Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:18:24 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: ./IN.save/ file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 57 31 8 1700 683 103 Max 58 32 9 1704 704 109 Sum 2053 1135 313 61239 24933 3839 bravais-lattice index = 14 lattice parameter (alat) = 9.6196 a.u. unit-cell volume = 629.4381 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.619578 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential I 7.00 126.90450 I( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 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 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_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= 294 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0113636 -0.0065608 0.0092784), wk = 0.0034014 k( 3) = ( 0.0227273 -0.0131216 0.0185567), wk = 0.0034014 k( 4) = ( 0.0340909 -0.0196824 0.0278351), wk = 0.0034014 k( 5) = ( 0.0454546 -0.0262432 0.0371135), wk = 0.0034014 k( 6) = ( 0.0568182 -0.0328040 0.0463918), wk = 0.0034014 k( 7) = ( 0.0681818 -0.0393648 0.0556702), wk = 0.0034014 k( 8) = ( 0.0795455 -0.0459256 0.0649486), wk = 0.0034014 k( 9) = ( 0.0909091 -0.0524864 0.0742270), wk = 0.0034014 k( 10) = ( 0.1022727 -0.0590472 0.0835053), wk = 0.0034014 k( 11) = ( 0.1136364 -0.0656080 0.0927837), wk = 0.0034014 k( 12) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0034014 k( 13) = ( 0.1363636 -0.0787296 0.1113404), wk = 0.0034014 k( 14) = ( 0.1477273 -0.0852904 0.1206188), wk = 0.0034014 k( 15) = ( 0.1590909 -0.0918512 0.1298972), wk = 0.0034014 k( 16) = ( 0.1704546 -0.0984120 0.1391756), wk = 0.0034014 k( 17) = ( 0.1818182 -0.1049728 0.1484539), wk = 0.0034014 k( 18) = ( 0.1931818 -0.1115336 0.1577323), wk = 0.0034014 k( 19) = ( 0.2045454 -0.1180944 0.1670107), wk = 0.0034014 k( 20) = ( 0.2159091 -0.1246552 0.1762890), wk = 0.0034014 k( 21) = ( 0.2272727 -0.1312160 0.1855674), wk = 0.0034014 k( 22) = ( 0.2386364 -0.1377768 0.1948458), wk = 0.0034014 k( 23) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0034014 k( 24) = ( 0.2613636 -0.1508984 0.2134025), wk = 0.0034014 k( 25) = ( 0.2727273 -0.1574592 0.2226809), wk = 0.0034014 k( 26) = ( 0.2840909 -0.1640200 0.2319593), wk = 0.0034014 k( 27) = ( 0.2954545 -0.1705808 0.2412376), wk = 0.0034014 k( 28) = ( 0.3068182 -0.1771416 0.2505160), wk = 0.0034014 k( 29) = ( 0.3181818 -0.1837024 0.2597944), wk = 0.0034014 k( 30) = ( 0.3295455 -0.1902632 0.2690727), wk = 0.0034014 k( 31) = ( 0.3409091 -0.1968240 0.2783511), wk = 0.0034014 k( 32) = ( 0.3522727 -0.2033848 0.2876295), wk = 0.0034014 k( 33) = ( 0.3636364 -0.2099456 0.2969078), wk = 0.0034014 k( 34) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0034014 k( 35) = ( 0.3863636 -0.2230672 0.3154646), wk = 0.0034014 k( 36) = ( 0.3977273 -0.2296279 0.3247430), wk = 0.0034014 k( 37) = ( 0.4090909 -0.2361887 0.3340213), wk = 0.0034014 k( 38) = ( 0.4204545 -0.2427495 0.3432997), wk = 0.0034014 k( 39) = ( 0.4318182 -0.2493103 0.3525781), wk = 0.0034014 k( 40) = ( 0.4431818 -0.2558711 0.3618564), wk = 0.0034014 k( 41) = ( 0.4545455 -0.2624319 0.3711348), wk = 0.0034014 k( 42) = ( 0.4659091 -0.2689927 0.3804132), wk = 0.0034014 k( 43) = ( 0.4772727 -0.2755535 0.3896916), wk = 0.0034014 k( 44) = ( 0.4886364 -0.2821143 0.3989699), wk = 0.0034014 k( 45) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0034014 k( 46) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0034014 k( 47) = ( 0.5000000 -0.2755535 0.4175267), wk = 0.0034014 k( 48) = ( 0.5000000 -0.2624319 0.4268050), wk = 0.0034014 k( 49) = ( 0.5000000 -0.2493103 0.4360834), wk = 0.0034014 k( 50) = ( 0.5000000 -0.2361887 0.4453618), wk = 0.0034014 k( 51) = ( 0.5000000 -0.2230672 0.4546401), wk = 0.0034014 k( 52) = ( 0.5000000 -0.2099456 0.4639185), wk = 0.0034014 k( 53) = ( 0.5000000 -0.1968240 0.4731969), wk = 0.0034014 k( 54) = ( 0.5000000 -0.1837024 0.4824753), wk = 0.0034014 k( 55) = ( 0.5000000 -0.1705808 0.4917536), wk = 0.0034014 k( 56) = ( 0.5000000 -0.1574592 0.5010320), wk = 0.0034014 k( 57) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0034014 k( 58) = ( 0.5000000 -0.1312160 0.5195887), wk = 0.0034014 k( 59) = ( 0.5000000 -0.1180944 0.5288671), wk = 0.0034014 k( 60) = ( 0.5000000 -0.1049728 0.5381455), wk = 0.0034014 k( 61) = ( 0.5000000 -0.0918512 0.5474238), wk = 0.0034014 k( 62) = ( 0.5000000 -0.0787296 0.5567022), wk = 0.0034014 k( 63) = ( 0.5000000 -0.0656080 0.5659806), wk = 0.0034014 k( 64) = ( 0.5000000 -0.0524864 0.5752590), wk = 0.0034014 k( 65) = ( 0.5000000 -0.0393648 0.5845373), wk = 0.0034014 k( 66) = ( 0.5000000 -0.0262432 0.5938157), wk = 0.0034014 k( 67) = ( 0.5000000 -0.0131216 0.6030941), wk = 0.0034014 k( 68) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0034014 k( 69) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0034014 k( 70) = ( 0.4921875 0.0135316 0.6123724), wk = 0.0034014 k( 71) = ( 0.4843750 0.0270633 0.6123724), wk = 0.0034014 k( 72) = ( 0.4765625 0.0405949 0.6123724), wk = 0.0034014 k( 73) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0034014 k( 74) = ( 0.4609375 0.0676582 0.6123724), wk = 0.0034014 k( 75) = ( 0.4531250 0.0811899 0.6123724), wk = 0.0034014 k( 76) = ( 0.4453125 0.0947215 0.6123724), wk = 0.0034014 k( 77) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0034014 k( 78) = ( 0.4296875 0.1217848 0.6123724), wk = 0.0034014 k( 79) = ( 0.4218750 0.1353165 0.6123724), wk = 0.0034014 k( 80) = ( 0.4140625 0.1488481 0.6123724), wk = 0.0034014 k( 81) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0034014 k( 82) = ( 0.3984375 0.1759114 0.6123724), wk = 0.0034014 k( 83) = ( 0.3906250 0.1894431 0.6123724), wk = 0.0034014 k( 84) = ( 0.3828125 0.2029747 0.6123724), wk = 0.0034014 k( 85) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0034014 k( 86) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0034014 k( 87) = ( 0.3670213 0.2118998 0.5993432), wk = 0.0034014 k( 88) = ( 0.3590426 0.2072933 0.5863140), wk = 0.0034014 k( 89) = ( 0.3510638 0.2026868 0.5732848), wk = 0.0034014 k( 90) = ( 0.3430851 0.1980803 0.5602556), wk = 0.0034014 k( 91) = ( 0.3351064 0.1934738 0.5472264), wk = 0.0034014 k( 92) = ( 0.3271277 0.1888672 0.5341972), wk = 0.0034014 k( 93) = ( 0.3191489 0.1842607 0.5211680), wk = 0.0034014 k( 94) = ( 0.3111702 0.1796542 0.5081388), wk = 0.0034014 k( 95) = ( 0.3031915 0.1750477 0.4951096), wk = 0.0034014 k( 96) = ( 0.2952128 0.1704412 0.4820804), wk = 0.0034014 k( 97) = ( 0.2872340 0.1658347 0.4690512), wk = 0.0034014 k( 98) = ( 0.2792553 0.1612281 0.4560220), wk = 0.0034014 k( 99) = ( 0.2712766 0.1566216 0.4429928), wk = 0.0034014 k( 100) = ( 0.2632979 0.1520151 0.4299636), wk = 0.0034014 k( 101) = ( 0.2553191 0.1474086 0.4169344), wk = 0.0034014 k( 102) = ( 0.2473404 0.1428021 0.4039052), wk = 0.0034014 k( 103) = ( 0.2393617 0.1381955 0.3908760), wk = 0.0034014 k( 104) = ( 0.2313830 0.1335890 0.3778468), wk = 0.0034014 k( 105) = ( 0.2234043 0.1289825 0.3648176), wk = 0.0034014 k( 106) = ( 0.2154255 0.1243760 0.3517884), wk = 0.0034014 k( 107) = ( 0.2074468 0.1197695 0.3387592), wk = 0.0034014 k( 108) = ( 0.1994681 0.1151630 0.3257300), wk = 0.0034014 k( 109) = ( 0.1914894 0.1105564 0.3127008), wk = 0.0034014 k( 110) = ( 0.1835106 0.1059499 0.2996716), wk = 0.0034014 k( 111) = ( 0.1755319 0.1013434 0.2866424), wk = 0.0034014 k( 112) = ( 0.1675532 0.0967369 0.2736132), wk = 0.0034014 k( 113) = ( 0.1595745 0.0921304 0.2605840), wk = 0.0034014 k( 114) = ( 0.1515957 0.0875238 0.2475548), wk = 0.0034014 k( 115) = ( 0.1436170 0.0829173 0.2345256), wk = 0.0034014 k( 116) = ( 0.1356383 0.0783108 0.2214964), wk = 0.0034014 k( 117) = ( 0.1276596 0.0737043 0.2084672), wk = 0.0034014 k( 118) = ( 0.1196809 0.0690978 0.1954380), wk = 0.0034014 k( 119) = ( 0.1117021 0.0644913 0.1824088), wk = 0.0034014 k( 120) = ( 0.1037234 0.0598847 0.1693796), wk = 0.0034014 k( 121) = ( 0.0957447 0.0552782 0.1563504), wk = 0.0034014 k( 122) = ( 0.0877660 0.0506717 0.1433212), wk = 0.0034014 k( 123) = ( 0.0797872 0.0460652 0.1302920), wk = 0.0034014 k( 124) = ( 0.0718085 0.0414587 0.1172628), wk = 0.0034014 k( 125) = ( 0.0638298 0.0368521 0.1042336), wk = 0.0034014 k( 126) = ( 0.0558511 0.0322456 0.0912044), wk = 0.0034014 k( 127) = ( 0.0478723 0.0276391 0.0781752), wk = 0.0034014 k( 128) = ( 0.0398936 0.0230326 0.0651460), wk = 0.0034014 k( 129) = ( 0.0319149 0.0184261 0.0521168), wk = 0.0034014 k( 130) = ( 0.0239362 0.0138196 0.0390876), wk = 0.0034014 k( 131) = ( 0.0159575 0.0092130 0.0260584), wk = 0.0034014 k( 132) = ( 0.0079787 0.0046065 0.0130292), wk = 0.0034014 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 135) = ( 0.0131579 0.0075967 0.0053717), wk = 0.0034014 k( 136) = ( 0.0263158 0.0151934 0.0107434), wk = 0.0034014 k( 137) = ( 0.0394737 0.0227901 0.0161151), wk = 0.0034014 k( 138) = ( 0.0526316 0.0303869 0.0214868), wk = 0.0034014 k( 139) = ( 0.0657895 0.0379836 0.0268584), wk = 0.0034014 k( 140) = ( 0.0789474 0.0455803 0.0322301), wk = 0.0034014 k( 141) = ( 0.0921053 0.0531770 0.0376018), wk = 0.0034014 k( 142) = ( 0.1052632 0.0607737 0.0429735), wk = 0.0034014 k( 143) = ( 0.1184210 0.0683704 0.0483452), wk = 0.0034014 k( 144) = ( 0.1315790 0.0759671 0.0537169), wk = 0.0034014 k( 145) = ( 0.1447368 0.0835639 0.0590886), wk = 0.0034014 k( 146) = ( 0.1578947 0.0911606 0.0644603), wk = 0.0034014 k( 147) = ( 0.1710526 0.0987573 0.0698319), wk = 0.0034014 k( 148) = ( 0.1842105 0.1063540 0.0752036), wk = 0.0034014 k( 149) = ( 0.1973684 0.1139507 0.0805753), wk = 0.0034014 k( 150) = ( 0.2105263 0.1215474 0.0859470), wk = 0.0034014 k( 151) = ( 0.2236842 0.1291441 0.0913187), wk = 0.0034014 k( 152) = ( 0.2368421 0.1367409 0.0966904), wk = 0.0034014 k( 153) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0034014 k( 154) = ( 0.2631579 0.1519343 0.1074338), wk = 0.0034014 k( 155) = ( 0.2763158 0.1595310 0.1128054), wk = 0.0034014 k( 156) = ( 0.2894737 0.1671277 0.1181771), wk = 0.0034014 k( 157) = ( 0.3026316 0.1747244 0.1235488), wk = 0.0034014 k( 158) = ( 0.3157895 0.1823211 0.1289205), wk = 0.0034014 k( 159) = ( 0.3289474 0.1899179 0.1342922), wk = 0.0034014 k( 160) = ( 0.3421053 0.1975146 0.1396639), wk = 0.0034014 k( 161) = ( 0.3552632 0.2051113 0.1450356), wk = 0.0034014 k( 162) = ( 0.3684211 0.2127080 0.1504073), wk = 0.0034014 k( 163) = ( 0.3815789 0.2203047 0.1557790), wk = 0.0034014 k( 164) = ( 0.3947368 0.2279014 0.1611506), wk = 0.0034014 k( 165) = ( 0.4078947 0.2354981 0.1665223), wk = 0.0034014 k( 166) = ( 0.4210526 0.2430948 0.1718940), wk = 0.0034014 k( 167) = ( 0.4342105 0.2506916 0.1772657), wk = 0.0034014 k( 168) = ( 0.4473684 0.2582883 0.1826374), wk = 0.0034014 k( 169) = ( 0.4605263 0.2658850 0.1880091), wk = 0.0034014 k( 170) = ( 0.4736842 0.2734817 0.1933808), wk = 0.0034014 k( 171) = ( 0.4868421 0.2810784 0.1987525), wk = 0.0034014 k( 172) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0034014 k( 173) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0034014 k( 174) = ( 0.5046296 0.2753105 0.2116843), wk = 0.0034014 k( 175) = ( 0.5092593 0.2619460 0.2192445), wk = 0.0034014 k( 176) = ( 0.5138889 0.2485814 0.2268046), wk = 0.0034014 k( 177) = ( 0.5185185 0.2352168 0.2343648), wk = 0.0034014 k( 178) = ( 0.5231482 0.2218522 0.2419249), wk = 0.0034014 k( 179) = ( 0.5277778 0.2084876 0.2494851), wk = 0.0034014 k( 180) = ( 0.5324074 0.1951230 0.2570452), wk = 0.0034014 k( 181) = ( 0.5370370 0.1817584 0.2646054), wk = 0.0034014 k( 182) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0034014 k( 183) = ( 0.5462963 0.1550292 0.2797257), wk = 0.0034014 k( 184) = ( 0.5509259 0.1416646 0.2872858), wk = 0.0034014 k( 185) = ( 0.5555556 0.1283001 0.2948460), wk = 0.0034014 k( 186) = ( 0.5601852 0.1149355 0.3024061), wk = 0.0034014 k( 187) = ( 0.5648148 0.1015709 0.3099663), wk = 0.0034014 k( 188) = ( 0.5694444 0.0882063 0.3175264), wk = 0.0034014 k( 189) = ( 0.5740741 0.0748417 0.3250866), wk = 0.0034014 k( 190) = ( 0.5787037 0.0614771 0.3326468), wk = 0.0034014 k( 191) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0034014 k( 192) = ( 0.5879630 0.0347479 0.3477671), wk = 0.0034014 k( 193) = ( 0.5925926 0.0213833 0.3553272), wk = 0.0034014 k( 194) = ( 0.5972222 0.0080188 0.3628874), wk = 0.0034014 k( 195) = ( 0.6018518 -0.0053458 0.3704475), wk = 0.0034014 k( 196) = ( 0.6064815 -0.0187104 0.3780077), wk = 0.0034014 k( 197) = ( 0.6111111 -0.0320750 0.3855678), wk = 0.0034014 k( 198) = ( 0.6157407 -0.0454396 0.3931280), wk = 0.0034014 k( 199) = ( 0.6203704 -0.0588042 0.4006881), wk = 0.0034014 k( 200) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0034014 k( 201) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0034014 k( 202) = ( 0.6171875 -0.0676582 0.4210060), wk = 0.0034014 k( 203) = ( 0.6093750 -0.0631477 0.4337638), wk = 0.0034014 k( 204) = ( 0.6015625 -0.0586371 0.4465216), wk = 0.0034014 k( 205) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0034014 k( 206) = ( 0.5859375 -0.0496160 0.4720371), wk = 0.0034014 k( 207) = ( 0.5781250 -0.0451055 0.4847948), wk = 0.0034014 k( 208) = ( 0.5703125 -0.0405949 0.4975526), wk = 0.0034014 k( 209) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0034014 k( 210) = ( 0.5546875 -0.0315738 0.5230681), wk = 0.0034014 k( 211) = ( 0.5468750 -0.0270633 0.5358259), wk = 0.0034014 k( 212) = ( 0.5390625 -0.0225527 0.5485836), wk = 0.0034014 k( 213) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0034014 k( 214) = ( 0.5234375 -0.0135316 0.5740992), wk = 0.0034014 k( 215) = ( 0.5156250 -0.0090211 0.5868569), wk = 0.0034014 k( 216) = ( 0.5078125 -0.0045105 0.5996147), wk = 0.0034014 k( 217) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0034014 k( 218) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0034014 k( 219) = ( 0.5000000 0.0093121 0.5992031), wk = 0.0034014 k( 220) = ( 0.5000000 0.0186242 0.5860338), wk = 0.0034014 k( 221) = ( 0.5000000 0.0279363 0.5728645), wk = 0.0034014 k( 222) = ( 0.5000000 0.0372484 0.5596952), wk = 0.0034014 k( 223) = ( 0.5000000 0.0465605 0.5465259), wk = 0.0034014 k( 224) = ( 0.5000000 0.0558726 0.5333566), wk = 0.0034014 k( 225) = ( 0.5000000 0.0651847 0.5201873), wk = 0.0034014 k( 226) = ( 0.5000000 0.0744968 0.5070180), wk = 0.0034014 k( 227) = ( 0.5000000 0.0838089 0.4938487), wk = 0.0034014 k( 228) = ( 0.5000000 0.0931210 0.4806794), wk = 0.0034014 k( 229) = ( 0.5000000 0.1024331 0.4675101), wk = 0.0034014 k( 230) = ( 0.5000000 0.1117452 0.4543408), wk = 0.0034014 k( 231) = ( 0.5000000 0.1210573 0.4411715), wk = 0.0034014 k( 232) = ( 0.5000000 0.1303694 0.4280022), wk = 0.0034014 k( 233) = ( 0.5000000 0.1396815 0.4148329), wk = 0.0034014 k( 234) = ( 0.5000000 0.1489936 0.4016636), wk = 0.0034014 k( 235) = ( 0.5000000 0.1583057 0.3884943), wk = 0.0034014 k( 236) = ( 0.5000000 0.1676178 0.3753250), wk = 0.0034014 k( 237) = ( 0.5000000 0.1769299 0.3621557), wk = 0.0034014 k( 238) = ( 0.5000000 0.1862420 0.3489864), wk = 0.0034014 k( 239) = ( 0.5000000 0.1955541 0.3358171), wk = 0.0034014 k( 240) = ( 0.5000000 0.2048662 0.3226479), wk = 0.0034014 k( 241) = ( 0.5000000 0.2141783 0.3094785), wk = 0.0034014 k( 242) = ( 0.5000000 0.2234904 0.2963092), wk = 0.0034014 k( 243) = ( 0.5000000 0.2328025 0.2831399), wk = 0.0034014 k( 244) = ( 0.5000000 0.2421146 0.2699706), wk = 0.0034014 k( 245) = ( 0.5000000 0.2514267 0.2568013), wk = 0.0034014 k( 246) = ( 0.5000000 0.2607388 0.2436320), wk = 0.0034014 k( 247) = ( 0.5000000 0.2700509 0.2304627), wk = 0.0034014 k( 248) = ( 0.5000000 0.2793630 0.2172935), wk = 0.0034014 k( 249) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0034014 k( 250) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0034014 k( 251) = ( 0.4953704 0.2860022 0.2192445), wk = 0.0034014 k( 252) = ( 0.4907407 0.2833293 0.2343648), wk = 0.0034014 k( 253) = ( 0.4861111 0.2806564 0.2494851), wk = 0.0034014 k( 254) = ( 0.4814815 0.2779835 0.2646054), wk = 0.0034014 k( 255) = ( 0.4768519 0.2753105 0.2797257), wk = 0.0034014 k( 256) = ( 0.4722222 0.2726376 0.2948460), wk = 0.0034014 k( 257) = ( 0.4675926 0.2699647 0.3099663), wk = 0.0034014 k( 258) = ( 0.4629630 0.2672918 0.3250866), wk = 0.0034014 k( 259) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0034014 k( 260) = ( 0.4537037 0.2619460 0.3553272), wk = 0.0034014 k( 261) = ( 0.4490741 0.2592730 0.3704475), wk = 0.0034014 k( 262) = ( 0.4444444 0.2566001 0.3855678), wk = 0.0034014 k( 263) = ( 0.4398148 0.2539272 0.4006881), wk = 0.0034014 k( 264) = ( 0.4351852 0.2512543 0.4158084), wk = 0.0034014 k( 265) = ( 0.4305556 0.2485814 0.4309287), wk = 0.0034014 k( 266) = ( 0.4259259 0.2459085 0.4460491), wk = 0.0034014 k( 267) = ( 0.4212963 0.2432355 0.4611694), wk = 0.0034014 k( 268) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0034014 k( 269) = ( 0.4120370 0.2378897 0.4914100), wk = 0.0034014 k( 270) = ( 0.4074074 0.2352168 0.5065303), wk = 0.0034014 k( 271) = ( 0.4027778 0.2325439 0.5216506), wk = 0.0034014 k( 272) = ( 0.3981481 0.2298709 0.5367709), wk = 0.0034014 k( 273) = ( 0.3935185 0.2271980 0.5518912), wk = 0.0034014 k( 274) = ( 0.3888889 0.2245251 0.5670115), wk = 0.0034014 k( 275) = ( 0.3842593 0.2218522 0.5821318), wk = 0.0034014 k( 276) = ( 0.3796296 0.2191793 0.5972521), wk = 0.0034014 k( 277) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0034014 k( 278) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0034014 k( 279) = ( 0.6171875 -0.0857004 0.4082483), wk = 0.0034014 k( 280) = ( 0.6093750 -0.0992321 0.4082483), wk = 0.0034014 k( 281) = ( 0.6015625 -0.1127637 0.4082483), wk = 0.0034014 k( 282) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0034014 k( 283) = ( 0.5859375 -0.1398270 0.4082483), wk = 0.0034014 k( 284) = ( 0.5781250 -0.1533587 0.4082483), wk = 0.0034014 k( 285) = ( 0.5703125 -0.1668903 0.4082483), wk = 0.0034014 k( 286) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0034014 k( 287) = ( 0.5546875 -0.1939536 0.4082483), wk = 0.0034014 k( 288) = ( 0.5468750 -0.2074853 0.4082483), wk = 0.0034014 k( 289) = ( 0.5390625 -0.2210169 0.4082483), wk = 0.0034014 k( 290) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0034014 k( 291) = ( 0.5234375 -0.2480802 0.4082483), wk = 0.0034014 k( 292) = ( 0.5156250 -0.2616118 0.4082483), wk = 0.0034014 k( 293) = ( 0.5078125 -0.2751435 0.4082483), wk = 0.0034014 k( 294) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0034014 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0113636 -0.0000000 0.0113636), wk = 0.0034014 k( 3) = ( 0.0227273 -0.0000000 0.0227273), wk = 0.0034014 k( 4) = ( 0.0340909 -0.0000000 0.0340909), wk = 0.0034014 k( 5) = ( 0.0454546 -0.0000000 0.0454546), wk = 0.0034014 k( 6) = ( 0.0568182 -0.0000000 0.0568182), wk = 0.0034014 k( 7) = ( 0.0681818 -0.0000000 0.0681818), wk = 0.0034014 k( 8) = ( 0.0795455 -0.0000000 0.0795455), wk = 0.0034014 k( 9) = ( 0.0909091 -0.0000000 0.0909091), wk = 0.0034014 k( 10) = ( 0.1022727 -0.0000000 0.1022727), wk = 0.0034014 k( 11) = ( 0.1136364 -0.0000000 0.1136364), wk = 0.0034014 k( 12) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0034014 k( 13) = ( 0.1363636 -0.0000000 0.1363636), wk = 0.0034014 k( 14) = ( 0.1477273 0.0000000 0.1477273), wk = 0.0034014 k( 15) = ( 0.1590909 -0.0000000 0.1590909), wk = 0.0034014 k( 16) = ( 0.1704546 -0.0000000 0.1704546), wk = 0.0034014 k( 17) = ( 0.1818182 -0.0000000 0.1818182), wk = 0.0034014 k( 18) = ( 0.1931818 -0.0000000 0.1931818), wk = 0.0034014 k( 19) = ( 0.2045454 -0.0000000 0.2045455), wk = 0.0034014 k( 20) = ( 0.2159091 -0.0000000 0.2159091), wk = 0.0034014 k( 21) = ( 0.2272727 -0.0000000 0.2272727), wk = 0.0034014 k( 22) = ( 0.2386364 -0.0000000 0.2386364), wk = 0.0034014 k( 23) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0034014 k( 24) = ( 0.2613636 -0.0000000 0.2613636), wk = 0.0034014 k( 25) = ( 0.2727273 0.0000000 0.2727273), wk = 0.0034014 k( 26) = ( 0.2840909 -0.0000000 0.2840909), wk = 0.0034014 k( 27) = ( 0.2954545 -0.0000000 0.2954545), wk = 0.0034014 k( 28) = ( 0.3068182 -0.0000000 0.3068182), wk = 0.0034014 k( 29) = ( 0.3181818 -0.0000000 0.3181818), wk = 0.0034014 k( 30) = ( 0.3295455 -0.0000000 0.3295455), wk = 0.0034014 k( 31) = ( 0.3409091 -0.0000000 0.3409091), wk = 0.0034014 k( 32) = ( 0.3522727 -0.0000000 0.3522727), wk = 0.0034014 k( 33) = ( 0.3636364 -0.0000000 0.3636364), wk = 0.0034014 k( 34) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0034014 k( 35) = ( 0.3863636 -0.0000000 0.3863636), wk = 0.0034014 k( 36) = ( 0.3977273 -0.0000000 0.3977273), wk = 0.0034014 k( 37) = ( 0.4090909 -0.0000000 0.4090909), wk = 0.0034014 k( 38) = ( 0.4204545 -0.0000000 0.4204545), wk = 0.0034014 k( 39) = ( 0.4318182 -0.0000000 0.4318182), wk = 0.0034014 k( 40) = ( 0.4431818 -0.0000000 0.4431818), wk = 0.0034014 k( 41) = ( 0.4545455 -0.0000000 0.4545455), wk = 0.0034014 k( 42) = ( 0.4659091 -0.0000000 0.4659091), wk = 0.0034014 k( 43) = ( 0.4772727 -0.0000000 0.4772727), wk = 0.0034014 k( 44) = ( 0.4886364 -0.0000000 0.4886364), wk = 0.0034014 k( 45) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0034014 k( 46) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0034014 k( 47) = ( 0.5000000 0.0113636 0.5113636), wk = 0.0034014 k( 48) = ( 0.5000000 0.0227273 0.5227273), wk = 0.0034014 k( 49) = ( 0.5000000 0.0340909 0.5340909), wk = 0.0034014 k( 50) = ( 0.5000000 0.0454545 0.5454545), wk = 0.0034014 k( 51) = ( 0.5000000 0.0568182 0.5568182), wk = 0.0034014 k( 52) = ( 0.5000000 0.0681818 0.5681818), wk = 0.0034014 k( 53) = ( 0.5000000 0.0795454 0.5795455), wk = 0.0034014 k( 54) = ( 0.5000000 0.0909091 0.5909091), wk = 0.0034014 k( 55) = ( 0.5000000 0.1022727 0.6022727), wk = 0.0034014 k( 56) = ( 0.5000000 0.1136364 0.6136364), wk = 0.0034014 k( 57) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0034014 k( 58) = ( 0.5000000 0.1363636 0.6363636), wk = 0.0034014 k( 59) = ( 0.5000000 0.1477273 0.6477273), wk = 0.0034014 k( 60) = ( 0.5000000 0.1590909 0.6590909), wk = 0.0034014 k( 61) = ( 0.5000000 0.1704545 0.6704545), wk = 0.0034014 k( 62) = ( 0.5000000 0.1818182 0.6818182), wk = 0.0034014 k( 63) = ( 0.5000000 0.1931818 0.6931818), wk = 0.0034014 k( 64) = ( 0.5000000 0.2045454 0.7045455), wk = 0.0034014 k( 65) = ( 0.5000000 0.2159091 0.7159091), wk = 0.0034014 k( 66) = ( 0.5000000 0.2272727 0.7272727), wk = 0.0034014 k( 67) = ( 0.5000000 0.2386364 0.7386364), wk = 0.0034014 k( 68) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0034014 k( 69) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0034014 k( 70) = ( 0.4921875 0.2578125 0.7500000), wk = 0.0034014 k( 71) = ( 0.4843750 0.2656250 0.7500000), wk = 0.0034014 k( 72) = ( 0.4765625 0.2734375 0.7500000), wk = 0.0034014 k( 73) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0034014 k( 74) = ( 0.4609375 0.2890625 0.7500000), wk = 0.0034014 k( 75) = ( 0.4531250 0.2968750 0.7500000), wk = 0.0034014 k( 76) = ( 0.4453125 0.3046875 0.7500000), wk = 0.0034014 k( 77) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0034014 k( 78) = ( 0.4296875 0.3203125 0.7500000), wk = 0.0034014 k( 79) = ( 0.4218750 0.3281250 0.7500000), wk = 0.0034014 k( 80) = ( 0.4140625 0.3359375 0.7500000), wk = 0.0034014 k( 81) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0034014 k( 82) = ( 0.3984375 0.3515625 0.7500000), wk = 0.0034014 k( 83) = ( 0.3906250 0.3593750 0.7500000), wk = 0.0034014 k( 84) = ( 0.3828125 0.3671875 0.7500000), wk = 0.0034014 k( 85) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0034014 k( 86) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0034014 k( 87) = ( 0.3670213 0.3670213 0.7340425), wk = 0.0034014 k( 88) = ( 0.3590426 0.3590425 0.7180851), wk = 0.0034014 k( 89) = ( 0.3510638 0.3510638 0.7021277), wk = 0.0034014 k( 90) = ( 0.3430851 0.3430851 0.6861702), wk = 0.0034014 k( 91) = ( 0.3351064 0.3351064 0.6702128), wk = 0.0034014 k( 92) = ( 0.3271277 0.3271277 0.6542553), wk = 0.0034014 k( 93) = ( 0.3191489 0.3191489 0.6382979), wk = 0.0034014 k( 94) = ( 0.3111702 0.3111702 0.6223404), wk = 0.0034014 k( 95) = ( 0.3031915 0.3031915 0.6063830), wk = 0.0034014 k( 96) = ( 0.2952128 0.2952128 0.5904255), wk = 0.0034014 k( 97) = ( 0.2872340 0.2872340 0.5744681), wk = 0.0034014 k( 98) = ( 0.2792553 0.2792553 0.5585106), wk = 0.0034014 k( 99) = ( 0.2712766 0.2712766 0.5425532), wk = 0.0034014 k( 100) = ( 0.2632979 0.2632979 0.5265957), wk = 0.0034014 k( 101) = ( 0.2553191 0.2553191 0.5106383), wk = 0.0034014 k( 102) = ( 0.2473404 0.2473404 0.4946809), wk = 0.0034014 k( 103) = ( 0.2393617 0.2393617 0.4787234), wk = 0.0034014 k( 104) = ( 0.2313830 0.2313830 0.4627660), wk = 0.0034014 k( 105) = ( 0.2234043 0.2234043 0.4468085), wk = 0.0034014 k( 106) = ( 0.2154255 0.2154255 0.4308511), wk = 0.0034014 k( 107) = ( 0.2074468 0.2074468 0.4148936), wk = 0.0034014 k( 108) = ( 0.1994681 0.1994681 0.3989362), wk = 0.0034014 k( 109) = ( 0.1914894 0.1914894 0.3829787), wk = 0.0034014 k( 110) = ( 0.1835106 0.1835106 0.3670213), wk = 0.0034014 k( 111) = ( 0.1755319 0.1755319 0.3510638), wk = 0.0034014 k( 112) = ( 0.1675532 0.1675532 0.3351064), wk = 0.0034014 k( 113) = ( 0.1595745 0.1595745 0.3191489), wk = 0.0034014 k( 114) = ( 0.1515957 0.1515957 0.3031915), wk = 0.0034014 k( 115) = ( 0.1436170 0.1436170 0.2872340), wk = 0.0034014 k( 116) = ( 0.1356383 0.1356383 0.2712766), wk = 0.0034014 k( 117) = ( 0.1276596 0.1276596 0.2553191), wk = 0.0034014 k( 118) = ( 0.1196809 0.1196808 0.2393617), wk = 0.0034014 k( 119) = ( 0.1117021 0.1117021 0.2234043), wk = 0.0034014 k( 120) = ( 0.1037234 0.1037234 0.2074468), wk = 0.0034014 k( 121) = ( 0.0957447 0.0957447 0.1914894), wk = 0.0034014 k( 122) = ( 0.0877660 0.0877660 0.1755319), wk = 0.0034014 k( 123) = ( 0.0797872 0.0797872 0.1595745), wk = 0.0034014 k( 124) = ( 0.0718085 0.0718085 0.1436170), wk = 0.0034014 k( 125) = ( 0.0638298 0.0638298 0.1276596), wk = 0.0034014 k( 126) = ( 0.0558511 0.0558511 0.1117021), wk = 0.0034014 k( 127) = ( 0.0478723 0.0478723 0.0957447), wk = 0.0034014 k( 128) = ( 0.0398936 0.0398936 0.0797872), wk = 0.0034014 k( 129) = ( 0.0319149 0.0319149 0.0638298), wk = 0.0034014 k( 130) = ( 0.0239362 0.0239362 0.0478723), wk = 0.0034014 k( 131) = ( 0.0159575 0.0159575 0.0319149), wk = 0.0034014 k( 132) = ( 0.0079787 0.0079787 0.0159575), wk = 0.0034014 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 135) = ( 0.0131579 0.0131579 0.0131579), wk = 0.0034014 k( 136) = ( 0.0263158 0.0263158 0.0263158), wk = 0.0034014 k( 137) = ( 0.0394737 0.0394737 0.0394737), wk = 0.0034014 k( 138) = ( 0.0526316 0.0526316 0.0526316), wk = 0.0034014 k( 139) = ( 0.0657895 0.0657895 0.0657895), wk = 0.0034014 k( 140) = ( 0.0789474 0.0789474 0.0789474), wk = 0.0034014 k( 141) = ( 0.0921053 0.0921053 0.0921053), wk = 0.0034014 k( 142) = ( 0.1052632 0.1052632 0.1052632), wk = 0.0034014 k( 143) = ( 0.1184210 0.1184210 0.1184211), wk = 0.0034014 k( 144) = ( 0.1315790 0.1315790 0.1315790), wk = 0.0034014 k( 145) = ( 0.1447368 0.1447368 0.1447368), wk = 0.0034014 k( 146) = ( 0.1578947 0.1578947 0.1578947), wk = 0.0034014 k( 147) = ( 0.1710526 0.1710526 0.1710526), wk = 0.0034014 k( 148) = ( 0.1842105 0.1842105 0.1842105), wk = 0.0034014 k( 149) = ( 0.1973684 0.1973684 0.1973684), wk = 0.0034014 k( 150) = ( 0.2105263 0.2105263 0.2105263), wk = 0.0034014 k( 151) = ( 0.2236842 0.2236842 0.2236842), wk = 0.0034014 k( 152) = ( 0.2368421 0.2368421 0.2368421), wk = 0.0034014 k( 153) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034014 k( 154) = ( 0.2631579 0.2631579 0.2631579), wk = 0.0034014 k( 155) = ( 0.2763158 0.2763158 0.2763158), wk = 0.0034014 k( 156) = ( 0.2894737 0.2894737 0.2894737), wk = 0.0034014 k( 157) = ( 0.3026316 0.3026316 0.3026316), wk = 0.0034014 k( 158) = ( 0.3157895 0.3157895 0.3157895), wk = 0.0034014 k( 159) = ( 0.3289474 0.3289474 0.3289474), wk = 0.0034014 k( 160) = ( 0.3421053 0.3421053 0.3421053), wk = 0.0034014 k( 161) = ( 0.3552632 0.3552632 0.3552632), wk = 0.0034014 k( 162) = ( 0.3684211 0.3684210 0.3684211), wk = 0.0034014 k( 163) = ( 0.3815789 0.3815789 0.3815789), wk = 0.0034014 k( 164) = ( 0.3947368 0.3947368 0.3947368), wk = 0.0034014 k( 165) = ( 0.4078947 0.4078947 0.4078947), wk = 0.0034014 k( 166) = ( 0.4210526 0.4210526 0.4210526), wk = 0.0034014 k( 167) = ( 0.4342105 0.4342105 0.4342105), wk = 0.0034014 k( 168) = ( 0.4473684 0.4473684 0.4473684), wk = 0.0034014 k( 169) = ( 0.4605263 0.4605263 0.4605263), wk = 0.0034014 k( 170) = ( 0.4736842 0.4736842 0.4736842), wk = 0.0034014 k( 171) = ( 0.4868421 0.4868421 0.4868421), wk = 0.0034014 k( 172) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 k( 173) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 k( 174) = ( 0.5046296 0.4907407 0.5046296), wk = 0.0034014 k( 175) = ( 0.5092593 0.4814815 0.5092593), wk = 0.0034014 k( 176) = ( 0.5138889 0.4722222 0.5138889), wk = 0.0034014 k( 177) = ( 0.5185185 0.4629630 0.5185185), wk = 0.0034014 k( 178) = ( 0.5231482 0.4537037 0.5231482), wk = 0.0034014 k( 179) = ( 0.5277778 0.4444444 0.5277778), wk = 0.0034014 k( 180) = ( 0.5324074 0.4351852 0.5324074), wk = 0.0034014 k( 181) = ( 0.5370370 0.4259259 0.5370370), wk = 0.0034014 k( 182) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0034014 k( 183) = ( 0.5462963 0.4074074 0.5462963), wk = 0.0034014 k( 184) = ( 0.5509259 0.3981481 0.5509259), wk = 0.0034014 k( 185) = ( 0.5555556 0.3888889 0.5555556), wk = 0.0034014 k( 186) = ( 0.5601852 0.3796296 0.5601852), wk = 0.0034014 k( 187) = ( 0.5648148 0.3703704 0.5648148), wk = 0.0034014 k( 188) = ( 0.5694444 0.3611111 0.5694444), wk = 0.0034014 k( 189) = ( 0.5740741 0.3518518 0.5740741), wk = 0.0034014 k( 190) = ( 0.5787037 0.3425926 0.5787037), wk = 0.0034014 k( 191) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0034014 k( 192) = ( 0.5879630 0.3240741 0.5879630), wk = 0.0034014 k( 193) = ( 0.5925926 0.3148148 0.5925926), wk = 0.0034014 k( 194) = ( 0.5972222 0.3055556 0.5972222), wk = 0.0034014 k( 195) = ( 0.6018518 0.2962963 0.6018518), wk = 0.0034014 k( 196) = ( 0.6064815 0.2870370 0.6064815), wk = 0.0034014 k( 197) = ( 0.6111111 0.2777778 0.6111111), wk = 0.0034014 k( 198) = ( 0.6157407 0.2685185 0.6157407), wk = 0.0034014 k( 199) = ( 0.6203704 0.2592593 0.6203704), wk = 0.0034014 k( 200) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0034014 k( 201) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0034014 k( 202) = ( 0.6171875 0.2500000 0.6328125), wk = 0.0034014 k( 203) = ( 0.6093750 0.2500000 0.6406250), wk = 0.0034014 k( 204) = ( 0.6015625 0.2500000 0.6484375), wk = 0.0034014 k( 205) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0034014 k( 206) = ( 0.5859375 0.2500000 0.6640625), wk = 0.0034014 k( 207) = ( 0.5781250 0.2500000 0.6718750), wk = 0.0034014 k( 208) = ( 0.5703125 0.2500000 0.6796875), wk = 0.0034014 k( 209) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0034014 k( 210) = ( 0.5546875 0.2500000 0.6953125), wk = 0.0034014 k( 211) = ( 0.5468750 0.2500000 0.7031250), wk = 0.0034014 k( 212) = ( 0.5390625 0.2500000 0.7109375), wk = 0.0034014 k( 213) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0034014 k( 214) = ( 0.5234375 0.2500000 0.7265625), wk = 0.0034014 k( 215) = ( 0.5156250 0.2500000 0.7343750), wk = 0.0034014 k( 216) = ( 0.5078125 0.2500000 0.7421875), wk = 0.0034014 k( 217) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0034014 k( 218) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0034014 k( 219) = ( 0.5000000 0.2580645 0.7419355), wk = 0.0034014 k( 220) = ( 0.5000000 0.2661290 0.7338710), wk = 0.0034014 k( 221) = ( 0.5000000 0.2741936 0.7258064), wk = 0.0034014 k( 222) = ( 0.5000000 0.2822581 0.7177419), wk = 0.0034014 k( 223) = ( 0.5000000 0.2903226 0.7096774), wk = 0.0034014 k( 224) = ( 0.5000000 0.2983871 0.7016129), wk = 0.0034014 k( 225) = ( 0.5000000 0.3064516 0.6935484), wk = 0.0034014 k( 226) = ( 0.5000000 0.3145161 0.6854839), wk = 0.0034014 k( 227) = ( 0.5000000 0.3225807 0.6774193), wk = 0.0034014 k( 228) = ( 0.5000000 0.3306452 0.6693548), wk = 0.0034014 k( 229) = ( 0.5000000 0.3387097 0.6612903), wk = 0.0034014 k( 230) = ( 0.5000000 0.3467742 0.6532258), wk = 0.0034014 k( 231) = ( 0.5000000 0.3548387 0.6451613), wk = 0.0034014 k( 232) = ( 0.5000000 0.3629032 0.6370968), wk = 0.0034014 k( 233) = ( 0.5000000 0.3709677 0.6290323), wk = 0.0034014 k( 234) = ( 0.5000000 0.3790323 0.6209677), wk = 0.0034014 k( 235) = ( 0.5000000 0.3870968 0.6129032), wk = 0.0034014 k( 236) = ( 0.5000000 0.3951613 0.6048387), wk = 0.0034014 k( 237) = ( 0.5000000 0.4032258 0.5967742), wk = 0.0034014 k( 238) = ( 0.5000000 0.4112903 0.5887097), wk = 0.0034014 k( 239) = ( 0.5000000 0.4193548 0.5806452), wk = 0.0034014 k( 240) = ( 0.5000000 0.4274193 0.5725807), wk = 0.0034014 k( 241) = ( 0.5000000 0.4354839 0.5645161), wk = 0.0034014 k( 242) = ( 0.5000000 0.4435484 0.5564516), wk = 0.0034014 k( 243) = ( 0.5000000 0.4516129 0.5483871), wk = 0.0034014 k( 244) = ( 0.5000000 0.4596774 0.5403226), wk = 0.0034014 k( 245) = ( 0.5000000 0.4677419 0.5322581), wk = 0.0034014 k( 246) = ( 0.5000000 0.4758064 0.5241936), wk = 0.0034014 k( 247) = ( 0.5000000 0.4838710 0.5161290), wk = 0.0034014 k( 248) = ( 0.5000000 0.4919355 0.5080645), wk = 0.0034014 k( 249) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 k( 250) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 k( 251) = ( 0.4953704 0.4953704 0.5092593), wk = 0.0034014 k( 252) = ( 0.4907407 0.4907407 0.5185185), wk = 0.0034014 k( 253) = ( 0.4861111 0.4861111 0.5277778), wk = 0.0034014 k( 254) = ( 0.4814815 0.4814815 0.5370370), wk = 0.0034014 k( 255) = ( 0.4768519 0.4768518 0.5462963), wk = 0.0034014 k( 256) = ( 0.4722222 0.4722222 0.5555556), wk = 0.0034014 k( 257) = ( 0.4675926 0.4675926 0.5648148), wk = 0.0034014 k( 258) = ( 0.4629630 0.4629630 0.5740741), wk = 0.0034014 k( 259) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0034014 k( 260) = ( 0.4537037 0.4537037 0.5925926), wk = 0.0034014 k( 261) = ( 0.4490741 0.4490741 0.6018518), wk = 0.0034014 k( 262) = ( 0.4444444 0.4444444 0.6111111), wk = 0.0034014 k( 263) = ( 0.4398148 0.4398148 0.6203704), wk = 0.0034014 k( 264) = ( 0.4351852 0.4351852 0.6296296), wk = 0.0034014 k( 265) = ( 0.4305556 0.4305556 0.6388889), wk = 0.0034014 k( 266) = ( 0.4259259 0.4259259 0.6481482), wk = 0.0034014 k( 267) = ( 0.4212963 0.4212963 0.6574074), wk = 0.0034014 k( 268) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0034014 k( 269) = ( 0.4120370 0.4120370 0.6759259), wk = 0.0034014 k( 270) = ( 0.4074074 0.4074074 0.6851852), wk = 0.0034014 k( 271) = ( 0.4027778 0.4027778 0.6944444), wk = 0.0034014 k( 272) = ( 0.3981481 0.3981481 0.7037037), wk = 0.0034014 k( 273) = ( 0.3935185 0.3935185 0.7129630), wk = 0.0034014 k( 274) = ( 0.3888889 0.3888889 0.7222222), wk = 0.0034014 k( 275) = ( 0.3842593 0.3842593 0.7314815), wk = 0.0034014 k( 276) = ( 0.3796296 0.3796296 0.7407407), wk = 0.0034014 k( 277) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0034014 k( 278) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0034014 k( 279) = ( 0.6171875 0.2343750 0.6171875), wk = 0.0034014 k( 280) = ( 0.6093750 0.2187500 0.6093750), wk = 0.0034014 k( 281) = ( 0.6015625 0.2031250 0.6015625), wk = 0.0034014 k( 282) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0034014 k( 283) = ( 0.5859375 0.1718750 0.5859375), wk = 0.0034014 k( 284) = ( 0.5781250 0.1562500 0.5781250), wk = 0.0034014 k( 285) = ( 0.5703125 0.1406250 0.5703125), wk = 0.0034014 k( 286) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0034014 k( 287) = ( 0.5546875 0.1093750 0.5546875), wk = 0.0034014 k( 288) = ( 0.5468750 0.0937500 0.5468750), wk = 0.0034014 k( 289) = ( 0.5390625 0.0781250 0.5390625), wk = 0.0034014 k( 290) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0034014 k( 291) = ( 0.5234375 0.0468750 0.5234375), wk = 0.0034014 k( 292) = ( 0.5156250 0.0312500 0.5156250), wk = 0.0034014 k( 293) = ( 0.5078125 0.0156250 0.5078125), wk = 0.0034014 k( 294) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0034014 Dense grid: 61239 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 24933 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 178, 20) NL pseudopotentials 0.07 Mb ( 89, 48) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1701) G-vector shells 0.00 Mb ( 453) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.22 Mb ( 178, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.03 Mb ( 48, 2, 20) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./IN.save/charge-density.dat Starting wfc are 16 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.6 secs Computing kpt #: 2 total cpu time spent up to now is 1.9 secs Computing kpt #: 3 total cpu time spent up to now is 2.1 secs Computing kpt #: 4 total cpu time spent up to now is 2.3 secs Computing kpt #: 5 total cpu time spent up to now is 2.5 secs Computing kpt #: 6 total cpu time spent up to now is 2.7 secs Computing kpt #: 7 total cpu time spent up to now is 2.9 secs Computing kpt #: 8 total cpu time spent up to now is 3.0 secs Computing kpt #: 9 total cpu time spent up to now is 3.2 secs Computing kpt #: 10 total cpu time spent up to now is 3.4 secs Computing kpt #: 11 total cpu time spent up to now is 3.5 secs Computing kpt #: 12 total cpu time spent up to now is 3.7 secs Computing kpt #: 13 total cpu time spent up to now is 3.8 secs Computing kpt #: 14 total cpu time spent up to now is 4.0 secs Computing kpt #: 15 total cpu time spent up to now is 4.1 secs Computing kpt #: 16 total cpu time spent up to now is 4.2 secs Computing kpt #: 17 total cpu time spent up to now is 4.4 secs Computing kpt #: 18 total cpu time spent up to now is 4.5 secs Computing kpt #: 19 total cpu time spent up to now is 4.6 secs Computing kpt #: 20 total cpu time spent up to now is 4.7 secs Computing kpt #: 21 total cpu time spent up to now is 4.9 secs Computing kpt #: 22 total cpu time spent up to now is 5.0 secs Computing kpt #: 23 total cpu time spent up to now is 5.1 secs Computing kpt #: 24 total cpu time spent up to now is 5.2 secs Computing kpt #: 25 total cpu time spent up to now is 5.3 secs Computing kpt #: 26 total cpu time spent up to now is 5.4 secs Computing kpt #: 27 total cpu time spent up to now is 5.6 secs Computing kpt #: 28 total cpu time spent up to now is 5.7 secs Computing kpt #: 29 total cpu time spent up to now is 5.8 secs Computing kpt #: 30 total cpu time spent up to now is 5.9 secs Computing kpt #: 31 total cpu time spent up to now is 6.0 secs Computing kpt #: 32 total cpu time spent up to now is 6.1 secs Computing kpt #: 33 total cpu time spent up to now is 6.3 secs Computing kpt #: 34 total cpu time spent up to now is 6.4 secs Computing kpt #: 35 total cpu time spent up to now is 6.5 secs Computing kpt #: 36 total cpu time spent up to now is 6.6 secs Computing kpt #: 37 total cpu time spent up to now is 6.7 secs Computing kpt #: 38 total cpu time spent up to now is 6.8 secs Computing kpt #: 39 total cpu time spent up to now is 7.0 secs Computing kpt #: 40 total cpu time spent up to now is 7.1 secs Computing kpt #: 41 total cpu time spent up to now is 7.2 secs Computing kpt #: 42 total cpu time spent up to now is 7.4 secs Computing kpt #: 43 total cpu time spent up to now is 7.5 secs Computing kpt #: 44 total cpu time spent up to now is 7.7 secs Computing kpt #: 45 total cpu time spent up to now is 7.8 secs Computing kpt #: 46 total cpu time spent up to now is 7.9 secs Computing kpt #: 47 total cpu time spent up to now is 8.0 secs Computing kpt #: 48 total cpu time spent up to now is 8.1 secs Computing kpt #: 49 total cpu time spent up to now is 8.2 secs Computing kpt #: 50 total cpu time spent up to now is 8.3 secs Computing kpt #: 51 total cpu time spent up to now is 8.5 secs Computing kpt #: 52 total cpu time spent up to now is 8.6 secs Computing kpt #: 53 total cpu time spent up to now is 8.7 secs Computing kpt #: 54 total cpu time spent up to now is 8.8 secs Computing kpt #: 55 total cpu time spent up to now is 8.9 secs Computing kpt #: 56 total cpu time spent up to now is 9.0 secs Computing kpt #: 57 total cpu time spent up to now is 9.1 secs Computing kpt #: 58 total cpu time spent up to now is 9.3 secs Computing kpt #: 59 total cpu time spent up to now is 9.4 secs Computing kpt #: 60 total cpu time spent up to now is 9.5 secs Computing kpt #: 61 total cpu time spent up to now is 9.6 secs Computing kpt #: 62 total cpu time spent up to now is 9.7 secs Computing kpt #: 63 total cpu time spent up to now is 9.9 secs Computing kpt #: 64 total cpu time spent up to now is 10.1 secs Computing kpt #: 65 total cpu time spent up to now is 10.2 secs Computing kpt #: 66 total cpu time spent up to now is 10.3 secs Computing kpt #: 67 total cpu time spent up to now is 10.4 secs Computing kpt #: 68 total cpu time spent up to now is 10.6 secs Computing kpt #: 69 total cpu time spent up to now is 10.7 secs Computing kpt #: 70 total cpu time spent up to now is 10.8 secs Computing kpt #: 71 total cpu time spent up to now is 10.9 secs Computing kpt #: 72 total cpu time spent up to now is 11.1 secs Computing kpt #: 73 total cpu time spent up to now is 11.2 secs Computing kpt #: 74 total cpu time spent up to now is 11.3 secs Computing kpt #: 75 total cpu time spent up to now is 11.4 secs Computing kpt #: 76 total cpu time spent up to now is 11.6 secs Computing kpt #: 77 total cpu time spent up to now is 11.7 secs Computing kpt #: 78 total cpu time spent up to now is 11.8 secs Computing kpt #: 79 total cpu time spent up to now is 11.9 secs Computing kpt #: 80 total cpu time spent up to now is 12.1 secs Computing kpt #: 81 total cpu time spent up to now is 12.2 secs Computing kpt #: 82 total cpu time spent up to now is 12.3 secs Computing kpt #: 83 total cpu time spent up to now is 12.4 secs Computing kpt #: 84 total cpu time spent up to now is 12.5 secs Computing kpt #: 85 total cpu time spent up to now is 12.7 secs Computing kpt #: 86 total cpu time spent up to now is 12.8 secs Computing kpt #: 87 total cpu time spent up to now is 12.9 secs Computing kpt #: 88 total cpu time spent up to now is 13.0 secs Computing kpt #: 89 total cpu time spent up to now is 13.2 secs Computing kpt #: 90 total cpu time spent up to now is 13.3 secs Computing kpt #: 91 total cpu time spent up to now is 13.4 secs Computing kpt #: 92 total cpu time spent up to now is 13.5 secs Computing kpt #: 93 total cpu time spent up to now is 13.7 secs Computing kpt #: 94 total cpu time spent up to now is 13.8 secs Computing kpt #: 95 total cpu time spent up to now is 13.9 secs Computing kpt #: 96 total cpu time spent up to now is 14.1 secs Computing kpt #: 97 total cpu time spent up to now is 14.2 secs Computing kpt #: 98 total cpu time spent up to now is 14.3 secs Computing kpt #: 99 total cpu time spent up to now is 14.4 secs Computing kpt #: 100 total cpu time spent up to now is 14.6 secs Computing kpt #: 101 total cpu time spent up to now is 14.7 secs Computing kpt #: 102 total cpu time spent up to now is 14.8 secs Computing kpt #: 103 total cpu time spent up to now is 15.0 secs Computing kpt #: 104 total cpu time spent up to now is 15.1 secs Computing kpt #: 105 total cpu time spent up to now is 15.2 secs Computing kpt #: 106 total cpu time spent up to now is 15.4 secs Computing kpt #: 107 total cpu time spent up to now is 15.5 secs Computing kpt #: 108 total cpu time spent up to now is 15.6 secs Computing kpt #: 109 total cpu time spent up to now is 15.8 secs Computing kpt #: 110 total cpu time spent up to now is 15.9 secs Computing kpt #: 111 total cpu time spent up to now is 16.1 secs Computing kpt #: 112 total cpu time spent up to now is 16.2 secs Computing kpt #: 113 total cpu time spent up to now is 16.3 secs Computing kpt #: 114 total cpu time spent up to now is 16.5 secs Computing kpt #: 115 total cpu time spent up to now is 16.6 secs Computing kpt #: 116 total cpu time spent up to now is 16.8 secs Computing kpt #: 117 total cpu time spent up to now is 16.9 secs Computing kpt #: 118 total cpu time spent up to now is 17.1 secs Computing kpt #: 119 total cpu time spent up to now is 17.2 secs Computing kpt #: 120 total cpu time spent up to now is 17.4 secs Computing kpt #: 121 total cpu time spent up to now is 17.6 secs Computing kpt #: 122 total cpu time spent up to now is 17.7 secs Computing kpt #: 123 total cpu time spent up to now is 17.9 secs Computing kpt #: 124 total cpu time spent up to now is 18.0 secs Computing kpt #: 125 total cpu time spent up to now is 18.2 secs Computing kpt #: 126 total cpu time spent up to now is 18.4 secs Computing kpt #: 127 total cpu time spent up to now is 18.6 secs Computing kpt #: 128 total cpu time spent up to now is 18.8 secs Computing kpt #: 129 total cpu time spent up to now is 19.0 secs Computing kpt #: 130 total cpu time spent up to now is 19.2 secs Computing kpt #: 131 total cpu time spent up to now is 19.4 secs Computing kpt #: 132 total cpu time spent up to now is 19.8 secs Computing kpt #: 133 total cpu time spent up to now is 19.9 secs Computing kpt #: 134 total cpu time spent up to now is 20.0 secs Computing kpt #: 135 total cpu time spent up to now is 20.2 secs Computing kpt #: 136 total cpu time spent up to now is 20.5 secs Computing kpt #: 137 total cpu time spent up to now is 20.7 secs Computing kpt #: 138 total cpu time spent up to now is 20.9 secs Computing kpt #: 139 total cpu time spent up to now is 21.1 secs Computing kpt #: 140 total cpu time spent up to now is 21.3 secs Computing kpt #: 141 total cpu time spent up to now is 21.5 secs Computing kpt #: 142 total cpu time spent up to now is 21.7 secs Computing kpt #: 143 total cpu time spent up to now is 21.8 secs Computing kpt #: 144 total cpu time spent up to now is 22.0 secs Computing kpt #: 145 total cpu time spent up to now is 22.2 secs Computing kpt #: 146 total cpu time spent up to now is 22.3 secs Computing kpt #: 147 total cpu time spent up to now is 22.5 secs Computing kpt #: 148 total cpu time spent up to now is 22.7 secs Computing kpt #: 149 total cpu time spent up to now is 22.8 secs Computing kpt #: 150 total cpu time spent up to now is 23.0 secs Computing kpt #: 151 total cpu time spent up to now is 23.1 secs Computing kpt #: 152 total cpu time spent up to now is 23.3 secs Computing kpt #: 153 total cpu time spent up to now is 23.4 secs Computing kpt #: 154 total cpu time spent up to now is 23.6 secs Computing kpt #: 155 total cpu time spent up to now is 23.7 secs Computing kpt #: 156 total cpu time spent up to now is 23.9 secs Computing kpt #: 157 total cpu time spent up to now is 24.0 secs Computing kpt #: 158 total cpu time spent up to now is 24.2 secs Computing kpt #: 159 total cpu time spent up to now is 24.4 secs Computing kpt #: 160 total cpu time spent up to now is 24.5 secs Computing kpt #: 161 total cpu time spent up to now is 24.7 secs Computing kpt #: 162 total cpu time spent up to now is 24.8 secs Computing kpt #: 163 total cpu time spent up to now is 25.0 secs Computing kpt #: 164 total cpu time spent up to now is 25.2 secs Computing kpt #: 165 total cpu time spent up to now is 25.4 secs Computing kpt #: 166 total cpu time spent up to now is 25.6 secs Computing kpt #: 167 total cpu time spent up to now is 25.7 secs Computing kpt #: 168 total cpu time spent up to now is 25.9 secs Computing kpt #: 169 total cpu time spent up to now is 26.1 secs Computing kpt #: 170 total cpu time spent up to now is 26.4 secs Computing kpt #: 171 total cpu time spent up to now is 26.6 secs Computing kpt #: 172 total cpu time spent up to now is 26.8 secs Computing kpt #: 173 total cpu time spent up to now is 27.1 secs Computing kpt #: 174 total cpu time spent up to now is 27.3 secs Computing kpt #: 175 total cpu time spent up to now is 27.5 secs Computing kpt #: 176 total cpu time spent up to now is 27.7 secs Computing kpt #: 177 total cpu time spent up to now is 27.9 secs Computing kpt #: 178 total cpu time spent up to now is 28.0 secs Computing kpt #: 179 total cpu time spent up to now is 28.2 secs Computing kpt #: 180 total cpu time spent up to now is 28.4 secs Computing kpt #: 181 total cpu time spent up to now is 28.5 secs Computing kpt #: 182 total cpu time spent up to now is 28.7 secs Computing kpt #: 183 total cpu time spent up to now is 28.8 secs Computing kpt #: 184 total cpu time spent up to now is 29.0 secs Computing kpt #: 185 total cpu time spent up to now is 29.1 secs Computing kpt #: 186 total cpu time spent up to now is 29.2 secs Computing kpt #: 187 total cpu time spent up to now is 29.4 secs Computing kpt #: 188 total cpu time spent up to now is 29.5 secs Computing kpt #: 189 total cpu time spent up to now is 29.6 secs Computing kpt #: 190 total cpu time spent up to now is 29.8 secs Computing kpt #: 191 total cpu time spent up to now is 29.9 secs Computing kpt #: 192 total cpu time spent up to now is 30.0 secs Computing kpt #: 193 total cpu time spent up to now is 30.2 secs Computing kpt #: 194 total cpu time spent up to now is 30.3 secs Computing kpt #: 195 total cpu time spent up to now is 30.4 secs Computing kpt #: 196 total cpu time spent up to now is 30.5 secs Computing kpt #: 197 total cpu time spent up to now is 30.7 secs Computing kpt #: 198 total cpu time spent up to now is 30.8 secs Computing kpt #: 199 total cpu time spent up to now is 30.9 secs Computing kpt #: 200 total cpu time spent up to now is 31.0 secs Computing kpt #: 201 total cpu time spent up to now is 31.2 secs Computing kpt #: 202 total cpu time spent up to now is 31.3 secs Computing kpt #: 203 total cpu time spent up to now is 31.4 secs Computing kpt #: 204 total cpu time spent up to now is 31.5 secs Computing kpt #: 205 total cpu time spent up to now is 31.6 secs Computing kpt #: 206 total cpu time spent up to now is 31.8 secs Computing kpt #: 207 total cpu time spent up to now is 31.9 secs Computing kpt #: 208 total cpu time spent up to now is 32.1 secs Computing kpt #: 209 total cpu time spent up to now is 32.2 secs Computing kpt #: 210 total cpu time spent up to now is 32.3 secs Computing kpt #: 211 total cpu time spent up to now is 32.4 secs Computing kpt #: 212 total cpu time spent up to now is 32.6 secs Computing kpt #: 213 total cpu time spent up to now is 32.7 secs Computing kpt #: 214 total cpu time spent up to now is 32.8 secs Computing kpt #: 215 total cpu time spent up to now is 32.9 secs Computing kpt #: 216 total cpu time spent up to now is 33.1 secs Computing kpt #: 217 total cpu time spent up to now is 33.2 secs Computing kpt #: 218 total cpu time spent up to now is 33.3 secs Computing kpt #: 219 total cpu time spent up to now is 33.4 secs Computing kpt #: 220 total cpu time spent up to now is 33.6 secs Computing kpt #: 221 total cpu time spent up to now is 33.7 secs Computing kpt #: 222 total cpu time spent up to now is 33.8 secs Computing kpt #: 223 total cpu time spent up to now is 33.9 secs Computing kpt #: 224 total cpu time spent up to now is 34.0 secs Computing kpt #: 225 total cpu time spent up to now is 34.2 secs Computing kpt #: 226 total cpu time spent up to now is 34.3 secs Computing kpt #: 227 total cpu time spent up to now is 34.4 secs Computing kpt #: 228 total cpu time spent up to now is 34.5 secs Computing kpt #: 229 total cpu time spent up to now is 34.6 secs Computing kpt #: 230 total cpu time spent up to now is 34.8 secs Computing kpt #: 231 total cpu time spent up to now is 34.9 secs Computing kpt #: 232 total cpu time spent up to now is 35.0 secs Computing kpt #: 233 total cpu time spent up to now is 35.1 secs Computing kpt #: 234 total cpu time spent up to now is 35.3 secs Computing kpt #: 235 total cpu time spent up to now is 35.4 secs Computing kpt #: 236 total cpu time spent up to now is 35.5 secs Computing kpt #: 237 total cpu time spent up to now is 35.7 secs Computing kpt #: 238 total cpu time spent up to now is 35.8 secs Computing kpt #: 239 total cpu time spent up to now is 36.0 secs Computing kpt #: 240 total cpu time spent up to now is 36.1 secs Computing kpt #: 241 total cpu time spent up to now is 36.3 secs Computing kpt #: 242 total cpu time spent up to now is 36.4 secs Computing kpt #: 243 total cpu time spent up to now is 36.6 secs Computing kpt #: 244 total cpu time spent up to now is 36.8 secs Computing kpt #: 245 total cpu time spent up to now is 36.9 secs Computing kpt #: 246 total cpu time spent up to now is 37.1 secs Computing kpt #: 247 total cpu time spent up to now is 37.3 secs Computing kpt #: 248 total cpu time spent up to now is 37.5 secs Computing kpt #: 249 total cpu time spent up to now is 37.8 secs Computing kpt #: 250 total cpu time spent up to now is 38.0 secs Computing kpt #: 251 total cpu time spent up to now is 38.2 secs Computing kpt #: 252 total cpu time spent up to now is 38.4 secs Computing kpt #: 253 total cpu time spent up to now is 38.6 secs Computing kpt #: 254 total cpu time spent up to now is 38.7 secs Computing kpt #: 255 total cpu time spent up to now is 38.9 secs Computing kpt #: 256 total cpu time spent up to now is 39.1 secs Computing kpt #: 257 total cpu time spent up to now is 39.2 secs Computing kpt #: 258 total cpu time spent up to now is 39.4 secs Computing kpt #: 259 total cpu time spent up to now is 39.5 secs Computing kpt #: 260 total cpu time spent up to now is 39.7 secs Computing kpt #: 261 total cpu time spent up to now is 39.8 secs Computing kpt #: 262 total cpu time spent up to now is 39.9 secs Computing kpt #: 263 total cpu time spent up to now is 40.1 secs Computing kpt #: 264 total cpu time spent up to now is 40.2 secs Computing kpt #: 265 total cpu time spent up to now is 40.3 secs Computing kpt #: 266 total cpu time spent up to now is 40.5 secs Computing kpt #: 267 total cpu time spent up to now is 40.6 secs Computing kpt #: 268 total cpu time spent up to now is 40.7 secs Computing kpt #: 269 total cpu time spent up to now is 40.8 secs Computing kpt #: 270 total cpu time spent up to now is 41.0 secs Computing kpt #: 271 total cpu time spent up to now is 41.1 secs Computing kpt #: 272 total cpu time spent up to now is 41.2 secs Computing kpt #: 273 total cpu time spent up to now is 41.4 secs Computing kpt #: 274 total cpu time spent up to now is 41.5 secs Computing kpt #: 275 total cpu time spent up to now is 41.6 secs Computing kpt #: 276 total cpu time spent up to now is 41.8 secs Computing kpt #: 277 total cpu time spent up to now is 41.9 secs Computing kpt #: 278 total cpu time spent up to now is 42.0 secs Computing kpt #: 279 total cpu time spent up to now is 42.1 secs Computing kpt #: 280 total cpu time spent up to now is 42.2 secs Computing kpt #: 281 total cpu time spent up to now is 42.4 secs Computing kpt #: 282 total cpu time spent up to now is 42.6 secs Computing kpt #: 283 total cpu time spent up to now is 42.7 secs Computing kpt #: 284 total cpu time spent up to now is 42.8 secs Computing kpt #: 285 total cpu time spent up to now is 42.9 secs Computing kpt #: 286 total cpu time spent up to now is 43.0 secs Computing kpt #: 287 total cpu time spent up to now is 43.1 secs Computing kpt #: 288 total cpu time spent up to now is 43.2 secs Computing kpt #: 289 total cpu time spent up to now is 43.4 secs Computing kpt #: 290 total cpu time spent up to now is 43.5 secs Computing kpt #: 291 total cpu time spent up to now is 43.6 secs Computing kpt #: 292 total cpu time spent up to now is 43.7 secs Computing kpt #: 293 total cpu time spent up to now is 43.8 secs Computing kpt #: 294 total cpu time spent up to now is 43.9 secs ethr = 8.33E-08, avg # of iterations = 21.6 total cpu time spent up to now is 43.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3119 PWs) bands (ev): -13.3595 -13.3595 -12.5309 -12.5309 -3.0104 -3.0104 -2.1919 -2.1919 -2.1919 -2.1919 -1.3327 -1.3327 -1.0076 -1.0076 -1.0076 -1.0076 4.3828 4.3828 7.1717 7.1717 k = 0.0114-0.0066 0.0093 ( 3119 PWs) bands (ev): -13.3592 -13.3592 -12.5312 -12.5312 -3.0105 -3.0105 -2.1925 -2.1925 -2.1911 -2.1911 -1.3334 -1.3334 -1.0098 -1.0098 -1.0073 -1.0073 4.3862 4.3862 7.1690 7.1690 k = 0.0227-0.0131 0.0186 ( 3119 PWs) bands (ev): -13.3581 -13.3581 -12.5321 -12.5321 -3.0109 -3.0109 -2.1942 -2.1942 -2.1886 -2.1886 -1.3353 -1.3353 -1.0165 -1.0165 -1.0067 -1.0067 4.3965 4.3965 7.1581 7.1581 k = 0.0341-0.0197 0.0278 ( 3119 PWs) bands (ev): -13.3564 -13.3564 -12.5336 -12.5336 -3.0115 -3.0115 -2.1971 -2.1971 -2.1846 -2.1846 -1.3387 -1.3387 -1.0273 -1.0273 -1.0056 -1.0056 4.4135 4.4135 7.1368 7.1368 k = 0.0455-0.0262 0.0371 ( 3119 PWs) bands (ev): -13.3540 -13.3540 -12.5358 -12.5358 -3.0124 -3.0124 -2.2012 -2.2012 -2.1789 -2.1789 -1.3439 -1.3439 -1.0416 -1.0416 -1.0040 -1.0040 4.4371 4.4371 7.1062 7.1062 k = 0.0568-0.0328 0.0464 ( 3115 PWs) bands (ev): -13.3509 -13.3509 -12.5384 -12.5384 -3.0137 -3.0137 -2.2064 -2.2064 -2.1717 -2.1717 -1.3514 -1.3514 -1.0584 -1.0584 -1.0020 -1.0020 4.4669 4.4669 7.0679 7.0679 k = 0.0682-0.0394 0.0557 ( 3107 PWs) bands (ev): -13.3471 -13.3471 -12.5417 -12.5417 -3.0155 -3.0155 -2.2126 -2.2126 -2.1630 -2.1630 -1.3619 -1.3619 -1.0767 -1.0767 -0.9996 -0.9996 4.5028 4.5028 7.0230 7.0230 k = 0.0795-0.0459 0.0649 ( 3099 PWs) bands (ev): -13.3427 -13.3427 -12.5454 -12.5454 -3.0178 -3.0178 -2.2199 -2.2199 -2.1529 -2.1529 -1.3762 -1.3762 -1.0952 -1.0952 -0.9968 -0.9968 4.5443 4.5443 6.9728 6.9728 k = 0.0909-0.0525 0.0742 ( 3091 PWs) bands (ev): -13.3377 -13.3377 -12.5497 -12.5497 -3.0209 -3.0209 -2.2281 -2.2281 -2.1416 -2.1416 -1.3948 -1.3948 -1.1125 -1.1125 -0.9935 -0.9935 4.5911 4.5911 6.9183 6.9183 k = 0.1023-0.0590 0.0835 ( 3091 PWs) bands (ev): -13.3320 -13.3320 -12.5545 -12.5545 -3.0247 -3.0247 -2.2373 -2.2373 -2.1295 -2.1295 -1.4182 -1.4182 -1.1275 -1.1275 -0.9899 -0.9899 4.6428 4.6428 6.8605 6.8605 k = 0.1136-0.0656 0.0928 ( 3099 PWs) bands (ev): -13.3258 -13.3258 -12.5597 -12.5597 -3.0294 -3.0294 -2.2474 -2.2474 -2.1169 -2.1169 -1.4460 -1.4460 -1.1396 -1.1396 -0.9860 -0.9860 4.6990 4.6990 6.8001 6.8001 k = 0.1250-0.0722 0.1021 ( 3107 PWs) bands (ev): -13.3191 -13.3191 -12.5654 -12.5654 -3.0351 -3.0351 -2.2583 -2.2583 -2.1046 -2.1046 -1.4772 -1.4772 -1.1484 -1.1484 -0.9817 -0.9817 4.7592 4.7592 6.7381 6.7381 k = 0.1364-0.0787 0.1113 ( 3123 PWs) bands (ev): -13.3119 -13.3119 -12.5714 -12.5714 -3.0418 -3.0418 -2.2699 -2.2699 -2.0935 -2.0935 -1.5102 -1.5102 -1.1544 -1.1544 -0.9771 -0.9771 4.8231 4.8231 6.6748 6.6748 k = 0.1477-0.0853 0.1206 ( 3123 PWs) bands (ev): -13.3042 -13.3042 -12.5778 -12.5778 -3.0496 -3.0496 -2.2822 -2.2822 -2.0850 -2.0850 -1.5427 -1.5427 -1.1577 -1.1577 -0.9721 -0.9721 4.8903 4.8903 6.6111 6.6111 k = 0.1591-0.0919 0.1299 ( 3103 PWs) bands (ev): -13.2960 -13.2960 -12.5845 -12.5845 -3.0586 -3.0586 -2.2951 -2.2951 -2.0809 -2.0809 -1.5720 -1.5720 -1.1587 -1.1587 -0.9668 -0.9668 4.9604 4.9604 6.5471 6.5471 k = 0.1705-0.0984 0.1392 ( 3103 PWs) bands (ev): -13.2874 -13.2874 -12.5915 -12.5915 -3.0687 -3.0687 -2.3085 -2.3085 -2.0833 -2.0833 -1.5954 -1.5954 -1.1580 -1.1580 -0.9613 -0.9613 5.0330 5.0330 6.4835 6.4835 k = 0.1818-0.1050 0.1485 ( 3114 PWs) bands (ev): -13.2785 -13.2785 -12.5986 -12.5986 -3.0801 -3.0801 -2.3224 -2.3224 -2.0941 -2.0941 -1.6103 -1.6103 -1.1557 -1.1557 -0.9556 -0.9556 5.1078 5.1078 6.4204 6.4204 k = 0.1932-0.1115 0.1577 ( 3114 PWs) bands (ev): -13.2693 -13.2693 -12.6060 -12.6060 -3.0927 -3.0927 -2.3366 -2.3366 -2.1142 -2.1142 -1.6153 -1.6153 -1.1522 -1.1522 -0.9496 -0.9496 5.1845 5.1845 6.3583 6.3583 k = 0.2045-0.1181 0.1670 ( 3114 PWs) bands (ev): -13.2598 -13.2598 -12.6135 -12.6135 -3.1065 -3.1065 -2.3511 -2.3511 -2.1434 -2.1434 -1.6101 -1.6101 -1.1475 -1.1475 -0.9435 -0.9435 5.2626 5.2626 6.2973 6.2973 k = 0.2159-0.1247 0.1763 ( 3102 PWs) bands (ev): -13.2501 -13.2501 -12.6210 -12.6210 -3.1216 -3.1216 -2.3658 -2.3658 -2.1800 -2.1800 -1.5960 -1.5960 -1.1418 -1.1418 -0.9372 -0.9372 5.3420 5.3420 6.2376 6.2376 k = 0.2273-0.1312 0.1856 ( 3102 PWs) bands (ev): -13.2403 -13.2403 -12.6286 -12.6286 -3.1379 -3.1379 -2.3807 -2.3807 -2.2222 -2.2222 -1.5748 -1.5748 -1.1350 -1.1350 -0.9308 -0.9308 5.4222 5.4222 6.1795 6.1795 k = 0.2386-0.1378 0.1948 ( 3102 PWs) bands (ev): -13.2303 -13.2303 -12.6362 -12.6362 -3.1554 -3.1554 -2.3956 -2.3956 -2.2680 -2.2680 -1.5483 -1.5483 -1.1273 -1.1273 -0.9243 -0.9243 5.5029 5.5029 6.1230 6.1230 k = 0.2500-0.1443 0.2041 ( 3122 PWs) bands (ev): -13.2203 -13.2203 -12.6437 -12.6437 -3.1740 -3.1740 -2.4105 -2.4105 -2.3157 -2.3157 -1.5181 -1.5181 -1.1187 -1.1187 -0.9177 -0.9177 5.5838 5.5838 6.0684 6.0684 k = 0.2614-0.1509 0.2134 ( 3086 PWs) bands (ev): -13.2103 -13.2103 -12.6511 -12.6511 -3.1938 -3.1938 -2.4252 -2.4252 -2.3641 -2.3641 -1.4852 -1.4852 -1.1087 -1.1087 -0.9111 -0.9111 5.6645 5.6645 6.0156 6.0156 k = 0.2727-0.1575 0.2227 ( 3086 PWs) bands (ev): -13.2004 -13.2004 -12.6584 -12.6584 -3.2147 -3.2147 -2.4398 -2.4398 -2.4122 -2.4122 -1.4509 -1.4509 -1.0976 -1.0976 -0.9045 -0.9045 5.7446 5.7446 5.9649 5.9649 k = 0.2841-0.1640 0.2320 ( 3086 PWs) bands (ev): -13.1906 -13.1906 -12.6655 -12.6655 -3.2366 -3.2366 -2.4593 -2.4593 -2.4542 -2.4542 -1.4162 -1.4162 -1.0851 -1.0851 -0.8980 -0.8980 5.8235 5.8235 5.9163 5.9163 k = 0.2955-0.1706 0.2412 ( 3086 PWs) bands (ev): -13.1809 -13.1809 -12.6724 -12.6724 -3.2594 -3.2594 -2.5046 -2.5046 -2.4682 -2.4682 -1.3820 -1.3820 -1.0710 -1.0710 -0.8915 -0.8915 5.8699 5.8699 5.9009 5.9009 k = 0.3068-0.1771 0.2505 ( 3090 PWs) bands (ev): -13.1715 -13.1715 -12.6790 -12.6790 -3.2831 -3.2831 -2.5479 -2.5479 -2.4819 -2.4819 -1.3491 -1.3491 -1.0549 -1.0549 -0.8852 -0.8852 5.8257 5.8257 5.9762 5.9762 k = 0.3182-0.1837 0.2598 ( 3090 PWs) bands (ev): -13.1624 -13.1624 -12.6854 -12.6854 -3.3073 -3.3073 -2.5887 -2.5887 -2.4951 -2.4951 -1.3183 -1.3183 -1.0366 -1.0366 -0.8791 -0.8791 5.7838 5.7838 6.0487 6.0487 k = 0.3295-0.1903 0.2691 ( 3090 PWs) bands (ev): -13.1536 -13.1536 -12.6914 -12.6914 -3.3321 -3.3321 -2.6269 -2.6269 -2.5079 -2.5079 -1.2901 -1.2901 -1.0161 -1.0161 -0.8731 -0.8731 5.7442 5.7442 6.1178 6.1178 k = 0.3409-0.1968 0.2784 ( 3090 PWs) bands (ev): -13.1452 -13.1452 -12.6970 -12.6970 -3.3570 -3.3570 -2.6623 -2.6623 -2.5200 -2.5200 -1.2650 -1.2650 -0.9933 -0.9933 -0.8673 -0.8673 5.7070 5.7070 6.1828 6.1828 k = 0.3523-0.2034 0.2876 ( 3090 PWs) bands (ev): -13.1373 -13.1373 -12.7023 -12.7023 -3.3819 -3.3819 -2.6948 -2.6948 -2.5316 -2.5316 -1.2431 -1.2431 -0.9686 -0.9686 -0.8618 -0.8618 5.6723 5.6723 6.2430 6.2430 k = 0.3636-0.2099 0.2969 ( 3090 PWs) bands (ev): -13.1298 -13.1298 -12.7072 -12.7072 -3.4065 -3.4065 -2.7244 -2.7244 -2.5425 -2.5425 -1.2242 -1.2242 -0.9425 -0.9425 -0.8565 -0.8565 5.6400 5.6400 6.2979 6.2979 k = 0.3750-0.2165 0.3062 ( 3090 PWs) bands (ev): -13.1228 -13.1228 -12.7117 -12.7117 -3.4304 -3.4304 -2.7512 -2.7512 -2.5527 -2.5527 -1.2082 -1.2082 -0.9155 -0.9155 -0.8516 -0.8516 5.6102 5.6102 6.3469 6.3469 k = 0.3864-0.2231 0.3155 ( 3090 PWs) bands (ev): -13.1163 -13.1163 -12.7157 -12.7157 -3.4535 -3.4535 -2.7753 -2.7753 -2.5622 -2.5622 -1.1947 -1.1947 -0.8884 -0.8884 -0.8469 -0.8469 5.5830 5.5830 6.3897 6.3897 k = 0.3977-0.2296 0.3247 ( 3094 PWs) bands (ev): -13.1104 -13.1104 -12.7194 -12.7194 -3.4753 -3.4753 -2.7966 -2.7966 -2.5708 -2.5708 -1.1834 -1.1834 -0.8619 -0.8619 -0.8427 -0.8427 5.5582 5.5582 6.4262 6.4262 k = 0.4091-0.2362 0.3340 ( 3090 PWs) bands (ev): -13.1051 -13.1051 -12.7226 -12.7226 -3.4957 -3.4957 -2.8154 -2.8154 -2.5787 -2.5787 -1.1738 -1.1738 -0.8388 -0.8388 -0.8365 -0.8365 5.5361 5.5361 6.4565 6.4565 k = 0.4205-0.2427 0.3433 ( 3098 PWs) bands (ev): -13.1005 -13.1005 -12.7254 -12.7254 -3.5143 -3.5143 -2.8317 -2.8317 -2.5857 -2.5857 -1.1659 -1.1659 -0.8353 -0.8353 -0.8130 -0.8130 5.5164 5.5164 6.4809 6.4809 k = 0.4318-0.2493 0.3526 ( 3094 PWs) bands (ev): -13.0964 -13.0964 -12.7278 -12.7278 -3.5309 -3.5309 -2.8455 -2.8455 -2.5918 -2.5918 -1.1593 -1.1593 -0.8322 -0.8322 -0.7917 -0.7917 5.4994 5.4994 6.5001 6.5001 k = 0.4432-0.2559 0.3619 ( 3102 PWs) bands (ev): -13.0929 -13.0929 -12.7299 -12.7299 -3.5453 -3.5453 -2.8571 -2.8571 -2.5970 -2.5970 -1.1540 -1.1540 -0.8296 -0.8296 -0.7730 -0.7730 5.4850 5.4850 6.5148 6.5148 k = 0.4545-0.2624 0.3711 ( 3094 PWs) bands (ev): -13.0901 -13.0901 -12.7315 -12.7315 -3.5574 -3.5574 -2.8665 -2.8665 -2.6013 -2.6013 -1.1497 -1.1497 -0.8275 -0.8275 -0.7572 -0.7572 5.4732 5.4732 6.5255 6.5255 k = 0.4659-0.2690 0.3804 ( 3094 PWs) bands (ev): -13.0879 -13.0879 -12.7327 -12.7327 -3.5669 -3.5669 -2.8738 -2.8738 -2.6047 -2.6047 -1.1465 -1.1465 -0.8258 -0.8258 -0.7447 -0.7447 5.4640 5.4640 6.5330 6.5330 k = 0.4773-0.2756 0.3897 ( 3106 PWs) bands (ev): -13.0863 -13.0863 -12.7336 -12.7336 -3.5738 -3.5738 -2.8789 -2.8789 -2.6071 -2.6071 -1.1442 -1.1442 -0.8246 -0.8246 -0.7357 -0.7357 5.4574 5.4574 6.5380 6.5380 k = 0.4886-0.2821 0.3990 ( 3106 PWs) bands (ev): -13.0854 -13.0854 -12.7342 -12.7342 -3.5779 -3.5779 -2.8819 -2.8819 -2.6086 -2.6086 -1.1429 -1.1429 -0.8239 -0.8239 -0.7302 -0.7302 5.4535 5.4535 6.5407 6.5407 k = 0.5000-0.2887 0.4082 ( 3138 PWs) bands (ev): -13.0851 -13.0851 -12.7343 -12.7343 -3.5794 -3.5794 -2.8830 -2.8830 -2.6091 -2.6091 -1.1425 -1.1425 -0.8237 -0.8237 -0.7284 -0.7284 5.4522 5.4522 6.5416 6.5416 k = 0.5000-0.2887 0.4082 ( 3138 PWs) bands (ev): -13.0851 -13.0851 -12.7343 -12.7343 -3.5794 -3.5794 -2.8830 -2.8830 -2.6091 -2.6091 -1.1425 -1.1425 -0.8237 -0.8237 -0.7284 -0.7284 5.4522 5.4522 6.5416 6.5416 k = 0.5000-0.2756 0.4175 ( 3114 PWs) bands (ev): -13.0848 -13.0848 -12.7346 -12.7346 -3.5789 -3.5789 -2.8825 -2.8825 -2.6085 -2.6085 -1.1433 -1.1433 -0.8249 -0.8249 -0.7288 -0.7288 5.4550 5.4550 6.5447 6.5447 k = 0.5000-0.2624 0.4268 ( 3104 PWs) bands (ev): -13.0841 -13.0841 -12.7355 -12.7355 -3.5775 -3.5775 -2.8810 -2.8810 -2.6069 -2.6069 -1.1458 -1.1458 -0.8287 -0.8287 -0.7298 -0.7298 5.4635 5.4635 6.5540 6.5540 k = 0.5000-0.2493 0.4361 ( 3100 PWs) bands (ev): -13.0829 -13.0829 -12.7369 -12.7369 -3.5753 -3.5753 -2.8788 -2.8788 -2.6040 -2.6040 -1.1503 -1.1503 -0.8349 -0.8349 -0.7315 -0.7315 5.4776 5.4776 6.5694 6.5694 k = 0.5000-0.2362 0.4454 ( 3100 PWs) bands (ev): -13.0812 -13.0812 -12.7389 -12.7389 -3.5722 -3.5722 -2.8760 -2.8760 -2.5997 -2.5997 -1.1568 -1.1568 -0.8434 -0.8434 -0.7336 -0.7336 5.4973 5.4973 6.5907 6.5907 k = 0.5000-0.2231 0.4546 ( 3098 PWs) bands (ev): -13.0791 -13.0791 -12.7414 -12.7414 -3.5683 -3.5683 -2.8729 -2.8729 -2.5936 -2.5936 -1.1658 -1.1658 -0.8537 -0.8537 -0.7359 -0.7359 5.5225 5.5225 6.6176 6.6176 k = 0.5000-0.2099 0.4639 ( 3098 PWs) bands (ev): -13.0766 -13.0766 -12.7443 -12.7443 -3.5636 -3.5636 -2.8699 -2.8699 -2.5854 -2.5854 -1.1777 -1.1777 -0.8654 -0.8654 -0.7384 -0.7384 5.5532 5.5532 6.6500 6.6500 k = 0.5000-0.1968 0.4732 ( 3106 PWs) bands (ev): -13.0736 -13.0736 -12.7478 -12.7478 -3.5583 -3.5583 -2.8674 -2.8674 -2.5748 -2.5748 -1.1928 -1.1928 -0.8777 -0.8777 -0.7409 -0.7409 5.5892 5.5892 6.6875 6.6875 k = 0.5000-0.1837 0.4825 ( 3118 PWs) bands (ev): -13.0704 -13.0704 -12.7516 -12.7516 -3.5524 -3.5524 -2.8655 -2.8655 -2.5614 -2.5614 -1.2116 -1.2116 -0.8901 -0.8901 -0.7434 -0.7434 5.6304 5.6304 6.7297 6.7297 k = 0.5000-0.1706 0.4918 ( 3112 PWs) bands (ev): -13.0668 -13.0668 -12.7557 -12.7557 -3.5460 -3.5460 -2.8647 -2.8647 -2.5450 -2.5450 -1.2341 -1.2341 -0.9019 -0.9019 -0.7459 -0.7459 5.6768 5.6768 6.7762 6.7762 k = 0.5000-0.1575 0.5010 ( 3112 PWs) bands (ev): -13.0630 -13.0630 -12.7602 -12.7602 -3.5393 -3.5393 -2.8649 -2.8649 -2.5256 -2.5256 -1.2606 -1.2606 -0.9125 -0.9125 -0.7483 -0.7483 5.7281 5.7281 6.8264 6.8264 k = 0.5000-0.1443 0.5103 ( 3118 PWs) bands (ev): -13.0589 -13.0589 -12.7649 -12.7649 -3.5323 -3.5323 -2.8661 -2.8661 -2.5033 -2.5033 -1.2909 -1.2909 -0.9218 -0.9218 -0.7507 -0.7507 5.7842 5.7842 6.8797 6.8797 k = 0.5000-0.1312 0.5196 ( 3114 PWs) bands (ev): -13.0547 -13.0547 -12.7696 -12.7696 -3.5252 -3.5252 -2.8684 -2.8684 -2.4783 -2.4783 -1.3244 -1.3244 -0.9296 -0.9296 -0.7530 -0.7530 5.8450 5.8450 6.9355 6.9355 k = 0.5000-0.1181 0.5289 ( 3114 PWs) bands (ev): -13.0505 -13.0505 -12.7745 -12.7745 -3.5181 -3.5181 -2.8715 -2.8715 -2.4510 -2.4510 -1.3605 -1.3605 -0.9360 -0.9360 -0.7552 -0.7552 5.9102 5.9102 6.9930 6.9930 k = 0.5000-0.1050 0.5381 ( 3110 PWs) bands (ev): -13.0463 -13.0463 -12.7792 -12.7792 -3.5112 -3.5112 -2.8752 -2.8752 -2.4218 -2.4218 -1.3986 -1.3986 -0.9411 -0.9411 -0.7572 -0.7572 5.9797 5.9797 7.0511 7.0511 k = 0.5000-0.0919 0.5474 ( 3104 PWs) bands (ev): -13.0423 -13.0423 -12.7839 -12.7839 -3.5046 -3.5046 -2.8792 -2.8792 -2.3914 -2.3914 -1.4375 -1.4375 -0.9451 -0.9451 -0.7591 -0.7591 6.0533 6.0533 7.1085 7.1085 k = 0.5000-0.0787 0.5567 ( 3112 PWs) bands (ev): -13.0384 -13.0384 -12.7882 -12.7882 -3.4985 -3.4985 -2.8833 -2.8833 -2.3606 -2.3606 -1.4763 -1.4763 -0.9482 -0.9482 -0.7609 -0.7609 6.1306 6.1306 7.1611 7.1611 k = 0.5000-0.0656 0.5660 ( 3108 PWs) bands (ev): -13.0349 -13.0349 -12.7921 -12.7921 -3.4930 -3.4930 -2.8873 -2.8873 -2.3304 -2.3304 -1.5137 -1.5137 -0.9505 -0.9505 -0.7624 -0.7624 6.2115 6.2115 7.1532 7.1532 k = 0.5000-0.0525 0.5753 ( 3116 PWs) bands (ev): -13.0319 -13.0319 -12.7956 -12.7956 -3.4883 -3.4883 -2.8909 -2.8909 -2.3021 -2.3021 -1.5482 -1.5482 -0.9522 -0.9522 -0.7637 -0.7637 6.2957 6.2957 7.0599 7.0599 k = 0.5000-0.0394 0.5845 ( 3116 PWs) bands (ev): -13.0293 -13.0293 -12.7984 -12.7984 -3.4845 -3.4845 -2.8939 -2.8939 -2.2773 -2.2773 -1.5780 -1.5780 -0.9534 -0.9534 -0.7647 -0.7647 6.3827 6.3827 6.9612 6.9612 k = 0.5000-0.0262 0.5938 ( 3112 PWs) bands (ev): -13.0275 -13.0275 -12.8005 -12.8005 -3.4817 -3.4817 -2.8962 -2.8962 -2.2576 -2.2576 -1.6013 -1.6013 -0.9542 -0.9542 -0.7654 -0.7654 6.4720 6.4720 6.8629 6.8629 k = 0.5000-0.0131 0.6031 ( 3112 PWs) bands (ev): -13.0263 -13.0263 -12.8018 -12.8018 -3.4799 -3.4799 -2.8976 -2.8976 -2.2448 -2.2448 -1.6163 -1.6163 -0.9547 -0.9547 -0.7659 -0.7659 6.5615 6.5615 6.7679 6.7679 k = 0.5000-0.0000 0.6124 ( 3112 PWs) bands (ev): -13.0259 -13.0259 -12.8022 -12.8022 -3.4794 -3.4794 -2.8981 -2.8981 -2.2404 -2.2404 -1.6214 -1.6214 -0.9548 -0.9548 -0.7660 -0.7660 6.6262 6.6262 6.7013 6.7013 k = 0.5000-0.0000 0.6124 ( 3112 PWs) bands (ev): -13.0259 -13.0259 -12.8022 -12.8022 -3.4794 -3.4794 -2.8981 -2.8981 -2.2404 -2.2404 -1.6214 -1.6214 -0.9548 -0.9548 -0.7660 -0.7660 6.6262 6.6262 6.7013 6.7013 k = 0.4922 0.0135 0.6124 ( 3112 PWs) bands (ev): -13.0261 -13.0261 -12.8020 -12.8020 -3.4792 -3.4792 -2.8972 -2.8972 -2.2425 -2.2425 -1.6190 -1.6190 -0.9553 -0.9553 -0.7666 -0.7666 6.5877 6.5877 6.7403 6.7403 k = 0.4844 0.0271 0.6124 ( 3110 PWs) bands (ev): -13.0266 -13.0266 -12.8016 -12.8016 -3.4789 -3.4789 -2.8948 -2.8948 -2.2486 -2.2486 -1.6117 -1.6117 -0.9569 -0.9569 -0.7680 -0.7680 6.5267 6.5267 6.8033 6.8033 k = 0.4766 0.0406 0.6124 ( 3108 PWs) bands (ev): -13.0274 -13.0274 -12.8009 -12.8009 -3.4785 -3.4785 -2.8907 -2.8907 -2.2586 -2.2586 -1.5998 -1.5998 -0.9597 -0.9597 -0.7703 -0.7703 6.4640 6.4640 6.8698 6.8698 k = 0.4688 0.0541 0.6124 ( 3111 PWs) bands (ev): -13.0284 -13.0284 -12.8000 -12.8000 -3.4780 -3.4780 -2.8850 -2.8850 -2.2720 -2.2720 -1.5838 -1.5838 -0.9639 -0.9639 -0.7732 -0.7732 6.4024 6.4024 6.9371 6.9371 k = 0.4609 0.0677 0.6124 ( 3113 PWs) bands (ev): -13.0296 -13.0296 -12.7990 -12.7990 -3.4775 -3.4775 -2.8777 -2.8777 -2.2883 -2.2883 -1.5642 -1.5642 -0.9696 -0.9696 -0.7766 -0.7766 6.3432 6.3432 7.0042 7.0042 k = 0.4531 0.0812 0.6124 ( 3108 PWs) bands (ev): -13.0308 -13.0308 -12.7979 -12.7979 -3.4770 -3.4770 -2.8690 -2.8690 -2.3069 -2.3069 -1.5417 -1.5417 -0.9769 -0.9769 -0.7802 -0.7802 6.2872 6.2872 7.0700 7.0700 k = 0.4453 0.0947 0.6124 ( 3110 PWs) bands (ev): -13.0321 -13.0321 -12.7968 -12.7968 -3.4766 -3.4766 -2.8590 -2.8590 -2.3271 -2.3271 -1.5170 -1.5170 -0.9860 -0.9860 -0.7838 -0.7838 6.2349 6.2349 7.1332 7.1332 k = 0.4375 0.1083 0.6124 ( 3119 PWs) bands (ev): -13.0333 -13.0333 -12.7957 -12.7957 -3.4762 -3.4762 -2.8478 -2.8478 -2.3483 -2.3483 -1.4908 -1.4908 -0.9967 -0.9967 -0.7874 -0.7874 6.1868 6.1868 7.1911 7.1911 k = 0.4297 0.1218 0.6124 ( 3111 PWs) bands (ev): -13.0346 -13.0346 -12.7946 -12.7946 -3.4759 -3.4759 -2.8358 -2.8358 -2.3699 -2.3699 -1.4637 -1.4637 -1.0091 -1.0091 -0.7906 -0.7906 6.1435 6.1435 7.2350 7.2350 k = 0.4219 0.1353 0.6124 ( 3119 PWs) bands (ev): -13.0357 -13.0357 -12.7936 -12.7936 -3.4757 -3.4757 -2.8233 -2.8233 -2.3912 -2.3912 -1.4366 -1.4366 -1.0228 -1.0228 -0.7935 -0.7935 6.1052 6.1052 7.2494 7.2494 k = 0.4141 0.1488 0.6124 ( 3116 PWs) bands (ev): -13.0367 -13.0367 -12.7927 -12.7927 -3.4755 -3.4755 -2.8108 -2.8108 -2.4114 -2.4114 -1.4100 -1.4100 -1.0374 -1.0374 -0.7959 -0.7959 6.0723 6.0723 7.2472 7.2472 k = 0.4062 0.1624 0.6124 ( 3116 PWs) bands (ev): -13.0375 -13.0375 -12.7920 -12.7920 -3.4754 -3.4754 -2.7988 -2.7988 -2.4299 -2.4299 -1.3851 -1.3851 -1.0524 -1.0524 -0.7978 -0.7978 6.0451 6.0451 7.2420 7.2420 k = 0.3984 0.1759 0.6124 ( 3108 PWs) bands (ev): -13.0382 -13.0382 -12.7914 -12.7914 -3.4754 -3.4754 -2.7881 -2.7881 -2.4458 -2.4458 -1.3628 -1.3628 -1.0666 -1.0666 -0.7993 -0.7993 6.0237 6.0237 7.2371 7.2371 k = 0.3906 0.1894 0.6124 ( 3110 PWs) bands (ev): -13.0387 -13.0387 -12.7909 -12.7909 -3.4753 -3.4753 -2.7796 -2.7796 -2.4582 -2.4582 -1.3449 -1.3449 -1.0788 -1.0788 -0.8004 -0.8004 6.0083 6.0083 7.2332 7.2332 k = 0.3828 0.2030 0.6124 ( 3104 PWs) bands (ev): -13.0390 -13.0390 -12.7907 -12.7907 -3.4753 -3.4753 -2.7740 -2.7740 -2.4660 -2.4660 -1.3329 -1.3329 -1.0872 -1.0872 -0.8010 -0.8010 5.9990 5.9990 7.2308 7.2308 k = 0.3750 0.2165 0.6124 ( 3108 PWs) bands (ev): -13.0391 -13.0391 -12.7906 -12.7906 -3.4753 -3.4753 -2.7721 -2.7721 -2.4687 -2.4687 -1.3287 -1.3287 -1.0902 -1.0902 -0.8012 -0.8012 5.9959 5.9959 7.2300 7.2300 k = 0.3750 0.2165 0.6124 ( 3108 PWs) bands (ev): -13.0391 -13.0391 -12.7906 -12.7906 -3.4753 -3.4753 -2.7721 -2.7721 -2.4687 -2.4687 -1.3287 -1.3287 -1.0902 -1.0902 -0.8012 -0.8012 5.9959 5.9959 7.2300 7.2300 k = 0.3670 0.2119 0.5993 ( 3108 PWs) bands (ev): -13.0355 -13.0355 -12.7955 -12.7955 -3.4626 -3.4626 -2.7584 -2.7584 -2.4489 -2.4489 -1.3501 -1.3501 -1.1198 -1.1198 -0.8090 -0.8090 6.0486 6.0486 7.2977 7.2977 k = 0.3590 0.2073 0.5863 ( 3112 PWs) bands (ev): -13.0324 -13.0324 -12.7999 -12.7999 -3.4493 -3.4493 -2.7440 -2.7440 -2.4278 -2.4278 -1.3720 -1.3720 -1.1501 -1.1501 -0.8169 -0.8169 6.1001 6.1001 7.3242 7.3242 k = 0.3511 0.2027 0.5733 ( 3116 PWs) bands (ev): -13.0301 -13.0301 -12.8037 -12.8037 -3.4355 -3.4355 -2.7288 -2.7288 -2.4054 -2.4054 -1.3941 -1.3941 -1.1810 -1.1810 -0.8250 -0.8250 6.1496 6.1496 7.2767 7.2767 k = 0.3431 0.1981 0.5603 ( 3116 PWs) bands (ev): -13.0286 -13.0286 -12.8066 -12.8066 -3.4213 -3.4213 -2.7130 -2.7130 -2.3817 -2.3817 -1.4163 -1.4163 -1.2123 -1.2123 -0.8332 -0.8332 6.1964 6.1964 7.2166 7.2166 k = 0.3351 0.1935 0.5472 ( 3106 PWs) bands (ev): -13.0283 -13.0283 -12.8085 -12.8085 -3.4066 -3.4066 -2.6965 -2.6965 -2.3568 -2.3568 -1.4384 -1.4384 -1.2439 -1.2439 -0.8414 -0.8414 6.2394 6.2394 7.1566 7.1566 k = 0.3271 0.1889 0.5342 ( 3108 PWs) bands (ev): -13.0291 -13.0291 -12.8092 -12.8092 -3.3915 -3.3915 -2.6794 -2.6794 -2.3308 -2.3308 -1.4603 -1.4603 -1.2758 -1.2758 -0.8499 -0.8499 6.2778 6.2778 7.0983 7.0983 k = 0.3191 0.1843 0.5212 ( 3112 PWs) bands (ev): -13.0313 -13.0313 -12.8086 -12.8086 -3.3761 -3.3761 -2.6616 -2.6616 -2.3037 -2.3037 -1.4817 -1.4817 -1.3076 -1.3076 -0.8584 -0.8584 6.3104 6.3104 7.0424 7.0424 k = 0.3112 0.1797 0.5081 ( 3112 PWs) bands (ev): -13.0348 -13.0348 -12.8067 -12.8067 -3.3605 -3.3605 -2.6432 -2.6432 -2.2757 -2.2757 -1.5024 -1.5024 -1.3394 -1.3394 -0.8669 -0.8669 6.3362 6.3362 6.9893 6.9893 k = 0.3032 0.1750 0.4951 ( 3112 PWs) bands (ev): -13.0397 -13.0397 -12.8035 -12.8035 -3.3446 -3.3446 -2.6242 -2.6242 -2.2469 -2.2469 -1.5224 -1.5224 -1.3709 -1.3709 -0.8756 -0.8756 6.3542 6.3542 6.9390 6.9390 k = 0.2952 0.1704 0.4821 ( 3120 PWs) bands (ev): -13.0459 -13.0459 -12.7991 -12.7991 -3.3285 -3.3285 -2.6047 -2.6047 -2.2175 -2.2175 -1.5415 -1.5415 -1.4021 -1.4021 -0.8842 -0.8842 6.3634 6.3634 6.8917 6.8917 k = 0.2872 0.1658 0.4691 ( 3120 PWs) bands (ev): -13.0532 -13.0532 -12.7935 -12.7935 -3.3123 -3.3123 -2.5848 -2.5848 -2.1875 -2.1875 -1.5594 -1.5594 -1.4326 -1.4326 -0.8928 -0.8928 6.3632 6.3632 6.8476 6.8476 k = 0.2793 0.1612 0.4560 ( 3120 PWs) bands (ev): -13.0616 -13.0616 -12.7868 -12.7868 -3.2960 -3.2960 -2.5646 -2.5646 -2.1572 -2.1572 -1.5759 -1.5759 -1.4623 -1.4623 -0.9015 -0.9015 6.3532 6.3532 6.8067 6.8067 k = 0.2713 0.1566 0.4430 ( 3116 PWs) bands (ev): -13.0709 -13.0709 -12.7793 -12.7793 -3.2797 -3.2797 -2.5441 -2.5441 -2.1269 -2.1269 -1.5909 -1.5909 -1.4909 -1.4909 -0.9101 -0.9101 6.3335 6.3335 6.7691 6.7691 k = 0.2633 0.1520 0.4300 ( 3108 PWs) bands (ev): -13.0809 -13.0809 -12.7711 -12.7711 -3.2635 -3.2635 -2.5234 -2.5234 -2.0969 -2.0969 -1.6042 -1.6042 -1.5180 -1.5180 -0.9186 -0.9186 6.3044 6.3044 6.7349 6.7349 k = 0.2553 0.1474 0.4169 ( 3102 PWs) bands (ev): -13.0916 -13.0916 -12.7622 -12.7622 -3.2474 -3.2474 -2.5027 -2.5027 -2.0677 -2.0677 -1.6158 -1.6158 -1.5432 -1.5432 -0.9271 -0.9271 6.2665 6.2665 6.7040 6.7040 k = 0.2473 0.1428 0.4039 ( 3102 PWs) bands (ev): -13.1027 -13.1027 -12.7528 -12.7528 -3.2315 -3.2315 -2.4820 -2.4820 -2.0398 -2.0398 -1.6255 -1.6255 -1.5659 -1.5659 -0.9355 -0.9355 6.2206 6.2206 6.6767 6.6767 k = 0.2394 0.1382 0.3909 ( 3106 PWs) bands (ev): -13.1143 -13.1143 -12.7431 -12.7431 -3.2158 -3.2158 -2.4617 -2.4617 -2.0139 -2.0139 -1.6333 -1.6333 -1.5852 -1.5852 -0.9437 -0.9437 6.1677 6.1677 6.6530 6.6530 k = 0.2314 0.1336 0.3778 ( 3100 PWs) bands (ev): -13.1262 -13.1262 -12.7330 -12.7330 -3.2004 -3.2004 -2.4417 -2.4417 -1.9911 -1.9911 -1.6391 -1.6391 -1.5999 -1.5999 -0.9518 -0.9518 6.1086 6.1086 6.6330 6.6330 k = 0.2234 0.1290 0.3648 ( 3104 PWs) bands (ev): -13.1382 -13.1382 -12.7227 -12.7227 -3.1854 -3.1854 -2.4222 -2.4222 -1.9725 -1.9725 -1.6431 -1.6431 -1.6090 -1.6090 -0.9598 -0.9598 6.0444 6.0444 6.6167 6.6167 k = 0.2154 0.1244 0.3518 ( 3106 PWs) bands (ev): -13.1504 -13.1504 -12.7122 -12.7122 -3.1708 -3.1708 -2.4034 -2.4034 -1.9593 -1.9593 -1.6449 -1.6449 -1.6113 -1.6113 -0.9675 -0.9675 5.9759 5.9759 6.6043 6.6043 k = 0.2074 0.1198 0.3388 ( 3096 PWs) bands (ev): -13.1627 -13.1627 -12.7017 -12.7017 -3.1568 -3.1568 -2.3853 -2.3853 -1.9522 -1.9522 -1.6438 -1.6438 -1.6069 -1.6069 -0.9749 -0.9749 5.9038 5.9038 6.5957 6.5957 k = 0.1995 0.1152 0.3257 ( 3096 PWs) bands (ev): -13.1750 -13.1750 -12.6911 -12.6911 -3.1433 -3.1433 -2.3681 -2.3681 -1.9512 -1.9512 -1.6393 -1.6393 -1.5962 -1.5962 -0.9821 -0.9821 5.8289 5.8289 6.5910 6.5910 k = 0.1915 0.1106 0.3127 ( 3100 PWs) bands (ev): -13.1872 -13.1872 -12.6806 -12.6806 -3.1303 -3.1303 -2.3519 -2.3519 -1.9558 -1.9558 -1.6319 -1.6319 -1.5795 -1.5795 -0.9890 -0.9890 5.7518 5.7518 6.5901 6.5901 k = 0.1835 0.1059 0.2997 ( 3100 PWs) bands (ev): -13.1992 -13.1992 -12.6702 -12.6702 -3.1181 -3.1181 -2.3367 -2.3367 -1.9646 -1.9646 -1.6218 -1.6218 -1.5579 -1.5579 -0.9955 -0.9955 5.6730 5.6730 6.5930 6.5930 k = 0.1755 0.1013 0.2866 ( 3090 PWs) bands (ev): -13.2111 -13.2111 -12.6599 -12.6599 -3.1065 -3.1065 -2.3225 -2.3225 -1.9766 -1.9766 -1.6094 -1.6094 -1.5324 -1.5324 -1.0016 -1.0016 5.5930 5.5930 6.5996 6.5996 k = 0.1676 0.0967 0.2736 ( 3094 PWs) bands (ev): -13.2228 -13.2228 -12.6498 -12.6498 -3.0956 -3.0956 -2.3094 -2.3094 -1.9905 -1.9905 -1.5952 -1.5952 -1.5039 -1.5039 -1.0073 -1.0073 5.5124 5.5124 6.6099 6.6099 k = 0.1596 0.0921 0.2606 ( 3090 PWs) bands (ev): -13.2342 -13.2342 -12.6399 -12.6399 -3.0855 -3.0855 -2.2972 -2.2972 -2.0056 -2.0056 -1.5793 -1.5793 -1.4735 -1.4735 -1.0124 -1.0124 5.4315 5.4315 6.6238 6.6238 k = 0.1516 0.0875 0.2476 ( 3098 PWs) bands (ev): -13.2453 -13.2453 -12.6303 -12.6303 -3.0761 -3.0761 -2.2860 -2.2860 -2.0213 -2.0213 -1.5621 -1.5621 -1.4417 -1.4417 -1.0171 -1.0171 5.3507 5.3507 6.6412 6.6412 k = 0.1436 0.0829 0.2345 ( 3088 PWs) bands (ev): -13.2561 -13.2561 -12.6209 -12.6209 -3.0675 -3.0675 -2.2757 -2.2757 -2.0370 -2.0370 -1.5437 -1.5437 -1.4091 -1.4091 -1.0211 -1.0211 5.2706 5.2706 6.6620 6.6620 k = 0.1356 0.0783 0.2215 ( 3084 PWs) bands (ev): -13.2664 -13.2664 -12.6119 -12.6119 -3.0596 -3.0596 -2.2661 -2.2661 -2.0526 -2.0526 -1.5246 -1.5246 -1.3762 -1.3762 -1.0245 -1.0245 5.1914 5.1914 6.6860 6.6860 k = 0.1277 0.0737 0.2085 ( 3088 PWs) bands (ev): -13.2764 -13.2764 -12.6033 -12.6033 -3.0524 -3.0524 -2.2574 -2.2574 -2.0678 -2.0678 -1.5052 -1.5052 -1.3432 -1.3432 -1.0273 -1.0273 5.1136 5.1136 6.7129 6.7129 k = 0.1197 0.0691 0.1954 ( 3086 PWs) bands (ev): -13.2859 -13.2859 -12.5950 -12.5950 -3.0460 -3.0460 -2.2493 -2.2493 -2.0823 -2.0823 -1.4858 -1.4858 -1.3104 -1.3104 -1.0293 -1.0293 5.0376 5.0376 6.7427 6.7427 k = 0.1117 0.0645 0.1824 ( 3084 PWs) bands (ev): -13.2950 -13.2950 -12.5871 -12.5871 -3.0403 -3.0403 -2.2418 -2.2418 -2.0962 -2.0962 -1.4667 -1.4667 -1.2780 -1.2780 -1.0306 -1.0306 4.9638 4.9638 6.7749 6.7749 k = 0.1037 0.0599 0.1694 ( 3084 PWs) bands (ev): -13.3035 -13.3035 -12.5797 -12.5797 -3.0352 -3.0352 -2.2350 -2.2350 -2.1092 -2.1092 -1.4483 -1.4483 -1.2464 -1.2464 -1.0312 -1.0312 4.8926 4.8926 6.8094 6.8094 k = 0.0957 0.0553 0.1564 ( 3098 PWs) bands (ev): -13.3115 -13.3115 -12.5727 -12.5727 -3.0307 -3.0307 -2.2287 -2.2287 -2.1214 -2.1214 -1.4309 -1.4309 -1.2158 -1.2158 -1.0310 -1.0310 4.8244 4.8244 6.8455 6.8455 k = 0.0878 0.0507 0.1433 ( 3098 PWs) bands (ev): -13.3189 -13.3189 -12.5662 -12.5662 -3.0268 -3.0268 -2.2229 -2.2229 -2.1326 -2.1326 -1.4146 -1.4146 -1.1864 -1.1864 -1.0301 -1.0301 4.7596 4.7596 6.8830 6.8830 k = 0.0798 0.0461 0.1303 ( 3108 PWs) bands (ev): -13.3258 -13.3258 -12.5603 -12.5603 -3.0235 -3.0235 -2.2176 -2.2176 -2.1429 -2.1429 -1.3998 -1.3998 -1.1584 -1.1584 -1.0286 -1.0286 4.6987 4.6987 6.9213 6.9213 k = 0.0718 0.0415 0.1173 ( 3101 PWs) bands (ev): -13.3321 -13.3321 -12.5548 -12.5548 -3.0206 -3.0206 -2.2127 -2.2127 -2.1522 -2.1522 -1.3863 -1.3863 -1.1320 -1.1320 -1.0265 -1.0265 4.6421 4.6421 6.9598 6.9598 k = 0.0638 0.0369 0.1042 ( 3107 PWs) bands (ev): -13.3378 -13.3378 -12.5499 -12.5499 -3.0182 -3.0182 -2.2084 -2.2084 -2.1606 -2.1606 -1.3745 -1.3745 -1.1076 -1.1076 -1.0240 -1.0240 4.5901 4.5901 6.9977 6.9977 k = 0.0559 0.0322 0.0912 ( 3103 PWs) bands (ev): -13.3428 -13.3428 -12.5455 -12.5455 -3.0162 -3.0162 -2.2046 -2.2046 -2.1679 -2.1679 -1.3642 -1.3642 -1.0853 -1.0853 -1.0212 -1.0212 4.5433 4.5433 7.0342 7.0342 k = 0.0479 0.0276 0.0782 ( 3103 PWs) bands (ev): -13.3472 -13.3472 -12.5416 -12.5416 -3.0145 -3.0145 -2.2012 -2.2012 -2.1743 -2.1743 -1.3555 -1.3555 -1.0655 -1.0655 -1.0183 -1.0183 4.5018 4.5018 7.0686 7.0686 k = 0.0399 0.0230 0.0651 ( 3119 PWs) bands (ev): -13.3509 -13.3509 -12.5384 -12.5384 -3.0132 -3.0132 -2.1984 -2.1984 -2.1797 -2.1797 -1.3483 -1.3483 -1.0483 -1.0483 -1.0154 -1.0154 4.4661 4.4661 7.0997 7.0997 k = 0.0319 0.0184 0.0521 ( 3119 PWs) bands (ev): -13.3540 -13.3540 -12.5357 -12.5357 -3.0122 -3.0122 -2.1961 -2.1961 -2.1841 -2.1841 -1.3426 -1.3426 -1.0339 -1.0339 -1.0128 -1.0128 4.4365 4.4365 7.1265 7.1265 k = 0.0239 0.0138 0.0391 ( 3121 PWs) bands (ev): -13.3564 -13.3564 -12.5336 -12.5336 -3.0114 -3.0114 -2.1943 -2.1943 -2.1875 -2.1875 -1.3382 -1.3382 -1.0225 -1.0225 -1.0106 -1.0106 4.4131 4.4131 7.1479 7.1479 k = 0.0160 0.0092 0.0261 ( 3119 PWs) bands (ev): -13.3581 -13.3581 -12.5321 -12.5321 -3.0108 -3.0108 -2.1929 -2.1929 -2.1899 -2.1899 -1.3352 -1.3352 -1.0142 -1.0142 -1.0090 -1.0090 4.3963 4.3963 7.1625 7.1625 k = 0.0080 0.0046 0.0130 ( 3119 PWs) bands (ev): -13.3592 -13.3592 -12.5312 -12.5312 -3.0105 -3.0105 -2.1922 -2.1922 -2.1914 -2.1914 -1.3333 -1.3333 -1.0092 -1.0092 -1.0079 -1.0079 4.3862 4.3862 7.1698 7.1700 k = 0.0000 0.0000 0.0000 ( 3119 PWs) bands (ev): -13.3595 -13.3595 -12.5309 -12.5309 -3.0104 -3.0104 -2.1919 -2.1919 -2.1919 -2.1919 -1.3327 -1.3327 -1.0076 -1.0076 -1.0076 -1.0076 4.3828 4.3828 7.1717 7.1717 k = 0.0000 0.0000 0.0000 ( 3119 PWs) bands (ev): -13.3595 -13.3595 -12.5309 -12.5309 -3.0104 -3.0104 -2.1919 -2.1919 -2.1919 -2.1919 -1.3327 -1.3327 -1.0076 -1.0076 -1.0076 -1.0076 4.3828 4.3828 7.1717 7.1717 k = 0.0132 0.0076 0.0054 ( 3119 PWs) bands (ev): -13.3592 -13.3592 -12.5312 -12.5312 -3.0105 -3.0105 -2.1919 -2.1919 -2.1916 -2.1916 -1.3333 -1.3333 -1.0089 -1.0089 -1.0083 -1.0083 4.3862 4.3862 7.1701 7.1701 k = 0.0263 0.0152 0.0107 ( 3119 PWs) bands (ev): -13.3581 -13.3581 -12.5321 -12.5321 -3.0109 -3.0109 -2.1921 -2.1921 -2.1908 -2.1908 -1.3352 -1.3352 -1.0128 -1.0128 -1.0106 -1.0106 4.3966 4.3966 7.1636 7.1637 k = 0.0395 0.0228 0.0161 ( 3119 PWs) bands (ev): -13.3564 -13.3564 -12.5337 -12.5337 -3.0114 -3.0114 -2.1924 -2.1924 -2.1893 -2.1893 -1.3382 -1.3382 -1.0192 -1.0192 -1.0144 -1.0144 4.4137 4.4137 7.1509 7.1509 k = 0.0526 0.0304 0.0215 ( 3122 PWs) bands (ev): -13.3539 -13.3539 -12.5358 -12.5358 -3.0121 -3.0121 -2.1928 -2.1928 -2.1873 -2.1873 -1.3425 -1.3425 -1.0281 -1.0281 -1.0198 -1.0198 4.4375 4.4375 7.1321 7.1321 k = 0.0658 0.0380 0.0269 ( 3116 PWs) bands (ev): -13.3508 -13.3508 -12.5386 -12.5386 -3.0131 -3.0131 -2.1932 -2.1932 -2.1848 -2.1848 -1.3478 -1.3478 -1.0393 -1.0393 -1.0265 -1.0265 4.4678 4.4678 7.1087 7.1087 k = 0.0789 0.0456 0.0322 ( 3104 PWs) bands (ev): -13.3469 -13.3469 -12.5419 -12.5419 -3.0143 -3.0143 -2.1938 -2.1938 -2.1816 -2.1816 -1.3543 -1.3543 -1.0527 -1.0527 -1.0347 -1.0347 4.5043 4.5043 7.0818 7.0818 k = 0.0921 0.0532 0.0376 ( 3092 PWs) bands (ev): -13.3424 -13.3424 -12.5458 -12.5458 -3.0157 -3.0157 -2.1944 -2.1944 -2.1779 -2.1779 -1.3618 -1.3618 -1.0681 -1.0681 -1.0444 -1.0444 4.5466 4.5466 7.0525 7.0525 k = 0.1053 0.0608 0.0430 ( 3101 PWs) bands (ev): -13.3373 -13.3373 -12.5504 -12.5504 -3.0174 -3.0174 -2.1951 -2.1951 -2.1736 -2.1736 -1.3704 -1.3704 -1.0855 -1.0855 -1.0554 -1.0554 4.5944 4.5944 7.0219 7.0219 k = 0.1184 0.0684 0.0483 ( 3092 PWs) bands (ev): -13.3315 -13.3315 -12.5555 -12.5555 -3.0193 -3.0193 -2.1958 -2.1958 -2.1687 -2.1687 -1.3799 -1.3799 -1.1044 -1.1044 -1.0677 -1.0677 4.6472 4.6472 6.9911 6.9911 k = 0.1316 0.0760 0.0537 ( 3092 PWs) bands (ev): -13.3250 -13.3250 -12.5611 -12.5611 -3.0215 -3.0215 -2.1964 -2.1964 -2.1632 -2.1632 -1.3904 -1.3904 -1.1248 -1.1248 -1.0812 -1.0812 4.7047 4.7047 6.9609 6.9609 k = 0.1447 0.0836 0.0591 ( 3098 PWs) bands (ev): -13.3179 -13.3179 -12.5674 -12.5674 -3.0239 -3.0239 -2.1971 -2.1971 -2.1572 -2.1572 -1.4016 -1.4016 -1.1464 -1.1464 -1.0960 -1.0960 4.7661 4.7661 6.9323 6.9324 k = 0.1579 0.0912 0.0645 ( 3089 PWs) bands (ev): -13.3102 -13.3102 -12.5742 -12.5742 -3.0266 -3.0266 -2.1977 -2.1977 -2.1505 -2.1505 -1.4136 -1.4136 -1.1691 -1.1691 -1.1119 -1.1119 4.8309 4.8309 6.9062 6.9062 k = 0.1711 0.0988 0.0698 ( 3101 PWs) bands (ev): -13.3020 -13.3020 -12.5815 -12.5815 -3.0295 -3.0295 -2.1983 -2.1983 -2.1433 -2.1433 -1.4262 -1.4262 -1.1926 -1.1926 -1.1289 -1.1289 4.8984 4.8984 6.8834 6.8834 k = 0.1842 0.1064 0.0752 ( 3101 PWs) bands (ev): -13.2931 -13.2931 -12.5894 -12.5894 -3.0327 -3.0327 -2.1987 -2.1987 -2.1355 -2.1355 -1.4394 -1.4394 -1.2167 -1.2167 -1.1469 -1.1469 4.9679 4.9679 6.8646 6.8646 k = 0.1974 0.1140 0.0806 ( 3095 PWs) bands (ev): -13.2837 -13.2837 -12.5978 -12.5978 -3.0362 -3.0362 -2.1990 -2.1990 -2.1271 -2.1271 -1.4529 -1.4529 -1.2413 -1.2413 -1.1658 -1.1658 5.0384 5.0384 6.8508 6.8508 k = 0.2105 0.1215 0.0859 ( 3101 PWs) bands (ev): -13.2738 -13.2738 -12.6066 -12.6066 -3.0399 -3.0399 -2.1992 -2.1992 -2.1180 -2.1180 -1.4669 -1.4669 -1.2662 -1.2662 -1.1856 -1.1856 5.1091 5.1091 6.8427 6.8427 k = 0.2237 0.1291 0.0913 ( 3104 PWs) bands (ev): -13.2634 -13.2634 -12.6160 -12.6160 -3.0438 -3.0438 -2.1991 -2.1991 -2.1085 -2.1085 -1.4811 -1.4811 -1.2912 -1.2912 -1.2062 -1.2062 5.1788 5.1788 6.8412 6.8412 k = 0.2368 0.1367 0.0967 ( 3098 PWs) bands (ev): -13.2525 -13.2525 -12.6258 -12.6258 -3.0480 -3.0480 -2.1988 -2.1988 -2.0983 -2.0983 -1.4953 -1.4953 -1.3161 -1.3161 -1.2274 -1.2274 5.2467 5.2467 6.8471 6.8471 k = 0.2500 0.1443 0.1021 ( 3104 PWs) bands (ev): -13.2412 -13.2412 -12.6360 -12.6360 -3.0523 -3.0523 -2.1982 -2.1982 -2.0875 -2.0875 -1.5097 -1.5097 -1.3409 -1.3409 -1.2493 -1.2493 5.3116 5.3116 6.8612 6.8612 k = 0.2632 0.1519 0.1074 ( 3095 PWs) bands (ev): -13.2294 -13.2294 -12.6467 -12.6467 -3.0569 -3.0569 -2.1974 -2.1974 -2.0761 -2.0761 -1.5239 -1.5239 -1.3653 -1.3653 -1.2716 -1.2716 5.3724 5.3724 6.8842 6.8842 k = 0.2763 0.1595 0.1128 ( 3095 PWs) bands (ev): -13.2173 -13.2173 -12.6577 -12.6577 -3.0616 -3.0616 -2.1963 -2.1963 -2.0642 -2.0642 -1.5379 -1.5379 -1.3894 -1.3894 -1.2944 -1.2944 5.4285 5.4285 6.9165 6.9165 k = 0.2895 0.1671 0.1182 ( 3098 PWs) bands (ev): -13.2049 -13.2049 -12.6690 -12.6690 -3.0664 -3.0664 -2.1948 -2.1948 -2.0518 -2.0518 -1.5517 -1.5517 -1.4129 -1.4129 -1.3176 -1.3176 5.4790 5.4790 6.9582 6.9582 k = 0.3026 0.1747 0.1235 ( 3091 PWs) bands (ev): -13.1921 -13.1921 -12.6807 -12.6807 -3.0712 -3.0712 -2.1931 -2.1931 -2.0388 -2.0388 -1.5651 -1.5651 -1.4357 -1.4357 -1.3411 -1.3411 5.5237 5.5237 7.0093 7.0093 k = 0.3158 0.1823 0.1289 ( 3106 PWs) bands (ev): -13.1792 -13.1792 -12.6927 -12.6927 -3.0761 -3.0761 -2.1912 -2.1912 -2.0253 -2.0253 -1.5781 -1.5781 -1.4578 -1.4578 -1.3647 -1.3647 5.5624 5.5624 7.0692 7.0692 k = 0.3289 0.1899 0.1343 ( 3100 PWs) bands (ev): -13.1660 -13.1660 -12.7048 -12.7048 -3.0810 -3.0810 -2.1889 -2.1889 -2.0113 -2.0113 -1.5905 -1.5905 -1.4791 -1.4791 -1.3884 -1.3884 5.5954 5.5954 7.1369 7.1369 k = 0.3421 0.1975 0.1397 ( 3100 PWs) bands (ev): -13.1528 -13.1528 -12.7171 -12.7171 -3.0858 -3.0858 -2.1864 -2.1864 -1.9969 -1.9969 -1.6023 -1.6023 -1.4993 -1.4993 -1.4121 -1.4121 5.6231 5.6231 7.2114 7.2114 k = 0.3553 0.2051 0.1450 ( 3097 PWs) bands (ev): -13.1395 -13.1395 -12.7296 -12.7296 -3.0905 -3.0905 -2.1837 -2.1837 -1.9821 -1.9821 -1.6134 -1.6134 -1.5185 -1.5185 -1.4356 -1.4356 5.6461 5.6461 7.2911 7.2911 k = 0.3684 0.2127 0.1504 ( 3097 PWs) bands (ev): -13.1262 -13.1262 -12.7420 -12.7420 -3.0950 -3.0950 -2.1808 -2.1808 -1.9670 -1.9670 -1.6239 -1.6239 -1.5365 -1.5365 -1.4589 -1.4589 5.6649 5.6649 7.3744 7.3744 k = 0.3816 0.2203 0.1558 ( 3103 PWs) bands (ev): -13.1131 -13.1131 -12.7543 -12.7543 -3.0993 -3.0993 -2.1778 -2.1778 -1.9517 -1.9517 -1.6336 -1.6336 -1.5532 -1.5532 -1.4818 -1.4818 5.6802 5.6802 7.4595 7.4595 k = 0.3947 0.2279 0.1612 ( 3103 PWs) bands (ev): -13.1002 -13.1002 -12.7665 -12.7665 -3.1033 -3.1033 -2.1748 -2.1748 -1.9363 -1.9363 -1.6425 -1.6425 -1.5685 -1.5685 -1.5041 -1.5041 5.6926 5.6926 7.5445 7.5445 k = 0.4079 0.2355 0.1665 ( 3103 PWs) bands (ev): -13.0878 -13.0878 -12.7782 -12.7782 -3.1070 -3.1070 -2.1719 -2.1719 -1.9210 -1.9210 -1.6506 -1.6506 -1.5822 -1.5822 -1.5256 -1.5256 5.7024 5.7024 7.6274 7.6274 k = 0.4211 0.2431 0.1719 ( 3094 PWs) bands (ev): -13.0760 -13.0760 -12.7895 -12.7895 -3.1103 -3.1103 -2.1690 -2.1690 -1.9060 -1.9060 -1.6577 -1.6577 -1.5942 -1.5942 -1.5460 -1.5460 5.7103 5.7103 7.7060 7.7060 k = 0.4342 0.2507 0.1773 ( 3109 PWs) bands (ev): -13.0651 -13.0651 -12.7999 -12.7999 -3.1131 -3.1131 -2.1665 -2.1665 -1.8916 -1.8916 -1.6640 -1.6640 -1.6046 -1.6046 -1.5650 -1.5650 5.7164 5.7164 7.7780 7.7780 k = 0.4474 0.2583 0.1826 ( 3103 PWs) bands (ev): -13.0554 -13.0554 -12.8092 -12.8092 -3.1155 -3.1155 -2.1642 -2.1642 -1.8784 -1.8784 -1.6693 -1.6693 -1.6131 -1.6131 -1.5820 -1.5820 5.7211 5.7211 7.8412 7.8412 k = 0.4605 0.2659 0.1880 ( 3103 PWs) bands (ev): -13.0472 -13.0472 -12.8171 -12.8171 -3.1174 -3.1174 -2.1623 -2.1623 -1.8668 -1.8668 -1.6735 -1.6735 -1.6197 -1.6197 -1.5966 -1.5966 5.7245 5.7245 7.8933 7.8933 k = 0.4737 0.2735 0.1934 ( 3109 PWs) bands (ev): -13.0409 -13.0409 -12.8231 -12.8231 -3.1188 -3.1188 -2.1609 -2.1609 -1.8577 -1.8577 -1.6766 -1.6766 -1.6245 -1.6245 -1.6079 -1.6079 5.7268 5.7268 7.9323 7.9323 k = 0.4868 0.2811 0.1988 ( 3103 PWs) bands (ev): -13.0370 -13.0370 -12.8269 -12.8269 -3.1196 -3.1196 -2.1601 -2.1601 -1.8518 -1.8518 -1.6785 -1.6785 -1.6273 -1.6273 -1.6151 -1.6151 5.7282 5.7282 7.9565 7.9565 k = 0.5000 0.2887 0.2041 ( 3100 PWs) bands (ev): -13.0356 -13.0356 -12.8282 -12.8282 -3.1199 -3.1199 -2.1598 -2.1598 -1.8497 -1.8497 -1.6791 -1.6791 -1.6283 -1.6283 -1.6176 -1.6176 5.7287 5.7287 7.9646 7.9646 k = 0.5000 0.2887 0.2041 ( 3100 PWs) bands (ev): -13.0356 -13.0356 -12.8282 -12.8282 -3.1199 -3.1199 -2.1598 -2.1598 -1.8497 -1.8497 -1.6791 -1.6791 -1.6283 -1.6283 -1.6176 -1.6176 5.7287 5.7287 7.9646 7.9646 k = 0.5046 0.2753 0.2117 ( 3112 PWs) bands (ev): -13.0356 -13.0356 -12.8282 -12.8282 -3.1208 -3.1208 -2.1632 -2.1632 -1.8595 -1.8595 -1.6723 -1.6723 -1.6231 -1.6231 -1.6153 -1.6153 5.7308 5.7308 7.9477 7.9478 k = 0.5093 0.2619 0.2192 ( 3113 PWs) bands (ev): -13.0355 -13.0355 -12.8280 -12.8280 -3.1237 -3.1237 -2.1733 -2.1733 -1.8837 -1.8837 -1.6594 -1.6594 -1.6118 -1.6118 -1.6018 -1.6018 5.7372 5.7372 7.9099 7.9099 k = 0.5139 0.2486 0.2268 ( 3105 PWs) bands (ev): -13.0354 -13.0354 -12.8277 -12.8277 -3.1283 -3.1283 -2.1895 -2.1895 -1.9145 -1.9145 -1.6487 -1.6487 -1.6013 -1.6013 -1.5701 -1.5701 5.7478 5.7478 7.8624 7.8624 k = 0.5185 0.2352 0.2344 ( 3103 PWs) bands (ev): -13.0352 -13.0352 -12.8272 -12.8272 -3.1347 -3.1347 -2.2110 -2.2110 -1.9474 -1.9474 -1.6396 -1.6396 -1.5879 -1.5879 -1.5302 -1.5302 5.7626 5.7626 7.8093 7.8093 k = 0.5231 0.2219 0.2419 ( 3105 PWs) bands (ev): -13.0350 -13.0350 -12.8266 -12.8266 -3.1429 -3.1429 -2.2369 -2.2369 -1.9804 -1.9804 -1.6308 -1.6308 -1.5715 -1.5715 -1.4863 -1.4863 5.7813 5.7813 7.7524 7.7524 k = 0.5278 0.2085 0.2495 ( 3095 PWs) bands (ev): -13.0348 -13.0348 -12.8260 -12.8260 -3.1528 -3.1528 -2.2662 -2.2662 -2.0127 -2.0127 -1.6214 -1.6214 -1.5526 -1.5526 -1.4406 -1.4406 5.8038 5.8038 7.6929 7.6929 k = 0.5324 0.1951 0.2570 ( 3101 PWs) bands (ev): -13.0345 -13.0345 -12.8252 -12.8252 -3.1642 -3.1642 -2.2978 -2.2978 -2.0441 -2.0441 -1.6113 -1.6113 -1.5319 -1.5319 -1.3943 -1.3943 5.8299 5.8299 7.6320 7.6320 k = 0.5370 0.1818 0.2646 ( 3103 PWs) bands (ev): -13.0341 -13.0341 -12.8243 -12.8243 -3.1770 -3.1770 -2.3310 -2.3310 -2.0744 -2.0744 -1.6003 -1.6003 -1.5098 -1.5098 -1.3480 -1.3480 5.8592 5.8592 7.5705 7.5705 k = 0.5417 0.1684 0.2722 ( 3102 PWs) bands (ev): -13.0338 -13.0338 -12.8233 -12.8233 -3.1912 -3.1912 -2.3649 -2.3649 -2.1036 -2.1036 -1.5885 -1.5885 -1.4867 -1.4867 -1.3020 -1.3020 5.8914 5.8914 7.5094 7.5094 k = 0.5463 0.1550 0.2797 ( 3103 PWs) bands (ev): -13.0334 -13.0334 -12.8222 -12.8222 -3.2065 -3.2065 -2.3990 -2.3990 -2.1318 -2.1318 -1.5760 -1.5760 -1.4629 -1.4629 -1.2569 -1.2569 5.9258 5.9258 7.4495 7.4495 k = 0.5509 0.1417 0.2873 ( 3104 PWs) bands (ev): -13.0330 -13.0330 -12.8210 -12.8210 -3.2229 -3.2229 -2.4327 -2.4327 -2.1591 -2.1591 -1.5627 -1.5627 -1.4387 -1.4387 -1.2130 -1.2130 5.9618 5.9618 7.3920 7.3920 k = 0.5556 0.1283 0.2948 ( 3108 PWs) bands (ev): -13.0326 -13.0326 -12.8197 -12.8197 -3.2402 -3.2402 -2.4656 -2.4656 -2.1855 -2.1855 -1.5487 -1.5487 -1.4143 -1.4143 -1.1704 -1.1704 5.9987 5.9987 7.3378 7.3378 k = 0.5602 0.1149 0.3024 ( 3106 PWs) bands (ev): -13.0322 -13.0322 -12.8184 -12.8184 -3.2582 -3.2582 -2.4974 -2.4974 -2.2110 -2.2110 -1.5343 -1.5343 -1.3899 -1.3899 -1.1293 -1.1293 6.0353 6.0353 7.2882 7.2882 k = 0.5648 0.1016 0.3100 ( 3108 PWs) bands (ev): -13.0319 -13.0319 -12.8170 -12.8170 -3.2767 -3.2767 -2.5279 -2.5279 -2.2357 -2.2357 -1.5194 -1.5194 -1.3655 -1.3655 -1.0901 -1.0901 6.0704 6.0704 7.2444 7.2444 k = 0.5694 0.0882 0.3175 ( 3105 PWs) bands (ev): -13.0316 -13.0316 -12.8156 -12.8156 -3.2955 -3.2955 -2.5570 -2.5570 -2.2594 -2.2594 -1.5042 -1.5042 -1.3413 -1.3413 -1.0529 -1.0529 6.1024 6.1024 7.2079 7.2079 k = 0.5741 0.0748 0.3251 ( 3107 PWs) bands (ev): -13.0313 -13.0313 -12.8140 -12.8140 -3.3144 -3.3144 -2.5844 -2.5844 -2.2823 -2.2823 -1.4888 -1.4888 -1.3175 -1.3175 -1.0178 -1.0178 6.1298 6.1298 7.1803 7.1803 k = 0.5787 0.0615 0.3326 ( 3113 PWs) bands (ev): -13.0311 -13.0311 -12.8124 -12.8124 -3.3332 -3.3332 -2.6101 -2.6101 -2.3043 -2.3043 -1.4733 -1.4733 -1.2940 -1.2940 -0.9849 -0.9849 6.1509 6.1509 7.1629 7.1629 k = 0.5833 0.0481 0.3402 ( 3125 PWs) bands (ev): -13.0310 -13.0310 -12.8107 -12.8107 -3.3517 -3.3517 -2.6341 -2.6341 -2.3253 -2.3253 -1.4578 -1.4578 -1.2709 -1.2709 -0.9545 -0.9545 6.1642 6.1642 7.1569 7.1569 k = 0.5880 0.0347 0.3478 ( 3115 PWs) bands (ev): -13.0311 -13.0311 -12.8090 -12.8090 -3.3697 -3.3697 -2.6564 -2.6564 -2.3454 -2.3454 -1.4423 -1.4423 -1.2483 -1.2483 -0.9266 -0.9266 6.1691 6.1691 7.1624 7.1624 k = 0.5926 0.0214 0.3553 ( 3112 PWs) bands (ev): -13.0312 -13.0312 -12.8071 -12.8071 -3.3871 -3.3871 -2.6769 -2.6769 -2.3644 -2.3644 -1.4269 -1.4269 -1.2263 -1.2263 -0.9012 -0.9012 6.1655 6.1655 7.1788 7.1788 k = 0.5972 0.0080 0.3629 ( 3118 PWs) bands (ev): -13.0316 -13.0316 -12.8052 -12.8052 -3.4035 -3.4035 -2.6956 -2.6956 -2.3825 -2.3825 -1.4117 -1.4117 -1.2049 -1.2049 -0.8786 -0.8786 6.1541 6.1541 7.2044 7.2044 k = 0.6019-0.0053 0.3704 ( 3114 PWs) bands (ev): -13.0322 -13.0322 -12.8031 -12.8031 -3.4190 -3.4190 -2.7126 -2.7126 -2.3996 -2.3996 -1.3968 -1.3968 -1.1841 -1.1841 -0.8586 -0.8586 6.1361 6.1361 7.2365 7.2365 k = 0.6065-0.0187 0.3780 ( 3114 PWs) bands (ev): -13.0330 -13.0330 -12.8009 -12.8009 -3.4332 -3.4332 -2.7279 -2.7279 -2.4156 -2.4156 -1.3823 -1.3823 -1.1639 -1.1639 -0.8415 -0.8415 6.1130 6.1130 7.2705 7.2705 k = 0.6111-0.0321 0.3856 ( 3112 PWs) bands (ev): -13.0340 -13.0340 -12.7986 -12.7986 -3.4460 -3.4460 -2.7414 -2.7414 -2.4305 -2.4305 -1.3681 -1.3681 -1.1444 -1.1444 -0.8272 -0.8272 6.0863 6.0863 7.2965 7.2965 k = 0.6157-0.0454 0.3931 ( 3112 PWs) bands (ev): -13.0354 -13.0354 -12.7961 -12.7961 -3.4574 -3.4574 -2.7533 -2.7533 -2.4443 -2.4443 -1.3544 -1.3544 -1.1256 -1.1256 -0.8157 -0.8157 6.0571 6.0571 7.2964 7.2964 k = 0.6204-0.0588 0.4007 ( 3108 PWs) bands (ev): -13.0371 -13.0371 -12.7934 -12.7934 -3.4672 -3.4672 -2.7635 -2.7635 -2.4571 -2.4571 -1.3413 -1.3413 -1.1076 -1.1076 -0.8071 -0.8071 6.0267 6.0267 7.2690 7.2690 k = 0.6250-0.0722 0.4082 ( 3108 PWs) bands (ev): -13.0391 -13.0391 -12.7906 -12.7906 -3.4753 -3.4753 -2.7721 -2.7721 -2.4687 -2.4687 -1.3287 -1.3287 -1.0902 -1.0902 -0.8012 -0.8012 5.9959 5.9959 7.2300 7.2300 k = 0.6250-0.0722 0.4082 ( 3108 PWs) bands (ev): -13.0391 -13.0391 -12.7906 -12.7906 -3.4753 -3.4753 -2.7721 -2.7721 -2.4687 -2.4687 -1.3287 -1.3287 -1.0902 -1.0902 -0.8012 -0.8012 5.9959 5.9959 7.2300 7.2300 k = 0.6172-0.0677 0.4210 ( 3104 PWs) bands (ev): -13.0390 -13.0390 -12.7907 -12.7907 -3.4753 -3.4753 -2.7740 -2.7740 -2.4660 -2.4660 -1.3329 -1.3329 -1.0872 -1.0872 -0.8010 -0.8010 5.9990 5.9990 7.2308 7.2308 k = 0.6094-0.0631 0.4338 ( 3110 PWs) bands (ev): -13.0387 -13.0387 -12.7909 -12.7909 -3.4753 -3.4753 -2.7796 -2.7796 -2.4582 -2.4582 -1.3449 -1.3449 -1.0788 -1.0788 -0.8004 -0.8004 6.0083 6.0083 7.2332 7.2332 k = 0.6016-0.0586 0.4465 ( 3108 PWs) bands (ev): -13.0382 -13.0382 -12.7914 -12.7914 -3.4754 -3.4754 -2.7881 -2.7881 -2.4458 -2.4458 -1.3628 -1.3628 -1.0666 -1.0666 -0.7993 -0.7993 6.0237 6.0237 7.2371 7.2371 k = 0.5938-0.0541 0.4593 ( 3116 PWs) bands (ev): -13.0375 -13.0375 -12.7920 -12.7920 -3.4754 -3.4754 -2.7988 -2.7988 -2.4299 -2.4299 -1.3851 -1.3851 -1.0524 -1.0524 -0.7978 -0.7978 6.0451 6.0451 7.2420 7.2420 k = 0.5859-0.0496 0.4720 ( 3116 PWs) bands (ev): -13.0367 -13.0367 -12.7927 -12.7927 -3.4755 -3.4755 -2.8108 -2.8108 -2.4114 -2.4114 -1.4100 -1.4100 -1.0374 -1.0374 -0.7959 -0.7959 6.0723 6.0723 7.2472 7.2472 k = 0.5781-0.0451 0.4848 ( 3119 PWs) bands (ev): -13.0357 -13.0357 -12.7936 -12.7936 -3.4757 -3.4757 -2.8233 -2.8233 -2.3912 -2.3912 -1.4366 -1.4366 -1.0228 -1.0228 -0.7935 -0.7935 6.1052 6.1052 7.2494 7.2494 k = 0.5703-0.0406 0.4976 ( 3111 PWs) bands (ev): -13.0346 -13.0346 -12.7946 -12.7946 -3.4759 -3.4759 -2.8358 -2.8358 -2.3699 -2.3699 -1.4637 -1.4637 -1.0091 -1.0091 -0.7906 -0.7906 6.1435 6.1435 7.2350 7.2350 k = 0.5625-0.0361 0.5103 ( 3119 PWs) bands (ev): -13.0333 -13.0333 -12.7957 -12.7957 -3.4762 -3.4762 -2.8478 -2.8478 -2.3483 -2.3483 -1.4908 -1.4908 -0.9967 -0.9967 -0.7874 -0.7874 6.1868 6.1868 7.1911 7.1911 k = 0.5547-0.0316 0.5231 ( 3110 PWs) bands (ev): -13.0321 -13.0321 -12.7968 -12.7968 -3.4766 -3.4766 -2.8590 -2.8590 -2.3271 -2.3271 -1.5170 -1.5170 -0.9860 -0.9860 -0.7838 -0.7838 6.2349 6.2349 7.1332 7.1332 k = 0.5469-0.0271 0.5358 ( 3108 PWs) bands (ev): -13.0308 -13.0308 -12.7979 -12.7979 -3.4770 -3.4770 -2.8690 -2.8690 -2.3069 -2.3069 -1.5417 -1.5417 -0.9769 -0.9769 -0.7802 -0.7802 6.2872 6.2872 7.0700 7.0700 k = 0.5391-0.0226 0.5486 ( 3113 PWs) bands (ev): -13.0296 -13.0296 -12.7990 -12.7990 -3.4775 -3.4775 -2.8777 -2.8777 -2.2883 -2.2883 -1.5642 -1.5642 -0.9696 -0.9696 -0.7766 -0.7766 6.3432 6.3432 7.0042 7.0042 k = 0.5312-0.0180 0.5613 ( 3111 PWs) bands (ev): -13.0284 -13.0284 -12.8000 -12.8000 -3.4780 -3.4780 -2.8850 -2.8850 -2.2720 -2.2720 -1.5838 -1.5838 -0.9639 -0.9639 -0.7732 -0.7732 6.4024 6.4024 6.9371 6.9371 k = 0.5234-0.0135 0.5741 ( 3108 PWs) bands (ev): -13.0274 -13.0274 -12.8009 -12.8009 -3.4785 -3.4785 -2.8907 -2.8907 -2.2586 -2.2586 -1.5998 -1.5998 -0.9597 -0.9597 -0.7703 -0.7703 6.4640 6.4640 6.8698 6.8698 k = 0.5156-0.0090 0.5869 ( 3110 PWs) bands (ev): -13.0266 -13.0266 -12.8016 -12.8016 -3.4789 -3.4789 -2.8948 -2.8948 -2.2486 -2.2486 -1.6117 -1.6117 -0.9569 -0.9569 -0.7680 -0.7680 6.5267 6.5267 6.8033 6.8033 k = 0.5078-0.0045 0.5996 ( 3112 PWs) bands (ev): -13.0261 -13.0261 -12.8020 -12.8020 -3.4792 -3.4792 -2.8972 -2.8972 -2.2425 -2.2425 -1.6190 -1.6190 -0.9553 -0.9553 -0.7666 -0.7666 6.5877 6.5877 6.7403 6.7403 k = 0.5000-0.0000 0.6124 ( 3112 PWs) bands (ev): -13.0259 -13.0259 -12.8022 -12.8022 -3.4794 -3.4794 -2.8981 -2.8981 -2.2404 -2.2404 -1.6214 -1.6214 -0.9548 -0.9548 -0.7660 -0.7660 6.6262 6.6262 6.7013 6.7013 k = 0.5000-0.0000 0.6124 ( 3112 PWs) bands (ev): -13.0259 -13.0259 -12.8022 -12.8022 -3.4794 -3.4794 -2.8981 -2.8981 -2.2404 -2.2404 -1.6214 -1.6214 -0.9548 -0.9548 -0.7660 -0.7660 6.6262 6.6262 6.7013 6.7013 k = 0.5000 0.0093 0.5992 ( 3112 PWs) bands (ev): -13.0259 -13.0259 -12.8023 -12.8023 -3.4785 -3.4785 -2.8968 -2.8968 -2.2403 -2.2403 -1.6215 -1.6215 -0.9560 -0.9560 -0.7673 -0.7673 6.6257 6.6257 6.7008 6.7008 k = 0.5000 0.0186 0.5860 ( 3104 PWs) bands (ev): -13.0260 -13.0260 -12.8025 -12.8025 -3.4759 -3.4759 -2.8931 -2.8931 -2.2398 -2.2398 -1.6216 -1.6216 -0.9595 -0.9595 -0.7712 -0.7712 6.6234 6.6234 6.7004 6.7004 k = 0.5000 0.0279 0.5729 ( 3106 PWs) bands (ev): -13.0261 -13.0261 -12.8028 -12.8028 -3.4715 -3.4715 -2.8870 -2.8870 -2.2390 -2.2390 -1.6219 -1.6219 -0.9654 -0.9654 -0.7776 -0.7776 6.6169 6.6169 6.7026 6.7026 k = 0.5000 0.0372 0.5597 ( 3104 PWs) bands (ev): -13.0263 -13.0263 -12.8033 -12.8033 -3.4655 -3.4655 -2.8784 -2.8784 -2.2378 -2.2378 -1.6222 -1.6222 -0.9735 -0.9735 -0.7866 -0.7866 6.6040 6.6040 6.7097 6.7097 k = 0.5000 0.0466 0.5465 ( 3104 PWs) bands (ev): -13.0265 -13.0265 -12.8038 -12.8038 -3.4578 -3.4578 -2.8674 -2.8674 -2.2363 -2.2363 -1.6227 -1.6227 -0.9840 -0.9840 -0.7981 -0.7981 6.5844 6.5844 6.7225 6.7225 k = 0.5000 0.0559 0.5334 ( 3104 PWs) bands (ev): -13.0268 -13.0268 -12.8045 -12.8045 -3.4486 -3.4486 -2.8540 -2.8540 -2.2343 -2.2343 -1.6232 -1.6232 -0.9968 -0.9968 -0.8121 -0.8121 6.5588 6.5588 6.7408 6.7408 k = 0.5000 0.0652 0.5202 ( 3104 PWs) bands (ev): -13.0271 -13.0271 -12.8054 -12.8054 -3.4378 -3.4378 -2.8383 -2.8383 -2.2319 -2.2319 -1.6238 -1.6238 -1.0117 -1.0117 -0.8284 -0.8284 6.5282 6.5282 6.7638 6.7638 k = 0.5000 0.0745 0.5070 ( 3104 PWs) bands (ev): -13.0274 -13.0274 -12.8063 -12.8063 -3.4257 -3.4257 -2.8202 -2.8202 -2.2290 -2.2290 -1.6245 -1.6245 -1.0289 -1.0289 -0.8472 -0.8472 6.4936 6.4936 6.7912 6.7912 k = 0.5000 0.0838 0.4938 ( 3104 PWs) bands (ev): -13.0278 -13.0278 -12.8073 -12.8073 -3.4123 -3.4123 -2.7998 -2.7998 -2.2255 -2.2255 -1.6253 -1.6253 -1.0481 -1.0481 -0.8682 -0.8682 6.4556 6.4556 6.8225 6.8225 k = 0.5000 0.0931 0.4807 ( 3102 PWs) bands (ev): -13.0282 -13.0282 -12.8084 -12.8084 -3.3978 -3.3978 -2.7772 -2.7772 -2.2214 -2.2214 -1.6261 -1.6261 -1.0694 -1.0694 -0.8914 -0.8914 6.4149 6.4149 6.8577 6.8577 k = 0.5000 0.1024 0.4675 ( 3108 PWs) bands (ev): -13.0286 -13.0286 -12.8095 -12.8095 -3.3822 -3.3822 -2.7524 -2.7524 -2.2165 -2.2165 -1.6270 -1.6270 -1.0927 -1.0927 -0.9168 -0.9168 6.3721 6.3721 6.8964 6.8964 k = 0.5000 0.1117 0.4543 ( 3106 PWs) bands (ev): -13.0291 -13.0291 -12.8107 -12.8107 -3.3657 -3.3657 -2.7256 -2.7256 -2.2109 -2.2109 -1.6279 -1.6279 -1.1177 -1.1177 -0.9442 -0.9442 6.3276 6.3276 6.9385 6.9385 k = 0.5000 0.1211 0.4412 ( 3106 PWs) bands (ev): -13.0296 -13.0296 -12.8120 -12.8120 -3.3485 -3.3485 -2.6967 -2.6967 -2.2043 -2.2043 -1.6289 -1.6289 -1.1445 -1.1445 -0.9737 -0.9737 6.2821 6.2821 6.9839 6.9839 k = 0.5000 0.1304 0.4280 ( 3106 PWs) bands (ev): -13.0300 -13.0300 -12.8133 -12.8133 -3.3308 -3.3308 -2.6660 -2.6660 -2.1968 -2.1968 -1.6299 -1.6299 -1.1728 -1.1728 -1.0051 -1.0051 6.2358 6.2358 7.0323 7.0323 k = 0.5000 0.1397 0.4148 ( 3110 PWs) bands (ev): -13.0305 -13.0305 -12.8146 -12.8146 -3.3127 -3.3127 -2.6335 -2.6335 -2.1881 -2.1881 -1.6309 -1.6309 -1.2025 -1.2025 -1.0383 -1.0383 6.1894 6.1894 7.0837 7.0837 k = 0.5000 0.1490 0.4017 ( 3110 PWs) bands (ev): -13.0310 -13.0310 -12.8159 -12.8159 -3.2944 -3.2944 -2.5995 -2.5995 -2.1782 -2.1782 -1.6320 -1.6320 -1.2335 -1.2335 -1.0733 -1.0733 6.1432 6.1432 7.1376 7.1376 k = 0.5000 0.1583 0.3885 ( 3100 PWs) bands (ev): -13.0315 -13.0315 -12.8172 -12.8172 -3.2762 -3.2762 -2.5640 -2.5640 -2.1670 -2.1670 -1.6330 -1.6330 -1.2655 -1.2655 -1.1100 -1.1100 6.0978 6.0978 7.1940 7.1940 k = 0.5000 0.1676 0.3753 ( 3100 PWs) bands (ev): -13.0320 -13.0320 -12.8185 -12.8185 -3.2581 -3.2581 -2.5273 -2.5273 -2.1542 -2.1542 -1.6340 -1.6340 -1.2983 -1.2983 -1.1482 -1.1482 6.0534 6.0534 7.2525 7.2525 k = 0.5000 0.1769 0.3622 ( 3102 PWs) bands (ev): -13.0325 -13.0325 -12.8198 -12.8198 -3.2404 -3.2404 -2.4898 -2.4898 -2.1397 -2.1397 -1.6351 -1.6351 -1.3317 -1.3317 -1.1880 -1.1880 6.0105 6.0105 7.3128 7.3128 k = 0.5000 0.1862 0.3490 ( 3104 PWs) bands (ev): -13.0329 -13.0329 -12.8210 -12.8210 -3.2233 -3.2233 -2.4516 -2.4516 -2.1235 -2.1235 -1.6361 -1.6361 -1.3655 -1.3655 -1.2290 -1.2290 5.9695 5.9695 7.3746 7.3746 k = 0.5000 0.1956 0.3358 ( 3100 PWs) bands (ev): -13.0333 -13.0333 -12.8222 -12.8222 -3.2070 -3.2070 -2.4133 -2.4133 -2.1052 -2.1052 -1.6371 -1.6371 -1.3992 -1.3992 -1.2712 -1.2712 5.9307 5.9307 7.4375 7.4375 k = 0.5000 0.2049 0.3226 ( 3100 PWs) bands (ev): -13.0337 -13.0337 -12.8232 -12.8232 -3.1917 -3.1917 -2.3753 -2.3753 -2.0847 -2.0847 -1.6382 -1.6382 -1.4325 -1.4325 -1.3144 -1.3144 5.8946 5.8946 7.5010 7.5010 k = 0.5000 0.2142 0.3095 ( 3102 PWs) bands (ev): -13.0341 -13.0341 -12.8242 -12.8242 -3.1775 -3.1775 -2.3380 -2.3380 -2.0620 -2.0620 -1.6393 -1.6393 -1.4652 -1.4652 -1.3584 -1.3584 5.8614 5.8614 7.5647 7.5647 k = 0.5000 0.2235 0.2963 ( 3110 PWs) bands (ev): -13.0344 -13.0344 -12.8251 -12.8251 -3.1646 -3.1646 -2.3023 -2.3023 -2.0367 -2.0367 -1.6405 -1.6405 -1.4966 -1.4966 -1.4028 -1.4028 5.8313 5.8313 7.6279 7.6279 k = 0.5000 0.2328 0.2831 ( 3108 PWs) bands (ev): -13.0347 -13.0347 -12.8259 -12.8259 -3.1531 -3.1531 -2.2689 -2.2689 -2.0090 -2.0090 -1.6419 -1.6419 -1.5262 -1.5262 -1.4473 -1.4473 5.8048 5.8048 7.6901 7.6901 k = 0.5000 0.2421 0.2700 ( 3110 PWs) bands (ev): -13.0350 -13.0350 -12.8266 -12.8266 -3.1432 -3.1432 -2.2384 -2.2384 -1.9790 -1.9790 -1.6437 -1.6437 -1.5532 -1.5532 -1.4913 -1.4913 5.7819 5.7819 7.7504 7.7504 k = 0.5000 0.2514 0.2568 ( 3104 PWs) bands (ev): -13.0352 -13.0352 -12.8272 -12.8272 -3.1349 -3.1349 -2.2118 -2.2118 -1.9472 -1.9472 -1.6464 -1.6464 -1.5767 -1.5767 -1.5337 -1.5337 5.7630 5.7630 7.8080 7.8080 k = 0.5000 0.2607 0.2436 ( 3110 PWs) bands (ev): -13.0354 -13.0354 -12.8277 -12.8277 -3.1284 -3.1284 -2.1899 -2.1899 -1.9148 -1.9148 -1.6511 -1.6511 -1.5958 -1.5958 -1.5725 -1.5725 5.7481 5.7481 7.8615 7.8615 k = 0.5000 0.2701 0.2305 ( 3120 PWs) bands (ev): -13.0355 -13.0355 -12.8280 -12.8280 -3.1237 -3.1237 -2.1735 -2.1735 -1.8840 -1.8840 -1.6597 -1.6597 -1.6097 -1.6097 -1.6031 -1.6031 5.7373 5.7373 7.9094 7.9094 k = 0.5000 0.2794 0.2173 ( 3106 PWs) bands (ev): -13.0356 -13.0356 -12.8282 -12.8282 -3.1209 -3.1209 -2.1633 -2.1633 -1.8596 -1.8596 -1.6722 -1.6722 -1.6230 -1.6230 -1.6153 -1.6153 5.7308 5.7308 7.9476 7.9476 k = 0.5000 0.2887 0.2041 ( 3100 PWs) bands (ev): -13.0356 -13.0356 -12.8282 -12.8282 -3.1199 -3.1199 -2.1598 -2.1598 -1.8497 -1.8497 -1.6791 -1.6791 -1.6283 -1.6283 -1.6176 -1.6176 5.7287 5.7287 7.9646 7.9646 k = 0.5000 0.2887 0.2041 ( 3100 PWs) bands (ev): -13.0356 -13.0356 -12.8282 -12.8282 -3.1199 -3.1199 -2.1598 -2.1598 -1.8497 -1.8497 -1.6791 -1.6791 -1.6283 -1.6283 -1.6176 -1.6176 5.7287 5.7287 7.9646 7.9646 k = 0.4954 0.2860 0.2192 ( 3112 PWs) bands (ev): -13.0356 -13.0356 -12.8282 -12.8282 -3.1208 -3.1208 -2.1632 -2.1632 -1.8595 -1.8595 -1.6723 -1.6723 -1.6231 -1.6231 -1.6153 -1.6153 5.7308 5.7308 7.9478 7.9478 k = 0.4907 0.2833 0.2344 ( 3113 PWs) bands (ev): -13.0355 -13.0355 -12.8280 -12.8280 -3.1237 -3.1237 -2.1733 -2.1733 -1.8837 -1.8837 -1.6594 -1.6594 -1.6118 -1.6118 -1.6018 -1.6018 5.7372 5.7372 7.9099 7.9099 k = 0.4861 0.2807 0.2495 ( 3105 PWs) bands (ev): -13.0354 -13.0354 -12.8277 -12.8277 -3.1283 -3.1283 -2.1895 -2.1895 -1.9145 -1.9145 -1.6487 -1.6487 -1.6013 -1.6013 -1.5701 -1.5701 5.7478 5.7478 7.8624 7.8624 k = 0.4815 0.2780 0.2646 ( 3103 PWs) bands (ev): -13.0352 -13.0352 -12.8272 -12.8272 -3.1347 -3.1347 -2.2110 -2.2110 -1.9474 -1.9474 -1.6396 -1.6396 -1.5879 -1.5879 -1.5302 -1.5302 5.7626 5.7626 7.8093 7.8093 k = 0.4769 0.2753 0.2797 ( 3105 PWs) bands (ev): -13.0350 -13.0350 -12.8266 -12.8266 -3.1429 -3.1429 -2.2369 -2.2369 -1.9804 -1.9804 -1.6308 -1.6308 -1.5715 -1.5715 -1.4863 -1.4863 5.7813 5.7813 7.7524 7.7524 k = 0.4722 0.2726 0.2948 ( 3095 PWs) bands (ev): -13.0348 -13.0348 -12.8260 -12.8260 -3.1528 -3.1528 -2.2662 -2.2662 -2.0127 -2.0127 -1.6214 -1.6214 -1.5526 -1.5526 -1.4406 -1.4406 5.8038 5.8038 7.6929 7.6929 k = 0.4676 0.2700 0.3100 ( 3101 PWs) bands (ev): -13.0345 -13.0345 -12.8252 -12.8252 -3.1642 -3.1642 -2.2978 -2.2978 -2.0441 -2.0441 -1.6113 -1.6113 -1.5319 -1.5319 -1.3943 -1.3943 5.8299 5.8299 7.6320 7.6320 k = 0.4630 0.2673 0.3251 ( 3103 PWs) bands (ev): -13.0341 -13.0341 -12.8243 -12.8243 -3.1770 -3.1770 -2.3310 -2.3310 -2.0744 -2.0744 -1.6003 -1.6003 -1.5098 -1.5098 -1.3480 -1.3480 5.8592 5.8592 7.5705 7.5705 k = 0.4583 0.2646 0.3402 ( 3102 PWs) bands (ev): -13.0338 -13.0338 -12.8233 -12.8233 -3.1912 -3.1912 -2.3649 -2.3649 -2.1036 -2.1036 -1.5885 -1.5885 -1.4867 -1.4867 -1.3020 -1.3020 5.8914 5.8914 7.5094 7.5094 k = 0.4537 0.2619 0.3553 ( 3103 PWs) bands (ev): -13.0334 -13.0334 -12.8222 -12.8222 -3.2065 -3.2065 -2.3990 -2.3990 -2.1318 -2.1318 -1.5760 -1.5760 -1.4629 -1.4629 -1.2569 -1.2569 5.9258 5.9258 7.4495 7.4495 k = 0.4491 0.2593 0.3704 ( 3104 PWs) bands (ev): -13.0330 -13.0330 -12.8210 -12.8210 -3.2229 -3.2229 -2.4327 -2.4327 -2.1591 -2.1591 -1.5627 -1.5627 -1.4387 -1.4387 -1.2130 -1.2130 5.9618 5.9618 7.3920 7.3920 k = 0.4444 0.2566 0.3856 ( 3108 PWs) bands (ev): -13.0326 -13.0326 -12.8197 -12.8197 -3.2402 -3.2402 -2.4656 -2.4656 -2.1855 -2.1855 -1.5487 -1.5487 -1.4143 -1.4143 -1.1704 -1.1704 5.9987 5.9987 7.3378 7.3378 k = 0.4398 0.2539 0.4007 ( 3106 PWs) bands (ev): -13.0322 -13.0322 -12.8184 -12.8184 -3.2582 -3.2582 -2.4974 -2.4974 -2.2110 -2.2110 -1.5343 -1.5343 -1.3899 -1.3899 -1.1293 -1.1293 6.0353 6.0353 7.2882 7.2882 k = 0.4352 0.2513 0.4158 ( 3108 PWs) bands (ev): -13.0319 -13.0319 -12.8170 -12.8170 -3.2767 -3.2767 -2.5279 -2.5279 -2.2357 -2.2357 -1.5194 -1.5194 -1.3655 -1.3655 -1.0901 -1.0901 6.0704 6.0704 7.2444 7.2444 k = 0.4306 0.2486 0.4309 ( 3105 PWs) bands (ev): -13.0316 -13.0316 -12.8156 -12.8156 -3.2955 -3.2955 -2.5570 -2.5570 -2.2594 -2.2594 -1.5042 -1.5042 -1.3413 -1.3413 -1.0529 -1.0529 6.1024 6.1024 7.2079 7.2079 k = 0.4259 0.2459 0.4460 ( 3107 PWs) bands (ev): -13.0313 -13.0313 -12.8140 -12.8140 -3.3144 -3.3144 -2.5844 -2.5844 -2.2823 -2.2823 -1.4888 -1.4888 -1.3175 -1.3175 -1.0178 -1.0178 6.1298 6.1298 7.1803 7.1803 k = 0.4213 0.2432 0.4612 ( 3113 PWs) bands (ev): -13.0311 -13.0311 -12.8124 -12.8124 -3.3332 -3.3332 -2.6101 -2.6101 -2.3043 -2.3043 -1.4733 -1.4733 -1.2940 -1.2940 -0.9849 -0.9849 6.1509 6.1509 7.1629 7.1629 k = 0.4167 0.2406 0.4763 ( 3125 PWs) bands (ev): -13.0310 -13.0310 -12.8107 -12.8107 -3.3517 -3.3517 -2.6341 -2.6341 -2.3253 -2.3253 -1.4578 -1.4578 -1.2709 -1.2709 -0.9545 -0.9545 6.1642 6.1642 7.1569 7.1569 k = 0.4120 0.2379 0.4914 ( 3115 PWs) bands (ev): -13.0311 -13.0311 -12.8090 -12.8090 -3.3697 -3.3697 -2.6564 -2.6564 -2.3454 -2.3454 -1.4423 -1.4423 -1.2483 -1.2483 -0.9266 -0.9266 6.1691 6.1691 7.1624 7.1624 k = 0.4074 0.2352 0.5065 ( 3112 PWs) bands (ev): -13.0312 -13.0312 -12.8071 -12.8071 -3.3871 -3.3871 -2.6769 -2.6769 -2.3644 -2.3644 -1.4269 -1.4269 -1.2263 -1.2263 -0.9012 -0.9012 6.1655 6.1655 7.1788 7.1788 k = 0.4028 0.2325 0.5217 ( 3118 PWs) bands (ev): -13.0316 -13.0316 -12.8052 -12.8052 -3.4035 -3.4035 -2.6956 -2.6956 -2.3825 -2.3825 -1.4117 -1.4117 -1.2049 -1.2049 -0.8786 -0.8786 6.1541 6.1541 7.2044 7.2044 k = 0.3981 0.2299 0.5368 ( 3114 PWs) bands (ev): -13.0322 -13.0322 -12.8031 -12.8031 -3.4190 -3.4190 -2.7126 -2.7126 -2.3996 -2.3996 -1.3968 -1.3968 -1.1841 -1.1841 -0.8586 -0.8586 6.1361 6.1361 7.2365 7.2365 k = 0.3935 0.2272 0.5519 ( 3114 PWs) bands (ev): -13.0330 -13.0330 -12.8009 -12.8009 -3.4332 -3.4332 -2.7279 -2.7279 -2.4156 -2.4156 -1.3823 -1.3823 -1.1639 -1.1639 -0.8415 -0.8415 6.1130 6.1130 7.2705 7.2705 k = 0.3889 0.2245 0.5670 ( 3112 PWs) bands (ev): -13.0340 -13.0340 -12.7986 -12.7986 -3.4460 -3.4460 -2.7414 -2.7414 -2.4305 -2.4305 -1.3681 -1.3681 -1.1444 -1.1444 -0.8272 -0.8272 6.0863 6.0863 7.2965 7.2965 k = 0.3843 0.2219 0.5821 ( 3112 PWs) bands (ev): -13.0354 -13.0354 -12.7961 -12.7961 -3.4574 -3.4574 -2.7533 -2.7533 -2.4443 -2.4443 -1.3544 -1.3544 -1.1256 -1.1256 -0.8157 -0.8157 6.0571 6.0571 7.2964 7.2964 k = 0.3796 0.2192 0.5973 ( 3108 PWs) bands (ev): -13.0371 -13.0371 -12.7934 -12.7934 -3.4672 -3.4672 -2.7635 -2.7635 -2.4571 -2.4571 -1.3413 -1.3413 -1.1076 -1.1076 -0.8071 -0.8071 6.0267 6.0267 7.2690 7.2690 k = 0.3750 0.2165 0.6124 ( 3108 PWs) bands (ev): -13.0391 -13.0391 -12.7906 -12.7906 -3.4753 -3.4753 -2.7721 -2.7721 -2.4687 -2.4687 -1.3287 -1.3287 -1.0902 -1.0902 -0.8012 -0.8012 5.9959 5.9959 7.2300 7.2300 k = 0.6250-0.0722 0.4082 ( 3108 PWs) bands (ev): -13.0391 -13.0391 -12.7906 -12.7906 -3.4753 -3.4753 -2.7721 -2.7721 -2.4687 -2.4687 -1.3287 -1.3287 -1.0902 -1.0902 -0.8012 -0.8012 5.9959 5.9959 7.2300 7.2300 k = 0.6172-0.0857 0.4082 ( 3100 PWs) bands (ev): -13.0430 -13.0430 -12.7855 -12.7855 -3.4872 -3.4872 -2.7848 -2.7848 -2.4868 -2.4868 -1.3083 -1.3083 -1.0620 -1.0620 -0.7939 -0.7939 5.9438 5.9438 7.1586 7.1586 k = 0.6094-0.0992 0.4082 ( 3106 PWs) bands (ev): -13.0472 -13.0472 -12.7802 -12.7802 -3.4985 -3.4985 -2.7968 -2.7968 -2.5035 -2.5035 -1.2887 -1.2887 -1.0348 -1.0348 -0.7867 -0.7867 5.8919 5.8919 7.0871 7.0871 k = 0.6016-0.1128 0.4082 ( 3118 PWs) bands (ev): -13.0514 -13.0514 -12.7749 -12.7749 -3.5092 -3.5092 -2.8082 -2.8082 -2.5189 -2.5189 -1.2699 -1.2699 -1.0086 -1.0086 -0.7798 -0.7798 5.8407 5.8407 7.0175 7.0175 k = 0.5938-0.1263 0.4082 ( 3110 PWs) bands (ev): -13.0556 -13.0556 -12.7697 -12.7697 -3.5192 -3.5192 -2.8188 -2.8188 -2.5330 -2.5330 -1.2520 -1.2520 -0.9836 -0.9836 -0.7731 -0.7731 5.7908 5.7908 6.9510 6.9510 k = 0.5859-0.1398 0.4082 ( 3102 PWs) bands (ev): -13.0598 -13.0598 -12.7646 -12.7646 -3.5285 -3.5285 -2.8286 -2.8286 -2.5457 -2.5457 -1.2352 -1.2352 -0.9599 -0.9599 -0.7667 -0.7667 5.7426 5.7426 6.8882 6.8882 k = 0.5781-0.1534 0.4082 ( 3106 PWs) bands (ev): -13.0638 -13.0638 -12.7598 -12.7598 -3.5371 -3.5371 -2.8378 -2.8378 -2.5572 -2.5572 -1.2197 -1.2197 -0.9377 -0.9377 -0.7607 -0.7607 5.6968 5.6968 6.8297 6.8297 k = 0.5703-0.1669 0.4082 ( 3106 PWs) bands (ev): -13.0675 -13.0675 -12.7552 -12.7552 -3.5450 -3.5450 -2.8461 -2.8461 -2.5674 -2.5674 -1.2054 -1.2054 -0.9171 -0.9171 -0.7551 -0.7551 5.6537 5.6537 6.7761 6.7761 k = 0.5625-0.1804 0.4082 ( 3108 PWs) bands (ev): -13.0710 -13.0710 -12.7511 -12.7511 -3.5521 -3.5521 -2.8537 -2.8537 -2.5765 -2.5765 -1.1924 -1.1924 -0.8983 -0.8983 -0.7498 -0.7498 5.6139 5.6139 6.7276 6.7276 k = 0.5547-0.1940 0.4082 ( 3100 PWs) bands (ev): -13.0742 -13.0742 -12.7473 -12.7473 -3.5584 -3.5584 -2.8604 -2.8604 -2.5843 -2.5843 -1.1808 -1.1808 -0.8813 -0.8813 -0.7451 -0.7451 5.5777 5.5777 6.6844 6.6844 k = 0.5469-0.2075 0.4082 ( 3106 PWs) bands (ev): -13.0770 -13.0770 -12.7439 -12.7439 -3.5639 -3.5639 -2.8663 -2.8663 -2.5910 -2.5910 -1.1707 -1.1707 -0.8664 -0.8664 -0.7409 -0.7409 5.5455 5.5455 6.6468 6.6468 k = 0.5391-0.2210 0.4082 ( 3096 PWs) bands (ev): -13.0794 -13.0794 -12.7410 -12.7410 -3.5686 -3.5686 -2.8713 -2.8713 -2.5966 -2.5966 -1.1621 -1.1621 -0.8535 -0.8535 -0.7371 -0.7371 5.5176 5.5176 6.6148 6.6148 k = 0.5312-0.2345 0.4082 ( 3098 PWs) bands (ev): -13.0814 -13.0814 -12.7386 -12.7386 -3.5724 -3.5724 -2.8755 -2.8755 -2.6011 -2.6011 -1.1550 -1.1550 -0.8428 -0.8428 -0.7340 -0.7340 5.4944 5.4944 6.5885 6.5885 k = 0.5234-0.2481 0.4082 ( 3098 PWs) bands (ev): -13.0830 -13.0830 -12.7368 -12.7368 -3.5755 -3.5755 -2.8788 -2.8788 -2.6046 -2.6046 -1.1495 -1.1495 -0.8345 -0.8345 -0.7316 -0.7316 5.4761 5.4761 6.5680 6.5680 k = 0.5156-0.2616 0.4082 ( 3118 PWs) bands (ev): -13.0841 -13.0841 -12.7354 -12.7354 -3.5776 -3.5776 -2.8811 -2.8811 -2.6071 -2.6071 -1.1456 -1.1456 -0.8285 -0.8285 -0.7298 -0.7298 5.4629 5.4629 6.5534 6.5534 k = 0.5078-0.2751 0.4082 ( 3118 PWs) bands (ev): -13.0848 -13.0848 -12.7346 -12.7346 -3.5789 -3.5789 -2.8825 -2.8825 -2.6086 -2.6086 -1.1432 -1.1432 -0.8249 -0.8249 -0.7287 -0.7287 5.4549 5.4549 6.5446 6.5446 k = 0.5000-0.2887 0.4082 ( 3138 PWs) bands (ev): -13.0851 -13.0851 -12.7343 -12.7343 -3.5794 -3.5794 -2.8830 -2.8830 -2.6091 -2.6091 -1.1425 -1.1425 -0.8237 -0.8237 -0.7284 -0.7284 5.4522 5.4522 6.5416 6.5416 Writing output data file IN.save init_run : 0.18s CPU 0.31s WALL ( 1 calls) electrons : 41.68s CPU 42.43s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 41.67s CPU 42.43s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.00s WALL ( 1 calls) newd : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 294 calls) cegterg : 38.25s CPU 38.77s WALL ( 421 calls) Called by sum_band: Called by *egterg: h_psi : 23.62s CPU 24.27s WALL ( 7054 calls) s_psi : 0.36s CPU 0.43s WALL ( 7054 calls) g_psi : 0.07s CPU 0.05s WALL ( 6339 calls) cdiaghg : 14.32s CPU 14.22s WALL ( 6633 calls) cegterg:over : 0.86s CPU 0.84s WALL ( 6339 calls) cegterg:upda : 0.81s CPU 0.75s WALL ( 6339 calls) cegterg:last : 0.32s CPU 0.36s WALL ( 978 calls) cdiaghg:chol : 0.64s CPU 0.78s WALL ( 6633 calls) cdiaghg:inve : 0.12s CPU 0.16s WALL ( 6633 calls) cdiaghg:para : 1.06s CPU 1.04s WALL ( 13266 calls) Called by h_psi: h_psi:vloc : 22.60s CPU 23.21s WALL ( 7054 calls) h_psi:vnl : 1.01s CPU 1.03s WALL ( 7054 calls) add_vuspsi : 0.46s CPU 0.50s WALL ( 7054 calls) General routines calbec : 0.53s CPU 0.52s WALL ( 7054 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 21.24s CPU 21.73s WALL ( 225436 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.04s CPU 0.08s WALL ( 588 calls) Parallel routines fft_scatter : 6.77s CPU 6.74s WALL ( 225459 calls) PWSCF : 47.54s CPU 56.87s WALL This run was terminated on: 11:19:21 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=