Program PWSCF v.5.4.0 starts on 28Mar2017 at 23:17:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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: ./Sr2H3I.save/ file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 16 11 3 818 473 73 Max 17 12 4 829 488 80 Sum 1159 823 241 59157 34593 5495 bravais-lattice index = 14 lattice parameter (alat) = 8.0497 a.u. unit-cell volume = 821.7120 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 263.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.049666 celldm(2)= 1.000000 celldm(3)= 1.819095 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.819095 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.549724 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) I 7.00 126.90450 I( 1.00) Sr 10.00 87.62000 Sr( 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= 308 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 2) = ( 0.0116279 0.0067134 -0.0000000), wk = 0.0032468 k( 3) = ( 0.0232558 0.0134267 -0.0000000), wk = 0.0032468 k( 4) = ( 0.0348837 0.0201401 -0.0000000), wk = 0.0032468 k( 5) = ( 0.0465116 0.0268535 -0.0000000), wk = 0.0032468 k( 6) = ( 0.0581395 0.0335669 -0.0000000), wk = 0.0032468 k( 7) = ( 0.0697674 0.0402803 -0.0000000), wk = 0.0032468 k( 8) = ( 0.0813954 0.0469936 -0.0000000), wk = 0.0032468 k( 9) = ( 0.0930233 0.0537070 -0.0000000), wk = 0.0032468 k( 10) = ( 0.1046512 0.0604204 -0.0000000), wk = 0.0032468 k( 11) = ( 0.1162791 0.0671338 -0.0000000), wk = 0.0032468 k( 12) = ( 0.1279070 0.0738471 -0.0000000), wk = 0.0032468 k( 13) = ( 0.1395349 0.0805605 -0.0000000), wk = 0.0032468 k( 14) = ( 0.1511628 0.0872739 -0.0000000), wk = 0.0032468 k( 15) = ( 0.1627907 0.0939873 -0.0000000), wk = 0.0032468 k( 16) = ( 0.1744186 0.1007006 -0.0000000), wk = 0.0032468 k( 17) = ( 0.1860465 0.1074140 -0.0000000), wk = 0.0032468 k( 18) = ( 0.1976744 0.1141274 -0.0000000), wk = 0.0032468 k( 19) = ( 0.2093023 0.1208408 -0.0000000), wk = 0.0032468 k( 20) = ( 0.2209302 0.1275541 -0.0000000), wk = 0.0032468 k( 21) = ( 0.2325581 0.1342675 -0.0000000), wk = 0.0032468 k( 22) = ( 0.2441860 0.1409809 -0.0000000), wk = 0.0032468 k( 23) = ( 0.2558140 0.1476943 -0.0000000), wk = 0.0032468 k( 24) = ( 0.2674419 0.1544076 -0.0000000), wk = 0.0032468 k( 25) = ( 0.2790698 0.1611210 -0.0000000), wk = 0.0032468 k( 26) = ( 0.2906977 0.1678344 -0.0000000), wk = 0.0032468 k( 27) = ( 0.3023256 0.1745478 -0.0000000), wk = 0.0032468 k( 28) = ( 0.3139535 0.1812611 -0.0000000), wk = 0.0032468 k( 29) = ( 0.3255814 0.1879745 -0.0000000), wk = 0.0032468 k( 30) = ( 0.3372093 0.1946879 -0.0000000), wk = 0.0032468 k( 31) = ( 0.3488372 0.2014013 -0.0000000), wk = 0.0032468 k( 32) = ( 0.3604651 0.2081146 -0.0000000), wk = 0.0032468 k( 33) = ( 0.3720930 0.2148280 -0.0000000), wk = 0.0032468 k( 34) = ( 0.3837209 0.2215414 -0.0000000), wk = 0.0032468 k( 35) = ( 0.3953488 0.2282548 -0.0000000), wk = 0.0032468 k( 36) = ( 0.4069767 0.2349681 -0.0000000), wk = 0.0032468 k( 37) = ( 0.4186047 0.2416815 -0.0000000), wk = 0.0032468 k( 38) = ( 0.4302326 0.2483949 -0.0000000), wk = 0.0032468 k( 39) = ( 0.4418605 0.2551083 -0.0000000), wk = 0.0032468 k( 40) = ( 0.4534884 0.2618216 -0.0000000), wk = 0.0032468 k( 41) = ( 0.4651163 0.2685350 -0.0000000), wk = 0.0032468 k( 42) = ( 0.4767442 0.2752484 -0.0000000), wk = 0.0032468 k( 43) = ( 0.4883721 0.2819618 -0.0000000), wk = 0.0032468 k( 44) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0032468 k( 45) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0032468 k( 46) = ( 0.4933333 0.3002221 -0.0000000), wk = 0.0032468 k( 47) = ( 0.4866667 0.3117692 -0.0000000), wk = 0.0032468 k( 48) = ( 0.4800000 0.3233162 -0.0000000), wk = 0.0032468 k( 49) = ( 0.4733333 0.3348632 -0.0000000), wk = 0.0032468 k( 50) = ( 0.4666667 0.3464102 -0.0000000), wk = 0.0032468 k( 51) = ( 0.4600000 0.3579572 -0.0000000), wk = 0.0032468 k( 52) = ( 0.4533333 0.3695042 -0.0000000), wk = 0.0032468 k( 53) = ( 0.4466667 0.3810512 -0.0000000), wk = 0.0032468 k( 54) = ( 0.4400000 0.3925982 -0.0000000), wk = 0.0032468 k( 55) = ( 0.4333333 0.4041452 -0.0000000), wk = 0.0032468 k( 56) = ( 0.4266667 0.4156922 -0.0000000), wk = 0.0032468 k( 57) = ( 0.4200000 0.4272392 -0.0000000), wk = 0.0032468 k( 58) = ( 0.4133333 0.4387862 -0.0000000), wk = 0.0032468 k( 59) = ( 0.4066667 0.4503332 -0.0000000), wk = 0.0032468 k( 60) = ( 0.4000000 0.4618802 -0.0000000), wk = 0.0032468 k( 61) = ( 0.3933333 0.4734272 -0.0000000), wk = 0.0032468 k( 62) = ( 0.3866667 0.4849742 -0.0000000), wk = 0.0032468 k( 63) = ( 0.3800000 0.4965212 -0.0000000), wk = 0.0032468 k( 64) = ( 0.3733333 0.5080682 -0.0000000), wk = 0.0032468 k( 65) = ( 0.3666667 0.5196152 -0.0000000), wk = 0.0032468 k( 66) = ( 0.3600000 0.5311622 -0.0000000), wk = 0.0032468 k( 67) = ( 0.3533333 0.5427092 -0.0000000), wk = 0.0032468 k( 68) = ( 0.3466667 0.5542563 -0.0000000), wk = 0.0032468 k( 69) = ( 0.3400000 0.5658033 -0.0000000), wk = 0.0032468 k( 70) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0032468 k( 71) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0032468 k( 72) = ( 0.3266667 0.5658033 -0.0000000), wk = 0.0032468 k( 73) = ( 0.3200000 0.5542563 -0.0000000), wk = 0.0032468 k( 74) = ( 0.3133333 0.5427092 -0.0000000), wk = 0.0032468 k( 75) = ( 0.3066667 0.5311623 -0.0000000), wk = 0.0032468 k( 76) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0032468 k( 77) = ( 0.2933333 0.5080682 -0.0000000), wk = 0.0032468 k( 78) = ( 0.2866667 0.4965212 -0.0000000), wk = 0.0032468 k( 79) = ( 0.2800000 0.4849742 -0.0000000), wk = 0.0032468 k( 80) = ( 0.2733333 0.4734272 -0.0000000), wk = 0.0032468 k( 81) = ( 0.2666667 0.4618802 -0.0000000), wk = 0.0032468 k( 82) = ( 0.2600000 0.4503332 -0.0000000), wk = 0.0032468 k( 83) = ( 0.2533333 0.4387862 -0.0000000), wk = 0.0032468 k( 84) = ( 0.2466667 0.4272392 -0.0000000), wk = 0.0032468 k( 85) = ( 0.2400000 0.4156922 -0.0000000), wk = 0.0032468 k( 86) = ( 0.2333333 0.4041452 -0.0000000), wk = 0.0032468 k( 87) = ( 0.2266667 0.3925982 -0.0000000), wk = 0.0032468 k( 88) = ( 0.2200000 0.3810512 -0.0000000), wk = 0.0032468 k( 89) = ( 0.2133333 0.3695042 -0.0000000), wk = 0.0032468 k( 90) = ( 0.2066667 0.3579572 -0.0000000), wk = 0.0032468 k( 91) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0032468 k( 92) = ( 0.1933333 0.3348632 -0.0000000), wk = 0.0032468 k( 93) = ( 0.1866667 0.3233162 -0.0000000), wk = 0.0032468 k( 94) = ( 0.1800000 0.3117691 -0.0000000), wk = 0.0032468 k( 95) = ( 0.1733333 0.3002221 -0.0000000), wk = 0.0032468 k( 96) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0032468 k( 97) = ( 0.1600000 0.2771281 -0.0000000), wk = 0.0032468 k( 98) = ( 0.1533333 0.2655811 -0.0000000), wk = 0.0032468 k( 99) = ( 0.1466667 0.2540341 -0.0000000), wk = 0.0032468 k( 100) = ( 0.1400000 0.2424871 -0.0000000), wk = 0.0032468 k( 101) = ( 0.1333333 0.2309401 -0.0000000), wk = 0.0032468 k( 102) = ( 0.1266667 0.2193931 -0.0000000), wk = 0.0032468 k( 103) = ( 0.1200000 0.2078461 -0.0000000), wk = 0.0032468 k( 104) = ( 0.1133333 0.1962991 -0.0000000), wk = 0.0032468 k( 105) = ( 0.1066667 0.1847521 -0.0000000), wk = 0.0032468 k( 106) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0032468 k( 107) = ( 0.0933333 0.1616581 -0.0000000), wk = 0.0032468 k( 108) = ( 0.0866667 0.1501111 -0.0000000), wk = 0.0032468 k( 109) = ( 0.0800000 0.1385641 -0.0000000), wk = 0.0032468 k( 110) = ( 0.0733333 0.1270171 -0.0000000), wk = 0.0032468 k( 111) = ( 0.0666667 0.1154701 -0.0000000), wk = 0.0032468 k( 112) = ( 0.0600000 0.1039230 -0.0000000), wk = 0.0032468 k( 113) = ( 0.0533333 0.0923760 -0.0000000), wk = 0.0032468 k( 114) = ( 0.0466667 0.0808290 -0.0000000), wk = 0.0032468 k( 115) = ( 0.0400000 0.0692820 -0.0000000), wk = 0.0032468 k( 116) = ( 0.0333333 0.0577350 -0.0000000), wk = 0.0032468 k( 117) = ( 0.0266667 0.0461880 -0.0000000), wk = 0.0032468 k( 118) = ( 0.0200000 0.0346410 -0.0000000), wk = 0.0032468 k( 119) = ( 0.0133333 0.0230940 -0.0000000), wk = 0.0032468 k( 120) = ( 0.0066667 0.0115470 -0.0000000), wk = 0.0032468 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 122) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 123) = ( 0.0000000 0.0000000 0.0130887), wk = 0.0032468 k( 124) = ( 0.0000000 0.0000000 0.0261773), wk = 0.0032468 k( 125) = ( 0.0000000 0.0000000 0.0392660), wk = 0.0032468 k( 126) = ( 0.0000000 0.0000000 0.0523547), wk = 0.0032468 k( 127) = ( 0.0000000 0.0000000 0.0654433), wk = 0.0032468 k( 128) = ( 0.0000000 0.0000000 0.0785320), wk = 0.0032468 k( 129) = ( 0.0000000 0.0000000 0.0916206), wk = 0.0032468 k( 130) = ( 0.0000000 0.0000000 0.1047093), wk = 0.0032468 k( 131) = ( 0.0000000 0.0000000 0.1177980), wk = 0.0032468 k( 132) = ( 0.0000000 0.0000000 0.1308866), wk = 0.0032468 k( 133) = ( 0.0000000 0.0000000 0.1439753), wk = 0.0032468 k( 134) = ( 0.0000000 0.0000000 0.1570640), wk = 0.0032468 k( 135) = ( 0.0000000 0.0000000 0.1701526), wk = 0.0032468 k( 136) = ( 0.0000000 0.0000000 0.1832413), wk = 0.0032468 k( 137) = ( 0.0000000 0.0000000 0.1963299), wk = 0.0032468 k( 138) = ( 0.0000000 0.0000000 0.2094186), wk = 0.0032468 k( 139) = ( 0.0000000 0.0000000 0.2225073), wk = 0.0032468 k( 140) = ( 0.0000000 0.0000000 0.2355959), wk = 0.0032468 k( 141) = ( 0.0000000 0.0000000 0.2486846), wk = 0.0032468 k( 142) = ( 0.0000000 0.0000000 0.2617733), wk = 0.0032468 k( 143) = ( 0.0000000 0.0000000 0.2748619), wk = 0.0032468 k( 144) = ( 0.0000000 0.0000000 0.2748619), wk = 0.0032468 k( 145) = ( 0.0116279 0.0067134 0.2748619), wk = 0.0032468 k( 146) = ( 0.0232558 0.0134267 0.2748619), wk = 0.0032468 k( 147) = ( 0.0348837 0.0201401 0.2748619), wk = 0.0032468 k( 148) = ( 0.0465116 0.0268535 0.2748619), wk = 0.0032468 k( 149) = ( 0.0581395 0.0335669 0.2748619), wk = 0.0032468 k( 150) = ( 0.0697674 0.0402803 0.2748619), wk = 0.0032468 k( 151) = ( 0.0813954 0.0469936 0.2748619), wk = 0.0032468 k( 152) = ( 0.0930233 0.0537070 0.2748619), wk = 0.0032468 k( 153) = ( 0.1046512 0.0604204 0.2748619), wk = 0.0032468 k( 154) = ( 0.1162791 0.0671338 0.2748619), wk = 0.0032468 k( 155) = ( 0.1279070 0.0738471 0.2748619), wk = 0.0032468 k( 156) = ( 0.1395349 0.0805605 0.2748619), wk = 0.0032468 k( 157) = ( 0.1511628 0.0872739 0.2748619), wk = 0.0032468 k( 158) = ( 0.1627907 0.0939873 0.2748619), wk = 0.0032468 k( 159) = ( 0.1744186 0.1007006 0.2748619), wk = 0.0032468 k( 160) = ( 0.1860465 0.1074140 0.2748619), wk = 0.0032468 k( 161) = ( 0.1976744 0.1141274 0.2748619), wk = 0.0032468 k( 162) = ( 0.2093023 0.1208408 0.2748619), wk = 0.0032468 k( 163) = ( 0.2209302 0.1275541 0.2748619), wk = 0.0032468 k( 164) = ( 0.2325581 0.1342675 0.2748619), wk = 0.0032468 k( 165) = ( 0.2441860 0.1409809 0.2748619), wk = 0.0032468 k( 166) = ( 0.2558140 0.1476943 0.2748619), wk = 0.0032468 k( 167) = ( 0.2674419 0.1544076 0.2748619), wk = 0.0032468 k( 168) = ( 0.2790698 0.1611210 0.2748619), wk = 0.0032468 k( 169) = ( 0.2906977 0.1678344 0.2748619), wk = 0.0032468 k( 170) = ( 0.3023256 0.1745478 0.2748619), wk = 0.0032468 k( 171) = ( 0.3139535 0.1812611 0.2748619), wk = 0.0032468 k( 172) = ( 0.3255814 0.1879745 0.2748619), wk = 0.0032468 k( 173) = ( 0.3372093 0.1946879 0.2748619), wk = 0.0032468 k( 174) = ( 0.3488372 0.2014013 0.2748619), wk = 0.0032468 k( 175) = ( 0.3604651 0.2081146 0.2748619), wk = 0.0032468 k( 176) = ( 0.3720930 0.2148280 0.2748619), wk = 0.0032468 k( 177) = ( 0.3837209 0.2215414 0.2748619), wk = 0.0032468 k( 178) = ( 0.3953488 0.2282548 0.2748619), wk = 0.0032468 k( 179) = ( 0.4069767 0.2349681 0.2748619), wk = 0.0032468 k( 180) = ( 0.4186047 0.2416815 0.2748619), wk = 0.0032468 k( 181) = ( 0.4302326 0.2483949 0.2748619), wk = 0.0032468 k( 182) = ( 0.4418605 0.2551083 0.2748619), wk = 0.0032468 k( 183) = ( 0.4534884 0.2618216 0.2748619), wk = 0.0032468 k( 184) = ( 0.4651163 0.2685350 0.2748619), wk = 0.0032468 k( 185) = ( 0.4767442 0.2752484 0.2748619), wk = 0.0032468 k( 186) = ( 0.4883721 0.2819618 0.2748619), wk = 0.0032468 k( 187) = ( 0.5000000 0.2886751 0.2748619), wk = 0.0032468 k( 188) = ( 0.5000000 0.2886751 0.2748619), wk = 0.0032468 k( 189) = ( 0.4933333 0.3002221 0.2748619), wk = 0.0032468 k( 190) = ( 0.4866667 0.3117692 0.2748619), wk = 0.0032468 k( 191) = ( 0.4800000 0.3233162 0.2748619), wk = 0.0032468 k( 192) = ( 0.4733333 0.3348632 0.2748619), wk = 0.0032468 k( 193) = ( 0.4666667 0.3464102 0.2748619), wk = 0.0032468 k( 194) = ( 0.4600000 0.3579572 0.2748619), wk = 0.0032468 k( 195) = ( 0.4533333 0.3695042 0.2748619), wk = 0.0032468 k( 196) = ( 0.4466667 0.3810512 0.2748619), wk = 0.0032468 k( 197) = ( 0.4400000 0.3925982 0.2748619), wk = 0.0032468 k( 198) = ( 0.4333333 0.4041452 0.2748619), wk = 0.0032468 k( 199) = ( 0.4266667 0.4156922 0.2748619), wk = 0.0032468 k( 200) = ( 0.4200000 0.4272392 0.2748619), wk = 0.0032468 k( 201) = ( 0.4133333 0.4387862 0.2748619), wk = 0.0032468 k( 202) = ( 0.4066667 0.4503332 0.2748619), wk = 0.0032468 k( 203) = ( 0.4000000 0.4618802 0.2748619), wk = 0.0032468 k( 204) = ( 0.3933333 0.4734272 0.2748619), wk = 0.0032468 k( 205) = ( 0.3866667 0.4849742 0.2748619), wk = 0.0032468 k( 206) = ( 0.3800000 0.4965212 0.2748619), wk = 0.0032468 k( 207) = ( 0.3733333 0.5080682 0.2748619), wk = 0.0032468 k( 208) = ( 0.3666667 0.5196152 0.2748619), wk = 0.0032468 k( 209) = ( 0.3600000 0.5311622 0.2748619), wk = 0.0032468 k( 210) = ( 0.3533333 0.5427092 0.2748619), wk = 0.0032468 k( 211) = ( 0.3466667 0.5542563 0.2748619), wk = 0.0032468 k( 212) = ( 0.3400000 0.5658033 0.2748619), wk = 0.0032468 k( 213) = ( 0.3333333 0.5773503 0.2748619), wk = 0.0032468 k( 214) = ( 0.3333333 0.5773503 0.2748619), wk = 0.0032468 k( 215) = ( 0.3266667 0.5658033 0.2748619), wk = 0.0032468 k( 216) = ( 0.3200000 0.5542563 0.2748619), wk = 0.0032468 k( 217) = ( 0.3133333 0.5427092 0.2748619), wk = 0.0032468 k( 218) = ( 0.3066667 0.5311623 0.2748619), wk = 0.0032468 k( 219) = ( 0.3000000 0.5196152 0.2748619), wk = 0.0032468 k( 220) = ( 0.2933333 0.5080682 0.2748619), wk = 0.0032468 k( 221) = ( 0.2866667 0.4965212 0.2748619), wk = 0.0032468 k( 222) = ( 0.2800000 0.4849742 0.2748619), wk = 0.0032468 k( 223) = ( 0.2733333 0.4734272 0.2748619), wk = 0.0032468 k( 224) = ( 0.2666667 0.4618802 0.2748619), wk = 0.0032468 k( 225) = ( 0.2600000 0.4503332 0.2748619), wk = 0.0032468 k( 226) = ( 0.2533333 0.4387862 0.2748619), wk = 0.0032468 k( 227) = ( 0.2466667 0.4272392 0.2748619), wk = 0.0032468 k( 228) = ( 0.2400000 0.4156922 0.2748619), wk = 0.0032468 k( 229) = ( 0.2333333 0.4041452 0.2748619), wk = 0.0032468 k( 230) = ( 0.2266667 0.3925982 0.2748619), wk = 0.0032468 k( 231) = ( 0.2200000 0.3810512 0.2748619), wk = 0.0032468 k( 232) = ( 0.2133333 0.3695042 0.2748619), wk = 0.0032468 k( 233) = ( 0.2066667 0.3579572 0.2748619), wk = 0.0032468 k( 234) = ( 0.2000000 0.3464102 0.2748619), wk = 0.0032468 k( 235) = ( 0.1933333 0.3348632 0.2748619), wk = 0.0032468 k( 236) = ( 0.1866667 0.3233162 0.2748619), wk = 0.0032468 k( 237) = ( 0.1800000 0.3117691 0.2748619), wk = 0.0032468 k( 238) = ( 0.1733333 0.3002221 0.2748619), wk = 0.0032468 k( 239) = ( 0.1666667 0.2886751 0.2748619), wk = 0.0032468 k( 240) = ( 0.1600000 0.2771281 0.2748619), wk = 0.0032468 k( 241) = ( 0.1533333 0.2655811 0.2748619), wk = 0.0032468 k( 242) = ( 0.1466667 0.2540341 0.2748619), wk = 0.0032468 k( 243) = ( 0.1400000 0.2424871 0.2748619), wk = 0.0032468 k( 244) = ( 0.1333333 0.2309401 0.2748619), wk = 0.0032468 k( 245) = ( 0.1266667 0.2193931 0.2748619), wk = 0.0032468 k( 246) = ( 0.1200000 0.2078461 0.2748619), wk = 0.0032468 k( 247) = ( 0.1133333 0.1962991 0.2748619), wk = 0.0032468 k( 248) = ( 0.1066667 0.1847521 0.2748619), wk = 0.0032468 k( 249) = ( 0.1000000 0.1732051 0.2748619), wk = 0.0032468 k( 250) = ( 0.0933333 0.1616581 0.2748619), wk = 0.0032468 k( 251) = ( 0.0866667 0.1501111 0.2748619), wk = 0.0032468 k( 252) = ( 0.0800000 0.1385641 0.2748619), wk = 0.0032468 k( 253) = ( 0.0733333 0.1270171 0.2748619), wk = 0.0032468 k( 254) = ( 0.0666667 0.1154701 0.2748619), wk = 0.0032468 k( 255) = ( 0.0600000 0.1039230 0.2748619), wk = 0.0032468 k( 256) = ( 0.0533333 0.0923760 0.2748619), wk = 0.0032468 k( 257) = ( 0.0466667 0.0808290 0.2748619), wk = 0.0032468 k( 258) = ( 0.0400000 0.0692820 0.2748619), wk = 0.0032468 k( 259) = ( 0.0333333 0.0577350 0.2748619), wk = 0.0032468 k( 260) = ( 0.0266667 0.0461880 0.2748619), wk = 0.0032468 k( 261) = ( 0.0200000 0.0346410 0.2748619), wk = 0.0032468 k( 262) = ( 0.0133333 0.0230940 0.2748619), wk = 0.0032468 k( 263) = ( 0.0066667 0.0115470 0.2748619), wk = 0.0032468 k( 264) = ( 0.0000000 0.0000000 0.2748619), wk = 0.0032468 k( 265) = ( 0.5000000 0.2886751 0.2748619), wk = 0.0032468 k( 266) = ( 0.5000000 0.2886751 0.2617733), wk = 0.0032468 k( 267) = ( 0.5000000 0.2886751 0.2486846), wk = 0.0032468 k( 268) = ( 0.5000000 0.2886751 0.2355959), wk = 0.0032468 k( 269) = ( 0.5000000 0.2886751 0.2225073), wk = 0.0032468 k( 270) = ( 0.5000000 0.2886751 0.2094186), wk = 0.0032468 k( 271) = ( 0.5000000 0.2886751 0.1963299), wk = 0.0032468 k( 272) = ( 0.5000000 0.2886751 0.1832413), wk = 0.0032468 k( 273) = ( 0.5000000 0.2886751 0.1701526), wk = 0.0032468 k( 274) = ( 0.5000000 0.2886751 0.1570640), wk = 0.0032468 k( 275) = ( 0.5000000 0.2886751 0.1439753), wk = 0.0032468 k( 276) = ( 0.5000000 0.2886751 0.1308866), wk = 0.0032468 k( 277) = ( 0.5000000 0.2886751 0.1177980), wk = 0.0032468 k( 278) = ( 0.5000000 0.2886751 0.1047093), wk = 0.0032468 k( 279) = ( 0.5000000 0.2886751 0.0916206), wk = 0.0032468 k( 280) = ( 0.5000000 0.2886751 0.0785320), wk = 0.0032468 k( 281) = ( 0.5000000 0.2886751 0.0654433), wk = 0.0032468 k( 282) = ( 0.5000000 0.2886751 0.0523547), wk = 0.0032468 k( 283) = ( 0.5000000 0.2886751 0.0392660), wk = 0.0032468 k( 284) = ( 0.5000000 0.2886751 0.0261773), wk = 0.0032468 k( 285) = ( 0.5000000 0.2886751 0.0130887), wk = 0.0032468 k( 286) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0032468 k( 287) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0032468 k( 288) = ( 0.3333333 0.5773503 0.0130887), wk = 0.0032468 k( 289) = ( 0.3333333 0.5773503 0.0261773), wk = 0.0032468 k( 290) = ( 0.3333333 0.5773503 0.0392660), wk = 0.0032468 k( 291) = ( 0.3333333 0.5773503 0.0523547), wk = 0.0032468 k( 292) = ( 0.3333333 0.5773503 0.0654433), wk = 0.0032468 k( 293) = ( 0.3333333 0.5773503 0.0785320), wk = 0.0032468 k( 294) = ( 0.3333333 0.5773503 0.0916206), wk = 0.0032468 k( 295) = ( 0.3333333 0.5773503 0.1047093), wk = 0.0032468 k( 296) = ( 0.3333333 0.5773503 0.1177980), wk = 0.0032468 k( 297) = ( 0.3333333 0.5773503 0.1308866), wk = 0.0032468 k( 298) = ( 0.3333333 0.5773503 0.1439753), wk = 0.0032468 k( 299) = ( 0.3333333 0.5773503 0.1570640), wk = 0.0032468 k( 300) = ( 0.3333333 0.5773503 0.1701526), wk = 0.0032468 k( 301) = ( 0.3333333 0.5773503 0.1832413), wk = 0.0032468 k( 302) = ( 0.3333333 0.5773503 0.1963299), wk = 0.0032468 k( 303) = ( 0.3333333 0.5773503 0.2094186), wk = 0.0032468 k( 304) = ( 0.3333333 0.5773503 0.2225073), wk = 0.0032468 k( 305) = ( 0.3333333 0.5773503 0.2355959), wk = 0.0032468 k( 306) = ( 0.3333333 0.5773503 0.2486846), wk = 0.0032468 k( 307) = ( 0.3333333 0.5773503 0.2617733), wk = 0.0032468 k( 308) = ( 0.3333333 0.5773503 0.2748619), wk = 0.0032468 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 2) = ( 0.0116279 -0.0000000 0.0000000), wk = 0.0032468 k( 3) = ( 0.0232558 -0.0000000 0.0000000), wk = 0.0032468 k( 4) = ( 0.0348837 0.0000000 0.0000000), wk = 0.0032468 k( 5) = ( 0.0465116 -0.0000000 0.0000000), wk = 0.0032468 k( 6) = ( 0.0581395 -0.0000000 -0.0000000), wk = 0.0032468 k( 7) = ( 0.0697674 0.0000000 0.0000000), wk = 0.0032468 k( 8) = ( 0.0813954 -0.0000000 0.0000000), wk = 0.0032468 k( 9) = ( 0.0930233 -0.0000000 0.0000000), wk = 0.0032468 k( 10) = ( 0.1046512 -0.0000000 0.0000000), wk = 0.0032468 k( 11) = ( 0.1162791 -0.0000000 0.0000000), wk = 0.0032468 k( 12) = ( 0.1279070 0.0000000 0.0000000), wk = 0.0032468 k( 13) = ( 0.1395349 0.0000000 0.0000000), wk = 0.0032468 k( 14) = ( 0.1511628 0.0000000 0.0000000), wk = 0.0032468 k( 15) = ( 0.1627907 -0.0000000 0.0000000), wk = 0.0032468 k( 16) = ( 0.1744186 -0.0000000 0.0000000), wk = 0.0032468 k( 17) = ( 0.1860465 -0.0000000 0.0000000), wk = 0.0032468 k( 18) = ( 0.1976744 0.0000000 0.0000000), wk = 0.0032468 k( 19) = ( 0.2093023 -0.0000000 0.0000000), wk = 0.0032468 k( 20) = ( 0.2209302 0.0000000 0.0000000), wk = 0.0032468 k( 21) = ( 0.2325581 -0.0000000 0.0000000), wk = 0.0032468 k( 22) = ( 0.2441860 -0.0000000 0.0000000), wk = 0.0032468 k( 23) = ( 0.2558140 0.0000000 0.0000000), wk = 0.0032468 k( 24) = ( 0.2674419 0.0000000 0.0000000), wk = 0.0032468 k( 25) = ( 0.2790698 -0.0000000 -0.0000000), wk = 0.0032468 k( 26) = ( 0.2906977 -0.0000000 0.0000000), wk = 0.0032468 k( 27) = ( 0.3023256 0.0000000 0.0000000), wk = 0.0032468 k( 28) = ( 0.3139535 0.0000000 0.0000000), wk = 0.0032468 k( 29) = ( 0.3255814 -0.0000000 0.0000000), wk = 0.0032468 k( 30) = ( 0.3372093 -0.0000000 0.0000000), wk = 0.0032468 k( 31) = ( 0.3488372 -0.0000000 0.0000000), wk = 0.0032468 k( 32) = ( 0.3604651 0.0000000 0.0000000), wk = 0.0032468 k( 33) = ( 0.3720930 -0.0000000 0.0000000), wk = 0.0032468 k( 34) = ( 0.3837209 0.0000000 0.0000000), wk = 0.0032468 k( 35) = ( 0.3953488 0.0000000 0.0000000), wk = 0.0032468 k( 36) = ( 0.4069767 0.0000000 0.0000000), wk = 0.0032468 k( 37) = ( 0.4186047 0.0000000 0.0000000), wk = 0.0032468 k( 38) = ( 0.4302326 -0.0000000 0.0000000), wk = 0.0032468 k( 39) = ( 0.4418605 0.0000000 0.0000000), wk = 0.0032468 k( 40) = ( 0.4534884 -0.0000000 0.0000000), wk = 0.0032468 k( 41) = ( 0.4651163 -0.0000000 0.0000000), wk = 0.0032468 k( 42) = ( 0.4767442 -0.0000000 -0.0000000), wk = 0.0032468 k( 43) = ( 0.4883721 -0.0000000 0.0000000), wk = 0.0032468 k( 44) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0032468 k( 45) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0032468 k( 46) = ( 0.4933333 0.0133333 0.0000000), wk = 0.0032468 k( 47) = ( 0.4866667 0.0266667 0.0000000), wk = 0.0032468 k( 48) = ( 0.4800000 0.0400000 0.0000000), wk = 0.0032468 k( 49) = ( 0.4733333 0.0533333 0.0000000), wk = 0.0032468 k( 50) = ( 0.4666667 0.0666667 0.0000000), wk = 0.0032468 k( 51) = ( 0.4600000 0.0800000 0.0000000), wk = 0.0032468 k( 52) = ( 0.4533333 0.0933333 0.0000000), wk = 0.0032468 k( 53) = ( 0.4466667 0.1066667 0.0000000), wk = 0.0032468 k( 54) = ( 0.4400000 0.1200000 0.0000000), wk = 0.0032468 k( 55) = ( 0.4333333 0.1333333 0.0000000), wk = 0.0032468 k( 56) = ( 0.4266667 0.1466667 0.0000000), wk = 0.0032468 k( 57) = ( 0.4200000 0.1600000 0.0000000), wk = 0.0032468 k( 58) = ( 0.4133333 0.1733333 0.0000000), wk = 0.0032468 k( 59) = ( 0.4066667 0.1866667 0.0000000), wk = 0.0032468 k( 60) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0032468 k( 61) = ( 0.3933333 0.2133333 0.0000000), wk = 0.0032468 k( 62) = ( 0.3866667 0.2266667 0.0000000), wk = 0.0032468 k( 63) = ( 0.3800000 0.2400000 0.0000000), wk = 0.0032468 k( 64) = ( 0.3733333 0.2533333 0.0000000), wk = 0.0032468 k( 65) = ( 0.3666667 0.2666667 0.0000000), wk = 0.0032468 k( 66) = ( 0.3600000 0.2800000 0.0000000), wk = 0.0032468 k( 67) = ( 0.3533333 0.2933333 0.0000000), wk = 0.0032468 k( 68) = ( 0.3466667 0.3066667 0.0000000), wk = 0.0032468 k( 69) = ( 0.3400000 0.3200000 0.0000000), wk = 0.0032468 k( 70) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0032468 k( 71) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0032468 k( 72) = ( 0.3266667 0.3266667 0.0000000), wk = 0.0032468 k( 73) = ( 0.3200000 0.3200000 0.0000000), wk = 0.0032468 k( 74) = ( 0.3133333 0.3133333 0.0000000), wk = 0.0032468 k( 75) = ( 0.3066667 0.3066667 0.0000000), wk = 0.0032468 k( 76) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0032468 k( 77) = ( 0.2933333 0.2933333 0.0000000), wk = 0.0032468 k( 78) = ( 0.2866667 0.2866667 0.0000000), wk = 0.0032468 k( 79) = ( 0.2800000 0.2800000 0.0000000), wk = 0.0032468 k( 80) = ( 0.2733333 0.2733333 0.0000000), wk = 0.0032468 k( 81) = ( 0.2666667 0.2666667 -0.0000000), wk = 0.0032468 k( 82) = ( 0.2600000 0.2600000 0.0000000), wk = 0.0032468 k( 83) = ( 0.2533333 0.2533333 0.0000000), wk = 0.0032468 k( 84) = ( 0.2466667 0.2466667 -0.0000000), wk = 0.0032468 k( 85) = ( 0.2400000 0.2400000 -0.0000000), wk = 0.0032468 k( 86) = ( 0.2333333 0.2333333 0.0000000), wk = 0.0032468 k( 87) = ( 0.2266667 0.2266667 0.0000000), wk = 0.0032468 k( 88) = ( 0.2200000 0.2200000 0.0000000), wk = 0.0032468 k( 89) = ( 0.2133333 0.2133333 0.0000000), wk = 0.0032468 k( 90) = ( 0.2066667 0.2066667 0.0000000), wk = 0.0032468 k( 91) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0032468 k( 92) = ( 0.1933333 0.1933333 -0.0000000), wk = 0.0032468 k( 93) = ( 0.1866667 0.1866667 -0.0000000), wk = 0.0032468 k( 94) = ( 0.1800000 0.1800000 -0.0000000), wk = 0.0032468 k( 95) = ( 0.1733333 0.1733333 0.0000000), wk = 0.0032468 k( 96) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0032468 k( 97) = ( 0.1600000 0.1600000 0.0000000), wk = 0.0032468 k( 98) = ( 0.1533333 0.1533333 0.0000000), wk = 0.0032468 k( 99) = ( 0.1466667 0.1466667 0.0000000), wk = 0.0032468 k( 100) = ( 0.1400000 0.1400000 0.0000000), wk = 0.0032468 k( 101) = ( 0.1333333 0.1333333 0.0000000), wk = 0.0032468 k( 102) = ( 0.1266667 0.1266667 -0.0000000), wk = 0.0032468 k( 103) = ( 0.1200000 0.1200000 -0.0000000), wk = 0.0032468 k( 104) = ( 0.1133333 0.1133333 -0.0000000), wk = 0.0032468 k( 105) = ( 0.1066667 0.1066667 0.0000000), wk = 0.0032468 k( 106) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0032468 k( 107) = ( 0.0933333 0.0933333 0.0000000), wk = 0.0032468 k( 108) = ( 0.0866667 0.0866667 -0.0000000), wk = 0.0032468 k( 109) = ( 0.0800000 0.0800000 0.0000000), wk = 0.0032468 k( 110) = ( 0.0733333 0.0733333 -0.0000000), wk = 0.0032468 k( 111) = ( 0.0666667 0.0666667 0.0000000), wk = 0.0032468 k( 112) = ( 0.0600000 0.0600000 -0.0000000), wk = 0.0032468 k( 113) = ( 0.0533333 0.0533333 0.0000000), wk = 0.0032468 k( 114) = ( 0.0466667 0.0466667 0.0000000), wk = 0.0032468 k( 115) = ( 0.0400000 0.0400000 0.0000000), wk = 0.0032468 k( 116) = ( 0.0333333 0.0333333 0.0000000), wk = 0.0032468 k( 117) = ( 0.0266667 0.0266667 0.0000000), wk = 0.0032468 k( 118) = ( 0.0200000 0.0200000 0.0000000), wk = 0.0032468 k( 119) = ( 0.0133333 0.0133333 0.0000000), wk = 0.0032468 k( 120) = ( 0.0066667 0.0066667 0.0000000), wk = 0.0032468 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 122) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 123) = ( 0.0000000 0.0000000 0.0238095), wk = 0.0032468 k( 124) = ( 0.0000000 0.0000000 0.0476191), wk = 0.0032468 k( 125) = ( 0.0000000 0.0000000 0.0714286), wk = 0.0032468 k( 126) = ( 0.0000000 0.0000000 0.0952381), wk = 0.0032468 k( 127) = ( 0.0000000 0.0000000 0.1190476), wk = 0.0032468 k( 128) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0032468 k( 129) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0032468 k( 130) = ( 0.0000000 0.0000000 0.1904762), wk = 0.0032468 k( 131) = ( 0.0000000 0.0000000 0.2142857), wk = 0.0032468 k( 132) = ( 0.0000000 0.0000000 0.2380952), wk = 0.0032468 k( 133) = ( 0.0000000 0.0000000 0.2619048), wk = 0.0032468 k( 134) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0032468 k( 135) = ( 0.0000000 0.0000000 0.3095238), wk = 0.0032468 k( 136) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0032468 k( 137) = ( 0.0000000 0.0000000 0.3571429), wk = 0.0032468 k( 138) = ( 0.0000000 0.0000000 0.3809524), wk = 0.0032468 k( 139) = ( 0.0000000 0.0000000 0.4047619), wk = 0.0032468 k( 140) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0032468 k( 141) = ( 0.0000000 0.0000000 0.4523810), wk = 0.0032468 k( 142) = ( 0.0000000 0.0000000 0.4761905), wk = 0.0032468 k( 143) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032468 k( 144) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032468 k( 145) = ( 0.0116279 -0.0000000 0.5000000), wk = 0.0032468 k( 146) = ( 0.0232558 -0.0000000 0.5000000), wk = 0.0032468 k( 147) = ( 0.0348837 0.0000000 0.5000000), wk = 0.0032468 k( 148) = ( 0.0465116 -0.0000000 0.5000000), wk = 0.0032468 k( 149) = ( 0.0581395 -0.0000000 0.5000000), wk = 0.0032468 k( 150) = ( 0.0697674 0.0000000 0.5000000), wk = 0.0032468 k( 151) = ( 0.0813954 -0.0000000 0.5000000), wk = 0.0032468 k( 152) = ( 0.0930233 -0.0000000 0.5000000), wk = 0.0032468 k( 153) = ( 0.1046512 -0.0000000 0.5000000), wk = 0.0032468 k( 154) = ( 0.1162791 -0.0000000 0.5000000), wk = 0.0032468 k( 155) = ( 0.1279070 0.0000000 0.5000000), wk = 0.0032468 k( 156) = ( 0.1395349 0.0000000 0.5000000), wk = 0.0032468 k( 157) = ( 0.1511628 0.0000000 0.5000000), wk = 0.0032468 k( 158) = ( 0.1627907 -0.0000000 0.5000000), wk = 0.0032468 k( 159) = ( 0.1744186 -0.0000000 0.5000000), wk = 0.0032468 k( 160) = ( 0.1860465 -0.0000000 0.5000000), wk = 0.0032468 k( 161) = ( 0.1976744 0.0000000 0.5000000), wk = 0.0032468 k( 162) = ( 0.2093023 -0.0000000 0.5000000), wk = 0.0032468 k( 163) = ( 0.2209302 0.0000000 0.5000000), wk = 0.0032468 k( 164) = ( 0.2325581 -0.0000000 0.5000000), wk = 0.0032468 k( 165) = ( 0.2441860 -0.0000000 0.5000000), wk = 0.0032468 k( 166) = ( 0.2558140 0.0000000 0.5000000), wk = 0.0032468 k( 167) = ( 0.2674419 0.0000000 0.5000000), wk = 0.0032468 k( 168) = ( 0.2790698 -0.0000000 0.5000000), wk = 0.0032468 k( 169) = ( 0.2906977 -0.0000000 0.5000000), wk = 0.0032468 k( 170) = ( 0.3023256 0.0000000 0.5000000), wk = 0.0032468 k( 171) = ( 0.3139535 0.0000000 0.5000000), wk = 0.0032468 k( 172) = ( 0.3255814 -0.0000000 0.5000000), wk = 0.0032468 k( 173) = ( 0.3372093 -0.0000000 0.5000000), wk = 0.0032468 k( 174) = ( 0.3488372 -0.0000000 0.5000000), wk = 0.0032468 k( 175) = ( 0.3604651 0.0000000 0.5000000), wk = 0.0032468 k( 176) = ( 0.3720930 -0.0000000 0.5000000), wk = 0.0032468 k( 177) = ( 0.3837209 0.0000000 0.5000000), wk = 0.0032468 k( 178) = ( 0.3953488 0.0000000 0.5000000), wk = 0.0032468 k( 179) = ( 0.4069767 0.0000000 0.5000000), wk = 0.0032468 k( 180) = ( 0.4186047 0.0000000 0.5000000), wk = 0.0032468 k( 181) = ( 0.4302326 -0.0000000 0.5000000), wk = 0.0032468 k( 182) = ( 0.4418605 0.0000000 0.5000000), wk = 0.0032468 k( 183) = ( 0.4534884 -0.0000000 0.5000000), wk = 0.0032468 k( 184) = ( 0.4651163 -0.0000000 0.5000000), wk = 0.0032468 k( 185) = ( 0.4767442 -0.0000000 0.5000000), wk = 0.0032468 k( 186) = ( 0.4883721 -0.0000000 0.5000000), wk = 0.0032468 k( 187) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032468 k( 188) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032468 k( 189) = ( 0.4933333 0.0133333 0.5000000), wk = 0.0032468 k( 190) = ( 0.4866667 0.0266667 0.5000000), wk = 0.0032468 k( 191) = ( 0.4800000 0.0400000 0.5000000), wk = 0.0032468 k( 192) = ( 0.4733333 0.0533333 0.5000000), wk = 0.0032468 k( 193) = ( 0.4666667 0.0666667 0.5000000), wk = 0.0032468 k( 194) = ( 0.4600000 0.0800000 0.5000000), wk = 0.0032468 k( 195) = ( 0.4533333 0.0933333 0.5000000), wk = 0.0032468 k( 196) = ( 0.4466667 0.1066667 0.5000000), wk = 0.0032468 k( 197) = ( 0.4400000 0.1200000 0.5000000), wk = 0.0032468 k( 198) = ( 0.4333333 0.1333333 0.5000000), wk = 0.0032468 k( 199) = ( 0.4266667 0.1466667 0.5000000), wk = 0.0032468 k( 200) = ( 0.4200000 0.1600000 0.5000000), wk = 0.0032468 k( 201) = ( 0.4133333 0.1733333 0.5000000), wk = 0.0032468 k( 202) = ( 0.4066667 0.1866667 0.5000000), wk = 0.0032468 k( 203) = ( 0.4000000 0.2000000 0.5000000), wk = 0.0032468 k( 204) = ( 0.3933333 0.2133333 0.5000000), wk = 0.0032468 k( 205) = ( 0.3866667 0.2266667 0.5000000), wk = 0.0032468 k( 206) = ( 0.3800000 0.2400000 0.5000000), wk = 0.0032468 k( 207) = ( 0.3733333 0.2533333 0.5000000), wk = 0.0032468 k( 208) = ( 0.3666667 0.2666667 0.5000000), wk = 0.0032468 k( 209) = ( 0.3600000 0.2800000 0.5000000), wk = 0.0032468 k( 210) = ( 0.3533333 0.2933333 0.5000000), wk = 0.0032468 k( 211) = ( 0.3466667 0.3066667 0.5000000), wk = 0.0032468 k( 212) = ( 0.3400000 0.3200000 0.5000000), wk = 0.0032468 k( 213) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0032468 k( 214) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0032468 k( 215) = ( 0.3266667 0.3266667 0.5000000), wk = 0.0032468 k( 216) = ( 0.3200000 0.3200000 0.5000000), wk = 0.0032468 k( 217) = ( 0.3133333 0.3133333 0.5000000), wk = 0.0032468 k( 218) = ( 0.3066667 0.3066667 0.5000000), wk = 0.0032468 k( 219) = ( 0.3000000 0.3000000 0.5000000), wk = 0.0032468 k( 220) = ( 0.2933333 0.2933333 0.5000000), wk = 0.0032468 k( 221) = ( 0.2866667 0.2866667 0.5000000), wk = 0.0032468 k( 222) = ( 0.2800000 0.2800000 0.5000000), wk = 0.0032468 k( 223) = ( 0.2733333 0.2733333 0.5000000), wk = 0.0032468 k( 224) = ( 0.2666667 0.2666667 0.5000000), wk = 0.0032468 k( 225) = ( 0.2600000 0.2600000 0.5000000), wk = 0.0032468 k( 226) = ( 0.2533333 0.2533333 0.5000000), wk = 0.0032468 k( 227) = ( 0.2466667 0.2466667 0.5000000), wk = 0.0032468 k( 228) = ( 0.2400000 0.2400000 0.5000000), wk = 0.0032468 k( 229) = ( 0.2333333 0.2333333 0.5000000), wk = 0.0032468 k( 230) = ( 0.2266667 0.2266667 0.5000000), wk = 0.0032468 k( 231) = ( 0.2200000 0.2200000 0.5000000), wk = 0.0032468 k( 232) = ( 0.2133333 0.2133333 0.5000000), wk = 0.0032468 k( 233) = ( 0.2066667 0.2066667 0.5000000), wk = 0.0032468 k( 234) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0032468 k( 235) = ( 0.1933333 0.1933333 0.5000000), wk = 0.0032468 k( 236) = ( 0.1866667 0.1866667 0.5000000), wk = 0.0032468 k( 237) = ( 0.1800000 0.1800000 0.5000000), wk = 0.0032468 k( 238) = ( 0.1733333 0.1733333 0.5000000), wk = 0.0032468 k( 239) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0032468 k( 240) = ( 0.1600000 0.1600000 0.5000000), wk = 0.0032468 k( 241) = ( 0.1533333 0.1533333 0.5000000), wk = 0.0032468 k( 242) = ( 0.1466667 0.1466667 0.5000000), wk = 0.0032468 k( 243) = ( 0.1400000 0.1400000 0.5000000), wk = 0.0032468 k( 244) = ( 0.1333333 0.1333333 0.5000000), wk = 0.0032468 k( 245) = ( 0.1266667 0.1266667 0.5000000), wk = 0.0032468 k( 246) = ( 0.1200000 0.1200000 0.5000000), wk = 0.0032468 k( 247) = ( 0.1133333 0.1133333 0.5000000), wk = 0.0032468 k( 248) = ( 0.1066667 0.1066667 0.5000000), wk = 0.0032468 k( 249) = ( 0.1000000 0.1000000 0.5000000), wk = 0.0032468 k( 250) = ( 0.0933333 0.0933333 0.5000000), wk = 0.0032468 k( 251) = ( 0.0866667 0.0866667 0.5000000), wk = 0.0032468 k( 252) = ( 0.0800000 0.0800000 0.5000000), wk = 0.0032468 k( 253) = ( 0.0733333 0.0733333 0.5000000), wk = 0.0032468 k( 254) = ( 0.0666667 0.0666667 0.5000000), wk = 0.0032468 k( 255) = ( 0.0600000 0.0600000 0.5000000), wk = 0.0032468 k( 256) = ( 0.0533333 0.0533333 0.5000000), wk = 0.0032468 k( 257) = ( 0.0466667 0.0466667 0.5000000), wk = 0.0032468 k( 258) = ( 0.0400000 0.0400000 0.5000000), wk = 0.0032468 k( 259) = ( 0.0333333 0.0333333 0.5000000), wk = 0.0032468 k( 260) = ( 0.0266667 0.0266667 0.5000000), wk = 0.0032468 k( 261) = ( 0.0200000 0.0200000 0.5000000), wk = 0.0032468 k( 262) = ( 0.0133333 0.0133333 0.5000000), wk = 0.0032468 k( 263) = ( 0.0066667 0.0066667 0.5000000), wk = 0.0032468 k( 264) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032468 k( 265) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032468 k( 266) = ( 0.5000000 0.0000000 0.4761905), wk = 0.0032468 k( 267) = ( 0.5000000 0.0000000 0.4523810), wk = 0.0032468 k( 268) = ( 0.5000000 0.0000000 0.4285714), wk = 0.0032468 k( 269) = ( 0.5000000 0.0000000 0.4047619), wk = 0.0032468 k( 270) = ( 0.5000000 0.0000000 0.3809524), wk = 0.0032468 k( 271) = ( 0.5000000 0.0000000 0.3571429), wk = 0.0032468 k( 272) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0032468 k( 273) = ( 0.5000000 0.0000000 0.3095238), wk = 0.0032468 k( 274) = ( 0.5000000 0.0000000 0.2857143), wk = 0.0032468 k( 275) = ( 0.5000000 0.0000000 0.2619048), wk = 0.0032468 k( 276) = ( 0.5000000 0.0000000 0.2380952), wk = 0.0032468 k( 277) = ( 0.5000000 0.0000000 0.2142857), wk = 0.0032468 k( 278) = ( 0.5000000 0.0000000 0.1904762), wk = 0.0032468 k( 279) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0032468 k( 280) = ( 0.5000000 0.0000000 0.1428571), wk = 0.0032468 k( 281) = ( 0.5000000 0.0000000 0.1190476), wk = 0.0032468 k( 282) = ( 0.5000000 0.0000000 0.0952381), wk = 0.0032468 k( 283) = ( 0.5000000 0.0000000 0.0714286), wk = 0.0032468 k( 284) = ( 0.5000000 0.0000000 0.0476191), wk = 0.0032468 k( 285) = ( 0.5000000 0.0000000 0.0238095), wk = 0.0032468 k( 286) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0032468 k( 287) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0032468 k( 288) = ( 0.3333333 0.3333333 0.0238095), wk = 0.0032468 k( 289) = ( 0.3333333 0.3333333 0.0476191), wk = 0.0032468 k( 290) = ( 0.3333333 0.3333333 0.0714286), wk = 0.0032468 k( 291) = ( 0.3333333 0.3333333 0.0952381), wk = 0.0032468 k( 292) = ( 0.3333333 0.3333333 0.1190476), wk = 0.0032468 k( 293) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0032468 k( 294) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0032468 k( 295) = ( 0.3333333 0.3333333 0.1904762), wk = 0.0032468 k( 296) = ( 0.3333333 0.3333333 0.2142857), wk = 0.0032468 k( 297) = ( 0.3333333 0.3333333 0.2380952), wk = 0.0032468 k( 298) = ( 0.3333333 0.3333333 0.2619048), wk = 0.0032468 k( 299) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0032468 k( 300) = ( 0.3333333 0.3333333 0.3095238), wk = 0.0032468 k( 301) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0032468 k( 302) = ( 0.3333333 0.3333333 0.3571429), wk = 0.0032468 k( 303) = ( 0.3333333 0.3333333 0.3809524), wk = 0.0032468 k( 304) = ( 0.3333333 0.3333333 0.4047619), wk = 0.0032468 k( 305) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0032468 k( 306) = ( 0.3333333 0.3333333 0.4523810), wk = 0.0032468 k( 307) = ( 0.3333333 0.3333333 0.4761905), wk = 0.0032468 k( 308) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0032468 Dense grid: 59157 G-vectors FFT dimensions: ( 45, 45, 75) Smooth grid: 34593 G-vectors FFT dimensions: ( 36, 36, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 136, 38) NL pseudopotentials 0.11 Mb ( 68, 108) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 822) G-vector shells 0.00 Mb ( 383) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 136, 152) Each subspace H/S matrix 0.01 Mb ( 25, 25) Each matrix 0.13 Mb ( 108, 2, 38) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./Sr2H3I.save/charge-density.dat Starting wfc are 46 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.2 secs Computing kpt #: 2 total cpu time spent up to now is 4.7 secs Computing kpt #: 3 total cpu time spent up to now is 6.1 secs Computing kpt #: 4 total cpu time spent up to now is 6.9 secs Computing kpt #: 5 total cpu time spent up to now is 7.5 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 8.9 secs Computing kpt #: 8 total cpu time spent up to now is 9.5 secs Computing kpt #: 9 total cpu time spent up to now is 10.1 secs Computing kpt #: 10 total cpu time spent up to now is 10.7 secs Computing kpt #: 11 total cpu time spent up to now is 11.4 secs Computing kpt #: 12 total cpu time spent up to now is 12.1 secs Computing kpt #: 13 total cpu time spent up to now is 12.7 secs Computing kpt #: 14 total cpu time spent up to now is 13.4 secs Computing kpt #: 15 total cpu time spent up to now is 14.0 secs Computing kpt #: 16 total cpu time spent up to now is 14.7 secs Computing kpt #: 17 total cpu time spent up to now is 15.4 secs Computing kpt #: 18 total cpu time spent up to now is 16.0 secs Computing kpt #: 19 total cpu time spent up to now is 16.6 secs Computing kpt #: 20 total cpu time spent up to now is 17.3 secs Computing kpt #: 21 total cpu time spent up to now is 17.9 secs Computing kpt #: 22 total cpu time spent up to now is 18.5 secs Computing kpt #: 23 total cpu time spent up to now is 19.6 secs Computing kpt #: 24 total cpu time spent up to now is 20.2 secs Computing kpt #: 25 total cpu time spent up to now is 21.0 secs Computing kpt #: 26 total cpu time spent up to now is 21.5 secs Computing kpt #: 27 total cpu time spent up to now is 22.2 secs Computing kpt #: 28 total cpu time spent up to now is 22.8 secs Computing kpt #: 29 total cpu time spent up to now is 23.4 secs Computing kpt #: 30 total cpu time spent up to now is 24.0 secs Computing kpt #: 31 total cpu time spent up to now is 24.6 secs Computing kpt #: 32 total cpu time spent up to now is 25.2 secs Computing kpt #: 33 total cpu time spent up to now is 25.8 secs Computing kpt #: 34 total cpu time spent up to now is 26.3 secs Computing kpt #: 35 total cpu time spent up to now is 26.8 secs Computing kpt #: 36 total cpu time spent up to now is 27.4 secs Computing kpt #: 37 total cpu time spent up to now is 28.0 secs Computing kpt #: 38 total cpu time spent up to now is 28.6 secs Computing kpt #: 39 total cpu time spent up to now is 29.2 secs Computing kpt #: 40 total cpu time spent up to now is 29.8 secs Computing kpt #: 41 total cpu time spent up to now is 30.3 secs Computing kpt #: 42 total cpu time spent up to now is 30.9 secs Computing kpt #: 43 total cpu time spent up to now is 31.5 secs Computing kpt #: 44 total cpu time spent up to now is 32.0 secs Computing kpt #: 45 total cpu time spent up to now is 32.6 secs Computing kpt #: 46 total cpu time spent up to now is 33.2 secs Computing kpt #: 47 total cpu time spent up to now is 33.8 secs Computing kpt #: 48 total cpu time spent up to now is 34.5 secs Computing kpt #: 49 total cpu time spent up to now is 35.1 secs Computing kpt #: 50 total cpu time spent up to now is 35.8 secs Computing kpt #: 51 total cpu time spent up to now is 36.4 secs Computing kpt #: 52 total cpu time spent up to now is 37.0 secs Computing kpt #: 53 total cpu time spent up to now is 38.7 secs Computing kpt #: 54 total cpu time spent up to now is 39.2 secs Computing kpt #: 55 total cpu time spent up to now is 39.9 secs Computing kpt #: 56 total cpu time spent up to now is 40.5 secs Computing kpt #: 57 total cpu time spent up to now is 41.1 secs Computing kpt #: 58 total cpu time spent up to now is 41.7 secs Computing kpt #: 59 total cpu time spent up to now is 42.4 secs Computing kpt #: 60 total cpu time spent up to now is 43.1 secs Computing kpt #: 61 total cpu time spent up to now is 43.7 secs Computing kpt #: 62 total cpu time spent up to now is 44.3 secs Computing kpt #: 63 total cpu time spent up to now is 44.9 secs Computing kpt #: 64 total cpu time spent up to now is 45.6 secs Computing kpt #: 65 total cpu time spent up to now is 46.3 secs Computing kpt #: 66 total cpu time spent up to now is 46.9 secs Computing kpt #: 67 total cpu time spent up to now is 47.4 secs Computing kpt #: 68 total cpu time spent up to now is 48.0 secs Computing kpt #: 69 total cpu time spent up to now is 48.5 secs Computing kpt #: 70 total cpu time spent up to now is 49.0 secs Computing kpt #: 71 total cpu time spent up to now is 49.5 secs Computing kpt #: 72 total cpu time spent up to now is 50.0 secs Computing kpt #: 73 total cpu time spent up to now is 50.6 secs Computing kpt #: 74 total cpu time spent up to now is 51.2 secs Computing kpt #: 75 total cpu time spent up to now is 51.8 secs Computing kpt #: 76 total cpu time spent up to now is 52.5 secs Computing kpt #: 77 total cpu time spent up to now is 53.1 secs Computing kpt #: 78 total cpu time spent up to now is 53.7 secs Computing kpt #: 79 total cpu time spent up to now is 54.3 secs Computing kpt #: 80 total cpu time spent up to now is 54.9 secs Computing kpt #: 81 total cpu time spent up to now is 56.1 secs Computing kpt #: 82 total cpu time spent up to now is 56.7 secs Computing kpt #: 83 total cpu time spent up to now is 57.3 secs Computing kpt #: 84 total cpu time spent up to now is 58.0 secs Computing kpt #: 85 total cpu time spent up to now is 58.5 secs Computing kpt #: 86 total cpu time spent up to now is 59.1 secs Computing kpt #: 87 total cpu time spent up to now is 59.6 secs Computing kpt #: 88 total cpu time spent up to now is 60.2 secs Computing kpt #: 89 total cpu time spent up to now is 60.8 secs Computing kpt #: 90 total cpu time spent up to now is 61.4 secs Computing kpt #: 91 total cpu time spent up to now is 62.0 secs Computing kpt #: 92 total cpu time spent up to now is 62.5 secs Computing kpt #: 93 total cpu time spent up to now is 63.0 secs Computing kpt #: 94 total cpu time spent up to now is 63.6 secs Computing kpt #: 95 total cpu time spent up to now is 64.2 secs Computing kpt #: 96 total cpu time spent up to now is 64.8 secs Computing kpt #: 97 total cpu time spent up to now is 65.4 secs Computing kpt #: 98 total cpu time spent up to now is 66.0 secs Computing kpt #: 99 total cpu time spent up to now is 66.5 secs Computing kpt #: 100 total cpu time spent up to now is 67.1 secs Computing kpt #: 101 total cpu time spent up to now is 67.7 secs Computing kpt #: 102 total cpu time spent up to now is 68.2 secs Computing kpt #: 103 total cpu time spent up to now is 69.5 secs Computing kpt #: 104 total cpu time spent up to now is 70.1 secs Computing kpt #: 105 total cpu time spent up to now is 70.8 secs Computing kpt #: 106 total cpu time spent up to now is 71.4 secs Computing kpt #: 107 total cpu time spent up to now is 72.1 secs Computing kpt #: 108 total cpu time spent up to now is 72.7 secs Computing kpt #: 109 total cpu time spent up to now is 73.9 secs Computing kpt #: 110 total cpu time spent up to now is 74.5 secs Computing kpt #: 111 total cpu time spent up to now is 75.2 secs Computing kpt #: 112 total cpu time spent up to now is 76.0 secs Computing kpt #: 113 total cpu time spent up to now is 76.6 secs Computing kpt #: 114 total cpu time spent up to now is 77.2 secs Computing kpt #: 115 total cpu time spent up to now is 77.9 secs Computing kpt #: 116 total cpu time spent up to now is 78.5 secs Computing kpt #: 117 total cpu time spent up to now is 79.1 secs Computing kpt #: 118 total cpu time spent up to now is 79.7 secs Computing kpt #: 119 total cpu time spent up to now is 80.3 secs Computing kpt #: 120 total cpu time spent up to now is 81.0 secs Computing kpt #: 121 total cpu time spent up to now is 81.6 secs Computing kpt #: 122 total cpu time spent up to now is 82.5 secs Computing kpt #: 123 total cpu time spent up to now is 83.2 secs Computing kpt #: 124 total cpu time spent up to now is 83.9 secs Computing kpt #: 125 total cpu time spent up to now is 84.5 secs Computing kpt #: 126 total cpu time spent up to now is 85.1 secs Computing kpt #: 127 total cpu time spent up to now is 85.8 secs Computing kpt #: 128 total cpu time spent up to now is 86.4 secs Computing kpt #: 129 total cpu time spent up to now is 87.0 secs Computing kpt #: 130 total cpu time spent up to now is 87.6 secs Computing kpt #: 131 total cpu time spent up to now is 88.3 secs Computing kpt #: 132 total cpu time spent up to now is 88.9 secs Computing kpt #: 133 total cpu time spent up to now is 89.5 secs Computing kpt #: 134 total cpu time spent up to now is 90.1 secs Computing kpt #: 135 total cpu time spent up to now is 90.8 secs Computing kpt #: 136 total cpu time spent up to now is 91.5 secs Computing kpt #: 137 total cpu time spent up to now is 92.2 secs Computing kpt #: 138 total cpu time spent up to now is 92.8 secs Computing kpt #: 139 total cpu time spent up to now is 93.4 secs Computing kpt #: 140 total cpu time spent up to now is 94.1 secs Computing kpt #: 141 total cpu time spent up to now is 94.8 secs Computing kpt #: 142 total cpu time spent up to now is 95.4 secs Computing kpt #: 143 total cpu time spent up to now is 95.9 secs Computing kpt #: 144 total cpu time spent up to now is 96.9 secs Computing kpt #: 145 total cpu time spent up to now is 97.6 secs Computing kpt #: 146 total cpu time spent up to now is 98.3 secs Computing kpt #: 147 total cpu time spent up to now is 99.0 secs Computing kpt #: 148 total cpu time spent up to now is 99.6 secs Computing kpt #: 149 total cpu time spent up to now is 100.3 secs Computing kpt #: 150 total cpu time spent up to now is 100.9 secs Computing kpt #: 151 total cpu time spent up to now is 101.5 secs Computing kpt #: 152 total cpu time spent up to now is 102.0 secs Computing kpt #: 153 total cpu time spent up to now is 102.6 secs Computing kpt #: 154 total cpu time spent up to now is 103.2 secs Computing kpt #: 155 total cpu time spent up to now is 103.8 secs Computing kpt #: 156 total cpu time spent up to now is 104.5 secs Computing kpt #: 157 total cpu time spent up to now is 105.8 secs Computing kpt #: 158 total cpu time spent up to now is 106.5 secs Computing kpt #: 159 total cpu time spent up to now is 107.2 secs Computing kpt #: 160 total cpu time spent up to now is 108.7 secs Computing kpt #: 161 total cpu time spent up to now is 109.4 secs Computing kpt #: 162 total cpu time spent up to now is 110.0 secs Computing kpt #: 163 total cpu time spent up to now is 110.7 secs Computing kpt #: 164 total cpu time spent up to now is 111.3 secs Computing kpt #: 165 total cpu time spent up to now is 111.9 secs Computing kpt #: 166 total cpu time spent up to now is 112.4 secs Computing kpt #: 167 total cpu time spent up to now is 113.0 secs Computing kpt #: 168 total cpu time spent up to now is 113.6 secs Computing kpt #: 169 total cpu time spent up to now is 114.2 secs Computing kpt #: 170 total cpu time spent up to now is 114.8 secs Computing kpt #: 171 total cpu time spent up to now is 115.4 secs Computing kpt #: 172 total cpu time spent up to now is 116.0 secs Computing kpt #: 173 total cpu time spent up to now is 116.6 secs Computing kpt #: 174 total cpu time spent up to now is 117.1 secs Computing kpt #: 175 total cpu time spent up to now is 117.7 secs Computing kpt #: 176 total cpu time spent up to now is 119.3 secs Computing kpt #: 177 total cpu time spent up to now is 119.8 secs Computing kpt #: 178 total cpu time spent up to now is 120.4 secs Computing kpt #: 179 total cpu time spent up to now is 120.9 secs Computing kpt #: 180 total cpu time spent up to now is 121.4 secs Computing kpt #: 181 total cpu time spent up to now is 122.0 secs Computing kpt #: 182 total cpu time spent up to now is 122.6 secs Computing kpt #: 183 total cpu time spent up to now is 123.2 secs Computing kpt #: 184 total cpu time spent up to now is 123.8 secs Computing kpt #: 185 total cpu time spent up to now is 124.4 secs Computing kpt #: 186 total cpu time spent up to now is 125.0 secs Computing kpt #: 187 total cpu time spent up to now is 125.5 secs Computing kpt #: 188 total cpu time spent up to now is 126.0 secs Computing kpt #: 189 total cpu time spent up to now is 127.8 secs Computing kpt #: 190 total cpu time spent up to now is 128.4 secs Computing kpt #: 191 total cpu time spent up to now is 129.0 secs Computing kpt #: 192 total cpu time spent up to now is 129.6 secs Computing kpt #: 193 total cpu time spent up to now is 130.1 secs Computing kpt #: 194 total cpu time spent up to now is 130.7 secs Computing kpt #: 195 total cpu time spent up to now is 131.2 secs Computing kpt #: 196 total cpu time spent up to now is 131.8 secs Computing kpt #: 197 total cpu time spent up to now is 132.3 secs Computing kpt #: 198 total cpu time spent up to now is 132.9 secs Computing kpt #: 199 total cpu time spent up to now is 133.4 secs Computing kpt #: 200 total cpu time spent up to now is 134.0 secs Computing kpt #: 201 total cpu time spent up to now is 134.6 secs Computing kpt #: 202 total cpu time spent up to now is 135.2 secs Computing kpt #: 203 total cpu time spent up to now is 135.8 secs Computing kpt #: 204 total cpu time spent up to now is 136.3 secs Computing kpt #: 205 total cpu time spent up to now is 137.0 secs Computing kpt #: 206 total cpu time spent up to now is 137.6 secs Computing kpt #: 207 total cpu time spent up to now is 138.2 secs Computing kpt #: 208 total cpu time spent up to now is 138.9 secs Computing kpt #: 209 total cpu time spent up to now is 139.5 secs Computing kpt #: 210 total cpu time spent up to now is 140.1 secs Computing kpt #: 211 total cpu time spent up to now is 140.6 secs Computing kpt #: 212 total cpu time spent up to now is 141.3 secs Computing kpt #: 213 total cpu time spent up to now is 141.9 secs Computing kpt #: 214 total cpu time spent up to now is 142.5 secs Computing kpt #: 215 total cpu time spent up to now is 144.0 secs Computing kpt #: 216 total cpu time spent up to now is 144.6 secs Computing kpt #: 217 total cpu time spent up to now is 145.2 secs Computing kpt #: 218 total cpu time spent up to now is 145.8 secs Computing kpt #: 219 total cpu time spent up to now is 146.4 secs Computing kpt #: 220 total cpu time spent up to now is 147.0 secs Computing kpt #: 221 total cpu time spent up to now is 147.6 secs Computing kpt #: 222 total cpu time spent up to now is 148.2 secs Computing kpt #: 223 total cpu time spent up to now is 148.7 secs Computing kpt #: 224 total cpu time spent up to now is 149.3 secs Computing kpt #: 225 total cpu time spent up to now is 149.9 secs Computing kpt #: 226 total cpu time spent up to now is 150.5 secs Computing kpt #: 227 total cpu time spent up to now is 151.2 secs Computing kpt #: 228 total cpu time spent up to now is 151.8 secs Computing kpt #: 229 total cpu time spent up to now is 152.4 secs Computing kpt #: 230 total cpu time spent up to now is 153.0 secs Computing kpt #: 231 total cpu time spent up to now is 153.6 secs Computing kpt #: 232 total cpu time spent up to now is 154.1 secs Computing kpt #: 233 total cpu time spent up to now is 154.6 secs Computing kpt #: 234 total cpu time spent up to now is 155.2 secs Computing kpt #: 235 total cpu time spent up to now is 155.8 secs Computing kpt #: 236 total cpu time spent up to now is 157.0 secs Computing kpt #: 237 total cpu time spent up to now is 157.6 secs Computing kpt #: 238 total cpu time spent up to now is 158.1 secs Computing kpt #: 239 total cpu time spent up to now is 158.7 secs Computing kpt #: 240 total cpu time spent up to now is 159.2 secs Computing kpt #: 241 total cpu time spent up to now is 159.8 secs Computing kpt #: 242 total cpu time spent up to now is 160.5 secs Computing kpt #: 243 total cpu time spent up to now is 161.1 secs Computing kpt #: 244 total cpu time spent up to now is 161.8 secs Computing kpt #: 245 total cpu time spent up to now is 162.4 secs Computing kpt #: 246 total cpu time spent up to now is 163.0 secs Computing kpt #: 247 total cpu time spent up to now is 163.6 secs Computing kpt #: 248 total cpu time spent up to now is 164.3 secs Computing kpt #: 249 total cpu time spent up to now is 165.0 secs Computing kpt #: 250 total cpu time spent up to now is 165.7 secs Computing kpt #: 251 total cpu time spent up to now is 166.3 secs Computing kpt #: 252 total cpu time spent up to now is 167.0 secs Computing kpt #: 253 total cpu time spent up to now is 167.7 secs Computing kpt #: 254 total cpu time spent up to now is 168.3 secs Computing kpt #: 255 total cpu time spent up to now is 170.0 secs Computing kpt #: 256 total cpu time spent up to now is 170.6 secs Computing kpt #: 257 total cpu time spent up to now is 171.1 secs Computing kpt #: 258 total cpu time spent up to now is 171.7 secs Computing kpt #: 259 total cpu time spent up to now is 172.2 secs Computing kpt #: 260 total cpu time spent up to now is 172.8 secs Computing kpt #: 261 total cpu time spent up to now is 173.5 secs Computing kpt #: 262 total cpu time spent up to now is 174.1 secs Computing kpt #: 263 total cpu time spent up to now is 174.8 secs Computing kpt #: 264 total cpu time spent up to now is 175.4 secs Computing kpt #: 265 total cpu time spent up to now is 176.0 secs Computing kpt #: 266 total cpu time spent up to now is 176.6 secs Computing kpt #: 267 total cpu time spent up to now is 177.2 secs Computing kpt #: 268 total cpu time spent up to now is 177.7 secs Computing kpt #: 269 total cpu time spent up to now is 179.0 secs Computing kpt #: 270 total cpu time spent up to now is 179.6 secs Computing kpt #: 271 total cpu time spent up to now is 180.1 secs Computing kpt #: 272 total cpu time spent up to now is 180.7 secs Computing kpt #: 273 total cpu time spent up to now is 181.2 secs Computing kpt #: 274 total cpu time spent up to now is 181.8 secs Computing kpt #: 275 total cpu time spent up to now is 182.4 secs Computing kpt #: 276 total cpu time spent up to now is 182.9 secs Computing kpt #: 277 total cpu time spent up to now is 183.5 secs Computing kpt #: 278 total cpu time spent up to now is 184.0 secs Computing kpt #: 279 total cpu time spent up to now is 184.6 secs Computing kpt #: 280 total cpu time spent up to now is 185.2 secs Computing kpt #: 281 total cpu time spent up to now is 185.8 secs Computing kpt #: 282 total cpu time spent up to now is 186.3 secs Computing kpt #: 283 total cpu time spent up to now is 186.9 secs Computing kpt #: 284 total cpu time spent up to now is 187.5 secs Computing kpt #: 285 total cpu time spent up to now is 188.1 secs Computing kpt #: 286 total cpu time spent up to now is 188.7 secs Computing kpt #: 287 total cpu time spent up to now is 189.2 secs Computing kpt #: 288 total cpu time spent up to now is 189.8 secs Computing kpt #: 289 total cpu time spent up to now is 190.3 secs Computing kpt #: 290 total cpu time spent up to now is 190.8 secs Computing kpt #: 291 total cpu time spent up to now is 191.5 secs Computing kpt #: 292 total cpu time spent up to now is 192.1 secs Computing kpt #: 293 total cpu time spent up to now is 192.6 secs Computing kpt #: 294 total cpu time spent up to now is 193.1 secs Computing kpt #: 295 total cpu time spent up to now is 193.7 secs Computing kpt #: 296 total cpu time spent up to now is 194.4 secs Computing kpt #: 297 total cpu time spent up to now is 195.0 secs Computing kpt #: 298 total cpu time spent up to now is 195.6 secs Computing kpt #: 299 total cpu time spent up to now is 196.2 secs Computing kpt #: 300 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 197.9 secs Computing kpt #: 301 total cpu time spent up to now is 198.7 secs Computing kpt #: 302 total cpu time spent up to now is 199.3 secs Computing kpt #: 303 total cpu time spent up to now is 199.9 secs Computing kpt #: 304 total cpu time spent up to now is 200.6 secs Computing kpt #: 305 total cpu time spent up to now is 201.2 secs Computing kpt #: 306 total cpu time spent up to now is 201.8 secs Computing kpt #: 307 total cpu time spent up to now is 202.5 secs Computing kpt #: 308 total cpu time spent up to now is 203.0 secs ethr = 3.33E-08, avg # of iterations = 22.0 total cpu time spent up to now is 203.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4285 PWs) bands (ev): -28.7131 -28.7131 -28.6743 -28.6743 -11.5687 -11.5687 -11.4050 -11.4050 -10.5199 -10.5199 -10.2915 -10.2915 -10.2689 -10.2689 -10.2222 -10.2222 -7.2842 -7.2842 1.5565 1.5565 1.6574 1.6574 3.4082 3.4082 4.1153 4.1153 4.1687 4.1687 6.6260 6.6260 9.1437 9.1437 9.4119 9.4119 9.4243 9.4243 9.5825 9.5825 k = 0.0116 0.0067-0.0000 ( 4285 PWs) bands (ev): -28.7130 -28.7130 -28.6743 -28.6743 -11.5687 -11.5687 -11.4051 -11.4051 -10.5198 -10.5198 -10.2920 -10.2920 -10.2687 -10.2687 -10.2224 -10.2224 -7.2838 -7.2838 1.5576 1.5576 1.6585 1.6585 3.4066 3.4066 4.1143 4.1143 4.1661 4.1661 6.6215 6.6215 9.1472 9.1472 9.4121 9.4121 9.4244 9.4244 9.5857 9.5857 k = 0.0233 0.0134-0.0000 ( 4285 PWs) bands (ev): -28.7130 -28.7130 -28.6743 -28.6743 -11.5686 -11.5686 -11.4055 -11.4055 -10.5198 -10.5198 -10.2933 -10.2933 -10.2681 -10.2681 -10.2231 -10.2231 -7.2826 -7.2826 1.5608 1.5608 1.6616 1.6616 3.4019 3.4019 4.1114 4.1114 4.1583 4.1583 6.6082 6.6082 9.1577 9.1577 9.4129 9.4129 9.4251 9.4251 9.5930 9.5930 k = 0.0349 0.0201-0.0000 ( 4283 PWs) bands (ev): -28.7128 -28.7128 -28.6743 -28.6743 -11.5686 -11.5686 -11.4062 -11.4062 -10.5196 -10.5196 -10.2954 -10.2954 -10.2672 -10.2672 -10.2241 -10.2241 -7.2805 -7.2805 1.5662 1.5662 1.6667 1.6667 3.3940 3.3940 4.1062 4.1062 4.1460 4.1460 6.5863 6.5863 9.1754 9.1754 9.4145 9.4145 9.4268 9.4268 9.6024 9.6024 k = 0.0465 0.0269-0.0000 ( 4291 PWs) bands (ev): -28.7126 -28.7126 -28.6743 -28.6743 -11.5686 -11.5686 -11.4072 -11.4072 -10.5194 -10.5194 -10.2981 -10.2981 -10.2663 -10.2663 -10.2255 -10.2255 -7.2777 -7.2777 1.5736 1.5736 1.6739 1.6739 3.3829 3.3829 4.0975 4.0975 4.1309 4.1309 6.5560 6.5560 9.2001 9.2001 9.4171 9.4171 9.4300 9.4300 9.6143 9.6143 k = 0.0581 0.0336-0.0000 ( 4295 PWs) bands (ev): -28.7124 -28.7124 -28.6742 -28.6742 -11.5685 -11.5685 -11.4084 -11.4084 -10.5192 -10.5192 -10.3013 -10.3013 -10.2655 -10.2655 -10.2273 -10.2273 -7.2741 -7.2741 1.5830 1.5830 1.6832 1.6832 3.3685 3.3685 4.0831 4.0831 4.1157 4.1157 6.5179 6.5179 9.2315 9.2315 9.4210 9.4210 9.4346 9.4346 9.6292 9.6292 k = 0.0698 0.0403-0.0000 ( 4309 PWs) bands (ev): -28.7121 -28.7121 -28.6742 -28.6742 -11.5685 -11.5685 -11.4099 -11.4099 -10.5189 -10.5189 -10.3049 -10.3049 -10.2648 -10.2648 -10.2293 -10.2293 -7.2697 -7.2697 1.5942 1.5942 1.6946 1.6946 3.3508 3.3508 4.0615 4.0615 4.1029 4.1029 6.4726 6.4726 9.2689 9.2689 9.4266 9.4266 9.4408 9.4408 9.6472 9.6472 k = 0.0814 0.0470-0.0000 ( 4313 PWs) bands (ev): -28.7118 -28.7118 -28.6742 -28.6742 -11.5684 -11.5684 -11.4117 -11.4117 -10.5186 -10.5186 -10.3087 -10.3087 -10.2643 -10.2643 -10.2316 -10.2316 -7.2646 -7.2646 1.6069 1.6069 1.7080 1.7080 3.3297 3.3297 4.0343 4.0343 4.0915 4.0915 6.4208 6.4208 9.3108 9.3108 9.4338 9.4338 9.4484 9.4484 9.6682 9.6682 k = 0.0930 0.0537-0.0000 ( 4325 PWs) bands (ev): -28.7114 -28.7114 -28.6741 -28.6741 -11.5684 -11.5684 -11.4137 -11.4137 -10.5182 -10.5182 -10.3129 -10.3129 -10.2643 -10.2643 -10.2341 -10.2341 -7.2588 -7.2588 1.6211 1.6211 1.7235 1.7235 3.3054 3.3054 4.0038 4.0038 4.0803 4.0803 6.3631 6.3631 9.3551 9.3551 9.4426 9.4426 9.4576 9.4576 9.6923 9.6923 k = 0.1047 0.0604-0.0000 ( 4331 PWs) bands (ev): -28.7110 -28.7110 -28.6741 -28.6741 -11.5683 -11.5683 -11.4159 -11.4159 -10.5177 -10.5177 -10.3173 -10.3173 -10.2646 -10.2646 -10.2366 -10.2366 -7.2523 -7.2523 1.6363 1.6363 1.7412 1.7412 3.2778 3.2778 3.9714 3.9714 4.0686 4.0686 6.3003 6.3003 9.3989 9.3989 9.4530 9.4530 9.4684 9.4684 9.7193 9.7193 k = 0.1163 0.0671-0.0000 ( 4339 PWs) bands (ev): -28.7105 -28.7105 -28.6740 -28.6740 -11.5683 -11.5683 -11.4184 -11.4184 -10.5172 -10.5172 -10.3218 -10.3218 -10.2655 -10.2655 -10.2390 -10.2390 -7.2451 -7.2451 1.6524 1.6524 1.7610 1.7610 3.2472 3.2472 3.9381 3.9381 4.0563 4.0563 6.2332 6.2332 9.4386 9.4386 9.4656 9.4656 9.4808 9.4808 9.7494 9.7494 k = 0.1279 0.0738-0.0000 ( 4331 PWs) bands (ev): -28.7100 -28.7100 -28.6740 -28.6740 -11.5682 -11.5682 -11.4211 -11.4211 -10.5167 -10.5167 -10.3266 -10.3266 -10.2670 -10.2670 -10.2413 -10.2413 -7.2374 -7.2374 1.6689 1.6689 1.7829 1.7829 3.2137 3.2137 3.9046 3.9046 4.0433 4.0433 6.1624 6.1624 9.4675 9.4675 9.4836 9.4836 9.4956 9.4956 9.7823 9.7823 k = 0.1395 0.0806-0.0000 ( 4329 PWs) bands (ev): -28.7094 -28.7094 -28.6739 -28.6739 -11.5682 -11.5682 -11.4241 -11.4241 -10.5161 -10.5161 -10.3316 -10.3316 -10.2692 -10.2692 -10.2432 -10.2432 -7.2291 -7.2291 1.6854 1.6854 1.8069 1.8069 3.1778 3.1778 3.8716 3.8716 4.0298 4.0298 6.0886 6.0886 9.4838 9.4838 9.5046 9.5046 9.5153 9.5153 9.8181 9.8181 k = 0.1512 0.0873-0.0000 ( 4325 PWs) bands (ev): -28.7088 -28.7088 -28.6739 -28.6739 -11.5681 -11.5681 -11.4272 -11.4272 -10.5155 -10.5155 -10.3367 -10.3367 -10.2720 -10.2720 -10.2449 -10.2449 -7.2202 -7.2202 1.7017 1.7017 1.8329 1.8329 3.1400 3.1400 3.8395 3.8395 4.0157 4.0157 6.0125 6.0125 9.4965 9.4965 9.5222 9.5222 9.5374 9.5374 9.8562 9.8562 k = 0.1628 0.0940-0.0000 ( 4329 PWs) bands (ev): -28.7082 -28.7082 -28.6738 -28.6738 -11.5681 -11.5681 -11.4305 -11.4305 -10.5148 -10.5148 -10.3419 -10.3419 -10.2754 -10.2754 -10.2464 -10.2464 -7.2109 -7.2109 1.7172 1.7172 1.8609 1.8609 3.1010 3.1010 3.8085 3.8085 4.0012 4.0012 5.9345 5.9345 9.5072 9.5072 9.5397 9.5397 9.5578 9.5578 9.8912 9.8912 k = 0.1744 0.1007-0.0000 ( 4339 PWs) bands (ev): -28.7075 -28.7075 -28.6738 -28.6738 -11.5680 -11.5680 -11.4340 -11.4340 -10.5141 -10.5141 -10.3472 -10.3472 -10.2793 -10.2793 -10.2476 -10.2476 -7.2012 -7.2012 1.7317 1.7317 1.8906 1.8906 3.0616 3.0616 3.7789 3.7789 3.9864 3.9864 5.8552 5.8552 9.5156 9.5156 9.5579 9.5579 9.5769 9.5769 9.8872 9.8872 k = 0.1860 0.1074-0.0000 ( 4335 PWs) bands (ev): -28.7068 -28.7068 -28.6737 -28.6737 -11.5680 -11.5680 -11.4377 -11.4377 -10.5133 -10.5133 -10.3527 -10.3527 -10.2835 -10.2835 -10.2487 -10.2487 -7.1911 -7.1911 1.7446 1.7446 1.9219 1.9219 3.0225 3.0225 3.7507 3.7507 3.9714 3.9714 5.7750 5.7750 9.5215 9.5215 9.5767 9.5767 9.5954 9.5954 9.8653 9.8653 k = 0.1977 0.1141-0.0000 ( 4329 PWs) bands (ev): -28.7061 -28.7061 -28.6737 -28.6737 -11.5679 -11.5679 -11.4415 -11.4415 -10.5126 -10.5126 -10.3582 -10.3582 -10.2879 -10.2879 -10.2498 -10.2498 -7.1807 -7.1807 1.7555 1.7555 1.9544 1.9544 2.9849 2.9849 3.7240 3.7240 3.9564 3.9564 5.6943 5.6943 9.5253 9.5253 9.5952 9.5952 9.6134 9.6134 9.8401 9.8401 k = 0.2093 0.1208-0.0000 ( 4329 PWs) bands (ev): -28.7053 -28.7053 -28.6737 -28.6737 -11.5679 -11.5679 -11.4454 -11.4454 -10.5118 -10.5118 -10.3637 -10.3637 -10.2924 -10.2924 -10.2509 -10.2509 -7.1700 -7.1700 1.7639 1.7639 1.9878 1.9878 2.9497 2.9497 3.6987 3.6987 3.9414 3.9414 5.6134 5.6134 9.5275 9.5275 9.6107 9.6107 9.6313 9.6313 9.8165 9.8165 k = 0.2209 0.1276-0.0000 ( 4337 PWs) bands (ev): -28.7045 -28.7045 -28.6737 -28.6737 -11.5679 -11.5679 -11.4495 -11.4495 -10.5110 -10.5110 -10.3694 -10.3694 -10.2970 -10.2970 -10.2520 -10.2520 -7.1591 -7.1591 1.7694 1.7694 2.0219 2.0219 2.9179 2.9179 3.6748 3.6748 3.9266 3.9266 5.5326 5.5326 9.5285 9.5285 9.6174 9.6174 9.6507 9.6507 9.7995 9.7995 k = 0.2326 0.1343-0.0000 ( 4341 PWs) bands (ev): -28.7037 -28.7037 -28.6737 -28.6737 -11.5678 -11.5678 -11.4537 -11.4537 -10.5101 -10.5101 -10.3750 -10.3750 -10.3015 -10.3015 -10.2531 -10.2531 -7.1481 -7.1481 1.7716 1.7716 2.0561 2.0561 2.8907 2.8907 3.6522 3.6522 3.9121 3.9121 5.4521 5.4521 9.5283 9.5283 9.6110 9.6110 9.6724 9.6724 9.7934 9.7934 k = 0.2442 0.1410-0.0000 ( 4329 PWs) bands (ev): -28.7029 -28.7029 -28.6737 -28.6737 -11.5678 -11.5678 -11.4579 -11.4579 -10.5093 -10.5093 -10.3807 -10.3807 -10.3060 -10.3060 -10.2543 -10.2543 -7.1369 -7.1369 1.7701 1.7701 2.0901 2.0901 2.8689 2.8689 3.6308 3.6308 3.8981 3.8981 5.3722 5.3722 9.5258 9.5258 9.5936 9.5936 9.6954 9.6954 9.7982 9.7982 k = 0.2558 0.1477-0.0000 ( 4323 PWs) bands (ev): -28.7021 -28.7021 -28.6737 -28.6737 -11.5677 -11.5677 -11.4622 -11.4622 -10.5084 -10.5084 -10.3864 -10.3864 -10.3103 -10.3103 -10.2555 -10.2555 -7.1258 -7.1258 1.7645 1.7645 2.1235 2.1235 2.8534 2.8534 3.6107 3.6107 3.8845 3.8845 5.2931 5.2931 9.5168 9.5168 9.5736 9.5736 9.7191 9.7191 9.8099 9.8099 k = 0.2674 0.1544-0.0000 ( 4323 PWs) bands (ev): -28.7012 -28.7012 -28.6737 -28.6737 -11.5677 -11.5677 -11.4666 -11.4666 -10.5076 -10.5076 -10.3920 -10.3920 -10.3145 -10.3145 -10.2568 -10.2568 -7.1146 -7.1146 1.7549 1.7549 2.1558 2.1558 2.8448 2.8448 3.5917 3.5917 3.8716 3.8716 5.2147 5.2147 9.4947 9.4947 9.5618 9.5618 9.7430 9.7430 9.8240 9.8240 k = 0.2791 0.1611-0.0000 ( 4335 PWs) bands (ev): -28.7004 -28.7004 -28.6737 -28.6737 -11.5676 -11.5676 -11.4710 -11.4710 -10.5067 -10.5067 -10.3977 -10.3977 -10.3184 -10.3184 -10.2582 -10.2582 -7.1035 -7.1035 1.7413 1.7413 2.1865 2.1865 2.8435 2.8435 3.5737 3.5737 3.8593 3.8593 5.1374 5.1374 9.4611 9.4611 9.5590 9.5590 9.7670 9.7670 9.8374 9.8374 k = 0.2907 0.1678-0.0000 ( 4339 PWs) bands (ev): -28.6995 -28.6995 -28.6738 -28.6738 -11.5675 -11.5675 -11.4754 -11.4754 -10.5059 -10.5059 -10.4032 -10.4032 -10.3221 -10.3221 -10.2596 -10.2596 -7.0926 -7.0926 1.7240 1.7240 2.2155 2.2155 2.8495 2.8495 3.5569 3.5569 3.8479 3.8479 5.0611 5.0611 9.4223 9.4223 9.5605 9.5605 9.7907 9.7907 9.8480 9.8480 k = 0.3023 0.1745-0.0000 ( 4339 PWs) bands (ev): -28.6987 -28.6987 -28.6739 -28.6739 -11.5674 -11.5674 -11.4797 -11.4797 -10.5050 -10.5050 -10.4087 -10.4087 -10.3255 -10.3255 -10.2611 -10.2611 -7.0819 -7.0819 1.7035 1.7035 2.2423 2.2423 2.8628 2.8628 3.5411 3.5411 3.8372 3.8372 4.9859 4.9859 9.3815 9.3815 9.5639 9.5639 9.8139 9.8139 9.8545 9.8545 k = 0.3140 0.1813-0.0000 ( 4339 PWs) bands (ev): -28.6978 -28.6978 -28.6739 -28.6739 -11.5672 -11.5672 -11.4841 -11.4841 -10.5042 -10.5042 -10.4142 -10.4142 -10.3286 -10.3286 -10.2626 -10.2626 -7.0714 -7.0714 1.6802 1.6802 2.2670 2.2670 2.8829 2.8829 3.5263 3.5263 3.8275 3.8275 4.9120 4.9120 9.3400 9.3400 9.5682 9.5682 9.8358 9.8358 9.8573 9.8573 k = 0.3256 0.1880-0.0000 ( 4339 PWs) bands (ev): -28.6970 -28.6970 -28.6740 -28.6740 -11.5670 -11.5670 -11.4884 -11.4884 -10.5033 -10.5033 -10.4195 -10.4195 -10.3315 -10.3315 -10.2642 -10.2642 -7.0612 -7.0612 1.6550 1.6550 2.2893 2.2893 2.9091 2.9091 3.5125 3.5125 3.8185 3.8185 4.8393 4.8393 9.2987 9.2987 9.5727 9.5727 9.8490 9.8490 9.8640 9.8640 k = 0.3372 0.1947-0.0000 ( 4343 PWs) bands (ev): -28.6961 -28.6961 -28.6742 -28.6742 -11.5668 -11.5668 -11.4926 -11.4926 -10.5025 -10.5025 -10.4246 -10.4246 -10.3340 -10.3340 -10.2657 -10.2657 -7.0514 -7.0514 1.6283 1.6283 2.3095 2.3095 2.9407 2.9407 3.4998 3.4998 3.8105 3.8105 4.7679 4.7679 9.2583 9.2583 9.5772 9.5772 9.8464 9.8464 9.8828 9.8828 k = 0.3488 0.2014-0.0000 ( 4349 PWs) bands (ev): -28.6953 -28.6953 -28.6743 -28.6743 -11.5665 -11.5665 -11.4967 -11.4967 -10.5017 -10.5017 -10.4297 -10.4297 -10.3363 -10.3363 -10.2673 -10.2673 -7.0420 -7.0420 1.6010 1.6010 2.3276 2.3276 2.9768 2.9768 3.4881 3.4881 3.8033 3.8033 4.6978 4.6978 9.2192 9.2192 9.5810 9.5810 9.8401 9.8401 9.9027 9.9027 k = 0.3605 0.2081-0.0000 ( 4337 PWs) bands (ev): -28.6945 -28.6945 -28.6744 -28.6744 -11.5661 -11.5661 -11.5007 -11.5007 -10.5008 -10.5008 -10.4345 -10.4345 -10.3382 -10.3382 -10.2689 -10.2689 -7.0331 -7.0331 1.5736 1.5736 2.3437 2.3437 3.0166 3.0166 3.4776 3.4776 3.7970 3.7970 4.6291 4.6291 9.1818 9.1818 9.5838 9.5838 9.8332 9.8332 9.9218 9.9218 k = 0.3721 0.2148-0.0000 ( 4349 PWs) bands (ev): -28.6937 -28.6937 -28.6746 -28.6746 -11.5657 -11.5657 -11.5046 -11.5046 -10.4999 -10.4999 -10.4392 -10.4392 -10.3399 -10.3399 -10.2704 -10.2704 -7.0247 -7.0247 1.5466 1.5466 2.3579 2.3579 3.0593 3.0593 3.4683 3.4683 3.7914 3.7914 4.5619 4.5619 9.1466 9.1466 9.5852 9.5852 9.8269 9.8269 9.9397 9.9397 k = 0.3837 0.2215-0.0000 ( 4355 PWs) bands (ev): -28.6930 -28.6930 -28.6748 -28.6748 -11.5652 -11.5652 -11.5084 -11.5084 -10.4991 -10.4991 -10.4437 -10.4437 -10.3413 -10.3413 -10.2719 -10.2719 -7.0169 -7.0169 1.5206 1.5206 2.3705 2.3705 3.1039 3.1039 3.4605 3.4605 3.7864 3.7864 4.4961 4.4961 9.1136 9.1136 9.5851 9.5851 9.8219 9.8219 9.9564 9.9564 k = 0.3953 0.2283-0.0000 ( 4357 PWs) bands (ev): -28.6923 -28.6923 -28.6749 -28.6749 -11.5647 -11.5647 -11.5119 -11.5119 -10.4981 -10.4981 -10.4480 -10.4480 -10.3424 -10.3424 -10.2733 -10.2733 -7.0096 -7.0096 1.4959 1.4959 2.3815 2.3815 3.1494 3.1494 3.4544 3.4544 3.7821 3.7821 4.4321 4.4321 9.0834 9.0834 9.5837 9.5837 9.8184 9.8184 9.9716 9.9716 k = 0.4070 0.2350-0.0000 ( 4347 PWs) bands (ev): -28.6917 -28.6917 -28.6751 -28.6751 -11.5641 -11.5641 -11.5152 -11.5152 -10.4972 -10.4972 -10.4520 -10.4520 -10.3434 -10.3434 -10.2747 -10.2747 -7.0030 -7.0030 1.4730 1.4730 2.3911 2.3911 3.1947 3.1947 3.4506 3.4506 3.7783 3.7783 4.3700 4.3700 9.0559 9.0559 9.5810 9.5810 9.8164 9.8164 9.9855 9.9855 k = 0.4186 0.2417-0.0000 ( 4343 PWs) bands (ev): -28.6910 -28.6910 -28.6753 -28.6753 -11.5635 -11.5635 -11.5183 -11.5183 -10.4962 -10.4962 -10.4557 -10.4557 -10.3441 -10.3441 -10.2760 -10.2760 -6.9971 -6.9971 1.4521 1.4521 2.3993 2.3993 3.2383 3.2383 3.4500 3.4500 3.7749 3.7749 4.3100 4.3100 9.0314 9.0314 9.5775 9.5775 9.8155 9.8155 9.9978 9.9978 k = 0.4302 0.2484-0.0000 ( 4347 PWs) bands (ev): -28.6905 -28.6905 -28.6755 -28.6755 -11.5629 -11.5629 -11.5212 -11.5212 -10.4952 -10.4952 -10.4592 -10.4592 -10.3447 -10.3447 -10.2771 -10.2771 -6.9919 -6.9919 1.4335 1.4335 2.4062 2.4062 3.2776 3.2776 3.4541 3.4541 3.7716 3.7716 4.2529 4.2529 9.0100 9.0100 9.5736 9.5736 9.8153 9.8153 10.0085 10.0085 k = 0.4419 0.2551-0.0000 ( 4357 PWs) bands (ev): -28.6900 -28.6900 -28.6756 -28.6756 -11.5622 -11.5622 -11.5237 -11.5237 -10.4941 -10.4941 -10.4624 -10.4624 -10.3451 -10.3451 -10.2781 -10.2781 -6.9875 -6.9875 1.4174 1.4174 2.4120 2.4120 3.3099 3.3099 3.4649 3.4649 3.7684 3.7684 4.1992 4.1992 8.9918 8.9918 9.5697 9.5697 9.8155 9.8155 10.0176 10.0176 k = 0.4535 0.2618-0.0000 ( 4347 PWs) bands (ev): -28.6896 -28.6896 -28.6758 -28.6758 -11.5616 -11.5616 -11.5259 -11.5259 -10.4931 -10.4931 -10.4652 -10.4652 -10.3454 -10.3454 -10.2790 -10.2790 -6.9838 -6.9838 1.4041 1.4041 2.4166 2.4166 3.3325 3.3325 3.4835 3.4835 3.7651 3.7651 4.1504 4.1504 8.9769 8.9769 9.5661 9.5661 9.8159 9.8159 10.0251 10.0251 k = 0.4651 0.2685-0.0000 ( 4341 PWs) bands (ev): -28.6893 -28.6893 -28.6759 -28.6759 -11.5610 -11.5610 -11.5277 -11.5277 -10.4921 -10.4921 -10.4675 -10.4675 -10.3456 -10.3456 -10.2797 -10.2797 -6.9809 -6.9809 1.3935 1.3935 2.4201 2.4201 3.3461 3.3461 3.5077 3.5077 3.7616 3.7616 4.1080 4.1080 8.9652 8.9652 9.5631 9.5631 9.8163 9.8163 10.0310 10.0310 k = 0.4767 0.2752-0.0000 ( 4350 PWs) bands (ev): -28.6890 -28.6890 -28.6760 -28.6760 -11.5606 -11.5606 -11.5290 -11.5290 -10.4913 -10.4913 -10.4693 -10.4693 -10.3457 -10.3457 -10.2802 -10.2802 -6.9789 -6.9789 1.3859 1.3859 2.4226 2.4226 3.3533 3.3533 3.5320 3.5320 3.7580 3.7580 4.0744 4.0744 8.9569 8.9569 9.5608 9.5608 9.8165 9.8165 10.0352 10.0352 k = 0.4884 0.2820-0.0000 ( 4346 PWs) bands (ev): -28.6889 -28.6889 -28.6761 -28.6761 -11.5603 -11.5603 -11.5298 -11.5298 -10.4908 -10.4908 -10.4705 -10.4705 -10.3458 -10.3458 -10.2805 -10.2805 -6.9776 -6.9776 1.3813 1.3813 2.4241 2.4241 3.3567 3.3567 3.5501 3.5501 3.7549 3.7549 4.0526 4.0526 8.9518 8.9518 9.5594 9.5594 9.8167 9.8167 10.0377 10.0377 k = 0.5000 0.2887-0.0000 ( 4340 PWs) bands (ev): -28.6888 -28.6888 -28.6761 -28.6761 -11.5602 -11.5602 -11.5301 -11.5301 -10.4906 -10.4906 -10.4709 -10.4709 -10.3458 -10.3458 -10.2806 -10.2806 -6.9772 -6.9772 1.3798 1.3798 2.4246 2.4246 3.3577 3.3577 3.5569 3.5569 3.7537 3.7537 4.0450 4.0450 8.9502 8.9502 9.5589 9.5589 9.8167 9.8167 10.0386 10.0386 k = 0.5000 0.2887-0.0000 ( 4340 PWs) bands (ev): -28.6888 -28.6888 -28.6761 -28.6761 -11.5602 -11.5602 -11.5301 -11.5301 -10.4906 -10.4906 -10.4709 -10.4709 -10.3458 -10.3458 -10.2806 -10.2806 -6.9772 -6.9772 1.3798 1.3798 2.4246 2.4246 3.3577 3.3577 3.5569 3.5569 3.7537 3.7537 4.0450 4.0450 8.9502 8.9502 9.5589 9.5589 9.8167 9.8167 10.0386 10.0386 k = 0.4933 0.3002-0.0000 ( 4348 PWs) bands (ev): -28.6888 -28.6888 -28.6761 -28.6761 -11.5602 -11.5602 -11.5302 -11.5302 -10.4909 -10.4909 -10.4706 -10.4706 -10.3460 -10.3460 -10.2807 -10.2807 -6.9771 -6.9771 1.3807 1.3807 2.4249 2.4249 3.3537 3.3537 3.5582 3.5582 3.7536 3.7536 4.0456 4.0456 8.9482 8.9482 9.5614 9.5614 9.8155 9.8155 10.0373 10.0373 k = 0.4867 0.3118-0.0000 ( 4352 PWs) bands (ev): -28.6888 -28.6888 -28.6761 -28.6761 -11.5602 -11.5602 -11.5302 -11.5302 -10.4917 -10.4917 -10.4696 -10.4696 -10.3463 -10.3463 -10.2810 -10.2810 -6.9767 -6.9767 1.3833 1.3833 2.4258 2.4258 3.3422 3.3422 3.5619 3.5619 3.7533 3.7533 4.0473 4.0473 8.9421 8.9421 9.5687 9.5687 9.8116 9.8116 10.0343 10.0343 k = 0.4800 0.3233-0.0000 ( 4348 PWs) bands (ev): -28.6887 -28.6887 -28.6761 -28.6761 -11.5601 -11.5601 -11.5304 -11.5304 -10.4929 -10.4929 -10.4681 -10.4681 -10.3469 -10.3469 -10.2814 -10.2814 -6.9761 -6.9761 1.3877 1.3877 2.4272 2.4272 3.3237 3.3237 3.5675 3.5675 3.7529 3.7529 4.0501 4.0501 8.9316 8.9316 9.5809 9.5809 9.8046 9.8046 10.0320 10.0320 k = 0.4733 0.3349-0.0000 ( 4348 PWs) bands (ev): -28.6886 -28.6886 -28.6762 -28.6762 -11.5601 -11.5601 -11.5306 -11.5306 -10.4944 -10.4944 -10.4663 -10.4663 -10.3477 -10.3477 -10.2820 -10.2820 -6.9753 -6.9753 1.3939 1.3939 2.4291 2.4291 3.2993 3.2993 3.5745 3.5745 3.7526 3.7526 4.0538 4.0538 8.9162 8.9162 9.5978 9.5978 9.7934 9.7934 10.0333 10.0333 k = 0.4667 0.3464-0.0000 ( 4342 PWs) bands (ev): -28.6884 -28.6884 -28.6762 -28.6762 -11.5600 -11.5600 -11.5309 -11.5309 -10.4961 -10.4961 -10.4642 -10.4642 -10.3488 -10.3488 -10.2828 -10.2828 -6.9743 -6.9743 1.4017 1.4017 2.4315 2.4315 3.2696 3.2696 3.5823 3.5823 3.7524 3.7524 4.0582 4.0582 8.8959 8.8959 9.6183 9.6183 9.7768 9.7768 10.0416 10.0416 k = 0.4600 0.3580-0.0000 ( 4340 PWs) bands (ev): -28.6883 -28.6883 -28.6763 -28.6763 -11.5599 -11.5599 -11.5312 -11.5312 -10.4979 -10.4979 -10.4618 -10.4618 -10.3501 -10.3501 -10.2837 -10.2837 -6.9730 -6.9730 1.4112 1.4112 2.4341 2.4341 3.2354 3.2354 3.5908 3.5908 3.7525 3.7525 4.0629 4.0629 8.8709 8.8709 9.6407 9.6407 9.7536 9.7536 10.0602 10.0602 k = 0.4533 0.3695-0.0000 ( 4336 PWs) bands (ev): -28.6881 -28.6881 -28.6764 -28.6764 -11.5597 -11.5597 -11.5316 -11.5316 -10.4997 -10.4997 -10.4593 -10.4593 -10.3516 -10.3516 -10.2847 -10.2847 -6.9716 -6.9716 1.4222 1.4222 2.4369 2.4369 3.1976 3.1976 3.5997 3.5997 3.7530 3.7530 4.0678 4.0678 8.8420 8.8420 9.6628 9.6628 9.7224 9.7224 10.0918 10.0918 k = 0.4467 0.3811-0.0000 ( 4348 PWs) bands (ev): -28.6878 -28.6878 -28.6765 -28.6765 -11.5596 -11.5596 -11.5321 -11.5321 -10.5016 -10.5016 -10.4567 -10.4567 -10.3533 -10.3533 -10.2859 -10.2859 -6.9700 -6.9700 1.4348 1.4348 2.4397 2.4397 3.1567 3.1567 3.6091 3.6091 3.7539 3.7539 4.0726 4.0726 8.8103 8.8103 9.6789 9.6789 9.6867 9.6867 10.1378 10.1378 k = 0.4400 0.3926-0.0000 ( 4352 PWs) bands (ev): -28.6876 -28.6876 -28.6766 -28.6766 -11.5594 -11.5594 -11.5326 -11.5326 -10.5034 -10.5034 -10.4540 -10.4540 -10.3553 -10.3553 -10.2871 -10.2871 -6.9682 -6.9682 1.4487 1.4487 2.4424 2.4424 3.1136 3.1136 3.6190 3.6190 3.7554 3.7554 4.0769 4.0769 8.7769 8.7769 9.6336 9.6336 9.7010 9.7010 10.1984 10.1984 k = 0.4333 0.4041-0.0000 ( 4336 PWs) bands (ev): -28.6873 -28.6873 -28.6767 -28.6767 -11.5592 -11.5592 -11.5332 -11.5332 -10.5053 -10.5053 -10.4512 -10.4512 -10.3574 -10.3574 -10.2884 -10.2884 -6.9663 -6.9663 1.4640 1.4640 2.4446 2.4446 3.0690 3.0690 3.6294 3.6294 3.7576 3.7576 4.0806 4.0806 8.7432 8.7432 9.5778 9.5778 9.7153 9.7153 10.2716 10.2716 k = 0.4267 0.4157-0.0000 ( 4330 PWs) bands (ev): -28.6870 -28.6870 -28.6769 -28.6769 -11.5590 -11.5590 -11.5338 -11.5338 -10.5071 -10.5071 -10.4483 -10.4483 -10.3597 -10.3597 -10.2897 -10.2897 -6.9643 -6.9643 1.4805 1.4805 2.4461 2.4461 3.0236 3.0236 3.6404 3.6404 3.7603 3.7603 4.0833 4.0833 8.7101 8.7101 9.5159 9.5159 9.7275 9.7275 10.3525 10.3525 k = 0.4200 0.4272-0.0000 ( 4334 PWs) bands (ev): -28.6866 -28.6866 -28.6770 -28.6770 -11.5587 -11.5587 -11.5345 -11.5345 -10.5089 -10.5089 -10.4453 -10.4453 -10.3622 -10.3622 -10.2911 -10.2911 -6.9622 -6.9622 1.4980 1.4980 2.4466 2.4466 2.9785 2.9785 3.6519 3.6519 3.7637 3.7637 4.0847 4.0847 8.6789 8.6789 9.4498 9.4498 9.7382 9.7382 10.4205 10.4205 k = 0.4133 0.4388-0.0000 ( 4334 PWs) bands (ev): -28.6863 -28.6863 -28.6772 -28.6772 -11.5585 -11.5585 -11.5352 -11.5352 -10.5106 -10.5106 -10.4422 -10.4422 -10.3649 -10.3649 -10.2925 -10.2925 -6.9600 -6.9600 1.5164 1.5164 2.4456 2.4456 2.9344 2.9344 3.6642 3.6642 3.7677 3.7677 4.0847 4.0847 8.6503 8.6503 9.3810 9.3810 9.7479 9.7479 10.4558 10.4558 k = 0.4067 0.4503-0.0000 ( 4330 PWs) bands (ev): -28.6859 -28.6859 -28.6774 -28.6774 -11.5581 -11.5581 -11.5360 -11.5360 -10.5122 -10.5122 -10.4391 -10.4391 -10.3677 -10.3677 -10.2938 -10.2938 -6.9579 -6.9579 1.5355 1.5355 2.4428 2.4428 2.8923 2.8923 3.6771 3.6771 3.7723 3.7723 4.0830 4.0830 8.6252 8.6252 9.3110 9.3110 9.7571 9.7571 10.4865 10.4865 k = 0.4000 0.4619-0.0000 ( 4330 PWs) bands (ev): -28.6855 -28.6855 -28.6776 -28.6776 -11.5578 -11.5578 -11.5369 -11.5369 -10.5137 -10.5137 -10.4360 -10.4360 -10.3706 -10.3706 -10.2951 -10.2951 -6.9557 -6.9557 1.5549 1.5549 2.4376 2.4376 2.8533 2.8533 3.6909 3.6909 3.7776 3.7776 4.0792 4.0792 8.6043 8.6043 9.2409 9.2409 9.7661 9.7661 10.5211 10.5211 k = 0.3933 0.4734-0.0000 ( 4326 PWs) bands (ev): -28.6851 -28.6851 -28.6779 -28.6779 -11.5574 -11.5574 -11.5377 -11.5377 -10.5152 -10.5152 -10.4328 -10.4328 -10.3737 -10.3737 -10.2964 -10.2964 -6.9536 -6.9536 1.5746 1.5746 2.4298 2.4298 2.8182 2.8182 3.7054 3.7054 3.7834 3.7834 4.0734 4.0734 8.5880 8.5880 9.1717 9.1717 9.7750 9.7750 10.5605 10.5605 k = 0.3867 0.4850-0.0000 ( 4318 PWs) bands (ev): -28.6847 -28.6847 -28.6781 -28.6781 -11.5570 -11.5570 -11.5387 -11.5387 -10.5165 -10.5165 -10.4295 -10.4295 -10.3768 -10.3768 -10.2976 -10.2976 -6.9515 -6.9515 1.5940 1.5940 2.4192 2.4192 2.7879 2.7879 3.7208 3.7208 3.7897 3.7897 4.0652 4.0652 8.5768 8.5768 9.1042 9.1042 9.7838 9.7838 10.6042 10.6042 k = 0.3800 0.4965-0.0000 ( 4314 PWs) bands (ev): -28.6843 -28.6843 -28.6784 -28.6784 -11.5565 -11.5565 -11.5396 -11.5396 -10.5177 -10.5177 -10.4263 -10.4263 -10.3801 -10.3801 -10.2986 -10.2986 -6.9496 -6.9496 1.6128 1.6128 2.4059 2.4059 2.7627 2.7627 3.7370 3.7370 3.7964 3.7964 4.0545 4.0545 8.5709 8.5709 9.0390 9.0390 9.7924 9.7924 10.6518 10.6518 k = 0.3733 0.5081-0.0000 ( 4316 PWs) bands (ev): -28.6838 -28.6838 -28.6787 -28.6787 -11.5560 -11.5560 -11.5405 -11.5405 -10.5188 -10.5188 -10.4230 -10.4230 -10.3833 -10.3833 -10.2996 -10.2996 -6.9478 -6.9478 1.6305 1.6305 2.3907 2.3907 2.7426 2.7426 3.7539 3.7539 3.8035 3.8035 4.0413 4.0413 8.5705 8.5705 8.9767 8.9767 9.8007 9.8007 10.7023 10.7023 k = 0.3667 0.5196-0.0000 ( 4310 PWs) bands (ev): -28.6834 -28.6834 -28.6790 -28.6790 -11.5555 -11.5555 -11.5415 -11.5415 -10.5198 -10.5198 -10.4197 -10.4197 -10.3867 -10.3867 -10.3005 -10.3005 -6.9462 -6.9462 1.6467 1.6467 2.3746 2.3746 2.7273 2.7273 3.7715 3.7715 3.8110 3.8110 4.0256 4.0256 8.5758 8.5758 8.9177 8.9177 9.8085 9.8085 10.7546 10.7546 k = 0.3600 0.5312-0.0000 ( 4312 PWs) bands (ev): -28.6829 -28.6829 -28.6794 -28.6794 -11.5550 -11.5550 -11.5424 -11.5424 -10.5205 -10.5205 -10.4165 -10.4165 -10.3900 -10.3900 -10.3012 -10.3012 -6.9448 -6.9448 1.6608 1.6608 2.3589 2.3589 2.7162 2.7162 3.7895 3.7895 3.8188 3.8188 4.0076 4.0076 8.5868 8.5868 8.8624 8.8624 9.8155 9.8155 10.8071 10.8071 k = 0.3533 0.5427-0.0000 ( 4312 PWs) bands (ev): -28.6824 -28.6824 -28.6798 -28.6798 -11.5544 -11.5544 -11.5432 -11.5432 -10.5212 -10.5212 -10.4133 -10.4133 -10.3933 -10.3933 -10.3018 -10.3018 -6.9436 -6.9436 1.6723 1.6723 2.3451 2.3451 2.7084 2.7084 3.8071 3.8071 3.8270 3.8270 3.9878 3.9878 8.6034 8.6034 8.8111 8.8111 9.8215 9.8215 10.8573 10.8573 k = 0.3467 0.5543-0.0000 ( 4316 PWs) bands (ev): -28.6820 -28.6820 -28.6802 -28.6802 -11.5540 -11.5540 -11.5440 -11.5440 -10.5216 -10.5216 -10.4101 -10.4101 -10.3965 -10.3965 -10.3022 -10.3022 -6.9428 -6.9428 1.6807 1.6807 2.3343 2.3343 2.7034 2.7034 3.8226 3.8226 3.8362 3.8362 3.9675 3.9675 8.6255 8.6255 8.7643 8.7643 9.8261 9.8261 10.9012 10.9012 k = 0.3400 0.5658-0.0000 ( 4311 PWs) bands (ev): -28.6815 -28.6815 -28.6806 -28.6806 -11.5536 -11.5536 -11.5445 -11.5445 -10.5219 -10.5219 -10.4071 -10.4071 -10.3995 -10.3995 -10.3025 -10.3025 -6.9422 -6.9422 1.6858 1.6858 2.3275 2.3275 2.7007 2.7007 3.8337 3.8337 3.8453 3.8453 3.9499 3.9499 8.6528 8.6528 8.7222 8.7222 9.8291 9.8291 10.9325 10.9325 k = 0.3333 0.5774-0.0000 ( 4317 PWs) bands (ev): -28.6810 -28.6810 -28.6810 -28.6810 -11.5535 -11.5535 -11.5446 -11.5446 -10.5220 -10.5220 -10.4054 -10.4054 -10.4013 -10.4013 -10.3026 -10.3026 -6.9421 -6.9421 1.6874 1.6874 2.3252 2.3252 2.6998 2.6998 3.8392 3.8392 3.8482 3.8482 3.9422 3.9422 8.6849 8.6849 8.6851 8.6851 9.8301 9.8301 10.9442 10.9442 k = 0.3333 0.5774-0.0000 ( 4317 PWs) bands (ev): -28.6810 -28.6810 -28.6810 -28.6810 -11.5535 -11.5535 -11.5446 -11.5446 -10.5220 -10.5220 -10.4054 -10.4054 -10.4013 -10.4013 -10.3026 -10.3026 -6.9421 -6.9421 1.6874 1.6874 2.3252 2.3252 2.6998 2.6998 3.8392 3.8392 3.8482 3.8482 3.9422 3.9422 8.6849 8.6849 8.6851 8.6851 9.8301 9.8301 10.9442 10.9442 k = 0.3267 0.5658-0.0000 ( 4309 PWs) bands (ev): -28.6815 -28.6815 -28.6806 -28.6806 -11.5536 -11.5536 -11.5444 -11.5444 -10.5219 -10.5219 -10.4071 -10.4071 -10.3995 -10.3995 -10.3025 -10.3025 -6.9423 -6.9423 1.6859 1.6859 2.3274 2.3274 2.7006 2.7006 3.8276 3.8276 3.8512 3.8512 3.9501 3.9501 8.6530 8.6530 8.7219 8.7219 9.8290 9.8290 10.9325 10.9325 k = 0.3200 0.5543-0.0000 ( 4311 PWs) bands (ev): -28.6820 -28.6820 -28.6801 -28.6801 -11.5541 -11.5541 -11.5438 -11.5438 -10.5216 -10.5216 -10.4098 -10.4098 -10.3967 -10.3967 -10.3022 -10.3022 -6.9429 -6.9429 1.6816 1.6816 2.3339 2.3339 2.7031 2.7031 3.8007 3.8007 3.8564 3.8564 3.9693 3.9693 8.6264 8.6264 8.7630 8.7630 9.8257 9.8257 10.9005 10.9005 k = 0.3133 0.5427-0.0000 ( 4315 PWs) bands (ev): -28.6825 -28.6825 -28.6797 -28.6797 -11.5547 -11.5547 -11.5428 -11.5428 -10.5212 -10.5212 -10.4127 -10.4127 -10.3938 -10.3938 -10.3017 -10.3017 -6.9439 -6.9439 1.6753 1.6753 2.3438 2.3438 2.7072 2.7072 3.7668 3.7668 3.8612 3.8612 3.9946 3.9946 8.6053 8.6053 8.8080 8.8080 9.8200 9.8200 10.8552 10.8552 k = 0.3067 0.5312-0.0000 ( 4315 PWs) bands (ev): -28.6831 -28.6831 -28.6792 -28.6792 -11.5555 -11.5555 -11.5416 -11.5416 -10.5205 -10.5205 -10.4154 -10.4154 -10.3908 -10.3908 -10.3011 -10.3011 -6.9454 -6.9454 1.6676 1.6676 2.3563 2.3563 2.7133 2.7133 3.7289 3.7289 3.8652 3.8652 4.0234 4.0234 8.5899 8.5899 8.8564 8.8564 9.8121 9.8121 10.8022 10.8022 k = 0.3000 0.5196-0.0000 ( 4317 PWs) bands (ev): -28.6837 -28.6837 -28.6788 -28.6788 -11.5564 -11.5564 -11.5400 -11.5400 -10.5197 -10.5197 -10.4180 -10.4180 -10.3879 -10.3879 -10.3003 -10.3003 -6.9475 -6.9475 1.6592 1.6592 2.3703 2.3703 2.7217 2.7217 3.6881 3.6881 3.8682 3.8682 4.0549 4.0549 8.5803 8.5803 8.9076 8.9076 9.8021 9.8021 10.7451 10.7451 k = 0.2933 0.5081-0.0000 ( 4321 PWs) bands (ev): -28.6843 -28.6843 -28.6784 -28.6784 -11.5573 -11.5573 -11.5383 -11.5383 -10.5187 -10.5187 -10.4204 -10.4204 -10.3850 -10.3850 -10.2992 -10.2992 -6.9500 -6.9500 1.6509 1.6509 2.3847 2.3847 2.7326 2.7326 3.6451 3.6451 3.8704 3.8704 4.0886 4.0886 8.5766 8.5766 8.9612 8.9612 9.7903 9.7903 10.6859 10.6859 k = 0.2867 0.4965-0.0000 ( 4325 PWs) bands (ev): -28.6849 -28.6849 -28.6780 -28.6780 -11.5582 -11.5582 -11.5363 -11.5363 -10.5176 -10.5176 -10.4226 -10.4226 -10.3821 -10.3821 -10.2980 -10.2980 -6.9530 -6.9530 1.6432 1.6432 2.3984 2.3984 2.7465 2.7465 3.6006 3.6006 3.8716 3.8716 4.1244 4.1244 8.5787 8.5787 9.0168 9.0168 9.7770 9.7770 10.6259 10.6259 k = 0.2800 0.4850-0.0000 ( 4325 PWs) bands (ev): -28.6856 -28.6856 -28.6776 -28.6776 -11.5591 -11.5591 -11.5341 -11.5341 -10.5164 -10.5164 -10.4246 -10.4246 -10.3793 -10.3793 -10.2967 -10.2967 -6.9566 -6.9566 1.6366 1.6366 2.4106 2.4106 2.7638 2.7638 3.5547 3.5547 3.8719 3.8719 4.1621 4.1621 8.5867 8.5867 9.0736 9.0736 9.7625 9.7625 10.5659 10.5659 k = 0.2733 0.4734-0.0000 ( 4309 PWs) bands (ev): -28.6863 -28.6863 -28.6772 -28.6772 -11.5600 -11.5600 -11.5318 -11.5318 -10.5151 -10.5151 -10.4263 -10.4263 -10.3765 -10.3765 -10.2952 -10.2952 -6.9607 -6.9607 1.6315 1.6315 2.4203 2.4203 2.7845 2.7845 3.5080 3.5080 3.8714 3.8714 4.2019 4.2019 8.6006 8.6006 9.1312 9.1312 9.7472 9.7472 10.5062 10.5062 k = 0.2667 0.4619-0.0000 ( 4309 PWs) bands (ev): -28.6870 -28.6870 -28.6768 -28.6768 -11.5609 -11.5609 -11.5293 -11.5293 -10.5137 -10.5137 -10.4278 -10.4278 -10.3737 -10.3737 -10.2935 -10.2935 -6.9654 -6.9654 1.6282 1.6282 2.4273 2.4273 2.8087 2.8087 3.4608 3.4608 3.8700 3.8700 4.2436 4.2436 8.6202 8.6202 9.1891 9.1891 9.7317 9.7317 10.4474 10.4474 k = 0.2600 0.4503-0.0000 ( 4307 PWs) bands (ev): -28.6877 -28.6877 -28.6765 -28.6765 -11.5617 -11.5617 -11.5266 -11.5266 -10.5122 -10.5122 -10.4289 -10.4289 -10.3709 -10.3709 -10.2917 -10.2917 -6.9706 -6.9706 1.6269 1.6269 2.4313 2.4313 2.8359 2.8359 3.4135 3.4135 3.8680 3.8680 4.2872 4.2872 8.6455 8.6455 9.2464 9.2464 9.7163 9.7163 10.3895 10.3895 k = 0.2533 0.4388-0.0000 ( 4315 PWs) bands (ev): -28.6885 -28.6885 -28.6762 -28.6762 -11.5624 -11.5624 -11.5237 -11.5237 -10.5108 -10.5108 -10.4297 -10.4297 -10.3681 -10.3681 -10.2898 -10.2898 -6.9764 -6.9764 1.6277 1.6277 2.4323 2.4323 2.8657 2.8657 3.3666 3.3666 3.8654 3.8654 4.3328 4.3328 8.6762 8.6762 9.3027 9.3027 9.7015 9.7015 10.3327 10.3327 k = 0.2467 0.4272-0.0000 ( 4311 PWs) bands (ev): -28.6893 -28.6893 -28.6759 -28.6759 -11.5631 -11.5631 -11.5206 -11.5206 -10.5095 -10.5095 -10.4301 -10.4301 -10.3653 -10.3653 -10.2878 -10.2878 -6.9827 -6.9827 1.6307 1.6307 2.4303 2.4303 2.8972 2.8972 3.3209 3.3209 3.8625 3.8625 4.3803 4.3803 8.7121 8.7121 9.3570 9.3570 9.6880 9.6880 10.2772 10.2772 k = 0.2400 0.4157-0.0000 ( 4305 PWs) bands (ev): -28.6901 -28.6901 -28.6756 -28.6756 -11.5638 -11.5638 -11.5174 -11.5174 -10.5082 -10.5082 -10.4301 -10.4301 -10.3624 -10.3624 -10.2857 -10.2857 -6.9896 -6.9896 1.6358 1.6358 2.4256 2.4256 2.9295 2.9295 3.2772 3.2772 3.8594 3.8594 4.4299 4.4299 8.7530 8.7530 9.4083 9.4083 9.6764 9.6764 10.2231 10.2231 k = 0.2333 0.4041-0.0000 ( 4313 PWs) bands (ev): -28.6909 -28.6909 -28.6753 -28.6753 -11.5644 -11.5644 -11.5141 -11.5141 -10.5071 -10.5071 -10.4296 -10.4296 -10.3594 -10.3594 -10.2836 -10.2836 -6.9970 -6.9970 1.6430 1.6430 2.4182 2.4182 2.9606 2.9606 3.2373 3.2373 3.8562 3.8562 4.4813 4.4813 8.7986 8.7986 9.4553 9.4553 9.6680 9.6680 10.1705 10.1705 k = 0.2267 0.3926-0.0000 ( 4313 PWs) bands (ev): -28.6917 -28.6917 -28.6751 -28.6751 -11.5649 -11.5649 -11.5106 -11.5106 -10.5061 -10.5061 -10.4287 -10.4287 -10.3564 -10.3564 -10.2814 -10.2814 -7.0049 -7.0049 1.6521 1.6521 2.4084 2.4084 2.9876 2.9876 3.2042 3.2042 3.8532 3.8532 4.5348 4.5348 8.8485 8.8485 9.4956 9.4956 9.6644 9.6644 10.1194 10.1194 k = 0.2200 0.3811-0.0000 ( 4317 PWs) bands (ev): -28.6925 -28.6925 -28.6749 -28.6749 -11.5654 -11.5654 -11.5069 -11.5069 -10.5053 -10.5053 -10.4272 -10.4272 -10.3532 -10.3532 -10.2792 -10.2792 -7.0132 -7.0132 1.6630 1.6630 2.3961 2.3961 3.0045 3.0045 3.1839 3.1839 3.8506 3.8506 4.5903 4.5903 8.9023 8.9023 9.5263 9.5263 9.6685 9.6685 10.0700 10.0700 k = 0.2133 0.3695-0.0000 ( 4313 PWs) bands (ev): -28.6934 -28.6934 -28.6747 -28.6747 -11.5658 -11.5658 -11.5032 -11.5032 -10.5048 -10.5048 -10.4253 -10.4253 -10.3500 -10.3500 -10.2770 -10.2770 -7.0220 -7.0220 1.6753 1.6753 2.3815 2.3815 3.0048 3.0048 3.1832 3.1832 3.8486 3.8486 4.6477 4.6477 8.9595 8.9595 9.5453 9.5453 9.6819 9.6819 10.0223 10.0223 k = 0.2067 0.3580-0.0000 ( 4313 PWs) bands (ev): -28.6943 -28.6943 -28.6745 -28.6745 -11.5662 -11.5662 -11.4993 -11.4993 -10.5045 -10.5045 -10.4228 -10.4228 -10.3466 -10.3466 -10.2748 -10.2748 -7.0313 -7.0313 1.6888 1.6888 2.3646 2.3646 2.9894 2.9894 3.2012 3.2012 3.8473 3.8473 4.7071 4.7071 9.0196 9.0196 9.5541 9.5541 9.7026 9.7026 9.9764 9.9764 k = 0.2000 0.3464-0.0000 ( 4315 PWs) bands (ev): -28.6951 -28.6951 -28.6743 -28.6743 -11.5665 -11.5665 -11.4953 -11.4953 -10.5043 -10.5043 -10.4199 -10.4199 -10.3431 -10.3431 -10.2726 -10.2726 -7.0409 -7.0409 1.7031 1.7031 2.3454 2.3454 2.9663 2.9663 3.2304 3.2304 3.8469 3.8469 4.7684 4.7684 9.0818 9.0818 9.5570 9.5570 9.7259 9.7259 9.9324 9.9324 k = 0.1933 0.3349-0.0000 ( 4315 PWs) bands (ev): -28.6960 -28.6960 -28.6742 -28.6742 -11.5667 -11.5667 -11.4912 -11.4912 -10.5044 -10.5044 -10.4166 -10.4166 -10.3394 -10.3394 -10.2705 -10.2705 -7.0508 -7.0508 1.7178 1.7178 2.3240 2.3240 2.9416 2.9416 3.2650 3.2650 3.8475 3.8475 4.8317 4.8317 9.1456 9.1456 9.5573 9.5573 9.7481 9.7481 9.8903 9.8903 k = 0.1867 0.3233-0.0000 ( 4321 PWs) bands (ev): -28.6969 -28.6969 -28.6740 -28.6740 -11.5670 -11.5670 -11.4870 -11.4870 -10.5047 -10.5047 -10.4129 -10.4129 -10.3356 -10.3356 -10.2684 -10.2684 -7.0611 -7.0611 1.7322 1.7322 2.3003 2.3003 2.9187 2.9187 3.3020 3.3020 3.8494 3.8494 4.8967 4.8967 9.2099 9.2099 9.5570 9.5570 9.7666 9.7666 9.8506 9.8506 k = 0.1800 0.3118-0.0000 ( 4329 PWs) bands (ev): -28.6978 -28.6978 -28.6739 -28.6739 -11.5672 -11.5672 -11.4828 -11.4828 -10.5051 -10.5051 -10.4088 -10.4088 -10.3317 -10.3317 -10.2664 -10.2664 -7.0717 -7.0717 1.7459 1.7459 2.2745 2.2745 2.8993 2.8993 3.3400 3.3400 3.8525 3.8525 4.9636 4.9636 9.2737 9.2737 9.5570 9.5570 9.7789 9.7789 9.8148 9.8148 k = 0.1733 0.3002-0.0000 ( 4329 PWs) bands (ev): -28.6987 -28.6987 -28.6739 -28.6739 -11.5673 -11.5673 -11.4786 -11.4786 -10.5056 -10.5056 -10.4044 -10.4044 -10.3276 -10.3276 -10.2644 -10.2644 -7.0825 -7.0825 1.7584 1.7584 2.2466 2.2466 2.8846 2.8846 3.3783 3.3783 3.8569 3.8569 5.0323 5.0323 9.3360 9.3360 9.5577 9.5577 9.7690 9.7690 9.7985 9.7985 k = 0.1667 0.2887-0.0000 ( 4319 PWs) bands (ev): -28.6996 -28.6996 -28.6738 -28.6738 -11.5674 -11.5674 -11.4743 -11.4743 -10.5062 -10.5062 -10.3997 -10.3997 -10.3234 -10.3234 -10.2626 -10.2626 -7.0935 -7.0935 1.7692 1.7692 2.2169 2.2169 2.8753 2.8753 3.4165 3.4165 3.8628 3.8628 5.1026 5.1026 9.3954 9.3954 9.5594 9.5594 9.7382 9.7382 9.8001 9.8001 k = 0.1600 0.2771-0.0000 ( 4321 PWs) bands (ev): -28.7004 -28.7004 -28.6737 -28.6737 -11.5675 -11.5675 -11.4700 -11.4700 -10.5069 -10.5069 -10.3948 -10.3948 -10.3191 -10.3191 -10.2608 -10.2608 -7.1046 -7.1046 1.7777 1.7777 2.1856 2.1856 2.8719 2.8719 3.4543 3.4543 3.8700 3.8700 5.1745 5.1745 9.4505 9.4505 9.5620 9.5620 9.7076 9.7076 9.7992 9.7992 k = 0.1533 0.2656-0.0000 ( 4325 PWs) bands (ev): -28.7013 -28.7013 -28.6737 -28.6737 -11.5676 -11.5676 -11.4656 -11.4656 -10.5077 -10.5077 -10.3897 -10.3897 -10.3146 -10.3146 -10.2591 -10.2591 -7.1158 -7.1158 1.7836 1.7836 2.1530 2.1530 2.8746 2.8746 3.4914 3.4914 3.8786 3.8786 5.2479 5.2479 9.4992 9.4992 9.5657 9.5657 9.6798 9.6798 9.7939 9.7939 k = 0.1467 0.2540-0.0000 ( 4317 PWs) bands (ev): -28.7021 -28.7021 -28.6737 -28.6737 -11.5677 -11.5677 -11.4614 -11.4614 -10.5085 -10.5085 -10.3845 -10.3845 -10.3101 -10.3101 -10.2574 -10.2574 -7.1270 -7.1270 1.7866 1.7866 2.1195 2.1195 2.8834 2.8834 3.5279 3.5279 3.8885 3.8885 5.3226 5.3226 9.5380 9.5380 9.5708 9.5708 9.6573 9.6573 9.7844 9.7844 k = 0.1400 0.2425-0.0000 ( 4323 PWs) bands (ev): -28.7030 -28.7030 -28.6737 -28.6737 -11.5677 -11.5677 -11.4571 -11.4571 -10.5093 -10.5093 -10.3791 -10.3791 -10.3054 -10.3054 -10.2559 -10.2559 -7.1382 -7.1382 1.7866 1.7866 2.0853 2.0853 2.8980 2.8980 3.5638 3.5638 3.8997 3.8997 5.3986 5.3986 9.5597 9.5597 9.5772 9.5772 9.6468 9.6468 9.7711 9.7711 k = 0.1333 0.2309-0.0000 ( 4331 PWs) bands (ev): -28.7038 -28.7038 -28.6737 -28.6737 -11.5678 -11.5678 -11.4530 -11.4530 -10.5101 -10.5101 -10.3737 -10.3737 -10.3008 -10.3008 -10.2545 -10.2545 -7.1493 -7.1493 1.7837 1.7837 2.0508 2.0508 2.9180 2.9180 3.5989 3.5989 3.9119 3.9119 5.4755 5.4755 9.5615 9.5615 9.5796 9.5796 9.6555 9.6555 9.7546 9.7546 k = 0.1267 0.2194-0.0000 ( 4331 PWs) bands (ev): -28.7046 -28.7046 -28.6737 -28.6737 -11.5678 -11.5678 -11.4489 -11.4489 -10.5110 -10.5110 -10.3683 -10.3683 -10.2961 -10.2961 -10.2531 -10.2531 -7.1604 -7.1604 1.7780 1.7780 2.0165 2.0165 2.9428 2.9428 3.6336 3.6336 3.9251 3.9251 5.5532 5.5532 9.5491 9.5491 9.5819 9.5819 9.6735 9.6735 9.7356 9.7356 k = 0.1200 0.2078-0.0000 ( 4329 PWs) bands (ev): -28.7054 -28.7054 -28.6737 -28.6737 -11.5679 -11.5679 -11.4449 -11.4449 -10.5118 -10.5118 -10.3628 -10.3628 -10.2915 -10.2915 -10.2518 -10.2518 -7.1712 -7.1712 1.7697 1.7697 1.9827 1.9827 2.9717 2.9717 3.6677 3.6677 3.9391 3.9391 5.6316 5.6316 9.5320 9.5320 9.5842 9.5842 9.6898 9.6898 9.7158 9.7158 k = 0.1133 0.1963-0.0000 ( 4327 PWs) bands (ev): -28.7061 -28.7061 -28.6737 -28.6737 -11.5679 -11.5679 -11.4410 -11.4410 -10.5126 -10.5126 -10.3574 -10.3574 -10.2870 -10.2870 -10.2506 -10.2506 -7.1818 -7.1818 1.7592 1.7592 1.9495 1.9495 3.0039 3.0039 3.7016 3.7016 3.9537 3.9537 5.7103 5.7103 9.5146 9.5146 9.5847 9.5847 9.6882 9.6882 9.7092 9.7092 k = 0.1067 0.1848-0.0000 ( 4327 PWs) bands (ev): -28.7069 -28.7069 -28.6737 -28.6737 -11.5680 -11.5680 -11.4372 -11.4372 -10.5134 -10.5134 -10.3520 -10.3520 -10.2826 -10.2826 -10.2494 -10.2494 -7.1922 -7.1922 1.7467 1.7467 1.9175 1.9175 3.0385 3.0385 3.7353 3.7353 3.9686 3.9686 5.7890 5.7890 9.4981 9.4981 9.5819 9.5819 9.6676 9.6676 9.7171 9.7171 k = 0.1000 0.1732-0.0000 ( 4325 PWs) bands (ev): -28.7076 -28.7076 -28.6738 -28.6738 -11.5680 -11.5680 -11.4336 -11.4336 -10.5141 -10.5141 -10.3466 -10.3466 -10.2785 -10.2785 -10.2481 -10.2481 -7.2022 -7.2022 1.7326 1.7326 1.8867 1.8867 3.0746 3.0746 3.7690 3.7690 3.9837 3.9837 5.8674 5.8674 9.4829 9.4829 9.5742 9.5742 9.6462 9.6462 9.7221 9.7221 k = 0.0933 0.1617-0.0000 ( 4329 PWs) bands (ev): -28.7082 -28.7082 -28.6738 -28.6738 -11.5681 -11.5681 -11.4302 -11.4302 -10.5148 -10.5148 -10.3414 -10.3414 -10.2748 -10.2748 -10.2467 -10.2467 -7.2118 -7.2118 1.7174 1.7174 1.8575 1.8575 3.1115 3.1115 3.8029 3.8029 3.9988 3.9988 5.9451 5.9451 9.4693 9.4693 9.5600 9.5600 9.6254 9.6254 9.7231 9.7231 k = 0.0867 0.1501-0.0000 ( 4329 PWs) bands (ev): -28.7089 -28.7089 -28.6739 -28.6739 -11.5681 -11.5681 -11.4269 -11.4269 -10.5155 -10.5155 -10.3362 -10.3362 -10.2715 -10.2715 -10.2451 -10.2451 -7.2210 -7.2210 1.7013 1.7013 1.8301 1.8301 3.1482 3.1482 3.8370 3.8370 4.0137 4.0137 6.0216 6.0216 9.4573 9.4573 9.5394 9.5394 9.6044 9.6044 9.7204 9.7204 k = 0.0800 0.1386-0.0000 ( 4333 PWs) bands (ev): -28.7095 -28.7095 -28.6739 -28.6739 -11.5682 -11.5682 -11.4238 -11.4238 -10.5161 -10.5161 -10.3312 -10.3312 -10.2688 -10.2688 -10.2433 -10.2433 -7.2298 -7.2298 1.6847 1.6847 1.8045 1.8045 3.1841 3.1841 3.8713 3.8713 4.0282 4.0282 6.0964 6.0964 9.4469 9.4469 9.5130 9.5130 9.5814 9.5814 9.7143 9.7143 k = 0.0733 0.1270-0.0000 ( 4329 PWs) bands (ev): -28.7100 -28.7100 -28.6740 -28.6740 -11.5682 -11.5682 -11.4209 -11.4209 -10.5167 -10.5167 -10.3263 -10.3263 -10.2668 -10.2668 -10.2412 -10.2412 -7.2380 -7.2380 1.6680 1.6680 1.7809 1.7809 3.2184 3.2184 3.9057 3.9057 4.0422 4.0422 6.1689 6.1689 9.4380 9.4380 9.4811 9.4811 9.5563 9.5563 9.7053 9.7053 k = 0.0667 0.1155-0.0000 ( 4321 PWs) bands (ev): -28.7105 -28.7105 -28.6740 -28.6740 -11.5683 -11.5683 -11.4182 -11.4182 -10.5173 -10.5173 -10.3215 -10.3215 -10.2654 -10.2654 -10.2389 -10.2389 -7.2456 -7.2456 1.6515 1.6515 1.7594 1.7594 3.2506 3.2506 3.9399 3.9399 4.0555 4.0555 6.2386 6.2386 9.4294 9.4294 9.4446 9.4446 9.5308 9.5308 9.6939 9.6939 k = 0.0600 0.1039-0.0000 ( 4317 PWs) bands (ev): -28.7110 -28.7110 -28.6741 -28.6741 -11.5683 -11.5683 -11.4158 -11.4158 -10.5178 -10.5178 -10.3170 -10.3170 -10.2645 -10.2645 -10.2365 -10.2365 -7.2527 -7.2527 1.6355 1.6355 1.7400 1.7400 3.2803 3.2803 3.9734 3.9734 4.0681 4.0681 6.3048 6.3048 9.3987 9.3987 9.4268 9.4268 9.5069 9.5069 9.6809 9.6809 k = 0.0533 0.0924-0.0000 ( 4317 PWs) bands (ev): -28.7114 -28.7114 -28.6741 -28.6741 -11.5684 -11.5684 -11.4136 -11.4136 -10.5182 -10.5182 -10.3126 -10.3126 -10.2642 -10.2642 -10.2340 -10.2340 -7.2591 -7.2591 1.6203 1.6203 1.7226 1.7226 3.3072 3.3072 4.0058 4.0058 4.0800 4.0800 6.3667 6.3667 9.3541 9.3541 9.4219 9.4219 9.4858 9.4858 9.6668 9.6668 k = 0.0467 0.0808-0.0000 ( 4309 PWs) bands (ev): -28.7118 -28.7118 -28.6742 -28.6742 -11.5685 -11.5685 -11.4116 -11.4116 -10.5186 -10.5186 -10.3085 -10.3085 -10.2643 -10.2643 -10.2315 -10.2315 -7.2649 -7.2649 1.6063 1.6063 1.7073 1.7073 3.3310 3.3310 4.0360 4.0360 4.0915 4.0915 6.4236 6.4236 9.3094 9.3094 9.4187 9.4187 9.4677 9.4677 9.6522 9.6522 k = 0.0400 0.0693-0.0000 ( 4301 PWs) bands (ev): -28.7121 -28.7121 -28.6742 -28.6742 -11.5685 -11.5685 -11.4098 -11.4098 -10.5189 -10.5189 -10.3047 -10.3047 -10.2648 -10.2648 -10.2293 -10.2293 -7.2699 -7.2699 1.5937 1.5937 1.6941 1.6941 3.3516 3.3516 4.0628 4.0628 4.1030 4.1030 6.4747 6.4747 9.2675 9.2675 9.4167 9.4167 9.4528 9.4528 9.6379 9.6379 k = 0.0333 0.0577-0.0000 ( 4297 PWs) bands (ev): -28.7124 -28.7124 -28.6742 -28.6742 -11.5685 -11.5685 -11.4084 -11.4084 -10.5192 -10.5192 -10.3012 -10.3012 -10.2655 -10.2655 -10.2272 -10.2272 -7.2742 -7.2742 1.5826 1.5826 1.6829 1.6829 3.3690 3.3690 4.0839 4.0839 4.1160 4.1160 6.5194 6.5194 9.2304 9.2304 9.4155 9.4155 9.4411 9.4411 9.6244 9.6244 k = 0.0267 0.0462-0.0000 ( 4297 PWs) bands (ev): -28.7126 -28.7126 -28.6743 -28.6743 -11.5686 -11.5686 -11.4072 -11.4072 -10.5194 -10.5194 -10.2981 -10.2981 -10.2663 -10.2663 -10.2255 -10.2255 -7.2778 -7.2778 1.5734 1.5734 1.6737 1.6737 3.3832 3.3832 4.0978 4.0978 4.1312 4.1312 6.5569 6.5569 9.1993 9.1993 9.4146 9.4146 9.4326 9.4326 9.6121 9.6121 k = 0.0200 0.0346-0.0000 ( 4285 PWs) bands (ev): -28.7128 -28.7128 -28.6743 -28.6743 -11.5686 -11.5686 -11.4062 -11.4062 -10.5196 -10.5196 -10.2954 -10.2954 -10.2672 -10.2672 -10.2241 -10.2241 -7.2806 -7.2806 1.5661 1.5661 1.6666 1.6666 3.3942 3.3942 4.1063 4.1063 4.1463 4.1463 6.5868 6.5868 9.1750 9.1750 9.4138 9.4138 9.4275 9.4275 9.6016 9.6016 k = 0.0133 0.0231-0.0000 ( 4285 PWs) bands (ev): -28.7130 -28.7130 -28.6743 -28.6743 -11.5686 -11.5686 -11.4055 -11.4055 -10.5198 -10.5198 -10.2933 -10.2933 -10.2681 -10.2681 -10.2231 -10.2231 -7.2826 -7.2826 1.5608 1.5608 1.6615 1.6615 3.4020 3.4020 4.1115 4.1115 4.1584 4.1584 6.6085 6.6085 9.1575 9.1575 9.4128 9.4128 9.4252 9.4252 9.5928 9.5928 k = 0.0067 0.0115-0.0000 ( 4285 PWs) bands (ev): -28.7130 -28.7130 -28.6743 -28.6743 -11.5687 -11.5687 -11.4051 -11.4051 -10.5198 -10.5198 -10.2920 -10.2920 -10.2687 -10.2687 -10.2224 -10.2224 -7.2838 -7.2838 1.5575 1.5575 1.6584 1.6584 3.4066 3.4066 4.1143 4.1143 4.1661 4.1661 6.6216 6.6216 9.1471 9.1471 9.4121 9.4121 9.4244 9.4244 9.5856 9.5856 k = 0.0000 0.0000 0.0000 ( 4285 PWs) bands (ev): -28.7131 -28.7131 -28.6743 -28.6743 -11.5687 -11.5687 -11.4050 -11.4050 -10.5199 -10.5199 -10.2915 -10.2915 -10.2689 -10.2689 -10.2222 -10.2222 -7.2842 -7.2842 1.5565 1.5565 1.6574 1.6574 3.4082 3.4082 4.1153 4.1153 4.1687 4.1687 6.6260 6.6260 9.1437 9.1437 9.4119 9.4119 9.4243 9.4243 9.5825 9.5825 k = 0.0000 0.0000 0.0000 ( 4285 PWs) bands (ev): -28.7131 -28.7131 -28.6743 -28.6743 -11.5687 -11.5687 -11.4050 -11.4050 -10.5199 -10.5199 -10.2915 -10.2915 -10.2689 -10.2689 -10.2222 -10.2222 -7.2842 -7.2842 1.5565 1.5565 1.6574 1.6574 3.4082 3.4082 4.1153 4.1153 4.1687 4.1687 6.6260 6.6260 9.1437 9.1437 9.4119 9.4119 9.4243 9.4243 9.5825 9.5825 k = 0.0000 0.0000 0.0131 ( 4285 PWs) bands (ev): -28.7131 -28.7131 -28.6743 -28.6743 -11.5686 -11.5686 -11.4051 -11.4051 -10.5197 -10.5197 -10.2915 -10.2915 -10.2691 -10.2691 -10.2222 -10.2222 -7.2841 -7.2841 1.5224 1.5224 1.6932 1.6932 3.4081 3.4081 4.1138 4.1138 4.1687 4.1687 6.6264 6.6264 9.1440 9.1440 9.4114 9.4114 9.4242 9.4242 9.5834 9.5834 k = 0.0000 0.0000 0.0262 ( 4279 PWs) bands (ev): -28.7130 -28.7130 -28.6743 -28.6743 -11.5683 -11.5683 -11.4053 -11.4053 -10.5192 -10.5192 -10.2915 -10.2915 -10.2698 -10.2698 -10.2222 -10.2222 -7.2836 -7.2836 1.4640 1.4640 1.7570 1.7570 3.4077 3.4077 4.1096 4.1096 4.1684 4.1684 6.6276 6.6276 9.1450 9.1450 9.4099 9.4099 9.4238 9.4238 9.5863 9.5863 k = 0.0000 0.0000 0.0393 ( 4279 PWs) bands (ev): -28.7130 -28.7130 -28.6743 -28.6743 -11.5678 -11.5678 -11.4057 -11.4057 -10.5185 -10.5185 -10.2915 -10.2915 -10.2710 -10.2710 -10.2222 -10.2222 -7.2829 -7.2829 1.4030 1.4030 1.8269 1.8269 3.4070 3.4070 4.1025 4.1025 4.1680 4.1680 6.6295 6.6295 9.1463 9.1463 9.4070 9.4070 9.4224 9.4224 9.5918 9.5918 k = 0.0000 0.0000 0.0524 ( 4279 PWs) bands (ev): -28.7130 -28.7130 -28.6743 -28.6743 -11.5672 -11.5672 -11.4062 -11.4062 -10.5174 -10.5174 -10.2915 -10.2915 -10.2726 -10.2726 -10.2222 -10.2222 -7.2820 -7.2820 1.3430 1.3430 1.8992 1.8992 3.4061 3.4061 4.0926 4.0926 4.1675 4.1675 6.6321 6.6321 9.1475 9.1475 9.4022 9.4022 9.4196 9.4196 9.6006 9.6006 k = 0.0000 0.0000 0.0654 ( 4291 PWs) bands (ev): -28.7130 -28.7130 -28.6744 -28.6744 -11.5665 -11.5665 -11.4069 -11.4069 -10.5160 -10.5160 -10.2915 -10.2915 -10.2746 -10.2746 -10.2222 -10.2222 -7.2808 -7.2808 1.2850 1.2850 1.9730 1.9730 3.4050 3.4050 4.0799 4.0799 4.1669 4.1669 6.6355 6.6355 9.1480 9.1480 9.3952 9.3952 9.4148 9.4148 9.6134 9.6134 k = 0.0000 0.0000 0.0785 ( 4303 PWs) bands (ev): -28.7130 -28.7130 -28.6744 -28.6744 -11.5655 -11.5655 -11.4077 -11.4077 -10.5144 -10.5144 -10.2916 -10.2916 -10.2770 -10.2770 -10.2222 -10.2222 -7.2795 -7.2795 1.2293 1.2293 2.0477 2.0477 3.4035 3.4035 4.0645 4.0645 4.1661 4.1661 6.6395 6.6395 9.1470 9.1470 9.3861 9.3861 9.4077 9.4077 9.6305 9.6306 k = 0.0000 0.0000 0.0916 ( 4303 PWs) bands (ev): -28.7130 -28.7130 -28.6744 -28.6744 -11.5645 -11.5645 -11.4086 -11.4086 -10.5126 -10.5126 -10.2916 -10.2916 -10.2797 -10.2797 -10.2222 -10.2222 -7.2779 -7.2779 1.1763 1.1763 2.1230 2.1230 3.4017 3.4017 4.0466 4.0466 4.1652 4.1652 6.6441 6.6441 9.1436 9.1436 9.3751 9.3751 9.3984 9.3984 9.6491 9.6491 k = 0.0000 0.0000 0.1047 ( 4315 PWs) bands (ev): -28.7130 -28.7130 -28.6744 -28.6744 -11.5633 -11.5633 -11.4096 -11.4096 -10.5105 -10.5105 -10.2916 -10.2916 -10.2828 -10.2828 -10.2222 -10.2222 -7.2762 -7.2762 1.1262 1.1262 2.1984 2.1984 3.3995 3.3995 4.0261 4.0261 4.1643 4.1643 6.6492 6.6492 9.1369 9.1369 9.3627 9.3627 9.3873 9.3873 9.6719 9.6719 k = 0.0000 0.0000 0.1178 ( 4346 PWs) bands (ev): -28.7129 -28.7129 -28.6745 -28.6745 -11.5621 -11.5621 -11.4107 -11.4107 -10.5082 -10.5082 -10.2916 -10.2916 -10.2861 -10.2861 -10.2221 -10.2221 -7.2744 -7.2744 1.0792 1.0792 2.2736 2.2736 3.3970 3.3970 4.0034 4.0034 4.1633 4.1633 6.6547 6.6547 9.1261 9.1261 9.3492 9.3492 9.3751 9.3751 9.6987 9.6987 k = 0.0000 0.0000 0.1309 ( 4340 PWs) bands (ev): -28.7129 -28.7129 -28.6745 -28.6745 -11.5608 -11.5608 -11.4118 -11.4118 -10.5058 -10.5058 -10.2916 -10.2916 -10.2895 -10.2895 -10.2221 -10.2221 -7.2726 -7.2726 1.0354 1.0354 2.3482 2.3482 3.3940 3.3940 3.9786 3.9786 4.1623 4.1623 6.6606 6.6606 9.1108 9.1108 9.3354 9.3354 9.3621 9.3621 9.7290 9.7290 k = 0.0000 0.0000 0.1440 ( 4340 PWs) bands (ev): -28.7129 -28.7129 -28.6745 -28.6745 -11.5594 -11.5594 -11.4130 -11.4130 -10.5033 -10.5033 -10.2931 -10.2931 -10.2916 -10.2916 -10.2221 -10.2221 -7.2707 -7.2707 0.9950 0.9950 2.4218 2.4218 3.3904 3.3904 3.9520 3.9520 4.1612 4.1612 6.6667 6.6667 9.0912 9.0912 9.3215 9.3215 9.3489 9.3489 9.7624 9.7624 k = 0.0000 0.0000 0.1571 ( 4340 PWs) bands (ev): -28.7129 -28.7129 -28.6745 -28.6745 -11.5581 -11.5581 -11.4142 -11.4142 -10.5007 -10.5007 -10.2967 -10.2967 -10.2916 -10.2916 -10.2221 -10.2221 -7.2688 -7.2688 0.9580 0.9580 2.4939 2.4939 3.3862 3.3862 3.9241 3.9241 4.1602 4.1602 6.6729 6.6729 9.0681 9.0681 9.3081 9.3081 9.3360 9.3360 9.7982 9.7982 k = 0.0000 0.0000 0.1702 ( 4328 PWs) bands (ev): -28.7128 -28.7128 -28.6745 -28.6745 -11.5568 -11.5568 -11.4153 -11.4153 -10.4981 -10.4981 -10.3003 -10.3003 -10.2917 -10.2917 -10.2221 -10.2221 -7.2670 -7.2670 0.9247 0.9247 2.5640 2.5640 3.3812 3.3812 3.8952 3.8952 4.1592 4.1592 6.6791 6.6791 9.0427 9.0427 9.2953 9.2953 9.3237 9.3237 9.8359 9.8359 k = 0.0000 0.0000 0.1832 ( 4328 PWs) bands (ev): -28.7128 -28.7128 -28.6746 -28.6746 -11.5555 -11.5555 -11.4165 -11.4165 -10.4956 -10.4956 -10.3038 -10.3038 -10.2917 -10.2917 -10.2221 -10.2221 -7.2653 -7.2653 0.8950 0.8950 2.6315 2.6315 3.3752 3.3752 3.8661 3.8661 4.1583 4.1583 6.6851 6.6851 9.0163 9.0163 9.2835 9.2835 9.3122 9.3122 9.8745 9.8745 k = 0.0000 0.0000 0.1963 ( 4334 PWs) bands (ev): -28.7128 -28.7128 -28.6746 -28.6746 -11.5543 -11.5543 -11.4175 -11.4175 -10.4932 -10.4932 -10.3071 -10.3071 -10.2917 -10.2917 -10.2220 -10.2220 -7.2638 -7.2638 0.8691 0.8691 2.6954 2.6954 3.3682 3.3682 3.8376 3.8376 4.1574 4.1574 6.6907 6.6907 8.9905 8.9905 9.2729 9.2729 9.3019 9.3019 9.9132 9.9132 k = 0.0000 0.0000 0.2094 ( 4346 PWs) bands (ev): -28.7128 -28.7128 -28.6746 -28.6746 -11.5532 -11.5532 -11.4185 -11.4185 -10.4910 -10.4910 -10.3100 -10.3100 -10.2917 -10.2917 -10.2220 -10.2220 -7.2624 -7.2624 0.8470 0.8470 2.7548 2.7548 3.3602 3.3602 3.8105 3.8105 4.1566 4.1566 6.6957 6.6957 8.9664 8.9664 9.2636 9.2636 9.2929 9.2929 9.9503 9.9503 k = 0.0000 0.0000 0.2225 ( 4334 PWs) bands (ev): -28.7128 -28.7128 -28.6746 -28.6746 -11.5523 -11.5523 -11.4193 -11.4193 -10.4891 -10.4891 -10.3126 -10.3126 -10.2917 -10.2917 -10.2220 -10.2220 -7.2612 -7.2612 0.8289 0.8289 2.8082 2.8082 3.3512 3.3512 3.7861 3.7861 4.1560 4.1560 6.7001 6.7001 8.9453 8.9453 9.2559 9.2559 9.2853 9.2853 9.9844 9.9844 k = 0.0000 0.0000 0.2356 ( 4334 PWs) bands (ev): -28.7128 -28.7128 -28.6746 -28.6746 -11.5516 -11.5516 -11.4199 -11.4199 -10.4875 -10.4875 -10.3147 -10.3147 -10.2917 -10.2917 -10.2220 -10.2220 -7.2603 -7.2603 0.8148 0.8148 2.8539 2.8539 3.3417 3.3417 3.7654 3.7654 4.1555 4.1555 6.7037 6.7037 8.9279 8.9279 9.2498 9.2498 9.2793 9.2793 10.0138 10.0138 k = 0.0000 0.0000 0.2487 ( 4328 PWs) bands (ev): -28.7127 -28.7127 -28.6746 -28.6746 -11.5510 -11.5510 -11.4204 -11.4204 -10.4863 -10.4863 -10.3163 -10.3163 -10.2917 -10.2917 -10.2220 -10.2220 -7.2596 -7.2596 0.8046 0.8046 2.8896 2.8896 3.3331 3.3331 3.7497 3.7497 4.1551 4.1551 6.7064 6.7064 8.9150 8.9150 9.2453 9.2453 9.2750 9.2750 10.0366 10.0366 k = 0.0000 0.0000 0.2618 ( 4346 PWs) bands (ev): -28.7127 -28.7127 -28.6747 -28.6747 -11.5507 -11.5507 -11.4207 -11.4207 -10.4856 -10.4856 -10.3172 -10.3172 -10.2917 -10.2917 -10.2220 -10.2220 -7.2592 -7.2592 0.7985 0.7985 2.9125 2.9125 3.3267 3.3267 3.7399 3.7399 4.1549 4.1549 6.7080 6.7080 8.9071 8.9071 9.2427 9.2427 9.2723 9.2723 10.0512 10.0512 k = 0.0000 0.0000 0.2749 ( 4352 PWs) bands (ev): -28.7127 -28.7127 -28.6747 -28.6747 -11.5506 -11.5506 -11.4208 -11.4208 -10.4854 -10.4854 -10.3176 -10.3176 -10.2917 -10.2917 -10.2220 -10.2220 -7.2590 -7.2590 0.7965 0.7965 2.9205 2.9205 3.3243 3.3243 3.7365 3.7365 4.1548 4.1548 6.7085 6.7085 8.9044 8.9044 9.2418 9.2418 9.2714 9.2714 10.0562 10.0562 k = 0.0000 0.0000 0.2749 ( 4352 PWs) bands (ev): -28.7127 -28.7127 -28.6747 -28.6747 -11.5506 -11.5506 -11.4208 -11.4208 -10.4854 -10.4854 -10.3176 -10.3176 -10.2917 -10.2917 -10.2220 -10.2220 -7.2590 -7.2590 0.7965 0.7965 2.9205 2.9205 3.3243 3.3243 3.7365 3.7365 4.1548 4.1548 6.7085 6.7085 8.9044 8.9044 9.2418 9.2418 9.2714 9.2714 10.0562 10.0562 k = 0.0116 0.0067 0.2749 ( 4346 PWs) bands (ev): -28.7127 -28.7127 -28.6747 -28.6747 -11.5506 -11.5506 -11.4209 -11.4209 -10.4854 -10.4854 -10.3181 -10.3181 -10.2914 -10.2914 -10.2222 -10.2222 -7.2587 -7.2587 0.7982 0.7982 2.9196 2.9196 3.3248 3.3248 3.7353 3.7353 4.1524 4.1524 6.7018 6.7018 8.9077 8.9077 9.2463 9.2463 9.2766 9.2766 10.0431 10.0431 k = 0.0233 0.0134 0.2749 ( 4344 PWs) bands (ev): -28.7126 -28.7126 -28.6746 -28.6746 -11.5507 -11.5507 -11.4213 -11.4213 -10.4854 -10.4854 -10.3195 -10.3195 -10.2906 -10.2906 -10.2227 -10.2227 -7.2577 -7.2577 0.8031 0.8031 2.9169 2.9169 3.3263 3.3263 3.7315 3.7315 4.1453 4.1453 6.6819 6.6819 8.9174 8.9174 9.2565 9.2565 9.2951 9.2951 9.9956 9.9956 k = 0.0349 0.0201 0.2749 ( 4340 PWs) bands (ev): -28.7125 -28.7125 -28.6746 -28.6746 -11.5508 -11.5508 -11.4219 -11.4219 -10.4855 -10.4855 -10.3218 -10.3218 -10.2893 -10.2893 -10.2236 -10.2236 -7.2560 -7.2560 0.8114 0.8114 2.9124 2.9124 3.3287 3.3287 3.7253 3.7253 4.1339 4.1339 6.6496 6.6496 8.9327 8.9327 9.2682 9.2682 9.3298 9.3298 9.9280 9.9280 k = 0.0465 0.0269 0.2749 ( 4340 PWs) bands (ev): -28.7123 -28.7123 -28.6746 -28.6746 -11.5510 -11.5510 -11.4227 -11.4227 -10.4856 -10.4856 -10.3246 -10.3246 -10.2879 -10.2879 -10.2248 -10.2248 -7.2537 -7.2537 0.8229 0.8229 2.9060 2.9060 3.3317 3.3317 3.7167 3.7167 4.1184 4.1184 6.6062 6.6062 8.9524 8.9524 9.2816 9.2816 9.3783 9.3783 9.8557 9.8557 k = 0.0581 0.0336 0.2749 ( 4338 PWs) bands (ev): -28.7121 -28.7121 -28.6746 -28.6746 -11.5512 -11.5512 -11.4237 -11.4237 -10.4857 -10.4857 -10.3279 -10.3279 -10.2864 -10.2864 -10.2263 -10.2263 -7.2507 -7.2507 0.8376 0.8376 2.8975 2.8975 3.3351 3.3351 3.7061 3.7061 4.0996 4.0996 6.5531 6.5531 8.9747 8.9747 9.2976 9.2976 9.4355 9.4355 9.7886 9.7886 k = 0.0698 0.0403 0.2749 ( 4326 PWs) bands (ev): -28.7118 -28.7118 -28.6745 -28.6745 -11.5515 -11.5515 -11.4250 -11.4250 -10.4859 -10.4859 -10.3315 -10.3315 -10.2849 -10.2849 -10.2280 -10.2280 -7.2471 -7.2471 0.8555 0.8555 2.8870 2.8870 3.3385 3.3385 3.6937 3.6937 4.0780 4.0780 6.4917 6.4917 8.9967 8.9967 9.3164 9.3164 9.4917 9.4917 9.7390 9.7390 k = 0.0814 0.0470 0.2749 ( 4338 PWs) bands (ev): -28.7115 -28.7115 -28.6745 -28.6745 -11.5518 -11.5518 -11.4265 -11.4265 -10.4861 -10.4861 -10.3355 -10.3355 -10.2836 -10.2836 -10.2301 -10.2301 -7.2428 -7.2428 0.8765 0.8765 2.8742 2.8742 3.3414 3.3414 3.6802 3.6802 4.0543 4.0543 6.4236 6.4236 9.0147 9.0147 9.3382 9.3382 9.5252 9.5252 9.7304 9.7304 k = 0.0930 0.0537 0.2749 ( 4340 PWs) bands (ev): -28.7111 -28.7111 -28.6744 -28.6744 -11.5522 -11.5522 -11.4282 -11.4282 -10.4863 -10.4863 -10.3396 -10.3396 -10.2824 -10.2824 -10.2324 -10.2324 -7.2380 -7.2380 0.9006 0.9006 2.8589 2.8589 3.3430 3.3430 3.6661 3.6661 4.0293 4.0293 6.3501 6.3501 9.0243 9.0243 9.3628 9.3628 9.5223 9.5223 9.7776 9.7776 k = 0.1047 0.0604 0.2749 ( 4340 PWs) bands (ev): -28.7107 -28.7107 -28.6744 -28.6744 -11.5526 -11.5526 -11.4301 -11.4301 -10.4866 -10.4866 -10.3440 -10.3440 -10.2815 -10.2815 -10.2349 -10.2349 -7.2325 -7.2325 0.9276 0.9276 2.8409 2.8409 3.3426 3.3426 3.6527 3.6527 4.0035 4.0035 6.2724 6.2724 9.0212 9.0212 9.3902 9.3902 9.5070 9.5070 9.8550 9.8550 k = 0.1163 0.0671 0.2749 ( 4332 PWs) bands (ev): -28.7102 -28.7102 -28.6743 -28.6743 -11.5531 -11.5531 -11.4323 -11.4323 -10.4869 -10.4869 -10.3485 -10.3485 -10.2807 -10.2807 -10.2375 -10.2375 -7.2265 -7.2265 0.9575 0.9575 2.8200 2.8200 3.3393 3.3393 3.6410 3.6410 3.9776 3.9776 6.1916 6.1916 9.0040 9.0040 9.4200 9.4200 9.4964 9.4964 9.9349 9.9349 k = 0.1279 0.0738 0.2749 ( 4336 PWs) bands (ev): -28.7097 -28.7097 -28.6743 -28.6743 -11.5536 -11.5536 -11.4346 -11.4346 -10.4872 -10.4872 -10.3531 -10.3531 -10.2803 -10.2803 -10.2402 -10.2402 -7.2200 -7.2200 0.9902 0.9902 2.7959 2.7959 3.3324 3.3324 3.6322 3.6322 3.9520 3.9520 6.1085 6.1085 8.9745 8.9745 9.4519 9.4519 9.4917 9.4917 9.9909 9.9909 k = 0.1395 0.0806 0.2749 ( 4332 PWs) bands (ev): -28.7091 -28.7091 -28.6742 -28.6742 -11.5541 -11.5541 -11.4371 -11.4371 -10.4875 -10.4875 -10.3578 -10.3578 -10.2803 -10.2803 -10.2429 -10.2429 -7.2129 -7.2129 1.0255 1.0255 2.7684 2.7684 3.3216 3.3216 3.6270 3.6270 3.9269 3.9269 6.0238 6.0238 8.9368 8.9368 9.4822 9.4822 9.4915 9.4915 10.0227 10.0227 k = 0.1512 0.0873 0.2749 ( 4334 PWs) bands (ev): -28.7085 -28.7085 -28.6742 -28.6742 -11.5547 -11.5547 -11.4398 -11.4398 -10.4879 -10.4879 -10.3626 -10.3626 -10.2806 -10.2806 -10.2455 -10.2455 -7.2054 -7.2054 1.0632 1.0632 2.7374 2.7374 3.3071 3.3071 3.6258 3.6258 3.9027 3.9027 5.9383 5.9383 8.8949 8.8949 9.4792 9.4792 9.5222 9.5222 10.0518 10.0518 k = 0.1628 0.0940 0.2749 ( 4336 PWs) bands (ev): -28.7079 -28.7079 -28.6741 -28.6741 -11.5553 -11.5553 -11.4427 -11.4427 -10.4883 -10.4883 -10.3675 -10.3675 -10.2814 -10.2814 -10.2481 -10.2481 -7.1974 -7.1974 1.1033 1.1033 2.7027 2.7027 3.2896 3.2896 3.6282 3.6282 3.8795 3.8795 5.8524 5.8524 8.8521 8.8521 9.4652 9.4652 9.5578 9.5578 10.0854 10.0854 k = 0.1744 0.1007 0.2749 ( 4336 PWs) bands (ev): -28.7072 -28.7072 -28.6741 -28.6741 -11.5559 -11.5559 -11.4457 -11.4457 -10.4887 -10.4887 -10.3724 -10.3724 -10.2826 -10.2826 -10.2504 -10.2504 -7.1890 -7.1890 1.1456 1.1456 2.6644 2.6644 3.2701 3.2701 3.6335 3.6335 3.8576 3.8576 5.7665 5.7665 8.8105 8.8105 9.4438 9.4438 9.5934 9.5934 10.1222 10.1222 k = 0.1860 0.1074 0.2749 ( 4340 PWs) bands (ev): -28.7065 -28.7065 -28.6740 -28.6740 -11.5566 -11.5566 -11.4488 -11.4488 -10.4892 -10.4892 -10.3773 -10.3773 -10.2844 -10.2844 -10.2524 -10.2524 -7.1802 -7.1802 1.1898 1.1898 2.6228 2.6228 3.2497 3.2497 3.6406 3.6406 3.8372 3.8372 5.6811 5.6811 8.7717 8.7717 9.4156 9.4156 9.6278 9.6278 10.1558 10.1558 k = 0.1977 0.1141 0.2749 ( 4340 PWs) bands (ev): -28.7058 -28.7058 -28.6740 -28.6740 -11.5572 -11.5572 -11.4521 -11.4521 -10.4897 -10.4897 -10.3823 -10.3823 -10.2866 -10.2866 -10.2542 -10.2542 -7.1711 -7.1711 1.2356 1.2356 2.5781 2.5781 3.2293 3.2293 3.6485 3.6485 3.8188 3.8188 5.5963 5.5963 8.7365 8.7365 9.3817 9.3817 9.6597 9.6597 10.1827 10.1827 k = 0.2093 0.1208 0.2749 ( 4344 PWs) bands (ev): -28.7051 -28.7051 -28.6739 -28.6739 -11.5579 -11.5579 -11.4555 -11.4555 -10.4902 -10.4902 -10.3872 -10.3872 -10.2892 -10.2892 -10.2557 -10.2557 -7.1617 -7.1617 1.2830 1.2830 2.5309 2.5309 3.2096 3.2096 3.6556 3.6556 3.8032 3.8032 5.5125 5.5125 8.7058 8.7058 9.3433 9.3433 9.6878 9.6878 10.2092 10.2092 k = 0.2209 0.1276 0.2749 ( 4350 PWs) bands (ev): -28.7043 -28.7043 -28.6739 -28.6739 -11.5586 -11.5586 -11.4591 -11.4591 -10.4908 -10.4908 -10.3921 -10.3921 -10.2921 -10.2921 -10.2570 -10.2570 -7.1521 -7.1521 1.3314 1.3314 2.4818 2.4818 3.1908 3.1908 3.6604 3.6604 3.7915 3.7915 5.4299 5.4299 8.6800 8.6800 9.3013 9.3013 9.7110 9.7110 10.2402 10.2402 k = 0.2326 0.1343 0.2749 ( 4346 PWs) bands (ev): -28.7035 -28.7035 -28.6739 -28.6739 -11.5593 -11.5593 -11.4627 -11.4627 -10.4913 -10.4913 -10.3969 -10.3969 -10.2953 -10.2953 -10.2582 -10.2582 -7.1422 -7.1422 1.3805 1.3805 2.4316 2.4316 3.1734 3.1734 3.6611 3.6611 3.7848 3.7848 5.3486 5.3486 8.6593 8.6593 9.2566 9.2566 9.7284 9.7284 10.2744 10.2744 k = 0.2442 0.1410 0.2749 ( 4350 PWs) bands (ev): -28.7027 -28.7027 -28.6739 -28.6739 -11.5600 -11.5600 -11.4663 -11.4663 -10.4920 -10.4920 -10.4017 -10.4017 -10.2987 -10.2987 -10.2592 -10.2592 -7.1322 -7.1322 1.4298 1.4298 2.3812 2.3812 3.1575 3.1575 3.6569 3.6569 3.7836 3.7836 5.2688 5.2688 8.6441 8.6441 9.2099 9.2099 9.7399 9.7399 10.2913 10.2913 k = 0.2558 0.1477 0.2749 ( 4350 PWs) bands (ev): -28.7018 -28.7018 -28.6739 -28.6739 -11.5607 -11.5607 -11.4701 -11.4701 -10.4926 -10.4926 -10.4064 -10.4064 -10.3022 -10.3022 -10.2601 -10.2601 -7.1221 -7.1221 1.4786 1.4786 2.3315 2.3315 3.1432 3.1432 3.6483 3.6483 3.7871 3.7871 5.1907 5.1907 8.6344 8.6344 9.1619 9.1619 9.7458 9.7458 10.2942 10.2942 k = 0.2674 0.1544 0.2749 ( 4350 PWs) bands (ev): -28.7010 -28.7010 -28.6739 -28.6739 -11.5613 -11.5613 -11.4739 -11.4739 -10.4933 -10.4933 -10.4110 -10.4110 -10.3056 -10.3056 -10.2610 -10.2610 -7.1120 -7.1120 1.5260 1.5260 2.2837 2.2837 3.1305 3.1305 3.6365 3.6365 3.7937 3.7937 5.1144 5.1144 8.6302 8.6302 9.1130 9.1130 9.7468 9.7468 10.2917 10.2917 k = 0.2791 0.1611 0.2749 ( 4342 PWs) bands (ev): -28.7002 -28.7002 -28.6740 -28.6740 -11.5619 -11.5619 -11.4777 -11.4777 -10.4940 -10.4940 -10.4155 -10.4155 -10.3091 -10.3091 -10.2619 -10.2619 -7.1019 -7.1019 1.5710 1.5710 2.2392 2.2392 3.1195 3.1195 3.6228 3.6228 3.8020 3.8020 5.0401 5.0401 8.6316 8.6316 9.0638 9.0638 9.7437 9.7437 10.2857 10.2857 k = 0.2907 0.1678 0.2749 ( 4338 PWs) bands (ev): -28.6993 -28.6993 -28.6740 -28.6740 -11.5625 -11.5625 -11.4815 -11.4815 -10.4947 -10.4947 -10.4198 -10.4198 -10.3124 -10.3124 -10.2628 -10.2628 -7.0918 -7.0918 1.6117 1.6117 2.1998 2.1998 3.1102 3.1102 3.6082 3.6082 3.8105 3.8105 4.9678 4.9678 8.6383 8.6383 9.0148 9.0148 9.7375 9.7375 10.2774 10.2774 k = 0.3023 0.1745 0.2749 ( 4338 PWs) bands (ev): -28.6985 -28.6985 -28.6741 -28.6741 -11.5631 -11.5631 -11.4853 -11.4853 -10.4954 -10.4954 -10.4241 -10.4241 -10.3157 -10.3157 -10.2636 -10.2636 -7.0819 -7.0819 1.6460 1.6460 2.1680 2.1680 3.1028 3.1028 3.5933 3.5933 3.8186 3.8186 4.8979 4.8979 8.6503 8.6503 8.9664 8.9664 9.7288 9.7288 10.2673 10.2673 k = 0.3140 0.1813 0.2749 ( 4326 PWs) bands (ev): -28.6976 -28.6976 -28.6741 -28.6741 -11.5635 -11.5635 -11.4891 -11.4891 -10.4961 -10.4961 -10.4282 -10.4282 -10.3187 -10.3187 -10.2645 -10.2645 -7.0721 -7.0721 1.6713 1.6713 2.1463 2.1463 3.0974 3.0974 3.5784 3.5784 3.8257 3.8257 4.8304 4.8304 8.6672 8.6672 8.9190 8.9190 9.7185 9.7185 10.2558 10.2558 k = 0.3256 0.1880 0.2749 ( 4322 PWs) bands (ev): -28.6968 -28.6968 -28.6742 -28.6742 -11.5640 -11.5640 -11.4928 -11.4928 -10.4968 -10.4968 -10.4322 -10.4322 -10.3217 -10.3217 -10.2654 -10.2654 -7.0626 -7.0626 1.6851 1.6851 2.1370 2.1370 3.0941 3.0941 3.5637 3.5637 3.8311 3.8311 4.7656 4.7656 8.6886 8.6886 8.8729 8.8729 9.7069 9.7069 10.2433 10.2433 k = 0.3372 0.1947 0.2749 ( 4318 PWs) bands (ev): -28.6959 -28.6959 -28.6743 -28.6743 -11.5644 -11.5644 -11.4965 -11.4965 -10.4975 -10.4975 -10.4360 -10.4360 -10.3244 -10.3244 -10.2663 -10.2663 -7.0534 -7.0534 1.6866 1.6866 2.1411 2.1411 3.0930 3.0930 3.5494 3.5494 3.8345 3.8345 4.7037 4.7037 8.7142 8.7142 8.8287 8.8287 9.6947 9.6947 10.2297 10.2297 k = 0.3488 0.2014 0.2749 ( 4318 PWs) bands (ev): -28.6951 -28.6951 -28.6745 -28.6745 -11.5647 -11.5647 -11.5001 -11.5001 -10.4982 -10.4982 -10.4396 -10.4396 -10.3269 -10.3269 -10.2671 -10.2671 -7.0445 -7.0445 1.6771 1.6771 2.1570 2.1570 3.0945 3.0945 3.5357 3.5357 3.8353 3.8353 4.6452 4.6452 8.7424 8.7424 8.7874 8.7874 9.6822 9.6822 10.2154 10.2154 k = 0.3605 0.2081 0.2749 ( 4330 PWs) bands (ev): -28.6944 -28.6944 -28.6746 -28.6746 -11.5649 -11.5649 -11.5036 -11.5036 -10.4989 -10.4989 -10.4431 -10.4431 -10.3292 -10.3292 -10.2680 -10.2680 -7.0360 -7.0360 1.6595 1.6595 2.1814 2.1814 3.0988 3.0988 3.5225 3.5225 3.8333 3.8333 4.5903 4.5903 8.7424 8.7424 8.7798 8.7798 9.6697 9.6697 10.2004 10.2004 k = 0.3721 0.2148 0.2749 ( 4326 PWs) bands (ev): -28.6936 -28.6936 -28.6747 -28.6747 -11.5651 -11.5651 -11.5069 -11.5069 -10.4995 -10.4995 -10.4463 -10.4463 -10.3312 -10.3312 -10.2689 -10.2689 -7.0280 -7.0280 1.6369 1.6369 2.2112 2.2112 3.1061 3.1061 3.5100 3.5100 3.8280 3.8280 4.5395 4.5395 8.7062 8.7062 8.8134 8.8134 9.6575 9.6575 10.1849 10.1849 k = 0.3837 0.2215 0.2749 ( 4330 PWs) bands (ev): -28.6929 -28.6929 -28.6749 -28.6749 -11.5652 -11.5652 -11.5101 -11.5101 -10.5001 -10.5001 -10.4494 -10.4494 -10.3331 -10.3331 -10.2697 -10.2697 -7.0205 -7.0205 1.6118 1.6118 2.2433 2.2433 3.1165 3.1165 3.4982 3.4982 3.8190 3.8190 4.4932 4.4932 8.6712 8.6712 8.8501 8.8501 9.6458 9.6458 10.1693 10.1693 k = 0.3953 0.2283 0.2749 ( 4332 PWs) bands (ev): -28.6922 -28.6922 -28.6751 -28.6751 -11.5652 -11.5652 -11.5131 -11.5131 -10.5006 -10.5006 -10.4522 -10.4522 -10.3347 -10.3347 -10.2705 -10.2705 -7.0135 -7.0135 1.5862 1.5862 2.2757 2.2757 3.1305 3.1305 3.4870 3.4870 3.8061 3.8061 4.4517 4.4517 8.6389 8.6389 8.8879 8.8879 9.6347 9.6347 10.1538 10.1538 k = 0.4070 0.2350 0.2749 ( 4332 PWs) bands (ev): -28.6915 -28.6915 -28.6752 -28.6752 -11.5652 -11.5652 -11.5160 -11.5160 -10.5011 -10.5011 -10.4548 -10.4548 -10.3361 -10.3361 -10.2712 -10.2712 -7.0071 -7.0071 1.5614 1.5614 2.3067 2.3067 3.1479 3.1479 3.4764 3.4764 3.7893 3.7893 4.4154 4.4154 8.6095 8.6095 8.9258 8.9258 9.6245 9.6245 10.1388 10.1388 k = 0.4186 0.2417 0.2749 ( 4328 PWs) bands (ev): -28.6909 -28.6909 -28.6754 -28.6754 -11.5651 -11.5651 -11.5185 -11.5185 -10.5015 -10.5015 -10.4571 -10.4571 -10.3373 -10.3373 -10.2719 -10.2719 -7.0014 -7.0014 1.5381 1.5381 2.3353 2.3353 3.1689 3.1689 3.4663 3.4663 3.7688 3.7688 4.3845 4.3845 8.5832 8.5832 8.9628 8.9628 9.6153 9.6153 10.1246 10.1246 k = 0.4302 0.2484 0.2749 ( 4324 PWs) bands (ev): -28.6904 -28.6904 -28.6756 -28.6756 -11.5650 -11.5650 -11.5209 -11.5209 -10.5019 -10.5019 -10.4592 -10.4592 -10.3384 -10.3384 -10.2725 -10.2725 -6.9964 -6.9964 1.5171 1.5171 2.3607 2.3607 3.1931 3.1931 3.4564 3.4564 3.7452 3.7452 4.3587 4.3587 8.5602 8.5602 8.9978 8.9978 9.6070 9.6070 10.1116 10.1116 k = 0.4419 0.2551 0.2749 ( 4318 PWs) bands (ev): -28.6899 -28.6899 -28.6757 -28.6757 -11.5648 -11.5648 -11.5229 -11.5229 -10.5022 -10.5022 -10.4610 -10.4610 -10.3392 -10.3392 -10.2730 -10.2730 -6.9920 -6.9920 1.4987 1.4987 2.3825 2.3825 3.2203 3.2203 3.4465 3.4465 3.7194 3.7194 4.3379 4.3379 8.5406 8.5406 9.0297 9.0297 9.6000 9.6000 10.1002 10.1002 k = 0.4535 0.2618 0.2749 ( 4310 PWs) bands (ev): -28.6895 -28.6895 -28.6759 -28.6759 -11.5647 -11.5647 -11.5247 -11.5247 -10.5024 -10.5024 -10.4625 -10.4624 -10.3399 -10.3399 -10.2735 -10.2735 -6.9885 -6.9885 1.4834 1.4834 2.4004 2.4004 3.2497 3.2497 3.4360 3.4360 3.6931 3.6931 4.3217 4.3217 8.5244 8.5244 9.0575 9.0575 9.5941 9.5941 10.0905 10.0905 k = 0.4651 0.2685 0.2749 ( 4310 PWs) bands (ev): -28.6891 -28.6891 -28.6760 -28.6760 -11.5645 -11.5645 -11.5261 -11.5261 -10.5026 -10.5026 -10.4636 -10.4636 -10.3404 -10.3404 -10.2738 -10.2738 -6.9856 -6.9856 1.4712 1.4712 2.4143 2.4143 3.2803 3.2803 3.4241 3.4241 3.6683 3.6683 4.3097 4.3097 8.5117 8.5117 9.0803 9.0803 9.5895 9.5895 10.0829 10.0829 k = 0.4767 0.2752 0.2749 ( 4308 PWs) bands (ev): -28.6889 -28.6889 -28.6761 -28.6761 -11.5644 -11.5644 -11.5271 -11.5271 -10.5027 -10.5027 -10.4645 -10.4645 -10.3408 -10.3408 -10.2741 -10.2741 -6.9836 -6.9836 1.4624 1.4624 2.4241 2.4241 3.3110 3.3110 3.4096 3.4096 3.6475 3.6475 4.3014 4.3014 8.5026 8.5026 9.0973 9.0973 9.5861 9.5861 10.0773 10.0773 k = 0.4884 0.2820 0.2749 ( 4310 PWs) bands (ev): -28.6888 -28.6888 -28.6762 -28.6762 -11.5643 -11.5643 -11.5277 -11.5277 -10.5028 -10.5028 -10.4650 -10.4650 -10.3410 -10.3410 -10.2743 -10.2743 -6.9824 -6.9824 1.4571 1.4571 2.4300 2.4300 3.3399 3.3399 3.3919 3.3919 3.6335 3.6335 4.2966 4.2966 8.4971 8.4971 9.1077 9.1077 9.5841 9.5841 10.0740 10.0740 k = 0.5000 0.2887 0.2749 ( 4312 PWs) bands (ev): -28.6887 -28.6887 -28.6762 -28.6762 -11.5642 -11.5642 -11.5279 -11.5279 -10.5028 -10.5028 -10.4651 -10.4651 -10.3411 -10.3411 -10.2743 -10.2743 -6.9820 -6.9820 1.4553 1.4553 2.4320 2.4320 3.3599 3.3599 3.3759 3.3759 3.6286 3.6286 4.2950 4.2950 8.4953 8.4953 9.1112 9.1112 9.5835 9.5835 10.0729 10.0729 k = 0.5000 0.2887 0.2749 ( 4312 PWs) bands (ev): -28.6887 -28.6887 -28.6762 -28.6762 -11.5642 -11.5642 -11.5279 -11.5279 -10.5028 -10.5028 -10.4651 -10.4651 -10.3411 -10.3411 -10.2743 -10.2743 -6.9820 -6.9820 1.4553 1.4553 2.4320 2.4320 3.3599 3.3599 3.3759 3.3759 3.6286 3.6286 4.2950 4.2950 8.4953 8.4953 9.1112 9.1112 9.5835 9.5835 10.0729 10.0729 k = 0.4933 0.3002 0.2749 ( 4308 PWs) bands (ev): -28.6887 -28.6887 -28.6762 -28.6762 -11.5642 -11.5642 -11.5280 -11.5280 -10.5029 -10.5029 -10.4650 -10.4650 -10.3412 -10.3412 -10.2744 -10.2744 -6.9818 -6.9818 1.4560 1.4560 2.4322 2.4322 3.3597 3.3597 3.3737 3.3737 3.6287 3.6287 4.2946 4.2946 8.5006 8.5006 9.1119 9.1119 9.5827 9.5827 10.0735 10.0735 k = 0.4867 0.3118 0.2749 ( 4308 PWs) bands (ev): -28.6886 -28.6886 -28.6762 -28.6762 -11.5642 -11.5642 -11.5281 -11.5281 -10.5032 -10.5032 -10.4646 -10.4646 -10.3416 -10.3416 -10.2748 -10.2748 -6.9814 -6.9814 1.4583 1.4583 2.4328 2.4328 3.3561 3.3561 3.3702 3.3702 3.6291 3.6291 4.2933 4.2933 8.5164 8.5164 9.1140 9.1140 9.5806 9.5806 10.0753 10.0753 k = 0.4800 0.3233 0.2749 ( 4312 PWs) bands (ev): -28.6886 -28.6886 -28.6762 -28.6762 -11.5641 -11.5641 -11.5282 -11.5282 -10.5037 -10.5037 -10.4638 -10.4638 -10.3421 -10.3421 -10.2754 -10.2754 -6.9806 -6.9806 1.4621 1.4621 2.4338 2.4338 3.3430 3.3430 3.3715 3.3715 3.6300 3.6300 4.2912 4.2912 8.5424 8.5424 9.1175 9.1175 9.5770 9.5770 10.0785 10.0785 k = 0.4733 0.3349 0.2749 ( 4320 PWs) bands (ev): -28.6885 -28.6885 -28.6763 -28.6763 -11.5639 -11.5639 -11.5285 -11.5285 -10.5043 -10.5043 -10.4628 -10.4628 -10.3429 -10.3429 -10.2762 -10.2762 -6.9796 -6.9796 1.4674 1.4674 2.4351 2.4351 3.3222 3.3222 3.3761 3.3761 3.6313 3.6313 4.2882 4.2882 8.5780 8.5780 9.1225 9.1225 9.5724 9.5724 10.0832 10.0832 k = 0.4667 0.3464 0.2749 ( 4318 PWs) bands (ev): -28.6883 -28.6883 -28.6763 -28.6763 -11.5637 -11.5637 -11.5288 -11.5288 -10.5050 -10.5050 -10.4616 -10.4616 -10.3439 -10.3439 -10.2773 -10.2773 -6.9783 -6.9783 1.4740 1.4740 2.4367 2.4368 3.2953 3.2953 3.3827 3.3827 3.6333 3.6333 4.2843 4.2843 8.6225 8.6225 9.1290 9.1290 9.5668 9.5668 10.0894 10.0894 k = 0.4600 0.3580 0.2749 ( 4330 PWs) bands (ev): -28.6882 -28.6882 -28.6764 -28.6764 -11.5635 -11.5635 -11.5292 -11.5292 -10.5059 -10.5059 -10.4601 -10.4601 -10.3452 -10.3452 -10.2785 -10.2785 -6.9767 -6.9767 1.4821 1.4821 2.4387 2.4387 3.2632 3.2632 3.3908 3.3908 3.6359 3.6359 4.2795 4.2795 8.6751 8.6751 9.1370 9.1370 9.5606 9.5606 10.0976 10.0976 k = 0.4533 0.3695 0.2749 ( 4326 PWs) bands (ev): -28.6880 -28.6880 -28.6765 -28.6765 -11.5633 -11.5633 -11.5297 -11.5297 -10.5068 -10.5068 -10.4584 -10.4584 -10.3467 -10.3467 -10.2799 -10.2799 -6.9749 -6.9749 1.4915 1.4915 2.4408 2.4408 3.2266 3.2266 3.4003 3.4003 3.6392 3.6392 4.2738 4.2738 8.7346 8.7346 9.1467 9.1467 9.5540 9.5540 10.1079 10.1079 k = 0.4467 0.3811 0.2749 ( 4338 PWs) bands (ev): -28.6877 -28.6877 -28.6766 -28.6766 -11.5630 -11.5630 -11.5302 -11.5302 -10.5079 -10.5079 -10.4565 -10.4565 -10.3484 -10.3484 -10.2814 -10.2814 -6.9729 -6.9729 1.5022 1.5022 2.4431 2.4431 3.1861 3.1861 3.4111 3.4111 3.6432 3.6432 4.2671 4.2671 8.7999 8.7999 9.1580 9.1580 9.5473 9.5473 10.1209 10.1209 k = 0.4400 0.3926 0.2749 ( 4334 PWs) bands (ev): -28.6875 -28.6875 -28.6767 -28.6767 -11.5627 -11.5627 -11.5308 -11.5308 -10.5090 -10.5090 -10.4544 -10.4544 -10.3503 -10.3503 -10.2830 -10.2830 -6.9707 -6.9707 1.5141 1.5141 2.4454 2.4454 3.1426 3.1426 3.4232 3.4232 3.6480 3.6480 4.2593 4.2593 8.8695 8.8695 9.1711 9.1711 9.5409 9.5409 10.1370 10.1370 k = 0.4333 0.4041 0.2749 ( 4338 PWs) bands (ev): -28.6872 -28.6872 -28.6768 -28.6768 -11.5623 -11.5623 -11.5315 -11.5315 -10.5101 -10.5101 -10.4521 -10.4521 -10.3525 -10.3525 -10.2847 -10.2847 -6.9683 -6.9683 1.5270 1.5270 2.4477 2.4477 3.0967 3.0967 3.4363 3.4363 3.6533 3.6533 4.2504 4.2504 8.9418 8.9418 9.1861 9.1861 9.5351 9.5351 10.1569 10.1569 k = 0.4267 0.4157 0.2749 ( 4338 PWs) bands (ev): -28.6869 -28.6869 -28.6770 -28.6770 -11.5619 -11.5619 -11.5322 -11.5322 -10.5113 -10.5113 -10.4497 -10.4497 -10.3549 -10.3549 -10.2864 -10.2864 -6.9659 -6.9659 1.5408 1.5408 2.4498 2.4498 3.0495 3.0495 3.4505 3.4505 3.6594 3.6594 4.2404 4.2404 9.0151 9.0151 9.2031 9.2031 9.5300 9.5300 10.1812 10.1812 k = 0.4200 0.4272 0.2749 ( 4334 PWs) bands (ev): -28.6866 -28.6866 -28.6771 -28.6771 -11.5615 -11.5615 -11.5330 -11.5330 -10.5125 -10.5125 -10.4471 -10.4471 -10.3575 -10.3575 -10.2881 -10.2881 -6.9633 -6.9633 1.5555 1.5555 2.4516 2.4516 3.0016 3.0016 3.4655 3.4655 3.6660 3.6660 4.2292 4.2292 9.0873 9.0873 9.2225 9.2225 9.5260 9.5260 10.2108 10.2108 k = 0.4133 0.4388 0.2749 ( 4334 PWs) bands (ev): -28.6862 -28.6862 -28.6773 -28.6773 -11.5610 -11.5610 -11.5338 -11.5338 -10.5137 -10.5137 -10.4444 -10.4444 -10.3603 -10.3603 -10.2898 -10.2898 -6.9606 -6.9606 1.5707 1.5707 2.4528 2.4528 2.9541 2.9541 3.4814 3.4814 3.6731 3.6731 4.2167 4.2167 9.1556 9.1556 9.2450 9.2450 9.5232 9.5232 10.2464 10.2464 k = 0.4067 0.4503 0.2749 ( 4330 PWs) bands (ev): -28.6858 -28.6858 -28.6775 -28.6775 -11.5605 -11.5605 -11.5347 -11.5347 -10.5148 -10.5148 -10.4415 -10.4415 -10.3633 -10.3633 -10.2915 -10.2915 -6.9580 -6.9580 1.5864 1.5864 2.4532 2.4532 2.9077 2.9077 3.4979 3.4979 3.6806 3.6806 4.2030 4.2030 9.2155 9.2155 9.2734 9.2734 9.5217 9.5217 10.2886 10.2886 k = 0.4000 0.4619 0.2749 ( 4322 PWs) bands (ev): -28.6855 -28.6855 -28.6777 -28.6777 -11.5599 -11.5599 -11.5357 -11.5357 -10.5160 -10.5160 -10.4385 -10.4385 -10.3665 -10.3665 -10.2930 -10.2930 -6.9553 -6.9553 1.6023 1.6023 2.4527 2.4527 2.8635 2.8635 3.5150 3.5150 3.6885 3.6885 4.1882 4.1882 9.2602 9.2602 9.3129 9.3129 9.5216 9.5216 10.3379 10.3379 k = 0.3933 0.4734 0.2749 ( 4326 PWs) bands (ev): -28.6851 -28.6851 -28.6779 -28.6779 -11.5594 -11.5594 -11.5367 -11.5367 -10.5171 -10.5171 -10.4354 -10.4354 -10.3699 -10.3699 -10.2945 -10.2945 -6.9528 -6.9528 1.6182 1.6182 2.4508 2.4508 2.8223 2.8223 3.5325 3.5325 3.6965 3.6965 4.1721 4.1721 9.2922 9.2922 9.3595 9.3595 9.5230 9.5230 10.3940 10.3940 k = 0.3867 0.4850 0.2749 ( 4326 PWs) bands (ev): -28.6846 -28.6846 -28.6782 -28.6782 -11.5588 -11.5588 -11.5377 -11.5377 -10.5181 -10.5181 -10.4322 -10.4322 -10.3735 -10.3735 -10.2959 -10.2959 -6.9503 -6.9503 1.6336 1.6336 2.4473 2.4473 2.7851 2.7851 3.5503 3.5503 3.7044 3.7044 4.1552 4.1552 9.3197 9.3197 9.4037 9.4037 9.5260 9.5260 10.4562 10.4562 k = 0.3800 0.4965 0.2749 ( 4318 PWs) bands (ev): -28.6842 -28.6842 -28.6785 -28.6785 -11.5581 -11.5581 -11.5387 -11.5387 -10.5190 -10.5190 -10.4289 -10.4289 -10.3771 -10.3771 -10.2971 -10.2971 -6.9480 -6.9480 1.6484 1.6484 2.4421 2.4421 2.7528 2.7528 3.5682 3.5682 3.7120 3.7120 4.1375 4.1375 9.3460 9.3460 9.4415 9.4415 9.5306 9.5306 10.5225 10.5225 k = 0.3733 0.5081 0.2749 ( 4310 PWs) bands (ev): -28.6838 -28.6838 -28.6788 -28.6788 -11.5575 -11.5575 -11.5398 -11.5398 -10.5199 -10.5199 -10.4255 -10.4255 -10.3809 -10.3809 -10.2981 -10.2981 -6.9458 -6.9458 1.6620 1.6620 2.4351 2.4351 2.7258 2.7258 3.5863 3.5863 3.7189 3.7189 4.1195 4.1195 9.3714 9.3714 9.4715 9.4715 9.5370 9.5370 10.5898 10.5898 k = 0.3667 0.5196 0.2749 ( 4298 PWs) bands (ev): -28.6833 -28.6833 -28.6791 -28.6791 -11.5568 -11.5568 -11.5408 -11.5408 -10.5206 -10.5206 -10.4220 -10.4220 -10.3847 -10.3847 -10.2991 -10.2991 -6.9439 -6.9439 1.6743 1.6743 2.4268 2.4268 2.7043 2.7043 3.6042 3.6042 3.7246 3.7246 4.1017 4.1017 9.3959 9.3959 9.4933 9.4933 9.5454 9.5454 10.6528 10.6528 k = 0.3600 0.5312 0.2749 ( 4298 PWs) bands (ev): -28.6829 -28.6829 -28.6794 -28.6794 -11.5562 -11.5562 -11.5417 -11.5417 -10.5212 -10.5212 -10.4185 -10.4185 -10.3885 -10.3885 -10.2998 -10.2998 -6.9422 -6.9422 1.6847 1.6847 2.4180 2.4180 2.6883 2.6883 3.6218 3.6218 3.7285 3.7285 4.0849 4.0849 9.4188 9.4188 9.5078 9.5078 9.5545 9.5545 10.7023 10.7023 k = 0.3533 0.5427 0.2749 ( 4298 PWs) bands (ev): -28.6824 -28.6824 -28.6798 -28.6798 -11.5556 -11.5556 -11.5426 -11.5426 -10.5218 -10.5218 -10.4149 -10.4149 -10.3924 -10.3924 -10.3004 -10.3004 -6.9409 -6.9409 1.6930 1.6930 2.4096 2.4096 2.6771 2.6771 3.6388 3.6388 3.7298 3.7298 4.0701 4.0701 9.4396 9.4396 9.5169 9.5169 9.5623 9.5623 10.7253 10.7253 k = 0.3467 0.5543 0.2749 ( 4294 PWs) bands (ev): -28.6819 -28.6819 -28.6802 -28.6802 -11.5551 -11.5551 -11.5433 -11.5433 -10.5221 -10.5221 -10.4112 -10.4112 -10.3963 -10.3963 -10.3008 -10.3008 -6.9399 -6.9399 1.6989 1.6989 2.4027 2.4027 2.6699 2.6699 3.6547 3.6547 3.7281 3.7281 4.0584 4.0584 9.4573 9.4573 9.5225 9.5225 9.5669 9.5669 10.7250 10.7250 k = 0.3400 0.5658 0.2749 ( 4286 PWs) bands (ev): -28.6815 -28.6815 -28.6806 -28.6806 -11.5547 -11.5547 -11.5438 -11.5438 -10.5224 -10.5224 -10.4076 -10.4076 -10.4001 -10.4001 -10.3011 -10.3011 -6.9392 -6.9392 1.7023 1.7023 2.3982 2.3982 2.6661 2.6661 3.6679 3.6679 3.7238 3.7238 4.0508 4.0508 9.4705 9.4705 9.5252 9.5252 9.5682 9.5682 10.7204 10.7204 k = 0.3333 0.5774 0.2749 ( 4284 PWs) bands (ev): -28.6810 -28.6810 -28.6810 -28.6810 -11.5546 -11.5546 -11.5440 -11.5440 -10.5224 -10.5224 -10.4039 -10.4039 -10.4038 -10.4038 -10.3012 -10.3012 -6.9390 -6.9390 1.7035 1.7035 2.3966 2.3966 2.6649 2.6649 3.6741 3.6741 3.7207 3.7207 4.0482 4.0482 9.4760 9.4760 9.5256 9.5256 9.5679 9.5679 10.7184 10.7184 k = 0.3333 0.5774 0.2749 ( 4284 PWs) bands (ev): -28.6810 -28.6810 -28.6810 -28.6810 -11.5546 -11.5546 -11.5440 -11.5440 -10.5224 -10.5224 -10.4039 -10.4039 -10.4038 -10.4038 -10.3012 -10.3012 -6.9390 -6.9390 1.7035 1.7035 2.3966 2.3966 2.6649 2.6649 3.6741 3.6741 3.7207 3.7207 4.0482 4.0482 9.4760 9.4760 9.5256 9.5256 9.5679 9.5679 10.7184 10.7184 k = 0.3267 0.5658 0.2749 ( 4284 PWs) bands (ev): -28.6815 -28.6815 -28.6806 -28.6806 -11.5548 -11.5548 -11.5438 -11.5438 -10.5224 -10.5224 -10.4075 -10.4075 -10.4001 -10.4001 -10.3011 -10.3011 -6.9393 -6.9393 1.7025 1.7025 2.3982 2.3982 2.6659 2.6659 3.6665 3.6665 3.7252 3.7252 4.0508 4.0508 9.4687 9.4687 9.5263 9.5263 9.5690 9.5690 10.7210 10.7210 k = 0.3200 0.5543 0.2749 ( 4294 PWs) bands (ev): -28.6820 -28.6820 -28.6801 -28.6801 -11.5552 -11.5552 -11.5432 -11.5432 -10.5221 -10.5221 -10.4111 -10.4111 -10.3964 -10.3964 -10.3008 -10.3008 -6.9400 -6.9400 1.6998 1.6998 2.4026 2.4026 2.6689 2.6689 3.6470 3.6470 3.7361 3.7361 4.0586 4.0586 9.4460 9.4460 9.5287 9.5287 9.5727 9.5727 10.7292 10.7292 k = 0.3133 0.5427 0.2749 ( 4294 PWs) bands (ev): -28.6825 -28.6825 -28.6797 -28.6797 -11.5558 -11.5558 -11.5423 -11.5423 -10.5217 -10.5217 -10.4144 -10.4144 -10.3927 -10.3927 -10.3004 -10.3004 -6.9411 -6.9411 1.6959 1.6959 2.4094 2.4094 2.6736 2.6736 3.6207 3.6207 3.7491 3.7491 4.0710 4.0710 9.4110 9.4110 9.5320 9.5320 9.5785 9.5785 10.7402 10.7402 k = 0.3067 0.5312 0.2749 ( 4298 PWs) bands (ev): -28.6831 -28.6831 -28.6793 -28.6793 -11.5565 -11.5565 -11.5411 -11.5411 -10.5212 -10.5212 -10.4177 -10.4177 -10.3890 -10.3890 -10.2998 -10.2998 -6.9428 -6.9428 1.6915 1.6915 2.4177 2.4177 2.6800 2.6800 3.5902 3.5902 3.7623 3.7623 4.0874 4.0874 9.3668 9.3668 9.5353 9.5353 9.5858 9.5858 10.7424 10.7424 k = 0.3000 0.5196 0.2749 ( 4318 PWs) bands (ev): -28.6837 -28.6837 -28.6788 -28.6788 -11.5573 -11.5573 -11.5397 -11.5397 -10.5204 -10.5204 -10.4207 -10.4207 -10.3853 -10.3853 -10.2991 -10.2991 -6.9451 -6.9451 1.6870 1.6870 2.4265 2.4265 2.6884 2.6884 3.5572 3.5572 3.7752 3.7752 4.1075 4.1075 9.3159 9.3159 9.5388 9.5388 9.5940 9.5940 10.7213 10.7213 k = 0.2933 0.5081 0.2749 ( 4314 PWs) bands (ev): -28.6843 -28.6843 -28.6784 -28.6784 -11.5582 -11.5582 -11.5380 -11.5380 -10.5196 -10.5196 -10.4236 -10.4236 -10.3816 -10.3816 -10.2982 -10.2982 -6.9479 -6.9479 1.6830 1.6830 2.4347 2.4347 2.6988 2.6988 3.5229 3.5229 3.7875 3.7875 4.1307 4.1307 9.2603 9.2603 9.5428 9.5428 9.6028 9.6028 10.6777 10.6777 k = 0.2867 0.4965 0.2749 ( 4316 PWs) bands (ev): -28.6849 -28.6849 -28.6780 -28.6780 -11.5590 -11.5590 -11.5362 -11.5362 -10.5185 -10.5185 -10.4262 -10.4262 -10.3780 -10.3780 -10.2972 -10.2972 -6.9512 -6.9512 1.6800 1.6800 2.4410 2.4410 2.7116 2.7116 3.4884 3.4884 3.7990 3.7990 4.1566 4.1566 9.2017 9.2017 9.5475 9.5475 9.6122 9.6122 10.6218 10.6218 k = 0.2800 0.4850 0.2749 ( 4328 PWs) bands (ev): -28.6855 -28.6855 -28.6776 -28.6776 -11.5599 -11.5599 -11.5342 -11.5342 -10.5174 -10.5174 -10.4285 -10.4285 -10.3743 -10.3743 -10.2960 -10.2960 -6.9551 -6.9551 1.6783 1.6783 2.4446 2.4446 2.7270 2.7270 3.4547 3.4547 3.8096 3.8096 4.1852 4.1852 9.1414 9.1414 9.5532 9.5532 9.6223 9.6223 10.5608 10.5608 k = 0.2733 0.4734 0.2749 ( 4332 PWs) bands (ev): -28.6862 -28.6862 -28.6773 -28.6773 -11.5606 -11.5606 -11.5320 -11.5320 -10.5161 -10.5161 -10.4307 -10.4307 -10.3707 -10.3707 -10.2947 -10.2947 -6.9596 -6.9596 1.6783 1.6783 2.4443 2.4443 2.7448 2.7448 3.4228 3.4228 3.8191 3.8191 4.2162 4.2162 9.0804 9.0804 9.5601 9.5601 9.6331 9.6331 10.4985 10.4985 k = 0.2667 0.4619 0.2749 ( 4326 PWs) bands (ev): -28.6869 -28.6869 -28.6769 -28.6769 -11.5613 -11.5613 -11.5297 -11.5297 -10.5147 -10.5147 -10.4325 -10.4325 -10.3671 -10.3671 -10.2933 -10.2933 -6.9646 -6.9646 1.6801 1.6801 2.4396 2.4396 2.7651 2.7651 3.3937 3.3937 3.8277 3.8277 4.2495 4.2495 9.0199 9.0199 9.5683 9.5683 9.6448 9.6448 10.4367 10.4367 k = 0.2600 0.4503 0.2749 ( 4318 PWs) bands (ev): -28.6876 -28.6876 -28.6766 -28.6766 -11.5620 -11.5620 -11.5272 -11.5272 -10.5132 -10.5132 -10.4340 -10.4340 -10.3636 -10.3636 -10.2918 -10.2918 -6.9701 -6.9701 1.6839 1.6839 2.4300 2.4300 2.7873 2.7873 3.3683 3.3683 3.8350 3.8350 4.2850 4.2850 8.9605 8.9605 9.5779 9.5779 9.6574 9.6574 10.3763 10.3763 k = 0.2533 0.4388 0.2749 ( 4316 PWs) bands (ev): -28.6884 -28.6884 -28.6763 -28.6763 -11.5625 -11.5625 -11.5246 -11.5246 -10.5116 -10.5116 -10.4352 -10.4352 -10.3600 -10.3600 -10.2902 -10.2902 -6.9762 -6.9762 1.6895 1.6895 2.4157 2.4157 2.8109 2.8109 3.3472 3.3472 3.8412 3.8412 4.3227 4.3227 8.9029 8.9029 9.5888 9.5888 9.6711 9.6711 10.3182 10.3182 k = 0.2467 0.4272 0.2749 ( 4310 PWs) bands (ev): -28.6891 -28.6891 -28.6760 -28.6760 -11.5630 -11.5630 -11.5218 -11.5218 -10.5100 -10.5100 -10.4360 -10.4360 -10.3565 -10.3565 -10.2886 -10.2886 -6.9828 -6.9828 1.6970 1.6970 2.3968 2.3968 2.8354 2.8354 3.3310 3.3310 3.8461 3.8461 4.3626 4.3626 8.8478 8.8478 9.6011 9.6011 9.6858 9.6858 10.2628 10.2628 k = 0.2400 0.4157 0.2749 ( 4306 PWs) bands (ev): -28.6899 -28.6899 -28.6757 -28.6757 -11.5634 -11.5634 -11.5189 -11.5189 -10.5084 -10.5084 -10.4365 -10.4365 -10.3529 -10.3529 -10.2868 -10.2868 -6.9899 -6.9899 1.7060 1.7060 2.3738 2.3738 2.8601 2.8601 3.3204 3.3204 3.8498 3.8498 4.4047 4.4047 8.7955 8.7955 9.6146 9.6146 9.7018 9.7018 10.2105 10.2105 k = 0.2333 0.4041 0.2749 ( 4316 PWs) bands (ev): -28.6907 -28.6907 -28.6755 -28.6755 -11.5637 -11.5637 -11.5159 -11.5159 -10.5068 -10.5068 -10.4367 -10.4367 -10.3494 -10.3494 -10.2851 -10.2851 -6.9975 -6.9975 1.7162 1.7162 2.3475 2.3475 2.8845 2.8845 3.3154 3.3154 3.8520 3.8520 4.4488 4.4488 8.7465 8.7465 9.6290 9.6290 9.7188 9.7188 10.1618 10.1618 k = 0.2267 0.3926 0.2749 ( 4324 PWs) bands (ev): -28.6916 -28.6916 -28.6752 -28.6752 -11.5639 -11.5639 -11.5128 -11.5128 -10.5052 -10.5052 -10.4364 -10.4364 -10.3458 -10.3458 -10.2833 -10.2833 -7.0055 -7.0055 1.7267 1.7267 2.3191 2.3191 2.9082 2.9082 3.3162 3.3162 3.8529 3.8529 4.4952 4.4952 8.7013 8.7013 9.6441 9.6441 9.7371 9.7371 10.1171 10.1171 k = 0.2200 0.3811 0.2749 ( 4336 PWs) bands (ev): -28.6924 -28.6924 -28.6750 -28.6750 -11.5640 -11.5640 -11.5095 -11.5095 -10.5037 -10.5037 -10.4358 -10.4358 -10.3422 -10.3422 -10.2815 -10.2815 -7.0140 -7.0140 1.7365 1.7365 2.2902 2.2902 2.9308 2.9308 3.3224 3.3224 3.8524 3.8524 4.5437 4.5437 8.6600 8.6600 9.6594 9.6594 9.7564 9.7564 10.0771 10.0771 k = 0.2133 0.3695 0.2749 ( 4332 PWs) bands (ev): -28.6932 -28.6932 -28.6748 -28.6748 -11.5641 -11.5641 -11.5062 -11.5062 -10.5022 -10.5022 -10.4347 -10.4347 -10.3386 -10.3386 -10.2797 -10.2797 -7.0228 -7.0228 1.7444 1.7444 2.2627 2.2627 2.9522 2.9522 3.3338 3.3338 3.8505 3.8505 4.5945 4.5945 8.6230 8.6230 9.6742 9.6742 9.7766 9.7766 10.0425 10.0425 k = 0.2067 0.3580 0.2749 ( 4324 PWs) bands (ev): -28.6941 -28.6941 -28.6746 -28.6746 -11.5640 -11.5640 -11.5027 -11.5027 -10.5008 -10.5008 -10.4332 -10.4332 -10.3349 -10.3349 -10.2779 -10.2779 -7.0319 -7.0319 1.7483 1.7483 2.2390 2.2390 2.9725 2.9725 3.3497 3.3497 3.8472 3.8472 4.6474 4.6474 8.5906 8.5906 9.6875 9.6875 9.7975 9.7975 10.0143 10.0143 k = 0.2000 0.3464 0.2749 ( 4328 PWs) bands (ev): -28.6950 -28.6950 -28.6745 -28.6745 -11.5639 -11.5639 -11.4992 -11.4992 -10.4995 -10.4995 -10.4314 -10.4314 -10.3312 -10.3312 -10.2761 -10.2761 -7.0414 -7.0414 1.7463 1.7463 2.2217 2.2217 2.9916 2.9916 3.3694 3.3694 3.8426 3.8426 4.7026 4.7026 8.5630 8.5630 9.6984 9.6984 9.8188 9.8188 9.9938 9.9938 k = 0.1933 0.3349 0.2749 ( 4336 PWs) bands (ev): -28.6958 -28.6958 -28.6743 -28.6743 -11.5636 -11.5636 -11.4956 -11.4956 -10.4983 -10.4983 -10.4291 -10.4291 -10.3275 -10.3275 -10.2744 -10.2744 -7.0511 -7.0511 1.7364 1.7364 2.2130 2.2130 3.0099 3.0099 3.3923 3.3923 3.8366 3.8366 4.7600 4.7600 8.5404 8.5404 9.7055 9.7055 9.8399 9.8399 9.9823 9.9823 k = 0.1867 0.3233 0.2749 ( 4344 PWs) bands (ev): -28.6967 -28.6967 -28.6742 -28.6742 -11.5634 -11.5634 -11.4919 -11.4919 -10.4972 -10.4972 -10.4265 -10.4265 -10.3237 -10.3237 -10.2727 -10.2727 -7.0611 -7.0611 1.7175 1.7175 2.2142 2.2142 3.0276 3.0276 3.4176 3.4176 3.8293 3.8293 4.8196 4.8196 8.5229 8.5229 9.7083 9.7083 9.8602 9.8602 9.9803 9.9803 k = 0.1800 0.3118 0.2749 ( 4352 PWs) bands (ev): -28.6976 -28.6976 -28.6741 -28.6741 -11.5630 -11.5630 -11.4882 -11.4882 -10.4962 -10.4962 -10.4236 -10.4236 -10.3199 -10.3199 -10.2710 -10.2710 -7.0712 -7.0712 1.6901 1.6901 2.2255 2.2255 3.0449 3.0449 3.4447 3.4447 3.8210 3.8210 4.8814 4.8814 8.5106 8.5106 9.7069 9.7069 9.8792 9.8792 9.9876 9.9876 k = 0.1733 0.3002 0.2749 ( 4346 PWs) bands (ev): -28.6985 -28.6985 -28.6741 -28.6741 -11.5626 -11.5626 -11.4844 -11.4844 -10.4953 -10.4953 -10.4203 -10.4203 -10.3161 -10.3161 -10.2695 -10.2695 -7.0814 -7.0814 1.6553 1.6553 2.2457 2.2457 3.0620 3.0620 3.4729 3.4729 3.8117 3.8117 4.9455 4.9455 8.5037 8.5037 9.7025 9.7025 9.8960 9.8960 10.0025 10.0025 k = 0.1667 0.2887 0.2749 ( 4350 PWs) bands (ev): -28.6993 -28.6993 -28.6740 -28.6740 -11.5621 -11.5621 -11.4806 -11.4806 -10.4944 -10.4944 -10.4167 -10.4167 -10.3123 -10.3123 -10.2679 -10.2679 -7.0918 -7.0918 1.6148 1.6148 2.2731 2.2731 3.0793 3.0793 3.5017 3.5017 3.8016 3.8016 5.0118 5.0118 8.5021 8.5021 9.6967 9.6967 9.9097 9.9097 10.0229 10.0229 k = 0.1600 0.2771 0.2749 ( 4352 PWs) bands (ev): -28.7002 -28.7002 -28.6740 -28.6740 -11.5616 -11.5616 -11.4769 -11.4769 -10.4937 -10.4937 -10.4129 -10.4129 -10.3085 -10.3085 -10.2664 -10.2664 -7.1021 -7.1021 1.5702 1.5702 2.3062 2.3062 3.0967 3.0967 3.5304 3.5304 3.7912 3.7912 5.0802 5.0802 8.5060 8.5060 9.6909 9.6909 9.9187 9.9187 10.0468 10.0468 k = 0.1533 0.2656 0.2749 ( 4344 PWs) bands (ev): -28.7011 -28.7011 -28.6739 -28.6739 -11.5610 -11.5610 -11.4731 -11.4731 -10.4929 -10.4929 -10.4089 -10.4089 -10.3047 -10.3047 -10.2650 -10.2650 -7.1125 -7.1125 1.5230 1.5230 2.3436 2.3436 3.1145 3.1145 3.5584 3.5584 3.7809 3.7809 5.1508 5.1508 8.5153 8.5153 9.6860 9.6860 9.9206 9.9206 10.0724 10.0724 k = 0.1467 0.2540 0.2749 ( 4346 PWs) bands (ev): -28.7019 -28.7019 -28.6739 -28.6739 -11.5604 -11.5604 -11.4694 -11.4694 -10.4923 -10.4923 -10.4046 -10.4046 -10.3010 -10.3010 -10.2635 -10.2635 -7.1228 -7.1228 1.4742 1.4742 2.3839 2.3839 3.1328 3.1328 3.5849 3.5849 3.7716 3.7716 5.2234 5.2234 8.5299 8.5299 9.6829 9.6829 9.9123 9.9123 10.0976 10.0976 k = 0.1400 0.2425 0.2749 ( 4358 PWs) bands (ev): -28.7028 -28.7028 -28.6739 -28.6739 -11.5598 -11.5598 -11.4657 -11.4657 -10.4917 -10.4917 -10.4002 -10.4002 -10.2974 -10.2974 -10.2621 -10.2621 -7.1330 -7.1330 1.4247 1.4247 2.4262 2.4262 3.1516 3.1516 3.6085 3.6085 3.7645 3.7645 5.2980 5.2980 8.5499 8.5499 9.6820 9.6820 9.8912 9.8912 10.1103 10.1103 k = 0.1333 0.2309 0.2749 ( 4342 PWs) bands (ev): -28.7036 -28.7036 -28.6739 -28.6739 -11.5591 -11.5591 -11.4621 -11.4621 -10.4911 -10.4911 -10.3957 -10.3957 -10.2941 -10.2941 -10.2606 -10.2606 -7.1431 -7.1431 1.3751 1.3751 2.4696 2.4696 3.1711 3.1711 3.6273 3.6273 3.7619 3.7619 5.3746 5.3746 8.5749 8.5749 9.6836 9.6836 9.8570 9.8570 10.0775 10.0775 k = 0.1267 0.2194 0.2749 ( 4346 PWs) bands (ev): -28.7044 -28.7044 -28.6739 -28.6739 -11.5584 -11.5584 -11.4585 -11.4585 -10.4905 -10.4905 -10.3910 -10.3910 -10.2909 -10.2909 -10.2590 -10.2590 -7.1530 -7.1530 1.3260 1.3260 2.5132 2.5132 3.1913 3.1913 3.6390 3.6390 3.7660 3.7660 5.4529 5.4529 8.6049 8.6049 9.6876 9.6876 9.8125 9.8125 10.0394 10.0394 k = 0.1200 0.2078 0.2749 ( 4346 PWs) bands (ev): -28.7051 -28.7051 -28.6740 -28.6740 -11.5578 -11.5578 -11.4550 -11.4550 -10.4900 -10.4900 -10.3863 -10.3863 -10.2881 -10.2881 -10.2572 -10.2572 -7.1626 -7.1626 1.2777 1.2777 2.5564 2.5564 3.2119 3.2119 3.6430 3.6430 3.7781 3.7781 5.5328 5.5328 8.6396 8.6396 9.6936 9.6936 9.7625 9.7625 10.0007 10.0007 k = 0.1133 0.1963 0.2749 ( 4342 PWs) bands (ev): -28.7059 -28.7059 -28.6740 -28.6740 -11.5571 -11.5571 -11.4517 -11.4517 -10.4895 -10.4895 -10.3815 -10.3815 -10.2856 -10.2856 -10.2553 -10.2553 -7.1720 -7.1720 1.2307 1.2307 2.5983 2.5983 3.2329 3.2329 3.6411 3.6411 3.7965 3.7965 5.6141 5.6141 8.6786 8.6786 9.6932 9.6932 9.7185 9.7185 9.9599 9.9599 k = 0.1067 0.1848 0.2749 ( 4346 PWs) bands (ev): -28.7066 -28.7066 -28.6740 -28.6740 -11.5565 -11.5565 -11.4484 -11.4484 -10.4891 -10.4891 -10.3767 -10.3767 -10.2836 -10.2836 -10.2532 -10.2532 -7.1811 -7.1811 1.1851 1.1851 2.6384 2.6384 3.2539 3.2539 3.6364 3.6364 3.8189 3.8189 5.6966 5.6966 8.7214 8.7214 9.6491 9.6491 9.7201 9.7201 9.9163 9.9163 k = 0.1000 0.1732 0.2749 ( 4350 PWs) bands (ev): -28.7073 -28.7073 -28.6741 -28.6741 -11.5558 -11.5558 -11.4453 -11.4453 -10.4886 -10.4886 -10.3718 -10.3718 -10.2821 -10.2821 -10.2508 -10.2508 -7.1898 -7.1898 1.1413 1.1413 2.6763 2.6763 3.2743 3.2743 3.6312 3.6312 3.8435 3.8435 5.7801 5.7801 8.7675 8.7675 9.5965 9.5965 9.7329 9.7329 9.8707 9.8707 k = 0.0933 0.1617 0.2749 ( 4338 PWs) bands (ev): -28.7080 -28.7080 -28.6741 -28.6741 -11.5552 -11.5552 -11.4424 -11.4424 -10.4882 -10.4882 -10.3670 -10.3670 -10.2810 -10.2810 -10.2483 -10.2483 -7.1981 -7.1981 1.0995 1.0995 2.7115 2.7115 3.2933 3.2933 3.6272 3.6272 3.8693 3.8693 5.8642 5.8642 8.8159 8.8159 9.5451 9.5451 9.7473 9.7473 9.8245 9.8245 k = 0.0867 0.1501 0.2749 ( 4338 PWs) bands (ev): -28.7086 -28.7086 -28.6742 -28.6742 -11.5546 -11.5546 -11.4395 -11.4395 -10.4878 -10.4878 -10.3622 -10.3622 -10.2804 -10.2804 -10.2456 -10.2456 -7.2060 -7.2060 1.0598 1.0598 2.7438 2.7438 3.3101 3.3101 3.6258 3.6258 3.8958 3.8958 5.9485 5.9485 8.8651 8.8651 9.4964 9.4964 9.7581 9.7581 9.7828 9.7828 k = 0.0800 0.1386 0.2749 ( 4334 PWs) bands (ev): -28.7092 -28.7092 -28.6742 -28.6742 -11.5541 -11.5541 -11.4369 -11.4369 -10.4875 -10.4875 -10.3574 -10.3574 -10.2802 -10.2802 -10.2429 -10.2429 -7.2135 -7.2135 1.0225 1.0225 2.7730 2.7730 3.3238 3.3238 3.6276 3.6276 3.9227 3.9227 6.0327 6.0327 8.9132 8.9132 9.4515 9.4515 9.7315 9.7315 9.7787 9.7787 k = 0.0733 0.1270 0.2749 ( 4330 PWs) bands (ev): -28.7097 -28.7097 -28.6743 -28.6743 -11.5535 -11.5535 -11.4344 -11.4344 -10.4871 -10.4871 -10.3527 -10.3527 -10.2803 -10.2803 -10.2401 -10.2401 -7.2205 -7.2205 0.9876 0.9876 2.7992 2.7992 3.3338 3.3338 3.6332 3.6332 3.9498 3.9498 6.1160 6.1160 8.9571 8.9571 9.4117 9.4117 9.6953 9.6953 9.7819 9.7819 k = 0.0667 0.1155 0.2749 ( 4328 PWs) bands (ev): -28.7102 -28.7102 -28.6743 -28.6743 -11.5530 -11.5530 -11.4321 -11.4321 -10.4868 -10.4868 -10.3481 -10.3481 -10.2808 -10.2808 -10.2374 -10.2374 -7.2269 -7.2269 0.9554 0.9554 2.8223 2.8223 3.3401 3.3401 3.6422 3.6422 3.9768 3.9768 6.1980 6.1980 8.9926 8.9926 9.3788 9.3788 9.6675 9.6675 9.7678 9.7678 k = 0.0600 0.1039 0.2749 ( 4332 PWs) bands (ev): -28.7107 -28.7107 -28.6744 -28.6744 -11.5526 -11.5526 -11.4300 -11.4300 -10.4866 -10.4866 -10.3437 -10.3437 -10.2815 -10.2815 -10.2347 -10.2347 -7.2329 -7.2329 0.9259 0.9259 2.8425 2.8425 3.3430 3.3430 3.6538 3.6538 4.0037 4.0037 6.2778 6.2778 9.0149 9.0149 9.3538 9.3538 9.6532 9.6532 9.7264 9.7264 k = 0.0533 0.0924 0.2749 ( 4332 PWs) bands (ev): -28.7111 -28.7111 -28.6744 -28.6744 -11.5522 -11.5522 -11.4281 -11.4281 -10.4863 -10.4863 -10.3394 -10.3394 -10.2825 -10.2825 -10.2323 -10.2323 -7.2382 -7.2382 0.8992 0.8992 2.8600 2.8600 3.3431 3.3431 3.6671 3.6671 4.0299 4.0299 6.3546 6.3546 9.0212 9.0212 9.3356 9.3356 9.6508 9.6508 9.6684 9.6684 k = 0.0467 0.0808 0.2749 ( 4340 PWs) bands (ev): -28.7115 -28.7115 -28.6745 -28.6745 -11.5518 -11.5518 -11.4264 -11.4264 -10.4861 -10.4861 -10.3353 -10.3353 -10.2836 -10.2836 -10.2300 -10.2300 -7.2430 -7.2430 0.8754 0.8754 2.8750 2.8750 3.3413 3.3413 3.6810 3.6810 4.0551 4.0551 6.4272 6.4272 9.0132 9.0132 9.3210 9.3210 9.5846 9.5846 9.6851 9.6851 k = 0.0400 0.0693 0.2749 ( 4344 PWs) bands (ev): -28.7118 -28.7118 -28.6745 -28.6745 -11.5515 -11.5515 -11.4250 -11.4250 -10.4859 -10.4859 -10.3314 -10.3314 -10.2850 -10.2850 -10.2280 -10.2280 -7.2472 -7.2472 0.8547 0.8547 2.8875 2.8875 3.3384 3.3384 3.6943 3.6943 4.0788 4.0788 6.4945 6.4945 8.9957 8.9957 9.3070 9.3070 9.5098 9.5098 9.7296 9.7296 k = 0.0333 0.0577 0.2749 ( 4338 PWs) bands (ev): -28.7121 -28.7121 -28.6746 -28.6746 -11.5512 -11.5512 -11.4237 -11.4237 -10.4857 -10.4857 -10.3278 -10.3278 -10.2864 -10.2864 -10.2262 -10.2262 -7.2508 -7.2508 0.8370 0.8370 2.8979 2.8979 3.3350 3.3350 3.7065 3.7065 4.1002 4.1002 6.5551 6.5551 8.9739 8.9739 9.2931 9.2931 9.4399 9.4399 9.7892 9.7892 k = 0.0267 0.0462 0.2749 ( 4342 PWs) bands (ev): -28.7123 -28.7123 -28.6746 -28.6746 -11.5510 -11.5510 -11.4227 -11.4227 -10.4856 -10.4856 -10.3245 -10.3245 -10.2879 -10.2879 -10.2247 -10.2247 -7.2538 -7.2538 0.8225 0.8225 2.9062 2.9062 3.3316 3.3316 3.7170 3.7170 4.1189 4.1189 6.6076 6.6076 8.9518 8.9518 9.2798 9.2798 9.3788 9.3788 9.8580 9.8580 k = 0.0200 0.0346 0.2749 ( 4338 PWs) bands (ev): -28.7125 -28.7125 -28.6746 -28.6746 -11.5508 -11.5508 -11.4219 -11.4219 -10.4855 -10.4855 -10.3217 -10.3217 -10.2894 -10.2894 -10.2235 -10.2235 -7.2561 -7.2561 0.8112 0.8112 2.9125 2.9125 3.3286 3.3286 3.7254 3.7254 4.1342 4.1342 6.6504 6.6504 8.9323 8.9323 9.2676 9.2676 9.3294 9.3294 9.9299 9.9299 k = 0.0133 0.0231 0.2749 ( 4340 PWs) bands (ev): -28.7126 -28.7126 -28.6746 -28.6746 -11.5507 -11.5507 -11.4213 -11.4213 -10.4854 -10.4854 -10.3195 -10.3195 -10.2906 -10.2906 -10.2227 -10.2227 -7.2577 -7.2577 0.8030 0.8030 2.9170 2.9170 3.3263 3.3263 3.7316 3.7316 4.1455 4.1455 6.6823 6.6823 8.9172 8.9172 9.2563 9.2563 9.2948 9.2948 9.9966 9.9966 k = 0.0067 0.0115 0.2749 ( 4344 PWs) bands (ev): -28.7127 -28.7127 -28.6747 -28.6747 -11.5506 -11.5506 -11.4209 -11.4209 -10.4854 -10.4854 -10.3181 -10.3181 -10.2914 -10.2914 -10.2222 -10.2222 -7.2587 -7.2587 0.7981 0.7981 2.9196 2.9196 3.3248 3.3248 3.7353 3.7353 4.1524 4.1524 6.7019 6.7019 8.9077 8.9077 9.2462 9.2462 9.2765 9.2765 10.0433 10.0433 k = 0.0000 0.0000 0.2749 ( 4352 PWs) bands (ev): -28.7127 -28.7127 -28.6747 -28.6747 -11.5506 -11.5506 -11.4208 -11.4208 -10.4854 -10.4854 -10.3176 -10.3176 -10.2917 -10.2917 -10.2220 -10.2220 -7.2590 -7.2590 0.7965 0.7965 2.9205 2.9205 3.3243 3.3243 3.7365 3.7365 4.1548 4.1548 6.7085 6.7085 8.9044 8.9044 9.2418 9.2418 9.2714 9.2714 10.0562 10.0562 k = 0.5000 0.2887 0.2749 ( 4312 PWs) bands (ev): -28.6887 -28.6887 -28.6762 -28.6762 -11.5642 -11.5642 -11.5279 -11.5279 -10.5028 -10.5028 -10.4651 -10.4651 -10.3411 -10.3411 -10.2743 -10.2743 -6.9820 -6.9820 1.4553 1.4553 2.4320 2.4320 3.3599 3.3599 3.3759 3.3759 3.6286 3.6286 4.2950 4.2950 8.4953 8.4953 9.1112 9.1112 9.5835 9.5835 10.0729 10.0729 k = 0.5000 0.2887 0.2618 ( 4310 PWs) bands (ev): -28.6887 -28.6887 -28.6762 -28.6762 -11.5642 -11.5642 -11.5279 -11.5279 -10.5028 -10.5028 -10.4652 -10.4652 -10.3411 -10.3411 -10.2743 -10.2743 -6.9820 -6.9820 1.4548 1.4548 2.4319 2.4319 3.3587 3.3587 3.3788 3.3788 3.6282 3.6282 4.2940 4.2940 8.4981 8.4981 9.1143 9.1143 9.5852 9.5852 10.0654 10.0654 k = 0.5000 0.2887 0.2487 ( 4310 PWs) bands (ev): -28.6887 -28.6887 -28.6762 -28.6762 -11.5642 -11.5642 -11.5280 -11.5280 -10.5026 -10.5026 -10.4652 -10.4652 -10.3412 -10.3412 -10.2744 -10.2744 -6.9819 -6.9819 1.4535 1.4535 2.4316 2.4316 3.3564 3.3564 3.3861 3.3861 3.6273 3.6273 4.2909 4.2909 8.5065 8.5065 9.1236 9.1236 9.5904 9.5904 10.0437 10.0437 k = 0.5000 0.2887 0.2356 ( 4314 PWs) bands (ev): -28.6887 -28.6887 -28.6762 -28.6762 -11.5641 -11.5641 -11.5280 -11.5280 -10.5024 -10.5024 -10.4653 -10.4653 -10.3414 -10.3414 -10.2746 -10.2746 -6.9818 -6.9818 1.4514 1.4514 2.4311 2.4311 3.3543 3.3543 3.3963 3.3963 3.6257 3.6257 4.2857 4.2857 8.5204 8.5204 9.1389 9.1389 9.5989 9.5989 10.0097 10.0097 k = 0.5000 0.2887 0.2225 ( 4314 PWs) bands (ev): -28.6887 -28.6887 -28.6762 -28.6762 -11.5639 -11.5639 -11.5281 -11.5281 -10.5020 -10.5020 -10.4653 -10.4653 -10.3416 -10.3416 -10.2748 -10.2748 -6.9816 -6.9816 1.4484 1.4484 2.4306 2.4306 3.3528 3.3528 3.4091 3.4091 3.6236 3.6236 4.2787 4.2787 8.5396 8.5396 9.1598 9.1598 9.6108 9.6108 9.9662 9.9662 k = 0.5000 0.2887 0.2094 ( 4322 PWs) bands (ev): -28.6887 -28.6887 -28.6762 -28.6762 -11.5637 -11.5637 -11.5282 -11.5282 -10.5016 -10.5016 -10.4655 -10.4655 -10.3419 -10.3419 -10.2751 -10.2751 -6.9814 -6.9814 1.4448 1.4448 2.4299 2.4299 3.3518 3.3518 3.4242 3.4242 3.6210 3.6210 4.2697 4.2697 8.5639 8.5639 9.1858 9.1858 9.6260 9.6260 9.9164 9.9164 k = 0.5000 0.2887 0.1963 ( 4336 PWs) bands (ev): -28.6887 -28.6887 -28.6762 -28.6762 -11.5635 -11.5635 -11.5283 -11.5283 -10.5011 -10.5011 -10.4656 -10.4656 -10.3422 -10.3422 -10.2754 -10.2754 -6.9811 -6.9811 1.4405 1.4405 2.4291 2.4291 3.3511 3.3511 3.4414 3.4414 3.6180 3.6180 4.2591 4.2591 8.5931 8.5931 9.2161 9.2161 9.6443 9.6443 9.8634 9.8634 k = 0.5000 0.2887 0.1832 ( 4340 PWs) bands (ev): -28.6887 -28.6887 -28.6762 -28.6762 -11.5633 -11.5633 -11.5284 -11.5284 -10.5005 -10.5005 -10.4658 -10.4658 -10.3425 -10.3425 -10.2758 -10.2758 -6.9808 -6.9808 1.4357 1.4357 2.4284 2.4284 3.3508 3.3508 3.4606 3.4606 3.6146 3.6146 4.2468 4.2468 8.6268 8.6268 9.2493 9.2493 9.6656 9.6656 9.8107 9.8107 k = 0.5000 0.2887 0.1702 ( 4326 PWs) bands (ev): -28.6887 -28.6887 -28.6761 -28.6761 -11.5630 -11.5630 -11.5285 -11.5285 -10.4998 -10.4998 -10.4661 -10.4661 -10.3429 -10.3429 -10.2761 -10.2761 -6.9805 -6.9805 1.4305 1.4305 2.4276 2.4276 3.3508 3.3508 3.4814 3.4814 3.6112 3.6112 4.2332 4.2332 8.6645 8.6645 9.2833 9.2833 9.6894 9.6894 9.7623 9.7623 k = 0.5000 0.2887 0.1571 ( 4334 PWs) bands (ev): -28.6888 -28.6888 -28.6761 -28.6761 -11.5628 -11.5628 -11.5287 -11.5287 -10.4990 -10.4990 -10.4664 -10.4664 -10.3432 -10.3432 -10.2766 -10.2766 -6.9801 -6.9801 1.4250 1.4250 2.4269 2.4269 3.3510 3.3510 3.5032 3.5032 3.6079 3.6079 4.2182 4.2182 8.7055 8.7055 9.3149 9.3149 9.7110 9.7110 9.7275 9.7275 k = 0.5000 0.2887 0.1440 ( 4338 PWs) bands (ev): -28.6888 -28.6888 -28.6761 -28.6761 -11.5625 -11.5625 -11.5289 -11.5289 -10.4982 -10.4982 -10.4667 -10.4667 -10.3436 -10.3436 -10.2770 -10.2770 -6.9798 -6.9798 1.4194 1.4194 2.4263 2.4263 3.3514 3.3514 3.5252 3.5252 3.6055 3.6055 4.2022 4.2022 8.7488 8.7488 9.3395 9.3395 9.6944 9.6944 9.7476 9.7476 k = 0.5000 0.2887 0.1309 ( 4330 PWs) bands (ev): -28.6888 -28.6888 -28.6761 -28.6761 -11.5622 -11.5622 -11.5290 -11.5290 -10.4973 -10.4973 -10.4671 -10.4671 -10.3439 -10.3439 -10.2775 -10.2775 -6.9794 -6.9794 1.4138 1.4138 2.4258 2.4258 3.3519 3.3519 3.5459 3.5459 3.6052 3.6052 4.1853 4.1853 8.7933 8.7933 9.3527 9.3527 9.6889 9.6889 9.7784 9.7784 k = 0.5000 0.2887 0.1178 ( 4348 PWs) bands (ev): -28.6888 -28.6888 -28.6761 -28.6761 -11.5619 -11.5619 -11.5292 -11.5292 -10.4964 -10.4964 -10.4675 -10.4675 -10.3443 -10.3443 -10.2780 -10.2780 -6.9791 -6.9791 1.4082 1.4082 2.4254 2.4254 3.3526 3.3526 3.5613 3.5613 3.6106 3.6106 4.1676 4.1676 8.8370 8.8370 9.3547 9.3547 9.7036 9.7036 9.8112 9.8112 k = 0.5000 0.2887 0.1047 ( 4346 PWs) bands (ev): -28.6888 -28.6888 -28.6761 -28.6761 -11.5616 -11.5616 -11.5293 -11.5293 -10.4955 -10.4955 -10.4679 -10.4679 -10.3446 -10.3446 -10.2784 -10.2784 -6.9787 -6.9787 1.4029 1.4029 2.4251 2.4251 3.3533 3.3533 3.5682 3.5682 3.6249 3.6249 4.1496 4.1496 8.8774 8.8774 9.3516 9.3516 9.7334 9.7334 9.8451 9.8451 k = 0.5000 0.2887 0.0916 ( 4338 PWs) bands (ev): -28.6888 -28.6888 -28.6761 -28.6761 -11.5613 -11.5613 -11.5295 -11.5295 -10.4946 -10.4946 -10.4684 -10.4684 -10.3449 -10.3449 -10.2789 -10.2789 -6.9784 -6.9784 1.3980 1.3980 2.4249 2.4249 3.3541 3.3541 3.5688 3.5688 3.6453 3.6453 4.1314 4.1314 8.9114 8.9114 9.3520 9.3520 9.7704 9.7704 9.8794 9.8794 k = 0.5000 0.2887 0.0785 ( 4344 PWs) bands (ev): -28.6888 -28.6888 -28.6761 -28.6761 -11.5610 -11.5610 -11.5296 -11.5296 -10.4937 -10.4937 -10.4689 -10.4689 -10.3451 -10.3451 -10.2793 -10.2793 -6.9781 -6.9781 1.3934 1.3934 2.4247 2.4247 3.3549 3.3549 3.5671 3.5671 3.6676 3.6676 4.1135 4.1135 8.9361 8.9361 9.3626 9.3626 9.8068 9.8068 9.9133 9.9133 k = 0.5000 0.2887 0.0654 ( 4356 PWs) bands (ev): -28.6888 -28.6888 -28.6761 -28.6761 -11.5608 -11.5608 -11.5298 -11.5298 -10.4929 -10.4929 -10.4694 -10.4694 -10.3454 -10.3454 -10.2797 -10.2797 -6.9778 -6.9778 1.3894 1.3894 2.4247 2.4247 3.3556 3.3556 3.5646 3.5646 3.6896 3.6896 4.0961 4.0961 8.9504 8.9504 9.3866 9.3866 9.8359 9.8359 9.9458 9.9458 k = 0.5000 0.2887 0.0524 ( 4356 PWs) bands (ev): -28.6888 -28.6888 -28.6761 -28.6761 -11.5606 -11.5606 -11.5299 -11.5299 -10.4921 -10.4921 -10.4699 -10.4699 -10.3455 -10.3455 -10.2800 -10.2800 -6.9776 -6.9776 1.3861 1.3861 2.4246 2.4246 3.3563 3.3563 3.5621 3.5621 3.7100 3.7100 4.0800 4.0800 8.9559 8.9559 9.4224 9.4224 9.8522 9.8522 9.9756 9.9756 k = 0.5000 0.2887 0.0393 ( 4356 PWs) bands (ev): -28.6888 -28.6888 -28.6761 -28.6761 -11.5604 -11.5604 -11.5300 -11.5300 -10.4915 -10.4915 -10.4703 -10.4703 -10.3457 -10.3457 -10.2802 -10.2802 -6.9774 -6.9774 1.3834 1.3834 2.4246 2.4246 3.3569 3.3569 3.5599 3.5599 3.7277 3.7277 4.0659 4.0659 8.9558 8.9558 9.4657 9.4657 9.8532 9.8532 10.0014 10.0014 k = 0.5000 0.2887 0.0262 ( 4356 PWs) bands (ev): -28.6888 -28.6888 -28.6761 -28.6761 -11.5603 -11.5603 -11.5301 -11.5301 -10.4910 -10.4910 -10.4706 -10.4706 -10.3458 -10.3458 -10.2804 -10.2804 -6.9773 -6.9773 1.3814 1.3814 2.4246 2.4246 3.3573 3.3573 3.5582 3.5582 3.7416 3.7416 4.0547 4.0547 8.9534 8.9534 9.5096 9.5096 9.8412 9.8412 10.0214 10.0214 k = 0.5000 0.2887 0.0131 ( 4346 PWs) bands (ev): -28.6888 -28.6888 -28.6761 -28.6761 -11.5602 -11.5602 -11.5301 -11.5301 -10.4907 -10.4907 -10.4708 -10.4708 -10.3458 -10.3458 -10.2805 -10.2805 -6.9772 -6.9772 1.3802 1.3802 2.4246 2.4246 3.3576 3.3576 3.5572 3.5572 3.7506 3.7506 4.0475 4.0475 8.9511 8.9511 9.5448 9.5448 9.8247 9.8247 10.0342 10.0342 k = 0.5000 0.2887-0.0000 ( 4340 PWs) bands (ev): -28.6888 -28.6888 -28.6761 -28.6761 -11.5602 -11.5602 -11.5301 -11.5301 -10.4906 -10.4906 -10.4709 -10.4709 -10.3458 -10.3458 -10.2806 -10.2806 -6.9772 -6.9772 1.3798 1.3798 2.4246 2.4246 3.3577 3.3577 3.5569 3.5569 3.7537 3.7537 4.0450 4.0450 8.9502 8.9502 9.5589 9.5589 9.8167 9.8167 10.0386 10.0386 k = 0.3333 0.5774-0.0000 ( 4317 PWs) bands (ev): -28.6810 -28.6810 -28.6810 -28.6810 -11.5535 -11.5535 -11.5446 -11.5446 -10.5220 -10.5220 -10.4054 -10.4054 -10.4013 -10.4013 -10.3026 -10.3026 -6.9421 -6.9421 1.6874 1.6874 2.3252 2.3252 2.6998 2.6998 3.8392 3.8392 3.8482 3.8482 3.9422 3.9422 8.6849 8.6849 8.6851 8.6851 9.8301 9.8301 10.9442 10.9442 k = 0.3333 0.5774 0.0131 ( 4323 PWs) bands (ev): -28.6810 -28.6810 -28.6810 -28.6810 -11.5535 -11.5535 -11.5446 -11.5446 -10.5220 -10.5220 -10.4054 -10.4054 -10.4013 -10.4013 -10.3026 -10.3026 -6.9420 -6.9420 1.6875 1.6875 2.3256 2.3256 2.6996 2.6996 3.8385 3.8385 3.8473 3.8473 3.9429 3.9429 8.6883 8.6883 8.6883 8.6883 9.8280 9.8280 10.9456 10.9456 k = 0.3333 0.5774 0.0262 ( 4320 PWs) bands (ev): -28.6810 -28.6810 -28.6810 -28.6810 -11.5535 -11.5535 -11.5446 -11.5446 -10.5220 -10.5220 -10.4054 -10.4054 -10.4013 -10.4013 -10.3025 -10.3025 -6.9420 -6.9420 1.6878 1.6878 2.3266 2.3266 2.6989 2.6989 3.8365 3.8365 3.8444 3.8444 3.9447 3.9447 8.6977 8.6977 8.6983 8.6983 9.8216 9.8216 10.9498 10.9498 k = 0.3333 0.5774 0.0393 ( 4332 PWs) bands (ev): -28.6810 -28.6810 -28.6810 -28.6810 -11.5535 -11.5535 -11.5446 -11.5446 -10.5220 -10.5220 -10.4053 -10.4053 -10.4014 -10.4014 -10.3025 -10.3025 -6.9419 -6.9419 1.6882 1.6882 2.3284 2.3284 2.6978 2.6978 3.8331 3.8331 3.8396 3.8396 3.9477 3.9477 8.7133 8.7133 8.7149 8.7149 9.8113 9.8113 10.9569 10.9569 k = 0.3333 0.5774 0.0524 ( 4338 PWs) bands (ev): -28.6810 -28.6810 -28.6810 -28.6810 -11.5536 -11.5536 -11.5446 -11.5446 -10.5221 -10.5221 -10.4053 -10.4053 -10.4015 -10.4015 -10.3025 -10.3025 -6.9418 -6.9418 1.6888 1.6888 2.3309 2.3309 2.6964 2.6964 3.8286 3.8286 3.8332 3.8332 3.9517 3.9517 8.7349 8.7349 8.7380 8.7380 9.7972 9.7972 10.9667 10.9667 k = 0.3333 0.5774 0.0654 ( 4344 PWs) bands (ev): -28.6810 -28.6810 -28.6810 -28.6810 -11.5536 -11.5536 -11.5446 -11.5446 -10.5221 -10.5221 -10.4052 -10.4052 -10.4016 -10.4016 -10.3024 -10.3024 -6.9417 -6.9417 1.6896 1.6896 2.3340 2.3340 2.6946 2.6946 3.8229 3.8229 3.8251 3.8251 3.9568 3.9568 8.7625 8.7625 8.7674 8.7674 9.7798 9.7798 10.9793 10.9793 k = 0.3333 0.5774 0.0785 ( 4332 PWs) bands (ev): -28.6810 -28.6810 -28.6810 -28.6810 -11.5537 -11.5537 -11.5445 -11.5445 -10.5221 -10.5221 -10.4051 -10.4051 -10.4017 -10.4017 -10.3023 -10.3023 -6.9415 -6.9415 1.6904 1.6904 2.3376 2.3376 2.6925 2.6925 3.8156 3.8156 3.8163 3.8163 3.9627 3.9627 8.7957 8.7957 8.8028 8.8028 9.7597 9.7597 10.9946 10.9946 k = 0.3333 0.5774 0.0916 ( 4332 PWs) bands (ev): -28.6810 -28.6810 -28.6810 -28.6810 -11.5538 -11.5538 -11.5445 -11.5445 -10.5221 -10.5221 -10.4050 -10.4050 -10.4018 -10.4018 -10.3023 -10.3023 -6.9413 -6.9413 1.6914 1.6914 2.3418 2.3418 2.6902 2.6902 3.8049 3.8049 3.8089 3.8089 3.9693 3.9693 8.8343 8.8343 8.8439 8.8439 9.7373 9.7373 11.0126 11.0126 k = 0.3333 0.5774 0.1047 ( 4314 PWs) bands (ev): -28.6810 -28.6810 -28.6810 -28.6810 -11.5538 -11.5538 -11.5444 -11.5444 -10.5222 -10.5222 -10.4049 -10.4049 -10.4020 -10.4020 -10.3022 -10.3022 -6.9411 -6.9411 1.6925 1.6925 2.3464 2.3464 2.6877 2.6877 3.7933 3.7933 3.8008 3.8008 3.9766 3.9766 8.8780 8.8780 8.8904 8.8904 9.7132 9.7132 11.0331 11.0331 k = 0.3333 0.5774 0.1178 ( 4308 PWs) bands (ev): -28.6810 -28.6810 -28.6810 -28.6810 -11.5539 -11.5539 -11.5444 -11.5444 -10.5222 -10.5222 -10.4048 -10.4048 -10.4022 -10.4022 -10.3021 -10.3021 -6.9409 -6.9409 1.6937 1.6937 2.3514 2.3514 2.6851 2.6851 3.7809 3.7809 3.7923 3.7923 3.9842 3.9842 8.9264 8.9264 8.9418 8.9418 9.6881 9.6881 11.0559 11.0559 k = 0.3333 0.5774 0.1309 ( 4314 PWs) bands (ev): -28.6810 -28.6810 -28.6810 -28.6810 -11.5540 -11.5540 -11.5444 -11.5444 -10.5223 -10.5223 -10.4047 -10.4047 -10.4024 -10.4024 -10.3020 -10.3020 -6.9407 -6.9407 1.6948 1.6948 2.3566 2.3566 2.6825 2.6825 3.7680 3.7680 3.7835 3.7835 3.9920 3.9920 8.9789 8.9789 8.9976 8.9976 9.6624 9.6624 11.0808 11.0808 k = 0.3333 0.5774 0.1440 ( 4329 PWs) bands (ev): -28.6810 -28.6810 -28.6810 -28.6810 -11.5541 -11.5541 -11.5443 -11.5443 -10.5223 -10.5223 -10.4045 -10.4045 -10.4026 -10.4026 -10.3019 -10.3019 -6.9404 -6.9404 1.6960 1.6960 2.3619 2.3619 2.6799 2.6799 3.7550 3.7550 3.7747 3.7747 3.9998 3.9998 9.0350 9.0350 9.0572 9.0572 9.6370 9.6370 11.1070 11.1070 k = 0.3333 0.5774 0.1571 ( 4323 PWs) bands (ev): -28.6810 -28.6810 -28.6810 -28.6810 -11.5542 -11.5542 -11.5443 -11.5443 -10.5223 -10.5223 -10.4044 -10.4044 -10.4028 -10.4028 -10.3018 -10.3018 -6.9402 -6.9402 1.6972 1.6972 2.3672 2.3672 2.6774 2.6774 3.7422 3.7422 3.7660 3.7660 4.0076 4.0076 9.0940 9.0940 9.1199 9.1199 9.6122 9.6122 11.1331 11.1331 k = 0.3333 0.5774 0.1702 ( 4311 PWs) bands (ev): -28.6810 -28.6810 -28.6810 -28.6810 -11.5543 -11.5543 -11.5442 -11.5442 -10.5224 -10.5224 -10.4043 -10.4043 -10.4030 -10.4030 -10.3017 -10.3017 -6.9400 -6.9400 1.6984 1.6984 2.3724 2.3724 2.6750 2.6750 3.7297 3.7297 3.7576 3.7576 4.0151 4.0151 9.1551 9.1551 9.1848 9.1848 9.5886 9.5886 11.1431 11.1445 k = 0.3333 0.5774 0.1832 ( 4308 PWs) bands (ev): -28.6810 -28.6810 -28.6810 -28.6810 -11.5543 -11.5543 -11.5442 -11.5442 -10.5224 -10.5224 -10.4042 -10.4042 -10.4032 -10.4032 -10.3016 -10.3016 -6.9398 -6.9398 1.6995 1.6995 2.3774 2.3774 2.6728 2.6728 3.7180 3.7180 3.7497 3.7497 4.0222 4.0222 9.2171 9.2171 9.2509 9.2509 9.5667 9.5667 11.0905 11.0905 k = 0.3333 0.5774 0.1963 ( 4308 PWs) bands (ev): -28.6810 -28.6810 -28.6810 -28.6810 -11.5544 -11.5544 -11.5441 -11.5441 -10.5224 -10.5224 -10.4041 -10.4041 -10.4033 -10.4033 -10.3015 -10.3015 -6.9396 -6.9396 1.7004 1.7004 2.3821 2.3821 2.6708 2.6708 3.7071 3.7071 3.7425 3.7425 4.0286 4.0286 9.2787 9.2787 9.3166 9.3166 9.5470 9.5470 11.0190 11.0190 k = 0.3333 0.5774 0.2094 ( 4299 PWs) bands (ev): -28.6810 -28.6810 -28.6810 -28.6810 -11.5545 -11.5545 -11.5441 -11.5441 -10.5224 -10.5224 -10.4040 -10.4040 -10.4035 -10.4035 -10.3014 -10.3014 -6.9394 -6.9394 1.7013 1.7013 2.3863 2.3863 2.6690 2.6690 3.6975 3.6975 3.7361 3.7361 4.0343 4.0343 9.3380 9.3380 9.3802 9.3802 9.5301 9.5301 10.9434 10.9434 k = 0.3333 0.5774 0.2225 ( 4302 PWs) bands (ev): -28.6810 -28.6810 -28.6810 -28.6810 -11.5545 -11.5545 -11.5441 -11.5441 -10.5224 -10.5224 -10.4039 -10.4039 -10.4037 -10.4037 -10.3013 -10.3013 -6.9393 -6.9393 1.7021 1.7021 2.3898 2.3898 2.6676 2.6676 3.6894 3.6894 3.7307 3.7307 4.0391 4.0391 9.3924 9.3924 9.4394 9.4394 9.5164 9.5164 10.8716 10.8716 k = 0.3333 0.5774 0.2356 ( 4302 PWs) bands (ev): -28.6810 -28.6810 -28.6810 -28.6810 -11.5546 -11.5546 -11.5440 -11.5440 -10.5224 -10.5224 -10.4039 -10.4039 -10.4038 -10.4038 -10.3013 -10.3013 -6.9392 -6.9392 1.7027 1.7027 2.3927 2.3927 2.6664 2.6664 3.6828 3.6828 3.7264 3.7264 4.0430 4.0430 9.4381 9.4381 9.4912 9.4912 9.5075 9.5075 10.8091 10.8091 k = 0.3333 0.5774 0.2487 ( 4302 PWs) bands (ev): -28.6810 -28.6810 -28.6810 -28.6810 -11.5546 -11.5546 -11.5440 -11.5440 -10.5224 -10.5224 -10.4039 -10.4039 -10.4038 -10.4038 -10.3012 -10.3012 -6.9391 -6.9391 1.7031 1.7031 2.3949 2.3949 2.6656 2.6656 3.6780 3.6780 3.7232 3.7232 4.0459 4.0459 9.4672 9.4672 9.5081 9.5081 9.5322 9.5322 10.7604 10.7604 k = 0.3333 0.5774 0.2618 ( 4296 PWs) bands (ev): -28.6810 -28.6810 -28.6810 -28.6810 -11.5546 -11.5546 -11.5440 -11.5440 -10.5224 -10.5224 -10.4039 -10.4039 -10.4038 -10.4038 -10.3012 -10.3012 -6.9390 -6.9390 1.7034 1.7034 2.3962 2.3962 2.6651 2.6651 3.6750 3.6750 3.7213 3.7213 4.0476 4.0476 9.4753 9.4753 9.5195 9.5195 9.5587 9.5587 10.7291 10.7291 k = 0.3333 0.5774 0.2749 ( 4284 PWs) bands (ev): -28.6810 -28.6810 -28.6810 -28.6810 -11.5546 -11.5546 -11.5440 -11.5440 -10.5224 -10.5224 -10.4039 -10.4039 -10.4038 -10.4038 -10.3012 -10.3012 -6.9390 -6.9390 1.7035 1.7035 2.3966 2.3966 2.6649 2.6649 3.6741 3.6741 3.7207 3.7207 4.0482 4.0482 9.4760 9.4760 9.5256 9.5256 9.5679 9.5679 10.7184 10.7184 Writing output data file Sr2H3I.save init_run : 0.92s CPU 0.54s WALL ( 1 calls) electrons : 284.23s CPU 200.63s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.12s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 284.22s CPU 200.62s 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 : 0.23s CPU 0.13s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.22s WALL ( 308 calls) cegterg : 251.51s CPU 179.53s WALL ( 478 calls) Called by sum_band: Called by *egterg: h_psi : 133.09s CPU 85.76s WALL ( 7555 calls) s_psi : 4.89s CPU 3.06s WALL ( 7555 calls) g_psi : 0.16s CPU 0.10s WALL ( 6769 calls) cdiaghg : 113.57s CPU 87.54s WALL ( 7077 calls) cegterg:over : 10.55s CPU 7.19s WALL ( 6769 calls) cegterg:upda : 5.38s CPU 3.63s WALL ( 6769 calls) cegterg:last : 3.25s CPU 2.19s WALL ( 1252 calls) cdiaghg:chol : 4.09s CPU 3.22s WALL ( 7077 calls) cdiaghg:inve : 1.66s CPU 1.29s WALL ( 7077 calls) cdiaghg:para : 6.83s CPU 5.57s WALL ( 14154 calls) Called by h_psi: h_psi:vloc : 120.67s CPU 77.72s WALL ( 7555 calls) h_psi:vnl : 12.23s CPU 7.95s WALL ( 7555 calls) add_vuspsi : 6.89s CPU 4.32s WALL ( 7555 calls) General routines calbec : 5.31s CPU 3.60s WALL ( 7555 calls) fft : 0.13s CPU 0.07s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 116.86s CPU 75.25s WALL ( 570104 calls) interpolate : 0.03s CPU 0.02s WALL ( 4 calls) davcio : 0.22s CPU 0.33s WALL ( 616 calls) Parallel routines fft_scatter : 81.64s CPU 53.67s WALL ( 570127 calls) PWSCF : 5m 8.47s CPU 3m58.09s WALL This run was terminated on: 23:21:13 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=