Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 0:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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: ./NF.save/ file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 26 7 2132 1034 161 Max 43 27 8 2139 1059 170 Sum 1519 955 283 76809 37793 5907 bravais-lattice index = 14 lattice parameter (alat) = 8.2959 a.u. unit-cell volume = 790.6664 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.295897 celldm(2)= 1.000000 celldm(3)= 1.599089 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 1.599089 ) 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 0.625356 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) N 5.00 14.00670 N( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 306 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 2) = ( 0.0119048 0.0068732 -0.0000000), wk = 0.0032680 k( 3) = ( 0.0238095 0.0137464 -0.0000000), wk = 0.0032680 k( 4) = ( 0.0357143 0.0206197 -0.0000000), wk = 0.0032680 k( 5) = ( 0.0476191 0.0274929 -0.0000000), wk = 0.0032680 k( 6) = ( 0.0595238 0.0343661 -0.0000000), wk = 0.0032680 k( 7) = ( 0.0714286 0.0412393 -0.0000000), wk = 0.0032680 k( 8) = ( 0.0833333 0.0481125 -0.0000000), wk = 0.0032680 k( 9) = ( 0.0952381 0.0549857 -0.0000000), wk = 0.0032680 k( 10) = ( 0.1071429 0.0618590 -0.0000000), wk = 0.0032680 k( 11) = ( 0.1190476 0.0687322 -0.0000000), wk = 0.0032680 k( 12) = ( 0.1309524 0.0756054 -0.0000000), wk = 0.0032680 k( 13) = ( 0.1428571 0.0824786 -0.0000000), wk = 0.0032680 k( 14) = ( 0.1547619 0.0893518 -0.0000000), wk = 0.0032680 k( 15) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0032680 k( 16) = ( 0.1785714 0.1030983 -0.0000000), wk = 0.0032680 k( 17) = ( 0.1904762 0.1099715 -0.0000000), wk = 0.0032680 k( 18) = ( 0.2023810 0.1168447 -0.0000000), wk = 0.0032680 k( 19) = ( 0.2142857 0.1237179 -0.0000000), wk = 0.0032680 k( 20) = ( 0.2261905 0.1305911 -0.0000000), wk = 0.0032680 k( 21) = ( 0.2380952 0.1374644 -0.0000000), wk = 0.0032680 k( 22) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0032680 k( 23) = ( 0.2619048 0.1512108 -0.0000000), wk = 0.0032680 k( 24) = ( 0.2738095 0.1580840 -0.0000000), wk = 0.0032680 k( 25) = ( 0.2857143 0.1649572 -0.0000000), wk = 0.0032680 k( 26) = ( 0.2976190 0.1718304 -0.0000000), wk = 0.0032680 k( 27) = ( 0.3095238 0.1787037 -0.0000000), wk = 0.0032680 k( 28) = ( 0.3214286 0.1855769 -0.0000000), wk = 0.0032680 k( 29) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0032680 k( 30) = ( 0.3452381 0.1993233 -0.0000000), wk = 0.0032680 k( 31) = ( 0.3571429 0.2061965 -0.0000000), wk = 0.0032680 k( 32) = ( 0.3690476 0.2130697 -0.0000000), wk = 0.0032680 k( 33) = ( 0.3809524 0.2199430 -0.0000000), wk = 0.0032680 k( 34) = ( 0.3928571 0.2268162 -0.0000000), wk = 0.0032680 k( 35) = ( 0.4047619 0.2336894 -0.0000000), wk = 0.0032680 k( 36) = ( 0.4166667 0.2405626 -0.0000000), wk = 0.0032680 k( 37) = ( 0.4285714 0.2474358 -0.0000000), wk = 0.0032680 k( 38) = ( 0.4404762 0.2543090 -0.0000000), wk = 0.0032680 k( 39) = ( 0.4523810 0.2611823 -0.0000000), wk = 0.0032680 k( 40) = ( 0.4642857 0.2680555 -0.0000000), wk = 0.0032680 k( 41) = ( 0.4761905 0.2749287 -0.0000000), wk = 0.0032680 k( 42) = ( 0.4880952 0.2818019 -0.0000000), wk = 0.0032680 k( 43) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0032680 k( 44) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0032680 k( 45) = ( 0.4930556 0.3007033 -0.0000000), wk = 0.0032680 k( 46) = ( 0.4861111 0.3127314 -0.0000000), wk = 0.0032680 k( 47) = ( 0.4791667 0.3247595 -0.0000000), wk = 0.0032680 k( 48) = ( 0.4722222 0.3367877 -0.0000000), wk = 0.0032680 k( 49) = ( 0.4652778 0.3488158 -0.0000000), wk = 0.0032680 k( 50) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0032680 k( 51) = ( 0.4513889 0.3728720 -0.0000000), wk = 0.0032680 k( 52) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0032680 k( 53) = ( 0.4375000 0.3969283 -0.0000000), wk = 0.0032680 k( 54) = ( 0.4305556 0.4089564 -0.0000000), wk = 0.0032680 k( 55) = ( 0.4236111 0.4209846 -0.0000000), wk = 0.0032680 k( 56) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0032680 k( 57) = ( 0.4097222 0.4450408 -0.0000000), wk = 0.0032680 k( 58) = ( 0.4027778 0.4570690 -0.0000000), wk = 0.0032680 k( 59) = ( 0.3958333 0.4690971 -0.0000000), wk = 0.0032680 k( 60) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0032680 k( 61) = ( 0.3819444 0.4931534 -0.0000000), wk = 0.0032680 k( 62) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0032680 k( 63) = ( 0.3680556 0.5172096 -0.0000000), wk = 0.0032680 k( 64) = ( 0.3611111 0.5292377 -0.0000000), wk = 0.0032680 k( 65) = ( 0.3541667 0.5412659 -0.0000000), wk = 0.0032680 k( 66) = ( 0.3472222 0.5532940 -0.0000000), wk = 0.0032680 k( 67) = ( 0.3402778 0.5653221 -0.0000000), wk = 0.0032680 k( 68) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0032680 k( 69) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0032680 k( 70) = ( 0.3263889 0.5653221 -0.0000000), wk = 0.0032680 k( 71) = ( 0.3194444 0.5532940 -0.0000000), wk = 0.0032680 k( 72) = ( 0.3125000 0.5412659 -0.0000000), wk = 0.0032680 k( 73) = ( 0.3055556 0.5292378 -0.0000000), wk = 0.0032680 k( 74) = ( 0.2986111 0.5172096 -0.0000000), wk = 0.0032680 k( 75) = ( 0.2916667 0.5051815 -0.0000000), wk = 0.0032680 k( 76) = ( 0.2847222 0.4931534 -0.0000000), wk = 0.0032680 k( 77) = ( 0.2777778 0.4811252 -0.0000000), wk = 0.0032680 k( 78) = ( 0.2708333 0.4690971 -0.0000000), wk = 0.0032680 k( 79) = ( 0.2638889 0.4570690 -0.0000000), wk = 0.0032680 k( 80) = ( 0.2569444 0.4450408 -0.0000000), wk = 0.0032680 k( 81) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0032680 k( 82) = ( 0.2430556 0.4209846 -0.0000000), wk = 0.0032680 k( 83) = ( 0.2361111 0.4089564 -0.0000000), wk = 0.0032680 k( 84) = ( 0.2291667 0.3969283 -0.0000000), wk = 0.0032680 k( 85) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0032680 k( 86) = ( 0.2152778 0.3728721 -0.0000000), wk = 0.0032680 k( 87) = ( 0.2083333 0.3608439 -0.0000000), wk = 0.0032680 k( 88) = ( 0.2013889 0.3488158 -0.0000000), wk = 0.0032680 k( 89) = ( 0.1944444 0.3367876 -0.0000000), wk = 0.0032680 k( 90) = ( 0.1875000 0.3247595 -0.0000000), wk = 0.0032680 k( 91) = ( 0.1805556 0.3127314 -0.0000000), wk = 0.0032680 k( 92) = ( 0.1736111 0.3007033 -0.0000000), wk = 0.0032680 k( 93) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0032680 k( 94) = ( 0.1597222 0.2766470 -0.0000000), wk = 0.0032680 k( 95) = ( 0.1527778 0.2646189 -0.0000000), wk = 0.0032680 k( 96) = ( 0.1458333 0.2525907 -0.0000000), wk = 0.0032680 k( 97) = ( 0.1388889 0.2405626 -0.0000000), wk = 0.0032680 k( 98) = ( 0.1319444 0.2285345 -0.0000000), wk = 0.0032680 k( 99) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0032680 k( 100) = ( 0.1180556 0.2044782 -0.0000000), wk = 0.0032680 k( 101) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0032680 k( 102) = ( 0.1041667 0.1804220 -0.0000000), wk = 0.0032680 k( 103) = ( 0.0972222 0.1683938 -0.0000000), wk = 0.0032680 k( 104) = ( 0.0902778 0.1563657 -0.0000000), wk = 0.0032680 k( 105) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0032680 k( 106) = ( 0.0763889 0.1323094 -0.0000000), wk = 0.0032680 k( 107) = ( 0.0694444 0.1202813 -0.0000000), wk = 0.0032680 k( 108) = ( 0.0625000 0.1082532 -0.0000000), wk = 0.0032680 k( 109) = ( 0.0555556 0.0962251 -0.0000000), wk = 0.0032680 k( 110) = ( 0.0486111 0.0841969 -0.0000000), wk = 0.0032680 k( 111) = ( 0.0416667 0.0721688 -0.0000000), wk = 0.0032680 k( 112) = ( 0.0347222 0.0601406 -0.0000000), wk = 0.0032680 k( 113) = ( 0.0277778 0.0481125 -0.0000000), wk = 0.0032680 k( 114) = ( 0.0208333 0.0360844 -0.0000000), wk = 0.0032680 k( 115) = ( 0.0138889 0.0240563 -0.0000000), wk = 0.0032680 k( 116) = ( 0.0069444 0.0120281 -0.0000000), wk = 0.0032680 k( 117) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 118) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 119) = ( 0.0000000 0.0000000 0.0135947), wk = 0.0032680 k( 120) = ( 0.0000000 0.0000000 0.0271894), wk = 0.0032680 k( 121) = ( 0.0000000 0.0000000 0.0407841), wk = 0.0032680 k( 122) = ( 0.0000000 0.0000000 0.0543788), wk = 0.0032680 k( 123) = ( 0.0000000 0.0000000 0.0679735), wk = 0.0032680 k( 124) = ( 0.0000000 0.0000000 0.0815682), wk = 0.0032680 k( 125) = ( 0.0000000 0.0000000 0.0951629), wk = 0.0032680 k( 126) = ( 0.0000000 0.0000000 0.1087576), wk = 0.0032680 k( 127) = ( 0.0000000 0.0000000 0.1223523), wk = 0.0032680 k( 128) = ( 0.0000000 0.0000000 0.1359470), wk = 0.0032680 k( 129) = ( 0.0000000 0.0000000 0.1495417), wk = 0.0032680 k( 130) = ( 0.0000000 0.0000000 0.1631364), wk = 0.0032680 k( 131) = ( 0.0000000 0.0000000 0.1767311), wk = 0.0032680 k( 132) = ( 0.0000000 0.0000000 0.1903258), wk = 0.0032680 k( 133) = ( 0.0000000 0.0000000 0.2039205), wk = 0.0032680 k( 134) = ( 0.0000000 0.0000000 0.2175152), wk = 0.0032680 k( 135) = ( 0.0000000 0.0000000 0.2311099), wk = 0.0032680 k( 136) = ( 0.0000000 0.0000000 0.2447046), wk = 0.0032680 k( 137) = ( 0.0000000 0.0000000 0.2582993), wk = 0.0032680 k( 138) = ( 0.0000000 0.0000000 0.2718940), wk = 0.0032680 k( 139) = ( 0.0000000 0.0000000 0.2854887), wk = 0.0032680 k( 140) = ( 0.0000000 0.0000000 0.2990834), wk = 0.0032680 k( 141) = ( 0.0000000 0.0000000 0.3126781), wk = 0.0032680 k( 142) = ( 0.0000000 0.0000000 0.3126781), wk = 0.0032680 k( 143) = ( 0.0119048 0.0068732 0.3126781), wk = 0.0032680 k( 144) = ( 0.0238095 0.0137464 0.3126781), wk = 0.0032680 k( 145) = ( 0.0357143 0.0206197 0.3126781), wk = 0.0032680 k( 146) = ( 0.0476191 0.0274929 0.3126781), wk = 0.0032680 k( 147) = ( 0.0595238 0.0343661 0.3126781), wk = 0.0032680 k( 148) = ( 0.0714286 0.0412393 0.3126781), wk = 0.0032680 k( 149) = ( 0.0833333 0.0481125 0.3126781), wk = 0.0032680 k( 150) = ( 0.0952381 0.0549857 0.3126781), wk = 0.0032680 k( 151) = ( 0.1071429 0.0618590 0.3126781), wk = 0.0032680 k( 152) = ( 0.1190476 0.0687322 0.3126781), wk = 0.0032680 k( 153) = ( 0.1309524 0.0756054 0.3126781), wk = 0.0032680 k( 154) = ( 0.1428571 0.0824786 0.3126781), wk = 0.0032680 k( 155) = ( 0.1547619 0.0893518 0.3126781), wk = 0.0032680 k( 156) = ( 0.1666667 0.0962250 0.3126781), wk = 0.0032680 k( 157) = ( 0.1785714 0.1030983 0.3126781), wk = 0.0032680 k( 158) = ( 0.1904762 0.1099715 0.3126781), wk = 0.0032680 k( 159) = ( 0.2023810 0.1168447 0.3126781), wk = 0.0032680 k( 160) = ( 0.2142857 0.1237179 0.3126781), wk = 0.0032680 k( 161) = ( 0.2261905 0.1305911 0.3126781), wk = 0.0032680 k( 162) = ( 0.2380952 0.1374644 0.3126781), wk = 0.0032680 k( 163) = ( 0.2500000 0.1443376 0.3126781), wk = 0.0032680 k( 164) = ( 0.2619048 0.1512108 0.3126781), wk = 0.0032680 k( 165) = ( 0.2738095 0.1580840 0.3126781), wk = 0.0032680 k( 166) = ( 0.2857143 0.1649572 0.3126781), wk = 0.0032680 k( 167) = ( 0.2976190 0.1718304 0.3126781), wk = 0.0032680 k( 168) = ( 0.3095238 0.1787037 0.3126781), wk = 0.0032680 k( 169) = ( 0.3214286 0.1855769 0.3126781), wk = 0.0032680 k( 170) = ( 0.3333333 0.1924501 0.3126781), wk = 0.0032680 k( 171) = ( 0.3452381 0.1993233 0.3126781), wk = 0.0032680 k( 172) = ( 0.3571429 0.2061965 0.3126781), wk = 0.0032680 k( 173) = ( 0.3690476 0.2130697 0.3126781), wk = 0.0032680 k( 174) = ( 0.3809524 0.2199430 0.3126781), wk = 0.0032680 k( 175) = ( 0.3928571 0.2268162 0.3126781), wk = 0.0032680 k( 176) = ( 0.4047619 0.2336894 0.3126781), wk = 0.0032680 k( 177) = ( 0.4166667 0.2405626 0.3126781), wk = 0.0032680 k( 178) = ( 0.4285714 0.2474358 0.3126781), wk = 0.0032680 k( 179) = ( 0.4404762 0.2543090 0.3126781), wk = 0.0032680 k( 180) = ( 0.4523810 0.2611823 0.3126781), wk = 0.0032680 k( 181) = ( 0.4642857 0.2680555 0.3126781), wk = 0.0032680 k( 182) = ( 0.4761905 0.2749287 0.3126781), wk = 0.0032680 k( 183) = ( 0.4880952 0.2818019 0.3126781), wk = 0.0032680 k( 184) = ( 0.5000000 0.2886751 0.3126781), wk = 0.0032680 k( 185) = ( 0.5000000 0.2886751 0.3126781), wk = 0.0032680 k( 186) = ( 0.4930556 0.3007033 0.3126781), wk = 0.0032680 k( 187) = ( 0.4861111 0.3127314 0.3126781), wk = 0.0032680 k( 188) = ( 0.4791667 0.3247595 0.3126781), wk = 0.0032680 k( 189) = ( 0.4722222 0.3367877 0.3126781), wk = 0.0032680 k( 190) = ( 0.4652778 0.3488158 0.3126781), wk = 0.0032680 k( 191) = ( 0.4583333 0.3608439 0.3126781), wk = 0.0032680 k( 192) = ( 0.4513889 0.3728720 0.3126781), wk = 0.0032680 k( 193) = ( 0.4444444 0.3849002 0.3126781), wk = 0.0032680 k( 194) = ( 0.4375000 0.3969283 0.3126781), wk = 0.0032680 k( 195) = ( 0.4305556 0.4089564 0.3126781), wk = 0.0032680 k( 196) = ( 0.4236111 0.4209846 0.3126781), wk = 0.0032680 k( 197) = ( 0.4166667 0.4330127 0.3126781), wk = 0.0032680 k( 198) = ( 0.4097222 0.4450408 0.3126781), wk = 0.0032680 k( 199) = ( 0.4027778 0.4570690 0.3126781), wk = 0.0032680 k( 200) = ( 0.3958333 0.4690971 0.3126781), wk = 0.0032680 k( 201) = ( 0.3888889 0.4811252 0.3126781), wk = 0.0032680 k( 202) = ( 0.3819444 0.4931534 0.3126781), wk = 0.0032680 k( 203) = ( 0.3750000 0.5051815 0.3126781), wk = 0.0032680 k( 204) = ( 0.3680556 0.5172096 0.3126781), wk = 0.0032680 k( 205) = ( 0.3611111 0.5292377 0.3126781), wk = 0.0032680 k( 206) = ( 0.3541667 0.5412659 0.3126781), wk = 0.0032680 k( 207) = ( 0.3472222 0.5532940 0.3126781), wk = 0.0032680 k( 208) = ( 0.3402778 0.5653221 0.3126781), wk = 0.0032680 k( 209) = ( 0.3333333 0.5773503 0.3126781), wk = 0.0032680 k( 210) = ( 0.3333333 0.5773503 0.3126781), wk = 0.0032680 k( 211) = ( 0.3263889 0.5653221 0.3126781), wk = 0.0032680 k( 212) = ( 0.3194444 0.5532940 0.3126781), wk = 0.0032680 k( 213) = ( 0.3125000 0.5412659 0.3126781), wk = 0.0032680 k( 214) = ( 0.3055556 0.5292378 0.3126781), wk = 0.0032680 k( 215) = ( 0.2986111 0.5172096 0.3126781), wk = 0.0032680 k( 216) = ( 0.2916667 0.5051815 0.3126781), wk = 0.0032680 k( 217) = ( 0.2847222 0.4931534 0.3126781), wk = 0.0032680 k( 218) = ( 0.2777778 0.4811252 0.3126781), wk = 0.0032680 k( 219) = ( 0.2708333 0.4690971 0.3126781), wk = 0.0032680 k( 220) = ( 0.2638889 0.4570690 0.3126781), wk = 0.0032680 k( 221) = ( 0.2569444 0.4450408 0.3126781), wk = 0.0032680 k( 222) = ( 0.2500000 0.4330127 0.3126781), wk = 0.0032680 k( 223) = ( 0.2430556 0.4209846 0.3126781), wk = 0.0032680 k( 224) = ( 0.2361111 0.4089564 0.3126781), wk = 0.0032680 k( 225) = ( 0.2291667 0.3969283 0.3126781), wk = 0.0032680 k( 226) = ( 0.2222222 0.3849002 0.3126781), wk = 0.0032680 k( 227) = ( 0.2152778 0.3728721 0.3126781), wk = 0.0032680 k( 228) = ( 0.2083333 0.3608439 0.3126781), wk = 0.0032680 k( 229) = ( 0.2013889 0.3488158 0.3126781), wk = 0.0032680 k( 230) = ( 0.1944444 0.3367876 0.3126781), wk = 0.0032680 k( 231) = ( 0.1875000 0.3247595 0.3126781), wk = 0.0032680 k( 232) = ( 0.1805556 0.3127314 0.3126781), wk = 0.0032680 k( 233) = ( 0.1736111 0.3007033 0.3126781), wk = 0.0032680 k( 234) = ( 0.1666667 0.2886751 0.3126781), wk = 0.0032680 k( 235) = ( 0.1597222 0.2766470 0.3126781), wk = 0.0032680 k( 236) = ( 0.1527778 0.2646189 0.3126781), wk = 0.0032680 k( 237) = ( 0.1458333 0.2525907 0.3126781), wk = 0.0032680 k( 238) = ( 0.1388889 0.2405626 0.3126781), wk = 0.0032680 k( 239) = ( 0.1319444 0.2285345 0.3126781), wk = 0.0032680 k( 240) = ( 0.1250000 0.2165064 0.3126781), wk = 0.0032680 k( 241) = ( 0.1180556 0.2044782 0.3126781), wk = 0.0032680 k( 242) = ( 0.1111111 0.1924501 0.3126781), wk = 0.0032680 k( 243) = ( 0.1041667 0.1804220 0.3126781), wk = 0.0032680 k( 244) = ( 0.0972222 0.1683938 0.3126781), wk = 0.0032680 k( 245) = ( 0.0902778 0.1563657 0.3126781), wk = 0.0032680 k( 246) = ( 0.0833333 0.1443376 0.3126781), wk = 0.0032680 k( 247) = ( 0.0763889 0.1323094 0.3126781), wk = 0.0032680 k( 248) = ( 0.0694444 0.1202813 0.3126781), wk = 0.0032680 k( 249) = ( 0.0625000 0.1082532 0.3126781), wk = 0.0032680 k( 250) = ( 0.0555556 0.0962251 0.3126781), wk = 0.0032680 k( 251) = ( 0.0486111 0.0841969 0.3126781), wk = 0.0032680 k( 252) = ( 0.0416667 0.0721688 0.3126781), wk = 0.0032680 k( 253) = ( 0.0347222 0.0601406 0.3126781), wk = 0.0032680 k( 254) = ( 0.0277778 0.0481125 0.3126781), wk = 0.0032680 k( 255) = ( 0.0208333 0.0360844 0.3126781), wk = 0.0032680 k( 256) = ( 0.0138889 0.0240563 0.3126781), wk = 0.0032680 k( 257) = ( 0.0069444 0.0120281 0.3126781), wk = 0.0032680 k( 258) = ( 0.0000000 0.0000000 0.3126781), wk = 0.0032680 k( 259) = ( 0.5000000 0.2886751 0.3126781), wk = 0.0032680 k( 260) = ( 0.5000000 0.2886751 0.2990834), wk = 0.0032680 k( 261) = ( 0.5000000 0.2886751 0.2854887), wk = 0.0032680 k( 262) = ( 0.5000000 0.2886751 0.2718940), wk = 0.0032680 k( 263) = ( 0.5000000 0.2886751 0.2582993), wk = 0.0032680 k( 264) = ( 0.5000000 0.2886751 0.2447046), wk = 0.0032680 k( 265) = ( 0.5000000 0.2886751 0.2311099), wk = 0.0032680 k( 266) = ( 0.5000000 0.2886751 0.2175152), wk = 0.0032680 k( 267) = ( 0.5000000 0.2886751 0.2039205), wk = 0.0032680 k( 268) = ( 0.5000000 0.2886751 0.1903258), wk = 0.0032680 k( 269) = ( 0.5000000 0.2886751 0.1767311), wk = 0.0032680 k( 270) = ( 0.5000000 0.2886751 0.1631364), wk = 0.0032680 k( 271) = ( 0.5000000 0.2886751 0.1495417), wk = 0.0032680 k( 272) = ( 0.5000000 0.2886751 0.1359470), wk = 0.0032680 k( 273) = ( 0.5000000 0.2886751 0.1223523), wk = 0.0032680 k( 274) = ( 0.5000000 0.2886751 0.1087576), wk = 0.0032680 k( 275) = ( 0.5000000 0.2886751 0.0951629), wk = 0.0032680 k( 276) = ( 0.5000000 0.2886751 0.0815682), wk = 0.0032680 k( 277) = ( 0.5000000 0.2886751 0.0679735), wk = 0.0032680 k( 278) = ( 0.5000000 0.2886751 0.0543788), wk = 0.0032680 k( 279) = ( 0.5000000 0.2886751 0.0407841), wk = 0.0032680 k( 280) = ( 0.5000000 0.2886751 0.0271894), wk = 0.0032680 k( 281) = ( 0.5000000 0.2886751 0.0135947), wk = 0.0032680 k( 282) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0032680 k( 283) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0032680 k( 284) = ( 0.3333333 0.5773503 0.0135947), wk = 0.0032680 k( 285) = ( 0.3333333 0.5773503 0.0271894), wk = 0.0032680 k( 286) = ( 0.3333333 0.5773503 0.0407841), wk = 0.0032680 k( 287) = ( 0.3333333 0.5773503 0.0543788), wk = 0.0032680 k( 288) = ( 0.3333333 0.5773503 0.0679735), wk = 0.0032680 k( 289) = ( 0.3333333 0.5773503 0.0815682), wk = 0.0032680 k( 290) = ( 0.3333333 0.5773503 0.0951629), wk = 0.0032680 k( 291) = ( 0.3333333 0.5773503 0.1087576), wk = 0.0032680 k( 292) = ( 0.3333333 0.5773503 0.1223523), wk = 0.0032680 k( 293) = ( 0.3333333 0.5773503 0.1359470), wk = 0.0032680 k( 294) = ( 0.3333333 0.5773503 0.1495417), wk = 0.0032680 k( 295) = ( 0.3333333 0.5773503 0.1631364), wk = 0.0032680 k( 296) = ( 0.3333333 0.5773503 0.1767311), wk = 0.0032680 k( 297) = ( 0.3333333 0.5773503 0.1903258), wk = 0.0032680 k( 298) = ( 0.3333333 0.5773503 0.2039205), wk = 0.0032680 k( 299) = ( 0.3333333 0.5773503 0.2175152), wk = 0.0032680 k( 300) = ( 0.3333333 0.5773503 0.2311099), wk = 0.0032680 k( 301) = ( 0.3333333 0.5773503 0.2447046), wk = 0.0032680 k( 302) = ( 0.3333333 0.5773503 0.2582993), wk = 0.0032680 k( 303) = ( 0.3333333 0.5773503 0.2718940), wk = 0.0032680 k( 304) = ( 0.3333333 0.5773503 0.2854887), wk = 0.0032680 k( 305) = ( 0.3333333 0.5773503 0.2990834), wk = 0.0032680 k( 306) = ( 0.3333333 0.5773503 0.3126781), wk = 0.0032680 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 2) = ( 0.0119048 0.0000000 0.0000000), wk = 0.0032680 k( 3) = ( 0.0238095 0.0000000 0.0000000), wk = 0.0032680 k( 4) = ( 0.0357143 -0.0000000 0.0000000), wk = 0.0032680 k( 5) = ( 0.0476191 0.0000000 0.0000000), wk = 0.0032680 k( 6) = ( 0.0595238 -0.0000000 0.0000000), wk = 0.0032680 k( 7) = ( 0.0714286 -0.0000000 0.0000000), wk = 0.0032680 k( 8) = ( 0.0833333 -0.0000000 0.0000000), wk = 0.0032680 k( 9) = ( 0.0952381 0.0000000 0.0000000), wk = 0.0032680 k( 10) = ( 0.1071429 -0.0000000 0.0000000), wk = 0.0032680 k( 11) = ( 0.1190476 -0.0000000 0.0000000), wk = 0.0032680 k( 12) = ( 0.1309524 0.0000000 0.0000000), wk = 0.0032680 k( 13) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0032680 k( 14) = ( 0.1547619 0.0000000 0.0000000), wk = 0.0032680 k( 15) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0032680 k( 16) = ( 0.1785714 -0.0000000 0.0000000), wk = 0.0032680 k( 17) = ( 0.1904762 0.0000000 -0.0000000), wk = 0.0032680 k( 18) = ( 0.2023810 -0.0000000 0.0000000), wk = 0.0032680 k( 19) = ( 0.2142857 -0.0000000 0.0000000), wk = 0.0032680 k( 20) = ( 0.2261905 -0.0000000 0.0000000), wk = 0.0032680 k( 21) = ( 0.2380952 -0.0000000 0.0000000), wk = 0.0032680 k( 22) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0032680 k( 23) = ( 0.2619048 0.0000000 0.0000000), wk = 0.0032680 k( 24) = ( 0.2738095 -0.0000000 0.0000000), wk = 0.0032680 k( 25) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0032680 k( 26) = ( 0.2976190 -0.0000000 0.0000000), wk = 0.0032680 k( 27) = ( 0.3095238 -0.0000000 -0.0000000), wk = 0.0032680 k( 28) = ( 0.3214286 -0.0000000 0.0000000), wk = 0.0032680 k( 29) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0032680 k( 30) = ( 0.3452381 -0.0000000 -0.0000000), wk = 0.0032680 k( 31) = ( 0.3571429 -0.0000000 0.0000000), wk = 0.0032680 k( 32) = ( 0.3690476 -0.0000000 0.0000000), wk = 0.0032680 k( 33) = ( 0.3809524 0.0000000 -0.0000000), wk = 0.0032680 k( 34) = ( 0.3928571 0.0000000 0.0000000), wk = 0.0032680 k( 35) = ( 0.4047619 -0.0000000 0.0000000), wk = 0.0032680 k( 36) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0032680 k( 37) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0032680 k( 38) = ( 0.4404762 -0.0000000 0.0000000), wk = 0.0032680 k( 39) = ( 0.4523810 -0.0000000 0.0000000), wk = 0.0032680 k( 40) = ( 0.4642857 -0.0000000 0.0000000), wk = 0.0032680 k( 41) = ( 0.4761905 -0.0000000 0.0000000), wk = 0.0032680 k( 42) = ( 0.4880952 -0.0000000 0.0000000), wk = 0.0032680 k( 43) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0032680 k( 44) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0032680 k( 45) = ( 0.4930556 0.0138889 0.0000000), wk = 0.0032680 k( 46) = ( 0.4861111 0.0277778 0.0000000), wk = 0.0032680 k( 47) = ( 0.4791667 0.0416667 0.0000000), wk = 0.0032680 k( 48) = ( 0.4722222 0.0555556 0.0000000), wk = 0.0032680 k( 49) = ( 0.4652778 0.0694444 0.0000000), wk = 0.0032680 k( 50) = ( 0.4583333 0.0833333 0.0000000), wk = 0.0032680 k( 51) = ( 0.4513889 0.0972222 0.0000000), wk = 0.0032680 k( 52) = ( 0.4444444 0.1111111 -0.0000000), wk = 0.0032680 k( 53) = ( 0.4375000 0.1250000 -0.0000000), wk = 0.0032680 k( 54) = ( 0.4305556 0.1388889 -0.0000000), wk = 0.0032680 k( 55) = ( 0.4236111 0.1527778 -0.0000000), wk = 0.0032680 k( 56) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0032680 k( 57) = ( 0.4097222 0.1805556 0.0000000), wk = 0.0032680 k( 58) = ( 0.4027778 0.1944444 0.0000000), wk = 0.0032680 k( 59) = ( 0.3958333 0.2083333 -0.0000000), wk = 0.0032680 k( 60) = ( 0.3888889 0.2222222 0.0000000), wk = 0.0032680 k( 61) = ( 0.3819444 0.2361111 -0.0000000), wk = 0.0032680 k( 62) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0032680 k( 63) = ( 0.3680556 0.2638889 0.0000000), wk = 0.0032680 k( 64) = ( 0.3611111 0.2777778 -0.0000000), wk = 0.0032680 k( 65) = ( 0.3541667 0.2916667 0.0000000), wk = 0.0032680 k( 66) = ( 0.3472222 0.3055556 -0.0000000), wk = 0.0032680 k( 67) = ( 0.3402778 0.3194444 0.0000000), wk = 0.0032680 k( 68) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0032680 k( 69) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0032680 k( 70) = ( 0.3263889 0.3263889 0.0000000), wk = 0.0032680 k( 71) = ( 0.3194444 0.3194444 -0.0000000), wk = 0.0032680 k( 72) = ( 0.3125000 0.3125000 -0.0000000), wk = 0.0032680 k( 73) = ( 0.3055556 0.3055556 -0.0000000), wk = 0.0032680 k( 74) = ( 0.2986111 0.2986111 -0.0000000), wk = 0.0032680 k( 75) = ( 0.2916667 0.2916667 -0.0000000), wk = 0.0032680 k( 76) = ( 0.2847222 0.2847222 0.0000000), wk = 0.0032680 k( 77) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0032680 k( 78) = ( 0.2708333 0.2708333 0.0000000), wk = 0.0032680 k( 79) = ( 0.2638889 0.2638889 -0.0000000), wk = 0.0032680 k( 80) = ( 0.2569444 0.2569444 -0.0000000), wk = 0.0032680 k( 81) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0032680 k( 82) = ( 0.2430556 0.2430556 0.0000000), wk = 0.0032680 k( 83) = ( 0.2361111 0.2361111 -0.0000000), wk = 0.0032680 k( 84) = ( 0.2291667 0.2291667 0.0000000), wk = 0.0032680 k( 85) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0032680 k( 86) = ( 0.2152778 0.2152778 0.0000000), wk = 0.0032680 k( 87) = ( 0.2083333 0.2083333 -0.0000000), wk = 0.0032680 k( 88) = ( 0.2013889 0.2013889 -0.0000000), wk = 0.0032680 k( 89) = ( 0.1944444 0.1944444 0.0000000), wk = 0.0032680 k( 90) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0032680 k( 91) = ( 0.1805556 0.1805556 -0.0000000), wk = 0.0032680 k( 92) = ( 0.1736111 0.1736111 0.0000000), wk = 0.0032680 k( 93) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0032680 k( 94) = ( 0.1597222 0.1597222 -0.0000000), wk = 0.0032680 k( 95) = ( 0.1527778 0.1527778 -0.0000000), wk = 0.0032680 k( 96) = ( 0.1458333 0.1458333 0.0000000), wk = 0.0032680 k( 97) = ( 0.1388889 0.1388889 -0.0000000), wk = 0.0032680 k( 98) = ( 0.1319444 0.1319444 0.0000000), wk = 0.0032680 k( 99) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0032680 k( 100) = ( 0.1180556 0.1180556 -0.0000000), wk = 0.0032680 k( 101) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0032680 k( 102) = ( 0.1041667 0.1041667 -0.0000000), wk = 0.0032680 k( 103) = ( 0.0972222 0.0972222 0.0000000), wk = 0.0032680 k( 104) = ( 0.0902778 0.0902778 -0.0000000), wk = 0.0032680 k( 105) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0032680 k( 106) = ( 0.0763889 0.0763889 -0.0000000), wk = 0.0032680 k( 107) = ( 0.0694444 0.0694444 0.0000000), wk = 0.0032680 k( 108) = ( 0.0625000 0.0625000 0.0000000), wk = 0.0032680 k( 109) = ( 0.0555556 0.0555556 0.0000000), wk = 0.0032680 k( 110) = ( 0.0486111 0.0486111 0.0000000), wk = 0.0032680 k( 111) = ( 0.0416667 0.0416667 0.0000000), wk = 0.0032680 k( 112) = ( 0.0347222 0.0347222 0.0000000), wk = 0.0032680 k( 113) = ( 0.0277778 0.0277778 0.0000000), wk = 0.0032680 k( 114) = ( 0.0208333 0.0208333 0.0000000), wk = 0.0032680 k( 115) = ( 0.0138889 0.0138889 0.0000000), wk = 0.0032680 k( 116) = ( 0.0069444 0.0069444 -0.0000000), wk = 0.0032680 k( 117) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 118) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 119) = ( 0.0000000 0.0000000 0.0217391), wk = 0.0032680 k( 120) = ( 0.0000000 0.0000000 0.0434783), wk = 0.0032680 k( 121) = ( 0.0000000 0.0000000 0.0652174), wk = 0.0032680 k( 122) = ( 0.0000000 0.0000000 0.0869565), wk = 0.0032680 k( 123) = ( 0.0000000 0.0000000 0.1086957), wk = 0.0032680 k( 124) = ( 0.0000000 0.0000000 0.1304348), wk = 0.0032680 k( 125) = ( 0.0000000 0.0000000 0.1521739), wk = 0.0032680 k( 126) = ( 0.0000000 0.0000000 0.1739130), wk = 0.0032680 k( 127) = ( 0.0000000 0.0000000 0.1956522), wk = 0.0032680 k( 128) = ( 0.0000000 0.0000000 0.2173913), wk = 0.0032680 k( 129) = ( 0.0000000 0.0000000 0.2391304), wk = 0.0032680 k( 130) = ( 0.0000000 0.0000000 0.2608696), wk = 0.0032680 k( 131) = ( 0.0000000 0.0000000 0.2826087), wk = 0.0032680 k( 132) = ( 0.0000000 0.0000000 0.3043478), wk = 0.0032680 k( 133) = ( 0.0000000 0.0000000 0.3260870), wk = 0.0032680 k( 134) = ( 0.0000000 0.0000000 0.3478261), wk = 0.0032680 k( 135) = ( 0.0000000 0.0000000 0.3695652), wk = 0.0032680 k( 136) = ( 0.0000000 0.0000000 0.3913044), wk = 0.0032680 k( 137) = ( 0.0000000 0.0000000 0.4130435), wk = 0.0032680 k( 138) = ( 0.0000000 0.0000000 0.4347826), wk = 0.0032680 k( 139) = ( 0.0000000 0.0000000 0.4565217), wk = 0.0032680 k( 140) = ( 0.0000000 0.0000000 0.4782609), wk = 0.0032680 k( 141) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032680 k( 142) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032680 k( 143) = ( 0.0119048 0.0000000 0.5000000), wk = 0.0032680 k( 144) = ( 0.0238095 0.0000000 0.5000000), wk = 0.0032680 k( 145) = ( 0.0357143 -0.0000000 0.5000000), wk = 0.0032680 k( 146) = ( 0.0476191 0.0000000 0.5000000), wk = 0.0032680 k( 147) = ( 0.0595238 -0.0000000 0.5000000), wk = 0.0032680 k( 148) = ( 0.0714286 -0.0000000 0.5000000), wk = 0.0032680 k( 149) = ( 0.0833333 -0.0000000 0.5000000), wk = 0.0032680 k( 150) = ( 0.0952381 0.0000000 0.5000000), wk = 0.0032680 k( 151) = ( 0.1071429 -0.0000000 0.5000000), wk = 0.0032680 k( 152) = ( 0.1190476 -0.0000000 0.5000000), wk = 0.0032680 k( 153) = ( 0.1309524 0.0000000 0.5000000), wk = 0.0032680 k( 154) = ( 0.1428571 -0.0000000 0.5000000), wk = 0.0032680 k( 155) = ( 0.1547619 0.0000000 0.5000000), wk = 0.0032680 k( 156) = ( 0.1666667 -0.0000000 0.5000000), wk = 0.0032680 k( 157) = ( 0.1785714 -0.0000000 0.5000000), wk = 0.0032680 k( 158) = ( 0.1904762 0.0000000 0.5000000), wk = 0.0032680 k( 159) = ( 0.2023810 -0.0000000 0.5000000), wk = 0.0032680 k( 160) = ( 0.2142857 -0.0000000 0.5000000), wk = 0.0032680 k( 161) = ( 0.2261905 -0.0000000 0.5000000), wk = 0.0032680 k( 162) = ( 0.2380952 -0.0000000 0.5000000), wk = 0.0032680 k( 163) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0032680 k( 164) = ( 0.2619048 0.0000000 0.5000000), wk = 0.0032680 k( 165) = ( 0.2738095 -0.0000000 0.5000000), wk = 0.0032680 k( 166) = ( 0.2857143 0.0000000 0.5000000), wk = 0.0032680 k( 167) = ( 0.2976190 -0.0000000 0.5000000), wk = 0.0032680 k( 168) = ( 0.3095238 -0.0000000 0.5000000), wk = 0.0032680 k( 169) = ( 0.3214286 -0.0000000 0.5000000), wk = 0.0032680 k( 170) = ( 0.3333333 -0.0000000 0.5000000), wk = 0.0032680 k( 171) = ( 0.3452381 -0.0000000 0.5000000), wk = 0.0032680 k( 172) = ( 0.3571429 -0.0000000 0.5000000), wk = 0.0032680 k( 173) = ( 0.3690476 -0.0000000 0.5000000), wk = 0.0032680 k( 174) = ( 0.3809524 0.0000000 0.5000000), wk = 0.0032680 k( 175) = ( 0.3928571 0.0000000 0.5000000), wk = 0.0032680 k( 176) = ( 0.4047619 -0.0000000 0.5000000), wk = 0.0032680 k( 177) = ( 0.4166667 0.0000000 0.5000000), wk = 0.0032680 k( 178) = ( 0.4285714 -0.0000000 0.5000000), wk = 0.0032680 k( 179) = ( 0.4404762 -0.0000000 0.5000000), wk = 0.0032680 k( 180) = ( 0.4523810 -0.0000000 0.5000000), wk = 0.0032680 k( 181) = ( 0.4642857 -0.0000000 0.5000000), wk = 0.0032680 k( 182) = ( 0.4761905 -0.0000000 0.5000000), wk = 0.0032680 k( 183) = ( 0.4880952 -0.0000000 0.5000000), wk = 0.0032680 k( 184) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0032680 k( 185) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0032680 k( 186) = ( 0.4930556 0.0138889 0.5000000), wk = 0.0032680 k( 187) = ( 0.4861111 0.0277778 0.5000000), wk = 0.0032680 k( 188) = ( 0.4791667 0.0416667 0.5000000), wk = 0.0032680 k( 189) = ( 0.4722222 0.0555556 0.5000000), wk = 0.0032680 k( 190) = ( 0.4652778 0.0694444 0.5000000), wk = 0.0032680 k( 191) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0032680 k( 192) = ( 0.4513889 0.0972222 0.5000000), wk = 0.0032680 k( 193) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0032680 k( 194) = ( 0.4375000 0.1250000 0.5000000), wk = 0.0032680 k( 195) = ( 0.4305556 0.1388889 0.5000000), wk = 0.0032680 k( 196) = ( 0.4236111 0.1527778 0.5000000), wk = 0.0032680 k( 197) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0032680 k( 198) = ( 0.4097222 0.1805556 0.5000000), wk = 0.0032680 k( 199) = ( 0.4027778 0.1944444 0.5000000), wk = 0.0032680 k( 200) = ( 0.3958333 0.2083333 0.5000000), wk = 0.0032680 k( 201) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0032680 k( 202) = ( 0.3819444 0.2361111 0.5000000), wk = 0.0032680 k( 203) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0032680 k( 204) = ( 0.3680556 0.2638889 0.5000000), wk = 0.0032680 k( 205) = ( 0.3611111 0.2777778 0.5000000), wk = 0.0032680 k( 206) = ( 0.3541667 0.2916667 0.5000000), wk = 0.0032680 k( 207) = ( 0.3472222 0.3055556 0.5000000), wk = 0.0032680 k( 208) = ( 0.3402778 0.3194444 0.5000000), wk = 0.0032680 k( 209) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0032680 k( 210) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0032680 k( 211) = ( 0.3263889 0.3263889 0.5000000), wk = 0.0032680 k( 212) = ( 0.3194444 0.3194444 0.5000000), wk = 0.0032680 k( 213) = ( 0.3125000 0.3125000 0.5000000), wk = 0.0032680 k( 214) = ( 0.3055556 0.3055556 0.5000000), wk = 0.0032680 k( 215) = ( 0.2986111 0.2986111 0.5000000), wk = 0.0032680 k( 216) = ( 0.2916667 0.2916667 0.5000000), wk = 0.0032680 k( 217) = ( 0.2847222 0.2847222 0.5000000), wk = 0.0032680 k( 218) = ( 0.2777778 0.2777778 0.5000000), wk = 0.0032680 k( 219) = ( 0.2708333 0.2708333 0.5000000), wk = 0.0032680 k( 220) = ( 0.2638889 0.2638889 0.5000000), wk = 0.0032680 k( 221) = ( 0.2569444 0.2569444 0.5000000), wk = 0.0032680 k( 222) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0032680 k( 223) = ( 0.2430556 0.2430556 0.5000000), wk = 0.0032680 k( 224) = ( 0.2361111 0.2361111 0.5000000), wk = 0.0032680 k( 225) = ( 0.2291667 0.2291667 0.5000000), wk = 0.0032680 k( 226) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0032680 k( 227) = ( 0.2152778 0.2152778 0.5000000), wk = 0.0032680 k( 228) = ( 0.2083333 0.2083333 0.5000000), wk = 0.0032680 k( 229) = ( 0.2013889 0.2013889 0.5000000), wk = 0.0032680 k( 230) = ( 0.1944444 0.1944444 0.5000000), wk = 0.0032680 k( 231) = ( 0.1875000 0.1875000 0.5000000), wk = 0.0032680 k( 232) = ( 0.1805556 0.1805556 0.5000000), wk = 0.0032680 k( 233) = ( 0.1736111 0.1736111 0.5000000), wk = 0.0032680 k( 234) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0032680 k( 235) = ( 0.1597222 0.1597222 0.5000000), wk = 0.0032680 k( 236) = ( 0.1527778 0.1527778 0.5000000), wk = 0.0032680 k( 237) = ( 0.1458333 0.1458333 0.5000000), wk = 0.0032680 k( 238) = ( 0.1388889 0.1388889 0.5000000), wk = 0.0032680 k( 239) = ( 0.1319444 0.1319444 0.5000000), wk = 0.0032680 k( 240) = ( 0.1250000 0.1250000 0.5000000), wk = 0.0032680 k( 241) = ( 0.1180556 0.1180556 0.5000000), wk = 0.0032680 k( 242) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0032680 k( 243) = ( 0.1041667 0.1041667 0.5000000), wk = 0.0032680 k( 244) = ( 0.0972222 0.0972222 0.5000000), wk = 0.0032680 k( 245) = ( 0.0902778 0.0902778 0.5000000), wk = 0.0032680 k( 246) = ( 0.0833333 0.0833333 0.5000000), wk = 0.0032680 k( 247) = ( 0.0763889 0.0763889 0.5000000), wk = 0.0032680 k( 248) = ( 0.0694444 0.0694444 0.5000000), wk = 0.0032680 k( 249) = ( 0.0625000 0.0625000 0.5000000), wk = 0.0032680 k( 250) = ( 0.0555556 0.0555556 0.5000000), wk = 0.0032680 k( 251) = ( 0.0486111 0.0486111 0.5000000), wk = 0.0032680 k( 252) = ( 0.0416667 0.0416667 0.5000000), wk = 0.0032680 k( 253) = ( 0.0347222 0.0347222 0.5000000), wk = 0.0032680 k( 254) = ( 0.0277778 0.0277778 0.5000000), wk = 0.0032680 k( 255) = ( 0.0208333 0.0208333 0.5000000), wk = 0.0032680 k( 256) = ( 0.0138889 0.0138889 0.5000000), wk = 0.0032680 k( 257) = ( 0.0069444 0.0069444 0.5000000), wk = 0.0032680 k( 258) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032680 k( 259) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0032680 k( 260) = ( 0.5000000 -0.0000000 0.4782609), wk = 0.0032680 k( 261) = ( 0.5000000 -0.0000000 0.4565217), wk = 0.0032680 k( 262) = ( 0.5000000 -0.0000000 0.4347826), wk = 0.0032680 k( 263) = ( 0.5000000 -0.0000000 0.4130435), wk = 0.0032680 k( 264) = ( 0.5000000 -0.0000000 0.3913044), wk = 0.0032680 k( 265) = ( 0.5000000 -0.0000000 0.3695652), wk = 0.0032680 k( 266) = ( 0.5000000 -0.0000000 0.3478261), wk = 0.0032680 k( 267) = ( 0.5000000 -0.0000000 0.3260870), wk = 0.0032680 k( 268) = ( 0.5000000 -0.0000000 0.3043478), wk = 0.0032680 k( 269) = ( 0.5000000 -0.0000000 0.2826087), wk = 0.0032680 k( 270) = ( 0.5000000 -0.0000000 0.2608696), wk = 0.0032680 k( 271) = ( 0.5000000 -0.0000000 0.2391304), wk = 0.0032680 k( 272) = ( 0.5000000 -0.0000000 0.2173913), wk = 0.0032680 k( 273) = ( 0.5000000 -0.0000000 0.1956522), wk = 0.0032680 k( 274) = ( 0.5000000 -0.0000000 0.1739130), wk = 0.0032680 k( 275) = ( 0.5000000 -0.0000000 0.1521739), wk = 0.0032680 k( 276) = ( 0.5000000 -0.0000000 0.1304348), wk = 0.0032680 k( 277) = ( 0.5000000 -0.0000000 0.1086957), wk = 0.0032680 k( 278) = ( 0.5000000 -0.0000000 0.0869565), wk = 0.0032680 k( 279) = ( 0.5000000 -0.0000000 0.0652174), wk = 0.0032680 k( 280) = ( 0.5000000 -0.0000000 0.0434783), wk = 0.0032680 k( 281) = ( 0.5000000 -0.0000000 0.0217391), wk = 0.0032680 k( 282) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0032680 k( 283) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0032680 k( 284) = ( 0.3333333 0.3333333 0.0217391), wk = 0.0032680 k( 285) = ( 0.3333333 0.3333333 0.0434783), wk = 0.0032680 k( 286) = ( 0.3333333 0.3333333 0.0652174), wk = 0.0032680 k( 287) = ( 0.3333333 0.3333333 0.0869565), wk = 0.0032680 k( 288) = ( 0.3333333 0.3333333 0.1086957), wk = 0.0032680 k( 289) = ( 0.3333333 0.3333333 0.1304348), wk = 0.0032680 k( 290) = ( 0.3333333 0.3333333 0.1521739), wk = 0.0032680 k( 291) = ( 0.3333333 0.3333333 0.1739130), wk = 0.0032680 k( 292) = ( 0.3333333 0.3333333 0.1956522), wk = 0.0032680 k( 293) = ( 0.3333333 0.3333333 0.2173913), wk = 0.0032680 k( 294) = ( 0.3333333 0.3333333 0.2391304), wk = 0.0032680 k( 295) = ( 0.3333333 0.3333333 0.2608696), wk = 0.0032680 k( 296) = ( 0.3333333 0.3333333 0.2826087), wk = 0.0032680 k( 297) = ( 0.3333333 0.3333333 0.3043478), wk = 0.0032680 k( 298) = ( 0.3333333 0.3333333 0.3260870), wk = 0.0032680 k( 299) = ( 0.3333333 0.3333333 0.3478261), wk = 0.0032680 k( 300) = ( 0.3333333 0.3333333 0.3695652), wk = 0.0032680 k( 301) = ( 0.3333333 0.3333333 0.3913044), wk = 0.0032680 k( 302) = ( 0.3333333 0.3333333 0.4130435), wk = 0.0032680 k( 303) = ( 0.3333333 0.3333333 0.4347826), wk = 0.0032680 k( 304) = ( 0.3333333 0.3333333 0.4565217), wk = 0.0032680 k( 305) = ( 0.3333333 0.3333333 0.4782609), wk = 0.0032680 k( 306) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0032680 Dense grid: 76809 G-vectors FFT dimensions: ( 48, 48, 75) Smooth grid: 37793 G-vectors FFT dimensions: ( 40, 40, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 270, 32) NL pseudopotentials 0.12 Mb ( 135, 56) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2134) G-vector shells 0.01 Mb ( 1044) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.53 Mb ( 270, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.05 Mb ( 56, 2, 32) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./NF.save/charge-density.dat Starting wfc are 32 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.3 secs Computing kpt #: 2 total cpu time spent up to now is 1.5 secs Computing kpt #: 3 total cpu time spent up to now is 1.7 secs Computing kpt #: 4 total cpu time spent up to now is 1.9 secs Computing kpt #: 5 total cpu time spent up to now is 2.1 secs Computing kpt #: 6 total cpu time spent up to now is 2.3 secs Computing kpt #: 7 total cpu time spent up to now is 2.6 secs Computing kpt #: 8 total cpu time spent up to now is 2.8 secs Computing kpt #: 9 total cpu time spent up to now is 3.0 secs Computing kpt #: 10 total cpu time spent up to now is 3.2 secs Computing kpt #: 11 total cpu time spent up to now is 3.4 secs Computing kpt #: 12 total cpu time spent up to now is 3.7 secs Computing kpt #: 13 total cpu time spent up to now is 3.9 secs Computing kpt #: 14 total cpu time spent up to now is 4.1 secs Computing kpt #: 15 total cpu time spent up to now is 4.3 secs Computing kpt #: 16 total cpu time spent up to now is 4.6 secs Computing kpt #: 17 total cpu time spent up to now is 4.8 secs Computing kpt #: 18 total cpu time spent up to now is 5.0 secs Computing kpt #: 19 total cpu time spent up to now is 5.2 secs Computing kpt #: 20 total cpu time spent up to now is 5.4 secs Computing kpt #: 21 total cpu time spent up to now is 5.6 secs Computing kpt #: 22 total cpu time spent up to now is 5.9 secs Computing kpt #: 23 total cpu time spent up to now is 6.1 secs Computing kpt #: 24 total cpu time spent up to now is 6.3 secs Computing kpt #: 25 total cpu time spent up to now is 6.5 secs Computing kpt #: 26 total cpu time spent up to now is 6.8 secs Computing kpt #: 27 total cpu time spent up to now is 7.0 secs Computing kpt #: 28 total cpu time spent up to now is 7.2 secs Computing kpt #: 29 total cpu time spent up to now is 7.4 secs Computing kpt #: 30 total cpu time spent up to now is 7.6 secs Computing kpt #: 31 total cpu time spent up to now is 7.9 secs Computing kpt #: 32 total cpu time spent up to now is 8.1 secs Computing kpt #: 33 total cpu time spent up to now is 8.3 secs Computing kpt #: 34 total cpu time spent up to now is 8.5 secs Computing kpt #: 35 total cpu time spent up to now is 8.7 secs Computing kpt #: 36 total cpu time spent up to now is 9.0 secs Computing kpt #: 37 total cpu time spent up to now is 9.2 secs Computing kpt #: 38 total cpu time spent up to now is 9.4 secs Computing kpt #: 39 total cpu time spent up to now is 9.6 secs Computing kpt #: 40 total cpu time spent up to now is 9.8 secs Computing kpt #: 41 total cpu time spent up to now is 10.1 secs Computing kpt #: 42 total cpu time spent up to now is 10.3 secs Computing kpt #: 43 total cpu time spent up to now is 10.5 secs Computing kpt #: 44 total cpu time spent up to now is 10.7 secs Computing kpt #: 45 total cpu time spent up to now is 10.9 secs Computing kpt #: 46 total cpu time spent up to now is 11.1 secs Computing kpt #: 47 total cpu time spent up to now is 11.4 secs Computing kpt #: 48 total cpu time spent up to now is 11.6 secs Computing kpt #: 49 total cpu time spent up to now is 11.8 secs Computing kpt #: 50 total cpu time spent up to now is 12.0 secs Computing kpt #: 51 total cpu time spent up to now is 12.2 secs Computing kpt #: 52 total cpu time spent up to now is 12.4 secs Computing kpt #: 53 total cpu time spent up to now is 12.6 secs Computing kpt #: 54 total cpu time spent up to now is 12.9 secs Computing kpt #: 55 total cpu time spent up to now is 13.1 secs Computing kpt #: 56 total cpu time spent up to now is 13.3 secs Computing kpt #: 57 total cpu time spent up to now is 13.5 secs Computing kpt #: 58 total cpu time spent up to now is 13.7 secs Computing kpt #: 59 total cpu time spent up to now is 14.0 secs Computing kpt #: 60 total cpu time spent up to now is 14.2 secs Computing kpt #: 61 total cpu time spent up to now is 14.4 secs Computing kpt #: 62 total cpu time spent up to now is 14.6 secs Computing kpt #: 63 total cpu time spent up to now is 14.8 secs Computing kpt #: 64 total cpu time spent up to now is 15.0 secs Computing kpt #: 65 total cpu time spent up to now is 15.2 secs Computing kpt #: 66 total cpu time spent up to now is 15.5 secs Computing kpt #: 67 total cpu time spent up to now is 15.7 secs Computing kpt #: 68 total cpu time spent up to now is 15.9 secs Computing kpt #: 69 total cpu time spent up to now is 16.1 secs Computing kpt #: 70 total cpu time spent up to now is 16.3 secs Computing kpt #: 71 total cpu time spent up to now is 16.5 secs Computing kpt #: 72 total cpu time spent up to now is 16.8 secs Computing kpt #: 73 total cpu time spent up to now is 17.0 secs Computing kpt #: 74 total cpu time spent up to now is 17.2 secs Computing kpt #: 75 total cpu time spent up to now is 17.4 secs Computing kpt #: 76 total cpu time spent up to now is 17.6 secs Computing kpt #: 77 total cpu time spent up to now is 17.8 secs Computing kpt #: 78 total cpu time spent up to now is 18.1 secs Computing kpt #: 79 total cpu time spent up to now is 18.3 secs Computing kpt #: 80 total cpu time spent up to now is 18.5 secs Computing kpt #: 81 total cpu time spent up to now is 18.7 secs Computing kpt #: 82 total cpu time spent up to now is 18.9 secs Computing kpt #: 83 total cpu time spent up to now is 19.1 secs Computing kpt #: 84 total cpu time spent up to now is 19.6 secs Computing kpt #: 85 total cpu time spent up to now is 19.8 secs Computing kpt #: 86 total cpu time spent up to now is 20.0 secs Computing kpt #: 87 total cpu time spent up to now is 20.2 secs Computing kpt #: 88 total cpu time spent up to now is 20.4 secs Computing kpt #: 89 total cpu time spent up to now is 20.7 secs Computing kpt #: 90 total cpu time spent up to now is 20.9 secs Computing kpt #: 91 total cpu time spent up to now is 21.1 secs Computing kpt #: 92 total cpu time spent up to now is 21.3 secs Computing kpt #: 93 total cpu time spent up to now is 21.6 secs Computing kpt #: 94 total cpu time spent up to now is 21.8 secs Computing kpt #: 95 total cpu time spent up to now is 22.0 secs Computing kpt #: 96 total cpu time spent up to now is 22.2 secs Computing kpt #: 97 total cpu time spent up to now is 22.4 secs Computing kpt #: 98 total cpu time spent up to now is 22.7 secs Computing kpt #: 99 total cpu time spent up to now is 22.9 secs Computing kpt #: 100 total cpu time spent up to now is 23.1 secs Computing kpt #: 101 total cpu time spent up to now is 23.3 secs Computing kpt #: 102 total cpu time spent up to now is 23.5 secs Computing kpt #: 103 total cpu time spent up to now is 23.8 secs Computing kpt #: 104 total cpu time spent up to now is 24.0 secs Computing kpt #: 105 total cpu time spent up to now is 24.2 secs Computing kpt #: 106 total cpu time spent up to now is 24.4 secs Computing kpt #: 107 total cpu time spent up to now is 24.6 secs Computing kpt #: 108 total cpu time spent up to now is 24.9 secs Computing kpt #: 109 total cpu time spent up to now is 25.1 secs Computing kpt #: 110 total cpu time spent up to now is 25.3 secs Computing kpt #: 111 total cpu time spent up to now is 25.5 secs Computing kpt #: 112 total cpu time spent up to now is 25.7 secs Computing kpt #: 113 total cpu time spent up to now is 26.0 secs Computing kpt #: 114 total cpu time spent up to now is 26.2 secs Computing kpt #: 115 total cpu time spent up to now is 26.4 secs Computing kpt #: 116 total cpu time spent up to now is 26.6 secs Computing kpt #: 117 total cpu time spent up to now is 26.8 secs Computing kpt #: 118 total cpu time spent up to now is 26.9 secs Computing kpt #: 119 total cpu time spent up to now is 27.1 secs Computing kpt #: 120 total cpu time spent up to now is 27.4 secs Computing kpt #: 121 total cpu time spent up to now is 27.6 secs Computing kpt #: 122 total cpu time spent up to now is 27.8 secs Computing kpt #: 123 total cpu time spent up to now is 28.0 secs Computing kpt #: 124 total cpu time spent up to now is 28.2 secs Computing kpt #: 125 total cpu time spent up to now is 28.4 secs Computing kpt #: 126 total cpu time spent up to now is 28.7 secs Computing kpt #: 127 total cpu time spent up to now is 28.9 secs Computing kpt #: 128 total cpu time spent up to now is 29.1 secs Computing kpt #: 129 total cpu time spent up to now is 29.3 secs Computing kpt #: 130 total cpu time spent up to now is 29.6 secs Computing kpt #: 131 total cpu time spent up to now is 29.8 secs Computing kpt #: 132 total cpu time spent up to now is 30.0 secs Computing kpt #: 133 total cpu time spent up to now is 30.2 secs Computing kpt #: 134 total cpu time spent up to now is 30.4 secs Computing kpt #: 135 total cpu time spent up to now is 30.7 secs Computing kpt #: 136 total cpu time spent up to now is 30.9 secs Computing kpt #: 137 total cpu time spent up to now is 31.1 secs Computing kpt #: 138 total cpu time spent up to now is 31.3 secs Computing kpt #: 139 total cpu time spent up to now is 31.5 secs Computing kpt #: 140 total cpu time spent up to now is 31.8 secs Computing kpt #: 141 total cpu time spent up to now is 32.0 secs Computing kpt #: 142 total cpu time spent up to now is 32.2 secs Computing kpt #: 143 total cpu time spent up to now is 32.4 secs Computing kpt #: 144 total cpu time spent up to now is 32.6 secs Computing kpt #: 145 total cpu time spent up to now is 32.9 secs Computing kpt #: 146 total cpu time spent up to now is 33.1 secs Computing kpt #: 147 total cpu time spent up to now is 33.3 secs Computing kpt #: 148 total cpu time spent up to now is 33.5 secs Computing kpt #: 149 total cpu time spent up to now is 33.8 secs Computing kpt #: 150 total cpu time spent up to now is 34.0 secs Computing kpt #: 151 total cpu time spent up to now is 34.2 secs Computing kpt #: 152 total cpu time spent up to now is 34.4 secs Computing kpt #: 153 total cpu time spent up to now is 34.6 secs Computing kpt #: 154 total cpu time spent up to now is 34.8 secs Computing kpt #: 155 total cpu time spent up to now is 35.1 secs Computing kpt #: 156 total cpu time spent up to now is 35.3 secs Computing kpt #: 157 total cpu time spent up to now is 35.5 secs Computing kpt #: 158 total cpu time spent up to now is 35.7 secs Computing kpt #: 159 total cpu time spent up to now is 36.0 secs Computing kpt #: 160 total cpu time spent up to now is 36.2 secs Computing kpt #: 161 total cpu time spent up to now is 36.4 secs Computing kpt #: 162 total cpu time spent up to now is 36.6 secs Computing kpt #: 163 total cpu time spent up to now is 36.8 secs Computing kpt #: 164 total cpu time spent up to now is 37.0 secs Computing kpt #: 165 total cpu time spent up to now is 37.3 secs Computing kpt #: 166 total cpu time spent up to now is 37.5 secs Computing kpt #: 167 total cpu time spent up to now is 37.7 secs Computing kpt #: 168 total cpu time spent up to now is 37.9 secs Computing kpt #: 169 total cpu time spent up to now is 38.1 secs Computing kpt #: 170 total cpu time spent up to now is 38.3 secs Computing kpt #: 171 total cpu time spent up to now is 38.6 secs Computing kpt #: 172 total cpu time spent up to now is 38.8 secs Computing kpt #: 173 total cpu time spent up to now is 39.0 secs Computing kpt #: 174 total cpu time spent up to now is 39.2 secs Computing kpt #: 175 total cpu time spent up to now is 39.4 secs Computing kpt #: 176 total cpu time spent up to now is 39.7 secs Computing kpt #: 177 total cpu time spent up to now is 39.9 secs Computing kpt #: 178 total cpu time spent up to now is 40.1 secs Computing kpt #: 179 total cpu time spent up to now is 40.3 secs Computing kpt #: 180 total cpu time spent up to now is 40.5 secs Computing kpt #: 181 total cpu time spent up to now is 40.8 secs Computing kpt #: 182 total cpu time spent up to now is 41.0 secs Computing kpt #: 183 total cpu time spent up to now is 41.2 secs Computing kpt #: 184 total cpu time spent up to now is 41.4 secs Computing kpt #: 185 total cpu time spent up to now is 41.7 secs Computing kpt #: 186 total cpu time spent up to now is 41.9 secs Computing kpt #: 187 total cpu time spent up to now is 42.1 secs Computing kpt #: 188 total cpu time spent up to now is 42.3 secs Computing kpt #: 189 total cpu time spent up to now is 42.5 secs Computing kpt #: 190 total cpu time spent up to now is 42.7 secs Computing kpt #: 191 total cpu time spent up to now is 43.0 secs Computing kpt #: 192 total cpu time spent up to now is 43.2 secs Computing kpt #: 193 total cpu time spent up to now is 43.4 secs Computing kpt #: 194 total cpu time spent up to now is 43.6 secs Computing kpt #: 195 total cpu time spent up to now is 43.8 secs Computing kpt #: 196 total cpu time spent up to now is 44.0 secs Computing kpt #: 197 total cpu time spent up to now is 44.2 secs Computing kpt #: 198 total cpu time spent up to now is 44.4 secs Computing kpt #: 199 total cpu time spent up to now is 44.6 secs Computing kpt #: 200 total cpu time spent up to now is 44.8 secs Computing kpt #: 201 total cpu time spent up to now is 45.1 secs Computing kpt #: 202 total cpu time spent up to now is 45.3 secs Computing kpt #: 203 total cpu time spent up to now is 45.5 secs Computing kpt #: 204 total cpu time spent up to now is 45.7 secs Computing kpt #: 205 total cpu time spent up to now is 45.9 secs Computing kpt #: 206 total cpu time spent up to now is 46.2 secs Computing kpt #: 207 total cpu time spent up to now is 46.4 secs Computing kpt #: 208 total cpu time spent up to now is 46.6 secs Computing kpt #: 209 total cpu time spent up to now is 46.8 secs Computing kpt #: 210 total cpu time spent up to now is 47.0 secs Computing kpt #: 211 total cpu time spent up to now is 47.3 secs Computing kpt #: 212 total cpu time spent up to now is 47.5 secs Computing kpt #: 213 total cpu time spent up to now is 47.7 secs Computing kpt #: 214 total cpu time spent up to now is 47.9 secs Computing kpt #: 215 total cpu time spent up to now is 48.1 secs Computing kpt #: 216 total cpu time spent up to now is 48.3 secs Computing kpt #: 217 total cpu time spent up to now is 48.6 secs Computing kpt #: 218 total cpu time spent up to now is 48.8 secs Computing kpt #: 219 total cpu time spent up to now is 49.0 secs Computing kpt #: 220 total cpu time spent up to now is 49.2 secs Computing kpt #: 221 total cpu time spent up to now is 49.4 secs Computing kpt #: 222 total cpu time spent up to now is 49.6 secs Computing kpt #: 223 total cpu time spent up to now is 49.9 secs Computing kpt #: 224 total cpu time spent up to now is 50.1 secs Computing kpt #: 225 total cpu time spent up to now is 50.3 secs Computing kpt #: 226 total cpu time spent up to now is 50.5 secs Computing kpt #: 227 total cpu time spent up to now is 50.7 secs Computing kpt #: 228 total cpu time spent up to now is 51.0 secs Computing kpt #: 229 total cpu time spent up to now is 51.2 secs Computing kpt #: 230 total cpu time spent up to now is 51.4 secs Computing kpt #: 231 total cpu time spent up to now is 51.6 secs Computing kpt #: 232 total cpu time spent up to now is 51.8 secs Computing kpt #: 233 total cpu time spent up to now is 52.0 secs Computing kpt #: 234 total cpu time spent up to now is 52.2 secs Computing kpt #: 235 total cpu time spent up to now is 52.5 secs Computing kpt #: 236 total cpu time spent up to now is 52.7 secs Computing kpt #: 237 total cpu time spent up to now is 52.9 secs Computing kpt #: 238 total cpu time spent up to now is 53.1 secs Computing kpt #: 239 total cpu time spent up to now is 53.3 secs Computing kpt #: 240 total cpu time spent up to now is 53.6 secs Computing kpt #: 241 total cpu time spent up to now is 53.8 secs Computing kpt #: 242 total cpu time spent up to now is 54.0 secs Computing kpt #: 243 total cpu time spent up to now is 54.2 secs Computing kpt #: 244 total cpu time spent up to now is 54.4 secs Computing kpt #: 245 total cpu time spent up to now is 54.6 secs Computing kpt #: 246 total cpu time spent up to now is 54.9 secs Computing kpt #: 247 total cpu time spent up to now is 55.1 secs Computing kpt #: 248 total cpu time spent up to now is 55.3 secs Computing kpt #: 249 total cpu time spent up to now is 55.5 secs Computing kpt #: 250 total cpu time spent up to now is 55.7 secs Computing kpt #: 251 total cpu time spent up to now is 55.9 secs Computing kpt #: 252 total cpu time spent up to now is 56.2 secs Computing kpt #: 253 total cpu time spent up to now is 56.4 secs Computing kpt #: 254 total cpu time spent up to now is 56.6 secs Computing kpt #: 255 total cpu time spent up to now is 56.8 secs Computing kpt #: 256 total cpu time spent up to now is 57.0 secs Computing kpt #: 257 total cpu time spent up to now is 57.2 secs Computing kpt #: 258 total cpu time spent up to now is 57.5 secs Computing kpt #: 259 total cpu time spent up to now is 57.7 secs Computing kpt #: 260 total cpu time spent up to now is 57.9 secs Computing kpt #: 261 total cpu time spent up to now is 58.1 secs Computing kpt #: 262 total cpu time spent up to now is 58.3 secs Computing kpt #: 263 total cpu time spent up to now is 58.5 secs Computing kpt #: 264 total cpu time spent up to now is 58.8 secs Computing kpt #: 265 total cpu time spent up to now is 59.0 secs Computing kpt #: 266 total cpu time spent up to now is 59.2 secs Computing kpt #: 267 total cpu time spent up to now is 59.4 secs Computing kpt #: 268 total cpu time spent up to now is 59.6 secs Computing kpt #: 269 total cpu time spent up to now is 59.8 secs Computing kpt #: 270 total cpu time spent up to now is 60.1 secs Computing kpt #: 271 total cpu time spent up to now is 60.3 secs Computing kpt #: 272 total cpu time spent up to now is 60.5 secs Computing kpt #: 273 total cpu time spent up to now is 60.7 secs Computing kpt #: 274 total cpu time spent up to now is 60.9 secs Computing kpt #: 275 total cpu time spent up to now is 61.2 secs Computing kpt #: 276 total cpu time spent up to now is 61.4 secs Computing kpt #: 277 total cpu time spent up to now is 61.6 secs Computing kpt #: 278 total cpu time spent up to now is 61.8 secs Computing kpt #: 279 total cpu time spent up to now is 62.0 secs Computing kpt #: 280 total cpu time spent up to now is 62.3 secs Computing kpt #: 281 total cpu time spent up to now is 62.5 secs Computing kpt #: 282 total cpu time spent up to now is 62.7 secs Computing kpt #: 283 total cpu time spent up to now is 62.9 secs Computing kpt #: 284 total cpu time spent up to now is 63.1 secs Computing kpt #: 285 total cpu time spent up to now is 63.3 secs Computing kpt #: 286 total cpu time spent up to now is 63.6 secs Computing kpt #: 287 total cpu time spent up to now is 63.8 secs Computing kpt #: 288 total cpu time spent up to now is 64.0 secs Computing kpt #: 289 total cpu time spent up to now is 64.2 secs Computing kpt #: 290 total cpu time spent up to now is 64.4 secs Computing kpt #: 291 total cpu time spent up to now is 64.6 secs Computing kpt #: 292 total cpu time spent up to now is 64.8 secs Computing kpt #: 293 total cpu time spent up to now is 65.1 secs Computing kpt #: 294 total cpu time spent up to now is 65.3 secs Computing kpt #: 295 total cpu time spent up to now is 65.5 secs Computing kpt #: 296 total cpu time spent up to now is 65.7 secs Computing kpt #: 297 total cpu time spent up to now is 65.9 secs Computing kpt #: 298 total cpu time spent up to now is 66.2 secs Computing kpt #: 299 total cpu time spent up to now is 66.4 secs Computing kpt #: 300 total cpu time spent up to now is 66.6 secs Computing kpt #: 301 total cpu time spent up to now is 66.8 secs Computing kpt #: 302 total cpu time spent up to now is 67.0 secs Computing kpt #: 303 total cpu time spent up to now is 67.3 secs Computing kpt #: 304 total cpu time spent up to now is 67.5 secs Computing kpt #: 305 total cpu time spent up to now is 67.7 secs Computing kpt #: 306 total cpu time spent up to now is 67.9 secs ethr = 4.17E-08, avg # of iterations = 6.0 total cpu time spent up to now is 67.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4709 PWs) bands (ev): -25.1140 -25.1140 -25.0959 -25.0959 -16.7787 -16.7787 -16.7630 -16.7630 -6.7819 -6.7819 -6.6519 -6.6519 -6.6196 -6.6196 -6.5594 -6.5594 -6.4927 -6.4927 -6.4680 -6.4680 -4.9224 -4.9224 -4.9023 -4.9023 -4.8900 -4.8900 -4.8692 -4.8692 -4.7765 -4.7765 -4.7566 -4.7566 k = 0.0119 0.0069-0.0000 ( 4703 PWs) bands (ev): -25.1140 -25.1140 -25.0959 -25.0959 -16.7787 -16.7787 -16.7630 -16.7630 -6.7860 -6.7800 -6.6546 -6.6483 -6.6191 -6.6190 -6.5599 -6.5591 -6.4932 -6.4924 -6.4681 -6.4681 -4.9226 -4.9224 -4.9024 -4.9024 -4.8915 -4.8906 -4.8691 -4.8689 -4.7761 -4.7757 -4.7561 -4.7561 k = 0.0238 0.0137-0.0000 ( 4713 PWs) bands (ev): -25.1139 -25.1139 -25.0959 -25.0959 -16.7787 -16.7787 -16.7630 -16.7630 -6.7919 -6.7805 -6.6562 -6.6449 -6.6179 -6.6168 -6.5607 -6.5591 -6.4940 -6.4924 -6.4685 -6.4685 -4.9228 -4.9224 -4.9025 -4.9025 -4.8948 -4.8931 -4.8687 -4.8684 -4.7747 -4.7740 -4.7547 -4.7547 k = 0.0357 0.0206-0.0000 ( 4715 PWs) bands (ev): -25.1138 -25.1138 -25.0959 -25.0959 -16.7788 -16.7788 -16.7631 -16.7631 -6.7992 -6.7834 -6.6567 -6.6428 -6.6158 -6.6122 -6.5618 -6.5595 -6.4950 -6.4926 -6.4691 -6.4690 -4.9232 -4.9226 -4.9028 -4.9027 -4.8997 -4.8973 -4.8680 -4.8676 -4.7724 -4.7716 -4.7523 -4.7523 k = 0.0476 0.0275-0.0000 ( 4715 PWs) bands (ev): -25.1137 -25.1137 -25.0958 -25.0958 -16.7789 -16.7788 -16.7633 -16.7633 -6.8075 -6.7883 -6.6567 -6.6425 -6.6125 -6.6052 -6.5631 -6.5601 -6.4962 -6.4930 -6.4699 -6.4698 -4.9240 -4.9232 -4.9065 -4.9039 -4.9024 -4.9017 -4.8670 -4.8665 -4.7696 -4.7687 -4.7490 -4.7489 k = 0.0595 0.0344-0.0000 ( 4719 PWs) bands (ev): -25.1135 -25.1135 -25.0957 -25.0957 -16.7789 -16.7789 -16.7634 -16.7634 -6.8165 -6.7947 -6.6568 -6.6437 -6.6080 -6.5965 -6.5647 -6.5610 -6.4977 -6.4938 -6.4710 -6.4708 -4.9253 -4.9242 -4.9139 -4.9102 -4.9022 -4.9019 -4.8656 -4.8651 -4.7665 -4.7656 -4.7448 -4.7446 k = 0.0714 0.0412-0.0000 ( 4713 PWs) bands (ev): -25.1133 -25.1133 -25.0956 -25.0956 -16.7790 -16.7790 -16.7636 -16.7636 -6.8259 -6.8023 -6.6576 -6.6460 -6.6022 -6.5866 -6.5663 -6.5622 -6.4994 -6.4948 -6.4723 -6.4718 -4.9273 -4.9260 -4.9223 -4.9178 -4.9014 -4.9010 -4.8639 -4.8634 -4.7632 -4.7623 -4.7398 -4.7395 k = 0.0833 0.0481-0.0000 ( 4715 PWs) bands (ev): -25.1130 -25.1130 -25.0955 -25.0955 -16.7791 -16.7791 -16.7639 -16.7639 -6.8355 -6.8107 -6.6591 -6.6490 -6.5958 -6.5761 -6.5678 -6.5637 -6.5013 -6.4961 -6.4737 -6.4730 -4.9314 -4.9307 -4.9282 -4.9253 -4.9000 -4.8997 -4.8619 -4.8614 -4.7596 -4.7589 -4.7343 -4.7339 k = 0.0952 0.0550-0.0000 ( 4722 PWs) bands (ev): -25.1128 -25.1128 -25.0954 -25.0954 -16.7793 -16.7792 -16.7642 -16.7642 -6.8451 -6.8196 -6.6615 -6.6526 -6.5896 -6.5683 -6.5665 -6.5643 -6.5034 -6.4978 -6.4753 -6.4741 -4.9409 -4.9375 -4.9313 -4.9308 -4.8981 -4.8978 -4.8596 -4.8592 -4.7559 -4.7553 -4.7283 -4.7280 k = 0.1071 0.0619-0.0000 ( 4732 PWs) bands (ev): -25.1124 -25.1124 -25.0953 -25.0953 -16.7794 -16.7794 -16.7645 -16.7645 -6.8548 -6.8287 -6.6646 -6.6568 -6.5859 -6.5678 -6.5661 -6.5543 -6.5056 -6.4998 -6.4770 -6.4753 -4.9508 -4.9466 -4.9349 -4.9348 -4.8957 -4.8954 -4.8571 -4.8566 -4.7520 -4.7514 -4.7221 -4.7219 k = 0.1190 0.0687-0.0000 ( 4736 PWs) bands (ev): -25.1121 -25.1121 -25.0952 -25.0952 -16.7795 -16.7795 -16.7648 -16.7648 -6.8643 -6.8378 -6.6683 -6.6614 -6.5859 -6.5702 -6.5600 -6.5439 -6.5078 -6.5022 -6.4787 -6.4765 -4.9610 -4.9563 -4.9390 -4.9389 -4.8929 -4.8926 -4.8542 -4.8539 -4.7479 -4.7474 -4.7158 -4.7156 k = 0.1310 0.0756-0.0000 ( 4736 PWs) bands (ev): -25.1117 -25.1117 -25.0950 -25.0950 -16.7797 -16.7797 -16.7652 -16.7652 -6.8737 -6.8470 -6.6725 -6.6663 -6.5882 -6.5730 -6.5518 -6.5344 -6.5093 -6.5050 -6.4805 -6.4775 -4.9714 -4.9663 -4.9433 -4.9433 -4.8897 -4.8895 -4.8511 -4.8508 -4.7435 -4.7431 -4.7095 -4.7093 k = 0.1429 0.0825-0.0000 ( 4722 PWs) bands (ev): -25.1113 -25.1113 -25.0948 -25.0948 -16.7799 -16.7798 -16.7656 -16.7656 -6.8827 -6.8560 -6.6772 -6.6716 -6.5917 -6.5761 -6.5427 -6.5276 -6.5088 -6.5080 -6.4821 -6.4785 -4.9818 -4.9766 -4.9481 -4.9480 -4.8862 -4.8861 -4.8478 -4.8476 -4.7390 -4.7386 -4.7032 -4.7031 k = 0.1548 0.0894-0.0000 ( 4724 PWs) bands (ev): -25.1109 -25.1109 -25.0947 -25.0947 -16.7800 -16.7800 -16.7660 -16.7660 -6.8915 -6.8648 -6.6823 -6.6772 -6.5958 -6.5796 -6.5335 -6.5257 -6.5112 -6.5042 -6.4833 -6.4794 -4.9923 -4.9869 -4.9530 -4.9528 -4.8825 -4.8824 -4.8443 -4.8441 -4.7343 -4.7339 -4.6969 -4.6969 k = 0.1667 0.0962-0.0000 ( 4734 PWs) bands (ev): -25.1104 -25.1104 -25.0945 -25.0945 -16.7802 -16.7802 -16.7664 -16.7664 -6.9000 -6.8733 -6.6877 -6.6830 -6.6005 -6.5834 -6.5273 -6.5251 -6.5138 -6.4978 -6.4833 -6.4802 -5.0028 -4.9972 -4.9581 -4.9578 -4.8785 -4.8784 -4.8406 -4.8405 -4.7293 -4.7290 -4.6909 -4.6908 k = 0.1786 0.1031-0.0000 ( 4734 PWs) bands (ev): -25.1099 -25.1099 -25.0943 -25.0943 -16.7804 -16.7804 -16.7669 -16.7669 -6.9081 -6.8816 -6.6934 -6.6890 -6.6055 -6.5876 -6.5304 -6.5221 -6.5115 -6.4940 -6.4810 -6.4799 -5.0132 -5.0075 -4.9633 -4.9628 -4.8743 -4.8743 -4.8367 -4.8367 -4.7243 -4.7240 -4.6850 -4.6848 k = 0.1905 0.1100-0.0000 ( 4732 PWs) bands (ev): -25.1094 -25.1094 -25.0941 -25.0941 -16.7806 -16.7806 -16.7674 -16.7674 -6.9159 -6.8895 -6.6993 -6.6952 -6.6108 -6.5922 -6.5340 -6.5251 -6.5037 -6.4937 -6.4815 -6.4728 -5.0235 -5.0178 -4.9685 -4.9679 -4.8700 -4.8700 -4.8327 -4.8327 -4.7191 -4.7188 -4.6793 -4.6790 k = 0.2024 0.1168-0.0000 ( 4732 PWs) bands (ev): -25.1089 -25.1089 -25.0939 -25.0939 -16.7808 -16.7808 -16.7679 -16.7679 -6.9232 -6.8971 -6.7054 -6.7016 -6.6164 -6.5971 -6.5380 -6.5292 -6.4955 -6.4946 -6.4818 -6.4646 -5.0337 -5.0279 -4.9737 -4.9730 -4.8656 -4.8656 -4.8287 -4.8286 -4.7138 -4.7135 -4.6737 -4.6734 k = 0.2143 0.1237-0.0000 ( 4726 PWs) bands (ev): -25.1083 -25.1083 -25.0937 -25.0937 -16.7810 -16.7810 -16.7684 -16.7684 -6.9301 -6.9042 -6.7116 -6.7080 -6.6223 -6.6023 -6.5422 -6.5337 -6.4959 -6.4884 -6.4811 -6.4563 -5.0436 -5.0378 -4.9788 -4.9779 -4.8611 -4.8610 -4.8245 -4.8244 -4.7084 -4.7082 -4.6684 -4.6679 k = 0.2262 0.1306-0.0000 ( 4730 PWs) bands (ev): -25.1078 -25.1078 -25.0936 -25.0936 -16.7812 -16.7812 -16.7689 -16.7689 -6.9365 -6.9110 -6.7179 -6.7145 -6.6285 -6.6079 -6.5465 -6.5383 -6.4972 -6.4856 -6.4764 -6.4484 -5.0533 -5.0476 -4.9838 -4.9828 -4.8565 -4.8564 -4.8203 -4.8201 -4.7030 -4.7028 -4.6632 -4.6626 k = 0.2381 0.1375-0.0000 ( 4726 PWs) bands (ev): -25.1072 -25.1072 -25.0934 -25.0934 -16.7814 -16.7814 -16.7694 -16.7694 -6.9426 -6.9174 -6.7242 -6.7210 -6.6348 -6.6138 -6.5509 -6.5431 -6.4984 -6.4854 -6.4694 -6.4408 -5.0628 -5.0571 -4.9886 -4.9874 -4.8519 -4.8518 -4.8161 -4.8158 -4.6976 -4.6974 -4.6581 -4.6575 k = 0.2500 0.1443-0.0000 ( 4718 PWs) bands (ev): -25.1066 -25.1066 -25.0932 -25.0932 -16.7816 -16.7816 -16.7700 -16.7700 -6.9482 -6.9234 -6.7306 -6.7274 -6.6413 -6.6200 -6.5553 -6.5480 -6.4996 -6.4856 -6.4623 -6.4337 -5.0720 -5.0663 -4.9932 -4.9919 -4.8473 -4.8472 -4.8118 -4.8115 -4.6922 -4.6920 -4.6533 -4.6526 k = 0.2619 0.1512-0.0000 ( 4726 PWs) bands (ev): -25.1060 -25.1060 -25.0930 -25.0930 -16.7818 -16.7818 -16.7705 -16.7705 -6.9533 -6.9290 -6.7368 -6.7339 -6.6479 -6.6265 -6.5598 -6.5528 -6.5006 -6.4860 -6.4555 -6.4272 -5.0808 -5.0753 -4.9976 -4.9962 -4.8428 -4.8426 -4.8076 -4.8072 -4.6868 -4.6866 -4.6487 -4.6479 k = 0.2738 0.1581-0.0000 ( 4730 PWs) bands (ev): -25.1055 -25.1055 -25.0928 -25.0928 -16.7820 -16.7820 -16.7711 -16.7710 -6.9580 -6.9341 -6.7431 -6.7402 -6.6546 -6.6332 -6.5643 -6.5577 -6.5015 -6.4865 -6.4491 -6.4211 -5.0894 -5.0840 -5.0017 -5.0002 -4.8382 -4.8380 -4.8033 -4.8029 -4.6815 -4.6813 -4.6442 -4.6434 k = 0.2857 0.1650-0.0000 ( 4714 PWs) bands (ev): -25.1049 -25.1049 -25.0927 -25.0927 -16.7822 -16.7821 -16.7716 -16.7716 -6.9622 -6.9389 -6.7492 -6.7464 -6.6613 -6.6400 -6.5687 -6.5625 -6.5022 -6.4869 -6.4431 -6.4156 -5.0975 -5.0923 -5.0056 -5.0040 -4.8338 -4.8335 -4.7992 -4.7987 -4.6763 -4.6762 -4.6400 -4.6392 k = 0.2976 0.1718-0.0000 ( 4718 PWs) bands (ev): -25.1043 -25.1043 -25.0925 -25.0925 -16.7824 -16.7823 -16.7721 -16.7721 -6.9660 -6.9433 -6.7551 -6.7525 -6.6681 -6.6470 -6.5730 -6.5672 -6.5029 -6.4873 -6.4375 -6.4107 -5.1053 -5.1003 -5.0091 -5.0075 -4.8294 -4.8291 -4.7951 -4.7946 -4.6712 -4.6711 -4.6359 -4.6351 k = 0.3095 0.1787-0.0000 ( 4716 PWs) bands (ev): -25.1037 -25.1037 -25.0924 -25.0924 -16.7825 -16.7825 -16.7727 -16.7726 -6.9694 -6.9473 -6.7609 -6.7583 -6.6748 -6.6540 -6.5772 -6.5718 -6.5033 -6.4878 -6.4323 -6.4062 -5.1127 -5.1079 -5.0124 -5.0108 -4.8251 -4.8249 -4.7911 -4.7906 -4.6663 -4.6662 -4.6321 -4.6312 k = 0.3214 0.1856-0.0000 ( 4712 PWs) bands (ev): -25.1031 -25.1031 -25.0923 -25.0923 -16.7827 -16.7826 -16.7732 -16.7732 -6.9723 -6.9510 -6.7665 -6.7640 -6.6814 -6.6611 -6.5813 -6.5763 -6.5037 -6.4882 -6.4276 -6.4023 -5.1197 -5.1151 -5.0154 -5.0138 -4.8210 -4.8208 -4.7873 -4.7868 -4.6615 -4.6614 -4.6284 -4.6275 k = 0.3333 0.1925-0.0000 ( 4710 PWs) bands (ev): -25.1026 -25.1026 -25.0922 -25.0922 -16.7828 -16.7828 -16.7737 -16.7737 -6.9749 -6.9543 -6.7719 -6.7695 -6.6879 -6.6682 -6.5852 -6.5806 -6.5039 -6.4887 -6.4232 -6.3989 -5.1263 -5.1219 -5.0181 -5.0165 -4.8171 -4.8168 -4.7836 -4.7831 -4.6570 -4.6569 -4.6250 -4.6241 k = 0.3452 0.1993-0.0000 ( 4714 PWs) bands (ev): -25.1020 -25.1020 -25.0921 -25.0921 -16.7830 -16.7829 -16.7742 -16.7742 -6.9770 -6.9573 -6.7770 -6.7747 -6.6941 -6.6751 -6.5890 -6.5848 -6.5040 -6.4891 -6.4192 -6.3960 -5.1324 -5.1283 -5.0206 -5.0189 -4.8133 -4.8130 -4.7800 -4.7795 -4.6526 -4.6525 -4.6217 -4.6208 k = 0.3571 0.2062-0.0000 ( 4716 PWs) bands (ev): -25.1015 -25.1015 -25.0920 -25.0920 -16.7831 -16.7830 -16.7746 -16.7746 -6.9788 -6.9600 -6.7818 -6.7796 -6.7002 -6.6820 -6.5925 -6.5887 -6.5039 -6.4896 -6.4156 -6.3936 -5.1381 -5.1342 -5.0227 -5.0211 -4.8098 -4.8095 -4.7767 -4.7762 -4.6485 -4.6484 -4.6187 -4.6178 k = 0.3690 0.2131-0.0000 ( 4716 PWs) bands (ev): -25.1010 -25.1010 -25.0919 -25.0919 -16.7832 -16.7831 -16.7751 -16.7751 -6.9802 -6.9625 -6.7863 -6.7842 -6.7059 -6.6887 -6.5959 -6.5924 -6.5038 -6.4901 -6.4122 -6.3916 -5.1433 -5.1398 -5.0246 -5.0230 -4.8065 -4.8062 -4.7735 -4.7731 -4.6447 -4.6446 -4.6159 -4.6150 k = 0.3810 0.2199-0.0000 ( 4708 PWs) bands (ev): -25.1005 -25.1005 -25.0919 -25.0919 -16.7833 -16.7832 -16.7755 -16.7755 -6.9812 -6.9647 -6.7904 -6.7885 -6.7112 -6.6951 -6.5990 -6.5958 -6.5035 -6.4906 -6.4092 -6.3899 -5.1481 -5.1448 -5.0262 -5.0247 -4.8034 -4.8031 -4.7706 -4.7702 -4.6411 -4.6410 -4.6133 -4.6125 k = 0.3929 0.2268-0.0000 ( 4710 PWs) bands (ev): -25.1000 -25.1000 -25.0918 -25.0918 -16.7834 -16.7833 -16.7759 -16.7759 -6.9819 -6.9666 -6.7943 -6.7924 -6.7162 -6.7013 -6.6018 -6.5990 -6.5032 -6.4912 -6.4064 -6.3887 -5.1524 -5.1495 -5.0277 -5.0262 -4.8005 -4.8002 -4.7679 -4.7675 -4.6378 -4.6377 -4.6109 -4.6101 k = 0.4048 0.2337-0.0000 ( 4712 PWs) bands (ev): -25.0996 -25.0996 -25.0918 -25.0918 -16.7834 -16.7834 -16.7763 -16.7763 -6.9824 -6.9684 -6.7977 -6.7960 -6.7206 -6.7070 -6.6044 -6.6019 -6.5028 -6.4918 -6.4039 -6.3879 -5.1563 -5.1536 -5.0289 -5.0275 -4.7979 -4.7977 -4.7655 -4.7651 -4.6348 -4.6347 -4.6087 -4.6081 k = 0.4167 0.2406-0.0000 ( 4724 PWs) bands (ev): -25.0992 -25.0992 -25.0918 -25.0918 -16.7835 -16.7834 -16.7766 -16.7766 -6.9826 -6.9701 -6.8008 -6.7992 -6.7246 -6.7124 -6.6067 -6.6046 -6.5023 -6.4924 -6.4016 -6.3873 -5.1597 -5.1573 -5.0298 -5.0287 -4.7956 -4.7954 -4.7633 -4.7629 -4.6321 -4.6321 -4.6068 -4.6062 k = 0.4286 0.2474-0.0000 ( 4724 PWs) bands (ev): -25.0989 -25.0989 -25.0918 -25.0918 -16.7835 -16.7835 -16.7769 -16.7769 -6.9825 -6.9716 -6.8034 -6.8021 -6.7280 -6.7174 -6.6087 -6.6069 -6.5017 -6.4930 -6.3995 -6.3871 -5.1626 -5.1606 -5.0307 -5.0296 -4.7936 -4.7934 -4.7613 -4.7610 -4.6298 -4.6297 -4.6051 -4.6046 k = 0.4405 0.2543-0.0000 ( 4732 PWs) bands (ev): -25.0985 -25.0985 -25.0918 -25.0918 -16.7836 -16.7835 -16.7772 -16.7771 -6.9822 -6.9729 -6.8057 -6.8045 -6.7308 -6.7218 -6.6104 -6.6089 -6.5011 -6.4937 -6.3976 -6.3871 -5.1650 -5.1634 -5.0313 -5.0304 -4.7918 -4.7917 -4.7597 -4.7594 -4.6278 -4.6277 -4.6037 -4.6032 k = 0.4524 0.2612-0.0000 ( 4726 PWs) bands (ev): -25.0983 -25.0983 -25.0918 -25.0918 -16.7836 -16.7836 -16.7774 -16.7774 -6.9818 -6.9742 -6.8075 -6.8066 -6.7330 -6.7257 -6.6117 -6.6105 -6.5004 -6.4944 -6.3958 -6.3873 -5.1670 -5.1657 -5.0318 -5.0311 -4.7904 -4.7903 -4.7583 -4.7581 -4.6261 -4.6261 -4.6025 -4.6021 k = 0.4643 0.2681-0.0000 ( 4732 PWs) bands (ev): -25.0981 -25.0981 -25.0918 -25.0918 -16.7836 -16.7836 -16.7775 -16.7775 -6.9812 -6.9754 -6.8089 -6.8082 -6.7345 -6.7289 -6.6128 -6.6119 -6.4997 -6.4951 -6.3942 -6.3878 -5.1685 -5.1675 -5.0321 -5.0316 -4.7893 -4.7892 -4.7573 -4.7571 -4.6248 -4.6248 -4.6016 -4.6013 k = 0.4762 0.2749-0.0000 ( 4726 PWs) bands (ev): -25.0979 -25.0979 -25.0918 -25.0918 -16.7836 -16.7836 -16.7777 -16.7776 -6.9804 -6.9766 -6.8099 -6.8094 -6.7353 -6.7316 -6.6135 -6.6129 -6.4989 -6.4959 -6.3927 -6.3884 -5.1695 -5.1688 -5.0323 -5.0320 -4.7885 -4.7884 -4.7565 -4.7564 -4.6239 -4.6239 -4.6009 -4.6007 k = 0.4881 0.2818-0.0000 ( 4726 PWs) bands (ev): -25.0978 -25.0978 -25.0918 -25.0918 -16.7836 -16.7836 -16.7777 -16.7777 -6.9796 -6.9777 -6.8104 -6.8102 -6.7354 -6.7335 -6.6138 -6.6136 -6.4982 -6.4966 -6.3914 -6.3893 -5.1701 -5.1697 -5.0324 -5.0322 -4.7880 -4.7879 -4.7560 -4.7560 -4.6233 -4.6233 -4.6004 -4.6003 k = 0.5000 0.2887-0.0000 ( 4734 PWs) bands (ev): -25.0978 -25.0978 -25.0919 -25.0919 -16.7836 -16.7836 -16.7778 -16.7778 -6.9787 -6.9787 -6.8105 -6.8105 -6.7348 -6.7348 -6.6139 -6.6139 -6.4974 -6.4974 -6.3903 -6.3903 -5.1701 -5.1701 -5.0324 -5.0324 -4.7878 -4.7878 -4.7558 -4.7558 -4.6232 -4.6232 -4.6003 -4.6003 k = 0.5000 0.2887-0.0000 ( 4734 PWs) bands (ev): -25.0978 -25.0978 -25.0919 -25.0919 -16.7836 -16.7836 -16.7778 -16.7778 -6.9787 -6.9787 -6.8105 -6.8105 -6.7348 -6.7348 -6.6139 -6.6139 -6.4974 -6.4974 -6.3903 -6.3903 -5.1701 -5.1701 -5.0324 -5.0324 -4.7878 -4.7878 -4.7558 -4.7558 -4.6232 -4.6232 -4.6003 -4.6003 k = 0.4931 0.3007-0.0000 ( 4728 PWs) bands (ev): -25.0978 -25.0978 -25.0918 -25.0918 -16.7836 -16.7836 -16.7778 -16.7778 -6.9789 -6.9781 -6.8125 -6.8097 -6.7353 -6.7347 -6.6160 -6.6138 -6.4985 -6.4943 -6.3904 -6.3890 -5.1704 -5.1698 -5.0326 -5.0326 -4.7891 -4.7865 -4.7568 -4.7544 -4.6232 -4.6232 -4.6003 -4.6003 k = 0.4861 0.3127-0.0000 ( 4724 PWs) bands (ev): -25.0978 -25.0978 -25.0918 -25.0918 -16.7836 -16.7836 -16.7778 -16.7778 -6.9789 -6.9772 -6.8157 -6.8102 -6.7362 -6.7350 -6.6199 -6.6157 -6.4974 -6.4893 -6.3896 -6.3868 -5.1704 -5.1693 -5.0332 -5.0331 -4.7905 -4.7855 -4.7572 -4.7525 -4.6234 -4.6234 -4.6004 -4.6004 k = 0.4792 0.3248-0.0000 ( 4724 PWs) bands (ev): -25.0977 -25.0977 -25.0919 -25.0919 -16.7836 -16.7836 -16.7778 -16.7778 -6.9786 -6.9760 -6.8199 -6.8117 -6.7375 -6.7357 -6.6252 -6.6195 -6.4944 -6.4829 -6.3877 -6.3836 -5.1703 -5.1686 -5.0342 -5.0340 -4.7918 -4.7848 -4.7569 -4.7504 -4.6237 -4.6237 -4.6005 -4.6005 k = 0.4722 0.3368-0.0000 ( 4714 PWs) bands (ev): -25.0976 -25.0976 -25.0919 -25.0919 -16.7836 -16.7836 -16.7779 -16.7779 -6.9781 -6.9746 -6.8251 -6.8143 -6.7392 -6.7368 -6.6315 -6.6247 -6.4898 -6.4754 -6.3849 -6.3796 -5.1701 -5.1678 -5.0356 -5.0353 -4.7930 -4.7843 -4.7560 -4.7480 -4.6241 -4.6241 -4.6007 -4.6006 k = 0.4653 0.3488-0.0000 ( 4712 PWs) bands (ev): -25.0975 -25.0975 -25.0919 -25.0919 -16.7836 -16.7836 -16.7780 -16.7780 -6.9773 -6.9729 -6.8312 -6.8179 -6.7413 -6.7383 -6.6385 -6.6311 -6.4840 -6.4671 -6.3814 -6.3749 -5.1697 -5.1668 -5.0374 -5.0370 -4.7939 -4.7841 -4.7545 -4.7455 -4.6247 -4.6247 -4.6009 -4.6008 k = 0.4583 0.3608-0.0000 ( 4704 PWs) bands (ev): -25.0974 -25.0974 -25.0919 -25.0919 -16.7836 -16.7836 -16.7781 -16.7781 -6.9764 -6.9709 -6.8378 -6.8221 -6.7438 -6.7402 -6.6459 -6.6382 -6.4773 -6.4584 -6.3772 -6.3697 -5.1691 -5.1657 -5.0395 -5.0390 -4.7946 -4.7840 -4.7525 -4.7428 -4.6255 -4.6255 -4.6010 -4.6009 k = 0.4514 0.3729-0.0000 ( 4688 PWs) bands (ev): -25.0973 -25.0973 -25.0919 -25.0919 -16.7835 -16.7835 -16.7782 -16.7782 -6.9753 -6.9687 -6.8449 -6.8268 -6.7466 -6.7425 -6.6536 -6.6458 -6.4701 -6.4493 -6.3725 -6.3642 -5.1684 -5.1644 -5.0421 -5.0414 -4.7949 -4.7840 -4.7501 -4.7400 -4.6264 -4.6264 -4.6012 -4.6010 k = 0.4444 0.3849-0.0000 ( 4696 PWs) bands (ev): -25.0971 -25.0971 -25.0919 -25.0919 -16.7835 -16.7835 -16.7783 -16.7783 -6.9741 -6.9664 -6.8522 -6.8319 -6.7498 -6.7452 -6.6614 -6.6536 -6.4625 -6.4401 -6.3676 -6.3585 -5.1674 -5.1629 -5.0451 -5.0442 -4.7950 -4.7839 -4.7473 -4.7372 -4.6276 -4.6276 -4.6012 -4.6011 k = 0.4375 0.3969-0.0000 ( 4696 PWs) bands (ev): -25.0970 -25.0970 -25.0919 -25.0919 -16.7835 -16.7835 -16.7785 -16.7785 -6.9729 -6.9641 -6.8595 -6.8370 -6.7534 -6.7482 -6.6691 -6.6614 -6.4548 -6.4309 -6.3625 -6.3528 -5.1662 -5.1612 -5.0484 -5.0473 -4.7948 -4.7838 -4.7442 -4.7342 -4.6291 -4.6290 -4.6013 -4.6011 k = 0.4306 0.4090-0.0000 ( 4700 PWs) bands (ev): -25.0968 -25.0968 -25.0920 -25.0920 -16.7835 -16.7834 -16.7786 -16.7786 -6.9718 -6.9618 -6.8665 -6.8420 -6.7573 -6.7515 -6.6766 -6.6692 -6.4470 -6.4217 -6.3574 -6.3471 -5.1648 -5.1593 -5.0522 -5.0508 -4.7942 -4.7836 -4.7409 -4.7312 -4.6308 -4.6307 -4.6012 -4.6010 k = 0.4236 0.4210-0.0000 ( 4702 PWs) bands (ev): -25.0966 -25.0966 -25.0920 -25.0920 -16.7834 -16.7834 -16.7788 -16.7788 -6.9709 -6.9597 -6.8730 -6.8466 -6.7616 -6.7552 -6.6839 -6.6768 -6.4394 -6.4126 -6.3524 -6.3418 -5.1632 -5.1572 -5.0562 -5.0545 -4.7934 -4.7832 -4.7374 -4.7281 -4.6327 -4.6326 -4.6011 -4.6008 k = 0.4167 0.4330-0.0000 ( 4706 PWs) bands (ev): -25.0964 -25.0964 -25.0921 -25.0921 -16.7834 -16.7834 -16.7790 -16.7790 -6.9702 -6.9581 -6.8786 -6.8507 -6.7662 -6.7591 -6.6908 -6.6842 -6.4319 -6.4038 -6.3476 -6.3368 -5.1614 -5.1549 -5.0605 -5.0585 -4.7923 -4.7827 -4.7337 -4.7249 -4.6349 -4.6348 -4.6008 -4.6006 k = 0.4097 0.4450-0.0000 ( 4698 PWs) bands (ev): -25.0962 -25.0962 -25.0921 -25.0921 -16.7833 -16.7833 -16.7792 -16.7791 -6.9698 -6.9570 -6.8831 -6.8539 -6.7711 -6.7633 -6.6974 -6.6912 -6.4247 -6.3952 -6.3431 -6.3323 -5.1593 -5.1524 -5.0651 -5.0628 -4.7910 -4.7822 -4.7298 -4.7217 -4.6374 -4.6372 -4.6006 -4.6003 k = 0.4028 0.4571-0.0000 ( 4702 PWs) bands (ev): -25.0960 -25.0960 -25.0922 -25.0922 -16.7833 -16.7833 -16.7794 -16.7793 -6.9698 -6.9569 -6.8860 -6.8562 -6.7764 -6.7678 -6.7035 -6.6979 -6.4178 -6.3869 -6.3391 -6.3283 -5.1570 -5.1497 -5.0699 -5.0673 -4.7896 -4.7815 -4.7257 -4.7183 -4.6401 -4.6399 -4.6002 -4.6000 k = 0.3958 0.4691-0.0000 ( 4696 PWs) bands (ev): -25.0957 -25.0957 -25.0922 -25.0922 -16.7832 -16.7832 -16.7796 -16.7795 -6.9702 -6.9577 -6.8873 -6.8575 -6.7819 -6.7726 -6.7092 -6.7041 -6.4113 -6.3790 -6.3355 -6.3250 -5.1545 -5.1468 -5.0749 -5.0720 -4.7881 -4.7809 -4.7214 -4.7148 -4.6430 -4.6428 -4.5998 -4.5996 k = 0.3889 0.4811-0.0000 ( 4700 PWs) bands (ev): -25.0955 -25.0955 -25.0923 -25.0923 -16.7832 -16.7831 -16.7798 -16.7797 -6.9709 -6.9595 -6.8869 -6.8576 -6.7876 -6.7776 -6.7143 -6.7099 -6.4053 -6.3714 -6.3324 -6.3223 -5.1518 -5.1437 -5.0799 -5.0767 -4.7865 -4.7802 -4.7170 -4.7112 -4.6462 -4.6459 -4.5994 -4.5992 k = 0.3819 0.4932-0.0000 ( 4692 PWs) bands (ev): -25.0952 -25.0952 -25.0924 -25.0924 -16.7831 -16.7831 -16.7800 -16.7799 -6.9720 -6.9619 -6.8849 -6.8567 -6.7936 -6.7828 -6.7189 -6.7151 -6.3998 -6.3642 -6.3299 -6.3203 -5.1489 -5.1404 -5.0850 -5.0816 -4.7850 -4.7796 -4.7124 -4.7075 -4.6495 -4.6493 -4.5989 -4.5987 k = 0.3750 0.5052-0.0000 ( 4688 PWs) bands (ev): -25.0950 -25.0950 -25.0925 -25.0925 -16.7830 -16.7830 -16.7802 -16.7801 -6.9733 -6.9648 -6.8817 -6.8547 -6.7998 -6.7882 -6.7229 -6.7197 -6.3949 -6.3575 -6.3278 -6.3191 -5.1459 -5.1369 -5.0901 -5.0864 -4.7835 -4.7790 -4.7077 -4.7036 -4.6531 -4.6528 -4.5985 -4.5983 k = 0.3681 0.5172-0.0000 ( 4682 PWs) bands (ev): -25.0947 -25.0947 -25.0926 -25.0926 -16.7829 -16.7829 -16.7803 -16.7803 -6.9746 -6.9678 -6.8776 -6.8517 -6.8060 -6.7938 -6.7263 -6.7238 -6.3905 -6.3512 -6.3262 -6.3185 -5.1427 -5.1333 -5.0951 -5.0913 -4.7821 -4.7785 -4.7030 -4.6996 -4.6568 -4.6565 -4.5980 -4.5979 k = 0.3611 0.5292-0.0000 ( 4688 PWs) bands (ev): -25.0945 -25.0945 -25.0928 -25.0928 -16.7829 -16.7828 -16.7805 -16.7805 -6.9759 -6.9707 -6.8727 -6.8480 -6.8123 -6.7997 -6.7291 -6.7272 -6.3869 -6.3454 -6.3251 -6.3187 -5.1395 -5.1296 -5.0998 -5.0960 -4.7809 -4.7781 -4.6981 -4.6955 -4.6607 -4.6604 -4.5976 -4.5975 k = 0.3542 0.5413-0.0000 ( 4688 PWs) bands (ev): -25.0943 -25.0943 -25.0929 -25.0929 -16.7828 -16.7828 -16.7807 -16.7806 -6.9770 -6.9733 -6.8675 -6.8435 -6.8185 -6.8056 -6.7312 -6.7299 -6.3840 -6.3402 -6.3244 -6.3196 -5.1364 -5.1257 -5.1042 -5.1006 -4.7799 -4.7779 -4.6932 -4.6914 -4.6647 -4.6644 -4.5973 -4.5972 k = 0.3472 0.5533-0.0000 ( 4688 PWs) bands (ev): -25.0940 -25.0940 -25.0931 -25.0931 -16.7827 -16.7827 -16.7808 -16.7807 -6.9777 -6.9754 -6.8623 -6.8386 -6.8243 -6.8116 -6.7327 -6.7319 -6.3819 -6.3355 -6.3240 -6.3211 -5.1336 -5.1218 -5.1081 -5.1051 -4.7790 -4.7778 -4.6884 -4.6873 -4.6688 -4.6685 -4.5970 -4.5970 k = 0.3403 0.5653-0.0000 ( 4686 PWs) bands (ev): -25.0938 -25.0938 -25.0933 -25.0933 -16.7827 -16.7826 -16.7809 -16.7808 -6.9780 -6.9769 -6.8579 -6.8336 -6.8289 -6.8173 -6.7335 -6.7332 -6.3806 -6.3316 -6.3239 -6.3230 -5.1315 -5.1179 -5.1109 -5.1092 -4.7784 -4.7778 -4.6840 -4.6833 -4.6729 -4.6724 -4.5968 -4.5968 k = 0.3333 0.5774-0.0000 ( 4686 PWs) bands (ev): -25.0936 -25.0936 -25.0935 -25.0935 -16.7827 -16.7826 -16.7809 -16.7808 -6.9777 -6.9777 -6.8560 -6.8308 -6.8306 -6.8205 -6.7337 -6.7337 -6.3802 -6.3296 -6.3241 -6.3241 -5.1306 -5.1151 -5.1125 -5.1116 -4.7780 -4.7780 -4.6815 -4.6807 -4.6754 -4.6746 -4.5968 -4.5968 k = 0.3333 0.5774-0.0000 ( 4686 PWs) bands (ev): -25.0936 -25.0936 -25.0935 -25.0935 -16.7827 -16.7826 -16.7809 -16.7808 -6.9777 -6.9777 -6.8560 -6.8308 -6.8306 -6.8205 -6.7337 -6.7337 -6.3802 -6.3296 -6.3241 -6.3241 -5.1306 -5.1151 -5.1125 -5.1116 -4.7780 -4.7780 -4.6815 -4.6807 -4.6754 -4.6746 -4.5968 -4.5968 k = 0.3264 0.5653-0.0000 ( 4687 PWs) bands (ev): -25.0938 -25.0938 -25.0933 -25.0933 -16.7827 -16.7826 -16.7809 -16.7808 -6.9779 -6.9769 -6.8579 -6.8341 -6.8285 -6.8172 -6.7335 -6.7332 -6.3806 -6.3315 -6.3245 -6.3225 -5.1314 -5.1177 -5.1113 -5.1091 -4.7784 -4.7778 -4.6839 -4.6834 -4.6729 -4.6723 -4.5968 -4.5968 k = 0.3194 0.5533-0.0000 ( 4685 PWs) bands (ev): -25.0940 -25.0940 -25.0931 -25.0931 -16.7827 -16.7827 -16.7808 -16.7807 -6.9773 -6.9754 -6.8626 -6.8401 -6.8232 -6.8110 -6.7326 -6.7320 -6.3819 -6.3352 -6.3251 -6.3202 -5.1334 -5.1210 -5.1089 -5.1051 -4.7789 -4.7779 -4.6882 -4.6878 -4.6691 -4.6681 -4.5971 -4.5970 k = 0.3125 0.5413-0.0000 ( 4685 PWs) bands (ev): -25.0943 -25.0943 -25.0929 -25.0929 -16.7828 -16.7828 -16.7806 -16.7806 -6.9759 -6.9733 -6.8685 -6.8466 -6.8165 -6.8040 -6.7310 -6.7302 -6.3839 -6.3396 -6.3258 -6.3181 -5.1358 -5.1241 -5.1058 -5.1011 -4.7796 -4.7782 -4.6929 -4.6925 -4.6651 -4.6637 -4.5975 -4.5974 k = 0.3056 0.5292-0.0000 ( 4689 PWs) bands (ev): -25.0946 -25.0946 -25.0927 -25.0927 -16.7829 -16.7828 -16.7804 -16.7804 -6.9738 -6.9705 -6.8749 -6.8532 -6.8091 -6.7967 -6.7287 -6.7277 -6.3867 -6.3445 -6.3268 -6.3166 -5.1382 -5.1268 -5.1022 -5.0970 -4.7805 -4.7788 -4.6977 -4.6974 -4.6612 -4.6595 -4.5981 -4.5979 k = 0.2986 0.5172-0.0000 ( 4685 PWs) bands (ev): -25.0949 -25.0949 -25.0926 -25.0925 -16.7830 -16.7829 -16.7802 -16.7802 -6.9709 -6.9669 -6.8814 -6.8598 -6.8013 -6.7891 -6.7256 -6.7246 -6.3902 -6.3498 -6.3280 -6.3155 -5.1404 -5.1292 -5.0984 -5.0929 -4.7815 -4.7796 -4.7027 -4.7023 -4.6575 -4.6555 -4.5988 -4.5987 k = 0.2917 0.5052-0.0000 ( 4685 PWs) bands (ev): -25.0953 -25.0953 -25.0924 -25.0924 -16.7831 -16.7830 -16.7800 -16.7799 -6.9673 -6.9627 -6.8879 -6.8663 -6.7932 -6.7813 -6.7220 -6.7209 -6.3942 -6.3555 -6.3294 -6.3149 -5.1423 -5.1312 -5.0945 -5.0888 -4.7827 -4.7806 -4.7077 -4.7074 -4.6540 -4.6518 -4.5998 -4.5997 k = 0.2847 0.4932-0.0000 ( 4681 PWs) bands (ev): -25.0956 -25.0956 -25.0923 -25.0923 -16.7831 -16.7831 -16.7797 -16.7796 -6.9629 -6.9577 -6.8942 -6.8727 -6.7850 -6.7734 -6.7177 -6.7166 -6.3986 -6.3615 -6.3311 -6.3149 -5.1438 -5.1327 -5.0906 -5.0848 -4.7841 -4.7818 -4.7128 -4.7125 -4.6507 -4.6483 -4.6011 -4.6009 k = 0.2778 0.4811-0.0000 ( 4681 PWs) bands (ev): -25.0960 -25.0960 -25.0921 -25.0921 -16.7832 -16.7832 -16.7794 -16.7793 -6.9579 -6.9520 -6.9003 -6.8789 -6.7767 -6.7654 -6.7128 -6.7117 -6.4035 -6.3676 -6.3332 -6.3155 -5.1450 -5.1338 -5.0866 -5.0808 -4.7857 -4.7833 -4.7180 -4.7177 -4.6477 -4.6452 -4.6026 -4.6024 k = 0.2708 0.4691-0.0000 ( 4691 PWs) bands (ev): -25.0964 -25.0964 -25.0920 -25.0920 -16.7833 -16.7832 -16.7790 -16.7790 -6.9523 -6.9457 -6.9059 -6.8848 -6.7683 -6.7574 -6.7074 -6.7063 -6.4087 -6.3739 -6.3356 -6.3165 -5.1456 -5.1344 -5.0825 -5.0769 -4.7875 -4.7850 -4.7232 -4.7228 -4.6450 -4.6424 -4.6043 -4.6041 k = 0.2639 0.4571-0.0000 ( 4695 PWs) bands (ev): -25.0969 -25.0969 -25.0919 -25.0919 -16.7833 -16.7833 -16.7787 -16.7786 -6.9464 -6.9387 -6.9109 -6.8904 -6.7599 -6.7492 -6.7015 -6.7004 -6.4140 -6.3804 -6.3384 -6.3181 -5.1458 -5.1345 -5.0785 -5.0729 -4.7894 -4.7869 -4.7284 -4.7281 -4.6426 -4.6399 -4.6064 -4.6061 k = 0.2569 0.4450-0.0000 ( 4707 PWs) bands (ev): -25.0973 -25.0973 -25.0919 -25.0919 -16.7833 -16.7833 -16.7783 -16.7783 -6.9407 -6.9312 -6.9146 -6.8956 -6.7515 -6.7411 -6.6951 -6.6940 -6.4196 -6.3868 -6.3415 -6.3203 -5.1455 -5.1341 -5.0744 -5.0690 -4.7915 -4.7890 -4.7337 -4.7333 -4.6406 -4.6378 -4.6087 -4.6085 k = 0.2500 0.4330-0.0000 ( 4707 PWs) bands (ev): -25.0978 -25.0978 -25.0918 -25.0918 -16.7833 -16.7833 -16.7779 -16.7779 -6.9367 -6.9234 -6.9156 -6.9002 -6.7431 -6.7329 -6.6883 -6.6872 -6.4252 -6.3933 -6.3451 -6.3229 -5.1447 -5.1333 -5.0704 -5.0651 -4.7938 -4.7914 -4.7389 -4.7385 -4.6389 -4.6362 -4.6113 -4.6110 k = 0.2431 0.4210-0.0000 ( 4713 PWs) bands (ev): -25.0983 -25.0983 -25.0918 -25.0918 -16.7833 -16.7833 -16.7775 -16.7774 -6.9361 -6.9160 -6.9123 -6.9033 -6.7348 -6.7247 -6.6811 -6.6801 -6.4308 -6.3997 -6.3491 -6.3261 -5.1434 -5.1319 -5.0663 -5.0612 -4.7963 -4.7939 -4.7442 -4.7438 -4.6377 -4.6349 -4.6142 -4.6139 k = 0.2361 0.4090-0.0000 ( 4717 PWs) bands (ev): -25.0988 -25.0988 -25.0918 -25.0918 -16.7833 -16.7833 -16.7770 -16.7770 -6.9381 -6.9131 -6.9054 -6.9010 -6.7265 -6.7166 -6.6736 -6.6726 -6.4364 -6.4061 -6.3534 -6.3297 -5.1415 -5.1301 -5.0621 -5.0573 -4.7990 -4.7966 -4.7494 -4.7490 -4.6368 -4.6341 -4.6173 -4.6171 k = 0.2292 0.3969-0.0000 ( 4717 PWs) bands (ev): -25.0993 -25.0993 -25.0918 -25.0918 -16.7833 -16.7832 -16.7766 -16.7765 -6.9408 -6.9153 -6.8967 -6.8927 -6.7183 -6.7084 -6.6658 -6.6648 -6.4419 -6.4123 -6.3582 -6.3339 -5.1391 -5.1277 -5.0579 -5.0533 -4.8018 -4.7996 -4.7546 -4.7542 -4.6364 -4.6338 -4.6207 -4.6205 k = 0.2222 0.3849-0.0000 ( 4711 PWs) bands (ev): -25.0999 -25.0999 -25.0918 -25.0918 -16.7832 -16.7832 -16.7761 -16.7761 -6.9436 -6.9180 -6.8871 -6.8829 -6.7102 -6.7003 -6.6579 -6.6567 -6.4473 -6.4183 -6.3634 -6.3386 -5.1362 -5.1248 -5.0537 -5.0493 -4.8048 -4.8027 -4.7598 -4.7594 -4.6365 -4.6340 -4.6243 -4.6241 k = 0.2153 0.3729-0.0000 ( 4719 PWs) bands (ev): -25.1004 -25.1004 -25.0919 -25.0919 -16.7831 -16.7831 -16.7756 -16.7756 -6.9460 -6.9205 -6.8768 -6.8725 -6.7022 -6.6923 -6.6497 -6.6485 -6.4525 -6.4241 -6.3690 -6.3437 -5.1328 -5.1214 -5.0494 -5.0452 -4.8080 -4.8060 -4.7649 -4.7645 -4.6371 -4.6349 -4.6279 -4.6276 k = 0.2083 0.3608-0.0000 ( 4719 PWs) bands (ev): -25.1010 -25.1010 -25.0919 -25.0919 -16.7831 -16.7830 -16.7751 -16.7751 -6.9481 -6.9226 -6.8661 -6.8617 -6.6943 -6.6844 -6.6414 -6.6401 -6.4575 -6.4297 -6.3750 -6.3493 -5.1288 -5.1175 -5.0450 -5.0410 -4.8114 -4.8095 -4.7700 -4.7696 -4.6387 -4.6370 -4.6314 -4.6307 k = 0.2014 0.3488-0.0000 ( 4719 PWs) bands (ev): -25.1016 -25.1016 -25.0920 -25.0920 -16.7830 -16.7829 -16.7746 -16.7745 -6.9496 -6.9241 -6.8550 -6.8506 -6.6865 -6.6765 -6.6331 -6.6316 -6.4622 -6.4351 -6.3813 -6.3553 -5.1243 -5.1131 -5.0405 -5.0367 -4.8149 -4.8131 -4.7751 -4.7746 -4.6415 -4.6405 -4.6343 -4.6330 k = 0.1944 0.3368-0.0000 ( 4719 PWs) bands (ev): -25.1022 -25.1022 -25.0921 -25.0921 -16.7828 -16.7828 -16.7740 -16.7740 -6.9506 -6.9250 -6.8436 -6.8393 -6.6790 -6.6688 -6.6247 -6.6231 -6.4667 -6.4402 -6.3881 -6.3618 -5.1193 -5.1082 -5.0359 -5.0323 -4.8186 -4.8169 -4.7801 -4.7796 -4.6454 -4.6449 -4.6366 -4.6351 k = 0.1875 0.3248-0.0000 ( 4719 PWs) bands (ev): -25.1028 -25.1028 -25.0922 -25.0922 -16.7827 -16.7826 -16.7735 -16.7735 -6.9510 -6.9254 -6.8320 -6.8278 -6.6715 -6.6612 -6.6163 -6.6145 -6.4709 -6.4450 -6.3951 -6.3688 -5.1138 -5.1029 -5.0312 -5.0278 -4.8224 -4.8209 -4.7850 -4.7846 -4.6502 -4.6499 -4.6389 -4.6372 k = 0.1806 0.3127-0.0000 ( 4715 PWs) bands (ev): -25.1034 -25.1034 -25.0923 -25.0923 -16.7825 -16.7825 -16.7729 -16.7729 -6.9508 -6.9251 -6.8203 -6.8163 -6.6643 -6.6538 -6.6079 -6.6060 -6.4748 -6.4494 -6.4026 -6.3761 -5.1077 -5.0970 -5.0263 -5.0232 -4.8264 -4.8250 -4.7899 -4.7894 -4.6554 -4.6552 -4.6412 -4.6395 k = 0.1736 0.3007-0.0000 ( 4715 PWs) bands (ev): -25.1040 -25.1040 -25.0925 -25.0925 -16.7824 -16.7823 -16.7724 -16.7724 -6.9500 -6.9241 -6.8086 -6.8048 -6.6572 -6.6466 -6.5997 -6.5975 -6.4784 -6.4536 -6.4103 -6.3839 -5.1012 -5.0907 -5.0213 -5.0184 -4.8305 -4.8292 -4.7947 -4.7942 -4.6609 -4.6607 -4.6438 -4.6422 k = 0.1667 0.2887-0.0000 ( 4731 PWs) bands (ev): -25.1046 -25.1046 -25.0926 -25.0926 -16.7822 -16.7822 -16.7718 -16.7718 -6.9485 -6.9226 -6.7969 -6.7934 -6.6503 -6.6396 -6.5915 -6.5892 -6.4817 -6.4574 -6.4183 -6.3920 -5.0942 -5.0839 -5.0162 -5.0135 -4.8347 -4.8336 -4.7994 -4.7990 -4.6667 -4.6665 -4.6466 -4.6451 k = 0.1597 0.2766-0.0000 ( 4723 PWs) bands (ev): -25.1052 -25.1052 -25.0928 -25.0928 -16.7820 -16.7820 -16.7712 -16.7712 -6.9464 -6.9204 -6.7852 -6.7821 -6.6437 -6.6328 -6.5836 -6.5810 -6.4847 -6.4608 -6.4266 -6.4006 -5.0868 -5.0767 -5.0110 -5.0084 -4.8390 -4.8380 -4.8040 -4.8036 -4.6726 -4.6724 -4.6498 -4.6484 k = 0.1528 0.2646-0.0000 ( 4727 PWs) bands (ev): -25.1059 -25.1059 -25.0930 -25.0930 -16.7819 -16.7818 -16.7707 -16.7707 -6.9437 -6.9175 -6.7737 -6.7710 -6.6372 -6.6262 -6.5758 -6.5730 -6.4873 -6.4640 -6.4351 -6.4095 -5.0789 -5.0690 -5.0056 -5.0032 -4.8433 -4.8424 -4.8086 -4.8082 -4.6786 -4.6784 -4.6533 -4.6520 k = 0.1458 0.2526-0.0000 ( 4743 PWs) bands (ev): -25.1065 -25.1065 -25.0932 -25.0932 -16.7817 -16.7816 -16.7701 -16.7701 -6.9403 -6.9140 -6.7624 -6.7601 -6.6310 -6.6199 -6.5683 -6.5653 -6.4898 -6.4668 -6.4437 -6.4187 -5.0707 -5.0610 -5.0001 -4.9979 -4.8478 -4.8470 -4.8131 -4.8127 -4.6847 -4.6845 -4.6571 -4.6559 k = 0.1389 0.2406-0.0000 ( 4739 PWs) bands (ev): -25.1071 -25.1071 -25.0933 -25.0933 -16.7815 -16.7814 -16.7696 -16.7696 -6.9362 -6.9098 -6.7514 -6.7496 -6.6250 -6.6139 -6.5611 -6.5578 -6.4922 -6.4692 -6.4523 -6.4283 -5.0620 -5.0526 -4.9946 -4.9925 -4.8522 -4.8515 -4.8175 -4.8171 -4.6909 -4.6907 -4.6611 -4.6601 k = 0.1319 0.2285-0.0000 ( 4743 PWs) bands (ev): -25.1076 -25.1076 -25.0935 -25.0935 -16.7813 -16.7812 -16.7690 -16.7690 -6.9316 -6.9050 -6.7407 -6.7394 -6.6193 -6.6082 -6.5542 -6.5506 -6.4946 -6.4713 -6.4606 -6.4382 -5.0530 -5.0438 -4.9889 -4.9870 -4.8567 -4.8561 -4.8217 -4.8214 -4.6971 -4.6968 -4.6655 -4.6646 k = 0.1250 0.2165-0.0000 ( 4741 PWs) bands (ev): -25.1082 -25.1082 -25.0937 -25.0937 -16.7811 -16.7810 -16.7685 -16.7685 -6.9263 -6.8996 -6.7303 -6.7296 -6.6137 -6.6027 -6.5477 -6.5437 -6.4976 -6.4731 -6.4682 -6.4484 -5.0436 -5.0348 -4.9832 -4.9815 -4.8612 -4.8606 -4.8259 -4.8256 -4.7032 -4.7029 -4.6701 -4.6694 k = 0.1181 0.2045-0.0000 ( 4747 PWs) bands (ev): -25.1088 -25.1088 -25.0939 -25.0939 -16.7809 -16.7808 -16.7680 -16.7680 -6.9204 -6.8937 -6.7203 -6.7202 -6.6085 -6.5976 -6.5416 -6.5372 -6.5017 -6.4747 -6.4745 -6.4588 -5.0340 -5.0254 -4.9775 -4.9759 -4.8656 -4.8651 -4.8300 -4.8296 -4.7093 -4.7090 -4.6750 -4.6744 k = 0.1111 0.1925-0.0000 ( 4759 PWs) bands (ev): -25.1093 -25.1093 -25.0941 -25.0941 -16.7806 -16.7806 -16.7675 -16.7675 -6.9139 -6.8871 -6.7114 -6.7108 -6.6035 -6.5928 -6.5359 -6.5311 -6.5076 -6.4787 -6.4763 -6.4691 -5.0241 -5.0159 -4.9718 -4.9703 -4.8699 -4.8695 -4.8339 -4.8336 -4.7152 -4.7149 -4.6802 -4.6797 k = 0.1042 0.1804-0.0000 ( 4743 PWs) bands (ev): -25.1098 -25.1098 -25.0943 -25.0943 -16.7805 -16.7804 -16.7670 -16.7670 -6.9069 -6.8800 -6.7030 -6.7017 -6.5987 -6.5883 -6.5309 -6.5254 -6.5149 -6.4819 -6.4810 -6.4752 -5.0139 -5.0061 -4.9662 -4.9647 -4.8742 -4.8738 -4.8377 -4.8374 -4.7211 -4.7207 -4.6856 -4.6852 k = 0.0972 0.1684-0.0000 ( 4743 PWs) bands (ev): -25.1103 -25.1103 -25.0945 -25.0945 -16.7803 -16.7802 -16.7665 -16.7665 -6.8994 -6.8724 -6.6953 -6.6932 -6.5942 -6.5842 -6.5284 -6.5214 -6.5203 -6.4923 -6.4819 -6.4763 -5.0037 -4.9961 -4.9607 -4.9593 -4.8783 -4.8779 -4.8414 -4.8410 -4.7267 -4.7263 -4.6912 -4.6910 k = 0.0903 0.1564-0.0000 ( 4743 PWs) bands (ev): -25.1108 -25.1108 -25.0947 -25.0947 -16.7801 -16.7800 -16.7660 -16.7660 -6.8914 -6.8644 -6.6881 -6.6852 -6.5900 -6.5805 -6.5351 -6.5198 -6.5161 -6.5031 -6.4817 -6.4767 -4.9933 -4.9861 -4.9553 -4.9539 -4.8822 -4.8819 -4.8449 -4.8445 -4.7321 -4.7317 -4.6970 -4.6969 k = 0.0833 0.1443-0.0000 ( 4741 PWs) bands (ev): -25.1112 -25.1112 -25.0948 -25.0948 -16.7799 -16.7799 -16.7656 -16.7656 -6.8829 -6.8560 -6.6815 -6.6778 -6.5860 -6.5771 -6.5446 -6.5175 -6.5161 -6.5088 -6.4810 -6.4766 -4.9828 -4.9760 -4.9501 -4.9488 -4.8860 -4.8856 -4.8483 -4.8479 -4.7373 -4.7368 -4.7030 -4.7029 k = 0.0764 0.1323-0.0000 ( 4735 PWs) bands (ev): -25.1117 -25.1117 -25.0950 -25.0950 -16.7797 -16.7797 -16.7652 -16.7652 -6.8740 -6.8473 -6.6756 -6.6710 -6.5824 -6.5743 -6.5544 -6.5279 -6.5126 -6.5062 -6.4798 -6.4763 -4.9724 -4.9659 -4.9452 -4.9439 -4.8894 -4.8891 -4.8514 -4.8510 -4.7422 -4.7417 -4.7092 -4.7091 k = 0.0694 0.1203-0.0000 ( 4731 PWs) bands (ev): -25.1120 -25.1120 -25.0951 -25.0951 -16.7796 -16.7795 -16.7648 -16.7648 -6.8649 -6.8383 -6.6704 -6.6648 -6.5791 -6.5726 -6.5633 -6.5392 -6.5094 -6.5031 -6.4784 -6.4757 -4.9620 -4.9559 -4.9406 -4.9394 -4.8926 -4.8923 -4.8544 -4.8539 -4.7469 -4.7463 -4.7155 -4.7153 k = 0.0625 0.1083-0.0000 ( 4731 PWs) bands (ev): -25.1124 -25.1124 -25.0953 -25.0953 -16.7794 -16.7794 -16.7645 -16.7645 -6.8554 -6.8292 -6.6660 -6.6592 -6.5766 -6.5762 -6.5666 -6.5506 -6.5065 -6.5004 -6.4769 -6.4749 -4.9518 -4.9461 -4.9364 -4.9352 -4.8955 -4.8951 -4.8571 -4.8566 -4.7513 -4.7507 -4.7218 -4.7215 k = 0.0556 0.0962-0.0000 ( 4725 PWs) bands (ev): -25.1127 -25.1127 -25.0954 -25.0954 -16.7793 -16.7792 -16.7642 -16.7642 -6.8458 -6.8201 -6.6624 -6.6542 -6.5851 -6.5742 -6.5653 -6.5612 -6.5039 -6.4982 -6.4753 -6.4740 -4.9419 -4.9365 -4.9326 -4.9315 -4.8979 -4.8976 -4.8596 -4.8591 -4.7554 -4.7547 -4.7280 -4.7276 k = 0.0486 0.0842-0.0000 ( 4725 PWs) bands (ev): -25.1130 -25.1130 -25.0955 -25.0955 -16.7791 -16.7791 -16.7639 -16.7639 -6.8361 -6.8113 -6.6596 -6.6500 -6.5935 -6.5771 -6.5671 -6.5637 -6.5016 -6.4963 -6.4738 -6.4729 -4.9325 -4.9292 -4.9284 -4.9273 -4.8998 -4.8995 -4.8619 -4.8614 -4.7592 -4.7585 -4.7339 -4.7336 k = 0.0417 0.0722-0.0000 ( 4729 PWs) bands (ev): -25.1133 -25.1133 -25.0957 -25.0957 -16.7790 -16.7790 -16.7637 -16.7637 -6.8264 -6.8028 -6.6578 -6.6466 -6.6010 -6.5863 -6.5664 -6.5622 -6.4996 -6.4949 -6.4723 -6.4718 -4.9274 -4.9261 -4.9225 -4.9186 -4.9012 -4.9010 -4.8639 -4.8633 -4.7629 -4.7621 -4.7395 -4.7392 k = 0.0347 0.0601-0.0000 ( 4729 PWs) bands (ev): -25.1135 -25.1135 -25.0957 -25.0957 -16.7789 -16.7789 -16.7634 -16.7634 -6.8169 -6.7951 -6.6569 -6.6440 -6.6073 -6.5961 -6.5648 -6.5611 -6.4978 -6.4938 -6.4711 -6.4708 -4.9253 -4.9243 -4.9143 -4.9107 -4.9020 -4.9019 -4.8655 -4.8650 -4.7663 -4.7654 -4.7446 -4.7443 k = 0.0278 0.0481-0.0000 ( 4725 PWs) bands (ev): -25.1137 -25.1137 -25.0958 -25.0958 -16.7789 -16.7788 -16.7633 -16.7633 -6.8079 -6.7885 -6.6567 -6.6426 -6.6122 -6.6050 -6.5632 -6.5601 -6.4963 -6.4931 -6.4700 -6.4698 -4.9240 -4.9232 -4.9067 -4.9042 -4.9023 -4.9018 -4.8669 -4.8664 -4.7695 -4.7686 -4.7489 -4.7487 k = 0.0208 0.0361-0.0000 ( 4717 PWs) bands (ev): -25.1138 -25.1138 -25.0959 -25.0959 -16.7788 -16.7788 -16.7631 -16.7631 -6.7995 -6.7835 -6.6567 -6.6428 -6.6156 -6.6121 -6.5618 -6.5595 -6.4950 -6.4926 -6.4691 -6.4691 -4.9232 -4.9226 -4.9028 -4.9027 -4.8999 -4.8974 -4.8680 -4.8676 -4.7724 -4.7715 -4.7523 -4.7522 k = 0.0139 0.0241-0.0000 ( 4709 PWs) bands (ev): -25.1139 -25.1139 -25.0959 -25.0959 -16.7787 -16.7787 -16.7630 -16.7630 -6.7921 -6.7806 -6.6562 -6.6448 -6.6178 -6.6167 -6.5607 -6.5592 -6.4940 -6.4924 -6.4685 -6.4685 -4.9228 -4.9224 -4.9025 -4.9025 -4.8949 -4.8932 -4.8687 -4.8684 -4.7746 -4.7740 -4.7547 -4.7546 k = 0.0069 0.0120-0.0000 ( 4705 PWs) bands (ev): -25.1140 -25.1140 -25.0959 -25.0959 -16.7787 -16.7787 -16.7630 -16.7630 -6.7861 -6.7800 -6.6547 -6.6482 -6.6191 -6.6190 -6.5599 -6.5591 -6.4932 -6.4924 -6.4681 -6.4681 -4.9226 -4.9224 -4.9024 -4.9024 -4.8915 -4.8906 -4.8691 -4.8689 -4.7761 -4.7757 -4.7561 -4.7561 k = 0.0000 0.0000 0.0000 ( 4709 PWs) bands (ev): -25.1140 -25.1140 -25.0959 -25.0959 -16.7787 -16.7787 -16.7630 -16.7630 -6.7819 -6.7819 -6.6519 -6.6519 -6.6196 -6.6196 -6.5594 -6.5594 -6.4927 -6.4927 -6.4680 -6.4680 -4.9224 -4.9224 -4.9023 -4.9023 -4.8900 -4.8900 -4.8692 -4.8692 -4.7765 -4.7765 -4.7566 -4.7566 k = 0.0000 0.0000 0.0000 ( 4709 PWs) bands (ev): -25.1140 -25.1140 -25.0959 -25.0959 -16.7787 -16.7787 -16.7630 -16.7630 -6.7819 -6.7819 -6.6519 -6.6519 -6.6196 -6.6196 -6.5594 -6.5594 -6.4927 -6.4927 -6.4680 -6.4680 -4.9224 -4.9224 -4.9023 -4.9023 -4.8900 -4.8900 -4.8692 -4.8692 -4.7765 -4.7765 -4.7566 -4.7566 k = 0.0000 0.0000 0.0136 ( 4703 PWs) bands (ev): -25.1140 -25.1140 -25.0960 -25.0960 -16.7787 -16.7787 -16.7630 -16.7630 -6.7815 -6.7815 -6.6517 -6.6517 -6.6194 -6.6194 -6.5595 -6.5595 -6.4929 -6.4929 -6.4682 -6.4682 -4.9223 -4.9223 -4.9021 -4.9021 -4.8902 -4.8902 -4.8694 -4.8694 -4.7766 -4.7766 -4.7567 -4.7567 k = 0.0000 0.0000 0.0272 ( 4709 PWs) bands (ev): -25.1139 -25.1139 -25.0960 -25.0960 -16.7786 -16.7786 -16.7630 -16.7630 -6.7804 -6.7804 -6.6512 -6.6512 -6.6189 -6.6189 -6.5599 -6.5599 -6.4934 -6.4934 -6.4687 -6.4687 -4.9218 -4.9218 -4.9016 -4.9016 -4.8908 -4.8908 -4.8702 -4.8702 -4.7771 -4.7771 -4.7572 -4.7572 k = 0.0000 0.0000 0.0408 ( 4709 PWs) bands (ev): -25.1138 -25.1138 -25.0961 -25.0961 -16.7786 -16.7786 -16.7631 -16.7631 -6.7785 -6.7785 -6.6503 -6.6503 -6.6181 -6.6181 -6.5605 -6.5605 -6.4943 -6.4943 -6.4697 -6.4697 -4.9210 -4.9210 -4.9007 -4.9007 -4.8917 -4.8917 -4.8714 -4.8714 -4.7779 -4.7779 -4.7580 -4.7580 k = 0.0000 0.0000 0.0544 ( 4710 PWs) bands (ev): -25.1137 -25.1137 -25.0963 -25.0963 -16.7785 -16.7785 -16.7633 -16.7633 -6.7758 -6.7758 -6.6491 -6.6491 -6.6170 -6.6170 -6.5614 -6.5614 -6.4955 -6.4955 -6.4710 -6.4710 -4.9200 -4.9200 -4.8994 -4.8994 -4.8930 -4.8930 -4.8731 -4.8731 -4.7789 -4.7789 -4.7591 -4.7591 k = 0.0000 0.0000 0.0680 ( 4698 PWs) bands (ev): -25.1135 -25.1135 -25.0965 -25.0965 -16.7783 -16.7783 -16.7635 -16.7635 -6.7724 -6.7724 -6.6476 -6.6476 -6.6155 -6.6155 -6.5626 -6.5626 -6.4971 -6.4971 -6.4727 -6.4727 -4.9187 -4.9187 -4.8978 -4.8978 -4.8947 -4.8947 -4.8752 -4.8752 -4.7803 -4.7803 -4.7605 -4.7605 k = 0.0000 0.0000 0.0816 ( 4698 PWs) bands (ev): -25.1132 -25.1132 -25.0967 -25.0967 -16.7781 -16.7781 -16.7637 -16.7637 -6.7683 -6.7683 -6.6458 -6.6458 -6.6137 -6.6137 -6.5640 -6.5640 -6.4990 -6.4990 -6.4747 -6.4747 -4.9171 -4.9171 -4.8966 -4.8966 -4.8958 -4.8958 -4.8776 -4.8776 -4.7820 -4.7820 -4.7622 -4.7622 k = 0.0000 0.0000 0.0952 ( 4716 PWs) bands (ev): -25.1130 -25.1130 -25.0970 -25.0970 -16.7779 -16.7779 -16.7639 -16.7639 -6.7636 -6.7636 -6.6436 -6.6436 -6.6117 -6.6117 -6.5658 -6.5658 -6.5013 -6.5013 -6.4771 -6.4771 -4.9154 -4.9154 -4.8988 -4.8988 -4.8936 -4.8936 -4.8802 -4.8802 -4.7840 -4.7840 -4.7643 -4.7643 k = 0.0000 0.0000 0.1088 ( 4734 PWs) bands (ev): -25.1127 -25.1127 -25.0973 -25.0973 -16.7777 -16.7777 -16.7642 -16.7642 -6.7582 -6.7582 -6.6411 -6.6411 -6.6093 -6.6093 -6.5678 -6.5678 -6.5039 -6.5039 -6.4799 -6.4799 -4.9137 -4.9137 -4.9013 -4.9013 -4.8910 -4.8910 -4.8829 -4.8829 -4.7862 -4.7862 -4.7666 -4.7666 k = 0.0000 0.0000 0.1224 ( 4752 PWs) bands (ev): -25.1124 -25.1124 -25.0976 -25.0976 -16.7774 -16.7774 -16.7645 -16.7645 -6.7523 -6.7523 -6.6384 -6.6384 -6.6066 -6.6066 -6.5702 -6.5702 -6.5068 -6.5068 -6.4829 -6.4829 -4.9121 -4.9121 -4.9039 -4.9039 -4.8881 -4.8881 -4.8853 -4.8853 -4.7887 -4.7887 -4.7691 -4.7691 k = 0.0000 0.0000 0.1359 ( 4752 PWs) bands (ev): -25.1120 -25.1120 -25.0980 -25.0980 -16.7771 -16.7771 -16.7649 -16.7649 -6.7458 -6.7458 -6.6353 -6.6353 -6.6037 -6.6037 -6.5730 -6.5730 -6.5100 -6.5100 -6.4862 -6.4862 -4.9110 -4.9110 -4.9067 -4.9067 -4.8873 -4.8873 -4.8849 -4.8849 -4.7915 -4.7915 -4.7720 -4.7720 k = 0.0000 0.0000 0.1495 ( 4752 PWs) bands (ev): -25.1116 -25.1116 -25.0984 -25.0984 -16.7768 -16.7768 -16.7652 -16.7652 -6.7389 -6.7389 -6.6319 -6.6319 -6.6005 -6.6005 -6.5760 -6.5760 -6.5135 -6.5135 -6.4898 -6.4898 -4.9108 -4.9108 -4.9094 -4.9094 -4.8882 -4.8882 -4.8814 -4.8814 -4.7946 -4.7946 -4.7751 -4.7751 k = 0.0000 0.0000 0.1631 ( 4764 PWs) bands (ev): -25.1112 -25.1112 -25.0988 -25.0988 -16.7765 -16.7765 -16.7656 -16.7656 -6.7316 -6.7316 -6.6282 -6.6282 -6.5970 -6.5970 -6.5794 -6.5794 -6.5173 -6.5173 -6.4937 -6.4937 -4.9128 -4.9128 -4.9111 -4.9111 -4.8878 -4.8878 -4.8777 -4.8777 -4.7978 -4.7978 -4.7784 -4.7784 k = 0.0000 0.0000 0.1767 ( 4782 PWs) bands (ev): -25.1107 -25.1107 -25.0993 -25.0993 -16.7761 -16.7761 -16.7661 -16.7661 -6.7239 -6.7239 -6.6243 -6.6243 -6.5933 -6.5933 -6.5832 -6.5832 -6.5214 -6.5214 -6.4978 -6.4978 -4.9156 -4.9156 -4.9130 -4.9130 -4.8862 -4.8862 -4.8738 -4.8738 -4.8013 -4.8013 -4.7820 -4.7820 k = 0.0000 0.0000 0.1903 ( 4764 PWs) bands (ev): -25.1102 -25.1102 -25.0998 -25.0998 -16.7757 -16.7757 -16.7665 -16.7665 -6.7159 -6.7159 -6.6201 -6.6201 -6.5894 -6.5894 -6.5874 -6.5874 -6.5258 -6.5258 -6.5021 -6.5021 -4.9185 -4.9185 -4.9154 -4.9154 -4.8836 -4.8836 -4.8697 -4.8697 -4.8050 -4.8050 -4.7858 -4.7858 k = 0.0000 0.0000 0.2039 ( 4764 PWs) bands (ev): -25.1097 -25.1097 -25.1003 -25.1003 -16.7753 -16.7753 -16.7670 -16.7670 -6.7076 -6.7076 -6.6156 -6.6156 -6.5919 -6.5919 -6.5852 -6.5852 -6.5304 -6.5304 -6.5066 -6.5066 -4.9212 -4.9212 -4.9181 -4.9181 -4.8803 -4.8803 -4.8654 -4.8654 -4.8089 -4.8089 -4.7898 -4.7898 k = 0.0000 0.0000 0.2175 ( 4752 PWs) bands (ev): -25.1091 -25.1091 -25.1008 -25.1008 -16.7749 -16.7749 -16.7675 -16.7675 -6.6993 -6.6993 -6.6110 -6.6110 -6.5968 -6.5968 -6.5809 -6.5809 -6.5353 -6.5353 -6.5113 -6.5113 -4.9238 -4.9238 -4.9209 -4.9209 -4.8765 -4.8765 -4.8609 -4.8609 -4.8130 -4.8130 -4.7940 -4.7940 k = 0.0000 0.0000 0.2311 ( 4740 PWs) bands (ev): -25.1086 -25.1086 -25.1014 -25.1014 -16.7744 -16.7744 -16.7679 -16.7679 -6.6908 -6.6908 -6.6061 -6.6061 -6.6021 -6.6021 -6.5764 -6.5764 -6.5404 -6.5404 -6.5161 -6.5161 -4.9261 -4.9261 -4.9235 -4.9235 -4.8724 -4.8724 -4.8563 -4.8563 -4.8172 -4.8172 -4.7984 -4.7984 k = 0.0000 0.0000 0.2447 ( 4740 PWs) bands (ev): -25.1080 -25.1080 -25.1020 -25.1020 -16.7740 -16.7740 -16.7684 -16.7684 -6.6823 -6.6823 -6.6078 -6.6078 -6.6010 -6.6010 -6.5717 -6.5717 -6.5456 -6.5456 -6.5211 -6.5211 -4.9282 -4.9282 -4.9259 -4.9259 -4.8681 -4.8681 -4.8515 -4.8515 -4.8216 -4.8216 -4.8029 -4.8029 k = 0.0000 0.0000 0.2583 ( 4740 PWs) bands (ev): -25.1074 -25.1074 -25.1026 -25.1026 -16.7735 -16.7735 -16.7689 -16.7689 -6.6739 -6.6739 -6.6138 -6.6138 -6.5958 -6.5958 -6.5669 -6.5669 -6.5510 -6.5510 -6.5261 -6.5261 -4.9300 -4.9300 -4.9280 -4.9280 -4.8637 -4.8637 -4.8467 -4.8467 -4.8261 -4.8261 -4.8075 -4.8075 k = 0.0000 0.0000 0.2719 ( 4758 PWs) bands (ev): -25.1068 -25.1068 -25.1032 -25.1032 -16.7731 -16.7731 -16.7694 -16.7694 -6.6655 -6.6655 -6.6203 -6.6203 -6.5904 -6.5904 -6.5620 -6.5620 -6.5566 -6.5566 -6.5312 -6.5312 -4.9314 -4.9314 -4.9296 -4.9296 -4.8591 -4.8591 -4.8418 -4.8418 -4.8307 -4.8307 -4.8122 -4.8122 k = 0.0000 0.0000 0.2855 ( 4752 PWs) bands (ev): -25.1062 -25.1062 -25.1038 -25.1038 -16.7726 -16.7726 -16.7698 -16.7698 -6.6573 -6.6573 -6.6271 -6.6271 -6.5849 -6.5849 -6.5622 -6.5622 -6.5569 -6.5569 -6.5363 -6.5363 -4.9324 -4.9324 -4.9308 -4.9308 -4.8544 -4.8544 -4.8369 -4.8369 -4.8353 -4.8353 -4.8171 -4.8171 k = 0.0000 0.0000 0.2991 ( 4728 PWs) bands (ev): -25.1056 -25.1056 -25.1044 -25.1044 -16.7723 -16.7723 -16.7702 -16.7702 -6.6494 -6.6494 -6.6342 -6.6342 -6.5792 -6.5792 -6.5679 -6.5679 -6.5518 -6.5518 -6.5415 -6.5415 -4.9331 -4.9331 -4.9315 -4.9315 -4.8497 -4.8497 -4.8400 -4.8400 -4.8320 -4.8320 -4.8219 -4.8219 k = 0.0000 0.0000 0.3127 ( 4710 PWs) bands (ev): -25.1050 -25.1050 -25.1050 -25.1050 -16.7721 -16.7721 -16.7704 -16.7704 -6.6417 -6.6417 -6.6415 -6.6415 -6.5736 -6.5736 -6.5735 -6.5735 -6.5468 -6.5468 -6.5466 -6.5466 -4.9333 -4.9333 -4.9318 -4.9318 -4.8456 -4.8456 -4.8441 -4.8441 -4.8277 -4.8277 -4.8261 -4.8261 k = 0.0000 0.0000 0.3127 ( 4710 PWs) bands (ev): -25.1050 -25.1050 -25.1050 -25.1050 -16.7721 -16.7721 -16.7704 -16.7704 -6.6417 -6.6417 -6.6415 -6.6415 -6.5736 -6.5736 -6.5735 -6.5735 -6.5468 -6.5468 -6.5466 -6.5466 -4.9333 -4.9333 -4.9318 -4.9318 -4.8456 -4.8456 -4.8441 -4.8441 -4.8277 -4.8277 -4.8261 -4.8261 k = 0.0119 0.0069 0.3127 ( 4728 PWs) bands (ev): -25.1050 -25.1050 -25.1050 -25.1050 -16.7722 -16.7722 -16.7704 -16.7704 -6.6455 -6.6453 -6.6392 -6.6390 -6.5769 -6.5768 -6.5704 -6.5702 -6.5465 -6.5464 -6.5463 -6.5462 -4.9344 -4.9339 -4.9329 -4.9324 -4.8452 -4.8450 -4.8437 -4.8435 -4.8273 -4.8273 -4.8257 -4.8257 k = 0.0238 0.0137 0.3127 ( 4736 PWs) bands (ev): -25.1049 -25.1049 -25.1049 -25.1049 -16.7722 -16.7722 -16.7704 -16.7704 -6.6503 -6.6501 -6.6383 -6.6380 -6.5797 -6.5795 -6.5678 -6.5677 -6.5457 -6.5455 -6.5449 -6.5447 -4.9372 -4.9361 -4.9357 -4.9347 -4.8439 -4.8435 -4.8424 -4.8420 -4.8259 -4.8259 -4.8244 -4.8244 k = 0.0357 0.0206 0.3127 ( 4746 PWs) bands (ev): -25.1049 -25.1049 -25.1048 -25.1048 -16.7723 -16.7723 -16.7705 -16.7705 -6.6558 -6.6556 -6.6390 -6.6388 -6.5818 -6.5816 -6.5666 -6.5664 -6.5445 -6.5443 -6.5420 -6.5418 -4.9414 -4.9400 -4.9399 -4.9386 -4.8418 -4.8413 -4.8403 -4.8398 -4.8236 -4.8236 -4.8222 -4.8222 k = 0.0476 0.0275 0.3127 ( 4740 PWs) bands (ev): -25.1048 -25.1048 -25.1047 -25.1047 -16.7724 -16.7724 -16.7706 -16.7706 -6.6618 -6.6616 -6.6415 -6.6412 -6.5832 -6.5830 -6.5667 -6.5665 -6.5429 -6.5427 -6.5379 -6.5377 -4.9467 -4.9454 -4.9448 -4.9436 -4.8392 -4.8387 -4.8378 -4.8373 -4.8205 -4.8204 -4.8191 -4.8190 k = 0.0595 0.0344 0.3127 ( 4744 PWs) bands (ev): -25.1046 -25.1046 -25.1046 -25.1046 -16.7725 -16.7725 -16.7707 -16.7707 -6.6681 -6.6679 -6.6453 -6.6451 -6.5844 -6.5842 -6.5679 -6.5677 -6.5407 -6.5405 -6.5329 -6.5327 -4.9529 -4.9516 -4.9507 -4.9495 -4.8364 -4.8359 -4.8350 -4.8345 -4.8166 -4.8165 -4.8152 -4.8152 k = 0.0714 0.0412 0.3127 ( 4736 PWs) bands (ev): -25.1045 -25.1045 -25.1045 -25.1045 -16.7726 -16.7726 -16.7709 -16.7708 -6.6746 -6.6744 -6.6502 -6.6499 -6.5856 -6.5854 -6.5699 -6.5697 -6.5381 -6.5379 -6.5274 -6.5273 -4.9598 -4.9585 -4.9573 -4.9562 -4.8334 -4.8329 -4.8320 -4.8315 -4.8120 -4.8118 -4.8107 -4.8106 k = 0.0833 0.0481 0.3127 ( 4732 PWs) bands (ev): -25.1043 -25.1043 -25.1043 -25.1043 -16.7728 -16.7728 -16.7710 -16.7710 -6.6812 -6.6810 -6.6557 -6.6554 -6.5870 -6.5868 -6.5726 -6.5724 -6.5350 -6.5348 -6.5218 -6.5217 -4.9671 -4.9659 -4.9644 -4.9633 -4.8302 -4.8297 -4.8287 -4.8283 -4.8069 -4.8068 -4.8057 -4.8056 k = 0.0952 0.0550 0.3127 ( 4728 PWs) bands (ev): -25.1041 -25.1041 -25.1041 -25.1041 -16.7730 -16.7730 -16.7712 -16.7712 -6.6879 -6.6877 -6.6617 -6.6614 -6.5890 -6.5888 -6.5757 -6.5755 -6.5316 -6.5314 -6.5163 -6.5161 -4.9748 -4.9737 -4.9719 -4.9708 -4.8268 -4.8264 -4.8253 -4.8249 -4.8015 -4.8014 -4.8004 -4.8003 k = 0.1071 0.0619 0.3127 ( 4732 PWs) bands (ev): -25.1039 -25.1039 -25.1039 -25.1039 -16.7732 -16.7732 -16.7715 -16.7714 -6.6945 -6.6943 -6.6679 -6.6677 -6.5914 -6.5912 -6.5793 -6.5791 -6.5279 -6.5277 -6.5108 -6.5107 -4.9827 -4.9816 -4.9796 -4.9786 -4.8231 -4.8228 -4.8217 -4.8213 -4.7958 -4.7958 -4.7948 -4.7947 k = 0.1190 0.0687 0.3127 ( 4732 PWs) bands (ev): -25.1036 -25.1036 -25.1036 -25.1036 -16.7735 -16.7735 -16.7717 -16.7717 -6.7011 -6.7009 -6.6743 -6.6741 -6.5944 -6.5942 -6.5832 -6.5830 -6.5241 -6.5239 -6.5056 -6.5055 -4.9908 -4.9897 -4.9875 -4.9865 -4.8193 -4.8190 -4.8178 -4.8175 -4.7901 -4.7901 -4.7891 -4.7890 k = 0.1310 0.0756 0.3127 ( 4736 PWs) bands (ev): -25.1034 -25.1034 -25.1033 -25.1033 -16.7738 -16.7737 -16.7720 -16.7719 -6.7076 -6.7074 -6.6808 -6.6805 -6.5978 -6.5976 -6.5875 -6.5872 -6.5203 -6.5202 -6.5007 -6.5006 -4.9989 -4.9978 -4.9954 -4.9944 -4.8152 -4.8149 -4.8138 -4.8135 -4.7843 -4.7843 -4.7833 -4.7833 k = 0.1429 0.0825 0.3127 ( 4734 PWs) bands (ev): -25.1031 -25.1031 -25.1031 -25.1031 -16.7740 -16.7740 -16.7722 -16.7722 -6.7139 -6.7137 -6.6871 -6.6869 -6.6016 -6.6014 -6.5920 -6.5918 -6.5167 -6.5165 -6.4962 -6.4960 -5.0069 -5.0058 -5.0034 -5.0024 -4.8110 -4.8107 -4.8095 -4.8092 -4.7786 -4.7786 -4.7776 -4.7776 k = 0.1548 0.0894 0.3127 ( 4734 PWs) bands (ev): -25.1028 -25.1028 -25.1028 -25.1028 -16.7743 -16.7743 -16.7725 -16.7725 -6.7201 -6.7199 -6.6934 -6.6932 -6.6058 -6.6055 -6.5968 -6.5966 -6.5132 -6.5130 -6.4920 -6.4919 -5.0149 -5.0138 -5.0112 -5.0102 -4.8065 -4.8062 -4.8050 -4.8048 -4.7729 -4.7728 -4.7720 -4.7719 k = 0.1667 0.0962 0.3127 ( 4740 PWs) bands (ev): -25.1025 -25.1025 -25.1024 -25.1024 -16.7747 -16.7746 -16.7729 -16.7728 -6.7261 -6.7258 -6.6996 -6.6993 -6.6102 -6.6100 -6.6019 -6.6016 -6.5099 -6.5098 -6.4882 -6.4881 -5.0228 -5.0217 -5.0190 -5.0180 -4.8019 -4.8016 -4.8004 -4.8002 -4.7673 -4.7672 -4.7664 -4.7663 k = 0.1786 0.1031 0.3127 ( 4732 PWs) bands (ev): -25.1021 -25.1021 -25.1021 -25.1021 -16.7750 -16.7750 -16.7732 -16.7732 -6.7318 -6.7316 -6.7056 -6.7053 -6.6150 -6.6147 -6.6071 -6.6068 -6.5070 -6.5068 -6.4849 -6.4848 -5.0305 -5.0294 -5.0266 -5.0256 -4.7971 -4.7969 -4.7956 -4.7954 -4.7618 -4.7616 -4.7609 -4.7607 k = 0.1905 0.1100 0.3127 ( 4720 PWs) bands (ev): -25.1018 -25.1018 -25.1017 -25.1017 -16.7753 -16.7753 -16.7735 -16.7735 -6.7373 -6.7371 -6.7113 -6.7111 -6.6199 -6.6197 -6.6124 -6.6122 -6.5043 -6.5042 -6.4820 -6.4819 -5.0379 -5.0369 -5.0340 -5.0330 -4.7922 -4.7920 -4.7907 -4.7905 -4.7564 -4.7562 -4.7555 -4.7553 k = 0.2024 0.1168 0.3127 ( 4716 PWs) bands (ev): -25.1014 -25.1014 -25.1014 -25.1014 -16.7757 -16.7757 -16.7739 -16.7739 -6.7425 -6.7423 -6.7169 -6.7167 -6.6250 -6.6248 -6.6179 -6.6177 -6.5021 -6.5020 -6.4796 -6.4795 -5.0451 -5.0441 -5.0412 -5.0402 -4.7872 -4.7870 -4.7857 -4.7856 -4.7511 -4.7508 -4.7503 -4.7500 k = 0.2143 0.1237 0.3127 ( 4720 PWs) bands (ev): -25.1010 -25.1010 -25.1010 -25.1010 -16.7760 -16.7760 -16.7742 -16.7742 -6.7475 -6.7473 -6.7223 -6.7220 -6.6303 -6.6301 -6.6235 -6.6233 -6.5002 -6.5001 -6.4777 -6.4776 -5.0521 -5.0510 -5.0481 -5.0471 -4.7822 -4.7819 -4.7807 -4.7805 -4.7460 -4.7456 -4.7451 -4.7448 k = 0.2262 0.1306 0.3127 ( 4716 PWs) bands (ev): -25.1007 -25.1007 -25.1006 -25.1006 -16.7764 -16.7764 -16.7746 -16.7746 -6.7522 -6.7520 -6.7274 -6.7272 -6.6356 -6.6354 -6.6292 -6.6289 -6.4987 -6.4985 -6.4762 -6.4761 -5.0587 -5.0577 -5.0547 -5.0537 -4.7771 -4.7768 -4.7756 -4.7754 -4.7409 -4.7406 -4.7401 -4.7397 k = 0.2381 0.1375 0.3127 ( 4718 PWs) bands (ev): -25.1003 -25.1003 -25.1003 -25.1003 -16.7768 -16.7768 -16.7750 -16.7750 -6.7567 -6.7564 -6.7323 -6.7320 -6.6410 -6.6408 -6.6348 -6.6346 -6.4975 -6.4974 -6.4752 -6.4751 -5.0650 -5.0640 -5.0611 -5.0600 -4.7719 -4.7717 -4.7705 -4.7703 -4.7361 -4.7357 -4.7352 -4.7348 k = 0.2500 0.1443 0.3127 ( 4722 PWs) bands (ev): -25.0999 -25.0999 -25.0999 -25.0999 -16.7771 -16.7771 -16.7754 -16.7753 -6.7608 -6.7606 -6.7370 -6.7367 -6.6465 -6.6462 -6.6405 -6.6402 -6.4967 -6.4966 -6.4747 -6.4746 -5.0710 -5.0700 -5.0671 -5.0661 -4.7668 -4.7666 -4.7653 -4.7652 -4.7313 -4.7309 -4.7305 -4.7300 k = 0.2619 0.1512 0.3127 ( 4724 PWs) bands (ev): -25.0995 -25.0995 -25.0995 -25.0995 -16.7775 -16.7775 -16.7757 -16.7757 -6.7647 -6.7644 -6.7414 -6.7411 -6.6518 -6.6516 -6.6461 -6.6458 -6.4963 -6.4962 -6.4746 -6.4745 -5.0766 -5.0756 -5.0727 -5.0717 -4.7617 -4.7616 -4.7603 -4.7601 -4.7267 -4.7263 -4.7259 -4.7254 k = 0.2738 0.1581 0.3127 ( 4724 PWs) bands (ev): -25.0991 -25.0991 -25.0991 -25.0991 -16.7779 -16.7779 -16.7761 -16.7761 -6.7683 -6.7680 -6.7455 -6.7452 -6.6572 -6.6569 -6.6517 -6.6514 -6.4962 -6.4961 -6.4749 -6.4748 -5.0819 -5.0809 -5.0781 -5.0771 -4.7567 -4.7566 -4.7553 -4.7551 -4.7223 -4.7218 -4.7214 -4.7209 k = 0.2857 0.1650 0.3127 ( 4714 PWs) bands (ev): -25.0988 -25.0988 -25.0987 -25.0987 -16.7782 -16.7782 -16.7765 -16.7764 -6.7715 -6.7713 -6.7494 -6.7492 -6.6624 -6.6621 -6.6571 -6.6568 -6.4964 -6.4963 -6.4756 -6.4755 -5.0868 -5.0858 -5.0831 -5.0821 -4.7518 -4.7516 -4.7504 -4.7502 -4.7180 -4.7175 -4.7172 -4.7167 k = 0.2976 0.1718 0.3127 ( 4720 PWs) bands (ev): -25.0984 -25.0984 -25.0984 -25.0984 -16.7786 -16.7786 -16.7768 -16.7768 -6.7745 -6.7743 -6.7531 -6.7528 -6.6675 -6.6673 -6.6625 -6.6622 -6.4969 -6.4968 -6.4767 -6.4766 -5.0914 -5.0903 -5.0878 -5.0867 -4.7470 -4.7469 -4.7456 -4.7454 -4.7139 -4.7134 -4.7130 -4.7125 k = 0.3095 0.1787 0.3127 ( 4712 PWs) bands (ev): -25.0980 -25.0980 -25.0980 -25.0980 -16.7790 -16.7789 -16.7772 -16.7771 -6.7772 -6.7770 -6.7565 -6.7563 -6.6725 -6.6722 -6.6676 -6.6674 -6.4976 -6.4975 -6.4781 -6.4780 -5.0956 -5.0945 -5.0921 -5.0911 -4.7424 -4.7422 -4.7409 -4.7408 -4.7099 -4.7095 -4.7091 -4.7086 k = 0.3214 0.1856 0.3127 ( 4704 PWs) bands (ev): -25.0977 -25.0977 -25.0977 -25.0977 -16.7793 -16.7793 -16.7775 -16.7775 -6.7796 -6.7794 -6.7597 -6.7595 -6.6773 -6.6770 -6.6727 -6.6724 -6.4985 -6.4984 -6.4797 -6.4796 -5.0994 -5.0984 -5.0961 -5.0950 -4.7379 -4.7377 -4.7364 -4.7363 -4.7062 -4.7057 -4.7054 -4.7049 k = 0.3333 0.1925 0.3127 ( 4724 PWs) bands (ev): -25.0974 -25.0974 -25.0973 -25.0973 -16.7796 -16.7796 -16.7778 -16.7778 -6.7817 -6.7815 -6.7628 -6.7625 -6.6819 -6.6816 -6.6775 -6.6772 -6.4996 -6.4995 -6.4816 -6.4815 -5.1029 -5.1019 -5.0997 -5.0987 -4.7336 -4.7334 -4.7321 -4.7320 -4.7026 -4.7022 -4.7018 -4.7013 k = 0.3452 0.1993 0.3127 ( 4724 PWs) bands (ev): -25.0970 -25.0970 -25.0970 -25.0970 -16.7799 -16.7799 -16.7781 -16.7781 -6.7836 -6.7834 -6.7656 -6.7653 -6.6863 -6.6860 -6.6821 -6.6818 -6.5008 -6.5007 -6.4837 -6.4836 -5.1061 -5.1050 -5.1031 -5.1020 -4.7295 -4.7293 -4.7280 -4.7279 -4.6992 -4.6988 -4.6984 -4.6979 k = 0.3571 0.2062 0.3127 ( 4726 PWs) bands (ev): -25.0967 -25.0967 -25.0967 -25.0967 -16.7802 -16.7802 -16.7784 -16.7784 -6.7852 -6.7850 -6.7682 -6.7679 -6.6904 -6.6901 -6.6864 -6.6861 -6.5021 -6.5020 -6.4860 -6.4859 -5.1089 -5.1079 -5.1061 -5.1051 -4.7256 -4.7255 -4.7242 -4.7241 -4.6961 -4.6957 -4.6953 -4.6948 k = 0.3690 0.2131 0.3127 ( 4730 PWs) bands (ev): -25.0964 -25.0964 -25.0964 -25.0964 -16.7805 -16.7805 -16.7787 -16.7787 -6.7866 -6.7863 -6.7706 -6.7703 -6.6942 -6.6939 -6.6905 -6.6902 -6.5034 -6.5033 -6.4883 -6.4882 -5.1115 -5.1104 -5.1088 -5.1078 -4.7220 -4.7218 -4.7205 -4.7204 -4.6931 -4.6927 -4.6923 -4.6919 k = 0.3810 0.2199 0.3127 ( 4734 PWs) bands (ev): -25.0962 -25.0962 -25.0962 -25.0962 -16.7808 -16.7808 -16.7790 -16.7790 -6.7877 -6.7874 -6.7729 -6.7726 -6.6977 -6.6975 -6.6943 -6.6940 -6.5047 -6.5047 -6.4907 -6.4906 -5.1137 -5.1127 -5.1113 -5.1103 -4.7186 -4.7185 -4.7172 -4.7171 -4.6904 -4.6900 -4.6896 -4.6892 k = 0.3929 0.2268 0.3127 ( 4730 PWs) bands (ev): -25.0959 -25.0959 -25.0959 -25.0959 -16.7810 -16.7810 -16.7792 -16.7792 -6.7885 -6.7883 -6.7749 -6.7747 -6.7010 -6.7007 -6.6978 -6.6975 -6.5060 -6.5059 -6.4932 -6.4931 -5.1157 -5.1147 -5.1135 -5.1125 -4.7155 -4.7154 -4.7141 -4.7140 -4.6879 -4.6875 -4.6871 -4.6867 k = 0.4048 0.2337 0.3127 ( 4726 PWs) bands (ev): -25.0957 -25.0957 -25.0957 -25.0957 -16.7812 -16.7812 -16.7794 -16.7794 -6.7892 -6.7889 -6.7769 -6.7766 -6.7039 -6.7036 -6.7010 -6.7007 -6.5072 -6.5071 -6.4955 -6.4955 -5.1174 -5.1164 -5.1154 -5.1144 -4.7127 -4.7126 -4.7113 -4.7112 -4.6856 -4.6853 -4.6848 -4.6844 k = 0.4167 0.2406 0.3127 ( 4730 PWs) bands (ev): -25.0955 -25.0955 -25.0955 -25.0955 -16.7814 -16.7814 -16.7796 -16.7796 -6.7896 -6.7894 -6.7787 -6.7784 -6.7064 -6.7061 -6.7038 -6.7035 -6.5082 -6.5081 -6.4979 -6.4978 -5.1189 -5.1178 -5.1171 -5.1161 -4.7102 -4.7101 -4.7088 -4.7087 -4.6836 -4.6833 -4.6828 -4.6825 k = 0.4286 0.2474 0.3127 ( 4724 PWs) bands (ev): -25.0953 -25.0953 -25.0953 -25.0953 -16.7816 -16.7816 -16.7798 -16.7798 -6.7899 -6.7896 -6.7804 -6.7801 -6.7086 -6.7083 -6.7064 -6.7061 -6.5090 -6.5089 -6.5001 -6.5000 -5.1201 -5.1190 -5.1186 -5.1175 -4.7080 -4.7079 -4.7066 -4.7065 -4.6818 -4.6816 -4.6810 -4.6807 k = 0.4405 0.2543 0.3127 ( 4716 PWs) bands (ev): -25.0952 -25.0952 -25.0951 -25.0951 -16.7817 -16.7817 -16.7800 -16.7799 -6.7899 -6.7897 -6.7819 -6.7816 -6.7105 -6.7102 -6.7086 -6.7083 -6.5097 -6.5096 -6.5021 -6.5020 -5.1211 -5.1200 -5.1198 -5.1188 -4.7061 -4.7060 -4.7047 -4.7047 -4.6803 -4.6801 -4.6795 -4.6793 k = 0.4524 0.2612 0.3127 ( 4714 PWs) bands (ev): -25.0950 -25.0950 -25.0950 -25.0950 -16.7819 -16.7819 -16.7801 -16.7801 -6.7898 -6.7895 -6.7833 -6.7830 -6.7119 -6.7116 -6.7104 -6.7101 -6.5101 -6.5100 -6.5040 -6.5039 -5.1218 -5.1208 -5.1208 -5.1198 -4.7045 -4.7045 -4.7032 -4.7031 -4.6791 -4.6789 -4.6782 -4.6780 k = 0.4643 0.2681 0.3127 ( 4714 PWs) bands (ev): -25.0949 -25.0949 -25.0949 -25.0949 -16.7820 -16.7820 -16.7802 -16.7802 -6.7895 -6.7892 -6.7846 -6.7843 -6.7131 -6.7128 -6.7119 -6.7116 -6.5103 -6.5102 -6.5057 -6.5056 -5.1224 -5.1216 -5.1214 -5.1206 -4.7033 -4.7033 -4.7019 -4.7019 -4.6781 -4.6779 -4.6773 -4.6771 k = 0.4762 0.2749 0.3127 ( 4722 PWs) bands (ev): -25.0949 -25.0949 -25.0949 -25.0949 -16.7820 -16.7820 -16.7802 -16.7802 -6.7890 -6.7888 -6.7857 -6.7855 -6.7138 -6.7135 -6.7130 -6.7127 -6.5102 -6.5101 -6.5071 -6.5070 -5.1227 -5.1222 -5.1217 -5.1212 -4.7025 -4.7024 -4.7011 -4.7011 -4.6774 -4.6773 -4.6765 -4.6764 k = 0.4881 0.2818 0.3127 ( 4728 PWs) bands (ev): -25.0948 -25.0948 -25.0948 -25.0948 -16.7821 -16.7821 -16.7803 -16.7803 -6.7884 -6.7882 -6.7867 -6.7865 -6.7142 -6.7139 -6.7138 -6.7135 -6.5099 -6.5098 -6.5083 -6.5082 -5.1229 -5.1227 -5.1219 -5.1216 -4.7019 -4.7019 -4.7006 -4.7005 -4.6769 -4.6769 -4.6761 -4.6761 k = 0.5000 0.2887 0.3127 ( 4724 PWs) bands (ev): -25.0948 -25.0948 -25.0948 -25.0948 -16.7821 -16.7821 -16.7803 -16.7803 -6.7876 -6.7876 -6.7874 -6.7874 -6.7142 -6.7142 -6.7138 -6.7138 -6.5092 -6.5092 -6.5091 -6.5091 -5.1229 -5.1229 -5.1219 -5.1219 -4.7018 -4.7018 -4.7004 -4.7004 -4.6768 -4.6768 -4.6759 -4.6759 k = 0.5000 0.2887 0.3127 ( 4724 PWs) bands (ev): -25.0948 -25.0948 -25.0948 -25.0948 -16.7821 -16.7821 -16.7803 -16.7803 -6.7876 -6.7876 -6.7874 -6.7874 -6.7142 -6.7142 -6.7138 -6.7138 -6.5092 -6.5092 -6.5091 -6.5091 -5.1229 -5.1229 -5.1219 -5.1219 -4.7018 -4.7018 -4.7004 -4.7004 -4.6768 -4.6768 -4.6759 -4.6759 k = 0.4931 0.3007 0.3127 ( 4720 PWs) bands (ev): -25.0948 -25.0948 -25.0948 -25.0948 -16.7821 -16.7821 -16.7803 -16.7803 -6.7897 -6.7894 -6.7859 -6.7857 -6.7166 -6.7163 -6.7125 -6.7122 -6.5106 -6.5105 -6.5069 -6.5068 -5.1233 -5.1225 -5.1221 -5.1214 -4.7022 -4.7015 -4.7008 -4.7000 -4.6772 -4.6763 -4.6763 -4.6755 k = 0.4861 0.3127 0.3127 ( 4728 PWs) bands (ev): -25.0948 -25.0948 -25.0948 -25.0948 -16.7821 -16.7821 -16.7803 -16.7803 -6.7921 -6.7919 -6.7846 -6.7843 -6.7198 -6.7195 -6.7116 -6.7113 -6.5109 -6.5108 -6.5037 -6.5036 -5.1236 -5.1227 -5.1217 -5.1208 -4.7027 -4.7016 -4.7009 -4.6997 -4.6775 -4.6766 -4.6758 -4.6750 k = 0.4792 0.3248 0.3127 ( 4728 PWs) bands (ev): -25.0948 -25.0948 -25.0948 -25.0948 -16.7821 -16.7821 -16.7803 -16.7803 -6.7949 -6.7946 -6.7836 -6.7833 -6.7235 -6.7232 -6.7115 -6.7113 -6.5103 -6.5102 -6.4997 -6.4997 -5.1239 -5.1229 -5.1211 -5.1202 -4.7033 -4.7022 -4.7007 -4.6995 -4.6777 -4.6769 -4.6753 -4.6744 k = 0.4722 0.3368 0.3127 ( 4724 PWs) bands (ev): -25.0947 -25.0947 -25.0947 -25.0947 -16.7821 -16.7821 -16.7804 -16.7803 -6.7981 -6.7978 -6.7830 -6.7828 -6.7276 -6.7273 -6.7121 -6.7119 -6.5088 -6.5087 -6.4952 -6.4951 -5.1241 -5.1231 -5.1205 -5.1195 -4.7039 -4.7028 -4.7006 -4.6994 -4.6779 -4.6770 -4.6747 -4.6738 k = 0.4653 0.3488 0.3127 ( 4724 PWs) bands (ev): -25.0947 -25.0947 -25.0947 -25.0947 -16.7822 -16.7822 -16.7804 -16.7804 -6.8017 -6.8014 -6.7830 -6.7828 -6.7317 -6.7314 -6.7132 -6.7129 -6.5065 -6.5064 -6.4901 -6.4901 -5.1242 -5.1232 -5.1197 -5.1188 -4.7045 -4.7034 -4.7006 -4.6993 -4.6780 -4.6771 -4.6742 -4.6733 k = 0.4583 0.3608 0.3127 ( 4730 PWs) bands (ev): -25.0947 -25.0947 -25.0946 -25.0946 -16.7822 -16.7822 -16.7804 -16.7804 -6.8057 -6.8055 -6.7837 -6.7835 -6.7356 -6.7353 -6.7146 -6.7144 -6.5035 -6.5035 -6.4848 -6.4848 -5.1242 -5.1233 -5.1189 -5.1180 -4.7050 -4.7039 -4.7006 -4.6994 -4.6780 -4.6771 -4.6736 -4.6727 k = 0.4514 0.3729 0.3127 ( 4738 PWs) bands (ev): -25.0946 -25.0946 -25.0946 -25.0946 -16.7823 -16.7823 -16.7805 -16.7805 -6.8102 -6.8099 -6.7853 -6.7850 -6.7390 -6.7387 -6.7162 -6.7159 -6.5001 -6.5001 -6.4794 -6.4793 -5.1242 -5.1233 -5.1181 -5.1172 -4.7055 -4.7044 -4.7006 -4.6994 -4.6780 -4.6771 -4.6732 -4.6722 k = 0.4444 0.3849 0.3127 ( 4738 PWs) bands (ev): -25.0945 -25.0945 -25.0945 -25.0945 -16.7823 -16.7823 -16.7805 -16.7805 -6.8151 -6.8148 -6.7879 -6.7876 -6.7416 -6.7413 -6.7177 -6.7175 -6.4964 -6.4963 -6.4739 -6.4738 -5.1241 -5.1232 -5.1172 -5.1163 -4.7059 -4.7048 -4.7006 -4.6994 -4.6780 -4.6771 -4.6727 -4.6718 k = 0.4375 0.3969 0.3127 ( 4742 PWs) bands (ev): -25.0945 -25.0945 -25.0944 -25.0944 -16.7824 -16.7824 -16.7806 -16.7806 -6.8203 -6.8200 -6.7914 -6.7911 -6.7433 -6.7431 -6.7192 -6.7190 -6.4925 -6.4924 -6.4685 -6.4684 -5.1240 -5.1231 -5.1164 -5.1155 -4.7061 -4.7051 -4.7006 -4.6994 -4.6780 -4.6771 -4.6724 -4.6714 k = 0.4306 0.4090 0.3127 ( 4730 PWs) bands (ev): -25.0944 -25.0944 -25.0944 -25.0944 -16.7825 -16.7824 -16.7807 -16.7806 -6.8257 -6.8254 -6.7957 -6.7954 -6.7442 -6.7440 -6.7205 -6.7203 -6.4886 -6.4885 -6.4633 -6.4632 -5.1238 -5.1229 -5.1155 -5.1146 -4.7063 -4.7053 -4.7005 -4.6994 -4.6781 -4.6771 -4.6721 -4.6711 k = 0.4236 0.4210 0.3127 ( 4730 PWs) bands (ev): -25.0943 -25.0943 -25.0943 -25.0943 -16.7825 -16.7825 -16.7807 -16.7807 -6.8314 -6.8311 -6.8007 -6.8003 -6.7445 -6.7442 -6.7216 -6.7214 -6.4847 -6.4846 -6.4583 -6.4583 -5.1236 -5.1227 -5.1146 -5.1138 -4.7063 -4.7053 -4.7004 -4.6993 -4.6782 -4.6772 -4.6719 -4.6709 k = 0.4167 0.4330 0.3127 ( 4730 PWs) bands (ev): -25.0942 -25.0942 -25.0942 -25.0942 -16.7826 -16.7826 -16.7808 -16.7808 -6.8370 -6.8367 -6.8060 -6.8056 -6.7442 -6.7439 -6.7225 -6.7223 -6.4809 -6.4809 -6.4537 -6.4536 -5.1233 -5.1225 -5.1138 -5.1129 -4.7061 -4.7052 -4.7001 -4.6991 -4.6783 -4.6773 -4.6718 -4.6708 k = 0.4097 0.4450 0.3127 ( 4730 PWs) bands (ev): -25.0942 -25.0942 -25.0941 -25.0941 -16.7827 -16.7826 -16.7809 -16.7808 -6.8427 -6.8424 -6.8115 -6.8111 -6.7435 -6.7432 -6.7231 -6.7229 -6.4774 -6.4774 -6.4494 -6.4494 -5.1231 -5.1222 -5.1130 -5.1121 -4.7058 -4.7049 -4.6998 -4.6988 -4.6786 -4.6776 -4.6718 -4.6708 k = 0.4028 0.4571 0.3127 ( 4726 PWs) bands (ev): -25.0941 -25.0941 -25.0940 -25.0940 -16.7827 -16.7827 -16.7809 -16.7809 -6.8481 -6.8478 -6.8169 -6.8165 -6.7425 -6.7423 -6.7236 -6.7234 -6.4742 -6.4742 -6.4456 -6.4455 -5.1228 -5.1220 -5.1122 -5.1114 -4.7053 -4.7044 -4.6994 -4.6984 -4.6789 -4.6779 -4.6719 -4.6709 k = 0.3958 0.4691 0.3127 ( 4722 PWs) bands (ev): -25.0940 -25.0940 -25.0940 -25.0940 -16.7828 -16.7828 -16.7810 -16.7810 -6.8534 -6.8531 -6.8222 -6.8218 -6.7414 -6.7412 -6.7239 -6.7237 -6.4713 -6.4713 -6.4421 -6.4421 -5.1226 -5.1217 -5.1115 -5.1107 -4.7047 -4.7038 -4.6988 -4.6979 -4.6792 -4.6782 -4.6721 -4.6711 k = 0.3889 0.4811 0.3127 ( 4718 PWs) bands (ev): -25.0939 -25.0939 -25.0939 -25.0939 -16.7829 -16.7828 -16.7811 -16.7810 -6.8583 -6.8580 -6.8271 -6.8268 -6.7402 -6.7400 -6.7241 -6.7239 -6.4687 -6.4687 -6.4391 -6.4391 -5.1223 -5.1215 -5.1109 -5.1101 -4.7039 -4.7030 -4.6982 -4.6973 -4.6797 -4.6787 -4.6723 -4.6714 k = 0.3819 0.4932 0.3127 ( 4722 PWs) bands (ev): -25.0938 -25.0938 -25.0938 -25.0938 -16.7829 -16.7829 -16.7811 -16.7811 -6.8628 -6.8625 -6.8317 -6.8314 -6.7390 -6.7388 -6.7241 -6.7239 -6.4665 -6.4665 -6.4366 -6.4366 -5.1221 -5.1212 -5.1103 -5.1095 -4.7029 -4.7021 -4.6975 -4.6966 -4.6802 -4.6793 -4.6726 -4.6718 k = 0.3750 0.5052 0.3127 ( 4722 PWs) bands (ev): -25.0938 -25.0938 -25.0937 -25.0937 -16.7830 -16.7830 -16.7812 -16.7812 -6.8669 -6.8665 -6.8359 -6.8355 -6.7378 -6.7376 -6.7241 -6.7239 -6.4647 -6.4646 -6.4345 -6.4345 -5.1219 -5.1210 -5.1098 -5.1090 -4.7018 -4.7010 -4.6968 -4.6960 -4.6808 -4.6799 -4.6730 -4.6722 k = 0.3681 0.5172 0.3127 ( 4718 PWs) bands (ev): -25.0937 -25.0937 -25.0937 -25.0937 -16.7831 -16.7830 -16.7813 -16.7812 -6.8704 -6.8701 -6.8394 -6.8391 -6.7367 -6.7365 -6.7241 -6.7239 -6.4632 -6.4631 -6.4328 -6.4328 -5.1217 -5.1209 -5.1094 -5.1086 -4.7007 -4.6998 -4.6960 -4.6953 -4.6815 -4.6806 -4.6735 -4.6727 k = 0.3611 0.5292 0.3127 ( 4706 PWs) bands (ev): -25.0936 -25.0936 -25.0936 -25.0936 -16.7831 -16.7831 -16.7813 -16.7813 -6.8733 -6.8730 -6.8425 -6.8421 -6.7357 -6.7355 -6.7240 -6.7238 -6.4620 -6.4620 -6.4315 -6.4314 -5.1216 -5.1207 -5.1091 -5.1083 -4.6994 -4.6986 -4.6954 -4.6947 -4.6821 -4.6813 -4.6739 -4.6732 k = 0.3542 0.5413 0.3127 ( 4700 PWs) bands (ev): -25.0936 -25.0936 -25.0936 -25.0936 -16.7831 -16.7831 -16.7813 -16.7813 -6.8757 -6.8753 -6.8448 -6.8445 -6.7349 -6.7346 -6.7239 -6.7237 -6.4611 -6.4611 -6.4305 -6.4305 -5.1215 -5.1206 -5.1089 -5.1080 -4.6981 -4.6974 -4.6948 -4.6942 -4.6826 -4.6820 -4.6743 -4.6737 k = 0.3472 0.5533 0.3127 ( 4704 PWs) bands (ev): -25.0936 -25.0936 -25.0935 -25.0935 -16.7832 -16.7831 -16.7814 -16.7813 -6.8774 -6.8770 -6.8466 -6.8462 -6.7342 -6.7340 -6.7239 -6.7237 -6.4606 -6.4605 -6.4298 -6.4298 -5.1214 -5.1206 -5.1087 -5.1079 -4.6969 -4.6962 -4.6945 -4.6940 -4.6831 -4.6826 -4.6745 -4.6741 k = 0.3403 0.5653 0.3127 ( 4700 PWs) bands (ev): -25.0935 -25.0935 -25.0935 -25.0935 -16.7832 -16.7831 -16.7814 -16.7813 -6.8784 -6.8781 -6.8476 -6.8473 -6.7338 -6.7336 -6.7238 -6.7236 -6.4602 -6.4602 -6.4295 -6.4295 -5.1214 -5.1205 -5.1086 -5.1078 -4.6959 -4.6953 -4.6946 -4.6940 -4.6834 -4.6831 -4.6747 -4.6745 k = 0.3333 0.5774 0.3127 ( 4692 PWs) bands (ev): -25.0935 -25.0935 -25.0935 -25.0935 -16.7832 -16.7831 -16.7814 -16.7814 -6.8788 -6.8784 -6.8480 -6.8476 -6.7337 -6.7335 -6.7238 -6.7236 -6.4601 -6.4601 -6.4294 -6.4294 -5.1214 -5.1205 -5.1086 -5.1078 -4.6952 -4.6948 -4.6948 -4.6941 -4.6834 -4.6833 -4.6747 -4.6746 k = 0.3333 0.5774 0.3127 ( 4692 PWs) bands (ev): -25.0935 -25.0935 -25.0935 -25.0935 -16.7832 -16.7831 -16.7814 -16.7814 -6.8788 -6.8784 -6.8480 -6.8476 -6.7337 -6.7335 -6.7238 -6.7236 -6.4601 -6.4601 -6.4294 -6.4294 -5.1214 -5.1205 -5.1086 -5.1078 -4.6952 -4.6948 -4.6948 -4.6941 -4.6834 -4.6833 -4.6747 -4.6746 k = 0.3264 0.5653 0.3127 ( 4704 PWs) bands (ev): -25.0935 -25.0935 -25.0935 -25.0935 -16.7832 -16.7831 -16.7814 -16.7813 -6.8784 -6.8781 -6.8476 -6.8473 -6.7338 -6.7336 -6.7238 -6.7236 -6.4602 -6.4602 -6.4295 -6.4295 -5.1214 -5.1205 -5.1086 -5.1078 -4.6959 -4.6953 -4.6946 -4.6940 -4.6834 -4.6830 -4.6747 -4.6745 k = 0.3194 0.5533 0.3127 ( 4700 PWs) bands (ev): -25.0936 -25.0936 -25.0935 -25.0935 -16.7832 -16.7831 -16.7814 -16.7813 -6.8774 -6.8770 -6.8466 -6.8462 -6.7342 -6.7340 -6.7239 -6.7237 -6.4605 -6.4604 -6.4297 -6.4297 -5.1214 -5.1206 -5.1087 -5.1078 -4.6970 -4.6963 -4.6947 -4.6941 -4.6831 -4.6825 -4.6745 -4.6741 k = 0.3125 0.5413 0.3127 ( 4694 PWs) bands (ev): -25.0936 -25.0936 -25.0936 -25.0936 -16.7831 -16.7831 -16.7813 -16.7813 -6.8756 -6.8753 -6.8448 -6.8444 -6.7349 -6.7347 -6.7241 -6.7239 -6.4608 -6.4608 -6.4301 -6.4301 -5.1214 -5.1206 -5.1088 -5.1079 -4.6985 -4.6977 -4.6952 -4.6947 -4.6825 -4.6818 -4.6743 -4.6737 k = 0.3056 0.5292 0.3127 ( 4698 PWs) bands (ev): -25.0937 -25.0937 -25.0936 -25.0936 -16.7831 -16.7830 -16.7813 -16.7812 -6.8731 -6.8728 -6.8423 -6.8419 -6.7358 -6.7356 -6.7244 -6.7242 -6.4613 -6.4613 -6.4306 -6.4306 -5.1214 -5.1206 -5.1089 -5.1080 -4.7001 -4.6993 -4.6962 -4.6956 -4.6818 -4.6809 -4.6739 -4.6731 k = 0.2986 0.5172 0.3127 ( 4710 PWs) bands (ev): -25.0937 -25.0937 -25.0937 -25.0937 -16.7830 -16.7830 -16.7812 -16.7812 -6.8700 -6.8697 -6.8390 -6.8387 -6.7369 -6.7367 -6.7248 -6.7246 -6.4619 -6.4618 -6.4312 -6.4312 -5.1214 -5.1205 -5.1090 -5.1081 -4.7020 -4.7011 -4.6976 -4.6969 -4.6810 -4.6801 -4.6735 -4.6727 k = 0.2917 0.5052 0.3127 ( 4710 PWs) bands (ev): -25.0938 -25.0938 -25.0938 -25.0938 -16.7829 -16.7829 -16.7811 -16.7811 -6.8662 -6.8659 -6.8351 -6.8348 -6.7382 -6.7379 -6.7253 -6.7251 -6.4624 -6.4624 -6.4318 -6.4318 -5.1213 -5.1205 -5.1090 -5.1082 -4.7041 -4.7032 -4.6992 -4.6984 -4.6803 -4.6793 -4.6732 -4.6723 k = 0.2847 0.4932 0.3127 ( 4710 PWs) bands (ev): -25.0940 -25.0940 -25.0939 -25.0939 -16.7828 -16.7828 -16.7810 -16.7810 -6.8617 -6.8614 -6.8306 -6.8302 -6.7396 -6.7394 -6.7259 -6.7257 -6.4631 -6.4630 -6.4325 -6.4325 -5.1212 -5.1203 -5.1090 -5.1082 -4.7063 -4.7053 -4.7010 -4.7002 -4.6798 -4.6787 -4.6730 -4.6720 k = 0.2778 0.4811 0.3127 ( 4710 PWs) bands (ev): -25.0941 -25.0941 -25.0941 -25.0941 -16.7827 -16.7827 -16.7809 -16.7809 -6.8567 -6.8563 -6.8254 -6.8250 -6.7411 -6.7409 -6.7266 -6.7264 -6.4637 -6.4637 -6.4331 -6.4331 -5.1210 -5.1201 -5.1090 -5.1082 -4.7086 -4.7077 -4.7030 -4.7022 -4.6794 -4.6783 -4.6729 -4.6719 k = 0.2708 0.4691 0.3127 ( 4714 PWs) bands (ev): -25.0942 -25.0942 -25.0942 -25.0942 -16.7826 -16.7825 -16.7808 -16.7807 -6.8510 -6.8507 -6.8196 -6.8192 -6.7427 -6.7425 -6.7274 -6.7272 -6.4644 -6.4643 -6.4338 -6.4338 -5.1206 -5.1198 -5.1089 -5.1080 -4.7111 -4.7101 -4.7052 -4.7044 -4.6793 -4.6782 -4.6731 -4.6720 k = 0.2639 0.4571 0.3127 ( 4722 PWs) bands (ev): -25.0944 -25.0944 -25.0944 -25.0944 -16.7824 -16.7824 -16.7806 -16.7806 -6.8448 -6.8445 -6.8132 -6.8128 -6.7443 -6.7441 -6.7282 -6.7280 -6.4650 -6.4650 -6.4345 -6.4344 -5.1202 -5.1193 -5.1086 -5.1078 -4.7137 -4.7127 -4.7075 -4.7067 -4.6794 -4.6783 -4.6734 -4.6724 k = 0.2569 0.4450 0.3127 ( 4722 PWs) bands (ev): -25.0946 -25.0946 -25.0946 -25.0946 -16.7822 -16.7822 -16.7804 -16.7804 -6.8381 -6.8378 -6.8063 -6.8059 -6.7459 -6.7457 -6.7291 -6.7289 -6.4657 -6.4656 -6.4351 -6.4351 -5.1196 -5.1187 -5.1082 -5.1074 -4.7164 -4.7154 -4.7100 -4.7092 -4.6798 -4.6787 -4.6741 -4.6730 k = 0.2500 0.4330 0.3127 ( 4722 PWs) bands (ev): -25.0948 -25.0948 -25.0948 -25.0948 -16.7820 -16.7820 -16.7802 -16.7802 -6.8309 -6.8306 -6.7989 -6.7986 -6.7474 -6.7471 -6.7299 -6.7297 -6.4664 -6.4663 -6.4358 -6.4358 -5.1188 -5.1179 -5.1077 -5.1068 -4.7192 -4.7183 -4.7126 -4.7117 -4.6805 -4.6795 -4.6750 -4.6739 k = 0.2431 0.4210 0.3127 ( 4718 PWs) bands (ev): -25.0950 -25.0950 -25.0950 -25.0950 -16.7818 -16.7818 -16.7800 -16.7800 -6.8234 -6.8231 -6.7911 -6.7908 -6.7487 -6.7484 -6.7307 -6.7304 -6.4670 -6.4670 -6.4365 -6.4364 -5.1178 -5.1169 -5.1069 -5.1060 -4.7222 -4.7212 -4.7153 -4.7145 -4.6816 -4.6805 -4.6762 -4.6751 k = 0.2361 0.4090 0.3127 ( 4726 PWs) bands (ev): -25.0953 -25.0953 -25.0953 -25.0953 -16.7816 -16.7815 -16.7798 -16.7797 -6.8157 -6.8154 -6.7830 -6.7827 -6.7497 -6.7494 -6.7313 -6.7310 -6.4678 -6.4677 -6.4372 -6.4371 -5.1166 -5.1157 -5.1060 -5.1051 -4.7252 -4.7243 -4.7182 -4.7173 -4.6830 -4.6820 -4.6777 -4.6766 k = 0.2292 0.3969 0.3127 ( 4726 PWs) bands (ev): -25.0956 -25.0956 -25.0955 -25.0955 -16.7813 -16.7813 -16.7795 -16.7795 -6.8077 -6.8074 -6.7748 -6.7745 -6.7502 -6.7500 -6.7316 -6.7314 -6.4685 -6.4684 -6.4379 -6.4379 -5.1152 -5.1143 -5.1048 -5.1039 -4.7284 -4.7275 -4.7211 -4.7202 -4.6847 -4.6837 -4.6795 -4.6784 k = 0.2222 0.3849 0.3127 ( 4726 PWs) bands (ev): -25.0959 -25.0959 -25.0958 -25.0958 -16.7810 -16.7810 -16.7792 -16.7792 -6.7998 -6.7995 -6.7669 -6.7666 -6.7497 -6.7495 -6.7317 -6.7315 -6.4693 -6.4692 -6.4387 -6.4387 -5.1135 -5.1126 -5.1033 -5.1024 -4.7317 -4.7308 -4.7242 -4.7233 -4.6868 -4.6859 -4.6816 -4.6806 k = 0.2153 0.3729 0.3127 ( 4730 PWs) bands (ev): -25.0962 -25.0962 -25.0961 -25.0961 -16.7807 -16.7807 -16.7790 -16.7789 -6.7920 -6.7918 -6.7602 -6.7600 -6.7472 -6.7471 -6.7313 -6.7311 -6.4702 -6.4701 -6.4396 -6.4396 -5.1116 -5.1106 -5.1016 -5.1007 -4.7351 -4.7342 -4.7274 -4.7265 -4.6893 -4.6883 -4.6841 -4.6831 k = 0.2083 0.3608 0.3127 ( 4726 PWs) bands (ev): -25.0965 -25.0965 -25.0965 -25.0965 -16.7804 -16.7804 -16.7787 -16.7786 -6.7849 -6.7846 -6.7560 -6.7559 -6.7416 -6.7415 -6.7301 -6.7299 -6.4711 -6.4710 -6.4406 -6.4406 -5.1093 -5.1083 -5.0996 -5.0987 -4.7386 -4.7377 -4.7306 -4.7298 -4.6920 -4.6912 -4.6868 -4.6859 k = 0.2014 0.3488 0.3127 ( 4724 PWs) bands (ev): -25.0968 -25.0968 -25.0968 -25.0968 -16.7801 -16.7801 -16.7783 -16.7783 -6.7786 -6.7784 -6.7532 -6.7531 -6.7344 -6.7342 -6.7274 -6.7273 -6.4721 -6.4721 -6.4417 -6.4417 -5.1067 -5.1057 -5.0972 -5.0963 -4.7422 -4.7413 -4.7340 -4.7332 -4.6952 -4.6943 -4.6899 -4.6890 k = 0.1944 0.3368 0.3127 ( 4716 PWs) bands (ev): -25.0972 -25.0972 -25.0971 -25.0971 -16.7798 -16.7798 -16.7780 -16.7780 -6.7737 -6.7735 -6.7503 -6.7501 -6.7284 -6.7283 -6.7214 -6.7212 -6.4733 -6.4732 -6.4429 -6.4429 -5.1037 -5.1028 -5.0946 -5.0936 -4.7459 -4.7451 -4.7376 -4.7367 -4.6986 -4.6978 -4.6933 -4.6923 k = 0.1875 0.3248 0.3127 ( 4716 PWs) bands (ev): -25.0975 -25.0975 -25.0975 -25.0975 -16.7795 -16.7794 -16.7777 -16.7776 -6.7700 -6.7698 -6.7471 -6.7470 -6.7233 -6.7232 -6.7127 -6.7125 -6.4746 -6.4745 -6.4443 -6.4442 -5.1005 -5.0995 -5.0915 -5.0906 -4.7498 -4.7489 -4.7412 -4.7403 -4.7023 -4.7015 -4.6969 -4.6960 k = 0.1806 0.3127 0.3127 ( 4724 PWs) bands (ev): -25.0979 -25.0979 -25.0979 -25.0979 -16.7791 -16.7791 -16.7773 -16.7773 -6.7673 -6.7671 -6.7441 -6.7439 -6.7172 -6.7171 -6.7033 -6.7031 -6.4760 -6.4759 -6.4458 -6.4458 -5.0968 -5.0958 -5.0882 -5.0872 -4.7537 -4.7528 -4.7450 -4.7441 -4.7064 -4.7056 -4.7009 -4.7000 k = 0.1736 0.3007 0.3127 ( 4724 PWs) bands (ev): -25.0983 -25.0983 -25.0982 -25.0982 -16.7787 -16.7787 -16.7770 -16.7769 -6.7650 -6.7648 -6.7412 -6.7410 -6.7101 -6.7099 -6.6937 -6.6935 -6.4776 -6.4775 -6.4476 -6.4475 -5.0928 -5.0918 -5.0844 -5.0834 -4.7577 -4.7569 -4.7489 -4.7480 -4.7106 -4.7099 -4.7050 -4.7041 k = 0.1667 0.2887 0.3127 ( 4708 PWs) bands (ev): -25.0986 -25.0986 -25.0986 -25.0986 -16.7784 -16.7783 -16.7766 -16.7766 -6.7627 -6.7625 -6.7385 -6.7383 -6.7021 -6.7019 -6.6842 -6.6839 -6.4793 -6.4793 -6.4495 -6.4494 -5.0883 -5.0873 -5.0803 -5.0793 -4.7619 -4.7610 -4.7529 -4.7520 -4.7152 -4.7144 -4.7095 -4.7086 k = 0.1597 0.2766 0.3127 ( 4714 PWs) bands (ev): -25.0990 -25.0990 -25.0990 -25.0990 -16.7780 -16.7780 -16.7762 -16.7762 -6.7604 -6.7602 -6.7357 -6.7355 -6.6936 -6.6934 -6.6747 -6.6744 -6.4813 -6.4812 -6.4516 -6.4516 -5.0835 -5.0825 -5.0757 -5.0748 -4.7661 -4.7652 -4.7570 -4.7561 -4.7199 -4.7191 -4.7141 -4.7132 k = 0.1528 0.2646 0.3127 ( 4722 PWs) bands (ev): -25.0994 -25.0994 -25.0994 -25.0994 -16.7776 -16.7776 -16.7758 -16.7758 -6.7579 -6.7577 -6.7328 -6.7325 -6.6849 -6.6846 -6.6654 -6.6651 -6.4834 -6.4834 -6.4540 -6.4539 -5.0783 -5.0773 -5.0708 -5.0699 -4.7704 -4.7695 -4.7613 -4.7604 -4.7248 -4.7240 -4.7189 -4.7181 k = 0.1458 0.2526 0.3127 ( 4730 PWs) bands (ev): -25.0998 -25.0998 -25.0998 -25.0998 -16.7772 -16.7772 -16.7755 -16.7754 -6.7551 -6.7549 -6.7296 -6.7294 -6.6761 -6.6759 -6.6563 -6.6561 -6.4858 -6.4857 -6.4566 -6.4566 -5.0728 -5.0717 -5.0656 -5.0646 -4.7747 -4.7739 -4.7656 -4.7647 -4.7299 -4.7291 -4.7240 -4.7231 k = 0.1389 0.2406 0.3127 ( 4726 PWs) bands (ev): -25.1002 -25.1002 -25.1002 -25.1002 -16.7769 -16.7768 -16.7751 -16.7750 -6.7519 -6.7517 -6.7262 -6.7259 -6.6673 -6.6671 -6.6475 -6.6473 -6.4883 -6.4883 -6.4595 -6.4594 -5.0668 -5.0658 -5.0599 -5.0589 -4.7791 -4.7783 -4.7701 -4.7692 -4.7351 -4.7343 -4.7292 -4.7283 k = 0.1319 0.2285 0.3127 ( 4722 PWs) bands (ev): -25.1006 -25.1006 -25.1006 -25.1006 -16.7765 -16.7765 -16.7747 -16.7747 -6.7484 -6.7482 -6.7224 -6.7221 -6.6588 -6.6585 -6.6391 -6.6388 -6.4911 -6.4910 -6.4626 -6.4626 -5.0605 -5.0595 -5.0539 -5.0529 -4.7836 -4.7827 -4.7746 -4.7737 -4.7404 -4.7396 -4.7346 -4.7337 k = 0.1250 0.2165 0.3127 ( 4714 PWs) bands (ev): -25.1010 -25.1010 -25.1009 -25.1009 -16.7761 -16.7761 -16.7743 -16.7743 -6.7445 -6.7443 -6.7182 -6.7180 -6.6504 -6.6502 -6.6310 -6.6307 -6.4941 -6.4940 -6.4660 -6.4660 -5.0538 -5.0528 -5.0475 -5.0466 -4.7880 -4.7872 -4.7793 -4.7784 -4.7459 -4.7451 -4.7401 -4.7392 k = 0.1181 0.2045 0.3127 ( 4710 PWs) bands (ev): -25.1013 -25.1013 -25.1013 -25.1013 -16.7757 -16.7757 -16.7740 -16.7739 -6.7403 -6.7401 -6.7138 -6.7135 -6.6424 -6.6422 -6.6233 -6.6231 -6.4973 -6.4972 -6.4697 -6.4697 -5.0469 -5.0458 -5.0409 -5.0399 -4.7925 -4.7916 -4.7839 -4.7830 -4.7514 -4.7506 -4.7457 -4.7448 k = 0.1111 0.1925 0.3127 ( 4716 PWs) bands (ev): -25.1017 -25.1017 -25.1017 -25.1017 -16.7754 -16.7754 -16.7736 -16.7736 -6.7357 -6.7355 -6.7090 -6.7087 -6.6347 -6.6345 -6.6160 -6.6158 -6.5007 -6.5006 -6.4737 -6.4736 -5.0396 -5.0385 -5.0339 -5.0329 -4.7969 -4.7960 -4.7886 -4.7878 -4.7570 -4.7562 -4.7514 -4.7505 k = 0.1042 0.1804 0.3127 ( 4712 PWs) bands (ev): -25.1020 -25.1020 -25.1020 -25.1020 -16.7750 -16.7750 -16.7732 -16.7732 -6.7307 -6.7305 -6.7038 -6.7036 -6.6274 -6.6272 -6.6092 -6.6090 -6.5043 -6.5042 -6.4780 -6.4779 -5.0320 -5.0310 -5.0267 -5.0257 -4.8013 -4.8004 -4.7933 -4.7925 -4.7627 -4.7618 -4.7573 -4.7564 k = 0.0972 0.1684 0.3127 ( 4716 PWs) bands (ev): -25.1024 -25.1024 -25.1024 -25.1024 -16.7747 -16.7747 -16.7729 -16.7729 -6.7254 -6.7252 -6.6984 -6.6982 -6.6205 -6.6203 -6.6029 -6.6027 -6.5081 -6.5079 -6.4825 -6.4824 -5.0243 -5.0232 -5.0192 -5.0182 -4.8056 -4.8047 -4.7980 -4.7971 -4.7684 -4.7675 -4.7632 -4.7623 k = 0.0903 0.1564 0.3127 ( 4716 PWs) bands (ev): -25.1027 -25.1027 -25.1027 -25.1027 -16.7744 -16.7744 -16.7726 -16.7726 -6.7198 -6.7196 -6.6927 -6.6925 -6.6141 -6.6139 -6.5970 -6.5968 -6.5120 -6.5119 -6.4873 -6.4872 -5.0163 -5.0152 -5.0116 -5.0106 -4.8097 -4.8089 -4.8026 -4.8017 -4.7741 -4.7732 -4.7692 -4.7683 k = 0.0833 0.1443 0.3127 ( 4724 PWs) bands (ev): -25.1030 -25.1030 -25.1030 -25.1030 -16.7741 -16.7741 -16.7723 -16.7723 -6.7139 -6.7137 -6.6868 -6.6865 -6.6082 -6.6080 -6.5917 -6.5914 -6.5160 -6.5159 -6.4924 -6.4923 -5.0082 -5.0071 -5.0038 -5.0028 -4.8138 -4.8129 -4.8071 -4.8063 -4.7799 -4.7790 -4.7753 -4.7743 k = 0.0764 0.1323 0.3127 ( 4716 PWs) bands (ev): -25.1033 -25.1033 -25.1033 -25.1033 -16.7738 -16.7738 -16.7720 -16.7720 -6.7078 -6.7076 -6.6807 -6.6804 -6.6029 -6.6027 -6.5868 -6.5866 -6.5201 -6.5200 -6.4977 -6.4976 -5.0000 -4.9989 -4.9959 -4.9949 -4.8176 -4.8168 -4.8116 -4.8107 -4.7856 -4.7847 -4.7813 -4.7804 k = 0.0694 0.1203 0.3127 ( 4720 PWs) bands (ev): -25.1036 -25.1036 -25.1036 -25.1036 -16.7735 -16.7735 -16.7717 -16.7717 -6.7015 -6.7012 -6.6745 -6.6742 -6.5982 -6.5980 -6.5824 -6.5822 -6.5242 -6.5240 -6.5032 -6.5031 -4.9918 -4.9907 -4.9880 -4.9870 -4.8213 -4.8205 -4.8158 -4.8150 -4.7913 -4.7904 -4.7874 -4.7865 k = 0.0625 0.1083 0.3127 ( 4724 PWs) bands (ev): -25.1039 -25.1039 -25.1038 -25.1038 -16.7733 -16.7733 -16.7715 -16.7715 -6.6949 -6.6947 -6.6682 -6.6679 -6.5941 -6.5939 -6.5785 -6.5783 -6.5281 -6.5280 -6.5090 -6.5088 -4.9836 -4.9825 -4.9801 -4.9791 -4.8248 -4.8240 -4.8199 -4.8191 -4.7969 -4.7960 -4.7934 -4.7925 k = 0.0556 0.0962 0.3127 ( 4732 PWs) bands (ev): -25.1041 -25.1041 -25.1041 -25.1041 -16.7730 -16.7730 -16.7712 -16.7712 -6.6883 -6.6881 -6.6620 -6.6617 -6.5907 -6.5905 -6.5751 -6.5749 -6.5319 -6.5317 -6.5148 -6.5147 -4.9756 -4.9744 -4.9724 -4.9713 -4.8281 -4.8272 -4.8239 -4.8230 -4.8024 -4.8015 -4.7993 -4.7984 k = 0.0486 0.0842 0.3127 ( 4740 PWs) bands (ev): -25.1043 -25.1043 -25.1043 -25.1043 -16.7728 -16.7728 -16.7710 -16.7710 -6.6816 -6.6814 -6.6560 -6.6557 -6.5881 -6.5879 -6.5721 -6.5719 -6.5354 -6.5352 -6.5207 -6.5206 -4.9678 -4.9666 -4.9648 -4.9638 -4.8312 -4.8303 -4.8276 -4.8268 -4.8076 -4.8068 -4.8050 -4.8041 k = 0.0417 0.0722 0.3127 ( 4732 PWs) bands (ev): -25.1045 -25.1045 -25.1045 -25.1045 -16.7727 -16.7726 -16.7709 -16.7709 -6.6750 -6.6748 -6.6504 -6.6502 -6.5861 -6.5859 -6.5696 -6.5694 -6.5384 -6.5382 -6.5266 -6.5265 -4.9603 -4.9590 -4.9577 -4.9566 -4.8340 -4.8332 -4.8312 -4.8304 -4.8125 -4.8117 -4.8104 -4.8095 k = 0.0347 0.0601 0.3127 ( 4742 PWs) bands (ev): -25.1046 -25.1046 -25.1046 -25.1046 -16.7725 -16.7725 -16.7707 -16.7707 -6.6684 -6.6682 -6.6455 -6.6453 -6.5846 -6.5844 -6.5677 -6.5676 -6.5410 -6.5408 -6.5323 -6.5321 -4.9533 -4.9520 -4.9510 -4.9498 -4.8368 -4.8360 -4.8346 -4.8338 -4.8169 -4.8162 -4.8151 -4.8144 k = 0.0278 0.0481 0.3127 ( 4754 PWs) bands (ev): -25.1048 -25.1048 -25.1047 -25.1047 -16.7724 -16.7724 -16.7706 -16.7706 -6.6620 -6.6618 -6.6416 -6.6414 -6.5834 -6.5832 -6.5666 -6.5664 -6.5430 -6.5428 -6.5375 -6.5373 -4.9469 -4.9456 -4.9450 -4.9438 -4.8394 -4.8387 -4.8376 -4.8369 -4.8207 -4.8202 -4.8191 -4.8186 k = 0.0208 0.0361 0.3127 ( 4744 PWs) bands (ev): -25.1049 -25.1049 -25.1048 -25.1048 -16.7723 -16.7723 -16.7705 -16.7705 -6.6560 -6.6558 -6.6391 -6.6389 -6.5819 -6.5817 -6.5665 -6.5664 -6.5446 -6.5444 -6.5418 -6.5416 -4.9415 -4.9401 -4.9400 -4.9387 -4.8418 -4.8413 -4.8403 -4.8397 -4.8237 -4.8234 -4.8222 -4.8219 k = 0.0139 0.0241 0.3127 ( 4736 PWs) bands (ev): -25.1049 -25.1049 -25.1049 -25.1049 -16.7722 -16.7722 -16.7704 -16.7704 -6.6504 -6.6502 -6.6383 -6.6380 -6.5798 -6.5796 -6.5678 -6.5676 -6.5457 -6.5455 -6.5448 -6.5446 -4.9373 -4.9362 -4.9358 -4.9348 -4.8438 -4.8435 -4.8423 -4.8419 -4.8259 -4.8258 -4.8244 -4.8243 k = 0.0069 0.0120 0.3127 ( 4728 PWs) bands (ev): -25.1050 -25.1050 -25.1050 -25.1050 -16.7722 -16.7722 -16.7704 -16.7704 -6.6456 -6.6454 -6.6392 -6.6390 -6.5770 -6.5768 -6.5704 -6.5702 -6.5465 -6.5464 -6.5463 -6.5462 -4.9344 -4.9339 -4.9330 -4.9324 -4.8452 -4.8450 -4.8437 -4.8435 -4.8273 -4.8272 -4.8257 -4.8257 k = 0.0000 0.0000 0.3127 ( 4710 PWs) bands (ev): -25.1050 -25.1050 -25.1050 -25.1050 -16.7721 -16.7721 -16.7704 -16.7704 -6.6417 -6.6417 -6.6415 -6.6415 -6.5736 -6.5736 -6.5735 -6.5735 -6.5468 -6.5468 -6.5466 -6.5466 -4.9333 -4.9333 -4.9318 -4.9318 -4.8456 -4.8456 -4.8441 -4.8441 -4.8277 -4.8277 -4.8261 -4.8261 k = 0.5000 0.2887 0.3127 ( 4724 PWs) bands (ev): -25.0948 -25.0948 -25.0948 -25.0948 -16.7821 -16.7821 -16.7803 -16.7803 -6.7876 -6.7876 -6.7874 -6.7874 -6.7142 -6.7142 -6.7138 -6.7138 -6.5092 -6.5092 -6.5091 -6.5091 -5.1229 -5.1229 -5.1219 -5.1219 -4.7018 -4.7018 -4.7004 -4.7004 -4.6768 -4.6768 -4.6759 -4.6759 k = 0.5000 0.2887 0.2991 ( 4716 PWs) bands (ev): -25.0950 -25.0950 -25.0946 -25.0946 -16.7821 -16.7821 -16.7803 -16.7803 -6.7991 -6.7991 -6.7765 -6.7765 -6.7205 -6.7205 -6.7073 -6.7073 -6.5163 -6.5162 -6.5017 -6.5017 -5.1271 -5.1270 -5.1175 -5.1174 -4.7067 -4.7067 -4.6955 -4.6955 -4.6816 -4.6816 -4.6711 -4.6711 k = 0.5000 0.2887 0.2855 ( 4742 PWs) bands (ev): -25.0952 -25.0952 -25.0944 -25.0944 -16.7821 -16.7821 -16.7802 -16.7802 -6.8111 -6.8111 -6.7664 -6.7664 -6.7266 -6.7266 -6.7005 -6.7005 -6.5229 -6.5228 -6.4940 -6.4940 -5.1315 -5.1315 -5.1125 -5.1124 -4.7123 -4.7123 -4.6904 -4.6904 -4.6865 -4.6865 -4.6659 -4.6659 k = 0.5000 0.2887 0.2719 ( 4738 PWs) bands (ev): -25.0954 -25.0954 -25.0942 -25.0942 -16.7822 -16.7822 -16.7801 -16.7801 -6.8233 -6.8233 -6.7578 -6.7578 -6.7319 -6.7318 -6.6937 -6.6937 -6.5288 -6.5287 -6.4862 -6.4862 -5.1358 -5.1357 -5.1073 -5.1072 -4.7178 -4.7178 -4.6924 -4.6924 -4.6843 -4.6843 -4.6608 -4.6607 k = 0.5000 0.2887 0.2583 ( 4728 PWs) bands (ev): -25.0956 -25.0956 -25.0940 -25.0940 -16.7823 -16.7823 -16.7800 -16.7800 -6.8356 -6.8356 -6.7525 -6.7525 -6.7346 -6.7345 -6.6869 -6.6869 -6.5338 -6.5338 -6.4783 -6.4783 -5.1397 -5.1397 -5.1020 -5.1020 -4.7234 -4.7234 -4.6975 -4.6975 -4.6792 -4.6792 -4.6557 -4.6557 k = 0.5000 0.2887 0.2447 ( 4732 PWs) bands (ev): -25.0958 -25.0958 -25.0938 -25.0938 -16.7824 -16.7824 -16.7798 -16.7798 -6.8479 -6.8478 -6.7529 -6.7529 -6.7326 -6.7325 -6.6802 -6.6802 -6.5379 -6.5378 -6.4705 -6.4705 -5.1434 -5.1434 -5.0967 -5.0966 -4.7289 -4.7289 -4.7026 -4.7025 -4.6740 -4.6740 -4.6507 -4.6507 k = 0.5000 0.2887 0.2311 ( 4728 PWs) bands (ev): -25.0960 -25.0960 -25.0936 -25.0936 -16.7825 -16.7825 -16.7797 -16.7797 -6.8600 -6.8600 -6.7570 -6.7569 -6.7279 -6.7279 -6.6737 -6.6737 -6.5407 -6.5407 -6.4628 -6.4628 -5.1469 -5.1468 -5.0913 -5.0912 -4.7343 -4.7343 -4.7075 -4.7075 -4.6691 -4.6691 -4.6459 -4.6459 k = 0.5000 0.2887 0.2175 ( 4720 PWs) bands (ev): -25.0962 -25.0962 -25.0934 -25.0934 -16.7826 -16.7826 -16.7795 -16.7795 -6.8718 -6.8718 -6.7620 -6.7619 -6.7235 -6.7234 -6.6674 -6.6674 -6.5423 -6.5423 -6.4553 -6.4553 -5.1500 -5.1500 -5.0859 -5.0858 -4.7396 -4.7396 -4.7124 -4.7124 -4.6642 -4.6642 -4.6412 -4.6412 k = 0.5000 0.2887 0.2039 ( 4718 PWs) bands (ev): -25.0963 -25.0963 -25.0933 -25.0933 -16.7828 -16.7828 -16.7793 -16.7793 -6.8834 -6.8834 -6.7671 -6.7671 -6.7200 -6.7199 -6.6614 -6.6614 -6.5425 -6.5425 -6.4481 -6.4480 -5.1529 -5.1529 -5.0805 -5.0805 -4.7447 -4.7447 -4.7171 -4.7171 -4.6596 -4.6596 -4.6367 -4.6367 k = 0.5000 0.2887 0.1903 ( 4722 PWs) bands (ev): -25.0965 -25.0965 -25.0931 -25.0931 -16.7829 -16.7829 -16.7792 -16.7792 -6.8946 -6.8946 -6.7722 -6.7722 -6.7177 -6.7176 -6.6558 -6.6557 -6.5415 -6.5414 -6.4411 -6.4411 -5.1555 -5.1555 -5.0753 -5.0752 -4.7497 -4.7497 -4.7216 -4.7216 -4.6552 -4.6552 -4.6323 -4.6323 k = 0.5000 0.2887 0.1767 ( 4722 PWs) bands (ev): -25.0967 -25.0967 -25.0929 -25.0929 -16.7830 -16.7830 -16.7790 -16.7790 -6.9053 -6.9053 -6.7771 -6.7771 -6.7165 -6.7165 -6.6504 -6.6504 -6.5392 -6.5392 -6.4345 -6.4344 -5.1579 -5.1579 -5.0702 -5.0701 -4.7545 -4.7545 -4.7260 -4.7260 -4.6510 -4.6510 -4.6282 -4.6282 k = 0.5000 0.2887 0.1631 ( 4718 PWs) bands (ev): -25.0968 -25.0968 -25.0928 -25.0928 -16.7831 -16.7831 -16.7788 -16.7788 -6.9154 -6.9154 -6.7818 -6.7818 -6.7165 -6.7164 -6.6454 -6.6454 -6.5360 -6.5360 -6.4282 -6.4282 -5.1600 -5.1600 -5.0652 -5.0652 -4.7590 -4.7590 -4.7301 -4.7301 -4.6471 -4.6471 -4.6243 -4.6243 k = 0.5000 0.2887 0.1495 ( 4718 PWs) bands (ev): -25.0970 -25.0970 -25.0927 -25.0927 -16.7831 -16.7831 -16.7787 -16.7787 -6.9250 -6.9250 -6.7862 -6.7862 -6.7173 -6.7173 -6.6407 -6.6407 -6.5321 -6.5321 -6.4224 -6.4223 -5.1619 -5.1618 -5.0605 -5.0604 -4.7633 -4.7633 -4.7340 -4.7340 -4.6434 -4.6434 -4.6207 -4.6206 k = 0.5000 0.2887 0.1359 ( 4714 PWs) bands (ev): -25.0971 -25.0971 -25.0925 -25.0925 -16.7832 -16.7832 -16.7785 -16.7785 -6.9339 -6.9339 -6.7903 -6.7903 -6.7188 -6.7188 -6.6363 -6.6363 -6.5277 -6.5277 -6.4169 -6.4169 -5.1635 -5.1634 -5.0560 -5.0559 -4.7673 -4.7673 -4.7376 -4.7376 -4.6400 -4.6400 -4.6173 -4.6172 k = 0.5000 0.2887 0.1224 ( 4720 PWs) bands (ev): -25.0972 -25.0972 -25.0924 -25.0924 -16.7833 -16.7833 -16.7784 -16.7784 -6.9421 -6.9421 -6.7940 -6.7940 -6.7207 -6.7207 -6.6322 -6.6322 -6.5231 -6.5231 -6.4120 -6.4120 -5.1649 -5.1649 -5.0518 -5.0518 -4.7710 -4.7710 -4.7409 -4.7409 -4.6369 -4.6369 -4.6141 -4.6141 k = 0.5000 0.2887 0.1088 ( 4732 PWs) bands (ev): -25.0974 -25.0974 -25.0923 -25.0923 -16.7834 -16.7834 -16.7783 -16.7783 -6.9496 -6.9496 -6.7974 -6.7974 -6.7230 -6.7229 -6.6285 -6.6285 -6.5185 -6.5185 -6.4075 -6.4075 -5.1661 -5.1661 -5.0479 -5.0479 -4.7744 -4.7744 -4.7440 -4.7440 -4.6340 -4.6340 -4.6113 -4.6113 k = 0.5000 0.2887 0.0952 ( 4734 PWs) bands (ev): -25.0975 -25.0975 -25.0922 -25.0922 -16.7834 -16.7834 -16.7782 -16.7782 -6.9562 -6.9562 -6.8004 -6.8004 -6.7252 -6.7252 -6.6252 -6.6252 -6.5141 -6.5141 -6.4035 -6.4035 -5.1671 -5.1671 -5.0444 -5.0444 -4.7775 -4.7775 -4.7467 -4.7467 -4.6315 -4.6315 -4.6088 -4.6088 k = 0.5000 0.2887 0.0816 ( 4732 PWs) bands (ev): -25.0975 -25.0975 -25.0921 -25.0921 -16.7835 -16.7835 -16.7780 -16.7780 -6.9621 -6.9621 -6.8031 -6.8031 -6.7275 -6.7275 -6.6223 -6.6223 -6.5100 -6.5099 -6.4000 -6.4000 -5.1680 -5.1680 -5.0413 -5.0413 -4.7801 -4.7801 -4.7491 -4.7491 -4.6293 -4.6293 -4.6065 -4.6065 k = 0.5000 0.2887 0.0680 ( 4716 PWs) bands (ev): -25.0976 -25.0976 -25.0920 -25.0920 -16.7835 -16.7835 -16.7780 -16.7780 -6.9671 -6.9671 -6.8053 -6.8053 -6.7295 -6.7295 -6.6197 -6.6197 -6.5063 -6.5063 -6.3971 -6.3971 -5.1687 -5.1686 -5.0387 -5.0386 -4.7824 -4.7824 -4.7511 -4.7511 -4.6275 -4.6275 -4.6046 -4.6046 k = 0.5000 0.2887 0.0544 ( 4718 PWs) bands (ev): -25.0977 -25.0977 -25.0920 -25.0920 -16.7836 -16.7836 -16.7779 -16.7779 -6.9712 -6.9712 -6.8072 -6.8072 -6.7313 -6.7313 -6.6176 -6.6176 -6.5032 -6.5032 -6.3946 -6.3946 -5.1692 -5.1692 -5.0364 -5.0364 -4.7843 -4.7843 -4.7528 -4.7528 -4.6259 -4.6259 -4.6031 -4.6031 k = 0.5000 0.2887 0.0408 ( 4722 PWs) bands (ev): -25.0977 -25.0977 -25.0919 -25.0919 -16.7836 -16.7836 -16.7778 -16.7778 -6.9745 -6.9745 -6.8086 -6.8086 -6.7328 -6.7328 -6.6160 -6.6160 -6.5007 -6.5007 -6.3927 -6.3927 -5.1696 -5.1696 -5.0347 -5.0347 -4.7858 -4.7858 -4.7541 -4.7541 -4.6247 -4.6247 -4.6019 -4.6018 k = 0.5000 0.2887 0.0272 ( 4728 PWs) bands (ev): -25.0978 -25.0978 -25.0919 -25.0919 -16.7836 -16.7836 -16.7778 -16.7778 -6.9768 -6.9768 -6.8097 -6.8097 -6.7339 -6.7339 -6.6148 -6.6148 -6.4989 -6.4989 -6.3914 -6.3914 -5.1699 -5.1699 -5.0334 -5.0334 -4.7869 -4.7869 -4.7551 -4.7551 -4.6238 -4.6238 -4.6010 -4.6010 k = 0.5000 0.2887 0.0136 ( 4726 PWs) bands (ev): -25.0978 -25.0978 -25.0919 -25.0919 -16.7836 -16.7836 -16.7778 -16.7778 -6.9782 -6.9782 -6.8103 -6.8103 -6.7346 -6.7346 -6.6141 -6.6141 -6.4978 -6.4978 -6.3905 -6.3905 -5.1701 -5.1701 -5.0327 -5.0327 -4.7876 -4.7876 -4.7556 -4.7556 -4.6233 -4.6233 -4.6004 -4.6004 k = 0.5000 0.2887-0.0000 ( 4734 PWs) bands (ev): -25.0978 -25.0978 -25.0919 -25.0919 -16.7836 -16.7836 -16.7778 -16.7778 -6.9787 -6.9787 -6.8105 -6.8105 -6.7348 -6.7348 -6.6139 -6.6139 -6.4974 -6.4974 -6.3903 -6.3903 -5.1701 -5.1701 -5.0324 -5.0324 -4.7878 -4.7878 -4.7558 -4.7558 -4.6232 -4.6232 -4.6003 -4.6003 k = 0.3333 0.5774-0.0000 ( 4686 PWs) bands (ev): -25.0936 -25.0936 -25.0935 -25.0935 -16.7827 -16.7826 -16.7809 -16.7808 -6.9777 -6.9777 -6.8560 -6.8308 -6.8306 -6.8205 -6.7337 -6.7337 -6.3802 -6.3296 -6.3241 -6.3241 -5.1306 -5.1151 -5.1125 -5.1116 -4.7780 -4.7780 -4.6815 -4.6807 -4.6754 -4.6746 -4.5968 -4.5968 k = 0.3333 0.5774 0.0136 ( 4686 PWs) bands (ev): -25.0936 -25.0936 -25.0935 -25.0935 -16.7827 -16.7826 -16.7809 -16.7808 -6.9775 -6.9775 -6.8556 -6.8305 -6.8303 -6.8202 -6.7340 -6.7340 -6.3805 -6.3300 -6.3245 -6.3245 -5.1306 -5.1151 -5.1125 -5.1116 -4.7778 -4.7778 -4.6816 -4.6808 -4.6755 -4.6747 -4.5970 -4.5969 k = 0.3333 0.5774 0.0272 ( 4686 PWs) bands (ev): -25.0936 -25.0936 -25.0935 -25.0935 -16.7827 -16.7826 -16.7809 -16.7809 -6.9767 -6.9767 -6.8544 -6.8294 -6.8292 -6.8190 -6.7349 -6.7348 -6.3816 -6.3313 -6.3257 -6.3257 -5.1305 -5.1151 -5.1124 -5.1115 -4.7770 -4.7770 -4.6818 -4.6809 -4.6757 -4.6749 -4.5975 -4.5975 k = 0.3333 0.5774 0.0408 ( 4683 PWs) bands (ev): -25.0936 -25.0935 -25.0935 -25.0935 -16.7827 -16.7827 -16.7809 -16.7809 -6.9755 -6.9754 -6.8525 -6.8276 -6.8274 -6.8172 -6.7363 -6.7363 -6.3834 -6.3333 -6.3276 -6.3276 -5.1304 -5.1152 -5.1124 -5.1114 -4.7759 -4.7759 -4.6821 -4.6813 -4.6760 -4.6752 -4.5984 -4.5984 k = 0.3333 0.5774 0.0544 ( 4704 PWs) bands (ev): -25.0936 -25.0936 -25.0935 -25.0935 -16.7827 -16.7827 -16.7809 -16.7809 -6.9737 -6.9737 -6.8498 -6.8251 -6.8249 -6.8146 -6.7383 -6.7383 -6.3858 -6.3361 -6.3303 -6.3303 -5.1302 -5.1152 -5.1122 -5.1113 -4.7742 -4.7742 -4.6825 -4.6817 -4.6764 -4.6757 -4.5997 -4.5997 k = 0.3333 0.5774 0.0680 ( 4710 PWs) bands (ev): -25.0936 -25.0936 -25.0935 -25.0935 -16.7827 -16.7827 -16.7809 -16.7809 -6.9715 -6.9714 -6.8464 -6.8219 -6.8217 -6.8114 -6.7409 -6.7408 -6.3890 -6.3398 -6.3337 -6.3336 -5.1300 -5.1153 -5.1121 -5.1112 -4.7722 -4.7722 -4.6830 -4.6822 -4.6770 -4.6762 -4.6014 -4.6014 k = 0.3333 0.5774 0.0816 ( 4713 PWs) bands (ev): -25.0936 -25.0936 -25.0935 -25.0935 -16.7828 -16.7827 -16.7810 -16.7809 -6.9688 -6.9687 -6.8422 -6.8182 -6.8180 -6.8075 -6.7439 -6.7438 -6.3927 -6.3441 -6.3377 -6.3377 -5.1297 -5.1154 -5.1119 -5.1110 -4.7696 -4.7696 -4.6837 -4.6828 -4.6776 -4.6769 -4.6034 -4.6034 k = 0.3333 0.5774 0.0952 ( 4707 PWs) bands (ev): -25.0936 -25.0936 -25.0935 -25.0935 -16.7828 -16.7827 -16.7810 -16.7810 -6.9656 -6.9655 -6.8374 -6.8139 -6.8137 -6.8030 -6.7473 -6.7473 -6.3970 -6.3492 -6.3424 -6.3424 -5.1294 -5.1156 -5.1117 -5.1108 -4.7667 -4.7667 -4.6844 -4.6835 -4.6784 -4.6776 -4.6058 -4.6058 k = 0.3333 0.5774 0.1088 ( 4707 PWs) bands (ev): -25.0936 -25.0936 -25.0935 -25.0935 -16.7828 -16.7828 -16.7810 -16.7810 -6.9619 -6.9619 -6.8320 -6.8092 -6.8090 -6.7979 -6.7512 -6.7511 -6.4018 -6.3549 -6.3477 -6.3477 -5.1290 -5.1157 -5.1115 -5.1106 -4.7634 -4.7634 -4.6852 -4.6843 -4.6792 -4.6784 -4.6085 -4.6085 k = 0.3333 0.5774 0.1224 ( 4701 PWs) bands (ev): -25.0936 -25.0936 -25.0935 -25.0935 -16.7828 -16.7828 -16.7811 -16.7810 -6.9578 -6.9578 -6.8260 -6.8042 -6.8040 -6.7924 -6.7552 -6.7552 -6.4071 -6.3612 -6.3536 -6.3536 -5.1286 -5.1159 -5.1112 -5.1103 -4.7597 -4.7597 -4.6860 -4.6852 -4.6800 -4.6793 -4.6115 -4.6115 k = 0.3333 0.5774 0.1359 ( 4707 PWs) bands (ev): -25.0936 -25.0936 -25.0935 -25.0935 -16.7829 -16.7828 -16.7811 -16.7810 -6.9533 -6.9533 -6.8194 -6.7993 -6.7991 -6.7864 -6.7592 -6.7592 -6.4128 -6.3681 -6.3599 -6.3598 -5.1282 -5.1161 -5.1110 -5.1101 -4.7556 -4.7556 -4.6869 -4.6860 -4.6809 -4.6802 -4.6149 -4.6149 k = 0.3333 0.5774 0.1495 ( 4710 PWs) bands (ev): -25.0936 -25.0936 -25.0935 -25.0935 -16.7829 -16.7829 -16.7811 -16.7811 -6.9484 -6.9483 -6.8124 -6.7950 -6.7948 -6.7802 -6.7627 -6.7626 -6.4187 -6.3755 -6.3665 -6.3665 -5.1277 -5.1163 -5.1107 -5.1098 -4.7512 -4.7512 -4.6878 -4.6870 -4.6819 -4.6811 -4.6185 -4.6185 k = 0.3333 0.5774 0.1631 ( 4704 PWs) bands (ev): -25.0936 -25.0935 -25.0935 -25.0935 -16.7830 -16.7829 -16.7812 -16.7811 -6.9431 -6.9430 -6.8051 -6.7923 -6.7921 -6.7737 -6.7646 -6.7645 -6.4248 -6.3832 -6.3735 -6.3735 -5.1272 -5.1165 -5.1104 -5.1096 -4.7466 -4.7465 -4.6887 -4.6879 -4.6828 -4.6821 -4.6225 -4.6225 k = 0.3333 0.5774 0.1767 ( 4704 PWs) bands (ev): -25.0935 -25.0935 -25.0935 -25.0935 -16.7830 -16.7829 -16.7812 -16.7812 -6.9374 -6.9374 -6.7974 -6.7927 -6.7925 -6.7672 -6.7637 -6.7636 -6.4310 -6.3913 -6.3806 -6.3806 -5.1267 -5.1168 -5.1102 -5.1093 -4.7416 -4.7416 -4.6896 -4.6888 -4.6837 -4.6830 -4.6267 -4.6267 k = 0.3333 0.5774 0.1903 ( 4704 PWs) bands (ev): -25.0935 -25.0935 -25.0935 -25.0935 -16.7830 -16.7830 -16.7812 -16.7812 -6.9315 -6.9314 -6.7960 -6.7958 -6.7896 -6.7607 -6.7601 -6.7599 -6.4371 -6.3996 -6.3878 -6.3878 -5.1261 -5.1171 -5.1099 -5.1091 -4.7364 -4.7364 -4.6904 -4.6897 -4.6846 -4.6839 -4.6312 -4.6312 k = 0.3333 0.5774 0.2039 ( 4707 PWs) bands (ev): -25.0935 -25.0935 -25.0935 -25.0935 -16.7831 -16.7830 -16.7813 -16.7812 -6.9252 -6.9251 -6.8011 -6.8010 -6.7817 -6.7549 -6.7548 -6.7544 -6.4430 -6.4080 -6.3949 -6.3949 -5.1256 -5.1174 -5.1097 -5.1088 -4.7311 -4.7311 -4.6913 -4.6905 -4.6854 -4.6848 -4.6360 -4.6360 k = 0.3333 0.5774 0.2175 ( 4719 PWs) bands (ev): -25.0936 -25.0936 -25.0935 -25.0935 -16.7831 -16.7830 -16.7813 -16.7812 -6.9187 -6.9186 -6.8072 -6.8071 -6.7738 -6.7492 -6.7490 -6.7486 -6.4485 -6.4163 -6.4018 -6.4018 -5.1250 -5.1177 -5.1094 -5.1086 -4.7256 -4.7255 -4.6920 -4.6913 -4.6862 -4.6855 -4.6409 -4.6409 k = 0.3333 0.5774 0.2311 ( 4710 PWs) bands (ev): -25.0935 -25.0935 -25.0935 -25.0935 -16.7831 -16.7831 -16.7813 -16.7813 -6.9120 -6.9119 -6.8139 -6.8138 -6.7661 -6.7435 -6.7433 -6.7433 -6.4533 -6.4245 -6.4083 -6.4083 -5.1244 -5.1181 -5.1092 -5.1084 -4.7200 -4.7199 -4.6927 -4.6920 -4.6868 -4.6862 -4.6461 -4.6460 k = 0.3333 0.5774 0.2447 ( 4716 PWs) bands (ev): -25.0935 -25.0935 -25.0935 -25.0935 -16.7831 -16.7831 -16.7813 -16.7813 -6.9051 -6.9050 -6.8208 -6.8207 -6.7588 -6.7388 -6.7381 -6.7379 -6.4574 -6.4323 -6.4142 -6.4142 -5.1238 -5.1185 -5.1090 -5.1082 -4.7143 -4.7143 -4.6934 -4.6926 -4.6873 -4.6867 -4.6513 -4.6513 k = 0.3333 0.5774 0.2583 ( 4704 PWs) bands (ev): -25.0935 -25.0935 -25.0935 -25.0935 -16.7832 -16.7831 -16.7814 -16.7813 -6.8983 -6.8981 -6.8279 -6.8277 -6.7520 -6.7352 -6.7333 -6.7331 -6.4605 -6.4396 -6.4193 -6.4193 -5.1232 -5.1189 -5.1089 -5.1080 -4.7088 -4.7087 -4.6939 -4.6932 -4.6876 -4.6870 -4.6567 -4.6567 k = 0.3333 0.5774 0.2719 ( 4698 PWs) bands (ev): -25.0935 -25.0935 -25.0935 -25.0935 -16.7832 -16.7831 -16.7814 -16.7813 -6.8916 -6.8914 -6.8347 -6.8345 -6.7459 -6.7328 -6.7293 -6.7291 -6.4624 -6.4463 -6.4236 -6.4236 -5.1227 -5.1194 -5.1087 -5.1079 -4.7035 -4.7034 -4.6943 -4.6936 -4.6875 -4.6870 -4.6622 -4.6622 k = 0.3333 0.5774 0.2855 ( 4698 PWs) bands (ev): -25.0935 -25.0935 -25.0935 -25.0935 -16.7832 -16.7831 -16.7814 -16.7813 -6.8855 -6.8852 -6.8411 -6.8408 -6.7407 -6.7317 -6.7263 -6.7261 -6.4630 -6.4520 -6.4268 -6.4267 -5.1221 -5.1198 -5.1086 -5.1078 -4.6991 -4.6988 -4.6946 -4.6939 -4.6868 -4.6864 -4.6675 -4.6675 k = 0.3333 0.5774 0.2991 ( 4692 PWs) bands (ev): -25.0935 -25.0935 -25.0935 -25.0935 -16.7832 -16.7831 -16.7814 -16.7814 -6.8807 -6.8804 -6.8460 -6.8457 -6.7365 -6.7320 -6.7244 -6.7242 -6.4622 -6.4567 -6.4287 -6.4287 -5.1216 -5.1203 -5.1086 -5.1078 -4.6962 -4.6958 -4.6948 -4.6941 -4.6849 -4.6847 -4.6722 -4.6722 k = 0.3333 0.5774 0.3127 ( 4692 PWs) bands (ev): -25.0935 -25.0935 -25.0935 -25.0935 -16.7832 -16.7831 -16.7814 -16.7814 -6.8788 -6.8784 -6.8480 -6.8476 -6.7337 -6.7335 -6.7238 -6.7236 -6.4601 -6.4601 -6.4294 -6.4294 -5.1214 -5.1205 -5.1086 -5.1078 -4.6952 -4.6948 -4.6948 -4.6941 -4.6834 -4.6833 -4.6747 -4.6746 Writing output data file NF.save init_run : 0.48s CPU 0.30s WALL ( 1 calls) electrons : 125.44s CPU 66.90s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.01s WALL ( 1 calls) potinit : 0.17s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 125.44s CPU 66.89s WALL ( 1 calls) v_of_rho : 0.06s CPU 0.03s WALL ( 1 calls) v_h : 0.05s CPU 0.03s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.02s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.11s WALL ( 306 calls) cegterg : 109.10s CPU 57.10s WALL ( 306 calls) Called by sum_band: Called by *egterg: h_psi : 84.20s CPU 44.69s WALL ( 2448 calls) s_psi : 1.45s CPU 0.78s WALL ( 2448 calls) g_psi : 0.13s CPU 0.09s WALL ( 1836 calls) cdiaghg : 26.04s CPU 13.31s WALL ( 2142 calls) cegterg:over : 4.19s CPU 2.10s WALL ( 1836 calls) cegterg:upda : 3.00s CPU 1.55s WALL ( 1836 calls) cegterg:last : 1.79s CPU 0.94s WALL ( 612 calls) cdiaghg:chol : 1.35s CPU 0.74s WALL ( 2142 calls) cdiaghg:inve : 0.73s CPU 0.36s WALL ( 2142 calls) cdiaghg:para : 1.30s CPU 0.66s WALL ( 4284 calls) Called by h_psi: h_psi:vloc : 80.00s CPU 42.47s WALL ( 2448 calls) h_psi:vnl : 4.02s CPU 2.13s WALL ( 2448 calls) add_vuspsi : 1.99s CPU 0.99s WALL ( 2448 calls) General routines calbec : 2.02s CPU 1.14s WALL ( 2448 calls) fft : 0.07s CPU 0.03s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 75.36s CPU 40.05s WALL ( 279336 calls) interpolate : 0.03s CPU 0.02s WALL ( 4 calls) davcio : 0.62s CPU 0.74s WALL ( 612 calls) Parallel routines fft_scatter : 34.31s CPU 17.92s WALL ( 279359 calls) PWSCF : 2m16.32s CPU 1m25.73s WALL This run was terminated on: 4: 1:47 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=