Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:27:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./SrxAlGex2.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 19 5 1552 725 115 Max 33 20 6 1559 750 122 Sum 1159 703 211 56011 26499 4297 bravais-lattice index = 14 lattice parameter (alat) = 7.9841 a.u. unit-cell volume = 776.9986 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 263.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.984092 celldm(2)= 1.000000 celldm(3)= 1.762840 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 1.762840 ) 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 0.567266 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 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 Ge 4.00 72.64000 Ge( 1.00) Al 3.00 26.98150 Al( 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= 311 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032154 k( 2) = ( 0.0116279 0.0067134 -0.0000000), wk = 0.0032154 k( 3) = ( 0.0232558 0.0134267 -0.0000000), wk = 0.0032154 k( 4) = ( 0.0348837 0.0201401 -0.0000000), wk = 0.0032154 k( 5) = ( 0.0465116 0.0268535 -0.0000000), wk = 0.0032154 k( 6) = ( 0.0581395 0.0335669 -0.0000000), wk = 0.0032154 k( 7) = ( 0.0697674 0.0402803 -0.0000000), wk = 0.0032154 k( 8) = ( 0.0813954 0.0469936 -0.0000000), wk = 0.0032154 k( 9) = ( 0.0930233 0.0537070 -0.0000000), wk = 0.0032154 k( 10) = ( 0.1046512 0.0604204 -0.0000000), wk = 0.0032154 k( 11) = ( 0.1162791 0.0671338 -0.0000000), wk = 0.0032154 k( 12) = ( 0.1279070 0.0738471 -0.0000000), wk = 0.0032154 k( 13) = ( 0.1395349 0.0805605 -0.0000000), wk = 0.0032154 k( 14) = ( 0.1511628 0.0872739 -0.0000000), wk = 0.0032154 k( 15) = ( 0.1627907 0.0939873 -0.0000000), wk = 0.0032154 k( 16) = ( 0.1744186 0.1007006 -0.0000000), wk = 0.0032154 k( 17) = ( 0.1860465 0.1074140 -0.0000000), wk = 0.0032154 k( 18) = ( 0.1976744 0.1141274 -0.0000000), wk = 0.0032154 k( 19) = ( 0.2093023 0.1208408 -0.0000000), wk = 0.0032154 k( 20) = ( 0.2209302 0.1275541 -0.0000000), wk = 0.0032154 k( 21) = ( 0.2325581 0.1342675 -0.0000000), wk = 0.0032154 k( 22) = ( 0.2441860 0.1409809 -0.0000000), wk = 0.0032154 k( 23) = ( 0.2558140 0.1476943 -0.0000000), wk = 0.0032154 k( 24) = ( 0.2674419 0.1544076 -0.0000000), wk = 0.0032154 k( 25) = ( 0.2790698 0.1611210 -0.0000000), wk = 0.0032154 k( 26) = ( 0.2906977 0.1678344 -0.0000000), wk = 0.0032154 k( 27) = ( 0.3023256 0.1745478 -0.0000000), wk = 0.0032154 k( 28) = ( 0.3139535 0.1812611 -0.0000000), wk = 0.0032154 k( 29) = ( 0.3255814 0.1879745 -0.0000000), wk = 0.0032154 k( 30) = ( 0.3372093 0.1946879 -0.0000000), wk = 0.0032154 k( 31) = ( 0.3488372 0.2014013 -0.0000000), wk = 0.0032154 k( 32) = ( 0.3604651 0.2081146 -0.0000000), wk = 0.0032154 k( 33) = ( 0.3720930 0.2148280 -0.0000000), wk = 0.0032154 k( 34) = ( 0.3837209 0.2215414 -0.0000000), wk = 0.0032154 k( 35) = ( 0.3953488 0.2282548 -0.0000000), wk = 0.0032154 k( 36) = ( 0.4069767 0.2349681 -0.0000000), wk = 0.0032154 k( 37) = ( 0.4186047 0.2416815 -0.0000000), wk = 0.0032154 k( 38) = ( 0.4302326 0.2483949 -0.0000000), wk = 0.0032154 k( 39) = ( 0.4418605 0.2551083 -0.0000000), wk = 0.0032154 k( 40) = ( 0.4534884 0.2618216 -0.0000000), wk = 0.0032154 k( 41) = ( 0.4651163 0.2685350 -0.0000000), wk = 0.0032154 k( 42) = ( 0.4767442 0.2752484 -0.0000000), wk = 0.0032154 k( 43) = ( 0.4883721 0.2819618 -0.0000000), wk = 0.0032154 k( 44) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0032154 k( 45) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0032154 k( 46) = ( 0.4933333 0.3002221 -0.0000000), wk = 0.0032154 k( 47) = ( 0.4866667 0.3117692 -0.0000000), wk = 0.0032154 k( 48) = ( 0.4800000 0.3233162 -0.0000000), wk = 0.0032154 k( 49) = ( 0.4733333 0.3348632 -0.0000000), wk = 0.0032154 k( 50) = ( 0.4666667 0.3464102 -0.0000000), wk = 0.0032154 k( 51) = ( 0.4600000 0.3579572 -0.0000000), wk = 0.0032154 k( 52) = ( 0.4533333 0.3695042 -0.0000000), wk = 0.0032154 k( 53) = ( 0.4466667 0.3810512 -0.0000000), wk = 0.0032154 k( 54) = ( 0.4400000 0.3925982 -0.0000000), wk = 0.0032154 k( 55) = ( 0.4333333 0.4041452 -0.0000000), wk = 0.0032154 k( 56) = ( 0.4266667 0.4156922 -0.0000000), wk = 0.0032154 k( 57) = ( 0.4200000 0.4272392 -0.0000000), wk = 0.0032154 k( 58) = ( 0.4133333 0.4387862 -0.0000000), wk = 0.0032154 k( 59) = ( 0.4066667 0.4503332 -0.0000000), wk = 0.0032154 k( 60) = ( 0.4000000 0.4618802 -0.0000000), wk = 0.0032154 k( 61) = ( 0.3933333 0.4734272 -0.0000000), wk = 0.0032154 k( 62) = ( 0.3866667 0.4849742 -0.0000000), wk = 0.0032154 k( 63) = ( 0.3800000 0.4965212 -0.0000000), wk = 0.0032154 k( 64) = ( 0.3733333 0.5080682 -0.0000000), wk = 0.0032154 k( 65) = ( 0.3666667 0.5196152 -0.0000000), wk = 0.0032154 k( 66) = ( 0.3600000 0.5311622 -0.0000000), wk = 0.0032154 k( 67) = ( 0.3533333 0.5427092 -0.0000000), wk = 0.0032154 k( 68) = ( 0.3466667 0.5542563 -0.0000000), wk = 0.0032154 k( 69) = ( 0.3400000 0.5658033 -0.0000000), wk = 0.0032154 k( 70) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0032154 k( 71) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0032154 k( 72) = ( 0.3266667 0.5658033 -0.0000000), wk = 0.0032154 k( 73) = ( 0.3200000 0.5542563 -0.0000000), wk = 0.0032154 k( 74) = ( 0.3133333 0.5427092 -0.0000000), wk = 0.0032154 k( 75) = ( 0.3066667 0.5311623 -0.0000000), wk = 0.0032154 k( 76) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0032154 k( 77) = ( 0.2933333 0.5080682 -0.0000000), wk = 0.0032154 k( 78) = ( 0.2866667 0.4965212 -0.0000000), wk = 0.0032154 k( 79) = ( 0.2800000 0.4849742 -0.0000000), wk = 0.0032154 k( 80) = ( 0.2733333 0.4734272 -0.0000000), wk = 0.0032154 k( 81) = ( 0.2666667 0.4618802 -0.0000000), wk = 0.0032154 k( 82) = ( 0.2600000 0.4503332 -0.0000000), wk = 0.0032154 k( 83) = ( 0.2533333 0.4387862 -0.0000000), wk = 0.0032154 k( 84) = ( 0.2466667 0.4272392 -0.0000000), wk = 0.0032154 k( 85) = ( 0.2400000 0.4156922 -0.0000000), wk = 0.0032154 k( 86) = ( 0.2333333 0.4041452 -0.0000000), wk = 0.0032154 k( 87) = ( 0.2266667 0.3925982 -0.0000000), wk = 0.0032154 k( 88) = ( 0.2200000 0.3810512 -0.0000000), wk = 0.0032154 k( 89) = ( 0.2133333 0.3695042 -0.0000000), wk = 0.0032154 k( 90) = ( 0.2066667 0.3579572 -0.0000000), wk = 0.0032154 k( 91) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0032154 k( 92) = ( 0.1933333 0.3348632 -0.0000000), wk = 0.0032154 k( 93) = ( 0.1866667 0.3233162 -0.0000000), wk = 0.0032154 k( 94) = ( 0.1800000 0.3117691 -0.0000000), wk = 0.0032154 k( 95) = ( 0.1733333 0.3002221 -0.0000000), wk = 0.0032154 k( 96) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0032154 k( 97) = ( 0.1600000 0.2771281 -0.0000000), wk = 0.0032154 k( 98) = ( 0.1533333 0.2655811 -0.0000000), wk = 0.0032154 k( 99) = ( 0.1466667 0.2540341 -0.0000000), wk = 0.0032154 k( 100) = ( 0.1400000 0.2424871 -0.0000000), wk = 0.0032154 k( 101) = ( 0.1333333 0.2309401 -0.0000000), wk = 0.0032154 k( 102) = ( 0.1266667 0.2193931 -0.0000000), wk = 0.0032154 k( 103) = ( 0.1200000 0.2078461 -0.0000000), wk = 0.0032154 k( 104) = ( 0.1133333 0.1962991 -0.0000000), wk = 0.0032154 k( 105) = ( 0.1066667 0.1847521 -0.0000000), wk = 0.0032154 k( 106) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0032154 k( 107) = ( 0.0933333 0.1616581 -0.0000000), wk = 0.0032154 k( 108) = ( 0.0866667 0.1501111 -0.0000000), wk = 0.0032154 k( 109) = ( 0.0800000 0.1385641 -0.0000000), wk = 0.0032154 k( 110) = ( 0.0733333 0.1270171 -0.0000000), wk = 0.0032154 k( 111) = ( 0.0666667 0.1154701 -0.0000000), wk = 0.0032154 k( 112) = ( 0.0600000 0.1039230 -0.0000000), wk = 0.0032154 k( 113) = ( 0.0533333 0.0923760 -0.0000000), wk = 0.0032154 k( 114) = ( 0.0466667 0.0808290 -0.0000000), wk = 0.0032154 k( 115) = ( 0.0400000 0.0692820 -0.0000000), wk = 0.0032154 k( 116) = ( 0.0333333 0.0577350 -0.0000000), wk = 0.0032154 k( 117) = ( 0.0266667 0.0461880 -0.0000000), wk = 0.0032154 k( 118) = ( 0.0200000 0.0346410 -0.0000000), wk = 0.0032154 k( 119) = ( 0.0133333 0.0230940 -0.0000000), wk = 0.0032154 k( 120) = ( 0.0066667 0.0115470 -0.0000000), wk = 0.0032154 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032154 k( 122) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032154 k( 123) = ( 0.0000000 0.0000000 0.0128924), wk = 0.0032154 k( 124) = ( 0.0000000 0.0000000 0.0257848), wk = 0.0032154 k( 125) = ( 0.0000000 0.0000000 0.0386773), wk = 0.0032154 k( 126) = ( 0.0000000 0.0000000 0.0515697), wk = 0.0032154 k( 127) = ( 0.0000000 0.0000000 0.0644621), wk = 0.0032154 k( 128) = ( 0.0000000 0.0000000 0.0773545), wk = 0.0032154 k( 129) = ( 0.0000000 0.0000000 0.0902469), wk = 0.0032154 k( 130) = ( 0.0000000 0.0000000 0.1031393), wk = 0.0032154 k( 131) = ( 0.0000000 0.0000000 0.1160318), wk = 0.0032154 k( 132) = ( 0.0000000 0.0000000 0.1289242), wk = 0.0032154 k( 133) = ( 0.0000000 0.0000000 0.1418166), wk = 0.0032154 k( 134) = ( 0.0000000 0.0000000 0.1547090), wk = 0.0032154 k( 135) = ( 0.0000000 0.0000000 0.1676014), wk = 0.0032154 k( 136) = ( 0.0000000 0.0000000 0.1804938), wk = 0.0032154 k( 137) = ( 0.0000000 0.0000000 0.1933863), wk = 0.0032154 k( 138) = ( 0.0000000 0.0000000 0.2062787), wk = 0.0032154 k( 139) = ( 0.0000000 0.0000000 0.2191711), wk = 0.0032154 k( 140) = ( 0.0000000 0.0000000 0.2320635), wk = 0.0032154 k( 141) = ( 0.0000000 0.0000000 0.2449559), wk = 0.0032154 k( 142) = ( 0.0000000 0.0000000 0.2578484), wk = 0.0032154 k( 143) = ( 0.0000000 0.0000000 0.2707408), wk = 0.0032154 k( 144) = ( 0.0000000 0.0000000 0.2836332), wk = 0.0032154 k( 145) = ( 0.0000000 0.0000000 0.2836332), wk = 0.0032154 k( 146) = ( 0.0116279 0.0067134 0.2836332), wk = 0.0032154 k( 147) = ( 0.0232558 0.0134267 0.2836332), wk = 0.0032154 k( 148) = ( 0.0348837 0.0201401 0.2836332), wk = 0.0032154 k( 149) = ( 0.0465116 0.0268535 0.2836332), wk = 0.0032154 k( 150) = ( 0.0581395 0.0335669 0.2836332), wk = 0.0032154 k( 151) = ( 0.0697674 0.0402803 0.2836332), wk = 0.0032154 k( 152) = ( 0.0813954 0.0469936 0.2836332), wk = 0.0032154 k( 153) = ( 0.0930233 0.0537070 0.2836332), wk = 0.0032154 k( 154) = ( 0.1046512 0.0604204 0.2836332), wk = 0.0032154 k( 155) = ( 0.1162791 0.0671338 0.2836332), wk = 0.0032154 k( 156) = ( 0.1279070 0.0738471 0.2836332), wk = 0.0032154 k( 157) = ( 0.1395349 0.0805605 0.2836332), wk = 0.0032154 k( 158) = ( 0.1511628 0.0872739 0.2836332), wk = 0.0032154 k( 159) = ( 0.1627907 0.0939873 0.2836332), wk = 0.0032154 k( 160) = ( 0.1744186 0.1007006 0.2836332), wk = 0.0032154 k( 161) = ( 0.1860465 0.1074140 0.2836332), wk = 0.0032154 k( 162) = ( 0.1976744 0.1141274 0.2836332), wk = 0.0032154 k( 163) = ( 0.2093023 0.1208408 0.2836332), wk = 0.0032154 k( 164) = ( 0.2209302 0.1275541 0.2836332), wk = 0.0032154 k( 165) = ( 0.2325581 0.1342675 0.2836332), wk = 0.0032154 k( 166) = ( 0.2441860 0.1409809 0.2836332), wk = 0.0032154 k( 167) = ( 0.2558140 0.1476943 0.2836332), wk = 0.0032154 k( 168) = ( 0.2674419 0.1544076 0.2836332), wk = 0.0032154 k( 169) = ( 0.2790698 0.1611210 0.2836332), wk = 0.0032154 k( 170) = ( 0.2906977 0.1678344 0.2836332), wk = 0.0032154 k( 171) = ( 0.3023256 0.1745478 0.2836332), wk = 0.0032154 k( 172) = ( 0.3139535 0.1812611 0.2836332), wk = 0.0032154 k( 173) = ( 0.3255814 0.1879745 0.2836332), wk = 0.0032154 k( 174) = ( 0.3372093 0.1946879 0.2836332), wk = 0.0032154 k( 175) = ( 0.3488372 0.2014013 0.2836332), wk = 0.0032154 k( 176) = ( 0.3604651 0.2081146 0.2836332), wk = 0.0032154 k( 177) = ( 0.3720930 0.2148280 0.2836332), wk = 0.0032154 k( 178) = ( 0.3837209 0.2215414 0.2836332), wk = 0.0032154 k( 179) = ( 0.3953488 0.2282548 0.2836332), wk = 0.0032154 k( 180) = ( 0.4069767 0.2349681 0.2836332), wk = 0.0032154 k( 181) = ( 0.4186047 0.2416815 0.2836332), wk = 0.0032154 k( 182) = ( 0.4302326 0.2483949 0.2836332), wk = 0.0032154 k( 183) = ( 0.4418605 0.2551083 0.2836332), wk = 0.0032154 k( 184) = ( 0.4534884 0.2618216 0.2836332), wk = 0.0032154 k( 185) = ( 0.4651163 0.2685350 0.2836332), wk = 0.0032154 k( 186) = ( 0.4767442 0.2752484 0.2836332), wk = 0.0032154 k( 187) = ( 0.4883721 0.2819618 0.2836332), wk = 0.0032154 k( 188) = ( 0.5000000 0.2886751 0.2836332), wk = 0.0032154 k( 189) = ( 0.5000000 0.2886751 0.2836332), wk = 0.0032154 k( 190) = ( 0.4933333 0.3002221 0.2836332), wk = 0.0032154 k( 191) = ( 0.4866667 0.3117692 0.2836332), wk = 0.0032154 k( 192) = ( 0.4800000 0.3233162 0.2836332), wk = 0.0032154 k( 193) = ( 0.4733333 0.3348632 0.2836332), wk = 0.0032154 k( 194) = ( 0.4666667 0.3464102 0.2836332), wk = 0.0032154 k( 195) = ( 0.4600000 0.3579572 0.2836332), wk = 0.0032154 k( 196) = ( 0.4533333 0.3695042 0.2836332), wk = 0.0032154 k( 197) = ( 0.4466667 0.3810512 0.2836332), wk = 0.0032154 k( 198) = ( 0.4400000 0.3925982 0.2836332), wk = 0.0032154 k( 199) = ( 0.4333333 0.4041452 0.2836332), wk = 0.0032154 k( 200) = ( 0.4266667 0.4156922 0.2836332), wk = 0.0032154 k( 201) = ( 0.4200000 0.4272392 0.2836332), wk = 0.0032154 k( 202) = ( 0.4133333 0.4387862 0.2836332), wk = 0.0032154 k( 203) = ( 0.4066667 0.4503332 0.2836332), wk = 0.0032154 k( 204) = ( 0.4000000 0.4618802 0.2836332), wk = 0.0032154 k( 205) = ( 0.3933333 0.4734272 0.2836332), wk = 0.0032154 k( 206) = ( 0.3866667 0.4849742 0.2836332), wk = 0.0032154 k( 207) = ( 0.3800000 0.4965212 0.2836332), wk = 0.0032154 k( 208) = ( 0.3733333 0.5080682 0.2836332), wk = 0.0032154 k( 209) = ( 0.3666667 0.5196152 0.2836332), wk = 0.0032154 k( 210) = ( 0.3600000 0.5311622 0.2836332), wk = 0.0032154 k( 211) = ( 0.3533333 0.5427092 0.2836332), wk = 0.0032154 k( 212) = ( 0.3466667 0.5542563 0.2836332), wk = 0.0032154 k( 213) = ( 0.3400000 0.5658033 0.2836332), wk = 0.0032154 k( 214) = ( 0.3333333 0.5773503 0.2836332), wk = 0.0032154 k( 215) = ( 0.3333333 0.5773503 0.2836332), wk = 0.0032154 k( 216) = ( 0.3266667 0.5658033 0.2836332), wk = 0.0032154 k( 217) = ( 0.3200000 0.5542563 0.2836332), wk = 0.0032154 k( 218) = ( 0.3133333 0.5427092 0.2836332), wk = 0.0032154 k( 219) = ( 0.3066667 0.5311623 0.2836332), wk = 0.0032154 k( 220) = ( 0.3000000 0.5196152 0.2836332), wk = 0.0032154 k( 221) = ( 0.2933333 0.5080682 0.2836332), wk = 0.0032154 k( 222) = ( 0.2866667 0.4965212 0.2836332), wk = 0.0032154 k( 223) = ( 0.2800000 0.4849742 0.2836332), wk = 0.0032154 k( 224) = ( 0.2733333 0.4734272 0.2836332), wk = 0.0032154 k( 225) = ( 0.2666667 0.4618802 0.2836332), wk = 0.0032154 k( 226) = ( 0.2600000 0.4503332 0.2836332), wk = 0.0032154 k( 227) = ( 0.2533333 0.4387862 0.2836332), wk = 0.0032154 k( 228) = ( 0.2466667 0.4272392 0.2836332), wk = 0.0032154 k( 229) = ( 0.2400000 0.4156922 0.2836332), wk = 0.0032154 k( 230) = ( 0.2333333 0.4041452 0.2836332), wk = 0.0032154 k( 231) = ( 0.2266667 0.3925982 0.2836332), wk = 0.0032154 k( 232) = ( 0.2200000 0.3810512 0.2836332), wk = 0.0032154 k( 233) = ( 0.2133333 0.3695042 0.2836332), wk = 0.0032154 k( 234) = ( 0.2066667 0.3579572 0.2836332), wk = 0.0032154 k( 235) = ( 0.2000000 0.3464102 0.2836332), wk = 0.0032154 k( 236) = ( 0.1933333 0.3348632 0.2836332), wk = 0.0032154 k( 237) = ( 0.1866667 0.3233162 0.2836332), wk = 0.0032154 k( 238) = ( 0.1800000 0.3117691 0.2836332), wk = 0.0032154 k( 239) = ( 0.1733333 0.3002221 0.2836332), wk = 0.0032154 k( 240) = ( 0.1666667 0.2886751 0.2836332), wk = 0.0032154 k( 241) = ( 0.1600000 0.2771281 0.2836332), wk = 0.0032154 k( 242) = ( 0.1533333 0.2655811 0.2836332), wk = 0.0032154 k( 243) = ( 0.1466667 0.2540341 0.2836332), wk = 0.0032154 k( 244) = ( 0.1400000 0.2424871 0.2836332), wk = 0.0032154 k( 245) = ( 0.1333333 0.2309401 0.2836332), wk = 0.0032154 k( 246) = ( 0.1266667 0.2193931 0.2836332), wk = 0.0032154 k( 247) = ( 0.1200000 0.2078461 0.2836332), wk = 0.0032154 k( 248) = ( 0.1133333 0.1962991 0.2836332), wk = 0.0032154 k( 249) = ( 0.1066667 0.1847521 0.2836332), wk = 0.0032154 k( 250) = ( 0.1000000 0.1732051 0.2836332), wk = 0.0032154 k( 251) = ( 0.0933333 0.1616581 0.2836332), wk = 0.0032154 k( 252) = ( 0.0866667 0.1501111 0.2836332), wk = 0.0032154 k( 253) = ( 0.0800000 0.1385641 0.2836332), wk = 0.0032154 k( 254) = ( 0.0733333 0.1270171 0.2836332), wk = 0.0032154 k( 255) = ( 0.0666667 0.1154701 0.2836332), wk = 0.0032154 k( 256) = ( 0.0600000 0.1039230 0.2836332), wk = 0.0032154 k( 257) = ( 0.0533333 0.0923760 0.2836332), wk = 0.0032154 k( 258) = ( 0.0466667 0.0808290 0.2836332), wk = 0.0032154 k( 259) = ( 0.0400000 0.0692820 0.2836332), wk = 0.0032154 k( 260) = ( 0.0333333 0.0577350 0.2836332), wk = 0.0032154 k( 261) = ( 0.0266667 0.0461880 0.2836332), wk = 0.0032154 k( 262) = ( 0.0200000 0.0346410 0.2836332), wk = 0.0032154 k( 263) = ( 0.0133333 0.0230940 0.2836332), wk = 0.0032154 k( 264) = ( 0.0066667 0.0115470 0.2836332), wk = 0.0032154 k( 265) = ( 0.0000000 0.0000000 0.2836332), wk = 0.0032154 k( 266) = ( 0.5000000 0.2886751 0.2836332), wk = 0.0032154 k( 267) = ( 0.5000000 0.2886751 0.2707408), wk = 0.0032154 k( 268) = ( 0.5000000 0.2886751 0.2578484), wk = 0.0032154 k( 269) = ( 0.5000000 0.2886751 0.2449559), wk = 0.0032154 k( 270) = ( 0.5000000 0.2886751 0.2320635), wk = 0.0032154 k( 271) = ( 0.5000000 0.2886751 0.2191711), wk = 0.0032154 k( 272) = ( 0.5000000 0.2886751 0.2062787), wk = 0.0032154 k( 273) = ( 0.5000000 0.2886751 0.1933863), wk = 0.0032154 k( 274) = ( 0.5000000 0.2886751 0.1804938), wk = 0.0032154 k( 275) = ( 0.5000000 0.2886751 0.1676014), wk = 0.0032154 k( 276) = ( 0.5000000 0.2886751 0.1547090), wk = 0.0032154 k( 277) = ( 0.5000000 0.2886751 0.1418166), wk = 0.0032154 k( 278) = ( 0.5000000 0.2886751 0.1289242), wk = 0.0032154 k( 279) = ( 0.5000000 0.2886751 0.1160318), wk = 0.0032154 k( 280) = ( 0.5000000 0.2886751 0.1031393), wk = 0.0032154 k( 281) = ( 0.5000000 0.2886751 0.0902469), wk = 0.0032154 k( 282) = ( 0.5000000 0.2886751 0.0773545), wk = 0.0032154 k( 283) = ( 0.5000000 0.2886751 0.0644621), wk = 0.0032154 k( 284) = ( 0.5000000 0.2886751 0.0515697), wk = 0.0032154 k( 285) = ( 0.5000000 0.2886751 0.0386773), wk = 0.0032154 k( 286) = ( 0.5000000 0.2886751 0.0257848), wk = 0.0032154 k( 287) = ( 0.5000000 0.2886751 0.0128924), wk = 0.0032154 k( 288) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0032154 k( 289) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0032154 k( 290) = ( 0.3333333 0.5773503 0.0128924), wk = 0.0032154 k( 291) = ( 0.3333333 0.5773503 0.0257848), wk = 0.0032154 k( 292) = ( 0.3333333 0.5773503 0.0386773), wk = 0.0032154 k( 293) = ( 0.3333333 0.5773503 0.0515697), wk = 0.0032154 k( 294) = ( 0.3333333 0.5773503 0.0644621), wk = 0.0032154 k( 295) = ( 0.3333333 0.5773503 0.0773545), wk = 0.0032154 k( 296) = ( 0.3333333 0.5773503 0.0902469), wk = 0.0032154 k( 297) = ( 0.3333333 0.5773503 0.1031393), wk = 0.0032154 k( 298) = ( 0.3333333 0.5773503 0.1160318), wk = 0.0032154 k( 299) = ( 0.3333333 0.5773503 0.1289242), wk = 0.0032154 k( 300) = ( 0.3333333 0.5773503 0.1418166), wk = 0.0032154 k( 301) = ( 0.3333333 0.5773503 0.1547090), wk = 0.0032154 k( 302) = ( 0.3333333 0.5773503 0.1676014), wk = 0.0032154 k( 303) = ( 0.3333333 0.5773503 0.1804938), wk = 0.0032154 k( 304) = ( 0.3333333 0.5773503 0.1933863), wk = 0.0032154 k( 305) = ( 0.3333333 0.5773503 0.2062787), wk = 0.0032154 k( 306) = ( 0.3333333 0.5773503 0.2191711), wk = 0.0032154 k( 307) = ( 0.3333333 0.5773503 0.2320635), wk = 0.0032154 k( 308) = ( 0.3333333 0.5773503 0.2449559), wk = 0.0032154 k( 309) = ( 0.3333333 0.5773503 0.2578484), wk = 0.0032154 k( 310) = ( 0.3333333 0.5773503 0.2707408), wk = 0.0032154 k( 311) = ( 0.3333333 0.5773503 0.2836332), wk = 0.0032154 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032154 k( 2) = ( 0.0116279 -0.0000000 -0.0000000), wk = 0.0032154 k( 3) = ( 0.0232558 -0.0000000 -0.0000000), wk = 0.0032154 k( 4) = ( 0.0348837 0.0000000 -0.0000000), wk = 0.0032154 k( 5) = ( 0.0465116 -0.0000000 -0.0000000), wk = 0.0032154 k( 6) = ( 0.0581395 -0.0000000 -0.0000000), wk = 0.0032154 k( 7) = ( 0.0697674 0.0000000 -0.0000000), wk = 0.0032154 k( 8) = ( 0.0813954 -0.0000000 0.0000000), wk = 0.0032154 k( 9) = ( 0.0930233 -0.0000000 -0.0000000), wk = 0.0032154 k( 10) = ( 0.1046512 -0.0000000 0.0000000), wk = 0.0032154 k( 11) = ( 0.1162791 -0.0000000 -0.0000000), wk = 0.0032154 k( 12) = ( 0.1279070 0.0000000 -0.0000000), wk = 0.0032154 k( 13) = ( 0.1395349 0.0000000 -0.0000000), wk = 0.0032154 k( 14) = ( 0.1511628 0.0000000 0.0000000), wk = 0.0032154 k( 15) = ( 0.1627907 -0.0000000 0.0000000), wk = 0.0032154 k( 16) = ( 0.1744186 -0.0000000 -0.0000000), wk = 0.0032154 k( 17) = ( 0.1860465 -0.0000000 -0.0000000), wk = 0.0032154 k( 18) = ( 0.1976744 0.0000000 0.0000000), wk = 0.0032154 k( 19) = ( 0.2093023 -0.0000000 -0.0000000), wk = 0.0032154 k( 20) = ( 0.2209302 0.0000000 0.0000000), wk = 0.0032154 k( 21) = ( 0.2325581 -0.0000000 -0.0000000), wk = 0.0032154 k( 22) = ( 0.2441860 -0.0000000 -0.0000000), wk = 0.0032154 k( 23) = ( 0.2558140 0.0000000 0.0000000), wk = 0.0032154 k( 24) = ( 0.2674419 0.0000000 -0.0000000), wk = 0.0032154 k( 25) = ( 0.2790698 -0.0000000 -0.0000000), wk = 0.0032154 k( 26) = ( 0.2906977 -0.0000000 -0.0000000), wk = 0.0032154 k( 27) = ( 0.3023256 0.0000000 0.0000000), wk = 0.0032154 k( 28) = ( 0.3139535 0.0000000 0.0000000), wk = 0.0032154 k( 29) = ( 0.3255814 -0.0000000 0.0000000), wk = 0.0032154 k( 30) = ( 0.3372093 -0.0000000 -0.0000000), wk = 0.0032154 k( 31) = ( 0.3488372 -0.0000000 -0.0000000), wk = 0.0032154 k( 32) = ( 0.3604651 0.0000000 -0.0000000), wk = 0.0032154 k( 33) = ( 0.3720930 -0.0000000 -0.0000000), wk = 0.0032154 k( 34) = ( 0.3837209 0.0000000 -0.0000000), wk = 0.0032154 k( 35) = ( 0.3953488 0.0000000 0.0000000), wk = 0.0032154 k( 36) = ( 0.4069767 0.0000000 0.0000000), wk = 0.0032154 k( 37) = ( 0.4186047 0.0000000 0.0000000), wk = 0.0032154 k( 38) = ( 0.4302326 -0.0000000 0.0000000), wk = 0.0032154 k( 39) = ( 0.4418605 0.0000000 0.0000000), wk = 0.0032154 k( 40) = ( 0.4534884 -0.0000000 0.0000000), wk = 0.0032154 k( 41) = ( 0.4651163 -0.0000000 -0.0000000), wk = 0.0032154 k( 42) = ( 0.4767442 -0.0000000 -0.0000000), wk = 0.0032154 k( 43) = ( 0.4883721 -0.0000000 -0.0000000), wk = 0.0032154 k( 44) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0032154 k( 45) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0032154 k( 46) = ( 0.4933333 0.0133333 -0.0000000), wk = 0.0032154 k( 47) = ( 0.4866667 0.0266667 -0.0000000), wk = 0.0032154 k( 48) = ( 0.4800000 0.0400000 0.0000000), wk = 0.0032154 k( 49) = ( 0.4733333 0.0533333 0.0000000), wk = 0.0032154 k( 50) = ( 0.4666667 0.0666667 -0.0000000), wk = 0.0032154 k( 51) = ( 0.4600000 0.0800000 0.0000000), wk = 0.0032154 k( 52) = ( 0.4533333 0.0933333 -0.0000000), wk = 0.0032154 k( 53) = ( 0.4466667 0.1066667 0.0000000), wk = 0.0032154 k( 54) = ( 0.4400000 0.1200000 -0.0000000), wk = 0.0032154 k( 55) = ( 0.4333333 0.1333333 -0.0000000), wk = 0.0032154 k( 56) = ( 0.4266667 0.1466667 -0.0000000), wk = 0.0032154 k( 57) = ( 0.4200000 0.1600000 0.0000000), wk = 0.0032154 k( 58) = ( 0.4133333 0.1733333 0.0000000), wk = 0.0032154 k( 59) = ( 0.4066667 0.1866667 0.0000000), wk = 0.0032154 k( 60) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0032154 k( 61) = ( 0.3933333 0.2133333 0.0000000), wk = 0.0032154 k( 62) = ( 0.3866667 0.2266667 0.0000000), wk = 0.0032154 k( 63) = ( 0.3800000 0.2400000 -0.0000000), wk = 0.0032154 k( 64) = ( 0.3733333 0.2533333 0.0000000), wk = 0.0032154 k( 65) = ( 0.3666667 0.2666667 -0.0000000), wk = 0.0032154 k( 66) = ( 0.3600000 0.2800000 0.0000000), wk = 0.0032154 k( 67) = ( 0.3533333 0.2933333 0.0000000), wk = 0.0032154 k( 68) = ( 0.3466667 0.3066667 0.0000000), wk = 0.0032154 k( 69) = ( 0.3400000 0.3200000 0.0000000), wk = 0.0032154 k( 70) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0032154 k( 71) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0032154 k( 72) = ( 0.3266667 0.3266667 -0.0000000), wk = 0.0032154 k( 73) = ( 0.3200000 0.3200000 0.0000000), wk = 0.0032154 k( 74) = ( 0.3133333 0.3133333 0.0000000), wk = 0.0032154 k( 75) = ( 0.3066667 0.3066667 -0.0000000), wk = 0.0032154 k( 76) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0032154 k( 77) = ( 0.2933333 0.2933333 0.0000000), wk = 0.0032154 k( 78) = ( 0.2866667 0.2866667 0.0000000), wk = 0.0032154 k( 79) = ( 0.2800000 0.2800000 0.0000000), wk = 0.0032154 k( 80) = ( 0.2733333 0.2733333 0.0000000), wk = 0.0032154 k( 81) = ( 0.2666667 0.2666667 -0.0000000), wk = 0.0032154 k( 82) = ( 0.2600000 0.2600000 0.0000000), wk = 0.0032154 k( 83) = ( 0.2533333 0.2533333 0.0000000), wk = 0.0032154 k( 84) = ( 0.2466667 0.2466667 0.0000000), wk = 0.0032154 k( 85) = ( 0.2400000 0.2400000 -0.0000000), wk = 0.0032154 k( 86) = ( 0.2333333 0.2333333 0.0000000), wk = 0.0032154 k( 87) = ( 0.2266667 0.2266667 0.0000000), wk = 0.0032154 k( 88) = ( 0.2200000 0.2200000 0.0000000), wk = 0.0032154 k( 89) = ( 0.2133333 0.2133333 -0.0000000), wk = 0.0032154 k( 90) = ( 0.2066667 0.2066667 0.0000000), wk = 0.0032154 k( 91) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0032154 k( 92) = ( 0.1933333 0.1933333 -0.0000000), wk = 0.0032154 k( 93) = ( 0.1866667 0.1866667 -0.0000000), wk = 0.0032154 k( 94) = ( 0.1800000 0.1800000 -0.0000000), wk = 0.0032154 k( 95) = ( 0.1733333 0.1733333 -0.0000000), wk = 0.0032154 k( 96) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0032154 k( 97) = ( 0.1600000 0.1600000 0.0000000), wk = 0.0032154 k( 98) = ( 0.1533333 0.1533333 0.0000000), wk = 0.0032154 k( 99) = ( 0.1466667 0.1466667 -0.0000000), wk = 0.0032154 k( 100) = ( 0.1400000 0.1400000 0.0000000), wk = 0.0032154 k( 101) = ( 0.1333333 0.1333333 0.0000000), wk = 0.0032154 k( 102) = ( 0.1266667 0.1266667 0.0000000), wk = 0.0032154 k( 103) = ( 0.1200000 0.1200000 -0.0000000), wk = 0.0032154 k( 104) = ( 0.1133333 0.1133333 0.0000000), wk = 0.0032154 k( 105) = ( 0.1066667 0.1066667 0.0000000), wk = 0.0032154 k( 106) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0032154 k( 107) = ( 0.0933333 0.0933333 -0.0000000), wk = 0.0032154 k( 108) = ( 0.0866667 0.0866667 0.0000000), wk = 0.0032154 k( 109) = ( 0.0800000 0.0800000 0.0000000), wk = 0.0032154 k( 110) = ( 0.0733333 0.0733333 -0.0000000), wk = 0.0032154 k( 111) = ( 0.0666667 0.0666667 0.0000000), wk = 0.0032154 k( 112) = ( 0.0600000 0.0600000 -0.0000000), wk = 0.0032154 k( 113) = ( 0.0533333 0.0533333 0.0000000), wk = 0.0032154 k( 114) = ( 0.0466667 0.0466667 0.0000000), wk = 0.0032154 k( 115) = ( 0.0400000 0.0400000 0.0000000), wk = 0.0032154 k( 116) = ( 0.0333333 0.0333333 0.0000000), wk = 0.0032154 k( 117) = ( 0.0266667 0.0266667 0.0000000), wk = 0.0032154 k( 118) = ( 0.0200000 0.0200000 0.0000000), wk = 0.0032154 k( 119) = ( 0.0133333 0.0133333 0.0000000), wk = 0.0032154 k( 120) = ( 0.0066667 0.0066667 0.0000000), wk = 0.0032154 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032154 k( 122) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032154 k( 123) = ( 0.0000000 0.0000000 0.0227273), wk = 0.0032154 k( 124) = ( 0.0000000 0.0000000 0.0454546), wk = 0.0032154 k( 125) = ( 0.0000000 0.0000000 0.0681818), wk = 0.0032154 k( 126) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0032154 k( 127) = ( 0.0000000 0.0000000 0.1136364), wk = 0.0032154 k( 128) = ( 0.0000000 0.0000000 0.1363636), wk = 0.0032154 k( 129) = ( 0.0000000 0.0000000 0.1590909), wk = 0.0032154 k( 130) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0032154 k( 131) = ( 0.0000000 0.0000000 0.2045455), wk = 0.0032154 k( 132) = ( 0.0000000 0.0000000 0.2272727), wk = 0.0032154 k( 133) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0032154 k( 134) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0032154 k( 135) = ( 0.0000000 0.0000000 0.2954545), wk = 0.0032154 k( 136) = ( 0.0000000 0.0000000 0.3181818), wk = 0.0032154 k( 137) = ( 0.0000000 0.0000000 0.3409091), wk = 0.0032154 k( 138) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0032154 k( 139) = ( 0.0000000 0.0000000 0.3863636), wk = 0.0032154 k( 140) = ( 0.0000000 0.0000000 0.4090909), wk = 0.0032154 k( 141) = ( 0.0000000 0.0000000 0.4318182), wk = 0.0032154 k( 142) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0032154 k( 143) = ( 0.0000000 0.0000000 0.4772727), wk = 0.0032154 k( 144) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032154 k( 145) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032154 k( 146) = ( 0.0116279 -0.0000000 0.5000000), wk = 0.0032154 k( 147) = ( 0.0232558 -0.0000000 0.5000000), wk = 0.0032154 k( 148) = ( 0.0348837 0.0000000 0.5000000), wk = 0.0032154 k( 149) = ( 0.0465116 -0.0000000 0.5000000), wk = 0.0032154 k( 150) = ( 0.0581395 -0.0000000 0.5000000), wk = 0.0032154 k( 151) = ( 0.0697674 0.0000000 0.5000000), wk = 0.0032154 k( 152) = ( 0.0813954 -0.0000000 0.5000000), wk = 0.0032154 k( 153) = ( 0.0930233 -0.0000000 0.5000000), wk = 0.0032154 k( 154) = ( 0.1046512 -0.0000000 0.5000000), wk = 0.0032154 k( 155) = ( 0.1162791 -0.0000000 0.5000000), wk = 0.0032154 k( 156) = ( 0.1279070 0.0000000 0.5000000), wk = 0.0032154 k( 157) = ( 0.1395349 0.0000000 0.5000000), wk = 0.0032154 k( 158) = ( 0.1511628 0.0000000 0.5000000), wk = 0.0032154 k( 159) = ( 0.1627907 -0.0000000 0.5000000), wk = 0.0032154 k( 160) = ( 0.1744186 -0.0000000 0.5000000), wk = 0.0032154 k( 161) = ( 0.1860465 -0.0000000 0.5000000), wk = 0.0032154 k( 162) = ( 0.1976744 0.0000000 0.5000000), wk = 0.0032154 k( 163) = ( 0.2093023 -0.0000000 0.5000000), wk = 0.0032154 k( 164) = ( 0.2209302 0.0000000 0.5000000), wk = 0.0032154 k( 165) = ( 0.2325581 -0.0000000 0.5000000), wk = 0.0032154 k( 166) = ( 0.2441860 -0.0000000 0.5000000), wk = 0.0032154 k( 167) = ( 0.2558140 0.0000000 0.5000000), wk = 0.0032154 k( 168) = ( 0.2674419 0.0000000 0.5000000), wk = 0.0032154 k( 169) = ( 0.2790698 -0.0000000 0.5000000), wk = 0.0032154 k( 170) = ( 0.2906977 -0.0000000 0.5000000), wk = 0.0032154 k( 171) = ( 0.3023256 0.0000000 0.5000000), wk = 0.0032154 k( 172) = ( 0.3139535 0.0000000 0.5000000), wk = 0.0032154 k( 173) = ( 0.3255814 -0.0000000 0.5000000), wk = 0.0032154 k( 174) = ( 0.3372093 -0.0000000 0.5000000), wk = 0.0032154 k( 175) = ( 0.3488372 -0.0000000 0.5000000), wk = 0.0032154 k( 176) = ( 0.3604651 0.0000000 0.5000000), wk = 0.0032154 k( 177) = ( 0.3720930 -0.0000000 0.5000000), wk = 0.0032154 k( 178) = ( 0.3837209 0.0000000 0.5000000), wk = 0.0032154 k( 179) = ( 0.3953488 0.0000000 0.5000000), wk = 0.0032154 k( 180) = ( 0.4069767 0.0000000 0.5000000), wk = 0.0032154 k( 181) = ( 0.4186047 0.0000000 0.5000000), wk = 0.0032154 k( 182) = ( 0.4302326 -0.0000000 0.5000000), wk = 0.0032154 k( 183) = ( 0.4418605 0.0000000 0.5000000), wk = 0.0032154 k( 184) = ( 0.4534884 -0.0000000 0.5000000), wk = 0.0032154 k( 185) = ( 0.4651163 -0.0000000 0.5000000), wk = 0.0032154 k( 186) = ( 0.4767442 -0.0000000 0.5000000), wk = 0.0032154 k( 187) = ( 0.4883721 -0.0000000 0.5000000), wk = 0.0032154 k( 188) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032154 k( 189) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032154 k( 190) = ( 0.4933333 0.0133333 0.5000000), wk = 0.0032154 k( 191) = ( 0.4866667 0.0266667 0.5000000), wk = 0.0032154 k( 192) = ( 0.4800000 0.0400000 0.5000000), wk = 0.0032154 k( 193) = ( 0.4733333 0.0533333 0.5000000), wk = 0.0032154 k( 194) = ( 0.4666667 0.0666667 0.5000000), wk = 0.0032154 k( 195) = ( 0.4600000 0.0800000 0.5000000), wk = 0.0032154 k( 196) = ( 0.4533333 0.0933333 0.5000000), wk = 0.0032154 k( 197) = ( 0.4466667 0.1066667 0.5000000), wk = 0.0032154 k( 198) = ( 0.4400000 0.1200000 0.5000000), wk = 0.0032154 k( 199) = ( 0.4333333 0.1333333 0.5000000), wk = 0.0032154 k( 200) = ( 0.4266667 0.1466667 0.5000000), wk = 0.0032154 k( 201) = ( 0.4200000 0.1600000 0.5000000), wk = 0.0032154 k( 202) = ( 0.4133333 0.1733333 0.5000000), wk = 0.0032154 k( 203) = ( 0.4066667 0.1866667 0.5000000), wk = 0.0032154 k( 204) = ( 0.4000000 0.2000000 0.5000000), wk = 0.0032154 k( 205) = ( 0.3933333 0.2133333 0.5000000), wk = 0.0032154 k( 206) = ( 0.3866667 0.2266667 0.5000000), wk = 0.0032154 k( 207) = ( 0.3800000 0.2400000 0.5000000), wk = 0.0032154 k( 208) = ( 0.3733333 0.2533333 0.5000000), wk = 0.0032154 k( 209) = ( 0.3666667 0.2666667 0.5000000), wk = 0.0032154 k( 210) = ( 0.3600000 0.2800000 0.5000000), wk = 0.0032154 k( 211) = ( 0.3533333 0.2933333 0.5000000), wk = 0.0032154 k( 212) = ( 0.3466667 0.3066667 0.5000000), wk = 0.0032154 k( 213) = ( 0.3400000 0.3200000 0.5000000), wk = 0.0032154 k( 214) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0032154 k( 215) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0032154 k( 216) = ( 0.3266667 0.3266667 0.5000000), wk = 0.0032154 k( 217) = ( 0.3200000 0.3200000 0.5000000), wk = 0.0032154 k( 218) = ( 0.3133333 0.3133333 0.5000000), wk = 0.0032154 k( 219) = ( 0.3066667 0.3066667 0.5000000), wk = 0.0032154 k( 220) = ( 0.3000000 0.3000000 0.5000000), wk = 0.0032154 k( 221) = ( 0.2933333 0.2933333 0.5000000), wk = 0.0032154 k( 222) = ( 0.2866667 0.2866667 0.5000000), wk = 0.0032154 k( 223) = ( 0.2800000 0.2800000 0.5000000), wk = 0.0032154 k( 224) = ( 0.2733333 0.2733333 0.5000000), wk = 0.0032154 k( 225) = ( 0.2666667 0.2666667 0.5000000), wk = 0.0032154 k( 226) = ( 0.2600000 0.2600000 0.5000000), wk = 0.0032154 k( 227) = ( 0.2533333 0.2533333 0.5000000), wk = 0.0032154 k( 228) = ( 0.2466667 0.2466667 0.5000000), wk = 0.0032154 k( 229) = ( 0.2400000 0.2400000 0.5000000), wk = 0.0032154 k( 230) = ( 0.2333333 0.2333333 0.5000000), wk = 0.0032154 k( 231) = ( 0.2266667 0.2266667 0.5000000), wk = 0.0032154 k( 232) = ( 0.2200000 0.2200000 0.5000000), wk = 0.0032154 k( 233) = ( 0.2133333 0.2133333 0.5000000), wk = 0.0032154 k( 234) = ( 0.2066667 0.2066667 0.5000000), wk = 0.0032154 k( 235) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0032154 k( 236) = ( 0.1933333 0.1933333 0.5000000), wk = 0.0032154 k( 237) = ( 0.1866667 0.1866667 0.5000000), wk = 0.0032154 k( 238) = ( 0.1800000 0.1800000 0.5000000), wk = 0.0032154 k( 239) = ( 0.1733333 0.1733333 0.5000000), wk = 0.0032154 k( 240) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0032154 k( 241) = ( 0.1600000 0.1600000 0.5000000), wk = 0.0032154 k( 242) = ( 0.1533333 0.1533333 0.5000000), wk = 0.0032154 k( 243) = ( 0.1466667 0.1466667 0.5000000), wk = 0.0032154 k( 244) = ( 0.1400000 0.1400000 0.5000000), wk = 0.0032154 k( 245) = ( 0.1333333 0.1333333 0.5000000), wk = 0.0032154 k( 246) = ( 0.1266667 0.1266667 0.5000000), wk = 0.0032154 k( 247) = ( 0.1200000 0.1200000 0.5000000), wk = 0.0032154 k( 248) = ( 0.1133333 0.1133333 0.5000000), wk = 0.0032154 k( 249) = ( 0.1066667 0.1066667 0.5000000), wk = 0.0032154 k( 250) = ( 0.1000000 0.1000000 0.5000000), wk = 0.0032154 k( 251) = ( 0.0933333 0.0933333 0.5000000), wk = 0.0032154 k( 252) = ( 0.0866667 0.0866667 0.5000000), wk = 0.0032154 k( 253) = ( 0.0800000 0.0800000 0.5000000), wk = 0.0032154 k( 254) = ( 0.0733333 0.0733333 0.5000000), wk = 0.0032154 k( 255) = ( 0.0666667 0.0666667 0.5000000), wk = 0.0032154 k( 256) = ( 0.0600000 0.0600000 0.5000000), wk = 0.0032154 k( 257) = ( 0.0533333 0.0533333 0.5000000), wk = 0.0032154 k( 258) = ( 0.0466667 0.0466667 0.5000000), wk = 0.0032154 k( 259) = ( 0.0400000 0.0400000 0.5000000), wk = 0.0032154 k( 260) = ( 0.0333333 0.0333333 0.5000000), wk = 0.0032154 k( 261) = ( 0.0266667 0.0266667 0.5000000), wk = 0.0032154 k( 262) = ( 0.0200000 0.0200000 0.5000000), wk = 0.0032154 k( 263) = ( 0.0133333 0.0133333 0.5000000), wk = 0.0032154 k( 264) = ( 0.0066667 0.0066667 0.5000000), wk = 0.0032154 k( 265) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032154 k( 266) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032154 k( 267) = ( 0.5000000 0.0000000 0.4772727), wk = 0.0032154 k( 268) = ( 0.5000000 0.0000000 0.4545455), wk = 0.0032154 k( 269) = ( 0.5000000 0.0000000 0.4318182), wk = 0.0032154 k( 270) = ( 0.5000000 0.0000000 0.4090909), wk = 0.0032154 k( 271) = ( 0.5000000 0.0000000 0.3863636), wk = 0.0032154 k( 272) = ( 0.5000000 0.0000000 0.3636364), wk = 0.0032154 k( 273) = ( 0.5000000 0.0000000 0.3409091), wk = 0.0032154 k( 274) = ( 0.5000000 0.0000000 0.3181818), wk = 0.0032154 k( 275) = ( 0.5000000 0.0000000 0.2954545), wk = 0.0032154 k( 276) = ( 0.5000000 0.0000000 0.2727273), wk = 0.0032154 k( 277) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0032154 k( 278) = ( 0.5000000 0.0000000 0.2272727), wk = 0.0032154 k( 279) = ( 0.5000000 0.0000000 0.2045455), wk = 0.0032154 k( 280) = ( 0.5000000 0.0000000 0.1818182), wk = 0.0032154 k( 281) = ( 0.5000000 0.0000000 0.1590909), wk = 0.0032154 k( 282) = ( 0.5000000 0.0000000 0.1363636), wk = 0.0032154 k( 283) = ( 0.5000000 0.0000000 0.1136364), wk = 0.0032154 k( 284) = ( 0.5000000 0.0000000 0.0909091), wk = 0.0032154 k( 285) = ( 0.5000000 0.0000000 0.0681818), wk = 0.0032154 k( 286) = ( 0.5000000 0.0000000 0.0454546), wk = 0.0032154 k( 287) = ( 0.5000000 0.0000000 0.0227273), wk = 0.0032154 k( 288) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0032154 k( 289) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0032154 k( 290) = ( 0.3333333 0.3333333 0.0227273), wk = 0.0032154 k( 291) = ( 0.3333333 0.3333333 0.0454546), wk = 0.0032154 k( 292) = ( 0.3333333 0.3333333 0.0681818), wk = 0.0032154 k( 293) = ( 0.3333333 0.3333333 0.0909091), wk = 0.0032154 k( 294) = ( 0.3333333 0.3333333 0.1136364), wk = 0.0032154 k( 295) = ( 0.3333333 0.3333333 0.1363636), wk = 0.0032154 k( 296) = ( 0.3333333 0.3333333 0.1590909), wk = 0.0032154 k( 297) = ( 0.3333333 0.3333333 0.1818182), wk = 0.0032154 k( 298) = ( 0.3333333 0.3333333 0.2045454), wk = 0.0032154 k( 299) = ( 0.3333333 0.3333333 0.2272727), wk = 0.0032154 k( 300) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0032154 k( 301) = ( 0.3333333 0.3333333 0.2727273), wk = 0.0032154 k( 302) = ( 0.3333333 0.3333333 0.2954545), wk = 0.0032154 k( 303) = ( 0.3333333 0.3333333 0.3181818), wk = 0.0032154 k( 304) = ( 0.3333333 0.3333333 0.3409091), wk = 0.0032154 k( 305) = ( 0.3333333 0.3333333 0.3636364), wk = 0.0032154 k( 306) = ( 0.3333333 0.3333333 0.3863636), wk = 0.0032154 k( 307) = ( 0.3333333 0.3333333 0.4090909), wk = 0.0032154 k( 308) = ( 0.3333333 0.3333333 0.4318182), wk = 0.0032154 k( 309) = ( 0.3333333 0.3333333 0.4545455), wk = 0.0032154 k( 310) = ( 0.3333333 0.3333333 0.4772727), wk = 0.0032154 k( 311) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0032154 Dense grid: 56011 G-vectors FFT dimensions: ( 45, 45, 75) Smooth grid: 26499 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 194, 32) NL pseudopotentials 0.19 Mb ( 97, 130) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1554) G-vector shells 0.01 Mb ( 748) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 194, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.13 Mb ( 130, 2, 32) The potential is recalculated from file : ./SrxAlGex2.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.5 secs Computing kpt #: 2 total cpu time spent up to now is 2.9 secs Computing kpt #: 3 total cpu time spent up to now is 3.3 secs Computing kpt #: 4 total cpu time spent up to now is 3.7 secs Computing kpt #: 5 total cpu time spent up to now is 4.1 secs Computing kpt #: 6 total cpu time spent up to now is 4.6 secs Computing kpt #: 7 total cpu time spent up to now is 5.0 secs Computing kpt #: 8 total cpu time spent up to now is 5.4 secs Computing kpt #: 9 total cpu time spent up to now is 5.7 secs Computing kpt #: 10 total cpu time spent up to now is 6.0 secs Computing kpt #: 11 total cpu time spent up to now is 6.3 secs Computing kpt #: 12 total cpu time spent up to now is 6.6 secs Computing kpt #: 13 total cpu time spent up to now is 6.9 secs Computing kpt #: 14 total cpu time spent up to now is 7.1 secs Computing kpt #: 15 total cpu time spent up to now is 7.4 secs Computing kpt #: 16 total cpu time spent up to now is 7.7 secs Computing kpt #: 17 total cpu time spent up to now is 7.9 secs Computing kpt #: 18 total cpu time spent up to now is 8.1 secs Computing kpt #: 19 total cpu time spent up to now is 8.4 secs Computing kpt #: 20 total cpu time spent up to now is 8.6 secs Computing kpt #: 21 total cpu time spent up to now is 8.8 secs Computing kpt #: 22 total cpu time spent up to now is 9.0 secs Computing kpt #: 23 total cpu time spent up to now is 9.2 secs Computing kpt #: 24 total cpu time spent up to now is 9.4 secs Computing kpt #: 25 total cpu time spent up to now is 9.7 secs Computing kpt #: 26 total cpu time spent up to now is 9.9 secs Computing kpt #: 27 total cpu time spent up to now is 10.1 secs Computing kpt #: 28 total cpu time spent up to now is 10.3 secs Computing kpt #: 29 total cpu time spent up to now is 10.5 secs Computing kpt #: 30 total cpu time spent up to now is 10.8 secs Computing kpt #: 31 total cpu time spent up to now is 11.1 secs Computing kpt #: 32 total cpu time spent up to now is 11.3 secs Computing kpt #: 33 total cpu time spent up to now is 11.5 secs Computing kpt #: 34 total cpu time spent up to now is 11.7 secs Computing kpt #: 35 total cpu time spent up to now is 11.9 secs Computing kpt #: 36 total cpu time spent up to now is 12.1 secs Computing kpt #: 37 total cpu time spent up to now is 12.3 secs Computing kpt #: 38 total cpu time spent up to now is 12.6 secs Computing kpt #: 39 total cpu time spent up to now is 12.8 secs Computing kpt #: 40 total cpu time spent up to now is 13.0 secs Computing kpt #: 41 total cpu time spent up to now is 13.2 secs Computing kpt #: 42 total cpu time spent up to now is 13.5 secs Computing kpt #: 43 total cpu time spent up to now is 13.7 secs Computing kpt #: 44 total cpu time spent up to now is 13.9 secs Computing kpt #: 45 total cpu time spent up to now is 14.1 secs Computing kpt #: 46 total cpu time spent up to now is 14.4 secs Computing kpt #: 47 total cpu time spent up to now is 14.6 secs Computing kpt #: 48 total cpu time spent up to now is 14.8 secs Computing kpt #: 49 total cpu time spent up to now is 15.1 secs Computing kpt #: 50 total cpu time spent up to now is 15.3 secs Computing kpt #: 51 total cpu time spent up to now is 15.6 secs Computing kpt #: 52 total cpu time spent up to now is 15.9 secs Computing kpt #: 53 total cpu time spent up to now is 16.2 secs Computing kpt #: 54 total cpu time spent up to now is 16.5 secs Computing kpt #: 55 total cpu time spent up to now is 16.7 secs Computing kpt #: 56 total cpu time spent up to now is 17.0 secs Computing kpt #: 57 total cpu time spent up to now is 17.2 secs Computing kpt #: 58 total cpu time spent up to now is 17.4 secs Computing kpt #: 59 total cpu time spent up to now is 17.6 secs Computing kpt #: 60 total cpu time spent up to now is 17.9 secs Computing kpt #: 61 total cpu time spent up to now is 18.1 secs Computing kpt #: 62 total cpu time spent up to now is 18.3 secs Computing kpt #: 63 total cpu time spent up to now is 18.6 secs Computing kpt #: 64 total cpu time spent up to now is 18.8 secs Computing kpt #: 65 total cpu time spent up to now is 19.0 secs Computing kpt #: 66 total cpu time spent up to now is 19.2 secs Computing kpt #: 67 total cpu time spent up to now is 19.4 secs Computing kpt #: 68 total cpu time spent up to now is 19.7 secs Computing kpt #: 69 total cpu time spent up to now is 19.9 secs Computing kpt #: 70 total cpu time spent up to now is 20.1 secs Computing kpt #: 71 total cpu time spent up to now is 20.4 secs Computing kpt #: 72 total cpu time spent up to now is 20.7 secs Computing kpt #: 73 total cpu time spent up to now is 20.9 secs Computing kpt #: 74 total cpu time spent up to now is 21.2 secs Computing kpt #: 75 total cpu time spent up to now is 21.4 secs Computing kpt #: 76 total cpu time spent up to now is 21.7 secs Computing kpt #: 77 total cpu time spent up to now is 21.9 secs Computing kpt #: 78 total cpu time spent up to now is 22.2 secs Computing kpt #: 79 total cpu time spent up to now is 22.5 secs Computing kpt #: 80 total cpu time spent up to now is 22.7 secs Computing kpt #: 81 total cpu time spent up to now is 23.0 secs Computing kpt #: 82 total cpu time spent up to now is 23.2 secs Computing kpt #: 83 total cpu time spent up to now is 23.4 secs Computing kpt #: 84 total cpu time spent up to now is 23.7 secs Computing kpt #: 85 total cpu time spent up to now is 23.9 secs Computing kpt #: 86 total cpu time spent up to now is 24.1 secs Computing kpt #: 87 total cpu time spent up to now is 24.3 secs Computing kpt #: 88 total cpu time spent up to now is 24.6 secs Computing kpt #: 89 total cpu time spent up to now is 24.8 secs Computing kpt #: 90 total cpu time spent up to now is 25.1 secs Computing kpt #: 91 total cpu time spent up to now is 25.4 secs Computing kpt #: 92 total cpu time spent up to now is 25.7 secs Computing kpt #: 93 total cpu time spent up to now is 26.0 secs Computing kpt #: 94 total cpu time spent up to now is 26.3 secs Computing kpt #: 95 total cpu time spent up to now is 26.7 secs Computing kpt #: 96 total cpu time spent up to now is 27.0 secs Computing kpt #: 97 total cpu time spent up to now is 27.3 secs Computing kpt #: 98 total cpu time spent up to now is 27.6 secs Computing kpt #: 99 total cpu time spent up to now is 28.0 secs Computing kpt #: 100 total cpu time spent up to now is 28.3 secs Computing kpt #: 101 total cpu time spent up to now is 28.6 secs Computing kpt #: 102 total cpu time spent up to now is 29.0 secs Computing kpt #: 103 total cpu time spent up to now is 29.3 secs Computing kpt #: 104 total cpu time spent up to now is 29.6 secs Computing kpt #: 105 total cpu time spent up to now is 29.9 secs Computing kpt #: 106 total cpu time spent up to now is 30.2 secs Computing kpt #: 107 total cpu time spent up to now is 30.6 secs Computing kpt #: 108 total cpu time spent up to now is 31.0 secs Computing kpt #: 109 total cpu time spent up to now is 31.4 secs Computing kpt #: 110 total cpu time spent up to now is 31.8 secs Computing kpt #: 111 total cpu time spent up to now is 32.3 secs Computing kpt #: 112 total cpu time spent up to now is 32.7 secs Computing kpt #: 113 total cpu time spent up to now is 33.1 secs Computing kpt #: 114 total cpu time spent up to now is 33.5 secs Computing kpt #: 115 total cpu time spent up to now is 34.0 secs Computing kpt #: 116 total cpu time spent up to now is 34.5 secs Computing kpt #: 117 total cpu time spent up to now is 34.9 secs Computing kpt #: 118 total cpu time spent up to now is 35.4 secs Computing kpt #: 119 total cpu time spent up to now is 35.8 secs Computing kpt #: 120 total cpu time spent up to now is 36.2 secs Computing kpt #: 121 total cpu time spent up to now is 36.5 secs Computing kpt #: 122 total cpu time spent up to now is 36.8 secs Computing kpt #: 123 total cpu time spent up to now is 37.2 secs Computing kpt #: 124 total cpu time spent up to now is 37.6 secs Computing kpt #: 125 total cpu time spent up to now is 38.0 secs Computing kpt #: 126 total cpu time spent up to now is 38.4 secs Computing kpt #: 127 total cpu time spent up to now is 38.7 secs Computing kpt #: 128 total cpu time spent up to now is 39.2 secs Computing kpt #: 129 total cpu time spent up to now is 39.5 secs Computing kpt #: 130 total cpu time spent up to now is 40.0 secs Computing kpt #: 131 total cpu time spent up to now is 40.4 secs Computing kpt #: 132 total cpu time spent up to now is 40.7 secs Computing kpt #: 133 total cpu time spent up to now is 41.0 secs Computing kpt #: 134 total cpu time spent up to now is 41.2 secs Computing kpt #: 135 total cpu time spent up to now is 41.4 secs Computing kpt #: 136 total cpu time spent up to now is 41.7 secs Computing kpt #: 137 total cpu time spent up to now is 41.9 secs Computing kpt #: 138 total cpu time spent up to now is 42.1 secs Computing kpt #: 139 total cpu time spent up to now is 42.3 secs Computing kpt #: 140 total cpu time spent up to now is 42.5 secs Computing kpt #: 141 total cpu time spent up to now is 42.7 secs Computing kpt #: 142 total cpu time spent up to now is 42.9 secs Computing kpt #: 143 total cpu time spent up to now is 43.1 secs Computing kpt #: 144 total cpu time spent up to now is 43.4 secs Computing kpt #: 145 total cpu time spent up to now is 43.6 secs Computing kpt #: 146 total cpu time spent up to now is 43.8 secs Computing kpt #: 147 total cpu time spent up to now is 44.0 secs Computing kpt #: 148 total cpu time spent up to now is 44.2 secs Computing kpt #: 149 total cpu time spent up to now is 44.4 secs Computing kpt #: 150 total cpu time spent up to now is 44.6 secs Computing kpt #: 151 total cpu time spent up to now is 44.8 secs Computing kpt #: 152 total cpu time spent up to now is 45.0 secs Computing kpt #: 153 total cpu time spent up to now is 45.3 secs Computing kpt #: 154 total cpu time spent up to now is 45.6 secs Computing kpt #: 155 total cpu time spent up to now is 46.0 secs Computing kpt #: 156 total cpu time spent up to now is 46.3 secs Computing kpt #: 157 total cpu time spent up to now is 46.6 secs Computing kpt #: 158 total cpu time spent up to now is 47.0 secs Computing kpt #: 159 total cpu time spent up to now is 47.4 secs Computing kpt #: 160 total cpu time spent up to now is 47.8 secs Computing kpt #: 161 total cpu time spent up to now is 48.2 secs Computing kpt #: 162 total cpu time spent up to now is 48.7 secs Computing kpt #: 163 total cpu time spent up to now is 49.0 secs Computing kpt #: 164 total cpu time spent up to now is 49.3 secs Computing kpt #: 165 total cpu time spent up to now is 49.6 secs Computing kpt #: 166 total cpu time spent up to now is 49.9 secs Computing kpt #: 167 total cpu time spent up to now is 50.1 secs Computing kpt #: 168 total cpu time spent up to now is 50.3 secs Computing kpt #: 169 total cpu time spent up to now is 50.5 secs Computing kpt #: 170 total cpu time spent up to now is 50.7 secs Computing kpt #: 171 total cpu time spent up to now is 50.9 secs Computing kpt #: 172 total cpu time spent up to now is 51.2 secs Computing kpt #: 173 total cpu time spent up to now is 51.4 secs Computing kpt #: 174 total cpu time spent up to now is 51.6 secs Computing kpt #: 175 total cpu time spent up to now is 51.8 secs Computing kpt #: 176 total cpu time spent up to now is 52.0 secs Computing kpt #: 177 total cpu time spent up to now is 52.2 secs Computing kpt #: 178 total cpu time spent up to now is 52.4 secs Computing kpt #: 179 total cpu time spent up to now is 52.6 secs Computing kpt #: 180 total cpu time spent up to now is 52.8 secs Computing kpt #: 181 total cpu time spent up to now is 53.0 secs Computing kpt #: 182 total cpu time spent up to now is 53.2 secs Computing kpt #: 183 total cpu time spent up to now is 53.4 secs Computing kpt #: 184 total cpu time spent up to now is 53.6 secs Computing kpt #: 185 total cpu time spent up to now is 53.8 secs Computing kpt #: 186 total cpu time spent up to now is 54.0 secs Computing kpt #: 187 total cpu time spent up to now is 54.2 secs Computing kpt #: 188 total cpu time spent up to now is 54.3 secs Computing kpt #: 189 total cpu time spent up to now is 54.5 secs Computing kpt #: 190 total cpu time spent up to now is 54.7 secs Computing kpt #: 191 total cpu time spent up to now is 54.9 secs Computing kpt #: 192 total cpu time spent up to now is 55.1 secs Computing kpt #: 193 total cpu time spent up to now is 55.3 secs Computing kpt #: 194 total cpu time spent up to now is 55.5 secs Computing kpt #: 195 total cpu time spent up to now is 55.7 secs Computing kpt #: 196 total cpu time spent up to now is 55.9 secs Computing kpt #: 197 total cpu time spent up to now is 56.1 secs Computing kpt #: 198 total cpu time spent up to now is 56.3 secs Computing kpt #: 199 total cpu time spent up to now is 56.6 secs Computing kpt #: 200 total cpu time spent up to now is 56.8 secs Computing kpt #: 201 total cpu time spent up to now is 57.0 secs Computing kpt #: 202 total cpu time spent up to now is 57.2 secs Computing kpt #: 203 total cpu time spent up to now is 57.5 secs Computing kpt #: 204 total cpu time spent up to now is 57.8 secs Computing kpt #: 205 total cpu time spent up to now is 58.1 secs Computing kpt #: 206 total cpu time spent up to now is 58.4 secs Computing kpt #: 207 total cpu time spent up to now is 58.7 secs Computing kpt #: 208 total cpu time spent up to now is 59.0 secs Computing kpt #: 209 total cpu time spent up to now is 59.2 secs Computing kpt #: 210 total cpu time spent up to now is 59.4 secs Computing kpt #: 211 total cpu time spent up to now is 59.7 secs Computing kpt #: 212 total cpu time spent up to now is 60.0 secs Computing kpt #: 213 total cpu time spent up to now is 60.3 secs Computing kpt #: 214 total cpu time spent up to now is 60.6 secs Computing kpt #: 215 total cpu time spent up to now is 60.9 secs Computing kpt #: 216 total cpu time spent up to now is 61.2 secs Computing kpt #: 217 total cpu time spent up to now is 61.5 secs Computing kpt #: 218 total cpu time spent up to now is 61.8 secs Computing kpt #: 219 total cpu time spent up to now is 62.0 secs Computing kpt #: 220 total cpu time spent up to now is 62.3 secs Computing kpt #: 221 total cpu time spent up to now is 62.6 secs Computing kpt #: 222 total cpu time spent up to now is 62.8 secs Computing kpt #: 223 total cpu time spent up to now is 63.1 secs Computing kpt #: 224 total cpu time spent up to now is 63.3 secs Computing kpt #: 225 total cpu time spent up to now is 63.5 secs Computing kpt #: 226 total cpu time spent up to now is 63.7 secs Computing kpt #: 227 total cpu time spent up to now is 64.0 secs Computing kpt #: 228 total cpu time spent up to now is 64.2 secs Computing kpt #: 229 total cpu time spent up to now is 64.4 secs Computing kpt #: 230 total cpu time spent up to now is 64.7 secs Computing kpt #: 231 total cpu time spent up to now is 64.9 secs Computing kpt #: 232 total cpu time spent up to now is 65.1 secs Computing kpt #: 233 total cpu time spent up to now is 65.4 secs Computing kpt #: 234 total cpu time spent up to now is 65.6 secs Computing kpt #: 235 total cpu time spent up to now is 65.8 secs Computing kpt #: 236 total cpu time spent up to now is 66.1 secs Computing kpt #: 237 total cpu time spent up to now is 66.3 secs Computing kpt #: 238 total cpu time spent up to now is 66.6 secs Computing kpt #: 239 total cpu time spent up to now is 66.9 secs Computing kpt #: 240 total cpu time spent up to now is 67.2 secs Computing kpt #: 241 total cpu time spent up to now is 67.5 secs Computing kpt #: 242 total cpu time spent up to now is 67.8 secs Computing kpt #: 243 total cpu time spent up to now is 68.2 secs Computing kpt #: 244 total cpu time spent up to now is 68.4 secs Computing kpt #: 245 total cpu time spent up to now is 68.7 secs Computing kpt #: 246 total cpu time spent up to now is 68.9 secs Computing kpt #: 247 total cpu time spent up to now is 69.2 secs Computing kpt #: 248 total cpu time spent up to now is 69.4 secs Computing kpt #: 249 total cpu time spent up to now is 69.7 secs Computing kpt #: 250 total cpu time spent up to now is 70.0 secs Computing kpt #: 251 total cpu time spent up to now is 70.4 secs Computing kpt #: 252 total cpu time spent up to now is 70.7 secs Computing kpt #: 253 total cpu time spent up to now is 71.0 secs Computing kpt #: 254 total cpu time spent up to now is 71.3 secs Computing kpt #: 255 total cpu time spent up to now is 71.7 secs Computing kpt #: 256 total cpu time spent up to now is 72.0 secs Computing kpt #: 257 total cpu time spent up to now is 72.2 secs Computing kpt #: 258 total cpu time spent up to now is 72.5 secs Computing kpt #: 259 total cpu time spent up to now is 72.7 secs Computing kpt #: 260 total cpu time spent up to now is 72.9 secs Computing kpt #: 261 total cpu time spent up to now is 73.1 secs Computing kpt #: 262 total cpu time spent up to now is 73.3 secs Computing kpt #: 263 total cpu time spent up to now is 73.5 secs Computing kpt #: 264 total cpu time spent up to now is 73.7 secs Computing kpt #: 265 total cpu time spent up to now is 73.9 secs Computing kpt #: 266 total cpu time spent up to now is 74.1 secs Computing kpt #: 267 total cpu time spent up to now is 74.3 secs Computing kpt #: 268 total cpu time spent up to now is 74.5 secs Computing kpt #: 269 total cpu time spent up to now is 74.7 secs Computing kpt #: 270 total cpu time spent up to now is 74.9 secs Computing kpt #: 271 total cpu time spent up to now is 75.1 secs Computing kpt #: 272 total cpu time spent up to now is 75.3 secs Computing kpt #: 273 total cpu time spent up to now is 75.5 secs Computing kpt #: 274 total cpu time spent up to now is 75.7 secs Computing kpt #: 275 total cpu time spent up to now is 75.9 secs Computing kpt #: 276 total cpu time spent up to now is 76.1 secs Computing kpt #: 277 total cpu time spent up to now is 76.3 secs Computing kpt #: 278 total cpu time spent up to now is 76.5 secs Computing kpt #: 279 total cpu time spent up to now is 76.7 secs Computing kpt #: 280 total cpu time spent up to now is 77.0 secs Computing kpt #: 281 total cpu time spent up to now is 77.2 secs Computing kpt #: 282 total cpu time spent up to now is 77.4 secs Computing kpt #: 283 total cpu time spent up to now is 77.6 secs Computing kpt #: 284 total cpu time spent up to now is 77.8 secs Computing kpt #: 285 total cpu time spent up to now is 78.0 secs Computing kpt #: 286 total cpu time spent up to now is 78.3 secs Computing kpt #: 287 total cpu time spent up to now is 78.5 secs Computing kpt #: 288 total cpu time spent up to now is 78.7 secs Computing kpt #: 289 total cpu time spent up to now is 79.0 secs Computing kpt #: 290 total cpu time spent up to now is 79.3 secs Computing kpt #: 291 total cpu time spent up to now is 79.6 secs Computing kpt #: 292 total cpu time spent up to now is 79.8 secs Computing kpt #: 293 total cpu time spent up to now is 80.2 secs Computing kpt #: 294 total cpu time spent up to now is 80.5 secs Computing kpt #: 295 total cpu time spent up to now is 80.9 secs Computing kpt #: 296 total cpu time spent up to now is 81.3 secs Computing kpt #: 297 total cpu time spent up to now is 81.7 secs Computing kpt #: 298 total cpu time spent up to now is 82.1 secs Computing kpt #: 299 total cpu time spent up to now is 82.4 secs Computing kpt #: 300 total cpu time spent up to now is 82.7 secs Computing kpt #: 301 total cpu time spent up to now is 83.0 secs Computing kpt #: 302 total cpu time spent up to now is 83.3 secs Computing kpt #: 303 total cpu time spent up to now is 83.6 secs Computing kpt #: 304 total cpu time spent up to now is 83.9 secs Computing kpt #: 305 total cpu time spent up to now is 84.3 secs Computing kpt #: 306 total cpu time spent up to now is 84.6 secs Computing kpt #: 307 total cpu time spent up to now is 84.9 secs Computing kpt #: 308 total cpu time spent up to now is 85.2 secs Computing kpt #: 309 total cpu time spent up to now is 85.5 secs Computing kpt #: 310 total cpu time spent up to now is 85.8 secs Computing kpt #: 311 total cpu time spent up to now is 86.1 secs ethr = 4.17E-08, avg # of iterations = 24.3 total cpu time spent up to now is 86.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3305 PWs) bands (ev): -28.3618 -28.3618 -11.1923 -11.1923 -10.1112 -10.1112 -9.9881 -9.9881 -3.7487 -3.7487 -1.9511 -1.9511 1.8997 1.8997 5.6614 5.6614 5.7592 5.7592 6.9483 6.9483 7.1400 7.1400 7.2823 7.2823 7.3707 7.3707 8.1294 8.1294 8.9338 8.9338 9.3574 9.3574 k = 0.0116 0.0067-0.0000 ( 3305 PWs) bands (ev): -28.3617 -28.3617 -11.1924 -11.1924 -10.1112 -10.1112 -9.9883 -9.9883 -3.7473 -3.7473 -1.9504 -1.9504 1.9012 1.9012 5.6493 5.6493 5.7480 5.7480 6.9537 6.9537 7.1356 7.1356 7.2688 7.2688 7.3745 7.3745 8.1307 8.1307 8.9520 8.9520 9.3645 9.3645 k = 0.0233 0.0134-0.0000 ( 3301 PWs) bands (ev): -28.3617 -28.3617 -11.1926 -11.1926 -10.1113 -10.1113 -9.9889 -9.9889 -3.7432 -3.7432 -1.9482 -1.9482 1.9059 1.9059 5.6057 5.6057 5.7256 5.7256 6.9589 6.9589 7.1201 7.1201 7.2359 7.2359 7.3911 7.3911 8.1345 8.1345 9.0016 9.0016 9.3855 9.3855 k = 0.0349 0.0201-0.0000 ( 3293 PWs) bands (ev): -28.3616 -28.3616 -11.1930 -11.1930 -10.1114 -10.1114 -9.9899 -9.9899 -3.7364 -3.7364 -1.9444 -1.9444 1.9138 1.9138 5.5253 5.5253 5.7055 5.7055 6.9347 6.9347 7.0924 7.0924 7.2031 7.2031 7.4315 7.4315 8.1404 8.1404 9.0696 9.0696 9.4172 9.4172 k = 0.0465 0.0269-0.0000 ( 3310 PWs) bands (ev): -28.3615 -28.3615 -11.1934 -11.1934 -10.1116 -10.1116 -9.9914 -9.9914 -3.7269 -3.7269 -1.9392 -1.9392 1.9247 1.9247 5.4171 5.4171 5.6875 5.6875 6.8587 6.8587 7.0628 7.0628 7.1771 7.1771 7.5013 7.5013 8.1484 8.1484 9.1401 9.1401 9.4553 9.4553 k = 0.0581 0.0336-0.0000 ( 3312 PWs) bands (ev): -28.3613 -28.3613 -11.1940 -11.1940 -10.1118 -10.1118 -9.9932 -9.9932 -3.7147 -3.7147 -1.9326 -1.9326 1.9387 1.9387 5.2915 5.2915 5.6687 5.6687 6.7430 6.7430 7.0331 7.0331 7.1499 7.1499 7.5952 7.5952 8.1584 8.1584 9.2022 9.2022 9.4983 9.4984 k = 0.0698 0.0403-0.0000 ( 3310 PWs) bands (ev): -28.3611 -28.3611 -11.1948 -11.1948 -10.1121 -10.1121 -9.9954 -9.9954 -3.6998 -3.6998 -1.9245 -1.9245 1.9557 1.9557 5.1546 5.1546 5.6478 5.6478 6.6061 6.6061 6.9990 6.9990 7.1178 7.1178 7.7025 7.7025 8.1709 8.1709 9.2540 9.2540 9.5435 9.5435 k = 0.0814 0.0470-0.0000 ( 3322 PWs) bands (ev): -28.3609 -28.3609 -11.1957 -11.1957 -10.1124 -10.1124 -9.9980 -9.9980 -3.6823 -3.6823 -1.9149 -1.9149 1.9756 1.9756 5.0106 5.0106 5.6244 5.6244 6.4576 6.4576 6.9596 6.9596 7.0808 7.0808 7.8123 7.8123 8.1876 8.1876 9.2987 9.2987 9.5262 9.5262 k = 0.0930 0.0537-0.0000 ( 3314 PWs) bands (ev): -28.3607 -28.3607 -11.1967 -11.1967 -10.1128 -10.1128 -10.0009 -10.0009 -3.6621 -3.6621 -1.9040 -1.9040 1.9985 1.9985 4.8619 4.8619 5.5987 5.5987 6.3027 6.3027 6.9154 6.9154 7.0396 7.0396 7.9132 7.9132 8.2129 8.2129 9.3391 9.3391 9.4747 9.4747 k = 0.1047 0.0604-0.0000 ( 3306 PWs) bands (ev): -28.3604 -28.3604 -11.1978 -11.1978 -10.1133 -10.1133 -10.0040 -10.0040 -3.6393 -3.6393 -1.8917 -1.8917 2.0242 2.0242 4.7102 4.7102 5.5706 5.5706 6.1445 6.1445 6.8671 6.8671 6.9948 6.9948 7.9905 7.9905 8.2550 8.2550 9.3763 9.3763 9.4314 9.4314 k = 0.1163 0.0671-0.0000 ( 3308 PWs) bands (ev): -28.3601 -28.3601 -11.1991 -11.1991 -10.1139 -10.1139 -10.0075 -10.0075 -3.6139 -3.6139 -1.8781 -1.8781 2.0526 2.0526 4.5567 4.5567 5.5405 5.5405 5.9848 5.9848 6.8156 6.8156 6.9470 6.9470 8.0334 8.0334 8.3195 8.3195 9.3917 9.3917 9.4185 9.4185 k = 0.1279 0.0738-0.0000 ( 3304 PWs) bands (ev): -28.3598 -28.3598 -11.2004 -11.2004 -10.1146 -10.1146 -10.0111 -10.0111 -3.5860 -3.5860 -1.8632 -1.8632 2.0836 2.0836 4.4024 4.4024 5.5084 5.5084 5.8250 5.8250 6.7617 6.7617 6.8965 6.8965 8.0460 8.0460 8.3980 8.3980 9.3709 9.3709 9.4513 9.4513 k = 0.1395 0.0806-0.0000 ( 3300 PWs) bands (ev): -28.3594 -28.3594 -11.2019 -11.2019 -10.1153 -10.1153 -10.0149 -10.0149 -3.5555 -3.5555 -1.8470 -1.8470 2.1172 2.1172 4.2479 4.2479 5.4743 5.4743 5.6665 5.6665 6.7060 6.7060 6.8436 6.8436 8.0379 8.0379 8.4783 8.4783 9.3560 9.3560 9.4861 9.4861 k = 0.1512 0.0873-0.0000 ( 3312 PWs) bands (ev): -28.3590 -28.3590 -11.2035 -11.2035 -10.1162 -10.1162 -10.0189 -10.0189 -3.5226 -3.5226 -1.8297 -1.8297 2.1530 2.1530 4.0936 4.0936 5.4362 5.4362 5.5121 5.5121 6.6491 6.6491 6.7883 6.7883 8.0152 8.0152 8.5539 8.5539 9.3447 9.3447 9.5219 9.5219 k = 0.1628 0.0940-0.0000 ( 3308 PWs) bands (ev): -28.3586 -28.3586 -11.2052 -11.2052 -10.1173 -10.1173 -10.0229 -10.0229 -3.4872 -3.4872 -1.8112 -1.8112 2.1911 2.1911 3.9401 3.9401 5.3445 5.3445 5.4126 5.4126 6.5916 6.5916 6.7311 6.7311 7.9815 7.9815 8.6234 8.6234 9.3329 9.3329 9.5588 9.5588 k = 0.1744 0.1007-0.0000 ( 3308 PWs) bands (ev): -28.3582 -28.3582 -11.2070 -11.2070 -10.1184 -10.1184 -10.0269 -10.0269 -3.4494 -3.4494 -1.7917 -1.7917 2.2311 2.2311 3.7877 3.7877 5.1955 5.1955 5.3722 5.3722 6.5338 6.5338 6.6719 6.6719 7.9392 7.9392 8.6881 8.6881 9.3178 9.3178 9.5960 9.5960 k = 0.1860 0.1074-0.0000 ( 3304 PWs) bands (ev): -28.3578 -28.3578 -11.2089 -11.2089 -10.1198 -10.1198 -10.0310 -10.0310 -3.4093 -3.4093 -1.7713 -1.7713 2.2728 2.2728 3.6366 3.6366 5.0464 5.0464 5.3346 5.3346 6.4761 6.4761 6.6111 6.6111 7.8904 7.8904 8.7497 8.7497 9.2991 9.2991 9.6320 9.6320 k = 0.1977 0.1141-0.0000 ( 3304 PWs) bands (ev): -28.3573 -28.3573 -11.2109 -11.2109 -10.1213 -10.1213 -10.0349 -10.0349 -3.3669 -3.3669 -1.7499 -1.7499 2.3158 2.3158 3.4873 3.4873 4.9004 4.9004 5.2971 5.2971 6.4187 6.4187 6.5488 6.5488 7.8370 7.8370 8.8097 8.8097 9.2776 9.2776 9.6653 9.6653 k = 0.2093 0.1208-0.0000 ( 3306 PWs) bands (ev): -28.3569 -28.3569 -11.2130 -11.2130 -10.1231 -10.1231 -10.0387 -10.0387 -3.3223 -3.3223 -1.7279 -1.7279 2.3599 2.3599 3.3399 3.3399 4.7584 4.7584 5.2598 5.2598 6.3617 6.3617 6.4855 6.4855 7.7805 7.7805 8.8690 8.8690 9.2550 9.2550 9.6949 9.6949 k = 0.2209 0.1276-0.0000 ( 3310 PWs) bands (ev): -28.3564 -28.3564 -11.2151 -11.2151 -10.1251 -10.1251 -10.0424 -10.0424 -3.2756 -3.2756 -1.7052 -1.7052 2.4046 2.4046 3.1948 3.1948 4.6210 4.6210 5.2228 5.2228 6.3052 6.3052 6.4213 6.4213 7.7224 7.7224 8.9274 8.9274 9.2334 9.2334 9.7200 9.7200 k = 0.2326 0.1343-0.0000 ( 3314 PWs) bands (ev): -28.3560 -28.3560 -11.2173 -11.2173 -10.1273 -10.1273 -10.0459 -10.0459 -3.2267 -3.2267 -1.6820 -1.6820 2.4491 2.4491 3.0523 3.0523 4.4890 4.4890 5.1861 5.1861 6.2489 6.2489 6.3569 6.3569 7.6635 7.6635 8.9828 8.9828 9.2164 9.2164 9.7402 9.7402 k = 0.2442 0.1410-0.0000 ( 3312 PWs) bands (ev): -28.3555 -28.3555 -11.2195 -11.2195 -10.1297 -10.1297 -10.0491 -10.0491 -3.1759 -3.1759 -1.6585 -1.6585 2.4926 2.4926 2.9129 2.9129 4.3630 4.3630 5.1500 5.1500 6.1925 6.1925 6.2929 6.2929 7.6048 7.6048 9.0292 9.0292 9.2110 9.2110 9.7550 9.7550 k = 0.2558 0.1477-0.0000 ( 3312 PWs) bands (ev): -28.3550 -28.3550 -11.2217 -11.2217 -10.1323 -10.1323 -10.0520 -10.0520 -3.1232 -3.1232 -1.6349 -1.6349 2.5333 2.5333 2.7776 2.7776 4.2443 4.2443 5.1146 5.1146 6.1353 6.1353 6.2303 6.2303 7.5468 7.5468 9.0554 9.0554 9.2288 9.2288 9.7642 9.7642 k = 0.2674 0.1544-0.0000 ( 3316 PWs) bands (ev): -28.3545 -28.3545 -11.2240 -11.2240 -10.1352 -10.1352 -10.0547 -10.0547 -3.0686 -3.0686 -1.6113 -1.6113 2.5633 2.5633 2.6534 2.6534 4.1339 4.1339 5.0800 5.0800 6.0764 6.0764 6.1704 6.1704 7.4901 7.4901 9.0582 9.0582 9.2734 9.2734 9.7676 9.7676 k = 0.2791 0.1611-0.0000 ( 3308 PWs) bands (ev): -28.3540 -28.3540 -11.2263 -11.2263 -10.1382 -10.1382 -10.0571 -10.0571 -3.0124 -3.0124 -1.5880 -1.5880 2.4990 2.4990 2.6228 2.6228 4.0335 4.0335 5.0465 5.0465 6.0147 6.0147 6.1142 6.1142 7.4349 7.4349 9.0479 9.0479 9.3346 9.3346 9.7653 9.7653 k = 0.2907 0.1678-0.0000 ( 3308 PWs) bands (ev): -28.3536 -28.3536 -11.2286 -11.2286 -10.1414 -10.1414 -10.0592 -10.0592 -2.9546 -2.9546 -1.5653 -1.5653 2.3778 2.3778 2.6467 2.6467 3.9450 3.9450 5.0140 5.0140 5.9500 5.9500 6.0624 6.0624 7.3816 7.3816 9.0329 9.0329 9.4037 9.4037 9.7575 9.7575 k = 0.3023 0.1745-0.0000 ( 3306 PWs) bands (ev): -28.3531 -28.3531 -11.2308 -11.2308 -10.1447 -10.1447 -10.0610 -10.0610 -2.8954 -2.8954 -1.5434 -1.5434 2.2567 2.2567 2.6662 2.6662 3.8706 3.8706 4.9827 4.9827 5.8826 5.8826 6.0147 6.0147 7.3303 7.3303 9.0168 9.0168 9.4769 9.4769 9.7447 9.7447 k = 0.3140 0.1813-0.0000 ( 3312 PWs) bands (ev): -28.3527 -28.3527 -11.2330 -11.2330 -10.1481 -10.1481 -10.0626 -10.0626 -2.8350 -2.8350 -1.5226 -1.5226 2.1394 2.1394 2.6759 2.6759 3.8127 3.8127 4.9528 4.9528 5.8132 5.8132 5.9708 5.9708 7.2812 7.2812 9.0009 9.0009 9.5516 9.5516 9.7282 9.7282 k = 0.3256 0.1880-0.0000 ( 3318 PWs) bands (ev): -28.3522 -28.3522 -11.2352 -11.2352 -10.1515 -10.1515 -10.0639 -10.0639 -2.7734 -2.7734 -1.5033 -1.5033 2.0267 2.0267 2.6736 2.6736 3.7730 3.7730 4.9243 4.9243 5.7423 5.7423 5.9303 5.9303 7.2344 7.2344 8.9860 8.9860 9.6223 9.6223 9.7131 9.7131 k = 0.3372 0.1947-0.0000 ( 3320 PWs) bands (ev): -28.3518 -28.3518 -11.2374 -11.2374 -10.1550 -10.1550 -10.0651 -10.0651 -2.7110 -2.7110 -1.4857 -1.4857 1.9191 1.9191 2.6583 2.6583 3.7523 3.7523 4.8972 4.8972 5.6704 5.6704 5.8927 5.8927 7.1901 7.1901 8.9724 8.9724 9.6546 9.6546 9.7337 9.7337 k = 0.3488 0.2014-0.0000 ( 3320 PWs) bands (ev): -28.3514 -28.3514 -11.2394 -11.2394 -10.1583 -10.1583 -10.0660 -10.0660 -2.6480 -2.6480 -1.4704 -1.4704 1.8170 1.8170 2.6309 2.6309 3.7500 3.7500 4.8718 4.8718 5.5977 5.5977 5.8579 5.8579 7.1483 7.1483 8.9601 8.9601 9.6364 9.6364 9.8023 9.8023 k = 0.3605 0.2081-0.0000 ( 3320 PWs) bands (ev): -28.3511 -28.3511 -11.2414 -11.2414 -10.1615 -10.1615 -10.0668 -10.0668 -2.5846 -2.5846 -1.4575 -1.4575 1.7210 1.7210 2.5932 2.5932 3.7641 3.7641 4.8480 4.8480 5.5246 5.5246 5.8258 5.8258 7.1092 7.1092 8.9491 8.9491 9.6083 9.6083 9.8783 9.8783 k = 0.3721 0.2148-0.0000 ( 3318 PWs) bands (ev): -28.3507 -28.3507 -11.2432 -11.2432 -10.1647 -10.1647 -10.0675 -10.0675 -2.5212 -2.5212 -1.4475 -1.4475 1.6314 1.6314 2.5482 2.5482 3.7919 3.7919 4.8259 4.8259 5.4513 5.4513 5.7964 5.7964 7.0728 7.0728 8.9394 8.9394 9.5779 9.5779 9.9544 9.9544 k = 0.3837 0.2215-0.0000 ( 3316 PWs) bands (ev): -28.3504 -28.3504 -11.2450 -11.2450 -10.1676 -10.1676 -10.0680 -10.0680 -2.4581 -2.4581 -1.4406 -1.4406 1.5486 1.5486 2.4987 2.4987 3.8305 3.8305 4.8055 4.8055 5.3779 5.3779 5.7695 5.7695 7.0392 7.0392 8.9310 8.9310 9.5471 9.5471 10.0287 10.0287 k = 0.3953 0.2283-0.0000 ( 3310 PWs) bands (ev): -28.3501 -28.3501 -11.2466 -11.2466 -10.1704 -10.1704 -10.0685 -10.0685 -2.3958 -2.3958 -1.4371 -1.4371 1.4730 1.4730 2.4473 2.4473 3.8774 3.8774 4.7870 4.7870 5.3048 5.3048 5.7452 5.7452 7.0084 7.0084 8.9236 8.9236 9.5168 9.5168 10.0999 10.0999 k = 0.4070 0.2350-0.0000 ( 3312 PWs) bands (ev): -28.3498 -28.3498 -11.2481 -11.2481 -10.1729 -10.1729 -10.0688 -10.0688 -2.3350 -2.3350 -1.4372 -1.4372 1.4049 1.4049 2.3963 2.3963 3.9303 3.9303 4.7703 4.7703 5.2320 5.2320 5.7234 5.7234 6.9806 6.9806 8.9173 8.9173 9.4881 9.4881 10.1671 10.1671 k = 0.4186 0.2417-0.0000 ( 3324 PWs) bands (ev): -28.3495 -28.3495 -11.2494 -11.2494 -10.1752 -10.1752 -10.0691 -10.0691 -2.2762 -2.2762 -1.4407 -1.4407 1.3446 1.3446 2.3476 2.3476 3.9873 3.9873 4.7555 4.7555 5.1601 5.1601 5.7042 5.7042 6.9559 6.9559 8.9119 8.9119 9.4614 9.4614 10.2291 10.2291 k = 0.4302 0.2484-0.0000 ( 3332 PWs) bands (ev): -28.3493 -28.3493 -11.2506 -11.2506 -10.1772 -10.1772 -10.0693 -10.0693 -2.2203 -2.2203 -1.4474 -1.4474 1.2922 1.2922 2.3027 2.3027 4.0468 4.0468 4.7426 4.7426 5.0896 5.0896 5.6876 5.6876 6.9343 6.9343 8.9073 8.9073 9.4375 9.4375 10.2850 10.2850 k = 0.4419 0.2551-0.0000 ( 3332 PWs) bands (ev): -28.3491 -28.3491 -11.2516 -11.2516 -10.1789 -10.1789 -10.0695 -10.0695 -2.1685 -2.1685 -1.4568 -1.4568 1.2479 1.2479 2.2627 2.2627 4.1069 4.1069 4.7318 4.7318 5.0213 5.0213 5.6735 5.6735 6.9158 6.9158 8.9034 8.9034 9.4167 9.4167 10.3341 10.3341 k = 0.4535 0.2618-0.0000 ( 3316 PWs) bands (ev): -28.3490 -28.3490 -11.2525 -11.2525 -10.1804 -10.1804 -10.0696 -10.0696 -2.1220 -2.1220 -1.4680 -1.4680 1.2117 1.2117 2.2286 2.2286 4.1656 4.1656 4.7229 4.7229 4.9566 4.9566 5.6620 5.6620 6.9007 6.9007 8.9003 8.9003 9.3993 9.3993 10.3753 10.3753 k = 0.4651 0.2685-0.0000 ( 3316 PWs) bands (ev): -28.3489 -28.3489 -11.2531 -11.2531 -10.1815 -10.1815 -10.0697 -10.0697 -2.0825 -2.0825 -1.4796 -1.4796 1.1837 1.1837 2.2013 2.2013 4.2203 4.2203 4.7161 4.7161 4.8976 4.8976 5.6530 5.6530 6.8888 6.8888 8.8979 8.8979 9.3856 9.3856 10.4082 10.4082 k = 0.4767 0.2752-0.0000 ( 3316 PWs) bands (ev): -28.3488 -28.3488 -11.2536 -11.2536 -10.1823 -10.1823 -10.0698 -10.0698 -2.0521 -2.0521 -1.4899 -1.4899 1.1637 1.1637 2.1814 2.1814 4.2667 4.2667 4.7114 4.7114 4.8482 4.8482 5.6466 5.6466 6.8803 6.8803 8.8962 8.8962 9.3757 9.3757 10.4320 10.4320 k = 0.4884 0.2820-0.0000 ( 3318 PWs) bands (ev): -28.3487 -28.3487 -11.2539 -11.2539 -10.1828 -10.1828 -10.0698 -10.0698 -2.0328 -2.0328 -1.4972 -1.4972 1.1518 1.1518 2.1692 2.1692 4.2991 4.2991 4.7088 4.7088 4.8139 4.8139 5.6427 5.6427 6.8752 6.8752 8.8951 8.8951 9.3697 9.3697 10.4465 10.4465 k = 0.5000 0.2887-0.0000 ( 3318 PWs) bands (ev): -28.3487 -28.3487 -11.2540 -11.2540 -10.1829 -10.1829 -10.0698 -10.0698 -2.0261 -2.0261 -1.4998 -1.4998 1.1478 1.1478 2.1652 2.1652 4.3109 4.3109 4.7080 4.7080 4.8013 4.8013 5.6414 5.6414 6.8735 6.8735 8.8948 8.8948 9.3677 9.3677 10.4514 10.4514 k = 0.5000 0.2887-0.0000 ( 3318 PWs) bands (ev): -28.3487 -28.3487 -11.2540 -11.2540 -10.1829 -10.1829 -10.0698 -10.0698 -2.0261 -2.0261 -1.4998 -1.4998 1.1478 1.1478 2.1652 2.1652 4.3109 4.3109 4.7080 4.7080 4.8013 4.8013 5.6414 5.6414 6.8735 6.8735 8.8948 8.8948 9.3677 9.3677 10.4514 10.4514 k = 0.4933 0.3002-0.0000 ( 3320 PWs) bands (ev): -28.3487 -28.3487 -11.2540 -11.2540 -10.1829 -10.1829 -10.0700 -10.0700 -2.0252 -2.0252 -1.4993 -1.4993 1.1489 1.1489 2.1643 2.1643 4.3116 4.3116 4.6919 4.6919 4.8039 4.8039 5.6366 5.6366 6.8910 6.8910 8.8957 8.8957 9.3763 9.3763 10.4505 10.4505 k = 0.4867 0.3118-0.0000 ( 3314 PWs) bands (ev): -28.3487 -28.3487 -11.2540 -11.2540 -10.1827 -10.1827 -10.0705 -10.0705 -2.0223 -2.0223 -1.4980 -1.4980 1.1523 1.1523 2.1615 2.1615 4.3137 4.3137 4.6472 4.6472 4.8094 4.8094 5.6223 5.6223 6.9423 6.9423 8.8986 8.8986 9.4021 9.4021 10.4472 10.4472 k = 0.4800 0.3233-0.0000 ( 3322 PWs) bands (ev): -28.3486 -28.3486 -11.2541 -11.2541 -10.1823 -10.1823 -10.0713 -10.0713 -2.0176 -2.0176 -1.4958 -1.4958 1.1578 1.1578 2.1570 2.1570 4.3171 4.3171 4.5796 4.5796 4.8160 4.8160 5.5990 5.5990 7.0236 7.0236 8.9035 8.9035 9.4441 9.4441 10.4395 10.4395 k = 0.4733 0.3349-0.0000 ( 3318 PWs) bands (ev): -28.3486 -28.3486 -11.2541 -11.2541 -10.1818 -10.1818 -10.0724 -10.0724 -2.0110 -2.0110 -1.4928 -1.4928 1.1656 1.1656 2.1507 2.1507 4.3214 4.3214 4.4945 4.4945 4.8233 4.8233 5.5676 5.5676 7.1302 7.1302 8.9101 8.9101 9.5013 9.5013 10.4243 10.4243 k = 0.4667 0.3464-0.0000 ( 3316 PWs) bands (ev): -28.3486 -28.3486 -11.2542 -11.2542 -10.1812 -10.1812 -10.0738 -10.0738 -2.0025 -2.0025 -1.4890 -1.4890 1.1755 1.1755 2.1425 2.1425 4.3237 4.3237 4.3994 4.3994 4.8315 4.8315 5.5292 5.5292 7.2572 7.2572 8.9186 8.9186 9.5717 9.5717 10.3971 10.3971 k = 0.4600 0.3580-0.0000 ( 3324 PWs) bands (ev): -28.3485 -28.3485 -11.2544 -11.2544 -10.1804 -10.1804 -10.0755 -10.0755 -1.9922 -1.9922 -1.4845 -1.4845 1.1875 1.1875 2.1323 2.1323 4.2743 4.2743 4.3479 4.3479 4.8407 4.8407 5.4850 5.4850 7.4002 7.4002 8.9287 8.9287 9.6533 9.6533 10.3538 10.3538 k = 0.4533 0.3695-0.0000 ( 3328 PWs) bands (ev): -28.3484 -28.3484 -11.2545 -11.2545 -10.1796 -10.1796 -10.0775 -10.0775 -1.9801 -1.9801 -1.4796 -1.4796 1.2015 1.2015 2.1203 2.1203 4.1641 4.1641 4.3527 4.3527 4.8508 4.8508 5.4362 5.4362 7.5559 7.5559 8.9403 8.9403 9.7430 9.7430 10.2930 10.2930 k = 0.4467 0.3811-0.0000 ( 3336 PWs) bands (ev): -28.3484 -28.3484 -11.2547 -11.2547 -10.1786 -10.1786 -10.0797 -10.0797 -1.9663 -1.9663 -1.4741 -1.4741 1.2176 1.2176 2.1064 2.1064 4.0463 4.0463 4.3631 4.3631 4.8617 4.8617 5.3841 5.3841 7.7214 7.7214 8.9533 8.9533 9.8366 9.8366 10.2174 10.2174 k = 0.4400 0.3926-0.0000 ( 3344 PWs) bands (ev): -28.3483 -28.3483 -11.2548 -11.2548 -10.1775 -10.1775 -10.0821 -10.0821 -1.9507 -1.9507 -1.4685 -1.4685 1.2355 1.2355 2.0904 2.0904 3.9265 3.9265 4.3757 4.3757 4.8731 4.8731 5.3299 5.3299 7.8944 7.8944 8.9672 8.9672 9.9283 9.9283 10.1319 10.1319 k = 0.4333 0.4041-0.0000 ( 3338 PWs) bands (ev): -28.3482 -28.3482 -11.2550 -11.2550 -10.1763 -10.1763 -10.0847 -10.0847 -1.9335 -1.9335 -1.4627 -1.4627 1.2552 1.2552 2.0725 2.0725 3.8069 3.8069 4.3900 4.3900 4.8847 4.8847 5.2747 5.2747 8.0732 8.0732 8.9816 8.9816 10.0054 10.0054 10.0461 10.0461 k = 0.4267 0.4157-0.0000 ( 3338 PWs) bands (ev): -28.3481 -28.3481 -11.2552 -11.2552 -10.1750 -10.1750 -10.0875 -10.0875 -1.9147 -1.9147 -1.4570 -1.4570 1.2766 1.2766 2.0527 2.0527 3.6890 3.6890 4.4061 4.4061 4.8963 4.8963 5.2196 5.2196 8.2561 8.2561 8.9960 8.9960 9.9455 9.9455 10.0773 10.0773 k = 0.4200 0.4272-0.0000 ( 3332 PWs) bands (ev): -28.3480 -28.3480 -11.2555 -11.2555 -10.1736 -10.1736 -10.0903 -10.0903 -1.8943 -1.8943 -1.4516 -1.4516 1.2996 1.2996 2.0309 2.0309 3.5741 3.5741 4.4238 4.4238 4.9074 4.9074 5.1654 5.1654 8.4419 8.4419 9.0096 9.0096 9.8568 9.8568 10.1134 10.1134 k = 0.4133 0.4388-0.0000 ( 3332 PWs) bands (ev): -28.3479 -28.3479 -11.2557 -11.2557 -10.1722 -10.1722 -10.0933 -10.0933 -1.8725 -1.8725 -1.4469 -1.4469 1.3239 1.3239 2.0073 2.0073 3.4631 3.4631 4.4431 4.4431 4.9176 4.9176 5.1129 5.1129 8.6292 8.6292 9.0213 9.0213 9.7734 9.7734 10.1229 10.1229 k = 0.4067 0.4503-0.0000 ( 3332 PWs) bands (ev): -28.3478 -28.3478 -11.2560 -11.2560 -10.1707 -10.1707 -10.0963 -10.0963 -1.8493 -1.8493 -1.4429 -1.4429 1.3495 1.3495 1.9819 1.9819 3.3572 3.3572 4.4640 4.4640 4.9262 4.9262 5.0630 5.0630 8.8163 8.8163 9.0300 9.0300 9.6990 9.6990 10.1109 10.1109 k = 0.4000 0.4619-0.0000 ( 3326 PWs) bands (ev): -28.3477 -28.3477 -11.2562 -11.2562 -10.1692 -10.1692 -10.0993 -10.0993 -1.8249 -1.8249 -1.4401 -1.4401 1.3760 1.3760 1.9548 1.9548 3.2571 3.2571 4.4865 4.4865 4.9324 4.9324 5.0168 5.0168 8.9932 8.9932 9.0424 9.0424 9.6372 9.6372 10.0847 10.0847 k = 0.3933 0.4734-0.0000 ( 3322 PWs) bands (ev): -28.3476 -28.3476 -11.2565 -11.2565 -10.1677 -10.1677 -10.1022 -10.1022 -1.7994 -1.7994 -1.4387 -1.4387 1.4033 1.4033 1.9263 1.9263 3.1637 3.1637 4.5106 4.5106 4.9332 4.9332 4.9771 4.9771 9.0220 9.0220 9.1923 9.1923 9.5921 9.5921 10.0499 10.0499 k = 0.3867 0.4850-0.0000 ( 3322 PWs) bands (ev): -28.3475 -28.3475 -11.2567 -11.2567 -10.1662 -10.1662 -10.1051 -10.1051 -1.7728 -1.7728 -1.4391 -1.4391 1.4311 1.4311 1.8965 1.8965 3.0779 3.0779 4.5362 4.5362 4.9171 4.9171 4.9552 4.9552 9.0097 9.0097 9.3654 9.3654 9.5705 9.5705 10.0105 10.0105 k = 0.3800 0.4965-0.0000 ( 3324 PWs) bands (ev): -28.3474 -28.3474 -11.2570 -11.2570 -10.1648 -10.1648 -10.1078 -10.1078 -1.7454 -1.7454 -1.4416 -1.4416 1.4591 1.4591 1.8657 1.8657 3.0003 3.0003 4.5634 4.5634 4.8861 4.8861 4.9492 4.9492 8.9885 8.9885 9.4877 9.4877 9.6139 9.6139 9.9691 9.9691 k = 0.3733 0.5081-0.0000 ( 3318 PWs) bands (ev): -28.3473 -28.3473 -11.2572 -11.2572 -10.1635 -10.1635 -10.1103 -10.1103 -1.7173 -1.7173 -1.4465 -1.4465 1.4872 1.4872 1.8342 1.8342 2.9318 2.9318 4.5920 4.5920 4.8552 4.8552 4.9437 4.9437 8.9619 8.9619 9.5173 9.5173 9.7584 9.7584 9.9289 9.9289 k = 0.3667 0.5196-0.0000 ( 3314 PWs) bands (ev): -28.3473 -28.3473 -11.2575 -11.2575 -10.1623 -10.1623 -10.1125 -10.1125 -1.6886 -1.6886 -1.4542 -1.4542 1.5149 1.5149 1.8024 1.8024 2.8729 2.8729 4.6218 4.6218 4.8279 4.8279 4.9352 4.9352 8.9332 8.9332 9.5346 9.5346 9.8671 9.8671 9.9435 9.9435 k = 0.3600 0.5312-0.0000 ( 3314 PWs) bands (ev): -28.3472 -28.3472 -11.2576 -11.2576 -10.1612 -10.1612 -10.1144 -10.1144 -1.6596 -1.6596 -1.4650 -1.4650 1.5422 1.5422 1.7706 1.7706 2.8244 2.8244 4.6524 4.6524 4.8054 4.8054 4.9228 4.9228 8.9056 8.9056 9.5567 9.5567 9.8353 9.8353 10.0965 10.0965 k = 0.3533 0.5427-0.0000 ( 3312 PWs) bands (ev): -28.3471 -28.3471 -11.2578 -11.2578 -10.1604 -10.1604 -10.1160 -10.1160 -1.6305 -1.6305 -1.4792 -1.4792 1.5689 1.5689 1.7394 1.7394 2.7865 2.7865 4.6825 4.6825 4.7890 4.7890 4.9060 4.9060 8.8818 8.8818 9.5838 9.5838 9.7958 9.7958 10.2510 10.2510 k = 0.3467 0.5543-0.0000 ( 3320 PWs) bands (ev): -28.3471 -28.3471 -11.2579 -11.2579 -10.1598 -10.1598 -10.1171 -10.1171 -1.6015 -1.6015 -1.4969 -1.4969 1.5947 1.5947 1.7094 1.7094 2.7596 2.7596 4.7083 4.7083 4.7823 4.7823 4.8846 4.8846 8.8635 8.8635 9.6148 9.6148 9.7569 9.7569 10.3938 10.3938 k = 0.3400 0.5658-0.0000 ( 3320 PWs) bands (ev): -28.3471 -28.3471 -11.2580 -11.2580 -10.1595 -10.1595 -10.1178 -10.1178 -1.5729 -1.5729 -1.5185 -1.5185 1.6188 1.6188 1.6821 1.6821 2.7436 2.7436 4.7222 4.7222 4.7924 4.7924 4.8594 4.8594 8.8520 8.8520 9.6483 9.6483 9.7193 9.7193 10.5132 10.5132 k = 0.3333 0.5774-0.0000 ( 3312 PWs) bands (ev): -28.3471 -28.3471 -11.2581 -11.2581 -10.1594 -10.1594 -10.1180 -10.1180 -1.5488 -1.5488 -1.5402 -1.5402 1.6335 1.6335 1.6661 1.6661 2.7384 2.7384 4.7247 4.7247 4.8096 4.8096 4.8394 4.8394 8.8481 8.8481 9.6820 9.6820 9.6845 9.6845 10.5711 10.5711 k = 0.3333 0.5774-0.0000 ( 3312 PWs) bands (ev): -28.3471 -28.3471 -11.2581 -11.2581 -10.1594 -10.1594 -10.1180 -10.1180 -1.5488 -1.5488 -1.5402 -1.5402 1.6335 1.6335 1.6661 1.6661 2.7384 2.7384 4.7247 4.7247 4.8096 4.8096 4.8394 4.8394 8.8481 8.8481 9.6820 9.6820 9.6845 9.6845 10.5711 10.5711 k = 0.3267 0.5658-0.0000 ( 3316 PWs) bands (ev): -28.3471 -28.3471 -11.2580 -11.2580 -10.1594 -10.1594 -10.1178 -10.1178 -1.5746 -1.5746 -1.5169 -1.5169 1.6197 1.6197 1.6815 1.6815 2.7434 2.7434 4.7244 4.7244 4.7854 4.7854 4.8643 4.8643 8.8521 8.8521 9.6489 9.6489 9.7183 9.7183 10.5413 10.5413 k = 0.3200 0.5543-0.0000 ( 3312 PWs) bands (ev): -28.3471 -28.3471 -11.2579 -11.2579 -10.1597 -10.1597 -10.1172 -10.1172 -1.6083 -1.6083 -1.4910 -1.4910 1.5993 1.5993 1.7076 1.7076 2.7581 2.7581 4.7247 4.7247 4.7470 4.7470 4.9037 4.9037 8.8642 8.8642 9.6161 9.6161 9.7521 9.7521 10.4976 10.4976 k = 0.3133 0.5427-0.0000 ( 3306 PWs) bands (ev): -28.3471 -28.3471 -11.2577 -11.2577 -10.1600 -10.1600 -10.1162 -10.1162 -1.6461 -1.6461 -1.4665 -1.4665 1.5809 1.5809 1.7368 1.7368 2.7816 2.7816 4.6992 4.6992 4.7318 4.7318 4.9469 4.9469 8.8844 8.8844 9.5850 9.5850 9.7826 9.7826 10.4521 10.4521 k = 0.3067 0.5312-0.0000 ( 3302 PWs) bands (ev): -28.3472 -28.3472 -11.2575 -11.2575 -10.1604 -10.1604 -10.1150 -10.1150 -1.6879 -1.6879 -1.4437 -1.4437 1.5659 1.5659 1.7689 1.7689 2.8131 2.8131 4.6511 4.6511 4.7383 4.7383 4.9925 4.9925 8.9123 8.9123 9.5553 9.5553 9.8074 9.8074 10.4032 10.4032 k = 0.3000 0.5196-0.0000 ( 3302 PWs) bands (ev): -28.3473 -28.3473 -11.2571 -11.2571 -10.1608 -10.1608 -10.1135 -10.1135 -1.7333 -1.7333 -1.4229 -1.4229 1.5551 1.5551 1.8041 1.8041 2.8516 2.8516 4.5989 4.5989 4.7486 4.7486 5.0402 5.0402 8.9476 8.9476 9.5270 9.5270 9.8226 9.8226 10.3493 10.3493 k = 0.2933 0.5081-0.0000 ( 3302 PWs) bands (ev): -28.3474 -28.3474 -11.2567 -11.2567 -10.1611 -10.1611 -10.1119 -10.1119 -1.7823 -1.7823 -1.4045 -1.4045 1.5491 1.5491 1.8428 1.8428 2.8963 2.8963 4.5437 4.5437 4.7621 4.7621 5.0899 5.0899 8.9899 8.9899 9.4999 9.4999 9.8233 9.8233 10.2992 10.2992 k = 0.2867 0.4965-0.0000 ( 3304 PWs) bands (ev): -28.3475 -28.3475 -11.2561 -11.2561 -10.1612 -10.1612 -10.1101 -10.1101 -1.8345 -1.8345 -1.3886 -1.3886 1.5483 1.5483 1.8853 1.8853 2.9464 2.9464 4.4863 4.4863 4.7788 4.7788 5.1413 5.1413 9.0386 9.0386 9.4737 9.4737 9.8049 9.8049 10.2628 10.2628 k = 0.2800 0.4850-0.0000 ( 3300 PWs) bands (ev): -28.3477 -28.3477 -11.2555 -11.2555 -10.1612 -10.1612 -10.1082 -10.1082 -1.8895 -1.8895 -1.3755 -1.3755 1.5531 1.5531 1.9317 1.9317 3.0009 3.0009 4.4274 4.4274 4.7986 4.7986 5.1945 5.1945 9.0929 9.0929 9.4483 9.4483 9.7665 9.7665 10.2398 10.2398 k = 0.2733 0.4734-0.0000 ( 3308 PWs) bands (ev): -28.3479 -28.3479 -11.2547 -11.2547 -10.1611 -10.1611 -10.1062 -10.1062 -1.9471 -1.9471 -1.3654 -1.3654 1.5639 1.5639 1.9821 1.9821 3.0591 3.0591 4.3679 4.3679 4.8215 4.8215 5.2494 5.2494 9.1520 9.1520 9.4236 9.4236 9.7121 9.7121 10.2157 10.2157 k = 0.2667 0.4619-0.0000 ( 3304 PWs) bands (ev): -28.3481 -28.3481 -11.2538 -11.2538 -10.1607 -10.1607 -10.1042 -10.1042 -2.0069 -2.0069 -1.3583 -1.3583 1.5809 1.5809 2.0363 2.0363 3.1200 3.1200 4.3088 4.3088 4.8473 4.8473 5.3059 5.3059 9.2147 9.2147 9.3992 9.3992 9.6477 9.6477 10.1831 10.1831 k = 0.2600 0.4503-0.0000 ( 3304 PWs) bands (ev): -28.3483 -28.3483 -11.2528 -11.2528 -10.1602 -10.1602 -10.1021 -10.1021 -2.0685 -2.0685 -1.3544 -1.3544 1.6043 1.6043 2.0942 2.0942 3.1829 3.1829 4.2511 4.2511 4.8759 4.8759 5.3639 5.3639 9.2788 9.2788 9.3751 9.3751 9.5794 9.5794 10.1481 10.1481 k = 0.2533 0.4388-0.0000 ( 3316 PWs) bands (ev): -28.3486 -28.3486 -11.2516 -11.2516 -10.1594 -10.1594 -10.0999 -10.0999 -2.1317 -2.1317 -1.3537 -1.3537 1.6343 1.6343 2.1552 2.1552 3.2465 3.2465 4.1964 4.1964 4.9074 4.9074 5.4235 5.4235 9.3359 9.3359 9.3526 9.3526 9.5163 9.5163 10.1126 10.1126 k = 0.2467 0.4272-0.0000 ( 3330 PWs) bands (ev): -28.3488 -28.3488 -11.2504 -11.2504 -10.1584 -10.1584 -10.0977 -10.0977 -2.1960 -2.1960 -1.3561 -1.3561 1.6710 1.6710 2.2189 2.2189 3.3095 3.3095 4.1465 4.1465 4.9416 4.9416 5.4845 5.4845 9.3254 9.3254 9.3598 9.3598 9.4919 9.4919 10.0772 10.0772 k = 0.2400 0.4157-0.0000 ( 3324 PWs) bands (ev): -28.3491 -28.3491 -11.2490 -11.2490 -10.1572 -10.1572 -10.0954 -10.0954 -2.2611 -2.2611 -1.3615 -1.3615 1.7143 1.7143 2.2846 2.2846 3.3700 3.3700 4.1039 4.1039 4.9786 4.9786 5.5469 5.5469 9.2997 9.2997 9.3148 9.3148 9.5356 9.5356 10.0419 10.0419 k = 0.2333 0.4041-0.0000 ( 3332 PWs) bands (ev): -28.3495 -28.3495 -11.2475 -11.2475 -10.1559 -10.1559 -10.0931 -10.0931 -2.3269 -2.3269 -1.3698 -1.3698 1.7643 1.7643 2.3512 2.3512 3.4256 3.4256 4.0719 4.0719 5.0182 5.0182 5.6105 5.6105 9.2446 9.2446 9.2772 9.2772 9.6014 9.6014 10.0066 10.0066 k = 0.2267 0.3926-0.0000 ( 3332 PWs) bands (ev): -28.3498 -28.3498 -11.2460 -11.2460 -10.1543 -10.1543 -10.0908 -10.0908 -2.3929 -2.3929 -1.3808 -1.3808 1.8207 1.8207 2.4173 2.4173 3.4736 3.4736 4.0544 4.0544 5.0604 5.0604 5.6754 5.6754 9.1740 9.1740 9.2513 9.2513 9.6699 9.6699 9.9713 9.9713 k = 0.2200 0.3811-0.0000 ( 3332 PWs) bands (ev): -28.3502 -28.3502 -11.2443 -11.2443 -10.1526 -10.1526 -10.0884 -10.0884 -2.4590 -2.4590 -1.3943 -1.3943 1.8834 1.8834 2.4814 2.4814 3.5120 3.5120 4.0551 4.0551 5.1052 5.1052 5.7413 5.7413 9.1035 9.1035 9.2253 9.2253 9.7355 9.7355 9.9357 9.9357 k = 0.2133 0.3695-0.0000 ( 3336 PWs) bands (ev): -28.3505 -28.3505 -11.2425 -11.2425 -10.1507 -10.1507 -10.0860 -10.0860 -2.5248 -2.5248 -1.4100 -1.4100 1.9523 1.9523 2.5409 2.5409 3.5410 3.5410 4.0759 4.0759 5.1525 5.1525 5.8082 5.8082 9.0344 9.0344 9.1990 9.1990 9.7945 9.7945 9.9000 9.9000 k = 0.2067 0.3580-0.0000 ( 3340 PWs) bands (ev): -28.3509 -28.3509 -11.2406 -11.2406 -10.1486 -10.1486 -10.0835 -10.0835 -2.5902 -2.5902 -1.4277 -1.4277 2.0271 2.0271 2.5933 2.5933 3.5646 3.5646 4.1154 4.1154 5.2023 5.2023 5.8760 5.8760 8.9675 8.9675 9.1724 9.1724 9.8430 9.8430 9.8639 9.8639 k = 0.2000 0.3464-0.0000 ( 3338 PWs) bands (ev): -28.3513 -28.3513 -11.2386 -11.2386 -10.1465 -10.1465 -10.0809 -10.0809 -2.6550 -2.6550 -1.4471 -1.4471 2.1077 2.1077 2.6355 2.6355 3.5892 3.5892 4.1699 4.1699 5.2546 5.2546 5.9444 5.9444 8.9031 8.9031 9.1456 9.1456 9.8273 9.8273 9.8777 9.8777 k = 0.1933 0.3349-0.0000 ( 3338 PWs) bands (ev): -28.3518 -28.3518 -11.2366 -11.2366 -10.1443 -10.1443 -10.0782 -10.0782 -2.7189 -2.7189 -1.4680 -1.4680 2.1937 2.1937 2.6647 2.6647 3.6214 3.6214 4.2353 4.2353 5.3093 5.3093 6.0133 6.0133 8.8415 8.8415 9.1187 9.1187 9.7903 9.7903 9.8958 9.8958 k = 0.1867 0.3233-0.0000 ( 3330 PWs) bands (ev): -28.3522 -28.3522 -11.2345 -11.2345 -10.1420 -10.1420 -10.0754 -10.0754 -2.7818 -2.7818 -1.4901 -1.4901 2.2849 2.2849 2.6794 2.6794 3.6661 3.6661 4.3083 4.3083 5.3664 5.3664 6.0825 6.0825 8.7830 8.7830 9.0920 9.0920 9.7528 9.7528 9.8974 9.8974 k = 0.1800 0.3118-0.0000 ( 3326 PWs) bands (ev): -28.3527 -28.3527 -11.2323 -11.2323 -10.1397 -10.1397 -10.0725 -10.0725 -2.8436 -2.8436 -1.5131 -1.5131 2.3812 2.3812 2.6796 2.6796 3.7255 3.7255 4.3862 4.3862 5.4258 5.4258 6.1518 6.1518 8.7275 8.7275 9.0653 9.0653 9.7149 9.7149 9.8848 9.8848 k = 0.1733 0.3002-0.0000 ( 3330 PWs) bands (ev): -28.3531 -28.3531 -11.2302 -11.2302 -10.1374 -10.1374 -10.0694 -10.0694 -2.9041 -2.9041 -1.5369 -1.5369 2.4819 2.4819 2.6672 2.6672 3.7994 3.7994 4.4674 4.4674 5.4874 5.4874 6.2210 6.2210 8.6753 8.6753 9.0390 9.0390 9.6766 9.6766 9.8609 9.8609 k = 0.1667 0.2887-0.0000 ( 3326 PWs) bands (ev): -28.3536 -28.3536 -11.2279 -11.2279 -10.1351 -10.1351 -10.0662 -10.0662 -2.9632 -2.9632 -1.5611 -1.5611 2.5852 2.5852 2.6462 2.6462 3.8865 3.8865 4.5506 4.5506 5.5513 5.5513 6.2897 6.2897 8.6265 8.6265 9.0128 9.0128 9.6382 9.6382 9.8282 9.8282 k = 0.1600 0.2771-0.0000 ( 3318 PWs) bands (ev): -28.3541 -28.3541 -11.2257 -11.2257 -10.1329 -10.1329 -10.0628 -10.0628 -3.0207 -3.0207 -1.5857 -1.5857 2.6090 2.6090 2.7013 2.7013 3.9847 3.9847 4.6348 4.6348 5.6173 5.6173 6.3578 6.3578 8.5810 8.5810 8.9867 8.9867 9.5999 9.5999 9.7884 9.7884 k = 0.1533 0.2656-0.0000 ( 3312 PWs) bands (ev): -28.3546 -28.3546 -11.2235 -11.2235 -10.1308 -10.1308 -10.0593 -10.0593 -3.0766 -3.0766 -1.6103 -1.6103 2.5734 2.5734 2.8142 2.8142 4.0922 4.0922 4.7194 4.7194 5.6854 5.6854 6.4250 6.4250 8.5389 8.5389 8.9605 8.9605 9.5622 9.5622 9.7429 9.7429 k = 0.1467 0.2540-0.0000 ( 3306 PWs) bands (ev): -28.3550 -28.3550 -11.2213 -11.2213 -10.1287 -10.1287 -10.0556 -10.0556 -3.1307 -3.1307 -1.6349 -1.6349 2.5328 2.5328 2.9322 2.9322 4.2074 4.2074 4.8037 4.8037 5.7554 5.7554 6.4908 6.4908 8.5002 8.5002 8.9335 8.9335 9.5257 9.5257 9.6936 9.6936 k = 0.1400 0.2425-0.0000 ( 3300 PWs) bands (ev): -28.3555 -28.3555 -11.2190 -11.2190 -10.1268 -10.1268 -10.0518 -10.0518 -3.1830 -3.1830 -1.6593 -1.6593 2.4897 2.4897 3.0541 3.0541 4.3287 4.3287 4.8874 4.8874 5.8274 5.8274 6.5550 6.5550 8.4648 8.4648 8.9052 8.9052 9.4912 9.4912 9.6430 9.6430 k = 0.1333 0.2309-0.0000 ( 3306 PWs) bands (ev): -28.3560 -28.3560 -11.2169 -11.2169 -10.1250 -10.1250 -10.0479 -10.0479 -3.2333 -3.2333 -1.6833 -1.6833 2.4452 2.4452 3.1796 3.1796 4.4551 4.4551 4.9702 4.9702 5.9011 5.9011 6.6172 6.6172 8.4325 8.4325 8.8745 8.8745 9.4597 9.4597 9.5936 9.5936 k = 0.1267 0.2194-0.0000 ( 3310 PWs) bands (ev): -28.3565 -28.3565 -11.2147 -11.2147 -10.1233 -10.1233 -10.0438 -10.0438 -3.2816 -3.2816 -1.7068 -1.7068 2.4002 2.4002 3.3086 3.3086 4.5852 4.5852 5.0520 5.0520 5.9764 5.9764 6.6770 6.6770 8.4032 8.4032 8.8399 8.8399 9.4325 9.4325 9.5473 9.5473 k = 0.1200 0.2078-0.0000 ( 3306 PWs) bands (ev): -28.3569 -28.3569 -11.2127 -11.2127 -10.1218 -10.1218 -10.0397 -10.0397 -3.3279 -3.3279 -1.7297 -1.7297 2.3554 2.3554 3.4408 3.4408 4.7178 4.7178 5.1330 5.1330 6.0532 6.0532 6.7342 6.7342 8.3766 8.3766 8.8001 8.8001 9.4108 9.4108 9.5055 9.5055 k = 0.1133 0.1963-0.0000 ( 3298 PWs) bands (ev): -28.3574 -28.3574 -11.2106 -11.2106 -10.1204 -10.1204 -10.0354 -10.0354 -3.3719 -3.3719 -1.7518 -1.7518 2.3114 2.3114 3.5759 3.5759 4.8510 4.8510 5.2143 5.2143 6.1312 6.1312 6.7883 6.7883 8.3524 8.3524 8.7535 8.7535 9.3959 9.3959 9.4692 9.4692 k = 0.1067 0.1848-0.0000 ( 3302 PWs) bands (ev): -28.3578 -28.3578 -11.2087 -11.2087 -10.1191 -10.1191 -10.0312 -10.0312 -3.4138 -3.4138 -1.7731 -1.7731 2.2685 2.2685 3.7138 3.7138 4.9821 4.9821 5.2977 5.2977 6.2103 6.2103 6.8392 6.8392 8.3303 8.3303 8.6986 8.6986 9.3887 9.3887 9.4388 9.4388 k = 0.1000 0.1732-0.0000 ( 3304 PWs) bands (ev): -28.3583 -28.3583 -11.2068 -11.2068 -10.1179 -10.1179 -10.0270 -10.0270 -3.4534 -3.4534 -1.7935 -1.7935 2.2271 2.2271 3.8542 3.8542 5.1064 5.1064 5.3871 5.3871 6.2902 6.2902 6.8866 6.8866 8.3098 8.3098 8.6346 8.6346 9.3891 9.3891 9.4151 9.4151 k = 0.0933 0.1617-0.0000 ( 3304 PWs) bands (ev): -28.3587 -28.3587 -11.2051 -11.2051 -10.1169 -10.1169 -10.0228 -10.0228 -3.4907 -3.4907 -1.8128 -1.8128 2.1875 2.1875 3.9969 3.9969 5.2177 5.2177 5.4881 5.4881 6.3706 6.3706 6.9303 6.9303 8.2908 8.2908 8.5609 8.5609 9.3892 9.3892 9.4052 9.4052 k = 0.0867 0.1501-0.0000 ( 3300 PWs) bands (ev): -28.3591 -28.3591 -11.2034 -11.2034 -10.1160 -10.1160 -10.0187 -10.0187 -3.5256 -3.5256 -1.8311 -1.8311 2.1498 2.1498 4.1415 4.1415 5.3111 5.3111 5.6050 5.6050 6.4510 6.4510 6.9703 6.9703 8.2727 8.2727 8.4775 8.4775 9.3760 9.3760 9.4199 9.4199 k = 0.0800 0.1386-0.0000 ( 3304 PWs) bands (ev): -28.3594 -28.3594 -11.2018 -11.2018 -10.1152 -10.1152 -10.0147 -10.0147 -3.5582 -3.5582 -1.8483 -1.8483 2.1143 2.1143 4.2878 4.2878 5.3870 5.3870 5.7367 5.7367 6.5310 6.5310 7.0064 7.0064 8.2555 8.2555 8.3849 8.3849 9.3615 9.3615 9.4440 9.4440 k = 0.0733 0.1270-0.0000 ( 3308 PWs) bands (ev): -28.3598 -28.3598 -11.2003 -11.2003 -10.1144 -10.1144 -10.0109 -10.0109 -3.5882 -3.5882 -1.8643 -1.8643 2.0812 2.0812 4.4351 4.4351 5.4492 5.4492 5.8788 5.8788 6.6101 6.6101 7.0389 7.0389 8.2386 8.2386 8.2839 8.2839 9.3456 9.3456 9.4738 9.4738 k = 0.0667 0.1155-0.0000 ( 3314 PWs) bands (ev): -28.3601 -28.3601 -11.1990 -11.1990 -10.1138 -10.1138 -10.0073 -10.0073 -3.6158 -3.6158 -1.8791 -1.8791 2.0506 2.0506 4.5832 4.5832 5.5013 5.5013 6.0269 6.0269 6.6876 6.6876 7.0677 7.0677 8.1739 8.1739 8.2239 8.2239 9.3275 9.3275 9.5038 9.5038 k = 0.0600 0.1039-0.0000 ( 3308 PWs) bands (ev): -28.3604 -28.3604 -11.1977 -11.1977 -10.1133 -10.1133 -10.0039 -10.0039 -3.6408 -3.6408 -1.8925 -1.8925 2.0225 2.0225 4.7311 4.7311 5.5456 5.5456 6.1780 6.1780 6.7625 6.7625 7.0931 7.0931 8.0594 8.0594 8.2084 8.2084 9.3072 9.3072 9.5304 9.5304 k = 0.0533 0.0924-0.0000 ( 3308 PWs) bands (ev): -28.3607 -28.3607 -11.1966 -11.1966 -10.1128 -10.1128 -10.0007 -10.0007 -3.6633 -3.6633 -1.9047 -1.9047 1.9971 1.9971 4.8781 4.8781 5.5835 5.5835 6.3294 6.3294 6.8339 6.8339 7.1154 7.1154 7.9407 7.9407 8.1940 8.1940 9.2848 9.2848 9.5615 9.5615 k = 0.0467 0.0808-0.0000 ( 3316 PWs) bands (ev): -28.3609 -28.3609 -11.1956 -11.1956 -10.1124 -10.1124 -9.9979 -9.9979 -3.6832 -3.6832 -1.9154 -1.9154 1.9746 1.9746 5.0229 5.0229 5.6158 5.6158 6.4784 6.4784 6.9003 6.9003 7.1349 7.1349 7.8208 7.8208 8.1806 8.1806 9.2594 9.2594 9.5933 9.5933 k = 0.0400 0.0693-0.0000 ( 3308 PWs) bands (ev): -28.3612 -28.3612 -11.1948 -11.1948 -10.1121 -10.1121 -9.9953 -9.9953 -3.7005 -3.7005 -1.9248 -1.9248 1.9549 1.9549 5.1636 5.1636 5.6434 5.6434 6.6217 6.6217 6.9601 6.9601 7.1520 7.1520 7.7033 7.7033 8.1683 8.1683 9.2288 9.2288 9.5851 9.5851 k = 0.0333 0.0577-0.0000 ( 3312 PWs) bands (ev): -28.3613 -28.3613 -11.1940 -11.1940 -10.1118 -10.1118 -9.9932 -9.9932 -3.7152 -3.7152 -1.9328 -1.9328 1.9381 1.9381 5.2977 5.2977 5.6668 5.6668 6.7538 6.7538 7.0118 7.0118 7.1676 7.1676 7.5938 7.5938 8.1574 8.1574 9.1886 9.1886 9.5371 9.5371 k = 0.0267 0.0462-0.0000 ( 3298 PWs) bands (ev): -28.3615 -28.3615 -11.1934 -11.1934 -10.1116 -10.1116 -9.9913 -9.9913 -3.7272 -3.7272 -1.9394 -1.9394 1.9243 1.9243 5.4212 5.4212 5.6870 5.6870 6.8646 6.8646 7.0547 7.0547 7.1834 7.1834 7.5000 7.5000 8.1480 8.1480 9.1342 9.1342 9.4810 9.4810 k = 0.0200 0.0346-0.0000 ( 3298 PWs) bands (ev): -28.3616 -28.3616 -11.1930 -11.1930 -10.1114 -10.1114 -9.9899 -9.9899 -3.7366 -3.7366 -1.9445 -1.9445 1.9136 1.9136 5.5275 5.5275 5.7056 5.7056 6.9365 6.9365 7.0914 7.0914 7.2043 7.2043 7.4308 7.4308 8.1403 8.1403 9.0673 9.0673 9.4250 9.4250 k = 0.0133 0.0231-0.0000 ( 3303 PWs) bands (ev): -28.3617 -28.3617 -11.1926 -11.1926 -10.1113 -10.1113 -9.9889 -9.9889 -3.7433 -3.7433 -1.9482 -1.9482 1.9058 1.9058 5.6066 5.6066 5.7258 5.7258 6.9590 6.9590 7.1204 7.1204 7.2363 7.2363 7.3908 7.3908 8.1344 8.1344 9.0007 9.0007 9.3860 9.3860 k = 0.0067 0.0115-0.0000 ( 3305 PWs) bands (ev): -28.3617 -28.3617 -11.1924 -11.1924 -10.1112 -10.1112 -9.9883 -9.9883 -3.7473 -3.7473 -1.9504 -1.9504 1.9012 1.9012 5.6495 5.6495 5.7482 5.7482 6.9536 6.9536 7.1356 7.1356 7.2689 7.2689 7.3744 7.3744 8.1307 8.1307 8.9517 8.9517 9.3644 9.3644 k = 0.0000 0.0000 0.0000 ( 3305 PWs) bands (ev): -28.3618 -28.3618 -11.1923 -11.1923 -10.1112 -10.1112 -9.9881 -9.9881 -3.7487 -3.7487 -1.9511 -1.9511 1.8997 1.8997 5.6614 5.6614 5.7592 5.7592 6.9483 6.9483 7.1400 7.1400 7.2823 7.2823 7.3707 7.3707 8.1294 8.1294 8.9338 8.9338 9.3574 9.3574 k = 0.0000 0.0000 0.0000 ( 3305 PWs) bands (ev): -28.3618 -28.3618 -11.1923 -11.1923 -10.1112 -10.1112 -9.9881 -9.9881 -3.7487 -3.7487 -1.9511 -1.9511 1.8997 1.8997 5.6614 5.6614 5.7592 5.7592 6.9483 6.9483 7.1400 7.1400 7.2823 7.2823 7.3707 7.3707 8.1294 8.1294 8.9338 8.9338 9.3574 9.3574 k = 0.0000 0.0000 0.0129 ( 3299 PWs) bands (ev): -28.3618 -28.3618 -11.1923 -11.1923 -10.1112 -10.1112 -9.9881 -9.9881 -3.7476 -3.7476 -1.9537 -1.9537 1.9043 1.9043 5.6624 5.6624 5.7602 5.7602 6.9391 6.9391 7.1375 7.1375 7.2786 7.2786 7.3457 7.3457 8.1623 8.1623 8.9344 8.9344 9.3592 9.3592 k = 0.0000 0.0000 0.0258 ( 3287 PWs) bands (ev): -28.3618 -28.3618 -11.1924 -11.1924 -10.1112 -10.1112 -9.9881 -9.9881 -3.7445 -3.7445 -1.9614 -1.9614 1.9183 1.9183 5.6654 5.6654 5.7633 5.7633 6.9083 6.9083 7.1303 7.1303 7.2676 7.2676 7.2861 7.2861 8.2477 8.2477 8.9367 8.9367 9.3639 9.3639 k = 0.0000 0.0000 0.0387 ( 3287 PWs) bands (ev): -28.3618 -28.3618 -11.1924 -11.1924 -10.1112 -10.1112 -9.9880 -9.9880 -3.7394 -3.7394 -1.9741 -1.9741 1.9414 1.9414 5.6704 5.6704 5.7684 5.7684 6.8485 6.8485 7.1184 7.1184 7.2219 7.2219 7.2498 7.2498 8.3621 8.3621 8.9424 8.9424 9.3697 9.3697 k = 0.0000 0.0000 0.0516 ( 3287 PWs) bands (ev): -28.3618 -28.3618 -11.1924 -11.1924 -10.1113 -10.1113 -9.9880 -9.9880 -3.7322 -3.7322 -1.9914 -1.9914 1.9734 1.9734 5.6774 5.6774 5.7755 5.7755 6.7558 6.7558 7.0994 7.0994 7.1749 7.1749 7.2256 7.2256 8.4858 8.4858 8.9556 8.9556 9.3736 9.3736 k = 0.0000 0.0000 0.0645 ( 3275 PWs) bands (ev): -28.3618 -28.3618 -11.1924 -11.1924 -10.1114 -10.1114 -9.9880 -9.9880 -3.7231 -3.7231 -2.0131 -2.0131 2.0138 2.0138 5.6863 5.6863 5.7845 5.7845 6.6365 6.6365 7.0701 7.0701 7.1508 7.1508 7.1957 7.1957 8.6015 8.6015 8.9858 8.9858 9.3723 9.3723 k = 0.0000 0.0000 0.0774 ( 3275 PWs) bands (ev): -28.3618 -28.3618 -11.1924 -11.1924 -10.1115 -10.1115 -9.9880 -9.9880 -3.7122 -3.7122 -2.0387 -2.0387 2.0623 2.0623 5.6972 5.6972 5.7956 5.7956 6.5006 6.5006 7.0339 7.0339 7.1413 7.1413 7.1611 7.1611 8.6889 8.6889 9.0484 9.0484 9.3638 9.3638 k = 0.0000 0.0000 0.0902 ( 3281 PWs) bands (ev): -28.3618 -28.3618 -11.1925 -11.1925 -10.1116 -10.1116 -9.9880 -9.9880 -3.6995 -3.6995 -2.0677 -2.0677 2.1184 2.1184 5.7099 5.7099 5.8086 5.8086 6.3557 6.3557 6.9945 6.9945 7.1224 7.1224 7.1385 7.1385 8.7376 8.7376 9.1514 9.1514 9.3479 9.3479 k = 0.0000 0.0000 0.1031 ( 3274 PWs) bands (ev): -28.3618 -28.3618 -11.1925 -11.1925 -10.1117 -10.1117 -9.9880 -9.9880 -3.6852 -3.6852 -2.0995 -2.0995 2.1814 2.1814 5.7245 5.7245 5.8234 5.8234 6.2063 6.2063 6.9528 6.9528 7.0804 7.0804 7.1391 7.1391 8.7573 8.7573 9.2830 9.2830 9.3266 9.3266 k = 0.0000 0.0000 0.1160 ( 3262 PWs) bands (ev): -28.3618 -28.3618 -11.1926 -11.1926 -10.1118 -10.1118 -9.9880 -9.9880 -3.6694 -3.6694 -2.1336 -2.1336 2.2507 2.2507 5.7408 5.7408 5.8399 5.8399 6.0551 6.0551 6.9094 6.9094 7.0360 7.0360 7.1417 7.1417 8.7616 8.7616 9.3009 9.3009 9.3220 9.3220 k = 0.0000 0.0000 0.1289 ( 3268 PWs) bands (ev): -28.3618 -28.3618 -11.1926 -11.1926 -10.1119 -10.1119 -9.9880 -9.9880 -3.6524 -3.6524 -2.1695 -2.1695 2.3256 2.3256 5.7587 5.7587 5.8582 5.8582 5.9038 5.9038 6.8646 6.8646 6.9899 6.9899 7.1457 7.1457 8.7580 8.7580 9.2743 9.2743 9.2938 9.2938 k = 0.0000 0.0000 0.1418 ( 3268 PWs) bands (ev): -28.3618 -28.3618 -11.1926 -11.1926 -10.1120 -10.1120 -9.9880 -9.9880 -3.6343 -3.6343 -2.2063 -2.2063 2.4054 2.4054 5.7530 5.7530 5.7788 5.7788 5.8780 5.8780 6.8190 6.8190 6.9427 6.9427 7.1505 7.1505 8.7503 8.7503 9.2473 9.2473 9.2657 9.2657 k = 0.0000 0.0000 0.1547 ( 3268 PWs) bands (ev): -28.3618 -28.3618 -11.1927 -11.1927 -10.1122 -10.1122 -9.9880 -9.9880 -3.6155 -3.6155 -2.2436 -2.2436 2.4893 2.4893 5.6057 5.6057 5.7992 5.7992 5.8993 5.8993 6.7731 6.7731 6.8952 6.8952 7.1559 7.1559 8.7403 8.7403 9.2210 9.2210 9.2385 9.2385 k = 0.0000 0.0000 0.1676 ( 3268 PWs) bands (ev): -28.3618 -28.3618 -11.1927 -11.1927 -10.1123 -10.1123 -9.9880 -9.9880 -3.5962 -3.5962 -2.2806 -2.2806 2.5763 2.5763 5.4611 5.4611 5.8212 5.8212 5.9217 5.9217 6.7274 6.7274 6.8479 6.8479 7.1615 7.1615 8.7291 8.7291 9.1962 9.1962 9.2129 9.2129 k = 0.0000 0.0000 0.1805 ( 3268 PWs) bands (ev): -28.3618 -28.3618 -11.1928 -11.1928 -10.1124 -10.1124 -9.9880 -9.9880 -3.5768 -3.5768 -2.3166 -2.3166 2.6653 2.6653 5.3209 5.3209 5.8441 5.8441 5.9451 5.9451 6.6826 6.6826 6.8014 6.8014 7.1672 7.1672 8.7175 8.7175 9.1733 9.1733 9.1893 9.1893 k = 0.0000 0.0000 0.1934 ( 3280 PWs) bands (ev): -28.3618 -28.3618 -11.1928 -11.1928 -10.1125 -10.1125 -9.9880 -9.9880 -3.5578 -3.5578 -2.3510 -2.3510 2.7550 2.7550 5.1864 5.1864 5.8675 5.8675 5.9691 5.9691 6.6392 6.6392 6.7564 6.7564 7.1727 7.1727 8.7060 8.7060 9.1526 9.1526 9.1680 9.1680 k = 0.0000 0.0000 0.2063 ( 3274 PWs) bands (ev): -28.3618 -28.3618 -11.1928 -11.1928 -10.1126 -10.1126 -9.9880 -9.9880 -3.5397 -3.5397 -2.3829 -2.3829 2.8436 2.8436 5.0591 5.0591 5.8911 5.8911 5.9931 5.9931 6.5979 6.5979 6.7137 6.7137 7.1779 7.1779 8.6952 8.6952 9.1343 9.1343 9.1493 9.1493 k = 0.0000 0.0000 0.2192 ( 3274 PWs) bands (ev): -28.3618 -28.3618 -11.1929 -11.1929 -10.1127 -10.1127 -9.9880 -9.9880 -3.5229 -3.5229 -2.4118 -2.4118 2.9290 2.9290 4.9412 4.9412 5.9141 5.9141 6.0166 6.0166 6.5596 6.5596 6.6741 6.6741 7.1826 7.1826 8.6854 8.6854 9.1186 9.1186 9.1333 9.1333 k = 0.0000 0.0000 0.2321 ( 3280 PWs) bands (ev): -28.3618 -28.3618 -11.1929 -11.1929 -10.1128 -10.1128 -9.9880 -9.9880 -3.5080 -3.5080 -2.4367 -2.4367 3.0083 3.0083 4.8354 4.8354 5.9356 5.9356 6.0387 6.0387 6.5253 6.5253 6.6386 6.6386 7.1867 7.1867 8.6769 8.6769 9.1057 9.1057 9.1201 9.1201 k = 0.0000 0.0000 0.2450 ( 3280 PWs) bands (ev): -28.3618 -28.3618 -11.1929 -11.1929 -10.1128 -10.1128 -9.9880 -9.9880 -3.4957 -3.4957 -2.4570 -2.4570 3.0776 3.0776 4.7455 4.7455 5.9546 5.9546 6.0582 6.0582 6.4963 6.4963 6.6086 6.6086 7.1900 7.1900 8.6701 8.6701 9.0955 9.0955 9.1097 9.1097 k = 0.0000 0.0000 0.2578 ( 3280 PWs) bands (ev): -28.3618 -28.3618 -11.1929 -11.1929 -10.1129 -10.1129 -9.9880 -9.9880 -3.4865 -3.4865 -2.4720 -2.4720 3.1326 3.1326 4.6760 4.6760 5.9697 5.9697 6.0737 6.0737 6.4739 6.4739 6.5855 6.5855 7.1925 7.1925 8.6650 8.6650 9.0882 9.0882 9.1023 9.1023 k = 0.0000 0.0000 0.2707 ( 3280 PWs) bands (ev): -28.3618 -28.3618 -11.1929 -11.1929 -10.1129 -10.1129 -9.9880 -9.9880 -3.4807 -3.4807 -2.4813 -2.4813 3.1683 3.1683 4.6315 4.6315 5.9795 5.9795 6.0838 6.0838 6.4597 6.4597 6.5708 6.5708 7.1940 7.1940 8.6619 8.6619 9.0838 9.0838 9.0978 9.0978 k = 0.0000 0.0000 0.2836 ( 3292 PWs) bands (ev): -28.3618 -28.3618 -11.1930 -11.1930 -10.1129 -10.1129 -9.9880 -9.9880 -3.4788 -3.4788 -2.4844 -2.4844 3.1807 3.1807 4.6162 4.6162 5.9829 5.9829 6.0873 6.0873 6.4549 6.4549 6.5657 6.5657 7.1945 7.1945 8.6609 8.6609 9.0824 9.0824 9.0963 9.0963 k = 0.0000 0.0000 0.2836 ( 3292 PWs) bands (ev): -28.3618 -28.3618 -11.1930 -11.1930 -10.1129 -10.1129 -9.9880 -9.9880 -3.4788 -3.4788 -2.4844 -2.4844 3.1807 3.1807 4.6162 4.6162 5.9829 5.9829 6.0873 6.0873 6.4549 6.4549 6.5657 6.5657 7.1945 7.1945 8.6609 8.6609 9.0824 9.0824 9.0963 9.0963 k = 0.0116 0.0067 0.2836 ( 3284 PWs) bands (ev): -28.3617 -28.3617 -11.1930 -11.1930 -10.1129 -10.1129 -9.9883 -9.9883 -3.4777 -3.4777 -2.4831 -2.4831 3.1806 3.1806 4.6171 4.6171 5.9667 5.9667 6.0714 6.0714 6.4507 6.4507 6.5608 6.5608 7.2192 7.2192 8.6692 8.6692 9.0877 9.0877 9.1014 9.1014 k = 0.0233 0.0134 0.2836 ( 3284 PWs) bands (ev): -28.3617 -28.3617 -11.1932 -11.1932 -10.1130 -10.1130 -9.9889 -9.9889 -3.4744 -3.4744 -2.4792 -2.4792 3.1805 3.1805 4.6195 4.6195 5.9108 5.9108 6.0382 6.0382 6.4347 6.4347 6.5490 6.5490 7.2870 7.2870 8.6931 8.6931 9.1039 9.1039 9.1166 9.1166 k = 0.0349 0.0201 0.2836 ( 3280 PWs) bands (ev): -28.3616 -28.3616 -11.1936 -11.1936 -10.1131 -10.1131 -9.9899 -9.9899 -3.4690 -3.4690 -2.4726 -2.4726 3.1802 3.1802 4.6232 4.6232 5.8144 5.8144 6.0045 6.0045 6.3990 6.3990 6.5379 6.5379 7.3841 7.3841 8.7298 8.7298 9.1317 9.1317 9.1428 9.1428 k = 0.0465 0.0269 0.2836 ( 3282 PWs) bands (ev): -28.3615 -28.3615 -11.1940 -11.1940 -10.1133 -10.1133 -9.9914 -9.9914 -3.4614 -3.4614 -2.4634 -2.4634 3.1798 3.1798 4.6273 4.6273 5.6927 5.6927 5.9693 5.9693 6.3412 6.3412 6.5316 6.5316 7.4966 7.4966 8.7759 8.7759 9.1710 9.1710 9.1812 9.1812 k = 0.0581 0.0336 0.2836 ( 3290 PWs) bands (ev): -28.3613 -28.3613 -11.1946 -11.1946 -10.1135 -10.1135 -9.9932 -9.9932 -3.4516 -3.4516 -2.4516 -2.4516 3.1791 3.1791 4.6307 4.6307 5.5590 5.5590 5.9302 5.9302 6.2652 6.2652 6.5285 6.5285 7.6136 7.6136 8.8290 8.8290 9.2189 9.2189 9.2354 9.2354 k = 0.0698 0.0403 0.2836 ( 3288 PWs) bands (ev): -28.3611 -28.3611 -11.1954 -11.1954 -10.1137 -10.1137 -9.9954 -9.9954 -3.4397 -3.4397 -2.4373 -2.4373 3.1780 3.1780 4.6309 4.6309 5.4224 5.4224 5.8870 5.8870 6.1761 6.1761 6.5264 6.5264 7.7263 7.7263 8.8894 8.8894 9.2741 9.2741 9.3049 9.3049 k = 0.0814 0.0470 0.2836 ( 3290 PWs) bands (ev): -28.3609 -28.3609 -11.1962 -11.1962 -10.1141 -10.1141 -9.9980 -9.9980 -3.4256 -3.4256 -2.4204 -2.4204 3.1765 3.1765 4.6237 4.6237 5.2910 5.2910 5.8398 5.8398 6.0777 6.0777 6.5237 6.5237 7.8278 7.8278 8.9592 8.9592 9.3368 9.3368 9.3847 9.3847 k = 0.0930 0.0537 0.2836 ( 3302 PWs) bands (ev): -28.3607 -28.3607 -11.1972 -11.1972 -10.1144 -10.1144 -10.0008 -10.0008 -3.4094 -3.4094 -2.4011 -2.4011 3.1745 3.1745 4.6013 4.6013 5.1747 5.1747 5.7893 5.7893 5.9730 5.9730 6.5197 6.5197 7.9126 7.9126 9.0416 9.0416 9.4065 9.4065 9.4679 9.4679 k = 0.1047 0.0604 0.2836 ( 3308 PWs) bands (ev): -28.3604 -28.3604 -11.1983 -11.1983 -10.1149 -10.1149 -10.0040 -10.0040 -3.3911 -3.3911 -2.3793 -2.3793 3.1716 3.1716 4.5531 4.5531 5.0855 5.0855 5.7356 5.7356 5.8647 5.8647 6.5140 6.5140 7.9776 7.9776 9.1372 9.1372 9.4823 9.4823 9.5438 9.5438 k = 0.1163 0.0671 0.2836 ( 3298 PWs) bands (ev): -28.3601 -28.3601 -11.1996 -11.1996 -10.1154 -10.1154 -10.0074 -10.0074 -3.3706 -3.3706 -2.3552 -2.3552 3.1676 3.1676 4.4715 4.4715 5.0320 5.0320 5.6777 5.6777 5.7561 5.7561 6.5066 6.5066 8.0226 8.0226 9.2409 9.2409 9.5625 9.5625 9.5983 9.5983 k = 0.1279 0.0738 0.2836 ( 3290 PWs) bands (ev): -28.3598 -28.3598 -11.2009 -11.2009 -10.1160 -10.1160 -10.0110 -10.0110 -3.3481 -3.3481 -2.3287 -2.3287 3.1624 3.1624 4.3603 4.3603 5.0111 5.0111 5.6077 5.6077 5.6574 5.6574 6.4973 6.4973 8.0492 8.0492 9.3325 9.3325 9.6257 9.6257 9.6501 9.6501 k = 0.1395 0.0806 0.2836 ( 3290 PWs) bands (ev): -28.3594 -28.3594 -11.2024 -11.2024 -10.1168 -10.1168 -10.0149 -10.0149 -3.3235 -3.3235 -2.3000 -2.3000 3.1555 3.1555 4.2298 4.2298 5.0127 5.0127 5.5110 5.5110 5.5848 5.5848 6.4862 6.4862 8.0607 8.0607 9.3638 9.3638 9.6827 9.6827 9.7356 9.7356 k = 0.1512 0.0873 0.2836 ( 3296 PWs) bands (ev): -28.3590 -28.3590 -11.2040 -11.2040 -10.1176 -10.1176 -10.0188 -10.0188 -3.2969 -3.2969 -2.2692 -2.2692 3.1464 3.1464 4.0889 4.0889 5.0277 5.0277 5.4041 5.4041 5.5240 5.5240 6.4734 6.4734 8.0601 8.0601 9.3204 9.3204 9.7908 9.7908 9.8231 9.8231 k = 0.1628 0.0940 0.2836 ( 3304 PWs) bands (ev): -28.3586 -28.3586 -11.2057 -11.2057 -10.1186 -10.1186 -10.0228 -10.0228 -3.2683 -3.2683 -2.2364 -2.2364 3.1347 3.1347 3.9432 3.9432 5.0495 5.0495 5.2990 5.2990 5.4659 5.4659 6.4591 6.4591 8.0502 8.0502 9.2418 9.2418 9.8849 9.8849 9.9092 9.9092 k = 0.1744 0.1007 0.2836 ( 3306 PWs) bands (ev): -28.3582 -28.3582 -11.2074 -11.2074 -10.1197 -10.1197 -10.0269 -10.0269 -3.2377 -3.2377 -2.2015 -2.2015 3.1195 3.1195 3.7959 3.7959 5.0673 5.0673 5.2063 5.2063 5.4089 5.4089 6.4434 6.4434 8.0333 8.0333 9.1511 9.1511 9.8558 9.8558 9.9866 9.9866 k = 0.1860 0.1074 0.2836 ( 3300 PWs) bands (ev): -28.3578 -28.3578 -11.2093 -11.2093 -10.1210 -10.1210 -10.0309 -10.0309 -3.2052 -3.2052 -2.1648 -2.1648 3.1000 3.1000 3.6495 3.6495 5.0401 5.0401 5.1664 5.1664 5.3531 5.3531 6.4264 6.4264 8.0111 8.0111 9.0573 9.0573 9.7608 9.7608 10.0580 10.0581 k = 0.1977 0.1141 0.2836 ( 3308 PWs) bands (ev): -28.3573 -28.3573 -11.2113 -11.2113 -10.1224 -10.1224 -10.0349 -10.0349 -3.1708 -3.1708 -2.1265 -2.1265 3.0745 3.0745 3.5060 3.5060 4.9595 4.9595 5.1870 5.1870 5.2991 5.2991 6.4085 6.4085 7.9850 7.9850 8.9641 8.9641 9.6468 9.6468 10.1185 10.1185 k = 0.2093 0.1208 0.2836 ( 3304 PWs) bands (ev): -28.3569 -28.3569 -11.2133 -11.2133 -10.1241 -10.1241 -10.0387 -10.0387 -3.1346 -3.1346 -2.0865 -2.0865 3.0405 3.0405 3.3681 3.3681 4.8708 4.8708 5.2153 5.2153 5.2548 5.2548 6.3897 6.3897 7.9560 7.9560 8.8735 8.8735 9.5253 9.5253 10.0966 10.0966 k = 0.2209 0.1276 0.2836 ( 3316 PWs) bands (ev): -28.3564 -28.3564 -11.2154 -11.2154 -10.1260 -10.1260 -10.0424 -10.0424 -3.0966 -3.0966 -2.0451 -2.0451 2.9930 2.9930 3.2409 3.2409 4.7853 4.7853 5.1845 5.1845 5.2760 5.2760 6.3702 6.3702 7.9249 7.9249 8.7868 8.7868 9.4008 9.4008 10.0452 10.0452 k = 0.2326 0.1343 0.2836 ( 3312 PWs) bands (ev): -28.3560 -28.3560 -11.2175 -11.2175 -10.1281 -10.1281 -10.0459 -10.0459 -3.0568 -3.0568 -2.0024 -2.0024 2.9240 2.9240 3.1325 3.1325 4.7057 4.7057 5.1349 5.1349 5.3201 5.3201 6.3502 6.3502 7.8923 7.8923 8.7048 8.7048 9.2758 9.2758 9.9925 9.9925 k = 0.2442 0.1410 0.2836 ( 3316 PWs) bands (ev): -28.3555 -28.3555 -11.2197 -11.2197 -10.1305 -10.1305 -10.0491 -10.0491 -3.0155 -3.0155 -1.9586 -1.9586 2.8285 2.8285 3.0477 3.0477 4.6333 4.6333 5.0854 5.0854 5.3673 5.3673 6.3300 6.3300 7.8588 7.8588 8.6282 8.6282 9.1516 9.1516 9.9392 9.9392 k = 0.2558 0.1477 0.2836 ( 3314 PWs) bands (ev): -28.3550 -28.3550 -11.2220 -11.2220 -10.1330 -10.1330 -10.0521 -10.0521 -2.9726 -2.9726 -1.9140 -1.9140 2.7148 2.7148 2.9783 2.9783 4.5687 4.5687 5.0372 5.0372 5.4157 5.4157 6.3096 6.3096 7.8246 7.8246 8.5574 8.5574 9.0291 9.0291 9.8855 9.8855 k = 0.2674 0.1544 0.2836 ( 3318 PWs) bands (ev): -28.3545 -28.3545 -11.2242 -11.2242 -10.1358 -10.1358 -10.0548 -10.0548 -2.9283 -2.9283 -1.8687 -1.8687 2.5938 2.5938 2.9136 2.9136 4.5122 4.5122 4.9906 4.9906 5.4646 5.4646 6.2892 6.2892 7.7901 7.7901 8.4928 8.4928 8.9091 8.9091 9.8318 9.8318 k = 0.2791 0.1611 0.2836 ( 3324 PWs) bands (ev): -28.3540 -28.3540 -11.2265 -11.2265 -10.1387 -10.1387 -10.0572 -10.0572 -2.8826 -2.8826 -1.8231 -1.8231 2.4719 2.4719 2.8480 2.8480 4.4640 4.4640 4.9457 4.9457 5.5134 5.5134 6.2690 6.2690 7.7557 7.7557 8.4346 8.4346 8.7922 8.7922 9.7783 9.7783 k = 0.2907 0.1678 0.2836 ( 3324 PWs) bands (ev): -28.3536 -28.3536 -11.2287 -11.2287 -10.1419 -10.1419 -10.0593 -10.0593 -2.8357 -2.8357 -1.7773 -1.7773 2.3519 2.3519 2.7793 2.7793 4.4236 4.4236 4.9028 4.9028 5.5618 5.5618 6.2492 6.2492 7.7215 7.7215 8.3828 8.3828 8.6792 8.6792 9.7249 9.7249 k = 0.3023 0.1745 0.2836 ( 3316 PWs) bands (ev): -28.3531 -28.3531 -11.2310 -11.2310 -10.1451 -10.1451 -10.0612 -10.0612 -2.7878 -2.7878 -1.7317 -1.7317 2.2354 2.2354 2.7069 2.7069 4.3906 4.3906 4.8619 4.8619 5.6091 5.6091 6.2298 6.2298 7.6878 7.6878 8.3367 8.3367 8.5712 8.5712 9.6718 9.6718 k = 0.3140 0.1813 0.2836 ( 3316 PWs) bands (ev): -28.3527 -28.3527 -11.2332 -11.2332 -10.1484 -10.1484 -10.0628 -10.0628 -2.7391 -2.7391 -1.6866 -1.6866 2.1233 2.1233 2.6310 2.6310 4.3645 4.3645 4.8230 4.8230 5.6549 5.6549 6.2112 6.2112 7.6548 7.6548 8.2946 8.2946 8.4705 8.4705 9.6189 9.6189 k = 0.3256 0.1880 0.2836 ( 3320 PWs) bands (ev): -28.3522 -28.3522 -11.2353 -11.2353 -10.1518 -10.1518 -10.0641 -10.0641 -2.6897 -2.6897 -1.6424 -1.6424 2.0164 2.0164 2.5521 2.5521 4.3444 4.3444 4.7862 4.7862 5.6990 5.6990 6.1933 6.1933 7.6229 7.6229 8.2509 8.2509 8.3832 8.3832 9.5664 9.5664 k = 0.3372 0.1947 0.2836 ( 3326 PWs) bands (ev): -28.3518 -28.3518 -11.2375 -11.2375 -10.1551 -10.1551 -10.0653 -10.0653 -2.6398 -2.6398 -1.5995 -1.5995 1.9154 1.9154 2.4709 2.4709 4.3295 4.3295 4.7516 4.7516 5.7407 5.7407 6.1764 6.1764 7.5921 7.5921 8.1935 8.1935 8.3214 8.3214 9.5142 9.5142 k = 0.3488 0.2014 0.2836 ( 3322 PWs) bands (ev): -28.3514 -28.3514 -11.2395 -11.2395 -10.1584 -10.1584 -10.0662 -10.0662 -2.5898 -2.5898 -1.5583 -1.5583 1.8209 1.8209 2.3883 2.3883 4.3192 4.3192 4.7193 4.7193 5.7799 5.7799 6.1607 6.1607 7.5627 7.5627 8.1187 8.1187 8.2892 8.2892 9.4622 9.4622 k = 0.3605 0.2081 0.2836 ( 3318 PWs) bands (ev): -28.3511 -28.3511 -11.2414 -11.2414 -10.1616 -10.1616 -10.0670 -10.0670 -2.5400 -2.5400 -1.5191 -1.5191 1.7335 1.7335 2.3051 2.3051 4.3126 4.3126 4.6892 4.6892 5.8161 5.8161 6.1463 6.1463 7.5350 7.5350 8.0374 8.0374 8.2757 8.2757 9.4105 9.4105 k = 0.3721 0.2148 0.2836 ( 3310 PWs) bands (ev): -28.3507 -28.3507 -11.2433 -11.2433 -10.1647 -10.1647 -10.0677 -10.0677 -2.4908 -2.4908 -1.4825 -1.4825 1.6536 1.6536 2.2220 2.2220 4.3090 4.3090 4.6615 4.6615 5.8490 5.8490 6.1334 6.1334 7.5091 7.5091 7.9567 7.9567 8.2738 8.2738 9.3591 9.3591 k = 0.3837 0.2215 0.2836 ( 3326 PWs) bands (ev): -28.3504 -28.3504 -11.2450 -11.2450 -10.1676 -10.1676 -10.0682 -10.0682 -2.4425 -2.4425 -1.4488 -1.4488 1.5819 1.5819 2.1399 2.1399 4.3078 4.3078 4.6361 4.6361 5.8783 5.8783 6.1224 6.1224 7.4851 7.4851 7.8795 7.8795 8.2803 8.2803 9.3080 9.3080 k = 0.3953 0.2283 0.2836 ( 3326 PWs) bands (ev): -28.3501 -28.3501 -11.2466 -11.2466 -10.1703 -10.1703 -10.0687 -10.0687 -2.3956 -2.3956 -1.4184 -1.4184 1.5189 1.5189 2.0596 2.0596 4.3085 4.3085 4.6132 4.6132 5.9037 5.9037 6.1134 6.1134 7.4632 7.4632 7.8073 7.8073 8.2939 8.2939 9.2573 9.2573 k = 0.4070 0.2350 0.2836 ( 3324 PWs) bands (ev): -28.3498 -28.3498 -11.2481 -11.2481 -10.1728 -10.1728 -10.0690 -10.0690 -2.3507 -2.3507 -1.3916 -1.3916 1.4648 1.4648 1.9819 1.9819 4.3104 4.3104 4.5926 4.5926 5.9249 5.9249 6.1067 6.1067 7.4435 7.4435 7.7408 7.7408 8.3133 8.3133 9.2071 9.2071 k = 0.4186 0.2417 0.2836 ( 3326 PWs) bands (ev): -28.3495 -28.3495 -11.2494 -11.2494 -10.1751 -10.1751 -10.0693 -10.0693 -2.3085 -2.3085 -1.3686 -1.3686 1.4200 1.4200 1.9078 1.9078 4.3131 4.3131 4.5745 4.5745 5.9418 5.9418 6.1026 6.1026 7.4260 7.4260 7.6805 7.6805 8.3375 8.3375 9.1577 9.1577 k = 0.4302 0.2484 0.2836 ( 3322 PWs) bands (ev): -28.3493 -28.3493 -11.2506 -11.2506 -10.1771 -10.1771 -10.0695 -10.0695 -2.2696 -2.2696 -1.3493 -1.3493 1.3844 1.3844 1.8382 1.8382 4.3163 4.3163 4.5588 4.5588 5.9545 5.9545 6.1011 6.1011 7.4108 7.4108 7.6270 7.6270 8.3655 8.3655 9.1096 9.1096 k = 0.4419 0.2551 0.2836 ( 3328 PWs) bands (ev): -28.3491 -28.3491 -11.2516 -11.2516 -10.1788 -10.1788 -10.0697 -10.0697 -2.2347 -2.2347 -1.3338 -1.3338 1.3579 1.3579 1.7743 1.7743 4.3195 4.3195 4.5456 4.5456 5.9632 5.9632 6.1017 6.1017 7.3980 7.3980 7.5808 7.5808 8.3958 8.3958 9.0635 9.0635 k = 0.4535 0.2618 0.2836 ( 3328 PWs) bands (ev): -28.3490 -28.3490 -11.2524 -11.2524 -10.1802 -10.1802 -10.0698 -10.0698 -2.2048 -2.2048 -1.3219 -1.3219 1.3399 1.3399 1.7174 1.7174 4.3225 4.3225 4.5348 4.5348 5.9688 5.9688 6.1038 6.1038 7.3875 7.3875 7.5422 7.5422 8.4268 8.4268 9.0203 9.0203 k = 0.4651 0.2685 0.2836 ( 3320 PWs) bands (ev): -28.3489 -28.3489 -11.2531 -11.2531 -10.1813 -10.1813 -10.0699 -10.0699 -2.1804 -2.1804 -1.3132 -1.3132 1.3291 1.3291 1.6693 1.6693 4.3251 4.3251 4.5264 4.5264 5.9720 5.9720 6.1066 6.1066 7.3794 7.3794 7.5117 7.5117 8.4564 8.4564 8.9819 8.9819 k = 0.4767 0.2752 0.2836 ( 3316 PWs) bands (ev): -28.3488 -28.3488 -11.2536 -11.2536 -10.1822 -10.1822 -10.0700 -10.0700 -2.1624 -2.1624 -1.3073 -1.3073 1.3240 1.3240 1.6320 1.6320 4.3270 4.3270 4.5205 4.5205 5.9737 5.9737 6.1091 6.1091 7.3737 7.3737 7.4897 7.4897 8.4816 8.4816 8.9507 8.9507 k = 0.4884 0.2820 0.2836 ( 3320 PWs) bands (ev): -28.3487 -28.3487 -11.2539 -11.2539 -10.1826 -10.1826 -10.0700 -10.0700 -2.1514 -2.1514 -1.3040 -1.3040 1.3224 1.3224 1.6081 1.6081 4.3282 4.3282 4.5169 4.5169 5.9745 5.9745 6.1110 6.1110 7.3702 7.3702 7.4763 7.4763 8.4990 8.4990 8.9298 8.9298 k = 0.5000 0.2887 0.2836 ( 3316 PWs) bands (ev): -28.3487 -28.3487 -11.2540 -11.2540 -10.1828 -10.1828 -10.0700 -10.0700 -2.1477 -2.1477 -1.3029 -1.3029 1.3221 1.3221 1.5999 1.5999 4.3286 4.3286 4.5157 4.5157 5.9747 5.9747 6.1116 6.1116 7.3691 7.3691 7.4718 7.4718 8.5052 8.5052 8.9224 8.9224 k = 0.5000 0.2887 0.2836 ( 3316 PWs) bands (ev): -28.3487 -28.3487 -11.2540 -11.2540 -10.1828 -10.1828 -10.0700 -10.0700 -2.1477 -2.1477 -1.3029 -1.3029 1.3221 1.3221 1.5999 1.5999 4.3286 4.3286 4.5157 4.5157 5.9747 5.9747 6.1116 6.1116 7.3691 7.3691 7.4718 7.4718 8.5052 8.5052 8.9224 8.9224 k = 0.4933 0.3002 0.2836 ( 3316 PWs) bands (ev): -28.3487 -28.3487 -11.2540 -11.2540 -10.1827 -10.1827 -10.0702 -10.0702 -2.1465 -2.1465 -1.3029 -1.3029 1.3228 1.3228 1.6007 1.6007 4.3294 4.3294 4.5070 4.5070 5.9662 5.9662 6.1040 6.1040 7.3765 7.3765 7.4848 7.4848 8.5043 8.5043 8.9338 8.9338 k = 0.4867 0.3118 0.2836 ( 3320 PWs) bands (ev): -28.3487 -28.3487 -11.2540 -11.2540 -10.1825 -10.1825 -10.0706 -10.0706 -2.1432 -2.1432 -1.3031 -1.3031 1.3250 1.3250 1.6032 1.6032 4.3314 4.3314 4.4817 4.4817 5.9389 5.9389 6.0845 6.0845 7.3976 7.3976 7.5231 7.5231 8.5014 8.5014 8.9677 8.9677 k = 0.4800 0.3233 0.2836 ( 3324 PWs) bands (ev): -28.3486 -28.3486 -11.2540 -11.2540 -10.1822 -10.1822 -10.0715 -10.0715 -2.1375 -2.1375 -1.3034 -1.3034 1.3285 1.3285 1.6073 1.6073 4.3336 4.3336 4.4421 4.4421 5.8898 5.8898 6.0599 6.0599 7.4296 7.4296 7.5854 7.5854 8.4968 8.4968 9.0233 9.0233 k = 0.4733 0.3349 0.2836 ( 3320 PWs) bands (ev): -28.3486 -28.3486 -11.2541 -11.2541 -10.1817 -10.1817 -10.0726 -10.0726 -2.1296 -2.1296 -1.3038 -1.3038 1.3335 1.3335 1.6130 1.6130 4.3303 4.3303 4.3963 4.3963 5.8194 5.8194 6.0345 6.0345 7.4689 7.4689 7.6693 7.6693 8.4907 8.4907 9.0994 9.0994 k = 0.4667 0.3464 0.2836 ( 3324 PWs) bands (ev): -28.3486 -28.3486 -11.2542 -11.2542 -10.1810 -10.1810 -10.0740 -10.0740 -2.1196 -2.1196 -1.3045 -1.3045 1.3398 1.3398 1.6201 1.6201 4.2951 4.2951 4.3728 4.3728 5.7322 5.7322 6.0085 6.0085 7.5128 7.5128 7.7723 7.7723 8.4835 8.4835 9.1940 9.1940 k = 0.4600 0.3580 0.2836 ( 3316 PWs) bands (ev): -28.3485 -28.3485 -11.2543 -11.2543 -10.1803 -10.1803 -10.0757 -10.0757 -2.1073 -2.1073 -1.3054 -1.3054 1.3474 1.3474 1.6285 1.6285 4.2267 4.2267 4.3753 4.3753 5.6338 5.6338 5.9807 5.9807 7.5589 7.5589 7.8916 7.8916 8.4755 8.4755 9.3053 9.3053 k = 0.4533 0.3695 0.2836 ( 3316 PWs) bands (ev): -28.3484 -28.3484 -11.2545 -11.2545 -10.1794 -10.1794 -10.0776 -10.0776 -2.0929 -2.0929 -1.3068 -1.3068 1.3563 1.3563 1.6382 1.6382 4.1465 4.1465 4.3847 4.3847 5.5283 5.5283 5.9507 5.9507 7.6062 7.6062 8.0238 8.0238 8.4680 8.4680 9.4309 9.4309 k = 0.4467 0.3811 0.2836 ( 3316 PWs) bands (ev): -28.3484 -28.3484 -11.2546 -11.2546 -10.1784 -10.1784 -10.0798 -10.0798 -2.0763 -2.0763 -1.3086 -1.3086 1.3664 1.3664 1.6488 1.6488 4.0608 4.0608 4.3965 4.3965 5.4194 5.4194 5.9179 5.9179 7.6539 7.6539 8.1643 8.1643 8.4635 8.4635 9.5687 9.5687 k = 0.4400 0.3926 0.2836 ( 3320 PWs) bands (ev): -28.3483 -28.3483 -11.2548 -11.2548 -10.1773 -10.1773 -10.0823 -10.0823 -2.0577 -2.0577 -1.3110 -1.3110 1.3776 1.3776 1.6601 1.6601 3.9723 3.9723 4.4094 4.4094 5.3099 5.3099 5.8824 5.8824 7.7018 7.7018 8.2993 8.2993 8.4742 8.4742 9.7163 9.7163 k = 0.4333 0.4041 0.2836 ( 3320 PWs) bands (ev): -28.3482 -28.3482 -11.2550 -11.2550 -10.1761 -10.1761 -10.0848 -10.0848 -2.0371 -2.0371 -1.3141 -1.3141 1.3899 1.3899 1.6720 1.6720 3.8828 3.8828 4.4221 4.4221 5.2027 5.2027 5.8443 5.8443 7.7498 7.7498 8.3751 8.3751 8.5519 8.5519 9.8717 9.8717 k = 0.4267 0.4157 0.2836 ( 3318 PWs) bands (ev): -28.3481 -28.3481 -11.2552 -11.2552 -10.1748 -10.1748 -10.0876 -10.0876 -2.0145 -2.0145 -1.3182 -1.3182 1.4033 1.4033 1.6840 1.6840 3.7940 3.7940 4.4331 4.4331 5.1006 5.1006 5.8038 5.8038 7.7977 7.7977 8.3856 8.3856 8.7014 8.7014 10.0326 10.0326 k = 0.4200 0.4272 0.2836 ( 3326 PWs) bands (ev): -28.3480 -28.3480 -11.2554 -11.2554 -10.1734 -10.1734 -10.0905 -10.0905 -1.9900 -1.9900 -1.3232 -1.3232 1.4175 1.4175 1.6959 1.6959 3.7072 3.7072 4.4402 4.4402 5.0073 5.0073 5.7610 5.7610 7.8456 7.8456 8.3799 8.3799 8.8717 8.8717 10.1968 10.1968 k = 0.4133 0.4388 0.2836 ( 3330 PWs) bands (ev): -28.3479 -28.3479 -11.2557 -11.2557 -10.1720 -10.1720 -10.0934 -10.0934 -1.9638 -1.9638 -1.3295 -1.3295 1.4325 1.4325 1.7072 1.7072 3.6233 3.6233 4.4395 4.4395 4.9275 4.9275 5.7164 5.7164 7.8934 7.8934 8.3705 8.3705 9.0488 9.0488 10.3590 10.3590 k = 0.4067 0.4503 0.2836 ( 3324 PWs) bands (ev): -28.3478 -28.3478 -11.2559 -11.2559 -10.1705 -10.1705 -10.0964 -10.0964 -1.9358 -1.9358 -1.3371 -1.3371 1.4482 1.4482 1.7176 1.7176 3.5434 3.5434 4.4262 4.4262 4.8671 4.8671 5.6700 5.6700 7.9406 7.9406 8.3599 8.3599 9.2278 9.2278 10.4373 10.4373 k = 0.4000 0.4619 0.2836 ( 3332 PWs) bands (ev): -28.3477 -28.3477 -11.2562 -11.2562 -10.1690 -10.1690 -10.0994 -10.0994 -1.9063 -1.9063 -1.3463 -1.3463 1.4645 1.4645 1.7265 1.7265 3.4683 3.4683 4.3969 4.3969 4.8306 4.8306 5.6223 5.6223 7.9871 7.9871 8.3490 8.3490 9.4047 9.4047 10.4902 10.4902 k = 0.3933 0.4734 0.2836 ( 3328 PWs) bands (ev): -28.3476 -28.3476 -11.2564 -11.2564 -10.1675 -10.1675 -10.1024 -10.1024 -1.8753 -1.8753 -1.3573 -1.3573 1.4814 1.4814 1.7335 1.7335 3.3986 3.3986 4.3526 4.3526 4.8175 4.8175 5.5733 5.5733 8.0324 8.0324 8.3384 8.3384 9.5748 9.5748 10.5504 10.5504 k = 0.3867 0.4850 0.2836 ( 3332 PWs) bands (ev): -28.3475 -28.3475 -11.2567 -11.2567 -10.1660 -10.1660 -10.1052 -10.1052 -1.8429 -1.8429 -1.3701 -1.3701 1.4987 1.4987 1.7382 1.7382 3.3351 3.3351 4.2991 4.2991 4.8231 4.8231 5.5235 5.5235 8.0758 8.0758 8.3283 8.3283 9.7321 9.7321 10.6229 10.6229 k = 0.3800 0.4965 0.2836 ( 3336 PWs) bands (ev): -28.3474 -28.3474 -11.2570 -11.2570 -10.1646 -10.1646 -10.1079 -10.1079 -1.8094 -1.8094 -1.3852 -1.3852 1.5165 1.5165 1.7400 1.7400 3.2782 3.2782 4.2428 4.2428 4.8416 4.8416 5.4731 5.4731 8.1168 8.1168 8.3188 8.3188 9.8696 9.8696 10.7138 10.7138 k = 0.3733 0.5081 0.2836 ( 3336 PWs) bands (ev): -28.3473 -28.3473 -11.2572 -11.2572 -10.1632 -10.1632 -10.1104 -10.1104 -1.7749 -1.7749 -1.4024 -1.4024 1.5346 1.5346 1.7386 1.7386 3.2284 3.2284 4.1886 4.1886 4.8689 4.8689 5.4222 5.4222 8.1545 8.1545 8.3103 8.3103 9.9811 9.9811 10.8276 10.8276 k = 0.3667 0.5196 0.2836 ( 3340 PWs) bands (ev): -28.3473 -28.3473 -11.2574 -11.2574 -10.1620 -10.1620 -10.1127 -10.1127 -1.7397 -1.7397 -1.4221 -1.4221 1.5531 1.5531 1.7337 1.7337 3.1860 3.1860 4.1396 4.1396 4.9023 4.9023 5.3712 5.3712 8.1881 8.1881 8.3029 8.3029 10.0644 10.0644 10.9653 10.9653 k = 0.3600 0.5312 0.2836 ( 3336 PWs) bands (ev): -28.3472 -28.3472 -11.2576 -11.2576 -10.1610 -10.1610 -10.1146 -10.1146 -1.7039 -1.7039 -1.4444 -1.4444 1.5720 1.5720 1.7250 1.7250 3.1513 3.1513 4.0979 4.0979 4.9401 4.9401 5.3202 5.3202 8.2167 8.2167 8.2970 8.2970 10.1223 10.1223 11.1213 11.1213 k = 0.3533 0.5427 0.2836 ( 3348 PWs) bands (ev): -28.3471 -28.3471 -11.2578 -11.2578 -10.1601 -10.1601 -10.1161 -10.1161 -1.6678 -1.6678 -1.4694 -1.4694 1.5915 1.5915 1.7127 1.7127 3.1244 3.1244 4.0647 4.0647 4.9814 4.9814 5.2694 5.2694 8.2390 8.2390 8.2930 8.2930 10.1598 10.1598 11.1937 11.1937 k = 0.3467 0.5543 0.2836 ( 3358 PWs) bands (ev): -28.3471 -28.3471 -11.2579 -11.2579 -10.1595 -10.1595 -10.1172 -10.1172 -1.6317 -1.6317 -1.4970 -1.4970 1.6116 1.6116 1.6967 1.6967 3.1054 3.1054 4.0407 4.0407 5.0253 5.0253 5.2190 5.2190 8.2537 8.2537 8.2917 8.2917 10.1822 10.1822 11.1908 11.1908 k = 0.3400 0.5658 0.2836 ( 3354 PWs) bands (ev): -28.3471 -28.3471 -11.2580 -11.2580 -10.1592 -10.1592 -10.1179 -10.1179 -1.5959 -1.5959 -1.5275 -1.5275 1.6324 1.6324 1.6779 1.6779 3.0941 3.0941 4.0263 4.0263 5.0713 5.0713 5.1694 5.1694 8.2607 8.2607 8.2929 8.2929 10.1934 10.1934 11.1871 11.1871 k = 0.3333 0.5774 0.2836 ( 3354 PWs) bands (ev): -28.3471 -28.3471 -11.2580 -11.2580 -10.1591 -10.1591 -10.1181 -10.1181 -1.5629 -1.5629 -1.5587 -1.5587 1.6496 1.6496 1.6611 1.6611 3.0903 3.0903 4.0216 4.0216 5.1127 5.1127 5.1269 5.1269 8.2624 8.2624 8.2939 8.2939 10.1967 10.1967 11.1857 11.1857 k = 0.3333 0.5774 0.2836 ( 3354 PWs) bands (ev): -28.3471 -28.3471 -11.2580 -11.2580 -10.1591 -10.1591 -10.1181 -10.1181 -1.5629 -1.5629 -1.5587 -1.5587 1.6496 1.6496 1.6611 1.6611 3.0903 3.0903 4.0216 4.0216 5.1127 5.1127 5.1269 5.1269 8.2624 8.2624 8.2939 8.2939 10.1967 10.1967 11.1857 11.1857 k = 0.3267 0.5658 0.2836 ( 3354 PWs) bands (ev): -28.3471 -28.3471 -11.2580 -11.2580 -10.1592 -10.1592 -10.1179 -10.1179 -1.5968 -1.5968 -1.5267 -1.5267 1.6310 1.6310 1.6796 1.6796 3.0940 3.0940 4.0262 4.0262 5.0710 5.0710 5.1696 5.1696 8.2611 8.2611 8.2926 8.2926 10.1941 10.1941 11.1870 11.1870 k = 0.3200 0.5543 0.2836 ( 3354 PWs) bands (ev): -28.3471 -28.3471 -11.2579 -11.2579 -10.1594 -10.1594 -10.1173 -10.1173 -1.6354 -1.6354 -1.4942 -1.4942 1.6068 1.6068 1.7045 1.7045 3.1046 3.1046 4.0399 4.0399 5.0240 5.0240 5.2197 5.2197 8.2563 8.2563 8.2895 8.2895 10.1873 10.1873 11.1894 11.1894 k = 0.3133 0.5427 0.2836 ( 3350 PWs) bands (ev): -28.3471 -28.3471 -11.2577 -11.2577 -10.1598 -10.1598 -10.1164 -10.1164 -1.6767 -1.6767 -1.4637 -1.4637 1.5825 1.5825 1.7315 1.7315 3.1220 3.1220 4.0621 4.0621 4.9780 4.9780 5.2706 5.2706 8.2455 8.2455 8.2880 8.2880 10.1778 10.1778 11.1891 11.1891 k = 0.3067 0.5312 0.2836 ( 3350 PWs) bands (ev): -28.3472 -28.3472 -11.2574 -11.2574 -10.1602 -10.1602 -10.1151 -10.1151 -1.7203 -1.7203 -1.4356 -1.4356 1.5593 1.5593 1.7606 1.7606 3.1456 3.1456 4.0922 4.0922 4.9333 4.9333 5.3218 5.3218 8.2276 8.2276 8.2897 8.2897 10.1665 10.1665 11.1766 11.1766 k = 0.3000 0.5196 0.2836 ( 3344 PWs) bands (ev): -28.3473 -28.3473 -11.2571 -11.2571 -10.1605 -10.1605 -10.1137 -10.1137 -1.7662 -1.7662 -1.4105 -1.4105 1.5385 1.5385 1.7921 1.7921 3.1751 3.1751 4.1296 4.1296 4.8899 4.8899 5.3728 5.3728 8.2039 8.2039 8.2944 8.2944 10.1542 10.1542 11.1283 11.1283 k = 0.2933 0.5081 0.2836 ( 3342 PWs) bands (ev): -28.3474 -28.3474 -11.2566 -11.2566 -10.1608 -10.1608 -10.1121 -10.1121 -1.8142 -1.8142 -1.3887 -1.3887 1.5211 1.5211 1.8260 1.8260 3.2101 3.2101 4.1736 4.1736 4.8480 4.8480 5.4231 5.4231 8.1760 8.1760 8.3016 8.3016 10.1418 10.1418 11.0390 11.0390 k = 0.2867 0.4965 0.2836 ( 3342 PWs) bands (ev): -28.3475 -28.3475 -11.2561 -11.2561 -10.1610 -10.1610 -10.1103 -10.1103 -1.8640 -1.8640 -1.3709 -1.3709 1.5082 1.5082 1.8625 1.8625 3.2502 3.2502 4.2237 4.2237 4.8078 4.8078 5.4722 5.4722 8.1456 8.1456 8.3111 8.3111 10.1298 10.1298 10.9370 10.9370 k = 0.2800 0.4850 0.2836 ( 3342 PWs) bands (ev): -28.3477 -28.3477 -11.2554 -11.2554 -10.1610 -10.1610 -10.1084 -10.1084 -1.9155 -1.9155 -1.3575 -1.3575 1.5008 1.5008 1.9017 1.9017 3.2951 3.2951 4.2792 4.2792 4.7694 4.7694 5.5195 5.5195 8.1140 8.1140 8.3227 8.3227 10.1188 10.1188 10.8335 10.8335 k = 0.2733 0.4734 0.2836 ( 3338 PWs) bands (ev): -28.3479 -28.3479 -11.2547 -11.2547 -10.1609 -10.1609 -10.1064 -10.1064 -1.9684 -1.9684 -1.3487 -1.3487 1.4996 1.4996 1.9435 1.9435 3.3444 3.3444 4.3396 4.3396 4.7329 4.7329 5.5644 5.5644 8.0826 8.0826 8.3365 8.3365 10.1091 10.1091 10.7312 10.7312 k = 0.2667 0.4619 0.2836 ( 3338 PWs) bands (ev): -28.3481 -28.3481 -11.2538 -11.2538 -10.1605 -10.1605 -10.1043 -10.1043 -2.0225 -2.0225 -1.3450 -1.3450 1.5055 1.5055 1.9880 1.9880 3.3977 3.3977 4.4043 4.4043 4.6986 4.6986 5.6061 5.6061 8.0527 8.0527 8.3526 8.3526 10.1011 10.1011 10.6311 10.6311 k = 0.2600 0.4503 0.2836 ( 3342 PWs) bands (ev): -28.3483 -28.3483 -11.2528 -11.2528 -10.1600 -10.1600 -10.1022 -10.1022 -2.0775 -2.0775 -1.3464 -1.3464 1.5190 1.5190 2.0351 2.0351 3.4548 3.4548 4.4724 4.4724 4.6669 4.6669 5.6439 5.6439 8.0258 8.0258 8.3709 8.3709 10.0950 10.0950 10.5337 10.5337 k = 0.2533 0.4388 0.2836 ( 3334 PWs) bands (ev): -28.3486 -28.3486 -11.2516 -11.2516 -10.1592 -10.1592 -10.1001 -10.1001 -2.1333 -2.1333 -1.3531 -1.3531 1.5404 1.5404 2.0845 2.0845 3.5155 3.5155 4.5422 4.5422 4.6393 4.6393 5.6771 5.6771 8.0030 8.0030 8.3915 8.3915 10.0911 10.0911 10.4393 10.4393 k = 0.2467 0.4272 0.2836 ( 3330 PWs) bands (ev): -28.3488 -28.3488 -11.2504 -11.2504 -10.1583 -10.1583 -10.0979 -10.0979 -2.1895 -2.1895 -1.3649 -1.3649 1.5701 1.5701 2.1363 2.1363 3.5793 3.5793 4.5911 4.5911 4.6381 4.6381 5.7049 5.7049 7.9856 7.9856 8.4145 8.4145 10.0894 10.0894 10.3482 10.3482 k = 0.2400 0.4157 0.2836 ( 3326 PWs) bands (ev): -28.3491 -28.3491 -11.2490 -11.2490 -10.1571 -10.1571 -10.0956 -10.0956 -2.2461 -2.2461 -1.3817 -1.3817 1.6080 1.6080 2.1901 2.1901 3.6462 3.6462 4.5770 4.5770 4.7051 4.7051 5.7266 5.7266 7.9745 7.9745 8.4399 8.4399 10.0899 10.0899 10.2606 10.2606 k = 0.2333 0.4041 0.2836 ( 3318 PWs) bands (ev): -28.3495 -28.3495 -11.2476 -11.2476 -10.1558 -10.1558 -10.0933 -10.0933 -2.3028 -2.3028 -1.4033 -1.4033 1.6542 1.6542 2.2458 2.2458 3.7159 3.7159 4.5563 4.5563 4.7839 4.7839 5.7417 5.7417 7.9706 7.9706 8.4677 8.4677 10.0925 10.0925 10.1769 10.1769 k = 0.2267 0.3926 0.2836 ( 3318 PWs) bands (ev): -28.3498 -28.3498 -11.2460 -11.2460 -10.1543 -10.1543 -10.0910 -10.0910 -2.3594 -2.3594 -1.4292 -1.4292 1.7085 1.7085 2.3030 2.3030 3.7881 3.7881 4.5376 4.5376 4.8656 4.8656 5.7498 5.7498 7.9746 7.9746 8.4981 8.4981 10.0932 10.0932 10.1008 10.1008 k = 0.2200 0.3811 0.2836 ( 3318 PWs) bands (ev): -28.3502 -28.3502 -11.2443 -11.2443 -10.1526 -10.1526 -10.0886 -10.0886 -2.4157 -2.4157 -1.4591 -1.4591 1.7707 1.7707 2.3614 2.3614 3.8628 3.8628 4.5218 4.5218 4.9492 4.9492 5.7507 5.7507 7.9866 7.9866 8.5311 8.5311 10.0212 10.0212 10.1028 10.1028 k = 0.2133 0.3695 0.2836 ( 3318 PWs) bands (ev): -28.3505 -28.3505 -11.2425 -11.2425 -10.1507 -10.1507 -10.0862 -10.0862 -2.4715 -2.4715 -1.4925 -1.4925 1.8404 1.8404 2.4207 2.4207 3.9396 3.9396 4.5096 4.5096 5.0340 5.0340 5.7444 5.7444 8.0067 8.0067 8.5666 8.5666 9.9503 9.9503 10.1081 10.1081 k = 0.2067 0.3580 0.2836 ( 3326 PWs) bands (ev): -28.3509 -28.3509 -11.2407 -11.2407 -10.1487 -10.1487 -10.0837 -10.0837 -2.5268 -2.5268 -1.5289 -1.5289 1.9172 1.9172 2.4804 2.4804 4.0184 4.0184 4.5013 4.5013 5.1195 5.1195 5.7313 5.7313 8.0345 8.0345 8.6047 8.6047 9.8842 9.8842 10.1114 10.1114 k = 0.2000 0.3464 0.2836 ( 3322 PWs) bands (ev): -28.3513 -28.3513 -11.2387 -11.2387 -10.1467 -10.1467 -10.0811 -10.0811 -2.5813 -2.5813 -1.5679 -1.5679 2.0009 2.0009 2.5401 2.5401 4.0990 4.0990 4.4973 4.4973 5.2053 5.2053 5.7120 5.7120 8.0694 8.0694 8.6455 8.6455 9.8232 9.8232 10.1090 10.1090 k = 0.1933 0.3349 0.2836 ( 3318 PWs) bands (ev): -28.3518 -28.3518 -11.2367 -11.2367 -10.1445 -10.1445 -10.0784 -10.0784 -2.6350 -2.6350 -1.6090 -1.6090 2.0910 2.0910 2.5992 2.5992 4.1811 4.1811 4.4981 4.4981 5.2907 5.2907 5.6871 5.6871 8.1104 8.1104 8.6887 8.6887 9.7679 9.7679 10.0938 10.0938 k = 0.1867 0.3233 0.2836 ( 3320 PWs) bands (ev): -28.3522 -28.3522 -11.2346 -11.2346 -10.1423 -10.1423 -10.0755 -10.0755 -2.6877 -2.6877 -1.6517 -1.6517 2.1871 2.1871 2.6573 2.6573 4.2645 4.2645 4.5043 4.5043 5.3749 5.3749 5.6580 5.6580 8.1563 8.1563 8.7345 8.7345 9.7184 9.7184 10.0388 10.0388 k = 0.1800 0.3118 0.2836 ( 3328 PWs) bands (ev): -28.3527 -28.3527 -11.2325 -11.2325 -10.1400 -10.1400 -10.0726 -10.0726 -2.7392 -2.7392 -1.6956 -1.6956 2.2889 2.2889 2.7137 2.7137 4.3486 4.3486 4.5168 4.5168 5.4553 5.4553 5.6274 5.6274 8.2056 8.2056 8.7827 8.7827 9.6752 9.6752 9.9811 9.9811 k = 0.1733 0.3002 0.2836 ( 3324 PWs) bands (ev): -28.3531 -28.3531 -11.2303 -11.2303 -10.1378 -10.1378 -10.0695 -10.0695 -2.7895 -2.7895 -1.7404 -1.7404 2.3961 2.3961 2.7681 2.7681 4.4318 4.4318 4.5372 4.5372 5.5188 5.5188 5.6090 5.6090 8.2566 8.2566 8.8330 8.8330 9.6388 9.6388 9.9298 9.9298 k = 0.1667 0.2887 0.2836 ( 3316 PWs) bands (ev): -28.3536 -28.3536 -11.2281 -11.2281 -10.1356 -10.1356 -10.0663 -10.0663 -2.8386 -2.8386 -1.7856 -1.7856 2.5082 2.5082 2.8197 2.8197 4.5086 4.5086 4.5716 4.5716 5.5183 5.5183 5.6499 5.6499 8.3075 8.3075 8.8852 8.8852 9.6093 9.6093 9.8864 9.8864 k = 0.1600 0.2771 0.2836 ( 3320 PWs) bands (ev): -28.3541 -28.3541 -11.2259 -11.2259 -10.1335 -10.1335 -10.0629 -10.0629 -2.8862 -2.8862 -1.8310 -1.8310 2.6250 2.6250 2.8682 2.8682 4.5648 4.5648 4.6340 4.6340 5.4822 5.4822 5.7221 5.7221 8.3561 8.3561 8.9388 8.9388 9.5869 9.5869 9.8526 9.8526 k = 0.1533 0.2656 0.2836 ( 3320 PWs) bands (ev): -28.3546 -28.3546 -11.2237 -11.2237 -10.1314 -10.1314 -10.0594 -10.0594 -2.9323 -2.9323 -1.8762 -1.8762 2.7461 2.7461 2.9132 2.9132 4.6091 4.6091 4.7161 4.7161 5.4392 5.4392 5.7972 5.7972 8.4003 8.4003 8.9930 8.9930 9.5716 9.5716 9.8298 9.8298 k = 0.1467 0.2540 0.2836 ( 3316 PWs) bands (ev): -28.3550 -28.3550 -11.2215 -11.2215 -10.1294 -10.1294 -10.0557 -10.0557 -2.9769 -2.9769 -1.9211 -1.9211 2.8707 2.8707 2.9547 2.9547 4.6557 4.6557 4.8036 4.8036 5.3941 5.3941 5.8707 5.8707 8.4380 8.4380 9.0468 9.0468 9.5631 9.5631 9.7939 9.7940 k = 0.1400 0.2425 0.2836 ( 3312 PWs) bands (ev): -28.3555 -28.3555 -11.2193 -11.2193 -10.1276 -10.1276 -10.0518 -10.0518 -3.0199 -3.0199 -1.9652 -1.9652 2.9835 2.9835 3.0078 3.0078 4.7079 4.7079 4.8928 4.8928 5.3481 5.3481 5.9413 5.9413 8.4672 8.4672 9.0982 9.0982 9.5610 9.5610 9.7551 9.7551 k = 0.1333 0.2309 0.2836 ( 3316 PWs) bands (ev): -28.3560 -28.3560 -11.2172 -11.2172 -10.1259 -10.1259 -10.0479 -10.0479 -3.0612 -3.0612 -2.0085 -2.0085 3.0216 3.0216 3.1349 3.1349 4.7665 4.7665 4.9828 4.9828 5.3024 5.3024 6.0084 6.0084 8.4867 8.4867 9.1446 9.1446 9.5653 9.5653 9.7253 9.7253 k = 0.1267 0.2194 0.2836 ( 3316 PWs) bands (ev): -28.3565 -28.3565 -11.2150 -11.2150 -10.1243 -10.1243 -10.0438 -10.0438 -3.1008 -3.1008 -2.0507 -2.0507 3.0505 3.0505 3.2702 3.2702 4.8312 4.8312 5.0727 5.0727 5.2577 5.2577 6.0715 6.0715 8.4957 8.4957 9.1821 9.1821 9.5760 9.5760 9.7085 9.7085 k = 0.1200 0.2078 0.2836 ( 3320 PWs) bands (ev): -28.3569 -28.3569 -11.2130 -11.2130 -10.1228 -10.1228 -10.0396 -10.0396 -3.1386 -3.1386 -2.0916 -2.0916 3.0752 3.0752 3.4085 3.4085 4.9018 4.9018 5.1598 5.1598 5.2172 5.2172 6.1303 6.1303 8.4941 8.4941 9.2066 9.2066 9.5937 9.5937 9.7088 9.7088 k = 0.1133 0.1963 0.2836 ( 3320 PWs) bands (ev): -28.3574 -28.3574 -11.2110 -11.2110 -10.1215 -10.1215 -10.0354 -10.0354 -3.1745 -3.1745 -2.1311 -2.1311 3.0962 3.0962 3.5493 3.5493 4.9773 4.9773 5.1683 5.1683 5.2577 5.2577 6.1845 6.1845 8.4822 8.4822 9.2154 9.2154 9.6187 9.6187 9.7283 9.7283 k = 0.1067 0.1848 0.2836 ( 3322 PWs) bands (ev): -28.3578 -28.3578 -11.2091 -11.2091 -10.1203 -10.1203 -10.0312 -10.0312 -3.2086 -3.2086 -2.1690 -2.1690 3.1138 3.1138 3.6917 3.6917 5.0547 5.0547 5.1339 5.1339 5.3460 5.3460 6.2340 6.2340 8.4607 8.4607 9.2095 9.2095 9.6511 9.6511 9.7651 9.7651 k = 0.1000 0.1732 0.2836 ( 3320 PWs) bands (ev): -28.3583 -28.3583 -11.2072 -11.2072 -10.1192 -10.1192 -10.0269 -10.0269 -3.2408 -3.2408 -2.2053 -2.2053 3.1284 3.1284 3.8352 3.8352 5.0850 5.0850 5.1527 5.1527 5.4351 5.4351 6.2788 6.2788 8.4301 8.4301 9.1920 9.1920 9.6907 9.6907 9.8131 9.8131 k = 0.0933 0.1617 0.2836 ( 3316 PWs) bands (ev): -28.3587 -28.3587 -11.2055 -11.2055 -10.1182 -10.1182 -10.0227 -10.0227 -3.2711 -3.2711 -2.2397 -2.2397 3.1403 3.1403 3.9783 3.9783 5.0583 5.0583 5.2355 5.2355 5.5239 5.5239 6.3190 6.3190 8.3908 8.3908 9.1667 9.1667 9.7358 9.7358 9.8602 9.8602 k = 0.0867 0.1501 0.2836 ( 3304 PWs) bands (ev): -28.3591 -28.3591 -11.2038 -11.2038 -10.1174 -10.1174 -10.0186 -10.0186 -3.2993 -3.2993 -2.2721 -2.2721 3.1499 3.1499 4.1192 4.1192 5.0344 5.0344 5.3237 5.3237 5.6124 5.6124 6.3545 6.3545 8.3428 8.3428 9.1366 9.1366 9.7823 9.7823 9.8781 9.8781 k = 0.0800 0.1386 0.2836 ( 3304 PWs) bands (ev): -28.3594 -28.3594 -11.2023 -11.2023 -10.1166 -10.1166 -10.0147 -10.0147 -3.3256 -3.3256 -2.3025 -2.3025 3.1576 3.1576 4.2547 4.2547 5.0195 5.0195 5.4127 5.4127 5.7004 5.7004 6.3858 6.3858 8.2858 8.2858 9.1035 9.1035 9.8133 9.8133 9.8362 9.8362 k = 0.0733 0.1270 0.2836 ( 3296 PWs) bands (ev): -28.3598 -28.3598 -11.2008 -11.2008 -10.1159 -10.1159 -10.0108 -10.0108 -3.3499 -3.3499 -2.3308 -2.3308 3.1637 3.1637 4.3792 4.3792 5.0194 5.0194 5.5005 5.5005 5.7881 5.7881 6.4130 6.4130 8.2194 8.2194 9.0685 9.0685 9.7488 9.7488 9.7915 9.7915 k = 0.0667 0.1155 0.2836 ( 3300 PWs) bands (ev): -28.3601 -28.3601 -11.1995 -11.1995 -10.1153 -10.1153 -10.0072 -10.0072 -3.3721 -3.3721 -2.3569 -2.3569 3.1684 3.1684 4.4841 4.4841 5.0426 5.0426 5.5856 5.5856 5.8757 5.8757 6.4365 6.4365 8.1429 8.1429 9.0321 9.0321 9.6531 9.6531 9.6944 9.6944 k = 0.0600 0.1039 0.2836 ( 3296 PWs) bands (ev): -28.3604 -28.3604 -11.1983 -11.1983 -10.1148 -10.1148 -10.0038 -10.0038 -3.3923 -3.3923 -2.3807 -2.3807 3.1720 3.1720 4.5599 4.5599 5.0981 5.0981 5.6663 5.6663 5.9629 5.9629 6.4566 6.4566 8.0557 8.0557 8.9942 8.9942 9.5547 9.5547 9.5804 9.5804 k = 0.0533 0.0924 0.2836 ( 3304 PWs) bands (ev): -28.3607 -28.3607 -11.1972 -11.1972 -10.1144 -10.1144 -10.0007 -10.0007 -3.4103 -3.4103 -2.4022 -2.4022 3.1747 3.1747 4.6043 4.6043 5.1877 5.1877 5.7411 5.7411 6.0494 6.0494 6.4737 6.4737 7.9580 7.9580 8.9545 8.9545 9.4590 9.4590 9.4725 9.4725 k = 0.0467 0.0808 0.2836 ( 3296 PWs) bands (ev): -28.3609 -28.3609 -11.1962 -11.1962 -10.1140 -10.1140 -9.9978 -9.9978 -3.4263 -3.4263 -2.4213 -2.4213 3.1767 3.1767 4.6247 4.6247 5.3029 5.3029 5.8089 5.8089 6.1340 6.1340 6.4883 6.4883 7.8505 7.8505 8.9123 8.9123 9.3701 9.3701 9.3773 9.3773 k = 0.0400 0.0693 0.2836 ( 3290 PWs) bands (ev): -28.3612 -28.3612 -11.1953 -11.1953 -10.1137 -10.1137 -9.9953 -9.9953 -3.4402 -3.4402 -2.4379 -2.4379 3.1781 3.1781 4.6312 4.6312 5.4322 5.4322 5.8691 5.8691 6.2148 6.2148 6.5008 6.5008 7.7351 7.7351 8.8674 8.8674 9.2908 9.2908 9.2969 9.2969 k = 0.0333 0.0577 0.2836 ( 3282 PWs) bands (ev): -28.3613 -28.3613 -11.1946 -11.1946 -10.1135 -10.1135 -9.9931 -9.9931 -3.4520 -3.4520 -2.4520 -2.4520 3.1791 3.1791 4.6307 4.6307 5.5665 5.5665 5.9213 5.9213 6.2893 6.2893 6.5120 6.5120 7.6152 7.6152 8.8201 8.8201 9.2238 9.2238 9.2316 9.2316 k = 0.0267 0.0462 0.2836 ( 3286 PWs) bands (ev): -28.3615 -28.3615 -11.1940 -11.1940 -10.1133 -10.1133 -9.9913 -9.9913 -3.4616 -3.4616 -2.4637 -2.4637 3.1798 3.1798 4.6272 4.6272 5.6978 5.6978 5.9658 5.9658 6.3537 6.3537 6.5230 6.5230 7.4953 7.4953 8.7726 8.7726 9.1706 9.1706 9.1805 9.1805 k = 0.0200 0.0346 0.2836 ( 3286 PWs) bands (ev): -28.3616 -28.3616 -11.1936 -11.1936 -10.1131 -10.1131 -9.9899 -9.9899 -3.4691 -3.4691 -2.4727 -2.4727 3.1802 3.1802 4.6231 4.6231 5.8173 5.8173 6.0038 6.0038 6.4036 6.4036 6.5350 6.5350 7.3823 7.3823 8.7286 8.7286 9.1309 9.1309 9.1424 9.1424 k = 0.0133 0.0231 0.2836 ( 3286 PWs) bands (ev): -28.3617 -28.3617 -11.1932 -11.1932 -10.1130 -10.1130 -9.9889 -9.9889 -3.4745 -3.4745 -2.4792 -2.4792 3.1805 3.1805 4.6195 4.6195 5.9120 5.9120 6.0385 6.0385 6.4356 6.4356 6.5487 6.5487 7.2858 7.2858 8.6926 8.6926 9.1036 9.1036 9.1164 9.1164 k = 0.0067 0.0115 0.2836 ( 3282 PWs) bands (ev): -28.3617 -28.3617 -11.1930 -11.1930 -10.1129 -10.1129 -9.9882 -9.9882 -3.4777 -3.4777 -2.4831 -2.4831 3.1806 3.1806 4.6171 4.6171 5.9670 5.9670 6.0715 6.0715 6.4508 6.4508 6.5608 6.5608 7.2188 7.2188 8.6691 8.6691 9.0876 9.0876 9.1013 9.1013 k = 0.0000 0.0000 0.2836 ( 3292 PWs) bands (ev): -28.3618 -28.3618 -11.1930 -11.1930 -10.1129 -10.1129 -9.9880 -9.9880 -3.4788 -3.4788 -2.4844 -2.4844 3.1807 3.1807 4.6162 4.6162 5.9829 5.9829 6.0873 6.0873 6.4549 6.4549 6.5657 6.5657 7.1945 7.1945 8.6609 8.6609 9.0824 9.0824 9.0963 9.0963 k = 0.5000 0.2887 0.2836 ( 3316 PWs) bands (ev): -28.3487 -28.3487 -11.2540 -11.2540 -10.1828 -10.1828 -10.0700 -10.0700 -2.1477 -2.1477 -1.3029 -1.3029 1.3221 1.3221 1.5999 1.5999 4.3286 4.3286 4.5157 4.5157 5.9747 5.9747 6.1116 6.1116 7.3691 7.3691 7.4718 7.4718 8.5052 8.5052 8.9224 8.9224 k = 0.5000 0.2887 0.2707 ( 3320 PWs) bands (ev): -28.3487 -28.3487 -11.2540 -11.2540 -10.1828 -10.1828 -10.0700 -10.0700 -2.1472 -2.1472 -1.3038 -1.3038 1.3203 1.3203 1.6034 1.6034 4.3285 4.3285 4.5165 4.5165 5.9697 5.9697 6.1053 6.1053 7.3419 7.3419 7.5084 7.5084 8.4984 8.4984 8.9373 8.9373 k = 0.5000 0.2887 0.2578 ( 3324 PWs) bands (ev): -28.3487 -28.3487 -11.2540 -11.2540 -10.1828 -10.1828 -10.0700 -10.0700 -2.1457 -2.1457 -1.3065 -1.3065 1.3150 1.3150 1.6136 1.6136 4.3283 4.3283 4.5187 4.5187 5.9538 5.9538 6.0882 6.0882 7.2981 7.2981 7.5799 7.5799 8.4810 8.4810 8.9788 8.9788 k = 0.5000 0.2887 0.2450 ( 3324 PWs) bands (ev): -28.3487 -28.3487 -11.2540 -11.2540 -10.1828 -10.1828 -10.0700 -10.0700 -2.1432 -2.1432 -1.3110 -1.3110 1.3069 1.3069 1.6298 1.6298 4.3278 4.3278 4.5224 4.5224 5.9249 5.9249 6.0642 6.0642 7.2569 7.2569 7.6650 7.6650 8.4595 8.4595 9.0402 9.0402 k = 0.5000 0.2887 0.2321 ( 3324 PWs) bands (ev): -28.3487 -28.3487 -11.2540 -11.2540 -10.1828 -10.1828 -10.0700 -10.0700 -2.1398 -2.1398 -1.3172 -1.3172 1.2968 1.2968 1.6512 1.6512 4.3272 4.3272 4.5275 4.5275 5.8811 5.8811 6.0382 6.0382 7.2204 7.2204 7.7592 7.7592 8.4395 8.4395 9.1157 9.1157 k = 0.5000 0.2887 0.2192 ( 3328 PWs) bands (ev): -28.3487 -28.3487 -11.2540 -11.2540 -10.1828 -10.1828 -10.0700 -10.0700 -2.1355 -2.1355 -1.3249 -1.3249 1.2854 1.2854 1.6768 1.6768 4.3265 4.3265 4.5341 4.5341 5.8232 5.8232 6.0124 6.0124 7.1877 7.1877 7.8603 7.8603 8.4244 8.4244 9.2012 9.2012 k = 0.5000 0.2887 0.2063 ( 3332 PWs) bands (ev): -28.3487 -28.3487 -11.2540 -11.2540 -10.1828 -10.1828 -10.0700 -10.0700 -2.1304 -2.1304 -1.3341 -1.3341 1.2733 1.2733 1.7060 1.7060 4.3256 4.3256 4.5420 4.5420 5.7542 5.7542 5.9868 5.9868 7.1577 7.1577 7.9668 7.9668 8.4164 8.4164 9.2939 9.2939 k = 0.5000 0.2887 0.1934 ( 3320 PWs) bands (ev): -28.3487 -28.3487 -11.2540 -11.2540 -10.1828 -10.1828 -10.0700 -10.0700 -2.1244 -2.1244 -1.3446 -1.3446 1.2609 1.2609 1.7380 1.7380 4.3246 4.3246 4.5511 4.5511 5.6775 5.6775 5.9609 5.9609 7.1296 7.1296 8.0773 8.0773 8.4165 8.4165 9.3917 9.3917 k = 0.5000 0.2887 0.1805 ( 3318 PWs) bands (ev): -28.3487 -28.3487 -11.2540 -11.2540 -10.1828 -10.1828 -10.0699 -10.0699 -2.1177 -2.1177 -1.3562 -1.3562 1.2486 1.2486 1.7724 1.7724 4.3234 4.3234 4.5615 4.5615 5.5962 5.5962 5.9343 5.9343 7.1027 7.1027 8.1904 8.1904 8.4253 8.4253 9.4926 9.4926 k = 0.5000 0.2887 0.1676 ( 3322 PWs) bands (ev): -28.3487 -28.3487 -11.2540 -11.2540 -10.1829 -10.1829 -10.0699 -10.0699 -2.1104 -2.1104 -1.3687 -1.3687 1.2364 1.2364 1.8085 1.8085 4.3222 4.3222 4.5729 4.5729 5.5124 5.5124 5.9068 5.9068 7.0765 7.0765 8.3043 8.3043 8.4435 8.4435 9.5950 9.5950 k = 0.5000 0.2887 0.1547 ( 3318 PWs) bands (ev): -28.3487 -28.3487 -11.2540 -11.2540 -10.1829 -10.1829 -10.0699 -10.0699 -2.1025 -2.1025 -1.3819 -1.3819 1.2247 1.2247 1.8459 1.8459 4.3210 4.3210 4.5852 4.5852 5.4281 5.4281 5.8786 5.8786 7.0511 7.0511 8.4126 8.4126 8.4761 8.4761 9.6971 9.6971 k = 0.5000 0.2887 0.1418 ( 3318 PWs) bands (ev): -28.3487 -28.3487 -11.2540 -11.2540 -10.1829 -10.1829 -10.0699 -10.0699 -2.0942 -2.0942 -1.3956 -1.3956 1.2135 1.2135 1.8840 1.8840 4.3197 4.3197 4.5983 4.5983 5.3448 5.3448 5.8500 5.8500 7.0265 7.0265 8.4815 8.4815 8.5550 8.5550 9.7971 9.7971 k = 0.5000 0.2887 0.1289 ( 3324 PWs) bands (ev): -28.3487 -28.3487 -11.2540 -11.2540 -10.1829 -10.1829 -10.0699 -10.0699 -2.0856 -2.0856 -1.4095 -1.4095 1.2029 1.2029 1.9222 1.9222 4.3184 4.3184 4.6118 4.6118 5.2637 5.2637 5.8214 5.8214 7.0028 7.0028 8.5242 8.5242 8.6651 8.6651 9.8931 9.8931 k = 0.5000 0.2887 0.1160 ( 3334 PWs) bands (ev): -28.3487 -28.3487 -11.2540 -11.2540 -10.1829 -10.1829 -10.0699 -10.0699 -2.0770 -2.0770 -1.4233 -1.4233 1.1930 1.1930 1.9599 1.9599 4.3171 4.3171 4.6257 4.6257 5.1861 5.1861 5.7932 5.7932 6.9804 6.9804 8.5676 8.5676 8.7769 8.7769 9.9833 9.9833 k = 0.5000 0.2887 0.1031 ( 3340 PWs) bands (ev): -28.3487 -28.3487 -11.2540 -11.2540 -10.1829 -10.1829 -10.0699 -10.0699 -2.0683 -2.0683 -1.4369 -1.4369 1.1840 1.1840 1.9966 1.9966 4.3159 4.3159 4.6395 4.6395 5.1129 5.1129 5.7659 5.7659 6.9595 6.9595 8.6138 8.6138 8.8857 8.8857 10.0660 10.0660 k = 0.5000 0.2887 0.0902 ( 3342 PWs) bands (ev): -28.3487 -28.3487 -11.2540 -11.2540 -10.1829 -10.1829 -10.0699 -10.0699 -2.0599 -2.0599 -1.4498 -1.4498 1.1758 1.1758 2.0314 2.0314 4.3148 4.3148 4.6530 4.6530 5.0453 5.0453 5.7401 5.7401 6.9403 6.9403 8.6619 8.6619 8.9889 8.9889 10.1403 10.1403 k = 0.5000 0.2887 0.0774 ( 3340 PWs) bands (ev): -28.3487 -28.3487 -11.2540 -11.2540 -10.1829 -10.1829 -10.0699 -10.0699 -2.0520 -2.0520 -1.4618 -1.4618 1.1686 1.1686 2.0637 2.0637 4.3138 4.3138 4.6658 4.6658 4.9843 4.9843 5.7162 5.7162 6.9232 6.9232 8.7105 8.7105 9.0841 9.0841 10.2063 10.2063 k = 0.5000 0.2887 0.0645 ( 3342 PWs) bands (ev): -28.3487 -28.3487 -11.2540 -11.2540 -10.1829 -10.1829 -10.0699 -10.0699 -2.0447 -2.0447 -1.4726 -1.4726 1.1623 1.1623 2.0927 2.0927 4.3130 4.3130 4.6775 4.6775 4.9306 4.9306 5.6947 5.6947 6.9084 6.9084 8.7578 8.7578 9.1687 9.1687 10.2650 10.2650 k = 0.5000 0.2887 0.0516 ( 3328 PWs) bands (ev): -28.3487 -28.3487 -11.2540 -11.2540 -10.1829 -10.1829 -10.0698 -10.0698 -2.0384 -2.0384 -1.4820 -1.4820 1.1572 1.1572 2.1177 2.1177 4.3122 4.3122 4.6879 4.6879 4.8853 4.8853 5.6763 5.6763 6.8960 6.8960 8.8016 8.8016 9.2401 9.2401 10.3181 10.3181 k = 0.5000 0.2887 0.0387 ( 3324 PWs) bands (ev): -28.3487 -28.3487 -11.2540 -11.2540 -10.1829 -10.1829 -10.0698 -10.0698 -2.0332 -2.0332 -1.4896 -1.4896 1.1531 1.1531 2.1379 2.1379 4.3117 4.3117 4.6964 4.6964 4.8491 4.8491 5.6614 5.6614 6.8862 6.8862 8.8396 8.8396 9.2964 9.2964 10.3665 10.3665 k = 0.5000 0.2887 0.0258 ( 3324 PWs) bands (ev): -28.3487 -28.3487 -11.2540 -11.2540 -10.1829 -10.1829 -10.0698 -10.0698 -2.0293 -2.0293 -1.4952 -1.4952 1.1502 1.1502 2.1529 2.1529 4.3112 4.3112 4.7027 4.7027 4.8227 4.8227 5.6504 5.6504 6.8792 6.8792 8.8693 8.8693 9.3363 9.3363 10.4089 10.4089 k = 0.5000 0.2887 0.0129 ( 3318 PWs) bands (ev): -28.3487 -28.3487 -11.2540 -11.2540 -10.1829 -10.1829 -10.0698 -10.0698 -2.0269 -2.0269 -1.4986 -1.4986 1.1484 1.1484 2.1621 2.1621 4.3110 4.3110 4.7067 4.7067 4.8067 4.8067 5.6437 5.6437 6.8749 6.8749 8.8882 8.8882 9.3599 9.3599 10.4398 10.4398 k = 0.5000 0.2887-0.0000 ( 3318 PWs) bands (ev): -28.3487 -28.3487 -11.2540 -11.2540 -10.1829 -10.1829 -10.0698 -10.0698 -2.0261 -2.0261 -1.4998 -1.4998 1.1478 1.1478 2.1652 2.1652 4.3109 4.3109 4.7080 4.7080 4.8013 4.8013 5.6414 5.6414 6.8735 6.8735 8.8948 8.8948 9.3677 9.3677 10.4514 10.4514 k = 0.3333 0.5774-0.0000 ( 3312 PWs) bands (ev): -28.3471 -28.3471 -11.2581 -11.2581 -10.1594 -10.1594 -10.1180 -10.1180 -1.5488 -1.5488 -1.5402 -1.5402 1.6335 1.6335 1.6661 1.6661 2.7384 2.7384 4.7247 4.7247 4.8096 4.8096 4.8394 4.8394 8.8481 8.8481 9.6820 9.6820 9.6845 9.6845 10.5711 10.5711 k = 0.3333 0.5774 0.0129 ( 3318 PWs) bands (ev): -28.3471 -28.3471 -11.2581 -11.2581 -10.1594 -10.1594 -10.1180 -10.1180 -1.5489 -1.5489 -1.5403 -1.5403 1.6335 1.6335 1.6661 1.6661 2.7397 2.7397 4.7213 4.7213 4.8109 4.8109 4.8406 4.8406 8.8536 8.8536 9.6658 9.6658 9.6679 9.6679 10.5885 10.5885 k = 0.3333 0.5774 0.0258 ( 3321 PWs) bands (ev): -28.3471 -28.3471 -11.2581 -11.2581 -10.1593 -10.1593 -10.1180 -10.1180 -1.5491 -1.5491 -1.5405 -1.5405 1.6338 1.6338 1.6660 1.6660 2.7434 2.7434 4.7114 4.7114 4.8151 4.8151 4.8442 4.8442 8.8699 8.8699 9.6203 9.6203 9.6216 9.6216 10.6372 10.6372 k = 0.3333 0.5774 0.0387 ( 3321 PWs) bands (ev): -28.3471 -28.3471 -11.2581 -11.2581 -10.1593 -10.1593 -10.1180 -10.1180 -1.5494 -1.5494 -1.5410 -1.5410 1.6342 1.6342 1.6659 1.6659 2.7497 2.7497 4.6949 4.6949 4.8219 4.8219 4.8501 4.8501 8.8969 8.8969 9.5529 9.5529 9.5536 9.5536 10.7092 10.7092 k = 0.3333 0.5774 0.0516 ( 3318 PWs) bands (ev): -28.3471 -28.3471 -11.2581 -11.2581 -10.1593 -10.1593 -10.1180 -10.1180 -1.5499 -1.5499 -1.5416 -1.5416 1.6348 1.6348 1.6657 1.6657 2.7584 2.7584 4.6724 4.6724 4.8314 4.8314 4.8584 4.8584 8.9341 8.9341 9.4711 9.4711 9.4715 9.4715 10.7969 10.7969 k = 0.3333 0.5774 0.0645 ( 3327 PWs) bands (ev): -28.3471 -28.3471 -11.2581 -11.2581 -10.1593 -10.1593 -10.1180 -10.1180 -1.5505 -1.5505 -1.5424 -1.5424 1.6355 1.6355 1.6655 1.6655 2.7695 2.7695 4.6443 4.6443 4.8434 4.8434 4.8688 4.8688 8.9809 8.9809 9.3805 9.3805 9.3813 9.3813 10.8946 10.8946 k = 0.3333 0.5774 0.0774 ( 3312 PWs) bands (ev): -28.3471 -28.3471 -11.2581 -11.2581 -10.1593 -10.1593 -10.1180 -10.1180 -1.5512 -1.5512 -1.5434 -1.5434 1.6363 1.6363 1.6653 1.6653 2.7829 2.7829 4.6111 4.6111 4.8577 4.8577 4.8812 4.8812 9.0367 9.0367 9.2851 9.2851 9.2868 9.2868 10.9983 10.9984 k = 0.3333 0.5774 0.0902 ( 3312 PWs) bands (ev): -28.3471 -28.3471 -11.2580 -11.2580 -10.1593 -10.1593 -10.1180 -10.1180 -1.5520 -1.5520 -1.5444 -1.5444 1.6372 1.6372 1.6650 1.6650 2.7985 2.7985 4.5735 4.5735 4.8742 4.8742 4.8954 4.8954 9.1004 9.1004 9.1879 9.1879 9.1907 9.1907 11.0889 11.1056 k = 0.3333 0.5774 0.1031 ( 3312 PWs) bands (ev): -28.3471 -28.3471 -11.2580 -11.2580 -10.1593 -10.1593 -10.1180 -10.1180 -1.5529 -1.5529 -1.5456 -1.5456 1.6383 1.6383 1.6646 1.6646 2.8162 2.8162 4.5322 4.5322 4.8926 4.8926 4.9113 4.9113 9.0891 9.0891 9.0948 9.0948 9.1730 9.1730 11.1070 11.1070 k = 0.3333 0.5774 0.1160 ( 3315 PWs) bands (ev): -28.3471 -28.3471 -11.2580 -11.2580 -10.1593 -10.1593 -10.1180 -10.1180 -1.5539 -1.5539 -1.5468 -1.5468 1.6393 1.6393 1.6643 1.6643 2.8359 2.8359 4.4879 4.4879 4.9126 4.9126 4.9285 4.9285 8.9932 8.9932 9.0006 9.0006 9.2504 9.2504 11.1247 11.1247 k = 0.3333 0.5774 0.1289 ( 3327 PWs) bands (ev): -28.3471 -28.3471 -11.2580 -11.2580 -10.1592 -10.1592 -10.1180 -10.1180 -1.5549 -1.5549 -1.5481 -1.5481 1.6405 1.6405 1.6640 1.6640 2.8573 2.8573 4.4414 4.4414 4.9338 4.9338 4.9468 4.9468 8.8995 8.8995 8.9091 8.9091 9.3337 9.3337 11.1428 11.1428 k = 0.3333 0.5774 0.1418 ( 3321 PWs) bands (ev): -28.3471 -28.3471 -11.2580 -11.2580 -10.1592 -10.1592 -10.1180 -10.1180 -1.5559 -1.5559 -1.5495 -1.5495 1.6416 1.6416 1.6636 1.6636 2.8802 2.8802 4.3935 4.3935 4.9559 4.9559 4.9659 4.9659 8.8093 8.8093 8.8212 8.8212 9.4213 9.4213 11.1609 11.1609 k = 0.3333 0.5774 0.1547 ( 3327 PWs) bands (ev): -28.3471 -28.3471 -11.2580 -11.2580 -10.1592 -10.1592 -10.1181 -10.1181 -1.5569 -1.5569 -1.5508 -1.5508 1.6428 1.6428 1.6632 1.6632 2.9043 2.9043 4.3449 4.3449 4.9786 4.9786 4.9854 4.9854 8.7234 8.7234 8.7378 8.7378 9.5122 9.5122 11.1783 11.1783 k = 0.3333 0.5774 0.1676 ( 3327 PWs) bands (ev): -28.3471 -28.3471 -11.2580 -11.2580 -10.1592 -10.1592 -10.1181 -10.1181 -1.5578 -1.5578 -1.5521 -1.5521 1.6439 1.6439 1.6629 1.6629 2.9292 2.9292 4.2965 4.2965 5.0012 5.0012 5.0049 5.0049 8.6427 8.6427 8.6597 8.6597 9.6050 9.6050 11.1941 11.1941 k = 0.3333 0.5774 0.1805 ( 3327 PWs) bands (ev): -28.3471 -28.3471 -11.2580 -11.2580 -10.1592 -10.1592 -10.1181 -10.1181 -1.5588 -1.5588 -1.5533 -1.5533 1.6449 1.6449 1.6626 1.6626 2.9546 2.9546 4.2490 4.2490 5.0234 5.0234 5.0240 5.0240 8.5680 8.5680 8.5875 8.5875 9.6984 9.6984 11.2071 11.2071 k = 0.3333 0.5774 0.1934 ( 3339 PWs) bands (ev): -28.3471 -28.3471 -11.2580 -11.2580 -10.1591 -10.1591 -10.1181 -10.1181 -1.5597 -1.5597 -1.5545 -1.5545 1.6459 1.6459 1.6622 1.6622 2.9799 2.9799 4.2035 4.2035 5.0422 5.0422 5.0447 5.0447 8.5000 8.5000 8.5219 8.5219 9.7906 9.7906 11.2163 11.2163 k = 0.3333 0.5774 0.2063 ( 3339 PWs) bands (ev): -28.3471 -28.3471 -11.2580 -11.2580 -10.1591 -10.1591 -10.1181 -10.1181 -1.5605 -1.5605 -1.5555 -1.5555 1.6468 1.6468 1.6620 1.6620 3.0045 3.0045 4.1608 4.1608 5.0592 5.0592 5.0645 5.0645 8.4394 8.4394 8.4635 8.4635 9.8798 9.8798 11.2207 11.2207 k = 0.3333 0.5774 0.2192 ( 3336 PWs) bands (ev): -28.3471 -28.3471 -11.2580 -11.2580 -10.1591 -10.1591 -10.1181 -10.1181 -1.5612 -1.5612 -1.5564 -1.5564 1.6476 1.6476 1.6617 1.6617 3.0275 3.0275 4.1219 4.1219 5.0745 5.0745 5.0823 5.0823 8.3868 8.3868 8.4130 8.4130 9.9636 9.9636 11.2199 11.2199 k = 0.3333 0.5774 0.2321 ( 3333 PWs) bands (ev): -28.3471 -28.3471 -11.2580 -11.2580 -10.1591 -10.1591 -10.1181 -10.1181 -1.5618 -1.5618 -1.5572 -1.5572 1.6483 1.6483 1.6615 1.6615 3.0483 3.0483 4.0879 4.0879 5.0877 5.0877 5.0977 5.0977 8.3428 8.3428 8.3708 8.3708 10.0394 10.0394 11.2144 11.2144 k = 0.3333 0.5774 0.2450 ( 3333 PWs) bands (ev): -28.3471 -28.3471 -11.2580 -11.2580 -10.1591 -10.1591 -10.1181 -10.1181 -1.5622 -1.5622 -1.5578 -1.5578 1.6488 1.6488 1.6613 1.6613 3.0658 3.0658 4.0599 4.0599 5.0984 5.0984 5.1102 5.1102 8.3080 8.3080 8.3375 8.3375 10.1041 10.1041 11.2055 11.2055 k = 0.3333 0.5774 0.2578 ( 3339 PWs) bands (ev): -28.3471 -28.3471 -11.2580 -11.2580 -10.1591 -10.1591 -10.1181 -10.1181 -1.5626 -1.5626 -1.5583 -1.5583 1.6492 1.6492 1.6612 1.6612 3.0791 3.0791 4.0390 4.0390 5.1062 5.1062 5.1194 5.1194 8.2828 8.2828 8.3134 8.3134 10.1540 10.1540 11.1959 11.1959 k = 0.3333 0.5774 0.2707 ( 3348 PWs) bands (ev): -28.3471 -28.3471 -11.2580 -11.2580 -10.1591 -10.1591 -10.1181 -10.1181 -1.5628 -1.5628 -1.5586 -1.5586 1.6495 1.6495 1.6611 1.6611 3.0875 3.0875 4.0260 4.0260 5.1110 5.1110 5.1250 5.1250 8.2675 8.2675 8.2988 8.2988 10.1857 10.1857 11.1885 11.1885 k = 0.3333 0.5774 0.2836 ( 3354 PWs) bands (ev): -28.3471 -28.3471 -11.2580 -11.2580 -10.1591 -10.1591 -10.1181 -10.1181 -1.5629 -1.5629 -1.5587 -1.5587 1.6496 1.6496 1.6611 1.6611 3.0903 3.0903 4.0216 4.0216 5.1127 5.1127 5.1269 5.1269 8.2624 8.2624 8.2939 8.2939 10.1967 10.1967 11.1857 11.1857 Writing output data file SrxAlGex2.save init_run : 0.24s CPU 0.35s WALL ( 1 calls) electrons : 82.28s CPU 83.89s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 82.28s CPU 83.89s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.06s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 311 calls) cegterg : 75.10s CPU 76.26s WALL ( 496 calls) Called by sum_band: Called by *egterg: h_psi : 41.69s CPU 43.02s WALL ( 8357 calls) s_psi : 2.96s CPU 2.78s WALL ( 8357 calls) g_psi : 0.13s CPU 0.12s WALL ( 7550 calls) cdiaghg : 28.68s CPU 28.85s WALL ( 7861 calls) cegterg:over : 2.50s CPU 2.42s WALL ( 7550 calls) cegterg:upda : 2.04s CPU 2.06s WALL ( 7550 calls) cegterg:last : 1.20s CPU 1.26s WALL ( 1334 calls) cdiaghg:chol : 1.46s CPU 1.58s WALL ( 7861 calls) cdiaghg:inve : 0.69s CPU 0.70s WALL ( 7861 calls) cdiaghg:para : 1.65s CPU 1.69s WALL ( 15722 calls) Called by h_psi: h_psi:vloc : 35.33s CPU 36.51s WALL ( 8357 calls) h_psi:vnl : 6.25s CPU 6.41s WALL ( 8357 calls) add_vuspsi : 3.28s CPU 3.27s WALL ( 8357 calls) General routines calbec : 2.96s CPU 3.12s WALL ( 8357 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 32.96s CPU 33.77s WALL ( 524004 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.11s WALL ( 622 calls) Parallel routines fft_scatter : 12.53s CPU 12.97s WALL ( 524027 calls) PWSCF : 1m32.00s CPU 1m41.66s WALL This run was terminated on: 18:29: 5 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=