Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:48:14 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: ./H4NF.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 43 26 7 2225 1084 167 Max 44 27 8 2231 1107 178 Sum 1555 955 283 80207 39427 6183 bravais-lattice index = 14 lattice parameter (alat) = 8.3883 a.u. unit-cell volume = 824.9035 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 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)= 8.388305 celldm(2)= 1.000000 celldm(3)= 1.613801 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 1.613801 ) 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 0.619655 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 PseudoPot. # 3 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) N 5.00 14.00670 N( 1.00) F 7.00 18.99840 F( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8069004 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8069004 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8069004 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8069004 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8069004 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8069004 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 301 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 2) = ( 0.0121951 0.0070409 -0.0000000), wk = 0.0033223 k( 3) = ( 0.0243902 0.0140817 -0.0000000), wk = 0.0033223 k( 4) = ( 0.0365854 0.0211226 -0.0000000), wk = 0.0033223 k( 5) = ( 0.0487805 0.0281634 -0.0000000), wk = 0.0033223 k( 6) = ( 0.0609756 0.0352043 -0.0000000), wk = 0.0033223 k( 7) = ( 0.0731707 0.0422451 -0.0000000), wk = 0.0033223 k( 8) = ( 0.0853658 0.0492860 -0.0000000), wk = 0.0033223 k( 9) = ( 0.0975610 0.0563269 -0.0000000), wk = 0.0033223 k( 10) = ( 0.1097561 0.0633677 -0.0000000), wk = 0.0033223 k( 11) = ( 0.1219512 0.0704086 -0.0000000), wk = 0.0033223 k( 12) = ( 0.1341463 0.0774494 -0.0000000), wk = 0.0033223 k( 13) = ( 0.1463415 0.0844903 -0.0000000), wk = 0.0033223 k( 14) = ( 0.1585366 0.0915311 -0.0000000), wk = 0.0033223 k( 15) = ( 0.1707317 0.0985720 -0.0000000), wk = 0.0033223 k( 16) = ( 0.1829268 0.1056129 -0.0000000), wk = 0.0033223 k( 17) = ( 0.1951219 0.1126537 -0.0000000), wk = 0.0033223 k( 18) = ( 0.2073171 0.1196946 -0.0000000), wk = 0.0033223 k( 19) = ( 0.2195122 0.1267354 -0.0000000), wk = 0.0033223 k( 20) = ( 0.2317073 0.1337763 -0.0000000), wk = 0.0033223 k( 21) = ( 0.2439024 0.1408171 -0.0000000), wk = 0.0033223 k( 22) = ( 0.2560976 0.1478580 -0.0000000), wk = 0.0033223 k( 23) = ( 0.2682927 0.1548989 -0.0000000), wk = 0.0033223 k( 24) = ( 0.2804878 0.1619397 -0.0000000), wk = 0.0033223 k( 25) = ( 0.2926829 0.1689806 -0.0000000), wk = 0.0033223 k( 26) = ( 0.3048781 0.1760214 -0.0000000), wk = 0.0033223 k( 27) = ( 0.3170732 0.1830623 -0.0000000), wk = 0.0033223 k( 28) = ( 0.3292683 0.1901031 -0.0000000), wk = 0.0033223 k( 29) = ( 0.3414634 0.1971440 -0.0000000), wk = 0.0033223 k( 30) = ( 0.3536585 0.2041849 -0.0000000), wk = 0.0033223 k( 31) = ( 0.3658537 0.2112257 -0.0000000), wk = 0.0033223 k( 32) = ( 0.3780488 0.2182666 -0.0000000), wk = 0.0033223 k( 33) = ( 0.3902439 0.2253074 -0.0000000), wk = 0.0033223 k( 34) = ( 0.4024390 0.2323483 -0.0000000), wk = 0.0033223 k( 35) = ( 0.4146341 0.2393891 -0.0000000), wk = 0.0033223 k( 36) = ( 0.4268293 0.2464300 -0.0000000), wk = 0.0033223 k( 37) = ( 0.4390244 0.2534708 -0.0000000), wk = 0.0033223 k( 38) = ( 0.4512195 0.2605117 -0.0000000), wk = 0.0033223 k( 39) = ( 0.4634146 0.2675526 -0.0000000), wk = 0.0033223 k( 40) = ( 0.4756098 0.2745934 -0.0000000), wk = 0.0033223 k( 41) = ( 0.4878049 0.2816343 -0.0000000), wk = 0.0033223 k( 42) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033223 k( 43) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033223 k( 44) = ( 0.4930556 0.3007033 -0.0000000), wk = 0.0033223 k( 45) = ( 0.4861111 0.3127314 -0.0000000), wk = 0.0033223 k( 46) = ( 0.4791667 0.3247595 -0.0000000), wk = 0.0033223 k( 47) = ( 0.4722222 0.3367877 -0.0000000), wk = 0.0033223 k( 48) = ( 0.4652778 0.3488158 -0.0000000), wk = 0.0033223 k( 49) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0033223 k( 50) = ( 0.4513889 0.3728720 -0.0000000), wk = 0.0033223 k( 51) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0033223 k( 52) = ( 0.4375000 0.3969283 -0.0000000), wk = 0.0033223 k( 53) = ( 0.4305556 0.4089564 -0.0000000), wk = 0.0033223 k( 54) = ( 0.4236111 0.4209846 -0.0000000), wk = 0.0033223 k( 55) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0033223 k( 56) = ( 0.4097222 0.4450408 -0.0000000), wk = 0.0033223 k( 57) = ( 0.4027778 0.4570690 -0.0000000), wk = 0.0033223 k( 58) = ( 0.3958333 0.4690971 -0.0000000), wk = 0.0033223 k( 59) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0033223 k( 60) = ( 0.3819444 0.4931534 -0.0000000), wk = 0.0033223 k( 61) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0033223 k( 62) = ( 0.3680556 0.5172096 -0.0000000), wk = 0.0033223 k( 63) = ( 0.3611111 0.5292377 -0.0000000), wk = 0.0033223 k( 64) = ( 0.3541667 0.5412659 -0.0000000), wk = 0.0033223 k( 65) = ( 0.3472222 0.5532940 -0.0000000), wk = 0.0033223 k( 66) = ( 0.3402778 0.5653221 -0.0000000), wk = 0.0033223 k( 67) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033223 k( 68) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033223 k( 69) = ( 0.3263889 0.5653221 -0.0000000), wk = 0.0033223 k( 70) = ( 0.3194444 0.5532940 -0.0000000), wk = 0.0033223 k( 71) = ( 0.3125000 0.5412659 -0.0000000), wk = 0.0033223 k( 72) = ( 0.3055556 0.5292378 -0.0000000), wk = 0.0033223 k( 73) = ( 0.2986111 0.5172096 -0.0000000), wk = 0.0033223 k( 74) = ( 0.2916667 0.5051815 -0.0000000), wk = 0.0033223 k( 75) = ( 0.2847222 0.4931534 -0.0000000), wk = 0.0033223 k( 76) = ( 0.2777778 0.4811252 -0.0000000), wk = 0.0033223 k( 77) = ( 0.2708333 0.4690971 -0.0000000), wk = 0.0033223 k( 78) = ( 0.2638889 0.4570690 -0.0000000), wk = 0.0033223 k( 79) = ( 0.2569444 0.4450408 -0.0000000), wk = 0.0033223 k( 80) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0033223 k( 81) = ( 0.2430556 0.4209846 -0.0000000), wk = 0.0033223 k( 82) = ( 0.2361111 0.4089564 -0.0000000), wk = 0.0033223 k( 83) = ( 0.2291667 0.3969283 -0.0000000), wk = 0.0033223 k( 84) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0033223 k( 85) = ( 0.2152778 0.3728721 -0.0000000), wk = 0.0033223 k( 86) = ( 0.2083333 0.3608439 -0.0000000), wk = 0.0033223 k( 87) = ( 0.2013889 0.3488158 -0.0000000), wk = 0.0033223 k( 88) = ( 0.1944444 0.3367876 -0.0000000), wk = 0.0033223 k( 89) = ( 0.1875000 0.3247595 -0.0000000), wk = 0.0033223 k( 90) = ( 0.1805556 0.3127314 -0.0000000), wk = 0.0033223 k( 91) = ( 0.1736111 0.3007033 -0.0000000), wk = 0.0033223 k( 92) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0033223 k( 93) = ( 0.1597222 0.2766470 -0.0000000), wk = 0.0033223 k( 94) = ( 0.1527778 0.2646189 -0.0000000), wk = 0.0033223 k( 95) = ( 0.1458333 0.2525907 -0.0000000), wk = 0.0033223 k( 96) = ( 0.1388889 0.2405626 -0.0000000), wk = 0.0033223 k( 97) = ( 0.1319444 0.2285345 -0.0000000), wk = 0.0033223 k( 98) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0033223 k( 99) = ( 0.1180556 0.2044782 -0.0000000), wk = 0.0033223 k( 100) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0033223 k( 101) = ( 0.1041667 0.1804220 -0.0000000), wk = 0.0033223 k( 102) = ( 0.0972222 0.1683938 -0.0000000), wk = 0.0033223 k( 103) = ( 0.0902778 0.1563657 -0.0000000), wk = 0.0033223 k( 104) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0033223 k( 105) = ( 0.0763889 0.1323094 -0.0000000), wk = 0.0033223 k( 106) = ( 0.0694444 0.1202813 -0.0000000), wk = 0.0033223 k( 107) = ( 0.0625000 0.1082532 -0.0000000), wk = 0.0033223 k( 108) = ( 0.0555556 0.0962251 -0.0000000), wk = 0.0033223 k( 109) = ( 0.0486111 0.0841969 -0.0000000), wk = 0.0033223 k( 110) = ( 0.0416667 0.0721688 -0.0000000), wk = 0.0033223 k( 111) = ( 0.0347222 0.0601406 -0.0000000), wk = 0.0033223 k( 112) = ( 0.0277778 0.0481125 -0.0000000), wk = 0.0033223 k( 113) = ( 0.0208333 0.0360844 -0.0000000), wk = 0.0033223 k( 114) = ( 0.0138889 0.0240563 -0.0000000), wk = 0.0033223 k( 115) = ( 0.0069444 0.0120281 -0.0000000), wk = 0.0033223 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 117) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 118) = ( 0.0000000 0.0000000 0.0140831), wk = 0.0033223 k( 119) = ( 0.0000000 0.0000000 0.0281661), wk = 0.0033223 k( 120) = ( 0.0000000 0.0000000 0.0422492), wk = 0.0033223 k( 121) = ( 0.0000000 0.0000000 0.0563323), wk = 0.0033223 k( 122) = ( 0.0000000 0.0000000 0.0704154), wk = 0.0033223 k( 123) = ( 0.0000000 0.0000000 0.0844984), wk = 0.0033223 k( 124) = ( 0.0000000 0.0000000 0.0985815), wk = 0.0033223 k( 125) = ( 0.0000000 0.0000000 0.1126646), wk = 0.0033223 k( 126) = ( 0.0000000 0.0000000 0.1267477), wk = 0.0033223 k( 127) = ( 0.0000000 0.0000000 0.1408307), wk = 0.0033223 k( 128) = ( 0.0000000 0.0000000 0.1549138), wk = 0.0033223 k( 129) = ( 0.0000000 0.0000000 0.1689969), wk = 0.0033223 k( 130) = ( 0.0000000 0.0000000 0.1830799), wk = 0.0033223 k( 131) = ( 0.0000000 0.0000000 0.1971630), wk = 0.0033223 k( 132) = ( 0.0000000 0.0000000 0.2112461), wk = 0.0033223 k( 133) = ( 0.0000000 0.0000000 0.2253292), wk = 0.0033223 k( 134) = ( 0.0000000 0.0000000 0.2394122), wk = 0.0033223 k( 135) = ( 0.0000000 0.0000000 0.2534953), wk = 0.0033223 k( 136) = ( 0.0000000 0.0000000 0.2675784), wk = 0.0033223 k( 137) = ( 0.0000000 0.0000000 0.2816615), wk = 0.0033223 k( 138) = ( 0.0000000 0.0000000 0.2957445), wk = 0.0033223 k( 139) = ( 0.0000000 0.0000000 0.3098276), wk = 0.0033223 k( 140) = ( 0.0000000 0.0000000 0.3098276), wk = 0.0033223 k( 141) = ( 0.0121951 0.0070409 0.3098276), wk = 0.0033223 k( 142) = ( 0.0243902 0.0140817 0.3098276), wk = 0.0033223 k( 143) = ( 0.0365854 0.0211226 0.3098276), wk = 0.0033223 k( 144) = ( 0.0487805 0.0281634 0.3098276), wk = 0.0033223 k( 145) = ( 0.0609756 0.0352043 0.3098276), wk = 0.0033223 k( 146) = ( 0.0731707 0.0422451 0.3098276), wk = 0.0033223 k( 147) = ( 0.0853658 0.0492860 0.3098276), wk = 0.0033223 k( 148) = ( 0.0975610 0.0563269 0.3098276), wk = 0.0033223 k( 149) = ( 0.1097561 0.0633677 0.3098276), wk = 0.0033223 k( 150) = ( 0.1219512 0.0704086 0.3098276), wk = 0.0033223 k( 151) = ( 0.1341463 0.0774494 0.3098276), wk = 0.0033223 k( 152) = ( 0.1463415 0.0844903 0.3098276), wk = 0.0033223 k( 153) = ( 0.1585366 0.0915311 0.3098276), wk = 0.0033223 k( 154) = ( 0.1707317 0.0985720 0.3098276), wk = 0.0033223 k( 155) = ( 0.1829268 0.1056129 0.3098276), wk = 0.0033223 k( 156) = ( 0.1951219 0.1126537 0.3098276), wk = 0.0033223 k( 157) = ( 0.2073171 0.1196946 0.3098276), wk = 0.0033223 k( 158) = ( 0.2195122 0.1267354 0.3098276), wk = 0.0033223 k( 159) = ( 0.2317073 0.1337763 0.3098276), wk = 0.0033223 k( 160) = ( 0.2439024 0.1408171 0.3098276), wk = 0.0033223 k( 161) = ( 0.2560976 0.1478580 0.3098276), wk = 0.0033223 k( 162) = ( 0.2682927 0.1548989 0.3098276), wk = 0.0033223 k( 163) = ( 0.2804878 0.1619397 0.3098276), wk = 0.0033223 k( 164) = ( 0.2926829 0.1689806 0.3098276), wk = 0.0033223 k( 165) = ( 0.3048781 0.1760214 0.3098276), wk = 0.0033223 k( 166) = ( 0.3170732 0.1830623 0.3098276), wk = 0.0033223 k( 167) = ( 0.3292683 0.1901031 0.3098276), wk = 0.0033223 k( 168) = ( 0.3414634 0.1971440 0.3098276), wk = 0.0033223 k( 169) = ( 0.3536585 0.2041849 0.3098276), wk = 0.0033223 k( 170) = ( 0.3658537 0.2112257 0.3098276), wk = 0.0033223 k( 171) = ( 0.3780488 0.2182666 0.3098276), wk = 0.0033223 k( 172) = ( 0.3902439 0.2253074 0.3098276), wk = 0.0033223 k( 173) = ( 0.4024390 0.2323483 0.3098276), wk = 0.0033223 k( 174) = ( 0.4146341 0.2393891 0.3098276), wk = 0.0033223 k( 175) = ( 0.4268293 0.2464300 0.3098276), wk = 0.0033223 k( 176) = ( 0.4390244 0.2534708 0.3098276), wk = 0.0033223 k( 177) = ( 0.4512195 0.2605117 0.3098276), wk = 0.0033223 k( 178) = ( 0.4634146 0.2675526 0.3098276), wk = 0.0033223 k( 179) = ( 0.4756098 0.2745934 0.3098276), wk = 0.0033223 k( 180) = ( 0.4878049 0.2816343 0.3098276), wk = 0.0033223 k( 181) = ( 0.5000000 0.2886751 0.3098276), wk = 0.0033223 k( 182) = ( 0.5000000 0.2886751 0.3098276), wk = 0.0033223 k( 183) = ( 0.4930556 0.3007033 0.3098276), wk = 0.0033223 k( 184) = ( 0.4861111 0.3127314 0.3098276), wk = 0.0033223 k( 185) = ( 0.4791667 0.3247595 0.3098276), wk = 0.0033223 k( 186) = ( 0.4722222 0.3367877 0.3098276), wk = 0.0033223 k( 187) = ( 0.4652778 0.3488158 0.3098276), wk = 0.0033223 k( 188) = ( 0.4583333 0.3608439 0.3098276), wk = 0.0033223 k( 189) = ( 0.4513889 0.3728720 0.3098276), wk = 0.0033223 k( 190) = ( 0.4444444 0.3849002 0.3098276), wk = 0.0033223 k( 191) = ( 0.4375000 0.3969283 0.3098276), wk = 0.0033223 k( 192) = ( 0.4305556 0.4089564 0.3098276), wk = 0.0033223 k( 193) = ( 0.4236111 0.4209846 0.3098276), wk = 0.0033223 k( 194) = ( 0.4166667 0.4330127 0.3098276), wk = 0.0033223 k( 195) = ( 0.4097222 0.4450408 0.3098276), wk = 0.0033223 k( 196) = ( 0.4027778 0.4570690 0.3098276), wk = 0.0033223 k( 197) = ( 0.3958333 0.4690971 0.3098276), wk = 0.0033223 k( 198) = ( 0.3888889 0.4811252 0.3098276), wk = 0.0033223 k( 199) = ( 0.3819444 0.4931534 0.3098276), wk = 0.0033223 k( 200) = ( 0.3750000 0.5051815 0.3098276), wk = 0.0033223 k( 201) = ( 0.3680556 0.5172096 0.3098276), wk = 0.0033223 k( 202) = ( 0.3611111 0.5292377 0.3098276), wk = 0.0033223 k( 203) = ( 0.3541667 0.5412659 0.3098276), wk = 0.0033223 k( 204) = ( 0.3472222 0.5532940 0.3098276), wk = 0.0033223 k( 205) = ( 0.3402778 0.5653221 0.3098276), wk = 0.0033223 k( 206) = ( 0.3333333 0.5773503 0.3098276), wk = 0.0033223 k( 207) = ( 0.3333333 0.5773503 0.3098276), wk = 0.0033223 k( 208) = ( 0.3263889 0.5653221 0.3098276), wk = 0.0033223 k( 209) = ( 0.3194444 0.5532940 0.3098276), wk = 0.0033223 k( 210) = ( 0.3125000 0.5412659 0.3098276), wk = 0.0033223 k( 211) = ( 0.3055556 0.5292378 0.3098276), wk = 0.0033223 k( 212) = ( 0.2986111 0.5172096 0.3098276), wk = 0.0033223 k( 213) = ( 0.2916667 0.5051815 0.3098276), wk = 0.0033223 k( 214) = ( 0.2847222 0.4931534 0.3098276), wk = 0.0033223 k( 215) = ( 0.2777778 0.4811252 0.3098276), wk = 0.0033223 k( 216) = ( 0.2708333 0.4690971 0.3098276), wk = 0.0033223 k( 217) = ( 0.2638889 0.4570690 0.3098276), wk = 0.0033223 k( 218) = ( 0.2569444 0.4450408 0.3098276), wk = 0.0033223 k( 219) = ( 0.2500000 0.4330127 0.3098276), wk = 0.0033223 k( 220) = ( 0.2430556 0.4209846 0.3098276), wk = 0.0033223 k( 221) = ( 0.2361111 0.4089564 0.3098276), wk = 0.0033223 k( 222) = ( 0.2291667 0.3969283 0.3098276), wk = 0.0033223 k( 223) = ( 0.2222222 0.3849002 0.3098276), wk = 0.0033223 k( 224) = ( 0.2152778 0.3728721 0.3098276), wk = 0.0033223 k( 225) = ( 0.2083333 0.3608439 0.3098276), wk = 0.0033223 k( 226) = ( 0.2013889 0.3488158 0.3098276), wk = 0.0033223 k( 227) = ( 0.1944444 0.3367876 0.3098276), wk = 0.0033223 k( 228) = ( 0.1875000 0.3247595 0.3098276), wk = 0.0033223 k( 229) = ( 0.1805556 0.3127314 0.3098276), wk = 0.0033223 k( 230) = ( 0.1736111 0.3007033 0.3098276), wk = 0.0033223 k( 231) = ( 0.1666667 0.2886751 0.3098276), wk = 0.0033223 k( 232) = ( 0.1597222 0.2766470 0.3098276), wk = 0.0033223 k( 233) = ( 0.1527778 0.2646189 0.3098276), wk = 0.0033223 k( 234) = ( 0.1458333 0.2525907 0.3098276), wk = 0.0033223 k( 235) = ( 0.1388889 0.2405626 0.3098276), wk = 0.0033223 k( 236) = ( 0.1319444 0.2285345 0.3098276), wk = 0.0033223 k( 237) = ( 0.1250000 0.2165064 0.3098276), wk = 0.0033223 k( 238) = ( 0.1180556 0.2044782 0.3098276), wk = 0.0033223 k( 239) = ( 0.1111111 0.1924501 0.3098276), wk = 0.0033223 k( 240) = ( 0.1041667 0.1804220 0.3098276), wk = 0.0033223 k( 241) = ( 0.0972222 0.1683938 0.3098276), wk = 0.0033223 k( 242) = ( 0.0902778 0.1563657 0.3098276), wk = 0.0033223 k( 243) = ( 0.0833333 0.1443376 0.3098276), wk = 0.0033223 k( 244) = ( 0.0763889 0.1323094 0.3098276), wk = 0.0033223 k( 245) = ( 0.0694444 0.1202813 0.3098276), wk = 0.0033223 k( 246) = ( 0.0625000 0.1082532 0.3098276), wk = 0.0033223 k( 247) = ( 0.0555556 0.0962251 0.3098276), wk = 0.0033223 k( 248) = ( 0.0486111 0.0841969 0.3098276), wk = 0.0033223 k( 249) = ( 0.0416667 0.0721688 0.3098276), wk = 0.0033223 k( 250) = ( 0.0347222 0.0601406 0.3098276), wk = 0.0033223 k( 251) = ( 0.0277778 0.0481125 0.3098276), wk = 0.0033223 k( 252) = ( 0.0208333 0.0360844 0.3098276), wk = 0.0033223 k( 253) = ( 0.0138889 0.0240563 0.3098276), wk = 0.0033223 k( 254) = ( 0.0069444 0.0120281 0.3098276), wk = 0.0033223 k( 255) = ( 0.0000000 0.0000000 0.3098276), wk = 0.0033223 k( 256) = ( 0.5000000 0.2886751 0.3098276), wk = 0.0033223 k( 257) = ( 0.5000000 0.2886751 0.2957445), wk = 0.0033223 k( 258) = ( 0.5000000 0.2886751 0.2816615), wk = 0.0033223 k( 259) = ( 0.5000000 0.2886751 0.2675784), wk = 0.0033223 k( 260) = ( 0.5000000 0.2886751 0.2534953), wk = 0.0033223 k( 261) = ( 0.5000000 0.2886751 0.2394122), wk = 0.0033223 k( 262) = ( 0.5000000 0.2886751 0.2253292), wk = 0.0033223 k( 263) = ( 0.5000000 0.2886751 0.2112461), wk = 0.0033223 k( 264) = ( 0.5000000 0.2886751 0.1971630), wk = 0.0033223 k( 265) = ( 0.5000000 0.2886751 0.1830799), wk = 0.0033223 k( 266) = ( 0.5000000 0.2886751 0.1689969), wk = 0.0033223 k( 267) = ( 0.5000000 0.2886751 0.1549138), wk = 0.0033223 k( 268) = ( 0.5000000 0.2886751 0.1408307), wk = 0.0033223 k( 269) = ( 0.5000000 0.2886751 0.1267477), wk = 0.0033223 k( 270) = ( 0.5000000 0.2886751 0.1126646), wk = 0.0033223 k( 271) = ( 0.5000000 0.2886751 0.0985815), wk = 0.0033223 k( 272) = ( 0.5000000 0.2886751 0.0844984), wk = 0.0033223 k( 273) = ( 0.5000000 0.2886751 0.0704154), wk = 0.0033223 k( 274) = ( 0.5000000 0.2886751 0.0563323), wk = 0.0033223 k( 275) = ( 0.5000000 0.2886751 0.0422492), wk = 0.0033223 k( 276) = ( 0.5000000 0.2886751 0.0281661), wk = 0.0033223 k( 277) = ( 0.5000000 0.2886751 0.0140831), wk = 0.0033223 k( 278) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033223 k( 279) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033223 k( 280) = ( 0.3333333 0.5773503 0.0140831), wk = 0.0033223 k( 281) = ( 0.3333333 0.5773503 0.0281661), wk = 0.0033223 k( 282) = ( 0.3333333 0.5773503 0.0422492), wk = 0.0033223 k( 283) = ( 0.3333333 0.5773503 0.0563323), wk = 0.0033223 k( 284) = ( 0.3333333 0.5773503 0.0704154), wk = 0.0033223 k( 285) = ( 0.3333333 0.5773503 0.0844984), wk = 0.0033223 k( 286) = ( 0.3333333 0.5773503 0.0985815), wk = 0.0033223 k( 287) = ( 0.3333333 0.5773503 0.1126646), wk = 0.0033223 k( 288) = ( 0.3333333 0.5773503 0.1267477), wk = 0.0033223 k( 289) = ( 0.3333333 0.5773503 0.1408307), wk = 0.0033223 k( 290) = ( 0.3333333 0.5773503 0.1549138), wk = 0.0033223 k( 291) = ( 0.3333333 0.5773503 0.1689969), wk = 0.0033223 k( 292) = ( 0.3333333 0.5773503 0.1830799), wk = 0.0033223 k( 293) = ( 0.3333333 0.5773503 0.1971630), wk = 0.0033223 k( 294) = ( 0.3333333 0.5773503 0.2112461), wk = 0.0033223 k( 295) = ( 0.3333333 0.5773503 0.2253292), wk = 0.0033223 k( 296) = ( 0.3333333 0.5773503 0.2394122), wk = 0.0033223 k( 297) = ( 0.3333333 0.5773503 0.2534953), wk = 0.0033223 k( 298) = ( 0.3333333 0.5773503 0.2675784), wk = 0.0033223 k( 299) = ( 0.3333333 0.5773503 0.2816615), wk = 0.0033223 k( 300) = ( 0.3333333 0.5773503 0.2957445), wk = 0.0033223 k( 301) = ( 0.3333333 0.5773503 0.3098276), wk = 0.0033223 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 2) = ( 0.0121951 0.0000000 -0.0000000), wk = 0.0033223 k( 3) = ( 0.0243902 0.0000000 -0.0000000), wk = 0.0033223 k( 4) = ( 0.0365854 0.0000000 -0.0000000), wk = 0.0033223 k( 5) = ( 0.0487805 0.0000000 -0.0000000), wk = 0.0033223 k( 6) = ( 0.0609756 -0.0000000 -0.0000000), wk = 0.0033223 k( 7) = ( 0.0731707 0.0000000 -0.0000000), wk = 0.0033223 k( 8) = ( 0.0853658 -0.0000000 -0.0000000), wk = 0.0033223 k( 9) = ( 0.0975610 0.0000000 -0.0000000), wk = 0.0033223 k( 10) = ( 0.1097561 0.0000000 -0.0000000), wk = 0.0033223 k( 11) = ( 0.1219512 -0.0000000 -0.0000000), wk = 0.0033223 k( 12) = ( 0.1341463 0.0000000 -0.0000000), wk = 0.0033223 k( 13) = ( 0.1463415 0.0000000 -0.0000000), wk = 0.0033223 k( 14) = ( 0.1585366 -0.0000000 -0.0000000), wk = 0.0033223 k( 15) = ( 0.1707317 -0.0000000 -0.0000000), wk = 0.0033223 k( 16) = ( 0.1829268 -0.0000000 -0.0000000), wk = 0.0033223 k( 17) = ( 0.1951219 0.0000000 -0.0000000), wk = 0.0033223 k( 18) = ( 0.2073171 -0.0000000 -0.0000000), wk = 0.0033223 k( 19) = ( 0.2195122 0.0000000 -0.0000000), wk = 0.0033223 k( 20) = ( 0.2317073 -0.0000000 -0.0000000), wk = 0.0033223 k( 21) = ( 0.2439024 -0.0000000 -0.0000000), wk = 0.0033223 k( 22) = ( 0.2560976 0.0000000 -0.0000000), wk = 0.0033223 k( 23) = ( 0.2682927 0.0000000 -0.0000000), wk = 0.0033223 k( 24) = ( 0.2804878 0.0000000 -0.0000000), wk = 0.0033223 k( 25) = ( 0.2926829 -0.0000000 -0.0000000), wk = 0.0033223 k( 26) = ( 0.3048781 0.0000000 -0.0000000), wk = 0.0033223 k( 27) = ( 0.3170732 0.0000000 -0.0000000), wk = 0.0033223 k( 28) = ( 0.3292683 -0.0000000 -0.0000000), wk = 0.0033223 k( 29) = ( 0.3414634 -0.0000000 -0.0000000), wk = 0.0033223 k( 30) = ( 0.3536585 -0.0000000 -0.0000000), wk = 0.0033223 k( 31) = ( 0.3658537 -0.0000000 -0.0000000), wk = 0.0033223 k( 32) = ( 0.3780488 0.0000000 -0.0000000), wk = 0.0033223 k( 33) = ( 0.3902439 0.0000000 -0.0000000), wk = 0.0033223 k( 34) = ( 0.4024390 0.0000000 -0.0000000), wk = 0.0033223 k( 35) = ( 0.4146341 0.0000000 -0.0000000), wk = 0.0033223 k( 36) = ( 0.4268293 -0.0000000 -0.0000000), wk = 0.0033223 k( 37) = ( 0.4390244 0.0000000 -0.0000000), wk = 0.0033223 k( 38) = ( 0.4512195 -0.0000000 -0.0000000), wk = 0.0033223 k( 39) = ( 0.4634146 -0.0000000 -0.0000000), wk = 0.0033223 k( 40) = ( 0.4756098 -0.0000000 -0.0000000), wk = 0.0033223 k( 41) = ( 0.4878049 -0.0000000 -0.0000000), wk = 0.0033223 k( 42) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0033223 k( 43) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0033223 k( 44) = ( 0.4930556 0.0138889 -0.0000000), wk = 0.0033223 k( 45) = ( 0.4861111 0.0277778 -0.0000000), wk = 0.0033223 k( 46) = ( 0.4791667 0.0416667 -0.0000000), wk = 0.0033223 k( 47) = ( 0.4722222 0.0555556 -0.0000000), wk = 0.0033223 k( 48) = ( 0.4652778 0.0694444 -0.0000000), wk = 0.0033223 k( 49) = ( 0.4583333 0.0833333 -0.0000000), wk = 0.0033223 k( 50) = ( 0.4513889 0.0972222 -0.0000000), wk = 0.0033223 k( 51) = ( 0.4444444 0.1111111 -0.0000000), wk = 0.0033223 k( 52) = ( 0.4375000 0.1250000 -0.0000000), wk = 0.0033223 k( 53) = ( 0.4305556 0.1388889 -0.0000000), wk = 0.0033223 k( 54) = ( 0.4236111 0.1527778 0.0000000), wk = 0.0033223 k( 55) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0033223 k( 56) = ( 0.4097222 0.1805556 -0.0000000), wk = 0.0033223 k( 57) = ( 0.4027778 0.1944444 -0.0000000), wk = 0.0033223 k( 58) = ( 0.3958333 0.2083333 -0.0000000), wk = 0.0033223 k( 59) = ( 0.3888889 0.2222222 -0.0000000), wk = 0.0033223 k( 60) = ( 0.3819444 0.2361111 -0.0000000), wk = 0.0033223 k( 61) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0033223 k( 62) = ( 0.3680556 0.2638889 -0.0000000), wk = 0.0033223 k( 63) = ( 0.3611111 0.2777778 -0.0000000), wk = 0.0033223 k( 64) = ( 0.3541667 0.2916667 -0.0000000), wk = 0.0033223 k( 65) = ( 0.3472222 0.3055556 0.0000000), wk = 0.0033223 k( 66) = ( 0.3402778 0.3194444 -0.0000000), wk = 0.0033223 k( 67) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0033223 k( 68) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0033223 k( 69) = ( 0.3263889 0.3263889 -0.0000000), wk = 0.0033223 k( 70) = ( 0.3194444 0.3194444 0.0000000), wk = 0.0033223 k( 71) = ( 0.3125000 0.3125000 -0.0000000), wk = 0.0033223 k( 72) = ( 0.3055556 0.3055556 -0.0000000), wk = 0.0033223 k( 73) = ( 0.2986111 0.2986111 -0.0000000), wk = 0.0033223 k( 74) = ( 0.2916667 0.2916667 -0.0000000), wk = 0.0033223 k( 75) = ( 0.2847222 0.2847222 0.0000000), wk = 0.0033223 k( 76) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0033223 k( 77) = ( 0.2708333 0.2708333 0.0000000), wk = 0.0033223 k( 78) = ( 0.2638889 0.2638889 0.0000000), wk = 0.0033223 k( 79) = ( 0.2569444 0.2569444 -0.0000000), wk = 0.0033223 k( 80) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0033223 k( 81) = ( 0.2430556 0.2430556 -0.0000000), wk = 0.0033223 k( 82) = ( 0.2361111 0.2361111 -0.0000000), wk = 0.0033223 k( 83) = ( 0.2291667 0.2291667 -0.0000000), wk = 0.0033223 k( 84) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0033223 k( 85) = ( 0.2152778 0.2152778 -0.0000000), wk = 0.0033223 k( 86) = ( 0.2083333 0.2083333 0.0000000), wk = 0.0033223 k( 87) = ( 0.2013889 0.2013889 -0.0000000), wk = 0.0033223 k( 88) = ( 0.1944444 0.1944444 0.0000000), wk = 0.0033223 k( 89) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0033223 k( 90) = ( 0.1805556 0.1805556 -0.0000000), wk = 0.0033223 k( 91) = ( 0.1736111 0.1736111 0.0000000), wk = 0.0033223 k( 92) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0033223 k( 93) = ( 0.1597222 0.1597222 0.0000000), wk = 0.0033223 k( 94) = ( 0.1527778 0.1527778 -0.0000000), wk = 0.0033223 k( 95) = ( 0.1458333 0.1458333 0.0000000), wk = 0.0033223 k( 96) = ( 0.1388889 0.1388889 -0.0000000), wk = 0.0033223 k( 97) = ( 0.1319444 0.1319444 0.0000000), wk = 0.0033223 k( 98) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0033223 k( 99) = ( 0.1180556 0.1180556 -0.0000000), wk = 0.0033223 k( 100) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0033223 k( 101) = ( 0.1041667 0.1041667 -0.0000000), wk = 0.0033223 k( 102) = ( 0.0972222 0.0972222 0.0000000), wk = 0.0033223 k( 103) = ( 0.0902778 0.0902778 -0.0000000), wk = 0.0033223 k( 104) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0033223 k( 105) = ( 0.0763889 0.0763889 -0.0000000), wk = 0.0033223 k( 106) = ( 0.0694444 0.0694444 -0.0000000), wk = 0.0033223 k( 107) = ( 0.0625000 0.0625000 -0.0000000), wk = 0.0033223 k( 108) = ( 0.0555556 0.0555556 0.0000000), wk = 0.0033223 k( 109) = ( 0.0486111 0.0486111 0.0000000), wk = 0.0033223 k( 110) = ( 0.0416667 0.0416667 -0.0000000), wk = 0.0033223 k( 111) = ( 0.0347222 0.0347222 -0.0000000), wk = 0.0033223 k( 112) = ( 0.0277778 0.0277778 0.0000000), wk = 0.0033223 k( 113) = ( 0.0208333 0.0208333 -0.0000000), wk = 0.0033223 k( 114) = ( 0.0138889 0.0138889 0.0000000), wk = 0.0033223 k( 115) = ( 0.0069444 0.0069444 -0.0000000), wk = 0.0033223 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 117) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 118) = ( 0.0000000 0.0000000 0.0227273), wk = 0.0033223 k( 119) = ( 0.0000000 0.0000000 0.0454546), wk = 0.0033223 k( 120) = ( 0.0000000 0.0000000 0.0681818), wk = 0.0033223 k( 121) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0033223 k( 122) = ( 0.0000000 0.0000000 0.1136364), wk = 0.0033223 k( 123) = ( 0.0000000 0.0000000 0.1363636), wk = 0.0033223 k( 124) = ( 0.0000000 0.0000000 0.1590909), wk = 0.0033223 k( 125) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0033223 k( 126) = ( 0.0000000 0.0000000 0.2045455), wk = 0.0033223 k( 127) = ( 0.0000000 0.0000000 0.2272727), wk = 0.0033223 k( 128) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0033223 k( 129) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0033223 k( 130) = ( 0.0000000 0.0000000 0.2954545), wk = 0.0033223 k( 131) = ( 0.0000000 0.0000000 0.3181818), wk = 0.0033223 k( 132) = ( 0.0000000 0.0000000 0.3409091), wk = 0.0033223 k( 133) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0033223 k( 134) = ( 0.0000000 0.0000000 0.3863636), wk = 0.0033223 k( 135) = ( 0.0000000 0.0000000 0.4090909), wk = 0.0033223 k( 136) = ( 0.0000000 0.0000000 0.4318182), wk = 0.0033223 k( 137) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0033223 k( 138) = ( 0.0000000 0.0000000 0.4772727), wk = 0.0033223 k( 139) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033223 k( 140) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033223 k( 141) = ( 0.0121951 0.0000000 0.5000000), wk = 0.0033223 k( 142) = ( 0.0243902 0.0000000 0.5000000), wk = 0.0033223 k( 143) = ( 0.0365854 0.0000000 0.5000000), wk = 0.0033223 k( 144) = ( 0.0487805 0.0000000 0.5000000), wk = 0.0033223 k( 145) = ( 0.0609756 -0.0000000 0.5000000), wk = 0.0033223 k( 146) = ( 0.0731707 0.0000000 0.5000000), wk = 0.0033223 k( 147) = ( 0.0853658 -0.0000000 0.5000000), wk = 0.0033223 k( 148) = ( 0.0975610 0.0000000 0.5000000), wk = 0.0033223 k( 149) = ( 0.1097561 0.0000000 0.5000000), wk = 0.0033223 k( 150) = ( 0.1219512 -0.0000000 0.5000000), wk = 0.0033223 k( 151) = ( 0.1341463 0.0000000 0.5000000), wk = 0.0033223 k( 152) = ( 0.1463415 0.0000000 0.5000000), wk = 0.0033223 k( 153) = ( 0.1585366 -0.0000000 0.5000000), wk = 0.0033223 k( 154) = ( 0.1707317 -0.0000000 0.5000000), wk = 0.0033223 k( 155) = ( 0.1829268 -0.0000000 0.5000000), wk = 0.0033223 k( 156) = ( 0.1951219 0.0000000 0.5000000), wk = 0.0033223 k( 157) = ( 0.2073171 -0.0000000 0.5000000), wk = 0.0033223 k( 158) = ( 0.2195122 0.0000000 0.5000000), wk = 0.0033223 k( 159) = ( 0.2317073 -0.0000000 0.5000000), wk = 0.0033223 k( 160) = ( 0.2439024 -0.0000000 0.5000000), wk = 0.0033223 k( 161) = ( 0.2560976 0.0000000 0.5000000), wk = 0.0033223 k( 162) = ( 0.2682927 0.0000000 0.5000000), wk = 0.0033223 k( 163) = ( 0.2804878 0.0000000 0.5000000), wk = 0.0033223 k( 164) = ( 0.2926829 -0.0000000 0.5000000), wk = 0.0033223 k( 165) = ( 0.3048781 0.0000000 0.5000000), wk = 0.0033223 k( 166) = ( 0.3170732 0.0000000 0.5000000), wk = 0.0033223 k( 167) = ( 0.3292683 -0.0000000 0.5000000), wk = 0.0033223 k( 168) = ( 0.3414634 -0.0000000 0.5000000), wk = 0.0033223 k( 169) = ( 0.3536585 -0.0000000 0.5000000), wk = 0.0033223 k( 170) = ( 0.3658537 -0.0000000 0.5000000), wk = 0.0033223 k( 171) = ( 0.3780488 0.0000000 0.5000000), wk = 0.0033223 k( 172) = ( 0.3902439 0.0000000 0.5000000), wk = 0.0033223 k( 173) = ( 0.4024390 0.0000000 0.5000000), wk = 0.0033223 k( 174) = ( 0.4146341 0.0000000 0.5000000), wk = 0.0033223 k( 175) = ( 0.4268293 -0.0000000 0.5000000), wk = 0.0033223 k( 176) = ( 0.4390244 0.0000000 0.5000000), wk = 0.0033223 k( 177) = ( 0.4512195 -0.0000000 0.5000000), wk = 0.0033223 k( 178) = ( 0.4634146 -0.0000000 0.5000000), wk = 0.0033223 k( 179) = ( 0.4756098 -0.0000000 0.5000000), wk = 0.0033223 k( 180) = ( 0.4878049 -0.0000000 0.5000000), wk = 0.0033223 k( 181) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033223 k( 182) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033223 k( 183) = ( 0.4930556 0.0138889 0.5000000), wk = 0.0033223 k( 184) = ( 0.4861111 0.0277778 0.5000000), wk = 0.0033223 k( 185) = ( 0.4791667 0.0416667 0.5000000), wk = 0.0033223 k( 186) = ( 0.4722222 0.0555556 0.5000000), wk = 0.0033223 k( 187) = ( 0.4652778 0.0694444 0.5000000), wk = 0.0033223 k( 188) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0033223 k( 189) = ( 0.4513889 0.0972222 0.5000000), wk = 0.0033223 k( 190) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0033223 k( 191) = ( 0.4375000 0.1250000 0.5000000), wk = 0.0033223 k( 192) = ( 0.4305556 0.1388889 0.5000000), wk = 0.0033223 k( 193) = ( 0.4236111 0.1527778 0.5000000), wk = 0.0033223 k( 194) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0033223 k( 195) = ( 0.4097222 0.1805556 0.5000000), wk = 0.0033223 k( 196) = ( 0.4027778 0.1944444 0.5000000), wk = 0.0033223 k( 197) = ( 0.3958333 0.2083333 0.5000000), wk = 0.0033223 k( 198) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0033223 k( 199) = ( 0.3819444 0.2361111 0.5000000), wk = 0.0033223 k( 200) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0033223 k( 201) = ( 0.3680556 0.2638889 0.5000000), wk = 0.0033223 k( 202) = ( 0.3611111 0.2777778 0.5000000), wk = 0.0033223 k( 203) = ( 0.3541667 0.2916667 0.5000000), wk = 0.0033223 k( 204) = ( 0.3472222 0.3055556 0.5000000), wk = 0.0033223 k( 205) = ( 0.3402778 0.3194444 0.5000000), wk = 0.0033223 k( 206) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033223 k( 207) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033223 k( 208) = ( 0.3263889 0.3263889 0.5000000), wk = 0.0033223 k( 209) = ( 0.3194444 0.3194444 0.5000000), wk = 0.0033223 k( 210) = ( 0.3125000 0.3125000 0.5000000), wk = 0.0033223 k( 211) = ( 0.3055556 0.3055556 0.5000000), wk = 0.0033223 k( 212) = ( 0.2986111 0.2986111 0.5000000), wk = 0.0033223 k( 213) = ( 0.2916667 0.2916667 0.5000000), wk = 0.0033223 k( 214) = ( 0.2847222 0.2847222 0.5000000), wk = 0.0033223 k( 215) = ( 0.2777778 0.2777778 0.5000000), wk = 0.0033223 k( 216) = ( 0.2708333 0.2708333 0.5000000), wk = 0.0033223 k( 217) = ( 0.2638889 0.2638889 0.5000000), wk = 0.0033223 k( 218) = ( 0.2569444 0.2569444 0.5000000), wk = 0.0033223 k( 219) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0033223 k( 220) = ( 0.2430556 0.2430556 0.5000000), wk = 0.0033223 k( 221) = ( 0.2361111 0.2361111 0.5000000), wk = 0.0033223 k( 222) = ( 0.2291667 0.2291667 0.5000000), wk = 0.0033223 k( 223) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0033223 k( 224) = ( 0.2152778 0.2152778 0.5000000), wk = 0.0033223 k( 225) = ( 0.2083333 0.2083333 0.5000000), wk = 0.0033223 k( 226) = ( 0.2013889 0.2013889 0.5000000), wk = 0.0033223 k( 227) = ( 0.1944444 0.1944444 0.5000000), wk = 0.0033223 k( 228) = ( 0.1875000 0.1875000 0.5000000), wk = 0.0033223 k( 229) = ( 0.1805556 0.1805556 0.5000000), wk = 0.0033223 k( 230) = ( 0.1736111 0.1736111 0.5000000), wk = 0.0033223 k( 231) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0033223 k( 232) = ( 0.1597222 0.1597222 0.5000000), wk = 0.0033223 k( 233) = ( 0.1527778 0.1527778 0.5000000), wk = 0.0033223 k( 234) = ( 0.1458333 0.1458333 0.5000000), wk = 0.0033223 k( 235) = ( 0.1388889 0.1388889 0.5000000), wk = 0.0033223 k( 236) = ( 0.1319444 0.1319444 0.5000000), wk = 0.0033223 k( 237) = ( 0.1250000 0.1250000 0.5000000), wk = 0.0033223 k( 238) = ( 0.1180556 0.1180556 0.5000000), wk = 0.0033223 k( 239) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0033223 k( 240) = ( 0.1041667 0.1041667 0.5000000), wk = 0.0033223 k( 241) = ( 0.0972222 0.0972222 0.5000000), wk = 0.0033223 k( 242) = ( 0.0902778 0.0902778 0.5000000), wk = 0.0033223 k( 243) = ( 0.0833333 0.0833333 0.5000000), wk = 0.0033223 k( 244) = ( 0.0763889 0.0763889 0.5000000), wk = 0.0033223 k( 245) = ( 0.0694444 0.0694444 0.5000000), wk = 0.0033223 k( 246) = ( 0.0625000 0.0625000 0.5000000), wk = 0.0033223 k( 247) = ( 0.0555556 0.0555556 0.5000000), wk = 0.0033223 k( 248) = ( 0.0486111 0.0486111 0.5000000), wk = 0.0033223 k( 249) = ( 0.0416667 0.0416667 0.5000000), wk = 0.0033223 k( 250) = ( 0.0347222 0.0347222 0.5000000), wk = 0.0033223 k( 251) = ( 0.0277778 0.0277778 0.5000000), wk = 0.0033223 k( 252) = ( 0.0208333 0.0208333 0.5000000), wk = 0.0033223 k( 253) = ( 0.0138889 0.0138889 0.5000000), wk = 0.0033223 k( 254) = ( 0.0069444 0.0069444 0.5000000), wk = 0.0033223 k( 255) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033223 k( 256) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033223 k( 257) = ( 0.5000000 0.0000000 0.4772727), wk = 0.0033223 k( 258) = ( 0.5000000 0.0000000 0.4545455), wk = 0.0033223 k( 259) = ( 0.5000000 0.0000000 0.4318182), wk = 0.0033223 k( 260) = ( 0.5000000 0.0000000 0.4090909), wk = 0.0033223 k( 261) = ( 0.5000000 0.0000000 0.3863636), wk = 0.0033223 k( 262) = ( 0.5000000 0.0000000 0.3636364), wk = 0.0033223 k( 263) = ( 0.5000000 0.0000000 0.3409091), wk = 0.0033223 k( 264) = ( 0.5000000 0.0000000 0.3181818), wk = 0.0033223 k( 265) = ( 0.5000000 0.0000000 0.2954546), wk = 0.0033223 k( 266) = ( 0.5000000 0.0000000 0.2727273), wk = 0.0033223 k( 267) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0033223 k( 268) = ( 0.5000000 0.0000000 0.2272727), wk = 0.0033223 k( 269) = ( 0.5000000 0.0000000 0.2045455), wk = 0.0033223 k( 270) = ( 0.5000000 0.0000000 0.1818182), wk = 0.0033223 k( 271) = ( 0.5000000 0.0000000 0.1590909), wk = 0.0033223 k( 272) = ( 0.5000000 0.0000000 0.1363636), wk = 0.0033223 k( 273) = ( 0.5000000 0.0000000 0.1136364), wk = 0.0033223 k( 274) = ( 0.5000000 0.0000000 0.0909091), wk = 0.0033223 k( 275) = ( 0.5000000 0.0000000 0.0681818), wk = 0.0033223 k( 276) = ( 0.5000000 0.0000000 0.0454546), wk = 0.0033223 k( 277) = ( 0.5000000 0.0000000 0.0227273), wk = 0.0033223 k( 278) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0033223 k( 279) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0033223 k( 280) = ( 0.3333333 0.3333333 0.0227273), wk = 0.0033223 k( 281) = ( 0.3333333 0.3333333 0.0454546), wk = 0.0033223 k( 282) = ( 0.3333333 0.3333333 0.0681818), wk = 0.0033223 k( 283) = ( 0.3333333 0.3333333 0.0909091), wk = 0.0033223 k( 284) = ( 0.3333333 0.3333333 0.1136364), wk = 0.0033223 k( 285) = ( 0.3333333 0.3333333 0.1363636), wk = 0.0033223 k( 286) = ( 0.3333333 0.3333333 0.1590909), wk = 0.0033223 k( 287) = ( 0.3333333 0.3333333 0.1818182), wk = 0.0033223 k( 288) = ( 0.3333333 0.3333333 0.2045455), wk = 0.0033223 k( 289) = ( 0.3333333 0.3333333 0.2272727), wk = 0.0033223 k( 290) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0033223 k( 291) = ( 0.3333333 0.3333333 0.2727273), wk = 0.0033223 k( 292) = ( 0.3333333 0.3333333 0.2954546), wk = 0.0033223 k( 293) = ( 0.3333333 0.3333333 0.3181818), wk = 0.0033223 k( 294) = ( 0.3333333 0.3333333 0.3409091), wk = 0.0033223 k( 295) = ( 0.3333333 0.3333333 0.3636364), wk = 0.0033223 k( 296) = ( 0.3333333 0.3333333 0.3863636), wk = 0.0033223 k( 297) = ( 0.3333333 0.3333333 0.4090909), wk = 0.0033223 k( 298) = ( 0.3333333 0.3333333 0.4318182), wk = 0.0033223 k( 299) = ( 0.3333333 0.3333333 0.4545455), wk = 0.0033223 k( 300) = ( 0.3333333 0.3333333 0.4772727), wk = 0.0033223 k( 301) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033223 Dense grid: 80207 G-vectors FFT dimensions: ( 48, 48, 80) Smooth grid: 39427 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 286, 40) NL pseudopotentials 0.16 Mb ( 143, 72) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2230) G-vector shells 0.01 Mb ( 1084) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.70 Mb ( 286, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.09 Mb ( 72, 2, 40) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./H4NF.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.5 secs Computing kpt #: 2 total cpu time spent up to now is 1.9 secs Computing kpt #: 3 total cpu time spent up to now is 2.2 secs Computing kpt #: 4 total cpu time spent up to now is 2.5 secs Computing kpt #: 5 total cpu time spent up to now is 2.9 secs Computing kpt #: 6 total cpu time spent up to now is 3.3 secs Computing kpt #: 7 total cpu time spent up to now is 3.7 secs Computing kpt #: 8 total cpu time spent up to now is 4.1 secs Computing kpt #: 9 total cpu time spent up to now is 4.4 secs Computing kpt #: 10 total cpu time spent up to now is 4.8 secs Computing kpt #: 11 total cpu time spent up to now is 5.1 secs Computing kpt #: 12 total cpu time spent up to now is 5.5 secs Computing kpt #: 13 total cpu time spent up to now is 5.9 secs Computing kpt #: 14 total cpu time spent up to now is 6.3 secs Computing kpt #: 15 total cpu time spent up to now is 6.7 secs Computing kpt #: 16 total cpu time spent up to now is 7.0 secs Computing kpt #: 17 total cpu time spent up to now is 7.4 secs Computing kpt #: 18 total cpu time spent up to now is 7.8 secs Computing kpt #: 19 total cpu time spent up to now is 8.2 secs Computing kpt #: 20 total cpu time spent up to now is 8.5 secs Computing kpt #: 21 total cpu time spent up to now is 8.9 secs Computing kpt #: 22 total cpu time spent up to now is 9.2 secs Computing kpt #: 23 total cpu time spent up to now is 9.6 secs Computing kpt #: 24 total cpu time spent up to now is 10.0 secs Computing kpt #: 25 total cpu time spent up to now is 10.3 secs Computing kpt #: 26 total cpu time spent up to now is 10.7 secs Computing kpt #: 27 total cpu time spent up to now is 11.0 secs Computing kpt #: 28 total cpu time spent up to now is 11.4 secs Computing kpt #: 29 total cpu time spent up to now is 11.8 secs Computing kpt #: 30 total cpu time spent up to now is 12.2 secs Computing kpt #: 31 total cpu time spent up to now is 12.6 secs Computing kpt #: 32 total cpu time spent up to now is 12.9 secs Computing kpt #: 33 total cpu time spent up to now is 13.3 secs Computing kpt #: 34 total cpu time spent up to now is 13.7 secs Computing kpt #: 35 total cpu time spent up to now is 14.1 secs Computing kpt #: 36 total cpu time spent up to now is 14.5 secs Computing kpt #: 37 total cpu time spent up to now is 14.9 secs Computing kpt #: 38 total cpu time spent up to now is 15.2 secs Computing kpt #: 39 total cpu time spent up to now is 15.6 secs Computing kpt #: 40 total cpu time spent up to now is 16.0 secs Computing kpt #: 41 total cpu time spent up to now is 16.3 secs Computing kpt #: 42 total cpu time spent up to now is 16.7 secs Computing kpt #: 43 total cpu time spent up to now is 17.1 secs Computing kpt #: 44 total cpu time spent up to now is 17.5 secs Computing kpt #: 45 total cpu time spent up to now is 17.9 secs Computing kpt #: 46 total cpu time spent up to now is 18.2 secs Computing kpt #: 47 total cpu time spent up to now is 18.6 secs Computing kpt #: 48 total cpu time spent up to now is 19.0 secs Computing kpt #: 49 total cpu time spent up to now is 19.3 secs Computing kpt #: 50 total cpu time spent up to now is 19.7 secs Computing kpt #: 51 total cpu time spent up to now is 20.1 secs Computing kpt #: 52 total cpu time spent up to now is 20.4 secs Computing kpt #: 53 total cpu time spent up to now is 20.8 secs Computing kpt #: 54 total cpu time spent up to now is 21.1 secs Computing kpt #: 55 total cpu time spent up to now is 21.5 secs Computing kpt #: 56 total cpu time spent up to now is 21.9 secs Computing kpt #: 57 total cpu time spent up to now is 22.3 secs Computing kpt #: 58 total cpu time spent up to now is 22.7 secs Computing kpt #: 59 total cpu time spent up to now is 23.1 secs Computing kpt #: 60 total cpu time spent up to now is 23.5 secs Computing kpt #: 61 total cpu time spent up to now is 23.8 secs Computing kpt #: 62 total cpu time spent up to now is 24.2 secs Computing kpt #: 63 total cpu time spent up to now is 24.5 secs Computing kpt #: 64 total cpu time spent up to now is 24.9 secs Computing kpt #: 65 total cpu time spent up to now is 25.3 secs Computing kpt #: 66 total cpu time spent up to now is 25.7 secs Computing kpt #: 67 total cpu time spent up to now is 26.1 secs Computing kpt #: 68 total cpu time spent up to now is 26.5 secs Computing kpt #: 69 total cpu time spent up to now is 26.9 secs Computing kpt #: 70 total cpu time spent up to now is 27.2 secs Computing kpt #: 71 total cpu time spent up to now is 27.6 secs Computing kpt #: 72 total cpu time spent up to now is 28.0 secs Computing kpt #: 73 total cpu time spent up to now is 28.3 secs Computing kpt #: 74 total cpu time spent up to now is 28.7 secs Computing kpt #: 75 total cpu time spent up to now is 29.1 secs Computing kpt #: 76 total cpu time spent up to now is 29.5 secs Computing kpt #: 77 total cpu time spent up to now is 29.9 secs Computing kpt #: 78 total cpu time spent up to now is 30.3 secs Computing kpt #: 79 total cpu time spent up to now is 30.7 secs Computing kpt #: 80 total cpu time spent up to now is 31.1 secs Computing kpt #: 81 total cpu time spent up to now is 31.4 secs Computing kpt #: 82 total cpu time spent up to now is 31.8 secs Computing kpt #: 83 total cpu time spent up to now is 32.2 secs Computing kpt #: 84 total cpu time spent up to now is 32.7 secs Computing kpt #: 85 total cpu time spent up to now is 33.1 secs Computing kpt #: 86 total cpu time spent up to now is 33.5 secs Computing kpt #: 87 total cpu time spent up to now is 33.9 secs Computing kpt #: 88 total cpu time spent up to now is 34.2 secs Computing kpt #: 89 total cpu time spent up to now is 34.6 secs Computing kpt #: 90 total cpu time spent up to now is 34.9 secs Computing kpt #: 91 total cpu time spent up to now is 35.3 secs Computing kpt #: 92 total cpu time spent up to now is 35.7 secs Computing kpt #: 93 total cpu time spent up to now is 36.1 secs Computing kpt #: 94 total cpu time spent up to now is 36.5 secs Computing kpt #: 95 total cpu time spent up to now is 36.9 secs Computing kpt #: 96 total cpu time spent up to now is 37.2 secs Computing kpt #: 97 total cpu time spent up to now is 37.5 secs Computing kpt #: 98 total cpu time spent up to now is 37.9 secs Computing kpt #: 99 total cpu time spent up to now is 38.3 secs Computing kpt #: 100 total cpu time spent up to now is 38.6 secs Computing kpt #: 101 total cpu time spent up to now is 39.0 secs Computing kpt #: 102 total cpu time spent up to now is 39.3 secs Computing kpt #: 103 total cpu time spent up to now is 39.7 secs Computing kpt #: 104 total cpu time spent up to now is 40.1 secs Computing kpt #: 105 total cpu time spent up to now is 40.5 secs Computing kpt #: 106 total cpu time spent up to now is 40.9 secs Computing kpt #: 107 total cpu time spent up to now is 41.3 secs Computing kpt #: 108 total cpu time spent up to now is 41.6 secs Computing kpt #: 109 total cpu time spent up to now is 41.9 secs Computing kpt #: 110 total cpu time spent up to now is 42.4 secs Computing kpt #: 111 total cpu time spent up to now is 42.8 secs Computing kpt #: 112 total cpu time spent up to now is 43.3 secs Computing kpt #: 113 total cpu time spent up to now is 43.8 secs Computing kpt #: 114 total cpu time spent up to now is 44.3 secs Computing kpt #: 115 total cpu time spent up to now is 44.7 secs Computing kpt #: 116 total cpu time spent up to now is 45.0 secs Computing kpt #: 117 total cpu time spent up to now is 45.4 secs Computing kpt #: 118 total cpu time spent up to now is 45.7 secs Computing kpt #: 119 total cpu time spent up to now is 46.1 secs Computing kpt #: 120 total cpu time spent up to now is 46.5 secs Computing kpt #: 121 total cpu time spent up to now is 46.8 secs Computing kpt #: 122 total cpu time spent up to now is 47.2 secs Computing kpt #: 123 total cpu time spent up to now is 47.5 secs Computing kpt #: 124 total cpu time spent up to now is 47.9 secs Computing kpt #: 125 total cpu time spent up to now is 48.2 secs Computing kpt #: 126 total cpu time spent up to now is 48.5 secs Computing kpt #: 127 total cpu time spent up to now is 48.9 secs Computing kpt #: 128 total cpu time spent up to now is 49.3 secs Computing kpt #: 129 total cpu time spent up to now is 49.6 secs Computing kpt #: 130 total cpu time spent up to now is 50.0 secs Computing kpt #: 131 total cpu time spent up to now is 50.3 secs Computing kpt #: 132 total cpu time spent up to now is 50.6 secs Computing kpt #: 133 total cpu time spent up to now is 50.9 secs Computing kpt #: 134 total cpu time spent up to now is 51.3 secs Computing kpt #: 135 total cpu time spent up to now is 51.6 secs Computing kpt #: 136 total cpu time spent up to now is 51.9 secs Computing kpt #: 137 total cpu time spent up to now is 52.3 secs Computing kpt #: 138 total cpu time spent up to now is 52.6 secs Computing kpt #: 139 total cpu time spent up to now is 52.9 secs Computing kpt #: 140 total cpu time spent up to now is 53.2 secs Computing kpt #: 141 total cpu time spent up to now is 53.6 secs Computing kpt #: 142 total cpu time spent up to now is 53.9 secs Computing kpt #: 143 total cpu time spent up to now is 54.2 secs Computing kpt #: 144 total cpu time spent up to now is 54.6 secs Computing kpt #: 145 total cpu time spent up to now is 54.9 secs Computing kpt #: 146 total cpu time spent up to now is 55.3 secs Computing kpt #: 147 total cpu time spent up to now is 55.6 secs Computing kpt #: 148 total cpu time spent up to now is 56.0 secs Computing kpt #: 149 total cpu time spent up to now is 56.3 secs Computing kpt #: 150 total cpu time spent up to now is 56.7 secs Computing kpt #: 151 total cpu time spent up to now is 57.1 secs Computing kpt #: 152 total cpu time spent up to now is 57.4 secs Computing kpt #: 153 total cpu time spent up to now is 57.8 secs Computing kpt #: 154 total cpu time spent up to now is 58.1 secs Computing kpt #: 155 total cpu time spent up to now is 58.5 secs Computing kpt #: 156 total cpu time spent up to now is 58.9 secs Computing kpt #: 157 total cpu time spent up to now is 59.3 secs Computing kpt #: 158 total cpu time spent up to now is 59.6 secs Computing kpt #: 159 total cpu time spent up to now is 60.0 secs Computing kpt #: 160 total cpu time spent up to now is 60.3 secs Computing kpt #: 161 total cpu time spent up to now is 60.7 secs Computing kpt #: 162 total cpu time spent up to now is 61.1 secs Computing kpt #: 163 total cpu time spent up to now is 61.5 secs Computing kpt #: 164 total cpu time spent up to now is 61.9 secs Computing kpt #: 165 total cpu time spent up to now is 62.3 secs Computing kpt #: 166 total cpu time spent up to now is 62.7 secs Computing kpt #: 167 total cpu time spent up to now is 63.1 secs Computing kpt #: 168 total cpu time spent up to now is 63.5 secs Computing kpt #: 169 total cpu time spent up to now is 63.8 secs Computing kpt #: 170 total cpu time spent up to now is 64.2 secs Computing kpt #: 171 total cpu time spent up to now is 64.5 secs Computing kpt #: 172 total cpu time spent up to now is 64.9 secs Computing kpt #: 173 total cpu time spent up to now is 65.3 secs Computing kpt #: 174 total cpu time spent up to now is 65.6 secs Computing kpt #: 175 total cpu time spent up to now is 66.0 secs Computing kpt #: 176 total cpu time spent up to now is 66.3 secs Computing kpt #: 177 total cpu time spent up to now is 66.7 secs Computing kpt #: 178 total cpu time spent up to now is 67.1 secs Computing kpt #: 179 total cpu time spent up to now is 67.4 secs Computing kpt #: 180 total cpu time spent up to now is 67.8 secs Computing kpt #: 181 total cpu time spent up to now is 68.1 secs Computing kpt #: 182 total cpu time spent up to now is 68.5 secs Computing kpt #: 183 total cpu time spent up to now is 68.8 secs Computing kpt #: 184 total cpu time spent up to now is 69.2 secs Computing kpt #: 185 total cpu time spent up to now is 69.6 secs Computing kpt #: 186 total cpu time spent up to now is 69.9 secs Computing kpt #: 187 total cpu time spent up to now is 70.3 secs Computing kpt #: 188 total cpu time spent up to now is 70.6 secs Computing kpt #: 189 total cpu time spent up to now is 71.0 secs Computing kpt #: 190 total cpu time spent up to now is 71.4 secs Computing kpt #: 191 total cpu time spent up to now is 71.7 secs Computing kpt #: 192 total cpu time spent up to now is 72.1 secs Computing kpt #: 193 total cpu time spent up to now is 72.5 secs Computing kpt #: 194 total cpu time spent up to now is 72.9 secs Computing kpt #: 195 total cpu time spent up to now is 73.2 secs Computing kpt #: 196 total cpu time spent up to now is 73.6 secs Computing kpt #: 197 total cpu time spent up to now is 74.0 secs Computing kpt #: 198 total cpu time spent up to now is 74.3 secs Computing kpt #: 199 total cpu time spent up to now is 74.7 secs Computing kpt #: 200 total cpu time spent up to now is 75.1 secs Computing kpt #: 201 total cpu time spent up to now is 75.4 secs Computing kpt #: 202 total cpu time spent up to now is 75.8 secs Computing kpt #: 203 total cpu time spent up to now is 76.2 secs Computing kpt #: 204 total cpu time spent up to now is 76.6 secs Computing kpt #: 205 total cpu time spent up to now is 76.9 secs Computing kpt #: 206 total cpu time spent up to now is 77.3 secs Computing kpt #: 207 total cpu time spent up to now is 77.7 secs Computing kpt #: 208 total cpu time spent up to now is 78.1 secs Computing kpt #: 209 total cpu time spent up to now is 78.4 secs Computing kpt #: 210 total cpu time spent up to now is 78.8 secs Computing kpt #: 211 total cpu time spent up to now is 79.1 secs Computing kpt #: 212 total cpu time spent up to now is 79.5 secs Computing kpt #: 213 total cpu time spent up to now is 79.9 secs Computing kpt #: 214 total cpu time spent up to now is 80.3 secs Computing kpt #: 215 total cpu time spent up to now is 80.7 secs Computing kpt #: 216 total cpu time spent up to now is 81.1 secs Computing kpt #: 217 total cpu time spent up to now is 81.5 secs Computing kpt #: 218 total cpu time spent up to now is 81.9 secs Computing kpt #: 219 total cpu time spent up to now is 82.2 secs Computing kpt #: 220 total cpu time spent up to now is 82.6 secs Computing kpt #: 221 total cpu time spent up to now is 82.9 secs Computing kpt #: 222 total cpu time spent up to now is 83.3 secs Computing kpt #: 223 total cpu time spent up to now is 83.7 secs Computing kpt #: 224 total cpu time spent up to now is 84.1 secs Computing kpt #: 225 total cpu time spent up to now is 84.4 secs Computing kpt #: 226 total cpu time spent up to now is 84.8 secs Computing kpt #: 227 total cpu time spent up to now is 85.2 secs Computing kpt #: 228 total cpu time spent up to now is 85.6 secs Computing kpt #: 229 total cpu time spent up to now is 86.0 secs Computing kpt #: 230 total cpu time spent up to now is 86.4 secs Computing kpt #: 231 total cpu time spent up to now is 86.8 secs Computing kpt #: 232 total cpu time spent up to now is 87.2 secs Computing kpt #: 233 total cpu time spent up to now is 87.6 secs Computing kpt #: 234 total cpu time spent up to now is 88.0 secs Computing kpt #: 235 total cpu time spent up to now is 88.3 secs Computing kpt #: 236 total cpu time spent up to now is 88.7 secs Computing kpt #: 237 total cpu time spent up to now is 89.1 secs Computing kpt #: 238 total cpu time spent up to now is 89.5 secs Computing kpt #: 239 total cpu time spent up to now is 89.9 secs Computing kpt #: 240 total cpu time spent up to now is 90.3 secs Computing kpt #: 241 total cpu time spent up to now is 90.7 secs Computing kpt #: 242 total cpu time spent up to now is 91.1 secs Computing kpt #: 243 total cpu time spent up to now is 91.4 secs Computing kpt #: 244 total cpu time spent up to now is 91.7 secs Computing kpt #: 245 total cpu time spent up to now is 92.1 secs Computing kpt #: 246 total cpu time spent up to now is 92.4 secs Computing kpt #: 247 total cpu time spent up to now is 92.8 secs Computing kpt #: 248 total cpu time spent up to now is 93.1 secs Computing kpt #: 249 total cpu time spent up to now is 93.4 secs Computing kpt #: 250 total cpu time spent up to now is 93.8 secs Computing kpt #: 251 total cpu time spent up to now is 94.1 secs Computing kpt #: 252 total cpu time spent up to now is 94.5 secs Computing kpt #: 253 total cpu time spent up to now is 94.9 secs Computing kpt #: 254 total cpu time spent up to now is 95.2 secs Computing kpt #: 255 total cpu time spent up to now is 95.5 secs Computing kpt #: 256 total cpu time spent up to now is 95.9 secs Computing kpt #: 257 total cpu time spent up to now is 96.3 secs Computing kpt #: 258 total cpu time spent up to now is 96.6 secs Computing kpt #: 259 total cpu time spent up to now is 97.0 secs Computing kpt #: 260 total cpu time spent up to now is 97.3 secs Computing kpt #: 261 total cpu time spent up to now is 97.7 secs Computing kpt #: 262 total cpu time spent up to now is 98.1 secs Computing kpt #: 263 total cpu time spent up to now is 98.4 secs Computing kpt #: 264 total cpu time spent up to now is 98.7 secs Computing kpt #: 265 total cpu time spent up to now is 99.1 secs Computing kpt #: 266 total cpu time spent up to now is 99.5 secs Computing kpt #: 267 total cpu time spent up to now is 99.9 secs Computing kpt #: 268 total cpu time spent up to now is 100.3 secs Computing kpt #: 269 total cpu time spent up to now is 100.7 secs Computing kpt #: 270 total cpu time spent up to now is 101.1 secs Computing kpt #: 271 total cpu time spent up to now is 101.4 secs Computing kpt #: 272 total cpu time spent up to now is 101.8 secs Computing kpt #: 273 total cpu time spent up to now is 102.1 secs Computing kpt #: 274 total cpu time spent up to now is 102.5 secs Computing kpt #: 275 total cpu time spent up to now is 102.9 secs Computing kpt #: 276 total cpu time spent up to now is 103.3 secs Computing kpt #: 277 total cpu time spent up to now is 103.7 secs Computing kpt #: 278 total cpu time spent up to now is 104.0 secs Computing kpt #: 279 total cpu time spent up to now is 104.4 secs Computing kpt #: 280 total cpu time spent up to now is 104.8 secs Computing kpt #: 281 total cpu time spent up to now is 105.1 secs Computing kpt #: 282 total cpu time spent up to now is 105.5 secs Computing kpt #: 283 total cpu time spent up to now is 105.9 secs Computing kpt #: 284 total cpu time spent up to now is 106.3 secs Computing kpt #: 285 total cpu time spent up to now is 106.6 secs Computing kpt #: 286 total cpu time spent up to now is 107.0 secs Computing kpt #: 287 total cpu time spent up to now is 107.4 secs Computing kpt #: 288 total cpu time spent up to now is 107.8 secs Computing kpt #: 289 total cpu time spent up to now is 108.1 secs Computing kpt #: 290 total cpu time spent up to now is 108.5 secs Computing kpt #: 291 total cpu time spent up to now is 108.9 secs Computing kpt #: 292 total cpu time spent up to now is 109.3 secs Computing kpt #: 293 total cpu time spent up to now is 109.7 secs Computing kpt #: 294 total cpu time spent up to now is 110.0 secs Computing kpt #: 295 total cpu time spent up to now is 110.4 secs Computing kpt #: 296 total cpu time spent up to now is 110.7 secs Computing kpt #: 297 total cpu time spent up to now is 111.1 secs Computing kpt #: 298 total cpu time spent up to now is 111.5 secs Computing kpt #: 299 total cpu time spent up to now is 111.9 secs Computing kpt #: 300 total cpu time spent up to now is 112.3 secs Computing kpt #: 301 total cpu time spent up to now is 112.7 secs ethr = 3.13E-08, avg # of iterations = 16.2 total cpu time spent up to now is 112.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4927 PWs) bands (ev): -22.3250 -22.3250 -22.1235 -22.1235 -20.5916 -20.5916 -20.3456 -20.3456 -9.9546 -9.9546 -9.9456 -9.9456 -9.8877 -9.8877 -9.8788 -9.8788 -8.6042 -8.6042 -8.4401 -8.4401 -3.5973 -3.5973 -3.4653 -3.4653 -3.4298 -3.4298 -3.3968 -3.3968 -3.3245 -3.3245 -3.2914 -3.2914 2.6830 2.6830 5.6373 5.6373 6.1822 6.1822 8.5943 8.5943 k = 0.0122 0.0070-0.0000 ( 4929 PWs) bands (ev): -22.3248 -22.3248 -22.1234 -22.1234 -20.5917 -20.5917 -20.3459 -20.3459 -9.9546 -9.9546 -9.9457 -9.9457 -9.8877 -9.8877 -9.8788 -9.8788 -8.6041 -8.6040 -8.4402 -8.4401 -3.5976 -3.5967 -3.4682 -3.4634 -3.4303 -3.4294 -3.3969 -3.3969 -3.3267 -3.3220 -3.2912 -3.2912 2.6851 2.6851 5.6375 5.6375 6.1840 6.1840 8.5887 8.5894 k = 0.0244 0.0141-0.0000 ( 4929 PWs) bands (ev): -22.3241 -22.3241 -22.1229 -22.1229 -20.5923 -20.5923 -20.3468 -20.3468 -9.9548 -9.9547 -9.9459 -9.9459 -9.8878 -9.8878 -9.8789 -9.8789 -8.6038 -8.6035 -8.4404 -8.4403 -3.5977 -3.5958 -3.4721 -3.4626 -3.4309 -3.4291 -3.3971 -3.3970 -3.3283 -3.3191 -3.2904 -3.2903 2.6913 2.6913 5.6380 5.6380 6.1893 6.1895 8.5727 8.5741 k = 0.0366 0.0211-0.0000 ( 4931 PWs) bands (ev): -22.3230 -22.3230 -22.1222 -22.1222 -20.5932 -20.5932 -20.3483 -20.3483 -9.9552 -9.9550 -9.9462 -9.9462 -9.8880 -9.8879 -9.8790 -9.8790 -8.6032 -8.6028 -8.4408 -8.4405 -3.5975 -3.5947 -3.4768 -3.4630 -3.4317 -3.4289 -3.3973 -3.3972 -3.3292 -3.3160 -3.2892 -3.2888 2.7016 2.7017 5.6388 5.6389 6.1983 6.1985 8.5467 8.5486 k = 0.0488 0.0282-0.0000 ( 4935 PWs) bands (ev): -22.3214 -22.3214 -22.1212 -22.1212 -20.5944 -20.5944 -20.3503 -20.3503 -9.9556 -9.9554 -9.9466 -9.9466 -9.8882 -9.8881 -9.8792 -9.8792 -8.6024 -8.6018 -8.4413 -8.4409 -3.5971 -3.5932 -3.4822 -3.4646 -3.4328 -3.4288 -3.3976 -3.3974 -3.3294 -3.3129 -3.2876 -3.2868 2.7160 2.7161 5.6399 5.6400 6.2107 6.2110 8.5110 8.5134 k = 0.0610 0.0352-0.0000 ( 4943 PWs) bands (ev): -22.3194 -22.3194 -22.1200 -22.1200 -20.5961 -20.5960 -20.3530 -20.3529 -9.9562 -9.9560 -9.9471 -9.9470 -9.8886 -9.8884 -9.8794 -9.8793 -8.6013 -8.6006 -8.4419 -8.4415 -3.5964 -3.5915 -3.4882 -3.4672 -3.4343 -3.4290 -3.3978 -3.3973 -3.3289 -3.3099 -3.2856 -3.2841 2.7345 2.7346 5.6415 5.6416 6.2268 6.2271 8.4662 8.4690 k = 0.0732 0.0422-0.0000 ( 4935 PWs) bands (ev): -22.3170 -22.3170 -22.1185 -22.1185 -20.5980 -20.5980 -20.3561 -20.3561 -9.9570 -9.9568 -9.9475 -9.9475 -9.8890 -9.8888 -9.8795 -9.8795 -8.6000 -8.5991 -8.4426 -8.4421 -3.5956 -3.5895 -3.4947 -3.4709 -3.4361 -3.4293 -3.3978 -3.3971 -3.3278 -3.3070 -3.2833 -3.2809 2.7569 2.7571 5.6433 5.6435 6.2462 6.2466 8.4131 8.4161 k = 0.0854 0.0493-0.0000 ( 4939 PWs) bands (ev): -22.3141 -22.3141 -22.1167 -22.1167 -20.6002 -20.6002 -20.3599 -20.3599 -9.9580 -9.9577 -9.9481 -9.9479 -9.8897 -9.8894 -9.8797 -9.8796 -8.5985 -8.5974 -8.4435 -8.4429 -3.5947 -3.5873 -3.5016 -3.4755 -3.4384 -3.4300 -3.3976 -3.3965 -3.3261 -3.3041 -3.2807 -3.2772 2.7832 2.7834 5.6456 5.6458 6.2691 6.2696 8.3526 8.3557 k = 0.0976 0.0563-0.0000 ( 4935 PWs) bands (ev): -22.3109 -22.3109 -22.1147 -22.1147 -20.6028 -20.6028 -20.3642 -20.3642 -9.9591 -9.9589 -9.9485 -9.9484 -9.8904 -9.8902 -9.8797 -9.8796 -8.5967 -8.5955 -8.4444 -8.4438 -3.5937 -3.5848 -3.5088 -3.4808 -3.4412 -3.4310 -3.3969 -3.3955 -3.3240 -3.3012 -3.2779 -3.2733 2.8133 2.8136 5.6482 5.6485 6.2954 6.2959 8.2853 8.2885 k = 0.1098 0.0634-0.0000 ( 4937 PWs) bands (ev): -22.3072 -22.3072 -22.1124 -22.1124 -20.6056 -20.6056 -20.3689 -20.3689 -9.9605 -9.9602 -9.9490 -9.9488 -9.8914 -9.8912 -9.8798 -9.8796 -8.5948 -8.5935 -8.4455 -8.4448 -3.5927 -3.5822 -3.5162 -3.4867 -3.4443 -3.4324 -3.3959 -3.3941 -3.3215 -3.2984 -3.2749 -3.2692 2.8472 2.8475 5.6513 5.6516 6.3248 6.3254 8.2124 8.2155 k = 0.1220 0.0704-0.0000 ( 4947 PWs) bands (ev): -22.3031 -22.3031 -22.1100 -22.1100 -20.6087 -20.6087 -20.3742 -20.3742 -9.9620 -9.9618 -9.9494 -9.9491 -9.8925 -9.8923 -9.8798 -9.8795 -8.5927 -8.5912 -8.4467 -8.4459 -3.5917 -3.5794 -3.5238 -3.4930 -3.4478 -3.4339 -3.3944 -3.3924 -3.3187 -3.2954 -3.2717 -3.2651 2.8847 2.8850 5.6548 5.6551 6.3575 6.3581 8.1346 8.1376 k = 0.1341 0.0774-0.0000 ( 4947 PWs) bands (ev): -22.2987 -22.2987 -22.1074 -22.1073 -20.6120 -20.6120 -20.3800 -20.3800 -9.9638 -9.9636 -9.9498 -9.9494 -9.8938 -9.8936 -9.8797 -9.8794 -8.5904 -8.5888 -8.4480 -8.4471 -3.5909 -3.5765 -3.5316 -3.4997 -3.4516 -3.4357 -3.3925 -3.3903 -3.3156 -3.2924 -3.2684 -3.2609 2.9256 2.9260 5.6587 5.6592 6.3931 6.3938 8.0527 8.0557 k = 0.1463 0.0845-0.0000 ( 4943 PWs) bands (ev): -22.2939 -22.2939 -22.1045 -22.1045 -20.6156 -20.6156 -20.3863 -20.3862 -9.9657 -9.9655 -9.9501 -9.9497 -9.8952 -9.8950 -9.8795 -9.8792 -8.5879 -8.5862 -8.4494 -8.4484 -3.5902 -3.5736 -3.5393 -3.5064 -3.4555 -3.4375 -3.3903 -3.3879 -3.3124 -3.2893 -3.2650 -3.2568 2.9699 2.9704 5.6632 5.6637 6.4316 6.4324 7.9677 7.9705 k = 0.1585 0.0915-0.0000 ( 4941 PWs) bands (ev): -22.2887 -22.2887 -22.1016 -22.1016 -20.6194 -20.6194 -20.3929 -20.3929 -9.9678 -9.9676 -9.9503 -9.9498 -9.8967 -9.8965 -9.8793 -9.8789 -8.5854 -8.5835 -8.4508 -8.4498 -3.5899 -3.5708 -3.5470 -3.5133 -3.4593 -3.4392 -3.3877 -3.3852 -3.3090 -3.2861 -3.2616 -3.2529 3.0175 3.0179 5.6682 5.6688 6.4728 6.4736 7.8801 7.8829 k = 0.1707 0.0986-0.0000 ( 4939 PWs) bands (ev): -22.2832 -22.2832 -22.0985 -22.0985 -20.6233 -20.6233 -20.4000 -20.4000 -9.9700 -9.9699 -9.9505 -9.9500 -9.8984 -9.8982 -9.8791 -9.8787 -8.5827 -8.5807 -8.4524 -8.4512 -3.5900 -3.5687 -3.5541 -3.5200 -3.4631 -3.4407 -3.3849 -3.3823 -3.3055 -3.2827 -3.2582 -3.2491 3.0681 3.0686 5.6738 5.6744 6.5165 6.5175 7.7907 7.7933 k = 0.1829 0.1056-0.0000 ( 4930 PWs) bands (ev): -22.2774 -22.2774 -22.0953 -22.0953 -20.6274 -20.6273 -20.4075 -20.4074 -9.9724 -9.9723 -9.9506 -9.9500 -9.9001 -9.8999 -9.8789 -9.8784 -8.5799 -8.5778 -8.4540 -8.4528 -3.5906 -3.5690 -3.5589 -3.5264 -3.4666 -3.4420 -3.3819 -3.3791 -3.3019 -3.2793 -3.2549 -3.2455 3.1218 3.1223 5.6799 5.6806 6.5626 6.5637 7.6999 7.7024 k = 0.1951 0.1127-0.0000 ( 4934 PWs) bands (ev): -22.2714 -22.2714 -22.0920 -22.0920 -20.6315 -20.6315 -20.4153 -20.4153 -9.9749 -9.9747 -9.9507 -9.9501 -9.9019 -9.9018 -9.8787 -9.8782 -8.5771 -8.5749 -8.4557 -8.4544 -3.5920 -3.5740 -3.5592 -3.5325 -3.4696 -3.4429 -3.3787 -3.3758 -3.2982 -3.2758 -3.2515 -3.2421 3.1782 3.1787 5.6866 5.6874 6.6109 6.6120 7.6083 7.6107 k = 0.2073 0.1197-0.0000 ( 4930 PWs) bands (ev): -22.2650 -22.2650 -22.0886 -22.0886 -20.6358 -20.6357 -20.4234 -20.4234 -9.9774 -9.9773 -9.9507 -9.9500 -9.9038 -9.9037 -9.8784 -9.8779 -8.5741 -8.5719 -8.4575 -8.4561 -3.5941 -3.5810 -3.5578 -3.5380 -3.4721 -3.4433 -3.3753 -3.3724 -3.2946 -3.2722 -3.2483 -3.2389 3.2373 3.2379 5.6940 5.6948 6.6611 6.6623 7.5163 7.5186 k = 0.2195 0.1267-0.0000 ( 4930 PWs) bands (ev): -22.2585 -22.2585 -22.0852 -22.0852 -20.6400 -20.6400 -20.4318 -20.4318 -9.9800 -9.9799 -9.9506 -9.9499 -9.9058 -9.9056 -9.8782 -9.8777 -8.5712 -8.5688 -8.4593 -8.4579 -3.5971 -3.5885 -3.5563 -3.5430 -3.4739 -3.4433 -3.3718 -3.3688 -3.2909 -3.2685 -3.2451 -3.2359 3.2989 3.2995 5.7019 5.7028 6.7129 6.7143 7.4243 7.4265 k = 0.2317 0.1338-0.0000 ( 4928 PWs) bands (ev): -22.2517 -22.2517 -22.0819 -22.0818 -20.6443 -20.6443 -20.4405 -20.4405 -9.9826 -9.9825 -9.9506 -9.9498 -9.9077 -9.9076 -9.8780 -9.8774 -8.5682 -8.5658 -8.4612 -8.4597 -3.6008 -3.5959 -3.5553 -3.5474 -3.4748 -3.4428 -3.3682 -3.3652 -3.2873 -3.2648 -3.2420 -3.2333 3.3629 3.3636 5.7104 5.7114 6.7662 6.7676 7.3326 7.3347 k = 0.2439 0.1408-0.0000 ( 4920 PWs) bands (ev): -22.2447 -22.2447 -22.0785 -22.0785 -20.6486 -20.6485 -20.4493 -20.4493 -9.9853 -9.9852 -9.9504 -9.9496 -9.9097 -9.9096 -9.8779 -9.8772 -8.5653 -8.5627 -8.4631 -8.4615 -3.6054 -3.6033 -3.5548 -3.5511 -3.4748 -3.4418 -3.3646 -3.3615 -3.2837 -3.2611 -3.2390 -3.2308 3.4291 3.4298 5.7194 5.7204 6.8206 6.8221 7.2416 7.2436 k = 0.2561 0.1479-0.0000 ( 4914 PWs) bands (ev): -22.2376 -22.2376 -22.0752 -22.0752 -20.6528 -20.6527 -20.4584 -20.4584 -9.9880 -9.9879 -9.9502 -9.9494 -9.9118 -9.9116 -9.8777 -9.8771 -8.5623 -8.5597 -8.4651 -8.4634 -3.6105 -3.6105 -3.5550 -3.5544 -3.4739 -3.4403 -3.3609 -3.3578 -3.2802 -3.2574 -3.2361 -3.2286 3.4974 3.4981 5.7287 5.7298 6.8757 6.8774 7.1514 7.1534 k = 0.2683 0.1549-0.0000 ( 4918 PWs) bands (ev): -22.2303 -22.2303 -22.0720 -22.0720 -20.6569 -20.6568 -20.4675 -20.4675 -9.9907 -9.9906 -9.9499 -9.9491 -9.9138 -9.9137 -9.8776 -9.8769 -8.5594 -8.5567 -8.4670 -8.4653 -3.6176 -3.6160 -3.5573 -3.5556 -3.4722 -3.4384 -3.3573 -3.3541 -3.2768 -3.2537 -3.2333 -3.2267 3.5676 3.5683 5.7383 5.7395 6.9313 6.9332 7.0624 7.0643 k = 0.2805 0.1619-0.0000 ( 4928 PWs) bands (ev): -22.2230 -22.2230 -22.0689 -22.0688 -20.6608 -20.6608 -20.4768 -20.4768 -9.9933 -9.9933 -9.9496 -9.9488 -9.9158 -9.9157 -9.8775 -9.8769 -8.5565 -8.5538 -8.4690 -8.4672 -3.6244 -3.6219 -3.5599 -3.5568 -3.4697 -3.4361 -3.3537 -3.3504 -3.2734 -3.2501 -3.2306 -3.2250 3.6396 3.6403 5.7480 5.7492 6.9746 6.9768 6.9869 6.9892 k = 0.2927 0.1690-0.0000 ( 4932 PWs) bands (ev): -22.2156 -22.2156 -22.0659 -22.0659 -20.6646 -20.6646 -20.4861 -20.4861 -9.9959 -9.9959 -9.9493 -9.9485 -9.9178 -9.9177 -9.8775 -9.8768 -8.5536 -8.5508 -8.4710 -8.4691 -3.6310 -3.6278 -3.5622 -3.5583 -3.4665 -3.4335 -3.3501 -3.3468 -3.2702 -3.2466 -3.2281 -3.2235 3.7132 3.7140 5.7574 5.7587 6.8892 6.8911 7.0419 7.0441 k = 0.3049 0.1760-0.0000 ( 4936 PWs) bands (ev): -22.2082 -22.2082 -22.0631 -22.0631 -20.6682 -20.6682 -20.4954 -20.4954 -9.9985 -9.9984 -9.9489 -9.9481 -9.9197 -9.9196 -9.8775 -9.8768 -8.5508 -8.5480 -8.4730 -8.4711 -3.6373 -3.6337 -3.5644 -3.5601 -3.4628 -3.4307 -3.3465 -3.3433 -3.2671 -3.2431 -3.2256 -3.2222 3.7883 3.7891 5.7662 5.7675 6.8059 6.8077 7.0956 7.0979 k = 0.3171 0.1831-0.0000 ( 4926 PWs) bands (ev): -22.2009 -22.2008 -22.0604 -22.0604 -20.6716 -20.6715 -20.5046 -20.5046 -10.0010 -10.0009 -9.9485 -9.9476 -9.9216 -9.9214 -9.8775 -9.8768 -8.5481 -8.5452 -8.4750 -8.4730 -3.6433 -3.6396 -3.5664 -3.5620 -3.4588 -3.4277 -3.3431 -3.3398 -3.2642 -3.2398 -3.2233 -3.2212 3.8647 3.8656 5.7738 5.7751 6.7253 6.7272 7.1466 7.1491 k = 0.3293 0.1901-0.0000 ( 4918 PWs) bands (ev): -22.1935 -22.1935 -22.0580 -22.0580 -20.6747 -20.6746 -20.5137 -20.5137 -10.0034 -10.0033 -9.9480 -9.9472 -9.9233 -9.9232 -9.8776 -9.8769 -8.5454 -8.5426 -8.4770 -8.4749 -3.6491 -3.6453 -3.5682 -3.5639 -3.4545 -3.4246 -3.3397 -3.3365 -3.2613 -3.2367 -3.2210 -3.2203 3.9424 3.9433 5.7793 5.7807 6.6484 6.6502 7.1930 7.1956 k = 0.3415 0.1971-0.0000 ( 4916 PWs) bands (ev): -22.1863 -22.1863 -22.0558 -22.0558 -20.6775 -20.6775 -20.5227 -20.5227 -10.0056 -10.0056 -9.9476 -9.9468 -9.9250 -9.9249 -9.8777 -9.8770 -8.5428 -8.5400 -8.4789 -8.4768 -3.6545 -3.6507 -3.5699 -3.5658 -3.4500 -3.4215 -3.3365 -3.3333 -3.2587 -3.2338 -3.2195 -3.2189 4.0211 4.0220 5.7819 5.7832 6.5761 6.5778 7.2302 7.2328 k = 0.3537 0.2042-0.0000 ( 4918 PWs) bands (ev): -22.1793 -22.1793 -22.0539 -22.0539 -20.6800 -20.6800 -20.5314 -20.5314 -10.0078 -10.0078 -9.9471 -9.9463 -9.9266 -9.9265 -9.8779 -9.8772 -8.5403 -8.5375 -8.4808 -8.4787 -3.6595 -3.6559 -3.5715 -3.5677 -3.4454 -3.4185 -3.3335 -3.3303 -3.2561 -3.2313 -3.2188 -3.2169 4.1007 4.1016 5.7799 5.7813 6.5096 6.5113 7.2497 7.2520 k = 0.3659 0.2112-0.0000 ( 4930 PWs) bands (ev): -22.1725 -22.1725 -22.0522 -22.0522 -20.6822 -20.6822 -20.5399 -20.5399 -10.0099 -10.0099 -9.9467 -9.9459 -9.9282 -9.9281 -9.8780 -9.8774 -8.5379 -8.5351 -8.4827 -8.4806 -3.6642 -3.6608 -3.5729 -3.5695 -3.4409 -3.4156 -3.3306 -3.3275 -3.2537 -3.2292 -3.2180 -3.2150 4.1811 4.1820 5.7719 5.7732 6.4507 6.4523 7.2418 7.2435 k = 0.3780 0.2183-0.0000 ( 4932 PWs) bands (ev): -22.1659 -22.1659 -22.0508 -22.0508 -20.6841 -20.6841 -20.5480 -20.5480 -10.0118 -10.0118 -9.9462 -9.9455 -9.9295 -9.9294 -9.8782 -9.8776 -8.5356 -8.5329 -8.4845 -8.4824 -3.6685 -3.6654 -3.5742 -3.5711 -3.4364 -3.4128 -3.3278 -3.3249 -3.2515 -3.2276 -3.2170 -3.2133 4.2621 4.2630 5.7560 5.7571 6.4010 6.4025 7.2090 7.2100 k = 0.3902 0.2253-0.0000 ( 4928 PWs) bands (ev): -22.1597 -22.1596 -22.0496 -22.0496 -20.6857 -20.6857 -20.5557 -20.5557 -10.0136 -10.0135 -9.9458 -9.9451 -9.9308 -9.9307 -9.8784 -9.8779 -8.5334 -8.5307 -8.4862 -8.4841 -3.6724 -3.6696 -3.5753 -3.5726 -3.4320 -3.4103 -3.3253 -3.3225 -3.2493 -3.2267 -3.2158 -3.2117 4.3434 4.3444 5.7306 5.7315 6.3620 6.3632 7.1631 7.1637 k = 0.4024 0.2323-0.0000 ( 4936 PWs) bands (ev): -22.1538 -22.1538 -22.0487 -22.0487 -20.6870 -20.6870 -20.5629 -20.5629 -10.0152 -10.0152 -9.9454 -9.9448 -9.9319 -9.9318 -9.8786 -9.8781 -8.5313 -8.5288 -8.4879 -8.4858 -3.6760 -3.6734 -3.5763 -3.5740 -3.4278 -3.4081 -3.3229 -3.3203 -3.2473 -3.2264 -3.2144 -3.2102 4.4250 4.4259 5.6951 5.6957 6.3340 6.3351 7.1130 7.1133 k = 0.4146 0.2394-0.0000 ( 4920 PWs) bands (ev): -22.1483 -22.1483 -22.0480 -22.0480 -20.6879 -20.6879 -20.5696 -20.5696 -10.0166 -10.0166 -9.9451 -9.9445 -9.9328 -9.9327 -9.8788 -9.8783 -8.5294 -8.5269 -8.4894 -8.4874 -3.6791 -3.6768 -3.5771 -3.5751 -3.4237 -3.4062 -3.3207 -3.3184 -3.2454 -3.2265 -3.2129 -3.2090 4.5064 4.5073 5.6499 5.6503 6.3167 6.3175 7.0632 7.0634 k = 0.4268 0.2464-0.0000 ( 4920 PWs) bands (ev): -22.1434 -22.1434 -22.0476 -22.0476 -20.6886 -20.6886 -20.5756 -20.5756 -10.0179 -10.0179 -9.9448 -9.9443 -9.9335 -9.9335 -9.8790 -9.8786 -8.5275 -8.5253 -8.4908 -8.4890 -3.6818 -3.6798 -3.5779 -3.5762 -3.4200 -3.4047 -3.3188 -3.3167 -3.2435 -3.2270 -3.2114 -3.2079 4.5873 4.5882 5.5964 5.5966 6.3082 6.3088 7.0159 7.0160 k = 0.4390 0.2535-0.0000 ( 4916 PWs) bands (ev): -22.1391 -22.1391 -22.0473 -22.0473 -20.6891 -20.6891 -20.5809 -20.5809 -10.0189 -10.0189 -9.9446 -9.9442 -9.9342 -9.9341 -9.8791 -9.8788 -8.5259 -8.5238 -8.4921 -8.4904 -3.6841 -3.6824 -3.5784 -3.5771 -3.4165 -3.4036 -3.3171 -3.3153 -3.2418 -3.2277 -3.2100 -3.2070 4.6671 4.6680 5.5369 5.5369 6.3065 6.3069 6.9728 6.9729 k = 0.4512 0.2605-0.0000 ( 4924 PWs) bands (ev): -22.1354 -22.1354 -22.0471 -22.0471 -20.6894 -20.6894 -20.5854 -20.5854 -10.0198 -10.0198 -9.9444 -9.9441 -9.9346 -9.9346 -9.8793 -9.8790 -8.5244 -8.5226 -8.4932 -8.4917 -3.6859 -3.6846 -3.5789 -3.5778 -3.4134 -3.4029 -3.3157 -3.3142 -3.2400 -3.2287 -3.2087 -3.2063 4.7448 4.7457 5.4736 5.4738 6.3092 6.3094 6.9351 6.9351 k = 0.4634 0.2676-0.0000 ( 4924 PWs) bands (ev): -22.1324 -22.1324 -22.0471 -22.0471 -20.6896 -20.6896 -20.5890 -20.5890 -10.0205 -10.0205 -9.9443 -9.9441 -9.9350 -9.9350 -9.8794 -9.8791 -8.5231 -8.5217 -8.4940 -8.4928 -3.6873 -3.6863 -3.5792 -3.5784 -3.4106 -3.4026 -3.3145 -3.3134 -3.2384 -3.2298 -3.2076 -3.2058 4.8187 4.8194 5.4098 5.4101 6.3140 6.3142 6.9040 6.9040 k = 0.4756 0.2746-0.0000 ( 4920 PWs) bands (ev): -22.1303 -22.1303 -22.0471 -22.0470 -20.6896 -20.6896 -20.5916 -20.5916 -10.0211 -10.0211 -9.9442 -9.9441 -9.9352 -9.9352 -9.8794 -9.8793 -8.5220 -8.5211 -8.4946 -8.4937 -3.6883 -3.6876 -3.5794 -3.5789 -3.4082 -3.4028 -3.3136 -3.3129 -3.2368 -3.2310 -3.2068 -3.2056 4.8848 4.8855 5.3503 5.3506 6.3192 6.3193 6.8806 6.8806 k = 0.4878 0.2816-0.0000 ( 4918 PWs) bands (ev): -22.1289 -22.1289 -22.0471 -22.0471 -20.6897 -20.6897 -20.5932 -20.5932 -10.0213 -10.0213 -9.9442 -9.9441 -9.9353 -9.9353 -9.8795 -9.8794 -8.5213 -8.5208 -8.4948 -8.4944 -3.6888 -3.6884 -3.5795 -3.5792 -3.4062 -3.4035 -3.3130 -3.3126 -3.2352 -3.2323 -3.2061 -3.2055 4.9353 4.9357 5.3037 5.3040 6.3230 6.3230 6.8661 6.8661 k = 0.5000 0.2887-0.0000 ( 4914 PWs) bands (ev): -22.1285 -22.1285 -22.0471 -22.0471 -20.6896 -20.6896 -20.5937 -20.5937 -10.0214 -10.0214 -9.9441 -9.9441 -9.9353 -9.9353 -9.8794 -9.8794 -8.5209 -8.5209 -8.4947 -8.4947 -3.6888 -3.6888 -3.5794 -3.5794 -3.4046 -3.4046 -3.3127 -3.3127 -3.2338 -3.2338 -3.2057 -3.2057 4.9555 4.9555 5.2850 5.2850 6.3244 6.3244 6.8611 6.8611 k = 0.5000 0.2887-0.0000 ( 4914 PWs) bands (ev): -22.1285 -22.1285 -22.0471 -22.0471 -20.6896 -20.6896 -20.5937 -20.5937 -10.0214 -10.0214 -9.9441 -9.9441 -9.9353 -9.9353 -9.8794 -9.8794 -8.5209 -8.5209 -8.4947 -8.4947 -3.6888 -3.6888 -3.5794 -3.5794 -3.4046 -3.4046 -3.3127 -3.3127 -3.2338 -3.2338 -3.2057 -3.2057 4.9555 4.9555 5.2850 5.2850 6.3244 6.3244 6.8611 6.8611 k = 0.4931 0.3007-0.0000 ( 4918 PWs) bands (ev): -22.1283 -22.1283 -22.0471 -22.0471 -20.6897 -20.6897 -20.5939 -20.5939 -10.0220 -10.0220 -9.9438 -9.9438 -9.9356 -9.9355 -9.8791 -9.8790 -8.5209 -8.5208 -8.4948 -8.4947 -3.6894 -3.6879 -3.5799 -3.5792 -3.4044 -3.4044 -3.3132 -3.3122 -3.2343 -3.2334 -3.2059 -3.2057 4.9559 4.9559 5.2862 5.2863 6.3254 6.3254 6.8587 6.8588 k = 0.4861 0.3127-0.0000 ( 4914 PWs) bands (ev): -22.1279 -22.1279 -22.0471 -22.0471 -20.6897 -20.6896 -20.5944 -20.5944 -10.0238 -10.0237 -9.9432 -9.9431 -9.9359 -9.9357 -9.8780 -9.8778 -8.5209 -8.5206 -8.4949 -8.4947 -3.6897 -3.6867 -3.5806 -3.5792 -3.4037 -3.4037 -3.3138 -3.3117 -3.2350 -3.2332 -3.2062 -3.2058 4.9570 4.9570 5.2900 5.2900 6.3283 6.3284 6.8517 6.8519 k = 0.4792 0.3248-0.0000 ( 4918 PWs) bands (ev): -22.1272 -22.1272 -22.0471 -22.0471 -20.6897 -20.6897 -20.5953 -20.5953 -10.0264 -10.0263 -9.9435 -9.9432 -9.9352 -9.9347 -9.8763 -9.8760 -8.5207 -8.5203 -8.4951 -8.4947 -3.6897 -3.6852 -3.5815 -3.5794 -3.4026 -3.4026 -3.3144 -3.3114 -3.2359 -3.2332 -3.2066 -3.2060 4.9589 4.9589 5.2961 5.2962 6.3332 6.3334 6.8400 6.8403 k = 0.4722 0.3368-0.0000 ( 4918 PWs) bands (ev): -22.1262 -22.1262 -22.0471 -22.0471 -20.6896 -20.6896 -20.5965 -20.5965 -10.0298 -10.0297 -9.9453 -9.9449 -9.9328 -9.9322 -9.8741 -9.8737 -8.5206 -8.5200 -8.4953 -8.4948 -3.6894 -3.6834 -3.5827 -3.5798 -3.4010 -3.4010 -3.3151 -3.3110 -3.2369 -3.2334 -3.2071 -3.2064 4.9615 4.9615 5.3048 5.3048 6.3399 6.3402 6.8238 6.8241 k = 0.4653 0.3488-0.0000 ( 4914 PWs) bands (ev): -22.1250 -22.1250 -22.0472 -22.0472 -20.6896 -20.6896 -20.5980 -20.5980 -10.0338 -10.0337 -9.9480 -9.9476 -9.9292 -9.9285 -9.8716 -9.8711 -8.5203 -8.5196 -8.4955 -8.4949 -3.6888 -3.6813 -3.5840 -3.5804 -3.3990 -3.3990 -3.3159 -3.3107 -3.2382 -3.2337 -3.2076 -3.2069 4.9649 4.9649 5.3159 5.3159 6.3484 6.3488 6.8032 6.8036 k = 0.4583 0.3608-0.0000 ( 4922 PWs) bands (ev): -22.1234 -22.1234 -22.0473 -22.0473 -20.6895 -20.6895 -20.5999 -20.5999 -10.0381 -10.0380 -9.9512 -9.9508 -9.9249 -9.9243 -9.8689 -9.8684 -8.5200 -8.5192 -8.4957 -8.4951 -3.6880 -3.6789 -3.5855 -3.5813 -3.3966 -3.3966 -3.3167 -3.3105 -3.2397 -3.2342 -3.2083 -3.2075 4.9690 4.9691 5.3294 5.3294 6.3586 6.3591 6.7783 6.7788 k = 0.4514 0.3729-0.0000 ( 4926 PWs) bands (ev): -22.1217 -22.1217 -22.0474 -22.0474 -20.6894 -20.6894 -20.6020 -20.6020 -10.0427 -10.0426 -9.9547 -9.9543 -9.9203 -9.9196 -9.8662 -9.8656 -8.5196 -8.5187 -8.4960 -8.4952 -3.6869 -3.6763 -3.5873 -3.5823 -3.3938 -3.3937 -3.3175 -3.3102 -3.2413 -3.2348 -3.2090 -3.2082 4.9740 4.9740 5.3453 5.3453 6.3704 6.3709 6.7494 6.7498 k = 0.4444 0.3849-0.0000 ( 4924 PWs) bands (ev): -22.1196 -22.1196 -22.0475 -22.0475 -20.6893 -20.6893 -20.6045 -20.6045 -10.0473 -10.0472 -9.9584 -9.9580 -9.9155 -9.9148 -9.8635 -9.8628 -8.5192 -8.5181 -8.4963 -8.4955 -3.6857 -3.6735 -3.5891 -3.5836 -3.3907 -3.3905 -3.3184 -3.3100 -3.2432 -3.2357 -3.2098 -3.2091 4.9797 4.9798 5.3635 5.3636 6.3835 6.3841 6.7165 6.7170 k = 0.4375 0.3969-0.0000 ( 4926 PWs) bands (ev): -22.1174 -22.1174 -22.0478 -22.0478 -20.6891 -20.6891 -20.6072 -20.6072 -10.0521 -10.0519 -9.9621 -9.9617 -9.9106 -9.9099 -9.8608 -9.8601 -8.5187 -8.5175 -8.4967 -8.4957 -3.6843 -3.6704 -3.5912 -3.5851 -3.3872 -3.3870 -3.3192 -3.3097 -3.2452 -3.2367 -3.2106 -3.2100 4.9863 4.9864 5.3841 5.3842 6.3978 6.3984 6.6800 6.6805 k = 0.4306 0.4090-0.0000 ( 4922 PWs) bands (ev): -22.1149 -22.1149 -22.0481 -22.0481 -20.6888 -20.6888 -20.6102 -20.6102 -10.0567 -10.0566 -9.9657 -9.9654 -9.9057 -9.9049 -9.8583 -9.8576 -8.5182 -8.5168 -8.4971 -8.4960 -3.6827 -3.6671 -3.5934 -3.5867 -3.3833 -3.3832 -3.3201 -3.3094 -3.2475 -3.2379 -3.2114 -3.2109 4.9937 4.9938 5.4069 5.4071 6.4131 6.4137 6.6400 6.6405 k = 0.4236 0.4210-0.0000 ( 4930 PWs) bands (ev): -22.1123 -22.1123 -22.0484 -22.0484 -20.6884 -20.6884 -20.6134 -20.6134 -10.0612 -10.0611 -9.9693 -9.9690 -9.9009 -9.9000 -9.8560 -9.8553 -8.5176 -8.5161 -8.4975 -8.4963 -3.6810 -3.6638 -3.5956 -3.5885 -3.3792 -3.3790 -3.3210 -3.3091 -3.2500 -3.2393 -3.2122 -3.2120 5.0020 5.0021 5.4320 5.4322 6.4290 6.4297 6.5968 6.5974 k = 0.4167 0.4330-0.0000 ( 4928 PWs) bands (ev): -22.1094 -22.1094 -22.0489 -22.0489 -20.6878 -20.6878 -20.6168 -20.6168 -10.0655 -10.0654 -9.9728 -9.9725 -9.8961 -9.8952 -9.8539 -9.8532 -8.5170 -8.5154 -8.4980 -8.4967 -3.6792 -3.6602 -3.5980 -3.5905 -3.3748 -3.3747 -3.3219 -3.3087 -3.2526 -3.2409 -3.2131 -3.2130 5.0110 5.0112 5.4593 5.4595 6.4454 6.4462 6.5508 6.5513 k = 0.4097 0.4450-0.0000 ( 4924 PWs) bands (ev): -22.1064 -22.1064 -22.0496 -22.0496 -20.6872 -20.6872 -20.6205 -20.6205 -10.0696 -10.0695 -9.9761 -9.9758 -9.8915 -9.8905 -9.8521 -9.8514 -8.5163 -8.5146 -8.4985 -8.4971 -3.6775 -3.6566 -3.6004 -3.5926 -3.3702 -3.3702 -3.3228 -3.3082 -3.2554 -3.2428 -3.2139 -3.2138 5.0209 5.0211 5.4887 5.4889 6.4619 6.4627 6.5022 6.5026 k = 0.4028 0.4571-0.0000 ( 4916 PWs) bands (ev): -22.1032 -22.1032 -22.0503 -22.0503 -20.6864 -20.6864 -20.6242 -20.6242 -10.0735 -10.0734 -9.9791 -9.9789 -9.8870 -9.8860 -9.8506 -9.8499 -8.5156 -8.5138 -8.4990 -8.4975 -3.6757 -3.6530 -3.6028 -3.5948 -3.3656 -3.3654 -3.3236 -3.3075 -3.2584 -3.2450 -3.2149 -3.2146 5.0316 5.0317 5.5201 5.5203 6.4512 6.4516 6.4782 6.4789 k = 0.3958 0.4691-0.0000 ( 4912 PWs) bands (ev): -22.0999 -22.0999 -22.0512 -22.0512 -20.6853 -20.6853 -20.6282 -20.6282 -10.0771 -10.0770 -9.9820 -9.9817 -9.8828 -9.8817 -9.8493 -9.8486 -8.5149 -8.5130 -8.4996 -8.4980 -3.6739 -3.6493 -3.6053 -3.5970 -3.3610 -3.3605 -3.3244 -3.3066 -3.2615 -3.2475 -3.2157 -3.2153 5.0430 5.0431 5.5535 5.5537 6.3983 6.3987 6.4938 6.4946 k = 0.3889 0.4811-0.0000 ( 4930 PWs) bands (ev): -22.0966 -22.0966 -22.0523 -22.0523 -20.6842 -20.6842 -20.6322 -20.6322 -10.0804 -10.0803 -9.9846 -9.9844 -9.8788 -9.8776 -9.8485 -9.8478 -8.5142 -8.5122 -8.5002 -8.4985 -3.6723 -3.6456 -3.6076 -3.5994 -3.3564 -3.3556 -3.3253 -3.3055 -3.2648 -3.2502 -3.2165 -3.2160 5.0550 5.0552 5.5888 5.5889 6.3438 6.3441 6.5086 6.5093 k = 0.3819 0.4932-0.0000 ( 4922 PWs) bands (ev): -22.0931 -22.0931 -22.0536 -22.0535 -20.6827 -20.6827 -20.6363 -20.6363 -10.0833 -10.0832 -9.9869 -9.9867 -9.8750 -9.8738 -9.8478 -9.8471 -8.5134 -8.5113 -8.5008 -8.4991 -3.6707 -3.6419 -3.6099 -3.6018 -3.3521 -3.3507 -3.3260 -3.3041 -3.2681 -3.2532 -3.2171 -3.2166 5.0675 5.0677 5.6258 5.6260 6.2881 6.2883 6.5219 6.5226 k = 0.3750 0.5052-0.0000 ( 4924 PWs) bands (ev): -22.0896 -22.0896 -22.0550 -22.0550 -20.6811 -20.6810 -20.6405 -20.6405 -10.0858 -10.0858 -9.9889 -9.9888 -9.8715 -9.8702 -9.8475 -9.8469 -8.5126 -8.5104 -8.5015 -8.4997 -3.6694 -3.6383 -3.6121 -3.6043 -3.3479 -3.3458 -3.3268 -3.3023 -3.2715 -3.2566 -3.2176 -3.2171 5.0803 5.0805 5.6644 5.6646 6.2316 6.2317 6.5337 6.5343 k = 0.3681 0.5172-0.0000 ( 4922 PWs) bands (ev): -22.0861 -22.0861 -22.0567 -22.0567 -20.6791 -20.6791 -20.6447 -20.6447 -10.0880 -10.0880 -9.9907 -9.9905 -9.8683 -9.8669 -9.8475 -9.8469 -8.5118 -8.5095 -8.5022 -8.5003 -3.6682 -3.6348 -3.6141 -3.6067 -3.3442 -3.3412 -3.3275 -3.3001 -3.2748 -3.2602 -3.2180 -3.2175 5.0931 5.0932 5.7044 5.7046 6.1748 6.1749 6.5435 6.5440 k = 0.3611 0.5292-0.0000 ( 4928 PWs) bands (ev): -22.0826 -22.0826 -22.0587 -22.0587 -20.6769 -20.6769 -20.6489 -20.6489 -10.0899 -10.0898 -9.9921 -9.9920 -9.8654 -9.8639 -9.8478 -9.8473 -8.5110 -8.5086 -8.5030 -8.5010 -3.6672 -3.6315 -3.6159 -3.6091 -3.3409 -3.3371 -3.3281 -3.2974 -3.2779 -3.2640 -3.2183 -3.2179 5.1055 5.1056 5.7457 5.7459 6.1184 6.1185 6.5511 6.5516 k = 0.3542 0.5413-0.0000 ( 4928 PWs) bands (ev): -22.0791 -22.0791 -22.0609 -22.0609 -20.6743 -20.6743 -20.6530 -20.6530 -10.0913 -10.0913 -9.9932 -9.9931 -9.8629 -9.8613 -9.8482 -9.8478 -8.5102 -8.5077 -8.5038 -8.5017 -3.6665 -3.6283 -3.6175 -3.6114 -3.3381 -3.3337 -3.3285 -3.2942 -3.2806 -3.2682 -3.2185 -3.2182 5.1168 5.1169 5.7879 5.7880 6.0632 6.0633 6.5565 6.5569 k = 0.3472 0.5533-0.0000 ( 4932 PWs) bands (ev): -22.0757 -22.0757 -22.0633 -22.0633 -20.6715 -20.6715 -20.6571 -20.6571 -10.0923 -10.0923 -9.9940 -9.9939 -9.8608 -9.8591 -9.8488 -9.8486 -8.5094 -8.5068 -8.5046 -8.5025 -3.6660 -3.6253 -3.6189 -3.6136 -3.3358 -3.3319 -3.3281 -3.2906 -3.2828 -3.2725 -3.2186 -3.2184 5.1264 5.1265 5.8306 5.8308 6.0102 6.0103 6.5599 6.5601 k = 0.3403 0.5653-0.0000 ( 4940 PWs) bands (ev): -22.0723 -22.0723 -22.0661 -22.0661 -20.6683 -20.6683 -20.6610 -20.6610 -10.0929 -10.0929 -9.9945 -9.9944 -9.8595 -9.8575 -9.8494 -9.8493 -8.5088 -8.5060 -8.5052 -8.5032 -3.6657 -3.6226 -3.6200 -3.6154 -3.3341 -3.3319 -3.3271 -3.2868 -3.2840 -3.2769 -3.2186 -3.2185 5.1332 5.1332 5.8735 5.8736 5.9605 5.9606 6.5614 6.5615 k = 0.3333 0.5774-0.0000 ( 4950 PWs) bands (ev): -22.0691 -22.0691 -22.0691 -22.0691 -20.6648 -20.6648 -20.6648 -20.6648 -10.0931 -10.0931 -9.9946 -9.9946 -9.8590 -9.8569 -9.8496 -9.8496 -8.5085 -8.5056 -8.5056 -8.5036 -3.6656 -3.6209 -3.6209 -3.6164 -3.3327 -3.3327 -3.3267 -3.2842 -3.2842 -3.2800 -3.2186 -3.2186 5.1358 5.1358 5.9144 5.9146 5.9172 5.9172 6.5618 6.5618 k = 0.3333 0.5774-0.0000 ( 4950 PWs) bands (ev): -22.0691 -22.0691 -22.0691 -22.0691 -20.6648 -20.6648 -20.6648 -20.6648 -10.0931 -10.0931 -9.9946 -9.9946 -9.8590 -9.8569 -9.8496 -9.8496 -8.5085 -8.5056 -8.5056 -8.5036 -3.6656 -3.6209 -3.6209 -3.6164 -3.3327 -3.3327 -3.3267 -3.2842 -3.2842 -3.2800 -3.2186 -3.2186 5.1358 5.1358 5.9144 5.9146 5.9172 5.9172 6.5618 6.5618 k = 0.3264 0.5653-0.0000 ( 4946 PWs) bands (ev): -22.0724 -22.0724 -22.0660 -22.0660 -20.6684 -20.6684 -20.6609 -20.6609 -10.0929 -10.0929 -9.9945 -9.9945 -9.8595 -9.8575 -9.8494 -9.8493 -8.5088 -8.5060 -8.5053 -8.5031 -3.6657 -3.6215 -3.6212 -3.6153 -3.3342 -3.3318 -3.3271 -3.2876 -3.2832 -3.2770 -3.2187 -3.2185 5.1326 5.1327 5.8777 5.8778 5.9566 5.9567 6.5618 6.5619 k = 0.3194 0.5533-0.0000 ( 4932 PWs) bands (ev): -22.0760 -22.0760 -22.0630 -22.0630 -20.6718 -20.6718 -20.6566 -20.6566 -10.0923 -10.0923 -9.9940 -9.9940 -9.8608 -9.8590 -9.8488 -9.8485 -8.5096 -8.5068 -8.5046 -8.5022 -3.6658 -3.6225 -3.6219 -3.6132 -3.3363 -3.3312 -3.3280 -3.2925 -3.2812 -3.2726 -3.2186 -3.2184 5.1221 5.1222 5.8480 5.8481 5.9949 5.9949 6.5629 6.5631 k = 0.3125 0.5413-0.0000 ( 4918 PWs) bands (ev): -22.0800 -22.0800 -22.0603 -22.0603 -20.6750 -20.6750 -20.6520 -20.6520 -10.0913 -10.0913 -9.9932 -9.9931 -9.8628 -9.8612 -9.8482 -9.8477 -8.5107 -8.5079 -8.5036 -8.5012 -3.6661 -3.6239 -3.6222 -3.6110 -3.3394 -3.3310 -3.3291 -3.2977 -3.2786 -3.2680 -3.2186 -3.2183 5.1029 5.1031 5.8283 5.8284 6.0291 6.0291 6.5668 6.5671 k = 0.3056 0.5292-0.0000 ( 4926 PWs) bands (ev): -22.0842 -22.0842 -22.0577 -22.0577 -20.6779 -20.6779 -20.6469 -20.6469 -10.0899 -10.0899 -9.9922 -9.9921 -9.8652 -9.8637 -9.8476 -9.8469 -8.5119 -8.5091 -8.5026 -8.5001 -3.6663 -3.6251 -3.6223 -3.6088 -3.3434 -3.3311 -3.3301 -3.3030 -3.2757 -3.2634 -3.2185 -3.2183 5.0743 5.0746 5.8194 5.8194 6.0576 6.0577 6.5755 6.5759 k = 0.2986 0.5172-0.0000 ( 4930 PWs) bands (ev): -22.0888 -22.0888 -22.0554 -22.0554 -20.6806 -20.6806 -20.6415 -20.6415 -10.0882 -10.0882 -9.9908 -9.9907 -9.8680 -9.8666 -9.8471 -9.8464 -8.5132 -8.5103 -8.5015 -8.4990 -3.6666 -3.6262 -3.6223 -3.6067 -3.3481 -3.3316 -3.3309 -3.3082 -3.2726 -3.2589 -3.2185 -3.2183 5.0363 5.0367 5.8213 5.8214 6.0788 6.0790 6.5909 6.5913 k = 0.2917 0.5052-0.0000 ( 4938 PWs) bands (ev): -22.0936 -22.0936 -22.0534 -22.0533 -20.6829 -20.6829 -20.6358 -20.6358 -10.0861 -10.0861 -9.9892 -9.9891 -9.8710 -9.8696 -9.8468 -9.8461 -8.5145 -8.5117 -8.5003 -8.4978 -3.6667 -3.6270 -3.6221 -3.6047 -3.3533 -3.3327 -3.3317 -3.3132 -3.2695 -3.2546 -3.2185 -3.2183 4.9898 4.9903 5.8335 5.8336 6.0917 6.0921 6.6143 6.6147 k = 0.2847 0.4932-0.0000 ( 4944 PWs) bands (ev): -22.0988 -22.0988 -22.0516 -22.0516 -20.6850 -20.6850 -20.6296 -20.6296 -10.0836 -10.0836 -9.9873 -9.9872 -9.8742 -9.8729 -9.8468 -9.8459 -8.5160 -8.5131 -8.4991 -8.4966 -3.6667 -3.6275 -3.6218 -3.6028 -3.3589 -3.3346 -3.3324 -3.3176 -3.2666 -3.2504 -3.2185 -3.2185 4.9360 4.9366 5.8547 5.8548 6.0962 6.0967 6.6463 6.6467 k = 0.2778 0.4811-0.0000 ( 4935 PWs) bands (ev): -22.1043 -22.1042 -22.0500 -22.0500 -20.6866 -20.6866 -20.6231 -20.6231 -10.0808 -10.0808 -9.9852 -9.9850 -9.8776 -9.8763 -9.8468 -9.8460 -8.5176 -8.5146 -8.4978 -8.4953 -3.6665 -3.6278 -3.6214 -3.6009 -3.3648 -3.3375 -3.3331 -3.3213 -3.2639 -3.2466 -3.2187 -3.2185 4.8762 4.8769 5.8838 5.8840 6.0930 6.0936 6.6864 6.6868 k = 0.2708 0.4691-0.0000 ( 4943 PWs) bands (ev): -22.1100 -22.1100 -22.0488 -22.0488 -20.6879 -20.6879 -20.6162 -20.6162 -10.0777 -10.0777 -9.9828 -9.9826 -9.8811 -9.8799 -9.8472 -9.8463 -8.5192 -8.5162 -8.4965 -8.4939 -3.6661 -3.6278 -3.6209 -3.5991 -3.3709 -3.3416 -3.3338 -3.3241 -3.2615 -3.2430 -3.2190 -3.2186 4.8117 4.8124 5.9197 5.9199 6.0834 6.0842 6.7336 6.7340 k = 0.2639 0.4571-0.0000 ( 4943 PWs) bands (ev): -22.1160 -22.1160 -22.0479 -22.0479 -20.6889 -20.6888 -20.6090 -20.6089 -10.0743 -10.0743 -9.9803 -9.9801 -9.8846 -9.8835 -9.8476 -9.8467 -8.5209 -8.5179 -8.4951 -8.4925 -3.6654 -3.6274 -3.6202 -3.5973 -3.3772 -3.3465 -3.3345 -3.3262 -3.2594 -3.2397 -3.2195 -3.2187 4.7435 4.7442 5.9614 5.9617 6.0688 6.0697 6.7866 6.7869 k = 0.2569 0.4450-0.0000 ( 4947 PWs) bands (ev): -22.1223 -22.1222 -22.0473 -22.0473 -20.6894 -20.6894 -20.6014 -20.6014 -10.0707 -10.0706 -9.9775 -9.9773 -9.8882 -9.8871 -9.8483 -9.8474 -8.5227 -8.5197 -8.4936 -8.4911 -3.6645 -3.6267 -3.6195 -3.5954 -3.3837 -3.3521 -3.3354 -3.3279 -3.2577 -3.2367 -3.2200 -3.2189 4.6724 4.6732 6.0081 6.0085 6.0507 6.0517 6.8440 6.8444 k = 0.2500 0.4330-0.0000 ( 4943 PWs) bands (ev): -22.1287 -22.1287 -22.0470 -22.0470 -20.6896 -20.6895 -20.5935 -20.5935 -10.0668 -10.0668 -9.9746 -9.9744 -9.8919 -9.8908 -9.8491 -9.8481 -8.5246 -8.5216 -8.4921 -8.4896 -3.6633 -3.6257 -3.6186 -3.5935 -3.3902 -3.3579 -3.3363 -3.3295 -3.2564 -3.2342 -3.2207 -3.2192 4.5991 4.6000 6.0301 6.0312 6.0595 6.0598 6.9048 6.9053 k = 0.2431 0.4210-0.0000 ( 4931 PWs) bands (ev): -22.1354 -22.1354 -22.0471 -22.0471 -20.6893 -20.6893 -20.5853 -20.5853 -10.0627 -10.0627 -9.9715 -9.9712 -9.8955 -9.8945 -9.8500 -9.8491 -8.5266 -8.5236 -8.4905 -8.4880 -3.6618 -3.6243 -3.6175 -3.5915 -3.3967 -3.3640 -3.3373 -3.3310 -3.2555 -3.2322 -3.2213 -3.2195 4.5243 4.5252 6.0079 6.0091 6.1148 6.1152 6.9679 6.9684 k = 0.2361 0.4090-0.0000 ( 4943 PWs) bands (ev): -22.1424 -22.1423 -22.0475 -22.0474 -20.6887 -20.6887 -20.5769 -20.5769 -10.0584 -10.0584 -9.9684 -9.9681 -9.8992 -9.8982 -9.8511 -9.8502 -8.5287 -8.5257 -8.4889 -8.4864 -3.6599 -3.6226 -3.6164 -3.5895 -3.4033 -3.3701 -3.3384 -3.3326 -3.2550 -3.2308 -3.2219 -3.2200 4.4483 4.4492 5.9849 5.9861 6.1737 6.1742 7.0319 7.0326 k = 0.2292 0.3969-0.0000 ( 4921 PWs) bands (ev): -22.1494 -22.1494 -22.0481 -22.0481 -20.6877 -20.6877 -20.5682 -20.5682 -10.0539 -10.0539 -9.9651 -9.9647 -9.9027 -9.9018 -9.8523 -9.8514 -8.5309 -8.5278 -8.4872 -8.4848 -3.6578 -3.6205 -3.6150 -3.5873 -3.4099 -3.3763 -3.3395 -3.3343 -3.2550 -3.2302 -3.2221 -3.2205 4.3715 4.3724 5.9615 5.9628 6.2361 6.2366 7.0952 7.0962 k = 0.2222 0.3849-0.0000 ( 4917 PWs) bands (ev): -22.1567 -22.1567 -22.0491 -22.0491 -20.6863 -20.6863 -20.5593 -20.5593 -10.0493 -10.0493 -9.9617 -9.9614 -9.9062 -9.9053 -9.8536 -9.8527 -8.5331 -8.5301 -8.4854 -8.4831 -3.6553 -3.6181 -3.6135 -3.5851 -3.4165 -3.3824 -3.3409 -3.3361 -3.2553 -3.2306 -3.2219 -3.2212 4.2942 4.2951 5.9381 5.9394 6.3016 6.3021 7.1547 7.1562 k = 0.2153 0.3729-0.0000 ( 4917 PWs) bands (ev): -22.1640 -22.1640 -22.0504 -22.0504 -20.6845 -20.6845 -20.5503 -20.5503 -10.0446 -10.0446 -9.9584 -9.9580 -9.9095 -9.9087 -9.8550 -9.8541 -8.5355 -8.5325 -8.4836 -8.4813 -3.6524 -3.6153 -3.6118 -3.5827 -3.4229 -3.3885 -3.3423 -3.3380 -3.2561 -3.2318 -3.2220 -3.2216 4.2167 4.2176 5.9152 5.9165 6.3700 6.3705 7.2044 7.2067 k = 0.2083 0.3608-0.0000 ( 4927 PWs) bands (ev): -22.1715 -22.1715 -22.0520 -22.0520 -20.6825 -20.6824 -20.5411 -20.5410 -10.0399 -10.0398 -9.9550 -9.9546 -9.9127 -9.9119 -9.8565 -9.8556 -8.5379 -8.5349 -8.4818 -8.4796 -3.6493 -3.6121 -3.6100 -3.5803 -3.4293 -3.3945 -3.3439 -3.3401 -3.2572 -3.2335 -3.2229 -3.2212 4.1393 4.1402 5.8928 5.8941 6.4411 6.4417 7.2335 7.2367 k = 0.2014 0.3488-0.0000 ( 4929 PWs) bands (ev): -22.1791 -22.1791 -22.0538 -22.0538 -20.6800 -20.6800 -20.5317 -20.5317 -10.0350 -10.0350 -9.9517 -9.9512 -9.9156 -9.9149 -9.8580 -9.8571 -8.5405 -8.5375 -8.4800 -8.4778 -3.6457 -3.6086 -3.6081 -3.5777 -3.4355 -3.4003 -3.3456 -3.3423 -3.2588 -3.2355 -3.2240 -3.2210 4.0621 4.0630 5.8712 5.8725 6.5148 6.5155 7.2333 7.2369 k = 0.1944 0.3368-0.0000 ( 4929 PWs) bands (ev): -22.1867 -22.1867 -22.0559 -22.0559 -20.6773 -20.6773 -20.5223 -20.5222 -10.0302 -10.0301 -9.9486 -9.9480 -9.9183 -9.9176 -9.8595 -9.8586 -8.5431 -8.5401 -8.4781 -8.4759 -3.6419 -3.6060 -3.6047 -3.5750 -3.4415 -3.4059 -3.3475 -3.3447 -3.2606 -3.2379 -3.2252 -3.2209 3.9854 3.9863 5.8505 5.8518 6.5908 6.5916 7.2086 7.2121 k = 0.1875 0.3248-0.0000 ( 4925 PWs) bands (ev): -22.1943 -22.1943 -22.0583 -22.0583 -20.6743 -20.6743 -20.5127 -20.5127 -10.0253 -10.0253 -9.9457 -9.9450 -9.9205 -9.9200 -9.8611 -9.8602 -8.5457 -8.5428 -8.4761 -8.4741 -3.6376 -3.6038 -3.6005 -3.5723 -3.4473 -3.4112 -3.3495 -3.3472 -3.2628 -3.2405 -3.2266 -3.2212 3.9093 3.9102 5.8309 5.8321 6.6692 6.6700 7.1699 7.1731 k = 0.1806 0.3127-0.0000 ( 4921 PWs) bands (ev): -22.2020 -22.2020 -22.0608 -22.0608 -20.6710 -20.6710 -20.5032 -20.5032 -10.0204 -10.0204 -9.9433 -9.9425 -9.9221 -9.9218 -9.8626 -9.8618 -8.5485 -8.5456 -8.4742 -8.4722 -3.6331 -3.6015 -3.5959 -3.5697 -3.4527 -3.4163 -3.3516 -3.3498 -3.2652 -3.2433 -3.2281 -3.2217 3.8341 3.8350 5.8123 5.8135 6.7496 6.7505 7.1238 7.1267 k = 0.1736 0.3007-0.0000 ( 4911 PWs) bands (ev): -22.2096 -22.2096 -22.0636 -22.0635 -20.6675 -20.6675 -20.4936 -20.4936 -10.0156 -10.0156 -9.9415 -9.9406 -9.9229 -9.9227 -9.8642 -9.8633 -8.5513 -8.5484 -8.4722 -8.4703 -3.6282 -3.5992 -3.5910 -3.5670 -3.4577 -3.4211 -3.3539 -3.3525 -3.2679 -3.2462 -3.2298 -3.2226 3.7600 3.7608 5.7948 5.7960 6.8320 6.8330 7.0737 7.0763 k = 0.1667 0.2887-0.0000 ( 4919 PWs) bands (ev): -22.2171 -22.2171 -22.0665 -22.0665 -20.6638 -20.6638 -20.4842 -20.4841 -10.0109 -10.0109 -9.9407 -9.9397 -9.9226 -9.9226 -9.8657 -9.8649 -8.5541 -8.5513 -8.4703 -8.4684 -3.6231 -3.5968 -3.5857 -3.5646 -3.4622 -3.4254 -3.3563 -3.3554 -3.2708 -3.2493 -3.2318 -3.2237 3.6870 3.6878 5.7785 5.7797 6.9161 6.9172 7.0213 7.0236 k = 0.1597 0.2766-0.0000 ( 4919 PWs) bands (ev): -22.2246 -22.2246 -22.0695 -22.0695 -20.6599 -20.6599 -20.4747 -20.4747 -10.0063 -10.0062 -9.9408 -9.9397 -9.9213 -9.9213 -9.8672 -9.8664 -8.5570 -8.5543 -8.4683 -8.4665 -3.6177 -3.5944 -3.5802 -3.5624 -3.4660 -3.4294 -3.3588 -3.3583 -3.2739 -3.2526 -3.2339 -3.2251 3.6153 3.6161 5.7634 5.7645 6.9675 6.9696 7.0019 7.0031 k = 0.1528 0.2646-0.0000 ( 4919 PWs) bands (ev): -22.2320 -22.2320 -22.0727 -22.0727 -20.6559 -20.6559 -20.4654 -20.4654 -10.0018 -10.0017 -9.9415 -9.9404 -9.9193 -9.9193 -9.8687 -9.8679 -8.5600 -8.5573 -8.4664 -8.4646 -3.6122 -3.5920 -3.5744 -3.5605 -3.4691 -3.4328 -3.3614 -3.3614 -3.2772 -3.2559 -3.2361 -3.2268 3.5452 3.5460 5.7493 5.7504 6.9132 6.9151 7.0891 7.0904 k = 0.1458 0.2526-0.0000 ( 4919 PWs) bands (ev): -22.2392 -22.2392 -22.0759 -22.0759 -20.6518 -20.6518 -20.4562 -20.4562 -9.9974 -9.9973 -9.9425 -9.9415 -9.9169 -9.9169 -9.8701 -9.8693 -8.5629 -8.5603 -8.4645 -8.4628 -3.6066 -3.5896 -3.5685 -3.5591 -3.4714 -3.4358 -3.3645 -3.3642 -3.2806 -3.2593 -3.2385 -3.2287 3.4768 3.4775 5.7364 5.7375 6.8589 6.8606 7.1775 7.1789 k = 0.1389 0.2406-0.0000 ( 4925 PWs) bands (ev): -22.2463 -22.2463 -22.0793 -22.0792 -20.6476 -20.6476 -20.4473 -20.4472 -9.9932 -9.9931 -9.9436 -9.9427 -9.9143 -9.9143 -9.8714 -9.8707 -8.5659 -8.5634 -8.4626 -8.4610 -3.6011 -3.5869 -3.5628 -3.5578 -3.4727 -3.4382 -3.3676 -3.3669 -3.2841 -3.2628 -3.2411 -3.2310 3.4102 3.4109 5.7246 5.7256 6.8050 6.8066 7.2669 7.2685 k = 0.1319 0.2285-0.0000 ( 4923 PWs) bands (ev): -22.2532 -22.2532 -22.0826 -22.0826 -20.6433 -20.6433 -20.4385 -20.4384 -9.9891 -9.9890 -9.9447 -9.9438 -9.9117 -9.9116 -9.8726 -9.8719 -8.5689 -8.5664 -8.4607 -8.4592 -3.5964 -3.5836 -3.5600 -3.5541 -3.4731 -3.4399 -3.3708 -3.3698 -3.2877 -3.2663 -3.2439 -3.2335 3.3457 3.3463 5.7138 5.7147 6.7518 6.7533 7.3571 7.3588 k = 0.1250 0.2165-0.0000 ( 4923 PWs) bands (ev): -22.2599 -22.2599 -22.0860 -22.0860 -20.6391 -20.6390 -20.4299 -20.4299 -9.9852 -9.9851 -9.9457 -9.9449 -9.9090 -9.9090 -9.8738 -9.8731 -8.5718 -8.5695 -8.4589 -8.4574 -3.5928 -3.5791 -3.5602 -3.5478 -3.4724 -3.4411 -3.3739 -3.3726 -3.2913 -3.2698 -3.2467 -3.2362 3.2832 3.2839 5.7040 5.7049 6.6997 6.7011 7.4479 7.4496 k = 0.1181 0.2045-0.0000 ( 4931 PWs) bands (ev): -22.2664 -22.2664 -22.0893 -22.0893 -20.6348 -20.6348 -20.4216 -20.4216 -9.9815 -9.9815 -9.9466 -9.9458 -9.9065 -9.9064 -9.8748 -9.8742 -8.5748 -8.5725 -8.4571 -8.4557 -3.5906 -3.5735 -3.5614 -3.5410 -3.4708 -3.4417 -3.3771 -3.3755 -3.2950 -3.2733 -3.2497 -3.2392 3.2231 3.2237 5.6951 5.6959 6.6491 6.6503 7.5388 7.5407 k = 0.1111 0.1925-0.0000 ( 4941 PWs) bands (ev): -22.2727 -22.2726 -22.0927 -22.0926 -20.6307 -20.6306 -20.4136 -20.4136 -9.9781 -9.9780 -9.9474 -9.9467 -9.9040 -9.9039 -9.8758 -9.8752 -8.5776 -8.5755 -8.4554 -8.4541 -3.5894 -3.5670 -3.5633 -3.5340 -3.4685 -3.4416 -3.3801 -3.3783 -3.2987 -3.2767 -3.2528 -3.2425 3.1655 3.1660 5.6872 5.6879 6.6001 6.6012 7.6296 7.6317 k = 0.1042 0.1804-0.0000 ( 4949 PWs) bands (ev): -22.2786 -22.2786 -22.0959 -22.0959 -20.6266 -20.6265 -20.4060 -20.4060 -9.9749 -9.9747 -9.9480 -9.9474 -9.9017 -9.9016 -9.8767 -9.8762 -8.5805 -8.5784 -8.4537 -8.4525 -3.5889 -3.5656 -3.5600 -3.5269 -3.4656 -3.4411 -3.3830 -3.3811 -3.3023 -3.2801 -3.2560 -3.2459 3.1104 3.1110 5.6800 5.6807 6.5529 6.5540 7.7198 7.7221 k = 0.0972 0.1684-0.0000 ( 4953 PWs) bands (ev): -22.2843 -22.2843 -22.0991 -22.0991 -20.6226 -20.6225 -20.3987 -20.3987 -9.9719 -9.9717 -9.9485 -9.9479 -9.8996 -9.8994 -9.8775 -9.8770 -8.5832 -8.5812 -8.4521 -8.4510 -3.5889 -3.5682 -3.5527 -3.5197 -3.4622 -3.4402 -3.3858 -3.3838 -3.3059 -3.2835 -3.2592 -3.2496 3.0582 3.0586 5.6736 5.6742 6.5079 6.5089 7.8091 7.8116 k = 0.0903 0.1564-0.0000 ( 4943 PWs) bands (ev): -22.2896 -22.2896 -22.1021 -22.1021 -20.6187 -20.6187 -20.3917 -20.3917 -9.9691 -9.9689 -9.9488 -9.9483 -9.8975 -9.8974 -9.8781 -9.8777 -8.5858 -8.5840 -8.4506 -8.4495 -3.5893 -3.5711 -3.5453 -3.5126 -3.4585 -3.4388 -3.3884 -3.3863 -3.3094 -3.2867 -3.2625 -3.2534 3.0088 3.0092 5.6679 5.6684 6.4652 6.4661 7.8970 7.8996 k = 0.0833 0.1443-0.0000 ( 4943 PWs) bands (ev): -22.2947 -22.2947 -22.1050 -22.1050 -20.6150 -20.6150 -20.3852 -20.3852 -9.9666 -9.9664 -9.9490 -9.9485 -9.8957 -9.8956 -9.8786 -9.8783 -8.5883 -8.5866 -8.4491 -8.4481 -3.5899 -3.5740 -3.5377 -3.5056 -3.4548 -3.4373 -3.3908 -3.3887 -3.3128 -3.2898 -3.2658 -3.2574 2.9624 2.9628 5.6628 5.6633 6.4250 6.4258 7.9829 7.9857 k = 0.0764 0.1323-0.0000 ( 4943 PWs) bands (ev): -22.2994 -22.2994 -22.1078 -22.1078 -20.6115 -20.6115 -20.3791 -20.3791 -9.9643 -9.9641 -9.9490 -9.9486 -9.8941 -9.8939 -9.8791 -9.8788 -8.5907 -8.5892 -8.4478 -8.4469 -3.5908 -3.5769 -3.5302 -3.4987 -3.4510 -3.4356 -3.3929 -3.3908 -3.3160 -3.2929 -3.2691 -3.2614 2.9192 2.9196 5.6583 5.6587 6.3875 6.3882 8.0662 8.0691 k = 0.0694 0.1203-0.0000 ( 4943 PWs) bands (ev): -22.3037 -22.3037 -22.1103 -22.1103 -20.6083 -20.6083 -20.3735 -20.3735 -9.9623 -9.9621 -9.9489 -9.9486 -9.8927 -9.8925 -9.8794 -9.8791 -8.5930 -8.5915 -8.4465 -8.4457 -3.5917 -3.5798 -3.5226 -3.4921 -3.4473 -3.4339 -3.3946 -3.3927 -3.3190 -3.2958 -3.2722 -3.2656 2.8793 2.8797 5.6544 5.6547 6.3528 6.3534 8.1462 8.1492 k = 0.0625 0.1083-0.0000 ( 4939 PWs) bands (ev): -22.3077 -22.3077 -22.1127 -22.1127 -20.6052 -20.6052 -20.3683 -20.3683 -9.9606 -9.9604 -9.9487 -9.9484 -9.8915 -9.8913 -9.8796 -9.8794 -8.5950 -8.5937 -8.4454 -8.4446 -3.5928 -3.5825 -3.5152 -3.4859 -3.4439 -3.4324 -3.3960 -3.3943 -3.3218 -3.2987 -3.2753 -3.2697 2.8428 2.8431 5.6509 5.6512 6.3210 6.3216 8.2222 8.2253 k = 0.0556 0.0962-0.0000 ( 4935 PWs) bands (ev): -22.3113 -22.3112 -22.1149 -22.1149 -20.6025 -20.6025 -20.3637 -20.3636 -9.9591 -9.9589 -9.9483 -9.9482 -9.8905 -9.8903 -9.8796 -9.8795 -8.5969 -8.5958 -8.4443 -8.4437 -3.5938 -3.5851 -3.5079 -3.4802 -3.4408 -3.4311 -3.3970 -3.3956 -3.3242 -3.3015 -3.2783 -3.2737 2.8099 2.8101 5.6479 5.6482 6.2923 6.2929 8.2934 8.2965 k = 0.0486 0.0842-0.0000 ( 4935 PWs) bands (ev): -22.3144 -22.3144 -22.1169 -22.1169 -20.6000 -20.6000 -20.3595 -20.3595 -9.9579 -9.9577 -9.9479 -9.9478 -9.8897 -9.8894 -9.8796 -9.8795 -8.5986 -8.5976 -8.4434 -8.4428 -3.5948 -3.5875 -3.5008 -3.4750 -3.4382 -3.4301 -3.3976 -3.3965 -3.3263 -3.3044 -3.2810 -3.2776 2.7805 2.7808 5.6454 5.6456 6.2668 6.2673 8.3589 8.3620 k = 0.0417 0.0722-0.0000 ( 4935 PWs) bands (ev): -22.3172 -22.3172 -22.1186 -22.1186 -20.5978 -20.5978 -20.3559 -20.3559 -9.9570 -9.9567 -9.9475 -9.9474 -9.8890 -9.8888 -9.8795 -9.8794 -8.6001 -8.5992 -8.4425 -8.4421 -3.5957 -3.5897 -3.4941 -3.4706 -3.4359 -3.4294 -3.3979 -3.3970 -3.3279 -3.3072 -3.2835 -3.2811 2.7549 2.7551 5.6432 5.6433 6.2445 6.2449 8.4179 8.4209 k = 0.0347 0.0601-0.0000 ( 4935 PWs) bands (ev): -22.3196 -22.3196 -22.1201 -22.1201 -20.5959 -20.5959 -20.3528 -20.3528 -9.9562 -9.9560 -9.9470 -9.9470 -9.8886 -9.8884 -9.8793 -9.8793 -8.6014 -8.6007 -8.4418 -8.4414 -3.5965 -3.5916 -3.4877 -3.4670 -3.4342 -3.4290 -3.3978 -3.3973 -3.3290 -3.3101 -3.2858 -3.2843 2.7331 2.7332 5.6413 5.6415 6.2255 6.2259 8.4696 8.4723 k = 0.0278 0.0481-0.0000 ( 4939 PWs) bands (ev): -22.3216 -22.3215 -22.1213 -22.1213 -20.5944 -20.5944 -20.3502 -20.3502 -9.9556 -9.9554 -9.9466 -9.9466 -9.8882 -9.8881 -9.8792 -9.8791 -8.6025 -8.6019 -8.4412 -8.4409 -3.5971 -3.5933 -3.4819 -3.4644 -3.4328 -3.4288 -3.3976 -3.3973 -3.3294 -3.3131 -3.2877 -3.2869 2.7151 2.7152 5.6399 5.6400 6.2100 6.2102 8.5132 8.5155 k = 0.0208 0.0361-0.0000 ( 4929 PWs) bands (ev): -22.3231 -22.3231 -22.1223 -22.1223 -20.5931 -20.5931 -20.3482 -20.3482 -9.9551 -9.9550 -9.9462 -9.9462 -9.8880 -9.8879 -9.8790 -9.8790 -8.6033 -8.6028 -8.4408 -8.4405 -3.5975 -3.5947 -3.4766 -3.4630 -3.4317 -3.4289 -3.3973 -3.3972 -3.3291 -3.3161 -3.2893 -3.2889 2.7011 2.7012 5.6387 5.6388 6.1978 6.1980 8.5479 8.5498 k = 0.0139 0.0241-0.0000 ( 4927 PWs) bands (ev): -22.3242 -22.3242 -22.1229 -22.1229 -20.5923 -20.5923 -20.3468 -20.3468 -9.9548 -9.9547 -9.9459 -9.9459 -9.8878 -9.8877 -9.8789 -9.8789 -8.6038 -8.6035 -8.4404 -8.4403 -3.5977 -3.5959 -3.4720 -3.4626 -3.4309 -3.4291 -3.3971 -3.3970 -3.3282 -3.3191 -3.2905 -3.2903 2.6910 2.6911 5.6379 5.6380 6.1891 6.1893 8.5733 8.5746 k = 0.0069 0.0120-0.0000 ( 4929 PWs) bands (ev): -22.3248 -22.3248 -22.1234 -22.1234 -20.5917 -20.5917 -20.3459 -20.3459 -9.9546 -9.9546 -9.9457 -9.9457 -9.8877 -9.8877 -9.8788 -9.8788 -8.6041 -8.6040 -8.4402 -8.4401 -3.5976 -3.5967 -3.4681 -3.4634 -3.4303 -3.4294 -3.3969 -3.3969 -3.3267 -3.3220 -3.2912 -3.2912 2.6850 2.6850 5.6375 5.6375 6.1839 6.1840 8.5888 8.5895 k = 0.0000 0.0000 0.0000 ( 4927 PWs) bands (ev): -22.3250 -22.3250 -22.1235 -22.1235 -20.5916 -20.5916 -20.3456 -20.3456 -9.9546 -9.9546 -9.9456 -9.9456 -9.8877 -9.8877 -9.8788 -9.8788 -8.6042 -8.6042 -8.4401 -8.4401 -3.5973 -3.5973 -3.4653 -3.4653 -3.4298 -3.4298 -3.3968 -3.3968 -3.3245 -3.3245 -3.2914 -3.2914 2.6830 2.6830 5.6373 5.6373 6.1822 6.1822 8.5943 8.5943 k = 0.0000 0.0000 0.0000 ( 4927 PWs) bands (ev): -22.3250 -22.3250 -22.1235 -22.1235 -20.5916 -20.5916 -20.3456 -20.3456 -9.9546 -9.9546 -9.9456 -9.9456 -9.8877 -9.8877 -9.8788 -9.8788 -8.6042 -8.6042 -8.4401 -8.4401 -3.5973 -3.5973 -3.4653 -3.4653 -3.4298 -3.4298 -3.3968 -3.3968 -3.3245 -3.3245 -3.2914 -3.2914 2.6830 2.6830 5.6373 5.6373 6.1822 6.1822 8.5943 8.5943 k = 0.0000 0.0000 0.0141 ( 4927 PWs) bands (ev): -22.3248 -22.3248 -22.1238 -22.1238 -20.5912 -20.5912 -20.3459 -20.3459 -9.9545 -9.9545 -9.9456 -9.9456 -9.8878 -9.8878 -9.8788 -9.8788 -8.6039 -8.6039 -8.4402 -8.4402 -3.5974 -3.5974 -3.4657 -3.4657 -3.4297 -3.4297 -3.3967 -3.3967 -3.3247 -3.3247 -3.2916 -3.2916 2.6855 2.6855 5.6189 5.6189 6.2004 6.2004 8.5939 8.5939 k = 0.0000 0.0000 0.0282 ( 4927 PWs) bands (ev): -22.3241 -22.3241 -22.1247 -22.1247 -20.5902 -20.5902 -20.3468 -20.3468 -9.9542 -9.9542 -9.9453 -9.9453 -9.8880 -9.8880 -9.8791 -9.8791 -8.6031 -8.6031 -8.4407 -8.4407 -3.5978 -3.5978 -3.4669 -3.4669 -3.4293 -3.4293 -3.3963 -3.3963 -3.3251 -3.3251 -3.2920 -3.2920 2.6930 2.6930 5.5697 5.5697 6.2493 6.2493 8.5928 8.5928 k = 0.0000 0.0000 0.0422 ( 4921 PWs) bands (ev): -22.3230 -22.3230 -22.1261 -22.1261 -20.5884 -20.5884 -20.3482 -20.3482 -9.9538 -9.9538 -9.9449 -9.9449 -9.8885 -9.8885 -9.8795 -9.8795 -8.6018 -8.6018 -8.4414 -8.4414 -3.5983 -3.5983 -3.4690 -3.4690 -3.4286 -3.4286 -3.3956 -3.3956 -3.3258 -3.3258 -3.2926 -3.2926 2.7054 2.7054 5.5005 5.5005 6.3178 6.3178 8.5910 8.5910 k = 0.0000 0.0000 0.0563 ( 4915 PWs) bands (ev): -22.3214 -22.3214 -22.1282 -22.1282 -20.5860 -20.5860 -20.3502 -20.3502 -9.9532 -9.9532 -9.9443 -9.9443 -9.8890 -9.8890 -9.8801 -9.8801 -8.6000 -8.6000 -8.4424 -8.4424 -3.5990 -3.5990 -3.4719 -3.4719 -3.4278 -3.4278 -3.3947 -3.3947 -3.3268 -3.3268 -3.2936 -3.2936 2.7227 2.7227 5.4198 5.4198 6.3977 6.3977 8.5882 8.5882 k = 0.0000 0.0000 0.0704 ( 4921 PWs) bands (ev): -22.3194 -22.3194 -22.1308 -22.1308 -20.5829 -20.5829 -20.3527 -20.3527 -9.9525 -9.9525 -9.9436 -9.9436 -9.8898 -9.8898 -9.8809 -9.8809 -8.5977 -8.5977 -8.4437 -8.4437 -3.5999 -3.5999 -3.4756 -3.4756 -3.4266 -3.4266 -3.3935 -3.3935 -3.3281 -3.3281 -3.2948 -3.2948 2.7449 2.7449 5.3323 5.3323 6.4842 6.4842 8.5843 8.5843 k = 0.0000 0.0000 0.0845 ( 4933 PWs) bands (ev): -22.3169 -22.3169 -22.1339 -22.1339 -20.5792 -20.5792 -20.3558 -20.3558 -9.9516 -9.9516 -9.9427 -9.9427 -9.8908 -9.8908 -9.8818 -9.8818 -8.5949 -8.5949 -8.4453 -8.4453 -3.6009 -3.6009 -3.4800 -3.4800 -3.4253 -3.4253 -3.3921 -3.3921 -3.3296 -3.3296 -3.2962 -3.2962 2.7719 2.7719 5.2407 5.2407 6.5747 6.5747 8.5791 8.5791 k = 0.0000 0.0000 0.0986 ( 4927 PWs) bands (ev): -22.3141 -22.3141 -22.1375 -22.1375 -20.5749 -20.5749 -20.3594 -20.3594 -9.9505 -9.9505 -9.9416 -9.9416 -9.8918 -9.8918 -9.8829 -9.8829 -8.5917 -8.5917 -8.4473 -8.4473 -3.6019 -3.6019 -3.4850 -3.4850 -3.4237 -3.4237 -3.3904 -3.3904 -3.3314 -3.3314 -3.2979 -3.2979 2.8035 2.8035 5.1467 5.1467 6.6678 6.6678 8.5723 8.5723 k = 0.0000 0.0000 0.1127 ( 4909 PWs) bands (ev): -22.3108 -22.3108 -22.1416 -22.1416 -20.5699 -20.5699 -20.3635 -20.3635 -9.9493 -9.9493 -9.9404 -9.9404 -9.8931 -9.8931 -9.8841 -9.8841 -8.5880 -8.5880 -8.4495 -8.4495 -3.6029 -3.6029 -3.4906 -3.4906 -3.4218 -3.4218 -3.3885 -3.3885 -3.3334 -3.3334 -3.2999 -3.2999 2.8396 2.8396 5.0511 5.0511 6.7626 6.7626 8.5637 8.5637 k = 0.0000 0.0000 0.1267 ( 4915 PWs) bands (ev): -22.3071 -22.3071 -22.1462 -22.1462 -20.5645 -20.5645 -20.3681 -20.3681 -9.9480 -9.9480 -9.9391 -9.9391 -9.8944 -9.8944 -9.8855 -9.8855 -8.5839 -8.5839 -8.4520 -8.4520 -3.6039 -3.6039 -3.4968 -3.4968 -3.4198 -3.4198 -3.3864 -3.3864 -3.3356 -3.3356 -3.3020 -3.3020 2.8802 2.8802 4.9545 4.9545 6.8585 6.8585 8.5528 8.5528 k = 0.0000 0.0000 0.1408 ( 4915 PWs) bands (ev): -22.3030 -22.3030 -22.1512 -22.1512 -20.5585 -20.5585 -20.3732 -20.3732 -9.9465 -9.9465 -9.9376 -9.9376 -9.8960 -9.8960 -9.8870 -9.8870 -8.5794 -8.5794 -8.4549 -8.4549 -3.6047 -3.6047 -3.5033 -3.5033 -3.4175 -3.4175 -3.3840 -3.3840 -3.3381 -3.3381 -3.3044 -3.3044 2.9251 2.9251 4.8574 4.8574 6.9550 6.9550 8.5394 8.5394 k = 0.0000 0.0000 0.1549 ( 4926 PWs) bands (ev): -22.2985 -22.2985 -22.1566 -22.1566 -20.5521 -20.5521 -20.3788 -20.3788 -9.9449 -9.9449 -9.9360 -9.9360 -9.8976 -9.8976 -9.8887 -9.8887 -8.5746 -8.5746 -8.4580 -8.4580 -3.6054 -3.6054 -3.5103 -3.5103 -3.4151 -3.4151 -3.3815 -3.3815 -3.3407 -3.3407 -3.3070 -3.3070 2.9742 2.9742 4.7601 4.7601 7.0520 7.0520 8.5229 8.5229 k = 0.0000 0.0000 0.1690 ( 4926 PWs) bands (ev): -22.2937 -22.2937 -22.1624 -22.1624 -20.5452 -20.5452 -20.3848 -20.3848 -9.9432 -9.9432 -9.9343 -9.9343 -9.8994 -9.8994 -9.8904 -9.8904 -8.5695 -8.5695 -8.4615 -8.4615 -3.6057 -3.6057 -3.5174 -3.5174 -3.4124 -3.4124 -3.3787 -3.3787 -3.3436 -3.3436 -3.3097 -3.3097 3.0272 3.0272 4.6630 4.6630 7.1490 7.1490 8.5031 8.5031 k = 0.0000 0.0000 0.1831 ( 4920 PWs) bands (ev): -22.2886 -22.2886 -22.1684 -22.1684 -20.5379 -20.5379 -20.3912 -20.3912 -9.9413 -9.9413 -9.9324 -9.9324 -9.9012 -9.9012 -9.8923 -9.8923 -8.5642 -8.5642 -8.4652 -8.4652 -3.6058 -3.6058 -3.5248 -3.5248 -3.4096 -3.4096 -3.3758 -3.3758 -3.3466 -3.3466 -3.3127 -3.3127 3.0841 3.0841 4.5661 4.5661 7.2457 7.2457 8.4793 8.4793 k = 0.0000 0.0000 0.1972 ( 4920 PWs) bands (ev): -22.2831 -22.2831 -22.1748 -22.1748 -20.5303 -20.5303 -20.3980 -20.3980 -9.9394 -9.9394 -9.9305 -9.9305 -9.9032 -9.9032 -9.8943 -9.8943 -8.5586 -8.5586 -8.4692 -8.4692 -3.6054 -3.6054 -3.5322 -3.5322 -3.4065 -3.4065 -3.3727 -3.3727 -3.3497 -3.3497 -3.3158 -3.3158 3.1446 3.1446 4.4698 4.4698 7.3420 7.3420 8.4513 8.4513 k = 0.0000 0.0000 0.2112 ( 4932 PWs) bands (ev): -22.2773 -22.2773 -22.1814 -22.1814 -20.5224 -20.5224 -20.4052 -20.4052 -9.9373 -9.9373 -9.9284 -9.9284 -9.9053 -9.9053 -9.8964 -9.8964 -8.5528 -8.5528 -8.4736 -8.4736 -3.6046 -3.6046 -3.5396 -3.5396 -3.4034 -3.4034 -3.3695 -3.3695 -3.3530 -3.3530 -3.3190 -3.3190 3.2086 3.2086 4.3742 4.3742 7.4372 7.4372 8.4186 8.4186 k = 0.0000 0.0000 0.2253 ( 4938 PWs) bands (ev): -22.2713 -22.2713 -22.1881 -22.1881 -20.5142 -20.5142 -20.4127 -20.4127 -9.9352 -9.9352 -9.9263 -9.9263 -9.9074 -9.9074 -9.8985 -9.8985 -8.5469 -8.5469 -8.4782 -8.4782 -3.6034 -3.6034 -3.5469 -3.5469 -3.4001 -3.4001 -3.3662 -3.3662 -3.3565 -3.3565 -3.3224 -3.3224 3.2760 3.2760 4.2795 4.2795 7.5311 7.5311 8.3808 8.3808 k = 0.0000 0.0000 0.2394 ( 4950 PWs) bands (ev): -22.2650 -22.2650 -22.1951 -22.1951 -20.5058 -20.5058 -20.4204 -20.4204 -9.9330 -9.9330 -9.9241 -9.9241 -9.9097 -9.9097 -9.9008 -9.9008 -8.5409 -8.5409 -8.4831 -8.4831 -3.6016 -3.6016 -3.5540 -3.5540 -3.3967 -3.3967 -3.3627 -3.3627 -3.3600 -3.3600 -3.3259 -3.3259 3.3465 3.3465 4.1859 4.1859 7.6233 7.6233 8.3377 8.3377 k = 0.0000 0.0000 0.2535 ( 4962 PWs) bands (ev): -22.2585 -22.2585 -22.2022 -22.2022 -20.4973 -20.4973 -20.4285 -20.4285 -9.9308 -9.9308 -9.9219 -9.9219 -9.9120 -9.9120 -9.9030 -9.9030 -8.5348 -8.5348 -8.4882 -8.4882 -3.5992 -3.5992 -3.5608 -3.5608 -3.3932 -3.3932 -3.3636 -3.3636 -3.3592 -3.3592 -3.3295 -3.3295 3.4199 3.4199 4.0936 4.0936 7.7131 7.7131 8.2890 8.2890 k = 0.0000 0.0000 0.2676 ( 4950 PWs) bands (ev): -22.2518 -22.2518 -22.2093 -22.2093 -20.4886 -20.4886 -20.4367 -20.4367 -9.9285 -9.9285 -9.9196 -9.9196 -9.9143 -9.9143 -9.9053 -9.9053 -8.5287 -8.5287 -8.4935 -8.4935 -3.5963 -3.5963 -3.5673 -3.5673 -3.3896 -3.3896 -3.3673 -3.3673 -3.3555 -3.3555 -3.3331 -3.3331 3.4962 3.4962 4.0026 4.0026 7.8001 7.8001 8.2347 8.2347 k = 0.0000 0.0000 0.2817 ( 4950 PWs) bands (ev): -22.2449 -22.2449 -22.2165 -22.2165 -20.4799 -20.4799 -20.4451 -20.4451 -9.9261 -9.9261 -9.9172 -9.9172 -9.9166 -9.9166 -9.9077 -9.9077 -8.5226 -8.5226 -8.4990 -8.4990 -3.5929 -3.5929 -3.5734 -3.5734 -3.3859 -3.3859 -3.3710 -3.3710 -3.3518 -3.3518 -3.3368 -3.3368 3.5751 3.5751 3.9133 3.9133 7.8838 7.8838 8.1748 8.1748 k = 0.0000 0.0000 0.2957 ( 4950 PWs) bands (ev): -22.2379 -22.2379 -22.2237 -22.2237 -20.4711 -20.4711 -20.4537 -20.4537 -9.9238 -9.9238 -9.9190 -9.9190 -9.9149 -9.9149 -9.9101 -9.9101 -8.5165 -8.5165 -8.5047 -8.5047 -3.5888 -3.5888 -3.5790 -3.5790 -3.3822 -3.3822 -3.3747 -3.3747 -3.3481 -3.3481 -3.3406 -3.3406 3.6564 3.6564 3.8257 3.8257 7.9635 7.9635 8.1095 8.1095 k = 0.0000 0.0000 0.3098 ( 4962 PWs) bands (ev): -22.2309 -22.2309 -22.2309 -22.2309 -20.4624 -20.4624 -20.4624 -20.4624 -9.9214 -9.9214 -9.9214 -9.9214 -9.9125 -9.9125 -9.9125 -9.9125 -8.5106 -8.5106 -8.5106 -8.5106 -3.5842 -3.5842 -3.5842 -3.5842 -3.3785 -3.3785 -3.3785 -3.3785 -3.3443 -3.3443 -3.3443 -3.3443 3.7400 3.7400 3.7400 3.7400 8.0389 8.0389 8.0389 8.0389 k = 0.0000 0.0000 0.3098 ( 4962 PWs) bands (ev): -22.2309 -22.2309 -22.2309 -22.2309 -20.4624 -20.4624 -20.4624 -20.4624 -9.9214 -9.9214 -9.9214 -9.9214 -9.9125 -9.9125 -9.9125 -9.9125 -8.5106 -8.5106 -8.5106 -8.5106 -3.5842 -3.5842 -3.5842 -3.5842 -3.3785 -3.3785 -3.3785 -3.3785 -3.3443 -3.3443 -3.3443 -3.3443 3.7400 3.7400 3.7400 3.7400 8.0389 8.0389 8.0389 8.0389 k = 0.0122 0.0070 0.3098 ( 4950 PWs) bands (ev): -22.2307 -22.2307 -22.2307 -22.2307 -20.4626 -20.4626 -20.4626 -20.4626 -9.9214 -9.9214 -9.9214 -9.9214 -9.9125 -9.9125 -9.9125 -9.9125 -8.5106 -8.5106 -8.5105 -8.5105 -3.5852 -3.5852 -3.5837 -3.5837 -3.3791 -3.3791 -3.3776 -3.3776 -3.3442 -3.3442 -3.3442 -3.3442 3.7417 3.7417 3.7417 3.7417 8.0386 8.0386 8.0386 8.0386 k = 0.0244 0.0141 0.3098 ( 4954 PWs) bands (ev): -22.2301 -22.2301 -22.2301 -22.2301 -20.4634 -20.4634 -20.4634 -20.4634 -9.9216 -9.9216 -9.9215 -9.9215 -9.9126 -9.9126 -9.9126 -9.9126 -8.5105 -8.5105 -8.5104 -8.5104 -3.5867 -3.5867 -3.5836 -3.5836 -3.3795 -3.3795 -3.3764 -3.3764 -3.3438 -3.3438 -3.3438 -3.3438 3.7468 3.7468 3.7468 3.7468 8.0375 8.0375 8.0375 8.0375 k = 0.0366 0.0211 0.3098 ( 4950 PWs) bands (ev): -22.2292 -22.2292 -22.2292 -22.2292 -20.4646 -20.4646 -20.4646 -20.4646 -9.9218 -9.9218 -9.9218 -9.9218 -9.9128 -9.9128 -9.9128 -9.9128 -8.5105 -8.5105 -8.5103 -8.5103 -3.5886 -3.5886 -3.5840 -3.5840 -3.3796 -3.3796 -3.3750 -3.3750 -3.3432 -3.3432 -3.3431 -3.3431 3.7552 3.7552 3.7553 3.7553 8.0357 8.0357 8.0357 8.0357 k = 0.0488 0.0282 0.3098 ( 4956 PWs) bands (ev): -22.2279 -22.2279 -22.2279 -22.2279 -20.4662 -20.4662 -20.4662 -20.4662 -9.9221 -9.9221 -9.9221 -9.9221 -9.9130 -9.9130 -9.9130 -9.9130 -8.5103 -8.5103 -8.5102 -8.5102 -3.5909 -3.5909 -3.5850 -3.5850 -3.3794 -3.3794 -3.3734 -3.3734 -3.3423 -3.3423 -3.3422 -3.3422 3.7670 3.7670 3.7671 3.7671 8.0331 8.0331 8.0332 8.0332 k = 0.0610 0.0352 0.3098 ( 4960 PWs) bands (ev): -22.2262 -22.2262 -22.2262 -22.2262 -20.4684 -20.4684 -20.4684 -20.4684 -9.9226 -9.9226 -9.9225 -9.9225 -9.9132 -9.9132 -9.9132 -9.9132 -8.5102 -8.5102 -8.5100 -8.5100 -3.5937 -3.5937 -3.5864 -3.5864 -3.3789 -3.3789 -3.3716 -3.3716 -3.3411 -3.3411 -3.3410 -3.3410 3.7821 3.7821 3.7822 3.7822 8.0296 8.0296 8.0297 8.0297 k = 0.0732 0.0422 0.3098 ( 4958 PWs) bands (ev): -22.2242 -22.2242 -22.2242 -22.2242 -20.4710 -20.4710 -20.4710 -20.4710 -9.9232 -9.9232 -9.9231 -9.9231 -9.9134 -9.9134 -9.9134 -9.9134 -8.5100 -8.5100 -8.5098 -8.5098 -3.5967 -3.5967 -3.5882 -3.5882 -3.3781 -3.3781 -3.3696 -3.3696 -3.3397 -3.3397 -3.3396 -3.3396 3.8005 3.8005 3.8005 3.8005 8.0252 8.0252 8.0253 8.0253 k = 0.0854 0.0493 0.3098 ( 4956 PWs) bands (ev): -22.2218 -22.2218 -22.2218 -22.2218 -20.4741 -20.4741 -20.4740 -20.4740 -9.9239 -9.9239 -9.9239 -9.9239 -9.9136 -9.9136 -9.9136 -9.9136 -8.5098 -8.5098 -8.5095 -8.5095 -3.6001 -3.6001 -3.5905 -3.5905 -3.3771 -3.3771 -3.3675 -3.3675 -3.3381 -3.3381 -3.3380 -3.3380 3.8220 3.8220 3.8221 3.8221 8.0197 8.0197 8.0198 8.0198 k = 0.0976 0.0563 0.3098 ( 4952 PWs) bands (ev): -22.2191 -22.2191 -22.2191 -22.2191 -20.4775 -20.4775 -20.4775 -20.4775 -9.9249 -9.9249 -9.9249 -9.9249 -9.9137 -9.9137 -9.9137 -9.9137 -8.5096 -8.5096 -8.5092 -8.5092 -3.6038 -3.6038 -3.5932 -3.5932 -3.3757 -3.3757 -3.3651 -3.3651 -3.3364 -3.3364 -3.3361 -3.3361 3.8467 3.8467 3.8468 3.8468 8.0128 8.0128 8.0129 8.0129 k = 0.1098 0.0634 0.3098 ( 4952 PWs) bands (ev): -22.2160 -22.2160 -22.2160 -22.2160 -20.4814 -20.4814 -20.4814 -20.4814 -9.9261 -9.9261 -9.9261 -9.9261 -9.9137 -9.9137 -9.9137 -9.9137 -8.5093 -8.5093 -8.5089 -8.5089 -3.6076 -3.6076 -3.5963 -3.5963 -3.3742 -3.3742 -3.3627 -3.3627 -3.3344 -3.3344 -3.3340 -3.3340 3.8744 3.8744 3.8745 3.8745 8.0045 8.0045 8.0046 8.0046 k = 0.1220 0.0704 0.3098 ( 4950 PWs) bands (ev): -22.2127 -22.2127 -22.2127 -22.2127 -20.4857 -20.4857 -20.4857 -20.4857 -9.9275 -9.9275 -9.9274 -9.9274 -9.9136 -9.9136 -9.9136 -9.9136 -8.5090 -8.5090 -8.5086 -8.5086 -3.6117 -3.6117 -3.5997 -3.5997 -3.3724 -3.3724 -3.3601 -3.3601 -3.3322 -3.3322 -3.3317 -3.3317 3.9051 3.9051 3.9051 3.9051 7.9943 7.9943 7.9944 7.9944 k = 0.1341 0.0774 0.3098 ( 4946 PWs) bands (ev): -22.2090 -22.2090 -22.2090 -22.2090 -20.4904 -20.4904 -20.4904 -20.4904 -9.9290 -9.9290 -9.9290 -9.9290 -9.9135 -9.9135 -9.9134 -9.9134 -8.5087 -8.5087 -8.5083 -8.5083 -3.6160 -3.6160 -3.6034 -3.6034 -3.3703 -3.3703 -3.3574 -3.3574 -3.3299 -3.3299 -3.3292 -3.3292 3.9385 3.9385 3.9386 3.9386 7.9820 7.9820 7.9821 7.9821 k = 0.1463 0.0845 0.3098 ( 4944 PWs) bands (ev): -22.2051 -22.2051 -22.2051 -22.2051 -20.4954 -20.4954 -20.4954 -20.4954 -9.9307 -9.9307 -9.9307 -9.9307 -9.9133 -9.9133 -9.9132 -9.9132 -8.5084 -8.5084 -8.5080 -8.5080 -3.6204 -3.6204 -3.6074 -3.6074 -3.3681 -3.3681 -3.3546 -3.3546 -3.3274 -3.3274 -3.3266 -3.3266 3.9748 3.9748 3.9748 3.9748 7.9671 7.9671 7.9671 7.9671 k = 0.1585 0.0915 0.3098 ( 4944 PWs) bands (ev): -22.2009 -22.2009 -22.2009 -22.2009 -20.5007 -20.5007 -20.5007 -20.5007 -9.9325 -9.9325 -9.9325 -9.9325 -9.9130 -9.9130 -9.9130 -9.9130 -8.5081 -8.5081 -8.5076 -8.5076 -3.6249 -3.6249 -3.6116 -3.6116 -3.3657 -3.3657 -3.3517 -3.3517 -3.3247 -3.3247 -3.3238 -3.3238 4.0136 4.0136 4.0137 4.0137 7.9491 7.9491 7.9491 7.9491 k = 0.1707 0.0986 0.3098 ( 4952 PWs) bands (ev): -22.1965 -22.1965 -22.1965 -22.1965 -20.5064 -20.5064 -20.5064 -20.5064 -9.9345 -9.9345 -9.9345 -9.9345 -9.9127 -9.9127 -9.9127 -9.9127 -8.5079 -8.5079 -8.5073 -8.5073 -3.6294 -3.6294 -3.6159 -3.6159 -3.3631 -3.3631 -3.3488 -3.3488 -3.3220 -3.3220 -3.3208 -3.3208 4.0550 4.0550 4.0550 4.0550 7.9273 7.9273 7.9273 7.9273 k = 0.1829 0.1056 0.3098 ( 4950 PWs) bands (ev): -22.1919 -22.1919 -22.1919 -22.1919 -20.5123 -20.5123 -20.5123 -20.5123 -9.9366 -9.9366 -9.9366 -9.9366 -9.9124 -9.9124 -9.9123 -9.9123 -8.5076 -8.5076 -8.5070 -8.5070 -3.6340 -3.6340 -3.6203 -3.6203 -3.3604 -3.3604 -3.3458 -3.3458 -3.3191 -3.3191 -3.3178 -3.3178 4.0987 4.0987 4.0987 4.0987 7.9011 7.9011 7.9012 7.9012 k = 0.1951 0.1127 0.3098 ( 4948 PWs) bands (ev): -22.1870 -22.1870 -22.1870 -22.1870 -20.5184 -20.5184 -20.5184 -20.5184 -9.9387 -9.9387 -9.9387 -9.9387 -9.9120 -9.9120 -9.9120 -9.9120 -8.5073 -8.5073 -8.5067 -8.5067 -3.6385 -3.6385 -3.6249 -3.6249 -3.3576 -3.3576 -3.3428 -3.3428 -3.3160 -3.3160 -3.3146 -3.3146 4.1447 4.1447 4.1447 4.1447 7.8699 7.8699 7.8701 7.8701 k = 0.2073 0.1197 0.3098 ( 4944 PWs) bands (ev): -22.1820 -22.1820 -22.1820 -22.1820 -20.5248 -20.5248 -20.5248 -20.5248 -9.9410 -9.9410 -9.9410 -9.9410 -9.9116 -9.9116 -9.9115 -9.9115 -8.5070 -8.5070 -8.5065 -8.5065 -3.6430 -3.6430 -3.6295 -3.6295 -3.3547 -3.3547 -3.3399 -3.3399 -3.3129 -3.3129 -3.3113 -3.3113 4.1927 4.1927 4.1928 4.1928 7.8331 7.8331 7.8332 7.8332 k = 0.2195 0.1267 0.3098 ( 4948 PWs) bands (ev): -22.1769 -22.1769 -22.1769 -22.1769 -20.5313 -20.5313 -20.5313 -20.5313 -9.9433 -9.9433 -9.9433 -9.9433 -9.9112 -9.9112 -9.9111 -9.9111 -8.5068 -8.5068 -8.5062 -8.5062 -3.6475 -3.6475 -3.6341 -3.6341 -3.3517 -3.3517 -3.3369 -3.3369 -3.3097 -3.3097 -3.3080 -3.3080 4.2428 4.2428 4.2428 4.2428 7.7901 7.7901 7.7903 7.7903 k = 0.2317 0.1338 0.3098 ( 4944 PWs) bands (ev): -22.1716 -22.1716 -22.1716 -22.1716 -20.5380 -20.5380 -20.5379 -20.5379 -9.9456 -9.9456 -9.9456 -9.9456 -9.9107 -9.9107 -9.9107 -9.9107 -8.5066 -8.5066 -8.5060 -8.5060 -3.6518 -3.6518 -3.6386 -3.6386 -3.3486 -3.3486 -3.3340 -3.3340 -3.3065 -3.3065 -3.3046 -3.3046 4.2947 4.2947 4.2947 4.2947 7.7407 7.7407 7.7410 7.7410 k = 0.2439 0.1408 0.3098 ( 4952 PWs) bands (ev): -22.1663 -22.1663 -22.1662 -22.1662 -20.5447 -20.5447 -20.5447 -20.5447 -9.9480 -9.9480 -9.9480 -9.9480 -9.9103 -9.9103 -9.9102 -9.9102 -8.5064 -8.5064 -8.5058 -8.5058 -3.6560 -3.6560 -3.6431 -3.6431 -3.3455 -3.3455 -3.3311 -3.3311 -3.3031 -3.3031 -3.3013 -3.3013 4.3482 4.3482 4.3483 4.3483 7.6852 7.6852 7.6855 7.6855 k = 0.2561 0.1479 0.3098 ( 4948 PWs) bands (ev): -22.1608 -22.1608 -22.1608 -22.1608 -20.5516 -20.5516 -20.5515 -20.5515 -9.9504 -9.9504 -9.9504 -9.9504 -9.9098 -9.9098 -9.9097 -9.9097 -8.5062 -8.5062 -8.5056 -8.5056 -3.6601 -3.6601 -3.6476 -3.6476 -3.3424 -3.3424 -3.3283 -3.3283 -3.2998 -3.2998 -3.2978 -3.2978 4.4033 4.4033 4.4034 4.4034 7.6239 7.6239 7.6242 7.6242 k = 0.2683 0.1549 0.3098 ( 4928 PWs) bands (ev): -22.1554 -22.1554 -22.1554 -22.1554 -20.5584 -20.5584 -20.5584 -20.5584 -9.9527 -9.9527 -9.9527 -9.9527 -9.9093 -9.9093 -9.9092 -9.9092 -8.5060 -8.5060 -8.5054 -8.5054 -3.6640 -3.6640 -3.6519 -3.6519 -3.3393 -3.3393 -3.3256 -3.3256 -3.2964 -3.2964 -3.2944 -3.2944 4.4598 4.4598 4.4599 4.4599 7.5577 7.5577 7.5580 7.5580 k = 0.2805 0.1619 0.3098 ( 4936 PWs) bands (ev): -22.1499 -22.1499 -22.1499 -22.1499 -20.5652 -20.5652 -20.5652 -20.5652 -9.9551 -9.9551 -9.9551 -9.9551 -9.9088 -9.9088 -9.9087 -9.9087 -8.5059 -8.5059 -8.5053 -8.5053 -3.6678 -3.6678 -3.6561 -3.6561 -3.3363 -3.3363 -3.3230 -3.3230 -3.2930 -3.2930 -3.2911 -3.2911 4.5176 4.5176 4.5177 4.5177 7.4874 7.4874 7.4878 7.4878 k = 0.2927 0.1690 0.3098 ( 4932 PWs) bands (ev): -22.1445 -22.1445 -22.1445 -22.1445 -20.5720 -20.5720 -20.5720 -20.5720 -9.9574 -9.9574 -9.9574 -9.9574 -9.9083 -9.9083 -9.9082 -9.9082 -8.5058 -8.5058 -8.5052 -8.5052 -3.6714 -3.6714 -3.6601 -3.6601 -3.3332 -3.3332 -3.3204 -3.3204 -3.2897 -3.2897 -3.2877 -3.2877 4.5764 4.5764 4.5765 4.5765 7.4140 7.4140 7.4143 7.4143 k = 0.3049 0.1760 0.3098 ( 4928 PWs) bands (ev): -22.1392 -22.1392 -22.1392 -22.1392 -20.5787 -20.5787 -20.5787 -20.5787 -9.9596 -9.9596 -9.9596 -9.9596 -9.9078 -9.9078 -9.9077 -9.9077 -8.5057 -8.5057 -8.5052 -8.5052 -3.6747 -3.6747 -3.6640 -3.6640 -3.3302 -3.3302 -3.3180 -3.3180 -3.2864 -3.2864 -3.2845 -3.2845 4.6361 4.6361 4.6362 4.6362 7.3383 7.3383 7.3386 7.3386 k = 0.3171 0.1831 0.3098 ( 4924 PWs) bands (ev): -22.1339 -22.1339 -22.1339 -22.1339 -20.5852 -20.5852 -20.5852 -20.5852 -9.9618 -9.9618 -9.9618 -9.9618 -9.9073 -9.9073 -9.9072 -9.9072 -8.5057 -8.5057 -8.5051 -8.5051 -3.6779 -3.6779 -3.6677 -3.6677 -3.3273 -3.3273 -3.3156 -3.3156 -3.2831 -3.2831 -3.2813 -3.2813 4.6965 4.6965 4.6967 4.6967 7.2612 7.2612 7.2615 7.2615 k = 0.3293 0.1901 0.3098 ( 4922 PWs) bands (ev): -22.1288 -22.1288 -22.1288 -22.1288 -20.5916 -20.5916 -20.5916 -20.5916 -9.9640 -9.9640 -9.9640 -9.9640 -9.9068 -9.9068 -9.9068 -9.9068 -8.5056 -8.5056 -8.5051 -8.5051 -3.6808 -3.6808 -3.6712 -3.6712 -3.3245 -3.3245 -3.3135 -3.3135 -3.2800 -3.2800 -3.2782 -3.2782 4.7574 4.7574 4.7576 4.7576 7.1834 7.1834 7.1838 7.1838 k = 0.3415 0.1971 0.3098 ( 4922 PWs) bands (ev): -22.1239 -22.1239 -22.1239 -22.1239 -20.5977 -20.5977 -20.5977 -20.5977 -9.9660 -9.9660 -9.9660 -9.9660 -9.9064 -9.9064 -9.9063 -9.9063 -8.5056 -8.5056 -8.5051 -8.5051 -3.6836 -3.6836 -3.6746 -3.6746 -3.3217 -3.3217 -3.3114 -3.3114 -3.2769 -3.2769 -3.2753 -3.2753 4.8187 4.8187 4.8189 4.8189 7.1056 7.1056 7.1059 7.1059 k = 0.3537 0.2042 0.3098 ( 4926 PWs) bands (ev): -22.1192 -22.1192 -22.1192 -22.1192 -20.6036 -20.6036 -20.6036 -20.6036 -9.9680 -9.9680 -9.9680 -9.9680 -9.9059 -9.9059 -9.9059 -9.9059 -8.5056 -8.5056 -8.5051 -8.5051 -3.6861 -3.6861 -3.6777 -3.6777 -3.3191 -3.3191 -3.3095 -3.3095 -3.2740 -3.2740 -3.2725 -3.2725 4.8800 4.8800 4.8802 4.8802 7.0283 7.0283 7.0286 7.0286 k = 0.3659 0.2112 0.3098 ( 4912 PWs) bands (ev): -22.1147 -22.1147 -22.1147 -22.1147 -20.6092 -20.6092 -20.6091 -20.6091 -9.9698 -9.9698 -9.9698 -9.9698 -9.9055 -9.9055 -9.9054 -9.9054 -8.5056 -8.5056 -8.5052 -8.5052 -3.6883 -3.6883 -3.6806 -3.6806 -3.3166 -3.3166 -3.3077 -3.3077 -3.2713 -3.2713 -3.2698 -3.2698 4.9410 4.9410 4.9413 4.9413 6.9521 6.9521 6.9523 6.9523 k = 0.3780 0.2183 0.3098 ( 4914 PWs) bands (ev): -22.1104 -22.1104 -22.1104 -22.1104 -20.6144 -20.6144 -20.6144 -20.6144 -9.9715 -9.9715 -9.9715 -9.9715 -9.9051 -9.9051 -9.9051 -9.9051 -8.5056 -8.5056 -8.5052 -8.5052 -3.6903 -3.6903 -3.6833 -3.6833 -3.3142 -3.3142 -3.3061 -3.3061 -3.2687 -3.2687 -3.2674 -3.2674 5.0015 5.0015 5.0018 5.0018 6.8774 6.8774 6.8776 6.8776 k = 0.3902 0.2253 0.3098 ( 4910 PWs) bands (ev): -22.1065 -22.1065 -22.1065 -22.1065 -20.6192 -20.6192 -20.6192 -20.6192 -9.9731 -9.9731 -9.9731 -9.9731 -9.9047 -9.9047 -9.9047 -9.9047 -8.5057 -8.5057 -8.5053 -8.5053 -3.6921 -3.6921 -3.6857 -3.6857 -3.3120 -3.3120 -3.3046 -3.3046 -3.2663 -3.2663 -3.2651 -3.2651 5.0611 5.0611 5.0613 5.0613 6.8049 6.8049 6.8050 6.8050 k = 0.4024 0.2323 0.3098 ( 4906 PWs) bands (ev): -22.1029 -22.1029 -22.1029 -22.1029 -20.6237 -20.6237 -20.6237 -20.6237 -9.9745 -9.9745 -9.9745 -9.9745 -9.9044 -9.9044 -9.9043 -9.9043 -8.5057 -8.5057 -8.5054 -8.5054 -3.6937 -3.6937 -3.6880 -3.6880 -3.3099 -3.3099 -3.3034 -3.3034 -3.2641 -3.2641 -3.2630 -3.2630 5.1191 5.1191 5.1194 5.1194 6.7351 6.7351 6.7352 6.7352 k = 0.4146 0.2394 0.3098 ( 4906 PWs) bands (ev): -22.0997 -22.0997 -22.0997 -22.0997 -20.6277 -20.6277 -20.6277 -20.6277 -9.9758 -9.9758 -9.9758 -9.9758 -9.9041 -9.9041 -9.9040 -9.9040 -8.5057 -8.5057 -8.5054 -8.5054 -3.6950 -3.6950 -3.6900 -3.6900 -3.3080 -3.3080 -3.3023 -3.3023 -3.2622 -3.2622 -3.2612 -3.2612 5.1750 5.1750 5.1752 5.1752 6.6688 6.6688 6.6688 6.6688 k = 0.4268 0.2464 0.3098 ( 4902 PWs) bands (ev): -22.0968 -22.0968 -22.0968 -22.0968 -20.6312 -20.6312 -20.6312 -20.6312 -9.9769 -9.9769 -9.9769 -9.9769 -9.9038 -9.9038 -9.9038 -9.9038 -8.5058 -8.5058 -8.5055 -8.5055 -3.6961 -3.6961 -3.6918 -3.6918 -3.3063 -3.3063 -3.3014 -3.3014 -3.2604 -3.2604 -3.2596 -3.2596 5.2279 5.2279 5.2281 5.2281 6.6068 6.6068 6.6068 6.6068 k = 0.4390 0.2535 0.3098 ( 4906 PWs) bands (ev): -22.0943 -22.0943 -22.0943 -22.0943 -20.6343 -20.6343 -20.6343 -20.6343 -9.9779 -9.9779 -9.9779 -9.9779 -9.9036 -9.9036 -9.9035 -9.9035 -8.5058 -8.5058 -8.5056 -8.5056 -3.6970 -3.6970 -3.6934 -3.6934 -3.3048 -3.3048 -3.3006 -3.3006 -3.2589 -3.2589 -3.2582 -3.2582 5.2768 5.2768 5.2770 5.2770 6.5502 6.5502 6.5502 6.5502 k = 0.4512 0.2605 0.3098 ( 4910 PWs) bands (ev): -22.0923 -22.0923 -22.0923 -22.0923 -20.6368 -20.6368 -20.6368 -20.6368 -9.9787 -9.9787 -9.9787 -9.9787 -9.9034 -9.9034 -9.9034 -9.9034 -8.5058 -8.5058 -8.5057 -8.5057 -3.6977 -3.6977 -3.6948 -3.6948 -3.3035 -3.3035 -3.3001 -3.3001 -3.2576 -3.2576 -3.2571 -3.2571 5.3203 5.3203 5.3205 5.3205 6.5003 6.5003 6.5003 6.5003 k = 0.4634 0.2676 0.3098 ( 4918 PWs) bands (ev): -22.0907 -22.0907 -22.0907 -22.0907 -20.6388 -20.6388 -20.6388 -20.6388 -9.9794 -9.9794 -9.9794 -9.9794 -9.9032 -9.9032 -9.9032 -9.9032 -8.5059 -8.5059 -8.5057 -8.5057 -3.6981 -3.6981 -3.6959 -3.6959 -3.3023 -3.3023 -3.2998 -3.2998 -3.2566 -3.2566 -3.2562 -3.2562 5.3569 5.3569 5.3571 5.3571 6.4587 6.4587 6.4587 6.4587 k = 0.4756 0.2746 0.3098 ( 4926 PWs) bands (ev): -22.0895 -22.0895 -22.0895 -22.0895 -20.6402 -20.6402 -20.6402 -20.6402 -9.9798 -9.9798 -9.9798 -9.9798 -9.9031 -9.9031 -9.9031 -9.9031 -8.5059 -8.5059 -8.5058 -8.5058 -3.6983 -3.6983 -3.6968 -3.6968 -3.3014 -3.3014 -3.2997 -3.2997 -3.2559 -3.2559 -3.2556 -3.2556 5.3849 5.3849 5.3850 5.3850 6.4272 6.4272 6.4273 6.4273 k = 0.4878 0.2816 0.3098 ( 4934 PWs) bands (ev): -22.0888 -22.0888 -22.0888 -22.0888 -20.6411 -20.6411 -20.6411 -20.6411 -9.9801 -9.9801 -9.9801 -9.9801 -9.9031 -9.9031 -9.9031 -9.9031 -8.5059 -8.5059 -8.5058 -8.5058 -3.6983 -3.6983 -3.6975 -3.6975 -3.3007 -3.3007 -3.2998 -3.2998 -3.2554 -3.2554 -3.2553 -3.2553 5.4025 5.4025 5.4026 5.4026 6.4075 6.4075 6.4075 6.4075 k = 0.5000 0.2887 0.3098 ( 4932 PWs) bands (ev): -22.0886 -22.0886 -22.0886 -22.0886 -20.6414 -20.6414 -20.6414 -20.6414 -9.9802 -9.9802 -9.9802 -9.9802 -9.9031 -9.9031 -9.9031 -9.9031 -8.5059 -8.5059 -8.5059 -8.5059 -3.6980 -3.6980 -3.6980 -3.6980 -3.3001 -3.3001 -3.3001 -3.3001 -3.2552 -3.2552 -3.2552 -3.2552 5.4086 5.4086 5.4086 5.4086 6.4008 6.4008 6.4008 6.4008 k = 0.5000 0.2887 0.3098 ( 4932 PWs) bands (ev): -22.0886 -22.0886 -22.0886 -22.0886 -20.6414 -20.6414 -20.6414 -20.6414 -9.9802 -9.9802 -9.9802 -9.9802 -9.9031 -9.9031 -9.9031 -9.9031 -8.5059 -8.5059 -8.5059 -8.5059 -3.6980 -3.6980 -3.6980 -3.6980 -3.3001 -3.3001 -3.3001 -3.3001 -3.2552 -3.2552 -3.2552 -3.2552 5.4086 5.4086 5.4086 5.4086 6.4008 6.4008 6.4008 6.4008 k = 0.4931 0.3007 0.3098 ( 4932 PWs) bands (ev): -22.0885 -22.0885 -22.0885 -22.0885 -20.6414 -20.6414 -20.6414 -20.6414 -9.9813 -9.9813 -9.9800 -9.9800 -9.9033 -9.9033 -9.9019 -9.9019 -8.5059 -8.5059 -8.5058 -8.5058 -3.6986 -3.6986 -3.6973 -3.6973 -3.3008 -3.3008 -3.2995 -3.2995 -3.2558 -3.2558 -3.2547 -3.2547 5.4091 5.4091 5.4092 5.4092 6.4014 6.4014 6.4015 6.4015 k = 0.4861 0.3127 0.3098 ( 4918 PWs) bands (ev): -22.0883 -22.0883 -22.0883 -22.0883 -20.6417 -20.6417 -20.6417 -20.6417 -9.9834 -9.9834 -9.9808 -9.9808 -9.9026 -9.9026 -9.8999 -9.8999 -8.5059 -8.5059 -8.5058 -8.5058 -3.6990 -3.6990 -3.6964 -3.6964 -3.3015 -3.3015 -3.2988 -3.2988 -3.2564 -3.2564 -3.2542 -3.2542 5.4107 5.4107 5.4109 5.4109 6.4034 6.4034 6.4035 6.4035 k = 0.4792 0.3248 0.3098 ( 4910 PWs) bands (ev): -22.0879 -22.0879 -22.0879 -22.0879 -20.6421 -20.6421 -20.6421 -20.6421 -9.9861 -9.9861 -9.9826 -9.9826 -9.9010 -9.9010 -9.8972 -9.8972 -8.5059 -8.5059 -8.5058 -8.5058 -3.6992 -3.6992 -3.6954 -3.6954 -3.3022 -3.3022 -3.2981 -3.2981 -3.2570 -3.2570 -3.2538 -3.2538 5.4134 5.4134 5.4138 5.4138 6.4067 6.4067 6.4069 6.4069 k = 0.4722 0.3368 0.3098 ( 4910 PWs) bands (ev): -22.0874 -22.0874 -22.0874 -22.0874 -20.6428 -20.6428 -20.6428 -20.6428 -9.9895 -9.9895 -9.9851 -9.9851 -9.8986 -9.8986 -9.8939 -9.8939 -8.5059 -8.5059 -8.5058 -8.5058 -3.6993 -3.6993 -3.6942 -3.6942 -3.3029 -3.3029 -3.2975 -3.2975 -3.2577 -3.2577 -3.2535 -3.2535 5.4172 5.4172 5.4177 5.4177 6.4112 6.4112 6.4115 6.4115 k = 0.4653 0.3488 0.3098 ( 4910 PWs) bands (ev): -22.0868 -22.0868 -22.0868 -22.0868 -20.6436 -20.6436 -20.6436 -20.6436 -9.9933 -9.9933 -9.9882 -9.9882 -9.8957 -9.8957 -9.8903 -9.8903 -8.5059 -8.5059 -8.5057 -8.5057 -3.6993 -3.6993 -3.6929 -3.6929 -3.3035 -3.3035 -3.2969 -3.2969 -3.2584 -3.2584 -3.2532 -3.2532 5.4220 5.4220 5.4226 5.4226 6.4170 6.4170 6.4173 6.4173 k = 0.4583 0.3608 0.3098 ( 4910 PWs) bands (ev): -22.0860 -22.0860 -22.0860 -22.0860 -20.6445 -20.6445 -20.6445 -20.6445 -9.9974 -9.9974 -9.9918 -9.9918 -9.8924 -9.8924 -9.8864 -9.8864 -8.5059 -8.5059 -8.5057 -8.5057 -3.6991 -3.6991 -3.6915 -3.6915 -3.3041 -3.3041 -3.2963 -3.2963 -3.2591 -3.2591 -3.2529 -3.2529 5.4279 5.4279 5.4286 5.4286 6.4239 6.4239 6.4243 6.4243 k = 0.4514 0.3729 0.3098 ( 4906 PWs) bands (ev): -22.0851 -22.0851 -22.0851 -22.0851 -20.6456 -20.6456 -20.6456 -20.6456 -10.0017 -10.0017 -9.9956 -9.9956 -9.8889 -9.8889 -9.8823 -9.8823 -8.5059 -8.5059 -8.5057 -8.5057 -3.6988 -3.6988 -3.6901 -3.6901 -3.3047 -3.3047 -3.2958 -3.2958 -3.2598 -3.2598 -3.2528 -3.2528 5.4348 5.4348 5.4357 5.4357 6.4318 6.4318 6.4323 6.4323 k = 0.4444 0.3849 0.3098 ( 4908 PWs) bands (ev): -22.0841 -22.0841 -22.0841 -22.0841 -20.6468 -20.6468 -20.6468 -20.6468 -10.0060 -10.0060 -9.9996 -9.9996 -9.8852 -9.8852 -9.8783 -9.8783 -8.5059 -8.5059 -8.5057 -8.5057 -3.6984 -3.6984 -3.6885 -3.6885 -3.3052 -3.3052 -3.2953 -3.2953 -3.2605 -3.2605 -3.2527 -3.2527 5.4427 5.4427 5.4437 5.4437 6.4407 6.4407 6.4414 6.4414 k = 0.4375 0.3969 0.3098 ( 4912 PWs) bands (ev): -22.0830 -22.0830 -22.0830 -22.0830 -20.6481 -20.6481 -20.6481 -20.6481 -10.0104 -10.0104 -10.0038 -10.0038 -9.8814 -9.8814 -9.8742 -9.8742 -8.5059 -8.5059 -8.5057 -8.5057 -3.6980 -3.6980 -3.6870 -3.6870 -3.3056 -3.3056 -3.2948 -3.2948 -3.2612 -3.2612 -3.2527 -3.2527 5.4515 5.4515 5.4526 5.4526 6.4505 6.4505 6.4512 6.4512 k = 0.4306 0.4090 0.3098 ( 4916 PWs) bands (ev): -22.0819 -22.0819 -22.0818 -22.0818 -20.6496 -20.6496 -20.6495 -20.6495 -10.0146 -10.0146 -10.0079 -10.0079 -9.8777 -9.8777 -9.8703 -9.8703 -8.5059 -8.5059 -8.5056 -8.5056 -3.6974 -3.6974 -3.6854 -3.6854 -3.3059 -3.3059 -3.2943 -3.2943 -3.2618 -3.2618 -3.2527 -3.2527 5.4612 5.4612 5.4624 5.4624 6.4609 6.4609 6.4617 6.4617 k = 0.4236 0.4210 0.3098 ( 4908 PWs) bands (ev): -22.0806 -22.0806 -22.0806 -22.0806 -20.6510 -20.6510 -20.6510 -20.6510 -10.0188 -10.0188 -10.0119 -10.0119 -9.8741 -9.8741 -9.8664 -9.8664 -8.5059 -8.5059 -8.5056 -8.5056 -3.6968 -3.6968 -3.6838 -3.6838 -3.3061 -3.3061 -3.2939 -3.2939 -3.2624 -3.2624 -3.2528 -3.2528 5.4718 5.4718 5.4731 5.4731 6.4717 6.4717 6.4727 6.4727 k = 0.4167 0.4330 0.3098 ( 4906 PWs) bands (ev): -22.0794 -22.0794 -22.0794 -22.0794 -20.6526 -20.6526 -20.6526 -20.6526 -10.0228 -10.0228 -10.0158 -10.0158 -9.8706 -9.8706 -9.8628 -9.8628 -8.5058 -8.5058 -8.5056 -8.5056 -3.6962 -3.6962 -3.6823 -3.6823 -3.3062 -3.3062 -3.2935 -3.2935 -3.2630 -3.2630 -3.2529 -3.2529 5.4830 5.4830 5.4845 5.4845 6.4829 6.4829 6.4840 6.4840 k = 0.4097 0.4450 0.3098 ( 4906 PWs) bands (ev): -22.0781 -22.0781 -22.0781 -22.0781 -20.6541 -20.6541 -20.6541 -20.6541 -10.0266 -10.0266 -10.0195 -10.0195 -9.8673 -9.8673 -9.8594 -9.8594 -8.5058 -8.5058 -8.5056 -8.5056 -3.6955 -3.6955 -3.6808 -3.6808 -3.3062 -3.3062 -3.2932 -3.2932 -3.2635 -3.2635 -3.2531 -3.2531 5.4949 5.4949 5.4965 5.4965 6.4941 6.4941 6.4953 6.4953 k = 0.4028 0.4571 0.3098 ( 4904 PWs) bands (ev): -22.0768 -22.0768 -22.0768 -22.0768 -20.6557 -20.6557 -20.6557 -20.6557 -10.0301 -10.0301 -10.0230 -10.0230 -9.8642 -9.8642 -9.8562 -9.8562 -8.5059 -8.5059 -8.5056 -8.5056 -3.6949 -3.6949 -3.6794 -3.6794 -3.3061 -3.3061 -3.2929 -3.2929 -3.2640 -3.2640 -3.2534 -3.2534 5.5073 5.5073 5.5090 5.5090 6.5050 6.5050 6.5064 6.5064 k = 0.3958 0.4691 0.3098 ( 4902 PWs) bands (ev): -22.0755 -22.0755 -22.0755 -22.0755 -20.6573 -20.6573 -20.6573 -20.6573 -10.0334 -10.0334 -10.0262 -10.0262 -9.8614 -9.8614 -9.8533 -9.8533 -8.5059 -8.5059 -8.5056 -8.5056 -3.6943 -3.6943 -3.6781 -3.6781 -3.3058 -3.3058 -3.2927 -3.2927 -3.2643 -3.2643 -3.2537 -3.2537 5.5201 5.5201 5.5219 5.5219 6.5155 6.5155 6.5170 6.5170 k = 0.3889 0.4811 0.3098 ( 4910 PWs) bands (ev): -22.0743 -22.0743 -22.0743 -22.0743 -20.6588 -20.6588 -20.6588 -20.6588 -10.0364 -10.0364 -10.0291 -10.0291 -9.8588 -9.8588 -9.8506 -9.8506 -8.5059 -8.5059 -8.5056 -8.5056 -3.6937 -3.6937 -3.6769 -3.6769 -3.3055 -3.3055 -3.2925 -3.2925 -3.2647 -3.2647 -3.2540 -3.2540 5.5331 5.5331 5.5350 5.5350 6.5250 6.5250 6.5268 6.5268 k = 0.3819 0.4932 0.3098 ( 4910 PWs) bands (ev): -22.0731 -22.0731 -22.0731 -22.0731 -20.6602 -20.6602 -20.6602 -20.6602 -10.0391 -10.0391 -10.0318 -10.0318 -9.8565 -9.8565 -9.8483 -9.8483 -8.5059 -8.5059 -8.5056 -8.5056 -3.6932 -3.6932 -3.6758 -3.6758 -3.3050 -3.3050 -3.2924 -3.2924 -3.2649 -3.2649 -3.2544 -3.2544 5.5460 5.5460 5.5481 5.5481 6.5335 6.5335 6.5354 6.5354 k = 0.3750 0.5052 0.3098 ( 4906 PWs) bands (ev): -22.0720 -22.0720 -22.0720 -22.0720 -20.6615 -20.6615 -20.6615 -20.6615 -10.0414 -10.0414 -10.0341 -10.0341 -9.8545 -9.8545 -9.8462 -9.8462 -8.5059 -8.5059 -8.5056 -8.5056 -3.6927 -3.6927 -3.6749 -3.6749 -3.3045 -3.3045 -3.2923 -3.2923 -3.2650 -3.2650 -3.2547 -3.2547 5.5587 5.5587 5.5609 5.5609 6.5405 6.5405 6.5426 6.5426 k = 0.3681 0.5172 0.3098 ( 4914 PWs) bands (ev): -22.0710 -22.0710 -22.0710 -22.0710 -20.6627 -20.6627 -20.6627 -20.6627 -10.0434 -10.0434 -10.0361 -10.0361 -9.8529 -9.8529 -9.8445 -9.8445 -8.5059 -8.5059 -8.5056 -8.5056 -3.6924 -3.6924 -3.6741 -3.6741 -3.3039 -3.3039 -3.2923 -3.2923 -3.2651 -3.2651 -3.2551 -3.2551 5.5707 5.5707 5.5731 5.5731 6.5459 6.5459 6.5482 6.5482 k = 0.3611 0.5292 0.3098 ( 4922 PWs) bands (ev): -22.0702 -22.0702 -22.0702 -22.0702 -20.6638 -20.6638 -20.6638 -20.6638 -10.0451 -10.0451 -10.0377 -10.0377 -9.8515 -9.8515 -9.8431 -9.8431 -8.5059 -8.5059 -8.5056 -8.5056 -3.6921 -3.6921 -3.6735 -3.6735 -3.3033 -3.3033 -3.2924 -3.2924 -3.2651 -3.2651 -3.2554 -3.2554 5.5818 5.5818 5.5842 5.5842 6.5495 6.5495 6.5520 6.5520 k = 0.3542 0.5413 0.3098 ( 4926 PWs) bands (ev): -22.0695 -22.0695 -22.0695 -22.0695 -20.6646 -20.6646 -20.6646 -20.6646 -10.0464 -10.0464 -10.0390 -10.0390 -9.8504 -9.8504 -9.8420 -9.8420 -8.5059 -8.5059 -8.5056 -8.5056 -3.6918 -3.6918 -3.6730 -3.6730 -3.3027 -3.3027 -3.2925 -3.2925 -3.2650 -3.2650 -3.2557 -3.2557 5.5914 5.5914 5.5940 5.5940 6.5515 6.5515 6.5541 6.5541 k = 0.3472 0.5533 0.3098 ( 4926 PWs) bands (ev): -22.0690 -22.0690 -22.0690 -22.0690 -20.6653 -20.6653 -20.6652 -20.6652 -10.0473 -10.0473 -10.0399 -10.0399 -9.8496 -9.8496 -9.8412 -9.8412 -8.5059 -8.5059 -8.5056 -8.5056 -3.6916 -3.6916 -3.6727 -3.6727 -3.3023 -3.3023 -3.2926 -3.2926 -3.2649 -3.2649 -3.2559 -3.2559 5.5991 5.5991 5.6017 5.6017 6.5521 6.5521 6.5548 6.5548 k = 0.3403 0.5653 0.3098 ( 4920 PWs) bands (ev): -22.0686 -22.0686 -22.0686 -22.0686 -20.6657 -20.6657 -20.6656 -20.6656 -10.0478 -10.0478 -10.0405 -10.0405 -9.8492 -9.8492 -9.8408 -9.8408 -8.5059 -8.5059 -8.5056 -8.5056 -3.6916 -3.6916 -3.6725 -3.6725 -3.3019 -3.3019 -3.2927 -3.2927 -3.2649 -3.2649 -3.2560 -3.2560 5.6042 5.6042 5.6068 5.6068 6.5519 6.5519 6.5547 6.5547 k = 0.3333 0.5774 0.3098 ( 4920 PWs) bands (ev): -22.0685 -22.0685 -22.0685 -22.0685 -20.6658 -20.6658 -20.6658 -20.6658 -10.0480 -10.0480 -10.0407 -10.0407 -9.8490 -9.8490 -9.8406 -9.8406 -8.5059 -8.5059 -8.5056 -8.5056 -3.6915 -3.6915 -3.6725 -3.6725 -3.3018 -3.3018 -3.2928 -3.2928 -3.2648 -3.2648 -3.2561 -3.2561 5.6060 5.6060 5.6086 5.6086 6.5516 6.5516 6.5544 6.5544 k = 0.3333 0.5774 0.3098 ( 4920 PWs) bands (ev): -22.0685 -22.0685 -22.0685 -22.0685 -20.6658 -20.6658 -20.6658 -20.6658 -10.0480 -10.0480 -10.0407 -10.0407 -9.8490 -9.8490 -9.8406 -9.8406 -8.5059 -8.5059 -8.5056 -8.5056 -3.6915 -3.6915 -3.6725 -3.6725 -3.3018 -3.3018 -3.2928 -3.2928 -3.2648 -3.2648 -3.2561 -3.2561 5.6060 5.6060 5.6086 5.6086 6.5516 6.5516 6.5544 6.5544 k = 0.3264 0.5653 0.3098 ( 4920 PWs) bands (ev): -22.0686 -22.0686 -22.0686 -22.0686 -20.6657 -20.6657 -20.6656 -20.6656 -10.0478 -10.0478 -10.0405 -10.0405 -9.8492 -9.8492 -9.8408 -9.8408 -8.5059 -8.5059 -8.5056 -8.5056 -3.6916 -3.6916 -3.6725 -3.6725 -3.3019 -3.3019 -3.2927 -3.2927 -3.2649 -3.2649 -3.2560 -3.2560 5.6039 5.6039 5.6066 5.6066 6.5522 6.5522 6.5550 6.5550 k = 0.3194 0.5533 0.3098 ( 4936 PWs) bands (ev): -22.0690 -22.0690 -22.0690 -22.0690 -20.6652 -20.6652 -20.6652 -20.6652 -10.0473 -10.0473 -10.0400 -10.0400 -9.8496 -9.8496 -9.8412 -9.8412 -8.5059 -8.5059 -8.5056 -8.5056 -3.6916 -3.6916 -3.6727 -3.6727 -3.3023 -3.3023 -3.2926 -3.2926 -3.2650 -3.2650 -3.2559 -3.2559 5.5974 5.5974 5.5999 5.5999 6.5548 6.5548 6.5575 6.5575 k = 0.3125 0.5413 0.3098 ( 4928 PWs) bands (ev): -22.0697 -22.0697 -22.0696 -22.0696 -20.6644 -20.6644 -20.6644 -20.6644 -10.0464 -10.0464 -10.0391 -10.0391 -9.8503 -9.8503 -9.8419 -9.8419 -8.5059 -8.5059 -8.5056 -8.5056 -3.6917 -3.6917 -3.6729 -3.6729 -3.3030 -3.3030 -3.2925 -3.2925 -3.2651 -3.2651 -3.2557 -3.2557 5.5858 5.5858 5.5883 5.5883 6.5603 6.5603 6.5629 6.5629 k = 0.3056 0.5292 0.3098 ( 4930 PWs) bands (ev): -22.0706 -22.0706 -22.0706 -22.0706 -20.6633 -20.6633 -20.6633 -20.6633 -10.0451 -10.0451 -10.0378 -10.0378 -9.8513 -9.8513 -9.8429 -9.8429 -8.5059 -8.5059 -8.5056 -8.5056 -3.6918 -3.6918 -3.6732 -3.6732 -3.3039 -3.3039 -3.2925 -3.2925 -3.2653 -3.2653 -3.2556 -3.2556 5.5688 5.5688 5.5712 5.5712 6.5697 6.5697 6.5721 6.5721 k = 0.2986 0.5172 0.3098 ( 4922 PWs) bands (ev): -22.0718 -22.0718 -22.0718 -22.0718 -20.6618 -20.6618 -20.6618 -20.6618 -10.0435 -10.0435 -10.0362 -10.0362 -9.8525 -9.8525 -9.8442 -9.8442 -8.5059 -8.5059 -8.5056 -8.5056 -3.6919 -3.6919 -3.6734 -3.6734 -3.3050 -3.3050 -3.2925 -3.2925 -3.2655 -3.2655 -3.2554 -3.2554 5.5463 5.5463 5.5485 5.5485 6.5836 6.5836 6.5857 6.5857 k = 0.2917 0.5052 0.3098 ( 4918 PWs) bands (ev): -22.0733 -22.0733 -22.0733 -22.0733 -20.6600 -20.6600 -20.6600 -20.6600 -10.0416 -10.0416 -10.0343 -10.0343 -9.8540 -9.8540 -9.8457 -9.8457 -8.5058 -8.5058 -8.5055 -8.5055 -3.6920 -3.6920 -3.6737 -3.6737 -3.3062 -3.3062 -3.2927 -3.2927 -3.2658 -3.2658 -3.2553 -3.2553 5.5184 5.5184 5.5204 5.5204 6.6023 6.6023 6.6043 6.6043 k = 0.2847 0.4932 0.3098 ( 4930 PWs) bands (ev): -22.0751 -22.0751 -22.0751 -22.0751 -20.6578 -20.6578 -20.6578 -20.6578 -10.0395 -10.0395 -10.0321 -10.0321 -9.8557 -9.8557 -9.8474 -9.8474 -8.5058 -8.5058 -8.5055 -8.5055 -3.6920 -3.6920 -3.6740 -3.6740 -3.3076 -3.3076 -3.2930 -3.2930 -3.2661 -3.2661 -3.2553 -3.2553 5.4852 5.4852 5.4871 5.4871 6.6262 6.6262 6.6279 6.6279 k = 0.2778 0.4811 0.3098 ( 4924 PWs) bands (ev): -22.0772 -22.0772 -22.0772 -22.0772 -20.6552 -20.6552 -20.6552 -20.6552 -10.0369 -10.0369 -10.0296 -10.0296 -9.8575 -9.8575 -9.8493 -9.8493 -8.5058 -8.5058 -8.5054 -8.5054 -3.6920 -3.6920 -3.6742 -3.6742 -3.3091 -3.3091 -3.2935 -3.2935 -3.2664 -3.2664 -3.2554 -3.2554 5.4473 5.4473 5.4490 5.4490 6.6551 6.6551 6.6565 6.6565 k = 0.2708 0.4691 0.3098 ( 4920 PWs) bands (ev): -22.0796 -22.0796 -22.0796 -22.0796 -20.6523 -20.6523 -20.6522 -20.6522 -10.0342 -10.0342 -10.0269 -10.0269 -9.8596 -9.8596 -9.8514 -9.8514 -8.5057 -8.5057 -8.5054 -8.5054 -3.6918 -3.6918 -3.6743 -3.6743 -3.3107 -3.3107 -3.2942 -3.2942 -3.2668 -3.2668 -3.2556 -3.2556 5.4051 5.4051 5.4066 5.4066 6.6889 6.6889 6.6901 6.6901 k = 0.2639 0.4571 0.3098 ( 4918 PWs) bands (ev): -22.0823 -22.0823 -22.0823 -22.0823 -20.6489 -20.6489 -20.6489 -20.6489 -10.0311 -10.0311 -10.0238 -10.0238 -9.8618 -9.8618 -9.8536 -9.8536 -8.5057 -8.5057 -8.5053 -8.5053 -3.6916 -3.6916 -3.6743 -3.6743 -3.3123 -3.3123 -3.2950 -3.2950 -3.2674 -3.2674 -3.2561 -3.2561 5.3591 5.3591 5.3605 5.3605 6.7273 6.7273 6.7283 6.7283 k = 0.2569 0.4450 0.3098 ( 4918 PWs) bands (ev): -22.0854 -22.0854 -22.0854 -22.0854 -20.6452 -20.6452 -20.6452 -20.6452 -10.0278 -10.0278 -10.0206 -10.0206 -9.8641 -9.8641 -9.8560 -9.8560 -8.5056 -8.5056 -8.5052 -8.5052 -3.6913 -3.6913 -3.6742 -3.6742 -3.3141 -3.3141 -3.2961 -3.2961 -3.2680 -3.2680 -3.2567 -3.2567 5.3099 5.3099 5.3111 5.3111 6.7699 6.7699 6.7707 6.7707 k = 0.2500 0.4330 0.3098 ( 4918 PWs) bands (ev): -22.0887 -22.0887 -22.0887 -22.0887 -20.6412 -20.6412 -20.6411 -20.6411 -10.0244 -10.0244 -10.0171 -10.0171 -9.8666 -9.8666 -9.8585 -9.8585 -8.5056 -8.5056 -8.5052 -8.5052 -3.6908 -3.6908 -3.6739 -3.6739 -3.3159 -3.3159 -3.2972 -3.2972 -3.2689 -3.2689 -3.2576 -3.2576 5.2580 5.2580 5.2591 5.2591 6.8165 6.8165 6.8172 6.8172 k = 0.2431 0.4210 0.3098 ( 4922 PWs) bands (ev): -22.0923 -22.0923 -22.0923 -22.0923 -20.6367 -20.6367 -20.6367 -20.6367 -10.0207 -10.0207 -10.0135 -10.0135 -9.8692 -9.8692 -9.8611 -9.8611 -8.5055 -8.5055 -8.5051 -8.5051 -3.6901 -3.6901 -3.6735 -3.6735 -3.3178 -3.3178 -3.2986 -3.2986 -3.2699 -3.2699 -3.2586 -3.2586 5.2038 5.2038 5.2048 5.2048 6.8667 6.8667 6.8673 6.8673 k = 0.2361 0.4090 0.3098 ( 4914 PWs) bands (ev): -22.0962 -22.0962 -22.0962 -22.0962 -20.6320 -20.6320 -20.6319 -20.6319 -10.0168 -10.0168 -10.0096 -10.0096 -9.8718 -9.8718 -9.8638 -9.8638 -8.5055 -8.5055 -8.5050 -8.5050 -3.6893 -3.6893 -3.6729 -3.6729 -3.3198 -3.3198 -3.3000 -3.3000 -3.2710 -3.2710 -3.2599 -3.2599 5.1478 5.1478 5.1488 5.1488 6.9201 6.9201 6.9207 6.9207 k = 0.2292 0.3969 0.3098 ( 4914 PWs) bands (ev): -22.1003 -22.1003 -22.1003 -22.1003 -20.6269 -20.6269 -20.6268 -20.6268 -10.0128 -10.0128 -10.0057 -10.0057 -9.8745 -9.8745 -9.8666 -9.8666 -8.5055 -8.5055 -8.5050 -8.5050 -3.6882 -3.6882 -3.6720 -3.6720 -3.3218 -3.3218 -3.3016 -3.3016 -3.2724 -3.2724 -3.2614 -3.2614 5.0904 5.0904 5.0913 5.0913 6.9764 6.9764 6.9769 6.9769 k = 0.2222 0.3849 0.3098 ( 4914 PWs) bands (ev): -22.1047 -22.1047 -22.1046 -22.1046 -20.6215 -20.6215 -20.6215 -20.6215 -10.0087 -10.0087 -10.0016 -10.0016 -9.8772 -9.8772 -9.8694 -9.8694 -8.5054 -8.5054 -8.5049 -8.5049 -3.6870 -3.6870 -3.6710 -3.6710 -3.3239 -3.3239 -3.3032 -3.3032 -3.2741 -3.2741 -3.2632 -3.2632 5.0319 5.0319 5.0327 5.0327 7.0352 7.0352 7.0358 7.0358 k = 0.2153 0.3729 0.3098 ( 4914 PWs) bands (ev): -22.1093 -22.1093 -22.1092 -22.1092 -20.6158 -20.6158 -20.6158 -20.6158 -10.0045 -10.0045 -9.9974 -9.9974 -9.8799 -9.8799 -9.8722 -9.8722 -8.5054 -8.5054 -8.5049 -8.5049 -3.6855 -3.6855 -3.6697 -3.6697 -3.3260 -3.3260 -3.3050 -3.3050 -3.2759 -3.2759 -3.2651 -3.2651 4.9726 4.9726 4.9734 4.9734 7.0962 7.0962 7.0968 7.0968 k = 0.2083 0.3608 0.3098 ( 4926 PWs) bands (ev): -22.1140 -22.1140 -22.1140 -22.1140 -20.6099 -20.6099 -20.6099 -20.6099 -10.0003 -10.0003 -9.9932 -9.9932 -9.8827 -9.8827 -9.8750 -9.8750 -8.5054 -8.5054 -8.5049 -8.5049 -3.6839 -3.6839 -3.6682 -3.6682 -3.3282 -3.3282 -3.3068 -3.3068 -3.2780 -3.2780 -3.2673 -3.2673 4.9128 4.9128 4.9135 4.9135 7.1590 7.1590 7.1597 7.1597 k = 0.2014 0.3488 0.3098 ( 4926 PWs) bands (ev): -22.1190 -22.1190 -22.1190 -22.1190 -20.6038 -20.6038 -20.6037 -20.6037 -9.9959 -9.9959 -9.9889 -9.9889 -9.8853 -9.8853 -9.8778 -9.8778 -8.5054 -8.5054 -8.5049 -8.5049 -3.6819 -3.6819 -3.6664 -3.6664 -3.3304 -3.3304 -3.3088 -3.3088 -3.2803 -3.2803 -3.2697 -3.2697 4.8527 4.8527 4.8534 4.8534 7.2231 7.2231 7.2238 7.2238 k = 0.1944 0.3368 0.3098 ( 4922 PWs) bands (ev): -22.1241 -22.1241 -22.1241 -22.1241 -20.5974 -20.5974 -20.5974 -20.5974 -9.9916 -9.9916 -9.9846 -9.9846 -9.8880 -9.8880 -9.8805 -9.8805 -8.5054 -8.5054 -8.5049 -8.5049 -3.6798 -3.6798 -3.6644 -3.6644 -3.3327 -3.3327 -3.3108 -3.3108 -3.2828 -3.2828 -3.2723 -3.2723 4.7926 4.7926 4.7932 4.7932 7.2880 7.2880 7.2887 7.2887 k = 0.1875 0.3248 0.3098 ( 4922 PWs) bands (ev): -22.1294 -22.1294 -22.1294 -22.1294 -20.5909 -20.5909 -20.5908 -20.5908 -9.9872 -9.9872 -9.9803 -9.9803 -9.8906 -9.8906 -9.8832 -9.8832 -8.5055 -8.5055 -8.5049 -8.5049 -3.6774 -3.6774 -3.6621 -3.6621 -3.3349 -3.3349 -3.3129 -3.3129 -3.2855 -3.2855 -3.2751 -3.2751 4.7327 4.7327 4.7332 4.7332 7.3532 7.3532 7.3539 7.3539 k = 0.1806 0.3127 0.3098 ( 4936 PWs) bands (ev): -22.1347 -22.1347 -22.1347 -22.1347 -20.5842 -20.5842 -20.5842 -20.5842 -9.9829 -9.9829 -9.9760 -9.9760 -9.8931 -9.8931 -9.8858 -9.8858 -8.5055 -8.5055 -8.5050 -8.5050 -3.6748 -3.6748 -3.6595 -3.6595 -3.3373 -3.3373 -3.3150 -3.3150 -3.2884 -3.2884 -3.2781 -3.2781 4.6731 4.6731 4.6736 4.6736 7.4179 7.4179 7.4187 7.4187 k = 0.1736 0.3007 0.3098 ( 4936 PWs) bands (ev): -22.1401 -22.1401 -22.1401 -22.1401 -20.5775 -20.5775 -20.5774 -20.5774 -9.9786 -9.9786 -9.9718 -9.9718 -9.8955 -9.8955 -9.8883 -9.8883 -8.5056 -8.5056 -8.5050 -8.5050 -3.6719 -3.6719 -3.6567 -3.6567 -3.3396 -3.3396 -3.3173 -3.3173 -3.2915 -3.2915 -3.2812 -3.2812 4.6140 4.6140 4.6145 4.6145 7.4816 7.4816 7.4822 7.4822 k = 0.1667 0.2887 0.3098 ( 4940 PWs) bands (ev): -22.1456 -22.1456 -22.1456 -22.1456 -20.5706 -20.5706 -20.5706 -20.5706 -9.9744 -9.9744 -9.9676 -9.9676 -9.8978 -9.8978 -9.8908 -9.8908 -8.5057 -8.5057 -8.5051 -8.5051 -3.6688 -3.6688 -3.6537 -3.6537 -3.3419 -3.3419 -3.3196 -3.3196 -3.2946 -3.2946 -3.2844 -3.2844 4.5557 4.5557 4.5561 4.5561 7.5433 7.5433 7.5439 7.5439 k = 0.1597 0.2766 0.3098 ( 4944 PWs) bands (ev): -22.1511 -22.1511 -22.1511 -22.1511 -20.5637 -20.5637 -20.5637 -20.5637 -9.9702 -9.9702 -9.9636 -9.9636 -9.9001 -9.9001 -9.8931 -9.8931 -8.5059 -8.5059 -8.5052 -8.5052 -3.6655 -3.6655 -3.6504 -3.6504 -3.3443 -3.3443 -3.3221 -3.3221 -3.2978 -3.2978 -3.2877 -3.2877 4.4983 4.4983 4.4986 4.4986 7.6022 7.6022 7.6028 7.6028 k = 0.1528 0.2646 0.3098 ( 4940 PWs) bands (ev): -22.1566 -22.1566 -22.1566 -22.1566 -20.5568 -20.5568 -20.5568 -20.5568 -9.9661 -9.9661 -9.9596 -9.9596 -9.9021 -9.9021 -9.8953 -9.8953 -8.5060 -8.5060 -8.5054 -8.5054 -3.6620 -3.6620 -3.6469 -3.6469 -3.3467 -3.3467 -3.3246 -3.3246 -3.3011 -3.3011 -3.2912 -3.2912 4.4419 4.4419 4.4422 4.4422 7.6576 7.6576 7.6581 7.6581 k = 0.1458 0.2526 0.3098 ( 4948 PWs) bands (ev): -22.1621 -22.1621 -22.1621 -22.1621 -20.5500 -20.5500 -20.5499 -20.5499 -9.9621 -9.9621 -9.9557 -9.9557 -9.9041 -9.9041 -9.8974 -9.8974 -8.5062 -8.5062 -8.5056 -8.5056 -3.6582 -3.6582 -3.6432 -3.6432 -3.3491 -3.3491 -3.3273 -3.3273 -3.3044 -3.3044 -3.2947 -3.2947 4.3868 4.3868 4.3870 4.3870 7.7088 7.7088 7.7093 7.7093 k = 0.1389 0.2406 0.3098 ( 4948 PWs) bands (ev): -22.1675 -22.1675 -22.1675 -22.1675 -20.5431 -20.5431 -20.5431 -20.5431 -9.9583 -9.9583 -9.9520 -9.9520 -9.9059 -9.9059 -9.8994 -9.8994 -8.5064 -8.5064 -8.5058 -8.5058 -3.6543 -3.6543 -3.6394 -3.6394 -3.3514 -3.3514 -3.3300 -3.3300 -3.3076 -3.3076 -3.2982 -3.2982 4.3330 4.3330 4.3332 4.3332 7.7554 7.7554 7.7558 7.7558 k = 0.1319 0.2285 0.3098 ( 4948 PWs) bands (ev): -22.1728 -22.1728 -22.1728 -22.1728 -20.5364 -20.5364 -20.5364 -20.5364 -9.9546 -9.9546 -9.9485 -9.9485 -9.9075 -9.9075 -9.9012 -9.9012 -8.5066 -8.5066 -8.5060 -8.5060 -3.6503 -3.6503 -3.6354 -3.6354 -3.3538 -3.3538 -3.3329 -3.3329 -3.3108 -3.3108 -3.3018 -3.3018 4.2807 4.2807 4.2809 4.2809 7.7972 7.7972 7.7975 7.7975 k = 0.1250 0.2165 0.3098 ( 4932 PWs) bands (ev): -22.1780 -22.1780 -22.1780 -22.1780 -20.5298 -20.5298 -20.5298 -20.5298 -9.9510 -9.9510 -9.9451 -9.9451 -9.9090 -9.9090 -9.9029 -9.9029 -8.5068 -8.5068 -8.5062 -8.5062 -3.6461 -3.6461 -3.6313 -3.6313 -3.3562 -3.3562 -3.3358 -3.3358 -3.3139 -3.3139 -3.3053 -3.3053 4.2300 4.2300 4.2302 4.2302 7.8341 7.8341 7.8344 7.8344 k = 0.1181 0.2045 0.3098 ( 4936 PWs) bands (ev): -22.1831 -22.1831 -22.1831 -22.1831 -20.5234 -20.5234 -20.5234 -20.5234 -9.9476 -9.9476 -9.9419 -9.9419 -9.9104 -9.9104 -9.9044 -9.9044 -8.5071 -8.5071 -8.5065 -8.5065 -3.6418 -3.6418 -3.6271 -3.6271 -3.3585 -3.3585 -3.3388 -3.3388 -3.3168 -3.3168 -3.3089 -3.3089 4.1812 4.1812 4.1813 4.1813 7.8665 7.8665 7.8667 7.8667 k = 0.1111 0.1925 0.3098 ( 4940 PWs) bands (ev): -22.1881 -22.1881 -22.1880 -22.1880 -20.5171 -20.5171 -20.5171 -20.5171 -9.9444 -9.9444 -9.9389 -9.9389 -9.9115 -9.9115 -9.9059 -9.9059 -8.5073 -8.5073 -8.5068 -8.5068 -3.6374 -3.6374 -3.6229 -3.6229 -3.3608 -3.3608 -3.3419 -3.3419 -3.3197 -3.3197 -3.3123 -3.3123 4.1343 4.1343 4.1344 4.1344 7.8946 7.8946 7.8947 7.8947 k = 0.1042 0.1804 0.3098 ( 4950 PWs) bands (ev): -22.1928 -22.1928 -22.1928 -22.1928 -20.5111 -20.5111 -20.5111 -20.5111 -9.9414 -9.9414 -9.9361 -9.9361 -9.9126 -9.9126 -9.9072 -9.9072 -8.5076 -8.5076 -8.5071 -8.5071 -3.6330 -3.6330 -3.6187 -3.6187 -3.3631 -3.3631 -3.3451 -3.3451 -3.3224 -3.3224 -3.3157 -3.3157 4.0894 4.0894 4.0895 4.0895 7.9188 7.9188 7.9190 7.9190 k = 0.0972 0.1684 0.3098 ( 4942 PWs) bands (ev): -22.1974 -22.1974 -22.1973 -22.1973 -20.5053 -20.5053 -20.5053 -20.5053 -9.9385 -9.9385 -9.9335 -9.9335 -9.9134 -9.9134 -9.9083 -9.9083 -8.5079 -8.5079 -8.5074 -8.5074 -3.6285 -3.6285 -3.6145 -3.6145 -3.3653 -3.3653 -3.3482 -3.3482 -3.3249 -3.3249 -3.3190 -3.3190 4.0468 4.0468 4.0469 4.0469 7.9397 7.9397 7.9398 7.9398 k = 0.0903 0.1564 0.3098 ( 4936 PWs) bands (ev): -22.2017 -22.2017 -22.2017 -22.2017 -20.4998 -20.4998 -20.4997 -20.4997 -9.9359 -9.9359 -9.9312 -9.9312 -9.9141 -9.9141 -9.9093 -9.9093 -8.5082 -8.5082 -8.5077 -8.5077 -3.6240 -3.6240 -3.6104 -3.6104 -3.3674 -3.3674 -3.3513 -3.3513 -3.3273 -3.3273 -3.3222 -3.3222 4.0065 4.0065 4.0065 4.0065 7.9576 7.9576 7.9577 7.9577 k = 0.0833 0.1443 0.3098 ( 4948 PWs) bands (ev): -22.2058 -22.2058 -22.2058 -22.2058 -20.4946 -20.4946 -20.4945 -20.4945 -9.9335 -9.9335 -9.9291 -9.9291 -9.9146 -9.9146 -9.9102 -9.9102 -8.5085 -8.5085 -8.5080 -8.5080 -3.6197 -3.6197 -3.6065 -3.6065 -3.3694 -3.3694 -3.3543 -3.3543 -3.3296 -3.3296 -3.3253 -3.3253 3.9686 3.9686 3.9687 3.9687 7.9729 7.9729 7.9730 7.9730 k = 0.0764 0.1323 0.3098 ( 4942 PWs) bands (ev): -22.2096 -22.2096 -22.2096 -22.2096 -20.4897 -20.4897 -20.4896 -20.4896 -9.9312 -9.9312 -9.9273 -9.9273 -9.9149 -9.9149 -9.9110 -9.9110 -8.5088 -8.5088 -8.5083 -8.5083 -3.6154 -3.6154 -3.6027 -3.6027 -3.3713 -3.3713 -3.3572 -3.3572 -3.3317 -3.3317 -3.3282 -3.3282 3.9333 3.9333 3.9334 3.9334 7.9859 7.9859 7.9860 7.9860 k = 0.0694 0.1203 0.3098 ( 4938 PWs) bands (ev): -22.2132 -22.2132 -22.2132 -22.2132 -20.4851 -20.4851 -20.4851 -20.4851 -9.9292 -9.9292 -9.9258 -9.9258 -9.9150 -9.9150 -9.9116 -9.9116 -8.5091 -8.5091 -8.5086 -8.5086 -3.6112 -3.6112 -3.5991 -3.5991 -3.3730 -3.3730 -3.3601 -3.3601 -3.3337 -3.3337 -3.3309 -3.3309 3.9007 3.9007 3.9007 3.9007 7.9969 7.9969 7.9970 7.9970 k = 0.0625 0.1083 0.3098 ( 4946 PWs) bands (ev): -22.2164 -22.2164 -22.2164 -22.2164 -20.4809 -20.4809 -20.4809 -20.4809 -9.9275 -9.9275 -9.9247 -9.9247 -9.9149 -9.9149 -9.9121 -9.9121 -8.5093 -8.5093 -8.5090 -8.5090 -3.6072 -3.6072 -3.5959 -3.5959 -3.3746 -3.3746 -3.3627 -3.3627 -3.3355 -3.3355 -3.3334 -3.3334 3.8708 3.8708 3.8709 3.8709 8.0062 8.0062 8.0063 8.0063 k = 0.0556 0.0962 0.3098 ( 4946 PWs) bands (ev): -22.2194 -22.2194 -22.2194 -22.2194 -20.4771 -20.4771 -20.4771 -20.4771 -9.9260 -9.9260 -9.9237 -9.9237 -9.9147 -9.9147 -9.9124 -9.9124 -8.5096 -8.5096 -8.5092 -8.5092 -3.6033 -3.6033 -3.5929 -3.5929 -3.3761 -3.3761 -3.3652 -3.3652 -3.3372 -3.3372 -3.3356 -3.3356 3.8439 3.8439 3.8439 3.8439 8.0139 8.0139 8.0140 8.0140 k = 0.0486 0.0842 0.3098 ( 4950 PWs) bands (ev): -22.2220 -22.2220 -22.2220 -22.2220 -20.4737 -20.4737 -20.4737 -20.4737 -9.9247 -9.9247 -9.9230 -9.9230 -9.9144 -9.9144 -9.9127 -9.9127 -8.5098 -8.5098 -8.5095 -8.5095 -3.5998 -3.5998 -3.5903 -3.5903 -3.3773 -3.3773 -3.3676 -3.3676 -3.3388 -3.3388 -3.3377 -3.3377 3.8198 3.8198 3.8199 3.8199 8.0204 8.0204 8.0205 8.0205 k = 0.0417 0.0722 0.3098 ( 4958 PWs) bands (ev): -22.2243 -22.2243 -22.2243 -22.2243 -20.4708 -20.4708 -20.4708 -20.4708 -9.9237 -9.9237 -9.9225 -9.9225 -9.9140 -9.9140 -9.9129 -9.9129 -8.5100 -8.5100 -8.5098 -8.5098 -3.5965 -3.5965 -3.5881 -3.5881 -3.3782 -3.3782 -3.3698 -3.3698 -3.3402 -3.3402 -3.3394 -3.3394 3.7989 3.7989 3.7989 3.7989 8.0257 8.0257 8.0257 8.0257 k = 0.0347 0.0601 0.3098 ( 4954 PWs) bands (ev): -22.2263 -22.2263 -22.2263 -22.2263 -20.4682 -20.4682 -20.4682 -20.4682 -9.9228 -9.9228 -9.9222 -9.9222 -9.9136 -9.9136 -9.9129 -9.9129 -8.5102 -8.5102 -8.5100 -8.5100 -3.5935 -3.5935 -3.5863 -3.5863 -3.3789 -3.3789 -3.3717 -3.3717 -3.3414 -3.3414 -3.3409 -3.3409 3.7810 3.7810 3.7810 3.7810 8.0299 8.0299 8.0300 8.0300 k = 0.0278 0.0481 0.3098 ( 4950 PWs) bands (ev): -22.2279 -22.2279 -22.2279 -22.2279 -20.4661 -20.4661 -20.4661 -20.4661 -9.9222 -9.9222 -9.9219 -9.9219 -9.9132 -9.9132 -9.9128 -9.9128 -8.5104 -8.5104 -8.5102 -8.5102 -3.5908 -3.5908 -3.5849 -3.5849 -3.3794 -3.3794 -3.3735 -3.3735 -3.3424 -3.3424 -3.3422 -3.3422 3.7663 3.7663 3.7663 3.7663 8.0333 8.0333 8.0333 8.0333 k = 0.0208 0.0361 0.3098 ( 4950 PWs) bands (ev): -22.2292 -22.2292 -22.2292 -22.2292 -20.4645 -20.4645 -20.4645 -20.4645 -9.9218 -9.9218 -9.9217 -9.9217 -9.9129 -9.9129 -9.9127 -9.9127 -8.5105 -8.5105 -8.5103 -8.5103 -3.5885 -3.5885 -3.5840 -3.5840 -3.3796 -3.3796 -3.3751 -3.3751 -3.3432 -3.3432 -3.3431 -3.3431 3.7548 3.7548 3.7548 3.7548 8.0358 8.0358 8.0358 8.0358 k = 0.0139 0.0241 0.3098 ( 4954 PWs) bands (ev): -22.2301 -22.2301 -22.2301 -22.2301 -20.4633 -20.4633 -20.4633 -20.4633 -9.9216 -9.9216 -9.9215 -9.9215 -9.9126 -9.9126 -9.9126 -9.9126 -8.5105 -8.5105 -8.5104 -8.5104 -3.5866 -3.5866 -3.5836 -3.5836 -3.3795 -3.3795 -3.3765 -3.3765 -3.3438 -3.3438 -3.3438 -3.3438 3.7466 3.7466 3.7466 3.7466 8.0375 8.0375 8.0376 8.0376 k = 0.0069 0.0120 0.3098 ( 4950 PWs) bands (ev): -22.2307 -22.2307 -22.2307 -22.2307 -20.4626 -20.4626 -20.4626 -20.4626 -9.9214 -9.9214 -9.9214 -9.9214 -9.9125 -9.9125 -9.9125 -9.9125 -8.5106 -8.5106 -8.5105 -8.5105 -3.5852 -3.5852 -3.5837 -3.5837 -3.3791 -3.3791 -3.3776 -3.3776 -3.3442 -3.3442 -3.3442 -3.3442 3.7416 3.7416 3.7416 3.7416 8.0386 8.0386 8.0386 8.0386 k = 0.0000 0.0000 0.3098 ( 4962 PWs) bands (ev): -22.2309 -22.2309 -22.2309 -22.2309 -20.4624 -20.4624 -20.4624 -20.4624 -9.9214 -9.9214 -9.9214 -9.9214 -9.9125 -9.9125 -9.9125 -9.9125 -8.5106 -8.5106 -8.5106 -8.5106 -3.5842 -3.5842 -3.5842 -3.5842 -3.3785 -3.3785 -3.3785 -3.3785 -3.3443 -3.3443 -3.3443 -3.3443 3.7400 3.7400 3.7400 3.7400 8.0389 8.0389 8.0389 8.0389 k = 0.5000 0.2887 0.3098 ( 4932 PWs) bands (ev): -22.0886 -22.0886 -22.0886 -22.0886 -20.6414 -20.6414 -20.6414 -20.6414 -9.9802 -9.9802 -9.9802 -9.9802 -9.9031 -9.9031 -9.9031 -9.9031 -8.5059 -8.5059 -8.5059 -8.5059 -3.6980 -3.6980 -3.6980 -3.6980 -3.3001 -3.3001 -3.3001 -3.3001 -3.2552 -3.2552 -3.2552 -3.2552 5.4086 5.4086 5.4086 5.4086 6.4008 6.4008 6.4008 6.4008 k = 0.5000 0.2887 0.2957 ( 4926 PWs) bands (ev): -22.0915 -22.0915 -22.0857 -22.0857 -20.6448 -20.6448 -20.6379 -20.6379 -9.9831 -9.9831 -9.9772 -9.9772 -9.9053 -9.9053 -9.9009 -9.9009 -8.5068 -8.5068 -8.5049 -8.5049 -3.7005 -3.7005 -3.6950 -3.6950 -3.3046 -3.3046 -3.2961 -3.2961 -3.2582 -3.2582 -3.2520 -3.2520 5.3737 5.3737 5.4436 5.4436 6.3313 6.3313 6.4712 6.4712 k = 0.5000 0.2887 0.2817 ( 4926 PWs) bands (ev): -22.0944 -22.0944 -22.0828 -22.0828 -20.6482 -20.6482 -20.6345 -20.6345 -9.9861 -9.9861 -9.9743 -9.9743 -9.9076 -9.9076 -9.8988 -9.8988 -8.5077 -8.5077 -8.5040 -8.5040 -3.7024 -3.7024 -3.6914 -3.6914 -3.3093 -3.3093 -3.2925 -3.2925 -3.2608 -3.2608 -3.2487 -3.2487 5.3392 5.3392 5.4780 5.4780 6.2640 6.2640 6.5414 6.5414 k = 0.5000 0.2887 0.2676 ( 4920 PWs) bands (ev): -22.0972 -22.0972 -22.0799 -22.0799 -20.6515 -20.6515 -20.6312 -20.6312 -9.9890 -9.9890 -9.9713 -9.9713 -9.9100 -9.9100 -9.8968 -9.8968 -8.5087 -8.5087 -8.5032 -8.5032 -3.7037 -3.7037 -3.6873 -3.6873 -3.3142 -3.3142 -3.2896 -3.2896 -3.2629 -3.2629 -3.2454 -3.2454 5.3055 5.3055 5.5112 5.5112 6.2000 6.2000 6.6104 6.6104 k = 0.5000 0.2887 0.2535 ( 4920 PWs) bands (ev): -22.1000 -22.1000 -22.0771 -22.0771 -20.6549 -20.6549 -20.6279 -20.6279 -9.9918 -9.9918 -9.9684 -9.9684 -9.9124 -9.9124 -9.8949 -9.8949 -8.5096 -8.5096 -8.5024 -8.5024 -3.7046 -3.7046 -3.6826 -3.6826 -3.3193 -3.3193 -3.2877 -3.2877 -3.2640 -3.2640 -3.2420 -3.2420 5.2726 5.2726 5.5418 5.5418 6.1410 6.1410 6.6769 6.6769 k = 0.5000 0.2887 0.2394 ( 4910 PWs) bands (ev): -22.1027 -22.1027 -22.0743 -22.0743 -20.6581 -20.6581 -20.6246 -20.6246 -9.9946 -9.9946 -9.9656 -9.9656 -9.9148 -9.9148 -9.8931 -9.8931 -8.5106 -8.5106 -8.5016 -8.5016 -3.7051 -3.7051 -3.6774 -3.6774 -3.3246 -3.3246 -3.2871 -3.2871 -3.2640 -3.2640 -3.2387 -3.2387 5.2409 5.2409 5.5681 5.5681 6.0890 6.0890 6.7394 6.7394 k = 0.5000 0.2887 0.2253 ( 4918 PWs) bands (ev): -22.1054 -22.1054 -22.0715 -22.0715 -20.6613 -20.6613 -20.6215 -20.6215 -9.9974 -9.9974 -9.9629 -9.9629 -9.9172 -9.9172 -9.8914 -9.8914 -8.5116 -8.5116 -8.5008 -8.5008 -3.7051 -3.7051 -3.6717 -3.6717 -3.3300 -3.3300 -3.2877 -3.2877 -3.2628 -3.2628 -3.2354 -3.2354 5.2105 5.2105 5.5874 5.5874 6.0469 6.0469 6.7963 6.7963 k = 0.5000 0.2887 0.2112 ( 4910 PWs) bands (ev): -22.1079 -22.1079 -22.0689 -22.0689 -20.6644 -20.6644 -20.6185 -20.6185 -10.0000 -10.0000 -9.9602 -9.9602 -9.9195 -9.9195 -9.8898 -9.8898 -8.5125 -8.5125 -8.5001 -8.5001 -3.7047 -3.7047 -3.6655 -3.6655 -3.3356 -3.3356 -3.2893 -3.2893 -3.2607 -3.2607 -3.2322 -3.2322 5.1814 5.1814 5.5967 5.5967 6.0179 6.0179 6.8459 6.8459 k = 0.5000 0.2887 0.1972 ( 4918 PWs) bands (ev): -22.1104 -22.1104 -22.0663 -22.0663 -20.6673 -20.6673 -20.6155 -20.6155 -10.0025 -10.0025 -9.9577 -9.9577 -9.9218 -9.9218 -9.8884 -9.8884 -8.5134 -8.5134 -8.4994 -8.4994 -3.7040 -3.7040 -3.6590 -3.6590 -3.3413 -3.3413 -3.2913 -3.2913 -3.2582 -3.2582 -3.2292 -3.2292 5.1537 5.1537 5.5937 5.5937 6.0046 6.0046 6.8864 6.8864 k = 0.5000 0.2887 0.1831 ( 4906 PWs) bands (ev): -22.1127 -22.1127 -22.0639 -22.0639 -20.6702 -20.6702 -20.6127 -20.6127 -10.0049 -10.0049 -9.9553 -9.9553 -9.9241 -9.9241 -9.8871 -9.8871 -8.5143 -8.5143 -8.4988 -8.4988 -3.7030 -3.7030 -3.6520 -3.6520 -3.3471 -3.3471 -3.2936 -3.2936 -3.2555 -3.2555 -3.2262 -3.2262 5.1276 5.1276 5.5783 5.5783 6.0070 6.0070 6.9168 6.9168 k = 0.5000 0.2887 0.1690 ( 4900 PWs) bands (ev): -22.1149 -22.1149 -22.0616 -22.0616 -20.6728 -20.6728 -20.6101 -20.6101 -10.0072 -10.0072 -9.9530 -9.9530 -9.9262 -9.9262 -9.8858 -9.8858 -8.5152 -8.5152 -8.4982 -8.4982 -3.7018 -3.7018 -3.6449 -3.6449 -3.3530 -3.3530 -3.2960 -3.2960 -3.2527 -3.2527 -3.2234 -3.2234 5.1031 5.1031 5.5532 5.5532 6.0224 6.0224 6.9366 6.9366 k = 0.5000 0.2887 0.1549 ( 4902 PWs) bands (ev): -22.1170 -22.1170 -22.0594 -22.0594 -20.6754 -20.6754 -20.6076 -20.6076 -10.0094 -10.0094 -9.9509 -9.9509 -9.9282 -9.9282 -9.8848 -9.8848 -8.5160 -8.5160 -8.4976 -8.4976 -3.7005 -3.7005 -3.6375 -3.6375 -3.3589 -3.3589 -3.2984 -3.2984 -3.2500 -3.2500 -3.2207 -3.2207 5.0802 5.0802 5.5223 5.5223 6.0470 6.0470 6.9464 6.9464 k = 0.5000 0.2887 0.1408 ( 4902 PWs) bands (ev): -22.1189 -22.1189 -22.0574 -22.0574 -20.6777 -20.6777 -20.6053 -20.6053 -10.0114 -10.0114 -9.9490 -9.9490 -9.9301 -9.9301 -9.8838 -9.8838 -8.5168 -8.5168 -8.4971 -8.4971 -3.6990 -3.6990 -3.6300 -3.6300 -3.3648 -3.3648 -3.3006 -3.3006 -3.2474 -3.2474 -3.2183 -3.2183 5.0592 5.0592 5.4887 5.4887 6.0774 6.0774 6.9477 6.9477 k = 0.5000 0.2887 0.1267 ( 4902 PWs) bands (ev): -22.1206 -22.1206 -22.0555 -22.0555 -20.6799 -20.6799 -20.6032 -20.6032 -10.0132 -10.0132 -9.9473 -9.9473 -9.9318 -9.9318 -9.8829 -9.8829 -8.5175 -8.5175 -8.4967 -8.4967 -3.6975 -3.6975 -3.6225 -3.6225 -3.3707 -3.3707 -3.3028 -3.3028 -3.2450 -3.2450 -3.2160 -3.2160 5.0399 5.0399 5.4547 5.4547 6.1109 6.1109 6.9426 6.9426 k = 0.5000 0.2887 0.1127 ( 4906 PWs) bands (ev): -22.1223 -22.1223 -22.0538 -22.0538 -20.6819 -20.6819 -20.6013 -20.6013 -10.0149 -10.0149 -9.9459 -9.9459 -9.9333 -9.9333 -9.8822 -9.8822 -8.5182 -8.5182 -8.4963 -8.4963 -3.6960 -3.6960 -3.6152 -3.6152 -3.3764 -3.3764 -3.3048 -3.3048 -3.2427 -3.2427 -3.2139 -3.2139 5.0225 5.0225 5.4221 5.4221 6.1458 6.1458 6.9330 6.9330 k = 0.5000 0.2887 0.0986 ( 4910 PWs) bands (ev): -22.1237 -22.1237 -22.0522 -22.0522 -20.6837 -20.6837 -20.5995 -20.5995 -10.0164 -10.0164 -9.9448 -9.9448 -9.9344 -9.9344 -9.8815 -9.8815 -8.5188 -8.5188 -8.4959 -8.4959 -3.6945 -3.6945 -3.6081 -3.6081 -3.3819 -3.3819 -3.3065 -3.3065 -3.2407 -3.2407 -3.2120 -3.2120 5.0070 5.0070 5.3918 5.3918 6.1805 6.1805 6.9210 6.9210 k = 0.5000 0.2887 0.0845 ( 4916 PWs) bands (ev): -22.1250 -22.1250 -22.0509 -22.0509 -20.6852 -20.6852 -20.5980 -20.5980 -10.0177 -10.0177 -9.9440 -9.9440 -9.9352 -9.9352 -9.8809 -9.8809 -8.5193 -8.5193 -8.4956 -8.4956 -3.6931 -3.6931 -3.6014 -3.6014 -3.3872 -3.3872 -3.3081 -3.3081 -3.2389 -3.2389 -3.2104 -3.2104 4.9935 4.9935 5.3645 5.3645 6.2138 6.2138 6.9080 6.9080 k = 0.5000 0.2887 0.0704 ( 4920 PWs) bands (ev): -22.1260 -22.1260 -22.0497 -22.0497 -20.6866 -20.6866 -20.5967 -20.5967 -10.0189 -10.0189 -9.9437 -9.9437 -9.9356 -9.9356 -9.8805 -9.8805 -8.5198 -8.5198 -8.4954 -8.4954 -3.6919 -3.6919 -3.5953 -3.5953 -3.3920 -3.3920 -3.3095 -3.3095 -3.2374 -3.2374 -3.2090 -3.2090 4.9820 4.9820 5.3408 5.3408 6.2445 6.2445 6.8953 6.8953 k = 0.5000 0.2887 0.0563 ( 4920 PWs) bands (ev): -22.1269 -22.1269 -22.0488 -22.0488 -20.6877 -20.6877 -20.5957 -20.5957 -10.0198 -10.0198 -9.9436 -9.9436 -9.9357 -9.9357 -9.8801 -9.8801 -8.5202 -8.5202 -8.4951 -8.4951 -3.6908 -3.6908 -3.5900 -3.5900 -3.3962 -3.3962 -3.3106 -3.3106 -3.2361 -3.2361 -3.2078 -3.2078 4.9725 4.9725 5.3210 5.3210 6.2715 6.2715 6.8838 6.8838 k = 0.5000 0.2887 0.0422 ( 4922 PWs) bands (ev): -22.1276 -22.1276 -22.0480 -22.0480 -20.6885 -20.6885 -20.5948 -20.5948 -10.0205 -10.0205 -9.9438 -9.9438 -9.9356 -9.9356 -9.8798 -9.8798 -8.5205 -8.5205 -8.4950 -8.4950 -3.6900 -3.6900 -3.5855 -3.5855 -3.3997 -3.3997 -3.3115 -3.3115 -3.2351 -3.2351 -3.2069 -3.2069 4.9651 4.9651 5.3054 5.3054 6.2938 6.2938 6.8742 6.8742 k = 0.5000 0.2887 0.0282 ( 4920 PWs) bands (ev): -22.1281 -22.1281 -22.0475 -22.0475 -20.6891 -20.6891 -20.5943 -20.5943 -10.0210 -10.0210 -9.9439 -9.9439 -9.9355 -9.9355 -9.8796 -9.8796 -8.5207 -8.5207 -8.4949 -8.4949 -3.6893 -3.6893 -3.5822 -3.5822 -3.4024 -3.4024 -3.3121 -3.3121 -3.2343 -3.2343 -3.2062 -3.2062 4.9598 4.9598 5.2941 5.2941 6.3105 6.3105 6.8670 6.8670 k = 0.5000 0.2887 0.0141 ( 4922 PWs) bands (ev): -22.1284 -22.1284 -22.0472 -22.0472 -20.6895 -20.6895 -20.5939 -20.5939 -10.0213 -10.0213 -9.9441 -9.9441 -9.9354 -9.9354 -9.8795 -9.8795 -8.5208 -8.5208 -8.4948 -8.4948 -3.6890 -3.6890 -3.5801 -3.5801 -3.4040 -3.4040 -3.3125 -3.3125 -3.2339 -3.2339 -3.2058 -3.2058 4.9566 4.9566 5.2873 5.2873 6.3209 6.3209 6.8626 6.8626 k = 0.5000 0.2887-0.0000 ( 4914 PWs) bands (ev): -22.1285 -22.1285 -22.0471 -22.0471 -20.6896 -20.6896 -20.5937 -20.5937 -10.0214 -10.0214 -9.9441 -9.9441 -9.9353 -9.9353 -9.8794 -9.8794 -8.5209 -8.5209 -8.4947 -8.4947 -3.6888 -3.6888 -3.5794 -3.5794 -3.4046 -3.4046 -3.3127 -3.3127 -3.2338 -3.2338 -3.2057 -3.2057 4.9555 4.9555 5.2850 5.2850 6.3244 6.3244 6.8611 6.8611 k = 0.3333 0.5774-0.0000 ( 4950 PWs) bands (ev): -22.0691 -22.0691 -22.0691 -22.0691 -20.6648 -20.6648 -20.6648 -20.6648 -10.0931 -10.0931 -9.9946 -9.9946 -9.8590 -9.8569 -9.8496 -9.8496 -8.5085 -8.5056 -8.5056 -8.5036 -3.6656 -3.6209 -3.6209 -3.6164 -3.3327 -3.3327 -3.3267 -3.2842 -3.2842 -3.2800 -3.2186 -3.2186 5.1358 5.1358 5.9144 5.9146 5.9172 5.9172 6.5618 6.5618 k = 0.3333 0.5774 0.0141 ( 4938 PWs) bands (ev): -22.0691 -22.0691 -22.0691 -22.0691 -20.6648 -20.6648 -20.6648 -20.6648 -10.0930 -10.0930 -9.9947 -9.9947 -9.8589 -9.8569 -9.8496 -9.8496 -8.5084 -8.5056 -8.5056 -8.5035 -3.6658 -3.6211 -3.6211 -3.6167 -3.3326 -3.3326 -3.3265 -3.2841 -3.2841 -3.2800 -3.2187 -3.2187 5.1368 5.1368 5.9166 5.9169 5.9194 5.9194 6.5565 6.5565 k = 0.3333 0.5774 0.0282 ( 4935 PWs) bands (ev): -22.0691 -22.0691 -22.0691 -22.0691 -20.6648 -20.6648 -20.6648 -20.6648 -10.0926 -10.0926 -9.9951 -9.9951 -9.8588 -9.8567 -9.8494 -9.8494 -8.5084 -8.5056 -8.5056 -8.5036 -3.6663 -3.6219 -3.6219 -3.6178 -3.3322 -3.3322 -3.3261 -3.2839 -3.2839 -3.2801 -3.2191 -3.2191 5.1398 5.1398 5.9233 5.9236 5.9262 5.9262 6.5410 6.5410 k = 0.3333 0.5774 0.0422 ( 4947 PWs) bands (ev): -22.0691 -22.0691 -22.0691 -22.0691 -20.6648 -20.6648 -20.6648 -20.6648 -10.0921 -10.0921 -9.9958 -9.9958 -9.8586 -9.8565 -9.8492 -9.8492 -8.5084 -8.5056 -8.5056 -8.5036 -3.6672 -3.6233 -3.6233 -3.6196 -3.3317 -3.3317 -3.3253 -3.2835 -3.2835 -3.2802 -3.2197 -3.2197 5.1447 5.1447 5.9345 5.9348 5.9373 5.9373 6.5163 6.5163 k = 0.3333 0.5774 0.0563 ( 4944 PWs) bands (ev): -22.0691 -22.0691 -22.0690 -22.0690 -20.6649 -20.6649 -20.6649 -20.6649 -10.0912 -10.0912 -9.9966 -9.9966 -9.8582 -9.8562 -9.8489 -9.8489 -8.5083 -8.5056 -8.5056 -8.5036 -3.6684 -3.6251 -3.6251 -3.6219 -3.3308 -3.3308 -3.3243 -3.2830 -3.2830 -3.2803 -3.2205 -3.2205 5.1517 5.1517 5.9500 5.9503 5.9528 5.9528 6.4837 6.4837 k = 0.3333 0.5774 0.0704 ( 4932 PWs) bands (ev): -22.0690 -22.0690 -22.0690 -22.0690 -20.6649 -20.6649 -20.6649 -20.6649 -10.0901 -10.0901 -9.9977 -9.9977 -9.8578 -9.8559 -9.8485 -9.8485 -8.5083 -8.5056 -8.5056 -8.5037 -3.6700 -3.6274 -3.6274 -3.6249 -3.3298 -3.3298 -3.3231 -3.2824 -3.2824 -3.2805 -3.2215 -3.2215 5.1607 5.1607 5.9698 5.9700 5.9726 5.9726 6.4448 6.4448 k = 0.3333 0.5774 0.0845 ( 4920 PWs) bands (ev): -22.0690 -22.0690 -22.0690 -22.0690 -20.6650 -20.6650 -20.6649 -20.6649 -10.0888 -10.0888 -9.9991 -9.9991 -9.8573 -9.8554 -9.8480 -9.8480 -8.5082 -8.5056 -8.5056 -8.5037 -3.6717 -3.6301 -3.6301 -3.6284 -3.3285 -3.3285 -3.3217 -3.2817 -3.2817 -3.2807 -3.2228 -3.2228 5.1716 5.1716 5.9936 5.9939 5.9964 5.9964 6.4010 6.4010 k = 0.3333 0.5774 0.0986 ( 4920 PWs) bands (ev): -22.0690 -22.0690 -22.0689 -22.0689 -20.6650 -20.6650 -20.6650 -20.6650 -10.0872 -10.0872 -10.0007 -10.0007 -9.8568 -9.8550 -9.8475 -9.8475 -8.5081 -8.5056 -8.5056 -8.5038 -3.6737 -3.6331 -3.6331 -3.6323 -3.3270 -3.3270 -3.3201 -3.2809 -3.2809 -3.2809 -3.2243 -3.2243 5.1846 5.1846 6.0213 6.0216 6.0242 6.0242 6.3535 6.3535 k = 0.3333 0.5774 0.1127 ( 4932 PWs) bands (ev): -22.0689 -22.0689 -22.0689 -22.0689 -20.6651 -20.6651 -20.6651 -20.6651 -10.0855 -10.0855 -10.0025 -10.0025 -9.8562 -9.8545 -9.8470 -9.8470 -8.5080 -8.5056 -8.5056 -8.5039 -3.6759 -3.6366 -3.6364 -3.6364 -3.3254 -3.3254 -3.3183 -3.2813 -3.2800 -3.2800 -3.2259 -3.2259 5.1995 5.1995 6.0527 6.0530 6.0556 6.0556 6.3034 6.3034 k = 0.3333 0.5774 0.1267 ( 4935 PWs) bands (ev): -22.0689 -22.0689 -22.0689 -22.0689 -20.6652 -20.6652 -20.6651 -20.6651 -10.0836 -10.0836 -10.0045 -10.0045 -9.8556 -9.8539 -9.8464 -9.8464 -8.5079 -8.5056 -8.5056 -8.5040 -3.6781 -3.6412 -3.6399 -3.6399 -3.3236 -3.3236 -3.3165 -3.2816 -3.2791 -3.2791 -3.2278 -3.2278 5.2163 5.2163 6.0875 6.0878 6.0904 6.0904 6.2516 6.2516 k = 0.3333 0.5774 0.1408 ( 4932 PWs) bands (ev): -22.0689 -22.0689 -22.0688 -22.0688 -20.6652 -20.6652 -20.6652 -20.6652 -10.0814 -10.0814 -10.0067 -10.0067 -9.8549 -9.8533 -9.8458 -9.8458 -8.5078 -8.5056 -8.5056 -8.5041 -3.6805 -3.6460 -3.6435 -3.6435 -3.3216 -3.3216 -3.3145 -3.2820 -3.2781 -3.2781 -3.2298 -3.2298 5.2352 5.2352 6.1254 6.1257 6.1282 6.1282 6.1988 6.1988 k = 0.3333 0.5774 0.1549 ( 4935 PWs) bands (ev): -22.0688 -22.0688 -22.0688 -22.0688 -20.6653 -20.6653 -20.6653 -20.6653 -10.0791 -10.0791 -10.0091 -10.0091 -9.8542 -9.8528 -9.8451 -9.8451 -8.5077 -8.5056 -8.5056 -8.5042 -3.6828 -3.6509 -3.6472 -3.6472 -3.3196 -3.3196 -3.3125 -3.2825 -3.2771 -3.2771 -3.2320 -3.2320 5.2559 5.2559 6.1455 6.1455 6.1659 6.1663 6.1688 6.1688 k = 0.3333 0.5774 0.1690 ( 4932 PWs) bands (ev): -22.0688 -22.0688 -22.0688 -22.0688 -20.6654 -20.6654 -20.6653 -20.6653 -10.0766 -10.0766 -10.0117 -10.0117 -9.8536 -9.8522 -9.8445 -9.8445 -8.5076 -8.5056 -8.5056 -8.5043 -3.6850 -3.6558 -3.6508 -3.6508 -3.3174 -3.3174 -3.3105 -3.2831 -3.2760 -3.2760 -3.2343 -3.2343 5.2786 5.2786 6.0921 6.0921 6.2086 6.2090 6.2115 6.2115 k = 0.3333 0.5774 0.1831 ( 4923 PWs) bands (ev): -22.0687 -22.0687 -22.0687 -22.0687 -20.6654 -20.6654 -20.6654 -20.6654 -10.0739 -10.0739 -10.0145 -10.0145 -9.8529 -9.8516 -9.8438 -9.8438 -8.5074 -8.5056 -8.5056 -8.5045 -3.6871 -3.6607 -3.6544 -3.6544 -3.3152 -3.3152 -3.3085 -3.2837 -3.2750 -3.2750 -3.2367 -3.2367 5.3032 5.3032 6.0391 6.0391 6.2530 6.2534 6.2560 6.2560 k = 0.3333 0.5774 0.1972 ( 4923 PWs) bands (ev): -22.0687 -22.0687 -22.0687 -22.0687 -20.6655 -20.6655 -20.6655 -20.6655 -10.0710 -10.0710 -10.0174 -10.0174 -9.8522 -9.8511 -9.8432 -9.8432 -8.5073 -8.5056 -8.5056 -8.5046 -3.6890 -3.6654 -3.6578 -3.6578 -3.3130 -3.3130 -3.3065 -3.2844 -3.2738 -3.2738 -3.2392 -3.2392 5.3297 5.3297 5.9866 5.9866 6.2984 6.2988 6.3013 6.3013 k = 0.3333 0.5774 0.2112 ( 4917 PWs) bands (ev): -22.0686 -22.0686 -22.0686 -22.0686 -20.6656 -20.6656 -20.6655 -20.6655 -10.0681 -10.0681 -10.0204 -10.0204 -9.8516 -9.8506 -9.8427 -9.8427 -8.5071 -8.5056 -8.5056 -8.5048 -3.6907 -3.6700 -3.6610 -3.6610 -3.3108 -3.3108 -3.3046 -3.2851 -3.2727 -3.2727 -3.2418 -3.2418 5.3581 5.3581 5.9349 5.9349 6.3440 6.3444 6.3469 6.3469 k = 0.3333 0.5774 0.2253 ( 4917 PWs) bands (ev): -22.0686 -22.0686 -22.0686 -22.0686 -20.6656 -20.6656 -20.6656 -20.6656 -10.0650 -10.0650 -10.0235 -10.0235 -9.8510 -9.8501 -9.8422 -9.8422 -8.5070 -8.5056 -8.5056 -8.5049 -3.6920 -3.6742 -3.6639 -3.6639 -3.3088 -3.3088 -3.3027 -3.2860 -3.2715 -3.2715 -3.2444 -3.2444 5.3883 5.3883 5.8842 5.8842 6.3886 6.3890 6.3916 6.3916 k = 0.3333 0.5774 0.2394 ( 4926 PWs) bands (ev): -22.0686 -22.0686 -22.0686 -22.0686 -20.6657 -20.6657 -20.6657 -20.6657 -10.0619 -10.0619 -10.0267 -10.0267 -9.8505 -9.8498 -9.8417 -9.8417 -8.5068 -8.5056 -8.5056 -8.5051 -3.6930 -3.6782 -3.6664 -3.6664 -3.3069 -3.3069 -3.3008 -3.2869 -3.2703 -3.2703 -3.2470 -3.2470 5.4204 5.4204 5.8346 5.8346 6.4311 6.4315 6.4341 6.4341 k = 0.3333 0.5774 0.2535 ( 4929 PWs) bands (ev): -22.0686 -22.0686 -22.0686 -22.0686 -20.6657 -20.6657 -20.6657 -20.6657 -10.0586 -10.0586 -10.0300 -10.0300 -9.8500 -9.8494 -9.8413 -9.8413 -8.5067 -8.5056 -8.5056 -8.5053 -3.6936 -3.6817 -3.6685 -3.6685 -3.3052 -3.3052 -3.2991 -3.2879 -3.2690 -3.2690 -3.2495 -3.2495 5.4543 5.4543 5.7863 5.7863 6.4700 6.4703 6.4729 6.4729 k = 0.3333 0.5774 0.2676 ( 4932 PWs) bands (ev): -22.0686 -22.0686 -22.0685 -22.0685 -20.6658 -20.6658 -20.6657 -20.6657 -10.0554 -10.0554 -10.0333 -10.0333 -9.8497 -9.8492 -9.8410 -9.8410 -8.5065 -8.5056 -8.5056 -8.5054 -3.6938 -3.6849 -3.6702 -3.6702 -3.3037 -3.3037 -3.2974 -3.2890 -3.2676 -3.2676 -3.2519 -3.2519 5.4899 5.4899 5.7393 5.7393 6.5034 6.5037 6.5063 6.5063 k = 0.3333 0.5774 0.2817 ( 4920 PWs) bands (ev): -22.0685 -22.0685 -22.0685 -22.0685 -20.6658 -20.6658 -20.6658 -20.6658 -10.0522 -10.0522 -10.0364 -10.0364 -9.8494 -9.8491 -9.8408 -9.8408 -8.5063 -8.5056 -8.5056 -8.5056 -3.6935 -3.6876 -3.6715 -3.6715 -3.3027 -3.3027 -3.2957 -3.2902 -3.2663 -3.2663 -3.2539 -3.2539 5.5273 5.5273 5.6938 5.6938 6.5293 6.5295 6.5322 6.5322 k = 0.3333 0.5774 0.2957 ( 4920 PWs) bands (ev): -22.0685 -22.0685 -22.0685 -22.0685 -20.6658 -20.6658 -20.6658 -20.6658 -10.0494 -10.0494 -10.0393 -10.0393 -9.8492 -9.8490 -9.8407 -9.8407 -8.5061 -8.5058 -8.5056 -8.5056 -3.6928 -3.6898 -3.6722 -3.6722 -3.3020 -3.3020 -3.2942 -3.2914 -3.2653 -3.2653 -3.2555 -3.2555 5.5665 5.5665 5.6498 5.6498 6.5458 6.5460 6.5487 6.5487 k = 0.3333 0.5774 0.3098 ( 4920 PWs) bands (ev): -22.0685 -22.0685 -22.0685 -22.0685 -20.6658 -20.6658 -20.6658 -20.6658 -10.0480 -10.0480 -10.0407 -10.0407 -9.8490 -9.8490 -9.8406 -9.8406 -8.5059 -8.5059 -8.5056 -8.5056 -3.6915 -3.6915 -3.6725 -3.6725 -3.3018 -3.3018 -3.2928 -3.2928 -3.2648 -3.2648 -3.2561 -3.2561 5.6060 5.6060 5.6086 5.6086 6.5516 6.5516 6.5544 6.5544 Writing output data file H4NF.save init_run : 0.48s CPU 0.32s WALL ( 1 calls) electrons : 195.86s CPU 111.60s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.14s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 195.86s CPU 111.59s WALL ( 1 calls) v_of_rho : 0.03s CPU 0.02s WALL ( 1 calls) v_h : 0.01s CPU 0.01s WALL ( 1 calls) v_xc : 0.02s CPU 0.01s WALL ( 1 calls) newd : 0.03s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.34s WALL ( 301 calls) cegterg : 175.55s CPU 99.18s WALL ( 302 calls) Called by sum_band: Called by *egterg: h_psi : 114.11s CPU 63.14s WALL ( 5485 calls) s_psi : 2.70s CPU 1.52s WALL ( 5485 calls) g_psi : 0.28s CPU 0.17s WALL ( 4882 calls) cdiaghg : 54.82s CPU 32.21s WALL ( 5183 calls) cegterg:over : 7.85s CPU 4.34s WALL ( 4882 calls) cegterg:upda : 6.06s CPU 3.52s WALL ( 4882 calls) cegterg:last : 3.72s CPU 2.07s WALL ( 904 calls) cdiaghg:chol : 3.01s CPU 1.78s WALL ( 5183 calls) cdiaghg:inve : 1.36s CPU 0.79s WALL ( 5183 calls) cdiaghg:para : 3.04s CPU 1.84s WALL ( 10366 calls) Called by h_psi: h_psi:vloc : 105.81s CPU 58.53s WALL ( 5485 calls) h_psi:vnl : 8.00s CPU 4.45s WALL ( 5485 calls) add_vuspsi : 3.70s CPU 1.98s WALL ( 5485 calls) General routines calbec : 4.26s CPU 2.44s WALL ( 5485 calls) fft : 0.06s CPU 0.03s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 98.71s CPU 54.60s WALL ( 457096 calls) interpolate : 0.02s CPU 0.01s WALL ( 4 calls) davcio : 0.46s CPU 0.73s WALL ( 602 calls) Parallel routines fft_scatter : 43.26s CPU 23.97s WALL ( 457119 calls) PWSCF : 3m28.48s CPU 2m12.50s WALL This run was terminated on: 3:50:27 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=