Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:18:48 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: ./Li2TeC2.save/ file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per 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 112 112 30 4090 4090 592 Max 113 113 32 4094 4094 595 Sum 4033 4033 1111 147331 147331 21359 bravais-lattice index = 14 lattice parameter (alat) = 11.9013 a.u. unit-cell volume = 1042.7417 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.901305 celldm(2)= 1.000000 celldm(3)= 0.714270 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.714270 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.400031 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 PseudoPot. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 Li 3.00 6.94100 Li( 1.00) Te 6.00 127.60000 Te( 1.00) C 4.00 12.01070 C( 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 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_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= 274 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036496 k( 2) = ( 0.0172414 0.0099543 -0.0000000), wk = 0.0036496 k( 3) = ( 0.0344828 0.0199086 -0.0000000), wk = 0.0036496 k( 4) = ( 0.0517241 0.0298629 -0.0000000), wk = 0.0036496 k( 5) = ( 0.0689655 0.0398173 -0.0000000), wk = 0.0036496 k( 6) = ( 0.0862069 0.0497716 -0.0000000), wk = 0.0036496 k( 7) = ( 0.1034483 0.0597259 -0.0000000), wk = 0.0036496 k( 8) = ( 0.1206897 0.0696802 -0.0000000), wk = 0.0036496 k( 9) = ( 0.1379310 0.0796345 -0.0000000), wk = 0.0036496 k( 10) = ( 0.1551724 0.0895888 -0.0000000), wk = 0.0036496 k( 11) = ( 0.1724138 0.0995431 -0.0000000), wk = 0.0036496 k( 12) = ( 0.1896552 0.1094975 -0.0000000), wk = 0.0036496 k( 13) = ( 0.2068966 0.1194518 -0.0000000), wk = 0.0036496 k( 14) = ( 0.2241379 0.1294061 -0.0000000), wk = 0.0036496 k( 15) = ( 0.2413793 0.1393604 -0.0000000), wk = 0.0036496 k( 16) = ( 0.2586207 0.1493147 -0.0000000), wk = 0.0036496 k( 17) = ( 0.2758621 0.1592690 -0.0000000), wk = 0.0036496 k( 18) = ( 0.2931034 0.1692234 -0.0000000), wk = 0.0036496 k( 19) = ( 0.3103448 0.1791777 -0.0000000), wk = 0.0036496 k( 20) = ( 0.3275862 0.1891320 -0.0000000), wk = 0.0036496 k( 21) = ( 0.3448276 0.1990863 -0.0000000), wk = 0.0036496 k( 22) = ( 0.3620690 0.2090406 -0.0000000), wk = 0.0036496 k( 23) = ( 0.3793103 0.2189949 -0.0000000), wk = 0.0036496 k( 24) = ( 0.3965517 0.2289492 -0.0000000), wk = 0.0036496 k( 25) = ( 0.4137931 0.2389036 -0.0000000), wk = 0.0036496 k( 26) = ( 0.4310345 0.2488579 -0.0000000), wk = 0.0036496 k( 27) = ( 0.4482759 0.2588122 -0.0000000), wk = 0.0036496 k( 28) = ( 0.4655172 0.2687665 -0.0000000), wk = 0.0036496 k( 29) = ( 0.4827586 0.2787208 -0.0000000), wk = 0.0036496 k( 30) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0036496 k( 31) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0036496 k( 32) = ( 0.4901961 0.3056560 -0.0000000), wk = 0.0036496 k( 33) = ( 0.4803922 0.3226369 -0.0000000), wk = 0.0036496 k( 34) = ( 0.4705882 0.3396178 -0.0000000), wk = 0.0036496 k( 35) = ( 0.4607843 0.3565987 -0.0000000), wk = 0.0036496 k( 36) = ( 0.4509804 0.3735796 -0.0000000), wk = 0.0036496 k( 37) = ( 0.4411765 0.3905605 -0.0000000), wk = 0.0036496 k( 38) = ( 0.4313726 0.4075414 -0.0000000), wk = 0.0036496 k( 39) = ( 0.4215686 0.4245223 -0.0000000), wk = 0.0036496 k( 40) = ( 0.4117647 0.4415032 -0.0000000), wk = 0.0036496 k( 41) = ( 0.4019608 0.4584840 -0.0000000), wk = 0.0036496 k( 42) = ( 0.3921569 0.4754649 -0.0000000), wk = 0.0036496 k( 43) = ( 0.3823529 0.4924458 -0.0000000), wk = 0.0036496 k( 44) = ( 0.3725490 0.5094267 -0.0000000), wk = 0.0036496 k( 45) = ( 0.3627451 0.5264076 -0.0000000), wk = 0.0036496 k( 46) = ( 0.3529412 0.5433885 -0.0000000), wk = 0.0036496 k( 47) = ( 0.3431373 0.5603694 -0.0000000), wk = 0.0036496 k( 48) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0036496 k( 49) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0036496 k( 50) = ( 0.3235294 0.5603694 -0.0000000), wk = 0.0036496 k( 51) = ( 0.3137255 0.5433885 -0.0000000), wk = 0.0036496 k( 52) = ( 0.3039216 0.5264076 -0.0000000), wk = 0.0036496 k( 53) = ( 0.2941177 0.5094267 -0.0000000), wk = 0.0036496 k( 54) = ( 0.2843137 0.4924458 -0.0000000), wk = 0.0036496 k( 55) = ( 0.2745098 0.4754649 -0.0000000), wk = 0.0036496 k( 56) = ( 0.2647059 0.4584840 -0.0000000), wk = 0.0036496 k( 57) = ( 0.2549020 0.4415031 -0.0000000), wk = 0.0036496 k( 58) = ( 0.2450980 0.4245223 -0.0000000), wk = 0.0036496 k( 59) = ( 0.2352941 0.4075414 -0.0000000), wk = 0.0036496 k( 60) = ( 0.2254902 0.3905605 -0.0000000), wk = 0.0036496 k( 61) = ( 0.2156863 0.3735796 -0.0000000), wk = 0.0036496 k( 62) = ( 0.2058823 0.3565987 -0.0000000), wk = 0.0036496 k( 63) = ( 0.1960784 0.3396178 -0.0000000), wk = 0.0036496 k( 64) = ( 0.1862745 0.3226369 -0.0000000), wk = 0.0036496 k( 65) = ( 0.1764706 0.3056560 -0.0000000), wk = 0.0036496 k( 66) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0036496 k( 67) = ( 0.1568627 0.2716943 -0.0000000), wk = 0.0036496 k( 68) = ( 0.1470588 0.2547133 -0.0000000), wk = 0.0036496 k( 69) = ( 0.1372549 0.2377325 -0.0000000), wk = 0.0036496 k( 70) = ( 0.1274510 0.2207516 -0.0000000), wk = 0.0036496 k( 71) = ( 0.1176471 0.2037707 -0.0000000), wk = 0.0036496 k( 72) = ( 0.1078431 0.1867898 -0.0000000), wk = 0.0036496 k( 73) = ( 0.0980392 0.1698089 -0.0000000), wk = 0.0036496 k( 74) = ( 0.0882353 0.1528280 -0.0000000), wk = 0.0036496 k( 75) = ( 0.0784314 0.1358471 -0.0000000), wk = 0.0036496 k( 76) = ( 0.0686275 0.1188662 -0.0000000), wk = 0.0036496 k( 77) = ( 0.0588235 0.1018853 -0.0000000), wk = 0.0036496 k( 78) = ( 0.0490196 0.0849045 -0.0000000), wk = 0.0036496 k( 79) = ( 0.0392157 0.0679236 -0.0000000), wk = 0.0036496 k( 80) = ( 0.0294118 0.0509427 -0.0000000), wk = 0.0036496 k( 81) = ( 0.0196078 0.0339618 -0.0000000), wk = 0.0036496 k( 82) = ( 0.0098039 0.0169809 -0.0000000), wk = 0.0036496 k( 83) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036496 k( 84) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036496 k( 85) = ( 0.0000000 0.0000000 0.0200004), wk = 0.0036496 k( 86) = ( 0.0000000 0.0000000 0.0400009), wk = 0.0036496 k( 87) = ( 0.0000000 0.0000000 0.0600013), wk = 0.0036496 k( 88) = ( 0.0000000 0.0000000 0.0800018), wk = 0.0036496 k( 89) = ( 0.0000000 0.0000000 0.1000022), wk = 0.0036496 k( 90) = ( 0.0000000 0.0000000 0.1200027), wk = 0.0036496 k( 91) = ( 0.0000000 0.0000000 0.1400031), wk = 0.0036496 k( 92) = ( 0.0000000 0.0000000 0.1600036), wk = 0.0036496 k( 93) = ( 0.0000000 0.0000000 0.1800040), wk = 0.0036496 k( 94) = ( 0.0000000 0.0000000 0.2000044), wk = 0.0036496 k( 95) = ( 0.0000000 0.0000000 0.2200049), wk = 0.0036496 k( 96) = ( 0.0000000 0.0000000 0.2400053), wk = 0.0036496 k( 97) = ( 0.0000000 0.0000000 0.2600058), wk = 0.0036496 k( 98) = ( 0.0000000 0.0000000 0.2800062), wk = 0.0036496 k( 99) = ( 0.0000000 0.0000000 0.3000067), wk = 0.0036496 k( 100) = ( 0.0000000 0.0000000 0.3200071), wk = 0.0036496 k( 101) = ( 0.0000000 0.0000000 0.3400076), wk = 0.0036496 k( 102) = ( 0.0000000 0.0000000 0.3600080), wk = 0.0036496 k( 103) = ( 0.0000000 0.0000000 0.3800084), wk = 0.0036496 k( 104) = ( 0.0000000 0.0000000 0.4000089), wk = 0.0036496 k( 105) = ( 0.0000000 0.0000000 0.4200093), wk = 0.0036496 k( 106) = ( 0.0000000 0.0000000 0.4400098), wk = 0.0036496 k( 107) = ( 0.0000000 0.0000000 0.4600102), wk = 0.0036496 k( 108) = ( 0.0000000 0.0000000 0.4800107), wk = 0.0036496 k( 109) = ( 0.0000000 0.0000000 0.5000111), wk = 0.0036496 k( 110) = ( 0.0000000 0.0000000 0.5200116), wk = 0.0036496 k( 111) = ( 0.0000000 0.0000000 0.5400120), wk = 0.0036496 k( 112) = ( 0.0000000 0.0000000 0.5600124), wk = 0.0036496 k( 113) = ( 0.0000000 0.0000000 0.5800129), wk = 0.0036496 k( 114) = ( 0.0000000 0.0000000 0.6000133), wk = 0.0036496 k( 115) = ( 0.0000000 0.0000000 0.6200138), wk = 0.0036496 k( 116) = ( 0.0000000 0.0000000 0.6400142), wk = 0.0036496 k( 117) = ( 0.0000000 0.0000000 0.6600147), wk = 0.0036496 k( 118) = ( 0.0000000 0.0000000 0.6800151), wk = 0.0036496 k( 119) = ( 0.0000000 0.0000000 0.7000156), wk = 0.0036496 k( 120) = ( 0.0000000 0.0000000 0.7000156), wk = 0.0036496 k( 121) = ( 0.0172414 0.0099543 0.7000156), wk = 0.0036496 k( 122) = ( 0.0344828 0.0199086 0.7000156), wk = 0.0036496 k( 123) = ( 0.0517241 0.0298629 0.7000156), wk = 0.0036496 k( 124) = ( 0.0689655 0.0398173 0.7000156), wk = 0.0036496 k( 125) = ( 0.0862069 0.0497716 0.7000156), wk = 0.0036496 k( 126) = ( 0.1034483 0.0597259 0.7000156), wk = 0.0036496 k( 127) = ( 0.1206897 0.0696802 0.7000156), wk = 0.0036496 k( 128) = ( 0.1379310 0.0796345 0.7000156), wk = 0.0036496 k( 129) = ( 0.1551724 0.0895888 0.7000156), wk = 0.0036496 k( 130) = ( 0.1724138 0.0995431 0.7000156), wk = 0.0036496 k( 131) = ( 0.1896552 0.1094975 0.7000156), wk = 0.0036496 k( 132) = ( 0.2068966 0.1194518 0.7000156), wk = 0.0036496 k( 133) = ( 0.2241379 0.1294061 0.7000156), wk = 0.0036496 k( 134) = ( 0.2413793 0.1393604 0.7000156), wk = 0.0036496 k( 135) = ( 0.2586207 0.1493147 0.7000156), wk = 0.0036496 k( 136) = ( 0.2758621 0.1592690 0.7000156), wk = 0.0036496 k( 137) = ( 0.2931034 0.1692234 0.7000156), wk = 0.0036496 k( 138) = ( 0.3103448 0.1791777 0.7000156), wk = 0.0036496 k( 139) = ( 0.3275862 0.1891320 0.7000156), wk = 0.0036496 k( 140) = ( 0.3448276 0.1990863 0.7000156), wk = 0.0036496 k( 141) = ( 0.3620690 0.2090406 0.7000156), wk = 0.0036496 k( 142) = ( 0.3793103 0.2189949 0.7000156), wk = 0.0036496 k( 143) = ( 0.3965517 0.2289492 0.7000156), wk = 0.0036496 k( 144) = ( 0.4137931 0.2389036 0.7000156), wk = 0.0036496 k( 145) = ( 0.4310345 0.2488579 0.7000156), wk = 0.0036496 k( 146) = ( 0.4482759 0.2588122 0.7000156), wk = 0.0036496 k( 147) = ( 0.4655172 0.2687665 0.7000156), wk = 0.0036496 k( 148) = ( 0.4827586 0.2787208 0.7000156), wk = 0.0036496 k( 149) = ( 0.5000000 0.2886751 0.7000156), wk = 0.0036496 k( 150) = ( 0.5000000 0.2886751 0.7000156), wk = 0.0036496 k( 151) = ( 0.4901961 0.3056560 0.7000156), wk = 0.0036496 k( 152) = ( 0.4803922 0.3226369 0.7000156), wk = 0.0036496 k( 153) = ( 0.4705882 0.3396178 0.7000156), wk = 0.0036496 k( 154) = ( 0.4607843 0.3565987 0.7000156), wk = 0.0036496 k( 155) = ( 0.4509804 0.3735796 0.7000156), wk = 0.0036496 k( 156) = ( 0.4411765 0.3905605 0.7000156), wk = 0.0036496 k( 157) = ( 0.4313726 0.4075414 0.7000156), wk = 0.0036496 k( 158) = ( 0.4215686 0.4245223 0.7000156), wk = 0.0036496 k( 159) = ( 0.4117647 0.4415032 0.7000156), wk = 0.0036496 k( 160) = ( 0.4019608 0.4584840 0.7000156), wk = 0.0036496 k( 161) = ( 0.3921569 0.4754649 0.7000156), wk = 0.0036496 k( 162) = ( 0.3823529 0.4924458 0.7000156), wk = 0.0036496 k( 163) = ( 0.3725490 0.5094267 0.7000156), wk = 0.0036496 k( 164) = ( 0.3627451 0.5264076 0.7000156), wk = 0.0036496 k( 165) = ( 0.3529412 0.5433885 0.7000156), wk = 0.0036496 k( 166) = ( 0.3431373 0.5603694 0.7000156), wk = 0.0036496 k( 167) = ( 0.3333333 0.5773503 0.7000156), wk = 0.0036496 k( 168) = ( 0.3333333 0.5773503 0.7000156), wk = 0.0036496 k( 169) = ( 0.3235294 0.5603694 0.7000156), wk = 0.0036496 k( 170) = ( 0.3137255 0.5433885 0.7000156), wk = 0.0036496 k( 171) = ( 0.3039216 0.5264076 0.7000156), wk = 0.0036496 k( 172) = ( 0.2941177 0.5094267 0.7000156), wk = 0.0036496 k( 173) = ( 0.2843137 0.4924458 0.7000156), wk = 0.0036496 k( 174) = ( 0.2745098 0.4754649 0.7000156), wk = 0.0036496 k( 175) = ( 0.2647059 0.4584840 0.7000156), wk = 0.0036496 k( 176) = ( 0.2549020 0.4415031 0.7000156), wk = 0.0036496 k( 177) = ( 0.2450980 0.4245223 0.7000156), wk = 0.0036496 k( 178) = ( 0.2352941 0.4075414 0.7000156), wk = 0.0036496 k( 179) = ( 0.2254902 0.3905605 0.7000156), wk = 0.0036496 k( 180) = ( 0.2156863 0.3735796 0.7000156), wk = 0.0036496 k( 181) = ( 0.2058823 0.3565987 0.7000156), wk = 0.0036496 k( 182) = ( 0.1960784 0.3396178 0.7000156), wk = 0.0036496 k( 183) = ( 0.1862745 0.3226369 0.7000156), wk = 0.0036496 k( 184) = ( 0.1764706 0.3056560 0.7000156), wk = 0.0036496 k( 185) = ( 0.1666667 0.2886751 0.7000156), wk = 0.0036496 k( 186) = ( 0.1568627 0.2716943 0.7000156), wk = 0.0036496 k( 187) = ( 0.1470588 0.2547133 0.7000156), wk = 0.0036496 k( 188) = ( 0.1372549 0.2377325 0.7000156), wk = 0.0036496 k( 189) = ( 0.1274510 0.2207516 0.7000156), wk = 0.0036496 k( 190) = ( 0.1176471 0.2037707 0.7000156), wk = 0.0036496 k( 191) = ( 0.1078431 0.1867898 0.7000156), wk = 0.0036496 k( 192) = ( 0.0980392 0.1698089 0.7000156), wk = 0.0036496 k( 193) = ( 0.0882353 0.1528280 0.7000156), wk = 0.0036496 k( 194) = ( 0.0784314 0.1358471 0.7000156), wk = 0.0036496 k( 195) = ( 0.0686275 0.1188662 0.7000156), wk = 0.0036496 k( 196) = ( 0.0588235 0.1018853 0.7000156), wk = 0.0036496 k( 197) = ( 0.0490196 0.0849045 0.7000156), wk = 0.0036496 k( 198) = ( 0.0392157 0.0679236 0.7000156), wk = 0.0036496 k( 199) = ( 0.0294118 0.0509427 0.7000156), wk = 0.0036496 k( 200) = ( 0.0196078 0.0339618 0.7000156), wk = 0.0036496 k( 201) = ( 0.0098039 0.0169809 0.7000156), wk = 0.0036496 k( 202) = ( 0.0000000 0.0000000 0.7000156), wk = 0.0036496 k( 203) = ( 0.5000000 0.2886751 0.7000156), wk = 0.0036496 k( 204) = ( 0.5000000 0.2886751 0.6800151), wk = 0.0036496 k( 205) = ( 0.5000000 0.2886751 0.6600147), wk = 0.0036496 k( 206) = ( 0.5000000 0.2886751 0.6400142), wk = 0.0036496 k( 207) = ( 0.5000000 0.2886751 0.6200138), wk = 0.0036496 k( 208) = ( 0.5000000 0.2886751 0.6000133), wk = 0.0036496 k( 209) = ( 0.5000000 0.2886751 0.5800129), wk = 0.0036496 k( 210) = ( 0.5000000 0.2886751 0.5600124), wk = 0.0036496 k( 211) = ( 0.5000000 0.2886751 0.5400120), wk = 0.0036496 k( 212) = ( 0.5000000 0.2886751 0.5200116), wk = 0.0036496 k( 213) = ( 0.5000000 0.2886751 0.5000111), wk = 0.0036496 k( 214) = ( 0.5000000 0.2886751 0.4800107), wk = 0.0036496 k( 215) = ( 0.5000000 0.2886751 0.4600102), wk = 0.0036496 k( 216) = ( 0.5000000 0.2886751 0.4400098), wk = 0.0036496 k( 217) = ( 0.5000000 0.2886751 0.4200093), wk = 0.0036496 k( 218) = ( 0.5000000 0.2886751 0.4000089), wk = 0.0036496 k( 219) = ( 0.5000000 0.2886751 0.3800084), wk = 0.0036496 k( 220) = ( 0.5000000 0.2886751 0.3600080), wk = 0.0036496 k( 221) = ( 0.5000000 0.2886751 0.3400076), wk = 0.0036496 k( 222) = ( 0.5000000 0.2886751 0.3200071), wk = 0.0036496 k( 223) = ( 0.5000000 0.2886751 0.3000067), wk = 0.0036496 k( 224) = ( 0.5000000 0.2886751 0.2800062), wk = 0.0036496 k( 225) = ( 0.5000000 0.2886751 0.2600058), wk = 0.0036496 k( 226) = ( 0.5000000 0.2886751 0.2400053), wk = 0.0036496 k( 227) = ( 0.5000000 0.2886751 0.2200049), wk = 0.0036496 k( 228) = ( 0.5000000 0.2886751 0.2000044), wk = 0.0036496 k( 229) = ( 0.5000000 0.2886751 0.1800040), wk = 0.0036496 k( 230) = ( 0.5000000 0.2886751 0.1600036), wk = 0.0036496 k( 231) = ( 0.5000000 0.2886751 0.1400031), wk = 0.0036496 k( 232) = ( 0.5000000 0.2886751 0.1200027), wk = 0.0036496 k( 233) = ( 0.5000000 0.2886751 0.1000022), wk = 0.0036496 k( 234) = ( 0.5000000 0.2886751 0.0800018), wk = 0.0036496 k( 235) = ( 0.5000000 0.2886751 0.0600013), wk = 0.0036496 k( 236) = ( 0.5000000 0.2886751 0.0400009), wk = 0.0036496 k( 237) = ( 0.5000000 0.2886751 0.0200004), wk = 0.0036496 k( 238) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0036496 k( 239) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0036496 k( 240) = ( 0.3333333 0.5773503 0.0200004), wk = 0.0036496 k( 241) = ( 0.3333333 0.5773503 0.0400009), wk = 0.0036496 k( 242) = ( 0.3333333 0.5773503 0.0600013), wk = 0.0036496 k( 243) = ( 0.3333333 0.5773503 0.0800018), wk = 0.0036496 k( 244) = ( 0.3333333 0.5773503 0.1000022), wk = 0.0036496 k( 245) = ( 0.3333333 0.5773503 0.1200027), wk = 0.0036496 k( 246) = ( 0.3333333 0.5773503 0.1400031), wk = 0.0036496 k( 247) = ( 0.3333333 0.5773503 0.1600036), wk = 0.0036496 k( 248) = ( 0.3333333 0.5773503 0.1800040), wk = 0.0036496 k( 249) = ( 0.3333333 0.5773503 0.2000044), wk = 0.0036496 k( 250) = ( 0.3333333 0.5773503 0.2200049), wk = 0.0036496 k( 251) = ( 0.3333333 0.5773503 0.2400053), wk = 0.0036496 k( 252) = ( 0.3333333 0.5773503 0.2600058), wk = 0.0036496 k( 253) = ( 0.3333333 0.5773503 0.2800062), wk = 0.0036496 k( 254) = ( 0.3333333 0.5773503 0.3000067), wk = 0.0036496 k( 255) = ( 0.3333333 0.5773503 0.3200071), wk = 0.0036496 k( 256) = ( 0.3333333 0.5773503 0.3400076), wk = 0.0036496 k( 257) = ( 0.3333333 0.5773503 0.3600080), wk = 0.0036496 k( 258) = ( 0.3333333 0.5773503 0.3800084), wk = 0.0036496 k( 259) = ( 0.3333333 0.5773503 0.4000089), wk = 0.0036496 k( 260) = ( 0.3333333 0.5773503 0.4200093), wk = 0.0036496 k( 261) = ( 0.3333333 0.5773503 0.4400098), wk = 0.0036496 k( 262) = ( 0.3333333 0.5773503 0.4600102), wk = 0.0036496 k( 263) = ( 0.3333333 0.5773503 0.4800107), wk = 0.0036496 k( 264) = ( 0.3333333 0.5773503 0.5000111), wk = 0.0036496 k( 265) = ( 0.3333333 0.5773503 0.5200116), wk = 0.0036496 k( 266) = ( 0.3333333 0.5773503 0.5400120), wk = 0.0036496 k( 267) = ( 0.3333333 0.5773503 0.5600124), wk = 0.0036496 k( 268) = ( 0.3333333 0.5773503 0.5800129), wk = 0.0036496 k( 269) = ( 0.3333333 0.5773503 0.6000133), wk = 0.0036496 k( 270) = ( 0.3333333 0.5773503 0.6200138), wk = 0.0036496 k( 271) = ( 0.3333333 0.5773503 0.6400142), wk = 0.0036496 k( 272) = ( 0.3333333 0.5773503 0.6600147), wk = 0.0036496 k( 273) = ( 0.3333333 0.5773503 0.6800151), wk = 0.0036496 k( 274) = ( 0.3333333 0.5773503 0.7000156), wk = 0.0036496 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036496 k( 2) = ( 0.0172414 -0.0000000 0.0000000), wk = 0.0036496 k( 3) = ( 0.0344828 -0.0000000 0.0000000), wk = 0.0036496 k( 4) = ( 0.0517241 -0.0000000 0.0000000), wk = 0.0036496 k( 5) = ( 0.0689655 -0.0000000 0.0000000), wk = 0.0036496 k( 6) = ( 0.0862069 -0.0000000 0.0000000), wk = 0.0036496 k( 7) = ( 0.1034483 -0.0000000 0.0000000), wk = 0.0036496 k( 8) = ( 0.1206897 -0.0000000 -0.0000000), wk = 0.0036496 k( 9) = ( 0.1379310 -0.0000000 0.0000000), wk = 0.0036496 k( 10) = ( 0.1551724 -0.0000000 -0.0000000), wk = 0.0036496 k( 11) = ( 0.1724138 0.0000000 0.0000000), wk = 0.0036496 k( 12) = ( 0.1896552 0.0000000 0.0000000), wk = 0.0036496 k( 13) = ( 0.2068966 -0.0000000 0.0000000), wk = 0.0036496 k( 14) = ( 0.2241379 -0.0000000 -0.0000000), wk = 0.0036496 k( 15) = ( 0.2413793 -0.0000000 0.0000000), wk = 0.0036496 k( 16) = ( 0.2586207 -0.0000000 -0.0000000), wk = 0.0036496 k( 17) = ( 0.2758621 -0.0000000 -0.0000000), wk = 0.0036496 k( 18) = ( 0.2931034 -0.0000000 -0.0000000), wk = 0.0036496 k( 19) = ( 0.3103448 -0.0000000 0.0000000), wk = 0.0036496 k( 20) = ( 0.3275862 -0.0000000 0.0000000), wk = 0.0036496 k( 21) = ( 0.3448276 0.0000000 -0.0000000), wk = 0.0036496 k( 22) = ( 0.3620690 -0.0000000 0.0000000), wk = 0.0036496 k( 23) = ( 0.3793103 0.0000000 0.0000000), wk = 0.0036496 k( 24) = ( 0.3965517 -0.0000000 0.0000000), wk = 0.0036496 k( 25) = ( 0.4137931 -0.0000000 0.0000000), wk = 0.0036496 k( 26) = ( 0.4310345 -0.0000000 0.0000000), wk = 0.0036496 k( 27) = ( 0.4482759 -0.0000000 -0.0000000), wk = 0.0036496 k( 28) = ( 0.4655172 -0.0000000 -0.0000000), wk = 0.0036496 k( 29) = ( 0.4827586 -0.0000000 0.0000000), wk = 0.0036496 k( 30) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0036496 k( 31) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0036496 k( 32) = ( 0.4901961 0.0196078 -0.0000000), wk = 0.0036496 k( 33) = ( 0.4803922 0.0392157 0.0000000), wk = 0.0036496 k( 34) = ( 0.4705882 0.0588235 -0.0000000), wk = 0.0036496 k( 35) = ( 0.4607843 0.0784314 0.0000000), wk = 0.0036496 k( 36) = ( 0.4509804 0.0980392 0.0000000), wk = 0.0036496 k( 37) = ( 0.4411765 0.1176471 0.0000000), wk = 0.0036496 k( 38) = ( 0.4313726 0.1372549 0.0000000), wk = 0.0036496 k( 39) = ( 0.4215686 0.1568628 -0.0000000), wk = 0.0036496 k( 40) = ( 0.4117647 0.1764706 0.0000000), wk = 0.0036496 k( 41) = ( 0.4019608 0.1960784 0.0000000), wk = 0.0036496 k( 42) = ( 0.3921569 0.2156863 0.0000000), wk = 0.0036496 k( 43) = ( 0.3823529 0.2352941 -0.0000000), wk = 0.0036496 k( 44) = ( 0.3725490 0.2549020 0.0000000), wk = 0.0036496 k( 45) = ( 0.3627451 0.2745098 -0.0000000), wk = 0.0036496 k( 46) = ( 0.3529412 0.2941177 -0.0000000), wk = 0.0036496 k( 47) = ( 0.3431373 0.3137255 0.0000000), wk = 0.0036496 k( 48) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0036496 k( 49) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0036496 k( 50) = ( 0.3235294 0.3235294 0.0000000), wk = 0.0036496 k( 51) = ( 0.3137255 0.3137255 0.0000000), wk = 0.0036496 k( 52) = ( 0.3039216 0.3039216 0.0000000), wk = 0.0036496 k( 53) = ( 0.2941177 0.2941177 0.0000000), wk = 0.0036496 k( 54) = ( 0.2843137 0.2843137 0.0000000), wk = 0.0036496 k( 55) = ( 0.2745098 0.2745098 0.0000000), wk = 0.0036496 k( 56) = ( 0.2647059 0.2647059 -0.0000000), wk = 0.0036496 k( 57) = ( 0.2549020 0.2549020 -0.0000000), wk = 0.0036496 k( 58) = ( 0.2450980 0.2450980 -0.0000000), wk = 0.0036496 k( 59) = ( 0.2352941 0.2352941 -0.0000000), wk = 0.0036496 k( 60) = ( 0.2254902 0.2254902 0.0000000), wk = 0.0036496 k( 61) = ( 0.2156863 0.2156863 -0.0000000), wk = 0.0036496 k( 62) = ( 0.2058823 0.2058823 0.0000000), wk = 0.0036496 k( 63) = ( 0.1960784 0.1960784 0.0000000), wk = 0.0036496 k( 64) = ( 0.1862745 0.1862745 0.0000000), wk = 0.0036496 k( 65) = ( 0.1764706 0.1764706 0.0000000), wk = 0.0036496 k( 66) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0036496 k( 67) = ( 0.1568627 0.1568627 -0.0000000), wk = 0.0036496 k( 68) = ( 0.1470588 0.1470588 0.0000000), wk = 0.0036496 k( 69) = ( 0.1372549 0.1372549 0.0000000), wk = 0.0036496 k( 70) = ( 0.1274510 0.1274510 -0.0000000), wk = 0.0036496 k( 71) = ( 0.1176471 0.1176471 -0.0000000), wk = 0.0036496 k( 72) = ( 0.1078431 0.1078431 0.0000000), wk = 0.0036496 k( 73) = ( 0.0980392 0.0980392 -0.0000000), wk = 0.0036496 k( 74) = ( 0.0882353 0.0882353 -0.0000000), wk = 0.0036496 k( 75) = ( 0.0784314 0.0784314 -0.0000000), wk = 0.0036496 k( 76) = ( 0.0686275 0.0686275 0.0000000), wk = 0.0036496 k( 77) = ( 0.0588235 0.0588235 -0.0000000), wk = 0.0036496 k( 78) = ( 0.0490196 0.0490196 -0.0000000), wk = 0.0036496 k( 79) = ( 0.0392157 0.0392157 0.0000000), wk = 0.0036496 k( 80) = ( 0.0294118 0.0294118 0.0000000), wk = 0.0036496 k( 81) = ( 0.0196078 0.0196078 0.0000000), wk = 0.0036496 k( 82) = ( 0.0098039 0.0098039 0.0000000), wk = 0.0036496 k( 83) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036496 k( 84) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036496 k( 85) = ( 0.0000000 0.0000000 0.0142857), wk = 0.0036496 k( 86) = ( 0.0000000 0.0000000 0.0285714), wk = 0.0036496 k( 87) = ( 0.0000000 0.0000000 0.0428571), wk = 0.0036496 k( 88) = ( 0.0000000 0.0000000 0.0571429), wk = 0.0036496 k( 89) = ( 0.0000000 0.0000000 0.0714286), wk = 0.0036496 k( 90) = ( 0.0000000 0.0000000 0.0857143), wk = 0.0036496 k( 91) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0036496 k( 92) = ( 0.0000000 0.0000000 0.1142857), wk = 0.0036496 k( 93) = ( 0.0000000 0.0000000 0.1285714), wk = 0.0036496 k( 94) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0036496 k( 95) = ( 0.0000000 0.0000000 0.1571429), wk = 0.0036496 k( 96) = ( 0.0000000 0.0000000 0.1714286), wk = 0.0036496 k( 97) = ( 0.0000000 0.0000000 0.1857143), wk = 0.0036496 k( 98) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0036496 k( 99) = ( 0.0000000 0.0000000 0.2142857), wk = 0.0036496 k( 100) = ( 0.0000000 0.0000000 0.2285714), wk = 0.0036496 k( 101) = ( 0.0000000 0.0000000 0.2428571), wk = 0.0036496 k( 102) = ( 0.0000000 0.0000000 0.2571429), wk = 0.0036496 k( 103) = ( 0.0000000 0.0000000 0.2714286), wk = 0.0036496 k( 104) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0036496 k( 105) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0036496 k( 106) = ( 0.0000000 0.0000000 0.3142857), wk = 0.0036496 k( 107) = ( 0.0000000 0.0000000 0.3285714), wk = 0.0036496 k( 108) = ( 0.0000000 0.0000000 0.3428571), wk = 0.0036496 k( 109) = ( 0.0000000 0.0000000 0.3571429), wk = 0.0036496 k( 110) = ( 0.0000000 0.0000000 0.3714286), wk = 0.0036496 k( 111) = ( 0.0000000 0.0000000 0.3857143), wk = 0.0036496 k( 112) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0036496 k( 113) = ( 0.0000000 0.0000000 0.4142857), wk = 0.0036496 k( 114) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0036496 k( 115) = ( 0.0000000 0.0000000 0.4428571), wk = 0.0036496 k( 116) = ( 0.0000000 0.0000000 0.4571429), wk = 0.0036496 k( 117) = ( 0.0000000 0.0000000 0.4714286), wk = 0.0036496 k( 118) = ( 0.0000000 0.0000000 0.4857143), wk = 0.0036496 k( 119) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0036496 k( 120) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0036496 k( 121) = ( 0.0172414 -0.0000000 0.5000000), wk = 0.0036496 k( 122) = ( 0.0344828 -0.0000000 0.5000000), wk = 0.0036496 k( 123) = ( 0.0517241 -0.0000000 0.5000000), wk = 0.0036496 k( 124) = ( 0.0689655 -0.0000000 0.5000000), wk = 0.0036496 k( 125) = ( 0.0862069 -0.0000000 0.5000000), wk = 0.0036496 k( 126) = ( 0.1034483 -0.0000000 0.5000000), wk = 0.0036496 k( 127) = ( 0.1206897 -0.0000000 0.5000000), wk = 0.0036496 k( 128) = ( 0.1379310 -0.0000000 0.5000000), wk = 0.0036496 k( 129) = ( 0.1551724 -0.0000000 0.5000000), wk = 0.0036496 k( 130) = ( 0.1724138 0.0000000 0.5000000), wk = 0.0036496 k( 131) = ( 0.1896552 0.0000000 0.5000000), wk = 0.0036496 k( 132) = ( 0.2068966 -0.0000000 0.5000000), wk = 0.0036496 k( 133) = ( 0.2241379 -0.0000000 0.5000000), wk = 0.0036496 k( 134) = ( 0.2413793 -0.0000000 0.5000000), wk = 0.0036496 k( 135) = ( 0.2586207 -0.0000000 0.5000000), wk = 0.0036496 k( 136) = ( 0.2758621 -0.0000000 0.5000000), wk = 0.0036496 k( 137) = ( 0.2931034 -0.0000000 0.5000000), wk = 0.0036496 k( 138) = ( 0.3103448 -0.0000000 0.5000000), wk = 0.0036496 k( 139) = ( 0.3275862 -0.0000000 0.5000000), wk = 0.0036496 k( 140) = ( 0.3448276 0.0000000 0.5000000), wk = 0.0036496 k( 141) = ( 0.3620690 -0.0000000 0.5000000), wk = 0.0036496 k( 142) = ( 0.3793103 0.0000000 0.5000000), wk = 0.0036496 k( 143) = ( 0.3965517 -0.0000000 0.5000000), wk = 0.0036496 k( 144) = ( 0.4137931 -0.0000000 0.5000000), wk = 0.0036496 k( 145) = ( 0.4310345 -0.0000000 0.5000000), wk = 0.0036496 k( 146) = ( 0.4482759 -0.0000000 0.5000000), wk = 0.0036496 k( 147) = ( 0.4655172 -0.0000000 0.5000000), wk = 0.0036496 k( 148) = ( 0.4827586 -0.0000000 0.5000000), wk = 0.0036496 k( 149) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0036496 k( 150) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0036496 k( 151) = ( 0.4901961 0.0196078 0.5000000), wk = 0.0036496 k( 152) = ( 0.4803922 0.0392157 0.5000000), wk = 0.0036496 k( 153) = ( 0.4705882 0.0588235 0.5000000), wk = 0.0036496 k( 154) = ( 0.4607843 0.0784314 0.5000000), wk = 0.0036496 k( 155) = ( 0.4509804 0.0980392 0.5000000), wk = 0.0036496 k( 156) = ( 0.4411765 0.1176471 0.5000000), wk = 0.0036496 k( 157) = ( 0.4313726 0.1372549 0.5000000), wk = 0.0036496 k( 158) = ( 0.4215686 0.1568628 0.5000000), wk = 0.0036496 k( 159) = ( 0.4117647 0.1764706 0.5000000), wk = 0.0036496 k( 160) = ( 0.4019608 0.1960784 0.5000000), wk = 0.0036496 k( 161) = ( 0.3921569 0.2156863 0.5000000), wk = 0.0036496 k( 162) = ( 0.3823529 0.2352941 0.5000000), wk = 0.0036496 k( 163) = ( 0.3725490 0.2549020 0.5000000), wk = 0.0036496 k( 164) = ( 0.3627451 0.2745098 0.5000000), wk = 0.0036496 k( 165) = ( 0.3529412 0.2941177 0.5000000), wk = 0.0036496 k( 166) = ( 0.3431373 0.3137255 0.5000000), wk = 0.0036496 k( 167) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0036496 k( 168) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0036496 k( 169) = ( 0.3235294 0.3235294 0.5000000), wk = 0.0036496 k( 170) = ( 0.3137255 0.3137255 0.5000000), wk = 0.0036496 k( 171) = ( 0.3039216 0.3039216 0.5000000), wk = 0.0036496 k( 172) = ( 0.2941177 0.2941177 0.5000000), wk = 0.0036496 k( 173) = ( 0.2843137 0.2843137 0.5000000), wk = 0.0036496 k( 174) = ( 0.2745098 0.2745098 0.5000000), wk = 0.0036496 k( 175) = ( 0.2647059 0.2647059 0.5000000), wk = 0.0036496 k( 176) = ( 0.2549020 0.2549020 0.5000000), wk = 0.0036496 k( 177) = ( 0.2450980 0.2450980 0.5000000), wk = 0.0036496 k( 178) = ( 0.2352941 0.2352941 0.5000000), wk = 0.0036496 k( 179) = ( 0.2254902 0.2254902 0.5000000), wk = 0.0036496 k( 180) = ( 0.2156863 0.2156863 0.5000000), wk = 0.0036496 k( 181) = ( 0.2058823 0.2058823 0.5000000), wk = 0.0036496 k( 182) = ( 0.1960784 0.1960784 0.5000000), wk = 0.0036496 k( 183) = ( 0.1862745 0.1862745 0.5000000), wk = 0.0036496 k( 184) = ( 0.1764706 0.1764706 0.5000000), wk = 0.0036496 k( 185) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0036496 k( 186) = ( 0.1568627 0.1568627 0.5000000), wk = 0.0036496 k( 187) = ( 0.1470588 0.1470588 0.5000000), wk = 0.0036496 k( 188) = ( 0.1372549 0.1372549 0.5000000), wk = 0.0036496 k( 189) = ( 0.1274510 0.1274510 0.5000000), wk = 0.0036496 k( 190) = ( 0.1176471 0.1176471 0.5000000), wk = 0.0036496 k( 191) = ( 0.1078431 0.1078431 0.5000000), wk = 0.0036496 k( 192) = ( 0.0980392 0.0980392 0.5000000), wk = 0.0036496 k( 193) = ( 0.0882353 0.0882353 0.5000000), wk = 0.0036496 k( 194) = ( 0.0784314 0.0784314 0.5000000), wk = 0.0036496 k( 195) = ( 0.0686275 0.0686275 0.5000000), wk = 0.0036496 k( 196) = ( 0.0588235 0.0588235 0.5000000), wk = 0.0036496 k( 197) = ( 0.0490196 0.0490196 0.5000000), wk = 0.0036496 k( 198) = ( 0.0392157 0.0392157 0.5000000), wk = 0.0036496 k( 199) = ( 0.0294118 0.0294118 0.5000000), wk = 0.0036496 k( 200) = ( 0.0196078 0.0196078 0.5000000), wk = 0.0036496 k( 201) = ( 0.0098039 0.0098039 0.5000000), wk = 0.0036496 k( 202) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0036496 k( 203) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0036496 k( 204) = ( 0.5000000 0.0000000 0.4857143), wk = 0.0036496 k( 205) = ( 0.5000000 0.0000000 0.4714286), wk = 0.0036496 k( 206) = ( 0.5000000 0.0000000 0.4571429), wk = 0.0036496 k( 207) = ( 0.5000000 0.0000000 0.4428571), wk = 0.0036496 k( 208) = ( 0.5000000 0.0000000 0.4285714), wk = 0.0036496 k( 209) = ( 0.5000000 0.0000000 0.4142857), wk = 0.0036496 k( 210) = ( 0.5000000 0.0000000 0.4000000), wk = 0.0036496 k( 211) = ( 0.5000000 0.0000000 0.3857143), wk = 0.0036496 k( 212) = ( 0.5000000 0.0000000 0.3714286), wk = 0.0036496 k( 213) = ( 0.5000000 0.0000000 0.3571429), wk = 0.0036496 k( 214) = ( 0.5000000 0.0000000 0.3428571), wk = 0.0036496 k( 215) = ( 0.5000000 0.0000000 0.3285714), wk = 0.0036496 k( 216) = ( 0.5000000 0.0000000 0.3142857), wk = 0.0036496 k( 217) = ( 0.5000000 0.0000000 0.3000000), wk = 0.0036496 k( 218) = ( 0.5000000 0.0000000 0.2857143), wk = 0.0036496 k( 219) = ( 0.5000000 0.0000000 0.2714286), wk = 0.0036496 k( 220) = ( 0.5000000 0.0000000 0.2571429), wk = 0.0036496 k( 221) = ( 0.5000000 0.0000000 0.2428571), wk = 0.0036496 k( 222) = ( 0.5000000 0.0000000 0.2285714), wk = 0.0036496 k( 223) = ( 0.5000000 0.0000000 0.2142857), wk = 0.0036496 k( 224) = ( 0.5000000 0.0000000 0.2000000), wk = 0.0036496 k( 225) = ( 0.5000000 0.0000000 0.1857143), wk = 0.0036496 k( 226) = ( 0.5000000 0.0000000 0.1714286), wk = 0.0036496 k( 227) = ( 0.5000000 0.0000000 0.1571429), wk = 0.0036496 k( 228) = ( 0.5000000 0.0000000 0.1428571), wk = 0.0036496 k( 229) = ( 0.5000000 0.0000000 0.1285714), wk = 0.0036496 k( 230) = ( 0.5000000 0.0000000 0.1142857), wk = 0.0036496 k( 231) = ( 0.5000000 0.0000000 0.1000000), wk = 0.0036496 k( 232) = ( 0.5000000 0.0000000 0.0857143), wk = 0.0036496 k( 233) = ( 0.5000000 0.0000000 0.0714286), wk = 0.0036496 k( 234) = ( 0.5000000 0.0000000 0.0571429), wk = 0.0036496 k( 235) = ( 0.5000000 0.0000000 0.0428571), wk = 0.0036496 k( 236) = ( 0.5000000 0.0000000 0.0285714), wk = 0.0036496 k( 237) = ( 0.5000000 0.0000000 0.0142857), wk = 0.0036496 k( 238) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0036496 k( 239) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0036496 k( 240) = ( 0.3333333 0.3333333 0.0142857), wk = 0.0036496 k( 241) = ( 0.3333333 0.3333333 0.0285714), wk = 0.0036496 k( 242) = ( 0.3333333 0.3333333 0.0428571), wk = 0.0036496 k( 243) = ( 0.3333333 0.3333333 0.0571429), wk = 0.0036496 k( 244) = ( 0.3333333 0.3333333 0.0714286), wk = 0.0036496 k( 245) = ( 0.3333333 0.3333333 0.0857143), wk = 0.0036496 k( 246) = ( 0.3333333 0.3333333 0.1000000), wk = 0.0036496 k( 247) = ( 0.3333333 0.3333333 0.1142857), wk = 0.0036496 k( 248) = ( 0.3333333 0.3333333 0.1285714), wk = 0.0036496 k( 249) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0036496 k( 250) = ( 0.3333333 0.3333333 0.1571429), wk = 0.0036496 k( 251) = ( 0.3333333 0.3333333 0.1714286), wk = 0.0036496 k( 252) = ( 0.3333333 0.3333333 0.1857143), wk = 0.0036496 k( 253) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0036496 k( 254) = ( 0.3333333 0.3333333 0.2142857), wk = 0.0036496 k( 255) = ( 0.3333333 0.3333333 0.2285714), wk = 0.0036496 k( 256) = ( 0.3333333 0.3333333 0.2428571), wk = 0.0036496 k( 257) = ( 0.3333333 0.3333333 0.2571429), wk = 0.0036496 k( 258) = ( 0.3333333 0.3333333 0.2714286), wk = 0.0036496 k( 259) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0036496 k( 260) = ( 0.3333333 0.3333333 0.3000000), wk = 0.0036496 k( 261) = ( 0.3333333 0.3333333 0.3142857), wk = 0.0036496 k( 262) = ( 0.3333333 0.3333333 0.3285714), wk = 0.0036496 k( 263) = ( 0.3333333 0.3333333 0.3428571), wk = 0.0036496 k( 264) = ( 0.3333333 0.3333333 0.3571429), wk = 0.0036496 k( 265) = ( 0.3333333 0.3333333 0.3714286), wk = 0.0036496 k( 266) = ( 0.3333333 0.3333333 0.3857143), wk = 0.0036496 k( 267) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0036496 k( 268) = ( 0.3333333 0.3333333 0.4142857), wk = 0.0036496 k( 269) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0036496 k( 270) = ( 0.3333333 0.3333333 0.4428571), wk = 0.0036496 k( 271) = ( 0.3333333 0.3333333 0.4571429), wk = 0.0036496 k( 272) = ( 0.3333333 0.3333333 0.4714286), wk = 0.0036496 k( 273) = ( 0.3333333 0.3333333 0.4857143), wk = 0.0036496 k( 274) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0036496 Dense grid: 147331 G-vectors FFT dimensions: ( 80, 80, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 1054, 28) NL pseudopotentials 0.72 Mb ( 527, 90) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 4094) G-vector shells 0.01 Mb ( 1895) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.80 Mb ( 1054, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.08 Mb ( 90, 2, 28) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./Li2TeC2.save/charge-density.dat Starting wfc are 44 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.0 secs Computing kpt #: 2 total cpu time spent up to now is 4.6 secs Computing kpt #: 3 total cpu time spent up to now is 5.5 secs Computing kpt #: 4 total cpu time spent up to now is 6.4 secs Computing kpt #: 5 total cpu time spent up to now is 7.3 secs Computing kpt #: 6 total cpu time spent up to now is 8.2 secs Computing kpt #: 7 total cpu time spent up to now is 9.1 secs Computing kpt #: 8 total cpu time spent up to now is 10.0 secs Computing kpt #: 9 total cpu time spent up to now is 10.9 secs Computing kpt #: 10 total cpu time spent up to now is 11.8 secs Computing kpt #: 11 total cpu time spent up to now is 12.8 secs Computing kpt #: 12 total cpu time spent up to now is 13.7 secs Computing kpt #: 13 total cpu time spent up to now is 14.6 secs Computing kpt #: 14 total cpu time spent up to now is 15.5 secs Computing kpt #: 15 total cpu time spent up to now is 16.5 secs Computing kpt #: 16 total cpu time spent up to now is 17.4 secs Computing kpt #: 17 total cpu time spent up to now is 18.3 secs Computing kpt #: 18 total cpu time spent up to now is 19.2 secs Computing kpt #: 19 total cpu time spent up to now is 20.1 secs Computing kpt #: 20 total cpu time spent up to now is 21.0 secs Computing kpt #: 21 total cpu time spent up to now is 21.9 secs Computing kpt #: 22 total cpu time spent up to now is 22.9 secs Computing kpt #: 23 total cpu time spent up to now is 23.8 secs Computing kpt #: 24 total cpu time spent up to now is 24.7 secs Computing kpt #: 25 total cpu time spent up to now is 25.6 secs Computing kpt #: 26 total cpu time spent up to now is 26.5 secs Computing kpt #: 27 total cpu time spent up to now is 27.4 secs Computing kpt #: 28 total cpu time spent up to now is 28.3 secs Computing kpt #: 29 total cpu time spent up to now is 29.2 secs Computing kpt #: 30 total cpu time spent up to now is 29.9 secs Computing kpt #: 31 total cpu time spent up to now is 30.8 secs Computing kpt #: 32 total cpu time spent up to now is 31.8 secs Computing kpt #: 33 total cpu time spent up to now is 32.7 secs Computing kpt #: 34 total cpu time spent up to now is 33.5 secs Computing kpt #: 35 total cpu time spent up to now is 34.4 secs Computing kpt #: 36 total cpu time spent up to now is 35.2 secs Computing kpt #: 37 total cpu time spent up to now is 35.9 secs Computing kpt #: 38 total cpu time spent up to now is 36.7 secs Computing kpt #: 39 total cpu time spent up to now is 37.4 secs Computing kpt #: 40 total cpu time spent up to now is 38.2 secs Computing kpt #: 41 total cpu time spent up to now is 39.0 secs Computing kpt #: 42 total cpu time spent up to now is 39.7 secs Computing kpt #: 43 total cpu time spent up to now is 40.4 secs Computing kpt #: 44 total cpu time spent up to now is 41.0 secs Computing kpt #: 45 total cpu time spent up to now is 41.6 secs Computing kpt #: 46 total cpu time spent up to now is 42.3 secs Computing kpt #: 47 total cpu time spent up to now is 42.9 secs Computing kpt #: 48 total cpu time spent up to now is 43.5 secs Computing kpt #: 49 total cpu time spent up to now is 44.2 secs Computing kpt #: 50 total cpu time spent up to now is 44.8 secs Computing kpt #: 51 total cpu time spent up to now is 45.4 secs Computing kpt #: 52 total cpu time spent up to now is 46.1 secs Computing kpt #: 53 total cpu time spent up to now is 46.7 secs Computing kpt #: 54 total cpu time spent up to now is 47.3 secs Computing kpt #: 55 total cpu time spent up to now is 48.0 secs Computing kpt #: 56 total cpu time spent up to now is 48.8 secs Computing kpt #: 57 total cpu time spent up to now is 49.6 secs Computing kpt #: 58 total cpu time spent up to now is 50.5 secs Computing kpt #: 59 total cpu time spent up to now is 51.3 secs Computing kpt #: 60 total cpu time spent up to now is 52.2 secs Computing kpt #: 61 total cpu time spent up to now is 53.0 secs Computing kpt #: 62 total cpu time spent up to now is 53.9 secs Computing kpt #: 63 total cpu time spent up to now is 54.8 secs Computing kpt #: 64 total cpu time spent up to now is 55.7 secs Computing kpt #: 65 total cpu time spent up to now is 56.6 secs Computing kpt #: 66 total cpu time spent up to now is 57.5 secs Computing kpt #: 67 total cpu time spent up to now is 58.4 secs Computing kpt #: 68 total cpu time spent up to now is 59.3 secs Computing kpt #: 69 total cpu time spent up to now is 60.2 secs Computing kpt #: 70 total cpu time spent up to now is 61.1 secs Computing kpt #: 71 total cpu time spent up to now is 62.0 secs Computing kpt #: 72 total cpu time spent up to now is 62.9 secs Computing kpt #: 73 total cpu time spent up to now is 63.8 secs Computing kpt #: 74 total cpu time spent up to now is 64.9 secs Computing kpt #: 75 total cpu time spent up to now is 65.6 secs Computing kpt #: 76 total cpu time spent up to now is 66.3 secs Computing kpt #: 77 total cpu time spent up to now is 67.1 secs Computing kpt #: 78 total cpu time spent up to now is 67.9 secs Computing kpt #: 79 total cpu time spent up to now is 68.6 secs Computing kpt #: 80 total cpu time spent up to now is 69.5 secs Computing kpt #: 81 total cpu time spent up to now is 70.6 secs Computing kpt #: 82 total cpu time spent up to now is 71.3 secs Computing kpt #: 83 total cpu time spent up to now is 72.0 secs Computing kpt #: 84 total cpu time spent up to now is 72.8 secs Computing kpt #: 85 total cpu time spent up to now is 73.7 secs Computing kpt #: 86 total cpu time spent up to now is 74.7 secs Computing kpt #: 87 total cpu time spent up to now is 76.0 secs Computing kpt #: 88 total cpu time spent up to now is 77.0 secs Computing kpt #: 89 total cpu time spent up to now is 77.6 secs Computing kpt #: 90 total cpu time spent up to now is 78.2 secs Computing kpt #: 91 total cpu time spent up to now is 78.8 secs Computing kpt #: 92 total cpu time spent up to now is 79.4 secs Computing kpt #: 93 total cpu time spent up to now is 80.0 secs Computing kpt #: 94 total cpu time spent up to now is 80.6 secs Computing kpt #: 95 total cpu time spent up to now is 81.2 secs Computing kpt #: 96 total cpu time spent up to now is 81.8 secs Computing kpt #: 97 total cpu time spent up to now is 82.5 secs Computing kpt #: 98 total cpu time spent up to now is 83.1 secs Computing kpt #: 99 total cpu time spent up to now is 83.7 secs Computing kpt #: 100 total cpu time spent up to now is 84.3 secs Computing kpt #: 101 total cpu time spent up to now is 85.0 secs Computing kpt #: 102 total cpu time spent up to now is 85.7 secs Computing kpt #: 103 total cpu time spent up to now is 86.4 secs Computing kpt #: 104 total cpu time spent up to now is 87.2 secs Computing kpt #: 105 total cpu time spent up to now is 87.9 secs Computing kpt #: 106 total cpu time spent up to now is 88.6 secs Computing kpt #: 107 total cpu time spent up to now is 89.2 secs Computing kpt #: 108 total cpu time spent up to now is 89.8 secs Computing kpt #: 109 total cpu time spent up to now is 90.5 secs Computing kpt #: 110 total cpu time spent up to now is 91.1 secs Computing kpt #: 111 total cpu time spent up to now is 91.7 secs Computing kpt #: 112 total cpu time spent up to now is 92.3 secs Computing kpt #: 113 total cpu time spent up to now is 92.9 secs Computing kpt #: 114 total cpu time spent up to now is 93.5 secs Computing kpt #: 115 total cpu time spent up to now is 94.2 secs Computing kpt #: 116 total cpu time spent up to now is 94.9 secs Computing kpt #: 117 total cpu time spent up to now is 95.7 secs Computing kpt #: 118 total cpu time spent up to now is 96.5 secs Computing kpt #: 119 total cpu time spent up to now is 97.3 secs Computing kpt #: 120 total cpu time spent up to now is 98.2 secs Computing kpt #: 121 total cpu time spent up to now is 99.1 secs Computing kpt #: 122 total cpu time spent up to now is 100.2 secs Computing kpt #: 123 total cpu time spent up to now is 101.4 secs Computing kpt #: 124 total cpu time spent up to now is 102.1 secs Computing kpt #: 125 total cpu time spent up to now is 102.8 secs Computing kpt #: 126 total cpu time spent up to now is 103.4 secs Computing kpt #: 127 total cpu time spent up to now is 104.0 secs Computing kpt #: 128 total cpu time spent up to now is 104.6 secs Computing kpt #: 129 total cpu time spent up to now is 105.2 secs Computing kpt #: 130 total cpu time spent up to now is 105.8 secs Computing kpt #: 131 total cpu time spent up to now is 106.3 secs Computing kpt #: 132 total cpu time spent up to now is 106.9 secs Computing kpt #: 133 total cpu time spent up to now is 107.5 secs Computing kpt #: 134 total cpu time spent up to now is 108.0 secs Computing kpt #: 135 total cpu time spent up to now is 108.6 secs Computing kpt #: 136 total cpu time spent up to now is 109.1 secs Computing kpt #: 137 total cpu time spent up to now is 109.6 secs Computing kpt #: 138 total cpu time spent up to now is 110.2 secs Computing kpt #: 139 total cpu time spent up to now is 110.7 secs Computing kpt #: 140 total cpu time spent up to now is 111.3 secs Computing kpt #: 141 total cpu time spent up to now is 111.8 secs Computing kpt #: 142 total cpu time spent up to now is 112.3 secs Computing kpt #: 143 total cpu time spent up to now is 112.9 secs Computing kpt #: 144 total cpu time spent up to now is 113.4 secs Computing kpt #: 145 total cpu time spent up to now is 113.9 secs Computing kpt #: 146 total cpu time spent up to now is 114.5 secs Computing kpt #: 147 total cpu time spent up to now is 115.0 secs Computing kpt #: 148 total cpu time spent up to now is 115.5 secs Computing kpt #: 149 total cpu time spent up to now is 116.0 secs Computing kpt #: 150 total cpu time spent up to now is 116.6 secs Computing kpt #: 151 total cpu time spent up to now is 117.1 secs Computing kpt #: 152 total cpu time spent up to now is 117.6 secs Computing kpt #: 153 total cpu time spent up to now is 118.2 secs Computing kpt #: 154 total cpu time spent up to now is 118.7 secs Computing kpt #: 155 total cpu time spent up to now is 119.3 secs Computing kpt #: 156 total cpu time spent up to now is 119.8 secs Computing kpt #: 157 total cpu time spent up to now is 120.4 secs Computing kpt #: 158 total cpu time spent up to now is 121.0 secs Computing kpt #: 159 total cpu time spent up to now is 121.5 secs Computing kpt #: 160 total cpu time spent up to now is 122.1 secs Computing kpt #: 161 total cpu time spent up to now is 122.7 secs Computing kpt #: 162 total cpu time spent up to now is 123.3 secs Computing kpt #: 163 total cpu time spent up to now is 123.8 secs Computing kpt #: 164 total cpu time spent up to now is 124.4 secs Computing kpt #: 165 total cpu time spent up to now is 125.0 secs Computing kpt #: 166 total cpu time spent up to now is 125.5 secs Computing kpt #: 167 total cpu time spent up to now is 126.1 secs Computing kpt #: 168 total cpu time spent up to now is 126.6 secs Computing kpt #: 169 total cpu time spent up to now is 127.2 secs Computing kpt #: 170 total cpu time spent up to now is 127.8 secs Computing kpt #: 171 total cpu time spent up to now is 128.3 secs Computing kpt #: 172 total cpu time spent up to now is 128.9 secs Computing kpt #: 173 total cpu time spent up to now is 129.5 secs Computing kpt #: 174 total cpu time spent up to now is 130.1 secs Computing kpt #: 175 total cpu time spent up to now is 130.6 secs Computing kpt #: 176 total cpu time spent up to now is 131.2 secs Computing kpt #: 177 total cpu time spent up to now is 131.8 secs Computing kpt #: 178 total cpu time spent up to now is 132.4 secs Computing kpt #: 179 total cpu time spent up to now is 132.9 secs Computing kpt #: 180 total cpu time spent up to now is 133.5 secs Computing kpt #: 181 total cpu time spent up to now is 134.1 secs Computing kpt #: 182 total cpu time spent up to now is 134.7 secs Computing kpt #: 183 total cpu time spent up to now is 135.2 secs Computing kpt #: 184 total cpu time spent up to now is 135.8 secs Computing kpt #: 185 total cpu time spent up to now is 136.4 secs Computing kpt #: 186 total cpu time spent up to now is 137.0 secs Computing kpt #: 187 total cpu time spent up to now is 137.5 secs Computing kpt #: 188 total cpu time spent up to now is 138.1 secs Computing kpt #: 189 total cpu time spent up to now is 138.7 secs Computing kpt #: 190 total cpu time spent up to now is 139.3 secs Computing kpt #: 191 total cpu time spent up to now is 139.9 secs Computing kpt #: 192 total cpu time spent up to now is 140.6 secs Computing kpt #: 193 total cpu time spent up to now is 141.2 secs Computing kpt #: 194 total cpu time spent up to now is 141.8 secs Computing kpt #: 195 total cpu time spent up to now is 142.4 secs Computing kpt #: 196 total cpu time spent up to now is 143.0 secs Computing kpt #: 197 total cpu time spent up to now is 143.6 secs Computing kpt #: 198 total cpu time spent up to now is 144.4 secs Computing kpt #: 199 total cpu time spent up to now is 145.2 secs Computing kpt #: 200 total cpu time spent up to now is 146.2 secs Computing kpt #: 201 total cpu time spent up to now is 147.1 secs Computing kpt #: 202 total cpu time spent up to now is 148.0 secs Computing kpt #: 203 total cpu time spent up to now is 148.5 secs Computing kpt #: 204 total cpu time spent up to now is 149.0 secs Computing kpt #: 205 total cpu time spent up to now is 149.6 secs Computing kpt #: 206 total cpu time spent up to now is 150.2 secs Computing kpt #: 207 total cpu time spent up to now is 150.7 secs Computing kpt #: 208 total cpu time spent up to now is 151.3 secs Computing kpt #: 209 total cpu time spent up to now is 151.8 secs Computing kpt #: 210 total cpu time spent up to now is 152.4 secs Computing kpt #: 211 total cpu time spent up to now is 153.1 secs Computing kpt #: 212 total cpu time spent up to now is 153.9 secs Computing kpt #: 213 total cpu time spent up to now is 154.8 secs Computing kpt #: 214 total cpu time spent up to now is 155.7 secs Computing kpt #: 215 total cpu time spent up to now is 156.6 secs Computing kpt #: 216 total cpu time spent up to now is 157.4 secs Computing kpt #: 217 total cpu time spent up to now is 158.2 secs Computing kpt #: 218 total cpu time spent up to now is 159.1 secs Computing kpt #: 219 total cpu time spent up to now is 159.9 secs Computing kpt #: 220 total cpu time spent up to now is 160.6 secs Computing kpt #: 221 total cpu time spent up to now is 161.3 secs Computing kpt #: 222 total cpu time spent up to now is 162.0 secs Computing kpt #: 223 total cpu time spent up to now is 162.6 secs Computing kpt #: 224 total cpu time spent up to now is 163.3 secs Computing kpt #: 225 total cpu time spent up to now is 163.9 secs Computing kpt #: 226 total cpu time spent up to now is 164.6 secs Computing kpt #: 227 total cpu time spent up to now is 165.3 secs Computing kpt #: 228 total cpu time spent up to now is 166.1 secs Computing kpt #: 229 total cpu time spent up to now is 166.8 secs Computing kpt #: 230 total cpu time spent up to now is 167.6 secs Computing kpt #: 231 total cpu time spent up to now is 168.5 secs Computing kpt #: 232 total cpu time spent up to now is 169.3 secs Computing kpt #: 233 total cpu time spent up to now is 170.2 secs Computing kpt #: 234 total cpu time spent up to now is 171.0 secs Computing kpt #: 235 total cpu time spent up to now is 171.9 secs Computing kpt #: 236 total cpu time spent up to now is 172.8 secs Computing kpt #: 237 total cpu time spent up to now is 173.7 secs Computing kpt #: 238 total cpu time spent up to now is 174.7 secs Computing kpt #: 239 total cpu time spent up to now is 175.3 secs Computing kpt #: 240 total cpu time spent up to now is 176.0 secs Computing kpt #: 241 total cpu time spent up to now is 176.6 secs Computing kpt #: 242 total cpu time spent up to now is 177.2 secs Computing kpt #: 243 total cpu time spent up to now is 177.8 secs Computing kpt #: 244 total cpu time spent up to now is 178.4 secs Computing kpt #: 245 total cpu time spent up to now is 179.0 secs Computing kpt #: 246 total cpu time spent up to now is 179.6 secs Computing kpt #: 247 total cpu time spent up to now is 180.2 secs Computing kpt #: 248 total cpu time spent up to now is 180.8 secs Computing kpt #: 249 total cpu time spent up to now is 181.6 secs Computing kpt #: 250 total cpu time spent up to now is 182.4 secs Computing kpt #: 251 total cpu time spent up to now is 183.2 secs Computing kpt #: 252 total cpu time spent up to now is 184.0 secs Computing kpt #: 253 total cpu time spent up to now is 184.8 secs Computing kpt #: 254 total cpu time spent up to now is 185.8 secs Computing kpt #: 255 total cpu time spent up to now is 186.6 secs Computing kpt #: 256 total cpu time spent up to now is 187.4 secs Computing kpt #: 257 total cpu time spent up to now is 188.1 secs Computing kpt #: 258 total cpu time spent up to now is 190.8 secs Computing kpt #: 259 total cpu time spent up to now is 191.6 secs Computing kpt #: 260 total cpu time spent up to now is 192.3 secs Computing kpt #: 261 total cpu time spent up to now is 193.0 secs Computing kpt #: 262 total cpu time spent up to now is 193.8 secs Computing kpt #: 263 total cpu time spent up to now is 194.5 secs Computing kpt #: 264 total cpu time spent up to now is 195.2 secs Computing kpt #: 265 total cpu time spent up to now is 196.0 secs Computing kpt #: 266 total cpu time spent up to now is 196.7 secs Computing kpt #: 267 total cpu time spent up to now is 197.4 secs Computing kpt #: 268 total cpu time spent up to now is 198.1 secs Computing kpt #: 269 total cpu time spent up to now is 198.6 secs Computing kpt #: 270 total cpu time spent up to now is 199.2 secs Computing kpt #: 271 total cpu time spent up to now is 199.8 secs Computing kpt #: 272 total cpu time spent up to now is 200.4 secs Computing kpt #: 273 total cpu time spent up to now is 200.9 secs Computing kpt #: 274 total cpu time spent up to now is 201.5 secs ethr = 5.00E-08, avg # of iterations = 23.9 total cpu time spent up to now is 201.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 18465 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7675 -15.7675 -11.4665 -11.4665 -9.7893 -9.7893 -5.2566 -5.2566 -5.1133 -5.1133 0.1391 0.1391 1.0065 1.0065 1.3871 1.3871 2.9483 2.9483 3.0569 3.0569 3.0624 3.0624 4.2873 4.2874 k = 0.0172 0.0100-0.0000 ( 18441 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7675 -15.7675 -11.4665 -11.4665 -9.7893 -9.7893 -5.2567 -5.2567 -5.1135 -5.1135 0.1398 0.1398 1.0067 1.0067 1.3868 1.3868 2.9485 2.9485 3.0537 3.0537 3.0631 3.0631 4.2859 4.2859 k = 0.0345 0.0199-0.0000 ( 18445 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7675 -15.7675 -11.4665 -11.4665 -9.7893 -9.7893 -5.2572 -5.2572 -5.1140 -5.1140 0.1419 0.1419 1.0072 1.0072 1.3861 1.3861 2.9492 2.9492 3.0397 3.0397 3.0699 3.0699 4.2820 4.2820 k = 0.0517 0.0299-0.0000 ( 18459 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7674 -15.7674 -11.4665 -11.4665 -9.7892 -9.7892 -5.2579 -5.2579 -5.1147 -5.1147 0.1453 0.1453 1.0080 1.0080 1.3850 1.3850 2.9503 2.9503 3.0168 3.0168 3.0820 3.0820 4.2764 4.2764 k = 0.0690 0.0398-0.0000 ( 18453 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7674 -15.7674 -11.4664 -11.4664 -9.7892 -9.7892 -5.2590 -5.2590 -5.1158 -5.1158 0.1501 0.1501 1.0092 1.0092 1.3835 1.3835 2.9514 2.9514 2.9873 2.9873 3.0989 3.0989 4.2697 4.2697 k = 0.0862 0.0498-0.0000 ( 18443 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7674 -15.7674 -11.4663 -11.4663 -9.7892 -9.7892 -5.2603 -5.2603 -5.1171 -5.1171 0.1561 0.1561 1.0106 1.0106 1.3818 1.3818 2.9466 2.9466 2.9590 2.9590 3.1205 3.1205 4.2624 4.2624 k = 0.1034 0.0597-0.0000 ( 18439 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7673 -15.7673 -11.4663 -11.4663 -9.7892 -9.7892 -5.2619 -5.2619 -5.1187 -5.1187 0.1632 0.1632 1.0122 1.0122 1.3799 1.3799 2.9116 2.9116 2.9577 2.9577 3.1465 3.1465 4.2545 4.2545 k = 0.1207 0.0697-0.0000 ( 18427 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7672 -15.7672 -11.4662 -11.4662 -9.7892 -9.7892 -5.2638 -5.2638 -5.1205 -5.1205 0.1714 0.1714 1.0140 1.0140 1.3780 1.3780 2.8714 2.8714 2.9601 2.9601 3.1767 3.1767 4.2460 4.2460 k = 0.1379 0.0796-0.0000 ( 18445 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7672 -15.7672 -11.4660 -11.4660 -9.7891 -9.7891 -5.2659 -5.2659 -5.1225 -5.1225 0.1804 0.1804 1.0159 1.0159 1.3761 1.3761 2.8304 2.8304 2.9629 2.9629 3.2110 3.2110 4.2369 4.2369 k = 0.1552 0.0896-0.0000 ( 18441 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7671 -15.7671 -11.4659 -11.4659 -9.7891 -9.7891 -5.2682 -5.2682 -5.1246 -5.1246 0.1902 0.1902 1.0178 1.0178 1.3743 1.3743 2.7900 2.7900 2.9660 2.9660 3.2490 3.2490 4.2273 4.2273 k = 0.1724 0.0995-0.0000 ( 18427 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7670 -15.7670 -11.4658 -11.4658 -9.7891 -9.7891 -5.2708 -5.2708 -5.1269 -5.1269 0.2006 0.2006 1.0196 1.0196 1.3727 1.3727 2.7511 2.7511 2.9692 2.9692 3.2905 3.2905 4.2172 4.2172 k = 0.1897 0.1095-0.0000 ( 18433 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7670 -15.7670 -11.4656 -11.4656 -9.7890 -9.7890 -5.2735 -5.2735 -5.1293 -5.1293 0.2115 0.2115 1.0213 1.0213 1.3712 1.3712 2.7146 2.7146 2.9725 2.9725 3.3352 3.3352 4.2066 4.2066 k = 0.2069 0.1195-0.0000 ( 18429 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7669 -15.7669 -11.4655 -11.4655 -9.7890 -9.7890 -5.2763 -5.2763 -5.1318 -5.1318 0.2227 0.2227 1.0229 1.0229 1.3699 1.3699 2.6811 2.6811 2.9757 2.9757 3.3829 3.3829 4.1958 4.1958 k = 0.2241 0.1294-0.0000 ( 18437 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7668 -15.7668 -11.4654 -11.4654 -9.7889 -9.7889 -5.2793 -5.2793 -5.1343 -5.1343 0.2341 0.2341 1.0243 1.0243 1.3687 1.3687 2.6514 2.6514 2.9787 2.9787 3.4330 3.4330 4.1847 4.1847 k = 0.2414 0.1394-0.0000 ( 18437 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7667 -15.7667 -11.4652 -11.4652 -9.7889 -9.7889 -5.2823 -5.2823 -5.1368 -5.1368 0.2454 0.2454 1.0255 1.0255 1.3675 1.3675 2.6258 2.6258 2.9814 2.9814 3.4854 3.4854 4.1735 4.1735 k = 0.2586 0.1493-0.0000 ( 18435 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7666 -15.7666 -11.4650 -11.4650 -9.7888 -9.7888 -5.2854 -5.2854 -5.1392 -5.1392 0.2567 0.2567 1.0265 1.0265 1.3661 1.3661 2.6048 2.6048 2.9837 2.9837 3.5396 3.5396 4.1623 4.1623 k = 0.2759 0.1593-0.0000 ( 18425 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7665 -15.7665 -11.4649 -11.4649 -9.7888 -9.7888 -5.2885 -5.2885 -5.1417 -5.1417 0.2677 0.2677 1.0272 1.0272 1.3644 1.3644 2.5885 2.5885 2.9855 2.9855 3.5952 3.5952 4.1511 4.1511 k = 0.2931 0.1692-0.0000 ( 18431 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7664 -15.7664 -11.4647 -11.4647 -9.7888 -9.7888 -5.2916 -5.2916 -5.1440 -5.1440 0.2783 0.2783 1.0279 1.0279 1.3623 1.3623 2.5772 2.5772 2.9867 2.9867 3.6517 3.6517 4.1401 4.1401 k = 0.3103 0.1792-0.0000 ( 18443 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7663 -15.7663 -11.4646 -11.4646 -9.7887 -9.7887 -5.2946 -5.2946 -5.1462 -5.1462 0.2885 0.2885 1.0284 1.0284 1.3597 1.3597 2.5707 2.5707 2.9872 2.9872 3.7086 3.7086 4.1294 4.1294 k = 0.3276 0.1891-0.0000 ( 18425 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.7663 -15.7663 -11.4645 -11.4645 -9.7887 -9.7887 -5.2974 -5.2974 -5.1483 -5.1483 0.2981 0.2981 1.0289 1.0289 1.3565 1.3565 2.5689 2.5689 2.9869 2.9869 3.7654 3.7654 4.1191 4.1191 k = 0.3448 0.1991-0.0000 ( 18421 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.7662 -15.7662 -11.4643 -11.4643 -9.7886 -9.7886 -5.3002 -5.3002 -5.1503 -5.1503 0.3070 0.3070 1.0293 1.0293 1.3529 1.3529 2.5714 2.5714 2.9857 2.9857 3.8214 3.8214 4.1092 4.1092 k = 0.3621 0.2090-0.0000 ( 18412 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.7661 -15.7661 -11.4642 -11.4642 -9.7886 -9.7886 -5.3027 -5.3027 -5.1521 -5.1521 0.3152 0.3152 1.0296 1.0296 1.3488 1.3488 2.5778 2.5778 2.9836 2.9836 3.8759 3.8759 4.0999 4.0999 k = 0.3793 0.2190-0.0000 ( 18408 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.7660 -15.7660 -11.4641 -11.4641 -9.7886 -9.7886 -5.3051 -5.3051 -5.1537 -5.1537 0.3226 0.3226 1.0300 1.0300 1.3444 1.3444 2.5873 2.5873 2.9805 2.9805 3.9282 3.9282 4.0913 4.0913 k = 0.3966 0.2289-0.0000 ( 18398 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.7660 -15.7660 -11.4640 -11.4640 -9.7886 -9.7886 -5.3072 -5.3072 -5.1551 -5.1551 0.3291 0.3291 1.0304 1.0304 1.3400 1.3400 2.5992 2.5992 2.9767 2.9767 3.9774 3.9774 4.0837 4.0837 k = 0.4138 0.2389-0.0000 ( 18382 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.7659 -15.7659 -11.4639 -11.4639 -9.7885 -9.7885 -5.3090 -5.3090 -5.1564 -5.1564 0.3346 0.3346 1.0309 1.0309 1.3356 1.3356 2.6123 2.6123 2.9721 2.9721 4.0221 4.0221 4.0777 4.0777 k = 0.4310 0.2489-0.0000 ( 18386 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.7659 -15.7659 -11.4638 -11.4638 -9.7885 -9.7885 -5.3106 -5.3106 -5.1574 -5.1574 0.3393 0.3393 1.0313 1.0313 1.3317 1.3317 2.6256 2.6256 2.9672 2.9672 4.0564 4.0564 4.0786 4.0786 k = 0.4483 0.2588-0.0000 ( 18396 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.7659 -15.7659 -11.4638 -11.4638 -9.7885 -9.7885 -5.3118 -5.3118 -5.1582 -5.1582 0.3429 0.3429 1.0316 1.0316 1.3284 1.3284 2.6378 2.6378 2.9624 2.9624 4.0614 4.0614 4.1049 4.1049 k = 0.4655 0.2688-0.0000 ( 18400 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7658 -15.7658 -11.4637 -11.4637 -9.7885 -9.7885 -5.3126 -5.3126 -5.1588 -5.1588 0.3455 0.3455 1.0319 1.0319 1.3258 1.3258 2.6478 2.6478 2.9584 2.9584 4.0590 4.0590 4.1343 4.1343 k = 0.4828 0.2787-0.0000 ( 18400 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7658 -15.7658 -11.4637 -11.4637 -9.7885 -9.7885 -5.3132 -5.3132 -5.1591 -5.1591 0.3471 0.3471 1.0321 1.0321 1.3242 1.3242 2.6543 2.6543 2.9556 2.9556 4.0572 4.0572 4.1592 4.1592 k = 0.5000 0.2887-0.0000 ( 18410 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7658 -15.7658 -11.4637 -11.4637 -9.7885 -9.7885 -5.3134 -5.3134 -5.1592 -5.1592 0.3476 0.3476 1.0321 1.0321 1.3237 1.3237 2.6565 2.6565 2.9546 2.9546 4.0565 4.0565 4.1771 4.1771 k = 0.5000 0.2887-0.0000 ( 18410 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7658 -15.7658 -11.4637 -11.4637 -9.7885 -9.7885 -5.3134 -5.3134 -5.1592 -5.1592 0.3476 0.3476 1.0321 1.0321 1.3237 1.3237 2.6565 2.6565 2.9546 2.9546 4.0565 4.0565 4.1771 4.1771 k = 0.4902 0.3057-0.0000 ( 18416 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7658 -15.7658 -11.4637 -11.4637 -9.7885 -9.7885 -5.3134 -5.3134 -5.1593 -5.1593 0.3482 0.3482 1.0244 1.0244 1.3337 1.3337 2.6559 2.6559 2.9534 2.9534 4.0561 4.0561 4.1694 4.1694 k = 0.4804 0.3226-0.0000 ( 18396 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7658 -15.7658 -11.4637 -11.4637 -9.7885 -9.7885 -5.3133 -5.3133 -5.1596 -5.1596 0.3501 0.3501 1.0037 1.0037 1.3611 1.3611 2.6541 2.6541 2.9495 2.9495 4.0545 4.0545 4.1382 4.1382 k = 0.4706 0.3396-0.0000 ( 18400 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7658 -15.7658 -11.4637 -11.4637 -9.7885 -9.7885 -5.3133 -5.3133 -5.1602 -5.1602 0.3531 0.3531 0.9753 0.9753 1.4009 1.4009 2.6511 2.6511 2.9430 2.9430 4.0468 4.0468 4.0981 4.0981 k = 0.4608 0.3566-0.0000 ( 18432 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7658 -15.7658 -11.4637 -11.4637 -9.7885 -9.7885 -5.3133 -5.3133 -5.1608 -5.1608 0.3573 0.3573 0.9430 0.9430 1.4488 1.4488 2.6467 2.6467 2.9337 2.9337 4.0138 4.0138 4.0749 4.0749 k = 0.4510 0.3736-0.0000 ( 18416 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7658 -15.7658 -11.4636 -11.4636 -9.7885 -9.7885 -5.3133 -5.3133 -5.1617 -5.1617 0.3627 0.3627 0.9094 0.9094 1.5024 1.5024 2.6411 2.6411 2.9214 2.9214 3.9586 3.9586 4.0703 4.0703 k = 0.4412 0.3906-0.0000 ( 18414 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7658 -15.7658 -11.4636 -11.4636 -9.7884 -9.7884 -5.3132 -5.3132 -5.1627 -5.1627 0.3692 0.3692 0.8757 0.8757 1.5602 1.5602 2.6340 2.6340 2.9060 2.9060 3.8991 3.8991 4.0700 4.0700 k = 0.4314 0.4075-0.0000 ( 18414 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7657 -15.7657 -11.4636 -11.4636 -9.7884 -9.7884 -5.3132 -5.3132 -5.1638 -5.1638 0.3768 0.3768 0.8428 0.8428 1.6213 1.6213 2.6253 2.6253 2.8872 2.8872 3.8405 3.8405 4.0710 4.0710 k = 0.4216 0.4245-0.0000 ( 18414 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7657 -15.7657 -11.4636 -11.4636 -9.7884 -9.7884 -5.3132 -5.3132 -5.1649 -5.1649 0.3853 0.3853 0.8111 0.8111 1.6850 1.6850 2.6147 2.6147 2.8652 2.8652 3.7854 3.7854 4.0726 4.0726 k = 0.4118 0.4415-0.0000 ( 18406 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7657 -15.7657 -11.4635 -11.4635 -9.7884 -9.7884 -5.3133 -5.3133 -5.1661 -5.1661 0.3949 0.3949 0.7809 0.7809 1.7507 1.7507 2.6019 2.6019 2.8403 2.8403 3.7350 3.7350 4.0745 4.0745 k = 0.4020 0.4585-0.0000 ( 18404 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7657 -15.7657 -11.4635 -11.4635 -9.7884 -9.7884 -5.3133 -5.3133 -5.1672 -5.1672 0.4051 0.4051 0.7524 0.7524 1.8178 1.8178 2.5864 2.5864 2.8131 2.8131 3.6904 3.6904 4.0767 4.0767 k = 0.3922 0.4755-0.0000 ( 18398 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7657 -15.7657 -11.4635 -11.4635 -9.7884 -9.7884 -5.3134 -5.3134 -5.1683 -5.1683 0.4160 0.4160 0.7259 0.7259 1.8857 1.8857 2.5673 2.5673 2.7848 2.7848 3.6520 3.6520 4.0791 4.0791 k = 0.3824 0.4924-0.0000 ( 18385 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7657 -15.7657 -11.4634 -11.4634 -9.7884 -9.7884 -5.3135 -5.3135 -5.1693 -5.1693 0.4272 0.4272 0.7017 0.7017 1.9534 1.9534 2.5441 2.5441 2.7572 2.7572 3.6200 3.6200 4.0815 4.0815 k = 0.3725 0.5094-0.0000 ( 18371 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7656 -15.7656 -11.4634 -11.4634 -9.7884 -9.7884 -5.3136 -5.3136 -5.1702 -5.1702 0.4383 0.4383 0.6801 0.6801 2.0199 2.0199 2.5163 2.5163 2.7319 2.7319 3.5944 3.5944 4.0839 4.0839 k = 0.3627 0.5264-0.0000 ( 18359 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7656 -15.7656 -11.4634 -11.4634 -9.7884 -9.7884 -5.3137 -5.3137 -5.1709 -5.1709 0.4486 0.4486 0.6618 0.6618 2.0829 2.0829 2.4847 2.4847 2.7105 2.7105 3.5749 3.5749 4.0861 4.0861 k = 0.3529 0.5434-0.0000 ( 18353 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7656 -15.7656 -11.4634 -11.4634 -9.7884 -9.7884 -5.3138 -5.3138 -5.1715 -5.1715 0.4573 0.4573 0.6475 0.6475 2.1390 2.1390 2.4520 2.4520 2.6941 2.6941 3.5613 3.5613 4.0879 4.0879 k = 0.3431 0.5604-0.0000 ( 18345 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7656 -15.7656 -11.4634 -11.4634 -9.7884 -9.7884 -5.3138 -5.3138 -5.1718 -5.1718 0.4632 0.4632 0.6383 0.6383 2.1809 2.1809 2.4248 2.4248 2.6835 2.6835 3.5534 3.5534 4.0891 4.0891 k = 0.3333 0.5774-0.0000 ( 18339 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7656 -15.7656 -11.4634 -11.4634 -9.7884 -9.7884 -5.3139 -5.3139 -5.1719 -5.1719 0.4654 0.4654 0.6351 0.6351 2.1972 2.1972 2.4138 2.4138 2.6797 2.6797 3.5507 3.5507 4.0895 4.0895 k = 0.3333 0.5774-0.0000 ( 18339 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7656 -15.7656 -11.4634 -11.4634 -9.7884 -9.7884 -5.3139 -5.3139 -5.1719 -5.1719 0.4654 0.4654 0.6351 0.6351 2.1972 2.1972 2.4138 2.4138 2.6797 2.6797 3.5507 3.5507 4.0895 4.0895 k = 0.3235 0.5604-0.0000 ( 18335 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7656 -15.7656 -11.4634 -11.4634 -9.7884 -9.7884 -5.3138 -5.3138 -5.1718 -5.1718 0.4632 0.4632 0.6382 0.6382 2.1819 2.1819 2.4232 2.4232 2.6841 2.6841 3.5533 3.5533 4.0892 4.0892 k = 0.3137 0.5434-0.0000 ( 18341 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7656 -15.7656 -11.4634 -11.4634 -9.7884 -9.7884 -5.3137 -5.3137 -5.1715 -5.1715 0.4573 0.4573 0.6472 0.6472 2.1449 2.1449 2.4420 2.4420 2.6979 2.6979 3.5609 3.5609 4.0885 4.0885 k = 0.3039 0.5264-0.0000 ( 18353 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7656 -15.7656 -11.4634 -11.4634 -9.7884 -9.7884 -5.3135 -5.3135 -5.1709 -5.1709 0.4484 0.4484 0.6609 0.6609 2.0973 2.0973 2.4587 2.4587 2.7211 2.7211 3.5732 3.5732 4.0879 4.0879 k = 0.2941 0.5094-0.0000 ( 18369 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7657 -15.7657 -11.4634 -11.4634 -9.7884 -9.7884 -5.3131 -5.3131 -5.1701 -5.1701 0.4378 0.4378 0.6780 0.6780 2.0449 2.0449 2.4696 2.4696 2.7513 2.7513 3.5900 3.5900 4.0876 4.0876 k = 0.2843 0.4924-0.0000 ( 18373 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7657 -15.7657 -11.4635 -11.4635 -9.7884 -9.7884 -5.3125 -5.3125 -5.1691 -5.1691 0.4260 0.4260 0.6977 0.6977 1.9906 1.9906 2.4754 2.4754 2.7848 2.7848 3.6106 3.6106 4.0879 4.0879 k = 0.2745 0.4755-0.0000 ( 18367 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7657 -15.7657 -11.4635 -11.4635 -9.7884 -9.7884 -5.3118 -5.3118 -5.1678 -5.1678 0.4138 0.4138 0.7192 0.7192 1.9359 1.9359 2.4779 2.4779 2.8183 2.8183 3.6339 3.6339 4.0888 4.0888 k = 0.2647 0.4585-0.0000 ( 18361 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.7657 -15.7657 -11.4636 -11.4636 -9.7884 -9.7884 -5.3109 -5.3109 -5.1664 -5.1664 0.4013 0.4013 0.7420 0.7420 1.8818 1.8818 2.4787 2.4787 2.8496 2.8496 3.6583 3.6583 4.0905 4.0906 k = 0.2549 0.4415-0.0000 ( 18391 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.7658 -15.7658 -11.4637 -11.4637 -9.7885 -9.7885 -5.3098 -5.3098 -5.1648 -5.1648 0.3889 0.3889 0.7657 0.7657 1.8288 1.8288 2.4790 2.4790 2.8773 2.8773 3.6819 3.6819 4.0931 4.0931 k = 0.2451 0.4245-0.0000 ( 18387 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.7658 -15.7658 -11.4638 -11.4638 -9.7885 -9.7885 -5.3084 -5.3084 -5.1630 -5.1630 0.3764 0.3764 0.7899 0.7899 1.7775 1.7775 2.4797 2.4797 2.9010 2.9010 3.7023 3.7023 4.0966 4.0966 k = 0.2353 0.4075-0.0000 ( 18393 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.7659 -15.7659 -11.4639 -11.4639 -9.7885 -9.7885 -5.3068 -5.3068 -5.1611 -5.1611 0.3641 0.3641 0.8142 0.8142 1.7281 1.7281 2.4813 2.4813 2.9206 2.9206 3.7171 3.7171 4.1009 4.1009 k = 0.2255 0.3906-0.0000 ( 18389 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.7660 -15.7660 -11.4640 -11.4640 -9.7885 -9.7885 -5.3050 -5.3050 -5.1590 -5.1590 0.3519 0.3519 0.8385 0.8385 1.6812 1.6812 2.4843 2.4843 2.9364 2.9364 3.7243 3.7243 4.1060 4.1060 k = 0.2157 0.3736-0.0000 ( 18397 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.7660 -15.7660 -11.4641 -11.4641 -9.7886 -9.7886 -5.3030 -5.3030 -5.1568 -5.1568 0.3398 0.3398 0.8623 0.8623 1.6369 1.6369 2.4891 2.4891 2.9489 2.9489 3.7228 3.7228 4.1118 4.1118 k = 0.2059 0.3566-0.0000 ( 18395 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.7661 -15.7661 -11.4642 -11.4642 -9.7886 -9.7886 -5.3008 -5.3008 -5.1545 -5.1545 0.3278 0.3278 0.8854 0.8854 1.5956 1.5956 2.4960 2.4960 2.9585 2.9585 3.7121 3.7121 4.1184 4.1184 k = 0.1961 0.3396-0.0000 ( 18401 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.7662 -15.7662 -11.4643 -11.4643 -9.7886 -9.7886 -5.2983 -5.2983 -5.1521 -5.1521 0.3159 0.3159 0.9074 0.9074 1.5575 1.5575 2.5052 2.5052 2.9655 2.9655 3.6928 3.6928 4.1256 4.1256 k = 0.1863 0.3226-0.0000 ( 18401 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.7663 -15.7663 -11.4645 -11.4645 -9.7887 -9.7887 -5.2958 -5.2958 -5.1497 -5.1497 0.3039 0.3039 0.9279 0.9279 1.5228 1.5228 2.5171 2.5171 2.9705 2.9705 3.6657 3.6657 4.1335 4.1335 k = 0.1765 0.3057-0.0000 ( 18417 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.7664 -15.7664 -11.4646 -11.4646 -9.7887 -9.7887 -5.2930 -5.2930 -5.1471 -5.1471 0.2920 0.2920 0.9468 0.9468 1.4918 1.4918 2.5317 2.5317 2.9737 2.9737 3.6323 3.6323 4.1419 4.1419 k = 0.1667 0.2887-0.0000 ( 18429 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7664 -15.7664 -11.4648 -11.4648 -9.7888 -9.7888 -5.2902 -5.2902 -5.1445 -5.1445 0.2801 0.2801 0.9636 0.9636 1.4646 1.4646 2.5493 2.5493 2.9755 2.9755 3.5938 3.5938 4.1508 4.1508 k = 0.1569 0.2717-0.0000 ( 18433 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7665 -15.7665 -11.4649 -11.4649 -9.7888 -9.7888 -5.2873 -5.2873 -5.1419 -5.1419 0.2681 0.2681 0.9782 0.9782 1.4415 1.4415 2.5699 2.5699 2.9761 2.9761 3.5515 3.5515 4.1602 4.1602 k = 0.1471 0.2547-0.0000 ( 18439 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7666 -15.7666 -11.4651 -11.4651 -9.7889 -9.7889 -5.2844 -5.2844 -5.1393 -5.1393 0.2562 0.2562 0.9902 0.9902 1.4223 1.4223 2.5937 2.5937 2.9758 2.9758 3.5069 3.5069 4.1699 4.1699 k = 0.1373 0.2377-0.0000 ( 18435 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7667 -15.7667 -11.4652 -11.4652 -9.7889 -9.7889 -5.2814 -5.2814 -5.1367 -5.1367 0.2444 0.2444 0.9997 0.9997 1.4070 1.4070 2.6206 2.6206 2.9747 2.9747 3.4610 3.4610 4.1798 4.1798 k = 0.1275 0.2208-0.0000 ( 18423 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7668 -15.7668 -11.4654 -11.4654 -9.7889 -9.7889 -5.2785 -5.2785 -5.1341 -5.1341 0.2327 0.2327 1.0067 1.0067 1.3955 1.3955 2.6505 2.6505 2.9730 2.9730 3.4148 3.4148 4.1899 4.1899 k = 0.1176 0.2038-0.0000 ( 18417 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7669 -15.7669 -11.4655 -11.4655 -9.7890 -9.7890 -5.2757 -5.2757 -5.1315 -5.1315 0.2212 0.2212 1.0115 1.0115 1.3873 1.3873 2.6833 2.6833 2.9709 2.9709 3.3692 3.3692 4.2000 4.2000 k = 0.1078 0.1868-0.0000 ( 18425 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7670 -15.7670 -11.4657 -11.4657 -9.7890 -9.7890 -5.2729 -5.2729 -5.1290 -5.1290 0.2100 0.2100 1.0142 1.0142 1.3819 1.3819 2.7186 2.7186 2.9685 2.9685 3.3250 3.3250 4.2100 4.2100 k = 0.0980 0.1698-0.0000 ( 18413 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7670 -15.7670 -11.4658 -11.4658 -9.7891 -9.7891 -5.2703 -5.2703 -5.1266 -5.1266 0.1992 0.1992 1.0154 1.0154 1.3790 1.3790 2.7562 2.7562 2.9660 2.9660 3.2828 3.2828 4.2198 4.2198 k = 0.0882 0.1528-0.0000 ( 18419 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7671 -15.7671 -11.4659 -11.4659 -9.7891 -9.7891 -5.2679 -5.2679 -5.1244 -5.1244 0.1889 0.1889 1.0154 1.0154 1.3778 1.3778 2.7956 2.7956 2.9633 2.9633 3.2432 3.2432 4.2293 4.2293 k = 0.0784 0.1358-0.0000 ( 18427 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7672 -15.7672 -11.4661 -11.4661 -9.7891 -9.7891 -5.2656 -5.2656 -5.1222 -5.1222 0.1793 0.1793 1.0146 1.0146 1.3779 1.3779 2.8359 2.8359 2.9608 2.9608 3.2066 3.2066 4.2385 4.2385 k = 0.0686 0.1189-0.0000 ( 18425 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7673 -15.7673 -11.4662 -11.4662 -9.7892 -9.7892 -5.2636 -5.2636 -5.1203 -5.1203 0.1705 0.1705 1.0134 1.0134 1.3789 1.3789 2.8765 2.8765 2.9583 2.9583 3.1734 3.1734 4.2472 4.2472 k = 0.0588 0.1019-0.0000 ( 18433 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7673 -15.7673 -11.4663 -11.4663 -9.7892 -9.7892 -5.2618 -5.2618 -5.1185 -5.1185 0.1625 0.1625 1.0119 1.0119 1.3804 1.3804 2.9163 2.9163 2.9561 2.9561 3.1441 3.1441 4.2553 4.2553 k = 0.0490 0.0849-0.0000 ( 18433 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7674 -15.7674 -11.4663 -11.4663 -9.7892 -9.7892 -5.2602 -5.2602 -5.1170 -5.1170 0.1556 0.1556 1.0104 1.0104 1.3820 1.3820 2.9507 2.9507 2.9573 2.9573 3.1188 3.1188 4.2630 4.2630 k = 0.0392 0.0679-0.0000 ( 18449 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7674 -15.7674 -11.4664 -11.4664 -9.7892 -9.7892 -5.2589 -5.2589 -5.1157 -5.1157 0.1498 0.1498 1.0091 1.0091 1.3836 1.3836 2.9516 2.9516 2.9889 2.9889 3.0978 3.0978 4.2702 4.2702 k = 0.0294 0.0509-0.0000 ( 18447 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7674 -15.7674 -11.4665 -11.4665 -9.7892 -9.7892 -5.2579 -5.2579 -5.1147 -5.1147 0.1452 0.1452 1.0080 1.0080 1.3851 1.3851 2.9502 2.9502 3.0180 3.0180 3.0813 3.0813 4.2766 4.2766 k = 0.0196 0.0340-0.0000 ( 18451 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7675 -15.7675 -11.4665 -11.4665 -9.7893 -9.7893 -5.2572 -5.2572 -5.1139 -5.1139 0.1418 0.1418 1.0072 1.0072 1.3861 1.3861 2.9492 2.9492 3.0403 3.0403 3.0696 3.0696 4.2821 4.2822 k = 0.0098 0.0170-0.0000 ( 18443 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7675 -15.7675 -11.4665 -11.4665 -9.7893 -9.7893 -5.2567 -5.2567 -5.1135 -5.1135 0.1398 0.1398 1.0067 1.0067 1.3868 1.3868 2.9485 2.9485 3.0538 3.0538 3.0631 3.0631 4.2859 4.2860 k = 0.0000 0.0000 0.0000 ( 18465 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7675 -15.7675 -11.4665 -11.4665 -9.7893 -9.7893 -5.2566 -5.2566 -5.1133 -5.1133 0.1391 0.1391 1.0065 1.0065 1.3871 1.3871 2.9483 2.9483 3.0569 3.0569 3.0624 3.0624 4.2873 4.2873 k = 0.0000 0.0000 0.0000 ( 18465 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7675 -15.7675 -11.4665 -11.4665 -9.7893 -9.7893 -5.2566 -5.2566 -5.1133 -5.1133 0.1391 0.1391 1.0065 1.0065 1.3871 1.3871 2.9483 2.9483 3.0569 3.0569 3.0624 3.0624 4.2873 4.2873 k = 0.0000 0.0000 0.0200 ( 18453 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7666 -15.7666 -11.4738 -11.4738 -9.7819 -9.7819 -5.2551 -5.2551 -5.1120 -5.1120 0.1402 0.1402 0.9967 0.9967 1.3767 1.3767 2.9460 2.9460 3.0588 3.0588 3.0642 3.0642 4.2970 4.2970 k = 0.0000 0.0000 0.0400 ( 18447 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7640 -15.7640 -11.4951 -11.4951 -9.7601 -9.7601 -5.2507 -5.2507 -5.1078 -5.1078 0.1434 0.1434 0.9678 0.9678 1.3459 1.3459 2.9392 2.9392 3.0642 3.0642 3.0695 3.0695 4.3256 4.3256 k = 0.0000 0.0000 0.0600 ( 18429 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7597 -15.7597 -11.5293 -11.5293 -9.7250 -9.7250 -5.2434 -5.2434 -5.1009 -5.1009 0.1488 0.1488 0.9210 0.9210 1.2963 1.2963 2.9278 2.9278 3.0731 3.0731 3.0781 3.0781 4.3721 4.3721 k = 0.0000 0.0000 0.0800 ( 18429 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7536 -15.7536 -11.5749 -11.5749 -9.6782 -9.6782 -5.2332 -5.2332 -5.0913 -5.0913 0.1564 0.1564 0.8579 0.8579 1.2298 1.2298 2.9121 2.9121 3.0852 3.0852 3.0900 3.0900 4.4345 4.4345 k = 0.0000 0.0000 0.1000 ( 18405 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7459 -15.7459 -11.6301 -11.6301 -9.6216 -9.6216 -5.2201 -5.2201 -5.0789 -5.0789 0.1661 0.1661 0.7806 0.7806 1.1488 1.1488 2.8920 2.8920 3.1004 3.1004 3.1050 3.1050 4.4472 4.4472 k = 0.0000 0.0000 0.1200 ( 18393 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7365 -15.7365 -11.6932 -11.6932 -9.5569 -9.5569 -5.2041 -5.2041 -5.0638 -5.0638 0.1778 0.1778 0.6911 0.6911 1.0558 1.0558 2.8677 2.8677 3.1183 3.1183 3.1228 3.1228 4.4552 4.4552 k = 0.0000 0.0000 0.1400 ( 18399 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7254 -15.7254 -11.7624 -11.7624 -9.4858 -9.4858 -5.1853 -5.1853 -5.0460 -5.0460 0.1916 0.1916 0.5916 0.5916 0.9529 0.9529 2.8395 2.8395 3.1390 3.1390 3.1434 3.1434 4.4644 4.4644 k = 0.0000 0.0000 0.1600 ( 18387 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7126 -15.7126 -11.8366 -11.8366 -9.4098 -9.4098 -5.1636 -5.1636 -5.0257 -5.0257 0.2072 0.2072 0.4841 0.4841 0.8422 0.8422 2.8075 2.8075 3.1623 3.1623 3.1667 3.1667 4.4745 4.4745 k = 0.0000 0.0000 0.1800 ( 18387 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.6982 -15.6982 -11.9144 -11.9144 -9.3299 -9.3299 -5.1391 -5.1391 -5.0027 -5.0027 0.2241 0.2241 0.3708 0.3708 0.7255 0.7255 2.7721 2.7721 3.1883 3.1883 3.1926 3.1926 4.4853 4.4853 k = 0.0000 0.0000 0.2000 ( 18387 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.6823 -15.6823 -11.9949 -11.9949 -9.2474 -9.2474 -5.1120 -5.1120 -4.9771 -4.9771 0.2284 0.2284 0.2670 0.2670 0.6042 0.6042 2.7334 2.7334 3.2169 3.2169 3.2213 3.2213 4.4962 4.4962 k = 0.0000 0.0000 0.2200 ( 18387 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.6648 -15.6648 -12.0773 -12.0773 -9.1631 -9.1631 -5.0821 -5.0821 -4.9491 -4.9491 0.1225 0.1225 0.2713 0.2713 0.4795 0.4795 2.6919 2.6919 3.2482 3.2482 3.2526 3.2526 4.5063 4.5063 k = 0.0000 0.0000 0.2400 ( 18387 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.6458 -15.6458 -12.1609 -12.1609 -9.0777 -9.0777 -5.0495 -5.0495 -4.9187 -4.9187 -0.0026 -0.0026 0.2939 0.2939 0.3526 0.3526 2.6478 2.6478 3.2821 3.2821 3.2865 3.2865 4.5143 4.5143 k = 0.0000 0.0000 0.2600 ( 18393 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.6253 -15.6253 -12.2452 -12.2452 -8.9919 -8.9919 -5.0144 -5.0144 -4.8859 -4.8859 -0.1304 -0.1304 0.2243 0.2243 0.3192 0.3192 2.6016 2.6016 3.3187 3.3187 3.3232 3.3232 4.5177 4.5178 k = 0.0000 0.0000 0.2800 ( 18387 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.6035 -15.6035 -12.3297 -12.3297 -8.9063 -8.9063 -4.9768 -4.9768 -4.8509 -4.8509 -0.2596 -0.2596 0.0954 0.0954 0.3464 0.3464 2.5534 2.5534 3.3580 3.3580 3.3625 3.3625 4.5127 4.5127 k = 0.0000 0.0000 0.3000 ( 18369 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.5803 -15.5803 -12.4139 -12.4139 -8.8214 -8.8214 -4.9368 -4.9368 -4.8137 -4.8137 -0.3894 -0.3894 -0.0335 -0.0335 0.3753 0.3753 2.5038 2.5038 3.4000 3.4000 3.4045 3.4045 4.4935 4.4935 k = 0.0000 0.0000 0.3200 ( 18393 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.5559 -15.5559 -12.4975 -12.4975 -8.7376 -8.7376 -4.8945 -4.8945 -4.7746 -4.7746 -0.5190 -0.5190 -0.1617 -0.1617 0.4058 0.4058 2.4532 2.4532 3.4446 3.4446 3.4492 3.4492 4.4549 4.4549 k = 0.0000 0.0000 0.3400 ( 18381 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.5304 -15.5304 -12.5801 -12.5801 -8.6554 -8.6554 -4.8499 -4.8499 -4.7335 -4.7335 -0.6480 -0.6480 -0.2887 -0.2887 0.4378 0.4378 2.4018 2.4018 3.4920 3.4920 3.4966 3.4966 4.3966 4.3966 k = 0.0000 0.0000 0.3600 ( 18369 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.5039 -15.5039 -12.6615 -12.6615 -8.5751 -8.5751 -4.8034 -4.8034 -4.6908 -4.6908 -0.7758 -0.7758 -0.4140 -0.4140 0.4710 0.4710 2.3500 2.3500 3.5421 3.5421 3.5468 3.5468 4.3237 4.3237 k = 0.0000 0.0000 0.3800 ( 18358 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.4764 -15.4764 -12.7413 -12.7413 -8.4972 -8.4972 -4.7550 -4.7550 -4.6465 -4.6465 -0.9019 -0.9019 -0.5371 -0.5371 0.5054 0.5054 2.2984 2.2984 3.5949 3.5949 3.5996 3.5996 4.2424 4.2424 k = 0.0000 0.0000 0.4000 ( 18394 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.4482 -15.4482 -12.8192 -12.8192 -8.4219 -8.4219 -4.7048 -4.7048 -4.6009 -4.6009 -1.0260 -1.0260 -0.6576 -0.6576 0.5407 0.5407 2.2472 2.2472 3.6504 3.6504 3.6550 3.6550 4.1575 4.1575 k = 0.0000 0.0000 0.4200 ( 18388 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.4195 -15.4195 -12.8950 -12.8950 -8.3498 -8.3498 -4.6533 -4.6533 -4.5543 -4.5543 -1.1475 -1.1475 -0.7751 -0.7751 0.5767 0.5767 2.1967 2.1967 3.7086 3.7086 3.7132 3.7132 4.0717 4.0717 k = 0.0000 0.0000 0.4400 ( 18418 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.3903 -15.3903 -12.9683 -12.9683 -8.2809 -8.2809 -4.6005 -4.6005 -4.5070 -4.5070 -1.2660 -1.2660 -0.8889 -0.8889 0.6132 0.6132 2.1475 2.1475 3.7694 3.7694 3.7740 3.7740 3.9871 3.9871 k = 0.0000 0.0000 0.4600 ( 18430 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.3610 -15.3610 -13.0388 -13.0388 -8.2157 -8.2157 -4.5470 -4.5470 -4.4593 -4.4593 -1.3810 -1.3810 -0.9987 -0.9987 0.6499 0.6499 2.0998 2.0998 3.8328 3.8328 3.8374 3.8374 3.9048 3.9048 k = 0.0000 0.0000 0.4800 ( 18412 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.3317 -15.3317 -13.1062 -13.1062 -8.1545 -8.1545 -4.4929 -4.4929 -4.4117 -4.4117 -1.4919 -1.4919 -1.1039 -1.1039 0.6865 0.6865 2.0539 2.0539 3.8257 3.8257 3.8989 3.8989 3.9035 3.9035 k = 0.0000 0.0000 0.5000 ( 18418 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.3029 -15.3029 -13.1701 -13.1701 -8.0976 -8.0976 -4.4390 -4.4390 -4.3645 -4.3645 -1.5982 -1.5982 -1.2039 -1.2039 0.7226 0.7226 2.0103 2.0103 3.7507 3.7507 3.9675 3.9675 3.9722 3.9722 k = 0.0000 0.0000 0.5200 ( 18436 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.2748 -15.2748 -13.2300 -13.2300 -8.0452 -8.0452 -4.3856 -4.3856 -4.3184 -4.3184 -1.6992 -1.6992 -1.2981 -1.2981 0.7578 0.7578 1.9693 1.9693 3.6803 3.6803 4.0387 4.0387 4.0433 4.0433 k = 0.0000 0.0000 0.5400 ( 18424 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.2478 -15.2478 -13.2856 -13.2856 -7.9975 -7.9975 -4.3335 -4.3335 -4.2740 -4.2740 -1.7940 -1.7940 -1.3858 -1.3858 0.7917 0.7917 1.9311 1.9311 3.6152 3.6152 4.1124 4.1124 4.1170 4.1170 k = 0.0000 0.0000 0.5600 ( 18418 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.2224 -15.2224 -13.3365 -13.3365 -7.9549 -7.9549 -4.2836 -4.2836 -4.2319 -4.2319 -1.8819 -1.8819 -1.4661 -1.4661 0.8238 0.8238 1.8961 1.8961 3.5559 3.5559 4.1886 4.1886 4.1931 4.1931 k = 0.0000 0.0000 0.5800 ( 18400 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1989 -15.1989 -13.3820 -13.3820 -7.9174 -7.9174 -4.2367 -4.2367 -4.1929 -4.1929 -1.9618 -1.9618 -1.5383 -1.5383 0.8534 0.8534 1.8647 1.8647 3.5031 3.5031 4.2671 4.2671 4.2716 4.2716 k = 0.0000 0.0000 0.6000 ( 18418 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1779 -15.1779 -13.4217 -13.4217 -7.8854 -7.8854 -4.1939 -4.1939 -4.1580 -4.1580 -2.0326 -2.0326 -1.6015 -1.6015 0.8800 0.8800 1.8373 1.8373 3.4572 3.4572 4.3479 4.3479 4.3524 4.3524 k = 0.0000 0.0000 0.6200 ( 18394 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1599 -15.1599 -13.4551 -13.4551 -7.8590 -7.8590 -4.1565 -4.1565 -4.1278 -4.1278 -2.0930 -2.0930 -1.6549 -1.6549 0.9030 0.9030 1.8141 1.8141 3.4188 3.4188 4.4308 4.4308 4.4354 4.4354 k = 0.0000 0.0000 0.6400 ( 18412 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1453 -15.1453 -13.4816 -13.4816 -7.8383 -7.8383 -4.1256 -4.1256 -4.1033 -4.1033 -2.1417 -2.1417 -1.6974 -1.6974 0.9217 0.9217 1.7956 1.7956 3.3885 3.3885 4.5156 4.5156 4.5204 4.5204 k = 0.0000 0.0000 0.6600 ( 18394 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1345 -15.1345 -13.5010 -13.5010 -7.8234 -7.8234 -4.1025 -4.1025 -4.0851 -4.0851 -2.1776 -2.1776 -1.7285 -1.7285 0.9355 0.9355 1.7821 1.7821 3.3664 3.3664 4.6019 4.6019 4.6069 4.6069 k = 0.0000 0.0000 0.6800 ( 18418 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1279 -15.1279 -13.5127 -13.5127 -7.8145 -7.8145 -4.0882 -4.0882 -4.0740 -4.0740 -2.1996 -2.1996 -1.7474 -1.7474 0.9440 0.9440 1.7738 1.7738 3.3531 3.3531 4.6873 4.6873 4.6935 4.6935 k = 0.0000 0.0000 0.7000 ( 18400 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1257 -15.1257 -13.5167 -13.5167 -7.8115 -7.8115 -4.0833 -4.0833 -4.0702 -4.0702 -2.2070 -2.2070 -1.7537 -1.7537 0.9469 0.9469 1.7711 1.7711 3.3486 3.3486 4.7462 4.7462 4.7567 4.7567 k = 0.0000 0.0000 0.7000 ( 18400 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1257 -15.1257 -13.5167 -13.5167 -7.8115 -7.8115 -4.0833 -4.0833 -4.0702 -4.0702 -2.2070 -2.2070 -1.7537 -1.7537 0.9469 0.9469 1.7711 1.7711 3.3486 3.3486 4.7462 4.7462 4.7567 4.7567 k = 0.0172 0.0100 0.7000 ( 18396 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1257 -15.1257 -13.5167 -13.5167 -7.8115 -7.8115 -4.0834 -4.0834 -4.0703 -4.0703 -2.2075 -2.2075 -1.7543 -1.7543 0.9488 0.9488 1.7726 1.7726 3.3487 3.3487 4.7384 4.7384 4.7539 4.7539 k = 0.0345 0.0199 0.7000 ( 18378 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1257 -15.1257 -13.5166 -13.5166 -7.8115 -7.8115 -4.0837 -4.0837 -4.0706 -4.0706 -2.2088 -2.2088 -1.7559 -1.7559 0.9546 0.9546 1.7771 1.7771 3.3487 3.3487 4.7090 4.7090 4.7539 4.7539 k = 0.0517 0.0299 0.7000 ( 18376 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1257 -15.1257 -13.5166 -13.5166 -7.8115 -7.8115 -4.0841 -4.0841 -4.0710 -4.0710 -2.2110 -2.2110 -1.7586 -1.7586 0.9642 0.9642 1.7846 1.7846 3.3489 3.3489 4.6646 4.6646 4.7557 4.7557 k = 0.0690 0.0398 0.7000 ( 18382 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1256 -15.1256 -13.5165 -13.5165 -7.8114 -7.8114 -4.0847 -4.0847 -4.0715 -4.0715 -2.2140 -2.2140 -1.7623 -1.7623 0.9774 0.9774 1.7951 1.7951 3.3490 3.3490 4.6111 4.6111 4.7271 4.7271 k = 0.0862 0.0498 0.7000 ( 18388 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1256 -15.1256 -13.5164 -13.5164 -7.8114 -7.8114 -4.0855 -4.0855 -4.0722 -4.0722 -2.2179 -2.2179 -1.7669 -1.7669 0.9941 0.9941 1.8085 1.8085 3.3492 3.3492 4.5522 4.5522 4.6766 4.6766 k = 0.1034 0.0597 0.7000 ( 18376 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1256 -15.1256 -13.5163 -13.5163 -7.8113 -7.8113 -4.0865 -4.0865 -4.0730 -4.0730 -2.2225 -2.2225 -1.7723 -1.7723 1.0142 1.0142 1.8248 1.8248 3.3493 3.3493 4.4905 4.4905 4.6204 4.6204 k = 0.1207 0.0697 0.7000 ( 18406 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1256 -15.1256 -13.5162 -13.5162 -7.8113 -7.8113 -4.0877 -4.0877 -4.0739 -4.0739 -2.2278 -2.2278 -1.7785 -1.7785 1.0373 1.0373 1.8441 1.8441 3.3494 3.3494 4.4277 4.4277 4.5605 4.5605 k = 0.1379 0.0796 0.7000 ( 18402 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1255 -15.1255 -13.5161 -13.5161 -7.8112 -7.8112 -4.0891 -4.0891 -4.0748 -4.0748 -2.2339 -2.2339 -1.7852 -1.7852 1.0632 1.0632 1.8661 1.8661 3.3494 3.3494 4.3647 4.3647 4.4984 4.4984 k = 0.1552 0.0896 0.7000 ( 18406 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1255 -15.1255 -13.5160 -13.5160 -7.8112 -7.8112 -4.0907 -4.0907 -4.0757 -4.0757 -2.2405 -2.2405 -1.7925 -1.7925 1.0917 1.0917 1.8909 1.8909 3.3491 3.3491 4.3023 4.3023 4.4352 4.4352 k = 0.1724 0.0995 0.7000 ( 18422 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1255 -15.1255 -13.5158 -13.5158 -7.8111 -7.8111 -4.0925 -4.0925 -4.0766 -4.0766 -2.2476 -2.2476 -1.8001 -1.8001 1.1224 1.1224 1.9183 1.9183 3.3486 3.3486 4.2409 4.2409 4.3719 4.3719 k = 0.1897 0.1095 0.7000 ( 18426 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1254 -15.1254 -13.5157 -13.5157 -7.8110 -7.8110 -4.0945 -4.0945 -4.0776 -4.0776 -2.2552 -2.2552 -1.8079 -1.8079 1.1549 1.1549 1.9484 1.9484 3.3476 3.3476 4.1808 4.1808 4.3094 4.3094 k = 0.2069 0.1195 0.7000 ( 18414 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1254 -15.1254 -13.5155 -13.5155 -7.8110 -7.8110 -4.0965 -4.0965 -4.0785 -4.0785 -2.2631 -2.2631 -1.8159 -1.8159 1.1889 1.1889 1.9811 1.9811 3.3460 3.3460 4.1220 4.1220 4.2483 4.2483 k = 0.2241 0.1294 0.7000 ( 18414 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1253 -15.1253 -13.5153 -13.5153 -7.8109 -7.8109 -4.0987 -4.0987 -4.0794 -4.0794 -2.2713 -2.2713 -1.8239 -1.8239 1.2241 1.2241 2.0161 2.0161 3.3435 3.3435 4.0646 4.0646 4.1893 4.1893 k = 0.2414 0.1394 0.7000 ( 18410 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1253 -15.1253 -13.5152 -13.5152 -7.8108 -7.8108 -4.1009 -4.1009 -4.0803 -4.0803 -2.2797 -2.2797 -1.8318 -1.8318 1.2600 1.2600 2.0536 2.0536 3.3399 3.3399 4.0086 4.0086 4.1332 4.1332 k = 0.2586 0.1493 0.7000 ( 18404 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1253 -15.1253 -13.5150 -13.5150 -7.8107 -7.8107 -4.1032 -4.1032 -4.0812 -4.0812 -2.2881 -2.2881 -1.8395 -1.8395 1.2962 1.2962 2.0932 2.0932 3.3347 3.3347 3.9541 3.9541 4.0805 4.0805 k = 0.2759 0.1593 0.7000 ( 18404 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1252 -15.1252 -13.5148 -13.5148 -7.8107 -7.8107 -4.1055 -4.1055 -4.0820 -4.0820 -2.2965 -2.2965 -1.8470 -1.8470 1.3323 1.3323 2.1351 2.1351 3.3274 3.3274 3.9014 3.9014 4.0315 4.0315 k = 0.2931 0.1692 0.7000 ( 18416 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1252 -15.1252 -13.5147 -13.5147 -7.8106 -7.8106 -4.1078 -4.1078 -4.0828 -4.0828 -2.3047 -2.3047 -1.8542 -1.8542 1.3678 1.3678 2.1789 2.1789 3.3173 3.3173 3.8510 3.8510 3.9867 3.9867 k = 0.3103 0.1792 0.7000 ( 18408 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1251 -15.1251 -13.5145 -13.5145 -7.8105 -7.8105 -4.1100 -4.1100 -4.0835 -4.0835 -2.3128 -2.3128 -1.8610 -1.8610 1.4025 1.4025 2.2246 2.2246 3.3038 3.3038 3.8037 3.8037 3.9461 3.9461 k = 0.3276 0.1891 0.7000 ( 18404 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1251 -15.1251 -13.5143 -13.5143 -7.8104 -7.8104 -4.1121 -4.1121 -4.0842 -4.0842 -2.3204 -2.3204 -1.8674 -1.8674 1.4358 1.4358 2.2721 2.2721 3.2860 3.2860 3.7604 3.7604 3.9096 3.9096 k = 0.3448 0.1991 0.7000 ( 18402 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1251 -15.1251 -13.5142 -13.5142 -7.8104 -7.8104 -4.1142 -4.1142 -4.0849 -4.0849 -2.3277 -2.3277 -1.8733 -1.8733 1.4674 1.4674 2.3212 2.3212 3.2630 3.2630 3.7219 3.7219 3.8773 3.8773 k = 0.3621 0.2090 0.7000 ( 18406 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1250 -15.1250 -13.5141 -13.5141 -7.8103 -7.8103 -4.1160 -4.1160 -4.0855 -4.0855 -2.3344 -2.3344 -1.8786 -1.8786 1.4968 1.4968 2.3717 2.3717 3.2346 3.2346 3.6888 3.6888 3.8490 3.8490 k = 0.3793 0.2190 0.7000 ( 18410 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1250 -15.1250 -13.5139 -13.5139 -7.8102 -7.8102 -4.1178 -4.1178 -4.0860 -4.0860 -2.3405 -2.3405 -1.8834 -1.8834 1.5238 1.5238 2.4233 2.4233 3.2005 3.2005 3.6615 3.6615 3.8245 3.8245 k = 0.3966 0.2289 0.7000 ( 18402 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1250 -15.1250 -13.5138 -13.5138 -7.8102 -7.8102 -4.1193 -4.1193 -4.0865 -4.0865 -2.3460 -2.3460 -1.8876 -1.8876 1.5479 1.5479 2.4757 2.4757 3.1614 3.1614 3.6397 3.6397 3.8039 3.8039 k = 0.4138 0.2389 0.7000 ( 18402 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1249 -15.1249 -13.5137 -13.5137 -7.8101 -7.8101 -4.1206 -4.1206 -4.0869 -4.0869 -2.3507 -2.3507 -1.8912 -1.8912 1.5688 1.5688 2.5286 2.5286 3.1182 3.1182 3.6228 3.6228 3.7868 3.7868 k = 0.4310 0.2489 0.7000 ( 18414 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1249 -15.1249 -13.5136 -13.5136 -7.8101 -7.8101 -4.1217 -4.1217 -4.0873 -4.0873 -2.3547 -2.3547 -1.8942 -1.8942 1.5864 1.5864 2.5813 2.5813 3.0723 3.0723 3.6100 3.6100 3.7732 3.7732 k = 0.4483 0.2588 0.7000 ( 18426 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1249 -15.1249 -13.5136 -13.5136 -7.8101 -7.8101 -4.1226 -4.1226 -4.0875 -4.0875 -2.3578 -2.3578 -1.8965 -1.8965 1.6003 1.6003 2.6327 2.6327 3.0255 3.0255 3.6009 3.6009 3.7629 3.7629 k = 0.4655 0.2688 0.7000 ( 18424 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1249 -15.1249 -13.5135 -13.5135 -7.8101 -7.8101 -4.1233 -4.1233 -4.0877 -4.0877 -2.3600 -2.3600 -1.8982 -1.8982 1.6103 1.6103 2.6802 2.6802 2.9807 2.9807 3.5947 3.5947 3.7556 3.7556 k = 0.4828 0.2787 0.7000 ( 18428 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1249 -15.1249 -13.5135 -13.5135 -7.8100 -7.8100 -4.1236 -4.1236 -4.0878 -4.0878 -2.3614 -2.3614 -1.8992 -1.8992 1.6164 1.6164 2.7182 2.7182 2.9443 2.9443 3.5911 3.5911 3.7513 3.7513 k = 0.5000 0.2887 0.7000 ( 18412 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1249 -15.1249 -13.5135 -13.5135 -7.8100 -7.8100 -4.1238 -4.1238 -4.0879 -4.0879 -2.3619 -2.3619 -1.8995 -1.8995 1.6184 1.6184 2.7341 2.7341 2.9289 2.9289 3.5899 3.5899 3.7499 3.7499 k = 0.5000 0.2887 0.7000 ( 18412 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1249 -15.1249 -13.5135 -13.5135 -7.8100 -7.8100 -4.1238 -4.1238 -4.0879 -4.0879 -2.3619 -2.3619 -1.8995 -1.8995 1.6184 1.6184 2.7341 2.7341 2.9289 2.9289 3.5899 3.5899 3.7499 3.7499 k = 0.4902 0.3057 0.7000 ( 18432 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1249 -15.1249 -13.5135 -13.5135 -7.8100 -7.8100 -4.1237 -4.1237 -4.0880 -4.0880 -2.3618 -2.3618 -1.8999 -1.8999 1.6195 1.6195 2.7347 2.7347 2.9297 2.9297 3.5905 3.5905 3.7497 3.7497 k = 0.4804 0.3226 0.7000 ( 18428 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1249 -15.1249 -13.5135 -13.5135 -7.8100 -7.8100 -4.1236 -4.1236 -4.0883 -4.0883 -2.3618 -2.3618 -1.9010 -1.9010 1.6228 1.6228 2.7366 2.7366 2.9322 2.9322 3.5925 3.5925 3.7491 3.7491 k = 0.4706 0.3396 0.7000 ( 18428 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1249 -15.1249 -13.5135 -13.5135 -7.8100 -7.8100 -4.1234 -4.1234 -4.0888 -4.0888 -2.3617 -2.3617 -1.9028 -1.9028 1.6282 1.6282 2.7399 2.7399 2.9362 2.9362 3.5957 3.5957 3.7481 3.7481 k = 0.4608 0.3566 0.7000 ( 18430 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1249 -15.1249 -13.5135 -13.5135 -7.8100 -7.8100 -4.1230 -4.1230 -4.0895 -4.0895 -2.3616 -2.3616 -1.9051 -1.9051 1.6356 1.6356 2.7444 2.7444 2.9415 2.9415 3.6000 3.6000 3.7468 3.7468 k = 0.4510 0.3736 0.7000 ( 18406 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1249 -15.1249 -13.5134 -13.5134 -7.8100 -7.8100 -4.1226 -4.1226 -4.0903 -4.0903 -2.3615 -2.3615 -1.9080 -1.9080 1.6446 1.6446 2.7502 2.7502 2.9480 2.9480 3.6055 3.6055 3.7453 3.7453 k = 0.4412 0.3906 0.7000 ( 18412 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1249 -15.1249 -13.5134 -13.5134 -7.8100 -7.8100 -4.1222 -4.1222 -4.0914 -4.0914 -2.3613 -2.3613 -1.9114 -1.9114 1.6551 1.6551 2.7574 2.7574 2.9554 2.9554 3.6120 3.6120 3.7436 3.7436 k = 0.4314 0.4075 0.7000 ( 18424 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.1249 -15.1249 -13.5134 -13.5134 -7.8100 -7.8100 -4.1216 -4.1216 -4.0925 -4.0925 -2.3612 -2.3612 -1.9150 -1.9150 1.6667 1.6667 2.7659 2.7659 2.9632 2.9632 3.6193 3.6193 3.7418 3.7418 k = 0.4216 0.4245 0.7000 ( 18428 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.1248 -15.1248 -13.5133 -13.5133 -7.8100 -7.8100 -4.1210 -4.1210 -4.0938 -4.0938 -2.3612 -2.3612 -1.9189 -1.9189 1.6792 1.6792 2.7759 2.7759 2.9709 2.9709 3.6273 3.6273 3.7400 3.7400 k = 0.4118 0.4415 0.7000 ( 18408 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.1248 -15.1248 -13.5133 -13.5133 -7.8100 -7.8100 -4.1203 -4.1203 -4.0951 -4.0951 -2.3612 -2.3612 -1.9228 -1.9228 1.6920 1.6920 2.7872 2.7872 2.9782 2.9782 3.6357 3.6357 3.7383 3.7383 k = 0.4020 0.4585 0.7000 ( 18416 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.1248 -15.1248 -13.5133 -13.5133 -7.8099 -7.8099 -4.1196 -4.1196 -4.0965 -4.0965 -2.3612 -2.3612 -1.9266 -1.9266 1.7047 1.7047 2.8001 2.8001 2.9842 2.9842 3.6443 3.6443 3.7367 3.7367 k = 0.3922 0.4755 0.7000 ( 18414 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.1248 -15.1248 -13.5132 -13.5132 -7.8099 -7.8099 -4.1189 -4.1189 -4.0979 -4.0979 -2.3613 -2.3613 -1.9303 -1.9303 1.7171 1.7171 2.8144 2.8144 2.9884 2.9884 3.6527 3.6527 3.7352 3.7352 k = 0.3824 0.4924 0.7000 ( 18422 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.1248 -15.1248 -13.5132 -13.5132 -7.8099 -7.8099 -4.1182 -4.1182 -4.0992 -4.0992 -2.3615 -2.3615 -1.9336 -1.9336 1.7285 1.7285 2.8302 2.8302 2.9899 2.9899 3.6606 3.6606 3.7338 3.7338 k = 0.3725 0.5094 0.7000 ( 18434 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.1248 -15.1248 -13.5132 -13.5132 -7.8099 -7.8099 -4.1175 -4.1175 -4.1004 -4.1004 -2.3617 -2.3617 -1.9364 -1.9364 1.7387 1.7387 2.8476 2.8476 2.9880 2.9880 3.6677 3.6677 3.7326 3.7326 k = 0.3627 0.5264 0.7000 ( 18442 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.1248 -15.1248 -13.5131 -13.5131 -7.8099 -7.8099 -4.1169 -4.1169 -4.1015 -4.1015 -2.3619 -2.3619 -1.9388 -1.9388 1.7472 1.7472 2.8666 2.8666 2.9819 2.9819 3.6735 3.6735 3.7314 3.7314 k = 0.3529 0.5434 0.7000 ( 18454 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.1248 -15.1248 -13.5131 -13.5131 -7.8099 -7.8099 -4.1164 -4.1164 -4.1023 -4.1023 -2.3621 -2.3621 -1.9405 -1.9405 1.7536 1.7536 2.8870 2.8870 2.9712 2.9712 3.6776 3.6776 3.7304 3.7304 k = 0.3431 0.5604 0.7000 ( 18462 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.1248 -15.1248 -13.5131 -13.5131 -7.8099 -7.8099 -4.1161 -4.1161 -4.1029 -4.1029 -2.3623 -2.3623 -1.9416 -1.9416 1.7576 1.7576 2.9088 2.9088 2.9554 2.9554 3.6799 3.6799 3.7297 3.7297 k = 0.3333 0.5774 0.7000 ( 18462 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.1248 -15.1248 -13.5131 -13.5131 -7.8099 -7.8099 -4.1160 -4.1160 -4.1031 -4.1031 -2.3624 -2.3624 -1.9419 -1.9419 1.7590 1.7590 2.9275 2.9275 2.9387 2.9387 3.6805 3.6805 3.7295 3.7295 k = 0.3333 0.5774 0.7000 ( 18462 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.1248 -15.1248 -13.5131 -13.5131 -7.8099 -7.8099 -4.1160 -4.1160 -4.1031 -4.1031 -2.3624 -2.3624 -1.9419 -1.9419 1.7590 1.7590 2.9275 2.9275 2.9387 2.9387 3.6805 3.6805 3.7295 3.7295 k = 0.3235 0.5604 0.7000 ( 18462 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.1248 -15.1248 -13.5131 -13.5131 -7.8099 -7.8099 -4.1161 -4.1161 -4.1029 -4.1029 -2.3623 -2.3623 -1.9416 -1.9416 1.7576 1.7576 2.9055 2.9055 2.9587 2.9587 3.6801 3.6801 3.7297 3.7297 k = 0.3137 0.5434 0.7000 ( 18450 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.1248 -15.1248 -13.5131 -13.5131 -7.8099 -7.8099 -4.1163 -4.1163 -4.1024 -4.1024 -2.3620 -2.3620 -1.9405 -1.9405 1.7531 1.7531 2.8736 2.8736 2.9847 2.9847 3.6796 3.6796 3.7301 3.7301 k = 0.3039 0.5264 0.7000 ( 18434 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.1248 -15.1248 -13.5132 -13.5132 -7.8099 -7.8099 -4.1166 -4.1166 -4.1017 -4.1017 -2.3614 -2.3614 -1.9386 -1.9386 1.7455 1.7455 2.8369 2.8369 3.0121 3.0121 3.6797 3.6797 3.7306 3.7306 k = 0.2941 0.5094 0.7000 ( 18436 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.1248 -15.1248 -13.5132 -13.5132 -7.8099 -7.8099 -4.1169 -4.1169 -4.1007 -4.1007 -2.3604 -2.3604 -1.9361 -1.9361 1.7347 1.7347 2.7961 2.7961 3.0405 3.0405 3.6812 3.6812 3.7314 3.7314 k = 0.2843 0.4924 0.7000 ( 18440 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.1248 -15.1248 -13.5132 -13.5132 -7.8099 -7.8099 -4.1170 -4.1170 -4.0997 -4.0997 -2.3591 -2.3591 -1.9329 -1.9329 1.7208 1.7208 2.7520 2.7520 3.0695 3.0695 3.6845 3.6845 3.7328 3.7328 k = 0.2745 0.4755 0.7000 ( 18436 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.1248 -15.1248 -13.5133 -13.5133 -7.8100 -7.8100 -4.1171 -4.1171 -4.0985 -4.0985 -2.3573 -2.3573 -1.9290 -1.9290 1.7038 1.7038 2.7052 2.7052 3.0990 3.0990 3.6900 3.6900 3.7351 3.7351 k = 0.2647 0.4585 0.7000 ( 18428 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.1249 -15.1249 -13.5134 -13.5134 -7.8100 -7.8100 -4.1170 -4.1170 -4.0973 -4.0973 -2.3550 -2.3550 -1.9246 -1.9246 1.6839 1.6839 2.6565 2.6565 3.1284 3.1284 3.6978 3.6978 3.7389 3.7389 k = 0.2549 0.4415 0.7000 ( 18420 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1249 -15.1249 -13.5135 -13.5135 -7.8100 -7.8100 -4.1167 -4.1167 -4.0960 -4.0960 -2.3521 -2.3521 -1.9196 -1.9196 1.6611 1.6611 2.6065 2.6065 3.1574 3.1574 3.7081 3.7081 3.7448 3.7448 k = 0.2451 0.4245 0.7000 ( 18400 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1249 -15.1249 -13.5136 -13.5136 -7.8101 -7.8101 -4.1162 -4.1162 -4.0947 -4.0947 -2.3486 -2.3486 -1.9141 -1.9141 1.6357 1.6357 2.5557 2.5557 3.1854 3.1854 3.7210 3.7210 3.7535 3.7535 k = 0.2353 0.4075 0.7000 ( 18396 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1249 -15.1249 -13.5137 -13.5137 -7.8101 -7.8101 -4.1155 -4.1155 -4.0934 -4.0934 -2.3446 -2.3446 -1.9081 -1.9081 1.6079 1.6079 2.5046 2.5046 3.2119 3.2119 3.7368 3.7368 3.7654 3.7654 k = 0.2255 0.3906 0.7000 ( 18404 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1250 -15.1250 -13.5138 -13.5138 -7.8102 -7.8102 -4.1147 -4.1147 -4.0920 -4.0920 -2.3399 -2.3399 -1.9017 -1.9017 1.5779 1.5779 2.4537 2.4537 3.2364 3.2364 3.7556 3.7556 3.7810 3.7810 k = 0.2157 0.3736 0.7000 ( 18404 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1250 -15.1250 -13.5139 -13.5139 -7.8102 -7.8102 -4.1136 -4.1136 -4.0907 -4.0907 -2.3347 -2.3347 -1.8949 -1.8949 1.5460 1.5460 2.4031 2.4031 3.2585 3.2585 3.7779 3.7779 3.8004 3.8004 k = 0.2059 0.3566 0.7000 ( 18396 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1250 -15.1250 -13.5141 -13.5141 -7.8103 -7.8103 -4.1123 -4.1123 -4.0894 -4.0894 -2.3289 -2.3289 -1.8878 -1.8878 1.5124 1.5124 2.3534 2.3534 3.2778 3.2778 3.8042 3.8042 3.8235 3.8235 k = 0.1961 0.3396 0.7000 ( 18396 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1251 -15.1251 -13.5142 -13.5142 -7.8104 -7.8104 -4.1109 -4.1109 -4.0881 -4.0881 -2.3226 -2.3226 -1.8803 -1.8803 1.4774 1.4774 2.3047 2.3047 3.2942 3.2942 3.8344 3.8344 3.8506 3.8506 k = 0.1863 0.3226 0.7000 ( 18400 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1251 -15.1251 -13.5144 -13.5144 -7.8104 -7.8104 -4.1093 -4.1093 -4.0869 -4.0869 -2.3158 -2.3158 -1.8727 -1.8727 1.4414 1.4414 2.2573 2.2573 3.3078 3.3078 3.8683 3.8683 3.8820 3.8820 k = 0.1765 0.3057 0.7000 ( 18392 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1251 -15.1251 -13.5145 -13.5145 -7.8105 -7.8105 -4.1075 -4.1075 -4.0856 -4.0856 -2.3086 -2.3086 -1.8648 -1.8648 1.4045 1.4045 2.2113 2.2113 3.3187 3.3187 3.9046 3.9046 3.9186 3.9186 k = 0.1667 0.2887 0.7000 ( 18404 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1252 -15.1252 -13.5147 -13.5147 -7.8106 -7.8106 -4.1057 -4.1057 -4.0844 -4.0844 -2.3010 -2.3010 -1.8567 -1.8567 1.3672 1.3672 2.1670 2.1670 3.3273 3.3273 3.9426 3.9426 3.9608 3.9608 k = 0.1569 0.2717 0.7000 ( 18392 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1252 -15.1252 -13.5149 -13.5149 -7.8107 -7.8107 -4.1038 -4.1038 -4.0832 -4.0832 -2.2932 -2.2932 -1.8484 -1.8484 1.3296 1.3296 2.1244 2.1244 3.3339 3.3339 3.9825 3.9825 4.0079 4.0079 k = 0.1471 0.2547 0.7000 ( 18388 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1253 -15.1253 -13.5150 -13.5150 -7.8107 -7.8107 -4.1018 -4.1018 -4.0820 -4.0820 -2.2852 -2.2852 -1.8401 -1.8401 1.2922 1.2922 2.0839 2.0839 3.3389 3.3389 4.0249 4.0249 4.0588 4.0588 k = 0.1373 0.2377 0.7000 ( 18404 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1253 -15.1253 -13.5152 -13.5152 -7.8108 -7.8108 -4.0998 -4.0998 -4.0809 -4.0809 -2.2772 -2.2772 -1.8318 -1.8318 1.2553 1.2553 2.0453 2.0453 3.3425 3.3425 4.0700 4.0700 4.1130 4.1130 k = 0.1275 0.2208 0.7000 ( 18404 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1254 -15.1254 -13.5154 -13.5154 -7.8109 -7.8109 -4.0978 -4.0978 -4.0798 -4.0798 -2.2692 -2.2692 -1.8234 -1.8234 1.2191 1.2191 2.0090 2.0090 3.3451 3.3451 4.1176 4.1176 4.1698 4.1698 k = 0.1176 0.2038 0.7000 ( 18416 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1254 -15.1254 -13.5155 -13.5155 -7.8110 -7.8110 -4.0958 -4.0958 -4.0787 -4.0787 -2.2613 -2.2613 -1.8152 -1.8152 1.1839 1.1839 1.9749 1.9749 3.3469 3.3469 4.1678 4.1678 4.2287 4.2287 k = 0.1078 0.1868 0.7000 ( 18408 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1254 -15.1254 -13.5157 -13.5157 -7.8111 -7.8111 -4.0939 -4.0939 -4.0777 -4.0777 -2.2537 -2.2537 -1.8071 -1.8071 1.1501 1.1501 1.9432 1.9432 3.3481 3.3481 4.2203 4.2203 4.2894 4.2894 k = 0.0980 0.1698 0.7000 ( 18408 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1255 -15.1255 -13.5158 -13.5158 -7.8111 -7.8111 -4.0921 -4.0921 -4.0767 -4.0767 -2.2464 -2.2464 -1.7992 -1.7992 1.1181 1.1181 1.9140 1.9140 3.3489 3.3489 4.2750 4.2750 4.3512 4.3512 k = 0.0882 0.1528 0.7000 ( 18416 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1255 -15.1255 -13.5160 -13.5160 -7.8112 -7.8112 -4.0904 -4.0904 -4.0757 -4.0757 -2.2395 -2.2395 -1.7916 -1.7916 1.0879 1.0879 1.8873 1.8873 3.3493 3.3493 4.3316 4.3316 4.4136 4.4136 k = 0.0784 0.1358 0.7000 ( 18406 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1255 -15.1255 -13.5161 -13.5161 -7.8112 -7.8112 -4.0889 -4.0889 -4.0747 -4.0747 -2.2331 -2.2331 -1.7845 -1.7845 1.0601 1.0601 1.8633 1.8633 3.3494 3.3494 4.3895 4.3895 4.4758 4.4758 k = 0.0686 0.1189 0.7000 ( 18398 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1256 -15.1256 -13.5162 -13.5162 -7.8113 -7.8113 -4.0876 -4.0876 -4.0738 -4.0738 -2.2272 -2.2272 -1.7778 -1.7778 1.0348 1.0348 1.8419 1.8419 3.3494 3.3494 4.4484 4.4484 4.5370 4.5370 k = 0.0588 0.1019 0.7000 ( 18404 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1256 -15.1256 -13.5163 -13.5163 -7.8114 -7.8114 -4.0864 -4.0864 -4.0729 -4.0729 -2.2220 -2.2220 -1.7718 -1.7718 1.0122 1.0122 1.8232 1.8232 3.3493 3.3493 4.5073 4.5073 4.5959 4.5959 k = 0.0490 0.0849 0.7000 ( 18390 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1256 -15.1256 -13.5164 -13.5164 -7.8114 -7.8114 -4.0855 -4.0855 -4.0722 -4.0722 -2.2176 -2.2176 -1.7665 -1.7665 0.9927 0.9927 1.8074 1.8074 3.3492 3.3492 4.5651 4.5651 4.6509 4.6509 k = 0.0392 0.0679 0.7000 ( 18382 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1256 -15.1256 -13.5165 -13.5165 -7.8114 -7.8114 -4.0847 -4.0847 -4.0715 -4.0715 -2.2138 -2.2138 -1.7620 -1.7620 0.9765 0.9765 1.7944 1.7944 3.3490 3.3490 4.6201 4.6201 4.6991 4.6991 k = 0.0294 0.0509 0.7000 ( 18378 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1257 -15.1257 -13.5166 -13.5166 -7.8115 -7.8115 -4.0841 -4.0841 -4.0710 -4.0710 -2.2109 -2.2109 -1.7585 -1.7585 0.9636 0.9636 1.7842 1.7842 3.3489 3.3489 4.6699 4.6699 4.7349 4.7349 k = 0.0196 0.0340 0.7000 ( 18380 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1257 -15.1257 -13.5166 -13.5166 -7.8115 -7.8115 -4.0836 -4.0836 -4.0705 -4.0705 -2.2088 -2.2088 -1.7558 -1.7558 0.9544 0.9544 1.7769 1.7769 3.3487 3.3487 4.7112 4.7112 4.7505 4.7505 k = 0.0098 0.0170 0.7000 ( 18404 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1257 -15.1257 -13.5167 -13.5167 -7.8115 -7.8115 -4.0834 -4.0834 -4.0703 -4.0703 -2.2075 -2.2075 -1.7543 -1.7543 0.9488 0.9488 1.7725 1.7725 3.3487 3.3487 4.7387 4.7387 4.7538 4.7538 k = 0.0000 0.0000 0.7000 ( 18400 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1257 -15.1257 -13.5167 -13.5167 -7.8115 -7.8115 -4.0833 -4.0833 -4.0702 -4.0702 -2.2070 -2.2070 -1.7537 -1.7537 0.9469 0.9469 1.7711 1.7711 3.3486 3.3486 4.7462 4.7462 4.7567 4.7567 k = 0.5000 0.2887 0.7000 ( 18412 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1249 -15.1249 -13.5135 -13.5135 -7.8100 -7.8100 -4.1238 -4.1238 -4.0879 -4.0879 -2.3619 -2.3619 -1.8995 -1.8995 1.6184 1.6184 2.7341 2.7341 2.9289 2.9289 3.5899 3.5899 3.7499 3.7499 k = 0.5000 0.2887 0.6800 ( 18424 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1271 -15.1271 -13.5096 -13.5096 -7.8130 -7.8130 -4.1287 -4.1287 -4.0921 -4.0921 -2.3543 -2.3543 -1.8931 -1.8931 1.6191 1.6191 2.7278 2.7278 2.9220 2.9220 3.6005 3.6005 3.7583 3.7583 k = 0.5000 0.2887 0.6600 ( 18432 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1337 -15.1337 -13.4978 -13.4978 -7.8220 -7.8220 -4.1431 -4.1431 -4.1044 -4.1044 -2.3318 -2.3318 -1.8739 -1.8739 1.6212 1.6212 2.7098 2.7098 2.9028 2.9028 3.6309 3.6309 3.7829 3.7829 k = 0.5000 0.2887 0.6400 ( 18428 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1444 -15.1444 -13.4785 -13.4785 -7.8369 -7.8369 -4.1666 -4.1666 -4.1242 -4.1242 -2.2953 -2.2953 -1.8425 -1.8425 1.6244 1.6244 2.6816 2.6816 2.8744 2.8744 3.6779 3.6779 3.8221 3.8221 k = 0.5000 0.2887 0.6200 ( 18416 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1590 -15.1590 -13.4520 -13.4520 -7.8576 -7.8576 -4.1982 -4.1982 -4.1507 -4.1507 -2.2459 -2.2459 -1.7995 -1.7995 1.6286 1.6286 2.6456 2.6456 2.8404 2.8404 3.7379 3.7379 3.8737 3.8737 k = 0.5000 0.2887 0.6000 ( 18418 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1770 -15.1770 -13.4186 -13.4186 -7.8840 -7.8840 -4.2366 -4.2366 -4.1828 -4.1828 -2.1849 -2.1849 -1.7457 -1.7457 1.6333 1.6333 2.6041 2.6041 2.8040 2.8040 3.8077 3.8077 3.9355 3.9355 k = 0.5000 0.2887 0.5800 ( 18430 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.1980 -15.1980 -13.3790 -13.3790 -7.9160 -7.9160 -4.2805 -4.2805 -4.2198 -4.2198 -2.1139 -2.1139 -1.6822 -1.6822 1.6383 1.6383 2.5591 2.5591 2.7674 2.7674 3.8849 3.8849 4.0059 4.0059 k = 0.5000 0.2887 0.5600 ( 18430 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.2214 -15.2214 -13.3335 -13.3335 -7.9534 -7.9534 -4.3287 -4.3287 -4.2606 -4.2606 -2.0340 -2.0340 -1.6099 -1.6099 1.6430 1.6430 2.5121 2.5121 2.7325 2.7325 3.9678 3.9678 4.0831 4.0831 k = 0.5000 0.2887 0.5400 ( 18422 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.2468 -15.2468 -13.2827 -13.2827 -7.9960 -7.9960 -4.3799 -4.3799 -4.3044 -4.3044 -1.9466 -1.9466 -1.5297 -1.5297 1.6467 1.6467 2.4646 2.4646 2.7007 2.7007 4.0550 4.0550 4.1660 4.1660 k = 0.5000 0.2887 0.5200 ( 18426 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.2737 -15.2737 -13.2272 -13.2272 -8.0437 -8.0437 -4.4332 -4.4332 -4.3505 -4.3505 -1.8528 -1.8528 -1.4426 -1.4426 1.6491 1.6491 2.4174 2.4174 2.6730 2.6730 4.1453 4.1453 4.2537 4.2537 k = 0.5000 0.2887 0.5000 ( 18420 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.3018 -15.3018 -13.1672 -13.1672 -8.0961 -8.0961 -4.4877 -4.4877 -4.3981 -4.3981 -1.7535 -1.7535 -1.3493 -1.3493 1.6494 1.6494 2.3714 2.3714 2.6502 2.6502 4.2374 4.2374 4.3447 4.3447 k = 0.5000 0.2887 0.4800 ( 18422 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.3305 -15.3305 -13.1034 -13.1034 -8.1531 -8.1531 -4.5427 -4.5427 -4.4466 -4.4466 -1.6495 -1.6495 -1.2506 -1.2506 1.6473 1.6473 2.3272 2.3272 2.6329 2.6329 4.3297 4.3297 4.3814 4.3814 k = 0.5000 0.2887 0.4600 ( 18406 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.3597 -15.3597 -13.0361 -13.0361 -8.2143 -8.2143 -4.5976 -4.5976 -4.4956 -4.4956 -1.5416 -1.5416 -1.1472 -1.1472 1.6424 1.6424 2.2853 2.2853 2.6214 2.6214 4.3280 4.3280 4.4233 4.4233 k = 0.5000 0.2887 0.4400 ( 18400 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.3890 -15.3890 -12.9656 -12.9656 -8.2795 -8.2795 -4.6520 -4.6520 -4.5444 -4.5444 -1.4304 -1.4304 -1.0397 -1.0397 1.6346 1.6346 2.2463 2.2463 2.6159 2.6159 4.2761 4.2761 4.5130 4.5130 k = 0.5000 0.2887 0.4200 ( 18420 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.4182 -15.4182 -12.8923 -12.8923 -8.3483 -8.3483 -4.7055 -4.7055 -4.5927 -4.5927 -1.3167 -1.3167 -0.9287 -0.9287 1.6239 1.6239 2.2105 2.2105 2.6161 2.6161 4.2257 4.2257 4.5984 4.5984 k = 0.5000 0.2887 0.4000 ( 18422 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.4469 -15.4469 -12.8166 -12.8166 -8.4205 -8.4205 -4.7577 -4.7577 -4.6403 -4.6403 -1.2010 -1.2010 -0.8148 -0.8148 1.6105 1.6105 2.1784 2.1784 2.6216 2.6216 4.1776 4.1776 4.6770 4.6770 k = 0.5000 0.2887 0.3800 ( 18414 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.4751 -15.4751 -12.7387 -12.7387 -8.4958 -8.4958 -4.8084 -4.8084 -4.6867 -4.6867 -1.0840 -1.0840 -0.6985 -0.6985 1.5946 1.5946 2.1503 2.1503 2.6320 2.6320 4.1318 4.1318 4.7459 4.7459 k = 0.5000 0.2887 0.3600 ( 18424 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.5025 -15.5025 -12.6589 -12.6589 -8.5737 -8.5737 -4.8573 -4.8573 -4.7317 -4.7317 -0.9663 -0.9663 -0.5803 -0.5803 1.5769 1.5769 2.1267 2.1267 2.6466 2.6466 4.0888 4.0888 4.8027 4.8027 k = 0.5000 0.2887 0.3400 ( 18422 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.5290 -15.5290 -12.5775 -12.5775 -8.6540 -8.6540 -4.9043 -4.9043 -4.7751 -4.7751 -0.8486 -0.8486 -0.4607 -0.4607 1.5576 1.5576 2.1082 2.1082 2.6645 2.6645 4.0488 4.0488 4.8455 4.8455 k = 0.5000 0.2887 0.3200 ( 18422 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.5545 -15.5545 -12.4949 -12.4949 -8.7362 -8.7362 -4.9492 -4.9492 -4.8168 -4.8168 -0.7317 -0.7317 -0.3404 -0.3404 1.5374 1.5374 2.0951 2.0951 2.6852 2.6852 4.0119 4.0119 4.8743 4.8743 k = 0.5000 0.2887 0.3000 ( 18424 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.5788 -15.5788 -12.4113 -12.4113 -8.8200 -8.8200 -4.9919 -4.9919 -4.8565 -4.8565 -0.6163 -0.6163 -0.2198 -0.2198 1.5166 1.5166 2.0880 2.0880 2.7078 2.7078 3.9785 3.9785 4.8905 4.8905 k = 0.5000 0.2887 0.2800 ( 18410 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.6020 -15.6020 -12.3271 -12.3271 -8.9050 -8.9050 -5.0322 -5.0322 -4.8941 -4.8941 -0.5034 -0.5034 -0.0996 -0.0996 1.4957 1.4957 2.0875 2.0875 2.7318 2.7318 3.9487 3.9487 4.8965 4.8965 k = 0.5000 0.2887 0.2600 ( 18396 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.6238 -15.6238 -12.2427 -12.2427 -8.9906 -8.9906 -5.0700 -5.0700 -4.9295 -4.9295 -0.3940 -0.3940 0.0196 0.0196 1.4750 1.4750 2.0942 2.0942 2.7564 2.7564 3.9229 3.9229 4.8946 4.8946 k = 0.5000 0.2887 0.2400 ( 18398 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.6442 -15.6442 -12.1584 -12.1584 -9.0765 -9.0765 -5.1054 -5.1054 -4.9627 -4.9627 -0.2890 -0.2890 0.1372 0.1372 1.4549 1.4549 2.1086 2.1086 2.7811 2.7811 3.9013 3.9013 4.8864 4.8864 k = 0.5000 0.2887 0.2200 ( 18394 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.6632 -15.6632 -12.0747 -12.0747 -9.1619 -9.1619 -5.1381 -5.1381 -4.9935 -4.9935 -0.1896 -0.1896 0.2524 0.2524 1.4357 1.4357 2.1312 2.1312 2.8055 2.8055 3.8845 3.8845 4.8723 4.8723 k = 0.5000 0.2887 0.2000 ( 18394 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.6807 -15.6807 -11.9923 -11.9923 -9.2462 -9.2462 -5.1681 -5.1681 -5.0218 -5.0218 -0.0969 -0.0969 0.3644 0.3644 1.4175 1.4175 2.1623 2.1623 2.8290 2.8290 3.8727 3.8727 4.8509 4.8509 k = 0.5000 0.2887 0.1800 ( 18404 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.6966 -15.6966 -11.9118 -11.9118 -9.3288 -9.3288 -5.1955 -5.1955 -5.0476 -5.0476 -0.0117 -0.0117 0.4721 0.4721 1.4005 1.4005 2.2020 2.2020 2.8513 2.8513 3.8666 3.8666 4.8168 4.8168 k = 0.5000 0.2887 0.1600 ( 18426 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7110 -15.7110 -11.8340 -11.8340 -9.4087 -9.4087 -5.2200 -5.2200 -5.0708 -5.0708 0.0650 0.0650 0.5746 0.5746 1.3850 1.3850 2.2501 2.2501 2.8720 2.8720 3.8667 3.8667 4.7588 4.7588 k = 0.5000 0.2887 0.1400 ( 18430 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7237 -15.7237 -11.7598 -11.7598 -9.4848 -9.4848 -5.2418 -5.2418 -5.0913 -5.0913 0.1327 0.1327 0.6706 0.6706 1.3711 1.3711 2.3055 2.3055 2.8908 2.8908 3.8736 3.8736 4.6668 4.6668 k = 0.5000 0.2887 0.1200 ( 18416 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7348 -15.7348 -11.6905 -11.6905 -9.5559 -9.5559 -5.2607 -5.2607 -5.1093 -5.1093 0.1910 0.1910 0.7586 0.7586 1.3588 1.3588 2.3670 2.3670 2.9076 2.9076 3.8882 3.8882 4.5504 4.5504 k = 0.5000 0.2887 0.1000 ( 18418 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7443 -15.7443 -11.6274 -11.6274 -9.6207 -9.6207 -5.2767 -5.2767 -5.1245 -5.1245 0.2398 0.2398 0.8371 0.8371 1.3482 1.3482 2.4322 2.4322 2.9219 2.9219 3.9112 3.9112 4.4276 4.4276 k = 0.5000 0.2887 0.0800 ( 18420 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7520 -15.7520 -11.5722 -11.5722 -9.6773 -9.6773 -5.2899 -5.2899 -5.1369 -5.1369 0.2792 0.2792 0.9044 0.9044 1.3395 1.3395 2.4976 2.4976 2.9338 2.9338 3.9435 3.9435 4.3107 4.3107 k = 0.5000 0.2887 0.0600 ( 18404 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7580 -15.7580 -11.5265 -11.5265 -9.7241 -9.7241 -5.3001 -5.3001 -5.1467 -5.1467 0.3095 0.3095 0.9589 0.9589 1.3326 1.3326 2.5588 2.5588 2.9430 2.9430 3.9858 3.9858 4.2081 4.2081 k = 0.5000 0.2887 0.0400 ( 18400 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7624 -15.7624 -11.4923 -11.4923 -9.7592 -9.7592 -5.3075 -5.3075 -5.1536 -5.1536 0.3308 0.3308 0.9991 0.9991 1.3277 1.3277 2.6099 2.6099 2.9495 2.9495 4.0389 4.0389 4.1271 4.1271 k = 0.5000 0.2887 0.0200 ( 18408 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7650 -15.7650 -11.4709 -11.4709 -9.7811 -9.7811 -5.3119 -5.3119 -5.1578 -5.1578 0.3434 0.3434 1.0238 1.0238 1.3247 1.3247 2.6443 2.6443 2.9534 2.9534 4.0747 4.0747 4.1034 4.1034 k = 0.5000 0.2887-0.0000 ( 18410 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7658 -15.7658 -11.4637 -11.4637 -9.7885 -9.7885 -5.3134 -5.3134 -5.1592 -5.1592 0.3476 0.3476 1.0321 1.0321 1.3237 1.3237 2.6565 2.6565 2.9546 2.9546 4.0565 4.0565 4.1771 4.1771 k = 0.3333 0.5774-0.0000 ( 18339 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7656 -15.7656 -11.4634 -11.4634 -9.7884 -9.7884 -5.3139 -5.3139 -5.1719 -5.1719 0.4654 0.4654 0.6351 0.6351 2.1972 2.1972 2.4138 2.4138 2.6797 2.6797 3.5507 3.5507 4.0895 4.0895 k = 0.3333 0.5774 0.0200 ( 18330 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7647 -15.7647 -11.4706 -11.4706 -9.7810 -9.7810 -5.3124 -5.3124 -5.1705 -5.1705 0.4601 0.4601 0.6309 0.6309 2.1970 2.1970 2.4067 2.4067 2.6691 2.6691 3.5503 3.5503 4.1037 4.1037 k = 0.3333 0.5774 0.0400 ( 18330 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7622 -15.7622 -11.4919 -11.4919 -9.7591 -9.7591 -5.3080 -5.3080 -5.1663 -5.1663 0.4445 0.4445 0.6184 0.6184 2.1967 2.1967 2.3865 2.3865 2.6390 2.6390 3.5490 3.5490 4.1453 4.1453 k = 0.3333 0.5774 0.0600 ( 18336 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7578 -15.7578 -11.5262 -11.5262 -9.7240 -9.7240 -5.3006 -5.3006 -5.1594 -5.1594 0.4182 0.4182 0.5974 0.5974 2.1959 2.1959 2.3562 2.3562 2.5942 2.5942 3.5468 3.5468 4.2112 4.2112 k = 0.3333 0.5774 0.0800 ( 18360 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7518 -15.7518 -11.5718 -11.5718 -9.6772 -9.6772 -5.2904 -5.2904 -5.1497 -5.1497 0.3814 0.3814 0.5675 0.5675 2.1946 2.1946 2.3198 2.3198 2.5403 2.5403 3.5439 3.5439 4.2973 4.2973 k = 0.3333 0.5774 0.1000 ( 18375 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7441 -15.7441 -11.6271 -11.6271 -9.6205 -9.6205 -5.2772 -5.2772 -5.1372 -5.1372 0.3340 0.3340 0.5286 0.5286 2.1924 2.1924 2.2814 2.2814 2.4827 2.4827 3.5405 3.5405 4.3992 4.3992 k = 0.3333 0.5774 0.1200 ( 18393 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7346 -15.7346 -11.6902 -11.6902 -9.5558 -9.5558 -5.2611 -5.2611 -5.1220 -5.1220 0.2762 0.2762 0.4804 0.4804 2.1882 2.1882 2.2452 2.2452 2.4257 2.4257 3.5368 3.5368 4.5126 4.5126 k = 0.3333 0.5774 0.1400 ( 18402 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7235 -15.7235 -11.7595 -11.7595 -9.4846 -9.4846 -5.2422 -5.2422 -5.1041 -5.1041 0.2083 0.2083 0.4228 0.4228 2.1792 2.1792 2.2164 2.2164 2.3725 2.3725 3.5333 3.5333 4.6335 4.6335 k = 0.3333 0.5774 0.1600 ( 18399 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7108 -15.7108 -11.8336 -11.8336 -9.4085 -9.4085 -5.2204 -5.2204 -5.0835 -5.0835 0.1310 0.1310 0.3561 0.3561 2.1618 2.1618 2.2002 2.2002 2.3253 2.3253 3.5301 3.5301 4.7579 4.7579 k = 0.3333 0.5774 0.1800 ( 18411 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.6964 -15.6964 -11.9115 -11.9115 -9.3286 -9.3286 -5.1958 -5.1958 -5.0603 -5.0603 0.0449 0.0449 0.2805 0.2805 2.1420 2.1420 2.1913 2.1913 2.2856 2.2856 3.5278 3.5278 4.8814 4.8814 k = 0.3333 0.5774 0.2000 ( 18417 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.6805 -15.6805 -11.9920 -11.9920 -9.2461 -9.2461 -5.1684 -5.1684 -5.0345 -5.0345 -0.0489 -0.0489 0.1969 0.1969 2.1261 2.1261 2.1840 2.1840 2.2540 2.2540 3.5269 3.5269 4.9991 4.9991 k = 0.3333 0.5774 0.2200 ( 18417 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.6630 -15.6630 -12.0744 -12.0744 -9.1617 -9.1617 -5.1383 -5.1383 -5.0061 -5.0061 -0.1494 -0.1494 0.1060 0.1060 2.1159 2.1159 2.1761 2.1761 2.2306 2.2306 3.5276 3.5276 5.1048 5.1048 k = 0.3333 0.5774 0.2400 ( 18432 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.6440 -15.6440 -12.1581 -12.1581 -9.0763 -9.0763 -5.1055 -5.1055 -4.9754 -4.9754 -0.2556 -0.2556 0.0088 0.0088 2.1114 2.1114 2.1673 2.1673 2.2154 2.2154 3.5304 3.5304 5.1904 5.1904 k = 0.3333 0.5774 0.2600 ( 18420 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.6236 -15.6236 -12.2423 -12.2423 -8.9905 -8.9905 -5.0701 -5.0701 -4.9422 -4.9422 -0.3663 -0.3663 -0.0936 -0.0936 2.1120 2.1120 2.1580 2.1580 2.2079 2.2079 3.5358 3.5358 5.2461 5.2461 k = 0.3333 0.5774 0.2800 ( 18441 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.6018 -15.6018 -12.3268 -12.3268 -8.9048 -8.9048 -5.0322 -5.0322 -4.9067 -4.9067 -0.4806 -0.4806 -0.2001 -0.2001 2.1148 2.1148 2.1503 2.1503 2.2075 2.2075 3.5441 3.5441 5.2640 5.2640 k = 0.3333 0.5774 0.3000 ( 18447 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.5787 -15.5787 -12.4110 -12.4110 -8.8199 -8.8199 -4.9918 -4.9918 -4.8691 -4.8691 -0.5975 -0.5975 -0.3098 -0.3098 2.1120 2.1120 2.1517 2.1517 2.2138 2.2138 3.5555 3.5555 5.2433 5.2433 k = 0.3333 0.5774 0.3200 ( 18429 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.5543 -15.5543 -12.4946 -12.4946 -8.7361 -8.7361 -4.9491 -4.9491 -4.8294 -4.8294 -0.7161 -0.7161 -0.4216 -0.4216 2.0999 2.0999 2.1655 2.1655 2.2262 2.2262 3.5704 3.5704 5.1915 5.1915 k = 0.3333 0.5774 0.3400 ( 18417 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.5288 -15.5288 -12.5772 -12.5772 -8.6538 -8.6538 -4.9041 -4.9041 -4.7877 -4.7877 -0.8358 -0.8358 -0.5347 -0.5347 2.0827 2.0827 2.1871 2.1871 2.2442 2.2442 3.5888 3.5888 5.1186 5.1186 k = 0.3333 0.5774 0.3600 ( 18426 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.5023 -15.5023 -12.6586 -12.6586 -8.5735 -8.5735 -4.8570 -4.8570 -4.7442 -4.7442 -0.9557 -0.9557 -0.6483 -0.6483 2.0628 2.0628 2.2141 2.2141 2.2671 2.2671 3.6109 3.6109 5.0326 5.0326 k = 0.3333 0.5774 0.3800 ( 18420 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.4749 -15.4749 -12.7384 -12.7384 -8.4956 -8.4956 -4.8079 -4.8079 -4.6991 -4.6991 -1.0753 -1.0753 -0.7615 -0.7615 2.0410 2.0410 2.2455 2.2455 2.2947 2.2947 3.6366 3.6366 4.9390 4.9390 k = 0.3333 0.5774 0.4000 ( 18417 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.4467 -15.4467 -12.8163 -12.8163 -8.4204 -8.4204 -4.7571 -4.7571 -4.6527 -4.6527 -1.1938 -1.1938 -0.8738 -0.8738 2.0178 2.0178 2.2807 2.2807 2.3265 2.3265 3.6660 3.6660 4.8410 4.8410 k = 0.3333 0.5774 0.4200 ( 18405 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.4180 -15.4180 -12.8920 -12.8920 -8.3481 -8.3481 -4.7047 -4.7047 -4.6051 -4.6051 -1.3108 -1.3108 -0.9843 -0.9843 1.9937 1.9937 2.3195 2.3195 2.3621 2.3621 3.6987 3.6987 4.7407 4.7407 k = 0.3333 0.5774 0.4400 ( 18405 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.3889 -15.3889 -12.9653 -12.9653 -8.2793 -8.2793 -4.6511 -4.6511 -4.5567 -4.5567 -1.4256 -1.4256 -1.0925 -1.0925 1.9689 1.9689 2.3614 2.3614 2.4011 2.4011 3.7348 3.7348 4.6397 4.6397 k = 0.3333 0.5774 0.4600 ( 18405 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.3596 -15.3596 -13.0357 -13.0357 -8.2141 -8.2141 -4.5964 -4.5964 -4.5078 -4.5078 -1.5376 -1.5376 -1.1977 -1.1977 1.9440 1.9440 2.4063 2.4063 2.4432 2.4432 3.7737 3.7737 4.5389 4.5389 k = 0.3333 0.5774 0.4800 ( 18411 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.3304 -15.3304 -13.1031 -13.1031 -8.1529 -8.1529 -4.5413 -4.5413 -4.4589 -4.4589 -1.6463 -1.6463 -1.2992 -1.2992 1.9193 1.9193 2.4537 2.4537 2.4881 2.4881 3.8154 3.8154 4.4392 4.4392 k = 0.3333 0.5774 0.5000 ( 18429 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.3016 -15.3016 -13.1669 -13.1669 -8.0960 -8.0960 -4.4860 -4.4860 -4.4103 -4.4103 -1.7510 -1.7510 -1.3964 -1.3964 1.8952 1.8952 2.5033 2.5033 2.5354 2.5354 3.8592 3.8592 4.3412 4.3412 k = 0.3333 0.5774 0.5200 ( 18429 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.2736 -15.2736 -13.2268 -13.2268 -8.0435 -8.0435 -4.4312 -4.4312 -4.3626 -4.3626 -1.8509 -1.8509 -1.4884 -1.4884 1.8721 1.8721 2.5548 2.5548 2.5846 2.5846 3.9046 3.9046 4.2456 4.2456 k = 0.3333 0.5774 0.5400 ( 18429 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.2466 -15.2466 -13.2824 -13.2824 -7.9959 -7.9959 -4.3775 -4.3775 -4.3166 -4.3166 -1.9452 -1.9452 -1.5746 -1.5746 1.8503 1.8503 2.6076 2.6076 2.6352 2.6352 3.9509 3.9509 4.1532 4.1532 k = 0.3333 0.5774 0.5600 ( 18399 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.2212 -15.2212 -13.3331 -13.3331 -7.9532 -7.9532 -4.3258 -4.3258 -4.2728 -4.2728 -2.0330 -2.0330 -1.6540 -1.6540 1.8303 1.8303 2.6612 2.6612 2.6865 2.6865 3.9964 3.9964 4.0655 4.0655 k = 0.3333 0.5774 0.5800 ( 18414 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.1978 -15.1978 -13.3786 -13.3786 -7.9158 -7.9158 -4.2771 -4.2771 -4.2322 -4.2322 -2.1132 -2.1132 -1.7257 -1.7257 1.8123 1.8123 2.7147 2.7147 2.7376 2.7376 3.9776 3.9776 4.0179 4.0179 k = 0.3333 0.5774 0.6000 ( 18429 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.1769 -15.1769 -13.4183 -13.4183 -7.8838 -7.8838 -4.2325 -4.2325 -4.1956 -4.1956 -2.1846 -2.1846 -1.7888 -1.7888 1.7965 1.7965 2.7669 2.7669 2.7874 2.7874 3.9004 3.9004 3.9415 3.9415 k = 0.3333 0.5774 0.6200 ( 18435 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.1589 -15.1589 -13.4516 -13.4516 -7.8574 -7.8574 -4.1932 -4.1932 -4.1639 -4.1639 -2.2459 -2.2459 -1.8422 -1.8422 1.7833 1.7833 2.8162 2.8162 2.8342 2.8342 3.8300 3.8300 3.8729 3.8729 k = 0.3333 0.5774 0.6400 ( 18429 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.1443 -15.1443 -13.4781 -13.4781 -7.8367 -7.8367 -4.1607 -4.1607 -4.1380 -4.1380 -2.2955 -2.2955 -1.8851 -1.8851 1.7728 1.7728 2.8601 2.8601 2.8757 2.8757 3.7694 3.7694 3.8143 3.8143 k = 0.3333 0.5774 0.6600 ( 18429 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.1336 -15.1336 -13.4974 -13.4974 -7.8218 -7.8218 -4.1363 -4.1363 -4.1189 -4.1189 -2.3322 -2.3322 -1.9164 -1.9164 1.7652 1.7652 2.8957 2.8957 2.9091 2.9091 3.7219 3.7219 3.7688 3.7688 k = 0.3333 0.5774 0.6800 ( 18450 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.1270 -15.1270 -13.5092 -13.5092 -7.8129 -7.8129 -4.1212 -4.1212 -4.1071 -4.1071 -2.3548 -2.3548 -1.9355 -1.9355 1.7606 1.7606 2.9192 2.9192 2.9310 2.9310 3.6912 3.6912 3.7396 3.7396 k = 0.3333 0.5774 0.7000 ( 18462 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.1248 -15.1248 -13.5131 -13.5131 -7.8099 -7.8099 -4.1160 -4.1160 -4.1031 -4.1031 -2.3624 -2.3624 -1.9419 -1.9419 1.7590 1.7590 2.9275 2.9275 2.9387 2.9387 3.6805 3.6805 3.7295 3.7295 Writing output data file Li2TeC2.save init_run : 0.38s CPU 0.89s WALL ( 1 calls) electrons : 195.08s CPU 198.23s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.17s WALL ( 1 calls) potinit : 0.04s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 195.07s CPU 198.22s 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 0.01s WALL ( 1 calls) newd : 0.06s CPU 0.11s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.17s WALL ( 274 calls) cegterg : 172.32s CPU 173.54s WALL ( 425 calls) Called by sum_band: Called by *egterg: h_psi : 136.81s CPU 137.73s WALL ( 7252 calls) s_psi : 3.56s CPU 3.55s WALL ( 7252 calls) g_psi : 0.46s CPU 0.53s WALL ( 6553 calls) cdiaghg : 22.36s CPU 22.59s WALL ( 6827 calls) cegterg:over : 7.55s CPU 7.78s WALL ( 6553 calls) cegterg:upda : 10.52s CPU 10.67s WALL ( 6553 calls) cegterg:last : 4.13s CPU 4.08s WALL ( 1151 calls) cdiaghg:chol : 1.46s CPU 1.44s WALL ( 6827 calls) cdiaghg:inve : 0.44s CPU 0.46s WALL ( 6827 calls) cdiaghg:para : 1.52s CPU 1.44s WALL ( 13654 calls) Called by h_psi: h_psi:vloc : 126.94s CPU 127.98s WALL ( 7252 calls) h_psi:vnl : 9.35s CPU 9.28s WALL ( 7252 calls) add_vuspsi : 4.48s CPU 4.26s WALL ( 7252 calls) General routines calbec : 4.85s CPU 5.00s WALL ( 7252 calls) fft : 0.00s CPU 0.01s WALL ( 15 calls) fftw : 119.48s CPU 120.57s WALL ( 409884 calls) davcio : 0.26s CPU 0.39s WALL ( 548 calls) Parallel routines fft_scatter : 33.11s CPU 33.81s WALL ( 409899 calls) PWSCF : 3m37.35s CPU 4m13.66s WALL This run was terminated on: 16:23: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=