Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:31:18 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: ./SrxZnAsx2.save/ file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 22 6 1623 846 135 Max 34 23 7 1632 868 141 Sum 1213 793 241 58573 30779 4951 bravais-lattice index = 14 lattice parameter (alat) = 7.9803 a.u. unit-cell volume = 757.5028 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.980313 celldm(2)= 1.000000 celldm(3)= 1.721051 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 1.721051 ) 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 0.581040 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 As 5.00 74.92160 As( 1.00) Zn 12.00 65.40900 Zn( 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 0.0132055), wk = 0.0032154 k( 124) = ( 0.0000000 0.0000000 0.0264109), wk = 0.0032154 k( 125) = ( 0.0000000 0.0000000 0.0396164), wk = 0.0032154 k( 126) = ( 0.0000000 0.0000000 0.0528218), wk = 0.0032154 k( 127) = ( 0.0000000 0.0000000 0.0660273), wk = 0.0032154 k( 128) = ( 0.0000000 0.0000000 0.0792328), wk = 0.0032154 k( 129) = ( 0.0000000 0.0000000 0.0924382), wk = 0.0032154 k( 130) = ( 0.0000000 0.0000000 0.1056437), wk = 0.0032154 k( 131) = ( 0.0000000 0.0000000 0.1188491), wk = 0.0032154 k( 132) = ( 0.0000000 0.0000000 0.1320546), wk = 0.0032154 k( 133) = ( 0.0000000 0.0000000 0.1452600), wk = 0.0032154 k( 134) = ( 0.0000000 0.0000000 0.1584655), wk = 0.0032154 k( 135) = ( 0.0000000 0.0000000 0.1716710), wk = 0.0032154 k( 136) = ( 0.0000000 0.0000000 0.1848764), wk = 0.0032154 k( 137) = ( 0.0000000 0.0000000 0.1980819), wk = 0.0032154 k( 138) = ( 0.0000000 0.0000000 0.2112873), wk = 0.0032154 k( 139) = ( 0.0000000 0.0000000 0.2244928), wk = 0.0032154 k( 140) = ( 0.0000000 0.0000000 0.2376983), wk = 0.0032154 k( 141) = ( 0.0000000 0.0000000 0.2509037), wk = 0.0032154 k( 142) = ( 0.0000000 0.0000000 0.2641092), wk = 0.0032154 k( 143) = ( 0.0000000 0.0000000 0.2773146), wk = 0.0032154 k( 144) = ( 0.0000000 0.0000000 0.2905201), wk = 0.0032154 k( 145) = ( 0.0000000 0.0000000 0.2905201), wk = 0.0032154 k( 146) = ( 0.0116279 0.0067134 0.2905201), wk = 0.0032154 k( 147) = ( 0.0232558 0.0134267 0.2905201), wk = 0.0032154 k( 148) = ( 0.0348837 0.0201401 0.2905201), wk = 0.0032154 k( 149) = ( 0.0465116 0.0268535 0.2905201), wk = 0.0032154 k( 150) = ( 0.0581395 0.0335669 0.2905201), wk = 0.0032154 k( 151) = ( 0.0697674 0.0402803 0.2905201), wk = 0.0032154 k( 152) = ( 0.0813954 0.0469936 0.2905201), wk = 0.0032154 k( 153) = ( 0.0930233 0.0537070 0.2905201), wk = 0.0032154 k( 154) = ( 0.1046512 0.0604204 0.2905201), wk = 0.0032154 k( 155) = ( 0.1162791 0.0671338 0.2905201), wk = 0.0032154 k( 156) = ( 0.1279070 0.0738471 0.2905201), wk = 0.0032154 k( 157) = ( 0.1395349 0.0805605 0.2905201), wk = 0.0032154 k( 158) = ( 0.1511628 0.0872739 0.2905201), wk = 0.0032154 k( 159) = ( 0.1627907 0.0939873 0.2905201), wk = 0.0032154 k( 160) = ( 0.1744186 0.1007006 0.2905201), wk = 0.0032154 k( 161) = ( 0.1860465 0.1074140 0.2905201), wk = 0.0032154 k( 162) = ( 0.1976744 0.1141274 0.2905201), wk = 0.0032154 k( 163) = ( 0.2093023 0.1208408 0.2905201), wk = 0.0032154 k( 164) = ( 0.2209302 0.1275541 0.2905201), wk = 0.0032154 k( 165) = ( 0.2325581 0.1342675 0.2905201), wk = 0.0032154 k( 166) = ( 0.2441860 0.1409809 0.2905201), wk = 0.0032154 k( 167) = ( 0.2558140 0.1476943 0.2905201), wk = 0.0032154 k( 168) = ( 0.2674419 0.1544076 0.2905201), wk = 0.0032154 k( 169) = ( 0.2790698 0.1611210 0.2905201), wk = 0.0032154 k( 170) = ( 0.2906977 0.1678344 0.2905201), wk = 0.0032154 k( 171) = ( 0.3023256 0.1745478 0.2905201), wk = 0.0032154 k( 172) = ( 0.3139535 0.1812611 0.2905201), wk = 0.0032154 k( 173) = ( 0.3255814 0.1879745 0.2905201), wk = 0.0032154 k( 174) = ( 0.3372093 0.1946879 0.2905201), wk = 0.0032154 k( 175) = ( 0.3488372 0.2014013 0.2905201), wk = 0.0032154 k( 176) = ( 0.3604651 0.2081146 0.2905201), wk = 0.0032154 k( 177) = ( 0.3720930 0.2148280 0.2905201), wk = 0.0032154 k( 178) = ( 0.3837209 0.2215414 0.2905201), wk = 0.0032154 k( 179) = ( 0.3953488 0.2282548 0.2905201), wk = 0.0032154 k( 180) = ( 0.4069767 0.2349681 0.2905201), wk = 0.0032154 k( 181) = ( 0.4186047 0.2416815 0.2905201), wk = 0.0032154 k( 182) = ( 0.4302326 0.2483949 0.2905201), wk = 0.0032154 k( 183) = ( 0.4418605 0.2551083 0.2905201), wk = 0.0032154 k( 184) = ( 0.4534884 0.2618216 0.2905201), wk = 0.0032154 k( 185) = ( 0.4651163 0.2685350 0.2905201), wk = 0.0032154 k( 186) = ( 0.4767442 0.2752484 0.2905201), wk = 0.0032154 k( 187) = ( 0.4883721 0.2819618 0.2905201), wk = 0.0032154 k( 188) = ( 0.5000000 0.2886751 0.2905201), wk = 0.0032154 k( 189) = ( 0.5000000 0.2886751 0.2905201), wk = 0.0032154 k( 190) = ( 0.4933333 0.3002221 0.2905201), wk = 0.0032154 k( 191) = ( 0.4866667 0.3117692 0.2905201), wk = 0.0032154 k( 192) = ( 0.4800000 0.3233162 0.2905201), wk = 0.0032154 k( 193) = ( 0.4733333 0.3348632 0.2905201), wk = 0.0032154 k( 194) = ( 0.4666667 0.3464102 0.2905201), wk = 0.0032154 k( 195) = ( 0.4600000 0.3579572 0.2905201), wk = 0.0032154 k( 196) = ( 0.4533333 0.3695042 0.2905201), wk = 0.0032154 k( 197) = ( 0.4466667 0.3810512 0.2905201), wk = 0.0032154 k( 198) = ( 0.4400000 0.3925982 0.2905201), wk = 0.0032154 k( 199) = ( 0.4333333 0.4041452 0.2905201), wk = 0.0032154 k( 200) = ( 0.4266667 0.4156922 0.2905201), wk = 0.0032154 k( 201) = ( 0.4200000 0.4272392 0.2905201), wk = 0.0032154 k( 202) = ( 0.4133333 0.4387862 0.2905201), wk = 0.0032154 k( 203) = ( 0.4066667 0.4503332 0.2905201), wk = 0.0032154 k( 204) = ( 0.4000000 0.4618802 0.2905201), wk = 0.0032154 k( 205) = ( 0.3933333 0.4734272 0.2905201), wk = 0.0032154 k( 206) = ( 0.3866667 0.4849742 0.2905201), wk = 0.0032154 k( 207) = ( 0.3800000 0.4965212 0.2905201), wk = 0.0032154 k( 208) = ( 0.3733333 0.5080682 0.2905201), wk = 0.0032154 k( 209) = ( 0.3666667 0.5196152 0.2905201), wk = 0.0032154 k( 210) = ( 0.3600000 0.5311622 0.2905201), wk = 0.0032154 k( 211) = ( 0.3533333 0.5427092 0.2905201), wk = 0.0032154 k( 212) = ( 0.3466667 0.5542563 0.2905201), wk = 0.0032154 k( 213) = ( 0.3400000 0.5658033 0.2905201), wk = 0.0032154 k( 214) = ( 0.3333333 0.5773503 0.2905201), wk = 0.0032154 k( 215) = ( 0.3333333 0.5773503 0.2905201), wk = 0.0032154 k( 216) = ( 0.3266667 0.5658033 0.2905201), wk = 0.0032154 k( 217) = ( 0.3200000 0.5542563 0.2905201), wk = 0.0032154 k( 218) = ( 0.3133333 0.5427092 0.2905201), wk = 0.0032154 k( 219) = ( 0.3066667 0.5311623 0.2905201), wk = 0.0032154 k( 220) = ( 0.3000000 0.5196152 0.2905201), wk = 0.0032154 k( 221) = ( 0.2933333 0.5080682 0.2905201), wk = 0.0032154 k( 222) = ( 0.2866667 0.4965212 0.2905201), wk = 0.0032154 k( 223) = ( 0.2800000 0.4849742 0.2905201), wk = 0.0032154 k( 224) = ( 0.2733333 0.4734272 0.2905201), wk = 0.0032154 k( 225) = ( 0.2666667 0.4618802 0.2905201), wk = 0.0032154 k( 226) = ( 0.2600000 0.4503332 0.2905201), wk = 0.0032154 k( 227) = ( 0.2533333 0.4387862 0.2905201), wk = 0.0032154 k( 228) = ( 0.2466667 0.4272392 0.2905201), wk = 0.0032154 k( 229) = ( 0.2400000 0.4156922 0.2905201), wk = 0.0032154 k( 230) = ( 0.2333333 0.4041452 0.2905201), wk = 0.0032154 k( 231) = ( 0.2266667 0.3925982 0.2905201), wk = 0.0032154 k( 232) = ( 0.2200000 0.3810512 0.2905201), wk = 0.0032154 k( 233) = ( 0.2133333 0.3695042 0.2905201), wk = 0.0032154 k( 234) = ( 0.2066667 0.3579572 0.2905201), wk = 0.0032154 k( 235) = ( 0.2000000 0.3464102 0.2905201), wk = 0.0032154 k( 236) = ( 0.1933333 0.3348632 0.2905201), wk = 0.0032154 k( 237) = ( 0.1866667 0.3233162 0.2905201), wk = 0.0032154 k( 238) = ( 0.1800000 0.3117691 0.2905201), wk = 0.0032154 k( 239) = ( 0.1733333 0.3002221 0.2905201), wk = 0.0032154 k( 240) = ( 0.1666667 0.2886751 0.2905201), wk = 0.0032154 k( 241) = ( 0.1600000 0.2771281 0.2905201), wk = 0.0032154 k( 242) = ( 0.1533333 0.2655811 0.2905201), wk = 0.0032154 k( 243) = ( 0.1466667 0.2540341 0.2905201), wk = 0.0032154 k( 244) = ( 0.1400000 0.2424871 0.2905201), wk = 0.0032154 k( 245) = ( 0.1333333 0.2309401 0.2905201), wk = 0.0032154 k( 246) = ( 0.1266667 0.2193931 0.2905201), wk = 0.0032154 k( 247) = ( 0.1200000 0.2078461 0.2905201), wk = 0.0032154 k( 248) = ( 0.1133333 0.1962991 0.2905201), wk = 0.0032154 k( 249) = ( 0.1066667 0.1847521 0.2905201), wk = 0.0032154 k( 250) = ( 0.1000000 0.1732051 0.2905201), wk = 0.0032154 k( 251) = ( 0.0933333 0.1616581 0.2905201), wk = 0.0032154 k( 252) = ( 0.0866667 0.1501111 0.2905201), wk = 0.0032154 k( 253) = ( 0.0800000 0.1385641 0.2905201), wk = 0.0032154 k( 254) = ( 0.0733333 0.1270171 0.2905201), wk = 0.0032154 k( 255) = ( 0.0666667 0.1154701 0.2905201), wk = 0.0032154 k( 256) = ( 0.0600000 0.1039230 0.2905201), wk = 0.0032154 k( 257) = ( 0.0533333 0.0923760 0.2905201), wk = 0.0032154 k( 258) = ( 0.0466667 0.0808290 0.2905201), wk = 0.0032154 k( 259) = ( 0.0400000 0.0692820 0.2905201), wk = 0.0032154 k( 260) = ( 0.0333333 0.0577350 0.2905201), wk = 0.0032154 k( 261) = ( 0.0266667 0.0461880 0.2905201), wk = 0.0032154 k( 262) = ( 0.0200000 0.0346410 0.2905201), wk = 0.0032154 k( 263) = ( 0.0133333 0.0230940 0.2905201), wk = 0.0032154 k( 264) = ( 0.0066667 0.0115470 0.2905201), wk = 0.0032154 k( 265) = ( 0.0000000 0.0000000 0.2905201), wk = 0.0032154 k( 266) = ( 0.5000000 0.2886751 0.2905201), wk = 0.0032154 k( 267) = ( 0.5000000 0.2886751 0.2773146), wk = 0.0032154 k( 268) = ( 0.5000000 0.2886751 0.2641092), wk = 0.0032154 k( 269) = ( 0.5000000 0.2886751 0.2509037), wk = 0.0032154 k( 270) = ( 0.5000000 0.2886751 0.2376983), wk = 0.0032154 k( 271) = ( 0.5000000 0.2886751 0.2244928), wk = 0.0032154 k( 272) = ( 0.5000000 0.2886751 0.2112873), wk = 0.0032154 k( 273) = ( 0.5000000 0.2886751 0.1980819), wk = 0.0032154 k( 274) = ( 0.5000000 0.2886751 0.1848764), wk = 0.0032154 k( 275) = ( 0.5000000 0.2886751 0.1716710), wk = 0.0032154 k( 276) = ( 0.5000000 0.2886751 0.1584655), wk = 0.0032154 k( 277) = ( 0.5000000 0.2886751 0.1452600), wk = 0.0032154 k( 278) = ( 0.5000000 0.2886751 0.1320546), wk = 0.0032154 k( 279) = ( 0.5000000 0.2886751 0.1188491), wk = 0.0032154 k( 280) = ( 0.5000000 0.2886751 0.1056437), wk = 0.0032154 k( 281) = ( 0.5000000 0.2886751 0.0924382), wk = 0.0032154 k( 282) = ( 0.5000000 0.2886751 0.0792328), wk = 0.0032154 k( 283) = ( 0.5000000 0.2886751 0.0660273), wk = 0.0032154 k( 284) = ( 0.5000000 0.2886751 0.0528218), wk = 0.0032154 k( 285) = ( 0.5000000 0.2886751 0.0396164), wk = 0.0032154 k( 286) = ( 0.5000000 0.2886751 0.0264109), wk = 0.0032154 k( 287) = ( 0.5000000 0.2886751 0.0132055), 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 0.0132055), wk = 0.0032154 k( 291) = ( 0.3333333 0.5773503 0.0264109), wk = 0.0032154 k( 292) = ( 0.3333333 0.5773503 0.0396164), wk = 0.0032154 k( 293) = ( 0.3333333 0.5773503 0.0528218), wk = 0.0032154 k( 294) = ( 0.3333333 0.5773503 0.0660273), wk = 0.0032154 k( 295) = ( 0.3333333 0.5773503 0.0792328), wk = 0.0032154 k( 296) = ( 0.3333333 0.5773503 0.0924382), wk = 0.0032154 k( 297) = ( 0.3333333 0.5773503 0.1056437), wk = 0.0032154 k( 298) = ( 0.3333333 0.5773503 0.1188491), wk = 0.0032154 k( 299) = ( 0.3333333 0.5773503 0.1320546), wk = 0.0032154 k( 300) = ( 0.3333333 0.5773503 0.1452600), wk = 0.0032154 k( 301) = ( 0.3333333 0.5773503 0.1584655), wk = 0.0032154 k( 302) = ( 0.3333333 0.5773503 0.1716710), wk = 0.0032154 k( 303) = ( 0.3333333 0.5773503 0.1848764), wk = 0.0032154 k( 304) = ( 0.3333333 0.5773503 0.1980819), wk = 0.0032154 k( 305) = ( 0.3333333 0.5773503 0.2112873), wk = 0.0032154 k( 306) = ( 0.3333333 0.5773503 0.2244928), wk = 0.0032154 k( 307) = ( 0.3333333 0.5773503 0.2376983), wk = 0.0032154 k( 308) = ( 0.3333333 0.5773503 0.2509037), wk = 0.0032154 k( 309) = ( 0.3333333 0.5773503 0.2641092), wk = 0.0032154 k( 310) = ( 0.3333333 0.5773503 0.2773146), wk = 0.0032154 k( 311) = ( 0.3333333 0.5773503 0.2905201), 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 0.2045454), 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 0.2045454), 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 0.2954546), 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: 58573 G-vectors FFT dimensions: ( 45, 45, 75) Smooth grid: 30779 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 220, 52) NL pseudopotentials 0.22 Mb ( 110, 130) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1630) G-vector shells 0.01 Mb ( 801) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.70 Mb ( 220, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.21 Mb ( 130, 2, 52) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./SrxZnAsx2.save/charge-density.dat Starting wfc are 68 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.7 secs Computing kpt #: 2 total cpu time spent up to now is 3.2 secs Computing kpt #: 3 total cpu time spent up to now is 3.6 secs Computing kpt #: 4 total cpu time spent up to now is 4.0 secs Computing kpt #: 5 total cpu time spent up to now is 4.5 secs Computing kpt #: 6 total cpu time spent up to now is 4.9 secs Computing kpt #: 7 total cpu time spent up to now is 5.3 secs Computing kpt #: 8 total cpu time spent up to now is 5.7 secs Computing kpt #: 9 total cpu time spent up to now is 6.2 secs Computing kpt #: 10 total cpu time spent up to now is 6.6 secs Computing kpt #: 11 total cpu time spent up to now is 7.0 secs Computing kpt #: 12 total cpu time spent up to now is 7.4 secs Computing kpt #: 13 total cpu time spent up to now is 7.9 secs Computing kpt #: 14 total cpu time spent up to now is 8.2 secs Computing kpt #: 15 total cpu time spent up to now is 8.7 secs Computing kpt #: 16 total cpu time spent up to now is 9.1 secs Computing kpt #: 17 total cpu time spent up to now is 9.5 secs Computing kpt #: 18 total cpu time spent up to now is 9.9 secs Computing kpt #: 19 total cpu time spent up to now is 10.3 secs Computing kpt #: 20 total cpu time spent up to now is 10.6 secs Computing kpt #: 21 total cpu time spent up to now is 11.0 secs Computing kpt #: 22 total cpu time spent up to now is 11.4 secs Computing kpt #: 23 total cpu time spent up to now is 11.9 secs Computing kpt #: 24 total cpu time spent up to now is 12.3 secs Computing kpt #: 25 total cpu time spent up to now is 12.6 secs Computing kpt #: 26 total cpu time spent up to now is 13.0 secs Computing kpt #: 27 total cpu time spent up to now is 13.4 secs Computing kpt #: 28 total cpu time spent up to now is 13.8 secs Computing kpt #: 29 total cpu time spent up to now is 14.2 secs Computing kpt #: 30 total cpu time spent up to now is 14.6 secs Computing kpt #: 31 total cpu time spent up to now is 15.0 secs Computing kpt #: 32 total cpu time spent up to now is 15.4 secs Computing kpt #: 33 total cpu time spent up to now is 15.8 secs Computing kpt #: 34 total cpu time spent up to now is 16.2 secs Computing kpt #: 35 total cpu time spent up to now is 16.6 secs Computing kpt #: 36 total cpu time spent up to now is 17.0 secs Computing kpt #: 37 total cpu time spent up to now is 17.4 secs Computing kpt #: 38 total cpu time spent up to now is 17.8 secs Computing kpt #: 39 total cpu time spent up to now is 18.2 secs Computing kpt #: 40 total cpu time spent up to now is 18.6 secs Computing kpt #: 41 total cpu time spent up to now is 19.0 secs Computing kpt #: 42 total cpu time spent up to now is 19.4 secs Computing kpt #: 43 total cpu time spent up to now is 19.8 secs Computing kpt #: 44 total cpu time spent up to now is 20.2 secs Computing kpt #: 45 total cpu time spent up to now is 20.6 secs Computing kpt #: 46 total cpu time spent up to now is 21.0 secs Computing kpt #: 47 total cpu time spent up to now is 21.4 secs Computing kpt #: 48 total cpu time spent up to now is 21.8 secs Computing kpt #: 49 total cpu time spent up to now is 22.2 secs Computing kpt #: 50 total cpu time spent up to now is 22.6 secs Computing kpt #: 51 total cpu time spent up to now is 23.0 secs Computing kpt #: 52 total cpu time spent up to now is 23.5 secs Computing kpt #: 53 total cpu time spent up to now is 23.9 secs Computing kpt #: 54 total cpu time spent up to now is 24.3 secs Computing kpt #: 55 total cpu time spent up to now is 24.7 secs Computing kpt #: 56 total cpu time spent up to now is 25.0 secs Computing kpt #: 57 total cpu time spent up to now is 25.4 secs Computing kpt #: 58 total cpu time spent up to now is 25.8 secs Computing kpt #: 59 total cpu time spent up to now is 26.1 secs Computing kpt #: 60 total cpu time spent up to now is 26.5 secs Computing kpt #: 61 total cpu time spent up to now is 26.9 secs Computing kpt #: 62 total cpu time spent up to now is 27.2 secs Computing kpt #: 63 total cpu time spent up to now is 27.6 secs Computing kpt #: 64 total cpu time spent up to now is 27.9 secs Computing kpt #: 65 total cpu time spent up to now is 28.3 secs Computing kpt #: 66 total cpu time spent up to now is 28.7 secs Computing kpt #: 67 total cpu time spent up to now is 29.1 secs Computing kpt #: 68 total cpu time spent up to now is 29.4 secs Computing kpt #: 69 total cpu time spent up to now is 29.8 secs Computing kpt #: 70 total cpu time spent up to now is 30.2 secs Computing kpt #: 71 total cpu time spent up to now is 30.6 secs Computing kpt #: 72 total cpu time spent up to now is 31.0 secs Computing kpt #: 73 total cpu time spent up to now is 31.4 secs Computing kpt #: 74 total cpu time spent up to now is 31.8 secs Computing kpt #: 75 total cpu time spent up to now is 32.2 secs Computing kpt #: 76 total cpu time spent up to now is 32.5 secs Computing kpt #: 77 total cpu time spent up to now is 32.9 secs Computing kpt #: 78 total cpu time spent up to now is 33.3 secs Computing kpt #: 79 total cpu time spent up to now is 33.7 secs Computing kpt #: 80 total cpu time spent up to now is 34.1 secs Computing kpt #: 81 total cpu time spent up to now is 34.5 secs Computing kpt #: 82 total cpu time spent up to now is 34.9 secs Computing kpt #: 83 total cpu time spent up to now is 35.3 secs Computing kpt #: 84 total cpu time spent up to now is 35.7 secs Computing kpt #: 85 total cpu time spent up to now is 36.1 secs Computing kpt #: 86 total cpu time spent up to now is 36.5 secs Computing kpt #: 87 total cpu time spent up to now is 36.9 secs Computing kpt #: 88 total cpu time spent up to now is 37.3 secs Computing kpt #: 89 total cpu time spent up to now is 37.8 secs Computing kpt #: 90 total cpu time spent up to now is 38.2 secs Computing kpt #: 91 total cpu time spent up to now is 38.6 secs Computing kpt #: 92 total cpu time spent up to now is 39.0 secs Computing kpt #: 93 total cpu time spent up to now is 39.4 secs Computing kpt #: 94 total cpu time spent up to now is 39.8 secs Computing kpt #: 95 total cpu time spent up to now is 40.2 secs Computing kpt #: 96 total cpu time spent up to now is 40.6 secs Computing kpt #: 97 total cpu time spent up to now is 41.0 secs Computing kpt #: 98 total cpu time spent up to now is 41.4 secs Computing kpt #: 99 total cpu time spent up to now is 41.8 secs Computing kpt #: 100 total cpu time spent up to now is 42.3 secs Computing kpt #: 101 total cpu time spent up to now is 42.7 secs Computing kpt #: 102 total cpu time spent up to now is 43.1 secs Computing kpt #: 103 total cpu time spent up to now is 43.5 secs Computing kpt #: 104 total cpu time spent up to now is 43.9 secs Computing kpt #: 105 total cpu time spent up to now is 44.3 secs Computing kpt #: 106 total cpu time spent up to now is 44.8 secs Computing kpt #: 107 total cpu time spent up to now is 45.2 secs Computing kpt #: 108 total cpu time spent up to now is 45.6 secs Computing kpt #: 109 total cpu time spent up to now is 46.1 secs Computing kpt #: 110 total cpu time spent up to now is 46.5 secs Computing kpt #: 111 total cpu time spent up to now is 46.9 secs Computing kpt #: 112 total cpu time spent up to now is 47.4 secs Computing kpt #: 113 total cpu time spent up to now is 47.8 secs Computing kpt #: 114 total cpu time spent up to now is 48.3 secs Computing kpt #: 115 total cpu time spent up to now is 48.7 secs Computing kpt #: 116 total cpu time spent up to now is 49.2 secs Computing kpt #: 117 total cpu time spent up to now is 49.6 secs Computing kpt #: 118 total cpu time spent up to now is 50.0 secs Computing kpt #: 119 total cpu time spent up to now is 50.5 secs Computing kpt #: 120 total cpu time spent up to now is 50.9 secs Computing kpt #: 121 total cpu time spent up to now is 51.3 secs Computing kpt #: 122 total cpu time spent up to now is 51.8 secs Computing kpt #: 123 total cpu time spent up to now is 52.2 secs Computing kpt #: 124 total cpu time spent up to now is 52.6 secs Computing kpt #: 125 total cpu time spent up to now is 53.1 secs Computing kpt #: 126 total cpu time spent up to now is 53.5 secs Computing kpt #: 127 total cpu time spent up to now is 53.9 secs Computing kpt #: 128 total cpu time spent up to now is 54.4 secs Computing kpt #: 129 total cpu time spent up to now is 54.9 secs Computing kpt #: 130 total cpu time spent up to now is 55.3 secs Computing kpt #: 131 total cpu time spent up to now is 55.9 secs Computing kpt #: 132 total cpu time spent up to now is 56.3 secs Computing kpt #: 133 total cpu time spent up to now is 56.8 secs Computing kpt #: 134 total cpu time spent up to now is 57.2 secs Computing kpt #: 135 total cpu time spent up to now is 57.6 secs Computing kpt #: 136 total cpu time spent up to now is 58.0 secs Computing kpt #: 137 total cpu time spent up to now is 58.4 secs Computing kpt #: 138 total cpu time spent up to now is 58.8 secs Computing kpt #: 139 total cpu time spent up to now is 59.3 secs Computing kpt #: 140 total cpu time spent up to now is 59.7 secs Computing kpt #: 141 total cpu time spent up to now is 60.1 secs Computing kpt #: 142 total cpu time spent up to now is 60.5 secs Computing kpt #: 143 total cpu time spent up to now is 60.9 secs Computing kpt #: 144 total cpu time spent up to now is 61.4 secs Computing kpt #: 145 total cpu time spent up to now is 61.8 secs Computing kpt #: 146 total cpu time spent up to now is 62.2 secs Computing kpt #: 147 total cpu time spent up to now is 62.6 secs Computing kpt #: 148 total cpu time spent up to now is 63.1 secs Computing kpt #: 149 total cpu time spent up to now is 63.5 secs Computing kpt #: 150 total cpu time spent up to now is 63.9 secs Computing kpt #: 151 total cpu time spent up to now is 64.3 secs Computing kpt #: 152 total cpu time spent up to now is 64.7 secs Computing kpt #: 153 total cpu time spent up to now is 65.2 secs Computing kpt #: 154 total cpu time spent up to now is 65.6 secs Computing kpt #: 155 total cpu time spent up to now is 66.0 secs Computing kpt #: 156 total cpu time spent up to now is 66.5 secs Computing kpt #: 157 total cpu time spent up to now is 66.9 secs Computing kpt #: 158 total cpu time spent up to now is 67.3 secs Computing kpt #: 159 total cpu time spent up to now is 67.8 secs Computing kpt #: 160 total cpu time spent up to now is 68.2 secs Computing kpt #: 161 total cpu time spent up to now is 68.6 secs Computing kpt #: 162 total cpu time spent up to now is 69.0 secs Computing kpt #: 163 total cpu time spent up to now is 69.3 secs Computing kpt #: 164 total cpu time spent up to now is 69.7 secs Computing kpt #: 165 total cpu time spent up to now is 70.1 secs Computing kpt #: 166 total cpu time spent up to now is 70.4 secs Computing kpt #: 167 total cpu time spent up to now is 71.8 secs Computing kpt #: 168 total cpu time spent up to now is 72.2 secs Computing kpt #: 169 total cpu time spent up to now is 72.5 secs Computing kpt #: 170 total cpu time spent up to now is 72.8 secs Computing kpt #: 171 total cpu time spent up to now is 73.2 secs Computing kpt #: 172 total cpu time spent up to now is 73.5 secs Computing kpt #: 173 total cpu time spent up to now is 73.9 secs Computing kpt #: 174 total cpu time spent up to now is 74.2 secs Computing kpt #: 175 total cpu time spent up to now is 74.6 secs Computing kpt #: 176 total cpu time spent up to now is 74.9 secs Computing kpt #: 177 total cpu time spent up to now is 75.2 secs Computing kpt #: 178 total cpu time spent up to now is 75.6 secs Computing kpt #: 179 total cpu time spent up to now is 75.9 secs Computing kpt #: 180 total cpu time spent up to now is 76.3 secs Computing kpt #: 181 total cpu time spent up to now is 76.6 secs Computing kpt #: 182 total cpu time spent up to now is 76.9 secs Computing kpt #: 183 total cpu time spent up to now is 77.3 secs Computing kpt #: 184 total cpu time spent up to now is 77.6 secs Computing kpt #: 185 total cpu time spent up to now is 77.9 secs Computing kpt #: 186 total cpu time spent up to now is 78.3 secs Computing kpt #: 187 total cpu time spent up to now is 78.6 secs Computing kpt #: 188 total cpu time spent up to now is 78.9 secs Computing kpt #: 189 total cpu time spent up to now is 79.3 secs Computing kpt #: 190 total cpu time spent up to now is 79.6 secs Computing kpt #: 191 total cpu time spent up to now is 79.9 secs Computing kpt #: 192 total cpu time spent up to now is 80.3 secs Computing kpt #: 193 total cpu time spent up to now is 80.6 secs Computing kpt #: 194 total cpu time spent up to now is 80.9 secs Computing kpt #: 195 total cpu time spent up to now is 81.3 secs Computing kpt #: 196 total cpu time spent up to now is 81.6 secs Computing kpt #: 197 total cpu time spent up to now is 82.0 secs Computing kpt #: 198 total cpu time spent up to now is 82.3 secs Computing kpt #: 199 total cpu time spent up to now is 82.7 secs Computing kpt #: 200 total cpu time spent up to now is 83.1 secs Computing kpt #: 201 total cpu time spent up to now is 83.4 secs Computing kpt #: 202 total cpu time spent up to now is 83.8 secs Computing kpt #: 203 total cpu time spent up to now is 84.2 secs Computing kpt #: 204 total cpu time spent up to now is 84.5 secs Computing kpt #: 205 total cpu time spent up to now is 84.9 secs Computing kpt #: 206 total cpu time spent up to now is 85.3 secs Computing kpt #: 207 total cpu time spent up to now is 85.7 secs Computing kpt #: 208 total cpu time spent up to now is 86.1 secs Computing kpt #: 209 total cpu time spent up to now is 86.5 secs Computing kpt #: 210 total cpu time spent up to now is 86.9 secs Computing kpt #: 211 total cpu time spent up to now is 87.4 secs Computing kpt #: 212 total cpu time spent up to now is 87.8 secs Computing kpt #: 213 total cpu time spent up to now is 88.2 secs Computing kpt #: 214 total cpu time spent up to now is 88.6 secs Computing kpt #: 215 total cpu time spent up to now is 89.1 secs Computing kpt #: 216 total cpu time spent up to now is 89.5 secs Computing kpt #: 217 total cpu time spent up to now is 89.9 secs Computing kpt #: 218 total cpu time spent up to now is 90.3 secs Computing kpt #: 219 total cpu time spent up to now is 90.7 secs Computing kpt #: 220 total cpu time spent up to now is 91.2 secs Computing kpt #: 221 total cpu time spent up to now is 91.6 secs Computing kpt #: 222 total cpu time spent up to now is 92.0 secs Computing kpt #: 223 total cpu time spent up to now is 92.4 secs Computing kpt #: 224 total cpu time spent up to now is 92.8 secs Computing kpt #: 225 total cpu time spent up to now is 93.1 secs Computing kpt #: 226 total cpu time spent up to now is 93.5 secs Computing kpt #: 227 total cpu time spent up to now is 93.9 secs Computing kpt #: 228 total cpu time spent up to now is 94.4 secs Computing kpt #: 229 total cpu time spent up to now is 94.8 secs Computing kpt #: 230 total cpu time spent up to now is 95.2 secs Computing kpt #: 231 total cpu time spent up to now is 95.6 secs Computing kpt #: 232 total cpu time spent up to now is 96.0 secs Computing kpt #: 233 total cpu time spent up to now is 96.4 secs Computing kpt #: 234 total cpu time spent up to now is 96.8 secs Computing kpt #: 235 total cpu time spent up to now is 97.2 secs Computing kpt #: 236 total cpu time spent up to now is 97.7 secs Computing kpt #: 237 total cpu time spent up to now is 98.1 secs Computing kpt #: 238 total cpu time spent up to now is 98.5 secs Computing kpt #: 239 total cpu time spent up to now is 98.9 secs Computing kpt #: 240 total cpu time spent up to now is 99.3 secs Computing kpt #: 241 total cpu time spent up to now is 99.7 secs Computing kpt #: 242 total cpu time spent up to now is 100.1 secs Computing kpt #: 243 total cpu time spent up to now is 100.5 secs Computing kpt #: 244 total cpu time spent up to now is 100.9 secs Computing kpt #: 245 total cpu time spent up to now is 101.3 secs Computing kpt #: 246 total cpu time spent up to now is 101.7 secs Computing kpt #: 247 total cpu time spent up to now is 102.1 secs Computing kpt #: 248 total cpu time spent up to now is 102.5 secs Computing kpt #: 249 total cpu time spent up to now is 103.0 secs Computing kpt #: 250 total cpu time spent up to now is 103.4 secs Computing kpt #: 251 total cpu time spent up to now is 103.8 secs Computing kpt #: 252 total cpu time spent up to now is 104.2 secs Computing kpt #: 253 total cpu time spent up to now is 104.6 secs Computing kpt #: 254 total cpu time spent up to now is 105.0 secs Computing kpt #: 255 total cpu time spent up to now is 105.4 secs Computing kpt #: 256 total cpu time spent up to now is 105.9 secs Computing kpt #: 257 total cpu time spent up to now is 106.3 secs Computing kpt #: 258 total cpu time spent up to now is 106.7 secs Computing kpt #: 259 total cpu time spent up to now is 107.1 secs Computing kpt #: 260 total cpu time spent up to now is 107.5 secs Computing kpt #: 261 total cpu time spent up to now is 107.9 secs Computing kpt #: 262 total cpu time spent up to now is 108.3 secs Computing kpt #: 263 total cpu time spent up to now is 108.7 secs Computing kpt #: 264 total cpu time spent up to now is 109.1 secs Computing kpt #: 265 total cpu time spent up to now is 109.6 secs Computing kpt #: 266 total cpu time spent up to now is 109.9 secs Computing kpt #: 267 total cpu time spent up to now is 110.3 secs Computing kpt #: 268 total cpu time spent up to now is 110.6 secs Computing kpt #: 269 total cpu time spent up to now is 110.9 secs Computing kpt #: 270 total cpu time spent up to now is 111.3 secs Computing kpt #: 271 total cpu time spent up to now is 111.6 secs Computing kpt #: 272 total cpu time spent up to now is 111.9 secs Computing kpt #: 273 total cpu time spent up to now is 112.3 secs Computing kpt #: 274 total cpu time spent up to now is 112.6 secs Computing kpt #: 275 total cpu time spent up to now is 113.0 secs Computing kpt #: 276 total cpu time spent up to now is 113.3 secs Computing kpt #: 277 total cpu time spent up to now is 113.7 secs Computing kpt #: 278 total cpu time spent up to now is 114.0 secs Computing kpt #: 279 total cpu time spent up to now is 114.4 secs Computing kpt #: 280 total cpu time spent up to now is 114.8 secs Computing kpt #: 281 total cpu time spent up to now is 115.1 secs Computing kpt #: 282 total cpu time spent up to now is 115.5 secs Computing kpt #: 283 total cpu time spent up to now is 115.9 secs Computing kpt #: 284 total cpu time spent up to now is 116.2 secs Computing kpt #: 285 total cpu time spent up to now is 116.6 secs Computing kpt #: 286 total cpu time spent up to now is 117.0 secs Computing kpt #: 287 total cpu time spent up to now is 117.4 secs Computing kpt #: 288 total cpu time spent up to now is 117.8 secs Computing kpt #: 289 total cpu time spent up to now is 118.2 secs Computing kpt #: 290 total cpu time spent up to now is 118.6 secs Computing kpt #: 291 total cpu time spent up to now is 119.0 secs Computing kpt #: 292 total cpu time spent up to now is 119.4 secs Computing kpt #: 293 total cpu time spent up to now is 119.8 secs Computing kpt #: 294 total cpu time spent up to now is 120.2 secs Computing kpt #: 295 total cpu time spent up to now is 120.5 secs Computing kpt #: 296 total cpu time spent up to now is 121.0 secs Computing kpt #: 297 total cpu time spent up to now is 121.4 secs Computing kpt #: 298 total cpu time spent up to now is 121.8 secs Computing kpt #: 299 total cpu time spent up to now is 122.2 secs Computing kpt #: 300 total cpu time spent up to now is 122.6 secs Computing kpt #: 301 total cpu time spent up to now is 123.0 secs Computing kpt #: 302 total cpu time spent up to now is 123.4 secs Computing kpt #: 303 total cpu time spent up to now is 123.8 secs Computing kpt #: 304 total cpu time spent up to now is 124.2 secs Computing kpt #: 305 total cpu time spent up to now is 124.7 secs Computing kpt #: 306 total cpu time spent up to now is 125.1 secs Computing kpt #: 307 total cpu time spent up to now is 125.5 secs Computing kpt #: 308 total cpu time spent up to now is 126.0 secs Computing kpt #: 309 total cpu time spent up to now is 126.4 secs Computing kpt #: 310 total cpu time spent up to now is 126.9 secs Computing kpt #: 311 total cpu time spent up to now is 127.3 secs ethr = 2.27E-08, avg # of iterations = 17.5 total cpu time spent up to now is 127.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3875 PWs) bands (ev): -27.2222 -27.2222 -10.0493 -10.0493 -8.9714 -8.9714 -8.8442 -8.8442 -3.7751 -3.7751 -2.6351 -2.6351 0.6082 0.6082 0.6311 0.6311 0.7244 0.7244 0.7253 0.7253 0.9788 0.9788 0.9842 0.9842 1.0649 1.0649 1.1680 1.1680 1.2292 1.2292 1.2433 1.2433 2.9484 2.9484 6.7015 6.7015 6.8442 6.8442 7.8254 7.8254 8.1064 8.1064 8.1813 8.1813 8.3922 8.3922 8.8237 8.8237 10.1402 10.1402 10.9910 10.9910 k = 0.0116 0.0067-0.0000 ( 3871 PWs) bands (ev): -27.2221 -27.2221 -10.0493 -10.0493 -8.9714 -8.9714 -8.8444 -8.8444 -3.7740 -3.7740 -2.6349 -2.6349 0.6083 0.6083 0.6312 0.6312 0.7226 0.7226 0.7270 0.7270 0.9784 0.9784 0.9847 0.9847 1.0651 1.0651 1.1680 1.1680 1.2290 1.2290 1.2432 1.2432 2.9501 2.9501 6.6933 6.6933 6.8357 6.8357 7.8181 7.8181 8.0943 8.0943 8.1646 8.1646 8.4072 8.4072 8.8473 8.8473 10.1456 10.1456 10.9972 10.9972 k = 0.0233 0.0134-0.0000 ( 3863 PWs) bands (ev): -27.2221 -27.2221 -10.0495 -10.0495 -8.9714 -8.9714 -8.8451 -8.8451 -3.7708 -3.7708 -2.6340 -2.6340 0.6085 0.6085 0.6315 0.6315 0.7205 0.7205 0.7291 0.7291 0.9774 0.9774 0.9860 0.9860 1.0655 1.0655 1.1683 1.1683 1.2284 1.2284 1.2431 1.2431 2.9551 2.9551 6.6657 6.6657 6.8148 6.8148 7.7940 7.7940 8.0500 8.0500 8.1354 8.1354 8.4504 8.4504 8.9080 8.9080 10.1616 10.1616 11.0155 11.0155 k = 0.0349 0.0201-0.0000 ( 3863 PWs) bands (ev): -27.2220 -27.2220 -10.0499 -10.0499 -8.9715 -8.9715 -8.8462 -8.8462 -3.7653 -3.7653 -2.6327 -2.6327 0.6089 0.6089 0.6320 0.6320 0.7184 0.7184 0.7313 0.7313 0.9762 0.9762 0.9875 0.9875 1.0662 1.0662 1.1686 1.1686 1.2273 1.2273 1.2429 1.2429 2.9634 2.9634 6.6135 6.6135 6.7911 6.7911 7.7454 7.7454 7.9827 7.9827 8.1105 8.1105 8.5177 8.5177 8.9875 8.9875 10.1878 10.1878 11.0450 11.0450 k = 0.0465 0.0269-0.0000 ( 3859 PWs) bands (ev): -27.2219 -27.2219 -10.0503 -10.0503 -8.9716 -8.9716 -8.8477 -8.8477 -3.7577 -3.7577 -2.6308 -2.6308 0.6094 0.6094 0.6327 0.6327 0.7164 0.7164 0.7334 0.7334 0.9750 0.9750 0.9893 0.9893 1.0671 1.0671 1.1691 1.1691 1.2258 1.2258 1.2427 1.2427 2.9750 2.9750 6.5366 6.5366 6.7699 6.7699 7.6640 7.6640 7.9199 7.9199 8.0844 8.0844 8.6037 8.6037 9.0727 9.0727 10.2232 10.2232 11.0842 11.0842 k = 0.0581 0.0336-0.0000 ( 3859 PWs) bands (ev): -27.2217 -27.2217 -10.0509 -10.0509 -8.9718 -8.9718 -8.8497 -8.8497 -3.7480 -3.7480 -2.6284 -2.6284 0.6101 0.6101 0.6336 0.6336 0.7143 0.7143 0.7356 0.7356 0.9739 0.9739 0.9911 0.9911 1.0682 1.0682 1.1698 1.1698 1.2237 1.2237 1.2426 1.2426 2.9898 2.9898 6.4406 6.4406 6.7505 6.7505 7.5531 7.5531 7.8697 7.8697 8.0541 8.0541 8.7030 8.7030 9.1564 9.1564 10.2666 10.2666 11.1309 11.1309 k = 0.0698 0.0403-0.0000 ( 3873 PWs) bands (ev): -27.2215 -27.2215 -10.0517 -10.0517 -8.9720 -8.9720 -8.8520 -8.8520 -3.7362 -3.7362 -2.6254 -2.6254 0.6109 0.6109 0.6347 0.6347 0.7123 0.7123 0.7377 0.7377 0.9728 0.9728 0.9930 0.9930 1.0696 1.0696 1.1705 1.1705 1.2210 1.2210 1.2426 1.2426 3.0077 3.0077 6.3313 6.3313 6.7311 6.7311 7.4239 7.4239 7.8263 7.8263 8.0193 8.0193 8.8112 8.8112 9.2354 9.2354 10.3163 10.3163 11.1836 11.1836 k = 0.0814 0.0470-0.0000 ( 3881 PWs) bands (ev): -27.2213 -27.2213 -10.0525 -10.0525 -8.9722 -8.9722 -8.8547 -8.8547 -3.7223 -3.7223 -2.6220 -2.6220 0.6118 0.6118 0.6360 0.6360 0.7103 0.7103 0.7398 0.7398 0.9718 0.9718 0.9949 0.9949 1.0711 1.0711 1.1714 1.1714 1.2179 1.2179 1.2428 1.2428 3.0287 3.0287 6.2128 6.2128 6.7106 6.7106 7.2852 7.2852 7.7846 7.7846 7.9803 7.9803 8.9242 8.9242 9.3081 9.3081 10.3706 10.3706 11.2413 11.2413 k = 0.0930 0.0537-0.0000 ( 3885 PWs) bands (ev): -27.2211 -27.2211 -10.0535 -10.0535 -8.9725 -8.9725 -8.8578 -8.8578 -3.7063 -3.7063 -2.6181 -2.6181 0.6129 0.6129 0.6375 0.6375 0.7085 0.7085 0.7420 0.7420 0.9710 0.9710 0.9969 0.9969 1.0727 1.0727 1.1724 1.1724 1.2144 1.2144 1.2431 1.2431 3.0526 3.0526 6.0880 6.0880 6.6886 6.6886 7.1420 7.1420 7.7419 7.7419 7.9374 7.9374 9.0388 9.0388 9.3744 9.3744 10.4275 10.4275 11.3026 11.3026 k = 0.1047 0.0604-0.0000 ( 3879 PWs) bands (ev): -27.2208 -27.2208 -10.0546 -10.0546 -8.9729 -8.9729 -8.8611 -8.8611 -3.6884 -3.6884 -2.6137 -2.6137 0.6142 0.6142 0.6392 0.6392 0.7067 0.7067 0.7442 0.7442 0.9703 0.9703 0.9990 0.9990 1.0744 1.0744 1.1734 1.1734 1.2106 1.2106 1.2436 1.2436 3.0793 3.0793 5.9587 5.9587 6.6647 6.6647 6.9969 6.9969 7.6975 7.6975 7.8913 7.8913 9.1516 9.1516 9.4347 9.4347 10.4856 10.4856 11.3637 11.3637 k = 0.1163 0.0671-0.0000 ( 3871 PWs) bands (ev): -27.2205 -27.2205 -10.0559 -10.0559 -8.9733 -8.9733 -8.8647 -8.8647 -3.6685 -3.6685 -2.6090 -2.6090 0.6156 0.6156 0.6411 0.6411 0.7050 0.7050 0.7464 0.7464 0.9698 0.9698 1.0011 1.0011 1.0763 1.0763 1.1745 1.1745 1.2067 1.2067 1.2443 1.2443 3.1088 3.1088 5.8264 5.8264 6.6388 6.6388 6.8517 6.8517 7.6509 7.6509 7.8424 7.8424 9.2596 9.2596 9.4897 9.4897 10.5439 10.5439 11.3358 11.3358 k = 0.1279 0.0738-0.0000 ( 3869 PWs) bands (ev): -27.2201 -27.2201 -10.0572 -10.0572 -8.9738 -8.9738 -8.8685 -8.8685 -3.6468 -3.6468 -2.6038 -2.6038 0.6171 0.6171 0.6432 0.6432 0.7034 0.7034 0.7487 0.7487 0.9695 0.9695 1.0032 1.0032 1.0781 1.0781 1.1753 1.1753 1.2028 1.2028 1.2452 1.2452 3.1408 3.1408 5.6920 5.6920 6.6100 6.6100 6.7087 6.7087 7.6023 7.6023 7.7912 7.7912 9.3586 9.3586 9.5411 9.5411 10.6021 10.6021 11.3089 11.3089 k = 0.1395 0.0806-0.0000 ( 3873 PWs) bands (ev): -27.2198 -27.2198 -10.0587 -10.0587 -8.9745 -8.9745 -8.8725 -8.8725 -3.6233 -3.6233 -2.5983 -2.5983 0.6188 0.6188 0.6454 0.6454 0.7018 0.7018 0.7509 0.7509 0.9693 0.9693 1.0054 1.0054 1.0799 1.0799 1.1756 1.1756 1.1993 1.1993 1.2462 1.2462 3.1752 3.1752 5.5563 5.5563 6.5534 6.5534 6.5936 6.5936 7.5518 7.5518 7.7384 7.7384 9.4427 9.4427 9.5923 9.5923 10.6601 10.6601 11.2935 11.2935 k = 0.1512 0.0873-0.0000 ( 3873 PWs) bands (ev): -27.2194 -27.2194 -10.0603 -10.0603 -8.9752 -8.9752 -8.8766 -8.8766 -3.5980 -3.5980 -2.5924 -2.5924 0.6206 0.6206 0.6479 0.6479 0.7005 0.7005 0.7532 0.7532 0.9693 0.9693 1.0076 1.0076 1.0817 1.0817 1.1750 1.1750 1.1966 1.1966 1.2475 1.2475 3.2117 3.2117 5.4198 5.4198 6.4201 6.4201 6.5562 6.5562 7.4996 7.4996 7.6841 7.6841 9.5043 9.5043 9.6492 9.6492 10.7187 10.7187 11.2904 11.2904 k = 0.1628 0.0940-0.0000 ( 3869 PWs) bands (ev): -27.2190 -27.2190 -10.0620 -10.0620 -8.9762 -8.9762 -8.8808 -8.8808 -3.5711 -3.5711 -2.5863 -2.5863 0.6227 0.6227 0.6505 0.6505 0.6992 0.6992 0.7556 0.7556 0.9695 0.9695 1.0099 1.0099 1.0833 1.0833 1.1731 1.1731 1.1953 1.1953 1.2490 1.2490 3.2502 3.2502 5.2830 5.2830 6.2836 6.2836 6.5236 6.5236 7.4460 7.4460 7.6290 7.6290 9.5399 9.5399 9.7138 9.7138 10.7782 10.7782 11.2993 11.2993 k = 0.1744 0.1007-0.0000 ( 3877 PWs) bands (ev): -27.2186 -27.2186 -10.0638 -10.0638 -8.9772 -8.9772 -8.8850 -8.8850 -3.5426 -3.5426 -2.5799 -2.5799 0.6248 0.6248 0.6533 0.6533 0.6980 0.6980 0.7579 0.7579 0.9699 0.9699 1.0122 1.0122 1.0847 1.0847 1.1698 1.1698 1.1953 1.1953 1.2508 1.2508 3.2904 3.2904 5.1463 5.1463 6.1500 6.1500 6.4905 6.4905 7.3911 7.3911 7.5732 7.5732 9.5542 9.5542 9.7818 9.7818 10.8385 10.8385 11.3189 11.3189 k = 0.1860 0.1074-0.0000 ( 3873 PWs) bands (ev): -27.2182 -27.2182 -10.0656 -10.0656 -8.9785 -8.9785 -8.8891 -8.8891 -3.5126 -3.5126 -2.5733 -2.5733 0.6272 0.6272 0.6563 0.6563 0.6971 0.6971 0.7603 0.7603 0.9706 0.9706 1.0145 1.0145 1.0861 1.0861 1.1656 1.1656 1.1963 1.1963 1.2530 1.2530 3.3320 3.3320 5.0100 5.0100 6.0203 6.0203 6.4566 6.4566 7.3351 7.3351 7.5173 7.5173 9.5522 9.5522 9.8490 9.8490 10.8987 10.8987 11.3470 11.3470 k = 0.1977 0.1141-0.0000 ( 3867 PWs) bands (ev): -27.2177 -27.2177 -10.0676 -10.0676 -8.9800 -8.9800 -8.8931 -8.8931 -3.4812 -3.4812 -2.5665 -2.5665 0.6297 0.6297 0.6594 0.6594 0.6963 0.6963 0.7628 0.7628 0.9714 0.9714 1.0169 1.0169 1.0872 1.0872 1.1609 1.1609 1.1979 1.1979 1.2555 1.2555 3.3746 3.3746 4.8745 4.8745 5.8948 5.8948 6.4220 6.4220 7.2782 7.2782 7.4615 7.4615 9.5377 9.5377 9.9143 9.9143 10.9569 10.9569 11.3815 11.3815 k = 0.2093 0.1208-0.0000 ( 3875 PWs) bands (ev): -27.2173 -27.2173 -10.0697 -10.0697 -8.9817 -8.9817 -8.8969 -8.8969 -3.4486 -3.4486 -2.5597 -2.5597 0.6324 0.6324 0.6627 0.6627 0.6956 0.6956 0.7653 0.7653 0.9725 0.9725 1.0192 1.0192 1.0880 1.0880 1.1559 1.1559 1.1998 1.1998 1.2584 1.2584 3.4180 3.4180 4.7402 4.7402 5.7743 5.7743 6.3869 6.3869 7.2206 7.2206 7.4062 7.4062 9.5133 9.5133 9.9775 9.9775 11.0110 11.0110 11.4202 11.4202 k = 0.2209 0.1276-0.0000 ( 3871 PWs) bands (ev): -27.2168 -27.2168 -10.0718 -10.0718 -8.9837 -8.9837 -8.9005 -8.9005 -3.4147 -3.4147 -2.5529 -2.5529 0.6354 0.6354 0.6661 0.6661 0.6951 0.6951 0.7679 0.7679 0.9737 0.9737 1.0216 1.0216 1.0886 1.0886 1.1509 1.1509 1.2018 1.2018 1.2618 1.2618 3.4614 3.4614 4.6072 4.6072 5.6590 5.6590 6.3514 6.3514 7.1622 7.1622 7.3516 7.3516 9.4813 9.4813 10.0388 10.0388 11.0593 11.0593 11.4611 11.4611 k = 0.2326 0.1343-0.0000 ( 3869 PWs) bands (ev): -27.2163 -27.2163 -10.0740 -10.0740 -8.9860 -8.9860 -8.9038 -8.9038 -3.3798 -3.3798 -2.5461 -2.5461 0.6384 0.6384 0.6697 0.6697 0.6948 0.6948 0.7706 0.7706 0.9752 0.9752 1.0240 1.0240 1.0889 1.0889 1.1459 1.1459 1.2038 1.2038 1.2656 1.2656 3.5045 3.5045 4.4760 4.4760 5.5497 5.5497 6.3157 6.3157 7.1033 7.1033 7.2980 7.2980 9.4438 9.4438 10.0985 10.0985 11.1005 11.1005 11.5028 11.5028 k = 0.2442 0.1410-0.0000 ( 3865 PWs) bands (ev): -27.2158 -27.2158 -10.0762 -10.0762 -8.9886 -8.9886 -8.9068 -8.9068 -3.3440 -3.3440 -2.5393 -2.5393 0.6417 0.6417 0.6733 0.6733 0.6947 0.6947 0.7733 0.7733 0.9770 0.9770 1.0264 1.0264 1.0889 1.0889 1.1412 1.1412 1.2058 1.2058 1.2698 1.2698 3.5464 3.5464 4.3469 4.3469 5.4468 5.4468 6.2800 6.2800 7.0439 7.0439 7.2458 7.2458 9.4026 9.4026 10.1566 10.1566 11.1345 11.1345 11.5441 11.5441 k = 0.2558 0.1477-0.0000 ( 3865 PWs) bands (ev): -27.2154 -27.2154 -10.0785 -10.0785 -8.9914 -8.9914 -8.9096 -8.9096 -3.3074 -3.3074 -2.5328 -2.5328 0.6451 0.6451 0.6771 0.6771 0.6949 0.6949 0.7761 0.7761 0.9789 0.9789 1.0288 1.0288 1.0885 1.0885 1.1367 1.1367 1.2077 1.2077 1.2745 1.2745 3.5862 3.5862 4.2205 4.2205 5.3511 5.3511 6.2446 6.2446 6.9840 6.9840 7.1950 7.1950 9.3591 9.3591 10.2131 10.2131 11.1615 11.1615 11.5839 11.5839 k = 0.2674 0.1544-0.0000 ( 3863 PWs) bands (ev): -27.2149 -27.2149 -10.0808 -10.0808 -8.9944 -8.9944 -8.9119 -8.9119 -3.2701 -3.2701 -2.5265 -2.5265 0.6487 0.6487 0.6807 0.6807 0.6955 0.6955 0.7791 0.7791 0.9811 0.9811 1.0312 1.0312 1.0878 1.0878 1.1326 1.1326 1.2094 1.2094 1.2795 1.2795 3.6223 3.6223 4.0977 4.0977 5.2635 5.2635 6.2094 6.2094 6.9237 6.9237 7.1460 7.1460 9.3143 9.3143 10.2678 10.2678 11.1820 11.1820 11.6216 11.6216 k = 0.2791 0.1611-0.0000 ( 3863 PWs) bands (ev): -27.2144 -27.2144 -10.0831 -10.0831 -8.9977 -8.9977 -8.9140 -8.9140 -3.2323 -3.2323 -2.5204 -2.5204 0.6523 0.6523 0.6842 0.6842 0.6967 0.6967 0.7821 0.7821 0.9834 0.9834 1.0335 1.0335 1.0868 1.0868 1.1289 1.1289 1.2111 1.2111 1.2848 1.2848 3.6523 3.6523 3.9803 3.9803 5.1848 5.1848 6.1749 6.1749 6.8631 6.8631 7.0988 7.0988 9.2693 9.2693 10.3203 10.3203 11.1963 11.1963 11.6571 11.6571 k = 0.2907 0.1678-0.0000 ( 3879 PWs) bands (ev): -27.2139 -27.2139 -10.0854 -10.0854 -9.0011 -9.0011 -8.9157 -8.9157 -3.1941 -3.1941 -2.5148 -2.5148 0.6559 0.6559 0.6871 0.6871 0.6987 0.6987 0.7853 0.7853 0.9859 0.9859 1.0357 1.0357 1.0855 1.0855 1.1257 1.1257 1.2127 1.2127 1.2904 1.2904 3.6698 3.6698 3.8738 3.8738 5.1162 5.1162 6.1410 6.1410 6.8022 6.8022 7.0537 7.0537 9.2246 9.2246 10.3705 10.3705 11.2046 11.2046 11.6907 11.6907 k = 0.3023 0.1745-0.0000 ( 3877 PWs) bands (ev): -27.2135 -27.2135 -10.0877 -10.0877 -9.0047 -9.0047 -8.9172 -8.9172 -3.1557 -3.1557 -2.5097 -2.5097 0.6594 0.6594 0.6894 0.6894 0.7018 0.7018 0.7888 0.7888 0.9886 0.9886 1.0378 1.0378 1.0839 1.0839 1.1230 1.1230 1.2142 1.2142 1.2961 1.2961 3.6529 3.6529 3.7992 3.7992 5.0586 5.0586 6.1080 6.1080 6.7412 6.7412 7.0106 7.0106 9.1808 9.1808 10.4178 10.4178 11.2069 11.2069 11.7231 11.7231 k = 0.3140 0.1813-0.0000 ( 3875 PWs) bands (ev): -27.2130 -27.2130 -10.0900 -10.0900 -9.0083 -9.0083 -8.9183 -8.9183 -3.1173 -3.1173 -2.5051 -2.5051 0.6629 0.6629 0.6911 0.6911 0.7058 0.7058 0.7924 0.7924 0.9914 0.9914 1.0399 1.0399 1.0822 1.0822 1.1208 1.1208 1.2157 1.2157 1.3018 1.3018 3.5802 3.5802 3.7773 3.7773 5.0133 5.0133 6.0761 6.0761 6.6801 6.6801 6.9698 6.9698 9.1384 9.1384 10.4620 10.4620 11.2030 11.2030 11.7555 11.7555 k = 0.3256 0.1880-0.0000 ( 3883 PWs) bands (ev): -27.2126 -27.2126 -10.0922 -10.0922 -9.0120 -9.0120 -8.9193 -8.9193 -3.0790 -3.0790 -2.5012 -2.5012 0.6661 0.6661 0.6925 0.6925 0.7105 0.7105 0.7963 0.7963 0.9942 0.9942 1.0418 1.0418 1.0804 1.0804 1.1191 1.1191 1.2172 1.2172 1.3074 1.3074 3.4836 3.4836 3.7754 3.7754 4.9808 4.9808 6.0453 6.0453 6.6191 6.6191 6.9312 6.9312 9.0976 9.0976 10.5028 10.5028 11.1927 11.1927 11.7893 11.7893 k = 0.3372 0.1947-0.0000 ( 3875 PWs) bands (ev): -27.2122 -27.2122 -10.0944 -10.0944 -9.0156 -9.0156 -8.9200 -8.9200 -3.0409 -3.0409 -2.4980 -2.4980 0.6691 0.6691 0.6938 0.6938 0.7157 0.7157 0.8005 0.8005 0.9970 0.9970 1.0435 1.0435 1.0788 1.0788 1.1179 1.1179 1.2188 1.2188 1.3129 1.3129 3.3838 3.3838 3.7730 3.7730 4.9616 4.9616 6.0158 6.0158 6.5581 6.5581 6.8950 6.8950 9.0587 9.0587 10.5401 10.5401 11.1761 11.1761 11.8258 11.8258 k = 0.3488 0.2014-0.0000 ( 3871 PWs) bands (ev): -27.2118 -27.2118 -10.0965 -10.0965 -9.0192 -9.0192 -8.9206 -8.9206 -3.0034 -3.0034 -2.4956 -2.4956 0.6717 0.6717 0.6950 0.6950 0.7212 0.7212 0.8050 0.8050 0.9997 0.9997 1.0449 1.0449 1.0777 1.0777 1.1172 1.1172 1.2205 1.2205 1.3179 1.3179 3.2860 3.2860 3.7652 3.7652 4.9553 4.9553 5.9878 5.9878 6.4974 6.4974 6.8611 6.8611 9.0220 9.0220 10.5739 10.5739 11.1537 11.1537 11.8659 11.8659 k = 0.3605 0.2081-0.0000 ( 3867 PWs) bands (ev): -27.2114 -27.2114 -10.0985 -10.0985 -9.0227 -9.0227 -8.9210 -8.9210 -2.9665 -2.9665 -2.4942 -2.4942 0.6741 0.6741 0.6963 0.6963 0.7267 0.7267 0.8099 0.8099 1.0023 1.0023 1.0457 1.0457 1.0772 1.0772 1.1169 1.1169 1.2223 1.2223 1.3225 1.3225 3.1921 3.1921 3.7516 3.7516 4.9610 4.9610 5.9614 5.9614 6.4369 6.4369 6.8296 6.8296 8.9874 8.9874 10.6041 10.6041 11.1264 11.1264 11.9101 11.9101 k = 0.3721 0.2148-0.0000 ( 3873 PWs) bands (ev): -27.2110 -27.2110 -10.1004 -10.1004 -9.0260 -9.0260 -8.9214 -8.9214 -2.9304 -2.9304 -2.4937 -2.4937 0.6761 0.6761 0.6975 0.6975 0.7323 0.7323 0.8150 0.8150 1.0046 1.0046 1.0459 1.0459 1.0776 1.0776 1.1170 1.1170 1.2243 1.2243 1.3264 1.3264 3.1029 3.1029 3.7328 3.7328 4.9774 4.9774 5.9366 5.9366 6.3769 6.3769 6.8005 6.8005 8.9552 8.9552 10.6310 10.6310 11.0954 11.0954 11.9583 11.9583 k = 0.3837 0.2215-0.0000 ( 3872 PWs) bands (ev): -27.2107 -27.2107 -10.1022 -10.1022 -9.0291 -9.0291 -8.9216 -8.9216 -2.8954 -2.8954 -2.4943 -2.4943 0.6778 0.6778 0.6987 0.6987 0.7376 0.7376 0.8206 0.8206 1.0067 1.0067 1.0454 1.0454 1.0789 1.0789 1.1176 1.1176 1.2266 1.2266 1.3295 1.3295 3.0192 3.0192 3.7101 3.7101 5.0027 5.0027 5.9137 5.9137 6.3174 6.3174 6.7739 6.7739 8.9256 8.9256 10.6547 10.6547 11.0620 11.0620 12.0101 12.0101 k = 0.3953 0.2283-0.0000 ( 3864 PWs) bands (ev): -27.2104 -27.2104 -10.1038 -10.1038 -9.0320 -9.0320 -8.9217 -8.9217 -2.8616 -2.8616 -2.4959 -2.4959 0.6792 0.6792 0.6999 0.6999 0.7428 0.7428 0.8263 0.8263 1.0084 1.0084 1.0442 1.0442 1.0810 1.0810 1.1188 1.1188 1.2292 1.2292 1.3316 1.3316 2.9414 2.9414 3.6850 3.6850 5.0352 5.0352 5.8927 5.8927 6.2587 6.2587 6.7498 6.7498 8.8984 8.8984 10.6755 10.6755 11.0277 11.0277 12.0647 12.0647 k = 0.4070 0.2350-0.0000 ( 3860 PWs) bands (ev): -27.2101 -27.2101 -10.1054 -10.1054 -9.0347 -9.0347 -8.9218 -8.9218 -2.8293 -2.8293 -2.4988 -2.4988 0.6805 0.6805 0.7010 0.7010 0.7475 0.7475 0.8322 0.8322 1.0099 1.0099 1.0425 1.0425 1.0837 1.0837 1.1206 1.1206 1.2323 1.2323 1.3326 1.3326 2.8701 2.8701 3.6589 3.6589 5.0731 5.0731 5.8737 5.8737 6.2010 6.2010 6.7281 6.7281 8.8739 8.8739 10.6936 10.6936 10.9936 10.9936 12.1212 12.1212 k = 0.4186 0.2417-0.0000 ( 3862 PWs) bands (ev): -27.2099 -27.2099 -10.1067 -10.1067 -9.0371 -9.0371 -8.9218 -8.9218 -2.7986 -2.7986 -2.5028 -2.5028 0.6815 0.6815 0.7019 0.7019 0.7518 0.7518 0.8381 0.8381 1.0111 1.0111 1.0405 1.0405 1.0864 1.0864 1.1230 1.1230 1.2359 1.2359 1.3324 1.3324 2.8058 2.8058 3.6332 3.6332 5.1145 5.1145 5.8567 5.8567 6.1447 6.1447 6.7090 6.7090 8.8522 8.8522 10.7094 10.7094 10.9608 10.9608 12.1785 12.1785 k = 0.4302 0.2484-0.0000 ( 3854 PWs) bands (ev): -27.2096 -27.2096 -10.1079 -10.1079 -9.0392 -9.0392 -8.9219 -8.9219 -2.7699 -2.7699 -2.5079 -2.5079 0.6824 0.6824 0.7028 0.7028 0.7556 0.7556 0.8439 0.8439 1.0121 1.0121 1.0383 1.0383 1.0890 1.0890 1.1261 1.1261 1.2401 1.2401 1.3308 1.3308 2.7489 2.7489 3.6089 3.6089 5.1580 5.1580 5.8419 5.8419 6.0903 6.0903 6.6923 6.6923 8.8332 8.8332 10.7231 10.7231 10.9302 10.9302 12.2352 12.2352 k = 0.4419 0.2551-0.0000 ( 3850 PWs) bands (ev): -27.2094 -27.2094 -10.1090 -10.1090 -9.0410 -9.0410 -8.9218 -8.9218 -2.7434 -2.7434 -2.5140 -2.5140 0.6831 0.6831 0.7035 0.7035 0.7589 0.7589 0.8492 0.8492 1.0130 1.0130 1.0361 1.0361 1.0912 1.0912 1.1295 1.1295 1.2451 1.2451 1.3280 1.3280 2.6999 2.6999 3.5870 3.5870 5.2017 5.2017 5.8294 5.8294 6.0387 6.0387 6.6782 6.6782 8.8170 8.8170 10.7348 10.7348 10.9027 10.9027 12.2898 12.2898 k = 0.4535 0.2618-0.0000 ( 3846 PWs) bands (ev): -27.2093 -27.2093 -10.1099 -10.1099 -9.0425 -9.0425 -8.9218 -8.9218 -2.7197 -2.7197 -2.5209 -2.5209 0.6836 0.6836 0.7041 0.7041 0.7615 0.7615 0.8539 0.8539 1.0137 1.0137 1.0340 1.0340 1.0929 1.0929 1.1329 1.1329 1.2506 1.2506 1.3240 1.3240 2.6592 2.6592 3.5681 3.5681 5.2436 5.2436 5.8192 5.8192 5.9911 5.9911 6.6667 6.6667 8.8037 8.8037 10.7449 10.7449 10.8787 10.8787 12.3405 12.3405 k = 0.4651 0.2685-0.0000 ( 3848 PWs) bands (ev): -27.2092 -27.2092 -10.1105 -10.1105 -9.0437 -9.0437 -8.9218 -8.9218 -2.6992 -2.6992 -2.5281 -2.5281 0.6841 0.6841 0.7046 0.7046 0.7636 0.7636 0.8578 0.8578 1.0144 1.0144 1.0322 1.0322 1.0941 1.0941 1.1361 1.1361 1.2566 1.2566 1.3191 1.3191 2.6271 2.6271 3.5528 3.5528 5.2815 5.2815 5.8114 5.8114 5.9492 5.9492 6.6577 6.6577 8.7933 8.7933 10.7533 10.7533 10.8587 10.8587 12.3850 12.3850 k = 0.4767 0.2752-0.0000 ( 3846 PWs) bands (ev): -27.2091 -27.2091 -10.1110 -10.1110 -9.0446 -9.0446 -8.9218 -8.9218 -2.6830 -2.6830 -2.5347 -2.5347 0.6844 0.6844 0.7049 0.7049 0.7651 0.7651 0.8607 0.8607 1.0150 1.0150 1.0306 1.0306 1.0949 1.0949 1.1386 1.1386 1.2625 1.2625 1.3139 1.3139 2.6040 2.6040 3.5416 3.5416 5.3123 5.3123 5.8061 5.8061 5.9156 5.9156 6.6513 6.6513 8.7858 8.7858 10.7601 10.7601 10.8434 10.8434 12.4204 12.4204 k = 0.4884 0.2820-0.0000 ( 3842 PWs) bands (ev): -27.2090 -27.2090 -10.1113 -10.1113 -9.0451 -9.0451 -8.9218 -8.9218 -2.6723 -2.6723 -2.5396 -2.5396 0.6846 0.6846 0.7051 0.7051 0.7660 0.7660 0.8626 0.8626 1.0154 1.0154 1.0296 1.0296 1.0954 1.0954 1.1403 1.1403 1.2673 1.2673 1.3096 1.3096 2.5901 2.5901 3.5348 3.5348 5.3328 5.3328 5.8031 5.8031 5.8933 5.8933 6.6474 6.6474 8.7814 8.7814 10.7648 10.7648 10.8335 10.8335 12.4435 12.4435 k = 0.5000 0.2887-0.0000 ( 3842 PWs) bands (ev): -27.2090 -27.2090 -10.1114 -10.1114 -9.0453 -9.0453 -8.9218 -8.9218 -2.6685 -2.6685 -2.5415 -2.5415 0.6846 0.6846 0.7051 0.7051 0.7663 0.7663 0.8632 0.8632 1.0155 1.0155 1.0293 1.0293 1.0956 1.0956 1.1408 1.1408 1.2693 1.2693 1.3078 1.3078 2.5854 2.5854 3.5325 3.5325 5.3400 5.3400 5.8022 5.8022 5.8854 5.8854 6.6461 6.6461 8.7799 8.7799 10.7666 10.7666 10.8299 10.8299 12.4516 12.4516 k = 0.5000 0.2887-0.0000 ( 3842 PWs) bands (ev): -27.2090 -27.2090 -10.1114 -10.1114 -9.0453 -9.0453 -8.9218 -8.9218 -2.6685 -2.6685 -2.5415 -2.5415 0.6846 0.6846 0.7051 0.7051 0.7663 0.7663 0.8632 0.8632 1.0155 1.0155 1.0293 1.0293 1.0956 1.0956 1.1408 1.1408 1.2693 1.2693 1.3078 1.3078 2.5854 2.5854 3.5325 3.5325 5.3400 5.3400 5.8022 5.8022 5.8854 5.8854 6.6461 6.6461 8.7799 8.7799 10.7666 10.7666 10.8299 10.8299 12.4516 12.4516 k = 0.4933 0.3002-0.0000 ( 3850 PWs) bands (ev): -27.2090 -27.2090 -10.1114 -10.1114 -9.0452 -9.0452 -8.9219 -8.9219 -2.6681 -2.6681 -2.5412 -2.5412 0.6846 0.6846 0.7052 0.7052 0.7661 0.7661 0.8634 0.8634 1.0153 1.0153 1.0295 1.0295 1.0955 1.0955 1.1410 1.1410 1.2691 1.2691 1.3080 1.3080 2.5866 2.5866 3.5315 3.5315 5.3408 5.3408 5.7909 5.7909 5.8871 5.8871 6.6435 6.6435 8.7926 8.7926 10.7676 10.7676 10.8332 10.8332 12.4540 12.4540 k = 0.4867 0.3118-0.0000 ( 3848 PWs) bands (ev): -27.2090 -27.2090 -10.1115 -10.1115 -9.0450 -9.0450 -8.9224 -8.9224 -2.6671 -2.6671 -2.5404 -2.5404 0.6848 0.6848 0.7053 0.7053 0.7655 0.7655 0.8639 0.8639 1.0147 1.0147 1.0303 1.0303 1.0955 1.0955 1.1416 1.1416 1.2688 1.2688 1.3088 1.3088 2.5901 2.5901 3.5285 3.5285 5.3433 5.3433 5.7587 5.7587 5.8910 5.8910 6.6356 6.6356 8.8303 8.8303 10.7708 10.7708 10.8428 10.8428 12.4610 12.4610 k = 0.4800 0.3233-0.0000 ( 3850 PWs) bands (ev): -27.2090 -27.2090 -10.1115 -10.1115 -9.0446 -9.0446 -8.9232 -8.9232 -2.6653 -2.6653 -2.5391 -2.5391 0.6850 0.6850 0.7055 0.7055 0.7646 0.7646 0.8648 0.8648 1.0140 1.0140 1.0315 1.0315 1.0954 1.0954 1.1426 1.1426 1.2681 1.2681 1.3101 1.3101 2.5960 2.5960 3.5235 3.5235 5.3473 5.3473 5.7087 5.7087 5.8958 5.8958 6.6226 6.6226 8.8912 8.8912 10.7760 10.7760 10.8582 10.8582 12.4722 12.4722 k = 0.4733 0.3349-0.0000 ( 3852 PWs) bands (ev): -27.2089 -27.2089 -10.1116 -10.1116 -9.0441 -9.0441 -8.9244 -8.9244 -2.6628 -2.6628 -2.5372 -2.5372 0.6853 0.6853 0.7059 0.7059 0.7633 0.7633 0.8661 0.8661 1.0132 1.0132 1.0329 1.0329 1.0953 1.0953 1.1439 1.1439 1.2674 1.2674 1.3118 1.3118 2.6042 2.6042 3.5164 3.5164 5.3528 5.3528 5.6435 5.6435 5.9012 5.9012 6.6048 6.6048 8.9731 8.9731 10.7832 10.7832 10.8786 10.8786 12.4869 12.4869 k = 0.4667 0.3464-0.0000 ( 3852 PWs) bands (ev): -27.2089 -27.2089 -10.1116 -10.1116 -9.0435 -9.0435 -8.9258 -8.9258 -2.6596 -2.6596 -2.5349 -2.5349 0.6857 0.6857 0.7063 0.7063 0.7618 0.7618 0.8676 0.8676 1.0125 1.0125 1.0343 1.0343 1.0951 1.0951 1.1454 1.1454 1.2667 1.2667 1.3139 1.3139 2.6148 2.6148 3.5075 3.5075 5.3591 5.3591 5.5663 5.5663 5.9071 5.9071 6.5828 6.5828 9.0729 9.0729 10.7926 10.7926 10.9031 10.9031 12.5028 12.5028 k = 0.4600 0.3580-0.0000 ( 3860 PWs) bands (ev): -27.2088 -27.2088 -10.1117 -10.1117 -9.0428 -9.0428 -8.9275 -8.9275 -2.6558 -2.6558 -2.5322 -2.5322 0.6862 0.6862 0.7068 0.7068 0.7600 0.7600 0.8692 0.8692 1.0119 1.0119 1.0358 1.0358 1.0949 1.0949 1.1470 1.1470 1.2659 1.2659 1.3164 1.3164 2.6276 2.6276 3.4966 3.4966 5.3639 5.3639 5.4821 5.4821 5.9137 5.9137 6.5569 6.5569 9.1880 9.1880 10.8039 10.8039 10.9303 10.9303 12.5152 12.5152 k = 0.4533 0.3695-0.0000 ( 3860 PWs) bands (ev): -27.2087 -27.2087 -10.1118 -10.1118 -9.0419 -9.0419 -8.9295 -8.9295 -2.6513 -2.6513 -2.5292 -2.5292 0.6867 0.6867 0.7073 0.7073 0.7581 0.7581 0.8711 0.8711 1.0116 1.0116 1.0374 1.0374 1.0947 1.0947 1.1486 1.1486 1.2653 1.2653 1.3192 1.3192 2.6426 2.6426 3.4839 3.4839 5.3458 5.3458 5.4147 5.4147 5.9208 5.9208 6.5278 6.5278 9.3155 9.3155 10.8172 10.8172 10.9591 10.9591 12.5122 12.5122 k = 0.4467 0.3811-0.0000 ( 3862 PWs) bands (ev): -27.2087 -27.2087 -10.1120 -10.1120 -9.0410 -9.0410 -8.9317 -8.9317 -2.6462 -2.6462 -2.5258 -2.5258 0.6874 0.6874 0.7079 0.7079 0.7561 0.7561 0.8731 0.8731 1.0115 1.0115 1.0389 1.0389 1.0944 1.0944 1.1502 1.1502 1.2649 1.2649 1.3225 1.3225 2.6598 2.6598 3.4694 3.4694 5.2630 5.2630 5.4080 5.4080 5.9283 5.9283 6.4960 6.4960 9.4530 9.4530 10.8324 10.8324 10.9881 10.9881 12.4742 12.4742 k = 0.4400 0.3926-0.0000 ( 3870 PWs) bands (ev): -27.2086 -27.2086 -10.1121 -10.1121 -9.0399 -9.0399 -8.9342 -8.9342 -2.6405 -2.6405 -2.5221 -2.5221 0.6882 0.6882 0.7085 0.7085 0.7540 0.7540 0.8751 0.8751 1.0116 1.0116 1.0404 1.0404 1.0941 1.0941 1.1516 1.1516 1.2648 1.2648 1.3261 1.3261 2.6791 2.6791 3.4531 3.4531 5.1605 5.1605 5.4192 5.4192 5.9360 5.9360 6.4622 6.4622 9.5983 9.5983 10.8493 10.8493 11.0159 11.0159 12.3964 12.3964 k = 0.4333 0.4041-0.0000 ( 3866 PWs) bands (ev): -27.2085 -27.2085 -10.1123 -10.1123 -9.0387 -9.0387 -8.9368 -8.9368 -2.6344 -2.6344 -2.5183 -2.5183 0.6890 0.6890 0.7092 0.7092 0.7519 0.7519 0.8772 0.8772 1.0120 1.0120 1.0419 1.0419 1.0938 1.0938 1.1527 1.1527 1.2649 1.2649 1.3301 1.3301 2.7003 2.7003 3.4353 3.4353 5.0536 5.0536 5.4346 5.4346 5.9438 5.9438 6.4269 6.4269 9.7492 9.7492 10.8680 10.8680 11.0417 11.0417 12.2963 12.2963 k = 0.4267 0.4157-0.0000 ( 3860 PWs) bands (ev): -27.2084 -27.2084 -10.1125 -10.1125 -9.0375 -9.0375 -8.9395 -8.9395 -2.6277 -2.6277 -2.5144 -2.5144 0.6900 0.6900 0.7100 0.7100 0.7498 0.7498 0.8793 0.8793 1.0125 1.0125 1.0435 1.0435 1.0935 1.0935 1.1534 1.1534 1.2653 1.2653 1.3345 1.3345 2.7235 2.7235 3.4160 3.4160 4.9454 4.9454 5.4524 5.4524 5.9512 5.9512 6.3907 6.3907 9.9040 9.9040 10.8883 10.8883 11.0645 11.0645 12.1886 12.1886 k = 0.4200 0.4272-0.0000 ( 3858 PWs) bands (ev): -27.2083 -27.2083 -10.1127 -10.1127 -9.0362 -9.0362 -8.9423 -8.9423 -2.6206 -2.6206 -2.5105 -2.5105 0.6909 0.6909 0.7108 0.7108 0.7478 0.7478 0.8814 0.8814 1.0133 1.0133 1.0452 1.0452 1.0931 1.0931 1.1538 1.1538 1.2660 1.2660 1.3392 1.3392 2.7485 2.7485 3.3953 3.3953 4.8378 4.8378 5.4722 5.4722 5.9581 5.9581 6.3542 6.3542 10.0611 10.0611 10.9101 10.9101 11.0841 11.0841 12.0803 12.0803 k = 0.4133 0.4388-0.0000 ( 3862 PWs) bands (ev): -27.2082 -27.2082 -10.1129 -10.1129 -9.0349 -9.0349 -8.9452 -8.9452 -2.6130 -2.6130 -2.5067 -2.5067 0.6919 0.6919 0.7116 0.7116 0.7458 0.7458 0.8834 0.8834 1.0141 1.0141 1.0470 1.0470 1.0926 1.0926 1.1536 1.1536 1.2669 1.2669 1.3443 1.3443 2.7750 2.7750 3.3734 3.3734 4.7320 4.7320 5.4939 5.4939 5.9641 5.9641 6.3178 6.3178 10.2188 10.2188 10.9333 10.9333 11.1002 11.1002 11.9748 11.9748 k = 0.4067 0.4503-0.0000 ( 3862 PWs) bands (ev): -27.2081 -27.2081 -10.1131 -10.1131 -9.0336 -9.0336 -8.9481 -8.9481 -2.6052 -2.6052 -2.5031 -2.5031 0.6930 0.6930 0.7125 0.7125 0.7439 0.7439 0.8853 0.8853 1.0150 1.0150 1.0490 1.0490 1.0922 1.0922 1.1531 1.1531 1.2679 1.2679 1.3497 1.3497 2.8029 2.8029 3.3505 3.3505 4.6291 4.6291 5.5174 5.5174 5.9689 5.9689 6.2819 6.2819 10.3756 10.3756 10.9578 10.9578 11.1131 11.1131 11.8739 11.8739 k = 0.4000 0.4619-0.0000 ( 3858 PWs) bands (ev): -27.2080 -27.2080 -10.1133 -10.1133 -9.0322 -9.0322 -8.9510 -8.9510 -2.5970 -2.5970 -2.4999 -2.4999 0.6940 0.6940 0.7135 0.7135 0.7421 0.7421 0.8872 0.8872 1.0158 1.0158 1.0513 1.0513 1.0916 1.0916 1.1523 1.1523 1.2690 1.2690 1.3553 1.3553 2.8320 2.8320 3.3269 3.3269 4.5302 4.5302 5.5425 5.5425 5.9722 5.9722 6.2471 6.2471 10.5296 10.5296 10.9836 10.9836 11.1233 11.1233 11.7789 11.7789 k = 0.3933 0.4734-0.0000 ( 3850 PWs) bands (ev): -27.2079 -27.2079 -10.1135 -10.1135 -9.0309 -9.0309 -8.9537 -8.9537 -2.5887 -2.5887 -2.4970 -2.4970 0.6950 0.6950 0.7145 0.7145 0.7405 0.7405 0.8890 0.8890 1.0167 1.0167 1.0539 1.0539 1.0911 1.0911 1.1511 1.1511 1.2703 1.2703 1.3610 1.3610 2.8619 2.8619 3.3026 3.3026 4.4363 4.4363 5.5693 5.5693 5.9736 5.9736 6.2135 6.2135 10.6786 10.6786 11.0108 11.0108 11.1315 11.1315 11.6912 11.6912 k = 0.3867 0.4850-0.0000 ( 3842 PWs) bands (ev): -27.2078 -27.2078 -10.1138 -10.1138 -9.0297 -9.0297 -8.9564 -8.9564 -2.5801 -2.5801 -2.4948 -2.4948 0.6959 0.6959 0.7156 0.7156 0.7389 0.7389 0.8907 0.8907 1.0174 1.0174 1.0567 1.0567 1.0904 1.0904 1.1498 1.1498 1.2716 1.2716 1.3667 1.3667 2.8922 2.8922 3.2781 3.2781 4.3483 4.3483 5.5976 5.5976 5.9728 5.9728 6.1816 6.1816 10.8188 10.8188 11.0406 11.0406 11.1389 11.1389 11.6122 11.6122 k = 0.3800 0.4965-0.0000 ( 3850 PWs) bands (ev): -27.2077 -27.2077 -10.1140 -10.1140 -9.0285 -9.0285 -8.9589 -8.9589 -2.5715 -2.5715 -2.4931 -2.4931 0.6966 0.6966 0.7167 0.7167 0.7375 0.7375 0.8922 0.8922 1.0179 1.0179 1.0597 1.0597 1.0897 1.0897 1.1482 1.1482 1.2728 1.2728 1.3722 1.3722 2.9225 2.9225 3.2536 3.2536 4.2673 4.2673 5.6275 5.6275 5.9695 5.9695 6.1517 6.1517 10.9413 10.9413 11.0756 11.0756 11.1487 11.1487 11.5445 11.5445 k = 0.3733 0.5081-0.0000 ( 3862 PWs) bands (ev): -27.2076 -27.2076 -10.1142 -10.1142 -9.0275 -9.0275 -8.9611 -8.9611 -2.5629 -2.5629 -2.4923 -2.4923 0.6973 0.6973 0.7179 0.7179 0.7362 0.7362 0.8936 0.8936 1.0182 1.0182 1.0629 1.0629 1.0889 1.0889 1.1466 1.1466 1.2740 1.2740 1.3773 1.3773 2.9522 2.9522 3.2294 3.2294 4.1942 4.1942 5.6586 5.6586 5.9635 5.9635 6.1238 6.1238 11.0268 11.0268 11.1145 11.1145 11.1750 11.1750 11.4945 11.4945 k = 0.3667 0.5196-0.0000 ( 3858 PWs) bands (ev): -27.2076 -27.2076 -10.1144 -10.1144 -9.0266 -9.0266 -8.9631 -8.9631 -2.5543 -2.5543 -2.4924 -2.4924 0.6978 0.6978 0.7191 0.7191 0.7351 0.7351 0.8949 0.8949 1.0185 1.0185 1.0662 1.0662 1.0881 1.0881 1.1450 1.1450 1.2752 1.2752 1.3820 1.3820 2.9806 2.9806 3.2059 3.2059 4.1302 4.1302 5.6911 5.6911 5.9545 5.9545 6.0984 6.0984 11.0729 11.0729 11.1336 11.1336 11.2262 11.2262 11.4790 11.4790 k = 0.3600 0.5312-0.0000 ( 3856 PWs) bands (ev): -27.2075 -27.2075 -10.1146 -10.1146 -9.0258 -9.0258 -8.9647 -8.9647 -2.5459 -2.5459 -2.4935 -2.4935 0.6983 0.6983 0.7202 0.7202 0.7341 0.7341 0.8960 0.8960 1.0187 1.0187 1.0694 1.0694 1.0872 1.0872 1.1436 1.1436 1.2763 1.2763 1.3860 1.3860 3.0070 3.0070 3.1837 3.1837 4.0762 4.0762 5.7245 5.7245 5.9424 5.9424 6.0755 6.0755 11.1017 11.1017 11.1421 11.1421 11.2465 11.2465 11.5210 11.5210 k = 0.3533 0.5427-0.0000 ( 3856 PWs) bands (ev): -27.2074 -27.2074 -10.1148 -10.1148 -9.0252 -9.0252 -8.9660 -8.9660 -2.5377 -2.5377 -2.4956 -2.4956 0.6986 0.6986 0.7212 0.7212 0.7333 0.7333 0.8969 0.8969 1.0187 1.0187 1.0724 1.0724 1.0862 1.0862 1.1424 1.1424 1.2772 1.2772 1.3892 1.3892 3.0302 3.0302 3.1635 3.1635 4.0333 4.0333 5.7585 5.7585 5.9272 5.9272 6.0556 6.0556 11.1229 11.1229 11.1494 11.1494 11.2330 11.2330 11.6030 11.6030 k = 0.3467 0.5543-0.0000 ( 3854 PWs) bands (ev): -27.2074 -27.2074 -10.1149 -10.1149 -9.0249 -9.0249 -8.9669 -8.9669 -2.5299 -2.5299 -2.4988 -2.4988 0.6988 0.6988 0.7221 0.7221 0.7327 0.7327 0.8976 0.8976 1.0187 1.0187 1.0750 1.0750 1.0853 1.0853 1.1415 1.1415 1.2780 1.2780 1.3915 1.3915 3.0492 3.0492 3.1464 3.1464 4.0023 4.0023 5.7923 5.7923 5.9087 5.9087 6.0395 6.0395 11.1384 11.1384 11.1571 11.1571 11.2106 11.2106 11.6929 11.6929 k = 0.3400 0.5658-0.0000 ( 3850 PWs) bands (ev): -27.2074 -27.2074 -10.1150 -10.1150 -9.0246 -9.0246 -8.9675 -8.9675 -2.5232 -2.5232 -2.5027 -2.5027 0.6989 0.6989 0.7226 0.7226 0.7323 0.7323 0.8981 0.8981 1.0187 1.0187 1.0768 1.0768 1.0845 1.0845 1.1409 1.1409 1.2786 1.2786 1.3929 1.3929 3.0618 3.0618 3.1344 3.1344 3.9836 3.9836 5.8244 5.8244 5.8875 5.8875 6.0282 6.0282 11.1493 11.1493 11.1639 11.1639 11.1915 11.1915 11.7737 11.7737 k = 0.3333 0.5774-0.0000 ( 3852 PWs) bands (ev): -27.2074 -27.2074 -10.1150 -10.1150 -9.0246 -9.0246 -8.9677 -8.9677 -2.5198 -2.5198 -2.5052 -2.5052 0.6990 0.6990 0.7228 0.7228 0.7322 0.7322 0.8982 0.8982 1.0187 1.0187 1.0774 1.0774 1.0842 1.0842 1.1407 1.1407 1.2788 1.2788 1.3933 1.3933 3.0661 3.0661 3.1302 3.1302 3.9775 3.9775 5.8446 5.8446 5.8714 5.8714 6.0238 6.0238 11.1552 11.1552 11.1645 11.1645 11.1842 11.1842 11.8197 11.8197 k = 0.3333 0.5774-0.0000 ( 3852 PWs) bands (ev): -27.2074 -27.2074 -10.1150 -10.1150 -9.0246 -9.0246 -8.9677 -8.9677 -2.5198 -2.5198 -2.5052 -2.5052 0.6990 0.6990 0.7228 0.7228 0.7322 0.7322 0.8982 0.8982 1.0187 1.0187 1.0774 1.0774 1.0842 1.0842 1.1407 1.1407 1.2788 1.2788 1.3933 1.3933 3.0661 3.0661 3.1302 3.1302 3.9775 3.9775 5.8446 5.8446 5.8714 5.8714 6.0238 6.0238 11.1552 11.1552 11.1645 11.1645 11.1842 11.1842 11.8197 11.8197 k = 0.3267 0.5658-0.0000 ( 3846 PWs) bands (ev): -27.2074 -27.2074 -10.1150 -10.1150 -9.0246 -9.0246 -8.9675 -8.9675 -2.5237 -2.5237 -2.5023 -2.5023 0.6989 0.6989 0.7226 0.7226 0.7323 0.7323 0.8981 0.8981 1.0187 1.0187 1.0768 1.0768 1.0844 1.0844 1.1409 1.1409 1.2786 1.2786 1.3929 1.3929 3.0631 3.0631 3.1336 3.1336 3.9834 3.9834 5.8246 5.8246 5.8862 5.8862 6.0292 6.0292 11.1481 11.1481 11.1689 11.1689 11.1875 11.1875 11.7825 11.7825 k = 0.3200 0.5543-0.0000 ( 3854 PWs) bands (ev): -27.2074 -27.2074 -10.1149 -10.1149 -9.0248 -9.0248 -8.9670 -8.9670 -2.5323 -2.5323 -2.4968 -2.4968 0.6988 0.6988 0.7221 0.7221 0.7325 0.7325 0.8975 0.8975 1.0188 1.0188 1.0753 1.0753 1.0848 1.0848 1.1414 1.1414 1.2777 1.2777 1.3917 1.3917 3.0572 3.0572 3.1412 3.1412 4.0006 4.0006 5.7919 5.7919 5.9020 5.9020 6.0469 6.0469 11.1359 11.1359 11.1760 11.1760 11.1944 11.1944 11.7277 11.7277 k = 0.3133 0.5427-0.0000 ( 3866 PWs) bands (ev): -27.2074 -27.2074 -10.1147 -10.1147 -9.0249 -9.0249 -8.9663 -8.9663 -2.5436 -2.5436 -2.4911 -2.4911 0.6986 0.6986 0.7214 0.7214 0.7326 0.7326 0.8965 0.8965 1.0190 1.0190 1.0733 1.0733 1.0850 1.0850 1.1420 1.1420 1.2760 1.2760 1.3900 1.3900 3.0520 3.0520 3.1511 3.1511 4.0279 4.0279 5.7547 5.7547 5.9116 5.9116 6.0759 6.0759 11.1189 11.1189 11.1855 11.1855 11.2039 11.2039 11.6729 11.6729 k = 0.3067 0.5312-0.0000 ( 3866 PWs) bands (ev): -27.2075 -27.2075 -10.1145 -10.1145 -9.0251 -9.0251 -8.9653 -8.9653 -2.5569 -2.5569 -2.4856 -2.4856 0.6984 0.6984 0.7205 0.7205 0.7326 0.7326 0.8951 0.8951 1.0194 1.0194 1.0708 1.0708 1.0849 1.0849 1.1427 1.1427 1.2736 1.2736 1.3879 1.3879 3.0491 3.0491 3.1631 3.1631 4.0639 4.0639 5.7140 5.7140 5.9177 5.9177 6.1130 6.1130 11.0947 11.0947 11.2001 11.2001 11.2150 11.2150 11.6201 11.6201 k = 0.3000 0.5196-0.0000 ( 3866 PWs) bands (ev): -27.2076 -27.2076 -10.1141 -10.1141 -9.0252 -9.0252 -8.9641 -8.9641 -2.5722 -2.5722 -2.4805 -2.4805 0.6981 0.6981 0.7195 0.7195 0.7325 0.7325 0.8931 0.8931 1.0200 1.0200 1.0681 1.0681 1.0846 1.0846 1.1433 1.1433 1.2702 1.2702 1.3856 1.3856 3.0495 3.0495 3.1776 3.1776 4.1074 4.1074 5.6703 5.6703 5.9230 5.9230 6.1553 6.1553 11.0625 11.0625 11.2198 11.2198 11.2274 11.2274 11.5705 11.5705 k = 0.2933 0.5081-0.0000 ( 3866 PWs) bands (ev): -27.2077 -27.2077 -10.1137 -10.1137 -9.0252 -9.0252 -8.9627 -8.9627 -2.5895 -2.5895 -2.4760 -2.4760 0.6978 0.6978 0.7183 0.7183 0.7321 0.7321 0.8907 0.8907 1.0207 1.0207 1.0650 1.0650 1.0841 1.0841 1.1437 1.1437 1.2659 1.2659 1.3833 1.3833 3.0538 3.0538 3.1951 3.1951 4.1571 4.1571 5.6242 5.6242 5.9290 5.9290 6.2010 6.2010 11.0229 11.0229 11.2328 11.2328 11.2511 11.2511 11.5259 11.5259 k = 0.2867 0.4965-0.0000 ( 3862 PWs) bands (ev): -27.2079 -27.2079 -10.1131 -10.1131 -9.0251 -9.0251 -8.9612 -8.9612 -2.6088 -2.6088 -2.4722 -2.4722 0.6974 0.6974 0.7170 0.7170 0.7315 0.7315 0.8876 0.8876 1.0217 1.0217 1.0618 1.0618 1.0835 1.0835 1.1437 1.1437 1.2610 1.2610 1.3809 1.3809 3.0624 3.0624 3.2160 3.2160 4.2119 4.2119 5.5763 5.5763 5.9367 5.9367 6.2491 6.2491 10.9769 10.9769 11.2371 11.2371 11.2844 11.2844 11.4890 11.4890 k = 0.2800 0.4850-0.0000 ( 3858 PWs) bands (ev): -27.2080 -27.2080 -10.1124 -10.1124 -9.0248 -9.0248 -8.9596 -8.9596 -2.6299 -2.6299 -2.4689 -2.4689 0.6969 0.6969 0.7155 0.7155 0.7306 0.7306 0.8840 0.8840 1.0229 1.0229 1.0583 1.0583 1.0827 1.0827 1.1433 1.1433 1.2556 1.2556 1.3785 1.3785 3.0755 3.0755 3.2406 3.2406 4.2708 4.2708 5.5272 5.5272 5.9465 5.9465 6.2992 6.2992 10.9259 10.9259 11.2322 11.2322 11.3231 11.3231 11.4635 11.4635 k = 0.2733 0.4734-0.0000 ( 3854 PWs) bands (ev): -27.2082 -27.2082 -10.1117 -10.1117 -9.0244 -9.0244 -8.9579 -8.9579 -2.6530 -2.6530 -2.4664 -2.4664 0.6964 0.6964 0.7138 0.7138 0.7295 0.7295 0.8798 0.8798 1.0242 1.0242 1.0547 1.0547 1.0818 1.0818 1.1424 1.1424 1.2500 1.2500 1.3760 1.3760 3.0936 3.0936 3.2691 3.2691 4.3328 4.3328 5.4776 5.4776 5.9587 5.9587 6.3509 6.3509 10.8710 10.8710 11.2154 11.2154 11.3654 11.3654 11.4527 11.4527 k = 0.2667 0.4619-0.0000 ( 3860 PWs) bands (ev): -27.2084 -27.2084 -10.1108 -10.1108 -9.0238 -9.0238 -8.9562 -8.9562 -2.6779 -2.6779 -2.4645 -2.4645 0.6957 0.6957 0.7120 0.7120 0.7282 0.7282 0.8751 0.8751 1.0256 1.0256 1.0511 1.0511 1.0807 1.0807 1.1411 1.1411 1.2445 1.2445 1.3732 1.3732 3.1167 3.1167 3.3013 3.3013 4.3968 4.3968 5.4286 5.4286 5.9735 5.9735 6.4040 6.4040 10.8132 10.8132 11.1874 11.1874 11.4083 11.4083 11.4570 11.4570 k = 0.2600 0.4503-0.0000 ( 3861 PWs) bands (ev): -27.2086 -27.2086 -10.1098 -10.1098 -9.0229 -9.0229 -8.9544 -8.9544 -2.7046 -2.7046 -2.4633 -2.4633 0.6950 0.6950 0.7099 0.7099 0.7266 0.7266 0.8698 0.8698 1.0269 1.0269 1.0476 1.0476 1.0795 1.0795 1.1393 1.1393 1.2394 1.2394 1.3702 1.3702 3.1450 3.1450 3.3370 3.3370 4.4619 4.4619 5.3814 5.3814 5.9910 5.9910 6.4582 6.4582 10.7537 10.7537 11.1516 11.1516 11.4433 11.4433 11.4792 11.4792 k = 0.2533 0.4388-0.0000 ( 3851 PWs) bands (ev): -27.2089 -27.2089 -10.1086 -10.1086 -9.0219 -9.0219 -8.9526 -8.9526 -2.7331 -2.7331 -2.4628 -2.4628 0.6942 0.6942 0.7075 0.7075 0.7250 0.7250 0.8642 0.8642 1.0278 1.0278 1.0447 1.0447 1.0782 1.0782 1.1373 1.1373 1.2349 1.2349 1.3667 1.3667 3.1785 3.1785 3.3757 3.3757 4.5268 4.5268 5.3375 5.3375 6.0112 6.0112 6.5134 6.5134 10.6932 10.6932 11.1115 11.1115 11.4660 11.4660 11.5169 11.5169 k = 0.2467 0.4272-0.0000 ( 3849 PWs) bands (ev): -27.2092 -27.2092 -10.1074 -10.1074 -9.0206 -9.0206 -8.9507 -8.9507 -2.7631 -2.7631 -2.4631 -2.4631 0.6933 0.6933 0.7049 0.7049 0.7233 0.7233 0.8581 0.8581 1.0277 1.0277 1.0430 1.0430 1.0766 1.0766 1.1351 1.1351 1.2309 1.2309 1.3628 1.3628 3.2174 3.2174 3.4170 3.4170 4.5898 4.5898 5.2989 5.2989 6.0342 6.0342 6.5696 6.5696 10.6323 10.6323 11.0693 11.0693 11.4851 11.4851 11.5546 11.5546 k = 0.2400 0.4157-0.0000 ( 3845 PWs) bands (ev): -27.2094 -27.2094 -10.1060 -10.1060 -9.0192 -9.0192 -8.9488 -8.9488 -2.7946 -2.7946 -2.4639 -2.4639 0.6922 0.6922 0.7021 0.7021 0.7215 0.7215 0.8518 0.8518 1.0261 1.0261 1.0428 1.0428 1.0748 1.0748 1.1329 1.1329 1.2276 1.2276 1.3583 1.3583 3.2616 3.2616 3.4600 3.4600 4.6486 4.6486 5.2686 5.2686 6.0600 6.0600 6.6266 6.6266 10.5718 10.5718 11.0262 11.0262 11.5031 11.5031 11.5829 11.5829 k = 0.2333 0.4041-0.0000 ( 3841 PWs) bands (ev): -27.2098 -27.2098 -10.1045 -10.1045 -9.0175 -9.0175 -8.9469 -8.9469 -2.8275 -2.8275 -2.4655 -2.4655 0.6908 0.6908 0.6992 0.6992 0.7196 0.7196 0.8454 0.8454 1.0232 1.0232 1.0440 1.0440 1.0728 1.0728 1.1309 1.1309 1.2249 1.2249 1.3534 1.3534 3.3111 3.3111 3.5039 3.5039 4.7005 4.7005 5.2500 5.2500 6.0887 6.0887 6.6842 6.6842 10.5119 10.5119 10.9829 10.9829 11.5191 11.5191 11.5965 11.5965 k = 0.2267 0.3926-0.0000 ( 3845 PWs) bands (ev): -27.2101 -27.2101 -10.1029 -10.1029 -9.0157 -9.0157 -8.9449 -8.9449 -2.8616 -2.8616 -2.4677 -2.4677 0.6889 0.6889 0.6965 0.6965 0.7177 0.7177 0.8388 0.8388 1.0197 1.0197 1.0458 1.0458 1.0708 1.0708 1.1292 1.1292 1.2226 1.2226 1.3480 1.3480 3.3657 3.3657 3.5476 3.5476 4.7426 4.7426 5.2472 5.2472 6.1203 6.1203 6.7424 6.7424 10.4533 10.4533 10.9399 10.9399 11.5322 11.5322 11.5940 11.5940 k = 0.2200 0.3811-0.0000 ( 3849 PWs) bands (ev): -27.2105 -27.2105 -10.1012 -10.1012 -9.0137 -9.0137 -8.9429 -8.9429 -2.8968 -2.8968 -2.4705 -2.4705 0.6863 0.6863 0.6941 0.6941 0.7157 0.7157 0.8323 0.8323 1.0159 1.0159 1.0478 1.0478 1.0688 1.0688 1.1279 1.1279 1.2207 1.2207 1.3422 1.3422 3.4252 3.4252 3.5898 3.5898 4.7734 4.7734 5.2627 5.2627 6.1547 6.1547 6.8010 6.8010 10.3960 10.3960 10.8974 10.8974 11.5412 11.5412 11.5778 11.5778 k = 0.2133 0.3695-0.0000 ( 3857 PWs) bands (ev): -27.2109 -27.2109 -10.0994 -10.0994 -9.0115 -9.0115 -8.9409 -8.9409 -2.9330 -2.9330 -2.4739 -2.4739 0.6829 0.6829 0.6923 0.6923 0.7137 0.7137 0.8259 0.8259 1.0120 1.0120 1.0494 1.0494 1.0673 1.0673 1.1271 1.1271 1.2191 1.2191 1.3360 1.3360 3.4894 3.4894 3.6289 3.6289 4.7945 4.7945 5.2966 5.2966 6.1920 6.1920 6.8599 6.8599 10.3405 10.3405 10.8555 10.8555 11.5421 11.5421 11.5544 11.5544 k = 0.2067 0.3580-0.0000 ( 3853 PWs) bands (ev): -27.2113 -27.2113 -10.0975 -10.0975 -9.0092 -9.0092 -8.9387 -8.9387 -2.9699 -2.9699 -2.4779 -2.4779 0.6791 0.6791 0.6908 0.6908 0.7115 0.7115 0.8198 0.8198 1.0081 1.0081 1.0500 1.0500 1.0668 1.0668 1.1267 1.1267 1.2178 1.2178 1.3295 1.3295 3.5577 3.5577 3.6636 3.6636 4.8105 4.8105 5.3457 5.3457 6.2320 6.2320 6.9190 6.9190 10.2870 10.2870 10.8141 10.8141 11.5137 11.5137 11.5470 11.5470 k = 0.2000 0.3464-0.0000 ( 3861 PWs) bands (ev): -27.2117 -27.2117 -10.0955 -10.0955 -9.0068 -9.0068 -8.9365 -8.9365 -3.0075 -3.0075 -2.4824 -2.4824 0.6750 0.6750 0.6894 0.6894 0.7094 0.7094 0.8139 0.8139 1.0043 1.0043 1.0493 1.0493 1.0675 1.0675 1.1268 1.1268 1.2166 1.2166 1.3229 1.3229 3.6277 3.6277 3.6943 3.6943 4.8273 4.8273 5.4058 5.4058 6.2749 6.2749 6.9782 6.9782 10.2355 10.2355 10.7733 10.7733 11.4741 11.4741 11.5393 11.5393 k = 0.1933 0.3349-0.0000 ( 3865 PWs) bands (ev): -27.2121 -27.2121 -10.0934 -10.0934 -9.0043 -9.0043 -8.9342 -8.9342 -3.0456 -3.0456 -2.4874 -2.4874 0.6707 0.6707 0.6880 0.6880 0.7071 0.7071 0.8083 0.8083 1.0006 1.0006 1.0476 1.0476 1.0694 1.0694 1.1273 1.1273 1.2155 1.2155 1.3161 1.3161 3.6839 3.6839 3.7347 3.7347 4.8499 4.8499 5.4733 5.4733 6.3206 6.3206 7.0372 7.0372 10.1862 10.1862 10.7327 10.7327 11.4301 11.4301 11.5257 11.5257 k = 0.1867 0.3233-0.0000 ( 3869 PWs) bands (ev): -27.2126 -27.2126 -10.0913 -10.0913 -9.0017 -9.0017 -8.9318 -8.9318 -3.0840 -3.0840 -2.4928 -2.4928 0.6664 0.6664 0.6866 0.6866 0.7050 0.7050 0.8030 0.8030 0.9971 0.9971 1.0452 1.0452 1.0718 1.0718 1.1282 1.1282 1.2144 1.2144 1.3094 1.3094 3.7033 3.7033 3.8066 3.8066 4.8820 4.8820 5.5455 5.5455 6.3690 6.3690 7.0959 7.0959 10.1393 10.1393 10.6922 10.6922 11.3833 11.3833 11.5060 11.5060 k = 0.1800 0.3118-0.0000 ( 3875 PWs) bands (ev): -27.2130 -27.2130 -10.0892 -10.0892 -8.9992 -8.9992 -8.9292 -8.9292 -3.1226 -3.1226 -2.4985 -2.4985 0.6622 0.6622 0.6851 0.6851 0.7028 0.7028 0.7980 0.7980 0.9938 0.9938 1.0425 1.0425 1.0745 1.0745 1.1295 1.1295 1.2133 1.2133 1.3027 1.3027 3.7040 3.7040 3.8915 3.8915 4.9254 4.9254 5.6205 5.6205 6.4201 6.4201 7.1542 7.1542 10.0946 10.0946 10.6513 10.6513 11.3346 11.3346 11.4809 11.4809 k = 0.1733 0.3002-0.0000 ( 3867 PWs) bands (ev): -27.2135 -27.2135 -10.0869 -10.0869 -8.9966 -8.9966 -8.9265 -8.9265 -3.1611 -3.1611 -2.5047 -2.5047 0.6581 0.6581 0.6833 0.6833 0.7009 0.7009 0.7934 0.7934 0.9906 0.9906 1.0396 1.0396 1.0771 1.0771 1.1313 1.1313 1.2121 1.2121 1.2962 1.2962 3.6935 3.6935 3.9821 3.9821 4.9807 4.9807 5.6968 5.6968 6.4739 6.4739 7.2119 7.2119 10.0522 10.0522 10.6094 10.6094 11.2847 11.2847 11.4511 11.4511 k = 0.1667 0.2887-0.0000 ( 3873 PWs) bands (ev): -27.2139 -27.2139 -10.0847 -10.0847 -8.9941 -8.9941 -8.9236 -8.9236 -3.1996 -3.1996 -2.5111 -2.5111 0.6541 0.6541 0.6813 0.6813 0.6993 0.6993 0.7891 0.7891 0.9877 0.9877 1.0368 1.0368 1.0796 1.0796 1.1335 1.1335 1.2108 1.2108 1.2899 1.2899 3.6741 3.6741 4.0772 4.0772 5.0477 5.0477 5.7734 5.7734 6.5301 6.5301 7.2688 7.2688 10.0121 10.0121 10.5658 10.5658 11.2341 11.2341 11.4181 11.4181 k = 0.1600 0.2771-0.0000 ( 3869 PWs) bands (ev): -27.2144 -27.2144 -10.0825 -10.0825 -8.9917 -8.9917 -8.9205 -8.9205 -3.2377 -3.2377 -2.5177 -2.5177 0.6503 0.6503 0.6791 0.6791 0.6979 0.6979 0.7851 0.7851 0.9849 0.9849 1.0340 1.0340 1.0818 1.0818 1.1361 1.1361 1.2094 1.2094 1.2840 1.2840 3.6475 3.6475 4.1763 4.1763 5.1254 5.1254 5.8497 5.8497 6.5888 6.5888 7.3248 7.3248 9.9740 9.9740 10.5198 10.5198 11.1834 11.1834 11.3832 11.3832 k = 0.1533 0.2656-0.0000 ( 3869 PWs) bands (ev): -27.2149 -27.2149 -10.0802 -10.0802 -8.9894 -8.9894 -8.9172 -8.9172 -3.2754 -3.2754 -2.5246 -2.5246 0.6467 0.6467 0.6765 0.6765 0.6969 0.6969 0.7814 0.7814 0.9824 0.9824 1.0312 1.0312 1.0837 1.0837 1.1391 1.1391 1.2079 1.2079 1.2784 1.2784 3.6152 3.6152 4.2791 4.2791 5.2127 5.2127 5.9250 5.9250 6.6499 6.6499 7.3796 7.3796 9.9379 9.9379 10.4703 10.4703 11.1329 11.1329 11.3482 11.3482 k = 0.1467 0.2540-0.0000 ( 3869 PWs) bands (ev): -27.2154 -27.2154 -10.0780 -10.0780 -8.9873 -8.9873 -8.9137 -8.9137 -3.3125 -3.3125 -2.5316 -2.5316 0.6433 0.6433 0.6737 0.6737 0.6962 0.6962 0.7779 0.7779 0.9801 0.9801 1.0285 1.0285 1.0852 1.0852 1.1426 1.1426 1.2062 1.2062 1.2733 1.2733 3.5786 3.5786 4.3854 4.3854 5.3085 5.3085 5.9987 5.9987 6.7132 6.7132 7.4331 7.4331 9.9033 9.9033 10.4164 10.4164 11.0830 11.0830 11.3148 11.3148 k = 0.1400 0.2425-0.0000 ( 3873 PWs) bands (ev): -27.2159 -27.2159 -10.0758 -10.0758 -8.9853 -8.9853 -8.9100 -8.9100 -3.3489 -3.3489 -2.5386 -2.5386 0.6400 0.6400 0.6708 0.6708 0.6958 0.6958 0.7746 0.7746 0.9780 0.9780 1.0259 1.0259 1.0862 1.0862 1.1464 1.1464 1.2043 1.2043 1.2686 1.2686 3.5391 3.5391 4.4949 4.4949 5.4116 5.4116 6.0705 6.0705 6.7786 6.7786 7.4852 7.4852 9.8702 9.8702 10.3571 10.3571 11.0340 11.0340 11.2846 11.2846 k = 0.1333 0.2309-0.0000 ( 3865 PWs) bands (ev): -27.2164 -27.2164 -10.0736 -10.0736 -8.9834 -8.9834 -8.9062 -8.9062 -3.3844 -3.3844 -2.5457 -2.5457 0.6370 0.6370 0.6678 0.6678 0.6957 0.6957 0.7715 0.7715 0.9762 0.9762 1.0233 1.0233 1.0868 1.0868 1.1506 1.1506 1.2023 1.2023 1.2644 1.2644 3.4977 3.4977 4.6075 4.6075 5.5211 5.5211 6.1399 6.1399 6.8460 6.8460 7.5356 7.5356 9.8379 9.8379 10.2915 10.2915 10.9858 10.9858 11.2590 11.2590 k = 0.1267 0.2194-0.0000 ( 3879 PWs) bands (ev): -27.2168 -27.2168 -10.0714 -10.0714 -8.9818 -8.9818 -8.9022 -8.9022 -3.4190 -3.4190 -2.5529 -2.5529 0.6341 0.6341 0.6647 0.6647 0.6958 0.6958 0.7685 0.7685 0.9745 0.9745 1.0208 1.0208 1.0870 1.0870 1.1550 1.1550 1.2003 1.2003 1.2607 1.2607 3.4551 3.4551 4.7230 4.7230 5.6363 5.6363 6.2067 6.2067 6.9150 6.9150 7.5842 7.5842 9.8063 9.8063 10.2189 10.2189 10.9386 10.9386 11.2393 11.2393 k = 0.1200 0.2078-0.0000 ( 3881 PWs) bands (ev): -27.2173 -27.2173 -10.0694 -10.0694 -8.9803 -8.9803 -8.8980 -8.8980 -3.4525 -3.4525 -2.5599 -2.5599 0.6314 0.6314 0.6616 0.6616 0.6961 0.6961 0.7657 0.7657 0.9731 0.9731 1.0184 1.0184 1.0868 1.0868 1.1595 1.1595 1.1983 1.1983 1.2575 1.2575 3.4121 3.4121 4.8411 4.8411 5.7564 5.7564 6.2707 6.2707 6.9856 6.9856 7.6308 7.6308 9.7747 9.7747 10.1392 10.1392 10.8924 10.8924 11.2261 11.2261 k = 0.1133 0.1963-0.0000 ( 3871 PWs) bands (ev): -27.2178 -27.2178 -10.0673 -10.0673 -8.9789 -8.9789 -8.8937 -8.8937 -3.4849 -3.4849 -2.5669 -2.5669 0.6289 0.6289 0.6586 0.6586 0.6967 0.6967 0.7630 0.7630 0.9720 0.9720 1.0161 1.0161 1.0863 1.0863 1.1641 1.1641 1.1964 1.1964 1.2547 1.2547 3.3693 3.3693 4.9617 4.9617 5.8806 5.8806 6.3318 6.3318 7.0575 7.0575 7.6755 7.6755 9.7429 9.7429 10.0524 10.0524 10.8468 10.8468 11.2198 11.2198 k = 0.1067 0.1848-0.0000 ( 3871 PWs) bands (ev): -27.2182 -27.2182 -10.0654 -10.0654 -8.9777 -8.9777 -8.8894 -8.8894 -3.5159 -3.5159 -2.5737 -2.5737 0.6265 0.6265 0.6557 0.6557 0.6975 0.6975 0.7604 0.7604 0.9711 0.9711 1.0138 1.0138 1.0854 1.0854 1.1684 1.1684 1.1949 1.1949 1.2524 1.2524 3.3271 3.3271 5.0844 5.0844 6.0081 6.0081 6.3901 6.3901 7.1303 7.1303 7.7180 7.7180 9.7102 9.7102 9.9587 9.9587 10.8018 10.8018 11.2205 11.2205 k = 0.1000 0.1732-0.0000 ( 3869 PWs) bands (ev): -27.2186 -27.2186 -10.0635 -10.0635 -8.9767 -8.9767 -8.8851 -8.8851 -3.5456 -3.5456 -2.5803 -2.5803 0.6243 0.6243 0.6529 0.6529 0.6984 0.6984 0.7579 0.7579 0.9703 0.9703 1.0116 1.0116 1.0843 1.0843 1.1722 1.1722 1.1941 1.1941 1.2503 1.2503 3.2860 3.2860 5.2091 5.2091 6.1379 6.1379 6.4461 6.4461 7.2037 7.2037 7.7583 7.7583 9.6762 9.6762 9.8587 9.8587 10.7568 10.7568 11.2281 11.2281 k = 0.0933 0.1617-0.0000 ( 3871 PWs) bands (ev): -27.2190 -27.2190 -10.0618 -10.0618 -8.9758 -8.9758 -8.8808 -8.8808 -3.5737 -3.5737 -2.5867 -2.5867 0.6222 0.6222 0.6502 0.6502 0.6994 0.6994 0.7555 0.7555 0.9698 0.9698 1.0094 1.0094 1.0829 1.0829 1.1749 1.1749 1.1944 1.1944 1.2486 1.2486 3.2463 3.2463 5.3354 5.3354 6.2677 6.2677 6.5013 6.5013 7.2773 7.2773 7.7965 7.7965 9.6404 9.6404 9.7532 9.7532 10.7117 10.7117 11.2420 11.2420 k = 0.0867 0.1501-0.0000 ( 3879 PWs) bands (ev): -27.2194 -27.2194 -10.0601 -10.0601 -8.9750 -8.9750 -8.8765 -8.8765 -3.6003 -3.6003 -2.5928 -2.5928 0.6203 0.6203 0.6476 0.6476 0.7006 0.7006 0.7531 0.7531 0.9696 0.9696 1.0072 1.0072 1.0814 1.0814 1.1761 1.1761 1.1961 1.1961 1.2472 1.2472 3.2083 3.2083 5.4630 5.4630 6.3923 6.3923 6.5608 6.5608 7.3507 7.3507 7.8325 7.8325 9.6008 9.6008 9.6443 9.6443 10.6659 10.6659 11.2618 11.2618 k = 0.0800 0.1386-0.0000 ( 3875 PWs) bands (ev): -27.2198 -27.2198 -10.0586 -10.0586 -8.9743 -8.9743 -8.8723 -8.8723 -3.6253 -3.6253 -2.5987 -2.5987 0.6186 0.6186 0.6452 0.6452 0.7020 0.7020 0.7508 0.7508 0.9695 0.9695 1.0050 1.0050 1.0797 1.0797 1.1762 1.1762 1.1991 1.1991 1.2460 1.2460 3.1722 3.1722 5.5914 5.5914 6.4968 6.4968 6.6389 6.6389 7.4233 7.4233 7.8664 7.8664 9.5232 9.5232 9.5667 9.5667 10.6191 10.6191 11.2866 11.2866 k = 0.0733 0.1270-0.0000 ( 3879 PWs) bands (ev): -27.2202 -27.2202 -10.0571 -10.0571 -8.9737 -8.9737 -8.8683 -8.8683 -3.6485 -3.6485 -2.6042 -2.6042 0.6169 0.6169 0.6430 0.6430 0.7035 0.7035 0.7485 0.7485 0.9696 0.9696 1.0029 1.0029 1.0779 1.0779 1.1756 1.1756 1.2029 1.2029 1.2450 1.2450 3.1383 3.1383 5.7202 5.7202 6.5666 6.5666 6.7496 6.7496 7.4944 7.4944 7.8985 7.8985 9.4069 9.4069 9.5214 9.5214 10.5709 10.5709 11.3151 11.3151 k = 0.0667 0.1155-0.0000 ( 3871 PWs) bands (ev): -27.2205 -27.2205 -10.0558 -10.0558 -8.9732 -8.9732 -8.8645 -8.8645 -3.6700 -3.6700 -2.6093 -2.6093 0.6154 0.6154 0.6410 0.6410 0.7051 0.7051 0.7463 0.7463 0.9699 0.9699 1.0009 1.0009 1.0761 1.0761 1.1746 1.1746 1.2069 1.2069 1.2442 1.2442 3.1067 3.1067 5.8486 5.8486 6.6135 6.6135 6.8809 6.8809 7.5634 7.5634 7.9288 7.9288 9.2869 9.2869 9.4737 9.4737 10.5210 10.5210 11.3448 11.3448 k = 0.0600 0.1039-0.0000 ( 3879 PWs) bands (ev): -27.2208 -27.2208 -10.0546 -10.0546 -8.9728 -8.9728 -8.8609 -8.8609 -3.6896 -3.6896 -2.6140 -2.6140 0.6141 0.6141 0.6391 0.6391 0.7068 0.7068 0.7441 0.7441 0.9704 0.9704 0.9988 0.9988 1.0743 1.0743 1.1735 1.1735 1.2108 1.2108 1.2436 1.2436 3.0776 3.0776 5.9759 5.9759 6.6498 6.6498 7.0195 7.0195 7.6295 7.6295 7.9578 7.9578 9.1657 9.1657 9.4216 9.4216 10.4695 10.4695 11.3663 11.3663 k = 0.0533 0.0924-0.0000 ( 3879 PWs) bands (ev): -27.2211 -27.2211 -10.0535 -10.0535 -8.9725 -8.9725 -8.8576 -8.8576 -3.7073 -3.7073 -2.6183 -2.6183 0.6128 0.6128 0.6374 0.6374 0.7086 0.7086 0.7419 0.7419 0.9711 0.9711 0.9968 0.9968 1.0726 1.0726 1.1724 1.1724 1.2146 1.2146 1.2431 1.2431 3.0512 3.0512 6.1010 6.1010 6.6800 6.6800 7.1602 7.1602 7.6919 7.6919 7.9856 7.9856 9.0446 9.0446 9.3640 9.3640 10.4168 10.4168 11.3384 11.3384 k = 0.0467 0.0808-0.0000 ( 3875 PWs) bands (ev): -27.2213 -27.2213 -10.0525 -10.0525 -8.9722 -8.9722 -8.8546 -8.8546 -3.7230 -3.7230 -2.6222 -2.6222 0.6118 0.6118 0.6359 0.6359 0.7105 0.7105 0.7397 0.7397 0.9719 0.9719 0.9948 0.9948 1.0710 1.0710 1.1714 1.1714 1.2181 1.2181 1.2428 1.2428 3.0276 3.0276 6.2224 6.2224 6.7061 6.7061 7.2999 7.2999 7.7504 7.7504 8.0126 8.0126 8.9254 8.9254 9.3002 9.3002 10.3639 10.3639 11.2695 11.2695 k = 0.0400 0.0693-0.0000 ( 3867 PWs) bands (ev): -27.2215 -27.2215 -10.0516 -10.0516 -8.9720 -8.9720 -8.8519 -8.8519 -3.7367 -3.7367 -2.6256 -2.6256 0.6109 0.6109 0.6347 0.6347 0.7124 0.7124 0.7376 0.7376 0.9728 0.9728 0.9929 0.9929 1.0695 1.0695 1.1705 1.1705 1.2211 1.2211 1.2426 1.2426 3.0069 3.0069 6.3381 6.3381 6.7290 6.7290 7.4351 7.4351 7.8052 7.8052 8.0390 8.0390 8.8100 8.8100 9.2295 9.2295 10.3124 10.3124 11.1992 11.1992 k = 0.0333 0.0577-0.0000 ( 3859 PWs) bands (ev): -27.2217 -27.2217 -10.0509 -10.0509 -8.9718 -8.9718 -8.8496 -8.8496 -3.7484 -3.7484 -2.6284 -2.6284 0.6101 0.6101 0.6336 0.6336 0.7144 0.7144 0.7355 0.7355 0.9739 0.9739 0.9910 0.9910 1.0682 1.0682 1.1698 1.1698 1.2237 1.2237 1.2426 1.2426 2.9892 2.9892 6.4452 6.4452 6.7498 6.7498 7.5609 7.5609 7.8586 7.8586 8.0647 8.0647 8.7010 8.7010 9.1523 9.1523 10.2643 10.2643 11.1371 11.1371 k = 0.0267 0.0462-0.0000 ( 3861 PWs) bands (ev): -27.2219 -27.2219 -10.0503 -10.0503 -8.9716 -8.9716 -8.8477 -8.8477 -3.7580 -3.7580 -2.6308 -2.6308 0.6094 0.6094 0.6327 0.6327 0.7164 0.7164 0.7334 0.7334 0.9750 0.9750 0.9892 0.9892 1.0671 1.0671 1.1691 1.1691 1.2258 1.2258 1.2427 1.2427 2.9746 2.9746 6.5394 6.5394 6.7700 6.7700 7.6685 7.6685 7.9158 7.9158 8.0891 8.0891 8.6017 8.6017 9.0698 9.0698 10.2219 10.2219 11.0855 11.0855 k = 0.0200 0.0346-0.0000 ( 3861 PWs) bands (ev): -27.2220 -27.2220 -10.0499 -10.0499 -8.9715 -8.9715 -8.8462 -8.8462 -3.7655 -3.7655 -2.6327 -2.6327 0.6089 0.6089 0.6320 0.6320 0.7185 0.7185 0.7312 0.7312 0.9762 0.9762 0.9875 0.9875 1.0662 1.0662 1.1686 1.1686 1.2274 1.2274 1.2429 1.2429 2.9632 2.9632 6.6149 6.6149 6.7915 6.7915 7.7472 7.7472 7.9824 7.9824 8.1123 8.1123 8.5163 8.5163 8.9856 8.9856 10.1871 10.1871 11.0448 11.0448 k = 0.0133 0.0231-0.0000 ( 3861 PWs) bands (ev): -27.2221 -27.2221 -10.0495 -10.0495 -8.9714 -8.9714 -8.8451 -8.8451 -3.7708 -3.7708 -2.6341 -2.6341 0.6085 0.6085 0.6315 0.6315 0.7206 0.7206 0.7291 0.7291 0.9774 0.9774 0.9860 0.9860 1.0655 1.0655 1.1683 1.1683 1.2284 1.2284 1.2431 1.2431 2.9550 2.9550 6.6663 6.6663 6.8152 6.8152 7.7945 7.7945 8.0506 8.0506 8.1360 8.1360 8.4497 8.4497 8.9070 8.9070 10.1613 10.1613 11.0152 11.0152 k = 0.0067 0.0115-0.0000 ( 3873 PWs) bands (ev): -27.2221 -27.2221 -10.0493 -10.0493 -8.9714 -8.9714 -8.8444 -8.8444 -3.7740 -3.7740 -2.6349 -2.6349 0.6083 0.6083 0.6312 0.6312 0.7226 0.7226 0.7270 0.7270 0.9784 0.9784 0.9847 0.9847 1.0651 1.0651 1.1680 1.1680 1.2290 1.2290 1.2432 1.2432 2.9501 2.9501 6.6934 6.6934 6.8358 6.8358 7.8182 7.8182 8.0945 8.0945 8.1648 8.1648 8.4070 8.4070 8.8470 8.8470 10.1455 10.1455 10.9971 10.9971 k = 0.0000 0.0000 0.0000 ( 3875 PWs) bands (ev): -27.2222 -27.2222 -10.0493 -10.0493 -8.9714 -8.9714 -8.8442 -8.8442 -3.7751 -3.7751 -2.6351 -2.6351 0.6082 0.6082 0.6311 0.6311 0.7244 0.7244 0.7253 0.7253 0.9788 0.9788 0.9842 0.9842 1.0649 1.0649 1.1680 1.1680 1.2292 1.2292 1.2433 1.2433 2.9484 2.9484 6.7015 6.7015 6.8442 6.8442 7.8254 7.8254 8.1064 8.1064 8.1813 8.1813 8.3922 8.3922 8.8237 8.8237 10.1402 10.1402 10.9910 10.9910 k = 0.0000 0.0000 0.0000 ( 3875 PWs) bands (ev): -27.2222 -27.2222 -10.0493 -10.0493 -8.9714 -8.9714 -8.8442 -8.8442 -3.7751 -3.7751 -2.6351 -2.6351 0.6082 0.6082 0.6311 0.6311 0.7244 0.7244 0.7253 0.7253 0.9788 0.9788 0.9842 0.9842 1.0649 1.0649 1.1680 1.1680 1.2292 1.2292 1.2433 1.2433 2.9484 2.9484 6.7015 6.7015 6.8442 6.8442 7.8254 7.8254 8.1064 8.1064 8.1813 8.1813 8.3922 8.3922 8.8237 8.8237 10.1402 10.1402 10.9910 10.9910 k = 0.0000 0.0000 0.0132 ( 3875 PWs) bands (ev): -27.2222 -27.2222 -10.0493 -10.0493 -8.9714 -8.9714 -8.8442 -8.8442 -3.7741 -3.7741 -2.6366 -2.6366 0.6082 0.6082 0.6311 0.6311 0.7239 0.7239 0.7255 0.7255 0.9780 0.9780 0.9843 0.9843 1.0650 1.0650 1.1680 1.1680 1.2292 1.2292 1.2430 1.2430 2.9525 2.9525 6.7027 6.7027 6.8454 6.8454 7.8123 7.8123 8.0922 8.0922 8.1784 8.1784 8.3923 8.3923 8.8469 8.8469 10.1429 10.1429 10.9931 10.9931 k = 0.0000 0.0000 0.0264 ( 3869 PWs) bands (ev): -27.2222 -27.2222 -10.0493 -10.0493 -8.9714 -8.9714 -8.8442 -8.8442 -3.7710 -3.7710 -2.6410 -2.6410 0.6081 0.6081 0.6312 0.6312 0.7229 0.7229 0.7259 0.7259 0.9759 0.9759 0.9845 0.9845 1.0650 1.0650 1.1682 1.1682 1.2292 1.2292 1.2423 1.2423 2.9647 2.9647 6.7060 6.7060 6.8488 6.8488 7.7719 7.7719 8.0580 8.0580 8.1699 8.1699 8.3925 8.3925 8.9092 8.9092 10.1510 10.1510 10.9991 10.9991 k = 0.0000 0.0000 0.0396 ( 3875 PWs) bands (ev): -27.2222 -27.2222 -10.0493 -10.0493 -8.9715 -8.9715 -8.8442 -8.8442 -3.7658 -3.7658 -2.6483 -2.6483 0.6079 0.6079 0.6313 0.6313 0.7217 0.7217 0.7262 0.7262 0.9724 0.9724 0.9848 0.9848 1.0651 1.0651 1.1685 1.1685 1.2290 1.2290 1.2412 1.2412 2.9848 2.9848 6.7116 6.7116 6.8546 6.8546 7.7035 7.7035 8.0187 8.0187 8.1559 8.1559 8.3931 8.3931 8.9958 8.9958 10.1654 10.1654 11.0084 11.0084 k = 0.0000 0.0000 0.0528 ( 3875 PWs) bands (ev): -27.2222 -27.2222 -10.0494 -10.0494 -8.9716 -8.9716 -8.8442 -8.8442 -3.7586 -3.7586 -2.6584 -2.6584 0.6078 0.6078 0.6315 0.6315 0.7201 0.7201 0.7265 0.7265 0.9678 0.9678 0.9850 0.9850 1.0652 1.0652 1.1689 1.1689 1.2289 1.2289 1.2398 1.2398 3.0125 3.0125 6.7194 6.7194 6.8627 6.8627 7.6113 7.6113 7.9817 7.9817 8.1367 8.1367 8.3941 8.3941 9.0940 9.0940 10.1870 10.1870 11.0201 11.0201 k = 0.0000 0.0000 0.0660 ( 3863 PWs) bands (ev): -27.2222 -27.2222 -10.0494 -10.0494 -8.9718 -8.9718 -8.8442 -8.8442 -3.7494 -3.7494 -2.6713 -2.6713 0.6076 0.6076 0.6317 0.6317 0.7182 0.7182 0.7268 0.7268 0.9623 0.9623 0.9854 0.9854 1.0654 1.0654 1.1695 1.1695 1.2287 1.2287 1.2380 1.2380 3.0473 3.0473 6.7293 6.7293 6.8731 6.8731 7.5029 7.5029 7.9469 7.9469 8.1127 8.1127 8.3954 8.3954 9.1952 9.1952 10.2176 10.2176 11.0328 11.0328 k = 0.0000 0.0000 0.0792 ( 3857 PWs) bands (ev): -27.2222 -27.2222 -10.0495 -10.0495 -8.9719 -8.9719 -8.8442 -8.8442 -3.7383 -3.7383 -2.6866 -2.6866 0.6073 0.6073 0.6320 0.6320 0.7159 0.7159 0.7270 0.7270 0.9560 0.9560 0.9857 0.9857 1.0656 1.0656 1.1701 1.1701 1.2285 1.2285 1.2361 1.2361 3.0889 3.0889 6.7415 6.7415 6.8857 6.8857 7.3847 7.3847 7.9124 7.9124 8.0843 8.0843 8.3969 8.3969 9.2930 9.2930 10.2592 10.2592 11.0449 11.0449 k = 0.0000 0.0000 0.0924 ( 3857 PWs) bands (ev): -27.2222 -27.2222 -10.0495 -10.0495 -8.9721 -8.9721 -8.8442 -8.8442 -3.7254 -3.7254 -2.7044 -2.7044 0.6070 0.6070 0.6323 0.6323 0.7134 0.7134 0.7272 0.7272 0.9492 0.9492 0.9860 0.9860 1.0658 1.0658 1.1707 1.1707 1.2283 1.2283 1.2341 1.2341 3.1366 3.1366 6.7557 6.7557 6.9006 6.9006 7.2613 7.2613 7.8770 7.8770 8.0519 8.0519 8.3987 8.3987 9.3828 9.3828 10.3138 10.3138 11.0551 11.0551 k = 0.0000 0.0000 0.1056 ( 3869 PWs) bands (ev): -27.2222 -27.2222 -10.0496 -10.0496 -8.9723 -8.9723 -8.8442 -8.8442 -3.7107 -3.7107 -2.7244 -2.7244 0.6066 0.6066 0.6326 0.6326 0.7105 0.7105 0.7274 0.7274 0.9421 0.9421 0.9864 0.9864 1.0661 1.0661 1.1713 1.1713 1.2279 1.2279 1.2319 1.2319 3.1897 3.1897 6.7721 6.7721 6.9176 6.9176 7.1354 7.1354 7.8400 7.8400 8.0161 8.0161 8.4008 8.4008 9.4612 9.4612 10.3831 10.3831 11.0619 11.0619 k = 0.0000 0.0000 0.1188 ( 3881 PWs) bands (ev): -27.2222 -27.2222 -10.0497 -10.0497 -8.9725 -8.9725 -8.8442 -8.8442 -3.6943 -3.6943 -2.7463 -2.7463 0.6063 0.6063 0.6328 0.6328 0.7074 0.7074 0.7276 0.7276 0.9349 0.9349 0.9867 0.9867 1.0662 1.0662 1.1719 1.1719 1.2276 1.2276 1.2298 1.2298 3.2475 3.2475 6.7903 6.7903 6.9369 6.9369 7.0092 7.0092 7.8012 7.8012 7.9773 7.9773 8.4030 8.4030 9.5266 9.5266 10.4675 10.4675 11.0647 11.0647 k = 0.0000 0.0000 0.1321 ( 3887 PWs) bands (ev): -27.2222 -27.2222 -10.0497 -10.0497 -8.9727 -8.9727 -8.8442 -8.8442 -3.6765 -3.6765 -2.7700 -2.7700 0.6059 0.6059 0.6332 0.6332 0.7041 0.7041 0.7278 0.7278 0.9277 0.9277 0.9871 0.9871 1.0665 1.0665 1.1725 1.1725 1.2273 1.2273 1.2278 1.2278 3.3094 3.3094 6.8092 6.8092 6.8852 6.8852 6.9583 6.9583 7.7607 7.7607 7.9361 7.9361 8.4053 8.4053 9.5790 9.5790 10.5660 10.5661 11.0635 11.0635 k = 0.0000 0.0000 0.1453 ( 3887 PWs) bands (ev): -27.2222 -27.2222 -10.0498 -10.0498 -8.9729 -8.9729 -8.8442 -8.8442 -3.6574 -3.6574 -2.7951 -2.7951 0.6056 0.6056 0.6335 0.6335 0.7007 0.7007 0.7280 0.7280 0.9208 0.9208 0.9875 0.9875 1.0668 1.0668 1.1731 1.1731 1.2258 1.2258 1.2270 1.2270 3.3744 3.3744 6.7563 6.7563 6.8369 6.8369 6.9818 6.9818 7.7187 7.7187 7.8929 7.8929 8.4077 8.4077 9.6197 9.6197 10.6765 10.6765 11.0586 11.0586 k = 0.0000 0.0000 0.1585 ( 3881 PWs) bands (ev): -27.2222 -27.2222 -10.0499 -10.0499 -8.9731 -8.9731 -8.8442 -8.8442 -3.6371 -3.6371 -2.8213 -2.8213 0.6052 0.6052 0.6338 0.6338 0.6972 0.6972 0.7282 0.7282 0.9143 0.9143 0.9879 0.9879 1.0671 1.0671 1.1738 1.1738 1.2240 1.2240 1.2267 1.2267 3.4417 3.4417 6.6372 6.6372 6.8598 6.8598 7.0073 7.0073 7.6756 7.6756 7.8481 7.8481 8.4101 8.4101 9.6507 9.6507 10.7960 10.7960 11.0511 11.0511 k = 0.0000 0.0000 0.1717 ( 3893 PWs) bands (ev): -27.2222 -27.2222 -10.0500 -10.0500 -8.9734 -8.9734 -8.8442 -8.8442 -3.6159 -3.6159 -2.8482 -2.8482 0.6048 0.6048 0.6341 0.6341 0.6937 0.6937 0.7283 0.7283 0.9082 0.9082 0.9882 0.9882 1.0673 1.0673 1.1743 1.1743 1.2223 1.2223 1.2264 1.2264 3.5103 3.5103 6.5209 6.5209 6.8859 6.8859 7.0348 7.0348 7.6315 7.6315 7.8022 7.8022 8.4125 8.4125 9.6740 9.6740 10.9211 10.9211 11.0421 11.0421 k = 0.0000 0.0000 0.1849 ( 3893 PWs) bands (ev): -27.2222 -27.2222 -10.0500 -10.0500 -8.9736 -8.9736 -8.8442 -8.8442 -3.5942 -3.5942 -2.8755 -2.8755 0.6046 0.6046 0.6344 0.6344 0.6903 0.6903 0.7285 0.7285 0.9027 0.9027 0.9886 0.9886 1.0676 1.0676 1.1747 1.1747 1.2208 1.2208 1.2261 1.2261 3.5789 3.5789 6.4097 6.4097 6.9139 6.9139 7.0642 7.0642 7.5868 7.5868 7.7555 7.7555 8.4148 8.4148 9.6914 9.6914 11.0252 11.0252 11.0564 11.0564 k = 0.0000 0.0000 0.1981 ( 3888 PWs) bands (ev): -27.2222 -27.2222 -10.0501 -10.0501 -8.9738 -8.9738 -8.8442 -8.8442 -3.5723 -3.5723 -2.9025 -2.9025 0.6043 0.6043 0.6346 0.6346 0.6871 0.6871 0.7287 0.7287 0.8979 0.8979 0.9889 0.9889 1.0679 1.0679 1.1752 1.1752 1.2194 1.2194 1.2258 1.2258 3.6462 3.6462 6.3049 6.3049 6.9435 6.9435 7.0953 7.0953 7.5420 7.5420 7.7085 7.7085 8.4170 8.4170 9.7043 9.7043 11.0187 11.0187 11.0479 11.0479 k = 0.0000 0.0000 0.2113 ( 3906 PWs) bands (ev): -27.2222 -27.2222 -10.0502 -10.0502 -8.9739 -8.9739 -8.8442 -8.8442 -3.5508 -3.5508 -2.9288 -2.9288 0.6040 0.6040 0.6348 0.6348 0.6841 0.6841 0.7288 0.7288 0.8936 0.8936 0.9892 0.9892 1.0681 1.0681 1.1757 1.1757 1.2181 1.2181 1.2255 1.2255 3.7108 3.7108 6.2081 6.2081 6.9746 6.9746 7.1280 7.1280 7.4974 7.4974 7.6616 7.6616 8.4190 8.4190 9.7139 9.7139 11.0087 11.0087 11.0362 11.0362 k = 0.0000 0.0000 0.2245 ( 3918 PWs) bands (ev): -27.2222 -27.2222 -10.0502 -10.0502 -8.9741 -8.9741 -8.8442 -8.8442 -3.5301 -3.5301 -2.9535 -2.9535 0.6037 0.6037 0.6350 0.6350 0.6814 0.6814 0.7289 0.7289 0.8900 0.8900 0.9895 0.9895 1.0682 1.0682 1.1760 1.1760 1.2171 1.2171 1.2253 1.2253 3.7708 3.7708 6.1209 6.1209 7.0069 7.0069 7.1622 7.1622 7.4533 7.4533 7.6151 7.6151 8.4208 8.4208 9.7209 9.7209 10.9993 10.9993 11.0257 11.0257 k = 0.0000 0.0000 0.2377 ( 3912 PWs) bands (ev): -27.2222 -27.2222 -10.0503 -10.0503 -8.9742 -8.9742 -8.8442 -8.8442 -3.5112 -3.5112 -2.9760 -2.9760 0.6035 0.6035 0.6352 0.6352 0.6791 0.6791 0.7290 0.7290 0.8871 0.8871 0.9897 0.9897 1.0684 1.0684 1.1763 1.1763 1.2162 1.2162 1.2251 1.2251 3.8243 3.8243 6.0453 6.0453 7.0399 7.0399 7.1973 7.1973 7.4106 7.4106 7.5696 7.5696 8.4223 8.4223 9.7259 9.7259 10.9911 10.9911 11.0167 11.0167 k = 0.0000 0.0000 0.2509 ( 3906 PWs) bands (ev): -27.2222 -27.2222 -10.0503 -10.0503 -8.9743 -8.9743 -8.8442 -8.8442 -3.4948 -3.4948 -2.9951 -2.9951 0.6034 0.6034 0.6353 0.6353 0.6773 0.6773 0.7291 0.7291 0.8848 0.8848 0.9899 0.9899 1.0685 1.0685 1.1766 1.1766 1.2156 1.2156 1.2250 1.2250 3.8691 3.8691 5.9833 5.9833 7.0727 7.0727 7.2328 7.2328 7.3700 7.3700 7.5259 7.5259 8.4235 8.4235 9.7294 9.7294 10.9845 10.9845 11.0095 11.0095 k = 0.0000 0.0000 0.2641 ( 3906 PWs) bands (ev): -27.2222 -27.2222 -10.0503 -10.0503 -8.9744 -8.9744 -8.8442 -8.8442 -3.4821 -3.4821 -3.0099 -3.0099 0.6033 0.6033 0.6354 0.6354 0.6760 0.6760 0.7292 0.7292 0.8832 0.8832 0.9900 0.9900 1.0686 1.0686 1.1768 1.1768 1.2151 1.2151 1.2249 1.2249 3.9031 3.9031 5.9371 5.9371 7.1036 7.1036 7.2671 7.2671 7.3336 7.3336 7.4857 7.4857 8.4244 8.4244 9.7316 9.7316 10.9796 10.9796 11.0042 11.0042 k = 0.0000 0.0000 0.2773 ( 3918 PWs) bands (ev): -27.2222 -27.2222 -10.0503 -10.0503 -8.9745 -8.9745 -8.8442 -8.8442 -3.4739 -3.4739 -3.0193 -3.0193 0.6032 0.6032 0.6355 0.6355 0.6751 0.6751 0.7292 0.7292 0.8822 0.8822 0.9901 0.9901 1.0686 1.0686 1.1768 1.1768 1.2148 1.2148 1.2248 1.2248 3.9243 3.9243 5.9085 5.9085 7.1282 7.1282 7.2960 7.2960 7.3055 7.3055 7.4533 7.4533 8.4250 8.4250 9.7329 9.7329 10.9766 10.9766 11.0010 11.0010 k = 0.0000 0.0000 0.2905 ( 3906 PWs) bands (ev): -27.2222 -27.2222 -10.0503 -10.0503 -8.9745 -8.9745 -8.8442 -8.8442 -3.4711 -3.4711 -3.0225 -3.0225 0.6032 0.6032 0.6355 0.6355 0.6749 0.6749 0.7293 0.7293 0.8819 0.8819 0.9901 0.9901 1.0687 1.0687 1.1769 1.1769 1.2147 1.2147 1.2248 1.2248 3.9316 3.9316 5.8988 5.8988 7.1385 7.1385 7.2942 7.2942 7.3088 7.3088 7.4392 7.4392 8.4251 8.4251 9.7333 9.7333 10.9756 10.9756 10.9999 10.9999 k = 0.0000 0.0000 0.2905 ( 3906 PWs) bands (ev): -27.2222 -27.2222 -10.0503 -10.0503 -8.9745 -8.9745 -8.8442 -8.8442 -3.4711 -3.4711 -3.0225 -3.0225 0.6032 0.6032 0.6355 0.6355 0.6749 0.6749 0.7293 0.7293 0.8819 0.8819 0.9901 0.9901 1.0687 1.0687 1.1769 1.1769 1.2147 1.2147 1.2248 1.2248 3.9316 3.9316 5.8988 5.8988 7.1385 7.1385 7.2942 7.2942 7.3088 7.3088 7.4392 7.4392 8.4251 8.4251 9.7333 9.7333 10.9756 10.9756 10.9999 10.9999 k = 0.0116 0.0067 0.2905 ( 3914 PWs) bands (ev): -27.2221 -27.2221 -10.0504 -10.0504 -8.9745 -8.9745 -8.8444 -8.8444 -3.4705 -3.4705 -3.0216 -3.0216 0.6033 0.6033 0.6355 0.6355 0.6748 0.6748 0.7294 0.7294 0.8820 0.8820 0.9902 0.9902 1.0687 1.0687 1.1769 1.1769 1.2147 1.2147 1.2246 1.2246 3.9315 3.9315 5.8990 5.8990 7.1249 7.1249 7.2688 7.2688 7.3177 7.3177 7.4372 7.4372 8.4465 8.4465 9.7392 9.7392 10.9794 10.9794 11.0034 11.0034 k = 0.0233 0.0134 0.2905 ( 3914 PWs) bands (ev): -27.2221 -27.2221 -10.0506 -10.0506 -8.9745 -8.9745 -8.8451 -8.8451 -3.4684 -3.4684 -3.0191 -3.0191 0.6036 0.6036 0.6357 0.6357 0.6747 0.6747 0.7299 0.7299 0.8825 0.8825 0.9904 0.9904 1.0688 1.0688 1.1769 1.1769 1.2147 1.2147 1.2242 1.2242 3.9313 3.9313 5.8992 5.8992 7.0816 7.0816 7.2254 7.2254 7.3184 7.3184 7.4316 7.4316 8.5062 8.5062 9.7564 9.7564 10.9904 10.9904 11.0145 11.0145 k = 0.0349 0.0201 0.2905 ( 3902 PWs) bands (ev): -27.2220 -27.2220 -10.0509 -10.0509 -8.9746 -8.9746 -8.8462 -8.8462 -3.4650 -3.4650 -3.0148 -3.0148 0.6041 0.6041 0.6359 0.6359 0.6745 0.6745 0.7306 0.7306 0.8833 0.8833 0.9909 0.9909 1.0691 1.0691 1.1769 1.1769 1.2146 1.2146 1.2236 1.2236 3.9308 3.9308 5.8991 5.8991 7.0069 7.0069 7.1797 7.1797 7.3048 7.3048 7.4258 7.4258 8.5940 8.5940 9.7847 9.7847 11.0069 11.0069 11.0342 11.0342 k = 0.0465 0.0269 0.2905 ( 3898 PWs) bands (ev): -27.2219 -27.2219 -10.0514 -10.0514 -8.9747 -8.9747 -8.8477 -8.8477 -3.4602 -3.4602 -3.0088 -3.0088 0.6048 0.6048 0.6361 0.6361 0.6743 0.6743 0.7317 0.7317 0.8844 0.8844 0.9915 0.9915 1.0694 1.0694 1.1769 1.1769 1.2144 1.2144 1.2227 1.2227 3.9302 3.9302 5.8978 5.8978 6.9079 6.9079 7.1354 7.1354 7.2747 7.2747 7.4230 7.4230 8.6991 8.6991 9.8232 9.8232 11.0273 11.0273 11.0634 11.0634 k = 0.0581 0.0336 0.2905 ( 3898 PWs) bands (ev): -27.2217 -27.2217 -10.0520 -10.0520 -8.9748 -8.9748 -8.8497 -8.8497 -3.4541 -3.4541 -3.0011 -3.0011 0.6057 0.6057 0.6365 0.6365 0.6741 0.6741 0.7330 0.7330 0.8858 0.8858 0.9923 0.9923 1.0698 1.0698 1.1769 1.1769 1.2138 1.2138 1.2219 1.2219 3.9293 3.9293 5.8940 5.8940 6.7961 6.7961 7.0903 7.0903 7.2297 7.2297 7.4231 7.4231 8.8130 8.8130 9.8714 9.8714 11.0504 11.0504 11.1019 11.1019 k = 0.0698 0.0403 0.2905 ( 3898 PWs) bands (ev): -27.2215 -27.2215 -10.0527 -10.0527 -8.9749 -8.9749 -8.8520 -8.8520 -3.4467 -3.4467 -2.9919 -2.9919 0.6067 0.6067 0.6369 0.6369 0.6739 0.6739 0.7345 0.7345 0.8875 0.8875 0.9933 0.9933 1.0703 1.0703 1.1770 1.1770 1.2128 1.2128 1.2213 1.2213 3.9280 3.9280 5.8853 5.8853 6.6807 6.6807 7.0430 7.0430 7.1731 7.1731 7.4242 7.4242 8.9290 8.9290 9.9289 9.9289 11.0750 11.0750 11.1489 11.1489 k = 0.0814 0.0470 0.2905 ( 3902 PWs) bands (ev): -27.2213 -27.2213 -10.0535 -10.0535 -8.9751 -8.9751 -8.8547 -8.8547 -3.4379 -3.4379 -2.9811 -2.9811 0.6079 0.6079 0.6373 0.6373 0.6737 0.6737 0.7361 0.7361 0.8896 0.8896 0.9944 0.9944 1.0708 1.0708 1.1770 1.1770 1.2113 1.2113 1.2209 1.2209 3.9263 3.9263 5.8679 5.8679 6.5697 6.5697 6.9925 6.9925 7.1084 7.1084 7.4248 7.4248 9.0420 9.0420 9.9953 9.9953 11.0991 11.0991 11.2035 11.2035 k = 0.0930 0.0537 0.2905 ( 3894 PWs) bands (ev): -27.2211 -27.2211 -10.0544 -10.0544 -8.9753 -8.9753 -8.8577 -8.8577 -3.4279 -3.4279 -2.9687 -2.9687 0.6093 0.6093 0.6379 0.6379 0.6737 0.6737 0.7380 0.7380 0.8919 0.8919 0.9957 0.9957 1.0715 1.0715 1.1771 1.1771 1.2092 1.2092 1.2210 1.2210 3.9242 3.9242 5.8363 5.8363 6.4711 6.4711 6.9383 6.9383 7.0382 7.0382 7.4242 7.4242 9.1478 9.1478 10.0704 10.0704 11.1185 11.1185 11.2649 11.2649 k = 0.1047 0.0604 0.2905 ( 3892 PWs) bands (ev): -27.2208 -27.2208 -10.0555 -10.0555 -8.9756 -8.9756 -8.8610 -8.8610 -3.4166 -3.4166 -2.9549 -2.9549 0.6107 0.6107 0.6386 0.6386 0.6738 0.6738 0.7399 0.7399 0.8945 0.8945 0.9972 0.9972 1.0723 1.0723 1.1773 1.1773 1.2066 1.2066 1.2213 1.2213 3.9213 3.9213 5.7846 5.7846 6.3928 6.3928 6.8795 6.8795 6.9655 6.9655 7.4220 7.4220 9.2433 9.2433 10.1536 10.1536 11.1273 11.1273 11.3323 11.3323 k = 0.1163 0.0671 0.2905 ( 3888 PWs) bands (ev): -27.2205 -27.2205 -10.0567 -10.0567 -8.9760 -8.9760 -8.8646 -8.8646 -3.4040 -3.4040 -2.9397 -2.9397 0.6124 0.6124 0.6393 0.6393 0.6740 0.6740 0.7420 0.7420 0.8974 0.8974 0.9988 0.9988 1.0732 1.0732 1.1774 1.1774 1.2037 1.2037 1.2218 1.2218 3.9178 3.9178 5.7090 5.7090 6.3392 6.3392 6.8149 6.8149 6.8933 6.8933 7.4182 7.4182 9.3267 9.3267 10.2433 10.2433 11.1172 11.1172 11.4047 11.4047 k = 0.1279 0.0738 0.2905 ( 3890 PWs) bands (ev): -27.2202 -27.2202 -10.0580 -10.0580 -8.9764 -8.9764 -8.8684 -8.8684 -3.3903 -3.3903 -2.9233 -2.9233 0.6141 0.6141 0.6402 0.6402 0.6743 0.6743 0.7442 0.7442 0.9006 0.9006 1.0006 1.0006 1.0741 1.0741 1.1775 1.1775 1.2007 1.2007 1.2224 1.2224 3.9133 3.9133 5.6115 5.6115 6.3092 6.3092 6.7433 6.7433 6.8243 6.8243 7.4127 7.4127 9.3970 9.3970 10.3363 10.3363 11.0826 11.0826 11.4803 11.4803 k = 0.1395 0.0806 0.2905 ( 3882 PWs) bands (ev): -27.2198 -27.2198 -10.0595 -10.0595 -8.9770 -8.9770 -8.8724 -8.8724 -3.3754 -3.3754 -2.9055 -2.9055 0.6158 0.6158 0.6414 0.6414 0.6749 0.6749 0.7464 0.7464 0.9040 0.9040 1.0025 1.0025 1.0752 1.0752 1.1774 1.1774 1.1977 1.1977 1.2232 1.2232 3.9077 3.9077 5.4978 5.4978 6.2974 6.2974 6.6658 6.6658 6.7588 6.7588 7.4055 7.4055 9.4547 9.4547 10.4277 10.4277 11.0266 11.0266 11.5248 11.5248 k = 0.1512 0.0873 0.2905 ( 3874 PWs) bands (ev): -27.2194 -27.2194 -10.0610 -10.0610 -8.9776 -8.9776 -8.8765 -8.8765 -3.3593 -3.3593 -2.8867 -2.8867 0.6177 0.6177 0.6427 0.6427 0.6757 0.6757 0.7488 0.7488 0.9077 0.9077 1.0045 1.0045 1.0763 1.0763 1.1771 1.1771 1.1949 1.1949 1.2242 1.2242 3.9008 3.9008 5.3738 5.3738 6.2981 6.2981 6.5849 6.5849 6.6960 6.6960 7.3969 7.3969 9.5008 9.5008 10.5094 10.5094 10.9610 10.9610 11.5035 11.5035 k = 0.1628 0.0940 0.2905 ( 3876 PWs) bands (ev): -27.2190 -27.2190 -10.0627 -10.0627 -8.9784 -8.9784 -8.8807 -8.8807 -3.3422 -3.3422 -2.8668 -2.8668 0.6194 0.6194 0.6443 0.6443 0.6766 0.6766 0.7511 0.7511 0.9116 0.9116 1.0066 1.0066 1.0774 1.0774 1.1761 1.1761 1.1928 1.1928 1.2252 1.2252 3.8924 3.8924 5.2440 5.2440 6.3060 6.3060 6.5037 6.5037 6.6349 6.6349 7.3869 7.3869 9.5366 9.5366 10.5684 10.5684 10.9017 10.9017 11.4614 11.4614 k = 0.1744 0.1007 0.2905 ( 3878 PWs) bands (ev): -27.2186 -27.2186 -10.0644 -10.0644 -8.9794 -8.9794 -8.8849 -8.8849 -3.3241 -3.3241 -2.8460 -2.8460 0.6212 0.6212 0.6462 0.6462 0.6777 0.6777 0.7535 0.7535 0.9157 0.9157 1.0089 1.0089 1.0786 1.0786 1.1741 1.1741 1.1917 1.1917 1.2264 1.2264 3.8824 3.8824 5.1111 5.1111 6.3143 6.3143 6.4276 6.4276 6.5750 6.5750 7.3756 7.3756 9.5635 9.5635 10.5860 10.5860 10.8683 10.8683 11.4022 11.4022 k = 0.1860 0.1074 0.2905 ( 3870 PWs) bands (ev): -27.2182 -27.2182 -10.0663 -10.0663 -8.9805 -8.9805 -8.8890 -8.8890 -3.3050 -3.3050 -2.8244 -2.8244 0.6229 0.6229 0.6485 0.6485 0.6790 0.6790 0.7560 0.7560 0.9200 0.9200 1.0112 1.0112 1.0797 1.0797 1.1713 1.1713 1.1917 1.1917 1.2278 1.2278 3.8703 3.8703 4.9774 4.9774 6.2968 6.2968 6.3815 6.3815 6.5168 6.5168 7.3632 7.3632 9.5827 9.5827 10.5560 10.5560 10.8669 10.8669 11.3314 11.3314 k = 0.1977 0.1141 0.2905 ( 3878 PWs) bands (ev): -27.2177 -27.2177 -10.0682 -10.0682 -8.9818 -8.9818 -8.8930 -8.8930 -3.2850 -3.2850 -2.8020 -2.8020 0.6245 0.6245 0.6512 0.6512 0.6804 0.6804 0.7584 0.7584 0.9245 0.9245 1.0136 1.0136 1.0808 1.0808 1.1677 1.1677 1.1926 1.1926 1.2294 1.2294 3.8560 3.8560 4.8440 4.8440 6.2331 6.2331 6.3827 6.3827 6.4632 6.4632 7.3498 7.3498 9.5950 9.5950 10.4987 10.4987 10.8783 10.8783 11.2527 11.2527 k = 0.2093 0.1208 0.2905 ( 3874 PWs) bands (ev): -27.2173 -27.2173 -10.0702 -10.0702 -8.9834 -8.9834 -8.8969 -8.8969 -3.2641 -3.2641 -2.7791 -2.7791 0.6260 0.6260 0.6543 0.6543 0.6820 0.6820 0.7610 0.7610 0.9291 0.9291 1.0161 1.0161 1.0817 1.0817 1.1638 1.1638 1.1942 1.1942 1.2313 1.2313 3.8391 3.8391 4.7120 4.7120 6.1580 6.1580 6.3746 6.3746 6.4356 6.4356 7.3356 7.3356 9.6014 9.6014 10.4328 10.4328 10.8862 10.8862 11.1687 11.1687 k = 0.2209 0.1276 0.2905 ( 3882 PWs) bands (ev): -27.2168 -27.2168 -10.0723 -10.0723 -8.9852 -8.9852 -8.9005 -8.9005 -3.2426 -3.2426 -2.7557 -2.7557 0.6275 0.6275 0.6577 0.6577 0.6838 0.6838 0.7636 0.7636 0.9339 0.9339 1.0186 1.0186 1.0825 1.0825 1.1596 1.1596 1.1963 1.1963 1.2335 1.2335 3.8194 3.8194 4.5821 4.5821 6.0830 6.0830 6.3290 6.3290 6.4510 6.4510 7.3207 7.3207 9.6023 9.6023 10.3671 10.3671 10.8849 10.8849 11.0819 11.0819 k = 0.2326 0.1343 0.2905 ( 3882 PWs) bands (ev): -27.2163 -27.2163 -10.0744 -10.0744 -8.9873 -8.9873 -8.9039 -8.9039 -3.2203 -3.2203 -2.7319 -2.7319 0.6291 0.6291 0.6614 0.6614 0.6858 0.6858 0.7662 0.7662 0.9388 0.9388 1.0211 1.0211 1.0831 1.0831 1.1554 1.1554 1.1988 1.1988 1.2361 1.2361 3.7964 3.7964 4.4550 4.4550 6.0103 6.0103 6.2754 6.2754 6.4776 6.4776 7.3052 7.3052 9.5982 9.5982 10.3054 10.3054 10.8718 10.8718 10.9964 10.9964 k = 0.2442 0.1410 0.2905 ( 3878 PWs) bands (ev): -27.2158 -27.2158 -10.0766 -10.0766 -8.9897 -8.9897 -8.9070 -8.9070 -3.1975 -3.1975 -2.7080 -2.7080 0.6306 0.6306 0.6653 0.6653 0.6880 0.6880 0.7690 0.7690 0.9438 0.9438 1.0236 1.0236 1.0834 1.0834 1.1512 1.1512 1.2015 1.2015 1.2393 1.2393 3.7699 3.7699 4.3314 4.3314 5.9408 5.9408 6.2214 6.2214 6.5071 6.5071 7.2894 7.2894 9.5895 9.5895 10.2496 10.2496 10.8378 10.8378 10.9238 10.9238 k = 0.2558 0.1477 0.2905 ( 3874 PWs) bands (ev): -27.2154 -27.2154 -10.0788 -10.0788 -8.9923 -8.9923 -8.9097 -8.9097 -3.1743 -3.1743 -2.6839 -2.6839 0.6323 0.6323 0.6694 0.6694 0.6904 0.6904 0.7718 0.7718 0.9488 0.9488 1.0262 1.0262 1.0835 1.0835 1.1471 1.1471 1.2043 1.2043 1.2430 1.2430 3.7394 3.7394 4.2120 4.2120 5.8751 5.8751 6.1683 6.1683 6.5379 6.5379 7.2733 7.2733 9.5765 9.5765 10.2006 10.2006 10.7697 10.7697 10.8802 10.8802 k = 0.2674 0.1544 0.2905 ( 3874 PWs) bands (ev): -27.2149 -27.2149 -10.0811 -10.0811 -8.9952 -8.9952 -8.9122 -8.9122 -3.1506 -3.1506 -2.6600 -2.6600 0.6340 0.6340 0.6735 0.6735 0.6931 0.6931 0.7748 0.7748 0.9539 0.9539 1.0287 1.0287 1.0832 1.0832 1.1433 1.1433 1.2072 1.2072 1.2475 1.2475 3.7042 3.7042 4.0976 4.0976 5.8135 5.8135 6.1164 6.1164 6.5691 6.5691 7.2571 7.2571 9.5596 9.5596 10.1589 10.1589 10.6835 10.6835 10.8517 10.8517 k = 0.2791 0.1611 0.2905 ( 3868 PWs) bands (ev): -27.2144 -27.2144 -10.0834 -10.0834 -8.9983 -8.9983 -8.9143 -8.9143 -3.1268 -3.1268 -2.6362 -2.6362 0.6358 0.6358 0.6775 0.6775 0.6962 0.6962 0.7779 0.7779 0.9591 0.9591 1.0312 1.0312 1.0826 1.0826 1.1397 1.1397 1.2100 1.2100 1.2527 1.2527 3.6638 3.6638 3.9892 3.9892 5.7563 5.7563 6.0662 6.0662 6.6004 6.6004 7.2410 7.2410 9.5395 9.5395 10.1243 10.1243 10.5934 10.5934 10.8261 10.8261 k = 0.2907 0.1678 0.2905 ( 3856 PWs) bands (ev): -27.2139 -27.2139 -10.0856 -10.0856 -9.0016 -9.0016 -8.9160 -8.9160 -3.1028 -3.1028 -2.6127 -2.6127 0.6378 0.6378 0.6812 0.6812 0.6998 0.6998 0.7812 0.7812 0.9642 0.9642 1.0337 1.0337 1.0816 1.0816 1.1365 1.1365 1.2127 1.2127 1.2587 1.2587 3.6169 3.6169 3.8883 3.8883 5.7035 5.7035 6.0177 6.0177 6.6314 6.6314 7.2251 7.2251 9.5167 9.5167 10.0966 10.0966 10.5036 10.5036 10.8012 10.8012 k = 0.3023 0.1745 0.2905 ( 3856 PWs) bands (ev): -27.2135 -27.2135 -10.0879 -10.0879 -9.0050 -9.0050 -8.9175 -8.9175 -3.0788 -3.0788 -2.5897 -2.5897 0.6400 0.6400 0.6845 0.6845 0.7039 0.7039 0.7847 0.7847 0.9693 0.9693 1.0360 1.0360 1.0804 1.0804 1.1336 1.1336 1.2152 1.2152 1.2652 1.2652 3.5627 3.5627 3.7964 3.7964 5.6552 5.6552 5.9712 5.9712 6.6619 6.6619 7.2095 7.2095 9.4919 9.4919 10.0750 10.0750 10.4160 10.4160 10.7765 10.7765 k = 0.3140 0.1813 0.2905 ( 3856 PWs) bands (ev): -27.2130 -27.2130 -10.0901 -10.0901 -9.0085 -9.0085 -8.9187 -8.9187 -3.0549 -3.0549 -2.5673 -2.5673 0.6422 0.6422 0.6873 0.6873 0.7084 0.7084 0.7885 0.7885 0.9743 0.9743 1.0383 1.0383 1.0789 1.0789 1.1311 1.1311 1.2177 1.2177 1.2724 1.2724 3.5006 3.5006 3.7144 3.7144 5.6114 5.6114 5.9267 5.9267 6.6914 6.6914 7.1944 7.1944 9.4657 9.4657 10.0583 10.0583 10.3319 10.3319 10.7523 10.7523 k = 0.3256 0.1880 0.2905 ( 3852 PWs) bands (ev): -27.2126 -27.2126 -10.0923 -10.0923 -9.0121 -9.0121 -8.9197 -8.9197 -3.0313 -3.0313 -2.5455 -2.5455 0.6446 0.6446 0.6896 0.6896 0.7133 0.7133 0.7926 0.7926 0.9791 0.9791 1.0405 1.0405 1.0774 1.0774 1.1291 1.1291 1.2200 1.2200 1.2799 1.2799 3.4317 3.4317 3.6419 3.6419 5.5719 5.5719 5.8844 5.8844 6.7199 6.7199 7.1800 7.1800 9.4387 9.4387 10.0449 10.0449 10.2531 10.2531 10.7288 10.7288 k = 0.3372 0.1947 0.2905 ( 3860 PWs) bands (ev): -27.2122 -27.2122 -10.0944 -10.0944 -9.0156 -9.0156 -8.9204 -8.9204 -3.0082 -3.0082 -2.5247 -2.5247 0.6471 0.6471 0.6916 0.6916 0.7183 0.7183 0.7972 0.7972 0.9837 0.9837 1.0424 1.0424 1.0758 1.0758 1.1275 1.1275 1.2224 1.2224 1.2875 1.2875 3.3588 3.3588 3.5768 3.5768 5.5366 5.5366 5.8443 5.8443 6.7472 6.7472 7.1665 7.1665 9.4113 9.4113 10.0315 10.0315 10.1830 10.1830 10.7065 10.7065 k = 0.3488 0.2014 0.2905 ( 3848 PWs) bands (ev): -27.2118 -27.2118 -10.0965 -10.0965 -9.0191 -9.0191 -8.9210 -8.9210 -2.9857 -2.9857 -2.5047 -2.5047 0.6498 0.6498 0.6932 0.6932 0.7233 0.7233 0.8022 0.8022 0.9880 0.9880 1.0440 1.0440 1.0746 1.0746 1.1264 1.1264 1.2248 1.2248 1.2951 1.2951 3.2850 3.2850 3.5168 3.5168 5.5052 5.5052 5.8067 5.8067 6.7729 6.7729 7.1539 7.1539 9.3839 9.3839 10.0106 10.0106 10.1288 10.1288 10.6854 10.6854 k = 0.3605 0.2081 0.2905 ( 3840 PWs) bands (ev): -27.2114 -27.2114 -10.0985 -10.0985 -9.0225 -9.0225 -8.9214 -8.9214 -2.9639 -2.9639 -2.4859 -2.4859 0.6525 0.6525 0.6946 0.6946 0.7281 0.7281 0.8077 0.8077 0.9919 0.9919 1.0450 1.0450 1.0739 1.0739 1.1258 1.1258 1.2272 1.2272 1.3023 1.3023 3.2131 3.2131 3.4600 3.4600 5.4776 5.4776 5.7715 5.7715 6.7970 6.7970 7.1425 7.1425 9.3564 9.3564 9.9731 9.9731 10.0996 10.0996 10.6658 10.6658 k = 0.3721 0.2148 0.2905 ( 3848 PWs) bands (ev): -27.2110 -27.2110 -10.1004 -10.1004 -9.0257 -9.0257 -8.9217 -8.9217 -2.9430 -2.9430 -2.4682 -2.4682 0.6553 0.6553 0.6956 0.6956 0.7326 0.7326 0.8136 0.8136 0.9954 0.9954 1.0452 1.0452 1.0738 1.0738 1.1258 1.1258 1.2298 1.2298 1.3089 1.3089 3.1449 3.1449 3.4054 3.4054 5.4534 5.4534 5.7389 5.7389 6.8191 6.8191 7.1323 7.1323 9.3291 9.3291 9.9237 9.9237 10.0907 10.0907 10.6480 10.6480 k = 0.3837 0.2215 0.2905 ( 3848 PWs) bands (ev): -27.2107 -27.2107 -10.1021 -10.1021 -9.0288 -9.0288 -8.9219 -8.9219 -2.9232 -2.9232 -2.4518 -2.4518 0.6582 0.6582 0.6963 0.6963 0.7367 0.7367 0.8199 0.8199 0.9984 0.9984 1.0447 1.0447 1.0745 1.0745 1.1264 1.1264 1.2327 1.2327 1.3147 1.3147 3.0816 3.0816 3.3527 3.3527 5.4323 5.4323 5.7089 5.7089 6.8392 6.8392 7.1236 7.1236 9.3021 9.3021 9.8726 9.8726 10.0917 10.0917 10.6319 10.6319 k = 0.3953 0.2283 0.2905 ( 3850 PWs) bands (ev): -27.2104 -27.2104 -10.1038 -10.1038 -9.0317 -9.0317 -8.9220 -8.9220 -2.9047 -2.9047 -2.4367 -2.4367 0.6611 0.6611 0.6968 0.6968 0.7404 0.7404 0.8266 0.8266 1.0010 1.0010 1.0434 1.0434 1.0759 1.0759 1.1277 1.1277 1.2358 1.2358 1.3193 1.3193 3.0242 3.0242 3.3019 3.3019 5.4141 5.4141 5.6816 5.6816 6.8571 6.8571 7.1165 7.1165 9.2754 9.2754 9.8246 9.8246 10.0973 10.0973 10.6177 10.6177 k = 0.4070 0.2350 0.2905 ( 3846 PWs) bands (ev): -27.2101 -27.2101 -10.1053 -10.1053 -9.0343 -9.0343 -8.9221 -8.9221 -2.8876 -2.8876 -2.4230 -2.4230 0.6639 0.6639 0.6971 0.6971 0.7437 0.7437 0.8334 0.8334 1.0031 1.0031 1.0416 1.0416 1.0777 1.0777 1.1296 1.1296 1.2394 1.2394 1.3226 1.3226 2.9732 2.9732 3.2534 3.2534 5.3985 5.3985 5.6571 5.6571 6.8725 6.8725 7.1111 7.1111 9.2494 9.2494 9.7816 9.7816 10.1053 10.1053 10.6055 10.6055 k = 0.4186 0.2417 0.2905 ( 3850 PWs) bands (ev): -27.2099 -27.2099 -10.1066 -10.1066 -9.0367 -9.0367 -8.9221 -8.9221 -2.8721 -2.8721 -2.4108 -2.4108 0.6667 0.6667 0.6971 0.6971 0.7465 0.7465 0.8403 0.8403 1.0047 1.0047 1.0394 1.0394 1.0795 1.0795 1.1322 1.1322 1.2434 1.2434 1.3243 1.3243 2.9290 2.9290 3.2076 3.2076 5.3853 5.3853 5.6354 5.6354 6.8855 6.8855 7.1073 7.1073 9.2244 9.2244 9.7442 9.7442 10.1142 10.1142 10.5953 10.5953 k = 0.4302 0.2484 0.2905 ( 3844 PWs) bands (ev): -27.2096 -27.2096 -10.1078 -10.1078 -9.0388 -9.0388 -8.9221 -8.9221 -2.8582 -2.8582 -2.4002 -2.4002 0.6695 0.6695 0.6968 0.6968 0.7490 0.7490 0.8469 0.8469 1.0060 1.0060 1.0370 1.0370 1.0812 1.0812 1.1353 1.1353 1.2481 1.2481 1.3243 1.3243 2.8918 2.8918 3.1652 3.1652 5.3743 5.3743 5.6165 5.6165 6.8960 6.8960 7.1050 7.1050 9.2009 9.2009 9.7126 9.7126 10.1234 10.1234 10.5869 10.5869 k = 0.4419 0.2551 0.2905 ( 3844 PWs) bands (ev): -27.2094 -27.2094 -10.1089 -10.1089 -9.0406 -9.0406 -8.9221 -8.9221 -2.8463 -2.8463 -2.3911 -2.3911 0.6721 0.6721 0.6964 0.6964 0.7509 0.7509 0.8531 0.8531 1.0070 1.0070 1.0347 1.0347 1.0827 1.0827 1.1386 1.1386 1.2534 1.2534 1.3226 1.3226 2.8615 2.8615 3.1269 3.1269 5.3652 5.3652 5.6004 5.6004 6.9043 6.9043 7.1041 7.1041 9.1795 9.1795 9.6866 9.6866 10.1321 10.1321 10.5804 10.5804 k = 0.4535 0.2618 0.2905 ( 3832 PWs) bands (ev): -27.2093 -27.2093 -10.1097 -10.1097 -9.0421 -9.0421 -8.9221 -8.9221 -2.8363 -2.8363 -2.3836 -2.3836 0.6745 0.6745 0.6958 0.6958 0.7526 0.7526 0.8587 0.8587 1.0077 1.0077 1.0325 1.0325 1.0839 1.0839 1.1419 1.1419 1.2594 1.2594 1.3192 1.3192 2.8379 2.8379 3.0935 3.0935 5.3580 5.3580 5.5873 5.5873 6.9104 6.9104 7.1041 7.1041 9.1610 9.1610 9.6659 9.6659 10.1398 10.1398 10.5755 10.5755 k = 0.4651 0.2685 0.2905 ( 3832 PWs) bands (ev): -27.2092 -27.2092 -10.1104 -10.1104 -9.0432 -9.0432 -8.9220 -8.9220 -2.8285 -2.8285 -2.3778 -2.3778 0.6766 0.6766 0.6951 0.6951 0.7538 0.7538 0.8632 0.8632 1.0082 1.0082 1.0307 1.0307 1.0847 1.0847 1.1449 1.1449 1.2659 1.2659 1.3144 1.3144 2.8206 2.8206 3.0661 3.0661 5.3525 5.3525 5.5771 5.5771 6.9148 6.9148 7.1046 7.1046 9.1458 9.1458 9.6502 9.6502 10.1462 10.1462 10.5720 10.5720 k = 0.4767 0.2752 0.2905 ( 3824 PWs) bands (ev): -27.2091 -27.2091 -10.1109 -10.1109 -9.0441 -9.0441 -8.9220 -8.9220 -2.8228 -2.8228 -2.3736 -2.3736 0.6783 0.6783 0.6944 0.6944 0.7547 0.7547 0.8667 0.8667 1.0086 1.0086 1.0293 1.0293 1.0853 1.0853 1.1472 1.1472 1.2729 1.2729 1.3086 1.3086 2.8089 2.8089 3.0456 3.0456 5.3487 5.3487 5.5698 5.5698 6.9176 6.9176 7.1054 7.1054 9.1345 9.1345 9.6393 9.6393 10.1509 10.1509 10.5697 10.5697 k = 0.4884 0.2820 0.2905 ( 3824 PWs) bands (ev): -27.2090 -27.2090 -10.1112 -10.1112 -9.0446 -9.0446 -8.9220 -8.9220 -2.8193 -2.8193 -2.3711 -2.3711 0.6795 0.6795 0.6939 0.6939 0.7552 0.7552 0.8689 0.8689 1.0087 1.0087 1.0283 1.0283 1.0857 1.0857 1.1487 1.1487 1.2795 1.2795 1.3027 1.3027 2.8022 2.8022 3.0328 3.0328 5.3464 5.3464 5.5654 5.5654 6.9192 6.9192 7.1059 7.1059 9.1276 9.1276 9.6328 9.6328 10.1538 10.1538 10.5684 10.5684 k = 0.5000 0.2887 0.2905 ( 3824 PWs) bands (ev): -27.2090 -27.2090 -10.1113 -10.1113 -9.0447 -9.0447 -8.9220 -8.9220 -2.8182 -2.8182 -2.3702 -2.3702 0.6799 0.6799 0.6937 0.6937 0.7553 0.7553 0.8696 0.8696 1.0088 1.0088 1.0280 1.0280 1.0858 1.0858 1.1493 1.1493 1.2828 1.2828 1.2996 1.2996 2.8001 2.8001 3.0285 3.0285 5.3456 5.3456 5.5639 5.5639 6.9198 6.9198 7.1062 7.1062 9.1252 9.1252 9.6307 9.6307 10.1548 10.1548 10.5680 10.5680 k = 0.5000 0.2887 0.2905 ( 3824 PWs) bands (ev): -27.2090 -27.2090 -10.1113 -10.1113 -9.0447 -9.0447 -8.9220 -8.9220 -2.8182 -2.8182 -2.3702 -2.3702 0.6799 0.6799 0.6937 0.6937 0.7553 0.7553 0.8696 0.8696 1.0088 1.0088 1.0280 1.0280 1.0858 1.0858 1.1493 1.1493 1.2828 1.2828 1.2996 1.2996 2.8001 2.8001 3.0285 3.0285 5.3456 5.3456 5.5639 5.5639 6.9198 6.9198 7.1062 7.1062 9.1252 9.1252 9.6307 9.6307 10.1548 10.1548 10.5680 10.5680 k = 0.4933 0.3002 0.2905 ( 3820 PWs) bands (ev): -27.2090 -27.2090 -10.1113 -10.1113 -9.0447 -9.0447 -8.9221 -8.9221 -2.8175 -2.8175 -2.3704 -2.3704 0.6800 0.6800 0.6937 0.6937 0.7552 0.7552 0.8696 0.8696 1.0088 1.0088 1.0282 1.0282 1.0858 1.0858 1.1494 1.1494 1.2823 1.2823 1.3002 1.3002 2.8008 2.8008 3.0291 3.0291 5.3464 5.3464 5.5583 5.5583 6.9151 6.9151 7.0993 7.0993 9.1295 9.1295 9.6400 9.6400 10.1651 10.1651 10.5659 10.5659 k = 0.4867 0.3118 0.2905 ( 3816 PWs) bands (ev): -27.2090 -27.2090 -10.1113 -10.1113 -9.0445 -9.0445 -8.9226 -8.9226 -2.8155 -2.8155 -2.3709 -2.3709 0.6805 0.6805 0.6938 0.6938 0.7550 0.7550 0.8696 0.8696 1.0089 1.0089 1.0286 1.0286 1.0858 1.0858 1.1499 1.1499 1.2810 1.2810 1.3019 1.3019 2.8028 2.8028 3.0307 3.0307 5.3488 5.3488 5.5418 5.5418 6.9005 6.9005 7.0798 7.0798 9.1422 9.1422 9.6675 9.6675 10.1957 10.1957 10.5597 10.5597 k = 0.4800 0.3233 0.2905 ( 3824 PWs) bands (ev): -27.2090 -27.2090 -10.1114 -10.1114 -9.0441 -9.0441 -8.9235 -8.9235 -2.8122 -2.8122 -2.3717 -2.3717 0.6813 0.6813 0.6939 0.6939 0.7546 0.7546 0.8696 0.8696 1.0090 1.0090 1.0293 1.0293 1.0857 1.0857 1.1506 1.1506 1.2791 1.2791 1.3043 1.3043 2.8061 2.8061 3.0334 3.0334 5.3523 5.3523 5.5154 5.5154 6.8743 6.8743 7.0512 7.0512 9.1621 9.1621 9.7128 9.7128 10.2461 10.2461 10.5497 10.5497 k = 0.4733 0.3349 0.2905 ( 3836 PWs) bands (ev): -27.2089 -27.2089 -10.1114 -10.1114 -9.0436 -9.0436 -8.9246 -8.9246 -2.8076 -2.8076 -2.3729 -2.3729 0.6824 0.6824 0.6941 0.6941 0.7539 0.7539 0.8695 0.8695 1.0092 1.0092 1.0302 1.0302 1.0857 1.0857 1.1515 1.1515 1.2771 1.2771 1.3072 1.3072 2.8108 2.8108 3.0372 3.0372 5.3553 5.3553 5.4816 5.4816 6.8343 6.8343 7.0179 7.0179 9.1880 9.1880 9.7750 9.7750 10.3151 10.3151 10.5362 10.5362 k = 0.4667 0.3464 0.2905 ( 3842 PWs) bands (ev): -27.2089 -27.2089 -10.1115 -10.1115 -9.0430 -9.0430 -8.9260 -8.9260 -2.8016 -2.8016 -2.3744 -2.3744 0.6839 0.6839 0.6943 0.6943 0.7532 0.7532 0.8696 0.8696 1.0096 1.0096 1.0312 1.0312 1.0856 1.0856 1.1525 1.1525 1.2749 1.2749 1.3105 1.3105 2.8167 2.8167 3.0418 3.0418 5.3530 5.3530 5.4462 5.4462 6.7794 6.7794 6.9837 6.9837 9.2186 9.2186 9.8529 9.8529 10.4012 10.4012 10.5198 10.5198 k = 0.4600 0.3580 0.2905 ( 3846 PWs) bands (ev): -27.2088 -27.2088 -10.1116 -10.1116 -9.0423 -9.0423 -8.9277 -8.9277 -2.7945 -2.7945 -2.3763 -2.3763 0.6855 0.6855 0.6945 0.6945 0.7523 0.7523 0.8697 0.8697 1.0101 1.0101 1.0324 1.0324 1.0856 1.0856 1.1536 1.1536 1.2729 1.2729 1.3141 1.3141 2.8238 2.8238 3.0474 3.0474 5.3319 5.3319 5.4242 5.4242 6.7113 6.7113 6.9499 6.9499 9.2529 9.2529 9.9453 9.9453 10.4978 10.4978 10.5057 10.5057 k = 0.4533 0.3695 0.2905 ( 3842 PWs) bands (ev): -27.2087 -27.2087 -10.1117 -10.1117 -9.0414 -9.0414 -8.9297 -8.9297 -2.7861 -2.7861 -2.3786 -2.3786 0.6874 0.6874 0.6949 0.6949 0.7514 0.7514 0.8699 0.8699 1.0108 1.0108 1.0337 1.0337 1.0855 1.0855 1.1547 1.1547 1.2710 1.2710 1.3181 1.3181 2.8322 2.8322 3.0537 3.0537 5.2855 5.2855 5.4230 5.4230 6.6331 6.6331 6.9161 6.9161 9.2902 9.2902 10.0508 10.0508 10.4793 10.4793 10.6180 10.6180 k = 0.4467 0.3811 0.2905 ( 3826 PWs) bands (ev): -27.2087 -27.2087 -10.1118 -10.1118 -9.0404 -9.0404 -8.9319 -8.9319 -2.7766 -2.7766 -2.3813 -2.3813 0.6896 0.6896 0.6953 0.6953 0.7504 0.7504 0.8703 0.8703 1.0116 1.0116 1.0350 1.0350 1.0855 1.0855 1.1556 1.1556 1.2692 1.2692 1.3223 1.3223 2.8416 2.8416 3.0607 3.0607 5.2254 5.2254 5.4324 5.4324 6.5484 6.5484 6.8816 6.8816 9.3300 9.3300 10.1680 10.1680 10.4566 10.4566 10.7443 10.7443 k = 0.4400 0.3926 0.2905 ( 3834 PWs) bands (ev): -27.2086 -27.2086 -10.1120 -10.1120 -9.0394 -9.0394 -8.9343 -8.9343 -2.7660 -2.7660 -2.3844 -2.3844 0.6918 0.6918 0.6958 0.6958 0.7492 0.7492 0.8708 0.8708 1.0125 1.0125 1.0365 1.0365 1.0854 1.0854 1.1563 1.1563 1.2677 1.2677 1.3267 1.3267 2.8521 2.8521 3.0681 3.0681 5.1590 5.1590 5.4460 5.4460 6.4601 6.4601 6.8456 6.8456 9.3719 9.3719 10.2955 10.2955 10.4326 10.4326 10.8801 10.8801 k = 0.4333 0.4041 0.2905 ( 3842 PWs) bands (ev): -27.2085 -27.2085 -10.1121 -10.1121 -9.0382 -9.0382 -8.9369 -8.9369 -2.7543 -2.7543 -2.3880 -2.3880 0.6939 0.6939 0.6965 0.6965 0.7480 0.7480 0.8714 0.8714 1.0135 1.0135 1.0380 1.0380 1.0853 1.0853 1.1567 1.1567 1.2663 1.2663 1.3315 1.3315 2.8635 2.8635 3.0759 3.0759 5.0892 5.0892 5.4617 5.4617 6.3709 6.3709 6.8078 6.8078 9.4159 9.4159 10.4076 10.4076 10.4322 10.4322 11.0233 11.0233 k = 0.4267 0.4157 0.2905 ( 3846 PWs) bands (ev): -27.2084 -27.2084 -10.1123 -10.1123 -9.0370 -9.0370 -8.9396 -8.9396 -2.7417 -2.7417 -2.3921 -2.3921 0.6954 0.6954 0.6980 0.6980 0.7468 0.7468 0.8723 0.8723 1.0145 1.0145 1.0397 1.0397 1.0851 1.0851 1.1567 1.1567 1.2652 1.2652 1.3364 1.3364 2.8758 2.8758 3.0837 3.0837 5.0180 5.0180 5.4782 5.4782 6.2833 6.2833 6.7683 6.7683 9.4617 9.4617 10.3823 10.3823 10.5763 10.5763 11.1720 11.1720 k = 0.4200 0.4272 0.2905 ( 3842 PWs) bands (ev): -27.2083 -27.2083 -10.1125 -10.1125 -9.0357 -9.0357 -8.9425 -8.9425 -2.7282 -2.7282 -2.3967 -2.3967 0.6961 0.6961 0.7003 0.7003 0.7457 0.7457 0.8733 0.8733 1.0155 1.0155 1.0416 1.0416 1.0850 1.0850 1.1564 1.1564 1.2644 1.2644 1.3416 1.3416 2.8888 2.8888 3.0914 3.0914 4.9466 4.9466 5.4943 5.4943 6.1995 6.1995 6.7272 6.7272 9.5092 9.5092 10.3566 10.3566 10.7271 10.7271 11.3244 11.3244 k = 0.4133 0.4388 0.2905 ( 3846 PWs) bands (ev): -27.2082 -27.2082 -10.1127 -10.1127 -9.0344 -9.0344 -8.9453 -8.9453 -2.7139 -2.7139 -2.4019 -2.4019 0.6967 0.6967 0.7029 0.7029 0.7445 0.7445 0.8744 0.8744 1.0163 1.0163 1.0438 1.0438 1.0848 1.0848 1.1557 1.1557 1.2638 1.2638 1.3469 1.3469 2.9024 2.9024 3.0988 3.0988 4.8763 4.8763 5.5086 5.5086 6.1221 6.1221 6.6845 6.6845 9.5581 9.5581 10.3308 10.3308 10.8832 10.8832 11.4785 11.4785 k = 0.4067 0.4503 0.2905 ( 3842 PWs) bands (ev): -27.2081 -27.2081 -10.1130 -10.1130 -9.0330 -9.0330 -8.9482 -8.9482 -2.6988 -2.6988 -2.4076 -2.4076 0.6972 0.6972 0.7056 0.7056 0.7433 0.7433 0.8758 0.8758 1.0171 1.0171 1.0462 1.0462 1.0846 1.0846 1.1546 1.1546 1.2633 1.2633 1.3523 1.3523 2.9164 2.9164 3.1055 3.1055 4.8081 4.8081 5.5189 5.5189 6.0542 6.0542 6.6406 6.6406 9.6081 9.6081 10.3051 10.3051 11.0436 11.0436 11.6323 11.6323 k = 0.4000 0.4619 0.2905 ( 3854 PWs) bands (ev): -27.2080 -27.2080 -10.1132 -10.1132 -9.0317 -9.0317 -8.9511 -8.9511 -2.6832 -2.6832 -2.4140 -2.4140 0.6976 0.6976 0.7082 0.7082 0.7422 0.7422 0.8772 0.8772 1.0176 1.0176 1.0488 1.0488 1.0843 1.0843 1.1532 1.1532 1.2630 1.2630 1.3577 1.3577 2.9308 2.9308 3.1114 3.1114 4.7428 4.7428 5.5226 5.5226 5.9992 5.9992 6.5956 6.5956 9.6588 9.6588 10.2796 10.2796 11.2070 11.2070 11.7833 11.7833 k = 0.3933 0.4734 0.2905 ( 3854 PWs) bands (ev): -27.2079 -27.2079 -10.1134 -10.1134 -9.0304 -9.0304 -8.9539 -8.9539 -2.6670 -2.6670 -2.4210 -2.4210 0.6980 0.6980 0.7109 0.7109 0.7411 0.7411 0.8787 0.8787 1.0180 1.0180 1.0517 1.0517 1.0840 1.0840 1.1516 1.1516 1.2629 1.2629 1.3629 1.3629 2.9452 2.9452 3.1160 3.1160 4.6814 4.6814 5.5172 5.5172 5.9605 5.9605 6.5499 6.5499 9.7097 9.7097 10.2545 10.2545 11.3724 11.3724 11.9287 11.9287 k = 0.3867 0.4850 0.2905 ( 3842 PWs) bands (ev): -27.2078 -27.2078 -10.1136 -10.1136 -9.0291 -9.0291 -8.9565 -8.9565 -2.6504 -2.6504 -2.4286 -2.4286 0.6984 0.6984 0.7134 0.7134 0.7401 0.7401 0.8804 0.8804 1.0182 1.0182 1.0548 1.0548 1.0837 1.0837 1.1499 1.1499 1.2630 1.2630 1.3679 1.3679 2.9597 2.9597 3.1192 3.1192 4.6245 4.6245 5.5015 5.5015 5.9398 5.9398 6.5037 6.5037 9.7603 9.7603 10.2300 10.2300 11.5386 11.5386 12.0647 12.0647 k = 0.3800 0.4965 0.2905 ( 3842 PWs) bands (ev): -27.2077 -27.2077 -10.1139 -10.1139 -9.0280 -9.0280 -8.9590 -8.9590 -2.6336 -2.6336 -2.4370 -2.4370 0.6988 0.6988 0.7158 0.7158 0.7392 0.7392 0.8820 0.8820 1.0182 1.0182 1.0580 1.0580 1.0834 1.0834 1.1481 1.1481 1.2631 1.2631 1.3726 1.3726 2.9739 2.9739 3.1207 3.1207 4.5729 4.5729 5.4770 5.4770 5.9362 5.9362 6.4573 6.4573 9.8099 9.8099 10.2060 10.2060 11.7044 11.7044 12.1867 12.1867 k = 0.3733 0.5081 0.2905 ( 3846 PWs) bands (ev): -27.2076 -27.2076 -10.1141 -10.1141 -9.0269 -9.0269 -8.9612 -8.9612 -2.6166 -2.6166 -2.4462 -2.4462 0.6991 0.6991 0.7180 0.7180 0.7383 0.7383 0.8836 0.8836 1.0181 1.0181 1.0612 1.0612 1.0829 1.0829 1.1462 1.1462 1.2633 1.2633 1.3768 1.3768 2.9877 2.9877 3.1204 3.1204 4.5270 4.5270 5.4475 5.4475 5.9466 5.9466 6.4108 6.4108 9.8577 9.8577 10.1828 10.1828 11.8685 11.8685 12.2890 12.2890 k = 0.3667 0.5196 0.2905 ( 3842 PWs) bands (ev): -27.2076 -27.2076 -10.1143 -10.1143 -9.0260 -9.0260 -8.9631 -8.9631 -2.5997 -2.5997 -2.4561 -2.4561 0.6994 0.6994 0.7201 0.7201 0.7376 0.7376 0.8851 0.8851 1.0179 1.0179 1.0643 1.0643 1.0825 1.0825 1.1445 1.1445 1.2636 1.2636 1.3805 1.3805 3.0010 3.0010 3.1181 3.1181 4.4876 4.4876 5.4170 5.4170 5.9671 5.9671 6.3646 6.3646 9.9028 9.9028 10.1604 10.1604 12.0293 12.0293 12.3663 12.3663 k = 0.3600 0.5312 0.2905 ( 3836 PWs) bands (ev): -27.2075 -27.2075 -10.1145 -10.1145 -9.0253 -9.0253 -8.9648 -8.9648 -2.5828 -2.5828 -2.4668 -2.4668 0.6997 0.6997 0.7219 0.7219 0.7369 0.7369 0.8865 0.8865 1.0176 1.0176 1.0673 1.0673 1.0820 1.0820 1.1430 1.1430 1.2640 1.2640 1.3835 1.3835 3.0136 3.0136 3.1139 3.1139 4.4549 4.4549 5.3888 5.3888 5.9947 5.9947 6.3190 6.3190 9.9444 9.9444 10.1390 10.1390 12.1850 12.1850 12.4169 12.4169 k = 0.3533 0.5427 0.2905 ( 3834 PWs) bands (ev): -27.2074 -27.2074 -10.1146 -10.1146 -9.0247 -9.0247 -8.9661 -8.9661 -2.5662 -2.5662 -2.4782 -2.4782 0.7000 0.7000 0.7233 0.7233 0.7364 0.7364 0.8877 0.8877 1.0174 1.0174 1.0700 1.0700 1.0814 1.0814 1.1418 1.1418 1.2644 1.2644 1.3859 1.3859 3.0253 3.0253 3.1080 3.1080 4.4293 4.4293 5.3650 5.3650 6.0273 6.0273 6.2740 6.2740 9.9815 9.9815 10.1188 10.1188 12.3333 12.3333 12.4449 12.4449 k = 0.3467 0.5543 0.2905 ( 3834 PWs) bands (ev): -27.2074 -27.2074 -10.1148 -10.1148 -9.0243 -9.0243 -8.9670 -8.9670 -2.5502 -2.5502 -2.4905 -2.4905 0.7001 0.7001 0.7244 0.7244 0.7360 0.7360 0.8886 0.8886 1.0171 1.0171 1.0722 1.0722 1.0807 1.0807 1.1409 1.1409 1.2648 1.2648 1.3875 1.3875 3.0357 3.0357 3.1012 3.1012 4.4111 4.4111 5.3473 5.3473 6.0633 6.0633 6.2301 6.2301 10.0129 10.0129 10.1001 10.1001 12.4564 12.4564 12.4726 12.4726 k = 0.3400 0.5658 0.2905 ( 3834 PWs) bands (ev): -27.2074 -27.2074 -10.1148 -10.1148 -9.0241 -9.0241 -8.9675 -8.9675 -2.5350 -2.5350 -2.5032 -2.5032 0.7002 0.7002 0.7251 0.7251 0.7357 0.7357 0.8892 0.8892 1.0169 1.0169 1.0737 1.0737 1.0802 1.0802 1.1403 1.1403 1.2650 1.2650 1.3885 1.3885 3.0438 3.0438 3.0948 3.0948 4.4001 4.4001 5.3364 5.3364 6.1012 6.1012 6.1879 6.1879 10.0369 10.0369 10.0841 10.0841 12.4634 12.4634 12.5916 12.5916 k = 0.3333 0.5774 0.2905 ( 3834 PWs) bands (ev): -27.2074 -27.2074 -10.1149 -10.1149 -9.0240 -9.0240 -8.9677 -8.9677 -2.5250 -2.5250 -2.5124 -2.5124 0.7003 0.7003 0.7253 0.7253 0.7357 0.7357 0.8894 0.8894 1.0168 1.0168 1.0743 1.0743 1.0800 1.0800 1.1401 1.1401 1.2651 1.2651 1.3888 1.3888 3.0471 3.0471 3.0919 3.0919 4.3965 4.3965 5.3327 5.3327 6.1305 6.1305 6.1572 6.1572 10.0473 10.0473 10.0763 10.0763 12.4654 12.4654 12.6605 12.6605 k = 0.3333 0.5774 0.2905 ( 3834 PWs) bands (ev): -27.2074 -27.2074 -10.1149 -10.1149 -9.0240 -9.0240 -8.9677 -8.9677 -2.5250 -2.5250 -2.5124 -2.5124 0.7003 0.7003 0.7253 0.7253 0.7357 0.7357 0.8894 0.8894 1.0168 1.0168 1.0743 1.0743 1.0800 1.0800 1.1401 1.1401 1.2651 1.2651 1.3888 1.3888 3.0471 3.0471 3.0919 3.0919 4.3965 4.3965 5.3327 5.3327 6.1305 6.1305 6.1572 6.1572 10.0473 10.0473 10.0763 10.0763 12.4654 12.4654 12.6605 12.6605 k = 0.3267 0.5658 0.2905 ( 3834 PWs) bands (ev): -27.2074 -27.2074 -10.1148 -10.1148 -9.0241 -9.0241 -8.9675 -8.9675 -2.5351 -2.5351 -2.5032 -2.5032 0.7002 0.7002 0.7251 0.7251 0.7357 0.7357 0.8892 0.8892 1.0169 1.0169 1.0738 1.0738 1.0802 1.0802 1.1403 1.1403 1.2650 1.2650 1.3885 1.3885 3.0437 3.0437 3.0952 3.0952 4.4001 4.4001 5.3364 5.3364 6.1012 6.1012 6.1878 6.1878 10.0399 10.0399 10.0810 10.0810 12.4618 12.4618 12.6263 12.6263 k = 0.3200 0.5543 0.2905 ( 3850 PWs) bands (ev): -27.2074 -27.2074 -10.1147 -10.1147 -9.0242 -9.0242 -8.9671 -8.9671 -2.5505 -2.5505 -2.4905 -2.4905 0.7000 0.7000 0.7245 0.7245 0.7357 0.7357 0.8885 0.8885 1.0172 1.0172 1.0724 1.0724 1.0805 1.0805 1.1407 1.1407 1.2644 1.2644 1.3877 1.3877 3.0355 3.0355 3.1037 3.1037 4.4105 4.4105 5.3474 5.3474 6.0632 6.0632 6.2292 6.2292 10.0273 10.0273 10.0855 10.0855 12.4434 12.4434 12.5819 12.5819 k = 0.3133 0.5427 0.2905 ( 3846 PWs) bands (ev): -27.2074 -27.2074 -10.1146 -10.1146 -9.0244 -9.0244 -8.9663 -8.9663 -2.5673 -2.5673 -2.4786 -2.4786 0.6998 0.6998 0.7237 0.7237 0.7357 0.7357 0.8872 0.8872 1.0177 1.0177 1.0704 1.0704 1.0808 1.0808 1.1412 1.1412 1.2634 1.2634 1.3866 1.3866 3.0256 3.0256 3.1152 3.1152 4.4275 4.4275 5.3654 5.3654 6.0263 6.0263 6.2714 6.2714 10.0149 10.0149 10.0849 10.0849 12.3988 12.3988 12.5409 12.5409 k = 0.3067 0.5312 0.2905 ( 3846 PWs) bands (ev): -27.2075 -27.2075 -10.1143 -10.1143 -9.0245 -9.0245 -8.9653 -8.9653 -2.5850 -2.5850 -2.4678 -2.4678 0.6994 0.6994 0.7227 0.7227 0.7355 0.7355 0.8854 0.8854 1.0184 1.0184 1.0681 1.0681 1.0810 1.0810 1.1418 1.1418 1.2618 1.2618 1.3851 1.3851 3.0161 3.0161 3.1289 3.1289 4.4507 4.4507 5.3901 5.3901 5.9910 5.9910 6.3137 6.3137 10.0036 10.0036 10.0789 10.0789 12.3316 12.3316 12.5012 12.5012 k = 0.3000 0.5196 0.2905 ( 3846 PWs) bands (ev): -27.2076 -27.2076 -10.1140 -10.1140 -9.0246 -9.0246 -8.9641 -8.9641 -2.6037 -2.6037 -2.4583 -2.4583 0.6989 0.6989 0.7216 0.7216 0.7351 0.7351 0.8831 0.8831 1.0193 1.0193 1.0653 1.0653 1.0811 1.0811 1.1423 1.1423 1.2596 1.2596 1.3834 1.3834 3.0083 3.0083 3.1443 3.1443 4.4797 4.4797 5.4212 5.4212 5.9576 5.9576 6.3554 6.3554 9.9937 9.9937 10.0681 10.0681 12.2529 12.2529 12.4624 12.4624 k = 0.2933 0.5081 0.2905 ( 3850 PWs) bands (ev): -27.2077 -27.2077 -10.1135 -10.1135 -9.0247 -9.0247 -8.9628 -8.9628 -2.6232 -2.6232 -2.4502 -2.4502 0.6981 0.6981 0.7203 0.7203 0.7345 0.7345 0.8802 0.8802 1.0205 1.0205 1.0622 1.0622 1.0810 1.0810 1.1426 1.1426 1.2567 1.2567 1.3815 1.3815 3.0030 3.0030 3.1615 3.1615 4.5140 4.5140 5.4581 5.4581 5.9263 5.9263 6.3961 6.3961 9.9853 9.9853 10.0534 10.0534 12.1694 12.1694 12.4254 12.4254 k = 0.2867 0.4965 0.2905 ( 3850 PWs) bands (ev): -27.2078 -27.2078 -10.1130 -10.1130 -9.0245 -9.0245 -8.9613 -8.9613 -2.6437 -2.6437 -2.4438 -2.4438 0.6972 0.6972 0.7189 0.7189 0.7336 0.7336 0.8767 0.8767 1.0218 1.0218 1.0588 1.0588 1.0809 1.0809 1.1427 1.1427 1.2533 1.2533 1.3793 1.3793 3.0012 3.0012 3.1806 3.1806 4.5534 4.5534 5.5003 5.5003 5.8973 5.8973 6.4355 6.4355 9.9785 9.9785 10.0359 10.0359 12.0844 12.0844 12.3909 12.3909 k = 0.2800 0.4850 0.2905 ( 3842 PWs) bands (ev): -27.2080 -27.2080 -10.1123 -10.1123 -9.0243 -9.0243 -8.9597 -8.9597 -2.6649 -2.6649 -2.4389 -2.4389 0.6962 0.6962 0.7174 0.7174 0.7326 0.7326 0.8728 0.8728 1.0234 1.0234 1.0552 1.0552 1.0807 1.0807 1.1425 1.1425 1.2494 1.2494 1.3769 1.3769 3.0036 3.0036 3.2015 3.2015 4.5973 4.5973 5.5473 5.5473 5.8707 5.8707 6.4731 6.4731 9.9731 9.9731 10.0168 10.0168 12.0000 12.0000 12.3592 12.3592 k = 0.2733 0.4734 0.2905 ( 3854 PWs) bands (ev): -27.2082 -27.2082 -10.1116 -10.1116 -9.0239 -9.0239 -8.9581 -8.9581 -2.6870 -2.6870 -2.4359 -2.4359 0.6948 0.6948 0.7157 0.7157 0.7312 0.7312 0.8683 0.8683 1.0249 1.0249 1.0513 1.0513 1.0805 1.0805 1.1420 1.1420 1.2452 1.2452 1.3738 1.3738 3.0108 3.0108 3.2242 3.2242 4.6455 4.6455 5.5984 5.5984 5.8469 5.8469 6.5086 6.5086 9.9683 9.9683 9.9981 9.9981 11.9172 11.9172 12.3307 12.3307 k = 0.2667 0.4619 0.2905 ( 3842 PWs) bands (ev): -27.2084 -27.2084 -10.1107 -10.1107 -9.0232 -9.0232 -8.9564 -8.9564 -2.7098 -2.7098 -2.4346 -2.4346 0.6933 0.6933 0.7139 0.7139 0.7297 0.7297 0.8635 0.8635 1.0265 1.0265 1.0476 1.0476 1.0801 1.0801 1.1412 1.1412 1.2410 1.2410 1.3703 1.3703 3.0232 3.0232 3.2488 3.2488 4.6976 4.6976 5.6527 5.6527 5.8264 5.8264 6.5416 6.5416 9.9608 9.9608 9.9843 9.9843 11.8368 11.8368 12.3055 12.3055 k = 0.2600 0.4503 0.2905 ( 3850 PWs) bands (ev): -27.2086 -27.2086 -10.1097 -10.1097 -9.0224 -9.0224 -8.9546 -8.9546 -2.7333 -2.7333 -2.4353 -2.4353 0.6915 0.6915 0.7119 0.7119 0.7279 0.7279 0.8582 0.8582 1.0275 1.0275 1.0441 1.0441 1.0797 1.0797 1.1402 1.1402 1.2367 1.2367 1.3660 1.3660 3.0415 3.0415 3.2750 3.2750 4.7533 4.7533 5.7079 5.7079 5.8113 5.8113 6.5717 6.5717 9.9466 9.9466 9.9802 9.9802 11.7594 11.7594 12.2837 12.2837 k = 0.2533 0.4388 0.2905 ( 3840 PWs) bands (ev): -27.2089 -27.2089 -10.1085 -10.1085 -9.0214 -9.0214 -8.9528 -8.9528 -2.7574 -2.7574 -2.4377 -2.4377 0.6895 0.6895 0.7097 0.7097 0.7261 0.7261 0.8527 0.8527 1.0274 1.0274 1.0418 1.0418 1.0791 1.0791 1.1389 1.1389 1.2328 1.2328 1.3610 1.3610 3.0658 3.0658 3.3029 3.3029 4.8123 4.8123 5.7518 5.7518 5.8134 5.8134 6.5986 6.5986 9.9300 9.9300 9.9824 9.9824 11.6856 11.6856 12.2649 12.2649 k = 0.2467 0.4272 0.2905 ( 3844 PWs) bands (ev): -27.2091 -27.2091 -10.1073 -10.1073 -9.0202 -9.0202 -8.9510 -8.9510 -2.7821 -2.7821 -2.4421 -2.4421 0.6873 0.6873 0.7073 0.7073 0.7242 0.7242 0.8470 0.8470 1.0254 1.0254 1.0411 1.0411 1.0783 1.0783 1.1376 1.1376 1.2291 1.2291 1.3552 1.3552 3.0963 3.0963 3.3323 3.3323 4.8743 4.8743 5.7594 5.7594 5.8575 5.8575 6.6221 6.6221 9.9145 9.9145 9.9882 9.9882 11.6158 11.6158 12.2469 12.2469 k = 0.2400 0.4157 0.2905 ( 3850 PWs) bands (ev): -27.2094 -27.2094 -10.1059 -10.1059 -9.0187 -9.0187 -8.9491 -8.9491 -2.8073 -2.8073 -2.4484 -2.4484 0.6849 0.6849 0.7046 0.7046 0.7221 0.7221 0.8411 0.8411 1.0218 1.0218 1.0420 1.0420 1.0774 1.0774 1.1362 1.1362 1.2258 1.2258 1.3487 1.3487 3.1333 3.1333 3.3629 3.3629 4.9393 4.9393 5.7534 5.7534 5.9205 5.9205 6.6417 6.6417 9.9015 9.9015 9.9970 9.9970 11.5504 11.5504 12.2094 12.2094 k = 0.2333 0.4041 0.2905 ( 3852 PWs) bands (ev): -27.2098 -27.2098 -10.1045 -10.1045 -9.0171 -9.0171 -8.9472 -8.9472 -2.8330 -2.8330 -2.4565 -2.4565 0.6824 0.6824 0.7016 0.7016 0.7201 0.7201 0.8351 0.8351 1.0173 1.0173 1.0436 1.0436 1.0764 1.0764 1.1350 1.1350 1.2228 1.2228 1.3414 1.3414 3.1767 3.1767 3.3945 3.3945 5.0068 5.0068 5.7474 5.7474 5.9885 5.9885 6.6575 6.6575 9.8914 9.8914 10.0086 10.0086 11.4898 11.4898 12.1325 12.1325 k = 0.2267 0.3926 0.2905 ( 3854 PWs) bands (ev): -27.2101 -27.2101 -10.1029 -10.1029 -9.0153 -9.0153 -8.9452 -8.9452 -2.8591 -2.8591 -2.4665 -2.4665 0.6798 0.6798 0.6983 0.6983 0.7180 0.7180 0.8291 0.8291 1.0123 1.0123 1.0454 1.0454 1.0752 1.0752 1.1341 1.1341 1.2203 1.2203 1.3335 1.3335 3.2264 3.2264 3.4271 3.4271 5.0768 5.0768 5.7438 5.7438 6.0589 6.0589 6.6692 6.6692 9.8848 9.8848 10.0230 10.0230 11.4344 11.4344 12.0470 12.0470 k = 0.2200 0.3811 0.2905 ( 3858 PWs) bands (ev): -27.2105 -27.2105 -10.1012 -10.1012 -9.0134 -9.0134 -8.9433 -8.9433 -2.8855 -2.8855 -2.4782 -2.4782 0.6770 0.6770 0.6948 0.6948 0.7160 0.7160 0.8233 0.8233 1.0071 1.0071 1.0470 1.0470 1.0742 1.0742 1.1334 1.1334 1.2180 1.2180 1.3252 1.3252 3.2823 3.2823 3.4603 3.4603 5.1490 5.1490 5.7431 5.7431 6.1307 6.1307 6.6768 6.6768 9.8816 9.8816 10.0404 10.0404 11.3844 11.3844 11.9600 11.9600 k = 0.2133 0.3695 0.2905 ( 3866 PWs) bands (ev): -27.2109 -27.2109 -10.0994 -10.0994 -9.0113 -9.0113 -8.9412 -8.9412 -2.9121 -2.9121 -2.4915 -2.4915 0.6741 0.6741 0.6911 0.6911 0.7138 0.7138 0.8175 0.8175 1.0017 1.0017 1.0481 1.0481 1.0734 1.0734 1.1332 1.1332 1.2160 1.2160 1.3165 1.3165 3.3442 3.3442 3.4939 3.4939 5.2233 5.2233 5.7459 5.7459 6.2033 6.2033 6.6804 6.6804 9.8819 9.8819 10.0608 10.0608 11.3403 11.3403 11.8734 11.8734 k = 0.2067 0.3580 0.2905 ( 3866 PWs) bands (ev): -27.2113 -27.2113 -10.0975 -10.0975 -9.0090 -9.0090 -8.9391 -8.9391 -2.9389 -2.9389 -2.5064 -2.5064 0.6712 0.6712 0.6872 0.6872 0.7116 0.7116 0.8119 0.8119 0.9962 0.9962 1.0484 1.0484 1.0731 1.0731 1.1334 1.1334 1.2142 1.2142 1.3077 1.3077 3.4117 3.4117 3.5281 3.5281 5.2994 5.2994 5.7522 5.7522 6.2760 6.2760 6.6802 6.6802 9.8856 9.8856 10.0842 10.0842 11.3023 11.3023 11.7881 11.7881 k = 0.2000 0.3464 0.2905 ( 3874 PWs) bands (ev): -27.2117 -27.2117 -10.0956 -10.0956 -9.0067 -9.0067 -8.9369 -8.9369 -2.9657 -2.9657 -2.5228 -2.5228 0.6683 0.6683 0.6832 0.6832 0.7094 0.7094 0.8066 0.8066 0.9907 0.9907 1.0479 1.0479 1.0735 1.0735 1.1340 1.1340 1.2124 1.2124 1.2988 1.2988 3.4837 3.4837 3.5633 3.5633 5.3773 5.3773 5.7623 5.7623 6.3481 6.3481 6.6766 6.6766 9.8924 9.8924 10.1109 10.1109 11.2707 11.2707 11.7047 11.7047 k = 0.1933 0.3349 0.2905 ( 3888 PWs) bands (ev): -27.2121 -27.2121 -10.0935 -10.0935 -9.0043 -9.0043 -8.9346 -8.9346 -2.9926 -2.9926 -2.5405 -2.5405 0.6652 0.6652 0.6792 0.6792 0.7071 0.7071 0.8015 0.8015 0.9852 0.9852 1.0465 1.0465 1.0744 1.0744 1.1350 1.1350 1.2108 1.2108 1.2901 1.2901 3.5556 3.5556 3.6037 3.6037 5.4566 5.4566 5.7764 5.7764 6.4184 6.4184 6.6704 6.6704 9.9019 9.9019 10.1407 10.1407 11.2458 11.2458 11.6240 11.6240 k = 0.1867 0.3233 0.2905 ( 3888 PWs) bands (ev): -27.2126 -27.2126 -10.0915 -10.0915 -9.0019 -9.0019 -8.9321 -8.9321 -3.0193 -3.0193 -2.5594 -2.5594 0.6622 0.6622 0.6752 0.6752 0.7048 0.7048 0.7967 0.7967 0.9797 0.9797 1.0445 1.0445 1.0758 1.0758 1.1364 1.1364 1.2091 1.2091 1.2817 1.2817 3.6097 3.6097 3.6664 3.6664 5.5372 5.5372 5.7948 5.7948 6.4849 6.4849 6.6638 6.6638 9.9135 9.9135 10.1738 10.1738 11.2276 11.2276 11.5465 11.5465 k = 0.1800 0.3118 0.2905 ( 3890 PWs) bands (ev): -27.2130 -27.2130 -10.0893 -10.0893 -8.9994 -8.9994 -8.9295 -8.9295 -3.0459 -3.0459 -2.5794 -2.5794 0.6591 0.6591 0.6714 0.6714 0.7024 0.7024 0.7922 0.7922 0.9743 0.9743 1.0420 1.0420 1.0773 1.0773 1.1382 1.1382 1.2074 1.2074 1.2737 1.2737 3.6460 3.6460 3.7512 3.7512 5.6188 5.6188 5.8176 5.8176 6.5411 6.5411 6.6631 6.6631 9.9265 9.9265 10.2101 10.2101 11.2163 11.2163 11.4730 11.4730 k = 0.1733 0.3002 0.2905 ( 3894 PWs) bands (ev): -27.2135 -27.2135 -10.0871 -10.0871 -8.9970 -8.9970 -8.9268 -8.9268 -3.0723 -3.0723 -2.6003 -2.6003 0.6560 0.6560 0.6677 0.6677 0.7001 0.7001 0.7879 0.7879 0.9689 0.9689 1.0393 1.0393 1.0789 1.0789 1.1404 1.1404 1.2056 1.2056 1.2663 1.2663 3.6771 3.6771 3.8448 3.8448 5.7007 5.7007 5.8454 5.8454 6.5702 6.5702 6.6848 6.6848 9.9404 9.9404 10.2497 10.2497 11.2117 11.2117 11.4041 11.4041 k = 0.1667 0.2887 0.2905 ( 3898 PWs) bands (ev): -27.2140 -27.2140 -10.0849 -10.0849 -8.9947 -8.9947 -8.9238 -8.9238 -3.0983 -3.0983 -2.6220 -2.6220 0.6528 0.6528 0.6643 0.6643 0.6977 0.6977 0.7839 0.7839 0.9635 0.9635 1.0364 1.0364 1.0803 1.0803 1.1429 1.1429 1.2037 1.2037 1.2595 1.2595 3.7058 3.7058 3.9442 3.9442 5.7818 5.7818 5.8792 5.8792 6.5683 6.5683 6.7331 6.7331 9.9540 9.9540 10.2925 10.2925 11.2135 11.2135 11.3410 11.3410 k = 0.1600 0.2771 0.2905 ( 3898 PWs) bands (ev): -27.2144 -27.2144 -10.0827 -10.0827 -8.9925 -8.9925 -8.9207 -8.9207 -3.1239 -3.1239 -2.6443 -2.6443 0.6496 0.6496 0.6611 0.6611 0.6953 0.6953 0.7801 0.7801 0.9583 0.9583 1.0334 1.0334 1.0814 1.0814 1.1458 1.1458 1.2016 1.2016 1.2535 1.2535 3.7325 3.7325 4.0484 4.0484 5.8581 5.8581 5.9229 5.9229 6.5524 6.5524 6.7908 6.7908 9.9663 9.9663 10.3384 10.3384 11.2207 11.2207 11.2850 11.2850 k = 0.1533 0.2656 0.2905 ( 3898 PWs) bands (ev): -27.2149 -27.2149 -10.0805 -10.0805 -8.9903 -8.9903 -8.9174 -8.9174 -3.1491 -3.1491 -2.6671 -2.6671 0.6464 0.6464 0.6582 0.6582 0.6929 0.6929 0.7766 0.7766 0.9530 0.9530 1.0304 1.0304 1.0822 1.0822 1.1490 1.1490 1.1995 1.1995 1.2482 1.2482 3.7572 3.7572 4.1570 4.1570 5.9215 5.9215 5.9843 5.9843 6.5311 6.5311 6.8495 6.8495 9.9761 9.9761 10.3873 10.3873 11.2244 11.2244 11.2435 11.2435 k = 0.1467 0.2540 0.2905 ( 3898 PWs) bands (ev): -27.2154 -27.2154 -10.0783 -10.0783 -8.9883 -8.9883 -8.9138 -8.9138 -3.1737 -3.1737 -2.6902 -2.6902 0.6431 0.6431 0.6556 0.6556 0.6906 0.6906 0.7732 0.7732 0.9479 0.9479 1.0274 1.0274 1.0827 1.0827 1.1525 1.1525 1.1973 1.1973 1.2437 1.2437 3.7800 3.7800 4.2697 4.2697 5.9736 5.9736 6.0615 6.0615 6.5071 6.5071 6.9067 6.9067 9.9819 9.9819 10.4388 10.4388 11.1927 11.1927 11.2201 11.2201 k = 0.1400 0.2425 0.2905 ( 3898 PWs) bands (ev): -27.2159 -27.2159 -10.0761 -10.0761 -8.9865 -8.9865 -8.9101 -8.9101 -3.1978 -3.1978 -2.7135 -2.7135 0.6400 0.6400 0.6533 0.6533 0.6884 0.6884 0.7700 0.7700 0.9429 0.9429 1.0245 1.0245 1.0828 1.0828 1.1562 1.1562 1.1951 1.1951 1.2399 1.2399 3.8009 3.8009 4.3862 4.3862 6.0242 6.0242 6.1443 6.1443 6.4820 6.4820 6.9612 6.9612 9.9822 9.9822 10.4924 10.4924 11.1449 11.1449 11.1656 11.1656 k = 0.1333 0.2309 0.2905 ( 3900 PWs) bands (ev): -27.2164 -27.2164 -10.0740 -10.0740 -8.9848 -8.9848 -8.9062 -8.9062 -3.2211 -3.2211 -2.7368 -2.7368 0.6369 0.6369 0.6512 0.6512 0.6863 0.6863 0.7670 0.7670 0.9379 0.9379 1.0217 1.0217 1.0826 1.0826 1.1601 1.1601 1.1929 1.1929 1.2366 1.2366 3.8198 3.8198 4.5060 4.5060 6.0766 6.0766 6.2285 6.2285 6.4568 6.4568 7.0125 7.0125 9.9754 9.9754 10.5472 10.5472 11.0649 11.0649 11.1484 11.1484 k = 0.1267 0.2194 0.2905 ( 3900 PWs) bands (ev): -27.2168 -27.2168 -10.0719 -10.0719 -8.9833 -8.9833 -8.9021 -8.9021 -3.2437 -3.2437 -2.7599 -2.7599 0.6339 0.6339 0.6493 0.6493 0.6842 0.6842 0.7641 0.7641 0.9331 0.9331 1.0189 1.0189 1.0822 1.0822 1.1640 1.1640 1.1910 1.1910 1.2339 1.2339 3.8368 3.8368 4.6290 4.6290 6.1317 6.1317 6.3114 6.3114 6.4337 6.4337 7.0602 7.0602 9.9602 9.9602 10.6012 10.6012 10.9863 10.9863 11.1450 11.1450 k = 0.1200 0.2078 0.2905 ( 3896 PWs) bands (ev): -27.2173 -27.2173 -10.0699 -10.0699 -8.9820 -8.9820 -8.8979 -8.8979 -3.2655 -3.2655 -2.7828 -2.7828 0.6310 0.6310 0.6476 0.6476 0.6824 0.6824 0.7613 0.7613 0.9284 0.9284 1.0162 1.0162 1.0815 1.0815 1.1679 1.1679 1.1895 1.1895 1.2316 1.2316 3.8519 3.8519 4.7545 4.7545 6.1894 6.1894 6.3764 6.3764 6.4294 6.4294 7.1043 7.1043 9.9354 9.9354 10.6492 10.6492 10.9149 10.9149 11.1555 11.1555 k = 0.1133 0.1963 0.2905 ( 3888 PWs) bands (ev): -27.2178 -27.2178 -10.0679 -10.0679 -8.9808 -8.9808 -8.8937 -8.8937 -3.2865 -3.2865 -2.8053 -2.8053 0.6282 0.6282 0.6461 0.6461 0.6807 0.6807 0.7586 0.7586 0.9239 0.9239 1.0137 1.0137 1.0806 1.0806 1.1715 1.1715 1.1884 1.1884 1.2297 1.2297 3.8653 3.8653 4.8821 4.8821 6.2484 6.2484 6.3747 6.3747 6.4943 6.4943 7.1445 7.1445 9.9006 9.9006 10.6747 10.6747 10.8670 10.8670 11.1802 11.1802 k = 0.1067 0.1848 0.2905 ( 3888 PWs) bands (ev): -27.2182 -27.2182 -10.0660 -10.0660 -8.9797 -8.9797 -8.8893 -8.8893 -3.3065 -3.3065 -2.8272 -2.8272 0.6256 0.6256 0.6447 0.6447 0.6791 0.6791 0.7560 0.7560 0.9195 0.9195 1.0112 1.0112 1.0795 1.0795 1.1746 1.1746 1.1881 1.1881 1.2280 1.2280 3.8769 3.8769 5.0112 5.0112 6.3012 6.3012 6.3665 6.3665 6.5755 6.5755 7.1810 7.1810 9.8555 9.8555 10.6501 10.6501 10.8692 10.8692 11.2185 11.2185 k = 0.1000 0.1732 0.2905 ( 3888 PWs) bands (ev): -27.2186 -27.2186 -10.0642 -10.0642 -8.9788 -8.9788 -8.8850 -8.8850 -3.3256 -3.3256 -2.8485 -2.8485 0.6230 0.6230 0.6435 0.6435 0.6778 0.6778 0.7535 0.7535 0.9152 0.9152 1.0088 1.0088 1.0784 1.0784 1.1768 1.1768 1.1889 1.1889 1.2266 1.2266 3.8870 3.8870 5.1407 5.1407 6.3158 6.3158 6.3999 6.3999 6.6570 6.6570 7.2139 7.2139 9.8004 9.8004 10.5876 10.5876 10.9080 10.9080 11.2695 11.2695 k = 0.0933 0.1617 0.2905 ( 3888 PWs) bands (ev): -27.2191 -27.2191 -10.0625 -10.0625 -8.9780 -8.9780 -8.8806 -8.8806 -3.3436 -3.3436 -2.8690 -2.8690 0.6206 0.6206 0.6424 0.6424 0.6766 0.6766 0.7510 0.7510 0.9112 0.9112 1.0065 1.0065 1.0773 1.0773 1.1778 1.1778 1.1910 1.1910 1.2253 1.2253 3.8956 3.8956 5.2693 5.2693 6.3071 6.3071 6.4625 6.4625 6.7372 6.7372 7.2432 7.2432 9.7355 9.7355 10.5124 10.5124 10.9568 10.9568 11.3315 11.3315 k = 0.0867 0.1501 0.2905 ( 3888 PWs) bands (ev): -27.2194 -27.2194 -10.0609 -10.0609 -8.9774 -8.9774 -8.8764 -8.8764 -3.3606 -3.3606 -2.8886 -2.8886 0.6184 0.6184 0.6414 0.6414 0.6757 0.6757 0.7486 0.7486 0.9073 0.9073 1.0044 1.0044 1.0762 1.0762 1.1780 1.1780 1.1940 1.1940 1.2242 1.2242 3.9030 3.9030 5.3951 5.3951 6.3000 6.3000 6.5310 6.5310 6.8152 6.8152 7.2692 7.2692 9.6614 9.6614 10.4333 10.4333 11.0045 11.0045 11.4024 11.4024 k = 0.0800 0.1386 0.2905 ( 3880 PWs) bands (ev): -27.2198 -27.2198 -10.0593 -10.0593 -8.9768 -8.9768 -8.8722 -8.8722 -3.3765 -3.3765 -2.9071 -2.9071 0.6163 0.6163 0.6406 0.6406 0.6749 0.6749 0.7463 0.7463 0.9037 0.9037 1.0024 1.0024 1.0751 1.0751 1.1779 1.1779 1.1973 1.1973 1.2233 1.2233 3.9091 3.9091 5.5150 5.5150 6.3007 6.3007 6.6016 6.6016 6.8903 6.8903 7.2921 7.2921 9.5782 9.5782 10.3535 10.3535 11.0456 11.0456 11.4774 11.4774 k = 0.0733 0.1270 0.2905 ( 3888 PWs) bands (ev): -27.2202 -27.2202 -10.0579 -10.0579 -8.9763 -8.9763 -8.8682 -8.8682 -3.3913 -3.3913 -2.9246 -2.9246 0.6143 0.6143 0.6397 0.6397 0.6744 0.6744 0.7440 0.7440 0.9003 0.9003 1.0004 1.0004 1.0741 1.0741 1.1777 1.1777 1.2006 1.2006 1.2225 1.2225 3.9142 3.9142 5.6246 5.6246 6.3141 6.3141 6.6729 6.6729 6.9620 6.9620 7.3122 7.3122 9.4866 9.4866 10.2744 10.2744 11.0764 11.0764 11.5270 11.5270 k = 0.0667 0.1155 0.2905 ( 3884 PWs) bands (ev): -27.2205 -27.2205 -10.0566 -10.0566 -8.9759 -8.9759 -8.8644 -8.8644 -3.4049 -3.4049 -2.9409 -2.9409 0.6125 0.6125 0.6390 0.6390 0.6740 0.6740 0.7419 0.7419 0.8972 0.8972 0.9987 0.9987 1.0731 1.0731 1.1775 1.1775 1.2038 1.2038 1.2218 1.2218 3.9183 3.9183 5.7180 5.7180 6.3459 6.3459 6.7442 6.7442 7.0296 7.0296 7.3299 7.3299 9.3871 9.3871 10.1970 10.1970 11.0948 11.0948 11.4615 11.4615 k = 0.0600 0.1039 0.2905 ( 3888 PWs) bands (ev): -27.2208 -27.2208 -10.0555 -10.0555 -8.9756 -8.9756 -8.8608 -8.8608 -3.4173 -3.4173 -2.9558 -2.9558 0.6108 0.6108 0.6384 0.6384 0.6738 0.6738 0.7398 0.7398 0.8943 0.8943 0.9971 0.9971 1.0723 1.0723 1.1773 1.1773 1.2067 1.2067 1.2213 1.2213 3.9217 3.9217 5.7901 5.7901 6.4011 6.4011 6.8146 6.8146 7.0922 7.0922 7.3456 7.3456 9.2804 9.2804 10.1222 10.1222 11.1005 11.1005 11.3734 11.3734 k = 0.0533 0.0924 0.2905 ( 3894 PWs) bands (ev): -27.2211 -27.2211 -10.0544 -10.0544 -8.9753 -8.9753 -8.8575 -8.8575 -3.4285 -3.4285 -2.9695 -2.9695 0.6092 0.6092 0.6378 0.6378 0.6737 0.6737 0.7379 0.7379 0.8918 0.8918 0.9957 0.9957 1.0715 1.0715 1.1772 1.1772 1.2092 1.2092 1.2210 1.2210 3.9244 3.9244 5.8393 5.8393 6.4802 6.4802 6.8832 6.8832 7.1491 7.1491 7.3595 7.3595 9.1677 9.1677 10.0509 10.0509 11.0955 11.0955 11.2917 11.2917 k = 0.0467 0.0808 0.2905 ( 3892 PWs) bands (ev): -27.2213 -27.2213 -10.0534 -10.0534 -8.9751 -8.9751 -8.8545 -8.8545 -3.4384 -3.4384 -2.9816 -2.9816 0.6079 0.6079 0.6373 0.6373 0.6738 0.6738 0.7361 0.7361 0.8895 0.8895 0.9944 0.9944 1.0708 1.0708 1.1771 1.1771 1.2113 1.2113 1.2210 1.2210 3.9265 3.9265 5.8693 5.8693 6.5786 6.5786 6.9492 6.9492 7.1991 7.1991 7.3724 7.3724 9.0506 9.0506 9.9841 9.9841 11.0826 11.0826 11.2194 11.2194 k = 0.0400 0.0693 0.2905 ( 3892 PWs) bands (ev): -27.2215 -27.2215 -10.0526 -10.0526 -8.9749 -8.9749 -8.8519 -8.8519 -3.4470 -3.4470 -2.9923 -2.9923 0.6067 0.6067 0.6368 0.6368 0.6739 0.6739 0.7344 0.7344 0.8875 0.8875 0.9933 0.9933 1.0703 1.0703 1.1770 1.1770 1.2129 1.2129 1.2213 1.2213 3.9281 3.9281 5.8859 5.8859 6.6886 6.6886 7.0118 7.0118 7.2414 7.2414 7.3847 7.3847 8.9310 8.9310 9.9229 9.9229 11.0648 11.0648 11.1572 11.1572 k = 0.0333 0.0577 0.2905 ( 3904 PWs) bands (ev): -27.2217 -27.2217 -10.0519 -10.0519 -8.9748 -8.9748 -8.8496 -8.8496 -3.4543 -3.4543 -3.0014 -3.0014 0.6056 0.6056 0.6364 0.6364 0.6741 0.6741 0.7329 0.7329 0.8858 0.8858 0.9923 0.9923 1.0697 1.0697 1.1769 1.1769 1.2139 1.2139 1.2219 1.2219 3.9293 3.9293 5.8942 5.8942 6.8026 6.8026 7.0704 7.0704 7.2747 7.2747 7.3971 7.3971 8.8118 8.8118 9.8684 9.8684 11.0449 11.0449 11.1055 11.1055 k = 0.0267 0.0462 0.2905 ( 3904 PWs) bands (ev): -27.2219 -27.2219 -10.0514 -10.0514 -8.9747 -8.9747 -8.8477 -8.8477 -3.4604 -3.4604 -3.0090 -3.0090 0.6048 0.6048 0.6361 0.6361 0.6743 0.6743 0.7316 0.7316 0.8844 0.8844 0.9915 0.9915 1.0694 1.0694 1.1769 1.1769 1.2144 1.2144 1.2228 1.2228 3.9302 3.9302 5.8979 5.8979 6.9127 6.9127 7.1247 7.1247 7.2987 7.2987 7.4096 7.4096 8.6970 8.6970 9.8217 9.8217 11.0248 11.0248 11.0644 11.0644 k = 0.0200 0.0346 0.2905 ( 3906 PWs) bands (ev): -27.2220 -27.2220 -10.0509 -10.0509 -8.9746 -8.9746 -8.8462 -8.8462 -3.4651 -3.4651 -3.0149 -3.0149 0.6041 0.6041 0.6359 0.6359 0.6745 0.6745 0.7306 0.7306 0.8833 0.8833 0.9909 0.9909 1.0691 1.0691 1.1769 1.1769 1.2146 1.2146 1.2236 1.2236 3.9309 3.9309 5.8991 5.8991 7.0096 7.0096 7.1758 7.1758 7.3135 7.3135 7.4214 7.4214 8.5922 8.5922 9.7839 9.7839 11.0061 11.0061 11.0341 11.0341 k = 0.0133 0.0231 0.2905 ( 3906 PWs) bands (ev): -27.2221 -27.2221 -10.0506 -10.0506 -8.9745 -8.9745 -8.8451 -8.8451 -3.4684 -3.4684 -3.0191 -3.0191 0.6036 0.6036 0.6357 0.6357 0.6747 0.6747 0.7299 0.7299 0.8825 0.8825 0.9905 0.9905 1.0689 1.0689 1.1769 1.1769 1.2147 1.2147 1.2242 1.2242 3.9313 3.9313 5.8992 5.8992 7.0826 7.0826 7.2250 7.2250 7.3199 7.3199 7.4311 7.4311 8.5052 8.5052 9.7561 9.7561 10.9901 10.9901 11.0143 11.0143 k = 0.0067 0.0115 0.2905 ( 3914 PWs) bands (ev): -27.2221 -27.2221 -10.0504 -10.0504 -8.9745 -8.9745 -8.8444 -8.8444 -3.4705 -3.4705 -3.0216 -3.0216 0.6033 0.6033 0.6355 0.6355 0.6748 0.6748 0.7294 0.7294 0.8820 0.8820 0.9902 0.9902 1.0687 1.0687 1.1769 1.1769 1.2147 1.2147 1.2246 1.2246 3.9315 3.9315 5.8990 5.8990 7.1251 7.1251 7.2691 7.2691 7.3177 7.3177 7.4372 7.4372 8.4463 8.4463 9.7391 9.7391 10.9794 10.9794 11.0034 11.0034 k = 0.0000 0.0000 0.2905 ( 3906 PWs) bands (ev): -27.2222 -27.2222 -10.0503 -10.0503 -8.9745 -8.9745 -8.8442 -8.8442 -3.4711 -3.4711 -3.0225 -3.0225 0.6032 0.6032 0.6355 0.6355 0.6749 0.6749 0.7293 0.7293 0.8819 0.8819 0.9901 0.9901 1.0687 1.0687 1.1769 1.1769 1.2147 1.2147 1.2248 1.2248 3.9316 3.9316 5.8988 5.8988 7.1385 7.1385 7.2942 7.2942 7.3088 7.3088 7.4392 7.4392 8.4251 8.4251 9.7333 9.7333 10.9756 10.9756 10.9999 10.9999 k = 0.5000 0.2887 0.2905 ( 3824 PWs) bands (ev): -27.2090 -27.2090 -10.1113 -10.1113 -9.0447 -9.0447 -8.9220 -8.9220 -2.8182 -2.8182 -2.3702 -2.3702 0.6799 0.6799 0.6937 0.6937 0.7553 0.7553 0.8696 0.8696 1.0088 1.0088 1.0280 1.0280 1.0858 1.0858 1.1493 1.1493 1.2828 1.2828 1.2996 1.2996 2.8001 2.8001 3.0285 3.0285 5.3456 5.3456 5.5639 5.5639 6.9198 6.9198 7.1062 7.1062 9.1252 9.1252 9.6307 9.6307 10.1548 10.1548 10.5680 10.5680 k = 0.5000 0.2887 0.2773 ( 3828 PWs) bands (ev): -27.2090 -27.2090 -10.1113 -10.1113 -9.0447 -9.0447 -8.9220 -8.9220 -2.8177 -2.8177 -2.3708 -2.3708 0.6799 0.6799 0.6937 0.6937 0.7554 0.7554 0.8696 0.8696 1.0088 1.0088 1.0280 1.0280 1.0858 1.0858 1.1492 1.1492 1.2827 1.2827 1.2996 1.2996 2.7976 2.7976 3.0322 3.0322 5.3456 5.3456 5.5648 5.5648 6.9149 6.9149 7.1021 7.1021 9.1227 9.1227 9.6412 9.6412 10.1495 10.1495 10.5804 10.5804 k = 0.5000 0.2887 0.2641 ( 3832 PWs) bands (ev): -27.2090 -27.2090 -10.1113 -10.1113 -9.0448 -9.0448 -8.9220 -8.9220 -2.8163 -2.8163 -2.3726 -2.3726 0.6802 0.6802 0.6937 0.6937 0.7555 0.7555 0.8695 0.8695 1.0090 1.0090 1.0280 1.0280 1.0859 1.0859 1.1491 1.1491 1.2824 1.2824 1.2998 1.2998 2.7904 2.7904 3.0427 3.0427 5.3456 5.3456 5.5675 5.5675 6.9001 6.9001 7.0906 7.0906 9.1156 9.1156 9.6718 9.6718 10.1358 10.1358 10.6152 10.6152 k = 0.5000 0.2887 0.2509 ( 3834 PWs) bands (ev): -27.2090 -27.2090 -10.1113 -10.1113 -9.0448 -9.0448 -8.9220 -8.9220 -2.8139 -2.8139 -2.3755 -2.3755 0.6805 0.6805 0.6938 0.6938 0.7557 0.7557 0.8693 0.8693 1.0092 1.0092 1.0279 1.0279 1.0862 1.0862 1.1489 1.1489 1.2820 1.2820 1.3001 1.3001 2.7797 2.7797 3.0589 3.0589 5.3455 5.3455 5.5719 5.5719 6.8749 6.8749 7.0732 7.0732 9.1045 9.1045 9.7207 9.7207 10.1190 10.1190 10.6673 10.6673 k = 0.5000 0.2887 0.2377 ( 3830 PWs) bands (ev): -27.2090 -27.2090 -10.1113 -10.1113 -9.0448 -9.0448 -8.9220 -8.9220 -2.8106 -2.8106 -2.3796 -2.3796 0.6810 0.6810 0.6940 0.6940 0.7560 0.7560 0.8691 0.8691 1.0095 1.0095 1.0279 1.0279 1.0865 1.0865 1.1487 1.1487 1.2815 1.2815 1.3005 1.3005 2.7666 2.7666 3.0797 3.0797 5.3455 5.3455 5.5781 5.5781 6.8389 6.8389 7.0519 7.0519 9.0904 9.0904 9.7853 9.7853 10.1040 10.1040 10.7316 10.7316 k = 0.5000 0.2887 0.2245 ( 3826 PWs) bands (ev): -27.2090 -27.2090 -10.1113 -10.1113 -9.0448 -9.0448 -8.9219 -8.9219 -2.8064 -2.8064 -2.3847 -2.3847 0.6815 0.6815 0.6942 0.6942 0.7564 0.7564 0.8689 0.8689 1.0099 1.0099 1.0279 1.0279 1.0869 1.0869 1.1484 1.1484 1.2808 1.2808 1.3010 1.3010 2.7521 2.7521 3.1040 3.1040 5.3454 5.3454 5.5859 5.5859 6.7925 6.7925 7.0282 7.0282 9.0736 9.0736 9.8626 9.8626 10.0943 10.0943 10.8045 10.8045 k = 0.5000 0.2887 0.2113 ( 3822 PWs) bands (ev): -27.2090 -27.2090 -10.1113 -10.1113 -9.0448 -9.0448 -8.9219 -8.9219 -2.8013 -2.8013 -2.3909 -2.3909 0.6822 0.6822 0.6945 0.6945 0.7569 0.7569 0.8686 0.8686 1.0103 1.0103 1.0278 1.0278 1.0873 1.0873 1.1481 1.1481 1.2801 1.2801 1.3015 1.3015 2.7369 2.7369 3.1311 3.1311 5.3452 5.3452 5.5954 5.5954 6.7370 6.7370 7.0031 7.0031 9.0545 9.0545 9.9491 9.9491 10.0933 10.0933 10.8836 10.8836 k = 0.5000 0.2887 0.1981 ( 3846 PWs) bands (ev): -27.2090 -27.2090 -10.1113 -10.1113 -9.0449 -9.0449 -8.9219 -8.9219 -2.7953 -2.7953 -2.3982 -2.3982 0.6827 0.6827 0.6949 0.6949 0.7574 0.7574 0.8681 0.8681 1.0107 1.0107 1.0278 1.0278 1.0878 1.0878 1.1476 1.1476 1.2792 1.2792 1.3020 1.3020 2.7216 2.7216 3.1602 3.1602 5.3450 5.3450 5.6065 5.6065 6.6740 6.6740 6.9769 6.9769 9.0336 9.0336 10.0351 10.0351 10.1092 10.1092 10.9668 10.9668 k = 0.5000 0.2887 0.1849 ( 3850 PWs) bands (ev): -27.2090 -27.2090 -10.1113 -10.1113 -9.0449 -9.0449 -8.9219 -8.9219 -2.7885 -2.7885 -2.4063 -2.4063 0.6832 0.6832 0.6954 0.6954 0.7580 0.7580 0.8678 0.8678 1.0112 1.0112 1.0277 1.0277 1.0883 1.0883 1.1471 1.1471 1.2783 1.2783 1.3026 1.3026 2.7063 2.7063 3.1910 3.1910 5.3448 5.3448 5.6190 5.6190 6.6055 6.6055 6.9499 6.9499 9.0111 9.0111 10.0863 10.0863 10.1746 10.1746 11.0530 11.0530 k = 0.5000 0.2887 0.1717 ( 3854 PWs) bands (ev): -27.2090 -27.2090 -10.1113 -10.1113 -9.0449 -9.0449 -8.9219 -8.9219 -2.7809 -2.7809 -2.4153 -2.4153 0.6837 0.6837 0.6960 0.6960 0.7587 0.7587 0.8673 0.8673 1.0117 1.0117 1.0277 1.0277 1.0890 1.0890 1.1466 1.1466 1.2774 1.2774 1.3031 1.3031 2.6915 2.6915 3.2231 3.2231 5.3444 5.3444 5.6329 5.6329 6.5335 6.5335 6.9220 6.9220 8.9874 8.9874 10.1142 10.1142 10.2753 10.2753 11.1410 11.1410 k = 0.5000 0.2887 0.1585 ( 3852 PWs) bands (ev): -27.2090 -27.2090 -10.1113 -10.1113 -9.0450 -9.0450 -8.9219 -8.9219 -2.7726 -2.7726 -2.4252 -2.4252 0.6841 0.6841 0.6968 0.6968 0.7594 0.7594 0.8669 0.8669 1.0123 1.0123 1.0277 1.0277 1.0896 1.0896 1.1461 1.1461 1.2764 1.2764 1.3037 1.3037 2.6772 2.6772 3.2559 3.2559 5.3441 5.3441 5.6479 5.6479 6.4597 6.4597 6.8935 6.8935 8.9631 8.9631 10.1446 10.1446 10.3826 10.3826 11.2304 11.2304 k = 0.5000 0.2887 0.1453 ( 3852 PWs) bands (ev): -27.2090 -27.2090 -10.1114 -10.1114 -9.0450 -9.0450 -8.9219 -8.9219 -2.7637 -2.7637 -2.4357 -2.4357 0.6844 0.6844 0.6977 0.6977 0.7602 0.7602 0.8665 0.8665 1.0128 1.0128 1.0278 1.0278 1.0903 1.0903 1.1455 1.1455 1.2755 1.2755 1.3042 1.3042 2.6636 2.6636 3.2891 3.2891 5.3436 5.3436 5.6638 5.6638 6.3856 6.3856 6.8645 6.8645 8.9387 8.9387 10.1809 10.1809 10.4897 10.4897 11.3210 11.3210 k = 0.5000 0.2887 0.1321 ( 3852 PWs) bands (ev): -27.2090 -27.2090 -10.1114 -10.1114 -9.0450 -9.0450 -8.9219 -8.9219 -2.7541 -2.7541 -2.4467 -2.4467 0.6846 0.6846 0.6987 0.6987 0.7610 0.7610 0.8660 0.8660 1.0133 1.0133 1.0278 1.0278 1.0910 1.0910 1.1449 1.1449 1.2746 1.2746 1.3048 1.3048 2.6509 2.6509 3.3223 3.3223 5.3432 5.3432 5.6805 5.6805 6.3126 6.3126 6.8353 6.8353 8.9147 8.9147 10.2233 10.2233 10.5924 10.5924 11.4134 11.4134 k = 0.5000 0.2887 0.1188 ( 3854 PWs) bands (ev): -27.2090 -27.2090 -10.1114 -10.1114 -9.0451 -9.0451 -8.9218 -8.9218 -2.7441 -2.7441 -2.4583 -2.4583 0.6847 0.6847 0.6996 0.6996 0.7618 0.7618 0.8656 0.8656 1.0137 1.0137 1.0279 1.0279 1.0917 1.0917 1.1443 1.1443 1.2737 1.2737 1.3053 1.3053 2.6390 2.6390 3.3550 3.3550 5.3427 5.3427 5.6976 5.6976 6.2421 6.2421 6.8065 6.8065 8.8917 8.8917 10.2712 10.2712 10.6866 10.6866 11.5088 11.5088 k = 0.5000 0.2887 0.1056 ( 3860 PWs) bands (ev): -27.2090 -27.2090 -10.1114 -10.1114 -9.0451 -9.0451 -8.9218 -8.9218 -2.7336 -2.7336 -2.4702 -2.4702 0.6848 0.6848 0.7006 0.7006 0.7625 0.7625 0.8651 0.8651 1.0141 1.0141 1.0281 1.0281 1.0923 1.0923 1.1437 1.1437 1.2728 1.2728 1.3058 1.3058 2.6282 2.6282 3.3867 3.3867 5.3422 5.3422 5.7148 5.7148 6.1751 6.1751 6.7784 6.7784 8.8700 8.8700 10.3238 10.3238 10.7682 10.7682 11.6088 11.6088 k = 0.5000 0.2887 0.0924 ( 3856 PWs) bands (ev): -27.2090 -27.2090 -10.1114 -10.1114 -9.0451 -9.0451 -8.9218 -8.9218 -2.7229 -2.7229 -2.4822 -2.4822 0.6848 0.6848 0.7015 0.7015 0.7633 0.7633 0.8647 0.8647 1.0145 1.0145 1.0282 1.0282 1.0930 1.0930 1.1431 1.1431 1.2721 1.2721 1.3062 1.3062 2.6185 2.6185 3.4168 3.4168 5.3418 5.3418 5.7317 5.7317 6.1129 6.1129 6.7515 6.7515 8.8500 8.8500 10.3803 10.3803 10.8335 10.8335 11.7153 11.7153 k = 0.5000 0.2887 0.0792 ( 3864 PWs) bands (ev): -27.2090 -27.2090 -10.1114 -10.1114 -9.0452 -9.0452 -8.9218 -8.9218 -2.7122 -2.7122 -2.4942 -2.4942 0.6848 0.6848 0.7024 0.7024 0.7640 0.7640 0.8643 0.8643 1.0148 1.0148 1.0284 1.0284 1.0936 1.0936 1.1426 1.1426 1.2713 1.2713 1.3066 1.3066 2.6099 2.6099 3.4447 3.4447 5.3413 5.3413 5.7479 5.7479 6.0563 6.0563 6.7264 6.7264 8.8321 8.8321 10.4397 10.4397 10.8801 10.8801 11.8291 11.8291 k = 0.5000 0.2887 0.0660 ( 3858 PWs) bands (ev): -27.2090 -27.2090 -10.1114 -10.1114 -9.0452 -9.0452 -8.9218 -8.9218 -2.7016 -2.7016 -2.5058 -2.5058 0.6848 0.6848 0.7031 0.7031 0.7647 0.7647 0.8640 0.8640 1.0150 1.0150 1.0286 1.0286 1.0941 1.0941 1.1421 1.1421 1.2708 1.2708 1.3070 1.3070 2.6025 2.6025 3.4697 3.4697 5.3410 5.3410 5.7628 5.7628 6.0064 6.0064 6.7037 6.7037 8.8166 8.8166 10.5010 10.5010 10.9071 10.9071 11.9500 11.9500 k = 0.5000 0.2887 0.0528 ( 3856 PWs) bands (ev): -27.2090 -27.2090 -10.1114 -10.1114 -9.0452 -9.0452 -8.9218 -8.9218 -2.6916 -2.6916 -2.5167 -2.5167 0.6847 0.6847 0.7038 0.7038 0.7652 0.7652 0.8637 0.8637 1.0152 1.0152 1.0288 1.0288 1.0946 1.0946 1.1417 1.1417 1.2702 1.2702 1.3072 1.3072 2.5964 2.5964 3.4914 3.4914 5.3406 5.3406 5.7760 5.7760 5.9641 5.9641 6.6840 6.6840 8.8036 8.8036 10.5631 10.5631 10.9153 10.9153 12.0760 12.0760 k = 0.5000 0.2887 0.0396 ( 3856 PWs) bands (ev): -27.2090 -27.2090 -10.1114 -10.1114 -9.0452 -9.0452 -8.9218 -8.9218 -2.6825 -2.6825 -2.5265 -2.5265 0.6847 0.6847 0.7044 0.7044 0.7657 0.7657 0.8635 0.8635 1.0153 1.0153 1.0290 1.0290 1.0950 1.0950 1.1413 1.1413 1.2698 1.2698 1.3075 1.3075 2.5916 2.5916 3.5089 3.5089 5.3404 5.3404 5.7870 5.7870 5.9303 5.9303 6.6679 6.6679 8.7933 8.7933 10.6246 10.6246 10.9067 10.9067 12.2024 12.2024 k = 0.5000 0.2887 0.0264 ( 3842 PWs) bands (ev): -27.2090 -27.2090 -10.1114 -10.1114 -9.0453 -9.0453 -8.9218 -8.9218 -2.6752 -2.6752 -2.5344 -2.5344 0.6847 0.6847 0.7048 0.7048 0.7660 0.7660 0.8633 0.8633 1.0154 1.0154 1.0291 1.0291 1.0953 1.0953 1.1411 1.1411 1.2695 1.2695 1.3077 1.3077 2.5882 2.5882 3.5219 3.5219 5.3402 5.3402 5.7953 5.7953 5.9055 5.9055 6.6560 6.6560 8.7859 8.7859 10.6836 10.6836 10.8844 10.8844 12.3209 12.3209 k = 0.5000 0.2887 0.0132 ( 3838 PWs) bands (ev): -27.2090 -27.2090 -10.1114 -10.1114 -9.0453 -9.0453 -8.9218 -8.9218 -2.6702 -2.6702 -2.5396 -2.5396 0.6846 0.6846 0.7050 0.7050 0.7662 0.7662 0.8632 0.8632 1.0155 1.0155 1.0292 1.0292 1.0955 1.0955 1.1409 1.1409 1.2693 1.2693 1.3078 1.3078 2.5861 2.5861 3.5298 3.5298 5.3400 5.3400 5.8004 5.8004 5.8904 5.8904 6.6486 6.6486 8.7814 8.7814 10.7366 10.7366 10.8529 10.8529 12.4140 12.4140 k = 0.5000 0.2887-0.0000 ( 3842 PWs) bands (ev): -27.2090 -27.2090 -10.1114 -10.1114 -9.0453 -9.0453 -8.9218 -8.9218 -2.6685 -2.6685 -2.5415 -2.5415 0.6846 0.6846 0.7051 0.7051 0.7663 0.7663 0.8632 0.8632 1.0155 1.0155 1.0293 1.0293 1.0956 1.0956 1.1408 1.1408 1.2693 1.2693 1.3078 1.3078 2.5854 2.5854 3.5325 3.5325 5.3400 5.3400 5.8022 5.8022 5.8854 5.8854 6.6461 6.6461 8.7799 8.7799 10.7666 10.7666 10.8299 10.8299 12.4516 12.4516 k = 0.3333 0.5774-0.0000 ( 3852 PWs) bands (ev): -27.2074 -27.2074 -10.1150 -10.1150 -9.0246 -9.0246 -8.9677 -8.9677 -2.5198 -2.5198 -2.5052 -2.5052 0.6990 0.6990 0.7228 0.7228 0.7322 0.7322 0.8982 0.8982 1.0187 1.0187 1.0774 1.0774 1.0842 1.0842 1.1407 1.1407 1.2788 1.2788 1.3933 1.3933 3.0661 3.0661 3.1302 3.1302 3.9775 3.9775 5.8446 5.8446 5.8714 5.8714 6.0238 6.0238 11.1552 11.1552 11.1645 11.1645 11.1842 11.1842 11.8197 11.8197 k = 0.3333 0.5774 0.0132 ( 3852 PWs) bands (ev): -27.2074 -27.2074 -10.1150 -10.1150 -9.0246 -9.0246 -8.9677 -8.9677 -2.5198 -2.5198 -2.5052 -2.5052 0.6990 0.6990 0.7228 0.7228 0.7322 0.7322 0.8982 0.8982 1.0186 1.0186 1.0774 1.0774 1.0841 1.0841 1.1407 1.1407 1.2787 1.2787 1.3933 1.3933 3.0660 3.0660 3.1300 3.1300 3.9790 3.9790 5.8459 5.8459 5.8726 5.8726 6.0209 6.0209 11.1431 11.1431 11.1633 11.1633 11.1778 11.1778 11.8316 11.8316 k = 0.3333 0.5774 0.0264 ( 3846 PWs) bands (ev): -27.2074 -27.2074 -10.1150 -10.1150 -9.0246 -9.0246 -8.9677 -8.9677 -2.5199 -2.5199 -2.5053 -2.5053 0.6990 0.6990 0.7228 0.7228 0.7323 0.7323 0.8981 0.8981 1.0186 1.0186 1.0774 1.0774 1.0841 1.0841 1.1407 1.1407 1.2785 1.2785 1.3933 1.3933 3.0657 3.0657 3.1294 3.1294 3.9835 3.9835 5.8495 5.8495 5.8762 5.8762 6.0125 6.0125 11.1091 11.1091 11.1329 11.1329 11.1876 11.1876 11.8646 11.8646 k = 0.3333 0.5774 0.0396 ( 3840 PWs) bands (ev): -27.2074 -27.2074 -10.1150 -10.1150 -9.0245 -9.0245 -8.9677 -8.9677 -2.5200 -2.5200 -2.5055 -2.5055 0.6990 0.6990 0.7229 0.7229 0.7324 0.7324 0.8978 0.8978 1.0186 1.0186 1.0773 1.0773 1.0840 1.0840 1.1407 1.1407 1.2782 1.2782 1.3931 1.3931 3.0652 3.0652 3.1284 3.1284 3.9911 3.9911 5.8552 5.8552 5.8822 5.8822 5.9989 5.9989 11.0587 11.0587 11.0814 11.0814 11.2109 11.2109 11.9135 11.9135 k = 0.3333 0.5774 0.0528 ( 3855 PWs) bands (ev): -27.2074 -27.2074 -10.1150 -10.1150 -9.0245 -9.0245 -8.9677 -8.9677 -2.5202 -2.5202 -2.5057 -2.5057 0.6990 0.6990 0.7230 0.7230 0.7325 0.7325 0.8975 0.8975 1.0185 1.0185 1.0772 1.0772 1.0839 1.0839 1.1407 1.1407 1.2777 1.2777 1.3930 1.3930 3.0645 3.0645 3.1271 3.1271 4.0015 4.0015 5.8624 5.8624 5.8904 5.8904 5.9808 5.9808 10.9974 10.9974 11.0180 11.0180 11.2436 11.2436 11.9726 11.9726 k = 0.3333 0.5774 0.0660 ( 3867 PWs) bands (ev): -27.2074 -27.2074 -10.1150 -10.1150 -9.0245 -9.0245 -8.9677 -8.9677 -2.5205 -2.5205 -2.5061 -2.5061 0.6991 0.6991 0.7231 0.7231 0.7326 0.7326 0.8972 0.8972 1.0183 1.0183 1.0770 1.0770 1.0837 1.0837 1.1406 1.1406 1.2770 1.2770 1.3927 1.3927 3.0637 3.0637 3.1254 3.1254 4.0148 4.0148 5.8694 5.8694 5.9007 5.9007 5.9602 5.9602 10.9293 10.9293 10.9473 10.9473 11.2852 11.2852 12.0378 12.0378 k = 0.3333 0.5774 0.0792 ( 3864 PWs) bands (ev): -27.2074 -27.2074 -10.1150 -10.1150 -9.0245 -9.0245 -8.9677 -8.9677 -2.5207 -2.5207 -2.5064 -2.5064 0.6991 0.6991 0.7232 0.7232 0.7328 0.7328 0.8967 0.8967 1.0182 1.0182 1.0769 1.0769 1.0835 1.0835 1.1406 1.1406 1.2763 1.2763 1.3925 1.3925 3.0627 3.0627 3.1234 3.1234 4.0309 4.0309 5.8709 5.8709 5.9130 5.9130 5.9426 5.9426 10.8574 10.8574 10.8723 10.8723 11.3349 11.3349 12.1060 12.1060 k = 0.3333 0.5774 0.0924 ( 3864 PWs) bands (ev): -27.2074 -27.2074 -10.1150 -10.1150 -9.0244 -9.0244 -8.9677 -8.9677 -2.5210 -2.5210 -2.5068 -2.5068 0.6992 0.6992 0.7233 0.7233 0.7330 0.7330 0.8962 0.8962 1.0181 1.0181 1.0767 1.0767 1.0832 1.0832 1.1405 1.1405 1.2755 1.2755 1.3922 1.3922 3.0616 3.0616 3.1211 3.1211 4.0496 4.0496 5.8572 5.8572 5.9270 5.9270 5.9379 5.9379 10.7837 10.7837 10.7953 10.7953 11.3923 11.3923 12.1751 12.1751 k = 0.3333 0.5774 0.1056 ( 3864 PWs) bands (ev): -27.2074 -27.2074 -10.1150 -10.1150 -9.0244 -9.0244 -8.9677 -8.9677 -2.5213 -2.5213 -2.5073 -2.5073 0.6993 0.6993 0.7235 0.7235 0.7332 0.7332 0.8957 0.8957 1.0180 1.0180 1.0765 1.0765 1.0830 1.0830 1.1405 1.1405 1.2747 1.2747 1.3920 1.3920 3.0604 3.0604 3.1187 3.1187 4.0707 4.0707 5.8279 5.8279 5.9425 5.9425 5.9468 5.9468 10.7096 10.7096 10.7177 10.7177 11.4565 11.4565 12.2435 12.2435 k = 0.3333 0.5774 0.1188 ( 3852 PWs) bands (ev): -27.2074 -27.2074 -10.1150 -10.1150 -9.0244 -9.0244 -8.9677 -8.9677 -2.5217 -2.5217 -2.5078 -2.5078 0.6994 0.6994 0.7237 0.7237 0.7334 0.7334 0.8952 0.8952 1.0179 1.0179 1.0763 1.0763 1.0827 1.0827 1.1405 1.1405 1.2737 1.2737 1.3917 1.3917 3.0591 3.0591 3.1161 3.1161 4.0942 4.0942 5.7903 5.7903 5.9592 5.9592 5.9623 5.9623 10.6363 10.6363 10.6407 10.6407 11.5268 11.5268 12.3099 12.3099 k = 0.3333 0.5774 0.1321 ( 3852 PWs) bands (ev): -27.2074 -27.2074 -10.1149 -10.1149 -9.0243 -9.0243 -8.9677 -8.9677 -2.5220 -2.5220 -2.5083 -2.5083 0.6995 0.6995 0.7239 0.7239 0.7337 0.7337 0.8946 0.8946 1.0177 1.0177 1.0760 1.0760 1.0824 1.0824 1.1404 1.1404 1.2728 1.2728 1.3914 1.3914 3.0578 3.0578 3.1134 3.1134 4.1196 4.1196 5.7482 5.7482 5.9769 5.9769 5.9809 5.9809 10.5648 10.5648 10.5654 10.5654 11.6024 11.6024 12.3730 12.3730 k = 0.3333 0.5774 0.1453 ( 3864 PWs) bands (ev): -27.2074 -27.2074 -10.1149 -10.1149 -9.0243 -9.0243 -8.9677 -8.9677 -2.5224 -2.5224 -2.5088 -2.5088 0.6995 0.6995 0.7240 0.7240 0.7339 0.7339 0.8939 0.8939 1.0176 1.0176 1.0758 1.0758 1.0821 1.0821 1.1404 1.1404 1.2718 1.2718 1.3910 1.3910 3.0564 3.0564 3.1106 3.1106 4.1469 4.1469 5.7034 5.7034 5.9952 5.9952 6.0011 6.0011 10.4926 10.4926 10.4957 10.4957 11.6824 11.6824 12.4319 12.4319 k = 0.3333 0.5774 0.1585 ( 3849 PWs) bands (ev): -27.2074 -27.2074 -10.1149 -10.1149 -9.0243 -9.0243 -8.9677 -8.9677 -2.5228 -2.5228 -2.5093 -2.5093 0.6997 0.6997 0.7242 0.7242 0.7342 0.7342 0.8933 0.8933 1.0175 1.0175 1.0756 1.0756 1.0818 1.0818 1.1403 1.1403 1.2708 1.2708 1.3907 1.3907 3.0551 3.0551 3.1079 3.1079 4.1755 4.1755 5.6571 5.6571 6.0136 6.0136 6.0219 6.0219 10.4231 10.4231 10.4299 10.4299 11.7658 11.7658 12.4855 12.4855 k = 0.3333 0.5774 0.1717 ( 3855 PWs) bands (ev): -27.2074 -27.2074 -10.1149 -10.1149 -9.0242 -9.0242 -8.9677 -8.9677 -2.5231 -2.5231 -2.5098 -2.5098 0.6997 0.6997 0.7244 0.7244 0.7344 0.7344 0.8927 0.8927 1.0174 1.0174 1.0754 1.0754 1.0815 1.0815 1.1403 1.1403 1.2699 1.2699 1.3904 1.3904 3.0537 3.0537 3.1052 3.1052 4.2051 4.2051 5.6102 5.6102 6.0320 6.0320 6.0429 6.0429 10.3576 10.3576 10.3680 10.3680 11.8516 11.8516 12.5331 12.5331 k = 0.3333 0.5774 0.1849 ( 3855 PWs) bands (ev): -27.2074 -27.2074 -10.1149 -10.1149 -9.0242 -9.0242 -8.9677 -8.9677 -2.5235 -2.5235 -2.5103 -2.5103 0.6998 0.6998 0.7245 0.7245 0.7346 0.7346 0.8921 0.8921 1.0172 1.0172 1.0751 1.0751 1.0812 1.0812 1.1403 1.1403 1.2690 1.2690 1.3901 1.3901 3.0525 3.0525 3.1027 3.1027 4.2352 4.2352 5.5637 5.5637 6.0498 6.0498 6.0634 6.0634 10.2968 10.2968 10.3106 10.3106 11.9387 11.9387 12.5741 12.5741 k = 0.3333 0.5774 0.1981 ( 3855 PWs) bands (ev): -27.2074 -27.2074 -10.1149 -10.1149 -9.0241 -9.0241 -8.9677 -8.9677 -2.5238 -2.5238 -2.5108 -2.5108 0.6999 0.6999 0.7247 0.7247 0.7348 0.7348 0.8915 0.8915 1.0172 1.0172 1.0749 1.0749 1.0809 1.0809 1.1402 1.1402 1.2681 1.2681 1.3898 1.3898 3.0513 3.0513 3.1004 3.1004 4.2651 4.2651 5.5185 5.5185 6.0667 6.0667 6.0829 6.0829 10.2413 10.2413 10.2583 10.2583 12.0257 12.0257 12.6084 12.6084 k = 0.3333 0.5774 0.2113 ( 3837 PWs) bands (ev): -27.2074 -27.2074 -10.1149 -10.1149 -9.0241 -9.0241 -8.9677 -8.9677 -2.5241 -2.5241 -2.5112 -2.5112 0.7000 0.7000 0.7249 0.7249 0.7351 0.7351 0.8910 0.8910 1.0171 1.0171 1.0748 1.0748 1.0808 1.0808 1.1402 1.1402 1.2674 1.2674 1.3895 1.3895 3.0503 3.0503 3.0982 3.0982 4.2943 4.2943 5.4757 5.4757 6.0823 6.0823 6.1010 6.1010 10.1918 10.1918 10.2118 10.2118 12.1114 12.1114 12.6361 12.6361 k = 0.3333 0.5774 0.2245 ( 3840 PWs) bands (ev): -27.2074 -27.2074 -10.1149 -10.1149 -9.0241 -9.0241 -8.9677 -8.9677 -2.5244 -2.5244 -2.5115 -2.5115 0.7001 0.7001 0.7250 0.7250 0.7352 0.7352 0.8906 0.8906 1.0170 1.0170 1.0746 1.0746 1.0805 1.0805 1.1402 1.1402 1.2667 1.2667 1.3893 1.3893 3.0493 3.0493 3.0964 3.0964 4.3216 4.3216 5.4363 5.4363 6.0962 6.0962 6.1172 6.1172 10.1489 10.1489 10.1714 10.1714 12.1942 12.1942 12.6576 12.6576 k = 0.3333 0.5774 0.2377 ( 3846 PWs) bands (ev): -27.2074 -27.2074 -10.1149 -10.1149 -9.0241 -9.0241 -8.9677 -8.9677 -2.5246 -2.5246 -2.5118 -2.5118 0.7001 0.7001 0.7251 0.7251 0.7354 0.7354 0.8902 0.8902 1.0169 1.0169 1.0745 1.0745 1.0803 1.0803 1.1401 1.1401 1.2662 1.2662 1.3891 1.3891 3.0485 3.0485 3.0948 3.0948 4.3463 4.3463 5.4015 5.4015 6.1081 6.1081 6.1311 6.1311 10.1130 10.1130 10.1377 10.1377 12.2723 12.2723 12.6737 12.6737 k = 0.3333 0.5774 0.2509 ( 3852 PWs) bands (ev): -27.2074 -27.2074 -10.1149 -10.1149 -9.0240 -9.0240 -8.9677 -8.9677 -2.5248 -2.5248 -2.5121 -2.5121 0.7002 0.7002 0.7252 0.7252 0.7355 0.7355 0.8898 0.8898 1.0169 1.0169 1.0744 1.0744 1.0802 1.0802 1.1401 1.1401 1.2657 1.2657 1.3890 1.3890 3.0479 3.0479 3.0935 3.0935 4.3671 4.3671 5.3726 5.3726 6.1177 6.1177 6.1423 6.1423 10.0845 10.0845 10.1111 10.1111 12.3433 12.3433 12.6851 12.6851 k = 0.3333 0.5774 0.2641 ( 3849 PWs) bands (ev): -27.2074 -27.2074 -10.1149 -10.1149 -9.0240 -9.0240 -8.9677 -8.9677 -2.5249 -2.5249 -2.5123 -2.5123 0.7002 0.7002 0.7252 0.7252 0.7356 0.7356 0.8896 0.8896 1.0168 1.0168 1.0743 1.0743 1.0801 1.0801 1.1401 1.1401 1.2654 1.2654 1.3889 1.3889 3.0475 3.0475 3.0926 3.0926 4.3831 4.3831 5.3508 5.3508 6.1248 6.1248 6.1505 6.1505 10.0640 10.0640 10.0918 10.0918 12.4040 12.4040 12.6877 12.6877 k = 0.3333 0.5774 0.2773 ( 3846 PWs) bands (ev): -27.2074 -27.2074 -10.1149 -10.1149 -9.0240 -9.0240 -8.9677 -8.9677 -2.5250 -2.5250 -2.5124 -2.5124 0.7002 0.7002 0.7253 0.7253 0.7356 0.7356 0.8895 0.8895 1.0168 1.0168 1.0743 1.0743 1.0800 1.0800 1.1401 1.1401 1.2652 1.2652 1.3888 1.3888 3.0472 3.0472 3.0921 3.0921 4.3931 4.3931 5.3373 5.3373 6.1291 6.1291 6.1555 6.1555 10.0515 10.0515 10.0802 10.0802 12.4482 12.4482 12.6690 12.6690 k = 0.3333 0.5774 0.2905 ( 3834 PWs) bands (ev): -27.2074 -27.2074 -10.1149 -10.1149 -9.0240 -9.0240 -8.9677 -8.9677 -2.5250 -2.5250 -2.5124 -2.5124 0.7003 0.7003 0.7253 0.7253 0.7357 0.7357 0.8894 0.8894 1.0168 1.0168 1.0743 1.0743 1.0800 1.0800 1.1401 1.1401 1.2651 1.2651 1.3888 1.3888 3.0471 3.0471 3.0919 3.0919 4.3965 4.3965 5.3327 5.3327 6.1305 6.1305 6.1572 6.1572 10.0473 10.0473 10.0763 10.0763 12.4654 12.4654 12.6605 12.6605 Writing output data file SrxZnAsx2.save init_run : 0.26s CPU 0.36s WALL ( 1 calls) electrons : 122.89s CPU 125.14s 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 : 122.89s CPU 125.13s 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 : 0.07s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.04s WALL ( 311 calls) cegterg : 111.53s CPU 113.26s WALL ( 320 calls) Called by sum_band: Called by *egterg: h_psi : 57.68s CPU 59.23s WALL ( 6061 calls) s_psi : 3.96s CPU 3.82s WALL ( 6061 calls) g_psi : 0.16s CPU 0.19s WALL ( 5430 calls) cdiaghg : 44.96s CPU 45.51s WALL ( 5741 calls) cegterg:over : 4.92s CPU 4.97s WALL ( 5430 calls) cegterg:upda : 4.12s CPU 3.99s WALL ( 5430 calls) cegterg:last : 2.16s CPU 2.22s WALL ( 942 calls) cdiaghg:chol : 2.56s CPU 2.59s WALL ( 5741 calls) cdiaghg:inve : 1.72s CPU 1.74s WALL ( 5741 calls) cdiaghg:para : 2.88s CPU 2.87s WALL ( 11482 calls) Called by h_psi: h_psi:vloc : 49.17s CPU 50.40s WALL ( 6061 calls) h_psi:vnl : 8.40s CPU 8.67s WALL ( 6061 calls) add_vuspsi : 4.30s CPU 4.45s WALL ( 6061 calls) General routines calbec : 4.08s CPU 4.20s WALL ( 6061 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 45.50s CPU 46.73s WALL ( 686920 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.18s CPU 0.18s WALL ( 622 calls) Parallel routines fft_scatter : 17.89s CPU 18.31s WALL ( 686943 calls) PWSCF : 2m17.47s CPU 2m31.90s WALL This run was terminated on: 20:33:50 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=