Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:26: 4 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: ./BaAl2.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized 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 49 39 11 1381 958 143 Max 50 40 12 1386 974 147 Sum 1789 1405 397 49805 34717 5209 bravais-lattice index = 14 lattice parameter (alat) = 11.5879 a.u. unit-cell volume = 1100.2575 (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 = 38.0000 Ry charge density cutoff = 193.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.587856 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Al 3.00 26.98150 Al( 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= 248 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040323 k( 2) = ( 0.0135135 -0.0078020 0.0110337), wk = 0.0040323 k( 3) = ( 0.0270270 -0.0156041 0.0220675), wk = 0.0040323 k( 4) = ( 0.0405405 -0.0234061 0.0331012), wk = 0.0040323 k( 5) = ( 0.0540540 -0.0312081 0.0441349), wk = 0.0040323 k( 6) = ( 0.0675676 -0.0390102 0.0551687), wk = 0.0040323 k( 7) = ( 0.0810811 -0.0468122 0.0662024), wk = 0.0040323 k( 8) = ( 0.0945946 -0.0546142 0.0772362), wk = 0.0040323 k( 9) = ( 0.1081081 -0.0624162 0.0882699), wk = 0.0040323 k( 10) = ( 0.1216216 -0.0702183 0.0993036), wk = 0.0040323 k( 11) = ( 0.1351351 -0.0780203 0.1103374), wk = 0.0040323 k( 12) = ( 0.1486486 -0.0858223 0.1213711), wk = 0.0040323 k( 13) = ( 0.1621622 -0.0936244 0.1324048), wk = 0.0040323 k( 14) = ( 0.1756757 -0.1014264 0.1434386), wk = 0.0040323 k( 15) = ( 0.1891892 -0.1092284 0.1544723), wk = 0.0040323 k( 16) = ( 0.2027027 -0.1170305 0.1655061), wk = 0.0040323 k( 17) = ( 0.2162162 -0.1248325 0.1765398), wk = 0.0040323 k( 18) = ( 0.2297297 -0.1326345 0.1875735), wk = 0.0040323 k( 19) = ( 0.2432432 -0.1404366 0.1986073), wk = 0.0040323 k( 20) = ( 0.2567568 -0.1482386 0.2096410), wk = 0.0040323 k( 21) = ( 0.2702703 -0.1560406 0.2206748), wk = 0.0040323 k( 22) = ( 0.2837838 -0.1638426 0.2317085), wk = 0.0040323 k( 23) = ( 0.2972973 -0.1716447 0.2427422), wk = 0.0040323 k( 24) = ( 0.3108108 -0.1794467 0.2537760), wk = 0.0040323 k( 25) = ( 0.3243243 -0.1872487 0.2648097), wk = 0.0040323 k( 26) = ( 0.3378378 -0.1950508 0.2758434), wk = 0.0040323 k( 27) = ( 0.3513514 -0.2028528 0.2868772), wk = 0.0040323 k( 28) = ( 0.3648649 -0.2106548 0.2979109), wk = 0.0040323 k( 29) = ( 0.3783784 -0.2184569 0.3089447), wk = 0.0040323 k( 30) = ( 0.3918919 -0.2262589 0.3199784), wk = 0.0040323 k( 31) = ( 0.4054054 -0.2340609 0.3310121), wk = 0.0040323 k( 32) = ( 0.4189189 -0.2418630 0.3420459), wk = 0.0040323 k( 33) = ( 0.4324324 -0.2496650 0.3530796), wk = 0.0040323 k( 34) = ( 0.4459459 -0.2574670 0.3641133), wk = 0.0040323 k( 35) = ( 0.4594595 -0.2652690 0.3751471), wk = 0.0040323 k( 36) = ( 0.4729730 -0.2730711 0.3861808), wk = 0.0040323 k( 37) = ( 0.4864865 -0.2808731 0.3972146), wk = 0.0040323 k( 38) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0040323 k( 39) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0040323 k( 40) = ( 0.5000000 -0.2734817 0.4189917), wk = 0.0040323 k( 41) = ( 0.5000000 -0.2582883 0.4297350), wk = 0.0040323 k( 42) = ( 0.5000000 -0.2430949 0.4404784), wk = 0.0040323 k( 43) = ( 0.5000000 -0.2279014 0.4512218), wk = 0.0040323 k( 44) = ( 0.5000000 -0.2127080 0.4619652), wk = 0.0040323 k( 45) = ( 0.5000000 -0.1975146 0.4727085), wk = 0.0040323 k( 46) = ( 0.5000000 -0.1823211 0.4834519), wk = 0.0040323 k( 47) = ( 0.5000000 -0.1671277 0.4941953), wk = 0.0040323 k( 48) = ( 0.5000000 -0.1519343 0.5049387), wk = 0.0040323 k( 49) = ( 0.5000000 -0.1367409 0.5156821), wk = 0.0040323 k( 50) = ( 0.5000000 -0.1215474 0.5264254), wk = 0.0040323 k( 51) = ( 0.5000000 -0.1063540 0.5371688), wk = 0.0040323 k( 52) = ( 0.5000000 -0.0911606 0.5479122), wk = 0.0040323 k( 53) = ( 0.5000000 -0.0759671 0.5586556), wk = 0.0040323 k( 54) = ( 0.5000000 -0.0607737 0.5693989), wk = 0.0040323 k( 55) = ( 0.5000000 -0.0455803 0.5801423), wk = 0.0040323 k( 56) = ( 0.5000000 -0.0303869 0.5908857), wk = 0.0040323 k( 57) = ( 0.5000000 -0.0151934 0.6016291), wk = 0.0040323 k( 58) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0040323 k( 59) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0040323 k( 60) = ( 0.4903846 0.0166543 0.6123724), wk = 0.0040323 k( 61) = ( 0.4807692 0.0333087 0.6123724), wk = 0.0040323 k( 62) = ( 0.4711538 0.0499630 0.6123724), wk = 0.0040323 k( 63) = ( 0.4615385 0.0666173 0.6123724), wk = 0.0040323 k( 64) = ( 0.4519231 0.0832717 0.6123724), wk = 0.0040323 k( 65) = ( 0.4423077 0.0999260 0.6123724), wk = 0.0040323 k( 66) = ( 0.4326923 0.1165803 0.6123724), wk = 0.0040323 k( 67) = ( 0.4230769 0.1332347 0.6123724), wk = 0.0040323 k( 68) = ( 0.4134615 0.1498890 0.6123724), wk = 0.0040323 k( 69) = ( 0.4038462 0.1665434 0.6123724), wk = 0.0040323 k( 70) = ( 0.3942308 0.1831977 0.6123724), wk = 0.0040323 k( 71) = ( 0.3846154 0.1998520 0.6123724), wk = 0.0040323 k( 72) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0040323 k( 73) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0040323 k( 74) = ( 0.3653846 0.2109549 0.5966706), wk = 0.0040323 k( 75) = ( 0.3557692 0.2054035 0.5809687), wk = 0.0040323 k( 76) = ( 0.3461538 0.1998520 0.5652669), wk = 0.0040323 k( 77) = ( 0.3365385 0.1943006 0.5495650), wk = 0.0040323 k( 78) = ( 0.3269231 0.1887491 0.5338631), wk = 0.0040323 k( 79) = ( 0.3173077 0.1831977 0.5181613), wk = 0.0040323 k( 80) = ( 0.3076923 0.1776462 0.5024594), wk = 0.0040323 k( 81) = ( 0.2980769 0.1720948 0.4867576), wk = 0.0040323 k( 82) = ( 0.2884615 0.1665433 0.4710557), wk = 0.0040323 k( 83) = ( 0.2788462 0.1609919 0.4553539), wk = 0.0040323 k( 84) = ( 0.2692308 0.1554405 0.4396520), wk = 0.0040323 k( 85) = ( 0.2596154 0.1498890 0.4239502), wk = 0.0040323 k( 86) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0040323 k( 87) = ( 0.2403846 0.1387861 0.3925464), wk = 0.0040323 k( 88) = ( 0.2307692 0.1332347 0.3768446), wk = 0.0040323 k( 89) = ( 0.2211539 0.1276832 0.3611427), wk = 0.0040323 k( 90) = ( 0.2115385 0.1221318 0.3454409), wk = 0.0040323 k( 91) = ( 0.2019231 0.1165803 0.3297390), wk = 0.0040323 k( 92) = ( 0.1923077 0.1110289 0.3140371), wk = 0.0040323 k( 93) = ( 0.1826923 0.1054775 0.2983353), wk = 0.0040323 k( 94) = ( 0.1730769 0.0999260 0.2826334), wk = 0.0040323 k( 95) = ( 0.1634615 0.0943746 0.2669316), wk = 0.0040323 k( 96) = ( 0.1538461 0.0888231 0.2512297), wk = 0.0040323 k( 97) = ( 0.1442308 0.0832717 0.2355279), wk = 0.0040323 k( 98) = ( 0.1346154 0.0777202 0.2198260), wk = 0.0040323 k( 99) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0040323 k( 100) = ( 0.1153846 0.0666173 0.1884223), wk = 0.0040323 k( 101) = ( 0.1057692 0.0610659 0.1727204), wk = 0.0040323 k( 102) = ( 0.0961538 0.0555145 0.1570186), wk = 0.0040323 k( 103) = ( 0.0865385 0.0499630 0.1413167), wk = 0.0040323 k( 104) = ( 0.0769231 0.0444116 0.1256149), wk = 0.0040323 k( 105) = ( 0.0673077 0.0388601 0.1099130), wk = 0.0040323 k( 106) = ( 0.0576923 0.0333087 0.0942111), wk = 0.0040323 k( 107) = ( 0.0480769 0.0277572 0.0785093), wk = 0.0040323 k( 108) = ( 0.0384615 0.0222058 0.0628074), wk = 0.0040323 k( 109) = ( 0.0288462 0.0166543 0.0471056), wk = 0.0040323 k( 110) = ( 0.0192308 0.0111029 0.0314037), wk = 0.0040323 k( 111) = ( 0.0096154 0.0055514 0.0157019), wk = 0.0040323 k( 112) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040323 k( 113) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040323 k( 114) = ( 0.0156250 0.0090211 0.0063789), wk = 0.0040323 k( 115) = ( 0.0312500 0.0180422 0.0127578), wk = 0.0040323 k( 116) = ( 0.0468750 0.0270633 0.0191366), wk = 0.0040323 k( 117) = ( 0.0625000 0.0360844 0.0255155), wk = 0.0040323 k( 118) = ( 0.0781250 0.0451055 0.0318944), wk = 0.0040323 k( 119) = ( 0.0937500 0.0541266 0.0382733), wk = 0.0040323 k( 120) = ( 0.1093750 0.0631477 0.0446522), wk = 0.0040323 k( 121) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0040323 k( 122) = ( 0.1406250 0.0811899 0.0574099), wk = 0.0040323 k( 123) = ( 0.1562500 0.0902110 0.0637888), wk = 0.0040323 k( 124) = ( 0.1718750 0.0992321 0.0701677), wk = 0.0040323 k( 125) = ( 0.1875000 0.1082532 0.0765466), wk = 0.0040323 k( 126) = ( 0.2031250 0.1172743 0.0829254), wk = 0.0040323 k( 127) = ( 0.2187500 0.1262954 0.0893043), wk = 0.0040323 k( 128) = ( 0.2343750 0.1353165 0.0956832), wk = 0.0040323 k( 129) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0040323 k( 130) = ( 0.2656250 0.1533587 0.1084410), wk = 0.0040323 k( 131) = ( 0.2812500 0.1623798 0.1148198), wk = 0.0040323 k( 132) = ( 0.2968750 0.1714009 0.1211987), wk = 0.0040323 k( 133) = ( 0.3125000 0.1804220 0.1275776), wk = 0.0040323 k( 134) = ( 0.3281250 0.1894431 0.1339565), wk = 0.0040323 k( 135) = ( 0.3437500 0.1984642 0.1403353), wk = 0.0040323 k( 136) = ( 0.3593750 0.2074853 0.1467142), wk = 0.0040323 k( 137) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0040323 k( 138) = ( 0.3906250 0.2255274 0.1594720), wk = 0.0040323 k( 139) = ( 0.4062500 0.2345485 0.1658509), wk = 0.0040323 k( 140) = ( 0.4218750 0.2435696 0.1722297), wk = 0.0040323 k( 141) = ( 0.4375000 0.2525907 0.1786086), wk = 0.0040323 k( 142) = ( 0.4531250 0.2616118 0.1849875), wk = 0.0040323 k( 143) = ( 0.4687500 0.2706329 0.1913664), wk = 0.0040323 k( 144) = ( 0.4843750 0.2796540 0.1977453), wk = 0.0040323 k( 145) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0040323 k( 146) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0040323 k( 147) = ( 0.5054348 0.2729863 0.2129991), wk = 0.0040323 k( 148) = ( 0.5108696 0.2572974 0.2218741), wk = 0.0040323 k( 149) = ( 0.5163043 0.2416085 0.2307490), wk = 0.0040323 k( 150) = ( 0.5217391 0.2259197 0.2396240), wk = 0.0040323 k( 151) = ( 0.5271739 0.2102308 0.2484990), wk = 0.0040323 k( 152) = ( 0.5326087 0.1945419 0.2573739), wk = 0.0040323 k( 153) = ( 0.5380435 0.1788531 0.2662489), wk = 0.0040323 k( 154) = ( 0.5434783 0.1631642 0.2751238), wk = 0.0040323 k( 155) = ( 0.5489130 0.1474753 0.2839988), wk = 0.0040323 k( 156) = ( 0.5543478 0.1317865 0.2928738), wk = 0.0040323 k( 157) = ( 0.5597826 0.1160976 0.3017487), wk = 0.0040323 k( 158) = ( 0.5652174 0.1004087 0.3106237), wk = 0.0040323 k( 159) = ( 0.5706522 0.0847199 0.3194987), wk = 0.0040323 k( 160) = ( 0.5760870 0.0690310 0.3283736), wk = 0.0040323 k( 161) = ( 0.5815217 0.0533421 0.3372486), wk = 0.0040323 k( 162) = ( 0.5869565 0.0376533 0.3461235), wk = 0.0040323 k( 163) = ( 0.5923913 0.0219644 0.3549985), wk = 0.0040323 k( 164) = ( 0.5978261 0.0062755 0.3638735), wk = 0.0040323 k( 165) = ( 0.6032609 -0.0094133 0.3727484), wk = 0.0040323 k( 166) = ( 0.6086957 -0.0251022 0.3816234), wk = 0.0040323 k( 167) = ( 0.6141304 -0.0407910 0.3904984), wk = 0.0040323 k( 168) = ( 0.6195652 -0.0564799 0.3993733), wk = 0.0040323 k( 169) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0040323 k( 170) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0040323 k( 171) = ( 0.6153846 -0.0666173 0.4239501), wk = 0.0040323 k( 172) = ( 0.6057692 -0.0610659 0.4396520), wk = 0.0040323 k( 173) = ( 0.5961538 -0.0555145 0.4553539), wk = 0.0040323 k( 174) = ( 0.5865385 -0.0499630 0.4710557), wk = 0.0040323 k( 175) = ( 0.5769231 -0.0444116 0.4867576), wk = 0.0040323 k( 176) = ( 0.5673077 -0.0388601 0.5024594), wk = 0.0040323 k( 177) = ( 0.5576923 -0.0333087 0.5181613), wk = 0.0040323 k( 178) = ( 0.5480769 -0.0277572 0.5338632), wk = 0.0040323 k( 179) = ( 0.5384615 -0.0222058 0.5495650), wk = 0.0040323 k( 180) = ( 0.5288462 -0.0166543 0.5652669), wk = 0.0040323 k( 181) = ( 0.5192308 -0.0111029 0.5809687), wk = 0.0040323 k( 182) = ( 0.5096154 -0.0055514 0.5966706), wk = 0.0040323 k( 183) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0040323 k( 184) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0040323 k( 185) = ( 0.5000000 0.0111029 0.5966706), wk = 0.0040323 k( 186) = ( 0.5000000 0.0222058 0.5809687), wk = 0.0040323 k( 187) = ( 0.5000000 0.0333087 0.5652669), wk = 0.0040323 k( 188) = ( 0.5000000 0.0444116 0.5495650), wk = 0.0040323 k( 189) = ( 0.5000000 0.0555144 0.5338632), wk = 0.0040323 k( 190) = ( 0.5000000 0.0666173 0.5181613), wk = 0.0040323 k( 191) = ( 0.5000000 0.0777202 0.5024594), wk = 0.0040323 k( 192) = ( 0.5000000 0.0888231 0.4867576), wk = 0.0040323 k( 193) = ( 0.5000000 0.0999260 0.4710557), wk = 0.0040323 k( 194) = ( 0.5000000 0.1110289 0.4553539), wk = 0.0040323 k( 195) = ( 0.5000000 0.1221318 0.4396520), wk = 0.0040323 k( 196) = ( 0.5000000 0.1332347 0.4239501), wk = 0.0040323 k( 197) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0040323 k( 198) = ( 0.5000000 0.1554405 0.3925464), wk = 0.0040323 k( 199) = ( 0.5000000 0.1665433 0.3768446), wk = 0.0040323 k( 200) = ( 0.5000000 0.1776462 0.3611427), wk = 0.0040323 k( 201) = ( 0.5000000 0.1887491 0.3454409), wk = 0.0040323 k( 202) = ( 0.5000000 0.1998520 0.3297390), wk = 0.0040323 k( 203) = ( 0.5000000 0.2109549 0.3140371), wk = 0.0040323 k( 204) = ( 0.5000000 0.2220578 0.2983353), wk = 0.0040323 k( 205) = ( 0.5000000 0.2331607 0.2826334), wk = 0.0040323 k( 206) = ( 0.5000000 0.2442636 0.2669316), wk = 0.0040323 k( 207) = ( 0.5000000 0.2553665 0.2512297), wk = 0.0040323 k( 208) = ( 0.5000000 0.2664694 0.2355279), wk = 0.0040323 k( 209) = ( 0.5000000 0.2775723 0.2198260), wk = 0.0040323 k( 210) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0040323 k( 211) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0040323 k( 212) = ( 0.4945652 0.2855374 0.2218741), wk = 0.0040323 k( 213) = ( 0.4891304 0.2823996 0.2396240), wk = 0.0040323 k( 214) = ( 0.4836956 0.2792618 0.2573739), wk = 0.0040323 k( 215) = ( 0.4782609 0.2761240 0.2751238), wk = 0.0040323 k( 216) = ( 0.4728261 0.2729863 0.2928738), wk = 0.0040323 k( 217) = ( 0.4673913 0.2698485 0.3106237), wk = 0.0040323 k( 218) = ( 0.4619565 0.2667107 0.3283736), wk = 0.0040323 k( 219) = ( 0.4565217 0.2635729 0.3461235), wk = 0.0040323 k( 220) = ( 0.4510870 0.2604352 0.3638735), wk = 0.0040323 k( 221) = ( 0.4456522 0.2572974 0.3816234), wk = 0.0040323 k( 222) = ( 0.4402174 0.2541596 0.3993733), wk = 0.0040323 k( 223) = ( 0.4347826 0.2510219 0.4171232), wk = 0.0040323 k( 224) = ( 0.4293478 0.2478841 0.4348732), wk = 0.0040323 k( 225) = ( 0.4239130 0.2447463 0.4526231), wk = 0.0040323 k( 226) = ( 0.4184783 0.2416085 0.4703730), wk = 0.0040323 k( 227) = ( 0.4130435 0.2384708 0.4881230), wk = 0.0040323 k( 228) = ( 0.4076087 0.2353330 0.5058729), wk = 0.0040323 k( 229) = ( 0.4021739 0.2321952 0.5236228), wk = 0.0040323 k( 230) = ( 0.3967391 0.2290574 0.5413727), wk = 0.0040323 k( 231) = ( 0.3913044 0.2259197 0.5591227), wk = 0.0040323 k( 232) = ( 0.3858696 0.2227819 0.5768726), wk = 0.0040323 k( 233) = ( 0.3804348 0.2196441 0.5946225), wk = 0.0040323 k( 234) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0040323 k( 235) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0040323 k( 236) = ( 0.6153846 -0.0888231 0.4082483), wk = 0.0040323 k( 237) = ( 0.6057692 -0.1054775 0.4082483), wk = 0.0040323 k( 238) = ( 0.5961538 -0.1221318 0.4082483), wk = 0.0040323 k( 239) = ( 0.5865385 -0.1387861 0.4082483), wk = 0.0040323 k( 240) = ( 0.5769231 -0.1554405 0.4082483), wk = 0.0040323 k( 241) = ( 0.5673077 -0.1720948 0.4082483), wk = 0.0040323 k( 242) = ( 0.5576923 -0.1887491 0.4082483), wk = 0.0040323 k( 243) = ( 0.5480769 -0.2054035 0.4082483), wk = 0.0040323 k( 244) = ( 0.5384615 -0.2220578 0.4082483), wk = 0.0040323 k( 245) = ( 0.5288462 -0.2387121 0.4082483), wk = 0.0040323 k( 246) = ( 0.5192308 -0.2553665 0.4082483), wk = 0.0040323 k( 247) = ( 0.5096154 -0.2720208 0.4082483), wk = 0.0040323 k( 248) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0040323 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040323 k( 2) = ( 0.0135135 0.0000000 0.0135135), wk = 0.0040323 k( 3) = ( 0.0270270 0.0000000 0.0270270), wk = 0.0040323 k( 4) = ( 0.0405405 -0.0000000 0.0405405), wk = 0.0040323 k( 5) = ( 0.0540540 0.0000000 0.0540540), wk = 0.0040323 k( 6) = ( 0.0675676 0.0000000 0.0675676), wk = 0.0040323 k( 7) = ( 0.0810811 -0.0000000 0.0810811), wk = 0.0040323 k( 8) = ( 0.0945946 0.0000000 0.0945946), wk = 0.0040323 k( 9) = ( 0.1081081 0.0000000 0.1081081), wk = 0.0040323 k( 10) = ( 0.1216216 0.0000000 0.1216216), wk = 0.0040323 k( 11) = ( 0.1351351 0.0000000 0.1351351), wk = 0.0040323 k( 12) = ( 0.1486486 0.0000000 0.1486486), wk = 0.0040323 k( 13) = ( 0.1621622 -0.0000000 0.1621622), wk = 0.0040323 k( 14) = ( 0.1756757 0.0000000 0.1756757), wk = 0.0040323 k( 15) = ( 0.1891892 0.0000000 0.1891892), wk = 0.0040323 k( 16) = ( 0.2027027 0.0000000 0.2027027), wk = 0.0040323 k( 17) = ( 0.2162162 0.0000000 0.2162162), wk = 0.0040323 k( 18) = ( 0.2297297 -0.0000000 0.2297297), wk = 0.0040323 k( 19) = ( 0.2432432 0.0000000 0.2432432), wk = 0.0040323 k( 20) = ( 0.2567568 0.0000000 0.2567568), wk = 0.0040323 k( 21) = ( 0.2702703 0.0000000 0.2702703), wk = 0.0040323 k( 22) = ( 0.2837838 0.0000000 0.2837838), wk = 0.0040323 k( 23) = ( 0.2972973 0.0000000 0.2972973), wk = 0.0040323 k( 24) = ( 0.3108108 0.0000000 0.3108108), wk = 0.0040323 k( 25) = ( 0.3243243 -0.0000000 0.3243243), wk = 0.0040323 k( 26) = ( 0.3378378 -0.0000000 0.3378378), wk = 0.0040323 k( 27) = ( 0.3513514 -0.0000000 0.3513513), wk = 0.0040323 k( 28) = ( 0.3648649 0.0000000 0.3648649), wk = 0.0040323 k( 29) = ( 0.3783784 0.0000000 0.3783784), wk = 0.0040323 k( 30) = ( 0.3918919 0.0000000 0.3918919), wk = 0.0040323 k( 31) = ( 0.4054054 0.0000000 0.4054054), wk = 0.0040323 k( 32) = ( 0.4189189 0.0000000 0.4189189), wk = 0.0040323 k( 33) = ( 0.4324324 0.0000000 0.4324324), wk = 0.0040323 k( 34) = ( 0.4459459 0.0000000 0.4459459), wk = 0.0040323 k( 35) = ( 0.4594595 -0.0000000 0.4594595), wk = 0.0040323 k( 36) = ( 0.4729730 0.0000000 0.4729730), wk = 0.0040323 k( 37) = ( 0.4864865 0.0000000 0.4864865), wk = 0.0040323 k( 38) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0040323 k( 39) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0040323 k( 40) = ( 0.5000000 0.0131579 0.5131579), wk = 0.0040323 k( 41) = ( 0.5000000 0.0263158 0.5263158), wk = 0.0040323 k( 42) = ( 0.5000000 0.0394737 0.5394737), wk = 0.0040323 k( 43) = ( 0.5000000 0.0526316 0.5526316), wk = 0.0040323 k( 44) = ( 0.5000000 0.0657895 0.5657895), wk = 0.0040323 k( 45) = ( 0.5000000 0.0789474 0.5789474), wk = 0.0040323 k( 46) = ( 0.5000000 0.0921053 0.5921053), wk = 0.0040323 k( 47) = ( 0.5000000 0.1052632 0.6052632), wk = 0.0040323 k( 48) = ( 0.5000000 0.1184210 0.6184210), wk = 0.0040323 k( 49) = ( 0.5000000 0.1315790 0.6315789), wk = 0.0040323 k( 50) = ( 0.5000000 0.1447368 0.6447368), wk = 0.0040323 k( 51) = ( 0.5000000 0.1578947 0.6578947), wk = 0.0040323 k( 52) = ( 0.5000000 0.1710526 0.6710526), wk = 0.0040323 k( 53) = ( 0.5000000 0.1842105 0.6842105), wk = 0.0040323 k( 54) = ( 0.5000000 0.1973684 0.6973684), wk = 0.0040323 k( 55) = ( 0.5000000 0.2105263 0.7105263), wk = 0.0040323 k( 56) = ( 0.5000000 0.2236842 0.7236842), wk = 0.0040323 k( 57) = ( 0.5000000 0.2368421 0.7368421), wk = 0.0040323 k( 58) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0040323 k( 59) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0040323 k( 60) = ( 0.4903846 0.2596154 0.7500000), wk = 0.0040323 k( 61) = ( 0.4807692 0.2692308 0.7500000), wk = 0.0040323 k( 62) = ( 0.4711538 0.2788462 0.7500000), wk = 0.0040323 k( 63) = ( 0.4615385 0.2884615 0.7500000), wk = 0.0040323 k( 64) = ( 0.4519231 0.2980769 0.7500000), wk = 0.0040323 k( 65) = ( 0.4423077 0.3076923 0.7500000), wk = 0.0040323 k( 66) = ( 0.4326923 0.3173077 0.7500000), wk = 0.0040323 k( 67) = ( 0.4230769 0.3269231 0.7500000), wk = 0.0040323 k( 68) = ( 0.4134615 0.3365385 0.7500000), wk = 0.0040323 k( 69) = ( 0.4038462 0.3461539 0.7500000), wk = 0.0040323 k( 70) = ( 0.3942308 0.3557692 0.7500000), wk = 0.0040323 k( 71) = ( 0.3846154 0.3653846 0.7500000), wk = 0.0040323 k( 72) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0040323 k( 73) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0040323 k( 74) = ( 0.3653846 0.3653846 0.7307692), wk = 0.0040323 k( 75) = ( 0.3557692 0.3557692 0.7115385), wk = 0.0040323 k( 76) = ( 0.3461538 0.3461538 0.6923077), wk = 0.0040323 k( 77) = ( 0.3365385 0.3365385 0.6730769), wk = 0.0040323 k( 78) = ( 0.3269231 0.3269231 0.6538461), wk = 0.0040323 k( 79) = ( 0.3173077 0.3173077 0.6346154), wk = 0.0040323 k( 80) = ( 0.3076923 0.3076923 0.6153846), wk = 0.0040323 k( 81) = ( 0.2980769 0.2980769 0.5961538), wk = 0.0040323 k( 82) = ( 0.2884615 0.2884615 0.5769231), wk = 0.0040323 k( 83) = ( 0.2788462 0.2788462 0.5576923), wk = 0.0040323 k( 84) = ( 0.2692308 0.2692308 0.5384615), wk = 0.0040323 k( 85) = ( 0.2596154 0.2596154 0.5192308), wk = 0.0040323 k( 86) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0040323 k( 87) = ( 0.2403846 0.2403846 0.4807692), wk = 0.0040323 k( 88) = ( 0.2307692 0.2307692 0.4615385), wk = 0.0040323 k( 89) = ( 0.2211539 0.2211539 0.4423077), wk = 0.0040323 k( 90) = ( 0.2115385 0.2115385 0.4230769), wk = 0.0040323 k( 91) = ( 0.2019231 0.2019231 0.4038462), wk = 0.0040323 k( 92) = ( 0.1923077 0.1923077 0.3846154), wk = 0.0040323 k( 93) = ( 0.1826923 0.1826923 0.3653846), wk = 0.0040323 k( 94) = ( 0.1730769 0.1730769 0.3461538), wk = 0.0040323 k( 95) = ( 0.1634615 0.1634615 0.3269231), wk = 0.0040323 k( 96) = ( 0.1538461 0.1538461 0.3076923), wk = 0.0040323 k( 97) = ( 0.1442308 0.1442308 0.2884615), wk = 0.0040323 k( 98) = ( 0.1346154 0.1346154 0.2692308), wk = 0.0040323 k( 99) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0040323 k( 100) = ( 0.1153846 0.1153846 0.2307692), wk = 0.0040323 k( 101) = ( 0.1057692 0.1057692 0.2115385), wk = 0.0040323 k( 102) = ( 0.0961538 0.0961538 0.1923077), wk = 0.0040323 k( 103) = ( 0.0865385 0.0865385 0.1730769), wk = 0.0040323 k( 104) = ( 0.0769231 0.0769231 0.1538461), wk = 0.0040323 k( 105) = ( 0.0673077 0.0673077 0.1346154), wk = 0.0040323 k( 106) = ( 0.0576923 0.0576923 0.1153846), wk = 0.0040323 k( 107) = ( 0.0480769 0.0480769 0.0961538), wk = 0.0040323 k( 108) = ( 0.0384615 0.0384615 0.0769231), wk = 0.0040323 k( 109) = ( 0.0288462 0.0288462 0.0576923), wk = 0.0040323 k( 110) = ( 0.0192308 0.0192308 0.0384615), wk = 0.0040323 k( 111) = ( 0.0096154 0.0096154 0.0192308), wk = 0.0040323 k( 112) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040323 k( 113) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040323 k( 114) = ( 0.0156250 0.0156250 0.0156250), wk = 0.0040323 k( 115) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0040323 k( 116) = ( 0.0468750 0.0468750 0.0468750), wk = 0.0040323 k( 117) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0040323 k( 118) = ( 0.0781250 0.0781250 0.0781250), wk = 0.0040323 k( 119) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0040323 k( 120) = ( 0.1093750 0.1093750 0.1093750), wk = 0.0040323 k( 121) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0040323 k( 122) = ( 0.1406250 0.1406250 0.1406250), wk = 0.0040323 k( 123) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0040323 k( 124) = ( 0.1718750 0.1718750 0.1718750), wk = 0.0040323 k( 125) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0040323 k( 126) = ( 0.2031250 0.2031250 0.2031250), wk = 0.0040323 k( 127) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0040323 k( 128) = ( 0.2343750 0.2343750 0.2343750), wk = 0.0040323 k( 129) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0040323 k( 130) = ( 0.2656250 0.2656250 0.2656250), wk = 0.0040323 k( 131) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0040323 k( 132) = ( 0.2968750 0.2968750 0.2968750), wk = 0.0040323 k( 133) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0040323 k( 134) = ( 0.3281250 0.3281250 0.3281250), wk = 0.0040323 k( 135) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0040323 k( 136) = ( 0.3593750 0.3593750 0.3593750), wk = 0.0040323 k( 137) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0040323 k( 138) = ( 0.3906250 0.3906250 0.3906250), wk = 0.0040323 k( 139) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0040323 k( 140) = ( 0.4218750 0.4218750 0.4218750), wk = 0.0040323 k( 141) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0040323 k( 142) = ( 0.4531250 0.4531250 0.4531250), wk = 0.0040323 k( 143) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0040323 k( 144) = ( 0.4843750 0.4843750 0.4843750), wk = 0.0040323 k( 145) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0040323 k( 146) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0040323 k( 147) = ( 0.5054348 0.4891304 0.5054348), wk = 0.0040323 k( 148) = ( 0.5108696 0.4782609 0.5108696), wk = 0.0040323 k( 149) = ( 0.5163043 0.4673913 0.5163043), wk = 0.0040323 k( 150) = ( 0.5217391 0.4565217 0.5217391), wk = 0.0040323 k( 151) = ( 0.5271739 0.4456522 0.5271739), wk = 0.0040323 k( 152) = ( 0.5326087 0.4347826 0.5326087), wk = 0.0040323 k( 153) = ( 0.5380435 0.4239130 0.5380435), wk = 0.0040323 k( 154) = ( 0.5434783 0.4130435 0.5434783), wk = 0.0040323 k( 155) = ( 0.5489130 0.4021739 0.5489130), wk = 0.0040323 k( 156) = ( 0.5543478 0.3913044 0.5543478), wk = 0.0040323 k( 157) = ( 0.5597826 0.3804348 0.5597826), wk = 0.0040323 k( 158) = ( 0.5652174 0.3695652 0.5652174), wk = 0.0040323 k( 159) = ( 0.5706522 0.3586957 0.5706522), wk = 0.0040323 k( 160) = ( 0.5760870 0.3478261 0.5760870), wk = 0.0040323 k( 161) = ( 0.5815217 0.3369565 0.5815217), wk = 0.0040323 k( 162) = ( 0.5869565 0.3260870 0.5869565), wk = 0.0040323 k( 163) = ( 0.5923913 0.3152174 0.5923913), wk = 0.0040323 k( 164) = ( 0.5978261 0.3043478 0.5978261), wk = 0.0040323 k( 165) = ( 0.6032609 0.2934783 0.6032609), wk = 0.0040323 k( 166) = ( 0.6086957 0.2826087 0.6086957), wk = 0.0040323 k( 167) = ( 0.6141304 0.2717391 0.6141304), wk = 0.0040323 k( 168) = ( 0.6195652 0.2608696 0.6195652), wk = 0.0040323 k( 169) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0040323 k( 170) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0040323 k( 171) = ( 0.6153846 0.2500000 0.6346154), wk = 0.0040323 k( 172) = ( 0.6057692 0.2500000 0.6442308), wk = 0.0040323 k( 173) = ( 0.5961538 0.2500000 0.6538462), wk = 0.0040323 k( 174) = ( 0.5865385 0.2500000 0.6634615), wk = 0.0040323 k( 175) = ( 0.5769231 0.2500000 0.6730769), wk = 0.0040323 k( 176) = ( 0.5673077 0.2500000 0.6826923), wk = 0.0040323 k( 177) = ( 0.5576923 0.2500000 0.6923077), wk = 0.0040323 k( 178) = ( 0.5480769 0.2500000 0.7019231), wk = 0.0040323 k( 179) = ( 0.5384615 0.2500000 0.7115385), wk = 0.0040323 k( 180) = ( 0.5288462 0.2500000 0.7211538), wk = 0.0040323 k( 181) = ( 0.5192308 0.2500000 0.7307692), wk = 0.0040323 k( 182) = ( 0.5096154 0.2500000 0.7403846), wk = 0.0040323 k( 183) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0040323 k( 184) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0040323 k( 185) = ( 0.5000000 0.2596154 0.7403846), wk = 0.0040323 k( 186) = ( 0.5000000 0.2692308 0.7307692), wk = 0.0040323 k( 187) = ( 0.5000000 0.2788462 0.7211538), wk = 0.0040323 k( 188) = ( 0.5000000 0.2884615 0.7115385), wk = 0.0040323 k( 189) = ( 0.5000000 0.2980769 0.7019231), wk = 0.0040323 k( 190) = ( 0.5000000 0.3076923 0.6923077), wk = 0.0040323 k( 191) = ( 0.5000000 0.3173077 0.6826923), wk = 0.0040323 k( 192) = ( 0.5000000 0.3269231 0.6730769), wk = 0.0040323 k( 193) = ( 0.5000000 0.3365385 0.6634615), wk = 0.0040323 k( 194) = ( 0.5000000 0.3461538 0.6538462), wk = 0.0040323 k( 195) = ( 0.5000000 0.3557692 0.6442308), wk = 0.0040323 k( 196) = ( 0.5000000 0.3653846 0.6346154), wk = 0.0040323 k( 197) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0040323 k( 198) = ( 0.5000000 0.3846154 0.6153846), wk = 0.0040323 k( 199) = ( 0.5000000 0.3942308 0.6057692), wk = 0.0040323 k( 200) = ( 0.5000000 0.4038462 0.5961538), wk = 0.0040323 k( 201) = ( 0.5000000 0.4134615 0.5865385), wk = 0.0040323 k( 202) = ( 0.5000000 0.4230769 0.5769231), wk = 0.0040323 k( 203) = ( 0.5000000 0.4326923 0.5673077), wk = 0.0040323 k( 204) = ( 0.5000000 0.4423077 0.5576923), wk = 0.0040323 k( 205) = ( 0.5000000 0.4519231 0.5480769), wk = 0.0040323 k( 206) = ( 0.5000000 0.4615385 0.5384615), wk = 0.0040323 k( 207) = ( 0.5000000 0.4711538 0.5288462), wk = 0.0040323 k( 208) = ( 0.5000000 0.4807692 0.5192308), wk = 0.0040323 k( 209) = ( 0.5000000 0.4903846 0.5096154), wk = 0.0040323 k( 210) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0040323 k( 211) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0040323 k( 212) = ( 0.4945652 0.4945652 0.5108696), wk = 0.0040323 k( 213) = ( 0.4891304 0.4891304 0.5217391), wk = 0.0040323 k( 214) = ( 0.4836956 0.4836956 0.5326087), wk = 0.0040323 k( 215) = ( 0.4782609 0.4782609 0.5434783), wk = 0.0040323 k( 216) = ( 0.4728261 0.4728261 0.5543478), wk = 0.0040323 k( 217) = ( 0.4673913 0.4673913 0.5652174), wk = 0.0040323 k( 218) = ( 0.4619565 0.4619565 0.5760870), wk = 0.0040323 k( 219) = ( 0.4565217 0.4565217 0.5869565), wk = 0.0040323 k( 220) = ( 0.4510870 0.4510870 0.5978261), wk = 0.0040323 k( 221) = ( 0.4456522 0.4456522 0.6086957), wk = 0.0040323 k( 222) = ( 0.4402174 0.4402174 0.6195652), wk = 0.0040323 k( 223) = ( 0.4347826 0.4347826 0.6304348), wk = 0.0040323 k( 224) = ( 0.4293478 0.4293478 0.6413043), wk = 0.0040323 k( 225) = ( 0.4239130 0.4239130 0.6521739), wk = 0.0040323 k( 226) = ( 0.4184783 0.4184783 0.6630435), wk = 0.0040323 k( 227) = ( 0.4130435 0.4130435 0.6739130), wk = 0.0040323 k( 228) = ( 0.4076087 0.4076087 0.6847826), wk = 0.0040323 k( 229) = ( 0.4021739 0.4021739 0.6956522), wk = 0.0040323 k( 230) = ( 0.3967391 0.3967391 0.7065217), wk = 0.0040323 k( 231) = ( 0.3913044 0.3913044 0.7173913), wk = 0.0040323 k( 232) = ( 0.3858696 0.3858696 0.7282609), wk = 0.0040323 k( 233) = ( 0.3804348 0.3804348 0.7391304), wk = 0.0040323 k( 234) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0040323 k( 235) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0040323 k( 236) = ( 0.6153846 0.2307692 0.6153846), wk = 0.0040323 k( 237) = ( 0.6057692 0.2115385 0.6057692), wk = 0.0040323 k( 238) = ( 0.5961538 0.1923077 0.5961538), wk = 0.0040323 k( 239) = ( 0.5865385 0.1730769 0.5865385), wk = 0.0040323 k( 240) = ( 0.5769231 0.1538462 0.5769231), wk = 0.0040323 k( 241) = ( 0.5673077 0.1346154 0.5673077), wk = 0.0040323 k( 242) = ( 0.5576923 0.1153846 0.5576923), wk = 0.0040323 k( 243) = ( 0.5480769 0.0961538 0.5480769), wk = 0.0040323 k( 244) = ( 0.5384615 0.0769231 0.5384615), wk = 0.0040323 k( 245) = ( 0.5288462 0.0576923 0.5288462), wk = 0.0040323 k( 246) = ( 0.5192308 0.0384615 0.5192308), wk = 0.0040323 k( 247) = ( 0.5096154 0.0192308 0.5096154), wk = 0.0040323 k( 248) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0040323 Dense grid: 49805 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 34717 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 260, 40) NL pseudopotentials 0.41 Mb ( 130, 206) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1385) G-vector shells 0.00 Mb ( 374) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.63 Mb ( 260, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.25 Mb ( 206, 2, 40) The potential is recalculated from file : ./BaAl2.save/charge-density.dat Starting wfc are 52 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 3.5 secs Computing kpt #: 4 total cpu time spent up to now is 4.0 secs Computing kpt #: 5 total cpu time spent up to now is 4.5 secs Computing kpt #: 6 total cpu time spent up to now is 5.0 secs Computing kpt #: 7 total cpu time spent up to now is 5.6 secs Computing kpt #: 8 total cpu time spent up to now is 6.2 secs Computing kpt #: 9 total cpu time spent up to now is 6.7 secs Computing kpt #: 10 total cpu time spent up to now is 7.2 secs Computing kpt #: 11 total cpu time spent up to now is 7.7 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 8.8 secs Computing kpt #: 14 total cpu time spent up to now is 9.4 secs Computing kpt #: 15 total cpu time spent up to now is 9.9 secs Computing kpt #: 16 total cpu time spent up to now is 10.5 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 12.2 secs Computing kpt #: 20 total cpu time spent up to now is 12.9 secs Computing kpt #: 21 total cpu time spent up to now is 13.5 secs Computing kpt #: 22 total cpu time spent up to now is 14.0 secs Computing kpt #: 23 total cpu time spent up to now is 14.6 secs Computing kpt #: 24 total cpu time spent up to now is 15.4 secs Computing kpt #: 25 total cpu time spent up to now is 16.0 secs Computing kpt #: 26 total cpu time spent up to now is 16.5 secs Computing kpt #: 27 total cpu time spent up to now is 17.1 secs Computing kpt #: 28 total cpu time spent up to now is 17.7 secs Computing kpt #: 29 total cpu time spent up to now is 18.2 secs Computing kpt #: 30 total cpu time spent up to now is 18.9 secs Computing kpt #: 31 total cpu time spent up to now is 19.8 secs Computing kpt #: 32 total cpu time spent up to now is 20.9 secs Computing kpt #: 33 total cpu time spent up to now is 21.5 secs Computing kpt #: 34 total cpu time spent up to now is 22.2 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 23.6 secs Computing kpt #: 37 total cpu time spent up to now is 24.2 secs Computing kpt #: 38 total cpu time spent up to now is 24.8 secs Computing kpt #: 39 total cpu time spent up to now is 25.4 secs Computing kpt #: 40 total cpu time spent up to now is 26.1 secs Computing kpt #: 41 total cpu time spent up to now is 26.7 secs Computing kpt #: 42 total cpu time spent up to now is 27.3 secs Computing kpt #: 43 total cpu time spent up to now is 27.9 secs Computing kpt #: 44 total cpu time spent up to now is 28.5 secs Computing kpt #: 45 total cpu time spent up to now is 29.1 secs Computing kpt #: 46 total cpu time spent up to now is 29.6 secs Computing kpt #: 47 total cpu time spent up to now is 30.2 secs Computing kpt #: 48 total cpu time spent up to now is 30.8 secs Computing kpt #: 49 total cpu time spent up to now is 31.3 secs Computing kpt #: 50 total cpu time spent up to now is 31.8 secs Computing kpt #: 51 total cpu time spent up to now is 32.3 secs Computing kpt #: 52 total cpu time spent up to now is 32.8 secs Computing kpt #: 53 total cpu time spent up to now is 33.4 secs Computing kpt #: 54 total cpu time spent up to now is 33.9 secs Computing kpt #: 55 total cpu time spent up to now is 34.5 secs Computing kpt #: 56 total cpu time spent up to now is 35.0 secs Computing kpt #: 57 total cpu time spent up to now is 35.6 secs Computing kpt #: 58 total cpu time spent up to now is 36.1 secs Computing kpt #: 59 total cpu time spent up to now is 36.7 secs Computing kpt #: 60 total cpu time spent up to now is 37.3 secs Computing kpt #: 61 total cpu time spent up to now is 37.8 secs Computing kpt #: 62 total cpu time spent up to now is 38.4 secs Computing kpt #: 63 total cpu time spent up to now is 39.0 secs Computing kpt #: 64 total cpu time spent up to now is 39.6 secs Computing kpt #: 65 total cpu time spent up to now is 40.1 secs Computing kpt #: 66 total cpu time spent up to now is 40.7 secs Computing kpt #: 67 total cpu time spent up to now is 41.3 secs Computing kpt #: 68 total cpu time spent up to now is 41.8 secs Computing kpt #: 69 total cpu time spent up to now is 42.3 secs Computing kpt #: 70 total cpu time spent up to now is 42.8 secs Computing kpt #: 71 total cpu time spent up to now is 43.4 secs Computing kpt #: 72 total cpu time spent up to now is 43.9 secs Computing kpt #: 73 total cpu time spent up to now is 44.5 secs Computing kpt #: 74 total cpu time spent up to now is 45.0 secs Computing kpt #: 75 total cpu time spent up to now is 45.6 secs Computing kpt #: 76 total cpu time spent up to now is 46.3 secs Computing kpt #: 77 total cpu time spent up to now is 46.9 secs Computing kpt #: 78 total cpu time spent up to now is 47.4 secs Computing kpt #: 79 total cpu time spent up to now is 48.0 secs Computing kpt #: 80 total cpu time spent up to now is 48.5 secs Computing kpt #: 81 total cpu time spent up to now is 49.0 secs Computing kpt #: 82 total cpu time spent up to now is 49.5 secs Computing kpt #: 83 total cpu time spent up to now is 50.0 secs Computing kpt #: 84 total cpu time spent up to now is 50.6 secs Computing kpt #: 85 total cpu time spent up to now is 51.1 secs Computing kpt #: 86 total cpu time spent up to now is 51.6 secs Computing kpt #: 87 total cpu time spent up to now is 52.2 secs Computing kpt #: 88 total cpu time spent up to now is 52.8 secs Computing kpt #: 89 total cpu time spent up to now is 53.3 secs Computing kpt #: 90 total cpu time spent up to now is 53.8 secs Computing kpt #: 91 total cpu time spent up to now is 54.3 secs Computing kpt #: 92 total cpu time spent up to now is 54.8 secs Computing kpt #: 93 total cpu time spent up to now is 55.3 secs Computing kpt #: 94 total cpu time spent up to now is 55.8 secs Computing kpt #: 95 total cpu time spent up to now is 56.4 secs Computing kpt #: 96 total cpu time spent up to now is 56.9 secs Computing kpt #: 97 total cpu time spent up to now is 57.5 secs Computing kpt #: 98 total cpu time spent up to now is 58.0 secs Computing kpt #: 99 total cpu time spent up to now is 58.6 secs Computing kpt #: 100 total cpu time spent up to now is 59.1 secs Computing kpt #: 101 total cpu time spent up to now is 59.7 secs Computing kpt #: 102 total cpu time spent up to now is 60.2 secs Computing kpt #: 103 total cpu time spent up to now is 60.7 secs Computing kpt #: 104 total cpu time spent up to now is 61.3 secs Computing kpt #: 105 total cpu time spent up to now is 61.8 secs Computing kpt #: 106 total cpu time spent up to now is 62.3 secs Computing kpt #: 107 total cpu 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70.8 secs Computing kpt #: 123 total cpu time spent up to now is 71.3 secs Computing kpt #: 124 total cpu time spent up to now is 71.9 secs Computing kpt #: 125 total cpu time spent up to now is 72.5 secs Computing kpt #: 126 total cpu time spent up to now is 73.2 secs Computing kpt #: 127 total cpu time spent up to now is 73.9 secs Computing kpt #: 128 total cpu time spent up to now is 74.5 secs Computing kpt #: 129 total cpu time spent up to now is 75.0 secs Computing kpt #: 130 total cpu time spent up to now is 75.5 secs Computing kpt #: 131 total cpu time spent up to now is 76.0 secs Computing kpt #: 132 total cpu time spent up to now is 76.5 secs Computing kpt #: 133 total cpu time spent up to now is 77.0 secs Computing kpt #: 134 total cpu time spent up to now is 77.5 secs Computing kpt #: 135 total cpu time spent up to now is 78.0 secs Computing kpt #: 136 total cpu time spent up to now is 78.5 secs Computing kpt #: 137 total cpu time spent up to now is 79.0 secs Computing kpt #: 138 total cpu time spent up to now is 79.5 secs Computing kpt #: 139 total cpu time spent up to now is 80.0 secs Computing kpt #: 140 total cpu time spent up to now is 80.6 secs Computing kpt #: 141 total cpu time spent up to now is 81.2 secs Computing kpt #: 142 total cpu time spent up to now is 81.8 secs Computing kpt #: 143 total cpu time spent up to now is 82.4 secs Computing kpt #: 144 total cpu time spent up to now is 82.9 secs Computing kpt #: 145 total cpu time spent up to now is 83.4 secs Computing kpt #: 146 total cpu time spent up to now is 84.0 secs Computing kpt #: 147 total cpu time spent up to now is 84.5 secs Computing kpt #: 148 total cpu time spent up to now is 85.0 secs Computing kpt #: 149 total cpu time spent up to now is 85.5 secs Computing kpt #: 150 total cpu time spent up to now is 86.0 secs Computing kpt #: 151 total cpu time spent up to now is 86.5 secs Computing kpt #: 152 total cpu time spent up to now is 87.0 secs Computing kpt #: 153 total cpu time spent up to now is 87.5 secs Computing kpt #: 154 total cpu time spent up to now is 88.0 secs Computing kpt #: 155 total cpu time spent up to now is 88.5 secs Computing kpt #: 156 total cpu time spent up to now is 89.0 secs Computing kpt #: 157 total cpu time spent up to now is 89.5 secs Computing kpt #: 158 total cpu time spent up to now is 90.0 secs Computing kpt #: 159 total cpu time spent up to now is 90.5 secs Computing kpt #: 160 total cpu time spent up to now is 91.1 secs Computing kpt #: 161 total cpu time spent up to now is 91.6 secs Computing kpt #: 162 total cpu time spent up to now is 92.2 secs Computing kpt #: 163 total cpu time spent up to now is 92.8 secs Computing kpt #: 164 total cpu time spent up to now is 93.3 secs Computing kpt #: 165 total cpu time spent up to now is 93.9 secs Computing kpt #: 166 total cpu time spent up to now is 94.5 secs Computing kpt #: 167 total cpu time spent up to now is 95.1 secs Computing kpt #: 168 total cpu time spent up to now is 95.6 secs Computing kpt #: 169 total cpu time spent up to now is 96.2 secs Computing kpt #: 170 total cpu time spent up to now is 96.7 secs Computing kpt #: 171 total cpu time spent up to now is 97.2 secs Computing kpt #: 172 total cpu time spent up to now is 97.8 secs Computing kpt #: 173 total cpu time spent up to now is 98.4 secs Computing kpt #: 174 total cpu time spent up to now is 98.9 secs Computing kpt #: 175 total cpu time spent up to now is 99.5 secs Computing kpt #: 176 total cpu time spent up to now is 100.0 secs Computing kpt #: 177 total cpu time spent up to now is 100.6 secs Computing kpt #: 178 total cpu time spent up to now is 101.2 secs Computing kpt #: 179 total cpu time spent up to now is 101.8 secs Computing kpt #: 180 total cpu time spent up to now is 102.3 secs Computing kpt #: 181 total cpu time spent up to now is 102.9 secs Computing kpt #: 182 total cpu time spent up to now is 103.5 secs Computing kpt #: 183 total cpu time spent up to now is 104.1 secs Computing kpt #: 184 total cpu time spent up to now is 104.6 secs Computing kpt #: 185 total cpu time spent up to now is 105.2 secs Computing kpt #: 186 total cpu time spent up to now is 105.8 secs Computing kpt #: 187 total cpu time spent up to now is 106.4 secs Computing kpt #: 188 total cpu time spent up to now is 106.9 secs Computing kpt #: 189 total cpu time spent up to now is 107.5 secs Computing kpt #: 190 total cpu time spent up to now is 108.0 secs Computing kpt #: 191 total cpu time spent up to now is 108.6 secs Computing kpt #: 192 total cpu time spent up to now is 109.1 secs Computing kpt #: 193 total cpu time spent up to now is 109.7 secs Computing kpt #: 194 total cpu time spent up to now is 110.3 secs Computing kpt #: 195 total cpu time spent up to now is 110.8 secs Computing kpt #: 196 total cpu time spent up to now is 111.4 secs Computing kpt #: 197 total cpu time spent up to now is 111.9 secs Computing kpt #: 198 total cpu time spent up to now is 112.4 secs Computing kpt #: 199 total cpu time spent up to now is 113.0 secs Computing kpt #: 200 total cpu time spent up to now is 113.7 secs Computing kpt #: 201 total cpu time spent up to now is 114.5 secs Computing kpt #: 202 total cpu time spent up to now is 115.1 secs Computing kpt #: 203 total cpu time spent up to now is 115.6 secs Computing kpt #: 204 total cpu time spent up to now is 116.1 secs Computing kpt #: 205 total cpu time spent up to now is 116.6 secs Computing kpt #: 206 total cpu time spent up to now is 117.1 secs Computing kpt #: 207 total cpu time spent up to now is 117.7 secs Computing kpt #: 208 total cpu time spent up to now is 118.2 secs Computing kpt #: 209 total cpu time spent up to now is 118.7 secs Computing kpt #: 210 total cpu time spent up to now is 119.2 secs Computing kpt #: 211 total cpu time spent up to now is 119.8 secs Computing kpt #: 212 total cpu time spent up to now is 120.3 secs Computing kpt #: 213 total cpu time spent up to now is 120.8 secs Computing kpt #: 214 total cpu time spent up to now is 121.3 secs Computing kpt #: 215 total cpu time spent up to now is 121.8 secs Computing kpt #: 216 total cpu time spent up to now is 122.3 secs Computing kpt #: 217 total cpu time spent up to now is 122.9 secs Computing kpt #: 218 total cpu time spent up to now is 123.4 secs Computing kpt #: 219 total cpu time spent up to now is 123.9 secs Computing kpt #: 220 total cpu time spent up to now is 124.3 secs Computing kpt #: 221 total cpu time spent up to now is 124.8 secs Computing kpt #: 222 total cpu time spent up to now is 125.3 secs Computing kpt #: 223 total cpu time spent up to now is 125.9 secs Computing kpt #: 224 total cpu time spent up to now is 126.4 secs Computing kpt #: 225 total cpu time spent up to now is 126.9 secs Computing kpt #: 226 total cpu time spent up to now is 127.5 secs Computing kpt #: 227 total cpu time spent up to now is 128.0 secs Computing kpt #: 228 total cpu time spent up to now is 128.6 secs Computing kpt #: 229 total cpu time spent up to now is 129.2 secs Computing kpt #: 230 total cpu time spent up to now is 129.7 secs Computing kpt #: 231 total cpu time spent up to now is 130.3 secs Computing kpt #: 232 total cpu time spent up to now is 130.9 secs Computing kpt #: 233 total cpu time spent up to now is 131.4 secs Computing kpt #: 234 total cpu time spent up to now is 132.0 secs Computing kpt #: 235 total cpu time spent up to now is 132.5 secs Computing kpt #: 236 total cpu time spent up to now is 133.0 secs Computing kpt #: 237 total cpu time spent up to now is 133.6 secs Computing kpt #: 238 total cpu time spent up to now is 134.1 secs Computing kpt #: 239 total cpu time spent up to now is 134.7 secs Computing kpt #: 240 total cpu time spent up to now is 135.3 secs Computing kpt #: 241 total cpu time spent up to now is 135.9 secs Computing kpt #: 242 total cpu time spent up to now is 136.5 secs Computing kpt #: 243 total cpu time spent up to now is 137.0 secs Computing kpt #: 244 total cpu time spent up to now is 137.5 secs Computing kpt #: 245 total cpu time spent up to now is 138.1 secs Computing kpt #: 246 total cpu time spent up to now is 138.8 secs Computing kpt #: 247 total cpu time spent up to now is 139.4 secs Computing kpt #: 248 total cpu time spent up to now is 140.0 secs ethr = 3.13E-08, avg # of iterations = 31.3 total cpu time spent up to now is 140.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4285 PWs) bands (ev): -20.3086 -20.3086 -20.0901 -20.0901 -7.1664 -7.1664 -6.7374 -6.7374 -5.2548 -5.2548 -5.2548 -5.2548 -4.7125 -4.7125 -4.7125 -4.7125 -0.0336 -0.0336 4.6922 4.6922 4.8177 4.8177 4.8371 4.8371 4.8373 4.8373 6.0206 6.0206 6.0206 6.0206 6.0256 6.0256 6.2067 6.2067 6.2068 6.2068 9.5458 9.5458 10.8610 10.8610 k = 0.0135-0.0078 0.0110 ( 4301 PWs) bands (ev): -20.3085 -20.3085 -20.0902 -20.0902 -7.1663 -7.1663 -6.7377 -6.7377 -5.2548 -5.2548 -5.2546 -5.2546 -4.7126 -4.7126 -4.7124 -4.7124 -0.0317 -0.0317 4.6327 4.6327 4.8224 4.8224 4.8358 4.8358 4.8852 4.8852 6.0219 6.0219 6.0268 6.0268 6.0305 6.0305 6.2047 6.2047 6.2096 6.2096 9.5520 9.5520 10.8591 10.8591 k = 0.0270-0.0156 0.0221 ( 4325 PWs) bands (ev): -20.3083 -20.3083 -20.0905 -20.0905 -7.1660 -7.1660 -6.7388 -6.7388 -5.2549 -5.2549 -5.2543 -5.2543 -4.7131 -4.7131 -4.7122 -4.7122 -0.0261 -0.0261 4.5302 4.5302 4.8204 4.8204 4.8317 4.8317 4.9694 4.9694 6.0258 6.0258 6.0296 6.0296 6.0601 6.0601 6.1994 6.1994 6.2181 6.2181 9.5705 9.5705 10.8534 10.8534 k = 0.0405-0.0234 0.0331 ( 4340 PWs) bands (ev): -20.3078 -20.3078 -20.0910 -20.0910 -7.1654 -7.1654 -6.7406 -6.7406 -5.2550 -5.2550 -5.2536 -5.2536 -4.7138 -4.7138 -4.7117 -4.7117 -0.0168 -0.0168 4.4187 4.4187 4.8161 4.8161 4.8251 4.8251 5.0519 5.0519 6.0303 6.0303 6.0333 6.0333 6.1090 6.1090 6.1941 6.1941 6.2322 6.2322 9.6007 9.6007 10.8439 10.8439 k = 0.0541-0.0312 0.0441 ( 4360 PWs) bands (ev): -20.3071 -20.3071 -20.0917 -20.0917 -7.1647 -7.1647 -6.7430 -6.7430 -5.2552 -5.2552 -5.2528 -5.2528 -4.7147 -4.7147 -4.7112 -4.7112 -0.0039 -0.0039 4.3038 4.3038 4.8101 4.8101 4.8161 4.8161 5.1273 5.1273 6.0259 6.0259 6.0423 6.0423 6.1760 6.1760 6.1939 6.1939 6.2520 6.2520 9.6418 9.6418 10.8306 10.8306 k = 0.0676-0.0390 0.0552 ( 4360 PWs) bands (ev): -20.3062 -20.3062 -20.0926 -20.0926 -7.1637 -7.1637 -6.7461 -6.7461 -5.2555 -5.2555 -5.2517 -5.2517 -4.7159 -4.7159 -4.7104 -4.7104 0.0127 0.0127 4.1874 4.1874 4.8025 4.8025 4.8051 4.8051 5.1952 5.1952 6.0103 6.0103 6.0543 6.0543 6.2042 6.2042 6.2584 6.2584 6.2782 6.2782 9.6929 9.6929 10.8132 10.8132 k = 0.0811-0.0468 0.0662 ( 4360 PWs) bands (ev): -20.3052 -20.3052 -20.0937 -20.0937 -7.1624 -7.1624 -6.7499 -6.7499 -5.2557 -5.2557 -5.2504 -5.2504 -4.7173 -4.7173 -4.7096 -4.7096 0.0328 0.0328 4.0708 4.0708 4.7923 4.7923 4.7936 4.7936 5.2563 5.2563 5.9829 5.9829 6.0690 6.0690 6.2265 6.2265 6.3059 6.3059 6.3587 6.3587 9.7528 9.7528 10.7915 10.7915 k = 0.0946-0.0546 0.0772 ( 4364 PWs) bands (ev): -20.3039 -20.3039 -20.0950 -20.0950 -7.1610 -7.1610 -6.7543 -6.7543 -5.2561 -5.2561 -5.2490 -5.2490 -4.7188 -4.7188 -4.7086 -4.7086 0.0563 0.0563 3.9547 3.9547 4.7780 4.7780 4.7835 4.7835 5.3119 5.3119 5.9460 5.9460 6.0864 6.0864 6.2590 6.2590 6.3413 6.3413 6.4678 6.4678 9.8200 9.8200 10.7653 10.7653 k = 0.1081-0.0624 0.0883 ( 4380 PWs) bands (ev): -20.3025 -20.3025 -20.0965 -20.0965 -7.1593 -7.1593 -6.7593 -6.7593 -5.2564 -5.2564 -5.2475 -5.2475 -4.7205 -4.7205 -4.7074 -4.7074 0.0832 0.0832 3.8397 3.8397 4.7627 4.7627 4.7724 4.7724 5.3635 5.3635 5.9023 5.9023 6.1065 6.1065 6.2996 6.2996 6.3813 6.3813 6.5860 6.5860 9.8931 9.8931 10.7340 10.7340 k = 0.1216-0.0702 0.0993 ( 4380 PWs) bands (ev): -20.3009 -20.3009 -20.0981 -20.0981 -7.1574 -7.1574 -6.7649 -6.7649 -5.2568 -5.2568 -5.2458 -5.2458 -4.7222 -4.7222 -4.7062 -4.7062 0.1132 0.1132 3.7263 3.7263 4.7464 4.7464 4.7604 4.7604 5.4126 5.4126 5.8542 5.8542 6.1293 6.1293 6.3468 6.3468 6.4258 6.4258 6.7106 6.7106 9.9706 9.9706 10.6972 10.6972 k = 0.1351-0.0780 0.1103 ( 4372 PWs) bands (ev): -20.2991 -20.2991 -20.1000 -20.1000 -7.1553 -7.1553 -6.7710 -6.7710 -5.2572 -5.2572 -5.2442 -5.2442 -4.7239 -4.7239 -4.7048 -4.7048 0.1463 0.1463 3.6147 3.6147 4.7297 4.7297 4.7477 4.7477 5.4602 5.4602 5.8032 5.8032 6.1548 6.1548 6.3996 6.3996 6.4746 6.4746 6.8391 6.8391 10.0510 10.0510 10.6550 10.6550 k = 0.1486-0.0858 0.1214 ( 4372 PWs) bands (ev): -20.2971 -20.2971 -20.1020 -20.1020 -7.1530 -7.1530 -6.7776 -6.7776 -5.2576 -5.2576 -5.2425 -5.2425 -4.7255 -4.7255 -4.7034 -4.7034 0.1823 0.1823 3.5053 3.5053 4.7126 4.7126 4.7345 4.7345 5.5070 5.5070 5.7506 5.7506 6.1829 6.1829 6.4573 6.4573 6.5277 6.5277 6.9692 6.9692 10.1326 10.1326 10.6082 10.6082 k = 0.1622-0.0936 0.1324 ( 4372 PWs) bands (ev): -20.2949 -20.2949 -20.1042 -20.1042 -7.1504 -7.1504 -6.7847 -6.7847 -5.2581 -5.2581 -5.2409 -5.2409 -4.7271 -4.7271 -4.7019 -4.7019 0.2210 0.2210 3.3983 3.3983 4.6953 4.6953 4.7208 4.7208 5.5538 5.5538 5.6974 5.6974 6.2137 6.2137 6.5195 6.5195 6.5848 6.5848 7.0988 7.0988 10.2137 10.2137 10.5585 10.5585 k = 0.1757-0.1014 0.1434 ( 4364 PWs) bands (ev): -20.2926 -20.2926 -20.1066 -20.1066 -7.1476 -7.1476 -6.7922 -6.7922 -5.2585 -5.2585 -5.2394 -5.2394 -4.7285 -4.7285 -4.7004 -4.7004 0.2623 0.2623 3.2937 3.2937 4.6782 4.6782 4.7068 4.7068 5.6008 5.6008 5.6445 5.6445 6.2471 6.2471 6.5857 6.5857 6.6458 6.6458 7.2254 7.2254 10.2925 10.2925 10.5086 10.5086 k = 0.1892-0.1092 0.1545 ( 4368 PWs) bands (ev): -20.2901 -20.2901 -20.1091 -20.1091 -7.1446 -7.1446 -6.8001 -6.8001 -5.2590 -5.2590 -5.2380 -5.2380 -4.7298 -4.7298 -4.6988 -4.6988 0.3059 0.3059 3.1918 3.1918 4.6612 4.6612 4.6927 4.6927 5.5928 5.5928 5.6480 5.6480 6.2833 6.2833 6.6556 6.6556 6.7105 6.7105 7.3468 7.3468 10.3671 10.3671 10.4617 10.4617 k = 0.2027-0.1170 0.1655 ( 4376 PWs) bands (ev): -20.2875 -20.2875 -20.1118 -20.1118 -7.1414 -7.1414 -6.8083 -6.8083 -5.2594 -5.2594 -5.2368 -5.2368 -4.7308 -4.7308 -4.6972 -4.6972 0.3518 0.3518 3.0926 3.0926 4.6446 4.6446 4.6785 4.6785 5.5428 5.5428 5.6957 5.6957 6.3221 6.3221 6.7289 6.7289 6.7788 6.7788 7.4604 7.4604 10.4214 10.4214 10.4353 10.4353 k = 0.2162-0.1248 0.1765 ( 4360 PWs) bands (ev): -20.2846 -20.2846 -20.1147 -20.1147 -7.1379 -7.1379 -6.8169 -6.8169 -5.2598 -5.2598 -5.2357 -5.2357 -4.7315 -4.7315 -4.6956 -4.6956 0.3996 0.3996 2.9962 2.9962 4.6285 4.6285 4.6643 4.6643 5.4953 5.4953 5.7434 5.7434 6.3635 6.3635 6.8055 6.8055 6.8504 6.8504 7.5637 7.5637 10.3826 10.3826 10.4040 10.4040 k = 0.2297-0.1326 0.1876 ( 4360 PWs) bands (ev): -20.2817 -20.2817 -20.1177 -20.1177 -7.1342 -7.1342 -6.8258 -6.8258 -5.2602 -5.2602 -5.2348 -5.2348 -4.7320 -4.7320 -4.6941 -4.6941 0.4491 0.4491 2.9026 2.9026 4.6128 4.6128 4.6501 4.6501 5.4507 5.4507 5.7909 5.7909 6.4077 6.4077 6.8852 6.8852 6.9253 6.9253 7.6543 7.6543 10.2525 10.2525 10.3793 10.3793 k = 0.2432-0.1404 0.1986 ( 4360 PWs) bands (ev): -20.2786 -20.2786 -20.1209 -20.1209 -7.1303 -7.1303 -6.8348 -6.8348 -5.2606 -5.2606 -5.2342 -5.2342 -4.7321 -4.7321 -4.6925 -4.6925 0.5002 0.5002 2.8118 2.8118 4.5978 4.5978 4.6362 4.6362 5.4096 5.4096 5.8377 5.8377 6.4544 6.4544 6.9676 6.9676 7.0033 7.0033 7.7301 7.7301 10.1140 10.1140 10.3802 10.3802 k = 0.2568-0.1482 0.2096 ( 4348 PWs) bands (ev): -20.2753 -20.2753 -20.1242 -20.1242 -7.1262 -7.1262 -6.8441 -6.8441 -5.2609 -5.2609 -5.2338 -5.2338 -4.7319 -4.7319 -4.6911 -4.6911 0.5526 0.5526 2.7239 2.7239 4.5835 4.5835 4.6225 4.6225 5.3724 5.3724 5.8832 5.8832 6.5039 6.5039 7.0528 7.0528 7.0842 7.0842 7.7901 7.7901 9.9764 9.9764 10.3955 10.3955 k = 0.2703-0.1560 0.2207 ( 4340 PWs) bands (ev): -20.2719 -20.2719 -20.1276 -20.1276 -7.1218 -7.1218 -6.8536 -6.8536 -5.2612 -5.2612 -5.2336 -5.2336 -4.7314 -4.7314 -4.6897 -4.6897 0.6062 0.6062 2.6388 2.6388 4.5698 4.5698 4.6091 4.6091 5.3396 5.3396 5.9264 5.9264 6.5560 6.5560 7.1404 7.1404 7.1680 7.1680 7.8345 7.8345 9.8403 9.8403 10.4043 10.4043 k = 0.2838-0.1638 0.2317 ( 4360 PWs) bands (ev): -20.2684 -20.2684 -20.1312 -20.1312 -7.1173 -7.1173 -6.8632 -6.8632 -5.2614 -5.2614 -5.2337 -5.2337 -4.7306 -4.7306 -4.6885 -4.6885 0.6606 0.6606 2.5566 2.5566 4.5570 4.5570 4.5960 4.5960 5.3114 5.3114 5.9664 5.9664 6.6107 6.6107 7.2304 7.2304 7.2545 7.2545 7.8647 7.8647 9.7058 9.7058 10.3694 10.3694 k = 0.2973-0.1716 0.2427 ( 4344 PWs) bands (ev): -20.2648 -20.2648 -20.1349 -20.1349 -7.1125 -7.1125 -6.8729 -6.8729 -5.2616 -5.2616 -5.2340 -5.2340 -4.7294 -4.7294 -4.6874 -4.6874 0.7157 0.7157 2.4770 2.4770 4.5449 4.5449 4.5833 4.5833 5.2883 5.2883 6.0019 6.0019 6.6681 6.6681 7.3225 7.3225 7.3435 7.3435 7.8835 7.8835 9.5731 9.5731 10.3057 10.3057 k = 0.3108-0.1794 0.2538 ( 4344 PWs) bands (ev): -20.2610 -20.2610 -20.1387 -20.1387 -7.1074 -7.1074 -6.8826 -6.8826 -5.2617 -5.2617 -5.2346 -5.2346 -4.7279 -4.7279 -4.6864 -4.6864 0.7713 0.7713 2.4001 2.4001 4.5336 4.5336 4.5711 4.5711 5.2704 5.2704 6.0316 6.0316 6.7281 6.7281 7.4166 7.4166 7.4349 7.4349 7.8946 7.8946 9.4423 9.4423 10.2301 10.2301 k = 0.3243-0.1872 0.2648 ( 4360 PWs) bands (ev): -20.2571 -20.2571 -20.1427 -20.1427 -7.1022 -7.1022 -6.8924 -6.8924 -5.2617 -5.2617 -5.2353 -5.2353 -4.7262 -4.7262 -4.6856 -4.6856 0.8272 0.8272 2.3258 2.3258 4.5231 4.5231 4.5593 4.5593 5.2581 5.2581 6.0542 6.0542 6.7908 6.7908 7.5125 7.5125 7.5285 7.5285 7.9023 7.9023 9.3134 9.3134 10.1478 10.1478 k = 0.3378-0.1951 0.2758 ( 4368 PWs) bands (ev): -20.2532 -20.2532 -20.1467 -20.1467 -7.0967 -7.0967 -6.9023 -6.9023 -5.2616 -5.2616 -5.2363 -5.2363 -4.7242 -4.7242 -4.6849 -4.6849 0.8832 0.8832 2.2541 2.2541 4.5135 4.5135 4.5481 4.5481 5.2515 5.2515 6.0682 6.0682 6.8561 6.8561 7.6100 7.6100 7.6242 7.6242 7.9106 7.9106 9.1866 9.1866 10.0610 10.0610 k = 0.3514-0.2029 0.2869 ( 4348 PWs) bands (ev): -20.2491 -20.2491 -20.1508 -20.1508 -7.0909 -7.0909 -6.9120 -6.9120 -5.2615 -5.2615 -5.2374 -5.2374 -4.7220 -4.7220 -4.6845 -4.6845 0.9392 0.9392 2.1847 2.1847 4.5047 4.5047 4.5375 4.5375 5.2509 5.2509 6.0726 6.0726 6.9240 6.9240 7.7090 7.7090 7.7218 7.7218 7.9234 7.9234 9.0620 9.0620 9.9711 9.9711 k = 0.3649-0.2107 0.2979 ( 4348 PWs) bands (ev): -20.2449 -20.2449 -20.1550 -20.1550 -7.0850 -7.0850 -6.9218 -6.9218 -5.2612 -5.2612 -5.2386 -5.2386 -4.7196 -4.7196 -4.6842 -4.6842 0.9950 0.9950 2.1176 2.1176 4.4968 4.4968 4.5275 4.5275 5.2562 5.2562 6.0667 6.0667 6.9945 6.9945 7.8092 7.8092 7.8211 7.8211 7.9436 7.9436 8.9395 8.9395 9.8787 9.8787 k = 0.3784-0.2185 0.3089 ( 4348 PWs) bands (ev): -20.2407 -20.2407 -20.1593 -20.1593 -7.0788 -7.0788 -6.9315 -6.9315 -5.2609 -5.2609 -5.2399 -5.2399 -4.7171 -4.7171 -4.6842 -4.6842 1.0505 1.0505 2.0526 2.0526 4.4898 4.4898 4.5181 4.5181 5.2675 5.2675 6.0504 6.0504 7.0676 7.0676 7.9104 7.9104 7.9217 7.9217 7.9736 7.9736 8.8193 8.8193 9.7846 9.7846 k = 0.3919-0.2263 0.3200 ( 4332 PWs) bands (ev): -20.2364 -20.2364 -20.1637 -20.1637 -7.0724 -7.0724 -6.9411 -6.9411 -5.2605 -5.2605 -5.2414 -5.2414 -4.7145 -4.7145 -4.6844 -4.6844 1.1057 1.1057 1.9897 1.9897 4.4837 4.4837 4.5094 4.5094 5.2849 5.2849 6.0240 6.0240 7.1434 7.1434 8.0123 8.0123 8.0126 8.0126 8.0254 8.0254 8.7014 8.7014 9.6891 9.6891 k = 0.4054-0.2341 0.3310 ( 4332 PWs) bands (ev): -20.2320 -20.2320 -20.1681 -20.1681 -7.0657 -7.0657 -6.9506 -6.9506 -5.2599 -5.2599 -5.2429 -5.2429 -4.7118 -4.7118 -4.6848 -4.6848 1.1605 1.1605 1.9285 1.9285 4.4785 4.4785 4.5015 4.5015 5.3081 5.3081 5.9885 5.9885 7.2217 7.2217 8.0656 8.0656 8.1147 8.1147 8.1273 8.1273 8.5859 8.5859 9.5926 9.5927 k = 0.4189-0.2419 0.3420 ( 4320 PWs) bands (ev): -20.2275 -20.2275 -20.1726 -20.1726 -7.0589 -7.0589 -6.9600 -6.9600 -5.2593 -5.2593 -5.2444 -5.2444 -4.7091 -4.7091 -4.6854 -4.6854 1.2149 1.2149 1.8690 1.8690 4.4743 4.4743 4.4942 4.4942 5.3371 5.3371 5.9454 5.9454 7.3026 7.3026 8.1286 8.1286 8.2173 8.2173 8.2306 8.2306 8.4731 8.4731 9.4697 9.4697 k = 0.4324-0.2497 0.3531 ( 4328 PWs) bands (ev): -20.2231 -20.2231 -20.1771 -20.1771 -7.0518 -7.0518 -6.9692 -6.9692 -5.2585 -5.2585 -5.2459 -5.2459 -4.7064 -4.7064 -4.6863 -4.6863 1.2689 1.2689 1.8109 1.8109 4.4709 4.4709 4.4878 4.4878 5.3716 5.3716 5.8961 5.8961 7.3861 7.3861 8.2017 8.2017 8.3195 8.3195 8.3286 8.3286 8.3685 8.3685 9.3343 9.3343 k = 0.4459-0.2575 0.3641 ( 4328 PWs) bands (ev): -20.2185 -20.2185 -20.1816 -20.1816 -7.0445 -7.0445 -6.9783 -6.9783 -5.2576 -5.2576 -5.2475 -5.2475 -4.7037 -4.7037 -4.6875 -4.6875 1.3225 1.3225 1.7541 1.7541 4.4685 4.4685 4.4821 4.4821 5.4112 5.4112 5.8422 5.8422 7.4722 7.4722 8.2472 8.2472 8.2898 8.2898 8.4207 8.4207 8.4400 8.4400 9.2007 9.2007 k = 0.4595-0.2653 0.3751 ( 4332 PWs) bands (ev): -20.2139 -20.2139 -20.1862 -20.1862 -7.0369 -7.0369 -6.9873 -6.9873 -5.2567 -5.2567 -5.2490 -5.2490 -4.7011 -4.7011 -4.6888 -4.6888 1.3759 1.3759 1.6984 1.6984 4.4670 4.4670 4.4773 4.4773 5.4556 5.4556 5.7855 5.7855 7.5608 7.5608 8.1448 8.1448 8.3787 8.3787 8.5196 8.5196 8.5404 8.5404 9.0698 9.0698 k = 0.4730-0.2731 0.3862 ( 4344 PWs) bands (ev): -20.2094 -20.2094 -20.1908 -20.1908 -7.0292 -7.0292 -6.9960 -6.9960 -5.2556 -5.2556 -5.2504 -5.2504 -4.6987 -4.6987 -4.6904 -4.6904 1.4292 1.4292 1.6436 1.6436 4.4664 4.4664 4.4734 4.4734 5.5043 5.5043 5.7274 5.7274 7.6520 7.6520 8.0415 8.0415 8.4784 8.4784 8.6133 8.6133 8.6352 8.6352 8.9425 8.9425 k = 0.4865-0.2809 0.3972 ( 4356 PWs) bands (ev): -20.2047 -20.2047 -20.1955 -20.1955 -7.0212 -7.0212 -7.0046 -7.0046 -5.2544 -5.2544 -5.2519 -5.2519 -4.6963 -4.6963 -4.6922 -4.6922 1.4824 1.4824 1.5894 1.5894 4.4668 4.4668 4.4703 4.4703 5.5566 5.5566 5.6691 5.6691 7.7457 7.7457 7.9405 7.9405 8.5849 8.5849 8.6932 8.6932 8.7127 8.7127 8.8200 8.8200 k = 0.5000-0.2887 0.4082 ( 4360 PWs) bands (ev): -20.2001 -20.2001 -20.2001 -20.2001 -7.0130 -7.0130 -7.0130 -7.0130 -5.2532 -5.2532 -5.2532 -5.2532 -4.6942 -4.6942 -4.6942 -4.6942 1.5357 1.5357 1.5358 1.5358 4.4681 4.4681 4.4681 4.4681 5.6117 5.6117 5.6119 5.6119 7.8418 7.8418 7.8419 7.8419 8.6948 8.6948 8.6949 8.6949 8.7432 8.7432 8.7433 8.7433 k = 0.5000-0.2887 0.4082 ( 4360 PWs) bands (ev): -20.2001 -20.2001 -20.2001 -20.2001 -7.0130 -7.0130 -7.0130 -7.0130 -5.2532 -5.2532 -5.2532 -5.2532 -4.6942 -4.6942 -4.6942 -4.6942 1.5357 1.5357 1.5358 1.5358 4.4681 4.4681 4.4681 4.4681 5.6117 5.6117 5.6119 5.6119 7.8418 7.8418 7.8419 7.8419 8.6948 8.6948 8.6949 8.6949 8.7432 8.7432 8.7433 8.7433 k = 0.5000-0.2735 0.4190 ( 4352 PWs) bands (ev): -20.2001 -20.2001 -20.2001 -20.2001 -7.0152 -7.0152 -7.0108 -7.0108 -5.2653 -5.2653 -5.2406 -5.2406 -4.7046 -4.7046 -4.6842 -4.6842 1.5341 1.5341 1.5382 1.5382 4.4590 4.4590 4.4684 4.4684 5.6159 5.6159 5.6198 5.6198 7.8375 7.8375 7.8392 7.8392 8.6220 8.6220 8.6423 8.6423 8.8035 8.8035 8.8209 8.8209 k = 0.5000-0.2583 0.4297 ( 4346 PWs) bands (ev): -20.2001 -20.2001 -20.2001 -20.2001 -7.0174 -7.0174 -7.0086 -7.0086 -5.2769 -5.2769 -5.2276 -5.2276 -4.7155 -4.7155 -4.6746 -4.6746 1.5331 1.5331 1.5414 1.5414 4.4415 4.4415 4.4601 4.4601 5.6318 5.6318 5.6393 5.6393 7.8259 7.8259 7.8294 7.8294 8.5464 8.5464 8.5686 8.5686 8.8968 8.8968 8.9130 8.9130 k = 0.5000-0.2431 0.4405 ( 4338 PWs) bands (ev): -20.2001 -20.2001 -20.2001 -20.2001 -7.0196 -7.0196 -7.0065 -7.0065 -5.2881 -5.2881 -5.2142 -5.2142 -4.7267 -4.7267 -4.6655 -4.6655 1.5329 1.5329 1.5452 1.5452 4.4169 4.4169 4.4439 4.4439 5.6588 5.6588 5.6692 5.6692 7.8067 7.8067 7.8115 7.8115 8.4798 8.4798 8.5034 8.5034 8.9867 8.9867 8.9987 8.9987 k = 0.5000-0.2279 0.4512 ( 4346 PWs) bands (ev): -20.2001 -20.2001 -20.2001 -20.2001 -7.0218 -7.0218 -7.0044 -7.0044 -5.2986 -5.2986 -5.2005 -5.2005 -4.7383 -4.7383 -4.6569 -4.6569 1.5334 1.5334 1.5498 1.5498 4.3865 4.3865 4.4211 4.4211 5.6956 5.6956 5.7081 5.7081 7.7792 7.7792 7.7849 7.7849 8.4241 8.4241 8.4488 8.4488 9.0408 9.0408 9.0453 9.0453 k = 0.5000-0.2127 0.4620 ( 4342 PWs) bands (ev): -20.2001 -20.2001 -20.2001 -20.2001 -7.0238 -7.0238 -7.0023 -7.0023 -5.3086 -5.3086 -5.1864 -5.1864 -4.7503 -4.7503 -4.6488 -4.6488 1.5345 1.5345 1.5549 1.5549 4.3518 4.3518 4.3933 4.3933 5.7406 5.7406 5.7545 5.7545 7.7432 7.7432 7.7492 7.7492 8.3805 8.3805 8.4057 8.4057 9.0691 9.0691 9.0722 9.0722 k = 0.5000-0.1975 0.4727 ( 4342 PWs) bands (ev): -20.2001 -20.2001 -20.2001 -20.2001 -7.0259 -7.0259 -7.0004 -7.0004 -5.3181 -5.3181 -5.1721 -5.1721 -4.7626 -4.7626 -4.6412 -4.6412 1.5363 1.5363 1.5605 1.5605 4.3143 4.3143 4.3619 4.3619 5.7922 5.7922 5.8070 5.8070 7.6991 7.6991 7.7047 7.7047 8.3488 8.3488 8.3741 8.3741 9.0959 9.0959 9.0991 9.0991 k = 0.5000-0.1823 0.4835 ( 4330 PWs) bands (ev): -20.2001 -20.2001 -20.2001 -20.2001 -7.0278 -7.0278 -6.9985 -6.9985 -5.3269 -5.3269 -5.1575 -5.1575 -4.7753 -4.7753 -4.6341 -4.6341 1.5385 1.5385 1.5665 1.5665 4.2753 4.2753 4.3284 4.3284 5.8492 5.8492 5.8641 5.8641 7.6478 7.6478 7.6525 7.6525 8.3283 8.3283 8.3533 8.3533 9.1252 9.1252 9.1287 9.1287 k = 0.5000-0.1671 0.4942 ( 4336 PWs) bands (ev): -20.2001 -20.2001 -20.2001 -20.2001 -7.0297 -7.0297 -6.9968 -6.9968 -5.3351 -5.3351 -5.1427 -5.1427 -4.7882 -4.7882 -4.6275 -4.6275 1.5411 1.5411 1.5728 1.5728 4.2359 4.2359 4.2939 4.2939 5.9102 5.9102 5.9248 5.9248 7.5909 7.5909 7.5943 7.5943 8.3173 8.3173 8.3416 8.3416 9.1575 9.1575 9.1613 9.1613 k = 0.5000-0.1519 0.5049 ( 4334 PWs) bands (ev): -20.2001 -20.2001 -20.2001 -20.2001 -7.0314 -7.0314 -6.9952 -6.9952 -5.3426 -5.3426 -5.1278 -5.1278 -4.8013 -4.8013 -4.6215 -4.6215 1.5441 1.5441 1.5792 1.5792 4.1972 4.1972 4.2596 4.2596 5.9740 5.9740 5.9880 5.9880 7.5299 7.5299 7.5318 7.5318 8.3140 8.3140 8.3376 8.3376 9.1927 9.1927 9.1969 9.1969 k = 0.5000-0.1367 0.5157 ( 4334 PWs) bands (ev): -20.2001 -20.2001 -20.2001 -20.2001 -7.0330 -7.0330 -6.9936 -6.9936 -5.3494 -5.3494 -5.1128 -5.1128 -4.8146 -4.8146 -4.6160 -4.6160 1.5472 1.5472 1.5857 1.5857 4.1599 4.1599 4.2263 4.2263 6.0398 6.0398 6.0528 6.0528 7.4665 7.4665 7.4667 7.4667 8.3168 8.3168 8.3397 8.3397 9.2303 9.2303 9.2349 9.2349 k = 0.5000-0.1215 0.5264 ( 4326 PWs) bands (ev): -20.2001 -20.2001 -20.2001 -20.2001 -7.0345 -7.0345 -6.9923 -6.9923 -5.3556 -5.3556 -5.0978 -5.0978 -4.8281 -4.8281 -4.6111 -4.6111 1.5504 1.5504 1.5920 1.5920 4.1248 4.1248 4.1947 4.1947 6.1065 6.1065 6.1182 6.1182 7.4002 7.4002 7.4018 7.4018 8.3240 8.3240 8.3463 8.3463 9.2699 9.2699 9.2749 9.2749 k = 0.5000-0.1064 0.5372 ( 4322 PWs) bands (ev): -20.2001 -20.2001 -20.2001 -20.2001 -7.0358 -7.0358 -6.9910 -6.9910 -5.3611 -5.3611 -5.0830 -5.0830 -4.8416 -4.8416 -4.6067 -4.6067 1.5536 1.5536 1.5980 1.5980 4.0925 4.0925 4.1656 4.1656 6.1733 6.1733 6.1836 6.1836 7.3337 7.3337 7.3370 7.3370 8.3343 8.3343 8.3561 8.3561 9.3106 9.3106 9.3161 9.3161 k = 0.5000-0.0912 0.5479 ( 4324 PWs) bands (ev): -20.2001 -20.2001 -20.2001 -20.2001 -7.0370 -7.0370 -6.9899 -6.9899 -5.3659 -5.3659 -5.0683 -5.0683 -4.8551 -4.8551 -4.6029 -4.6029 1.5567 1.5567 1.6037 1.6037 4.0635 4.0635 4.1393 4.1393 6.2392 6.2392 6.2479 6.2479 7.2680 7.2680 7.2732 7.2732 8.3465 8.3465 8.3679 8.3679 9.3517 9.3517 9.3576 9.3576 k = 0.5000-0.0760 0.5587 ( 4332 PWs) bands (ev): -20.2001 -20.2001 -20.2001 -20.2001 -7.0380 -7.0380 -6.9890 -6.9890 -5.3699 -5.3699 -5.0540 -5.0540 -4.8683 -4.8683 -4.5997 -4.5997 1.5595 1.5595 1.6087 1.6087 4.0383 4.0383 4.1164 4.1164 6.3032 6.3032 6.3100 6.3100 7.2044 7.2044 7.2115 7.2115 8.3594 8.3594 8.3806 8.3806 9.3919 9.3919 9.3983 9.3983 k = 0.5000-0.0608 0.5694 ( 4340 PWs) bands (ev): -20.2001 -20.2001 -20.2001 -20.2001 -7.0388 -7.0388 -6.9883 -6.9883 -5.3733 -5.3733 -5.0405 -5.0405 -4.8810 -4.8810 -4.5970 -4.5970 1.5620 1.5620 1.6130 1.6130 4.0171 4.0171 4.0972 4.0972 6.3636 6.3636 6.3684 6.3684 7.1443 7.1443 7.1536 7.1536 8.3718 8.3718 8.3928 8.3928 9.4297 9.4297 9.4364 9.4364 k = 0.5000-0.0456 0.5801 ( 4340 PWs) bands (ev): -20.2001 -20.2001 -20.2001 -20.2001 -7.0395 -7.0395 -6.9877 -6.9877 -5.3759 -5.3759 -5.0281 -5.0281 -4.8927 -4.8927 -4.5949 -4.5949 1.5640 1.5640 1.6166 1.6166 4.0003 4.0003 4.0819 4.0819 6.4182 6.4182 6.4208 6.4208 7.0901 7.0901 7.1015 7.1015 8.3829 8.3829 8.4038 8.4038 9.4631 9.4631 9.4702 9.4702 k = 0.5000-0.0304 0.5909 ( 4352 PWs) bands (ev): -20.2001 -20.2001 -20.2001 -20.2001 -7.0400 -7.0400 -6.9872 -6.9872 -5.3777 -5.3777 -5.0176 -5.0176 -4.9026 -4.9026 -4.5935 -4.5935 1.5655 1.5655 1.6191 1.6191 3.9882 3.9882 4.0709 4.0709 6.4635 6.4635 6.4640 6.4640 7.0452 7.0452 7.0588 7.0588 8.3915 8.3915 8.4123 8.4123 9.4899 9.4899 9.4971 9.4971 k = 0.5000-0.0152 0.6016 ( 4350 PWs) bands (ev): -20.2001 -20.2001 -20.2001 -20.2001 -7.0402 -7.0402 -6.9870 -6.9870 -5.3788 -5.3788 -5.0103 -5.0103 -4.9096 -4.9096 -4.5926 -4.5926 1.5664 1.5664 1.6207 1.6207 3.9808 3.9808 4.0642 4.0642 6.4931 6.4931 6.4945 6.4945 7.0145 7.0145 7.0298 7.0298 8.3970 8.3970 8.4178 8.4178 9.5074 9.5074 9.5147 9.5147 k = 0.5000-0.0000 0.6124 ( 4348 PWs) bands (ev): -20.2001 -20.2001 -20.2001 -20.2001 -7.0403 -7.0403 -6.9869 -6.9869 -5.3792 -5.3792 -5.0077 -5.0077 -4.9122 -4.9122 -4.5923 -4.5923 1.5667 1.5667 1.6213 1.6213 3.9784 3.9784 4.0620 4.0620 6.5036 6.5036 6.5056 6.5056 7.0034 7.0034 7.0194 7.0194 8.3989 8.3989 8.4197 8.4197 9.5135 9.5135 9.5208 9.5208 k = 0.5000-0.0000 0.6124 ( 4348 PWs) bands (ev): -20.2001 -20.2001 -20.2001 -20.2001 -7.0403 -7.0403 -6.9869 -6.9869 -5.3792 -5.3792 -5.0077 -5.0077 -4.9122 -4.9122 -4.5923 -4.5923 1.5667 1.5667 1.6213 1.6213 3.9784 3.9784 4.0620 4.0620 6.5036 6.5036 6.5056 6.5056 7.0034 7.0034 7.0194 7.0194 8.3989 8.3989 8.4197 8.4197 9.5135 9.5135 9.5208 9.5208 k = 0.4904 0.0167 0.6124 ( 4353 PWs) bands (ev): -20.2024 -20.2024 -20.1978 -20.1978 -7.0405 -7.0405 -6.9866 -6.9866 -5.3790 -5.3790 -5.0090 -5.0090 -4.9109 -4.9109 -4.5924 -4.5924 1.5580 1.5580 1.6298 1.6298 3.9749 3.9749 4.0673 4.0673 6.4842 6.4842 6.5137 6.5137 7.0006 7.0006 7.0340 7.0340 8.3664 8.3664 8.4526 8.4526 9.5031 9.5031 9.5167 9.5167 k = 0.4808 0.0333 0.6124 ( 4349 PWs) bands (ev): -20.2045 -20.2045 -20.1957 -20.1957 -7.0411 -7.0411 -6.9859 -6.9859 -5.3784 -5.3784 -5.0127 -5.0127 -4.9075 -4.9075 -4.5929 -4.5929 1.5412 1.5412 1.6460 1.6460 3.9658 3.9658 4.0818 4.0818 6.4431 6.4431 6.5244 6.5244 7.0132 7.0132 7.0531 7.0531 8.3298 8.3298 8.4900 8.4900 9.4797 9.4797 9.5033 9.5033 k = 0.4712 0.0500 0.6124 ( 4339 PWs) bands (ev): -20.2064 -20.2064 -20.1938 -20.1938 -7.0419 -7.0419 -6.9850 -6.9850 -5.3775 -5.3775 -5.0181 -5.0181 -4.9024 -4.9024 -4.5936 -4.5936 1.5234 1.5234 1.6629 1.6629 3.9537 3.9537 4.1023 4.1023 6.3887 6.3887 6.5368 6.5368 7.0389 7.0389 7.0713 7.0713 8.2974 8.2974 8.5237 8.5237 9.4513 9.4513 9.4809 9.4809 k = 0.4615 0.0666 0.6124 ( 4337 PWs) bands (ev): -20.2082 -20.2082 -20.1920 -20.1920 -7.0427 -7.0427 -6.9838 -6.9838 -5.3763 -5.3763 -5.0244 -5.0244 -4.8965 -4.8965 -4.5945 -4.5945 1.5065 1.5065 1.6788 1.6788 3.9406 3.9406 4.1264 4.1264 6.3276 6.3276 6.5508 6.5508 7.0707 7.0707 7.0888 7.0888 8.2693 8.2693 8.5528 8.5528 9.4216 9.4216 9.4532 9.4532 k = 0.4519 0.0833 0.6124 ( 4335 PWs) bands (ev): -20.2098 -20.2098 -20.1904 -20.1904 -7.0437 -7.0437 -6.9826 -6.9826 -5.3749 -5.3749 -5.0311 -5.0311 -4.8903 -4.8903 -4.5956 -4.5956 1.4910 1.4910 1.6931 1.6931 3.9276 3.9276 4.1524 4.1524 6.2648 6.2648 6.5660 6.5660 7.0962 7.0962 7.1128 7.1128 8.2454 8.2454 8.5769 8.5769 9.3929 9.3929 9.4243 9.4243 k = 0.4423 0.0999 0.6124 ( 4340 PWs) bands (ev): -20.2113 -20.2113 -20.1889 -20.1889 -7.0446 -7.0446 -6.9814 -6.9814 -5.3734 -5.3734 -5.0379 -5.0379 -4.8841 -4.8841 -4.5968 -4.5968 1.4771 1.4771 1.7058 1.7058 3.9154 3.9154 4.1791 4.1791 6.2036 6.2036 6.5820 6.5820 7.1094 7.1094 7.1464 7.1464 8.2257 8.2257 8.5954 8.5954 9.3663 9.3663 9.3981 9.3981 k = 0.4327 0.1166 0.6124 ( 4346 PWs) bands (ev): -20.2125 -20.2125 -20.1877 -20.1877 -7.0455 -7.0455 -6.9802 -6.9802 -5.3718 -5.3718 -5.0443 -5.0443 -4.8782 -4.8782 -4.5980 -4.5980 1.4649 1.4649 1.7166 1.7166 3.9042 3.9042 4.2053 4.2053 6.1461 6.1461 6.5982 6.5982 7.1186 7.1186 7.1794 7.1794 8.2100 8.2100 8.6083 8.6083 9.3429 9.3429 9.3770 9.3770 k = 0.4231 0.1332 0.6124 ( 4344 PWs) bands (ev): -20.2136 -20.2136 -20.1866 -20.1866 -7.0463 -7.0463 -6.9792 -6.9792 -5.3703 -5.3703 -5.0501 -5.0501 -4.8729 -4.8729 -4.5992 -4.5992 1.4545 1.4545 1.7258 1.7258 3.8944 3.8944 4.2300 4.2300 6.0943 6.0943 6.6139 6.6139 7.1252 7.1252 7.2091 7.2091 8.1978 8.1978 8.6159 8.6159 9.3229 9.3229 9.3618 9.3618 k = 0.4135 0.1499 0.6124 ( 4348 PWs) bands (ev): -20.2145 -20.2145 -20.1857 -20.1857 -7.0470 -7.0470 -6.9783 -6.9783 -5.3689 -5.3689 -5.0552 -5.0552 -4.8684 -4.8684 -4.6003 -4.6003 1.4460 1.4460 1.7332 1.7332 3.8862 3.8862 4.2521 4.2521 6.0496 6.0496 6.6283 6.6283 7.1296 7.1296 7.2345 7.2345 8.1888 8.1888 8.6193 8.6193 9.3066 9.3066 9.3523 9.3523 k = 0.4038 0.1665 0.6124 ( 4346 PWs) bands (ev): -20.2152 -20.2152 -20.1850 -20.1850 -7.0475 -7.0475 -6.9775 -6.9775 -5.3677 -5.3677 -5.0593 -5.0593 -4.8647 -4.8647 -4.6012 -4.6012 1.4394 1.4394 1.7390 1.7390 3.8796 3.8796 4.2706 4.2706 6.0134 6.0134 6.6407 6.6407 7.1324 7.1324 7.2548 7.2548 8.1825 8.1825 8.6198 8.6198 9.2940 9.2940 9.3471 9.3471 k = 0.3942 0.1832 0.6124 ( 4352 PWs) bands (ev): -20.2157 -20.2157 -20.1845 -20.1845 -7.0479 -7.0479 -6.9770 -6.9770 -5.3668 -5.3668 -5.0623 -5.0623 -4.8620 -4.8620 -4.6019 -4.6019 1.4346 1.4346 1.7431 1.7431 3.8748 3.8748 4.2847 4.2847 5.9866 5.9866 6.6501 6.6501 7.1340 7.1340 7.2696 7.2696 8.1785 8.1785 8.6189 8.6189 9.2852 9.2852 9.3448 9.3448 k = 0.3846 0.1999 0.6124 ( 4352 PWs) bands (ev): -20.2160 -20.2160 -20.1842 -20.1842 -7.0481 -7.0481 -6.9767 -6.9767 -5.3662 -5.3662 -5.0641 -5.0641 -4.8603 -4.8603 -4.6023 -4.6023 1.4317 1.4317 1.7455 1.7455 3.8720 3.8720 4.2934 4.2934 5.9702 5.9702 6.6561 6.6561 7.1347 7.1347 7.2785 7.2785 8.1762 8.1762 8.6177 8.6177 9.2799 9.2799 9.3440 9.3440 k = 0.3750 0.2165 0.6124 ( 4354 PWs) bands (ev): -20.2161 -20.2161 -20.1841 -20.1841 -7.0482 -7.0482 -6.9766 -6.9766 -5.3660 -5.3660 -5.0648 -5.0648 -4.8598 -4.8598 -4.6025 -4.6025 1.4308 1.4308 1.7464 1.7464 3.8710 3.8710 4.2963 4.2963 5.9647 5.9647 6.6582 6.6582 7.1349 7.1349 7.2815 7.2815 8.1755 8.1755 8.6172 8.6172 9.2781 9.2781 9.3438 9.3438 k = 0.3750 0.2165 0.6124 ( 4354 PWs) bands (ev): -20.2161 -20.2161 -20.1841 -20.1841 -7.0482 -7.0482 -6.9766 -6.9766 -5.3660 -5.3660 -5.0648 -5.0648 -4.8598 -4.8598 -4.6025 -4.6025 1.4308 1.4308 1.7464 1.7464 3.8710 3.8710 4.2963 4.2963 5.9647 5.9647 6.6582 6.6582 7.1349 7.1349 7.2815 7.2815 8.1755 8.1755 8.6172 8.6172 9.2781 9.2781 9.3438 9.3438 k = 0.3654 0.2110 0.5967 ( 4354 PWs) bands (ev): -20.2184 -20.2184 -20.1817 -20.1817 -7.0516 -7.0516 -6.9725 -6.9725 -5.3697 -5.3697 -5.0504 -5.0504 -4.8735 -4.8735 -4.5995 -4.5995 1.4094 1.4094 1.7795 1.7795 3.8326 3.8326 4.2768 4.2768 6.0135 6.0135 6.7711 6.7711 7.0764 7.0764 7.1922 7.1922 8.2090 8.2090 8.5820 8.5820 9.3194 9.3194 9.3393 9.3393 k = 0.3558 0.2054 0.5810 ( 4356 PWs) bands (ev): -20.2210 -20.2210 -20.1792 -20.1792 -7.0552 -7.0552 -6.9681 -6.9681 -5.3726 -5.3726 -5.0365 -5.0365 -4.8871 -4.8871 -4.5972 -4.5972 1.3852 1.3852 1.8152 1.8152 3.7999 3.7999 4.2578 4.2578 6.0632 6.0632 6.8825 6.8825 7.0208 7.0208 7.1066 7.1066 8.2395 8.2395 8.5343 8.5343 9.3323 9.3323 9.3671 9.3671 k = 0.3462 0.1999 0.5653 ( 4346 PWs) bands (ev): -20.2236 -20.2236 -20.1765 -20.1765 -7.0589 -7.0589 -6.9635 -6.9635 -5.3748 -5.3748 -5.0233 -5.0233 -4.9001 -4.9001 -4.5955 -4.5955 1.3581 1.3581 1.8533 1.8533 3.7730 3.7730 4.2397 4.2397 6.1129 6.1129 6.9548 6.9548 7.0025 7.0025 7.0268 7.0268 8.2659 8.2659 8.4753 8.4753 9.3345 9.3345 9.4116 9.4116 k = 0.3365 0.1943 0.5496 ( 4358 PWs) bands (ev): -20.2264 -20.2264 -20.1738 -20.1738 -7.0626 -7.0626 -6.9585 -6.9585 -5.3762 -5.3762 -5.0112 -5.0112 -4.9124 -4.9124 -4.5943 -4.5943 1.3279 1.3279 1.8938 1.8938 3.7524 3.7524 4.2226 4.2226 6.1614 6.1614 6.9085 6.9085 6.9468 6.9468 7.1050 7.1050 8.2872 8.2872 8.4087 8.4087 9.3360 9.3360 9.3581 9.3581 k = 0.3269 0.1887 0.5339 ( 4354 PWs) bands (ev): -20.2292 -20.2292 -20.1709 -20.1709 -7.0665 -7.0665 -6.9532 -6.9532 -5.3770 -5.3770 -5.0011 -5.0011 -4.9229 -4.9229 -4.5938 -4.5938 1.2946 1.2946 1.9367 1.9367 3.7381 3.7381 4.2068 4.2068 6.2073 6.2073 6.8579 6.8579 6.8748 6.8748 7.2032 7.2032 8.3019 8.3019 8.3411 8.3411 9.2437 9.2437 9.3699 9.3699 k = 0.3173 0.1832 0.5182 ( 4352 PWs) bands (ev): -20.2322 -20.2322 -20.1679 -20.1679 -7.0705 -7.0705 -6.9476 -6.9476 -5.3771 -5.3771 -4.9945 -4.9945 -4.9301 -4.9301 -4.5938 -4.5938 1.2583 1.2583 1.9821 1.9821 3.7303 3.7303 4.1925 4.1925 6.2489 6.2489 6.8041 6.8041 6.8135 6.8135 7.2889 7.2889 8.2775 8.2775 8.3127 8.3127 9.1462 9.1462 9.4003 9.4003 k = 0.3077 0.1776 0.5025 ( 4339 PWs) bands (ev): -20.2352 -20.2352 -20.1648 -20.1648 -7.0745 -7.0745 -6.9416 -6.9416 -5.3765 -5.3765 -4.9936 -4.9936 -4.9319 -4.9319 -4.5944 -4.5944 1.2191 1.2191 2.0300 2.0300 3.7291 3.7291 4.1799 4.1799 6.2834 6.2834 6.7462 6.7462 6.7656 6.7656 7.3533 7.3533 8.2344 8.2344 8.3129 8.3129 9.0540 9.0540 9.4392 9.4392 k = 0.2981 0.1721 0.4868 ( 4359 PWs) bands (ev): -20.2383 -20.2383 -20.1617 -20.1617 -7.0787 -7.0787 -6.9354 -6.9354 -5.3753 -5.3753 -4.9988 -4.9988 -4.9278 -4.9278 -4.5955 -4.5955 1.1771 1.1771 2.0803 2.0803 3.7342 3.7342 4.1692 4.1692 6.3075 6.3075 6.6965 6.6965 6.7213 6.7213 7.3866 7.3866 8.2202 8.2202 8.3051 8.3051 8.9682 8.9682 9.4853 9.4853 k = 0.2885 0.1665 0.4711 ( 4357 PWs) bands (ev): -20.2415 -20.2415 -20.1585 -20.1585 -7.0828 -7.0828 -6.9288 -6.9288 -5.3735 -5.3735 -5.0080 -5.0080 -4.9199 -4.9199 -4.5971 -4.5971 1.1326 1.1326 2.1330 2.1330 3.7456 3.7456 4.1605 4.1605 6.3172 6.3172 6.6584 6.6584 6.6799 6.6799 7.3827 7.3827 8.2430 8.2430 8.2882 8.2882 8.8888 8.8888 9.5376 9.5376 k = 0.2788 0.1610 0.4554 ( 4361 PWs) bands (ev): -20.2447 -20.2447 -20.1553 -20.1553 -7.0871 -7.0871 -6.9219 -6.9219 -5.3711 -5.3711 -5.0192 -5.0192 -4.9102 -4.9102 -4.5992 -4.5992 1.0858 1.0858 2.1882 2.1882 3.7631 3.7631 4.1539 4.1539 6.3100 6.3100 6.6296 6.6296 6.6453 6.6453 7.3448 7.3448 8.2612 8.2612 8.3014 8.3014 8.8156 8.8156 9.5951 9.5951 k = 0.2692 0.1554 0.4397 ( 4367 PWs) bands (ev): -20.2479 -20.2479 -20.1520 -20.1520 -7.0913 -7.0913 -6.9147 -6.9147 -5.3682 -5.3682 -5.0313 -5.0313 -4.8997 -4.8997 -4.6018 -4.6018 1.0369 1.0369 2.2458 2.2458 3.7864 3.7864 4.1496 4.1496 6.2872 6.2872 6.5962 6.5962 6.6292 6.6292 7.2823 7.2823 8.2249 8.2249 8.3857 8.3857 8.7474 8.7474 9.6573 9.6573 k = 0.2596 0.1499 0.4240 ( 4363 PWs) bands (ev): -20.2512 -20.2512 -20.1487 -20.1487 -7.0956 -7.0956 -6.9072 -6.9072 -5.3648 -5.3648 -5.0439 -5.0439 -4.8890 -4.8890 -4.6048 -4.6048 0.9862 0.9862 2.3058 2.3058 3.8151 3.8151 4.1477 4.1477 6.2532 6.2532 6.5608 6.5608 6.6235 6.6235 7.2047 7.2047 8.1787 8.1787 8.4873 8.4873 8.6823 8.6823 9.7233 9.7233 k = 0.2500 0.1443 0.4082 ( 4335 PWs) bands (ev): -20.2545 -20.2545 -20.1454 -20.1454 -7.0998 -7.0998 -6.8995 -6.8995 -5.3610 -5.3610 -5.0566 -5.0566 -4.8783 -4.8783 -4.6082 -4.6082 0.9342 0.9342 2.3683 2.3683 3.8489 3.8489 4.1484 4.1484 6.2128 6.2128 6.5266 6.5266 6.6198 6.6198 7.1188 7.1188 8.1230 8.1230 8.5903 8.5903 8.6268 8.6268 9.7919 9.7919 k = 0.2404 0.1388 0.3925 ( 4351 PWs) bands (ev): -20.2578 -20.2578 -20.1420 -20.1420 -7.1040 -7.1040 -6.8916 -6.8916 -5.3568 -5.3568 -5.0693 -5.0693 -4.8677 -4.8677 -4.6121 -4.6121 0.8810 0.8810 2.4332 2.4332 3.8875 3.8875 4.1516 4.1516 6.1694 6.1694 6.4940 6.4940 6.6140 6.6140 7.0292 7.0292 8.0584 8.0584 8.5427 8.5427 8.7248 8.7248 9.8583 9.8583 k = 0.2308 0.1332 0.3768 ( 4347 PWs) bands (ev): -20.2610 -20.2610 -20.1387 -20.1387 -7.1082 -7.1082 -6.8835 -6.8835 -5.3522 -5.3522 -5.0818 -5.0818 -4.8574 -4.8574 -4.6162 -4.6162 0.8270 0.8270 2.5005 2.5005 3.9304 3.9304 4.1574 4.1574 6.1249 6.1249 6.4631 6.4631 6.6042 6.6042 6.9386 6.9386 7.9856 7.9856 8.4652 8.4652 8.8491 8.8491 9.8688 9.8688 k = 0.2212 0.1277 0.3611 ( 4351 PWs) bands (ev): -20.2643 -20.2643 -20.1354 -20.1354 -7.1124 -7.1124 -6.8751 -6.8751 -5.3473 -5.3473 -5.0942 -5.0942 -4.8472 -4.8472 -4.6207 -4.6207 0.7726 0.7726 2.5702 2.5702 3.9770 3.9770 4.1660 4.1660 6.0805 6.0805 6.4339 6.4339 6.5897 6.5897 6.8489 6.8489 7.9056 7.9056 8.3762 8.3762 8.9766 8.9766 9.8290 9.8290 k = 0.2115 0.1221 0.3454 ( 4345 PWs) bands (ev): -20.2675 -20.2675 -20.1322 -20.1322 -7.1165 -7.1165 -6.8667 -6.8667 -5.3421 -5.3421 -5.1063 -5.1063 -4.8374 -4.8374 -4.6255 -4.6255 0.7180 0.7180 2.6424 2.6424 4.0271 4.0271 4.1773 4.1773 6.0368 6.0368 6.4063 6.4063 6.5705 6.5705 6.7613 6.7613 7.8194 7.8194 8.2747 8.2747 9.1054 9.1054 9.8094 9.8094 k = 0.2019 0.1166 0.3297 ( 4349 PWs) bands (ev): -20.2706 -20.2706 -20.1290 -20.1290 -7.1205 -7.1205 -6.8582 -6.8582 -5.3367 -5.3367 -5.1181 -5.1181 -4.8278 -4.8278 -4.6304 -4.6304 0.6635 0.6635 2.7169 2.7169 4.0799 4.0799 4.1914 4.1914 5.9941 5.9941 6.3803 6.3803 6.5471 6.5471 6.6770 6.6770 7.7278 7.7278 8.1612 8.1612 9.2341 9.2341 9.8146 9.8146 k = 0.1923 0.1110 0.3140 ( 4353 PWs) bands (ev): -20.2737 -20.2737 -20.1258 -20.1258 -7.1244 -7.1244 -6.8496 -6.8496 -5.3312 -5.3312 -5.1296 -5.1296 -4.8185 -4.8185 -4.6356 -4.6356 0.6094 0.6094 2.7939 2.7939 4.1350 4.1350 4.2084 4.2084 5.9526 5.9526 6.3558 6.3558 6.5203 6.5203 6.5965 6.5965 7.6319 7.6319 8.0377 8.0377 9.3615 9.3615 9.8425 9.8425 k = 0.1827 0.1055 0.2983 ( 4353 PWs) bands (ev): -20.2767 -20.2767 -20.1227 -20.1227 -7.1281 -7.1281 -6.8410 -6.8410 -5.3255 -5.3255 -5.1408 -5.1408 -4.8095 -4.8095 -4.6410 -4.6410 0.5561 0.5561 2.8732 2.8732 4.1916 4.1916 4.2284 4.2284 5.9122 5.9122 6.3326 6.3326 6.4909 6.4909 6.5207 6.5207 7.5325 7.5325 7.9063 7.9063 9.4862 9.4862 9.8896 9.8896 k = 0.1731 0.0999 0.2826 ( 4367 PWs) bands (ev): -20.2797 -20.2797 -20.1198 -20.1198 -7.1318 -7.1318 -6.8324 -6.8324 -5.3198 -5.3198 -5.1515 -5.1515 -4.8008 -4.8008 -4.6464 -4.6464 0.5037 0.5037 2.9549 2.9549 4.2450 4.2450 4.2554 4.2554 5.8728 5.8728 6.3106 6.3106 6.4498 6.4498 6.4601 6.4601 7.4307 7.4307 7.7696 7.7696 9.6062 9.6062 9.9522 9.9522 k = 0.1635 0.0944 0.2669 ( 4361 PWs) bands (ev): -20.2825 -20.2825 -20.1168 -20.1168 -7.1353 -7.1353 -6.8240 -6.8240 -5.3141 -5.3141 -5.1619 -5.1619 -4.7924 -4.7924 -4.6519 -4.6519 0.4525 0.4525 3.0390 3.0390 4.2745 4.2745 4.3096 4.3096 5.8344 5.8344 6.2895 6.2895 6.3850 6.3850 6.4282 6.4282 7.3270 7.3270 7.6296 7.6296 9.7192 9.7192 10.0269 10.0269 k = 0.1538 0.0888 0.2512 ( 4361 PWs) bands (ev): -20.2853 -20.2853 -20.1140 -20.1140 -7.1387 -7.1387 -6.8156 -6.8156 -5.3084 -5.3084 -5.1718 -5.1718 -4.7843 -4.7843 -4.6574 -4.6574 0.4029 0.4029 3.1253 3.1253 4.3027 4.3027 4.3674 4.3674 5.7966 5.7966 6.2685 6.2685 6.3271 6.3271 6.3963 6.3963 7.2225 7.2225 7.4882 7.4882 9.8220 9.8220 10.1106 10.1106 k = 0.1442 0.0833 0.2355 ( 4365 PWs) bands (ev): -20.2879 -20.2879 -20.1114 -20.1114 -7.1419 -7.1419 -6.8075 -6.8075 -5.3029 -5.3029 -5.1813 -5.1813 -4.7765 -4.7765 -4.6629 -4.6629 0.3549 0.3549 3.2140 3.2140 4.3332 4.3332 4.4244 4.4244 5.7591 5.7591 6.2445 6.2445 6.2795 6.2795 6.3650 6.3650 7.1176 7.1176 7.3469 7.3469 9.9106 9.9106 10.2005 10.2005 k = 0.1346 0.0777 0.2198 ( 4361 PWs) bands (ev): -20.2904 -20.2904 -20.1088 -20.1088 -7.1450 -7.1450 -6.7995 -6.7995 -5.2974 -5.2974 -5.1903 -5.1903 -4.7690 -4.7690 -4.6683 -4.6683 0.3088 0.3088 3.3049 3.3049 4.3661 4.3661 4.4797 4.4797 5.7215 5.7215 6.2113 6.2113 6.2485 6.2485 6.3350 6.3350 7.0131 7.0131 7.2071 7.2071 9.9800 9.9800 10.2933 10.2933 k = 0.1250 0.0722 0.2041 ( 4377 PWs) bands (ev): -20.2928 -20.2928 -20.1064 -20.1064 -7.1478 -7.1478 -6.7919 -6.7919 -5.2921 -5.2921 -5.1988 -5.1988 -4.7620 -4.7620 -4.6735 -4.6735 0.2649 0.2649 3.3980 3.3980 4.4013 4.4013 4.5324 4.5324 5.6834 5.6834 6.1748 6.1748 6.2284 6.2284 6.3069 6.3069 6.9096 6.9096 7.0702 7.0702 10.0248 10.0248 10.3857 10.3857 k = 0.1154 0.0666 0.1884 ( 4381 PWs) bands (ev): -20.2951 -20.2951 -20.1041 -20.1041 -7.1505 -7.1505 -6.7845 -6.7845 -5.2871 -5.2871 -5.2068 -5.2068 -4.7552 -4.7552 -4.6786 -4.6786 0.2234 0.2234 3.4933 3.4933 4.4386 4.4386 4.5818 4.5818 5.6439 5.6439 6.1422 6.1422 6.2118 6.2118 6.2812 6.2812 6.8078 6.8078 6.9374 6.9374 10.0410 10.0410 10.4739 10.4739 k = 0.1058 0.0611 0.1727 ( 4377 PWs) bands (ev): -20.2972 -20.2972 -20.1019 -20.1019 -7.1530 -7.1530 -6.7776 -6.7776 -5.2823 -5.2823 -5.2142 -5.2142 -4.7489 -4.7489 -4.6835 -4.6835 0.1844 0.1844 3.5907 3.5907 4.4777 4.4777 4.6272 4.6272 5.6025 5.6025 6.1152 6.1152 6.1966 6.1966 6.2583 6.2583 6.7082 6.7082 6.8103 6.8103 10.0284 10.0284 10.5538 10.5538 k = 0.0962 0.0555 0.1570 ( 4375 PWs) bands (ev): -20.2991 -20.2991 -20.0999 -20.0999 -7.1553 -7.1553 -6.7710 -6.7710 -5.2778 -5.2778 -5.2210 -5.2210 -4.7429 -4.7429 -4.6882 -4.6882 0.1481 0.1481 3.6901 3.6901 4.5183 4.5183 4.6681 4.6681 5.5579 5.5579 6.0938 6.0938 6.1825 6.1825 6.2384 6.2384 6.6116 6.6116 6.6904 6.6904 9.9918 9.9918 10.6220 10.6220 k = 0.0865 0.0500 0.1413 ( 4379 PWs) bands (ev): -20.3009 -20.3009 -20.0981 -20.0981 -7.1574 -7.1574 -6.7650 -6.7650 -5.2736 -5.2736 -5.2273 -5.2273 -4.7375 -4.7375 -4.6925 -4.6925 0.1148 0.1148 3.7913 3.7913 4.5599 4.5599 4.7040 4.7040 5.5092 5.5092 6.0775 6.0775 6.1692 6.1692 6.2217 6.2217 6.5185 6.5185 6.5796 6.5796 9.9390 9.9390 10.6774 10.6774 k = 0.0769 0.0444 0.1256 ( 4377 PWs) bands (ev): -20.3025 -20.3025 -20.0965 -20.0965 -7.1593 -7.1593 -6.7594 -6.7594 -5.2698 -5.2698 -5.2330 -5.2330 -4.7324 -4.7324 -4.6965 -4.6965 0.0844 0.0844 3.8944 3.8944 4.6020 4.6020 4.7348 4.7348 5.4550 5.4550 6.0650 6.0650 6.1563 6.1563 6.2084 6.2084 6.4299 6.4299 6.4804 6.4804 9.8774 9.8774 10.7217 10.7217 k = 0.0673 0.0389 0.1099 ( 4375 PWs) bands (ev): -20.3039 -20.3039 -20.0950 -20.0950 -7.1609 -7.1609 -6.7544 -6.7544 -5.2664 -5.2664 -5.2380 -5.2380 -4.7279 -4.7279 -4.7001 -4.7001 0.0573 0.0573 3.9990 3.9990 4.6439 4.6439 4.7606 4.7606 5.3942 5.3942 6.0555 6.0555 6.1426 6.1426 6.1988 6.1988 6.3464 6.3464 6.3954 6.3954 9.8131 9.8131 10.7575 10.7575 k = 0.0577 0.0333 0.0942 ( 4361 PWs) bands (ev): -20.3051 -20.3051 -20.0937 -20.0937 -7.1624 -7.1624 -6.7500 -6.7500 -5.2634 -5.2634 -5.2424 -5.2424 -4.7239 -4.7239 -4.7033 -4.7033 0.0336 0.0336 4.1050 4.1050 4.6847 4.6847 4.7816 4.7816 5.3258 5.3258 6.0477 6.0477 6.1259 6.1259 6.1936 6.1936 6.2691 6.2691 6.3274 6.3274 9.7504 9.7504 10.7868 10.7868 k = 0.0481 0.0278 0.0785 ( 4361 PWs) bands (ev): -20.3062 -20.3062 -20.0926 -20.0926 -7.1636 -7.1636 -6.7462 -6.7462 -5.2608 -5.2608 -5.2462 -5.2462 -4.7205 -4.7205 -4.7060 -4.7060 0.0133 0.0133 4.2120 4.2120 4.7232 4.7232 4.7983 4.7983 5.2494 5.2494 6.0412 6.0412 6.1046 6.1046 6.1925 6.1925 6.1994 6.1994 6.2779 6.2779 9.6926 9.6926 10.8105 10.8105 k = 0.0385 0.0222 0.0628 ( 4355 PWs) bands (ev): -20.3071 -20.3071 -20.0917 -20.0917 -7.1646 -7.1646 -6.7431 -6.7431 -5.2586 -5.2586 -5.2492 -5.2492 -4.7176 -4.7176 -4.7083 -4.7083 -0.0035 -0.0035 4.3197 4.3197 4.7579 4.7579 4.8111 4.8111 5.1655 5.1655 6.0355 6.0355 6.0801 6.0801 6.1387 6.1387 6.1948 6.1948 6.2455 6.2455 9.6422 9.6422 10.8292 10.8292 k = 0.0288 0.0167 0.0471 ( 4351 PWs) bands (ev): -20.3078 -20.3078 -20.0910 -20.0910 -7.1654 -7.1654 -6.7406 -6.7406 -5.2570 -5.2570 -5.2517 -5.2517 -4.7154 -4.7154 -4.7101 -4.7101 -0.0166 -0.0166 4.4273 4.4273 4.7872 4.7872 4.8208 4.8208 5.0753 5.0753 6.0309 6.0309 6.0565 6.0565 6.0889 6.0889 6.1987 6.1987 6.2259 6.2259 9.6011 9.6011 10.8434 10.8434 k = 0.0192 0.0111 0.0314 ( 4327 PWs) bands (ev): -20.3083 -20.3083 -20.0905 -20.0905 -7.1660 -7.1660 -6.7388 -6.7388 -5.2558 -5.2558 -5.2534 -5.2534 -4.7138 -4.7138 -4.7115 -4.7115 -0.0261 -0.0261 4.5333 4.5333 4.8088 4.8088 4.8282 4.8282 4.9810 4.9810 6.0273 6.0273 6.0377 6.0377 6.0516 6.0516 6.2027 6.2027 6.2145 6.2145 9.5708 9.5708 10.8533 10.8533 k = 0.0096 0.0056 0.0157 ( 4301 PWs) bands (ev): -20.3085 -20.3085 -20.0902 -20.0902 -7.1663 -7.1663 -6.7377 -6.7377 -5.2550 -5.2550 -5.2544 -5.2544 -4.7128 -4.7128 -4.7122 -4.7122 -0.0317 -0.0317 4.6329 4.6329 4.8202 4.8202 4.8343 4.8343 4.8886 4.8886 6.0236 6.0236 6.0273 6.0273 6.0284 6.0284 6.2057 6.2057 6.2086 6.2086 9.5521 9.5521 10.8591 10.8591 k = 0.0000 0.0000 0.0000 ( 4285 PWs) bands (ev): -20.3086 -20.3086 -20.0901 -20.0901 -7.1664 -7.1664 -6.7374 -6.7374 -5.2548 -5.2548 -5.2548 -5.2548 -4.7125 -4.7125 -4.7125 -4.7125 -0.0336 -0.0336 4.6922 4.6922 4.8177 4.8177 4.8371 4.8371 4.8373 4.8373 6.0206 6.0206 6.0206 6.0206 6.0256 6.0256 6.2067 6.2067 6.2068 6.2068 9.5458 9.5458 10.8610 10.8610 k = 0.0000 0.0000 0.0000 ( 4285 PWs) bands (ev): -20.3086 -20.3086 -20.0901 -20.0901 -7.1664 -7.1664 -6.7374 -6.7374 -5.2548 -5.2548 -5.2548 -5.2548 -4.7125 -4.7125 -4.7125 -4.7125 -0.0336 -0.0336 4.6922 4.6922 4.8177 4.8177 4.8371 4.8371 4.8373 4.8373 6.0206 6.0206 6.0206 6.0206 6.0256 6.0256 6.2067 6.2067 6.2068 6.2068 9.5458 9.5458 10.8610 10.8610 k = 0.0156 0.0090 0.0064 ( 4309 PWs) bands (ev): -20.3085 -20.3085 -20.0902 -20.0902 -7.1663 -7.1663 -6.7377 -6.7377 -5.2551 -5.2551 -5.2544 -5.2544 -4.7129 -4.7129 -4.7122 -4.7122 -0.0317 -0.0317 4.6337 4.6337 4.8197 4.8197 4.8335 4.8335 4.8892 4.8892 6.0248 6.0248 6.0264 6.0264 6.0279 6.0279 6.2063 6.2063 6.2079 6.2079 9.5521 9.5521 10.8591 10.8591 k = 0.0312 0.0180 0.0128 ( 4321 PWs) bands (ev): -20.3083 -20.3083 -20.0905 -20.0905 -7.1660 -7.1660 -6.7388 -6.7388 -5.2559 -5.2559 -5.2533 -5.2533 -4.7139 -4.7139 -4.7113 -4.7113 -0.0261 -0.0261 4.5358 4.5358 4.8097 4.8097 4.8226 4.8226 4.9836 4.9836 6.0284 6.0284 6.0436 6.0436 6.0442 6.0442 6.2054 6.2054 6.2116 6.2116 9.5705 9.5705 10.8533 10.8533 k = 0.0469 0.0271 0.0191 ( 4351 PWs) bands (ev): -20.3078 -20.3078 -20.0910 -20.0910 -7.1654 -7.1654 -6.7406 -6.7406 -5.2573 -5.2573 -5.2513 -5.2513 -4.7157 -4.7157 -4.7098 -4.7098 -0.0168 -0.0168 4.4322 4.4322 4.7927 4.7927 4.8052 4.8052 5.0811 5.0811 6.0333 6.0333 6.0710 6.0710 6.0716 6.0716 6.2055 6.2055 6.2183 6.2183 9.6006 9.6006 10.8435 10.8435 k = 0.0625 0.0361 0.0255 ( 4357 PWs) bands (ev): -20.3071 -20.3071 -20.0917 -20.0917 -7.1647 -7.1647 -6.7430 -6.7430 -5.2592 -5.2592 -5.2487 -5.2487 -4.7182 -4.7182 -4.7078 -4.7078 -0.0038 -0.0038 4.3274 4.3274 4.7702 4.7702 4.7823 4.7823 5.1748 5.1748 6.0413 6.0413 6.1061 6.1061 6.1075 6.1075 6.2092 6.2092 6.2293 6.2293 9.6412 9.6412 10.8292 10.8292 k = 0.0781 0.0451 0.0319 ( 4354 PWs) bands (ev): -20.3062 -20.3062 -20.0926 -20.0926 -7.1637 -7.1637 -6.7461 -6.7461 -5.2616 -5.2616 -5.2453 -5.2453 -4.7213 -4.7213 -4.7052 -4.7052 0.0128 0.0128 4.2226 4.2226 4.7432 4.7432 4.7551 4.7551 5.2607 5.2607 6.0536 6.0536 6.1447 6.1447 6.1478 6.1478 6.2218 6.2218 6.2478 6.2478 9.6911 9.6911 10.8101 10.8101 k = 0.0938 0.0541 0.0383 ( 4354 PWs) bands (ev): -20.3052 -20.3052 -20.0937 -20.0937 -7.1624 -7.1624 -6.7499 -6.7499 -5.2644 -5.2644 -5.2413 -5.2413 -4.7251 -4.7251 -4.7022 -4.7022 0.0329 0.0329 4.1182 4.1182 4.7128 4.7128 4.7245 4.7245 5.3347 5.3347 6.0712 6.0712 6.1793 6.1793 6.1857 6.1857 6.2527 6.2527 6.2799 6.2799 9.7487 9.7487 10.7859 10.7859 k = 0.1094 0.0631 0.0447 ( 4357 PWs) bands (ev): -20.3039 -20.3039 -20.0949 -20.0949 -7.1610 -7.1610 -6.7542 -6.7542 -5.2677 -5.2677 -5.2366 -5.2366 -4.7294 -4.7294 -4.6987 -4.6987 0.0565 0.0565 4.0145 4.0145 4.6801 4.6801 4.6917 4.6917 5.3927 5.3927 6.0930 6.0930 6.2050 6.2050 6.2233 6.2233 6.3044 6.3044 6.3297 6.3297 9.8119 9.8119 10.7559 10.7559 k = 0.1250 0.0722 0.0510 ( 4363 PWs) bands (ev): -20.3025 -20.3025 -20.0964 -20.0964 -7.1594 -7.1594 -6.7592 -6.7592 -5.2713 -5.2713 -5.2312 -5.2312 -4.7342 -4.7342 -4.6949 -4.6949 0.0833 0.0833 3.9114 3.9114 4.6459 4.6459 4.6574 4.6574 5.4325 5.4325 6.1157 6.1157 6.2243 6.2243 6.2740 6.2740 6.3691 6.3691 6.3934 6.3934 9.8784 9.8784 10.7199 10.7199 k = 0.1406 0.0812 0.0574 ( 4378 PWs) bands (ev): -20.3010 -20.3010 -20.0980 -20.0980 -7.1575 -7.1575 -6.7646 -6.7646 -5.2753 -5.2753 -5.2253 -5.2253 -4.7396 -4.7396 -4.6906 -4.6906 0.1133 0.1133 3.8091 3.8091 4.6108 4.6108 4.6223 4.6223 5.4544 5.4544 6.1364 6.1364 6.2410 6.2410 6.3455 6.3455 6.4417 6.4417 6.4664 6.4664 9.9450 9.9450 10.6779 10.6779 k = 0.1562 0.0902 0.0638 ( 4375 PWs) bands (ev): -20.2992 -20.2992 -20.0998 -20.0998 -7.1555 -7.1555 -6.7706 -6.7706 -5.2795 -5.2795 -5.2189 -5.2189 -4.7453 -4.7453 -4.6861 -4.6861 0.1464 0.1464 3.7077 3.7077 4.5754 4.5754 4.5871 4.5871 5.4614 5.4614 6.1552 6.1552 6.2572 6.2572 6.4370 6.4370 6.5198 6.5198 6.5459 6.5459 10.0075 10.0075 10.6310 10.6310 k = 0.1719 0.0992 0.0702 ( 4375 PWs) bands (ev): -20.2973 -20.2973 -20.1017 -20.1017 -7.1532 -7.1532 -6.7770 -6.7770 -5.2839 -5.2839 -5.2121 -5.2121 -4.7514 -4.7514 -4.6814 -4.6814 0.1823 0.1823 3.6071 3.6071 4.5403 4.5403 4.5523 4.5523 5.4573 5.4573 6.1734 6.1734 6.2735 6.2735 6.5446 6.5446 6.6024 6.6024 6.6304 6.6304 10.0586 10.0586 10.5832 10.5832 k = 0.1875 0.1083 0.0765 ( 4372 PWs) bands (ev): -20.2953 -20.2953 -20.1038 -20.1038 -7.1508 -7.1508 -6.7839 -6.7839 -5.2885 -5.2885 -5.2048 -5.2048 -4.7578 -4.7578 -4.6765 -4.6765 0.2210 0.2210 3.5073 3.5073 4.5058 4.5058 4.5181 4.5181 5.4460 5.4460 6.1918 6.1918 6.2905 6.2905 6.6645 6.6645 6.6887 6.6887 6.7190 6.7190 10.0865 10.0865 10.5432 10.5432 k = 0.2031 0.1173 0.0829 ( 4363 PWs) bands (ev): -20.2931 -20.2931 -20.1060 -20.1060 -7.1481 -7.1481 -6.7910 -6.7910 -5.2932 -5.2932 -5.1972 -5.1972 -4.7645 -4.7645 -4.6715 -4.6715 0.2623 0.2623 3.4085 3.4085 4.4721 4.4721 4.4849 4.4849 5.4303 5.4303 6.2109 6.2109 6.3081 6.3081 6.7773 6.7773 6.7945 6.7945 6.8110 6.8110 10.0772 10.0772 10.5126 10.5126 k = 0.2188 0.1263 0.0893 ( 4351 PWs) bands (ev): -20.2909 -20.2909 -20.1083 -20.1083 -7.1453 -7.1453 -6.7985 -6.7985 -5.2980 -5.2980 -5.1893 -5.1893 -4.7713 -4.7713 -4.6664 -4.6664 0.3059 0.3059 3.3106 3.3106 4.4395 4.4395 4.4528 4.4528 5.4127 5.4127 6.2308 6.2308 6.3264 6.3264 6.8692 6.8692 6.9057 6.9057 6.9309 6.9309 10.0268 10.0268 10.4598 10.4598 k = 0.2344 0.1353 0.0957 ( 4351 PWs) bands (ev): -20.2885 -20.2885 -20.1108 -20.1108 -7.1424 -7.1424 -6.8062 -6.8062 -5.3028 -5.3028 -5.1812 -5.1812 -4.7783 -4.7783 -4.6613 -4.6613 0.3518 0.3518 3.2137 3.2137 4.4082 4.4082 4.4222 4.4222 5.3946 5.3946 6.2515 6.2515 6.3453 6.3453 6.9628 6.9628 7.0027 7.0027 7.0734 7.0734 9.9464 9.9464 10.3877 10.3877 k = 0.2500 0.1443 0.1021 ( 4360 PWs) bands (ev): -20.2860 -20.2860 -20.1133 -20.1133 -7.1393 -7.1393 -6.8141 -6.8141 -5.3075 -5.3075 -5.1729 -5.1729 -4.7854 -4.7854 -4.6562 -4.6562 0.3997 0.3997 3.1180 3.1180 4.3784 4.3784 4.3930 4.3930 5.3773 5.3773 6.2729 6.2729 6.3647 6.3647 7.0580 7.0580 7.1015 7.1015 7.2206 7.2206 9.8489 9.8489 10.3096 10.3096 k = 0.2656 0.1534 0.1084 ( 4357 PWs) bands (ev): -20.2834 -20.2834 -20.1159 -20.1159 -7.1360 -7.1360 -6.8221 -6.8221 -5.3122 -5.3122 -5.1646 -5.1646 -4.7924 -4.7924 -4.6512 -4.6512 0.4494 0.4494 3.0235 3.0235 4.3501 4.3501 4.3654 4.3654 5.3616 5.3616 6.2948 6.2948 6.3845 6.3845 7.1542 7.1542 7.2016 7.2016 7.3715 7.3715 9.7430 9.7430 10.2286 10.2286 k = 0.2812 0.1624 0.1148 ( 4345 PWs) bands (ev): -20.2808 -20.2808 -20.1186 -20.1186 -7.1327 -7.1327 -6.8302 -6.8302 -5.3167 -5.3167 -5.1562 -5.1562 -4.7994 -4.7994 -4.6463 -4.6463 0.5006 0.5006 2.9304 2.9304 4.3235 4.3235 4.3395 4.3395 5.3480 5.3480 6.3172 6.3172 6.4046 6.4046 7.2510 7.2510 7.3025 7.3025 7.5255 7.5255 9.6343 9.6343 10.1462 10.1462 k = 0.2969 0.1714 0.1212 ( 4344 PWs) bands (ev): -20.2782 -20.2782 -20.1213 -20.1213 -7.1292 -7.1292 -6.8382 -6.8382 -5.3211 -5.3211 -5.1479 -5.1479 -4.8063 -4.8063 -4.6416 -4.6416 0.5533 0.5533 2.8389 2.8389 4.2985 4.2985 4.3154 4.3154 5.3367 5.3367 6.3398 6.3398 6.4247 6.4247 7.3478 7.3478 7.4037 7.4037 7.6814 7.6814 9.5263 9.5263 10.0637 10.0637 k = 0.3125 0.1804 0.1276 ( 4344 PWs) bands (ev): -20.2755 -20.2755 -20.1240 -20.1240 -7.1257 -7.1257 -6.8462 -6.8462 -5.3253 -5.3253 -5.1398 -5.1398 -4.8130 -4.8130 -4.6371 -4.6371 0.6070 0.6070 2.7491 2.7491 4.2753 4.2753 4.2930 4.2930 5.3280 5.3280 6.3624 6.3624 6.4447 6.4447 7.4440 7.4440 7.5046 7.5046 7.8383 7.8383 9.4221 9.4221 9.9819 9.9819 k = 0.3281 0.1894 0.1340 ( 4326 PWs) bands (ev): -20.2728 -20.2728 -20.1267 -20.1267 -7.1221 -7.1221 -6.8540 -6.8540 -5.3293 -5.3293 -5.1319 -5.1319 -4.8195 -4.8195 -4.6328 -4.6328 0.6616 0.6616 2.6615 2.6615 4.2539 4.2539 4.2723 4.2723 5.3217 5.3217 6.3847 6.3847 6.4645 6.4645 7.5391 7.5391 7.6046 7.6046 7.9946 7.9946 9.3246 9.3246 9.9019 9.9019 k = 0.3438 0.1985 0.1403 ( 4338 PWs) bands (ev): -20.2702 -20.2702 -20.1294 -20.1294 -7.1186 -7.1186 -6.8616 -6.8616 -5.3330 -5.3330 -5.1242 -5.1242 -4.8257 -4.8257 -4.6288 -4.6288 0.7166 0.7166 2.5762 2.5762 4.2344 4.2344 4.2535 4.2535 5.3179 5.3179 6.4065 6.4065 6.4836 6.4836 7.6323 7.6323 7.7030 7.7030 8.1475 8.1475 9.2373 9.2373 9.8243 9.8243 k = 0.3594 0.2075 0.1467 ( 4350 PWs) bands (ev): -20.2677 -20.2677 -20.1319 -20.1319 -7.1151 -7.1151 -6.8689 -6.8689 -5.3365 -5.3365 -5.1170 -5.1170 -4.8317 -4.8317 -4.6251 -4.6251 0.7717 0.7717 2.4937 2.4937 4.2166 4.2166 4.2365 4.2365 5.3162 5.3162 6.4275 6.4275 6.5021 6.5021 7.7229 7.7229 7.7988 7.7988 8.2924 8.2924 9.1657 9.1657 9.7500 9.7500 k = 0.3750 0.2165 0.1531 ( 4362 PWs) bands (ev): -20.2653 -20.2653 -20.1344 -20.1344 -7.1116 -7.1116 -6.8758 -6.8758 -5.3396 -5.3396 -5.1102 -5.1102 -4.8372 -4.8372 -4.6217 -4.6217 0.8263 0.8263 2.4146 2.4146 4.2007 4.2007 4.2214 4.2214 5.3163 5.3163 6.4474 6.4474 6.5194 6.5194 7.8099 7.8099 7.8913 7.8913 8.4204 8.4204 9.1192 9.1192 9.6796 9.6796 k = 0.3906 0.2255 0.1595 ( 4362 PWs) bands (ev): -20.2630 -20.2630 -20.1367 -20.1367 -7.1084 -7.1084 -6.8822 -6.8822 -5.3424 -5.3424 -5.1039 -5.1039 -4.8423 -4.8423 -4.6187 -4.6187 0.8798 0.8798 2.3394 2.3394 4.1867 4.1867 4.2080 4.2080 5.3179 5.3179 6.4659 6.4659 6.5355 6.5355 7.8923 7.8923 7.9791 7.9791 8.5161 8.5161 9.1129 9.1129 9.6141 9.6141 k = 0.4062 0.2345 0.1659 ( 4362 PWs) bands (ev): -20.2609 -20.2609 -20.1388 -20.1388 -7.1053 -7.1053 -6.8880 -6.8880 -5.3449 -5.3449 -5.0982 -5.0982 -4.8469 -4.8469 -4.6160 -4.6160 0.9313 0.9313 2.2690 2.2690 4.1745 4.1745 4.1964 4.1964 5.3205 5.3205 6.4827 6.4827 6.5501 6.5501 7.9689 7.9689 8.0611 8.0611 8.5658 8.5658 9.1603 9.1603 9.5544 9.5544 k = 0.4219 0.2436 0.1722 ( 4362 PWs) bands (ev): -20.2591 -20.2591 -20.1407 -20.1407 -7.1026 -7.1026 -6.8931 -6.8931 -5.3470 -5.3470 -5.0932 -5.0932 -4.8509 -4.8509 -4.6137 -4.6137 0.9797 0.9797 2.2046 2.2046 4.1642 4.1642 4.1867 4.1867 5.3237 5.3237 6.4975 6.4975 6.5630 6.5630 8.0382 8.0382 8.1355 8.1355 8.5743 8.5743 9.2546 9.2546 9.5021 9.5021 k = 0.4375 0.2526 0.1786 ( 4362 PWs) bands (ev): -20.2575 -20.2575 -20.1423 -20.1423 -7.1002 -7.1002 -6.8975 -6.8975 -5.3488 -5.3488 -5.0890 -5.0890 -4.8543 -4.8543 -4.6118 -4.6118 1.0236 1.0236 2.1476 2.1476 4.1558 4.1558 4.1787 4.1787 5.3270 5.3270 6.5100 6.5100 6.5738 6.5738 8.0989 8.0989 8.2008 8.2008 8.5608 8.5608 9.3673 9.3673 9.4656 9.4656 k = 0.4531 0.2616 0.1850 ( 4362 PWs) bands (ev): -20.2562 -20.2562 -20.1437 -20.1437 -7.0983 -7.0983 -6.9010 -6.9010 -5.3502 -5.3502 -5.0857 -5.0857 -4.8570 -4.8570 -4.6103 -4.6103 1.0612 1.0612 2.0998 2.0998 4.1493 4.1493 4.1725 4.1725 5.3301 5.3301 6.5201 6.5201 6.5825 6.5825 8.1489 8.1489 8.2548 8.2548 8.5408 8.5408 9.3994 9.3994 9.4835 9.4835 k = 0.4688 0.2706 0.1914 ( 4362 PWs) bands (ev): -20.2552 -20.2552 -20.1446 -20.1446 -7.0968 -7.0968 -6.9036 -6.9036 -5.3512 -5.3512 -5.0832 -5.0832 -4.8590 -4.8590 -4.6093 -4.6093 1.0904 1.0904 2.0634 2.0634 4.1446 4.1446 4.1681 4.1681 5.3326 5.3326 6.5274 6.5274 6.5888 6.5888 8.1866 8.1866 8.2954 8.2954 8.5225 8.5225 9.3769 9.3769 9.4554 9.4554 k = 0.4844 0.2797 0.1977 ( 4362 PWs) bands (ev): -20.2546 -20.2546 -20.1452 -20.1452 -7.0959 -7.0959 -6.9052 -6.9052 -5.3518 -5.3518 -5.0817 -5.0817 -4.8602 -4.8602 -4.6086 -4.6086 1.1090 1.1090 2.0404 2.0404 4.1418 4.1418 4.1654 4.1654 5.3342 5.3342 6.5319 6.5319 6.5926 6.5926 8.2101 8.2101 8.3207 8.3207 8.5102 8.5102 9.3604 9.3604 9.4378 9.4378 k = 0.5000 0.2887 0.2041 ( 4338 PWs) bands (ev): -20.2544 -20.2544 -20.1454 -20.1454 -7.0956 -7.0956 -6.9057 -6.9057 -5.3520 -5.3520 -5.0812 -5.0812 -4.8606 -4.8606 -4.6084 -4.6084 1.1154 1.1154 2.0325 2.0325 4.1409 4.1409 4.1645 4.1645 5.3348 5.3348 6.5334 6.5334 6.5939 6.5939 8.2182 8.2182 8.3293 8.3293 8.5059 8.5059 9.3546 9.3546 9.4319 9.4319 k = 0.5000 0.2887 0.2041 ( 4338 PWs) bands (ev): -20.2544 -20.2544 -20.1454 -20.1454 -7.0956 -7.0956 -6.9057 -6.9057 -5.3520 -5.3520 -5.0812 -5.0812 -4.8606 -4.8606 -4.6084 -4.6084 1.1154 1.1154 2.0325 2.0325 4.1409 4.1409 4.1645 4.1645 5.3348 5.3348 6.5334 6.5334 6.5939 6.5939 8.2182 8.2182 8.3293 8.3293 8.5059 8.5059 9.3546 9.3546 9.4319 9.4319 k = 0.5054 0.2730 0.2130 ( 4358 PWs) bands (ev): -20.2543 -20.2543 -20.1455 -20.1455 -7.0955 -7.0955 -6.9059 -6.9059 -5.3522 -5.3522 -5.0807 -5.0807 -4.8610 -4.8610 -4.6083 -4.6083 1.1160 1.1160 2.0326 2.0326 4.1382 4.1382 4.1621 4.1621 5.3430 5.3430 6.5340 6.5340 6.5944 6.5944 8.2101 8.2101 8.3182 8.3182 8.5235 8.5235 9.3506 9.3506 9.4278 9.4278 k = 0.5109 0.2573 0.2219 ( 4366 PWs) bands (ev): -20.2541 -20.2541 -20.1458 -20.1458 -7.0952 -7.0952 -6.9065 -6.9065 -5.3527 -5.3527 -5.0793 -5.0793 -4.8620 -4.8620 -4.6080 -4.6080 1.1180 1.1180 2.0329 2.0329 4.1273 4.1273 4.1584 4.1584 5.3671 5.3671 6.5360 6.5360 6.5960 6.5960 8.1829 8.1829 8.2998 8.2998 8.5641 8.5641 9.3360 9.3360 9.4190 9.4190 k = 0.5163 0.2416 0.2307 ( 4368 PWs) bands (ev): -20.2536 -20.2536 -20.1463 -20.1463 -7.0947 -7.0947 -6.9074 -6.9074 -5.3537 -5.3537 -5.0769 -5.0769 -4.8638 -4.8638 -4.6075 -4.6075 1.1213 1.1213 2.0332 2.0332 4.1055 4.1055 4.1574 4.1574 5.4055 5.4055 6.5388 6.5388 6.5988 6.5988 8.1370 8.1370 8.2884 8.2884 8.6135 8.6135 9.3059 9.3059 9.4123 9.4123 k = 0.5217 0.2259 0.2396 ( 4372 PWs) bands (ev): -20.2529 -20.2529 -20.1469 -20.1469 -7.0940 -7.0940 -6.9087 -6.9087 -5.3549 -5.3549 -5.0737 -5.0737 -4.8662 -4.8662 -4.6068 -4.6068 1.1259 1.1259 2.0335 2.0335 4.0758 4.0758 4.1585 4.1585 5.4561 5.4561 6.5422 6.5422 6.6033 6.6033 8.0795 8.0795 8.2834 8.2834 8.6653 8.6653 9.2606 9.2606 9.4103 9.4103 k = 0.5272 0.2102 0.2485 ( 4370 PWs) bands (ev): -20.2521 -20.2521 -20.1478 -20.1478 -7.0931 -7.0931 -6.9104 -6.9104 -5.3564 -5.3564 -5.0697 -5.0697 -4.8693 -4.8693 -4.6060 -4.6060 1.1319 1.1319 2.0334 2.0334 4.0411 4.0411 4.1607 4.1607 5.5164 5.5164 6.5454 6.5454 6.6101 6.6101 8.0162 8.0162 8.2815 8.2815 8.7172 8.7172 9.2047 9.2047 9.4115 9.4115 k = 0.5326 0.1945 0.2574 ( 4366 PWs) bands (ev): -20.2511 -20.2511 -20.1488 -20.1488 -7.0920 -7.0920 -6.9125 -6.9125 -5.3581 -5.3581 -5.0651 -5.0651 -4.8728 -4.8728 -4.6050 -4.6050 1.1392 1.1392 2.0328 2.0328 4.0038 4.0038 4.1638 4.1638 5.5840 5.5840 6.5479 6.5479 6.6195 6.6195 7.9500 7.9500 8.2813 8.2813 8.7681 8.7681 9.1427 9.1427 9.4144 9.4144 k = 0.5380 0.1789 0.2662 ( 4358 PWs) bands (ev): -20.2499 -20.2499 -20.1500 -20.1500 -7.0906 -7.0906 -6.9148 -6.9148 -5.3600 -5.3600 -5.0600 -5.0600 -4.8767 -4.8767 -4.6040 -4.6040 1.1478 1.1478 2.0312 2.0312 3.9661 3.9661 4.1676 4.1676 5.6568 5.6568 6.5494 6.5494 6.6321 6.6321 7.8821 7.8821 8.2819 8.2819 8.8174 8.8174 9.0788 9.0788 9.4178 9.4178 k = 0.5435 0.1632 0.2751 ( 4354 PWs) bands (ev): -20.2485 -20.2485 -20.1514 -20.1514 -7.0891 -7.0891 -6.9176 -6.9176 -5.3619 -5.3619 -5.0545 -5.0545 -4.8809 -4.8809 -4.6029 -4.6029 1.1578 1.1578 2.0285 2.0285 3.9294 3.9294 4.1721 4.1721 5.7326 5.7326 6.5503 6.5503 6.6478 6.6478 7.8133 7.8133 8.2830 8.2830 8.8629 8.8629 9.0179 9.0179 9.4210 9.4210 k = 0.5489 0.1475 0.2840 ( 4358 PWs) bands (ev): -20.2470 -20.2470 -20.1530 -20.1530 -7.0873 -7.0873 -6.9206 -6.9206 -5.3638 -5.3638 -5.0488 -5.0488 -4.8852 -4.8852 -4.6018 -4.6018 1.1692 1.1692 2.0242 2.0242 3.8949 3.8949 4.1771 4.1771 5.8089 5.8089 6.5513 6.5513 6.6665 6.6665 7.7437 7.7437 8.2842 8.2842 8.8923 8.8923 8.9752 8.9752 9.4234 9.4234 k = 0.5543 0.1318 0.2929 ( 4357 PWs) bands (ev): -20.2453 -20.2453 -20.1547 -20.1547 -7.0854 -7.0854 -6.9239 -6.9239 -5.3656 -5.3656 -5.0432 -5.0432 -4.8895 -4.8895 -4.6008 -4.6008 1.1820 1.1820 2.0179 2.0179 3.8638 3.8638 4.1827 4.1827 5.8834 5.8834 6.5539 6.5539 6.6881 6.6881 7.6733 7.6733 8.2853 8.2853 8.8688 8.8688 8.9893 8.9893 9.4244 9.4244 k = 0.5598 0.1161 0.3017 ( 4365 PWs) bands (ev): -20.2434 -20.2434 -20.1566 -20.1566 -7.0832 -7.0832 -6.9275 -6.9275 -5.3673 -5.3673 -5.0379 -5.0379 -4.8936 -4.8936 -4.5998 -4.5998 1.1961 1.1961 2.0094 2.0094 3.8368 3.8368 4.1888 4.1888 5.9526 5.9526 6.5605 6.5605 6.7124 6.7124 7.6020 7.6020 8.2862 8.2862 8.8229 8.8229 9.0315 9.0315 9.4237 9.4237 k = 0.5652 0.1004 0.3106 ( 4365 PWs) bands (ev): -20.2414 -20.2414 -20.1586 -20.1586 -7.0808 -7.0808 -6.9314 -6.9314 -5.3689 -5.3689 -5.0331 -5.0331 -4.8971 -4.8971 -4.5989 -4.5989 1.2116 1.2116 1.9985 1.9985 3.8144 3.8144 4.1954 4.1954 6.0129 6.0129 6.5742 6.5742 6.7392 6.7392 7.5298 7.5298 8.2865 8.2865 8.7787 8.7787 9.0784 9.0784 9.4208 9.4208 k = 0.5707 0.0847 0.3195 ( 4367 PWs) bands (ev): -20.2393 -20.2393 -20.1608 -20.1608 -7.0783 -7.0783 -6.9355 -6.9355 -5.3702 -5.3702 -5.0292 -5.0292 -4.8998 -4.8998 -4.5981 -4.5981 1.2284 1.2284 1.9849 1.9849 3.7970 3.7970 4.2026 4.2026 6.0603 6.0603 6.5983 6.5983 6.7685 6.7685 7.4564 7.4564 8.2859 8.2859 8.7401 8.7401 9.1264 9.1264 9.4157 9.4157 k = 0.5761 0.0690 0.3284 ( 4365 PWs) bands (ev): -20.2370 -20.2370 -20.1631 -20.1631 -7.0755 -7.0755 -6.9397 -6.9397 -5.3713 -5.3713 -5.0265 -5.0265 -4.9014 -4.9014 -4.5975 -4.5975 1.2465 1.2465 1.9685 1.9685 3.7847 3.7847 4.2101 4.2101 6.0919 6.0919 6.6353 6.6353 6.7999 6.7999 7.3823 7.3823 8.2841 8.2841 8.7077 8.7077 9.1741 9.1741 9.4082 9.4082 k = 0.5815 0.0533 0.3372 ( 4358 PWs) bands (ev): -20.2346 -20.2346 -20.1654 -20.1654 -7.0726 -7.0726 -6.9441 -6.9441 -5.3721 -5.3721 -5.0253 -5.0253 -4.9016 -4.9016 -4.5970 -4.5970 1.2659 1.2659 1.9493 1.9493 3.7776 3.7776 4.2181 4.2181 6.1075 6.1075 6.6847 6.6847 6.8335 6.8335 7.3079 7.3079 8.2808 8.2808 8.6809 8.6809 9.2198 9.2198 9.3986 9.3986 k = 0.5870 0.0377 0.3461 ( 4354 PWs) bands (ev): -20.2322 -20.2322 -20.1679 -20.1679 -7.0695 -7.0695 -6.9487 -6.9487 -5.3726 -5.3726 -5.0257 -5.0257 -4.9003 -4.9003 -4.5968 -4.5968 1.2864 1.2864 1.9276 1.9276 3.7756 3.7756 4.2266 4.2266 6.1094 6.1094 6.7430 6.7430 6.8691 6.8691 7.2346 7.2346 8.2756 8.2756 8.6590 8.6590 9.2607 9.2607 9.3873 9.3873 k = 0.5924 0.0220 0.3550 ( 4344 PWs) bands (ev): -20.2296 -20.2296 -20.1705 -20.1705 -7.0662 -7.0662 -6.9532 -6.9532 -5.3728 -5.3728 -5.0278 -5.0278 -4.8975 -4.8975 -4.5968 -4.5968 1.3079 1.3079 1.9034 1.9034 3.7783 3.7783 4.2354 4.2354 6.1010 6.1010 6.8038 6.8038 6.9065 6.9065 7.1655 7.1655 8.2682 8.2682 8.6410 8.6410 9.2921 9.2921 9.3748 9.3748 k = 0.5978 0.0063 0.3639 ( 4353 PWs) bands (ev): -20.2271 -20.2271 -20.1730 -20.1730 -7.0629 -7.0629 -6.9578 -6.9578 -5.3726 -5.3726 -5.0314 -5.0314 -4.8934 -4.8934 -4.5971 -4.5971 1.3302 1.3302 1.8773 1.8773 3.7855 3.7855 4.2447 4.2447 6.0855 6.0855 6.8556 6.8556 6.9457 6.9457 7.1088 7.1088 8.2583 8.2583 8.6262 8.6262 9.3108 9.3108 9.3615 9.3615 k = 0.6033-0.0094 0.3727 ( 4351 PWs) bands (ev): -20.2245 -20.2245 -20.1756 -20.1756 -7.0596 -7.0596 -6.9623 -6.9623 -5.3721 -5.3721 -5.0363 -5.0363 -4.8880 -4.8880 -4.5976 -4.5976 1.3529 1.3529 1.8497 1.8497 3.7966 3.7966 4.2543 4.2543 6.0653 6.0653 6.8743 6.8743 6.9856 6.9856 7.0870 7.0870 8.2459 8.2459 8.6144 8.6144 9.3193 9.3193 9.3484 9.3484 k = 0.6087-0.0251 0.3816 ( 4346 PWs) bands (ev): -20.2220 -20.2220 -20.1781 -20.1781 -7.0563 -7.0563 -6.9666 -6.9666 -5.3711 -5.3711 -5.0424 -5.0424 -4.8818 -4.8818 -4.5983 -4.5983 1.3755 1.3755 1.8214 1.8214 3.8111 3.8111 4.2643 4.2643 6.0422 6.0422 6.8440 6.8440 7.0242 7.0242 7.1158 7.1158 8.2310 8.2310 8.6061 8.6061 9.3214 9.3214 9.3375 9.3375 k = 0.6141-0.0408 0.3905 ( 4352 PWs) bands (ev): -20.2197 -20.2197 -20.1804 -20.1804 -7.0532 -7.0532 -6.9705 -6.9705 -5.3698 -5.3698 -5.0492 -5.0492 -4.8749 -4.8749 -4.5994 -4.5994 1.3970 1.3970 1.7936 1.7936 3.8287 3.8287 4.2746 4.2746 6.0173 6.0173 6.7872 6.7872 7.0624 7.0624 7.1694 7.1694 8.2139 8.2139 8.6026 8.6026 9.3134 9.3134 9.3358 9.3358 k = 0.6196-0.0565 0.3994 ( 4353 PWs) bands (ev): -20.2177 -20.2177 -20.1825 -20.1825 -7.0504 -7.0504 -6.9739 -6.9739 -5.3681 -5.3681 -5.0568 -5.0568 -4.8675 -4.8675 -4.6008 -4.6008 1.4162 1.4162 1.7678 1.7678 3.8488 3.8488 4.2853 4.2853 5.9913 5.9913 6.7230 6.7230 7.0997 7.0997 7.2272 7.2272 8.1951 8.1951 8.6056 8.6056 9.2981 9.2981 9.3401 9.3401 k = 0.6250-0.0722 0.4082 ( 4354 PWs) bands (ev): -20.2161 -20.2161 -20.1841 -20.1841 -7.0482 -7.0482 -6.9766 -6.9766 -5.3660 -5.3660 -5.0648 -5.0648 -4.8598 -4.8598 -4.6025 -4.6025 1.4307 1.4307 1.7465 1.7465 3.8711 3.8711 4.2963 4.2963 5.9645 5.9645 6.6583 6.6583 7.1349 7.1349 7.2816 7.2816 8.1755 8.1755 8.6172 8.6172 9.2782 9.2782 9.3437 9.3437 k = 0.6250-0.0722 0.4082 ( 4354 PWs) bands (ev): -20.2161 -20.2161 -20.1841 -20.1841 -7.0482 -7.0482 -6.9766 -6.9766 -5.3660 -5.3660 -5.0648 -5.0648 -4.8598 -4.8598 -4.6025 -4.6025 1.4307 1.4307 1.7465 1.7465 3.8711 3.8711 4.2963 4.2963 5.9645 5.9645 6.6583 6.6583 7.1349 7.1349 7.2816 7.2816 8.1755 8.1755 8.6172 8.6172 9.2782 9.2782 9.3437 9.3437 k = 0.6154-0.0666 0.4240 ( 4352 PWs) bands (ev): -20.2160 -20.2160 -20.1842 -20.1842 -7.0481 -7.0481 -6.9767 -6.9767 -5.3662 -5.3662 -5.0641 -5.0641 -4.8603 -4.8603 -4.6023 -4.6023 1.4316 1.4316 1.7457 1.7457 3.8720 3.8720 4.2933 4.2933 5.9700 5.9700 6.6562 6.6562 7.1347 7.1347 7.2786 7.2786 8.1762 8.1762 8.6177 8.6177 9.2799 9.2799 9.3439 9.3439 k = 0.6058-0.0611 0.4397 ( 4352 PWs) bands (ev): -20.2157 -20.2157 -20.1845 -20.1845 -7.0479 -7.0479 -6.9770 -6.9770 -5.3668 -5.3668 -5.0623 -5.0623 -4.8620 -4.8620 -4.6019 -4.6019 1.4345 1.4345 1.7432 1.7432 3.8749 3.8749 4.2846 4.2846 5.9864 5.9864 6.6503 6.6503 7.1340 7.1340 7.2696 7.2696 8.1785 8.1785 8.6188 8.6188 9.2852 9.2852 9.3447 9.3447 k = 0.5962-0.0555 0.4554 ( 4346 PWs) bands (ev): -20.2152 -20.2152 -20.1850 -20.1850 -7.0475 -7.0475 -6.9775 -6.9775 -5.3677 -5.3677 -5.0593 -5.0593 -4.8647 -4.8647 -4.6012 -4.6012 1.4393 1.4393 1.7391 1.7391 3.8797 3.8797 4.2706 4.2706 6.0132 6.0132 6.6408 6.6408 7.1324 7.1324 7.2549 7.2549 8.1825 8.1825 8.6198 8.6198 9.2941 9.2941 9.3471 9.3471 k = 0.5865-0.0500 0.4711 ( 4348 PWs) bands (ev): -20.2145 -20.2145 -20.1857 -20.1857 -7.0470 -7.0470 -6.9783 -6.9783 -5.3689 -5.3689 -5.0552 -5.0552 -4.8684 -4.8684 -4.6003 -4.6003 1.4459 1.4459 1.7334 1.7334 3.8863 3.8863 4.2520 4.2520 6.0495 6.0495 6.6284 6.6284 7.1297 7.1297 7.2346 7.2346 8.1888 8.1888 8.6193 8.6193 9.3066 9.3066 9.3522 9.3522 k = 0.5769-0.0444 0.4868 ( 4344 PWs) bands (ev): -20.2136 -20.2136 -20.1866 -20.1866 -7.0463 -7.0463 -6.9792 -6.9792 -5.3703 -5.3703 -5.0501 -5.0501 -4.8730 -4.8730 -4.5992 -4.5992 1.4544 1.4544 1.7259 1.7259 3.8945 3.8945 4.2299 4.2299 6.0941 6.0941 6.6140 6.6140 7.1252 7.1252 7.2092 7.2092 8.1978 8.1978 8.6159 8.6159 9.3229 9.3229 9.3618 9.3618 k = 0.5673-0.0389 0.5025 ( 4346 PWs) bands (ev): -20.2125 -20.2125 -20.1877 -20.1877 -7.0455 -7.0455 -6.9802 -6.9802 -5.3718 -5.3718 -5.0443 -5.0443 -4.8783 -4.8783 -4.5980 -4.5980 1.4648 1.4648 1.7168 1.7168 3.9043 3.9043 4.2052 4.2052 6.1460 6.1460 6.5983 6.5983 7.1186 7.1186 7.1794 7.1794 8.2100 8.2100 8.6083 8.6083 9.3429 9.3429 9.3770 9.3770 k = 0.5577-0.0333 0.5182 ( 4340 PWs) bands (ev): -20.2113 -20.2113 -20.1889 -20.1889 -7.0446 -7.0446 -6.9814 -6.9814 -5.3734 -5.3734 -5.0379 -5.0379 -4.8841 -4.8841 -4.5968 -4.5968 1.4770 1.4770 1.7059 1.7059 3.9155 3.9155 4.1790 4.1790 6.2034 6.2034 6.5821 6.5821 7.1094 7.1094 7.1464 7.1464 8.2257 8.2257 8.5954 8.5954 9.3663 9.3663 9.3981 9.3981 k = 0.5481-0.0278 0.5339 ( 4335 PWs) bands (ev): -20.2098 -20.2098 -20.1904 -20.1904 -7.0437 -7.0437 -6.9826 -6.9826 -5.3749 -5.3749 -5.0311 -5.0311 -4.8903 -4.8903 -4.5956 -4.5956 1.4909 1.4909 1.6932 1.6932 3.9277 3.9277 4.1523 4.1523 6.2647 6.2647 6.5661 6.5661 7.0962 7.0962 7.1128 7.1128 8.2454 8.2454 8.5769 8.5769 9.3929 9.3929 9.4243 9.4243 k = 0.5385-0.0222 0.5496 ( 4337 PWs) bands (ev): -20.2082 -20.2082 -20.1920 -20.1920 -7.0427 -7.0427 -6.9838 -6.9838 -5.3763 -5.3763 -5.0244 -5.0244 -4.8966 -4.8966 -4.5945 -4.5945 1.5064 1.5064 1.6789 1.6789 3.9407 3.9407 4.1263 4.1263 6.3275 6.3275 6.5509 6.5509 7.0707 7.0707 7.0888 7.0888 8.2692 8.2692 8.5528 8.5528 9.4216 9.4216 9.4531 9.4531 k = 0.5288-0.0167 0.5653 ( 4339 PWs) bands (ev): -20.2064 -20.2064 -20.1938 -20.1938 -7.0418 -7.0418 -6.9850 -6.9850 -5.3775 -5.3775 -5.0181 -5.0181 -4.9024 -4.9024 -4.5936 -4.5936 1.5233 1.5233 1.6630 1.6630 3.9537 3.9537 4.1022 4.1022 6.3885 6.3885 6.5369 6.5369 7.0389 7.0389 7.0714 7.0714 8.2974 8.2974 8.5237 8.5237 9.4513 9.4513 9.4809 9.4809 k = 0.5192-0.0111 0.5810 ( 4349 PWs) bands (ev): -20.2045 -20.2045 -20.1957 -20.1957 -7.0411 -7.0411 -6.9859 -6.9859 -5.3784 -5.3784 -5.0127 -5.0127 -4.9075 -4.9075 -4.5929 -4.5929 1.5411 1.5411 1.6461 1.6461 3.9658 3.9658 4.0817 4.0817 6.4430 6.4430 6.5245 6.5245 7.0132 7.0132 7.0531 7.0531 8.3298 8.3298 8.4900 8.4900 9.4797 9.4797 9.5032 9.5032 k = 0.5096-0.0056 0.5967 ( 4353 PWs) bands (ev): -20.2024 -20.2024 -20.1978 -20.1978 -7.0405 -7.0405 -6.9866 -6.9866 -5.3790 -5.3790 -5.0090 -5.0090 -4.9109 -4.9109 -4.5924 -4.5924 1.5579 1.5579 1.6298 1.6298 3.9749 3.9749 4.0672 4.0672 6.4841 6.4841 6.5138 6.5138 7.0006 7.0006 7.0340 7.0340 8.3664 8.3664 8.4526 8.4526 9.5031 9.5031 9.5167 9.5167 k = 0.5000-0.0000 0.6124 ( 4348 PWs) bands (ev): -20.2001 -20.2001 -20.2001 -20.2001 -7.0403 -7.0403 -6.9869 -6.9869 -5.3792 -5.3792 -5.0077 -5.0077 -4.9122 -4.9122 -4.5923 -4.5923 1.5667 1.5667 1.6213 1.6213 3.9784 3.9784 4.0620 4.0620 6.5036 6.5036 6.5056 6.5056 7.0034 7.0034 7.0194 7.0194 8.3989 8.3989 8.4197 8.4197 9.5135 9.5135 9.5208 9.5208 k = 0.5000-0.0000 0.6124 ( 4348 PWs) bands (ev): -20.2001 -20.2001 -20.2001 -20.2001 -7.0403 -7.0403 -6.9869 -6.9869 -5.3792 -5.3792 -5.0077 -5.0077 -4.9122 -4.9122 -4.5923 -4.5923 1.5667 1.5667 1.6213 1.6213 3.9784 3.9784 4.0620 4.0620 6.5036 6.5036 6.5056 6.5056 7.0034 7.0034 7.0194 7.0194 8.3989 8.3989 8.4197 8.4197 9.5135 9.5135 9.5208 9.5208 k = 0.5000 0.0111 0.5967 ( 4348 PWs) bands (ev): -20.2034 -20.2034 -20.1968 -20.1968 -7.0409 -7.0409 -6.9862 -6.9862 -5.3792 -5.3792 -5.0075 -5.0075 -4.9124 -4.9124 -4.5923 -4.5923 1.5502 1.5502 1.6382 1.6382 3.9698 3.9698 4.0693 4.0693 6.4931 6.4931 6.5163 6.5163 6.9814 6.9814 7.0425 7.0425 8.3489 8.3489 8.4745 8.4745 9.4987 9.4987 9.5161 9.5161 k = 0.5000 0.0222 0.5810 ( 4354 PWs) bands (ev): -20.2067 -20.2067 -20.1935 -20.1935 -7.0424 -7.0424 -6.9844 -6.9844 -5.3791 -5.3791 -5.0072 -5.0072 -4.9129 -4.9129 -4.5924 -4.5924 1.5209 1.5209 1.6690 1.6690 3.9501 3.9501 4.0856 4.0856 6.4828 6.4828 6.5264 6.5264 6.9544 6.9544 7.0728 7.0728 8.2951 8.2951 8.5427 8.5427 9.4551 9.4551 9.5023 9.5023 k = 0.5000 0.0333 0.5653 ( 4350 PWs) bands (ev): -20.2099 -20.2099 -20.1903 -20.1903 -7.0447 -7.0447 -6.9816 -6.9816 -5.3790 -5.3790 -5.0067 -5.0067 -4.9136 -4.9136 -4.5924 -4.5924 1.4898 1.4898 1.7024 1.7024 3.9260 3.9260 4.1041 4.1041 6.4747 6.4747 6.5332 6.5332 6.9292 6.9292 7.1042 7.1042 8.2471 8.2471 8.6149 8.6149 9.3868 9.3868 9.4819 9.4819 k = 0.5000 0.0444 0.5496 ( 4350 PWs) bands (ev): -20.2131 -20.2131 -20.1870 -20.1870 -7.0476 -7.0476 -6.9781 -6.9781 -5.3788 -5.3788 -5.0062 -5.0062 -4.9145 -4.9145 -4.5926 -4.5926 1.4590 1.4590 1.7363 1.7363 3.9008 3.9008 4.1220 4.1220 6.4690 6.4690 6.5345 6.5345 6.9067 6.9067 7.1364 7.1364 8.2059 8.2059 8.6903 8.6903 9.3049 9.3049 9.4572 9.4572 k = 0.5000 0.0555 0.5339 ( 4346 PWs) bands (ev): -20.2163 -20.2163 -20.1839 -20.1839 -7.0509 -7.0509 -6.9740 -6.9740 -5.3785 -5.3785 -5.0057 -5.0057 -4.9154 -4.9154 -4.5928 -4.5928 1.4289 1.4289 1.7699 1.7699 3.8761 3.8761 4.1382 4.1382 6.4657 6.4657 6.5283 6.5283 6.8874 6.8874 7.1697 7.1697 8.1723 8.1723 8.7682 8.7682 9.2193 9.2193 9.4293 9.4293 k = 0.5000 0.0666 0.5182 ( 4350 PWs) bands (ev): -20.2194 -20.2194 -20.1807 -20.1807 -7.0544 -7.0544 -6.9695 -6.9695 -5.3781 -5.3781 -5.0055 -5.0055 -4.9162 -4.9162 -4.5930 -4.5930 1.3998 1.3998 1.8028 1.8028 3.8532 3.8532 4.1520 4.1520 6.4640 6.4640 6.5141 6.5141 6.8712 6.8712 7.2042 7.2042 8.1472 8.1472 8.8479 8.8479 9.1362 9.1362 9.3990 9.3990 k = 0.5000 0.0777 0.5025 ( 4350 PWs) bands (ev): -20.2224 -20.2224 -20.1777 -20.1777 -7.0579 -7.0579 -6.9649 -6.9649 -5.3776 -5.3776 -5.0057 -5.0057 -4.9167 -4.9167 -4.5934 -4.5934 1.3720 1.3720 1.8345 1.8345 3.8328 3.8328 4.1634 4.1634 6.4594 6.4594 6.4954 6.4954 6.8572 6.8572 7.2403 7.2403 8.1313 8.1313 8.9281 8.9281 9.0595 9.0595 9.3666 9.3666 k = 0.5000 0.0888 0.4868 ( 4346 PWs) bands (ev): -20.2254 -20.2254 -20.1747 -20.1747 -7.0615 -7.0615 -6.9601 -6.9601 -5.3770 -5.3770 -5.0066 -5.0066 -4.9166 -4.9166 -4.5938 -4.5938 1.3454 1.3454 1.8647 1.8647 3.8157 3.8157 4.1723 4.1723 6.4370 6.4370 6.4870 6.4870 6.8437 6.8437 7.2782 7.2782 8.1250 8.1250 8.9866 8.9866 9.0120 9.0120 9.3327 9.3327 k = 0.5000 0.0999 0.4711 ( 4350 PWs) bands (ev): -20.2283 -20.2283 -20.1718 -20.1718 -7.0650 -7.0650 -6.9552 -6.9552 -5.3762 -5.3762 -5.0082 -5.0082 -4.9158 -4.9158 -4.5943 -4.5943 1.3203 1.3203 1.8929 1.8929 3.8028 3.8028 4.1788 4.1788 6.3960 6.3960 6.4902 6.4902 6.8293 6.8293 7.3184 7.3184 8.1280 8.1280 8.9306 8.9306 9.0858 9.0858 9.2985 9.2985 k = 0.5000 0.1110 0.4554 ( 4352 PWs) bands (ev): -20.2310 -20.2310 -20.1691 -20.1691 -7.0683 -7.0683 -6.9504 -6.9504 -5.3753 -5.3753 -5.0108 -5.0108 -4.9142 -4.9142 -4.5949 -4.5949 1.2965 1.2965 1.9188 1.9188 3.7945 3.7945 4.1831 4.1831 6.3445 6.3445 6.4971 6.4971 6.8131 6.8131 7.3612 7.3612 8.1396 8.1396 8.8828 8.8828 9.1526 9.1526 9.2691 9.2691 k = 0.5000 0.1221 0.4397 ( 4350 PWs) bands (ev): -20.2337 -20.2337 -20.1664 -20.1664 -7.0716 -7.0716 -6.9457 -6.9457 -5.3742 -5.3742 -5.0142 -5.0142 -4.9118 -4.9118 -4.5956 -4.5956 1.2742 1.2742 1.9421 1.9421 3.7915 3.7915 4.1855 4.1855 6.2851 6.2851 6.5054 6.5054 6.7945 6.7945 7.4068 7.4068 8.1579 8.1579 8.8471 8.8471 9.1791 9.1791 9.2729 9.2729 k = 0.5000 0.1332 0.4240 ( 4352 PWs) bands (ev): -20.2362 -20.2362 -20.1639 -20.1639 -7.0746 -7.0746 -6.9411 -6.9411 -5.3729 -5.3729 -5.0185 -5.0185 -4.9087 -4.9087 -4.5964 -4.5964 1.2534 1.2534 1.9627 1.9627 3.7940 3.7940 4.1861 4.1861 6.2192 6.2192 6.5141 6.5141 6.7740 6.7740 7.4554 7.4554 8.1805 8.1805 8.8248 8.8248 9.1531 9.1531 9.3194 9.3194 k = 0.5000 0.1443 0.4082 ( 4350 PWs) bands (ev): -20.2386 -20.2386 -20.1615 -20.1615 -7.0775 -7.0775 -6.9367 -6.9367 -5.3715 -5.3715 -5.0235 -5.0235 -4.9049 -4.9049 -4.5973 -4.5973 1.2341 1.2341 1.9803 1.9803 3.8023 3.8023 4.1854 4.1854 6.1480 6.1480 6.5225 6.5225 6.7521 6.7521 7.5073 7.5073 8.2045 8.2045 8.8170 8.8170 9.1135 9.1135 9.3663 9.3663 k = 0.5000 0.1554 0.3925 ( 4352 PWs) bands (ev): -20.2408 -20.2408 -20.1592 -20.1592 -7.0802 -7.0802 -6.9324 -6.9324 -5.3698 -5.3698 -5.0290 -5.0290 -4.9007 -4.9007 -4.5982 -4.5982 1.2162 1.2162 1.9951 1.9951 3.8164 3.8164 4.1836 4.1836 6.0723 6.0723 6.5302 6.5302 6.7296 6.7296 7.5623 7.5623 8.2269 8.2269 8.8248 8.8248 9.0703 9.0703 9.4009 9.4009 k = 0.5000 0.1665 0.3768 ( 4366 PWs) bands (ev): -20.2429 -20.2429 -20.1571 -20.1571 -7.0827 -7.0827 -6.9284 -6.9284 -5.3681 -5.3681 -5.0349 -5.0349 -4.8961 -4.8961 -4.5993 -4.5993 1.1999 1.1999 2.0070 2.0070 3.8362 3.8362 4.1809 4.1809 5.9933 5.9933 6.5369 6.5369 6.7073 6.7073 7.6203 7.6203 8.2455 8.2455 8.8477 8.8477 9.0256 9.0256 9.4210 9.4210 k = 0.5000 0.1776 0.3611 ( 4360 PWs) bands (ev): -20.2449 -20.2449 -20.1551 -20.1551 -7.0849 -7.0849 -6.9247 -6.9247 -5.3662 -5.3662 -5.0410 -5.0410 -4.8913 -4.8913 -4.6004 -4.6004 1.1850 1.1850 2.0162 2.0162 3.8613 3.8613 4.1777 4.1777 5.9122 5.9122 6.5422 6.5422 6.6859 6.6859 7.6812 7.6812 8.2593 8.2593 8.8832 8.8832 8.9817 8.9817 9.4292 9.4292 k = 0.5000 0.1887 0.3454 ( 4352 PWs) bands (ev): -20.2466 -20.2466 -20.1533 -20.1533 -7.0870 -7.0870 -6.9212 -6.9212 -5.3643 -5.3643 -5.0472 -5.0472 -4.8866 -4.8866 -4.6015 -4.6015 1.1716 1.1716 2.0231 2.0231 3.8911 3.8911 4.1741 4.1741 5.8303 5.8303 6.5460 6.5460 6.6660 6.6660 7.7445 7.7445 8.2685 8.2685 8.9087 8.9087 8.9587 8.9587 9.4300 9.4300 k = 0.5000 0.1999 0.3297 ( 4362 PWs) bands (ev): -20.2482 -20.2482 -20.1517 -20.1517 -7.0888 -7.0888 -6.9181 -6.9181 -5.3623 -5.3623 -5.0533 -5.0533 -4.8819 -4.8819 -4.6027 -4.6027 1.1597 1.1597 2.0278 2.0278 3.9249 3.9249 4.1705 4.1705 5.7489 5.7489 6.5483 6.5483 6.6482 6.6482 7.8097 7.8097 8.2741 8.2741 8.8735 8.8735 9.0042 9.0042 9.4268 9.4268 k = 0.5000 0.2110 0.3140 ( 4362 PWs) bands (ev): -20.2497 -20.2497 -20.1502 -20.1502 -7.0904 -7.0904 -6.9152 -6.9152 -5.3603 -5.3603 -5.0591 -5.0591 -4.8774 -4.8774 -4.6038 -4.6038 1.1493 1.1493 2.0309 2.0309 3.9614 3.9614 4.1669 4.1669 5.6694 5.6694 6.5490 6.5490 6.6328 6.6328 7.8764 7.8764 8.2772 8.2772 8.8255 8.8255 9.0670 9.0670 9.4220 9.4220 k = 0.5000 0.2221 0.2983 ( 4372 PWs) bands (ev): -20.2509 -20.2509 -20.1490 -20.1490 -7.0918 -7.0918 -6.9128 -6.9128 -5.3584 -5.3584 -5.0644 -5.0644 -4.8733 -4.8733 -4.6049 -4.6049 1.1402 1.1402 2.0326 2.0326 3.9995 3.9995 4.1636 4.1636 5.5937 5.5937 6.5480 6.5480 6.6203 6.6203 7.9435 7.9435 8.2790 8.2790 8.7749 8.7749 9.1330 9.1330 9.4170 9.4170 k = 0.5000 0.2332 0.2826 ( 4364 PWs) bands (ev): -20.2520 -20.2520 -20.1479 -20.1479 -7.0930 -7.0930 -6.9106 -6.9106 -5.3566 -5.3566 -5.0693 -5.0693 -4.8696 -4.8696 -4.6059 -4.6059 1.1326 1.1326 2.0334 2.0334 4.0374 4.0374 4.1607 4.1607 5.5235 5.5235 6.5457 6.5457 6.6107 6.6107 8.0102 8.0102 8.2804 8.2804 8.7228 8.7228 9.1974 9.1974 9.4129 9.4129 k = 0.5000 0.2443 0.2669 ( 4374 PWs) bands (ev): -20.2529 -20.2529 -20.1470 -20.1470 -7.0939 -7.0939 -6.9089 -6.9089 -5.3550 -5.3550 -5.0734 -5.0734 -4.8665 -4.8665 -4.6067 -4.6067 1.1264 1.1264 2.0335 2.0335 4.0730 4.0730 4.1585 4.1585 5.4610 5.4610 6.5425 6.5425 6.6037 6.6037 8.0746 8.0746 8.2827 8.2827 8.6698 8.6698 9.2558 9.2558 9.4108 9.4108 k = 0.5000 0.2554 0.2512 ( 4370 PWs) bands (ev): -20.2536 -20.2536 -20.1463 -20.1463 -7.0947 -7.0947 -6.9075 -6.9075 -5.3537 -5.3537 -5.0767 -5.0767 -4.8640 -4.8640 -4.6074 -4.6074 1.1216 1.1216 2.0332 2.0332 4.1038 4.1038 4.1574 4.1574 5.4085 5.4085 6.5390 6.5390 6.5990 6.5990 8.1337 8.1337 8.2878 8.2878 8.6168 8.6168 9.3033 9.3033 9.4122 9.4122 k = 0.5000 0.2665 0.2355 ( 4368 PWs) bands (ev): -20.2540 -20.2540 -20.1458 -20.1458 -7.0952 -7.0952 -6.9065 -6.9065 -5.3528 -5.3528 -5.0792 -5.0792 -4.8621 -4.8621 -4.6080 -4.6080 1.1181 1.1181 2.0329 2.0329 4.1265 4.1265 4.1583 4.1583 5.3685 5.3685 6.5361 6.5361 6.5961 6.5961 8.1813 8.1813 8.2991 8.2991 8.5661 8.5661 9.3351 9.3351 9.4186 9.4186 k = 0.5000 0.2776 0.2198 ( 4358 PWs) bands (ev): -20.2543 -20.2543 -20.1455 -20.1455 -7.0955 -7.0955 -6.9059 -6.9059 -5.3522 -5.3522 -5.0807 -5.0807 -4.8610 -4.8610 -4.6083 -4.6083 1.1161 1.1161 2.0326 2.0326 4.1381 4.1381 4.1620 4.1620 5.3433 5.3433 6.5341 6.5341 6.5944 6.5944 8.2097 8.2097 8.3178 8.3178 8.5242 8.5242 9.3505 9.3505 9.4276 9.4276 k = 0.5000 0.2887 0.2041 ( 4338 PWs) bands (ev): -20.2544 -20.2544 -20.1454 -20.1454 -7.0956 -7.0956 -6.9057 -6.9057 -5.3520 -5.3520 -5.0812 -5.0812 -4.8606 -4.8606 -4.6084 -4.6084 1.1154 1.1154 2.0325 2.0325 4.1409 4.1409 4.1645 4.1645 5.3348 5.3348 6.5334 6.5334 6.5939 6.5939 8.2182 8.2182 8.3293 8.3293 8.5059 8.5059 9.3546 9.3546 9.4319 9.4319 k = 0.5000 0.2887 0.2041 ( 4338 PWs) bands (ev): -20.2544 -20.2544 -20.1454 -20.1454 -7.0956 -7.0956 -6.9057 -6.9057 -5.3520 -5.3520 -5.0812 -5.0812 -4.8606 -4.8606 -4.6084 -4.6084 1.1154 1.1154 2.0325 2.0325 4.1409 4.1409 4.1645 4.1645 5.3348 5.3348 6.5334 6.5334 6.5939 6.5939 8.2182 8.2182 8.3293 8.3293 8.5059 8.5059 9.3546 9.3546 9.4319 9.4319 k = 0.4946 0.2855 0.2219 ( 4358 PWs) bands (ev): -20.2543 -20.2543 -20.1455 -20.1455 -7.0955 -7.0955 -6.9059 -6.9059 -5.3522 -5.3522 -5.0807 -5.0807 -4.8610 -4.8610 -4.6083 -4.6083 1.1160 1.1160 2.0326 2.0326 4.1382 4.1382 4.1621 4.1621 5.3430 5.3430 6.5340 6.5340 6.5944 6.5944 8.2100 8.2100 8.3182 8.3182 8.5235 8.5235 9.3506 9.3506 9.4278 9.4278 k = 0.4891 0.2824 0.2396 ( 4366 PWs) bands (ev): -20.2541 -20.2541 -20.1458 -20.1458 -7.0952 -7.0952 -6.9065 -6.9065 -5.3527 -5.3527 -5.0793 -5.0793 -4.8620 -4.8620 -4.6080 -4.6080 1.1180 1.1180 2.0329 2.0329 4.1272 4.1272 4.1585 4.1585 5.3671 5.3671 6.5360 6.5360 6.5960 6.5960 8.1829 8.1829 8.2998 8.2998 8.5641 8.5641 9.3360 9.3360 9.4190 9.4190 k = 0.4837 0.2793 0.2574 ( 4368 PWs) bands (ev): -20.2536 -20.2536 -20.1463 -20.1463 -7.0947 -7.0947 -6.9074 -6.9074 -5.3537 -5.3537 -5.0769 -5.0769 -4.8638 -4.8638 -4.6075 -4.6075 1.1213 1.1213 2.0332 2.0332 4.1054 4.1054 4.1575 4.1575 5.4055 5.4055 6.5388 6.5388 6.5988 6.5988 8.1370 8.1370 8.2884 8.2884 8.6135 8.6135 9.3059 9.3059 9.4124 9.4124 k = 0.4783 0.2761 0.2751 ( 4372 PWs) bands (ev): -20.2529 -20.2529 -20.1469 -20.1469 -7.0940 -7.0940 -6.9087 -6.9087 -5.3549 -5.3549 -5.0737 -5.0737 -4.8662 -4.8662 -4.6068 -4.6068 1.1259 1.1259 2.0335 2.0335 4.0757 4.0757 4.1586 4.1586 5.4561 5.4561 6.5422 6.5422 6.6033 6.6033 8.0795 8.0795 8.2834 8.2834 8.6653 8.6653 9.2606 9.2606 9.4104 9.4104 k = 0.4728 0.2730 0.2929 ( 4370 PWs) bands (ev): -20.2521 -20.2521 -20.1478 -20.1478 -7.0931 -7.0931 -6.9104 -6.9104 -5.3564 -5.3564 -5.0697 -5.0697 -4.8693 -4.8693 -4.6060 -4.6060 1.1319 1.1319 2.0334 2.0334 4.0409 4.0409 4.1608 4.1608 5.5164 5.5164 6.5454 6.5454 6.6100 6.6100 8.0162 8.0162 8.2816 8.2816 8.7172 8.7172 9.2046 9.2046 9.4116 9.4116 k = 0.4674 0.2698 0.3106 ( 4366 PWs) bands (ev): -20.2511 -20.2511 -20.1488 -20.1488 -7.0920 -7.0920 -6.9125 -6.9125 -5.3581 -5.3581 -5.0651 -5.0651 -4.8728 -4.8728 -4.6050 -4.6050 1.1392 1.1392 2.0328 2.0328 4.0037 4.0037 4.1639 4.1639 5.5840 5.5840 6.5479 6.5479 6.6195 6.6195 7.9499 7.9499 8.2813 8.2813 8.7681 8.7681 9.1426 9.1426 9.4144 9.4144 k = 0.4620 0.2667 0.3284 ( 4358 PWs) bands (ev): -20.2499 -20.2499 -20.1500 -20.1500 -7.0906 -7.0906 -6.9148 -6.9148 -5.3600 -5.3600 -5.0600 -5.0600 -4.8767 -4.8767 -4.6040 -4.6040 1.1478 1.1478 2.0312 2.0312 3.9660 3.9660 4.1678 4.1678 5.6568 5.6568 6.5495 6.5495 6.6320 6.6320 7.8821 7.8821 8.2819 8.2819 8.8174 8.8174 9.0788 9.0788 9.4178 9.4178 k = 0.4565 0.2636 0.3461 ( 4354 PWs) bands (ev): -20.2485 -20.2485 -20.1514 -20.1514 -7.0891 -7.0891 -6.9176 -6.9176 -5.3619 -5.3619 -5.0545 -5.0545 -4.8809 -4.8809 -4.6029 -4.6029 1.1578 1.1578 2.0285 2.0285 3.9293 3.9293 4.1722 4.1722 5.7326 5.7326 6.5503 6.5503 6.6477 6.6477 7.8132 7.8132 8.2830 8.2830 8.8630 8.8630 9.0179 9.0179 9.4210 9.4210 k = 0.4511 0.2604 0.3639 ( 4358 PWs) bands (ev): -20.2470 -20.2470 -20.1530 -20.1530 -7.0873 -7.0873 -6.9206 -6.9206 -5.3638 -5.3638 -5.0488 -5.0488 -4.8852 -4.8852 -4.6018 -4.6018 1.1692 1.1692 2.0241 2.0241 3.8948 3.8948 4.1772 4.1772 5.8090 5.8090 6.5513 6.5513 6.6664 6.6664 7.7436 7.7436 8.2842 8.2842 8.8924 8.8924 8.9752 8.9752 9.4234 9.4234 k = 0.4457 0.2573 0.3816 ( 4357 PWs) bands (ev): -20.2453 -20.2453 -20.1547 -20.1547 -7.0854 -7.0854 -6.9239 -6.9239 -5.3656 -5.3656 -5.0432 -5.0432 -4.8895 -4.8895 -4.6008 -4.6008 1.1820 1.1820 2.0179 2.0179 3.8637 3.8637 4.1828 4.1828 5.8834 5.8834 6.5540 6.5540 6.6880 6.6880 7.6733 7.6733 8.2854 8.2854 8.8689 8.8689 8.9893 8.9893 9.4245 9.4245 k = 0.4402 0.2542 0.3994 ( 4365 PWs) bands (ev): -20.2434 -20.2434 -20.1566 -20.1566 -7.0832 -7.0832 -6.9275 -6.9275 -5.3673 -5.3673 -5.0379 -5.0379 -4.8936 -4.8936 -4.5998 -4.5998 1.1961 1.1961 2.0094 2.0094 3.8367 3.8367 4.1889 4.1889 5.9527 5.9527 6.5605 6.5605 6.7123 6.7123 7.6020 7.6020 8.2862 8.2862 8.8229 8.8229 9.0315 9.0315 9.4237 9.4237 k = 0.4348 0.2510 0.4171 ( 4365 PWs) bands (ev): -20.2414 -20.2414 -20.1586 -20.1586 -7.0808 -7.0808 -6.9314 -6.9314 -5.3689 -5.3689 -5.0331 -5.0331 -4.8971 -4.8971 -4.5989 -4.5989 1.2116 1.2116 1.9985 1.9985 3.8143 3.8143 4.1956 4.1956 6.0130 6.0130 6.5742 6.5742 6.7391 6.7391 7.5297 7.5297 8.2865 8.2865 8.7788 8.7788 9.0784 9.0784 9.4209 9.4209 k = 0.4293 0.2479 0.4349 ( 4367 PWs) bands (ev): -20.2393 -20.2393 -20.1608 -20.1608 -7.0783 -7.0783 -6.9355 -6.9355 -5.3702 -5.3702 -5.0292 -5.0292 -4.8998 -4.8998 -4.5981 -4.5981 1.2284 1.2284 1.9848 1.9848 3.7969 3.7969 4.2027 4.2027 6.0604 6.0604 6.5983 6.5983 6.7684 6.7684 7.4563 7.4563 8.2859 8.2859 8.7402 8.7402 9.1264 9.1264 9.4157 9.4157 k = 0.4239 0.2447 0.4526 ( 4365 PWs) bands (ev): -20.2370 -20.2370 -20.1631 -20.1631 -7.0755 -7.0755 -6.9397 -6.9397 -5.3713 -5.3713 -5.0265 -5.0265 -4.9014 -4.9014 -4.5975 -4.5975 1.2466 1.2466 1.9685 1.9685 3.7846 3.7846 4.2102 4.2102 6.0920 6.0920 6.6353 6.6353 6.7999 6.7999 7.3822 7.3822 8.2842 8.2842 8.7077 8.7077 9.1741 9.1741 9.4082 9.4082 k = 0.4185 0.2416 0.4704 ( 4358 PWs) bands (ev): -20.2346 -20.2346 -20.1654 -20.1654 -7.0726 -7.0726 -6.9441 -6.9441 -5.3721 -5.3721 -5.0253 -5.0253 -4.9016 -4.9016 -4.5970 -4.5970 1.2659 1.2659 1.9493 1.9493 3.7776 3.7776 4.2182 4.2182 6.1077 6.1077 6.6846 6.6846 6.8335 6.8335 7.3078 7.3078 8.2809 8.2809 8.6810 8.6810 9.2199 9.2199 9.3986 9.3986 k = 0.4130 0.2385 0.4881 ( 4354 PWs) bands (ev): -20.2322 -20.2322 -20.1679 -20.1679 -7.0695 -7.0695 -6.9487 -6.9487 -5.3726 -5.3726 -5.0257 -5.0257 -4.9003 -4.9003 -4.5968 -4.5968 1.2865 1.2865 1.9275 1.9275 3.7755 3.7755 4.2267 4.2267 6.1096 6.1096 6.7429 6.7429 6.8690 6.8690 7.2345 7.2345 8.2757 8.2757 8.6591 8.6591 9.2607 9.2607 9.3873 9.3873 k = 0.4076 0.2353 0.5059 ( 4344 PWs) bands (ev): -20.2296 -20.2296 -20.1705 -20.1705 -7.0662 -7.0662 -6.9532 -6.9532 -5.3728 -5.3728 -5.0278 -5.0278 -4.8975 -4.8975 -4.5968 -4.5968 1.3080 1.3080 1.9034 1.9034 3.7783 3.7783 4.2355 4.2355 6.1012 6.1012 6.8038 6.8038 6.9064 6.9064 7.1654 7.1654 8.2682 8.2682 8.6410 8.6410 9.2921 9.2921 9.3748 9.3748 k = 0.4022 0.2322 0.5236 ( 4353 PWs) bands (ev): -20.2271 -20.2271 -20.1730 -20.1730 -7.0629 -7.0629 -6.9578 -6.9578 -5.3726 -5.3726 -5.0314 -5.0314 -4.8934 -4.8934 -4.5971 -4.5971 1.3303 1.3303 1.8772 1.8772 3.7854 3.7854 4.2448 4.2448 6.0856 6.0856 6.8555 6.8555 6.9457 6.9457 7.1087 7.1087 8.2584 8.2584 8.6262 8.6262 9.3108 9.3108 9.3615 9.3615 k = 0.3967 0.2291 0.5414 ( 4351 PWs) bands (ev): -20.2245 -20.2245 -20.1756 -20.1756 -7.0596 -7.0596 -6.9623 -6.9623 -5.3721 -5.3721 -5.0363 -5.0363 -4.8880 -4.8880 -4.5976 -4.5976 1.3530 1.3530 1.8496 1.8496 3.7965 3.7965 4.2544 4.2544 6.0654 6.0654 6.8743 6.8743 6.9856 6.9856 7.0869 7.0869 8.2460 8.2460 8.6144 8.6144 9.3193 9.3193 9.3484 9.3484 k = 0.3913 0.2259 0.5591 ( 4346 PWs) bands (ev): -20.2220 -20.2220 -20.1781 -20.1781 -7.0563 -7.0563 -6.9666 -6.9666 -5.3711 -5.3711 -5.0424 -5.0424 -4.8818 -4.8818 -4.5983 -4.5983 1.3755 1.3755 1.8213 1.8213 3.8110 3.8110 4.2644 4.2644 6.0423 6.0423 6.8439 6.8439 7.0242 7.0242 7.1157 7.1157 8.2310 8.2310 8.6061 8.6061 9.3214 9.3214 9.3375 9.3375 k = 0.3859 0.2228 0.5769 ( 4352 PWs) bands (ev): -20.2197 -20.2197 -20.1804 -20.1804 -7.0532 -7.0532 -6.9705 -6.9705 -5.3698 -5.3698 -5.0492 -5.0492 -4.8749 -4.8749 -4.5994 -4.5994 1.3971 1.3971 1.7935 1.7935 3.8286 3.8286 4.2747 4.2747 6.0175 6.0175 6.7871 6.7871 7.0624 7.0624 7.1693 7.1693 8.2139 8.2139 8.6026 8.6026 9.3134 9.3134 9.3359 9.3359 k = 0.3804 0.2196 0.5946 ( 4353 PWs) bands (ev): -20.2177 -20.2177 -20.1825 -20.1825 -7.0504 -7.0504 -6.9739 -6.9739 -5.3681 -5.3681 -5.0567 -5.0567 -4.8675 -4.8675 -4.6008 -4.6008 1.4162 1.4162 1.7677 1.7677 3.8487 3.8487 4.2853 4.2853 5.9915 5.9915 6.7229 6.7229 7.0997 7.0997 7.2271 7.2271 8.1951 8.1951 8.6056 8.6056 9.2981 9.2981 9.3401 9.3401 k = 0.3750 0.2165 0.6124 ( 4354 PWs) bands (ev): -20.2161 -20.2161 -20.1841 -20.1841 -7.0482 -7.0482 -6.9766 -6.9766 -5.3660 -5.3660 -5.0648 -5.0648 -4.8598 -4.8598 -4.6025 -4.6025 1.4308 1.4308 1.7464 1.7464 3.8710 3.8710 4.2963 4.2963 5.9647 5.9647 6.6582 6.6582 7.1349 7.1349 7.2815 7.2815 8.1755 8.1755 8.6172 8.6172 9.2781 9.2781 9.3438 9.3438 k = 0.6250-0.0722 0.4082 ( 4354 PWs) bands (ev): -20.2161 -20.2161 -20.1841 -20.1841 -7.0482 -7.0482 -6.9766 -6.9766 -5.3660 -5.3660 -5.0648 -5.0648 -4.8598 -4.8598 -4.6025 -4.6025 1.4307 1.4307 1.7465 1.7465 3.8711 3.8711 4.2963 4.2963 5.9645 5.9645 6.6583 6.6583 7.1349 7.1349 7.2816 7.2816 8.1755 8.1755 8.6172 8.6172 9.2782 9.2782 9.3437 9.3437 k = 0.6154-0.0888 0.4082 ( 4352 PWs) bands (ev): -20.2138 -20.2138 -20.1864 -20.1864 -7.0449 -7.0449 -6.9804 -6.9804 -5.3616 -5.3616 -5.0795 -5.0795 -4.8459 -4.8459 -4.6060 -4.6060 1.4494 1.4494 1.7158 1.7158 3.9145 3.9145 4.3161 4.3161 5.9172 5.9172 6.5456 6.5456 7.1955 7.1955 7.3744 7.3744 8.1399 8.1399 8.6411 8.6411 9.2393 9.2393 9.3435 9.3435 k = 0.6058-0.1055 0.4082 ( 4348 PWs) bands (ev): -20.2117 -20.2117 -20.1885 -20.1885 -7.0417 -7.0417 -6.9839 -6.9839 -5.3565 -5.3565 -5.0944 -5.0944 -4.8321 -4.8321 -4.6101 -4.6101 1.4655 1.4655 1.6875 1.6875 3.9626 3.9626 4.3360 4.3360 5.8720 5.8720 6.4343 6.4343 7.2579 7.2579 7.4704 7.4704 8.1031 8.1031 8.6562 8.6562 9.2038 9.2038 9.3328 9.3328 k = 0.5962-0.1221 0.4082 ( 4346 PWs) bands (ev): -20.2097 -20.2097 -20.1905 -20.1905 -7.0386 -7.0386 -6.9873 -6.9873 -5.3506 -5.3506 -5.1094 -5.1094 -4.8183 -4.8183 -4.6149 -4.6149 1.4794 1.4794 1.6616 1.6616 4.0145 4.0145 4.3556 4.3556 5.8294 5.8294 6.3250 6.3250 7.3219 7.3219 7.5697 7.5697 8.0661 8.0661 8.6652 8.6652 9.1717 9.1717 9.3106 9.3106 k = 0.5865-0.1388 0.4082 ( 4348 PWs) bands (ev): -20.2080 -20.2080 -20.1922 -20.1922 -7.0357 -7.0357 -6.9904 -6.9904 -5.3439 -5.3439 -5.1245 -5.1245 -4.8046 -4.8046 -4.6203 -4.6203 1.4912 1.4912 1.6382 1.6382 4.0696 4.0696 4.3746 4.3746 5.7899 5.7899 6.2186 6.2186 7.3871 7.3871 7.6720 7.6720 8.0297 8.0297 8.6704 8.6704 9.1428 9.1429 9.2789 9.2789 k = 0.5769-0.1554 0.4082 ( 4344 PWs) bands (ev): -20.2063 -20.2063 -20.1939 -20.1939 -7.0328 -7.0328 -6.9933 -6.9933 -5.3365 -5.3365 -5.1396 -5.1396 -4.7912 -4.7912 -4.6262 -4.6262 1.5011 1.5011 1.6173 1.6173 4.1269 4.1269 4.3927 4.3927 5.7537 5.7537 6.1159 6.1159 7.4531 7.4531 7.7774 7.7774 7.9948 7.9948 8.6738 8.6738 9.1173 9.1173 9.2404 9.2404 k = 0.5673-0.1721 0.4082 ( 4344 PWs) bands (ev): -20.2049 -20.2049 -20.1953 -20.1953 -7.0301 -7.0301 -6.9961 -6.9961 -5.3284 -5.3284 -5.1546 -5.1546 -4.7779 -4.7779 -4.6328 -4.6328 1.5094 1.5094 1.5988 1.5988 4.1853 4.1853 4.4096 4.4096 5.7212 5.7212 6.0178 6.0178 7.5193 7.5193 7.8857 7.8857 7.9621 7.9621 8.6766 8.6766 9.0947 9.0947 9.1897 9.1897 k = 0.5577-0.1887 0.4082 ( 4342 PWs) bands (ev): -20.2036 -20.2036 -20.1966 -20.1966 -7.0274 -7.0274 -6.9988 -6.9988 -5.3196 -5.3196 -5.1695 -5.1695 -4.7649 -4.7649 -4.6399 -4.6399 1.5162 1.5162 1.5828 1.5828 4.2435 4.2435 4.4250 4.4250 5.6926 5.6926 5.9256 5.9256 7.5848 7.5848 7.9320 7.9320 7.9970 7.9970 8.6796 8.6796 9.0740 9.0740 9.1000 9.1000 k = 0.5481-0.2054 0.4082 ( 4348 PWs) bands (ev): -20.2026 -20.2026 -20.1976 -20.1976 -7.0249 -7.0249 -7.0013 -7.0013 -5.3101 -5.3101 -5.1842 -5.1842 -4.7522 -4.7522 -4.6476 -4.6476 1.5217 1.5217 1.5692 1.5692 4.2998 4.2998 4.4386 4.4386 5.6681 5.6681 5.8409 5.8409 7.6482 7.6482 7.9057 7.9057 8.1108 8.1108 8.6831 8.6831 9.0034 9.0034 9.0607 9.0607 k = 0.5385-0.2221 0.4082 ( 4350 PWs) bands (ev): -20.2017 -20.2017 -20.1985 -20.1985 -7.0224 -7.0224 -7.0037 -7.0037 -5.2999 -5.2999 -5.1987 -5.1987 -4.7398 -4.7398 -4.6559 -4.6559 1.5261 1.5261 1.5580 1.5580 4.3521 4.3521 4.4501 4.4501 5.6478 5.6478 5.7656 5.7656 7.7078 7.7078 7.8834 7.8834 8.2273 8.2273 8.6871 8.6871 8.9188 8.9188 9.0468 9.0468 k = 0.5288-0.2387 0.4082 ( 4338 PWs) bands (ev): -20.2010 -20.2010 -20.1992 -20.1992 -7.0200 -7.0200 -7.0061 -7.0061 -5.2891 -5.2891 -5.2129 -5.2129 -4.7278 -4.7278 -4.6647 -4.6647 1.5294 1.5294 1.5493 1.5493 4.3977 4.3977 4.4592 4.4592 5.6319 5.6319 5.7022 5.7022 7.7608 7.7608 7.8655 7.8655 8.3463 8.3463 8.6914 8.6914 8.8459 8.8459 9.0349 9.0349 k = 0.5192-0.2554 0.4082 ( 4342 PWs) bands (ev): -20.2005 -20.2005 -20.1997 -20.1997 -7.0176 -7.0176 -7.0084 -7.0084 -5.2777 -5.2777 -5.2267 -5.2267 -4.7162 -4.7162 -4.6740 -4.6740 1.5319 1.5319 1.5428 1.5428 4.4338 4.4338 4.4658 4.4658 5.6204 5.6204 5.6536 5.6536 7.8036 7.8036 7.8525 7.8525 8.4675 8.4675 8.6954 8.6954 8.7888 8.7888 8.9746 8.9746 k = 0.5096-0.2720 0.4082 ( 4354 PWs) bands (ev): -20.2002 -20.2002 -20.2000 -20.2000 -7.0153 -7.0153 -7.0107 -7.0107 -5.2657 -5.2657 -5.2402 -5.2402 -4.7050 -4.7050 -4.6839 -4.6839 1.5338 1.5338 1.5385 1.5385 4.4575 4.4575 4.4693 4.4693 5.6136 5.6136 5.6229 5.6229 7.8319 7.8319 7.8446 7.8446 8.5900 8.5900 8.6982 8.6982 8.7519 8.7519 8.8495 8.8495 k = 0.5000-0.2887 0.4082 ( 4360 PWs) bands (ev): -20.2001 -20.2001 -20.2001 -20.2001 -7.0130 -7.0130 -7.0130 -7.0130 -5.2532 -5.2532 -5.2532 -5.2532 -4.6942 -4.6942 -4.6942 -4.6942 1.5357 1.5357 1.5358 1.5358 4.4681 4.4681 4.4681 4.4681 5.6117 5.6117 5.6119 5.6119 7.8418 7.8418 7.8419 7.8419 8.6948 8.6948 8.6949 8.6949 8.7432 8.7432 8.7433 8.7433 Writing output data file BaAl2.save init_run : 0.24s CPU 0.34s WALL ( 1 calls) electrons : 136.24s CPU 138.11s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 136.23s CPU 138.10s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.08s CPU 0.10s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 248 calls) cegterg : 125.77s CPU 127.37s WALL ( 512 calls) Called by sum_band: Called by *egterg: h_psi : 77.64s CPU 79.49s WALL ( 8518 calls) s_psi : 6.69s CPU 6.36s WALL ( 8518 calls) g_psi : 0.17s CPU 0.19s WALL ( 7758 calls) cdiaghg : 38.00s CPU 38.00s WALL ( 8006 calls) cegterg:over : 3.59s CPU 3.75s WALL ( 7758 calls) cegterg:upda : 3.72s CPU 3.74s WALL ( 7758 calls) cegterg:last : 1.88s CPU 1.88s WALL ( 1243 calls) cdiaghg:chol : 1.86s CPU 2.16s WALL ( 8006 calls) cdiaghg:inve : 1.03s CPU 1.09s WALL ( 8006 calls) cdiaghg:para : 2.34s CPU 2.21s WALL ( 16012 calls) Called by h_psi: h_psi:vloc : 64.86s CPU 66.51s WALL ( 8518 calls) h_psi:vnl : 12.62s CPU 12.82s WALL ( 8518 calls) add_vuspsi : 6.65s CPU 7.23s WALL ( 8518 calls) General routines calbec : 5.95s CPU 5.57s WALL ( 8518 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 60.99s CPU 62.74s WALL ( 590144 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.13s WALL ( 496 calls) Parallel routines fft_scatter : 19.98s CPU 20.44s WALL ( 590167 calls) PWSCF : 2m26.77s CPU 2m35.82s WALL This run was terminated on: 18:28:39 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=