27.6594 -27.6594 -10.6435 -10.6435 -10.5354 -10.5354 -9.6232 -9.6232 -9.4699 -9.4699 -9.3904 -9.3904 -9.2577 -9.2577 0.3539 0.3539 1.4780 1.4780 3.8339 3.8339 4.0915 4.0915 5.0230 5.0230 6.2451 6.2451 6.3557 6.3557 7.9477 7.9477 8.1705 8.1705 8.5366 8.5366 9.4244 9.4244 9.5950 9.5950 k = 0.5000 0.2459 0.2646 ( 4106 PWs) bands (ev): -27.7024 -27.7024 -27.6590 -27.6590 -10.6441 -10.6441 -10.5344 -10.5344 -9.6230 -9.6230 -9.4712 -9.4712 -9.3893 -9.3893 -9.2579 -9.2579 0.3448 0.3448 1.4765 1.4765 3.9088 3.9088 4.0958 4.0958 4.9322 4.9322 6.2613 6.2613 6.3382 6.3382 8.0073 8.0073 8.1759 8.1759 8.4799 8.4799 9.4758 9.4758 9.5976 9.5976 k = 0.5000 0.2566 0.2495 ( 4110 PWs) bands (ev): -27.7026 -27.7026 -27.6588 -27.6588 -10.6446 -10.6446 -10.5336 -10.5336 -9.6228 -9.6228 -9.4723 -9.4723 -9.3884 -9.3884 -9.2581 -9.2581 0.3376 0.3376 1.4750 1.4750 3.9798 3.9798 4.0990 4.0990 4.8485 4.8485 6.2732 6.2732 6.3264 6.3264 8.0638 8.0638 8.1800 8.1800 8.4262 8.4262 9.5194 9.5194 9.5996 9.5996 k = 0.5000 0.2673 0.2344 ( 4116 PWs) bands (ev): -27.7028 -27.7028 -27.6586 -27.6586 -10.6449 -10.6449 -10.5331 -10.5331 -9.6226 -9.6226 -9.4730 -9.4730 -9.3877 -9.3877 -9.2582 -9.2582 0.3325 0.3325 1.4739 1.4739 4.0415 4.0415 4.1014 4.1014 4.7774 4.7774 6.2796 6.2796 6.3206 6.3206 8.1149 8.1149 8.1837 8.1837 8.3762 8.3762 9.5497 9.5497 9.6026 9.6026 k = 0.5000 0.2780 0.2192 ( 4122 PWs) bands (ev): -27.7029 -27.7029 -27.6585 -27.6585 -10.6451 -10.6451 -10.5327 -10.5327 -9.6225 -9.6225 -9.4735 -9.4735 -9.3873 -9.3873 -9.2583 -9.2583 0.3295 0.3295 1.4731 1.4731 4.0848 4.0848 4.1037 4.1037 4.7275 4.7275 6.2815 6.2815 6.3193 6.3193 8.1534 8.1534 8.1906 8.1906 8.3338 8.3338 9.5631 9.5631 9.6084 9.6084 k = 0.5000 0.2887 0.2041 ( 4140 PWs) bands (ev): -27.7030 -27.7030 -27.6584 -27.6584 -10.6452 -10.6452 -10.5326 -10.5326 -9.6225 -9.6225 -9.4737 -9.4737 -9.3872 -9.3872 -9.2584 -9.2584 0.3284 0.3284 1.4728 1.4728 4.0975 4.0975 4.1078 4.1078 4.7092 4.7092 6.2817 6.2817 6.3194 6.3194 8.1656 8.1656 8.1994 8.1994 8.3138 8.3138 9.5657 9.5657 9.6116 9.6116 k = 0.5000 0.2887 0.2041 ( 4140 PWs) bands (ev): -27.7030 -27.7030 -27.6584 -27.6584 -10.6452 -10.6452 -10.5326 -10.5326 -9.6225 -9.6225 -9.4737 -9.4737 -9.3872 -9.3872 -9.2584 -9.2584 0.3284 0.3284 1.4728 1.4728 4.0975 4.0975 4.1078 4.1078 4.7092 4.7092 6.2817 6.2817 6.3194 6.3194 8.1656 8.1656 8.1994 8.1994 8.3138 8.3138 9.5657 9.5657 9.6116 9.6116 k = 0.4948 0.2857 0.2211 ( 4122 PWs) bands (ev): -27.7029 -27.7029 -27.6585 -27.6585 -10.6451 -10.6451 -10.5327 -10.5327 -9.6225 -9.6225 -9.4735 -9.4735 -9.3873 -9.3873 -9.2583 -9.2583 0.3294 0.3294 1.4731 1.4731 4.0855 4.0855 4.1038 4.1038 4.7266 4.7266 6.2816 6.2816 6.3193 6.3193 8.1541 8.1541 8.1909 8.1909 8.3329 8.3329 9.5632 9.5632 9.6086 9.6086 k = 0.4896 0.2827 0.2381 ( 4118 PWs) bands (ev): -27.7028 -27.7028 -27.6586 -27.6586 -10.6449 -10.6449 -10.5331 -10.5331 -9.6226 -9.6226 -9.4731 -9.4731 -9.3877 -9.3877 -9.2583 -9.2583 0.3323 0.3323 1.4738 1.4738 4.0443 4.0443 4.1015 4.1015 4.7742 4.7742 6.2798 6.2798 6.3204 6.3204 8.1173 8.1173 8.1840 8.1840 8.3738 8.3738 9.5502 9.5502 9.6043 9.6043 k = 0.4844 0.2797 0.2552 ( 4117 PWs) bands (ev): -27.7026 -27.7026 -27.6588 -27.6588 -10.6446 -10.6446 -10.5336 -10.5336 -9.6227 -9.6227 -9.4723 -9.4723 -9.3883 -9.3883 -9.2581 -9.2581 0.3372 0.3372 1.4749 1.4749 3.9849 3.9849 4.0994 4.0994 4.8424 4.8424 6.2740 6.2740 6.3256 6.3256 8.0676 8.0676 8.1806 8.1806 8.4221 8.4221 9.5192 9.5192 9.6069 9.6069 k = 0.4792 0.2766 0.2722 ( 4107 PWs) bands (ev): -27.7024 -27.7024 -27.6590 -27.6590 -10.6442 -10.6442 -10.5343 -10.5343 -9.6229 -9.6229 -9.4713 -9.4713 -9.3892 -9.3892 -9.2580 -9.2580 0.3439 0.3439 1.4763 1.4763 3.9160 3.9160 4.0968 4.0968 4.9229 4.9229 6.2634 6.2634 6.3362 6.3362 8.0123 8.0123 8.1777 8.1777 8.4741 8.4741 9.4734 9.4734 9.6157 9.6157 k = 0.4740 0.2736 0.2892 ( 4108 PWs) bands (ev): -27.7021 -27.7021 -27.6593 -27.6593 -10.6436 -10.6436 -10.5353 -10.5353 -9.6232 -9.6232 -9.4700 -9.4700 -9.3903 -9.3903 -9.2578 -9.2578 0.3526 0.3526 1.4778 1.4778 3.8428 3.8428 4.0935 4.0935 5.0101 5.0101 6.2492 6.2492 6.3519 6.3519 7.9530 7.9530 8.1745 8.1745 8.5289 8.5289 9.4180 9.4180 9.6283 9.6284 k = 0.4688 0.2706 0.3062 ( 4112 PWs) bands (ev): -27.7017 -27.7017 -27.6597 -27.6597 -10.6429 -10.6429 -10.5364 -10.5364 -9.6234 -9.6234 -9.4686 -9.4686 -9.3916 -9.3916 -9.2575 -9.2575 0.3632 0.3632 1.4792 1.4792 3.7686 3.7686 4.0897 4.0897 5.1001 5.1001 6.2334 6.2334 6.3721 6.3721 7.8904 7.8904 8.1709 8.1709 8.5863 8.5863 9.3567 9.3567 9.6438 9.6438 k = 0.4635 0.2676 0.3232 ( 4112 PWs) bands (ev): -27.7012 -27.7012 -27.6602 -27.6602 -10.6421 -10.6421 -10.5377 -10.5377 -9.6237 -9.6237 -9.4669 -9.4669 -9.3930 -9.3930 -9.2573 -9.2573 0.3758 0.3758 1.4801 1.4801 3.6953 3.6953 4.0853 4.0853 5.1897 5.1897 6.2182 6.2182 6.3962 6.3962 7.8247 7.8247 8.1667 8.1667 8.6462 8.6462 9.2923 9.2923 9.6614 9.6614 k = 0.4583 0.2646 0.3402 ( 4109 PWs) bands (ev): -27.7007 -27.7007 -27.6607 -27.6607 -10.6411 -10.6411 -10.5392 -10.5392 -9.6240 -9.6240 -9.4651 -9.4651 -9.3945 -9.3945 -9.2570 -9.2570 0.3902 0.3902 1.4804 1.4804 3.6243 3.6243 4.0805 4.0805 5.2758 5.2758 6.2061 6.2061 6.4241 6.4241 7.7559 7.7559 8.1621 8.1621 8.7083 8.7083 9.2273 9.2273 9.6809 9.6809 k = 0.4531 0.2616 0.3572 ( 4107 PWs) bands (ev): -27.7001 -27.7001 -27.6613 -27.6613 -10.6400 -10.6400 -10.5409 -10.5409 -9.6243 -9.6243 -9.4632 -9.4632 -9.3961 -9.3961 -9.2568 -9.2568 0.4065 0.4065 1.4797 1.4797 3.5565 3.5565 4.0754 4.0754 5.3547 5.3547 6.2006 6.2006 6.4556 6.4556 7.6843 7.6843 8.1570 8.1570 8.7720 8.7720 9.1641 9.1641 9.7018 9.7018 k = 0.4479 0.2586 0.3742 ( 4113 PWs) bands (ev): -27.6995 -27.6995 -27.6619 -27.6619 -10.6388 -10.6388 -10.5428 -10.5428 -9.6245 -9.6245 -9.4613 -9.4613 -9.3977 -9.3977 -9.2565 -9.2565 0.4246 0.4246 1.4775 1.4775 3.4929 3.4929 4.0699 4.0699 5.4225 5.4225 6.2056 6.2056 6.4904 6.4904 7.6100 7.6100 8.1514 8.1514 8.8351 8.8351 9.1060 9.1060 9.7238 9.7238 k = 0.4427 0.2556 0.3912 ( 4121 PWs) bands (ev): -27.6988 -27.6988 -27.6626 -27.6626 -10.6375 -10.6375 -10.5448 -10.5448 -9.6248 -9.6248 -9.4595 -9.4595 -9.3993 -9.3993 -9.2563 -9.2563 0.4446 0.4446 1.4734 1.4734 3.4340 3.4340 4.0642 4.0642 5.4750 5.4750 6.2251 6.2251 6.5285 6.5285 7.5335 7.5335 8.1454 8.1454 8.8894 8.8894 9.0618 9.0618 9.7464 9.7464 k = 0.4375 0.2526 0.4082 ( 4127 PWs) bands (ev): -27.6980 -27.6980 -27.6634 -27.6634 -10.6361 -10.6361 -10.5470 -10.5470 -9.6249 -9.6249 -9.4579 -9.4579 -9.4007 -9.4007 -9.2561 -9.2561 0.4664 0.4664 1.4671 1.4671 3.3805 3.3805 4.0584 4.0584 5.5095 5.5095 6.2617 6.2617 6.5696 6.5696 7.4551 7.4551 8.1391 8.1391 8.9077 8.9077 9.0592 9.0592 9.7692 9.7692 k = 0.4323 0.2496 0.4253 ( 4122 PWs) bands (ev): -27.6972 -27.6972 -27.6642 -27.6642 -10.6345 -10.6345 -10.5493 -10.5493 -9.6250 -9.6250 -9.4565 -9.4565 -9.4017 -9.4017 -9.2560 -9.2560 0.4899 0.4899 1.4582 1.4582 3.3329 3.3329 4.0525 4.0525 5.5258 5.5258 6.3154 6.3154 6.6135 6.6135 7.3755 7.3755 8.1324 8.1324 8.8798 8.8798 9.1086 9.1086 9.7916 9.7916 k = 0.4271 0.2466 0.4423 ( 4116 PWs) bands (ev): -27.6963 -27.6963 -27.6651 -27.6651 -10.6329 -10.6329 -10.5517 -10.5517 -9.6250 -9.6250 -9.4556 -9.4556 -9.4024 -9.4024 -9.2559 -9.2559 0.5151 0.5151 1.4462 1.4462 3.2915 3.2915 4.0468 4.0468 5.5264 5.5264 6.3830 6.3830 6.6601 6.6601 7.2956 7.2956 8.1255 8.1255 8.8373 8.8373 9.1782 9.1782 9.8130 9.8130 k = 0.4219 0.2436 0.4593 ( 4114 PWs) bands (ev): -27.6954 -27.6954 -27.6660 -27.6660 -10.6311 -10.6311 -10.5542 -10.5542 -9.6250 -9.6250 -9.4552 -9.4552 -9.4027 -9.4027 -9.2559 -9.2559 0.5419 0.5419 1.4309 1.4309 3.2568 3.2568 4.0411 4.0411 5.5151 5.5151 6.4598 6.4598 6.7090 6.7090 7.2166 7.2166 8.1183 8.1183 8.7938 8.7938 9.2537 9.2537 9.8328 9.8328 k = 0.4167 0.2406 0.4763 ( 4108 PWs) bands (ev): -27.6945 -27.6945 -27.6669 -27.6669 -10.6292 -10.6292 -10.5568 -10.5568 -9.6248 -9.6248 -9.4553 -9.4553 -9.4023 -9.4023 -9.2559 -9.2559 0.5702 0.5702 1.4122 1.4122 3.2289 3.2289 4.0357 4.0357 5.4955 5.4955 6.5397 6.5397 6.7601 6.7601 7.1413 7.1413 8.1110 8.1110 8.7530 8.7530 9.3309 9.3309 9.8505 9.8505 k = 0.4115 0.2376 0.4933 ( 4116 PWs) bands (ev): -27.6935 -27.6935 -27.6679 -27.6679 -10.6273 -10.6273 -10.5594 -10.5594 -9.6245 -9.6245 -9.4562 -9.4562 -9.4013 -9.4013 -9.2560 -9.2560 0.5999 0.5999 1.3900 1.3900 3.2079 3.2079 4.0306 4.0306 5.4706 5.4706 6.6144 6.6144 6.8129 6.8129 7.0749 7.0749 8.1038 8.1038 8.7162 8.7162 9.4069 9.4069 9.8649 9.8649 k = 0.4062 0.2345 0.5103 ( 4119 PWs) bands (ev): -27.6925 -27.6925 -27.6689 -27.6689 -10.6253 -10.6253 -10.5621 -10.5621 -9.6242 -9.6242 -9.4576 -9.4576 -9.3998 -9.3998 -9.2563 -9.2563 0.6306 0.6306 1.3645 1.3645 3.1938 3.1938 4.0259 4.0259 5.4426 5.4426 6.6694 6.6694 6.8671 6.8671 7.0297 7.0297 8.0968 8.0968 8.6845 8.6845 9.4785 9.4785 9.8732 9.8732 k = 0.4010 0.2315 0.5273 ( 4119 PWs) bands (ev): -27.6915 -27.6915 -27.6699 -27.6699 -10.6232 -10.6232 -10.5647 -10.5647 -9.6237 -9.6237 -9.4596 -9.4596 -9.3977 -9.3977 -9.2566 -9.2566 0.6622 0.6622 1.3360 1.3360 3.1864 3.1864 4.0216 4.0216 5.4132 5.4132 6.6831 6.6831 6.9221 6.9221 7.0251 7.0251 8.0903 8.0903 8.6587 8.6587 9.5419 9.5419 9.8793 9.8793 k = 0.3958 0.2285 0.5443 ( 4119 PWs) bands (ev): -27.6905 -27.6905 -27.6709 -27.6709 -10.6212 -10.6212 -10.5673 -10.5673 -9.6231 -9.6231 -9.4621 -9.4621 -9.3951 -9.3951 -9.2570 -9.2570 0.6941 0.6941 1.3051 1.3051 3.1854 3.1854 4.0179 4.0179 5.3835 5.3835 6.6506 6.6506 6.9771 6.9771 7.0647 7.0647 8.0847 8.0847 8.6399 8.6399 9.5921 9.5921 9.8882 9.8882 k = 0.3906 0.2255 0.5613 ( 4121 PWs) bands (ev): -27.6895 -27.6895 -27.6718 -27.6718 -10.6192 -10.6192 -10.5698 -10.5698 -9.6224 -9.6224 -9.4651 -9.4651 -9.3923 -9.3923 -9.2575 -9.2575 0.7256 0.7256 1.2728 1.2728 3.1906 3.1906 4.0148 4.0148 5.3543 5.3543 6.5911 6.5911 7.0313 7.0313 7.1274 7.1274 8.0806 8.0806 8.6292 8.6292 9.6257 9.6257 9.8900 9.8900 k = 0.3854 0.2225 0.5784 ( 4120 PWs) bands (ev): -27.6886 -27.6886 -27.6728 -27.6728 -10.6173 -10.6173 -10.5721 -10.5721 -9.6215 -9.6215 -9.4683 -9.4683 -9.3891 -9.3891 -9.2581 -9.2581 0.7555 0.7555 1.2406 1.2406 3.2013 3.2013 4.0123 4.0123 5.3263 5.3263 6.5202 6.5202 7.0840 7.0840 7.1959 7.1959 8.0787 8.0787 8.6279 8.6279 9.6436 9.6436 9.8850 9.8850 k = 0.3802 0.2195 0.5954 ( 4123 PWs) bands (ev): -27.6878 -27.6878 -27.6736 -27.6736 -10.6156 -10.6156 -10.5741 -10.5741 -9.6206 -9.6206 -9.4718 -9.4718 -9.3857 -9.3857 -9.2588 -9.2588 0.7819 0.7819 1.2107 1.2107 3.2173 3.2173 4.0106 4.0106 5.2999 5.2999 6.4451 6.4451 7.1339 7.1339 7.2614 7.2614 8.0796 8.0796 8.6372 8.6372 9.6501 9.6501 9.8734 9.8734 k = 0.3750 0.2165 0.6124 ( 4103 PWs) bands (ev): -27.6872 -27.6872 -27.6742 -27.6742 -10.6143 -10.6143 -10.5756 -10.5756 -9.6195 -9.6195 -9.4756 -9.4756 -9.3821 -9.3821 -9.2596 -9.2596 0.8018 0.8018 1.1864 1.1864 3.2380 3.2380 4.0096 4.0096 5.2754 5.2754 6.3689 6.3689 7.1797 7.1797 7.3196 7.3196 8.0845 8.0845 8.6580 8.6580 9.6491 9.6491 9.8534 9.8534 k = 0.6250-0.0722 0.4082 ( 4103 PWs) bands (ev): -27.6872 -27.6872 -27.6742 -27.6742 -10.6143 -10.6143 -10.5756 -10.5756 -9.6195 -9.6195 -9.4756 -9.4756 -9.3821 -9.3821 -9.2596 -9.2596 0.8018 0.8018 1.1863 1.1863 3.2380 3.2380 4.0096 4.0096 5.2755 5.2755 6.3688 6.3688 7.1797 7.1797 7.3196 7.3196 8.0845 8.0845 8.6580 8.6580 9.6491 9.6491 9.8534 9.8534 k = 0.6161-0.0876 0.4082 ( 4121 PWs) bands (ev): -27.6864 -27.6864 -27.6750 -27.6750 -10.6124 -10.6124 -10.5778 -10.5778 -9.6174 -9.6174 -9.4822 -9.4822 -9.3759 -9.3759 -9.2612 -9.2612 0.8266 0.8266 1.1531 1.1531 3.2804 3.2804 4.0089 4.0089 5.2359 5.2359 6.2383 6.2383 7.2549 7.2549 7.4132 7.4132 8.0964 8.0964 8.7009 8.7009 9.6423 9.6423 9.8117 9.8117 k = 0.6071-0.1031 0.4082 ( 4121 PWs) bands (ev): -27.6856 -27.6856 -27.6758 -27.6758 -10.6106 -10.6106 -10.5798 -10.5798 -9.6150 -9.6150 -9.4888 -9.4888 -9.3697 -9.3697 -9.2630 -9.2630 0.8483 0.8483 1.1223 1.1223 3.3289 3.3289 4.0088 4.0088 5.1983 5.1983 6.1081 6.1081 7.3318 7.3318 7.5097 7.5097 8.1071 8.1071 8.7377 8.7377 9.6350 9.6350 9.7724 9.7724 k = 0.5982-0.1186 0.4082 ( 4119 PWs) bands (ev): -27.6848 -27.6848 -27.6766 -27.6766 -10.6089 -10.6089 -10.5816 -10.5816 -9.6123 -9.6123 -9.4955 -9.4955 -9.3636 -9.3636 -9.2651 -9.2651 0.8671 0.8671 1.0939 1.0939 3.3832 3.3832 4.0090 4.0090 5.1628 5.1628 5.9790 5.9790 7.4103 7.4103 7.6092 7.6092 8.1168 8.1168 8.7686 8.7686 9.6265 9.6265 9.7355 9.7355 k = 0.5893-0.1340 0.4082 ( 4123 PWs) bands (ev): -27.6841 -27.6841 -27.6773 -27.6773 -10.6073 -10.6073 -10.5834 -10.5834 -9.6094 -9.6094 -9.5022 -9.5022 -9.3575 -9.3575 -9.2674 -9.2674 0.8832 0.8832 1.0680 1.0680 3.4426 3.4426 4.0095 4.0095 5.1297 5.1297 5.8517 5.8517 7.4904 7.4904 7.7116 7.7116 8.1256 8.1256 8.7939 8.7939 9.6166 9.6166 9.7013 9.7013 k = 0.5804-0.1495 0.4082 ( 4127 PWs) bands (ev): -27.6835 -27.6835 -27.6779 -27.6779 -10.6058 -10.6058 -10.5850 -10.5850 -9.6061 -9.6061 -9.5089 -9.5089 -9.3515 -9.3515 -9.2700 -9.2700 0.8969 0.8969 1.0445 1.0445 3.5066 3.5066 4.0102 4.0102 5.0992 5.0992 5.7267 5.7267 7.5717 7.5717 7.8167 7.8167 8.1335 8.1335 8.8141 8.8141 9.6050 9.6050 9.6528 9.6528 k = 0.5714-0.1650 0.4082 ( 4130 PWs) bands (ev): -27.6829 -27.6829 -27.6785 -27.6785 -10.6044 -10.6044 -10.5864 -10.5864 -9.6026 -9.6026 -9.5156 -9.5156 -9.3456 -9.3456 -9.2728 -9.2728 0.9083 0.9083 1.0236 1.0236 3.5742 3.5742 4.0111 4.0111 5.0715 5.0715 5.6049 5.6049 7.6539 7.6539 7.9245 7.9245 8.1406 8.1406 8.8302 8.8302 9.5314 9.5314 9.5945 9.5945 k = 0.5625-0.1804 0.4082 ( 4120 PWs) bands (ev): -27.6824 -27.6824 -27.6790 -27.6790 -10.6030 -10.6030 -10.5878 -10.5878 -9.5988 -9.5988 -9.5222 -9.5222 -9.3398 -9.3398 -9.2758 -9.2758 0.9178 0.9178 1.0050 1.0050 3.6446 3.6446 4.0120 4.0120 5.0468 5.0468 5.4871 5.4871 7.7367 7.7367 8.0349 8.0349 8.1468 8.1468 8.8427 8.8427 9.4154 9.4154 9.5820 9.5820 k = 0.5536-0.1959 0.4082 ( 4120 PWs) bands (ev): -27.6819 -27.6819 -27.6794 -27.6794 -10.6018 -10.6018 -10.5891 -10.5891 -9.5947 -9.5947 -9.5287 -9.5287 -9.3341 -9.3341 -9.2790 -9.2790 0.9254 0.9254 0.9890 0.9890 3.7163 3.7163 4.0130 4.0130 5.0251 5.0251 5.3746 5.3746 7.8191 7.8191 8.1473 8.1473 8.1528 8.1528 8.8523 8.8523 9.3038 9.3038 9.5700 9.5700 k = 0.5446-0.2114 0.4082 ( 4120 PWs) bands (ev): -27.6816 -27.6816 -27.6798 -27.6798 -10.6006 -10.6006 -10.5903 -10.5903 -9.5904 -9.5904 -9.5351 -9.5351 -9.3285 -9.3285 -9.2825 -9.2825 0.9316 0.9316 0.9754 0.9754 3.7877 3.7877 4.0139 4.0139 5.0066 5.0066 5.2690 5.2690 7.9002 7.9002 8.1567 8.1567 8.2633 8.2633 8.8596 8.8596 9.1979 9.1979 9.5203 9.5203 k = 0.5357-0.2268 0.4082 ( 4124 PWs) bands (ev): -27.6813 -27.6813 -27.6801 -27.6801 -10.5995 -10.5995 -10.5914 -10.5914 -9.5858 -9.5858 -9.5414 -9.5414 -9.3231 -9.3231 -9.2862 -9.2862 0.9363 0.9363 0.9643 0.9643 3.8561 3.8561 4.0148 4.0148 4.9913 4.9913 5.1727 5.1727 7.9781 7.9781 8.1605 8.1605 8.3811 8.3811 8.8650 8.8650 9.0998 9.0998 9.3910 9.3910 k = 0.5268-0.2423 0.4082 ( 4124 PWs) bands (ev): -27.6810 -27.6810 -27.6804 -27.6804 -10.5984 -10.5984 -10.5925 -10.5925 -9.5810 -9.5810 -9.5476 -9.5476 -9.3179 -9.3179 -9.2901 -9.2901 0.9398 0.9398 0.9556 0.9556 3.9183 3.9183 4.0154 4.0154 4.9794 4.9794 5.0891 5.0891 8.0497 8.0497 8.1634 8.1634 8.5012 8.5012 8.8689 8.8689 9.0124 9.0124 9.2608 9.2608 k = 0.5179-0.2577 0.4082 ( 4116 PWs) bands (ev): -27.6808 -27.6808 -27.6806 -27.6806 -10.5974 -10.5974 -10.5935 -10.5935 -9.5759 -9.5759 -9.5536 -9.5536 -9.3128 -9.3128 -9.2943 -9.2943 0.9423 0.9423 0.9495 0.9495 3.9693 3.9693 4.0160 4.0160 4.9708 4.9708 5.0227 5.0227 8.1100 8.1100 8.1656 8.1656 8.6234 8.6234 8.8715 8.8715 8.9407 8.9407 9.1308 9.1309 k = 0.5089-0.2732 0.4082 ( 4108 PWs) bands (ev): -27.6807 -27.6807 -27.6807 -27.6807 -10.5964 -10.5964 -10.5945 -10.5945 -9.5706 -9.5706 -9.5595 -9.5595 -9.3079 -9.3079 -9.2986 -9.2986 0.9437 0.9437 0.9457 0.9457 4.0036 4.0036 4.0163 4.0163 4.9657 4.9657 4.9793 4.9793 8.1519 8.1519 8.1668 8.1668 8.7475 8.7475 8.8730 8.8730 8.8920 8.8920 9.0020 9.0020 k = 0.5000-0.2887 0.4082 ( 4088 PWs) bands (ev): -27.6807 -27.6807 -27.6807 -27.6807 -10.5954 -10.5954 -10.5954 -10.5954 -9.5652 -9.5652 -9.5651 -9.5651 -9.3031 -9.3031 -9.3031 -9.3031 0.9443 0.9443 0.9444 0.9444 4.0161 4.0161 4.0161 4.0161 4.9640 4.9640 4.9640 4.9640 8.1672 8.1672 8.1672 8.1672 8.8676 8.8676 8.8676 8.8676 8.8803 8.8803 8.8803 8.8803 Writing output data file SrAl2.save init_run : 0.24s CPU 0.41s WALL ( 1 calls) electrons : 134.64s CPU 136.66s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 134.64s CPU 136.65s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.08s CPU 0.11s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 258 calls) cegterg : 122.32s CPU 123.95s WALL ( 511 calls) Called by sum_band: Called by *egterg: h_psi : 76.29s CPU 77.51s WALL ( 8794 calls) s_psi : 6.15s CPU 6.06s WALL ( 8794 calls) g_psi : 0.16s CPU 0.18s WALL ( 8025 calls) cdiaghg : 38.54s CPU 39.08s WALL ( 8283 calls) cegterg:over : 3.33s CPU 3.51s WALL ( 8025 calls) cegterg:upda : 3.35s CPU 3.48s WALL ( 8025 calls) cegterg:last : 1.78s CPU 1.71s WALL ( 1242 calls) cdiaghg:chol : 2.24s CPU 2.22s WALL ( 8283 calls) cdiaghg:inve : 1.16s CPU 1.12s WALL ( 8283 calls) cdiaghg:para : 2.29s CPU 2.27s WALL ( 16566 calls) Called by h_psi: h_psi:vloc : 63.52s CPU 64.70s WALL ( 8794 calls) h_psi:vnl : 12.61s CPU 12.66s WALL ( 8794 calls) add_vuspsi : 6.91s CPU 6.99s WALL ( 8794 calls) General routines calbec : 5.68s CPU 5.65s WALL ( 8794 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 59.39s CPU 60.53s WALL ( 597336 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.09s CPU 0.13s WALL ( 516 calls) Parallel routines fft_scatter : 17.94s CPU 18.70s WALL ( 597359 calls) PWSCF : 2m24.96s CPU 2m34.42s WALL This run was terminated on: 18:33:15 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=