Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:54: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./ZrCu.save/ file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 24 21 6 807 627 102 Max 25 22 7 814 640 107 Sum 899 761 229 29225 22727 3749 bravais-lattice index = 14 lattice parameter (alat) = 7.8197 a.u. unit-cell volume = 475.3372 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 237.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.819686 celldm(2)= 0.782262 celldm(3)= 1.316820 celldm(4)= 0.262021 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.782262 0.000000 ) a(3) = ( 0.000000 0.345034 1.270813 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.278344 -0.347079 ) b(3) = ( 0.000000 0.000000 0.786898 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Cu 11.00 63.54600 Cu( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 337 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 2) = ( 0.0000000 0.0000000 0.0131150), wk = 0.0029674 k( 3) = ( 0.0000000 0.0000000 0.0262299), wk = 0.0029674 k( 4) = ( 0.0000000 0.0000000 0.0393449), wk = 0.0029674 k( 5) = ( 0.0000000 0.0000000 0.0524599), wk = 0.0029674 k( 6) = ( 0.0000000 0.0000000 0.0655748), wk = 0.0029674 k( 7) = ( 0.0000000 0.0000000 0.0786898), wk = 0.0029674 k( 8) = ( 0.0000000 0.0000000 0.0918048), wk = 0.0029674 k( 9) = ( 0.0000000 0.0000000 0.1049197), wk = 0.0029674 k( 10) = ( 0.0000000 0.0000000 0.1180347), wk = 0.0029674 k( 11) = ( 0.0000000 0.0000000 0.1311496), wk = 0.0029674 k( 12) = ( 0.0000000 0.0000000 0.1442646), wk = 0.0029674 k( 13) = ( 0.0000000 0.0000000 0.1573796), wk = 0.0029674 k( 14) = ( 0.0000000 0.0000000 0.1704945), wk = 0.0029674 k( 15) = ( 0.0000000 0.0000000 0.1836095), wk = 0.0029674 k( 16) = ( 0.0000000 0.0000000 0.1967245), wk = 0.0029674 k( 17) = ( 0.0000000 0.0000000 0.2098394), wk = 0.0029674 k( 18) = ( 0.0000000 0.0000000 0.2229544), wk = 0.0029674 k( 19) = ( 0.0000000 0.0000000 0.2360694), wk = 0.0029674 k( 20) = ( 0.0000000 0.0000000 0.2491843), wk = 0.0029674 k( 21) = ( 0.0000000 0.0000000 0.2622993), wk = 0.0029674 k( 22) = ( 0.0000000 0.0000000 0.2754142), wk = 0.0029674 k( 23) = ( 0.0000000 0.0000000 0.2885292), wk = 0.0029674 k( 24) = ( 0.0000000 0.0000000 0.3016442), wk = 0.0029674 k( 25) = ( 0.0000000 0.0000000 0.3147591), wk = 0.0029674 k( 26) = ( 0.0000000 0.0000000 0.3278741), wk = 0.0029674 k( 27) = ( 0.0000000 0.0000000 0.3409891), wk = 0.0029674 k( 28) = ( 0.0000000 0.0000000 0.3541040), wk = 0.0029674 k( 29) = ( 0.0000000 0.0000000 0.3672190), wk = 0.0029674 k( 30) = ( 0.0000000 0.0000000 0.3803340), wk = 0.0029674 k( 31) = ( 0.0000000 0.0000000 0.3934489), wk = 0.0029674 k( 32) = ( 0.0000000 0.0000000 0.3934489), wk = 0.0029674 k( 33) = ( 0.0000000 0.0131697 0.3934489), wk = 0.0029674 k( 34) = ( 0.0000000 0.0263393 0.3934489), wk = 0.0029674 k( 35) = ( 0.0000000 0.0395090 0.3934489), wk = 0.0029674 k( 36) = ( 0.0000000 0.0526787 0.3934489), wk = 0.0029674 k( 37) = ( 0.0000000 0.0658483 0.3934489), wk = 0.0029674 k( 38) = ( 0.0000000 0.0790180 0.3934489), wk = 0.0029674 k( 39) = ( 0.0000000 0.0921876 0.3934489), wk = 0.0029674 k( 40) = ( 0.0000000 0.1053573 0.3934489), wk = 0.0029674 k( 41) = ( 0.0000000 0.1185270 0.3934489), wk = 0.0029674 k( 42) = ( 0.0000000 0.1316966 0.3934489), wk = 0.0029674 k( 43) = ( 0.0000000 0.1448663 0.3934489), wk = 0.0029674 k( 44) = ( 0.0000000 0.1580360 0.3934489), wk = 0.0029674 k( 45) = ( 0.0000000 0.1712056 0.3934489), wk = 0.0029674 k( 46) = ( 0.0000000 0.1843753 0.3934489), wk = 0.0029674 k( 47) = ( 0.0000000 0.1975449 0.3934489), wk = 0.0029674 k( 48) = ( 0.0000000 0.2107146 0.3934489), wk = 0.0029674 k( 49) = ( 0.0000000 0.2238843 0.3934489), wk = 0.0029674 k( 50) = ( 0.0000000 0.2370539 0.3934489), wk = 0.0029674 k( 51) = ( 0.0000000 0.2502236 0.3934489), wk = 0.0029674 k( 52) = ( 0.0000000 0.2633933 0.3934489), wk = 0.0029674 k( 53) = ( 0.0000000 0.2765629 0.3934489), wk = 0.0029674 k( 54) = ( 0.0000000 0.2897326 0.3934489), wk = 0.0029674 k( 55) = ( 0.0000000 0.3029023 0.3934489), wk = 0.0029674 k( 56) = ( 0.0000000 0.3160719 0.3934489), wk = 0.0029674 k( 57) = ( 0.0000000 0.3292416 0.3934489), wk = 0.0029674 k( 58) = ( 0.0000000 0.3424113 0.3934489), wk = 0.0029674 k( 59) = ( 0.0000000 0.3555809 0.3934489), wk = 0.0029674 k( 60) = ( 0.0000000 0.3687506 0.3934489), wk = 0.0029674 k( 61) = ( 0.0000000 0.3819202 0.3934489), wk = 0.0029674 k( 62) = ( 0.0000000 0.3950899 0.3934489), wk = 0.0029674 k( 63) = ( 0.0000000 0.4082596 0.3934489), wk = 0.0029674 k( 64) = ( 0.0000000 0.4214292 0.3934489), wk = 0.0029674 k( 65) = ( 0.0000000 0.4345989 0.3934489), wk = 0.0029674 k( 66) = ( 0.0000000 0.4477686 0.3934489), wk = 0.0029674 k( 67) = ( 0.0000000 0.4609382 0.3934489), wk = 0.0029674 k( 68) = ( 0.0000000 0.4741079 0.3934489), wk = 0.0029674 k( 69) = ( 0.0000000 0.4872775 0.3934489), wk = 0.0029674 k( 70) = ( 0.0000000 0.5004472 0.3934489), wk = 0.0029674 k( 71) = ( 0.0000000 0.5136169 0.3934489), wk = 0.0029674 k( 72) = ( 0.0000000 0.5267865 0.3934489), wk = 0.0029674 k( 73) = ( 0.0000000 0.5399562 0.3934489), wk = 0.0029674 k( 74) = ( 0.0000000 0.5531259 0.3934489), wk = 0.0029674 k( 75) = ( 0.0000000 0.5662955 0.3934489), wk = 0.0029674 k( 76) = ( 0.0000000 0.5794652 0.3934489), wk = 0.0029674 k( 77) = ( 0.0000000 0.5794652 0.3934489), wk = 0.0029674 k( 78) = ( 0.0000000 0.5837300 0.3810533), wk = 0.0029674 k( 79) = ( 0.0000000 0.5879948 0.3686576), wk = 0.0029674 k( 80) = ( 0.0000000 0.5922595 0.3562619), wk = 0.0029674 k( 81) = ( 0.0000000 0.5965243 0.3438662), wk = 0.0029674 k( 82) = ( 0.0000000 0.6007891 0.3314706), wk = 0.0029674 k( 83) = ( 0.0000000 0.6050539 0.3190749), wk = 0.0029674 k( 84) = ( 0.0000000 0.6093186 0.3066792), wk = 0.0029674 k( 85) = ( 0.0000000 0.6135834 0.2942835), wk = 0.0029674 k( 86) = ( 0.0000000 0.6178482 0.2818879), wk = 0.0029674 k( 87) = ( 0.0000000 0.6221130 0.2694922), wk = 0.0029674 k( 88) = ( 0.0000000 0.6263777 0.2570965), wk = 0.0029674 k( 89) = ( 0.0000000 0.6306425 0.2447008), wk = 0.0029674 k( 90) = ( 0.0000000 0.6349073 0.2323052), wk = 0.0029674 k( 91) = ( 0.0000000 0.6391721 0.2199095), wk = 0.0029674 k( 92) = ( 0.0000000 0.6391721 0.2199095), wk = 0.0029674 k( 93) = ( 0.0131579 0.6391721 0.2199095), wk = 0.0029674 k( 94) = ( 0.0263158 0.6391721 0.2199095), wk = 0.0029674 k( 95) = ( 0.0394737 0.6391721 0.2199095), wk = 0.0029674 k( 96) = ( 0.0526316 0.6391721 0.2199095), wk = 0.0029674 k( 97) = ( 0.0657895 0.6391721 0.2199095), wk = 0.0029674 k( 98) = ( 0.0789474 0.6391721 0.2199095), wk = 0.0029674 k( 99) = ( 0.0921053 0.6391721 0.2199095), wk = 0.0029674 k( 100) = ( 0.1052632 0.6391721 0.2199095), wk = 0.0029674 k( 101) = ( 0.1184210 0.6391721 0.2199095), wk = 0.0029674 k( 102) = ( 0.1315790 0.6391721 0.2199095), wk = 0.0029674 k( 103) = ( 0.1447368 0.6391721 0.2199095), wk = 0.0029674 k( 104) = ( 0.1578947 0.6391721 0.2199095), wk = 0.0029674 k( 105) = ( 0.1710526 0.6391721 0.2199095), wk = 0.0029674 k( 106) = ( 0.1842105 0.6391721 0.2199095), wk = 0.0029674 k( 107) = ( 0.1973684 0.6391721 0.2199095), wk = 0.0029674 k( 108) = ( 0.2105263 0.6391721 0.2199095), wk = 0.0029674 k( 109) = ( 0.2236842 0.6391721 0.2199095), wk = 0.0029674 k( 110) = ( 0.2368421 0.6391721 0.2199095), wk = 0.0029674 k( 111) = ( 0.2500000 0.6391721 0.2199095), wk = 0.0029674 k( 112) = ( 0.2631579 0.6391721 0.2199095), wk = 0.0029674 k( 113) = ( 0.2763158 0.6391721 0.2199095), wk = 0.0029674 k( 114) = ( 0.2894737 0.6391721 0.2199095), wk = 0.0029674 k( 115) = ( 0.3026316 0.6391721 0.2199095), wk = 0.0029674 k( 116) = ( 0.3157895 0.6391721 0.2199095), wk = 0.0029674 k( 117) = ( 0.3289474 0.6391721 0.2199095), wk = 0.0029674 k( 118) = ( 0.3421053 0.6391721 0.2199095), wk = 0.0029674 k( 119) = ( 0.3552632 0.6391721 0.2199095), wk = 0.0029674 k( 120) = ( 0.3684211 0.6391721 0.2199095), wk = 0.0029674 k( 121) = ( 0.3815789 0.6391721 0.2199095), wk = 0.0029674 k( 122) = ( 0.3947368 0.6391721 0.2199095), wk = 0.0029674 k( 123) = ( 0.4078947 0.6391721 0.2199095), wk = 0.0029674 k( 124) = ( 0.4210526 0.6391721 0.2199095), wk = 0.0029674 k( 125) = ( 0.4342105 0.6391721 0.2199095), wk = 0.0029674 k( 126) = ( 0.4473684 0.6391721 0.2199095), wk = 0.0029674 k( 127) = ( 0.4605263 0.6391721 0.2199095), wk = 0.0029674 k( 128) = ( 0.4736842 0.6391721 0.2199095), wk = 0.0029674 k( 129) = ( 0.4868421 0.6391721 0.2199095), wk = 0.0029674 k( 130) = ( 0.5000000 0.6391721 0.2199095), wk = 0.0029674 k( 131) = ( 0.5000000 0.6391721 0.2199095), wk = 0.0029674 k( 132) = ( 0.5000000 0.6434368 0.2075138), wk = 0.0029674 k( 133) = ( 0.5000000 0.6477016 0.1951181), wk = 0.0029674 k( 134) = ( 0.5000000 0.6519664 0.1827225), wk = 0.0029674 k( 135) = ( 0.5000000 0.6562312 0.1703268), wk = 0.0029674 k( 136) = ( 0.5000000 0.6604960 0.1579311), wk = 0.0029674 k( 137) = ( 0.5000000 0.6647607 0.1455355), wk = 0.0029674 k( 138) = ( 0.5000000 0.6690255 0.1331398), wk = 0.0029674 k( 139) = ( 0.5000000 0.6732903 0.1207441), wk = 0.0029674 k( 140) = ( 0.5000000 0.6775551 0.1083484), wk = 0.0029674 k( 141) = ( 0.5000000 0.6818198 0.0959528), wk = 0.0029674 k( 142) = ( 0.5000000 0.6860846 0.0835571), wk = 0.0029674 k( 143) = ( 0.5000000 0.6903494 0.0711614), wk = 0.0029674 k( 144) = ( 0.5000000 0.6946142 0.0587657), wk = 0.0029674 k( 145) = ( 0.5000000 0.6988790 0.0463701), wk = 0.0029674 k( 146) = ( 0.5000000 0.6988790 0.0463701), wk = 0.0029674 k( 147) = ( 0.5000000 0.6955619 0.0341529), wk = 0.0029674 k( 148) = ( 0.5000000 0.6922449 0.0219357), wk = 0.0029674 k( 149) = ( 0.5000000 0.6889278 0.0097185), wk = 0.0029674 k( 150) = ( 0.5000000 0.6856107 -0.0024987), wk = 0.0029674 k( 151) = ( 0.5000000 0.6822937 -0.0147159), wk = 0.0029674 k( 152) = ( 0.5000000 0.6789767 -0.0269331), wk = 0.0029674 k( 153) = ( 0.5000000 0.6756596 -0.0391503), wk = 0.0029674 k( 154) = ( 0.5000000 0.6723426 -0.0513675), wk = 0.0029674 k( 155) = ( 0.5000000 0.6690255 -0.0635847), wk = 0.0029674 k( 156) = ( 0.5000000 0.6657085 -0.0758019), wk = 0.0029674 k( 157) = ( 0.5000000 0.6623914 -0.0880191), wk = 0.0029674 k( 158) = ( 0.5000000 0.6590744 -0.1002363), wk = 0.0029674 k( 159) = ( 0.5000000 0.6557573 -0.1124534), wk = 0.0029674 k( 160) = ( 0.5000000 0.6524403 -0.1246706), wk = 0.0029674 k( 161) = ( 0.5000000 0.6491232 -0.1368878), wk = 0.0029674 k( 162) = ( 0.5000000 0.6458062 -0.1491050), wk = 0.0029674 k( 163) = ( 0.5000000 0.6424891 -0.1613222), wk = 0.0029674 k( 164) = ( 0.5000000 0.6391721 -0.1735394), wk = 0.0029674 k( 165) = ( 0.5000000 0.6391721 -0.1735394), wk = 0.0029674 k( 166) = ( 0.4868421 0.6391721 -0.1735394), wk = 0.0029674 k( 167) = ( 0.4736842 0.6391721 -0.1735394), wk = 0.0029674 k( 168) = ( 0.4605263 0.6391721 -0.1735394), wk = 0.0029674 k( 169) = ( 0.4473684 0.6391721 -0.1735394), wk = 0.0029674 k( 170) = ( 0.4342105 0.6391721 -0.1735394), wk = 0.0029674 k( 171) = ( 0.4210526 0.6391721 -0.1735394), wk = 0.0029674 k( 172) = ( 0.4078947 0.6391721 -0.1735394), wk = 0.0029674 k( 173) = ( 0.3947368 0.6391721 -0.1735394), wk = 0.0029674 k( 174) = ( 0.3815789 0.6391721 -0.1735394), wk = 0.0029674 k( 175) = ( 0.3684211 0.6391721 -0.1735394), wk = 0.0029674 k( 176) = ( 0.3552632 0.6391721 -0.1735394), wk = 0.0029674 k( 177) = ( 0.3421053 0.6391721 -0.1735394), wk = 0.0029674 k( 178) = ( 0.3289474 0.6391721 -0.1735394), wk = 0.0029674 k( 179) = ( 0.3157895 0.6391721 -0.1735394), wk = 0.0029674 k( 180) = ( 0.3026316 0.6391721 -0.1735394), wk = 0.0029674 k( 181) = ( 0.2894737 0.6391721 -0.1735394), wk = 0.0029674 k( 182) = ( 0.2763158 0.6391721 -0.1735394), wk = 0.0029674 k( 183) = ( 0.2631579 0.6391721 -0.1735394), wk = 0.0029674 k( 184) = ( 0.2500000 0.6391721 -0.1735394), wk = 0.0029674 k( 185) = ( 0.2368421 0.6391721 -0.1735394), wk = 0.0029674 k( 186) = ( 0.2236842 0.6391721 -0.1735394), wk = 0.0029674 k( 187) = ( 0.2105263 0.6391721 -0.1735394), wk = 0.0029674 k( 188) = ( 0.1973684 0.6391721 -0.1735394), wk = 0.0029674 k( 189) = ( 0.1842105 0.6391721 -0.1735394), wk = 0.0029674 k( 190) = ( 0.1710526 0.6391721 -0.1735394), wk = 0.0029674 k( 191) = ( 0.1578947 0.6391721 -0.1735394), wk = 0.0029674 k( 192) = ( 0.1447368 0.6391721 -0.1735394), wk = 0.0029674 k( 193) = ( 0.1315790 0.6391721 -0.1735394), wk = 0.0029674 k( 194) = ( 0.1184210 0.6391721 -0.1735394), wk = 0.0029674 k( 195) = ( 0.1052632 0.6391721 -0.1735394), wk = 0.0029674 k( 196) = ( 0.0921053 0.6391721 -0.1735394), wk = 0.0029674 k( 197) = ( 0.0789474 0.6391721 -0.1735394), wk = 0.0029674 k( 198) = ( 0.0657895 0.6391721 -0.1735394), wk = 0.0029674 k( 199) = ( 0.0526316 0.6391721 -0.1735394), wk = 0.0029674 k( 200) = ( 0.0394737 0.6391721 -0.1735394), wk = 0.0029674 k( 201) = ( 0.0263158 0.6391721 -0.1735394), wk = 0.0029674 k( 202) = ( 0.0131579 0.6391721 -0.1735394), wk = 0.0029674 k( 203) = ( 0.0000000 0.6391721 -0.1735394), wk = 0.0029674 k( 204) = ( 0.0000000 0.6391721 -0.1735394), wk = 0.0029674 k( 205) = ( 0.0000000 0.6424891 -0.1613222), wk = 0.0029674 k( 206) = ( 0.0000000 0.6458062 -0.1491050), wk = 0.0029674 k( 207) = ( 0.0000000 0.6491232 -0.1368878), wk = 0.0029674 k( 208) = ( 0.0000000 0.6524403 -0.1246706), wk = 0.0029674 k( 209) = ( 0.0000000 0.6557573 -0.1124534), wk = 0.0029674 k( 210) = ( 0.0000000 0.6590744 -0.1002363), wk = 0.0029674 k( 211) = ( 0.0000000 0.6623914 -0.0880191), wk = 0.0029674 k( 212) = ( 0.0000000 0.6657085 -0.0758019), wk = 0.0029674 k( 213) = ( 0.0000000 0.6690255 -0.0635847), wk = 0.0029674 k( 214) = ( 0.0000000 0.6723426 -0.0513675), wk = 0.0029674 k( 215) = ( 0.0000000 0.6756596 -0.0391503), wk = 0.0029674 k( 216) = ( 0.0000000 0.6789767 -0.0269331), wk = 0.0029674 k( 217) = ( 0.0000000 0.6822937 -0.0147159), wk = 0.0029674 k( 218) = ( 0.0000000 0.6856107 -0.0024987), wk = 0.0029674 k( 219) = ( 0.0000000 0.6889278 0.0097185), wk = 0.0029674 k( 220) = ( 0.0000000 0.6922449 0.0219357), wk = 0.0029674 k( 221) = ( 0.0000000 0.6955619 0.0341529), wk = 0.0029674 k( 222) = ( 0.0000000 0.6988790 0.0463701), wk = 0.0029674 k( 223) = ( 0.5000000 0.5794652 0.3934489), wk = 0.0029674 k( 224) = ( 0.5000000 0.5662955 0.3934489), wk = 0.0029674 k( 225) = ( 0.5000000 0.5531259 0.3934489), wk = 0.0029674 k( 226) = ( 0.5000000 0.5399562 0.3934489), wk = 0.0029674 k( 227) = ( 0.5000000 0.5267865 0.3934489), wk = 0.0029674 k( 228) = ( 0.5000000 0.5136169 0.3934489), wk = 0.0029674 k( 229) = ( 0.5000000 0.5004472 0.3934489), wk = 0.0029674 k( 230) = ( 0.5000000 0.4872775 0.3934489), wk = 0.0029674 k( 231) = ( 0.5000000 0.4741079 0.3934489), wk = 0.0029674 k( 232) = ( 0.5000000 0.4609382 0.3934489), wk = 0.0029674 k( 233) = ( 0.5000000 0.4477686 0.3934489), wk = 0.0029674 k( 234) = ( 0.5000000 0.4345989 0.3934489), wk = 0.0029674 k( 235) = ( 0.5000000 0.4214292 0.3934489), wk = 0.0029674 k( 236) = ( 0.5000000 0.4082596 0.3934489), wk = 0.0029674 k( 237) = ( 0.5000000 0.3950899 0.3934489), wk = 0.0029674 k( 238) = ( 0.5000000 0.3819202 0.3934489), wk = 0.0029674 k( 239) = ( 0.5000000 0.3687506 0.3934489), wk = 0.0029674 k( 240) = ( 0.5000000 0.3555809 0.3934489), wk = 0.0029674 k( 241) = ( 0.5000000 0.3424113 0.3934489), wk = 0.0029674 k( 242) = ( 0.5000000 0.3292416 0.3934489), wk = 0.0029674 k( 243) = ( 0.5000000 0.3160719 0.3934489), wk = 0.0029674 k( 244) = ( 0.5000000 0.3029023 0.3934489), wk = 0.0029674 k( 245) = ( 0.5000000 0.2897326 0.3934489), wk = 0.0029674 k( 246) = ( 0.5000000 0.2765629 0.3934489), wk = 0.0029674 k( 247) = ( 0.5000000 0.2633933 0.3934489), wk = 0.0029674 k( 248) = ( 0.5000000 0.2502236 0.3934489), wk = 0.0029674 k( 249) = ( 0.5000000 0.2370539 0.3934489), wk = 0.0029674 k( 250) = ( 0.5000000 0.2238843 0.3934489), wk = 0.0029674 k( 251) = ( 0.5000000 0.2107146 0.3934489), wk = 0.0029674 k( 252) = ( 0.5000000 0.1975449 0.3934489), wk = 0.0029674 k( 253) = ( 0.5000000 0.1843753 0.3934489), wk = 0.0029674 k( 254) = ( 0.5000000 0.1712056 0.3934489), wk = 0.0029674 k( 255) = ( 0.5000000 0.1580360 0.3934489), wk = 0.0029674 k( 256) = ( 0.5000000 0.1448663 0.3934489), wk = 0.0029674 k( 257) = ( 0.5000000 0.1316966 0.3934489), wk = 0.0029674 k( 258) = ( 0.5000000 0.1185270 0.3934489), wk = 0.0029674 k( 259) = ( 0.5000000 0.1053573 0.3934489), wk = 0.0029674 k( 260) = ( 0.5000000 0.0921876 0.3934489), wk = 0.0029674 k( 261) = ( 0.5000000 0.0790180 0.3934489), wk = 0.0029674 k( 262) = ( 0.5000000 0.0658483 0.3934489), wk = 0.0029674 k( 263) = ( 0.5000000 0.0526787 0.3934489), wk = 0.0029674 k( 264) = ( 0.5000000 0.0395090 0.3934489), wk = 0.0029674 k( 265) = ( 0.5000000 0.0263393 0.3934489), wk = 0.0029674 k( 266) = ( 0.5000000 0.0131697 0.3934489), wk = 0.0029674 k( 267) = ( 0.5000000 -0.0000000 0.3934489), wk = 0.0029674 k( 268) = ( 0.5000000 -0.0000000 0.3934489), wk = 0.0029674 k( 269) = ( 0.5000000 -0.0000000 0.3803340), wk = 0.0029674 k( 270) = ( 0.5000000 -0.0000000 0.3672190), wk = 0.0029674 k( 271) = ( 0.5000000 -0.0000000 0.3541040), wk = 0.0029674 k( 272) = ( 0.5000000 -0.0000000 0.3409891), wk = 0.0029674 k( 273) = ( 0.5000000 -0.0000000 0.3278741), wk = 0.0029674 k( 274) = ( 0.5000000 -0.0000000 0.3147591), wk = 0.0029674 k( 275) = ( 0.5000000 -0.0000000 0.3016442), wk = 0.0029674 k( 276) = ( 0.5000000 -0.0000000 0.2885292), wk = 0.0029674 k( 277) = ( 0.5000000 -0.0000000 0.2754142), wk = 0.0029674 k( 278) = ( 0.5000000 -0.0000000 0.2622993), wk = 0.0029674 k( 279) = ( 0.5000000 -0.0000000 0.2491843), wk = 0.0029674 k( 280) = ( 0.5000000 -0.0000000 0.2360694), wk = 0.0029674 k( 281) = ( 0.5000000 -0.0000000 0.2229544), wk = 0.0029674 k( 282) = ( 0.5000000 -0.0000000 0.2098394), wk = 0.0029674 k( 283) = ( 0.5000000 -0.0000000 0.1967245), wk = 0.0029674 k( 284) = ( 0.5000000 -0.0000000 0.1836095), wk = 0.0029674 k( 285) = ( 0.5000000 -0.0000000 0.1704945), wk = 0.0029674 k( 286) = ( 0.5000000 -0.0000000 0.1573796), wk = 0.0029674 k( 287) = ( 0.5000000 -0.0000000 0.1442646), wk = 0.0029674 k( 288) = ( 0.5000000 -0.0000000 0.1311496), wk = 0.0029674 k( 289) = ( 0.5000000 -0.0000000 0.1180347), wk = 0.0029674 k( 290) = ( 0.5000000 -0.0000000 0.1049197), wk = 0.0029674 k( 291) = ( 0.5000000 -0.0000000 0.0918048), wk = 0.0029674 k( 292) = ( 0.5000000 -0.0000000 0.0786898), wk = 0.0029674 k( 293) = ( 0.5000000 -0.0000000 0.0655748), wk = 0.0029674 k( 294) = ( 0.5000000 -0.0000000 0.0524599), wk = 0.0029674 k( 295) = ( 0.5000000 -0.0000000 0.0393449), wk = 0.0029674 k( 296) = ( 0.5000000 -0.0000000 0.0262299), wk = 0.0029674 k( 297) = ( 0.5000000 -0.0000000 0.0131150), wk = 0.0029674 k( 298) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0029674 k( 299) = ( 0.0000000 0.0000000 0.3934489), wk = 0.0029674 k( 300) = ( 0.0131579 -0.0000000 0.3934489), wk = 0.0029674 k( 301) = ( 0.0263158 -0.0000000 0.3934489), wk = 0.0029674 k( 302) = ( 0.0394737 -0.0000000 0.3934489), wk = 0.0029674 k( 303) = ( 0.0526316 -0.0000000 0.3934489), wk = 0.0029674 k( 304) = ( 0.0657895 -0.0000000 0.3934489), wk = 0.0029674 k( 305) = ( 0.0789474 -0.0000000 0.3934489), wk = 0.0029674 k( 306) = ( 0.0921053 -0.0000000 0.3934489), wk = 0.0029674 k( 307) = ( 0.1052632 -0.0000000 0.3934489), wk = 0.0029674 k( 308) = ( 0.1184210 -0.0000000 0.3934489), wk = 0.0029674 k( 309) = ( 0.1315790 -0.0000000 0.3934489), wk = 0.0029674 k( 310) = ( 0.1447368 -0.0000000 0.3934489), wk = 0.0029674 k( 311) = ( 0.1578947 -0.0000000 0.3934489), wk = 0.0029674 k( 312) = ( 0.1710526 -0.0000000 0.3934489), wk = 0.0029674 k( 313) = ( 0.1842105 -0.0000000 0.3934489), wk = 0.0029674 k( 314) = ( 0.1973684 -0.0000000 0.3934489), wk = 0.0029674 k( 315) = ( 0.2105263 -0.0000000 0.3934489), wk = 0.0029674 k( 316) = ( 0.2236842 -0.0000000 0.3934489), wk = 0.0029674 k( 317) = ( 0.2368421 -0.0000000 0.3934489), wk = 0.0029674 k( 318) = ( 0.2500000 -0.0000000 0.3934489), wk = 0.0029674 k( 319) = ( 0.2631579 -0.0000000 0.3934489), wk = 0.0029674 k( 320) = ( 0.2763158 -0.0000000 0.3934489), wk = 0.0029674 k( 321) = ( 0.2894737 -0.0000000 0.3934489), wk = 0.0029674 k( 322) = ( 0.3026316 -0.0000000 0.3934489), wk = 0.0029674 k( 323) = ( 0.3157895 -0.0000000 0.3934489), wk = 0.0029674 k( 324) = ( 0.3289474 -0.0000000 0.3934489), wk = 0.0029674 k( 325) = ( 0.3421053 -0.0000000 0.3934489), wk = 0.0029674 k( 326) = ( 0.3552632 -0.0000000 0.3934489), wk = 0.0029674 k( 327) = ( 0.3684211 -0.0000000 0.3934489), wk = 0.0029674 k( 328) = ( 0.3815789 -0.0000000 0.3934489), wk = 0.0029674 k( 329) = ( 0.3947368 -0.0000000 0.3934489), wk = 0.0029674 k( 330) = ( 0.4078947 -0.0000000 0.3934489), wk = 0.0029674 k( 331) = ( 0.4210526 -0.0000000 0.3934489), wk = 0.0029674 k( 332) = ( 0.4342105 -0.0000000 0.3934489), wk = 0.0029674 k( 333) = ( 0.4473684 -0.0000000 0.3934489), wk = 0.0029674 k( 334) = ( 0.4605263 -0.0000000 0.3934489), wk = 0.0029674 k( 335) = ( 0.4736842 -0.0000000 0.3934489), wk = 0.0029674 k( 336) = ( 0.4868421 -0.0000000 0.3934489), wk = 0.0029674 k( 337) = ( 0.5000000 -0.0000000 0.3934489), wk = 0.0029674 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 2) = ( 0.0000000 0.0000000 0.0166667), wk = 0.0029674 k( 3) = ( 0.0000000 0.0000000 0.0333333), wk = 0.0029674 k( 4) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0029674 k( 5) = ( 0.0000000 0.0000000 0.0666667), wk = 0.0029674 k( 6) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0029674 k( 7) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0029674 k( 8) = ( 0.0000000 0.0000000 0.1166667), wk = 0.0029674 k( 9) = ( 0.0000000 0.0000000 0.1333333), wk = 0.0029674 k( 10) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0029674 k( 11) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0029674 k( 12) = ( 0.0000000 0.0000000 0.1833333), wk = 0.0029674 k( 13) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0029674 k( 14) = ( 0.0000000 0.0000000 0.2166667), wk = 0.0029674 k( 15) = ( 0.0000000 0.0000000 0.2333333), wk = 0.0029674 k( 16) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0029674 k( 17) = ( 0.0000000 0.0000000 0.2666667), wk = 0.0029674 k( 18) = ( 0.0000000 0.0000000 0.2833333), wk = 0.0029674 k( 19) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0029674 k( 20) = ( 0.0000000 0.0000000 0.3166667), wk = 0.0029674 k( 21) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0029674 k( 22) = ( 0.0000000 0.0000000 0.3500000), wk = 0.0029674 k( 23) = ( 0.0000000 0.0000000 0.3666667), wk = 0.0029674 k( 24) = ( 0.0000000 0.0000000 0.3833333), wk = 0.0029674 k( 25) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0029674 k( 26) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0029674 k( 27) = ( 0.0000000 0.0000000 0.4333333), wk = 0.0029674 k( 28) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0029674 k( 29) = ( 0.0000000 0.0000000 0.4666667), wk = 0.0029674 k( 30) = ( 0.0000000 0.0000000 0.4833333), wk = 0.0029674 k( 31) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029674 k( 32) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029674 k( 33) = ( 0.0000000 0.0103021 0.5045440), wk = 0.0029674 k( 34) = ( 0.0000000 0.0206043 0.5090880), wk = 0.0029674 k( 35) = ( 0.0000000 0.0309064 0.5136319), wk = 0.0029674 k( 36) = ( 0.0000000 0.0412085 0.5181759), wk = 0.0029674 k( 37) = ( 0.0000000 0.0515106 0.5227199), wk = 0.0029674 k( 38) = ( 0.0000000 0.0618128 0.5272639), wk = 0.0029674 k( 39) = ( 0.0000000 0.0721149 0.5318079), wk = 0.0029674 k( 40) = ( 0.0000000 0.0824170 0.5363519), wk = 0.0029674 k( 41) = ( 0.0000000 0.0927191 0.5408958), wk = 0.0029674 k( 42) = ( 0.0000000 0.1030213 0.5454398), wk = 0.0029674 k( 43) = ( 0.0000000 0.1133234 0.5499838), wk = 0.0029674 k( 44) = ( 0.0000000 0.1236255 0.5545278), wk = 0.0029674 k( 45) = ( 0.0000000 0.1339277 0.5590718), wk = 0.0029674 k( 46) = ( 0.0000000 0.1442298 0.5636158), wk = 0.0029674 k( 47) = ( 0.0000000 0.1545319 0.5681597), wk = 0.0029674 k( 48) = ( 0.0000000 0.1648340 0.5727037), wk = 0.0029674 k( 49) = ( 0.0000000 0.1751362 0.5772477), wk = 0.0029674 k( 50) = ( 0.0000000 0.1854383 0.5817917), wk = 0.0029674 k( 51) = ( 0.0000000 0.1957404 0.5863357), wk = 0.0029674 k( 52) = ( 0.0000000 0.2060425 0.5908797), wk = 0.0029674 k( 53) = ( 0.0000000 0.2163447 0.5954236), wk = 0.0029674 k( 54) = ( 0.0000000 0.2266468 0.5999676), wk = 0.0029674 k( 55) = ( 0.0000000 0.2369489 0.6045116), wk = 0.0029674 k( 56) = ( 0.0000000 0.2472510 0.6090556), wk = 0.0029674 k( 57) = ( 0.0000000 0.2575532 0.6135996), wk = 0.0029674 k( 58) = ( 0.0000000 0.2678553 0.6181435), wk = 0.0029674 k( 59) = ( 0.0000000 0.2781574 0.6226875), wk = 0.0029674 k( 60) = ( 0.0000000 0.2884596 0.6272315), wk = 0.0029674 k( 61) = ( 0.0000000 0.2987617 0.6317755), wk = 0.0029674 k( 62) = ( 0.0000000 0.3090638 0.6363195), wk = 0.0029674 k( 63) = ( 0.0000000 0.3193659 0.6408635), wk = 0.0029674 k( 64) = ( 0.0000000 0.3296681 0.6454074), wk = 0.0029674 k( 65) = ( 0.0000000 0.3399702 0.6499514), wk = 0.0029674 k( 66) = ( 0.0000000 0.3502723 0.6544954), wk = 0.0029674 k( 67) = ( 0.0000000 0.3605744 0.6590394), wk = 0.0029674 k( 68) = ( 0.0000000 0.3708766 0.6635834), wk = 0.0029674 k( 69) = ( 0.0000000 0.3811787 0.6681274), wk = 0.0029674 k( 70) = ( 0.0000000 0.3914808 0.6726714), wk = 0.0029674 k( 71) = ( 0.0000000 0.4017829 0.6772153), wk = 0.0029674 k( 72) = ( 0.0000000 0.4120851 0.6817593), wk = 0.0029674 k( 73) = ( 0.0000000 0.4223872 0.6863033), wk = 0.0029674 k( 74) = ( 0.0000000 0.4326893 0.6908473), wk = 0.0029674 k( 75) = ( 0.0000000 0.4429915 0.6953913), wk = 0.0029674 k( 76) = ( 0.0000000 0.4532936 0.6999353), wk = 0.0029674 k( 77) = ( 0.0000000 0.4532936 0.6999353), wk = 0.0029674 k( 78) = ( 0.0000000 0.4566297 0.6856542), wk = 0.0029674 k( 79) = ( 0.0000000 0.4599659 0.6713731), wk = 0.0029674 k( 80) = ( 0.0000000 0.4633021 0.6570920), wk = 0.0029674 k( 81) = ( 0.0000000 0.4666383 0.6428109), wk = 0.0029674 k( 82) = ( 0.0000000 0.4699744 0.6285298), wk = 0.0029674 k( 83) = ( 0.0000000 0.4733106 0.6142487), wk = 0.0029674 k( 84) = ( 0.0000000 0.4766468 0.5999676), wk = 0.0029674 k( 85) = ( 0.0000000 0.4799830 0.5856865), wk = 0.0029674 k( 86) = ( 0.0000000 0.4833191 0.5714054), wk = 0.0029674 k( 87) = ( 0.0000000 0.4866553 0.5571244), wk = 0.0029674 k( 88) = ( 0.0000000 0.4899915 0.5428433), wk = 0.0029674 k( 89) = ( 0.0000000 0.4933277 0.5285622), wk = 0.0029674 k( 90) = ( 0.0000000 0.4966638 0.5142811), wk = 0.0029674 k( 91) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0029674 k( 92) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0029674 k( 93) = ( 0.0131579 0.5000000 0.5000000), wk = 0.0029674 k( 94) = ( 0.0263158 0.5000000 0.5000000), wk = 0.0029674 k( 95) = ( 0.0394737 0.5000000 0.5000000), wk = 0.0029674 k( 96) = ( 0.0526316 0.5000000 0.5000000), wk = 0.0029674 k( 97) = ( 0.0657895 0.5000000 0.5000000), wk = 0.0029674 k( 98) = ( 0.0789474 0.5000000 0.5000000), wk = 0.0029674 k( 99) = ( 0.0921053 0.5000000 0.5000000), wk = 0.0029674 k( 100) = ( 0.1052632 0.5000000 0.5000000), wk = 0.0029674 k( 101) = ( 0.1184210 0.5000000 0.5000000), wk = 0.0029674 k( 102) = ( 0.1315790 0.5000000 0.5000000), wk = 0.0029674 k( 103) = ( 0.1447368 0.5000000 0.5000000), wk = 0.0029674 k( 104) = ( 0.1578947 0.5000000 0.5000000), wk = 0.0029674 k( 105) = ( 0.1710526 0.5000000 0.5000000), wk = 0.0029674 k( 106) = ( 0.1842105 0.5000000 0.5000000), wk = 0.0029674 k( 107) = ( 0.1973684 0.5000000 0.5000000), wk = 0.0029674 k( 108) = ( 0.2105263 0.5000000 0.5000000), wk = 0.0029674 k( 109) = ( 0.2236842 0.5000000 0.5000000), wk = 0.0029674 k( 110) = ( 0.2368421 0.5000000 0.5000000), wk = 0.0029674 k( 111) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0029674 k( 112) = ( 0.2631579 0.5000000 0.5000000), wk = 0.0029674 k( 113) = ( 0.2763158 0.5000000 0.5000000), wk = 0.0029674 k( 114) = ( 0.2894737 0.5000000 0.5000000), wk = 0.0029674 k( 115) = ( 0.3026316 0.5000000 0.5000000), wk = 0.0029674 k( 116) = ( 0.3157895 0.5000000 0.5000000), wk = 0.0029674 k( 117) = ( 0.3289474 0.5000000 0.5000000), wk = 0.0029674 k( 118) = ( 0.3421053 0.5000000 0.5000000), wk = 0.0029674 k( 119) = ( 0.3552632 0.5000000 0.5000000), wk = 0.0029674 k( 120) = ( 0.3684211 0.5000000 0.5000000), wk = 0.0029674 k( 121) = ( 0.3815789 0.5000000 0.5000000), wk = 0.0029674 k( 122) = ( 0.3947368 0.5000000 0.5000000), wk = 0.0029674 k( 123) = ( 0.4078947 0.5000000 0.5000000), wk = 0.0029674 k( 124) = ( 0.4210526 0.5000000 0.5000000), wk = 0.0029674 k( 125) = ( 0.4342105 0.5000000 0.5000000), wk = 0.0029674 k( 126) = ( 0.4473684 0.5000000 0.5000000), wk = 0.0029674 k( 127) = ( 0.4605263 0.5000000 0.5000000), wk = 0.0029674 k( 128) = ( 0.4736842 0.5000000 0.5000000), wk = 0.0029674 k( 129) = ( 0.4868421 0.5000000 0.5000000), wk = 0.0029674 k( 130) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 131) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 132) = ( 0.5000000 0.5033362 0.4857189), wk = 0.0029674 k( 133) = ( 0.5000000 0.5066723 0.4714378), wk = 0.0029674 k( 134) = ( 0.5000000 0.5100085 0.4571567), wk = 0.0029674 k( 135) = ( 0.5000000 0.5133447 0.4428756), wk = 0.0029674 k( 136) = ( 0.5000000 0.5166809 0.4285946), wk = 0.0029674 k( 137) = ( 0.5000000 0.5200170 0.4143135), wk = 0.0029674 k( 138) = ( 0.5000000 0.5233532 0.4000324), wk = 0.0029674 k( 139) = ( 0.5000000 0.5266894 0.3857513), wk = 0.0029674 k( 140) = ( 0.5000000 0.5300255 0.3714702), wk = 0.0029674 k( 141) = ( 0.5000000 0.5333617 0.3571891), wk = 0.0029674 k( 142) = ( 0.5000000 0.5366979 0.3429080), wk = 0.0029674 k( 143) = ( 0.5000000 0.5400341 0.3286269), wk = 0.0029674 k( 144) = ( 0.5000000 0.5433703 0.3143458), wk = 0.0029674 k( 145) = ( 0.5000000 0.5467064 0.3000647), wk = 0.0029674 k( 146) = ( 0.5000000 0.5467064 0.3000647), wk = 0.0029674 k( 147) = ( 0.5000000 0.5441116 0.2833945), wk = 0.0029674 k( 148) = ( 0.5000000 0.5415168 0.2667242), wk = 0.0029674 k( 149) = ( 0.5000000 0.5389220 0.2500540), wk = 0.0029674 k( 150) = ( 0.5000000 0.5363272 0.2333837), wk = 0.0029674 k( 151) = ( 0.5000000 0.5337324 0.2167134), wk = 0.0029674 k( 152) = ( 0.5000000 0.5311376 0.2000432), wk = 0.0029674 k( 153) = ( 0.5000000 0.5285428 0.1833729), wk = 0.0029674 k( 154) = ( 0.5000000 0.5259480 0.1667026), wk = 0.0029674 k( 155) = ( 0.5000000 0.5233532 0.1500324), wk = 0.0029674 k( 156) = ( 0.5000000 0.5207584 0.1333621), wk = 0.0029674 k( 157) = ( 0.5000000 0.5181636 0.1166919), wk = 0.0029674 k( 158) = ( 0.5000000 0.5155688 0.1000216), wk = 0.0029674 k( 159) = ( 0.5000000 0.5129740 0.0833513), wk = 0.0029674 k( 160) = ( 0.5000000 0.5103792 0.0666811), wk = 0.0029674 k( 161) = ( 0.5000000 0.5077844 0.0500108), wk = 0.0029674 k( 162) = ( 0.5000000 0.5051896 0.0333405), wk = 0.0029674 k( 163) = ( 0.5000000 0.5025948 0.0166703), wk = 0.0029674 k( 164) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0029674 k( 165) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0029674 k( 166) = ( 0.4868421 0.5000000 -0.0000000), wk = 0.0029674 k( 167) = ( 0.4736842 0.5000000 -0.0000000), wk = 0.0029674 k( 168) = ( 0.4605263 0.5000000 -0.0000000), wk = 0.0029674 k( 169) = ( 0.4473684 0.5000000 -0.0000000), wk = 0.0029674 k( 170) = ( 0.4342105 0.5000000 -0.0000000), wk = 0.0029674 k( 171) = ( 0.4210526 0.5000000 -0.0000000), wk = 0.0029674 k( 172) = ( 0.4078947 0.5000000 -0.0000000), wk = 0.0029674 k( 173) = ( 0.3947368 0.5000000 -0.0000000), wk = 0.0029674 k( 174) = ( 0.3815789 0.5000000 -0.0000000), wk = 0.0029674 k( 175) = ( 0.3684211 0.5000000 -0.0000000), wk = 0.0029674 k( 176) = ( 0.3552632 0.5000000 -0.0000000), wk = 0.0029674 k( 177) = ( 0.3421053 0.5000000 -0.0000000), wk = 0.0029674 k( 178) = ( 0.3289474 0.5000000 -0.0000000), wk = 0.0029674 k( 179) = ( 0.3157895 0.5000000 -0.0000000), wk = 0.0029674 k( 180) = ( 0.3026316 0.5000000 -0.0000000), wk = 0.0029674 k( 181) = ( 0.2894737 0.5000000 -0.0000000), wk = 0.0029674 k( 182) = ( 0.2763158 0.5000000 -0.0000000), wk = 0.0029674 k( 183) = ( 0.2631579 0.5000000 -0.0000000), wk = 0.0029674 k( 184) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0029674 k( 185) = ( 0.2368421 0.5000000 -0.0000000), wk = 0.0029674 k( 186) = ( 0.2236842 0.5000000 -0.0000000), wk = 0.0029674 k( 187) = ( 0.2105263 0.5000000 -0.0000000), wk = 0.0029674 k( 188) = ( 0.1973684 0.5000000 -0.0000000), wk = 0.0029674 k( 189) = ( 0.1842105 0.5000000 -0.0000000), wk = 0.0029674 k( 190) = ( 0.1710526 0.5000000 0.0000000), wk = 0.0029674 k( 191) = ( 0.1578947 0.5000000 0.0000000), wk = 0.0029674 k( 192) = ( 0.1447368 0.5000000 0.0000000), wk = 0.0029674 k( 193) = ( 0.1315790 0.5000000 0.0000000), wk = 0.0029674 k( 194) = ( 0.1184210 0.5000000 0.0000000), wk = 0.0029674 k( 195) = ( 0.1052632 0.5000000 -0.0000000), wk = 0.0029674 k( 196) = ( 0.0921053 0.5000000 -0.0000000), wk = 0.0029674 k( 197) = ( 0.0789474 0.5000000 -0.0000000), wk = 0.0029674 k( 198) = ( 0.0657895 0.5000000 -0.0000000), wk = 0.0029674 k( 199) = ( 0.0526316 0.5000000 -0.0000000), wk = 0.0029674 k( 200) = ( 0.0394737 0.5000000 -0.0000000), wk = 0.0029674 k( 201) = ( 0.0263158 0.5000000 -0.0000000), wk = 0.0029674 k( 202) = ( 0.0131579 0.5000000 -0.0000000), wk = 0.0029674 k( 203) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0029674 k( 204) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0029674 k( 205) = ( 0.0000000 0.5025948 0.0166703), wk = 0.0029674 k( 206) = ( 0.0000000 0.5051896 0.0333405), wk = 0.0029674 k( 207) = ( 0.0000000 0.5077844 0.0500108), wk = 0.0029674 k( 208) = ( 0.0000000 0.5103792 0.0666811), wk = 0.0029674 k( 209) = ( 0.0000000 0.5129740 0.0833513), wk = 0.0029674 k( 210) = ( 0.0000000 0.5155688 0.1000216), wk = 0.0029674 k( 211) = ( 0.0000000 0.5181636 0.1166919), wk = 0.0029674 k( 212) = ( 0.0000000 0.5207584 0.1333621), wk = 0.0029674 k( 213) = ( 0.0000000 0.5233532 0.1500324), wk = 0.0029674 k( 214) = ( 0.0000000 0.5259480 0.1667026), wk = 0.0029674 k( 215) = ( 0.0000000 0.5285428 0.1833729), wk = 0.0029674 k( 216) = ( 0.0000000 0.5311376 0.2000432), wk = 0.0029674 k( 217) = ( 0.0000000 0.5337324 0.2167134), wk = 0.0029674 k( 218) = ( 0.0000000 0.5363272 0.2333837), wk = 0.0029674 k( 219) = ( 0.0000000 0.5389220 0.2500540), wk = 0.0029674 k( 220) = ( 0.0000000 0.5415168 0.2667242), wk = 0.0029674 k( 221) = ( 0.0000000 0.5441116 0.2833945), wk = 0.0029674 k( 222) = ( 0.0000000 0.5467064 0.3000647), wk = 0.0029674 k( 223) = ( 0.5000000 0.4532936 0.6999353), wk = 0.0029674 k( 224) = ( 0.5000000 0.4429915 0.6953913), wk = 0.0029674 k( 225) = ( 0.5000000 0.4326893 0.6908473), wk = 0.0029674 k( 226) = ( 0.5000000 0.4223872 0.6863033), wk = 0.0029674 k( 227) = ( 0.5000000 0.4120851 0.6817593), wk = 0.0029674 k( 228) = ( 0.5000000 0.4017830 0.6772153), wk = 0.0029674 k( 229) = ( 0.5000000 0.3914808 0.6726714), wk = 0.0029674 k( 230) = ( 0.5000000 0.3811787 0.6681274), wk = 0.0029674 k( 231) = ( 0.5000000 0.3708766 0.6635834), wk = 0.0029674 k( 232) = ( 0.5000000 0.3605744 0.6590394), wk = 0.0029674 k( 233) = ( 0.5000000 0.3502723 0.6544954), wk = 0.0029674 k( 234) = ( 0.5000000 0.3399702 0.6499514), wk = 0.0029674 k( 235) = ( 0.5000000 0.3296681 0.6454074), wk = 0.0029674 k( 236) = ( 0.5000000 0.3193659 0.6408635), wk = 0.0029674 k( 237) = ( 0.5000000 0.3090638 0.6363195), wk = 0.0029674 k( 238) = ( 0.5000000 0.2987617 0.6317755), wk = 0.0029674 k( 239) = ( 0.5000000 0.2884596 0.6272315), wk = 0.0029674 k( 240) = ( 0.5000000 0.2781574 0.6226875), wk = 0.0029674 k( 241) = ( 0.5000000 0.2678553 0.6181436), wk = 0.0029674 k( 242) = ( 0.5000000 0.2575532 0.6135996), wk = 0.0029674 k( 243) = ( 0.5000000 0.2472510 0.6090556), wk = 0.0029674 k( 244) = ( 0.5000000 0.2369489 0.6045116), wk = 0.0029674 k( 245) = ( 0.5000000 0.2266468 0.5999676), wk = 0.0029674 k( 246) = ( 0.5000000 0.2163447 0.5954236), wk = 0.0029674 k( 247) = ( 0.5000000 0.2060425 0.5908797), wk = 0.0029674 k( 248) = ( 0.5000000 0.1957404 0.5863357), wk = 0.0029674 k( 249) = ( 0.5000000 0.1854383 0.5817917), wk = 0.0029674 k( 250) = ( 0.5000000 0.1751362 0.5772477), wk = 0.0029674 k( 251) = ( 0.5000000 0.1648340 0.5727037), wk = 0.0029674 k( 252) = ( 0.5000000 0.1545319 0.5681597), wk = 0.0029674 k( 253) = ( 0.5000000 0.1442298 0.5636158), wk = 0.0029674 k( 254) = ( 0.5000000 0.1339277 0.5590718), wk = 0.0029674 k( 255) = ( 0.5000000 0.1236255 0.5545278), wk = 0.0029674 k( 256) = ( 0.5000000 0.1133234 0.5499838), wk = 0.0029674 k( 257) = ( 0.5000000 0.1030213 0.5454398), wk = 0.0029674 k( 258) = ( 0.5000000 0.0927191 0.5408958), wk = 0.0029674 k( 259) = ( 0.5000000 0.0824170 0.5363519), wk = 0.0029674 k( 260) = ( 0.5000000 0.0721149 0.5318079), wk = 0.0029674 k( 261) = ( 0.5000000 0.0618128 0.5272639), wk = 0.0029674 k( 262) = ( 0.5000000 0.0515106 0.5227199), wk = 0.0029674 k( 263) = ( 0.5000000 0.0412085 0.5181759), wk = 0.0029674 k( 264) = ( 0.5000000 0.0309064 0.5136319), wk = 0.0029674 k( 265) = ( 0.5000000 0.0206043 0.5090880), wk = 0.0029674 k( 266) = ( 0.5000000 0.0103021 0.5045440), wk = 0.0029674 k( 267) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029674 k( 268) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029674 k( 269) = ( 0.5000000 0.0000000 0.4833333), wk = 0.0029674 k( 270) = ( 0.5000000 0.0000000 0.4666667), wk = 0.0029674 k( 271) = ( 0.5000000 0.0000000 0.4500000), wk = 0.0029674 k( 272) = ( 0.5000000 0.0000000 0.4333333), wk = 0.0029674 k( 273) = ( 0.5000000 0.0000000 0.4166667), wk = 0.0029674 k( 274) = ( 0.5000000 0.0000000 0.4000000), wk = 0.0029674 k( 275) = ( 0.5000000 0.0000000 0.3833333), wk = 0.0029674 k( 276) = ( 0.5000000 0.0000000 0.3666667), wk = 0.0029674 k( 277) = ( 0.5000000 0.0000000 0.3500000), wk = 0.0029674 k( 278) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0029674 k( 279) = ( 0.5000000 0.0000000 0.3166667), wk = 0.0029674 k( 280) = ( 0.5000000 0.0000000 0.3000000), wk = 0.0029674 k( 281) = ( 0.5000000 0.0000000 0.2833333), wk = 0.0029674 k( 282) = ( 0.5000000 0.0000000 0.2666667), wk = 0.0029674 k( 283) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0029674 k( 284) = ( 0.5000000 0.0000000 0.2333333), wk = 0.0029674 k( 285) = ( 0.5000000 0.0000000 0.2166667), wk = 0.0029674 k( 286) = ( 0.5000000 0.0000000 0.2000000), wk = 0.0029674 k( 287) = ( 0.5000000 0.0000000 0.1833333), wk = 0.0029674 k( 288) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0029674 k( 289) = ( 0.5000000 0.0000000 0.1500000), wk = 0.0029674 k( 290) = ( 0.5000000 0.0000000 0.1333333), wk = 0.0029674 k( 291) = ( 0.5000000 0.0000000 0.1166667), wk = 0.0029674 k( 292) = ( 0.5000000 0.0000000 0.1000000), wk = 0.0029674 k( 293) = ( 0.5000000 0.0000000 0.0833333), wk = 0.0029674 k( 294) = ( 0.5000000 0.0000000 0.0666667), wk = 0.0029674 k( 295) = ( 0.5000000 0.0000000 0.0500000), wk = 0.0029674 k( 296) = ( 0.5000000 0.0000000 0.0333333), wk = 0.0029674 k( 297) = ( 0.5000000 0.0000000 0.0166667), wk = 0.0029674 k( 298) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0029674 k( 299) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029674 k( 300) = ( 0.0131579 -0.0000000 0.5000000), wk = 0.0029674 k( 301) = ( 0.0263158 0.0000000 0.5000000), wk = 0.0029674 k( 302) = ( 0.0394737 -0.0000000 0.5000000), wk = 0.0029674 k( 303) = ( 0.0526316 0.0000000 0.5000000), wk = 0.0029674 k( 304) = ( 0.0657895 0.0000000 0.5000000), wk = 0.0029674 k( 305) = ( 0.0789474 -0.0000000 0.5000000), wk = 0.0029674 k( 306) = ( 0.0921053 0.0000000 0.5000000), wk = 0.0029674 k( 307) = ( 0.1052632 0.0000000 0.5000000), wk = 0.0029674 k( 308) = ( 0.1184210 0.0000000 0.5000000), wk = 0.0029674 k( 309) = ( 0.1315790 -0.0000000 0.5000000), wk = 0.0029674 k( 310) = ( 0.1447368 0.0000000 0.5000000), wk = 0.0029674 k( 311) = ( 0.1578947 -0.0000000 0.5000000), wk = 0.0029674 k( 312) = ( 0.1710526 -0.0000000 0.5000000), wk = 0.0029674 k( 313) = ( 0.1842105 -0.0000000 0.5000000), wk = 0.0029674 k( 314) = ( 0.1973684 0.0000000 0.5000000), wk = 0.0029674 k( 315) = ( 0.2105263 0.0000000 0.5000000), wk = 0.0029674 k( 316) = ( 0.2236842 -0.0000000 0.5000000), wk = 0.0029674 k( 317) = ( 0.2368421 0.0000000 0.5000000), wk = 0.0029674 k( 318) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0029674 k( 319) = ( 0.2631579 -0.0000000 0.5000000), wk = 0.0029674 k( 320) = ( 0.2763158 -0.0000000 0.5000000), wk = 0.0029674 k( 321) = ( 0.2894737 0.0000000 0.5000000), wk = 0.0029674 k( 322) = ( 0.3026316 -0.0000000 0.5000000), wk = 0.0029674 k( 323) = ( 0.3157895 -0.0000000 0.5000000), wk = 0.0029674 k( 324) = ( 0.3289474 -0.0000000 0.5000000), wk = 0.0029674 k( 325) = ( 0.3421053 -0.0000000 0.5000000), wk = 0.0029674 k( 326) = ( 0.3552632 -0.0000000 0.5000000), wk = 0.0029674 k( 327) = ( 0.3684211 0.0000000 0.5000000), wk = 0.0029674 k( 328) = ( 0.3815789 -0.0000000 0.5000000), wk = 0.0029674 k( 329) = ( 0.3947368 0.0000000 0.5000000), wk = 0.0029674 k( 330) = ( 0.4078947 0.0000000 0.5000000), wk = 0.0029674 k( 331) = ( 0.4210526 -0.0000000 0.5000000), wk = 0.0029674 k( 332) = ( 0.4342105 0.0000000 0.5000000), wk = 0.0029674 k( 333) = ( 0.4473684 -0.0000000 0.5000000), wk = 0.0029674 k( 334) = ( 0.4605263 -0.0000000 0.5000000), wk = 0.0029674 k( 335) = ( 0.4736842 0.0000000 0.5000000), wk = 0.0029674 k( 336) = ( 0.4868421 -0.0000000 0.5000000), wk = 0.0029674 k( 337) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029674 Dense grid: 29225 G-vectors FFT dimensions: ( 40, 30, 54) Smooth grid: 22727 G-vectors FFT dimensions: ( 36, 27, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 160, 38) NL pseudopotentials 0.12 Mb ( 80, 100) Each V/rho on FFT grid 0.04 Mb ( 2400) Each G-vector array 0.01 Mb ( 811) G-vector shells 0.01 Mb ( 779) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 160, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.12 Mb ( 100, 2, 38) The potential is recalculated from file : ./ZrCu.save/charge-density.dat Starting wfc are 72 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.2 secs Computing kpt #: 2 total cpu time spent up to now is 2.6 secs Computing kpt #: 3 total cpu time spent up to now is 3.0 secs Computing kpt #: 4 total cpu time spent up to now is 3.4 secs Computing kpt #: 5 total cpu time spent up to now is 3.8 secs Computing kpt #: 6 total cpu time spent up to now is 4.2 secs Computing kpt #: 7 total cpu time spent up to now is 4.7 secs Computing kpt #: 8 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 5.6 secs Computing kpt #: 9 total cpu time spent up to now is 6.1 secs Computing kpt #: 10 total cpu time spent up to now is 6.5 secs Computing kpt #: 11 total cpu time spent up to now is 6.8 secs Computing kpt #: 12 total cpu time spent up to now is 7.1 secs Computing kpt #: 13 total cpu time spent up to now is 7.4 secs Computing kpt #: 14 total cpu time spent up to now is 7.8 secs Computing kpt #: 15 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 8.7 secs Computing kpt #: 16 total cpu time spent up to now is 9.2 secs Computing kpt #: 17 total cpu time spent up to now is 9.5 secs Computing kpt #: 18 total cpu time spent up to now is 9.8 secs Computing kpt #: 19 total cpu time spent up to now is 10.1 secs Computing kpt #: 20 total cpu time spent up to now is 10.4 secs Computing kpt #: 21 total cpu time spent up to now is 10.6 secs Computing kpt #: 22 total cpu time spent up to now is 10.8 secs Computing kpt #: 23 total cpu time spent up to now is 11.1 secs Computing kpt #: 24 total cpu time spent up to now is 11.4 secs Computing kpt #: 25 total cpu time spent up to now is 11.6 secs Computing kpt #: 26 total cpu time spent up to now is 11.8 secs Computing kpt #: 27 total cpu time spent up to now is 12.1 secs Computing kpt #: 28 total cpu time spent up to now is 12.3 secs Computing kpt #: 29 total cpu time spent up to now is 12.5 secs Computing kpt #: 30 total cpu time spent up to now is 12.8 secs Computing kpt #: 31 total cpu time spent up to now is 13.0 secs Computing kpt #: 32 total cpu time spent up to now is 13.2 secs Computing kpt #: 33 total cpu time spent up to now is 13.5 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 13.9 secs Computing kpt #: 36 total cpu time spent up to now is 14.1 secs Computing kpt #: 37 total cpu time spent up to now is 14.4 secs Computing kpt #: 38 total cpu time spent up to now is 14.6 secs Computing kpt #: 39 total cpu time spent up to now is 14.9 secs Computing kpt #: 40 total cpu time spent up to now is 15.1 secs Computing kpt #: 41 total cpu time spent up to now is 15.3 secs Computing kpt #: 42 total cpu time spent up to now is 15.5 secs Computing kpt #: 43 total cpu time spent up to now is 15.8 secs Computing kpt #: 44 total cpu time spent up to now is 16.0 secs Computing kpt #: 45 total cpu time spent up to now is 16.2 secs Computing kpt #: 46 total cpu time spent up to now is 16.4 secs Computing kpt #: 47 total cpu time spent up to now is 16.7 secs Computing kpt #: 48 total cpu time spent up to now is 16.9 secs Computing kpt #: 49 total cpu time spent up to now is 17.1 secs Computing kpt #: 50 total cpu time spent up to now is 17.4 secs Computing kpt #: 51 total cpu time spent up to now is 17.6 secs Computing kpt #: 52 total cpu time spent up to now is 17.9 secs Computing kpt #: 53 total cpu time spent up to now is 18.1 secs Computing kpt #: 54 total cpu time spent up to now is 18.4 secs Computing kpt #: 55 total cpu time spent up to now is 18.6 secs Computing kpt #: 56 total cpu time spent up to now is 18.9 secs Computing kpt #: 57 total cpu time spent up to now is 19.2 secs Computing kpt #: 58 total cpu time spent up to now is 19.5 secs Computing kpt #: 59 total cpu time spent up to now is 19.7 secs Computing kpt #: 60 total cpu time spent up to now is 19.9 secs Computing kpt #: 61 total cpu time spent up to now is 20.2 secs Computing kpt #: 62 total cpu time spent up to now is 20.4 secs Computing kpt #: 63 total cpu time spent up to now is 20.6 secs Computing kpt #: 64 total cpu time spent up to now is 20.9 secs Computing kpt #: 65 total cpu time spent up to now is 21.1 secs Computing kpt #: 66 total cpu time spent up to now is 21.3 secs Computing kpt #: 67 total cpu time spent up to now is 21.6 secs Computing kpt #: 68 total cpu time spent up to now is 21.8 secs Computing kpt #: 69 total cpu time spent up to now is 22.0 secs Computing kpt #: 70 total cpu time spent up to now is 22.2 secs Computing kpt #: 71 total cpu time spent up to now is 22.5 secs Computing kpt #: 72 total cpu time spent up to now is 22.7 secs Computing kpt #: 73 total cpu time spent up to now is 22.9 secs Computing kpt #: 74 total cpu time spent up to now is 23.2 secs Computing kpt #: 75 total cpu time spent up to now is 23.4 secs Computing kpt #: 76 total cpu time spent up to now is 23.6 secs Computing kpt #: 77 total cpu time spent up to now is 23.9 secs Computing kpt #: 78 total cpu time spent up to now is 24.1 secs Computing kpt #: 79 total cpu time spent up to now is 24.4 secs Computing kpt #: 80 total cpu time spent up to now is 24.6 secs Computing kpt #: 81 total cpu time spent up to now is 24.9 secs Computing kpt #: 82 total cpu time spent up to now is 25.2 secs Computing kpt #: 83 total cpu time spent up to now is 25.5 secs Computing kpt #: 84 total cpu time spent up to now is 25.8 secs Computing kpt #: 85 total cpu time spent up to now is 26.2 secs Computing kpt #: 86 total cpu time spent up to now is 26.6 secs Computing kpt #: 87 total cpu time spent up to now is 27.0 secs Computing kpt #: 88 total cpu time spent up to now is 27.4 secs Computing kpt #: 89 total cpu time spent up to now is 27.8 secs Computing kpt #: 90 total cpu time spent up to now is 28.2 secs Computing kpt #: 91 total cpu time spent up to now is 28.7 secs Computing kpt #: 92 total cpu time spent up to now is 29.1 secs Computing kpt #: 93 total cpu time spent up to now is 29.5 secs Computing kpt #: 94 total cpu time spent up to now is 30.0 secs Computing kpt #: 95 total cpu time spent up to now is 30.5 secs Computing kpt #: 96 total cpu time spent up to now is 31.0 secs Computing kpt #: 97 total cpu time spent up to now is 31.4 secs Computing kpt #: 98 total cpu time spent up to now is 31.7 secs Computing kpt #: 99 total cpu time spent up to now is 32.0 secs Computing kpt #: 100 total cpu time spent up to now is 32.4 secs Computing kpt #: 101 total cpu time spent up to now is 32.7 secs Computing kpt #: 102 total cpu time spent up to now is 33.0 secs Computing kpt #: 103 total cpu time spent up to now is 33.2 secs Computing kpt #: 104 total cpu time spent up to now is 33.5 secs Computing kpt #: 105 total cpu time spent up to now is 33.8 secs Computing kpt #: 106 total cpu time spent up to now is 34.1 secs Computing kpt #: 107 total cpu time spent up to now is 34.4 secs Computing kpt #: 108 total cpu time spent up to now is 34.6 secs Computing kpt #: 109 total cpu time spent up to now is 34.9 secs Computing kpt #: 110 total cpu time spent up to now is 35.2 secs Computing kpt #: 111 total cpu time spent up to now is 35.4 secs Computing kpt #: 112 total cpu time spent up to now is 35.7 secs Computing kpt #: 113 total cpu time spent up to now is 35.9 secs Computing kpt #: 114 total cpu time spent up to now is 36.1 secs Computing kpt #: 115 total cpu time spent up to now is 36.4 secs Computing kpt #: 116 total cpu time spent up to now is 36.6 secs Computing kpt #: 117 total cpu time spent up to now is 36.9 secs Computing kpt #: 118 total cpu time spent up to now is 37.1 secs Computing kpt #: 119 total cpu time spent up to now is 37.3 secs Computing kpt #: 120 total cpu time spent up to now is 37.6 secs Computing kpt #: 121 total cpu time spent up to now is 37.8 secs Computing kpt #: 122 total cpu time spent up to now is 38.0 secs Computing kpt #: 123 total cpu time spent up to now is 38.3 secs Computing kpt #: 124 total cpu time spent up to now is 38.5 secs Computing kpt #: 125 total cpu time spent up to now is 38.7 secs Computing kpt #: 126 total cpu time spent up to now is 39.0 secs Computing kpt #: 127 total cpu time spent up to now is 39.3 secs Computing kpt #: 128 total cpu time spent up to now is 39.6 secs Computing kpt #: 129 total cpu time spent up to now is 40.0 secs Computing kpt #: 130 total cpu time spent up to now is 40.2 secs Computing kpt #: 131 total cpu time spent up to now is 40.4 secs Computing kpt #: 132 total cpu time spent up to now is 40.7 secs Computing kpt #: 133 total cpu time spent up to now is 40.9 secs Computing kpt #: 134 total cpu time spent up to now is 41.1 secs Computing kpt #: 135 total cpu time spent up to now is 41.4 secs Computing kpt #: 136 total cpu time spent up to now is 41.6 secs Computing kpt #: 137 total cpu time spent up to now is 41.9 secs Computing kpt #: 138 total cpu time spent up to now is 42.1 secs Computing kpt #: 139 total cpu time spent up to now is 42.3 secs Computing kpt #: 140 total cpu time spent up to now is 42.6 secs Computing kpt #: 141 total cpu time spent up to now is 42.8 secs Computing kpt #: 142 total cpu time spent up to now is 43.0 secs Computing kpt #: 143 total cpu time spent up to now is 43.3 secs Computing kpt #: 144 total cpu time spent up to now is 43.6 secs Computing kpt #: 145 total cpu time spent up to now is 43.9 secs Computing kpt #: 146 total cpu time spent up to now is 44.2 secs Computing kpt #: 147 total cpu time spent up to now is 44.5 secs Computing kpt #: 148 total cpu time spent up to now is 44.8 secs Computing kpt #: 149 total cpu time spent up to now is 45.1 secs Computing kpt #: 150 total cpu time spent up to now is 45.3 secs Computing kpt #: 151 total cpu time spent up to now is 45.6 secs Computing kpt #: 152 total cpu time spent up to now is 45.8 secs Computing kpt #: 153 total cpu time spent up to now is 46.1 secs Computing kpt #: 154 total cpu time spent up to now is 46.3 secs Computing kpt #: 155 total cpu time spent up to now is 46.6 secs Computing kpt #: 156 total cpu time spent up to now is 46.8 secs Computing kpt #: 157 total cpu time spent up to now is 47.0 secs Computing kpt #: 158 total cpu time spent up to now is 47.3 secs Computing kpt #: 159 total cpu time spent up to now is 47.5 secs Computing kpt #: 160 total cpu time spent up to now is 47.8 secs Computing kpt #: 161 total cpu time spent up to now is 48.0 secs Computing kpt #: 162 total cpu time spent up to now is 48.2 secs Computing kpt #: 163 total cpu time spent up to now is 48.5 secs Computing kpt #: 164 total cpu time spent up to now is 48.7 secs Computing kpt #: 165 total cpu time spent up to now is 48.9 secs Computing kpt #: 166 total cpu time spent up to now is 49.3 secs Computing kpt #: 167 total cpu time spent up to now is 49.7 secs Computing kpt #: 168 total cpu time spent up to now is 50.0 secs Computing kpt #: 169 total cpu time spent up to now is 50.2 secs Computing kpt #: 170 total cpu time spent up to now is 50.5 secs Computing kpt #: 171 total cpu time spent up to now is 50.7 secs Computing kpt #: 172 total cpu time spent up to now is 50.9 secs Computing kpt #: 173 total cpu time spent up to now is 51.2 secs Computing kpt #: 174 total cpu time spent up to now is 51.4 secs Computing kpt #: 175 total cpu time spent up to now is 51.6 secs Computing kpt #: 176 total cpu time spent up to now is 51.9 secs Computing kpt #: 177 total cpu time spent up to now is 52.1 secs Computing kpt #: 178 total cpu time spent up to now is 52.3 secs Computing kpt #: 179 total cpu time spent up to now is 52.6 secs Computing kpt #: 180 total cpu time spent up to now is 52.8 secs Computing kpt #: 181 total cpu time spent up to now is 53.1 secs Computing kpt #: 182 total cpu time spent up to now is 53.3 secs Computing kpt #: 183 total cpu time spent up to now is 53.5 secs Computing kpt #: 184 total cpu time spent up to now is 53.8 secs Computing kpt #: 185 total cpu time spent up to now is 54.0 secs Computing kpt #: 186 total cpu time spent up to now is 54.3 secs Computing kpt #: 187 total cpu time spent up to now is 54.5 secs Computing kpt #: 188 total cpu time spent up to now is 54.8 secs Computing kpt #: 189 total cpu time spent up to now is 55.1 secs Computing kpt #: 190 total cpu time spent up to now is 55.5 secs Computing kpt #: 191 total cpu time spent up to now is 56.0 secs Computing kpt #: 192 total cpu time spent up to now is 56.5 secs Computing kpt #: 193 total cpu time spent up to now is 57.0 secs Computing kpt #: 194 total cpu time spent up to now is 57.4 secs Computing kpt #: 195 total cpu time spent up to now is 57.8 secs Computing kpt #: 196 total cpu time spent up to now is 58.1 secs Computing kpt #: 197 total cpu time spent up to now is 58.3 secs Computing kpt #: 198 total cpu time spent up to now is 58.5 secs Computing kpt #: 199 total cpu time spent up to now is 58.8 secs Computing kpt #: 200 total cpu time spent up to now is 59.1 secs Computing kpt #: 201 total cpu time spent up to now is 59.3 secs Computing kpt #: 202 total cpu time spent up to now is 59.6 secs Computing kpt #: 203 total cpu time spent up to now is 59.8 secs Computing kpt #: 204 total cpu time spent up to now is 60.1 secs Computing kpt #: 205 total cpu time spent up to now is 60.3 secs Computing kpt #: 206 total cpu time spent up to now is 60.6 secs Computing kpt #: 207 total cpu time spent up to now is 60.8 secs Computing kpt #: 208 total cpu time spent up to now is 61.1 secs Computing kpt #: 209 total cpu time spent up to now is 61.3 secs Computing kpt #: 210 total cpu time spent up to now is 61.6 secs Computing kpt #: 211 total cpu time spent up to now is 62.0 secs Computing kpt #: 212 total cpu time spent up to now is 62.5 secs Computing kpt #: 213 total cpu time spent up to now is 62.9 secs Computing kpt #: 214 total cpu time spent up to now is 63.6 secs Computing kpt #: 215 total cpu time spent up to now is 64.0 secs Computing kpt #: 216 total cpu time spent up to now is 64.3 secs Computing kpt #: 217 total cpu time spent up to now is 64.6 secs Computing kpt #: 218 total cpu time spent up to now is 64.9 secs Computing kpt #: 219 total cpu time spent up to now is 65.1 secs Computing kpt #: 220 total cpu time spent up to now is 65.4 secs Computing kpt #: 221 total cpu time spent up to now is 65.6 secs Computing kpt #: 222 total cpu time spent up to now is 65.9 secs Computing kpt #: 223 total cpu time spent up to now is 66.2 secs Computing kpt #: 224 total cpu time spent up to now is 66.5 secs Computing kpt #: 225 total cpu time spent up to now is 67.0 secs Computing kpt #: 226 total cpu time spent up to now is 67.4 secs Computing kpt #: 227 total cpu time spent up to now is 68.0 secs Computing kpt #: 228 total cpu time spent up to now is 68.4 secs Computing kpt #: 229 total cpu time spent up to now is 68.8 secs Computing kpt #: 230 total cpu time spent up to now is 69.1 secs Computing kpt #: 231 total cpu time spent up to now is 69.4 secs Computing kpt #: 232 total cpu time spent up to now is 69.6 secs Computing kpt #: 233 total cpu time spent up to now is 69.9 secs Computing kpt #: 234 total cpu time spent up to now is 70.2 secs Computing kpt #: 235 total cpu time spent up to now is 70.5 secs Computing kpt #: 236 total cpu time spent up to now is 70.7 secs Computing kpt #: 237 total cpu time spent up to now is 71.0 secs Computing kpt #: 238 total cpu time spent up to now is 71.3 secs Computing kpt #: 239 total cpu time spent up to now is 71.6 secs Computing kpt #: 240 total cpu time spent up to now is 71.8 secs Computing kpt #: 241 total cpu time spent up to now is 72.1 secs Computing kpt #: 242 total cpu time spent up to now is 72.4 secs Computing kpt #: 243 total cpu time spent up to now is 72.6 secs Computing kpt #: 244 total cpu time spent up to now is 72.9 secs Computing kpt #: 245 total cpu time spent up to now is 73.1 secs Computing kpt #: 246 total cpu time spent up to now is 73.4 secs Computing kpt #: 247 total cpu time spent up to now is 73.7 secs Computing kpt #: 248 total cpu time spent up to now is 74.1 secs Computing kpt #: 249 total cpu time spent up to now is 74.6 secs Computing kpt #: 250 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 75.4 secs Computing kpt #: 251 total cpu time spent up to now is 75.7 secs Computing kpt #: 252 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 76.6 secs Computing kpt #: 253 total cpu time spent up to now is 77.3 secs Computing kpt #: 254 total cpu time spent up to now is 78.1 secs Computing kpt #: 255 total cpu time spent up to now is 78.6 secs Computing kpt #: 256 total cpu time spent up to now is 79.3 secs Computing kpt #: 257 total cpu time spent up to now is 79.8 secs Computing kpt #: 258 total cpu time spent up to now is 80.6 secs Computing kpt #: 259 total cpu time spent up to now is 81.1 secs Computing kpt #: 260 total cpu time spent up to now is 81.6 secs Computing kpt #: 261 total cpu time spent up to now is 82.1 secs Computing kpt #: 262 total cpu time spent up to now is 82.6 secs Computing kpt #: 263 total cpu time spent up to now is 83.1 secs Computing kpt #: 264 total cpu time spent up to now is 83.6 secs Computing kpt #: 265 total cpu time spent up to now is 84.0 secs Computing kpt #: 266 total cpu time spent up to now is 84.5 secs Computing kpt #: 267 total cpu time spent up to now is 84.8 secs Computing kpt #: 268 total cpu time spent up to now is 85.1 secs Computing kpt #: 269 total cpu time spent up to now is 85.4 secs Computing kpt #: 270 total cpu time spent up to now is 85.7 secs Computing kpt #: 271 total cpu time spent up to now is 86.0 secs Computing kpt #: 272 total cpu time spent up to now is 86.5 secs Computing kpt #: 273 total cpu time spent up to now is 86.9 secs Computing kpt #: 274 total cpu time spent up to now is 87.2 secs Computing kpt #: 275 total cpu time spent up to now is 87.5 secs Computing kpt #: 276 total cpu time spent up to now is 87.7 secs Computing kpt #: 277 total cpu time spent up to now is 87.9 secs Computing kpt #: 278 total cpu time spent up to now is 88.2 secs Computing kpt #: 279 total cpu time spent up to now is 88.4 secs Computing kpt #: 280 total cpu time spent up to now is 88.6 secs Computing kpt #: 281 total cpu time spent up to now is 88.9 secs Computing kpt #: 282 total cpu time spent up to now is 89.1 secs Computing kpt #: 283 total cpu time spent up to now is 89.3 secs Computing kpt #: 284 total cpu time spent up to now is 89.6 secs Computing kpt #: 285 total cpu time spent up to now is 89.8 secs Computing kpt #: 286 total cpu time spent up to now is 90.1 secs Computing kpt #: 287 total cpu time spent up to now is 90.3 secs Computing kpt #: 288 total cpu time spent up to now is 90.6 secs Computing kpt #: 289 total cpu time spent up to now is 90.9 secs Computing kpt #: 290 total cpu time spent up to now is 91.1 secs Computing kpt #: 291 total cpu time spent up to now is 91.4 secs Computing kpt #: 292 total cpu time spent up to now is 91.6 secs Computing kpt #: 293 total cpu time spent up to now is 91.9 secs Computing kpt #: 294 total cpu time spent up to now is 92.1 secs Computing kpt #: 295 total cpu time spent up to now is 92.3 secs Computing kpt #: 296 total cpu time spent up to now is 92.6 secs Computing kpt #: 297 total cpu time spent up to now is 92.8 secs Computing kpt #: 298 total cpu time spent up to now is 93.1 secs Computing kpt #: 299 total cpu time spent up to now is 93.3 secs Computing kpt #: 300 total cpu time spent up to now is 93.5 secs Computing kpt #: 301 total cpu time spent up to now is 93.7 secs Computing kpt #: 302 total cpu time spent up to now is 93.9 secs Computing kpt #: 303 total cpu time spent up to now is 94.2 secs Computing kpt #: 304 total cpu time spent up to now is 94.4 secs Computing kpt #: 305 total cpu time spent up to now is 94.7 secs Computing kpt #: 306 total cpu time spent up to now is 94.9 secs Computing kpt #: 307 total cpu time spent up to now is 95.2 secs Computing kpt #: 308 total cpu time spent up to now is 95.4 secs Computing kpt #: 309 total cpu time spent up to now is 95.7 secs Computing kpt #: 310 total cpu time spent up to now is 96.0 secs Computing kpt #: 311 total cpu time spent up to now is 96.3 secs Computing kpt #: 312 total cpu time spent up to now is 96.5 secs Computing kpt #: 313 total cpu time spent up to now is 96.9 secs Computing kpt #: 314 total cpu time spent up to now is 97.2 secs Computing kpt #: 315 total cpu time spent up to now is 97.5 secs Computing kpt #: 316 total cpu time spent up to now is 97.8 secs Computing kpt #: 317 total cpu time spent up to now is 98.2 secs Computing kpt #: 318 total cpu time spent up to now is 98.5 secs Computing kpt #: 319 total cpu time spent up to now is 98.8 secs Computing kpt #: 320 total cpu time spent up to now is 99.1 secs Computing kpt #: 321 total cpu time spent up to now is 99.4 secs Computing kpt #: 322 total cpu time spent up to now is 99.7 secs Computing kpt #: 323 total cpu time spent up to now is 100.0 secs Computing kpt #: 324 total cpu time spent up to now is 100.3 secs Computing kpt #: 325 total cpu time spent up to now is 100.7 secs Computing kpt #: 326 total cpu time spent up to now is 101.1 secs Computing kpt #: 327 total cpu time spent up to now is 101.4 secs Computing kpt #: 328 total cpu time spent up to now is 101.8 secs Computing kpt #: 329 total cpu time spent up to now is 102.3 secs Computing kpt #: 330 total cpu time spent up to now is 102.8 secs Computing kpt #: 331 total cpu time spent up to now is 103.2 secs Computing kpt #: 332 total cpu time spent up to now is 103.7 secs Computing kpt #: 333 total cpu time spent up to now is 104.1 secs Computing kpt #: 334 total cpu time spent up to now is 104.6 secs Computing kpt #: 335 total cpu time spent up to now is 105.0 secs Computing kpt #: 336 total cpu time spent up to now is 105.4 secs Computing kpt #: 337 total cpu time spent up to now is 105.7 secs ethr = 3.33E-08, avg # of iterations = 25.5 total cpu time spent up to now is 105.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2833 PWs) bands (ev): 2.3981 2.3981 5.4035 5.4035 5.7239 5.7239 5.7311 5.7311 5.7905 5.7905 6.1969 6.1969 6.5642 6.5642 6.6649 6.6649 6.7260 6.7260 6.8694 6.8694 6.8833 6.8833 6.9244 6.9244 8.8811 8.8811 9.1322 9.1322 9.5305 9.5305 10.3697 10.3697 12.0501 12.0501 12.1172 12.1172 12.2017 12.2017 k = 0.0000 0.0000 0.0131 ( 2833 PWs) bands (ev): 2.3999 2.3999 5.4043 5.4043 5.7219 5.7219 5.7313 5.7313 5.7908 5.7908 6.1968 6.1968 6.5636 6.5636 6.6646 6.6646 6.7260 6.7260 6.8679 6.8679 6.8843 6.8843 6.9243 6.9243 8.8792 8.8792 9.1325 9.1325 9.5308 9.5308 10.3701 10.3701 12.0376 12.0376 12.1065 12.1065 12.2139 12.2139 k = 0.0000 0.0000 0.0262 ( 2833 PWs) bands (ev): 2.4052 2.4052 5.4067 5.4067 5.7165 5.7165 5.7312 5.7312 5.7919 5.7919 6.1964 6.1964 6.5618 6.5618 6.6636 6.6636 6.7261 6.7261 6.8642 6.8642 6.8864 6.8864 6.9241 6.9241 8.8735 8.8735 9.1333 9.1333 9.5316 9.5316 10.3715 10.3715 12.0026 12.0026 12.0824 12.0824 12.2426 12.2426 k = 0.0000 0.0000 0.0393 ( 2833 PWs) bands (ev): 2.4141 2.4141 5.4106 5.4106 5.7084 5.7084 5.7300 5.7300 5.7935 5.7935 6.1957 6.1957 6.5589 6.5589 6.6619 6.6619 6.7263 6.7263 6.8594 6.8594 6.8888 6.8888 6.9238 6.9238 8.8643 8.8643 9.1346 9.1346 9.5330 9.5330 10.3738 10.3738 11.9489 11.9489 12.0551 12.0551 12.2791 12.2791 k = 0.0000 0.0000 0.0525 ( 2831 PWs) bands (ev): 2.4265 2.4265 5.4161 5.4161 5.6976 5.6976 5.7277 5.7277 5.7959 5.7959 6.1947 6.1947 6.5548 6.5548 6.6596 6.6596 6.7265 6.7265 6.8537 6.8537 6.8909 6.8909 6.9234 6.9234 8.8519 8.8519 9.1361 9.1361 9.5348 9.5348 10.3769 10.3769 11.8812 11.8812 12.0292 12.0292 12.3203 12.3203 k = 0.0000 0.0000 0.0656 ( 2833 PWs) bands (ev): 2.4424 2.4424 5.4230 5.4230 5.6841 5.6841 5.7243 5.7243 5.7990 5.7990 6.1935 6.1935 6.5495 6.5495 6.6566 6.6566 6.7268 6.7268 6.8476 6.8476 6.8928 6.8928 6.9228 6.9228 8.8369 8.8369 9.1379 9.1379 9.5372 9.5372 10.3808 10.3808 11.8044 11.8044 12.0057 12.0057 12.3648 12.3648 k = 0.0000 0.0000 0.0787 ( 2833 PWs) bands (ev): 2.4618 2.4618 5.4312 5.4312 5.6676 5.6676 5.7199 5.7199 5.8028 5.8028 6.1920 6.1920 6.5431 6.5431 6.6529 6.6529 6.7271 6.7271 6.8412 6.8412 6.8943 6.8943 6.9221 6.9221 8.8196 8.8196 9.1397 9.1397 9.5401 9.5401 10.3853 10.3853 11.7223 11.7223 11.9846 11.9846 12.4116 12.4116 k = 0.0000 0.0000 0.0918 ( 2836 PWs) bands (ev): 2.4846 2.4846 5.4408 5.4408 5.6481 5.6481 5.7148 5.7148 5.8073 5.8073 6.1903 6.1903 6.5355 6.5355 6.6485 6.6485 6.7274 6.7274 6.8346 6.8346 6.8956 6.8956 6.9212 6.9212 8.8006 8.8006 9.1414 9.1414 9.5436 9.5436 10.3905 10.3905 11.6374 11.6374 11.9657 11.9657 12.4574 12.4574 k = 0.0000 0.0000 0.1049 ( 2833 PWs) bands (ev): 2.5107 2.5107 5.4514 5.4514 5.6254 5.6254 5.7089 5.7089 5.8125 5.8125 6.1884 6.1884 6.5268 6.5268 6.6435 6.6435 6.7278 6.7278 6.8279 6.8279 6.8965 6.8965 6.9203 6.9203 8.7804 8.7804 9.1431 9.1431 9.5475 9.5475 10.3962 10.3962 11.5514 11.5514 11.9491 11.9491 12.4830 12.4830 k = 0.0000 0.0000 0.1180 ( 2832 PWs) bands (ev): 2.5402 2.5402 5.4629 5.4629 5.5994 5.5994 5.7025 5.7025 5.8183 5.8183 6.1863 6.1863 6.5170 6.5170 6.6379 6.6379 6.7281 6.7281 6.8214 6.8214 6.8972 6.8972 6.9192 6.9192 8.7593 8.7593 9.1448 9.1448 9.5519 9.5519 10.4021 10.4021 11.4656 11.4656 11.9344 11.9344 12.4887 12.4887 k = 0.0000 0.0000 0.1311 ( 2831 PWs) bands (ev): 2.5728 2.5728 5.4747 5.4747 5.5702 5.5702 5.6957 5.6957 5.8246 5.8246 6.1840 6.1840 6.5063 6.5063 6.6319 6.6319 6.7284 6.7284 6.8151 6.8151 6.8977 6.8977 6.9180 6.9180 8.7380 8.7380 9.1463 9.1463 9.5568 9.5568 10.4083 10.4083 11.3806 11.3806 11.9216 11.9216 12.4914 12.4915 k = 0.0000 0.0000 0.1443 ( 2832 PWs) bands (ev): 2.6085 2.6085 5.4854 5.4854 5.5393 5.5393 5.6887 5.6887 5.8314 5.8314 6.1816 6.1816 6.4948 6.4948 6.6255 6.6255 6.7286 6.7286 6.8091 6.8091 6.8979 6.8979 6.9166 6.9166 8.7166 8.7166 9.1477 9.1477 9.5622 9.5622 10.4145 10.4145 11.2972 11.2972 11.9106 11.9106 12.4936 12.4936 k = 0.0000 0.0000 0.1574 ( 2833 PWs) bands (ev): 2.6472 2.6472 5.4830 5.4830 5.5180 5.5180 5.6819 5.6819 5.8387 5.8387 6.1790 6.1790 6.4827 6.4827 6.6188 6.6188 6.7286 6.7286 6.8036 6.8036 6.8979 6.8979 6.9151 6.9151 8.6957 8.6957 9.1490 9.1490 9.5680 9.5680 10.4205 10.4205 11.2157 11.2157 11.9011 11.9011 12.4954 12.4954 k = 0.0000 0.0000 0.1705 ( 2829 PWs) bands (ev): 2.6887 2.6887 5.4503 5.4503 5.5233 5.5233 5.6754 5.6754 5.8463 5.8463 6.1764 6.1764 6.4701 6.4701 6.6120 6.6120 6.7284 6.7284 6.7986 6.7986 6.8978 6.8978 6.9135 6.9135 8.6754 8.6754 9.1504 9.1504 9.5743 9.5743 10.4262 10.4262 11.1366 11.1366 11.8929 11.8929 12.4965 12.4965 k = 0.0000 0.0000 0.1836 ( 2833 PWs) bands (ev): 2.7330 2.7330 5.4070 5.4070 5.5349 5.5349 5.6697 5.6697 5.8541 5.8541 6.1737 6.1737 6.4573 6.4573 6.6051 6.6051 6.7280 6.7280 6.7941 6.7941 6.8975 6.8975 6.9118 6.9118 8.6560 8.6560 9.1516 9.1516 9.5810 9.5810 10.4314 10.4314 11.0601 11.0601 11.8860 11.8860 12.4694 12.4694 k = 0.0000 0.0000 0.1967 ( 2831 PWs) bands (ev): 2.7797 2.7797 5.3590 5.3590 5.5467 5.5467 5.6653 5.6653 5.8622 5.8622 6.1709 6.1709 6.4446 6.4446 6.5984 6.5984 6.7274 6.7274 6.7902 6.7902 6.8971 6.8971 6.9101 6.9101 8.6376 8.6376 9.1529 9.1529 9.5880 9.5880 10.4360 10.4360 10.9866 10.9866 11.8800 11.8800 12.4056 12.4057 k = 0.0000 0.0000 0.2098 ( 2836 PWs) bands (ev): 2.8288 2.8288 5.3071 5.3071 5.5569 5.5569 5.6630 5.6630 5.8703 5.8703 6.1681 6.1681 6.4322 6.4322 6.5918 6.5918 6.7265 6.7265 6.7868 6.7868 6.8966 6.8966 6.9082 6.9082 8.6204 8.6204 9.1542 9.1542 9.5954 9.5954 10.4399 10.4399 10.9162 10.9162 11.8748 11.8748 12.3445 12.3445 k = 0.0000 0.0000 0.2230 ( 2832 PWs) bands (ev): 2.8798 2.8798 5.2520 5.2520 5.5646 5.5646 5.6636 5.6636 5.8785 5.8785 6.1653 6.1653 6.4204 6.4204 6.5856 6.5856 6.7254 6.7254 6.7840 6.7840 6.8960 6.8960 6.9064 6.9064 8.6045 8.6045 9.1555 9.1555 9.6030 9.6030 10.4429 10.4429 10.8492 10.8492 11.8702 11.8702 12.2873 12.2873 k = 0.0000 0.0000 0.2361 ( 2830 PWs) bands (ev): 2.9326 2.9326 5.1942 5.1942 5.5691 5.5691 5.6675 5.6675 5.8865 5.8865 6.1625 6.1625 6.4094 6.4094 6.5797 6.5797 6.7240 6.7240 6.7816 6.7816 6.8953 6.8953 6.9044 6.9044 8.5898 8.5898 9.1567 9.1567 9.6110 9.6110 10.4450 10.4450 10.7858 10.7858 11.8658 11.8658 12.2348 12.2348 k = 0.0000 0.0000 0.2492 ( 2830 PWs) bands (ev): 2.9868 2.9868 5.1342 5.1342 5.5704 5.5704 5.6744 5.6744 5.8944 5.8944 6.1598 6.1598 6.3992 6.3992 6.5742 6.5742 6.7224 6.7224 6.7796 6.7796 6.8946 6.8946 6.9025 6.9025 8.5765 8.5765 9.1580 9.1580 9.6191 9.6191 10.4461 10.4461 10.7261 10.7261 11.8614 11.8614 12.1872 12.1872 k = 0.0000 0.0000 0.2623 ( 2828 PWs) bands (ev): 3.0418 3.0418 5.0726 5.0726 5.5693 5.5693 5.6836 5.6836 5.9020 5.9020 6.1572 6.1572 6.3901 6.3901 6.5691 6.5691 6.7207 6.7207 6.7779 6.7779 6.8938 6.8938 6.9006 6.9006 8.5645 8.5645 9.1593 9.1593 9.6274 9.6274 10.4462 10.4462 10.6706 10.6706 11.8567 11.8567 12.1450 12.1450 k = 0.0000 0.0000 0.2754 ( 2831 PWs) bands (ev): 3.0972 3.0972 5.0103 5.0103 5.5667 5.5667 5.6939 5.6939 5.9092 5.9092 6.1547 6.1547 6.3820 6.3820 6.5646 6.5646 6.7188 6.7188 6.7765 6.7765 6.8930 6.8930 6.8988 6.8988 8.5537 8.5537 9.1605 9.1605 9.6356 9.6356 10.4454 10.4454 10.6193 10.6193 11.8516 11.8516 12.1084 12.1084 k = 0.0000 0.0000 0.2885 ( 2831 PWs) bands (ev): 3.1523 3.1523 4.9483 4.9483 5.5633 5.5633 5.7046 5.7046 5.9159 5.9159 6.1523 6.1523 6.3750 6.3750 6.5605 6.5605 6.7169 6.7169 6.7753 6.7753 6.8922 6.8922 6.8970 6.8970 8.5443 8.5443 9.1617 9.1617 9.6438 9.6438 10.4436 10.4436 10.5726 10.5726 11.8457 11.8457 12.0774 12.0774 k = 0.0000 0.0000 0.3016 ( 2834 PWs) bands (ev): 3.2062 3.2062 4.8875 4.8875 5.5596 5.5596 5.7151 5.7151 5.9220 5.9220 6.1501 6.1501 6.3691 6.3691 6.5570 6.5570 6.7151 6.7151 6.7742 6.7742 6.8914 6.8914 6.8954 6.8954 8.5360 8.5360 9.1628 9.1628 9.6517 9.6517 10.4409 10.4409 10.5310 10.5310 11.8392 11.8392 12.0521 12.0521 k = 0.0000 0.0000 0.3148 ( 2827 PWs) bands (ev): 3.2579 3.2579 4.8293 4.8293 5.5559 5.5559 5.7248 5.7248 5.9277 5.9277 6.1482 6.1482 6.3642 6.3642 6.5540 6.5540 6.7133 6.7133 6.7734 6.7734 6.8907 6.8907 6.8940 6.8940 8.5289 8.5289 9.1639 9.1639 9.6593 9.6593 10.4366 10.4366 10.4954 10.4954 11.8321 11.8321 12.0320 12.0320 k = 0.0000 0.0000 0.3279 ( 2825 PWs) bands (ev): 3.3061 3.3061 4.7752 4.7752 5.5525 5.5525 5.7334 5.7334 5.9325 5.9325 6.1464 6.1464 6.3602 6.3602 6.5515 6.5515 6.7117 6.7117 6.7726 6.7726 6.8900 6.8900 6.8927 6.8927 8.5230 8.5230 9.1648 9.1648 9.6662 9.6662 10.4292 10.4292 10.4680 10.4680 11.8249 11.8249 12.0167 12.0167 k = 0.0000 0.0000 0.3410 ( 2826 PWs) bands (ev): 3.3493 3.3493 4.7269 4.7269 5.5496 5.5496 5.7408 5.7408 5.9366 5.9366 6.1450 6.1450 6.3572 6.3572 6.5496 6.5496 6.7103 6.7103 6.7720 6.7720 6.8894 6.8894 6.8915 6.8915 8.5182 8.5182 9.1656 9.1656 9.6722 9.6722 10.4159 10.4159 10.4519 10.4519 11.8180 11.8180 12.0054 12.0054 k = 0.0000 0.0000 0.3541 ( 2830 PWs) bands (ev): 3.3858 3.3858 4.6862 4.6862 5.5472 5.5472 5.7466 5.7466 5.9398 5.9398 6.1438 6.1438 6.3548 6.3548 6.5480 6.5480 6.7091 6.7091 6.7714 6.7714 6.8890 6.8890 6.8906 6.8906 8.5145 8.5145 9.1662 9.1662 9.6773 9.6773 10.3997 10.3997 10.4446 10.4446 11.8120 11.8120 11.9975 11.9975 k = 0.0000 0.0000 0.3672 ( 2826 PWs) bands (ev): 3.4137 3.4137 4.6553 4.6553 5.5455 5.5455 5.7509 5.7509 5.9422 5.9422 6.1429 6.1429 6.3533 6.3533 6.5469 6.5469 6.7083 6.7083 6.7711 6.7711 6.8887 6.8887 6.8899 6.8899 8.5118 8.5118 9.1667 9.1667 9.6810 9.6810 10.3862 10.3862 10.4410 10.4410 11.8074 11.8074 11.9922 11.9922 k = 0.0000 0.0000 0.3803 ( 2825 PWs) bands (ev): 3.4312 3.4312 4.6359 4.6359 5.5444 5.5444 5.7535 5.7535 5.9436 5.9436 6.1424 6.1424 6.3523 6.3523 6.5463 6.5463 6.7078 6.7078 6.7709 6.7709 6.8886 6.8886 6.8894 6.8894 8.5103 8.5103 9.1670 9.1670 9.6834 9.6834 10.3776 10.3776 10.4392 10.4392 11.8045 11.8045 11.9893 11.9893 k = 0.0000 0.0000 0.3934 ( 2832 PWs) bands (ev): 3.4372 3.4372 4.6292 4.6292 5.5441 5.5441 5.7543 5.7543 5.9441 5.9441 6.1422 6.1422 6.3520 6.3520 6.5461 6.5461 6.7075 6.7075 6.7708 6.7708 6.8886 6.8886 6.8892 6.8892 8.5097 8.5097 9.1671 9.1671 9.6842 9.6842 10.3747 10.3747 10.4386 10.4386 11.8036 11.8036 11.9883 11.9884 k = 0.0000 0.0000 0.3934 ( 2832 PWs) bands (ev): 3.4372 3.4372 4.6292 4.6292 5.5441 5.5441 5.7543 5.7543 5.9441 5.9441 6.1422 6.1422 6.3520 6.3520 6.5461 6.5461 6.7075 6.7075 6.7708 6.7708 6.8886 6.8886 6.8892 6.8892 8.5097 8.5097 9.1671 9.1671 9.6842 9.6842 10.3747 10.3747 10.4386 10.4386 11.8036 11.8036 11.9884 11.9884 k = 0.0000 0.0132 0.3934 ( 2828 PWs) bands (ev): 3.4386 3.4386 4.6310 4.6310 5.5448 5.5448 5.7544 5.7544 5.9439 5.9439 6.1422 6.1422 6.3519 6.3519 6.5451 6.5451 6.7078 6.7078 6.7709 6.7709 6.8841 6.8841 6.8940 6.8940 8.5118 8.5118 9.1681 9.1681 9.6820 9.6820 10.3753 10.3753 10.4401 10.4401 11.8025 11.8025 11.9878 11.9878 k = 0.0000 0.0263 0.3934 ( 2831 PWs) bands (ev): 3.4426 3.4426 4.6364 4.6364 5.5468 5.5468 5.7546 5.7546 5.9432 5.9432 6.1420 6.1420 6.3514 6.3514 6.5422 6.5422 6.7085 6.7085 6.7712 6.7712 6.8795 6.8795 6.8991 6.8991 8.5178 8.5178 9.1710 9.1710 9.6755 9.6755 10.3770 10.3770 10.4445 10.4445 11.7994 11.7994 11.9863 11.9863 k = 0.0000 0.0395 0.3934 ( 2828 PWs) bands (ev): 3.4494 3.4494 4.6453 4.6453 5.5503 5.5503 5.7549 5.7549 5.9422 5.9422 6.1418 6.1418 6.3507 6.3507 6.5377 6.5377 6.7095 6.7095 6.7715 6.7715 6.8755 6.8755 6.9043 6.9043 8.5278 8.5278 9.1758 9.1758 9.6648 9.6648 10.3797 10.3797 10.4517 10.4517 11.7939 11.7939 11.9840 11.9840 k = 0.0000 0.0527 0.3934 ( 2824 PWs) bands (ev): 3.4588 3.4588 4.6577 4.6577 5.5551 5.5551 5.7553 5.7553 5.9408 5.9408 6.1414 6.1414 6.3495 6.3495 6.5319 6.5319 6.7109 6.7109 6.7719 6.7719 6.8721 6.8721 6.9095 6.9095 8.5417 8.5417 9.1826 9.1826 9.6500 9.6500 10.3834 10.3834 10.4619 10.4619 11.7859 11.7859 11.9812 11.9812 k = 0.0000 0.0658 0.3934 ( 2824 PWs) bands (ev): 3.4708 3.4708 4.6735 4.6735 5.5612 5.5612 5.7557 5.7557 5.9391 5.9391 6.1409 6.1409 6.3477 6.3477 6.5252 6.5252 6.7123 6.7123 6.7721 6.7721 6.8693 6.8693 6.9146 6.9146 8.5595 8.5595 9.1912 9.1912 9.6312 9.6312 10.3879 10.3879 10.4750 10.4750 11.7750 11.7750 11.9784 11.9784 k = 0.0000 0.0790 0.3934 ( 2822 PWs) bands (ev): 3.4855 3.4855 4.6928 4.6928 5.5686 5.5686 5.7561 5.7561 5.9370 5.9370 6.1402 6.1402 6.3451 6.3451 6.5183 6.5183 6.7135 6.7135 6.7721 6.7721 6.8673 6.8673 6.9197 6.9197 8.5810 8.5810 9.2016 9.2016 9.6088 9.6088 10.3931 10.3931 10.4909 10.4909 11.7608 11.7608 11.9760 11.9760 k = 0.0000 0.0922 0.3934 ( 2826 PWs) bands (ev): 3.5027 3.5027 4.7154 4.7154 5.5772 5.5772 5.7564 5.7564 5.9346 5.9346 6.1393 6.1393 6.3415 6.3415 6.5117 6.5117 6.7142 6.7142 6.7723 6.7723 6.8661 6.8661 6.9246 6.9246 8.6060 8.6060 9.2137 9.2137 9.5828 9.5828 10.3988 10.3988 10.5095 10.5095 11.7432 11.7432 11.9744 11.9744 k = 0.0000 0.1054 0.3934 ( 2830 PWs) bands (ev): 3.5225 3.5225 4.7412 4.7412 5.5870 5.5870 5.7566 5.7566 5.9319 5.9319 6.1383 6.1383 6.3365 6.3365 6.5060 6.5060 6.7139 6.7139 6.7730 6.7730 6.8655 6.8655 6.9295 6.9295 8.6346 8.6346 9.2275 9.2275 9.5536 9.5536 10.4050 10.4050 10.5306 10.5306 11.7219 11.7219 11.9739 11.9739 k = 0.0000 0.1185 0.3934 ( 2830 PWs) bands (ev): 3.5447 3.5447 4.7701 4.7701 5.5980 5.5980 5.7566 5.7566 5.9289 5.9289 6.1370 6.1370 6.3302 6.3302 6.5018 6.5018 6.7121 6.7121 6.7746 6.7746 6.8655 6.8655 6.9343 6.9343 8.6664 8.6664 9.2427 9.2427 9.5214 9.5214 10.4114 10.4114 10.5541 10.5541 11.6970 11.6970 11.9747 11.9747 k = 0.0000 0.1317 0.3934 ( 2828 PWs) bands (ev): 3.5693 3.5693 4.8019 4.8019 5.6100 5.6100 5.7565 5.7565 5.9256 5.9256 6.1355 6.1355 6.3222 6.3222 6.4995 6.4995 6.7087 6.7087 6.7776 6.7776 6.8658 6.8658 6.9392 6.9392 8.7013 8.7013 9.2594 9.2594 9.4866 9.4866 10.4179 10.4179 10.5796 10.5796 11.6686 11.6686 11.9770 11.9770 k = 0.0000 0.1449 0.3934 ( 2825 PWs) bands (ev): 3.5962 3.5962 4.8366 4.8366 5.6231 5.6231 5.7561 5.7561 5.9222 5.9222 6.1338 6.1338 6.3127 6.3127 6.4995 6.4995 6.7036 6.7036 6.7821 6.7821 6.8663 6.8663 6.9441 6.9441 8.7392 8.7392 9.2773 9.2773 9.4494 9.4494 10.4244 10.4244 10.6068 10.6068 11.6368 11.6368 11.9807 11.9807 k = 0.0000 0.1580 0.3934 ( 2826 PWs) bands (ev): 3.6253 3.6253 4.8740 4.8740 5.6369 5.6369 5.7554 5.7554 5.9185 5.9185 6.1316 6.1316 6.3018 6.3018 6.5016 6.5016 6.6970 6.6970 6.7879 6.7879 6.8668 6.8668 6.9491 6.9491 8.7798 8.7798 9.2962 9.2962 9.4101 9.4101 10.4306 10.4306 10.6354 10.6354 11.6019 11.6019 11.9860 11.9860 k = 0.0000 0.1712 0.3934 ( 2833 PWs) bands (ev): 3.6566 3.6566 4.9138 4.9138 5.6516 5.6516 5.7545 5.7545 5.9146 5.9146 6.1290 6.1290 6.2897 6.2897 6.5061 6.5061 6.6891 6.6891 6.7949 6.7949 6.8672 6.8672 6.9542 6.9542 8.8230 8.8230 9.3159 9.3159 9.3691 9.3691 10.4365 10.4365 10.6648 10.6648 11.5641 11.5641 11.9929 11.9929 k = 0.0000 0.1844 0.3934 ( 2839 PWs) bands (ev): 3.6899 3.6899 4.9559 4.9559 5.6670 5.6670 5.7535 5.7535 5.9105 5.9105 6.1259 6.1259 6.2769 6.2769 6.5126 6.5126 6.6802 6.6802 6.8029 6.8029 6.8675 6.8675 6.9596 6.9596 8.8685 8.8685 9.3265 9.3265 9.3364 9.3364 10.4418 10.4418 10.6944 10.6944 11.5237 11.5237 12.0016 12.0016 k = 0.0000 0.1975 0.3934 ( 2838 PWs) bands (ev): 3.7251 3.7251 5.0000 5.0000 5.6828 5.6828 5.7525 5.7525 5.9064 5.9064 6.1221 6.1221 6.2637 6.2637 6.5212 6.5212 6.6706 6.6706 6.8118 6.8118 6.8675 6.8675 6.9655 6.9655 8.9162 8.9162 9.2830 9.2830 9.3569 9.3569 10.4463 10.4463 10.7236 10.7236 11.4809 11.4809 12.0120 12.0120 k = 0.0000 0.2107 0.3934 ( 2835 PWs) bands (ev): 3.7622 3.7622 5.0458 5.0458 5.6986 5.6986 5.7519 5.7519 5.9022 5.9022 6.1177 6.1177 6.2505 6.2505 6.5316 6.5316 6.6603 6.6603 6.8215 6.8215 6.8673 6.8673 6.9720 6.9720 8.9657 8.9657 9.2385 9.2385 9.3774 9.3774 10.4498 10.4498 10.7516 10.7516 11.4363 11.4363 12.0242 12.0242 k = 0.0000 0.2239 0.3934 ( 2836 PWs) bands (ev): 3.8010 3.8010 5.0931 5.0931 5.7131 5.7131 5.7530 5.7530 5.8980 5.8980 6.1123 6.1123 6.2376 6.2376 6.5436 6.5436 6.6495 6.6495 6.8315 6.8315 6.8670 6.8670 6.9793 6.9793 9.0167 9.0167 9.1935 9.1935 9.3974 9.3974 10.4522 10.4522 10.7774 10.7774 11.3902 11.3902 12.0381 12.0381 k = 0.0000 0.2371 0.3934 ( 2840 PWs) bands (ev): 3.8413 3.8413 5.1416 5.1416 5.7238 5.7238 5.7582 5.7582 5.8937 5.8937 6.1061 6.1061 6.2253 6.2253 6.5572 6.5572 6.6383 6.6383 6.8414 6.8414 6.8668 6.8668 6.9876 6.9876 9.0687 9.0687 9.1486 9.1486 9.4165 9.4165 10.4532 10.4532 10.8000 10.8000 11.3431 11.3431 12.0535 12.0535 k = 0.0000 0.2502 0.3934 ( 2839 PWs) bands (ev): 3.8831 3.8831 5.1907 5.1907 5.7285 5.7285 5.7699 5.7699 5.8896 5.8896 6.0990 6.0990 6.2139 6.2139 6.5722 6.5722 6.6269 6.6269 6.8499 6.8499 6.8678 6.8678 6.9973 6.9973 9.0990 9.0990 9.1264 9.1264 9.4343 9.4343 10.4527 10.4527 10.8183 10.8183 11.2957 11.2957 12.0697 12.0697 k = 0.0000 0.2634 0.3934 ( 2832 PWs) bands (ev): 3.9261 3.9261 5.2402 5.2402 5.7291 5.7291 5.7859 5.7859 5.8858 5.8858 6.0910 6.0910 6.2033 6.2033 6.5883 6.5883 6.6155 6.6155 6.8544 6.8544 6.8726 6.8726 7.0088 7.0088 9.0562 9.0562 9.1779 9.1779 9.4502 9.4502 10.4506 10.4506 10.8310 10.8310 11.2489 11.2489 12.0854 12.0854 k = 0.0000 0.2766 0.3934 ( 2832 PWs) bands (ev): 3.9703 3.9703 5.2896 5.2896 5.7284 5.7284 5.8037 5.8037 5.8824 5.8824 6.0823 6.0823 6.1936 6.1936 6.6007 6.6007 6.6088 6.6088 6.8546 6.8546 6.8810 6.8810 7.0226 7.0226 9.0115 9.0115 9.2315 9.2315 9.4640 9.4640 10.4467 10.4467 10.8370 10.8370 11.2035 11.2035 12.0984 12.0984 k = 0.0000 0.2897 0.3934 ( 2835 PWs) bands (ev): 4.0153 4.0153 5.3381 5.3381 5.7274 5.7274 5.8216 5.8216 5.8799 5.8799 6.0733 6.0733 6.1846 6.1846 6.5908 6.5908 6.6253 6.6253 6.8528 6.8528 6.8904 6.8904 7.0391 7.0391 8.9674 8.9674 9.2840 9.2840 9.4756 9.4756 10.4410 10.4410 10.8355 10.8355 11.1605 11.1605 12.1057 12.1057 k = 0.0000 0.3029 0.3934 ( 2835 PWs) bands (ev): 4.0612 4.0612 5.3852 5.3852 5.7271 5.7271 5.8378 5.8378 5.8796 5.8796 6.0644 6.0644 6.1764 6.1764 6.5791 6.5791 6.6446 6.6446 6.8503 6.8503 6.8995 6.8995 7.0587 7.0587 8.9241 8.9241 9.3329 9.3329 9.4860 9.4860 10.4335 10.4335 10.8261 10.8261 11.1206 11.1206 12.1041 12.1041 k = 0.0000 0.3161 0.3934 ( 2835 PWs) bands (ev): 4.1077 4.1077 5.4299 5.4299 5.7280 5.7280 5.8488 5.8488 5.8848 5.8848 6.0561 6.0561 6.1687 6.1687 6.5672 6.5672 6.6649 6.6649 6.8472 6.8472 6.9080 6.9080 7.0817 7.0817 8.8819 8.8819 9.3726 9.3726 9.4994 9.4994 10.4242 10.4242 10.8095 10.8095 11.0838 11.0838 12.0923 12.0923 k = 0.0000 0.3292 0.3934 ( 2842 PWs) bands (ev): 4.1545 4.1545 5.4712 5.4712 5.7310 5.7310 5.8524 5.8524 5.8967 5.8967 6.0492 6.0492 6.1614 6.1614 6.5554 6.5554 6.6858 6.6858 6.8438 6.8438 6.9157 6.9157 7.1084 7.1084 8.8409 8.8409 9.3938 9.3938 9.5236 9.5236 10.4132 10.4132 10.7873 10.7873 11.0495 11.0495 12.0711 12.0711 k = 0.0000 0.3424 0.3934 ( 2846 PWs) bands (ev): 4.2015 4.2015 5.5077 5.5077 5.7372 5.7372 5.8519 5.8519 5.9112 5.9112 6.0450 6.0450 6.1544 6.1544 6.5438 6.5438 6.7072 6.7072 6.8401 6.8401 6.9227 6.9227 7.1389 7.1389 8.8014 8.8014 9.3920 9.3920 9.5617 9.5617 10.4006 10.4006 10.7618 10.7618 11.0169 11.0169 12.0430 12.0430 k = 0.0000 0.3556 0.3934 ( 2845 PWs) bands (ev): 4.2485 4.2485 5.5380 5.5380 5.7477 5.7477 5.8500 5.8500 5.9243 5.9243 6.0448 6.0448 6.1479 6.1479 6.5323 6.5323 6.7289 6.7289 6.8362 6.8362 6.9290 6.9290 7.1734 7.1734 8.7635 8.7635 9.3718 9.3718 9.6076 9.6076 10.3865 10.3865 10.7350 10.7350 10.9852 10.9852 12.0106 12.0106 k = 0.0000 0.3688 0.3934 ( 2841 PWs) bands (ev): 4.2952 4.2952 5.5612 5.5612 5.7633 5.7633 5.8476 5.8476 5.9334 5.9334 6.0500 6.0500 6.1420 6.1420 6.5210 6.5210 6.7508 6.7508 6.8323 6.8323 6.9348 6.9348 7.2118 7.2118 8.7273 8.7273 9.3374 9.3374 9.6560 9.6560 10.3712 10.3712 10.7083 10.7083 10.9547 10.9547 11.9762 11.9762 k = 0.0000 0.3819 0.3934 ( 2835 PWs) bands (ev): 4.3415 4.3415 5.5773 5.5773 5.7834 5.7834 5.8452 5.8452 5.9378 5.9378 6.0605 6.0605 6.1374 6.1374 6.5101 6.5101 6.7725 6.7725 6.8286 6.8286 6.9402 6.9402 7.2542 7.2542 8.6931 8.6931 9.2906 9.2906 9.7044 9.7044 10.3549 10.3549 10.6820 10.6820 10.9264 10.9264 11.9411 11.9411 k = 0.0000 0.3951 0.3934 ( 2842 PWs) bands (ev): 4.3871 4.3871 5.5874 5.5874 5.8067 5.8067 5.8431 5.8431 5.9383 5.9383 6.0736 6.0736 6.1358 6.1358 6.4994 6.4994 6.7928 6.7928 6.8258 6.8258 6.9454 6.9454 7.3005 7.3005 8.6610 8.6610 9.2323 9.2323 9.7513 9.7513 10.3378 10.3378 10.6545 10.6545 10.9027 10.9027 11.9062 11.9062 k = 0.0000 0.4083 0.3934 ( 2842 PWs) bands (ev): 4.4317 4.4317 5.5932 5.5932 5.8294 5.8294 5.8432 5.8432 5.9365 5.9365 6.0841 6.0841 6.1412 6.1412 6.4891 6.4891 6.8072 6.8072 6.8288 6.8288 6.9504 6.9504 7.3507 7.3507 8.6310 8.6310 9.1635 9.1635 9.7959 9.7959 10.3202 10.3202 10.6235 10.6235 10.8868 10.8868 11.8724 11.8724 k = 0.0000 0.4214 0.3934 ( 2840 PWs) bands (ev): 4.4753 4.4753 5.5961 5.5961 5.8352 5.8352 5.8602 5.8602 5.9340 5.9340 6.0873 6.0873 6.1566 6.1566 6.4793 6.4793 6.8087 6.8087 6.8443 6.8443 6.9554 6.9554 7.4047 7.4047 8.6032 8.6032 9.0853 9.0853 9.8375 9.8375 10.3023 10.3023 10.5869 10.5869 10.8813 10.8813 11.8398 11.8398 k = 0.0000 0.4346 0.3934 ( 2840 PWs) bands (ev): 4.5174 4.5174 5.5972 5.5972 5.8336 5.8336 5.8829 5.8829 5.9321 5.9321 6.0852 6.0852 6.1796 6.1796 6.4699 6.4699 6.8055 6.8055 6.8638 6.8638 6.9606 6.9606 7.4621 7.4621 8.5779 8.5779 8.9989 8.9989 9.8755 9.8755 10.2844 10.2844 10.5438 10.5438 10.8874 10.8874 11.8089 11.8089 k = 0.0000 0.4478 0.3934 ( 2844 PWs) bands (ev): 4.5581 4.5581 5.5971 5.5971 5.8314 5.8314 5.9011 5.9011 5.9339 5.9339 6.0808 6.0808 6.2064 6.2064 6.4610 6.4610 6.8013 6.8013 6.8836 6.8836 6.9661 6.9661 7.5228 7.5228 8.5550 8.5550 8.9054 8.9054 9.9092 9.9092 10.2666 10.2666 10.4951 10.4951 10.9046 10.9046 11.7798 11.7798 k = 0.0000 0.4609 0.3934 ( 2852 PWs) bands (ev): 4.5969 4.5969 5.5963 5.5963 5.8291 5.8291 5.9095 5.9095 5.9440 5.9440 6.0760 6.0760 6.2351 6.2351 6.4527 6.4527 6.7968 6.7968 6.9029 6.9029 6.9721 6.9721 7.5863 7.5863 8.5346 8.5346 8.8063 8.8063 9.9375 9.9375 10.2491 10.2491 10.4430 10.4430 10.9315 10.9315 11.7528 11.7528 k = 0.0000 0.4741 0.3934 ( 2852 PWs) bands (ev): 4.6338 4.6338 5.5953 5.5953 5.8268 5.8268 5.9107 5.9107 5.9593 5.9593 6.0719 6.0719 6.2648 6.2648 6.4451 6.4451 6.7923 6.7923 6.9214 6.9214 6.9787 6.9787 7.6522 7.6522 8.5167 8.5167 8.7028 8.7028 9.9588 9.9588 10.2322 10.2322 10.3908 10.3908 10.9664 10.9664 11.7279 11.7279 k = 0.0000 0.4873 0.3934 ( 2852 PWs) bands (ev): 4.6686 4.6686 5.5942 5.5942 5.8244 5.8244 5.9099 5.9099 5.9738 5.9738 6.0695 6.0695 6.2946 6.2946 6.4382 6.4382 6.7877 6.7877 6.9388 6.9388 6.9862 6.9862 7.7199 7.7199 8.5015 8.5015 8.5965 8.5965 9.9698 9.9698 10.2161 10.2161 10.3426 10.3426 11.0079 11.0079 11.7053 11.7053 k = 0.0000 0.5004 0.3934 ( 2853 PWs) bands (ev): 4.7010 4.7010 5.5932 5.5932 5.8220 5.8220 5.9089 5.9089 5.9850 5.9850 6.0698 6.0698 6.3238 6.3238 6.4323 6.4323 6.7832 6.7832 6.9551 6.9551 6.9946 6.9946 7.7886 7.7886 8.4855 8.4855 8.4921 8.4921 9.9660 9.9660 10.2010 10.2010 10.3044 10.3044 11.0548 11.0548 11.6853 11.6853 k = 0.0000 0.5136 0.3934 ( 2856 PWs) bands (ev): 4.7310 4.7310 5.5924 5.5924 5.8195 5.8195 5.9081 5.9081 5.9920 5.9920 6.0737 6.0737 6.3516 6.3516 6.4277 6.4277 6.7787 6.7787 6.9702 6.9702 7.0042 7.0042 7.8569 7.8569 8.3813 8.3813 8.4794 8.4794 9.9428 9.9428 10.1872 10.1872 10.2814 10.2814 11.1059 11.1059 11.6678 11.6678 k = 0.0000 0.5268 0.3934 ( 2856 PWs) bands (ev): 4.7585 4.7585 5.5919 5.5919 5.8169 5.8169 5.9077 5.9077 5.9951 5.9951 6.0809 6.0809 6.3760 6.3760 6.4258 6.4258 6.7744 6.7744 6.9843 6.9843 7.0149 7.0149 7.9215 7.9215 8.2785 8.2785 8.4722 8.4722 9.8999 9.8999 10.1749 10.1749 10.2750 10.2750 11.1601 11.1601 11.6531 11.6531 k = 0.0000 0.5400 0.3934 ( 2850 PWs) bands (ev): 4.7831 4.7831 5.5918 5.5918 5.8141 5.8141 5.9076 5.9076 5.9956 5.9956 6.0902 6.0902 6.3927 6.3927 6.4303 6.4303 6.7703 6.7703 6.9976 6.9976 7.0265 7.0265 7.9715 7.9715 8.1916 8.1916 8.4679 8.4679 9.8418 9.8418 10.1639 10.1639 10.2820 10.2820 11.2168 11.2168 11.6414 11.6414 k = 0.0000 0.5531 0.3934 ( 2849 PWs) bands (ev): 4.8048 4.8048 5.5920 5.5920 5.8110 5.8110 5.9079 5.9079 5.9949 5.9949 6.1007 6.1007 6.3985 6.3985 6.4437 6.4437 6.7664 6.7664 7.0102 7.0102 7.0387 7.0387 7.9681 7.9681 8.1602 8.1602 8.4664 8.4664 9.7739 9.7739 10.1542 10.1542 10.2979 10.2979 11.2749 11.2749 11.6328 11.6328 k = 0.0000 0.5663 0.3934 ( 2843 PWs) bands (ev): 4.8235 4.8235 5.5928 5.5928 5.8076 5.8076 5.9085 5.9085 5.9941 5.9941 6.1114 6.1114 6.3987 6.3987 6.4600 6.4600 6.7628 6.7628 7.0221 7.0221 7.0513 7.0513 7.8991 7.8991 8.1971 8.1971 8.4676 8.4676 9.7002 9.7002 10.1460 10.1460 10.3196 10.3196 11.3338 11.3338 11.6277 11.6277 k = 0.0000 0.5795 0.3934 ( 2844 PWs) bands (ev): 4.8390 4.8390 5.5939 5.5939 5.8038 5.8038 5.9094 5.9094 5.9936 5.9936 6.1218 6.1218 6.3975 6.3975 6.4741 6.4741 6.7595 6.7595 7.0331 7.0331 7.0640 7.0640 7.8119 7.8119 8.2557 8.2557 8.4718 8.4718 9.6234 9.6234 10.1393 10.1393 10.3451 10.3451 11.3923 11.3923 11.6265 11.6265 k = 0.0000 0.5795 0.3934 ( 2844 PWs) bands (ev): 4.8390 4.8390 5.5939 5.5939 5.8038 5.8038 5.9094 5.9094 5.9936 5.9936 6.1218 6.1218 6.3975 6.3975 6.4741 6.4741 6.7595 6.7595 7.0331 7.0331 7.0640 7.0640 7.8119 7.8119 8.2557 8.2557 8.4718 8.4718 9.6234 9.6234 10.1393 10.1393 10.3451 10.3451 11.3923 11.3923 11.6265 11.6265 k = 0.0000 0.5837 0.3811 ( 2844 PWs) bands (ev): 4.8426 4.8426 5.5929 5.5929 5.8020 5.8020 5.9087 5.9087 5.9934 5.9934 6.1204 6.1204 6.3952 6.3952 6.4885 6.4885 6.7582 6.7582 7.0302 7.0302 7.0732 7.0732 7.7751 7.7751 8.2910 8.2910 8.4767 8.4767 9.6061 9.6061 10.1346 10.1346 10.3460 10.3460 11.3516 11.3516 11.6896 11.6896 k = 0.0000 0.5880 0.3687 ( 2844 PWs) bands (ev): 4.8458 4.8458 5.5920 5.5920 5.8001 5.8001 5.9077 5.9077 5.9929 5.9929 6.1180 6.1180 6.3933 6.3933 6.5048 6.5048 6.7569 6.7569 7.0237 7.0237 7.0844 7.0844 7.7384 7.7384 8.3272 8.3272 8.4826 8.4826 9.5935 9.5935 10.1288 10.1288 10.3427 10.3427 11.2937 11.2937 11.7732 11.7732 k = 0.0000 0.5923 0.3563 ( 2844 PWs) bands (ev): 4.8486 4.8486 5.5912 5.5912 5.7981 5.7981 5.9067 5.9067 5.9921 5.9921 6.1150 6.1150 6.3918 6.3918 6.5226 6.5226 6.7555 6.7555 7.0151 7.0151 7.0959 7.0959 7.7027 7.7027 8.3632 8.3632 8.4892 8.4892 9.5856 9.5856 10.1219 10.1219 10.3356 10.3356 11.2319 11.2319 11.8631 11.8631 k = 0.0000 0.5965 0.3439 ( 2841 PWs) bands (ev): 4.8512 4.8512 5.5903 5.5903 5.7961 5.7961 5.9056 5.9056 5.9910 5.9910 6.1115 6.1115 6.3908 6.3908 6.5419 6.5419 6.7541 6.7541 7.0052 7.0052 7.1071 7.1071 7.6684 7.6684 8.3981 8.3981 8.4963 8.4963 9.5821 9.5821 10.1143 10.1143 10.3255 10.3255 11.1707 11.1707 11.9542 11.9542 k = 0.0000 0.6008 0.3315 ( 2840 PWs) bands (ev): 4.8535 4.8535 5.5896 5.5896 5.7940 5.7940 5.9045 5.9045 5.9898 5.9898 6.1076 6.1076 6.3900 6.3900 6.5622 6.5622 6.7528 6.7528 6.9941 6.9941 7.1178 7.1178 7.6359 7.6359 8.4313 8.4313 8.5039 8.5039 9.5826 9.5826 10.1062 10.1062 10.3129 10.3129 11.1121 11.1121 12.0438 12.0438 k = 0.0000 0.6051 0.3191 ( 2838 PWs) bands (ev): 4.8556 4.8556 5.5889 5.5889 5.7921 5.7921 5.9034 5.9034 5.9883 5.9883 6.1037 6.1037 6.3896 6.3896 6.5833 6.5833 6.7514 6.7514 6.9820 6.9820 7.1279 7.1279 7.6055 7.6055 8.4619 8.4619 8.5120 8.5120 9.5866 9.5866 10.0978 10.0978 10.2982 10.2982 11.0572 11.0572 12.1301 12.1301 k = 0.0000 0.6093 0.3067 ( 2836 PWs) bands (ev): 4.8574 4.8574 5.5883 5.5883 5.7904 5.7904 5.9024 5.9024 5.9867 5.9867 6.0998 6.0998 6.3896 6.3896 6.6048 6.6048 6.7500 6.7500 6.9692 6.9692 7.1372 7.1372 7.5775 7.5775 8.4887 8.4887 8.5209 8.5209 9.5937 9.5937 10.0894 10.0894 10.2821 10.2821 11.0070 11.0070 12.2113 12.2113 k = 0.0000 0.6136 0.2943 ( 2838 PWs) bands (ev): 4.8590 4.8590 5.5877 5.5877 5.7887 5.7887 5.9014 5.9014 5.9850 5.9850 6.0962 6.0962 6.3896 6.3896 6.6263 6.6263 6.7488 6.7488 6.9557 6.9557 7.1457 7.1457 7.5523 7.5523 8.5095 8.5095 8.5326 8.5326 9.6031 9.6031 10.0814 10.0814 10.2651 10.2651 10.9621 10.9621 12.2856 12.2856 k = 0.0000 0.6178 0.2819 ( 2841 PWs) bands (ev): 4.8603 4.8603 5.5873 5.5873 5.7873 5.7873 5.9006 5.9006 5.9834 5.9834 6.0929 6.0929 6.3898 6.3898 6.6473 6.6473 6.7478 6.7478 6.9419 6.9419 7.1533 7.1533 7.5302 7.5302 8.5221 8.5221 8.5484 8.5484 9.6139 9.6139 10.0740 10.0740 10.2482 10.2482 10.9231 10.9231 12.3513 12.3513 k = 0.0000 0.6221 0.2695 ( 2840 PWs) bands (ev): 4.8614 4.8614 5.5869 5.5869 5.7860 5.7860 5.8999 5.8999 5.9819 5.9819 6.0901 6.0901 6.3901 6.3901 6.6672 6.6672 6.7468 6.7468 6.9283 6.9283 7.1600 7.1600 7.5114 7.5114 8.5296 8.5296 8.5647 8.5647 9.6251 9.6251 10.0676 10.0676 10.2322 10.2322 10.8905 10.8905 12.4064 12.4064 k = 0.0000 0.6264 0.2571 ( 2846 PWs) bands (ev): 4.8623 4.8623 5.5866 5.5866 5.7850 5.7850 5.8992 5.8992 5.9806 5.9806 6.0879 6.0879 6.3903 6.3903 6.6850 6.6850 6.7459 6.7459 6.9156 6.9156 7.1654 7.1654 7.4963 7.4963 8.5348 8.5348 8.5785 8.5785 9.6355 9.6355 10.0623 10.0623 10.2180 10.2180 10.8648 10.8648 12.4494 12.4494 k = 0.0000 0.6306 0.2447 ( 2850 PWs) bands (ev): 4.8629 4.8629 5.5864 5.5864 5.7843 5.7843 5.8988 5.8988 5.9796 5.9796 6.0862 6.0862 6.3905 6.3905 6.6996 6.6996 6.7452 6.7452 6.9049 6.9049 7.1694 7.1694 7.4852 7.4852 8.5384 8.5384 8.5888 8.5888 9.6440 9.6440 10.0585 10.0585 10.2068 10.2068 10.8462 10.8462 12.4801 12.4801 k = 0.0000 0.6349 0.2323 ( 2850 PWs) bands (ev): 4.8633 4.8633 5.5862 5.5862 5.7839 5.7839 5.8985 5.8985 5.9790 5.9790 6.0852 6.0852 6.3907 6.3907 6.7094 6.7094 6.7447 6.7447 6.8975 6.8975 7.1719 7.1719 7.4785 7.4785 8.5405 8.5405 8.5950 8.5950 9.6497 9.6497 10.0561 10.0561 10.1997 10.1997 10.8350 10.8350 12.4990 12.4990 k = 0.0000 0.6392 0.2199 ( 2854 PWs) bands (ev): 4.8634 4.8634 5.5862 5.5862 5.7837 5.7837 5.8984 5.8984 5.9788 5.9788 6.0849 6.0849 6.3907 6.3907 6.7129 6.7129 6.7444 6.7444 6.8948 6.8948 7.1727 7.1727 7.4762 7.4762 8.5412 8.5412 8.5971 8.5971 9.6516 9.6516 10.0553 10.0553 10.1972 10.1972 10.8312 10.8312 12.5054 12.5054 k = 0.0000 0.6392 0.2199 ( 2854 PWs) bands (ev): 4.8634 4.8634 5.5862 5.5862 5.7837 5.7837 5.8984 5.8984 5.9788 5.9788 6.0849 6.0849 6.3907 6.3907 6.7129 6.7129 6.7444 6.7444 6.8948 6.8948 7.1727 7.1727 7.4762 7.4762 8.5412 8.5412 8.5971 8.5971 9.6516 9.6516 10.0553 10.0553 10.1972 10.1972 10.8312 10.8312 12.5054 12.5054 k = 0.0132 0.6392 0.2199 ( 2852 PWs) bands (ev): 4.8635 4.8635 5.5868 5.5868 5.7827 5.7827 5.8980 5.8980 5.9798 5.9798 6.0866 6.0866 6.3916 6.3916 6.6993 6.6993 6.7578 6.7578 6.8950 6.8950 7.1737 7.1737 7.4762 7.4762 8.5374 8.5374 8.5974 8.5974 9.6558 9.6558 10.0482 10.0482 10.2005 10.2005 10.8270 10.8270 12.5061 12.5061 k = 0.0263 0.6392 0.2199 ( 2852 PWs) bands (ev): 4.8638 4.8638 5.5886 5.5886 5.7797 5.7797 5.8967 5.8967 5.9826 5.9826 6.0918 6.0918 6.3943 6.3943 6.6769 6.6769 6.7794 6.7794 6.8954 6.8954 7.1766 7.1766 7.4761 7.4761 8.5259 8.5259 8.5981 8.5981 9.6680 9.6680 10.0290 10.0290 10.2085 10.2085 10.8148 10.8148 12.5074 12.5074 k = 0.0395 0.6392 0.2199 ( 2848 PWs) bands (ev): 4.8643 4.8643 5.5917 5.5917 5.7749 5.7749 5.8952 5.8952 5.9865 5.9865 6.1005 6.1005 6.3988 6.3988 6.6537 6.6537 6.8009 6.8009 6.8963 6.8963 7.1818 7.1818 7.4760 7.4760 8.5074 8.5074 8.5997 8.5997 9.6872 9.6872 10.0013 10.0013 10.2178 10.2178 10.7950 10.7950 12.5077 12.5077 k = 0.0526 0.6392 0.2199 ( 2846 PWs) bands (ev): 4.8650 4.8650 5.5959 5.5959 5.7686 5.7686 5.8937 5.8937 5.9909 5.9909 6.1124 6.1124 6.4048 6.4048 6.6309 6.6309 6.8206 6.8206 6.8977 6.8977 7.1893 7.1893 7.4759 7.4759 8.4831 8.4831 8.6020 8.6020 9.7124 9.7124 9.9680 9.9680 10.2258 10.2258 10.7686 10.7686 12.5057 12.5057 k = 0.0658 0.6392 0.2199 ( 2846 PWs) bands (ev): 4.8659 4.8659 5.6012 5.6012 5.7611 5.7611 5.8927 5.8927 5.9952 5.9952 6.1272 6.1272 6.4124 6.4124 6.6092 6.6092 6.8374 6.8374 6.8998 6.8998 7.1996 7.1996 7.4758 7.4758 8.4545 8.4545 8.6051 8.6051 9.7418 9.7418 9.9310 9.9310 10.2314 10.2314 10.7367 10.7367 12.5015 12.5015 k = 0.0789 0.6392 0.2199 ( 2840 PWs) bands (ev): 4.8671 4.8671 5.6077 5.6077 5.7530 5.7530 5.8921 5.8921 5.9992 5.9992 6.1447 6.1447 6.4213 6.4213 6.5888 6.5888 6.8505 6.8505 6.9027 6.9027 7.2130 7.2130 7.4758 7.4758 8.4230 8.4230 8.6088 8.6088 9.7736 9.7736 9.8917 9.8917 10.2338 10.2338 10.7004 10.7004 12.4953 12.4953 k = 0.0921 0.6392 0.2199 ( 2842 PWs) bands (ev): 4.8686 4.8686 5.6152 5.6152 5.7445 5.7445 5.8920 5.8920 6.0026 6.0026 6.1643 6.1643 6.4313 6.4313 6.5700 6.5700 6.8596 6.8596 6.9063 6.9063 7.2294 7.2294 7.4759 7.4759 8.3904 8.3904 8.6129 8.6129 9.8052 9.8052 9.8522 9.8522 10.2329 10.2329 10.6612 10.6612 12.4876 12.4876 k = 0.1053 0.6392 0.2199 ( 2842 PWs) bands (ev): 4.8705 4.8705 5.6236 5.6236 5.7360 5.7360 5.8924 5.8924 6.0053 6.0053 6.1856 6.1856 6.4419 6.4419 6.5532 6.5532 6.8650 6.8650 6.9100 6.9100 7.2487 7.2487 7.4762 7.4762 8.3579 8.3579 8.6172 8.6172 9.8036 9.8036 9.8447 9.8447 10.2286 10.2286 10.6202 10.6202 12.4786 12.4786 k = 0.1184 0.6392 0.2199 ( 2840 PWs) bands (ev): 4.8728 4.8728 5.6328 5.6328 5.7278 5.7278 5.8931 5.8931 6.0073 6.0073 6.2083 6.2083 6.4527 6.4527 6.5390 6.5390 6.8673 6.8673 6.9133 6.9133 7.2703 7.2703 7.4768 7.4768 8.3272 8.3272 8.6215 8.6215 9.7638 9.7638 9.8733 9.8733 10.2211 10.2211 10.5788 10.5788 12.4687 12.4687 k = 0.1316 0.6392 0.2199 ( 2844 PWs) bands (ev): 4.8756 4.8756 5.6425 5.6425 5.7203 5.7203 5.8941 5.8941 6.0082 6.0082 6.2320 6.2320 6.4625 6.4625 6.5283 6.5283 6.8672 6.8672 6.9160 6.9160 7.2935 7.2935 7.4777 7.4777 8.2995 8.2995 8.6255 8.6255 9.7229 9.7229 9.9000 9.9000 10.2106 10.2106 10.5384 10.5384 12.4581 12.4581 k = 0.1447 0.6392 0.2199 ( 2844 PWs) bands (ev): 4.8790 4.8790 5.6522 5.6522 5.7140 5.7140 5.8953 5.8953 6.0082 6.0082 6.2562 6.2562 6.4698 6.4698 6.5228 6.5228 6.8648 6.8648 6.9182 6.9182 7.3174 7.3174 7.4790 7.4790 8.2762 8.2762 8.6288 8.6288 9.6833 9.6833 9.9216 9.9216 10.1974 10.1974 10.5004 10.5004 12.4471 12.4471 k = 0.1579 0.6392 0.2199 ( 2846 PWs) bands (ev): 4.8830 4.8830 5.6609 5.6609 5.7100 5.7100 5.8966 5.8966 6.0069 6.0069 6.2808 6.2808 6.4727 6.4727 6.5238 6.5238 6.8603 6.8603 6.9205 6.9205 7.3408 7.3408 7.4809 7.4809 8.2584 8.2584 8.6311 8.6311 9.6459 9.6459 9.9363 9.9363 10.1817 10.1817 10.4662 10.4662 12.4360 12.4360 k = 0.1711 0.6392 0.2199 ( 2842 PWs) bands (ev): 4.8876 4.8876 5.6670 5.6670 5.7099 5.7099 5.8979 5.8979 6.0044 6.0044 6.3052 6.3052 6.4722 6.4722 6.5305 6.5305 6.8538 6.8538 6.9234 6.9234 7.3627 7.3627 7.4832 7.4832 8.2474 8.2474 8.6321 8.6321 9.6114 9.6114 9.9427 9.9427 10.1639 10.1639 10.4368 10.4368 12.4251 12.4251 k = 0.1842 0.6392 0.2199 ( 2838 PWs) bands (ev): 4.8929 4.8929 5.6690 5.6690 5.7150 5.7150 5.8992 5.8992 6.0004 6.0004 6.3293 6.3293 6.4706 6.4706 6.5399 6.5399 6.8456 6.8456 6.9273 6.9273 7.3825 7.3825 7.4860 7.4860 8.2442 8.2442 8.6312 8.6312 9.5805 9.5805 9.9400 9.9400 10.1444 10.1444 10.4129 10.4129 12.4148 12.4148 k = 0.1974 0.6392 0.2199 ( 2832 PWs) bands (ev): 4.8990 4.8990 5.6679 5.6679 5.7242 5.7242 5.9003 5.9003 5.9951 5.9951 6.3525 6.3525 6.4698 6.4698 6.5500 6.5500 6.8361 6.8361 6.9325 6.9325 7.3994 7.3994 7.4890 7.4890 8.2494 8.2494 8.6283 8.6283 9.5539 9.5539 9.9281 9.9281 10.1236 10.1236 10.3941 10.3941 12.4055 12.4055 k = 0.2105 0.6392 0.2199 ( 2832 PWs) bands (ev): 4.9059 4.9059 5.6653 5.6653 5.7356 5.7356 5.9011 5.9011 5.9885 5.9885 6.3744 6.3744 6.4706 6.4706 6.5596 6.5596 6.8260 6.8260 6.9389 6.9389 7.4133 7.4133 7.4922 7.4922 8.2634 8.2634 8.6231 8.6231 9.5319 9.5319 9.9079 9.9079 10.1019 10.1019 10.3794 10.3794 12.3976 12.3976 k = 0.2237 0.6392 0.2199 ( 2826 PWs) bands (ev): 4.9138 4.9138 5.6624 5.6624 5.7476 5.7476 5.9016 5.9016 5.9809 5.9809 6.3946 6.3946 6.4734 6.4734 6.5678 6.5678 6.8161 6.8161 6.9468 6.9468 7.4243 7.4243 7.4951 7.4951 8.2861 8.2861 8.6155 8.6155 9.5149 9.5149 9.8809 9.8809 10.0799 10.0799 10.3669 10.3669 12.3914 12.3914 k = 0.2368 0.6392 0.2199 ( 2830 PWs) bands (ev): 4.9225 4.9225 5.6597 5.6597 5.7590 5.7590 5.9016 5.9016 5.9729 5.9729 6.4127 6.4127 6.4783 6.4783 6.5744 6.5744 6.8069 6.8069 6.9559 6.9559 7.4327 7.4327 7.4979 7.4979 8.3171 8.3171 8.6056 8.6056 9.5029 9.5029 9.8487 9.8487 10.0580 10.0580 10.3550 10.3550 12.3872 12.3872 k = 0.2500 0.6392 0.2199 ( 2830 PWs) bands (ev): 4.9322 4.9322 5.6575 5.6575 5.7687 5.7687 5.9009 5.9009 5.9654 5.9654 6.4282 6.4282 6.4850 6.4850 6.5791 6.5791 6.7992 6.7992 6.9662 6.9662 7.4386 7.4386 7.5008 7.5008 8.3557 8.3557 8.5940 8.5940 9.4955 9.4955 9.8128 9.8128 10.0367 10.0367 10.3422 10.3422 12.3854 12.3854 k = 0.2632 0.6392 0.2199 ( 2824 PWs) bands (ev): 4.9429 4.9429 5.6559 5.6559 5.7756 5.7756 5.8991 5.8991 5.9600 5.9600 6.4412 6.4412 6.4931 6.4931 6.5819 6.5819 6.7936 6.7936 6.9776 6.9776 7.4420 7.4420 7.5042 7.5042 8.4007 8.4007 8.5812 8.5812 9.4922 9.4922 9.7744 9.7744 10.0165 10.0165 10.3274 10.3274 12.3860 12.3860 k = 0.2763 0.6392 0.2199 ( 2820 PWs) bands (ev): 4.9547 4.9547 5.6550 5.6550 5.7783 5.7783 5.8955 5.8955 5.9584 5.9584 6.4519 6.4519 6.5013 6.5013 6.5833 6.5833 6.7905 6.7905 6.9897 6.9897 7.4433 7.4433 7.5083 7.5083 8.4510 8.4510 8.5683 8.5683 9.4924 9.4924 9.7345 9.7345 9.9979 9.9979 10.3098 10.3098 12.3893 12.3893 k = 0.2895 0.6392 0.2199 ( 2822 PWs) bands (ev): 4.9676 4.9676 5.6547 5.6547 5.7756 5.7756 5.8900 5.8900 5.9618 5.9618 6.4608 6.4608 6.5083 6.5083 6.5840 6.5840 6.7901 6.7901 7.0021 7.0021 7.4426 7.4426 7.5130 7.5130 8.5037 8.5037 8.5580 8.5580 9.4949 9.4949 9.6935 9.6935 9.9815 9.9815 10.2893 10.2893 12.3953 12.3953 k = 0.3026 0.6392 0.2199 ( 2822 PWs) bands (ev): 4.9816 4.9816 5.6552 5.6552 5.7671 5.7671 5.8831 5.8831 5.9702 5.9702 6.4683 6.4683 6.5127 6.5127 6.5852 6.5852 6.7926 6.7926 7.0145 7.0145 7.4404 7.4404 7.5181 7.5181 8.5335 8.5335 8.5756 8.5756 9.4988 9.4988 9.6520 9.6520 9.9677 9.9677 10.2658 10.2658 12.4039 12.4039 k = 0.3158 0.6392 0.2199 ( 2826 PWs) bands (ev): 4.9968 4.9968 5.6563 5.6563 5.7530 5.7530 5.8754 5.8754 5.9829 5.9829 6.4742 6.4742 6.5142 6.5142 6.5873 6.5873 6.7980 6.7980 7.0265 7.0265 7.4373 7.4373 7.5230 7.5230 8.5289 8.5289 8.6329 8.6329 9.5029 9.5029 9.6103 9.6103 9.9571 9.9571 10.2397 10.2397 12.4150 12.4150 k = 0.3289 0.6392 0.2199 ( 2828 PWs) bands (ev): 5.0131 5.0131 5.6581 5.6581 5.7342 5.7342 5.8673 5.8673 5.9986 5.9986 6.4780 6.4780 6.5136 6.5136 6.5906 6.5906 6.8061 6.8061 7.0378 7.0378 7.4336 7.4336 7.5271 7.5271 8.5240 8.5240 8.6958 8.6958 9.5058 9.5058 9.5687 9.5687 9.9499 9.9499 10.2116 10.2116 12.4286 12.4286 k = 0.3421 0.6392 0.2199 ( 2828 PWs) bands (ev): 5.0306 5.0306 5.6601 5.6601 5.7118 5.7118 5.8590 5.8590 6.0167 6.0167 6.4783 6.4783 6.5130 6.5130 6.5943 6.5943 6.8168 6.8168 7.0481 7.0481 7.4297 7.4297 7.5298 7.5298 8.5230 8.5230 8.7602 8.7602 9.5047 9.5047 9.5293 9.5293 9.9464 9.9464 10.1821 10.1821 12.4444 12.4444 k = 0.3553 0.6392 0.2199 ( 2834 PWs) bands (ev): 5.0494 5.0494 5.6613 5.6613 5.6880 5.6880 5.8503 5.8503 6.0365 6.0365 6.4736 6.4736 6.5146 6.5146 6.5980 6.5980 6.8298 6.8298 7.0572 7.0572 7.4259 7.4259 7.5305 7.5305 8.5270 8.5270 8.8248 8.8248 9.4789 9.4789 9.5122 9.5122 9.9463 9.9463 10.1520 10.1520 12.4623 12.4623 k = 0.3684 0.6392 0.2199 ( 2830 PWs) bands (ev): 5.0693 5.0693 5.6507 5.6507 5.6744 5.6744 5.8412 5.8412 6.0574 6.0574 6.4648 6.4648 6.5184 6.5184 6.6012 6.6012 6.8448 6.8448 7.0648 7.0648 7.4224 7.4224 7.5290 7.5290 8.5368 8.5368 8.8886 8.8886 9.4374 9.4374 9.5080 9.5080 9.9493 9.9493 10.1224 10.1224 12.4822 12.4822 k = 0.3816 0.6392 0.2199 ( 2832 PWs) bands (ev): 5.0905 5.0905 5.6237 5.6237 5.6761 5.6761 5.8318 5.8318 6.0793 6.0793 6.4528 6.4528 6.5235 6.5235 6.6036 6.6036 6.8615 6.8615 7.0707 7.0707 7.4193 7.4193 7.5249 7.5249 8.5526 8.5526 8.9503 8.9503 9.3946 9.3946 9.5027 9.5027 9.9544 9.9544 10.0941 10.0941 12.5038 12.5038 k = 0.3947 0.6392 0.2199 ( 2832 PWs) bands (ev): 5.1129 5.1129 5.5931 5.5931 5.6807 5.6807 5.8221 5.8221 6.1017 6.1017 6.4388 6.4388 6.5295 6.5295 6.6050 6.6050 6.8797 6.8797 7.0749 7.0749 7.4168 7.4168 7.5185 7.5185 8.5745 8.5745 9.0086 9.0086 9.3516 9.3516 9.4954 9.4954 9.9608 9.9608 10.0680 10.0680 12.5270 12.5270 k = 0.4079 0.6392 0.2199 ( 2834 PWs) bands (ev): 5.1365 5.1365 5.5611 5.5611 5.6864 5.6864 5.8122 5.8122 6.1247 6.1247 6.4232 6.4232 6.5360 6.5360 6.6054 6.6054 6.8988 6.8988 7.0771 7.0771 7.4150 7.4150 7.5100 7.5100 8.6023 8.6023 9.0610 9.0610 9.3100 9.3100 9.4863 9.4863 9.9675 9.9675 10.0450 10.0450 12.5520 12.5520 k = 0.4211 0.6392 0.2199 ( 2834 PWs) bands (ev): 5.1613 5.1613 5.5284 5.5284 5.6928 5.6928 5.8021 5.8021 6.1478 6.1478 6.4063 6.4063 6.5427 6.5427 6.6047 6.6047 6.9187 6.9187 7.0773 7.0773 7.4141 7.4141 7.4998 7.4998 8.6356 8.6356 9.1025 9.1025 9.2742 9.2742 9.4756 9.4756 9.9736 9.9736 10.0259 10.0259 12.5786 12.5786 k = 0.4342 0.6392 0.2199 ( 2834 PWs) bands (ev): 5.1872 5.1872 5.4953 5.4953 5.6998 5.6998 5.7919 5.7919 6.1711 6.1711 6.3883 6.3883 6.5496 6.5496 6.6031 6.6031 6.9389 6.9389 7.0753 7.0753 7.4143 7.4143 7.4885 7.4885 8.6737 8.6737 9.1198 9.1198 9.2568 9.2568 9.4634 9.4634 9.9782 9.9782 10.0111 10.0111 12.6070 12.6070 k = 0.4474 0.6392 0.2199 ( 2838 PWs) bands (ev): 5.2143 5.2143 5.4621 5.4621 5.7074 5.7074 5.7817 5.7817 6.1943 6.1943 6.3692 6.3692 6.5565 6.5565 6.6006 6.6006 6.9589 6.9589 7.0710 7.0710 7.4156 7.4156 7.4766 7.4766 8.7161 8.7161 9.1017 9.1017 9.2686 9.2686 9.4498 9.4498 9.9810 9.9810 10.0009 10.0009 12.6373 12.6373 k = 0.4605 0.6392 0.2199 ( 2846 PWs) bands (ev): 5.2424 5.2424 5.4290 5.4290 5.7155 5.7155 5.7715 5.7715 6.2174 6.2174 6.3493 6.3493 6.5634 6.5634 6.5971 6.5971 6.9784 6.9784 7.0643 7.0643 7.4182 7.4182 7.4649 7.4649 8.7619 8.7619 9.0622 9.0622 9.2958 9.2958 9.4347 9.4347 9.9820 9.9820 9.9948 9.9948 12.6697 12.6697 k = 0.4737 0.6392 0.2199 ( 2844 PWs) bands (ev): 5.2715 5.2715 5.3963 5.3963 5.7240 5.7240 5.7615 5.7615 6.2405 6.2405 6.3286 6.3286 6.5701 6.5701 6.5929 6.5929 6.9971 6.9971 7.0551 7.0551 7.4223 7.4223 7.4538 7.4538 8.8104 8.8104 9.0146 9.0146 9.3252 9.3252 9.4178 9.4178 9.9823 9.9823 9.9911 9.9911 12.7046 12.7046 k = 0.4868 0.6392 0.2199 ( 2838 PWs) bands (ev): 5.3015 5.3015 5.3641 5.3641 5.7329 5.7329 5.7517 5.7517 6.2632 6.2632 6.3074 6.3074 6.5765 6.5765 6.5880 6.5880 7.0144 7.0144 7.0437 7.0437 7.4279 7.4279 7.4438 7.4438 8.8608 8.8608 8.9640 8.9640 9.3526 9.3526 9.3988 9.3988 9.9835 9.9835 9.9882 9.9882 12.7421 12.7421 k = 0.5000 0.6392 0.2199 ( 2840 PWs) bands (ev): 5.3324 5.3324 5.3324 5.3324 5.7422 5.7422 5.7422 5.7422 6.2855 6.2855 6.2855 6.2855 6.5825 6.5825 6.5825 6.5825 7.0301 7.0301 7.0301 7.0301 7.4351 7.4351 7.4351 7.4351 8.9123 8.9123 8.9123 8.9123 9.3772 9.3772 9.3772 9.3772 9.9856 9.9856 9.9856 9.9856 12.7825 12.7825 k = 0.5000 0.6392 0.2199 ( 2840 PWs) bands (ev): 5.3324 5.3324 5.3324 5.3324 5.7422 5.7422 5.7422 5.7422 6.2855 6.2855 6.2855 6.2855 6.5825 6.5825 6.5825 6.5825 7.0301 7.0301 7.0301 7.0301 7.4351 7.4351 7.4351 7.4351 8.9123 8.9123 8.9123 8.9123 9.3772 9.3772 9.3772 9.3772 9.9856 9.9856 9.9856 9.9856 12.7825 12.7825 k = 0.5000 0.6434 0.2075 ( 2838 PWs) bands (ev): 5.3323 5.3323 5.3326 5.3326 5.7407 5.7407 5.7444 5.7444 6.2856 6.2856 6.2857 6.2857 6.5801 6.5801 6.5853 6.5853 7.0296 7.0296 7.0302 7.0302 7.4339 7.4339 7.4364 7.4364 8.9067 8.9067 8.9090 8.9090 9.3776 9.3776 9.3792 9.3792 9.9855 9.9855 9.9925 9.9925 12.7819 12.7821 k = 0.5000 0.6477 0.1951 ( 2842 PWs) bands (ev): 5.3321 5.3321 5.3327 5.3327 5.7401 5.7401 5.7475 5.7475 6.2859 6.2859 6.2861 6.2861 6.5780 6.5780 6.5884 6.5884 7.0287 7.0287 7.0300 7.0300 7.4328 7.4328 7.4378 7.4378 8.8927 8.8927 8.8970 8.8970 9.3803 9.3803 9.3835 9.3835 9.9923 9.9923 10.0062 10.0062 12.7805 12.7807 k = 0.5000 0.6520 0.1827 ( 2842 PWs) bands (ev): 5.3319 5.3319 5.3328 5.3328 5.7402 5.7402 5.7513 5.7513 6.2864 6.2864 6.2867 6.2867 6.5763 6.5763 6.5919 6.5919 7.0275 7.0275 7.0294 7.0294 7.4318 7.4318 7.4392 7.4392 8.8714 8.8714 8.8773 8.8773 9.3847 9.3847 9.3894 9.3894 10.0054 10.0054 10.0257 10.0257 12.7783 12.7786 k = 0.5000 0.6562 0.1703 ( 2842 PWs) bands (ev): 5.3318 5.3318 5.3330 5.3330 5.7409 5.7409 5.7556 5.7556 6.2872 6.2872 6.2877 6.2877 6.5748 6.5748 6.5956 6.5956 7.0261 7.0261 7.0284 7.0284 7.4308 7.4308 7.4407 7.4407 8.8443 8.8443 8.8515 8.8515 9.3900 9.3900 9.3963 9.3963 10.0241 10.0241 10.0502 10.0502 12.7751 12.7755 k = 0.5000 0.6605 0.1579 ( 2842 PWs) bands (ev): 5.3318 5.3318 5.3333 5.3333 5.7423 5.7423 5.7604 5.7604 6.2881 6.2881 6.2888 6.2888 6.5737 6.5737 6.5997 6.5997 7.0244 7.0244 7.0272 7.0272 7.4298 7.4298 7.4421 7.4421 8.8132 8.8132 8.8211 8.8211 9.3958 9.3958 9.4035 9.4035 10.0472 10.0472 10.0786 10.0786 12.7710 12.7712 k = 0.5000 0.6648 0.1455 ( 2840 PWs) bands (ev): 5.3320 5.3320 5.3337 5.3337 5.7440 5.7440 5.7655 5.7655 6.2891 6.2891 6.2902 6.2902 6.5728 6.5728 6.6040 6.6040 7.0224 7.0224 7.0255 7.0255 7.4288 7.4288 7.4435 7.4435 8.7795 8.7795 8.7877 8.7877 9.4017 9.4017 9.4106 9.4106 10.0736 10.0736 10.1097 10.1097 12.7666 12.7669 k = 0.5000 0.6690 0.1331 ( 2844 PWs) bands (ev): 5.3325 5.3325 5.3345 5.3345 5.7460 5.7460 5.7707 5.7707 6.2903 6.2903 6.2918 6.2918 6.5722 6.5722 6.6085 6.6085 7.0202 7.0202 7.0236 7.0236 7.4277 7.4277 7.4447 7.4447 8.7446 8.7446 8.7527 8.7527 9.4072 9.4072 9.4173 9.4173 10.1021 10.1021 10.1421 10.1421 12.7610 12.7620 k = 0.5000 0.6733 0.1207 ( 2842 PWs) bands (ev): 5.3333 5.3333 5.3356 5.3356 5.7481 5.7481 5.7758 5.7758 6.2916 6.2916 6.2935 6.2935 6.5719 6.5719 6.6131 6.6131 7.0179 7.0179 7.0213 7.0213 7.4265 7.4265 7.4457 7.4457 8.7096 8.7096 8.7173 8.7173 9.4125 9.4125 9.4235 9.4235 10.1313 10.1313 10.1746 10.1746 12.7549 12.7560 k = 0.5000 0.6776 0.1083 ( 2836 PWs) bands (ev): 5.3346 5.3346 5.3371 5.3371 5.7502 5.7502 5.7807 5.7807 6.2930 6.2930 6.2955 6.2955 6.5718 6.5718 6.6179 6.6179 7.0154 7.0154 7.0189 7.0189 7.4249 7.4249 7.4462 7.4462 8.6754 8.6754 8.6827 8.6827 9.4173 9.4173 9.4292 9.4292 10.1602 10.1602 10.2063 10.2063 12.7490 12.7500 k = 0.5000 0.6818 0.0960 ( 2838 PWs) bands (ev): 5.3363 5.3363 5.3390 5.3390 5.7521 5.7521 5.7851 5.7851 6.2944 6.2944 6.2974 6.2974 6.5718 6.5718 6.6226 6.6226 7.0128 7.0128 7.0162 7.0162 7.4230 7.4230 7.4462 7.4462 8.6430 8.6430 8.6496 8.6496 9.4218 9.4218 9.4343 9.4343 10.1877 10.1877 10.2361 10.2361 12.7417 12.7437 k = 0.5000 0.6861 0.0836 ( 2836 PWs) bands (ev): 5.3386 5.3386 5.3414 5.3414 5.7535 5.7535 5.7888 5.7888 6.2958 6.2958 6.2995 6.2995 6.5720 6.5720 6.6271 6.6271 7.0101 7.0101 7.0133 7.0133 7.4205 7.4205 7.4456 7.4456 8.6131 8.6131 8.6189 8.6189 9.4259 9.4259 9.4390 9.4390 10.2129 10.2129 10.2630 10.2630 12.7354 12.7374 k = 0.5000 0.6903 0.0712 ( 2846 PWs) bands (ev): 5.3414 5.3414 5.3443 5.3443 5.7546 5.7546 5.7918 5.7918 6.2971 6.2971 6.3014 6.3014 6.5723 6.5723 6.6314 6.6314 7.0074 7.0074 7.0103 7.0103 7.4175 7.4175 7.4441 7.4441 8.5863 8.5863 8.5914 8.5914 9.4297 9.4297 9.4432 9.4432 10.2350 10.2350 10.2864 10.2864 12.7288 12.7308 k = 0.5000 0.6946 0.0588 ( 2842 PWs) bands (ev): 5.3448 5.3448 5.3477 5.3477 5.7550 5.7550 5.7940 5.7940 6.2984 6.2984 6.3033 6.3033 6.5727 6.5727 6.6355 6.6355 7.0047 7.0047 7.0073 7.0073 7.4137 7.4137 7.4416 7.4416 8.5632 8.5632 8.5675 8.5675 9.4332 9.4332 9.4470 9.4470 10.2534 10.2534 10.3056 10.3056 12.7235 12.7249 k = 0.5000 0.6989 0.0464 ( 2850 PWs) bands (ev): 5.3487 5.3487 5.3516 5.3516 5.7548 5.7548 5.7952 5.7952 6.2996 6.2996 6.3051 6.3051 6.5732 6.5732 6.6391 6.6391 7.0020 7.0020 7.0043 7.0043 7.4091 7.4091 7.4380 7.4380 8.5440 8.5440 8.5478 8.5478 9.4365 9.4365 9.4504 9.4504 10.2676 10.2676 10.3202 10.3202 12.7184 12.7203 k = 0.5000 0.6989 0.0464 ( 2850 PWs) bands (ev): 5.3487 5.3487 5.3516 5.3516 5.7548 5.7548 5.7952 5.7952 6.2996 6.2996 6.3051 6.3051 6.5732 6.5732 6.6391 6.6391 7.0020 7.0020 7.0043 7.0043 7.4091 7.4091 7.4380 7.4380 8.5440 8.5440 8.5478 8.5478 9.4365 9.4365 9.4504 9.4504 10.2676 10.2676 10.3202 10.3202 12.7186 12.7205 k = 0.5000 0.6956 0.0342 ( 2852 PWs) bands (ev): 5.3461 5.3461 5.3490 5.3490 5.7588 5.7588 5.7994 5.7994 6.3005 6.3005 6.3060 6.3060 6.5741 6.5741 6.6403 6.6403 7.0009 7.0009 7.0030 7.0030 7.4113 7.4113 7.4402 7.4402 8.5371 8.5371 8.5413 8.5413 9.4325 9.4325 9.4460 9.4460 10.2722 10.2722 10.3253 10.3253 12.7267 12.7280 k = 0.5000 0.6922 0.0219 ( 2858 PWs) bands (ev): 5.3439 5.3439 5.3468 5.3468 5.7622 5.7622 5.8027 5.8027 6.3014 6.3014 6.3068 6.3068 6.5751 6.5751 6.6410 6.6410 6.9999 6.9999 7.0019 7.0019 7.4127 7.4127 7.4415 7.4415 8.5340 8.5340 8.5386 8.5386 9.4282 9.4282 9.4411 9.4411 10.2729 10.2729 10.3261 10.3261 12.7352 12.7369 k = 0.5000 0.6889 0.0097 ( 2858 PWs) bands (ev): 5.3421 5.3421 5.3450 5.3450 5.7649 5.7649 5.8050 5.8050 6.3021 6.3021 6.3073 6.3073 6.5762 6.5762 6.6411 6.6411 6.9990 6.9990 7.0009 7.0009 7.4136 7.4136 7.4419 7.4419 8.5346 8.5346 8.5399 8.5399 9.4235 9.4235 9.4357 9.4357 10.2697 10.2697 10.3227 10.3227 12.7448 12.7470 k = 0.5000 0.6856-0.0025 ( 2858 PWs) bands (ev): 5.3408 5.3408 5.3436 5.3436 5.7670 5.7670 5.8063 5.8063 6.3027 6.3027 6.3076 6.3076 6.5773 6.5773 6.6406 6.6406 6.9981 6.9981 7.0001 7.0001 7.4140 7.4140 7.4415 7.4415 8.5390 8.5390 8.5451 8.5451 9.4184 9.4184 9.4298 9.4298 10.2630 10.2630 10.3151 10.3151 12.7552 12.7571 k = 0.5000 0.6823-0.0147 ( 2860 PWs) bands (ev): 5.3401 5.3401 5.3428 5.3428 5.7683 5.7683 5.8066 5.8066 6.3031 6.3031 6.3077 6.3077 6.5784 6.5784 6.6394 6.6394 6.9975 6.9975 6.9996 6.9996 7.4139 7.4139 7.4403 7.4403 8.5469 8.5469 8.5538 8.5538 9.4128 9.4128 9.4234 9.4234 10.2529 10.2529 10.3038 10.3038 12.7655 12.7676 k = 0.5000 0.6790-0.0269 ( 2852 PWs) bands (ev): 5.3400 5.3400 5.3425 5.3425 5.7689 5.7689 5.8059 5.8059 6.3034 6.3034 6.3077 6.3077 6.5796 6.5796 6.6378 6.6378 6.9970 6.9970 6.9992 6.9992 7.4135 7.4135 7.4386 7.4386 8.5581 8.5581 8.5658 8.5658 9.4068 9.4068 9.4164 9.4164 10.2399 10.2399 10.2891 10.2891 12.7762 12.7781 k = 0.5000 0.6757-0.0392 ( 2850 PWs) bands (ev): 5.3403 5.3403 5.3426 5.3426 5.7689 5.7689 5.8041 5.8041 6.3037 6.3037 6.3074 6.3074 6.5808 6.5808 6.6355 6.6355 6.9967 6.9967 6.9991 6.9991 7.4129 7.4129 7.4364 7.4364 8.5722 8.5722 8.5807 8.5807 9.4003 9.4003 9.4089 9.4089 10.2245 10.2245 10.2716 10.2716 12.7867 12.7886 k = 0.5000 0.6723-0.0514 ( 2854 PWs) bands (ev): 5.3411 5.3411 5.3432 5.3432 5.7683 5.7683 5.8015 5.8015 6.3037 6.3037 6.3070 6.3070 6.5820 6.5820 6.6329 6.6329 6.9965 6.9965 6.9991 6.9991 7.4121 7.4121 7.4339 7.4339 8.5888 8.5888 8.5980 8.5980 9.3934 9.3934 9.4009 9.4009 10.2074 10.2074 10.2518 10.2519 12.7971 12.7983 k = 0.5000 0.6690-0.0636 ( 2856 PWs) bands (ev): 5.3423 5.3423 5.3441 5.3441 5.7673 5.7673 5.7982 5.7982 6.3037 6.3037 6.3065 6.3065 6.5832 6.5832 6.6299 6.6299 6.9966 6.9966 6.9992 6.9992 7.4112 7.4112 7.4312 7.4312 8.6074 8.6074 8.6171 8.6171 9.3860 9.3860 9.3924 9.3924 10.1891 10.1891 10.2306 10.2306 12.8058 12.8069 k = 0.5000 0.6657-0.0758 ( 2856 PWs) bands (ev): 5.3438 5.3438 5.3454 5.3454 5.7659 5.7659 5.7942 5.7942 6.3037 6.3037 6.3060 6.3060 6.5846 6.5846 6.6266 6.6266 6.9967 6.9967 6.9994 6.9994 7.4104 7.4104 7.4284 7.4284 8.6274 8.6274 8.6375 8.6375 9.3783 9.3783 9.3835 9.3835 10.1705 10.1705 10.2086 10.2086 12.8142 12.8151 k = 0.5000 0.6624-0.0880 ( 2854 PWs) bands (ev): 5.3455 5.3455 5.3468 5.3468 5.7645 5.7645 5.7898 5.7898 6.3036 6.3036 6.3055 6.3055 6.5860 6.5860 6.6232 6.6232 6.9971 6.9971 6.9997 6.9997 7.4097 7.4097 7.4256 7.4256 8.6482 8.6482 8.6583 8.6583 9.3702 9.3702 9.3744 9.3744 10.1522 10.1522 10.1866 10.1866 12.8218 12.8223 k = 0.5000 0.6591-0.1002 ( 2858 PWs) bands (ev): 5.3473 5.3473 5.3484 5.3484 5.7629 5.7629 5.7852 5.7852 6.3034 6.3034 6.3049 6.3049 6.5876 6.5876 6.6197 6.6197 6.9975 6.9975 7.0000 7.0000 7.4091 7.4091 7.4229 7.4229 8.6690 8.6690 8.6788 8.6788 9.3621 9.3621 9.3652 9.3652 10.1350 10.1350 10.1652 10.1652 12.8281 12.8287 k = 0.5000 0.6558-0.1125 ( 2854 PWs) bands (ev): 5.3491 5.3491 5.3499 5.3499 5.7617 5.7617 5.7806 5.7806 6.3033 6.3033 6.3044 6.3044 6.5892 6.5892 6.6162 6.6162 6.9980 6.9980 7.0002 7.0002 7.4088 7.4088 7.4203 7.4203 8.6891 8.6891 8.6982 8.6982 9.3541 9.3541 9.3562 9.3562 10.1196 10.1196 10.1453 10.1453 12.8335 12.8341 k = 0.5000 0.6524-0.1247 ( 2856 PWs) bands (ev): 5.3508 5.3508 5.3514 5.3514 5.7607 5.7607 5.7761 5.7761 6.3031 6.3031 6.3040 6.3040 6.5911 6.5911 6.6127 6.6127 6.9985 6.9985 7.0004 7.0004 7.4086 7.4086 7.4179 7.4179 8.7075 8.7075 8.7155 8.7155 9.3466 9.3466 9.3479 9.3479 10.1065 10.1065 10.1275 10.1275 12.8377 12.8381 k = 0.5000 0.6491-0.1369 ( 2856 PWs) bands (ev): 5.3522 5.3522 5.3527 5.3527 5.7602 5.7602 5.7719 5.7719 6.3030 6.3030 6.3036 6.3036 6.5931 6.5931 6.6093 6.6093 6.9990 6.9990 7.0005 7.0005 7.4088 7.4088 7.4157 7.4157 8.7234 8.7234 8.7299 8.7299 9.3400 9.3400 9.3408 9.3408 10.0964 10.0964 10.1124 10.1124 12.8411 12.8412 k = 0.5000 0.6458-0.1491 ( 2856 PWs) bands (ev): 5.3533 5.3533 5.3536 5.3536 5.7603 5.7603 5.7682 5.7682 6.3030 6.3030 6.3033 6.3033 6.5953 6.5953 6.6061 6.6061 6.9994 6.9994 7.0005 7.0005 7.4092 7.4092 7.4138 7.4138 8.7359 8.7359 8.7405 8.7405 9.3349 9.3349 9.3352 9.3352 10.0896 10.0896 10.1004 10.1004 12.8435 12.8437 k = 0.5000 0.6425-0.1613 ( 2854 PWs) bands (ev): 5.3540 5.3540 5.3542 5.3542 5.7612 5.7612 5.7651 5.7651 6.3030 6.3030 6.3031 6.3031 6.5977 6.5977 6.6031 6.6031 6.9998 6.9998 7.0004 7.0004 7.4099 7.4099 7.4122 7.4122 8.7443 8.7443 8.7467 8.7467 9.3315 9.3315 9.3317 9.3317 10.0866 10.0866 10.0920 10.0920 12.8449 12.8450 k = 0.5000 0.6392-0.1735 ( 2856 PWs) bands (ev): 5.3543 5.3543 5.3543 5.3543 5.7628 5.7628 5.7628 5.7628 6.3030 6.3030 6.3030 6.3030 6.6003 6.6003 6.6003 6.6003 7.0001 7.0001 7.0001 7.0001 7.4109 7.4109 7.4109 7.4109 8.7480 8.7480 8.7480 8.7480 9.3304 9.3304 9.3304 9.3304 10.0873 10.0873 10.0873 10.0873 12.8454 12.8454 k = 0.5000 0.6392-0.1735 ( 2856 PWs) bands (ev): 5.3543 5.3543 5.3543 5.3543 5.7628 5.7628 5.7628 5.7628 6.3030 6.3030 6.3030 6.3030 6.6003 6.6003 6.6003 6.6003 7.0001 7.0001 7.0001 7.0001 7.4109 7.4109 7.4109 7.4109 8.7480 8.7480 8.7480 8.7480 9.3304 9.3304 9.3304 9.3304 10.0873 10.0873 10.0873 10.0873 12.8454 12.8454 k = 0.4868 0.6392-0.1735 ( 2862 PWs) bands (ev): 5.3233 5.3233 5.3860 5.3860 5.7539 5.7539 5.7720 5.7720 6.2827 6.2827 6.3228 6.3228 6.5938 6.5938 6.6062 6.6062 6.9812 6.9812 7.0174 7.0174 7.4052 7.4052 7.4181 7.4181 8.7007 8.7007 8.7955 8.7955 9.3070 9.3070 9.3487 9.3487 10.0734 10.0734 10.1036 10.1036 12.8096 12.8097 k = 0.4737 0.6392-0.1735 ( 2862 PWs) bands (ev): 5.2930 5.2930 5.4181 5.4181 5.7453 5.7453 5.7815 5.7815 6.2620 6.2620 6.3421 6.3421 6.5869 6.5869 6.6115 6.6115 6.9610 6.9610 7.0326 7.0326 7.4011 7.4011 7.4270 7.4270 8.6545 8.6545 8.8427 8.8427 9.2788 9.2788 9.3620 9.3620 10.0613 10.0613 10.1226 10.1226 12.7771 12.7771 k = 0.4605 0.6392-0.1735 ( 2862 PWs) bands (ev): 5.2635 5.2635 5.4506 5.4506 5.7372 5.7372 5.7913 5.7913 6.2411 6.2411 6.3608 6.3608 6.5796 6.5796 6.6159 6.6159 6.9400 6.9400 7.0456 7.0456 7.3984 7.3984 7.4373 7.4373 8.6098 8.6098 8.8881 8.8881 9.2468 9.2468 9.3708 9.3708 10.0506 10.0506 10.1445 10.1445 12.7476 12.7477 k = 0.4474 0.6392-0.1735 ( 2860 PWs) bands (ev): 5.2350 5.2350 5.4831 5.4831 5.7295 5.7295 5.8012 5.8012 6.2199 6.2199 6.3788 6.3788 6.5722 6.5722 6.6195 6.6195 6.9186 6.9186 7.0561 7.0561 7.3971 7.3971 7.4487 7.4487 8.5673 8.5673 8.9293 8.9293 9.2136 9.2136 9.3756 9.3756 10.0409 10.0409 10.1693 10.1693 12.7208 12.7208 k = 0.4342 0.6392-0.1735 ( 2854 PWs) bands (ev): 5.2075 5.2075 5.5156 5.5156 5.7224 5.7224 5.8112 5.8112 6.1986 6.1986 6.3961 6.3961 6.5648 6.5648 6.6221 6.6221 6.8973 6.8973 7.0641 7.0641 7.3969 7.3969 7.4608 7.4608 8.5277 8.5277 8.9605 8.9605 9.1854 9.1854 9.3769 9.3769 10.0317 10.0317 10.1968 10.1968 12.6964 12.6964 k = 0.4211 0.6392-0.1735 ( 2850 PWs) bands (ev): 5.1810 5.1810 5.5477 5.5477 5.7157 5.7157 5.8213 5.8213 6.1774 6.1774 6.4125 6.4125 6.5573 6.5573 6.6236 6.6236 6.8763 6.8763 7.0696 7.0696 7.3978 7.3978 7.4730 7.4730 8.4916 8.4916 8.9702 8.9702 9.1741 9.1741 9.3753 9.3753 10.0229 10.0229 10.2266 10.2266 12.6740 12.6740 k = 0.4079 0.6392-0.1735 ( 2850 PWs) bands (ev): 5.1557 5.1557 5.5792 5.5792 5.7096 5.7096 5.8312 5.8312 6.1562 6.1562 6.4279 6.4279 6.5501 6.5501 6.6239 6.6239 6.8562 6.8562 7.0726 7.0726 7.3995 7.3995 7.4847 7.4847 8.4596 8.4596 8.9502 8.9502 9.1889 9.1889 9.3713 9.3713 10.0144 10.0144 10.2581 10.2581 12.6534 12.6534 k = 0.3947 0.6392-0.1735 ( 2848 PWs) bands (ev): 5.1316 5.1316 5.6097 5.6097 5.7042 5.7042 5.8410 5.8410 6.1352 6.1352 6.4422 6.4422 6.5431 6.5431 6.6230 6.6230 6.8374 6.8374 7.0732 7.0732 7.4019 7.4019 7.4953 7.4953 8.4324 8.4324 8.9077 8.9077 9.2232 9.2232 9.3652 9.3652 10.0066 10.0066 10.2907 10.2907 12.6344 12.6344 k = 0.3816 0.6392-0.1735 ( 2848 PWs) bands (ev): 5.1087 5.1087 5.6388 5.6388 5.6998 5.6998 5.8504 5.8504 6.1147 6.1147 6.4551 6.4551 6.5367 6.5367 6.6207 6.6207 6.8202 6.8202 7.0716 7.0716 7.4050 7.4050 7.5042 7.5042 8.4105 8.4105 8.8534 8.8534 9.2673 9.2673 9.3575 9.3575 9.9995 9.9995 10.3237 10.3237 12.6171 12.6171 k = 0.3684 0.6392-0.1735 ( 2844 PWs) bands (ev): 5.0870 5.0870 5.6652 5.6652 5.6972 5.6972 5.8594 5.8594 6.0947 6.0947 6.4659 6.4659 6.5312 6.5312 6.6172 6.6172 6.8051 6.8051 7.0679 7.0679 7.4086 7.4086 7.5110 7.5110 8.3944 8.3944 8.7930 8.7930 9.3158 9.3158 9.3490 9.3490 9.9935 9.9935 10.3563 10.3563 12.6013 12.6013 k = 0.3553 0.6392-0.1735 ( 2850 PWs) bands (ev): 5.0665 5.0665 5.6817 5.6817 5.7033 5.7033 5.8675 5.8675 6.0755 6.0755 6.4739 6.4739 6.5272 6.5272 6.6125 6.6125 6.7925 6.7925 7.0622 7.0622 7.4125 7.4125 7.5153 7.5153 8.3840 8.3840 8.7295 8.7295 9.3371 9.3371 9.3697 9.3697 9.9888 9.9888 10.3877 10.3877 12.5872 12.5872 k = 0.3421 0.6392-0.1735 ( 2852 PWs) bands (ev): 5.0473 5.0473 5.6832 5.6832 5.7230 5.7230 5.8748 5.8748 6.0575 6.0575 6.4777 6.4777 6.5255 6.5255 6.6068 6.6068 6.7827 6.7827 7.0546 7.0546 7.4167 7.4167 7.5171 7.5171 8.3794 8.3794 8.6647 8.6647 9.3272 9.3272 9.4231 9.4231 9.9858 9.9858 10.4172 10.4172 12.5748 12.5748 k = 0.3289 0.6392-0.1735 ( 2850 PWs) bands (ev): 5.0293 5.0293 5.6816 5.6816 5.7440 5.7440 5.8811 5.8811 6.0410 6.0410 6.4768 6.4768 6.5259 6.5259 6.6007 6.6007 6.7759 6.7759 7.0453 7.0453 7.4208 7.4208 7.5168 7.5168 8.3799 8.3799 8.6001 8.6001 9.3167 9.3167 9.4786 9.4786 9.9845 9.9845 10.4440 10.4440 12.5644 12.5644 k = 0.3158 0.6392-0.1735 ( 2850 PWs) bands (ev): 5.0126 5.0126 5.6800 5.6800 5.7628 5.7628 5.8861 5.8861 6.0264 6.0264 6.4723 6.4723 6.5264 6.5264 6.5951 6.5951 6.7725 6.7725 7.0345 7.0345 7.4245 7.4245 7.5148 7.5148 8.3849 8.3849 8.5368 8.5368 9.3068 9.3068 9.5356 9.5356 9.9852 9.9852 10.4672 10.4672 12.5561 12.5561 k = 0.3026 0.6392-0.1735 ( 2848 PWs) bands (ev): 4.9970 4.9970 5.6787 5.6787 5.7782 5.7782 5.8901 5.8901 6.0141 6.0141 6.4655 6.4655 6.5244 6.5244 6.5909 6.5909 6.7723 6.7723 7.0224 7.0224 7.4276 7.4276 7.5116 7.5116 8.3926 8.3926 8.4765 8.4765 9.2981 9.2981 9.5939 9.5939 9.9878 9.9878 10.4862 10.4862 12.5502 12.5502 k = 0.2895 0.6392-0.1735 ( 2846 PWs) bands (ev): 4.9827 4.9827 5.6781 5.6781 5.7894 5.7894 5.8935 5.8935 6.0045 6.0045 6.4574 6.4574 6.5185 6.5185 6.5887 6.5887 6.7754 6.7754 7.0093 7.0093 7.4294 7.4294 7.5080 7.5080 8.3951 8.3951 8.4274 8.4274 9.2913 9.2913 9.6534 9.6534 9.9921 9.9921 10.5005 10.5005 12.5467 12.5467 k = 0.2763 0.6392-0.1735 ( 2848 PWs) bands (ev): 4.9696 4.9696 5.6780 5.6780 5.7958 5.7958 5.8968 5.8968 5.9976 5.9976 6.4483 6.4483 6.5087 6.5087 6.5877 6.5877 6.7815 6.7815 6.9955 6.9955 7.4295 7.4295 7.5043 7.5043 8.3568 8.3568 8.4249 8.4249 9.2872 9.2872 9.7141 9.7141 9.9981 9.9981 10.5095 10.5095 12.5458 12.5458 k = 0.2632 0.6392-0.1735 ( 2848 PWs) bands (ev): 4.9576 4.9576 5.6784 5.6784 5.7969 5.7969 5.9007 5.9007 5.9932 5.9932 6.4387 6.4387 6.4960 6.4960 6.5870 6.5870 6.7902 6.7902 6.9815 6.9815 7.4274 7.4274 7.5011 7.5011 8.3098 8.3098 8.4371 8.4371 9.2864 9.2864 9.7759 9.7759 10.0056 10.0056 10.5129 10.5129 12.5476 12.5476 k = 0.2500 0.6392-0.1735 ( 2852 PWs) bands (ev): 4.9468 4.9468 5.6795 5.6795 5.7935 5.7935 5.9052 5.9052 5.9908 5.9908 6.4284 6.4284 6.4817 6.4817 6.5854 6.5854 6.8009 6.8009 6.9676 6.9676 7.4226 7.4226 7.4983 7.4983 8.2680 8.2680 8.4502 8.4502 9.2897 9.2897 9.8387 9.8387 10.0143 10.0143 10.5104 10.5104 12.5519 12.5519 k = 0.2368 0.6392-0.1735 ( 2844 PWs) bands (ev): 4.9370 4.9370 5.6810 5.6810 5.7865 5.7865 5.9099 5.9099 5.9901 5.9901 6.4170 6.4170 6.4674 6.4674 6.5826 6.5826 6.8129 6.8129 6.9543 6.9543 7.4150 7.4150 7.4958 7.4958 8.2336 8.2336 8.4624 8.4624 9.2976 9.2976 9.9023 9.9023 10.0238 10.0238 10.5020 10.5020 12.5586 12.5586 k = 0.2237 0.6392-0.1735 ( 2844 PWs) bands (ev): 4.9282 4.9282 5.6830 5.6830 5.7772 5.7772 5.9141 5.9141 5.9905 5.9905 6.4034 6.4034 6.4546 6.4546 6.5782 6.5782 6.8252 6.8252 6.9420 6.9420 7.4043 7.4043 7.4932 7.4932 8.2076 8.2076 8.4729 8.4729 9.3103 9.3103 9.9666 9.9666 10.0341 10.0341 10.4879 10.4879 12.5675 12.5675 k = 0.2105 0.6392-0.1735 ( 2848 PWs) bands (ev): 4.9204 4.9204 5.6853 5.6853 5.7667 5.7667 5.9176 5.9176 5.9917 5.9917 6.3871 6.3871 6.4448 6.4448 6.5723 6.5723 6.8369 6.8369 6.9311 6.9311 7.3903 7.3903 7.4906 7.4906 8.1909 8.1909 8.4813 8.4813 9.3281 9.3281 10.0302 10.0302 10.0458 10.0458 10.4683 10.4683 12.5783 12.5783 k = 0.1974 0.6392-0.1735 ( 2850 PWs) bands (ev): 4.9136 4.9136 5.6875 5.6875 5.7561 5.7561 5.9201 5.9201 5.9931 5.9931 6.3679 6.3679 6.4385 6.4385 6.5650 6.5650 6.8470 6.8470 6.9222 6.9222 7.3730 7.3730 7.4879 7.4879 8.1836 8.1836 8.4874 8.4874 9.3508 9.3508 10.0538 10.0538 10.0976 10.0976 10.4437 10.4437 12.5904 12.5904 k = 0.1842 0.6392-0.1735 ( 2850 PWs) bands (ev): 4.9076 4.9076 5.6892 5.6892 5.7463 5.7463 5.9218 5.9218 5.9946 5.9946 6.3466 6.3466 6.4357 6.4357 6.5564 6.5564 6.8544 6.8544 6.9158 6.9158 7.3528 7.3528 7.4853 7.4853 8.1854 8.1854 8.4913 8.4913 9.3781 9.3781 10.0639 10.0639 10.1621 10.1621 10.4150 10.4150 12.6034 12.6034 k = 0.1711 0.6392-0.1735 ( 2848 PWs) bands (ev): 4.9024 4.9024 5.6895 5.6895 5.7386 5.7386 5.9227 5.9227 5.9956 5.9956 6.3239 6.3239 6.4357 6.4357 6.5469 6.5469 6.8582 6.8582 6.9120 6.9120 7.3302 7.3302 7.4831 7.4831 8.1958 8.1958 8.4931 8.4931 9.4094 9.4094 10.0729 10.0729 10.2249 10.2249 10.3839 10.3839 12.6164 12.6164 k = 0.1579 0.6392-0.1735 ( 2848 PWs) bands (ev): 4.8980 4.8980 5.6871 5.6871 5.7344 5.7344 5.9232 5.9232 5.9961 5.9961 6.3006 6.3006 6.4383 6.4383 6.5369 6.5369 6.8588 6.8588 6.9100 6.9100 7.3061 7.3061 7.4812 7.4812 8.2135 8.2135 8.4932 8.4932 9.4443 9.4443 10.0808 10.0808 10.2779 10.2779 10.3586 10.3586 12.6276 12.6276 k = 0.1447 0.6392-0.1735 ( 2858 PWs) bands (ev): 4.8943 4.8943 5.6818 5.6818 5.7340 5.7340 5.9232 5.9232 5.9958 5.9958 6.2771 6.2771 6.4430 6.4430 6.5269 6.5269 6.8569 6.8569 6.9082 6.9082 7.2819 7.2819 7.4798 7.4798 8.2376 8.2376 8.4918 8.4918 9.4820 9.4820 10.0872 10.0872 10.2817 10.2817 10.3791 10.3791 12.6270 12.6270 k = 0.1316 0.6392-0.1735 ( 2858 PWs) bands (ev): 4.8912 4.8912 5.6745 5.6745 5.7367 5.7367 5.9232 5.9232 5.9949 5.9949 6.2538 6.2538 6.4492 6.4492 6.5177 6.5177 6.8537 6.8537 6.9050 6.9050 7.2586 7.2586 7.4788 7.4788 8.2665 8.2665 8.4895 8.4895 9.5218 9.5218 10.0916 10.0916 10.2474 10.2474 10.4345 10.4345 12.5940 12.5940 k = 0.1184 0.6392-0.1735 ( 2854 PWs) bands (ev): 4.8886 4.8886 5.6664 5.6664 5.7413 5.7413 5.9231 5.9231 5.9932 5.9932 6.2312 6.2312 6.4558 6.4558 6.5106 6.5106 6.8497 6.8497 6.8994 6.8994 7.2374 7.2374 7.4782 7.4782 8.2990 8.2990 8.4865 8.4865 9.5629 9.5629 10.0936 10.0936 10.2066 10.2066 10.4937 10.4937 12.5484 12.5484 k = 0.1053 0.6392-0.1735 ( 2856 PWs) bands (ev): 4.8865 4.8865 5.6583 5.6583 5.7470 5.7470 5.9231 5.9231 5.9908 5.9908 6.2095 6.2095 6.4601 6.4601 6.5082 6.5082 6.8448 6.8448 6.8911 6.8911 7.2190 7.2190 7.4778 7.4778 8.3336 8.3336 8.4832 8.4832 9.6046 9.6046 10.0925 10.0925 10.1652 10.1652 10.5518 10.5518 12.5033 12.5033 k = 0.0921 0.6392-0.1735 ( 2854 PWs) bands (ev): 4.8849 4.8849 5.6506 5.6506 5.7532 5.7532 5.9233 5.9233 5.9879 5.9879 6.1892 6.1892 6.4597 6.4597 6.5129 6.5129 6.8385 6.8385 6.8809 6.8809 7.2039 7.2039 7.4777 7.4777 8.3690 8.3690 8.4798 8.4798 9.6461 9.6461 10.0853 10.0853 10.1278 10.1278 10.6069 10.6069 12.4613 12.4613 k = 0.0789 0.6392-0.1735 ( 2856 PWs) bands (ev): 4.8836 4.8836 5.6436 5.6436 5.7595 5.7595 5.9239 5.9239 5.9845 5.9845 6.1706 6.1706 6.4555 6.4555 6.5239 6.5239 6.8291 6.8291 6.8708 6.8708 7.1920 7.1920 7.4777 7.4777 8.4035 8.4035 8.4769 8.4769 9.6867 9.6867 10.0639 10.0639 10.1038 10.1038 10.6581 10.6581 12.4233 12.4233 k = 0.0658 0.6392-0.1735 ( 2854 PWs) bands (ev): 4.8826 4.8826 5.6376 5.6376 5.7655 5.7655 5.9247 5.9247 5.9809 5.9809 6.1540 6.1540 6.4498 6.4498 6.5387 6.5387 6.8156 6.8156 6.8630 6.8630 7.1830 7.1830 7.4778 7.4778 8.4351 8.4351 8.4753 8.4753 9.7254 9.7254 10.0315 10.0315 10.0917 10.0917 10.7040 10.7040 12.3901 12.3901 k = 0.0526 0.6392-0.1735 ( 2852 PWs) bands (ev): 4.8819 4.8819 5.6325 5.6325 5.7711 5.7711 5.9259 5.9259 5.9773 5.9773 6.1399 6.1399 6.4442 6.4442 6.5552 6.5552 6.7985 6.7985 6.8578 6.8578 7.1766 7.1766 7.4780 7.4780 8.4576 8.4576 8.4798 8.4798 9.7610 9.7610 9.9997 9.9997 10.0816 10.0816 10.7438 10.7438 12.3622 12.3622 k = 0.0395 0.6392-0.1735 ( 2854 PWs) bands (ev): 4.8814 4.8814 5.6284 5.6284 5.7759 5.7759 5.9273 5.9273 5.9737 5.9737 6.1284 6.1284 6.4394 6.4394 6.5721 6.5721 6.7800 6.7800 6.8546 6.8546 7.1721 7.1721 7.4781 7.4781 8.4628 8.4628 8.4973 8.4973 9.7924 9.7924 9.9724 9.9724 10.0714 10.0714 10.7761 10.7761 12.3400 12.3400 k = 0.0263 0.6392-0.1735 ( 2852 PWs) bands (ev): 4.8811 4.8811 5.6255 5.6255 5.7795 5.7795 5.9287 5.9287 5.9706 5.9706 6.1200 6.1200 6.4358 6.4358 6.5875 6.5875 6.7628 6.7628 6.8527 6.8527 7.1692 7.1692 7.4783 7.4783 8.4627 8.4627 8.5148 8.5148 9.8177 9.8177 9.9516 9.9516 10.0619 10.0619 10.8001 10.8001 12.3238 12.3238 k = 0.0132 0.6392-0.1735 ( 2850 PWs) bands (ev): 4.8809 4.8809 5.6238 5.6238 5.7818 5.7818 5.9298 5.9298 5.9685 5.9685 6.1149 6.1149 6.4335 6.4335 6.5991 6.5991 6.7500 6.7500 6.8516 6.8516 7.1677 7.1677 7.4784 7.4784 8.4621 8.4621 8.5262 8.5262 9.8345 9.8345 9.9386 9.9386 10.0548 10.0548 10.8148 10.8148 12.3141 12.3141 k = 0.0000 0.6392-0.1735 ( 2846 PWs) bands (ev): 4.8808 4.8808 5.6232 5.6232 5.7826 5.7826 5.9303 5.9303 5.9678 5.9678 6.1131 6.1131 6.4328 6.4328 6.6035 6.6035 6.7451 6.7451 6.8513 6.8513 7.1672 7.1672 7.4785 7.4785 8.4619 8.4619 8.5301 8.5301 9.8405 9.8405 9.9341 9.9341 10.0521 10.0521 10.8198 10.8198 12.3108 12.3108 k = 0.0000 0.6392-0.1735 ( 2846 PWs) bands (ev): 4.8808 4.8808 5.6232 5.6232 5.7826 5.7826 5.9303 5.9303 5.9678 5.9678 6.1131 6.1131 6.4328 6.4328 6.6035 6.6035 6.7451 6.7451 6.8513 6.8513 7.1672 7.1672 7.4785 7.4785 8.4619 8.4619 8.5301 8.5301 9.8405 9.8405 9.9341 9.9341 10.0521 10.0521 10.8198 10.8198 12.3108 12.3108 k = 0.0000 0.6425-0.1613 ( 2850 PWs) bands (ev): 4.8806 4.8806 5.6230 5.6230 5.7827 5.7827 5.9301 5.9301 5.9680 5.9680 6.1137 6.1137 6.4325 6.4325 6.6012 6.6012 6.7453 6.7453 6.8534 6.8534 7.1667 7.1667 7.4800 7.4800 8.4610 8.4610 8.5296 8.5296 9.8223 9.8223 9.9536 9.9536 10.0531 10.0531 10.8215 10.8215 12.3093 12.3093 k = 0.0000 0.6458-0.1491 ( 2850 PWs) bands (ev): 4.8801 4.8801 5.6225 5.6225 5.7831 5.7831 5.9298 5.9298 5.9687 5.9687 6.1152 6.1152 6.4319 6.4319 6.5945 6.5945 6.7456 6.7456 6.8595 6.8595 7.1652 7.1652 7.4847 7.4847 8.4581 8.4581 8.5281 8.5281 9.7870 9.7870 9.9920 9.9920 10.0567 10.0567 10.8266 10.8266 12.3050 12.3050 k = 0.0000 0.6491-0.1369 ( 2848 PWs) bands (ev): 4.8793 4.8793 5.6218 5.6218 5.7837 5.7837 5.9293 5.9293 5.9698 5.9698 6.1178 6.1178 6.4308 6.4308 6.5843 6.5843 6.7462 6.7462 6.8689 6.8689 7.1629 7.1629 7.4924 7.4924 8.4534 8.4534 8.5258 8.5258 9.7493 9.7493 10.0318 10.0318 10.0658 10.0658 10.8353 10.8353 12.2983 12.2983 k = 0.0000 0.6524-0.1247 ( 2856 PWs) bands (ev): 4.8781 4.8781 5.6207 5.6207 5.7844 5.7844 5.9285 5.9285 5.9712 5.9712 6.1211 6.1211 6.4293 6.4293 6.5715 6.5715 6.7469 6.7469 6.8806 6.8806 7.1597 7.1597 7.5030 7.5030 8.4468 8.4468 8.5226 8.5226 9.7127 9.7127 10.0549 10.0549 10.0939 10.0939 10.8479 10.8479 12.2897 12.2897 k = 0.0000 0.6558-0.1125 ( 2855 PWs) bands (ev): 4.8766 4.8766 5.6193 5.6193 5.7854 5.7854 5.9276 5.9276 5.9730 5.9730 6.1251 6.1251 6.4275 6.4275 6.5570 6.5570 6.7477 6.7477 6.8941 6.8941 7.1557 7.1557 7.5164 7.5164 8.4384 8.4384 8.5187 8.5187 9.6786 9.6786 10.0649 10.0649 10.1357 10.1357 10.8649 10.8649 12.2799 12.2799 k = 0.0000 0.6591-0.1002 ( 2855 PWs) bands (ev): 4.8749 4.8749 5.6178 5.6178 5.7866 5.7866 5.9266 5.9266 5.9750 5.9750 6.1295 6.1295 6.4254 6.4254 6.5417 6.5417 6.7487 6.7487 6.9086 6.9086 7.1510 7.1510 7.5323 7.5323 8.4282 8.4282 8.5142 8.5142 9.6478 9.6478 10.0732 10.0732 10.1782 10.1782 10.8868 10.8868 12.2696 12.2696 k = 0.0000 0.6624-0.0880 ( 2856 PWs) bands (ev): 4.8728 4.8728 5.6160 5.6160 5.7880 5.7880 5.9255 5.9255 5.9771 5.9771 6.1340 6.1340 6.4232 6.4232 6.5262 6.5262 6.7497 6.7497 6.9235 6.9235 7.1456 7.1456 7.5507 7.5507 8.4162 8.4162 8.5092 8.5092 9.6206 9.6206 10.0816 10.0816 10.2183 10.2183 10.9140 10.9140 12.2595 12.2595 k = 0.0000 0.6657-0.0758 ( 2855 PWs) bands (ev): 4.8706 4.8706 5.6141 5.6141 5.7895 5.7895 5.9243 5.9243 5.9793 5.9793 6.1385 6.1385 6.4210 6.4210 6.5112 6.5112 6.7507 6.7507 6.9385 6.9385 7.1397 7.1397 7.5711 7.5711 8.4027 8.4027 8.5040 8.5040 9.5974 9.5974 10.0901 10.0901 10.2547 10.2547 10.9470 10.9470 12.2496 12.2496 k = 0.0000 0.6690-0.0636 ( 2855 PWs) bands (ev): 4.8682 4.8682 5.6122 5.6122 5.7911 5.7911 5.9230 5.9230 5.9815 5.9815 6.1423 6.1423 6.4187 6.4187 6.4973 6.4973 6.7518 6.7518 6.9532 6.9532 7.1331 7.1331 7.5935 7.5935 8.3876 8.3876 8.4987 8.4987 9.5785 9.5785 10.0986 10.0986 10.2863 10.2863 10.9861 10.9861 12.2371 12.2371 k = 0.0000 0.6723-0.0514 ( 2856 PWs) bands (ev): 4.8655 4.8655 5.6100 5.6100 5.7928 5.7928 5.9216 5.9216 5.9837 5.9837 6.1454 6.1454 6.4165 6.4165 6.4849 6.4849 6.7529 6.7529 6.9674 6.9674 7.1259 7.1259 7.6176 7.6176 8.3712 8.3712 8.4934 8.4934 9.5643 9.5643 10.1069 10.1069 10.3128 10.3128 11.0314 11.0314 12.1956 12.1956 k = 0.0000 0.6757-0.0392 ( 2854 PWs) bands (ev): 4.8627 4.8627 5.6079 5.6079 5.7945 5.7945 5.9202 5.9202 5.9858 5.9858 6.1472 6.1472 6.4144 6.4144 6.4745 6.4745 6.7540 6.7540 6.9809 6.9809 7.1182 7.1182 7.6430 7.6430 8.3539 8.3539 8.4884 8.4884 9.5548 9.5548 10.1146 10.1146 10.3338 10.3338 11.0825 11.0825 12.1141 12.1141 k = 0.0000 0.6790-0.0269 ( 2854 PWs) bands (ev): 4.8598 4.8598 5.6058 5.6058 5.7962 5.7962 5.9187 5.9187 5.9878 5.9878 6.1477 6.1477 6.4122 6.4122 6.4667 6.4667 6.7550 6.7550 6.9936 6.9936 7.1100 7.1100 7.6695 7.6695 8.3358 8.3358 8.4837 8.4837 9.5503 9.5503 10.1215 10.1215 10.3493 10.3493 11.1389 11.1389 12.0238 12.0238 k = 0.0000 0.6823-0.0147 ( 2852 PWs) bands (ev): 4.8567 4.8567 5.6037 5.6037 5.7979 5.7979 5.9172 5.9172 5.9895 5.9895 6.1466 6.1466 6.4099 6.4099 6.4617 6.4617 6.7559 6.7559 7.0053 7.0053 7.1014 7.1014 7.6964 7.6964 8.3177 8.3177 8.4796 8.4796 9.5507 9.5507 10.1275 10.1275 10.3597 10.3597 11.1996 11.1996 11.9311 11.9311 k = 0.0000 0.6856-0.0025 ( 2850 PWs) bands (ev): 4.8535 4.8535 5.6016 5.6016 5.7994 5.7994 5.9156 5.9156 5.9909 5.9909 6.1440 6.1440 6.4073 6.4073 6.4596 6.4596 6.7568 6.7568 7.0158 7.0158 7.0923 7.0923 7.7234 7.7234 8.3000 8.3000 8.4761 8.4761 9.5561 9.5561 10.1324 10.1324 10.3651 10.3651 11.2632 11.2632 11.8384 11.8384 k = 0.0000 0.6889 0.0097 ( 2852 PWs) bands (ev): 4.8501 4.8501 5.5995 5.5995 5.8008 5.8008 5.9140 5.9140 5.9921 5.9921 6.1399 6.1399 6.4046 6.4046 6.4604 6.4604 6.7576 6.7576 7.0248 7.0248 7.0830 7.0830 7.7494 7.7494 8.2838 8.2838 8.4735 8.4735 9.5663 9.5663 10.1360 10.1360 10.3660 10.3660 11.3275 11.3275 11.7484 11.7484 k = 0.0000 0.6922 0.0219 ( 2852 PWs) bands (ev): 4.8466 4.8466 5.5975 5.5975 5.8021 5.8021 5.9124 5.9124 5.9930 5.9930 6.1346 6.1346 6.4019 6.4019 6.4634 6.4634 6.7583 6.7583 7.0318 7.0318 7.0740 7.0740 7.7737 7.7737 8.2701 8.2701 8.4718 8.4718 9.5811 9.5811 10.1384 10.1384 10.3627 10.3627 11.3864 11.3864 11.6669 11.6669 k = 0.0000 0.6956 0.0342 ( 2849 PWs) bands (ev): 4.8429 4.8429 5.5956 5.5956 5.8031 5.8031 5.9109 5.9109 5.9935 5.9935 6.1285 6.1285 6.3995 6.3995 6.4681 6.4681 6.7589 6.7589 7.0354 7.0354 7.0669 7.0669 7.7950 7.7950 8.2602 8.2602 8.4712 8.4712 9.6004 9.6004 10.1395 10.1395 10.3557 10.3557 11.4199 11.4199 11.6143 11.6143 k = 0.0000 0.6989 0.0464 ( 2844 PWs) bands (ev): 4.8390 4.8390 5.5939 5.5939 5.8038 5.8038 5.9094 5.9094 5.9936 5.9936 6.1218 6.1218 6.3975 6.3975 6.4741 6.4741 6.7595 6.7595 7.0331 7.0331 7.0640 7.0640 7.8119 7.8119 8.2557 8.2557 8.4718 8.4718 9.6234 9.6234 10.1393 10.1393 10.3451 10.3451 11.3923 11.3923 11.6265 11.6265 k = 0.5000 0.5795 0.3934 ( 2850 PWs) bands (ev): 5.3487 5.3487 5.3516 5.3516 5.7548 5.7548 5.7952 5.7952 6.2996 6.2996 6.3051 6.3051 6.5732 6.5732 6.6391 6.6391 7.0020 7.0020 7.0043 7.0043 7.4091 7.4091 7.4380 7.4380 8.5440 8.5440 8.5478 8.5478 9.4365 9.4365 9.4504 9.4504 10.2676 10.2676 10.3202 10.3202 12.7182 12.7206 k = 0.5000 0.5663 0.3934 ( 2852 PWs) bands (ev): 5.3610 5.3610 5.3637 5.3637 5.7468 5.7468 5.7886 5.7886 6.2998 6.2998 6.3060 6.3060 6.5727 6.5727 6.6423 6.6423 6.9986 6.9986 7.0007 7.0007 7.3941 7.3941 7.4239 7.4239 8.5296 8.5296 8.5321 8.5321 9.4495 9.4495 9.4642 9.4642 10.2786 10.2786 10.3297 10.3297 12.6973 12.6992 k = 0.5000 0.5531 0.3934 ( 2850 PWs) bands (ev): 5.3734 5.3734 5.3760 5.3760 5.7392 5.7392 5.7824 5.7824 6.3001 6.3001 6.3069 6.3069 6.5721 6.5721 6.6456 6.6456 6.9940 6.9940 6.9958 6.9958 7.3758 7.3758 7.4067 7.4067 8.5140 8.5140 8.5154 8.5154 9.4645 9.4645 9.4795 9.4795 10.2924 10.2924 10.3416 10.3416 12.6753 12.6757 k = 0.5000 0.5400 0.3934 ( 2848 PWs) bands (ev): 5.3860 5.3860 5.3883 5.3883 5.7320 5.7320 5.7768 5.7768 6.3005 6.3005 6.3078 6.3078 6.5715 6.5715 6.6489 6.6489 6.9879 6.9879 6.9892 6.9892 7.3550 7.3550 7.3872 7.3872 8.4969 8.4969 8.4972 8.4972 9.4816 9.4816 9.4964 9.4964 10.3089 10.3089 10.3559 10.3559 12.6516 12.6520 k = 0.5000 0.5268 0.3934 ( 2852 PWs) bands (ev): 5.3986 5.3986 5.4007 5.4007 5.7255 5.7255 5.7717 5.7717 6.3009 6.3009 6.3086 6.3086 6.5706 6.5706 6.6521 6.6521 6.9801 6.9801 6.9805 6.9805 7.3326 7.3326 7.3660 7.3660 8.4771 8.4771 8.4780 8.4780 9.5008 9.5008 9.5149 9.5149 10.3280 10.3280 10.3723 10.3723 12.6272 12.6282 k = 0.5000 0.5136 0.3934 ( 2842 PWs) bands (ev): 5.4110 5.4110 5.4129 5.4129 5.7196 5.7196 5.7673 5.7673 6.3014 6.3014 6.3094 6.3094 6.5695 6.5695 6.6554 6.6554 6.9694 6.9694 6.9704 6.9704 7.3095 7.3095 7.3442 7.3442 8.4547 8.4547 8.4567 8.4567 9.5222 9.5222 9.5354 9.5354 10.3494 10.3494 10.3909 10.3909 12.6017 12.6035 k = 0.5000 0.5004 0.3934 ( 2838 PWs) bands (ev): 5.4230 5.4230 5.4248 5.4248 5.7146 5.7146 5.7636 5.7636 6.3019 6.3019 6.3102 6.3102 6.5677 6.5677 6.6585 6.6585 6.9556 6.9556 6.9587 6.9587 7.2865 7.2865 7.3225 7.3225 8.4297 8.4297 8.4330 8.4330 9.5461 9.5461 9.5580 9.5580 10.3728 10.3728 10.4112 10.4112 12.5754 12.5761 k = 0.5000 0.4873 0.3934 ( 2840 PWs) bands (ev): 5.4343 5.4343 5.4361 5.4361 5.7106 5.7106 5.7608 5.7608 6.3024 6.3024 6.3110 6.3110 6.5651 6.5651 6.6614 6.6614 6.9387 6.9387 6.9449 6.9449 7.2645 7.2645 7.3016 7.3016 8.4020 8.4020 8.4066 8.4066 9.5724 9.5724 9.5830 9.5830 10.3977 10.3977 10.4329 10.4329 12.5486 12.5503 k = 0.5000 0.4741 0.3934 ( 2842 PWs) bands (ev): 5.4447 5.4447 5.4467 5.4467 5.7079 5.7079 5.7588 5.7588 6.3028 6.3028 6.3117 6.3117 6.5614 6.5614 6.6639 6.6639 6.9189 6.9189 6.9294 6.9294 7.2440 7.2440 7.2818 7.2818 8.3716 8.3716 8.3776 8.3776 9.6013 9.6013 9.6105 9.6105 10.4238 10.4238 10.4557 10.4557 12.5214 12.5227 k = 0.5000 0.4609 0.3934 ( 2842 PWs) bands (ev): 5.4537 5.4537 5.4562 5.4562 5.7066 5.7066 5.7580 5.7580 6.3030 6.3030 6.3123 6.3123 6.5563 6.5563 6.6660 6.6660 6.8964 6.8964 6.9124 6.9124 7.2253 7.2253 7.2635 7.2635 8.3386 8.3386 8.3461 8.3461 9.6328 9.6328 9.6406 9.6406 10.4507 10.4507 10.4794 10.4794 12.4932 12.4948 k = 0.5000 0.4478 0.3934 ( 2844 PWs) bands (ev): 5.4610 5.4610 5.4645 5.4645 5.7071 5.7071 5.7583 5.7583 6.3031 6.3031 6.3130 6.3130 6.5495 6.5495 6.6671 6.6671 6.8718 6.8718 6.8947 6.8947 7.2084 7.2084 7.2467 7.2467 8.3033 8.3033 8.3124 8.3124 9.6667 9.6667 9.6732 9.6732 10.4780 10.4780 10.5035 10.5035 12.4653 12.4674 k = 0.5000 0.4346 0.3934 ( 2846 PWs) bands (ev): 5.4662 5.4662 5.4713 5.4713 5.7095 5.7095 5.7600 5.7600 6.3029 6.3029 6.3135 6.3135 6.5406 6.5406 6.6668 6.6668 6.8462 6.8462 6.8770 6.8770 7.1929 7.1929 7.2311 7.2311 8.2661 8.2661 8.2769 8.2769 9.7030 9.7030 9.7081 9.7081 10.5055 10.5055 10.5279 10.5279 12.4372 12.4385 k = 0.5000 0.4214 0.3934 ( 2844 PWs) bands (ev): 5.4692 5.4692 5.4762 5.4762 5.7141 5.7141 5.7632 5.7632 6.3024 6.3024 6.3139 6.3139 6.5292 6.5292 6.6643 6.6643 6.8212 6.8212 6.8603 6.8603 7.1785 7.1785 7.2163 7.2163 8.2275 8.2275 8.2399 8.2399 9.7413 9.7413 9.7452 9.7452 10.5329 10.5329 10.5525 10.5525 12.4096 12.4099 k = 0.5000 0.4083 0.3934 ( 2844 PWs) bands (ev): 5.4697 5.4697 5.4791 5.4791 5.7208 5.7208 5.7678 5.7678 6.3014 6.3014 6.3143 6.3143 6.5153 6.5153 6.6582 6.6582 6.7986 6.7986 6.8452 6.8452 7.1646 7.1646 7.2019 7.2019 8.1880 8.1880 8.2022 8.2022 9.7813 9.7813 9.7841 9.7841 10.5603 10.5603 10.5771 10.5771 12.3810 12.3819 k = 0.5000 0.3951 0.3934 ( 2848 PWs) bands (ev): 5.4677 5.4677 5.4799 5.4799 5.7296 5.7296 5.7740 5.7740 6.2999 6.2999 6.3144 6.3144 6.4987 6.4987 6.6471 6.6471 6.7806 6.7806 6.8323 6.8323 7.1507 7.1507 7.1873 7.1873 8.1483 8.1483 8.1642 8.1642 9.8226 9.8226 9.8245 9.8245 10.5875 10.5875 10.6019 10.6019 12.3533 12.3536 k = 0.5000 0.3819 0.3934 ( 2848 PWs) bands (ev): 5.4632 5.4632 5.4784 5.4784 5.7402 5.7402 5.7815 5.7815 6.2978 6.2978 6.3144 6.3144 6.4797 6.4797 6.6304 6.6304 6.7683 6.7683 6.8219 6.8219 7.1362 7.1362 7.1721 7.1721 8.1092 8.1092 8.1266 8.1266 9.8646 9.8646 9.8658 9.8658 10.6149 10.6149 10.6270 10.6270 12.3254 12.3263 k = 0.5000 0.3688 0.3934 ( 2850 PWs) bands (ev): 5.4565 5.4565 5.4746 5.4746 5.7524 5.7524 5.7903 5.7903 6.2951 6.2951 6.3142 6.3142 6.4588 6.4588 6.6089 6.6089 6.7615 6.7615 6.8141 6.8141 7.1208 7.1208 7.1556 7.1556 8.0711 8.0711 8.0901 8.0901 9.9068 9.9068 9.9075 9.9075 10.6425 10.6425 10.6528 10.6528 12.2984 12.2987 k = 0.5000 0.3556 0.3934 ( 2854 PWs) bands (ev): 5.4478 5.4478 5.4687 5.4687 5.7659 5.7659 5.8002 5.8002 6.2915 6.2915 6.3138 6.3138 6.4366 6.4366 6.5845 6.5845 6.7587 6.7587 6.8086 6.8086 7.1039 7.1039 7.1375 7.1375 8.0349 8.0349 8.0552 8.0552 9.9486 9.9486 9.9489 9.9489 10.6709 10.6709 10.6796 10.6796 12.2717 12.2720 k = 0.5000 0.3424 0.3934 ( 2856 PWs) bands (ev): 5.4371 5.4371 5.4606 5.4606 5.7803 5.7803 5.8109 5.8109 6.2871 6.2871 6.3131 6.3131 6.4135 6.4135 6.5587 6.5587 6.7585 6.7585 6.8053 6.8053 7.0854 7.0854 7.1174 7.1174 8.0012 8.0012 8.0225 8.0225 9.9891 9.9891 9.9893 9.9893 10.7004 10.7004 10.7081 10.7081 12.2454 12.2458 k = 0.5000 0.3292 0.3934 ( 2854 PWs) bands (ev): 5.4249 5.4249 5.4505 5.4505 5.7954 5.7954 5.8222 5.8222 6.2817 6.2817 6.3121 6.3121 6.3904 6.3904 6.5330 6.5330 6.7600 6.7600 6.8037 6.8037 7.0651 7.0651 7.0949 7.0949 7.9704 7.9704 7.9925 7.9925 10.0277 10.0277 10.0281 10.0281 10.7318 10.7318 10.7388 10.7388 12.2198 12.2200 k = 0.5000 0.3161 0.3934 ( 2852 PWs) bands (ev): 5.4111 5.4111 5.4385 5.4385 5.8109 5.8109 5.8338 5.8338 6.2753 6.2753 6.3106 6.3106 6.3679 6.3679 6.5080 6.5080 6.7625 6.7625 6.8037 6.8037 7.0429 7.0429 7.0702 7.0702 7.9430 7.9430 7.9655 7.9655 10.0636 10.0636 10.0643 10.0643 10.7655 10.7655 10.7724 10.7724 12.1947 12.1949 k = 0.5000 0.3029 0.3934 ( 2852 PWs) bands (ev): 5.3960 5.3960 5.4248 5.4248 5.8266 5.8266 5.8455 5.8455 6.2680 6.2680 6.3081 6.3081 6.3469 6.3469 6.4844 6.4844 6.7655 6.7655 6.8047 6.8047 7.0189 7.0189 7.0430 7.0430 7.9192 7.9192 7.9419 7.9419 10.0960 10.0960 10.0975 10.0975 10.8022 10.8022 10.8094 10.8094 12.1703 12.1704 k = 0.5000 0.2897 0.3934 ( 2848 PWs) bands (ev): 5.3799 5.3799 5.4096 5.4096 5.8422 5.8422 5.8570 5.8570 6.2597 6.2597 6.3029 6.3029 6.3295 6.3295 6.4622 6.4622 6.7686 6.7686 6.8066 6.8066 6.9935 6.9935 7.0137 7.0137 7.8991 7.8991 7.9217 7.9217 10.1246 10.1246 10.1269 10.1269 10.8423 10.8423 10.8503 10.8503 12.1461 12.1467 k = 0.5000 0.2766 0.3934 ( 2846 PWs) bands (ev): 5.3627 5.3627 5.3930 5.3930 5.8575 5.8575 5.8681 5.8681 6.2507 6.2507 6.2919 6.2919 6.3192 6.3192 6.4417 6.4417 6.7713 6.7713 6.8089 6.8089 6.9672 6.9672 6.9827 6.9827 7.8826 7.8826 7.9048 7.9048 10.1490 10.1490 10.1524 10.1524 10.8860 10.8860 10.8952 10.8952 12.1227 12.1235 k = 0.5000 0.2634 0.3934 ( 2848 PWs) bands (ev): 5.3448 5.3448 5.3753 5.3753 5.8724 5.8724 5.8786 5.8786 6.2411 6.2411 6.2765 6.2765 6.3146 6.3146 6.4227 6.4227 6.7732 6.7732 6.8113 6.8113 6.9408 6.9408 6.9505 6.9505 7.8697 7.8697 7.8912 7.8912 10.1692 10.1692 10.1736 10.1736 10.9335 10.9335 10.9443 10.9443 12.0997 12.1009 k = 0.5000 0.2502 0.3934 ( 2852 PWs) bands (ev): 5.3262 5.3262 5.3566 5.3566 5.8865 5.8865 5.8883 5.8883 6.2312 6.2312 6.2603 6.2603 6.3123 6.3123 6.4052 6.4052 6.7735 6.7735 6.8130 6.8130 6.9154 6.9154 6.9184 6.9184 7.8600 7.8600 7.8807 7.8807 10.1852 10.1852 10.1907 10.1907 10.9845 10.9845 10.9971 10.9971 12.0776 12.0781 k = 0.5000 0.2371 0.3934 ( 2850 PWs) bands (ev): 5.3073 5.3073 5.3372 5.3372 5.8970 5.8970 5.8997 5.8997 6.2213 6.2213 6.2451 6.2451 6.3110 6.3110 6.3889 6.3889 6.7708 6.7708 6.8123 6.8123 6.8885 6.8885 6.8928 6.8928 7.8531 7.8531 7.8729 7.8729 10.1975 10.1975 10.2040 10.2040 11.0385 11.0385 11.0532 11.0532 12.0561 12.0566 k = 0.5000 0.2239 0.3934 ( 2852 PWs) bands (ev): 5.2881 5.2881 5.3173 5.3173 5.9044 5.9044 5.9117 5.9117 6.2117 6.2117 6.2310 6.2310 6.3102 6.3102 6.3738 6.3738 6.7636 6.7636 6.8046 6.8046 6.8655 6.8655 6.8750 6.8750 7.8488 7.8488 7.8675 7.8675 10.2064 10.2064 10.2138 10.2138 11.0950 11.0950 11.1120 11.1120 12.0346 12.0366 k = 0.5000 0.2107 0.3934 ( 2844 PWs) bands (ev): 5.2688 5.2688 5.2971 5.2971 5.9106 5.9106 5.9223 5.9223 6.2028 6.2028 6.2183 6.2183 6.3100 6.3100 6.3596 6.3596 6.7510 6.7510 6.7851 6.7851 6.8549 6.8549 6.8633 6.8633 7.8466 7.8466 7.8643 7.8643 10.2124 10.2124 10.2205 10.2205 11.1533 11.1533 11.1726 11.1726 12.0142 12.0143 k = 0.5000 0.1975 0.3934 ( 2844 PWs) bands (ev): 5.2497 5.2497 5.2769 5.2769 5.9153 5.9153 5.9312 5.9312 6.1948 6.1948 6.2069 6.2069 6.3103 6.3103 6.3463 6.3463 6.7334 6.7334 6.7575 6.7575 6.8532 6.8532 6.8574 6.8574 7.8462 7.8462 7.8627 7.8627 10.2161 10.2161 10.2247 10.2247 11.2125 11.2125 11.2343 11.2343 11.9945 11.9962 k = 0.5000 0.1844 0.3934 ( 2844 PWs) bands (ev): 5.2309 5.2309 5.2567 5.2567 5.9186 5.9186 5.9381 5.9381 6.1879 6.1879 6.1969 6.1969 6.3112 6.3112 6.3340 6.3340 6.7128 6.7128 6.7275 6.7275 6.8551 6.8551 6.8557 6.8557 7.8473 7.8473 7.8627 7.8627 10.2179 10.2179 10.2268 10.2268 11.2717 11.2717 11.2960 11.2960 11.9757 11.9758 k = 0.5000 0.1712 0.3934 ( 2842 PWs) bands (ev): 5.2126 5.2126 5.2370 5.2370 5.9203 5.9203 5.9428 5.9428 6.1823 6.1823 6.1881 6.1881 6.3127 6.3127 6.3228 6.3228 6.6911 6.6911 6.6974 6.6974 6.8565 6.8565 6.8584 6.8584 7.8495 7.8495 7.8637 7.8637 10.2181 10.2181 10.2273 10.2273 11.3300 11.3300 11.3568 11.3568 11.9577 11.9579 k = 0.5000 0.1580 0.3934 ( 2838 PWs) bands (ev): 5.1949 5.1949 5.2177 5.2177 5.9207 5.9207 5.9453 5.9453 6.1780 6.1780 6.1805 6.1805 6.3129 6.3129 6.3148 6.3148 6.6685 6.6685 6.6694 6.6694 6.8588 6.8588 6.8621 6.8621 7.8526 7.8526 7.8657 7.8657 10.2173 10.2173 10.2264 10.2264 11.3864 11.3864 11.4156 11.4156 11.9408 11.9408 k = 0.5000 0.1449 0.3934 ( 2836 PWs) bands (ev): 5.1781 5.1781 5.1993 5.1993 5.9197 5.9197 5.9455 5.9455 6.1740 6.1740 6.1749 6.1749 6.3045 6.3045 6.3176 6.3176 6.6411 6.6411 6.6484 6.6484 6.8618 6.8618 6.8660 6.8660 7.8563 7.8563 7.8682 7.8682 10.2156 10.2156 10.2245 10.2245 11.4401 11.4401 11.4714 11.4714 11.9249 11.9249 k = 0.5000 0.1317 0.3934 ( 2838 PWs) bands (ev): 5.1623 5.1623 5.1817 5.1817 5.9177 5.9177 5.9436 5.9436 6.1685 6.1685 6.1728 6.1728 6.2979 6.2979 6.3208 6.3208 6.6156 6.6156 6.6285 6.6285 6.8652 6.8652 6.8698 6.8698 7.8604 7.8604 7.8712 7.8712 10.2134 10.2134 10.2220 10.2220 11.4901 11.4901 11.5232 11.5232 11.9103 11.9104 k = 0.5000 0.1185 0.3934 ( 2840 PWs) bands (ev): 5.1477 5.1477 5.1652 5.1652 5.9147 5.9147 5.9400 5.9400 6.1638 6.1638 6.1711 6.1711 6.2934 6.2934 6.3245 6.3245 6.5922 6.5922 6.6098 6.6098 6.8687 6.8687 6.8734 6.8734 7.8647 7.8647 7.8744 7.8744 10.2110 10.2110 10.2191 10.2191 11.5357 11.5357 11.5700 11.5700 11.8968 11.8970 k = 0.5000 0.1054 0.3934 ( 2844 PWs) bands (ev): 5.1343 5.1343 5.1500 5.1500 5.9112 5.9112 5.9350 5.9350 6.1601 6.1601 6.1697 6.1697 6.2910 6.2910 6.3282 6.3282 6.5711 6.5711 6.5924 6.5924 6.8721 6.8721 6.8768 6.8768 7.8690 7.8690 7.8776 7.8776 10.2084 10.2084 10.2159 10.2159 11.5764 11.5764 11.6113 11.6113 11.8848 11.8848 k = 0.5000 0.0922 0.3934 ( 2846 PWs) bands (ev): 5.1223 5.1223 5.1361 5.1361 5.9074 5.9074 5.9292 5.9292 6.1571 6.1571 6.1681 6.1681 6.2910 6.2910 6.3319 6.3319 6.5523 6.5523 6.5763 6.5763 6.8754 6.8754 6.8798 6.8798 7.8733 7.8733 7.8808 7.8808 10.2059 10.2059 10.2128 10.2128 11.6120 11.6120 11.6464 11.6464 11.8743 11.8743 k = 0.5000 0.0790 0.3934 ( 2846 PWs) bands (ev): 5.1118 5.1118 5.1237 5.1237 5.9037 5.9037 5.9229 5.9229 6.1549 6.1549 6.1663 6.1663 6.2930 6.2930 6.3351 6.3351 6.5362 6.5362 6.5616 6.5616 6.8785 6.8785 6.8825 6.8825 7.8772 7.8772 7.8836 7.8836 10.2036 10.2036 10.2097 10.2097 11.6422 11.6422 11.6752 11.6752 11.8654 11.8654 k = 0.5000 0.0658 0.3934 ( 2844 PWs) bands (ev): 5.1029 5.1029 5.1129 5.1129 5.9002 5.9002 5.9166 5.9166 6.1534 6.1534 6.1643 6.1643 6.2968 6.2968 6.3376 6.3376 6.5229 6.5229 6.5481 6.5481 6.8813 6.8813 6.8847 6.8847 7.8808 7.8808 7.8862 7.8862 10.2017 10.2017 10.2068 10.2068 11.6674 11.6674 11.6978 11.6978 11.8584 11.8584 k = 0.5000 0.0527 0.3934 ( 2846 PWs) bands (ev): 5.0957 5.0957 5.1037 5.1037 5.8973 5.8973 5.9106 5.9106 6.1525 6.1525 6.1621 6.1621 6.3020 6.3020 6.3388 6.3388 6.5126 6.5126 6.5360 6.5360 6.8836 6.8836 6.8865 6.8865 7.8840 7.8840 7.8882 7.8882 10.2000 10.2000 10.2042 10.2042 11.6878 11.6878 11.7144 11.7144 11.8533 11.8533 k = 0.5000 0.0395 0.3934 ( 2848 PWs) bands (ev): 5.0903 5.0903 5.0963 5.0963 5.8952 5.8952 5.9053 5.9053 6.1522 6.1522 6.1598 6.1598 6.3082 6.3082 6.3384 6.3384 6.5056 6.5056 6.5253 6.5253 6.8856 6.8856 6.8878 6.8878 7.8866 7.8866 7.8898 7.8898 10.1988 10.1988 10.2020 10.2020 11.7040 11.7040 11.7254 11.7254 11.8503 11.8503 k = 0.5000 0.0263 0.3934 ( 2846 PWs) bands (ev): 5.0867 5.0867 5.0907 5.0907 5.8940 5.8940 5.9008 5.9008 6.1524 6.1524 6.1577 6.1577 6.3149 6.3149 6.3364 6.3364 6.5019 6.5019 6.5163 6.5163 6.8872 6.8872 6.8886 6.8886 7.8887 7.8887 7.8908 7.8908 10.1981 10.1981 10.2002 10.2002 11.7163 11.7163 11.7314 11.7314 11.8491 11.8491 k = 0.5000 0.0132 0.3934 ( 2846 PWs) bands (ev): 5.0849 5.0849 5.0869 5.0869 5.8940 5.8940 5.8974 5.8974 6.1531 6.1531 6.1559 6.1559 6.3215 6.3215 6.3327 6.3327 6.5015 6.5015 6.5090 6.5090 6.8883 6.8883 6.8890 6.8890 7.8902 7.8902 7.8912 7.8912 10.1979 10.1979 10.1990 10.1990 11.7252 11.7252 11.7330 11.7330 11.8495 11.8495 k = 0.5000-0.0000 0.3934 ( 2844 PWs) bands (ev): 5.0849 5.0849 5.0849 5.0849 5.8951 5.8951 5.8951 5.8951 6.1543 6.1543 6.1543 6.1543 6.3276 6.3276 6.3276 6.3276 6.5040 6.5040 6.5040 6.5040 6.8889 6.8889 6.8889 6.8889 7.8910 7.8910 7.8910 7.8910 10.1982 10.1982 10.1982 10.1982 11.7308 11.7308 11.7308 11.7308 11.8512 11.8512 k = 0.5000-0.0000 0.3934 ( 2844 PWs) bands (ev): 5.0849 5.0849 5.0849 5.0849 5.8951 5.8951 5.8951 5.8951 6.1543 6.1543 6.1543 6.1543 6.3276 6.3276 6.3276 6.3276 6.5040 6.5040 6.5040 6.5040 6.8889 6.8889 6.8889 6.8889 7.8910 7.8910 7.8910 7.8910 10.1982 10.1982 10.1982 10.1982 11.7308 11.7308 11.7308 11.7308 11.8512 11.8512 k = 0.5000-0.0000 0.3803 ( 2848 PWs) bands (ev): 5.0835 5.0835 5.0836 5.0836 5.8926 5.8926 5.8933 5.8933 6.1536 6.1536 6.1543 6.1543 6.3259 6.3259 6.3293 6.3293 6.5062 6.5062 6.5075 6.5075 6.8887 6.8887 6.8892 6.8892 7.8936 7.8936 7.8936 7.8936 10.1970 10.1970 10.1973 10.1973 11.7302 11.7302 11.7307 11.7307 11.8493 11.8495 k = 0.5000-0.0000 0.3672 ( 2850 PWs) bands (ev): 5.0794 5.0794 5.0795 5.0795 5.8860 5.8860 5.8873 5.8873 6.1523 6.1523 6.1536 6.1536 6.3246 6.3246 6.3308 6.3308 6.5141 6.5141 6.5164 6.5164 6.8886 6.8886 6.8897 6.8897 7.9012 7.9012 7.9012 7.9012 10.1938 10.1938 10.1945 10.1945 11.7286 11.7286 11.7296 11.7296 11.8439 11.8448 k = 0.5000-0.0000 0.3541 ( 2852 PWs) bands (ev): 5.0725 5.0725 5.0726 5.0726 5.8758 5.8758 5.8775 5.8775 6.1506 6.1506 6.1524 6.1524 6.3237 6.3237 6.3321 6.3321 6.5270 6.5270 6.5297 6.5297 6.8886 6.8886 6.8904 6.8904 7.9138 7.9138 7.9139 7.9139 10.1887 10.1887 10.1897 10.1897 11.7252 11.7252 11.7267 11.7267 11.8363 11.8372 k = 0.5000-0.0000 0.3410 ( 2842 PWs) bands (ev): 5.0630 5.0630 5.0632 5.0632 5.8624 5.8624 5.8645 5.8645 6.1490 6.1490 6.1512 6.1512 6.3235 6.3235 6.3335 6.3335 6.5439 6.5439 6.5466 6.5466 6.8888 6.8888 6.8912 6.8912 7.9314 7.9314 7.9315 7.9315 10.1817 10.1817 10.1829 10.1829 11.7187 11.7187 11.7206 11.7206 11.8280 11.8280 k = 0.5000-0.0000 0.3279 ( 2842 PWs) bands (ev): 5.0510 5.0510 5.0512 5.0512 5.8465 5.8465 5.8490 5.8490 6.1475 6.1475 6.1500 6.1500 6.3239 6.3239 6.3349 6.3349 6.5638 6.5638 6.5661 6.5661 6.8891 6.8891 6.8922 6.8922 7.9537 7.9537 7.9539 7.9539 10.1728 10.1728 10.1743 10.1743 11.7075 11.7075 11.7097 11.7097 11.8216 11.8217 k = 0.5000-0.0000 0.3148 ( 2842 PWs) bands (ev): 5.0367 5.0367 5.0369 5.0369 5.8289 5.8289 5.8315 5.8315 6.1463 6.1463 6.1490 6.1490 6.3249 6.3249 6.3364 6.3364 6.5856 6.5856 6.5871 6.5871 6.8896 6.8896 6.8933 6.8933 7.9807 7.9807 7.9808 7.9808 10.1622 10.1622 10.1639 10.1639 11.6907 11.6907 11.6928 11.6928 11.8191 11.8206 k = 0.5000-0.0000 0.3016 ( 2834 PWs) bands (ev): 5.0202 5.0202 5.0203 5.0203 5.8102 5.8102 5.8130 5.8130 6.1455 6.1455 6.1484 6.1484 6.3265 6.3265 6.3383 6.3383 6.6084 6.6084 6.6090 6.6090 6.8901 6.8901 6.8946 6.8946 8.0120 8.0120 8.0122 8.0122 10.1499 10.1499 10.1518 10.1518 11.6685 11.6685 11.6704 11.6704 11.8190 11.8205 k = 0.5000-0.0000 0.2885 ( 2836 PWs) bands (ev): 5.0017 5.0017 5.0018 5.0018 5.7910 5.7910 5.7938 5.7938 6.1450 6.1450 6.1481 6.1481 6.3286 6.3286 6.3403 6.3403 6.6311 6.6311 6.6317 6.6317 6.8908 6.8908 6.8961 6.8961 8.0474 8.0474 8.0475 8.0475 10.1360 10.1360 10.1381 10.1381 11.6418 11.6418 11.6434 11.6434 11.8216 11.8225 k = 0.5000-0.0000 0.2754 ( 2836 PWs) bands (ev): 4.9814 4.9814 4.9816 4.9816 5.7717 5.7717 5.7745 5.7745 6.1450 6.1450 6.1482 6.1482 6.3310 6.3310 6.3426 6.3426 6.6530 6.6530 6.6549 6.6549 6.8915 6.8915 6.8978 6.8978 8.0866 8.0866 8.0867 8.0867 10.1207 10.1207 10.1229 10.1229 11.6119 11.6119 11.6132 11.6132 11.8257 11.8272 k = 0.5000-0.0000 0.2623 ( 2838 PWs) bands (ev): 4.9598 4.9598 4.9599 4.9599 5.7527 5.7527 5.7555 5.7555 6.1452 6.1452 6.1486 6.1486 6.3337 6.3337 6.3452 6.3452 6.6743 6.6743 6.6775 6.6775 6.8925 6.8925 6.8997 6.8997 8.1292 8.1292 8.1293 8.1293 10.1040 10.1040 10.1063 10.1063 11.5797 11.5797 11.5809 11.5809 11.8311 11.8319 k = 0.5000-0.0000 0.2492 ( 2840 PWs) bands (ev): 4.9370 4.9370 4.9371 4.9371 5.7343 5.7343 5.7370 5.7370 6.1458 6.1458 6.1493 6.1493 6.3367 6.3367 6.3479 6.3479 6.6946 6.6946 6.6993 6.6993 6.8935 6.8935 6.9018 6.9018 8.1748 8.1748 8.1749 8.1749 10.0861 10.0861 10.0884 10.0884 11.5461 11.5461 11.5471 11.5471 11.8374 11.8375 k = 0.5000-0.0000 0.2361 ( 2838 PWs) bands (ev): 4.9133 4.9133 4.9134 4.9134 5.7166 5.7166 5.7193 5.7193 6.1466 6.1466 6.1502 6.1502 6.3400 6.3400 6.3509 6.3509 6.7139 6.7139 6.7201 6.7201 6.8947 6.8947 6.9042 6.9042 8.2231 8.2231 8.2231 8.2231 10.0670 10.0670 10.0694 10.0694 11.5117 11.5117 11.5126 11.5126 11.8429 11.8437 k = 0.5000-0.0000 0.2230 ( 2836 PWs) bands (ev): 4.8891 4.8891 4.8892 4.8892 5.6999 5.6999 5.7024 5.7024 6.1476 6.1476 6.1513 6.1513 6.3434 6.3434 6.3539 6.3539 6.7319 6.7319 6.7396 6.7396 6.8962 6.8962 6.9068 6.9068 8.2735 8.2735 8.2736 8.2736 10.0470 10.0470 10.0493 10.0493 11.4771 11.4771 11.4779 11.4779 11.8487 11.8491 k = 0.5000-0.0000 0.2098 ( 2830 PWs) bands (ev): 4.8647 4.8647 4.8648 4.8648 5.6841 5.6841 5.6866 5.6866 6.1489 6.1489 6.1525 6.1525 6.3470 6.3470 6.3571 6.3571 6.7486 6.7486 6.7579 6.7579 6.8978 6.8978 6.9096 6.9096 8.3256 8.3256 8.3258 8.3258 10.0260 10.0260 10.0282 10.0282 11.4426 11.4426 11.4435 11.4435 11.8534 11.8539 k = 0.5000-0.0000 0.1967 ( 2830 PWs) bands (ev): 4.8403 4.8403 4.8404 4.8404 5.6693 5.6693 5.6716 5.6716 6.1502 6.1502 6.1539 6.1539 6.3507 6.3507 6.3604 6.3604 6.7639 6.7639 6.7747 6.7747 6.8997 6.8997 6.9127 6.9127 8.3790 8.3790 8.3793 8.3793 10.0042 10.0042 10.0063 10.0063 11.4087 11.4087 11.4095 11.4096 11.8579 11.8581 k = 0.5000-0.0000 0.1836 ( 2830 PWs) bands (ev): 4.8163 4.8163 4.8163 4.8163 5.6555 5.6555 5.6577 5.6577 6.1517 6.1517 6.1553 6.1553 6.3544 6.3544 6.3636 6.3636 6.7777 6.7777 6.7900 6.7900 6.9018 6.9018 6.9159 6.9159 8.4333 8.4333 8.4336 8.4336 9.9817 9.9817 9.9837 9.9837 11.3757 11.3757 11.3765 11.3765 11.8613 11.8617 k = 0.5000-0.0000 0.1705 ( 2834 PWs) bands (ev): 4.7928 4.7928 4.7928 4.7928 5.6427 5.6427 5.6448 5.6448 6.1531 6.1531 6.1567 6.1567 6.3581 6.3581 6.3668 6.3668 6.7902 6.7902 6.8038 6.8038 6.9043 6.9043 6.9194 6.9194 8.4879 8.4879 8.4882 8.4882 9.9586 9.9586 9.9605 9.9605 11.3438 11.3438 11.3447 11.3447 11.8639 11.8643 k = 0.5000-0.0000 0.1574 ( 2832 PWs) bands (ev): 4.7702 4.7702 4.7702 4.7702 5.6309 5.6309 5.6329 5.6329 6.1547 6.1547 6.1581 6.1581 6.3618 6.3618 6.3699 6.3699 6.8013 6.8013 6.8159 6.8159 6.9073 6.9073 6.9230 6.9230 8.5423 8.5423 8.5427 8.5427 9.9351 9.9351 9.9368 9.9368 11.3133 11.3133 11.3142 11.3142 11.8658 11.8661 k = 0.5000-0.0000 0.1443 ( 2828 PWs) bands (ev): 4.7486 4.7486 4.7487 4.7487 5.6202 5.6202 5.6221 5.6221 6.1563 6.1563 6.1595 6.1595 6.3654 6.3654 6.3730 6.3730 6.8112 6.8112 6.8263 6.8263 6.9106 6.9106 6.9268 6.9268 8.5961 8.5961 8.5966 8.5966 9.9113 9.9113 9.9127 9.9127 11.2845 11.2845 11.2854 11.2854 11.8668 11.8671 k = 0.5000-0.0000 0.1311 ( 2830 PWs) bands (ev): 4.7283 4.7283 4.7284 4.7284 5.6105 5.6105 5.6122 5.6122 6.1578 6.1578 6.1609 6.1609 6.3689 6.3689 6.3759 6.3759 6.8198 6.8198 6.8351 6.8351 6.9144 6.9144 6.9305 6.9305 8.6488 8.6488 8.6493 8.6493 9.8873 9.8873 9.8886 9.8886 11.2574 11.2574 11.2584 11.2584 11.8671 11.8674 k = 0.5000-0.0000 0.1180 ( 2830 PWs) bands (ev): 4.7095 4.7095 4.7095 4.7095 5.6017 5.6017 5.6032 5.6032 6.1593 6.1593 6.1622 6.1622 6.3722 6.3722 6.3785 6.3785 6.8273 6.8273 6.8422 6.8422 6.9186 6.9186 6.9342 6.9342 8.6998 8.6998 8.7004 8.7004 9.8635 9.8635 9.8644 9.8644 11.2324 11.2324 11.2334 11.2334 11.8668 11.8670 k = 0.5000-0.0000 0.1049 ( 2826 PWs) bands (ev): 4.6922 4.6922 4.6922 4.6922 5.5939 5.5939 5.5953 5.5953 6.1607 6.1607 6.1633 6.1633 6.3754 6.3754 6.3810 6.3810 6.8338 6.8338 6.8480 6.8480 6.9231 6.9231 6.9377 6.9377 8.7485 8.7485 8.7491 8.7491 9.8399 9.8399 9.8407 9.8407 11.2096 11.2096 11.2105 11.2105 11.8660 11.8662 k = 0.5000-0.0000 0.0918 ( 2824 PWs) bands (ev): 4.6766 4.6766 4.6767 4.6767 5.5870 5.5870 5.5883 5.5883 6.1620 6.1620 6.1644 6.1644 6.3783 6.3783 6.3833 6.3833 6.8394 6.8394 6.8524 6.8524 6.9277 6.9277 6.9410 6.9410 8.7944 8.7944 8.7950 8.7950 9.8171 9.8171 9.8177 9.8177 11.1891 11.1891 11.1900 11.1900 11.8649 11.8650 k = 0.5000-0.0000 0.0787 ( 2826 PWs) bands (ev): 4.6629 4.6629 4.6630 4.6630 5.5812 5.5812 5.5822 5.5822 6.1633 6.1633 6.1653 6.1653 6.3808 6.3808 6.3852 6.3852 6.8441 6.8441 6.8556 6.8556 6.9321 6.9321 6.9439 6.9439 8.8367 8.8367 8.8373 8.8373 9.7953 9.7953 9.7957 9.7957 11.1710 11.1710 11.1719 11.1719 11.8635 11.8636 k = 0.5000-0.0000 0.0656 ( 2824 PWs) bands (ev): 4.6512 4.6512 4.6512 4.6512 5.5762 5.5762 5.5771 5.5771 6.1643 6.1643 6.1661 6.1661 6.3832 6.3832 6.3868 6.3868 6.8482 6.8482 6.8580 6.8580 6.9363 6.9363 6.9463 6.9463 8.8747 8.8747 8.8753 8.8753 9.7752 9.7752 9.7754 9.7754 11.1556 11.1556 11.1563 11.1563 11.8620 11.8622 k = 0.5000-0.0000 0.0525 ( 2816 PWs) bands (ev): 4.6415 4.6415 4.6415 4.6415 5.5722 5.5722 5.5729 5.5729 6.1653 6.1653 6.1667 6.1667 6.3852 6.3852 6.3881 6.3881 6.8516 6.8516 6.8596 6.8596 6.9402 6.9402 6.9483 6.9483 8.9076 8.9076 8.9081 8.9081 9.7572 9.7572 9.7574 9.7574 11.1428 11.1428 11.1434 11.1434 11.8606 11.8607 k = 0.5000-0.0000 0.0393 ( 2824 PWs) bands (ev): 4.6338 4.6338 4.6338 4.6338 5.5690 5.5690 5.5696 5.5696 6.1661 6.1661 6.1672 6.1672 6.3868 6.3868 6.3890 6.3890 6.8543 6.8543 6.8604 6.8604 6.9435 6.9435 6.9496 6.9496 8.9344 8.9344 8.9349 8.9349 9.7422 9.7422 9.7422 9.7422 11.1328 11.1328 11.1333 11.1333 11.8594 11.8595 k = 0.5000-0.0000 0.0262 ( 2822 PWs) bands (ev): 4.6283 4.6283 4.6283 4.6283 5.5668 5.5668 5.5672 5.5672 6.1667 6.1667 6.1675 6.1675 6.3881 6.3881 6.3896 6.3896 6.8566 6.8566 6.8607 6.8607 6.9462 6.9462 6.9503 6.9503 8.9544 8.9544 8.9547 8.9547 9.7308 9.7308 9.7308 9.7308 11.1256 11.1256 11.1260 11.1260 11.8585 11.8586 k = 0.5000-0.0000 0.0131 ( 2826 PWs) bands (ev): 4.6250 4.6250 4.6250 4.6250 5.5655 5.5655 5.5657 5.5657 6.1672 6.1672 6.1675 6.1675 6.3890 6.3890 6.3898 6.3898 6.8583 6.8583 6.8604 6.8604 6.9482 6.9482 6.9503 6.9503 8.9668 8.9668 8.9670 8.9670 9.7236 9.7236 9.7236 9.7236 11.1213 11.1213 11.1215 11.1215 11.8580 11.8580 k = 0.5000-0.0000-0.0000 ( 2822 PWs) bands (ev): 4.6239 4.6239 4.6239 4.6239 5.5652 5.5652 5.5652 5.5652 6.1674 6.1674 6.1674 6.1674 6.3896 6.3896 6.3896 6.3896 6.8596 6.8596 6.8596 6.8596 6.9496 6.9496 6.9496 6.9496 8.9711 8.9711 8.9711 8.9711 9.7211 9.7211 9.7211 9.7211 11.1200 11.1200 11.1200 11.1200 11.8578 11.8578 k = 0.0000 0.0000 0.3934 ( 2832 PWs) bands (ev): 3.4372 3.4372 4.6292 4.6292 5.5441 5.5441 5.7543 5.7543 5.9441 5.9441 6.1422 6.1422 6.3520 6.3520 6.5461 6.5461 6.7075 6.7075 6.7708 6.7708 6.8886 6.8886 6.8892 6.8892 8.5097 8.5097 9.1671 9.1671 9.6842 9.6842 10.3747 10.3747 10.4386 10.4386 11.8036 11.8036 11.9883 11.9884 k = 0.0132-0.0000 0.3934 ( 2832 PWs) bands (ev): 3.4387 3.4387 4.6307 4.6307 5.5447 5.5447 5.7548 5.7548 5.9446 5.9446 6.1426 6.1426 6.3516 6.3516 6.5452 6.5452 6.7076 6.7076 6.7702 6.7702 6.8819 6.8819 6.8959 6.8959 8.5099 8.5099 9.1678 9.1678 9.6736 9.6736 10.3771 10.3771 10.4445 10.4445 11.8052 11.8052 11.9889 11.9889 k = 0.0263-0.0000 0.3934 ( 2830 PWs) bands (ev): 3.4430 3.4430 4.6351 4.6351 5.5467 5.5467 5.7563 5.7563 5.9462 5.9462 6.1436 6.1436 6.3504 6.3504 6.5424 6.5424 6.7078 6.7078 6.7683 6.7683 6.8754 6.8754 6.9023 6.9023 8.5105 8.5105 9.1698 9.1698 9.6432 9.6432 10.3838 10.3838 10.4615 10.4615 11.8101 11.8101 11.9905 11.9905 k = 0.0395-0.0000 0.3934 ( 2832 PWs) bands (ev): 3.4502 3.4502 4.6424 4.6424 5.5499 5.5499 5.7588 5.7588 5.9488 5.9488 6.1452 6.1452 6.3484 6.3484 6.5379 6.5379 6.7078 6.7078 6.7650 6.7650 6.8700 6.8700 6.9080 6.9080 8.5113 8.5113 9.1732 9.1732 9.5959 9.5959 10.3940 10.3940 10.4872 10.4872 11.8182 11.8182 11.9933 11.9933 k = 0.0526-0.0000 0.3934 ( 2828 PWs) bands (ev): 3.4602 3.4602 4.6525 4.6525 5.5545 5.5545 5.7623 5.7623 5.9525 5.9525 6.1474 6.1474 6.3457 6.3457 6.5319 6.5319 6.7073 6.7073 6.7598 6.7598 6.8665 6.8665 6.9129 6.9129 8.5124 8.5124 9.1782 9.1782 9.5355 9.5355 10.4074 10.4074 10.5184 10.5184 11.8293 11.8293 11.9972 11.9972 k = 0.0658-0.0000 0.3934 ( 2822 PWs) bands (ev): 3.4731 3.4731 4.6654 4.6654 5.5603 5.5603 5.7667 5.7667 5.9574 5.9574 6.1502 6.1502 6.3424 6.3424 6.5247 6.5247 6.7059 6.7059 6.7526 6.7526 6.8651 6.8651 6.9167 6.9167 8.5135 8.5135 9.1848 9.1848 9.4652 9.4652 10.4238 10.4238 10.5519 10.5519 11.8433 11.8433 12.0023 12.0023 k = 0.0789-0.0000 0.3934 ( 2822 PWs) bands (ev): 3.4888 3.4888 4.6811 4.6811 5.5674 5.5674 5.7721 5.7721 5.9632 5.9632 6.1536 6.1536 6.3384 6.3384 6.5165 6.5165 6.7029 6.7029 6.7440 6.7440 6.8660 6.8660 6.9194 6.9194 8.5145 8.5145 9.1931 9.1931 9.3876 9.3876 10.4432 10.4432 10.5854 10.5854 11.8599 11.8599 12.0085 12.0085 k = 0.0921-0.0000 0.3934 ( 2828 PWs) bands (ev): 3.5072 3.5072 4.6994 4.6994 5.5757 5.5757 5.7785 5.7785 5.9701 5.9701 6.1573 6.1573 6.3338 6.3338 6.5075 6.5075 6.6972 6.6972 6.7352 6.7352 6.8687 6.8687 6.9210 6.9210 8.5152 8.5152 9.2032 9.2032 9.3046 9.3046 10.4656 10.4656 10.6171 10.6171 11.8788 11.8788 12.0160 12.0160 k = 0.1053-0.0000 0.3934 ( 2824 PWs) bands (ev): 3.5285 3.5285 4.7203 4.7203 5.5851 5.5851 5.7858 5.7858 5.9781 5.9781 6.1615 6.1615 6.3288 6.3288 6.4979 6.4979 6.6877 6.6877 6.7277 6.7277 6.8730 6.8730 6.9218 6.9218 8.5155 8.5155 9.2091 9.2091 9.2240 9.2240 10.4909 10.4909 10.6458 10.6458 11.8997 11.8997 12.0248 12.0248 k = 0.1184-0.0000 0.3934 ( 2824 PWs) bands (ev): 3.5525 3.5525 4.7435 4.7435 5.5957 5.5957 5.7940 5.7940 5.9870 5.9870 6.1659 6.1659 6.3236 6.3236 6.4878 6.4878 6.6744 6.6744 6.7220 6.7220 6.8779 6.8779 6.9220 6.9220 8.5152 8.5152 9.1263 9.1263 9.2314 9.2314 10.5188 10.5188 10.6708 10.6708 11.9221 11.9221 12.0347 12.0347 k = 0.1316-0.0000 0.3934 ( 2822 PWs) bands (ev): 3.5792 3.5792 4.7690 4.7690 5.6074 5.6074 5.8030 5.8030 5.9970 5.9970 6.1705 6.1705 6.3182 6.3182 6.4772 6.4772 6.6579 6.6579 6.7176 6.7176 6.8825 6.8825 6.9221 6.9221 8.5141 8.5141 9.0346 9.0346 9.2481 9.2481 10.5494 10.5494 10.6917 10.6917 11.9455 11.9455 12.0458 12.0458 k = 0.1447-0.0000 0.3934 ( 2820 PWs) bands (ev): 3.6086 3.6086 4.7966 4.7966 5.6202 5.6202 5.8128 5.8128 6.0081 6.0081 6.1751 6.1751 6.3128 6.3128 6.4664 6.4664 6.6394 6.6394 6.7139 6.7139 6.8859 6.8859 6.9229 6.9229 8.5122 8.5122 8.9415 8.9415 9.2672 9.2672 10.5824 10.5824 10.7084 10.7084 11.9695 11.9695 12.0579 12.0579 k = 0.1579-0.0000 0.3934 ( 2822 PWs) bands (ev): 3.6406 3.6406 4.8261 4.8261 5.6339 5.6339 5.8233 5.8233 6.0201 6.0201 6.1795 6.1795 6.3076 6.3076 6.4554 6.4554 6.6194 6.6194 6.7105 6.7105 6.8867 6.8867 6.9254 6.9254 8.5092 8.5092 8.8477 8.8477 9.2887 9.2887 10.6177 10.6177 10.7207 10.7207 11.9935 11.9935 12.0710 12.0710 k = 0.1711-0.0000 0.3934 ( 2816 PWs) bands (ev): 3.6751 3.6751 4.8573 4.8573 5.6486 5.6486 5.8344 5.8344 6.0331 6.0331 6.1836 6.1836 6.3028 6.3028 6.4442 6.4442 6.5985 6.5985 6.7075 6.7075 6.8847 6.8847 6.9298 6.9298 8.5051 8.5051 8.7540 8.7540 9.3124 9.3124 10.6551 10.6551 10.7290 10.7290 12.0171 12.0171 12.0848 12.0848 k = 0.1842-0.0000 0.3934 ( 2824 PWs) bands (ev): 3.7122 3.7122 4.8901 4.8901 5.6641 5.6641 5.8458 5.8458 6.0469 6.0469 6.1869 6.1869 6.2985 6.2985 6.4330 6.4330 6.5768 6.5768 6.7046 6.7046 6.8801 6.8801 6.9356 6.9356 8.4997 8.4997 8.6610 8.6610 9.3383 9.3383 10.6945 10.6945 10.7333 10.7333 12.0395 12.0395 12.0991 12.0991 k = 0.1974-0.0000 0.3934 ( 2824 PWs) bands (ev): 3.7517 3.7517 4.9240 4.9240 5.6804 5.6804 5.8574 5.8574 6.0618 6.0618 6.1895 6.1895 6.2951 6.2951 6.4218 6.4218 6.5547 6.5547 6.7019 6.7019 6.8738 6.8738 6.9420 6.9420 8.4921 8.4921 8.5700 8.5700 9.3661 9.3661 10.7318 10.7318 10.7377 10.7377 12.0597 12.0597 12.1126 12.1126 k = 0.2105-0.0000 0.3934 ( 2828 PWs) bands (ev): 3.7936 3.7936 4.9590 4.9590 5.6976 5.6976 5.8688 5.8688 6.0774 6.0774 6.1912 6.1912 6.2927 6.2927 6.4108 6.4108 6.5324 6.5324 6.6995 6.6995 6.8661 6.8661 6.9486 6.9486 8.4658 8.4658 8.4979 8.4979 9.3958 9.3958 10.7304 10.7304 10.7791 10.7791 12.0764 12.0764 12.1184 12.1184 k = 0.2237-0.0000 0.3934 ( 2830 PWs) bands (ev): 3.8378 3.8378 4.9946 4.9946 5.7154 5.7154 5.8798 5.8798 6.0937 6.0937 6.1920 6.1920 6.2911 6.2911 6.4000 6.4000 6.5100 6.5100 6.6974 6.6974 6.8574 6.8574 6.9550 6.9550 8.3843 8.3843 8.4816 8.4816 9.4272 9.4272 10.7243 10.7243 10.8236 10.8236 12.0863 12.0863 12.1052 12.1052 k = 0.2368-0.0000 0.3934 ( 2832 PWs) bands (ev): 3.8843 3.8843 5.0307 5.0307 5.7339 5.7339 5.8899 5.8899 6.1103 6.1103 6.1923 6.1923 6.2902 6.2902 6.3897 6.3897 6.4880 6.4880 6.6958 6.6958 6.8479 6.8479 6.9609 6.9609 8.2986 8.2986 8.4709 8.4709 9.4601 9.4601 10.7151 10.7151 10.8695 10.8695 12.0703 12.0703 12.1037 12.1038 k = 0.2500-0.0000 0.3934 ( 2834 PWs) bands (ev): 3.9329 3.9329 5.0669 5.0669 5.7530 5.7530 5.8986 5.8986 6.1267 6.1267 6.1928 6.1928 6.2897 6.2897 6.3800 6.3800 6.4666 6.4666 6.6945 6.6945 6.8379 6.8379 6.9663 6.9663 8.2152 8.2152 8.4594 8.4594 9.4942 9.4942 10.7032 10.7032 10.9167 10.9167 12.0425 12.0425 12.1085 12.1085 k = 0.2632-0.0000 0.3934 ( 2830 PWs) bands (ev): 3.9836 3.9836 5.1030 5.1030 5.7726 5.7726 5.9053 5.9053 6.1415 6.1415 6.1950 6.1950 6.2889 6.2889 6.3711 6.3711 6.4463 6.4463 6.6937 6.6937 6.8276 6.8276 6.9709 6.9709 8.1352 8.1352 8.4467 8.4467 9.5295 9.5295 10.6889 10.6889 10.9649 10.9649 12.0142 12.0142 12.1107 12.1107 k = 0.2763-0.0000 0.3934 ( 2834 PWs) bands (ev): 4.0363 4.0363 5.1384 5.1384 5.7927 5.7927 5.9094 5.9094 6.1525 6.1525 6.2011 6.2011 6.2872 6.2872 6.3634 6.3634 6.4277 6.4277 6.6932 6.6932 6.8172 6.8172 6.9747 6.9747 8.0592 8.0592 8.4326 8.4326 9.5657 9.5657 10.6723 10.6723 11.0141 11.0141 11.9866 11.9866 12.1097 12.1097 k = 0.2895-0.0000 0.3934 ( 2832 PWs) bands (ev): 4.0908 4.0908 5.1730 5.1730 5.8132 5.8132 5.9104 5.9104 6.1582 6.1582 6.2123 6.2123 6.2839 6.2839 6.3572 6.3572 6.4113 6.4113 6.6929 6.6929 6.8070 6.8070 6.9776 6.9776 7.9882 7.9882 8.4169 8.4169 9.6027 9.6027 10.6538 10.6538 11.0638 11.0638 11.9601 11.9601 12.1055 12.1055 k = 0.3026-0.0000 0.3934 ( 2832 PWs) bands (ev): 4.1472 4.1472 5.2062 5.2062 5.8341 5.8341 5.9080 5.9080 6.1598 6.1598 6.2270 6.2270 6.2787 6.2787 6.3527 6.3527 6.3979 6.3979 6.6924 6.6924 6.7976 6.7976 6.9795 6.9795 7.9226 7.9226 8.3994 8.3994 9.6402 9.6402 10.6334 10.6334 11.1141 11.1141 11.9351 11.9351 12.0983 12.0983 k = 0.3158-0.0000 0.3934 ( 2832 PWs) bands (ev): 4.2051 4.2051 5.2376 5.2376 5.8553 5.8553 5.9020 5.9020 6.1584 6.1584 6.2420 6.2420 6.2723 6.2723 6.3500 6.3500 6.3879 6.3879 6.6911 6.6911 6.7896 6.7896 6.9805 6.9805 7.8635 7.8635 8.3801 8.3801 9.6782 9.6782 10.6115 10.6115 11.1645 11.1645 11.9117 11.9117 12.0883 12.0883 k = 0.3289-0.0000 0.3934 ( 2832 PWs) bands (ev): 4.2646 4.2646 5.2667 5.2667 5.8766 5.8766 5.8928 5.8928 6.1545 6.1545 6.2520 6.2520 6.2694 6.2694 6.3491 6.3491 6.3814 6.3814 6.6883 6.6883 6.7837 6.7837 6.9804 6.9804 7.8116 7.8116 8.3587 8.3587 9.7165 9.7165 10.5880 10.5880 11.2149 11.2149 11.8901 11.8901 12.0755 12.0755 k = 0.3421-0.0000 0.3934 ( 2838 PWs) bands (ev): 4.3255 4.3255 5.2929 5.2929 5.8805 5.8805 5.8985 5.8985 6.1474 6.1474 6.2493 6.2493 6.2778 6.2778 6.3500 6.3500 6.3780 6.3780 6.6831 6.6831 6.7807 6.7807 6.9792 6.9792 7.7677 7.7677 8.3352 8.3352 9.7549 9.7549 10.5633 10.5633 11.2649 11.2649 11.8703 11.8703 12.0602 12.0602 k = 0.3553-0.0000 0.3934 ( 2834 PWs) bands (ev): 4.3876 4.3876 5.3153 5.3153 5.8667 5.8667 5.9202 5.9202 6.1365 6.1365 6.2432 6.2432 6.2884 6.2884 6.3526 6.3526 6.3771 6.3771 6.6754 6.6754 6.7810 6.7810 6.9769 6.9769 7.7325 7.7325 8.3094 8.3094 9.7934 9.7934 10.5374 10.5374 11.3142 11.3142 11.8526 11.8526 12.0427 12.0427 k = 0.3684-0.0000 0.3934 ( 2832 PWs) bands (ev): 4.4508 4.4508 5.3329 5.3329 5.8521 5.8521 5.9421 5.9421 6.1220 6.1220 6.2380 6.2380 6.2969 6.2969 6.3570 6.3570 6.3779 6.3779 6.6651 6.6651 6.7844 6.7844 6.9735 6.9735 7.7065 7.7065 8.2813 8.2813 9.8318 9.8318 10.5104 10.5104 11.3625 11.3625 11.8369 11.8369 12.0230 12.0230 k = 0.3816-0.0000 0.3934 ( 2836 PWs) bands (ev): 4.5148 4.5148 5.3445 5.3445 5.8383 5.8383 5.9638 5.9638 6.1044 6.1044 6.2336 6.2336 6.3030 6.3030 6.3621 6.3621 6.3805 6.3805 6.6527 6.6527 6.7903 6.7903 6.9690 6.9690 7.6901 7.6901 8.2507 8.2507 9.8701 9.8701 10.4824 10.4824 11.4094 11.4094 11.8234 11.8234 12.0012 12.0013 k = 0.3947-0.0000 0.3934 ( 2834 PWs) bands (ev): 4.5795 4.5795 5.3487 5.3487 5.8269 5.8269 5.9851 5.9851 6.0850 6.0850 6.2296 6.2296 6.3070 6.3070 6.3656 6.3656 6.3861 6.3861 6.6386 6.6386 6.7982 6.7982 6.9635 6.9635 7.6833 7.6833 8.2177 8.2177 9.9081 9.9081 10.4536 10.4536 11.4546 11.4546 11.8121 11.8121 11.9777 11.9777 k = 0.4079-0.0000 0.3934 ( 2836 PWs) bands (ev): 4.6446 4.6446 5.3444 5.3444 5.8193 5.8193 6.0049 6.0049 6.0653 6.0653 6.2254 6.2254 6.3096 6.3096 6.3657 6.3657 6.3956 6.3956 6.6234 6.6234 6.8076 6.8076 6.9570 6.9570 7.6859 7.6859 8.1824 8.1824 9.9458 9.9458 10.4240 10.4240 11.4978 11.4978 11.8029 11.8029 11.9525 11.9525 k = 0.4211-0.0000 0.3934 ( 2834 PWs) bands (ev): 4.7099 4.7099 5.3308 5.3308 5.8168 5.8168 6.0170 6.0170 6.0522 6.0522 6.2203 6.2203 6.3115 6.3115 6.3629 6.3629 6.4079 6.4079 6.6074 6.6074 6.8181 6.8181 6.9495 6.9495 7.6972 7.6972 8.1448 8.1448 9.9832 9.9832 10.3936 10.3936 11.5387 11.5387 11.7957 11.7957 11.9265 11.9265 k = 0.4342-0.0000 0.3934 ( 2838 PWs) bands (ev): 4.7750 4.7750 5.3078 5.3078 5.8197 5.8197 6.0066 6.0066 6.0607 6.0607 6.2139 6.2139 6.3130 6.3130 6.3581 6.3581 6.4219 6.4219 6.5907 6.5907 6.8292 6.8292 6.9411 6.9411 7.7163 7.7163 8.1052 8.1052 10.0202 10.0202 10.3626 10.3626 11.5771 11.5771 11.7902 11.7902 11.9011 11.9011 k = 0.4474-0.0000 0.3934 ( 2844 PWs) bands (ev): 4.8397 4.8397 5.2760 5.2760 5.8277 5.8277 5.9856 5.9856 6.0790 6.0790 6.2059 6.2059 6.3147 6.3147 6.3521 6.3521 6.4371 6.4371 6.5736 6.5736 6.8409 6.8409 6.9319 6.9319 7.7422 7.7422 8.0639 8.0639 10.0568 10.0568 10.3309 10.3309 11.6130 11.6130 11.7854 11.7854 11.8779 11.8779 k = 0.4605-0.0000 0.3934 ( 2844 PWs) bands (ev): 4.9035 4.9035 5.2366 5.2366 5.8401 5.8401 5.9627 5.9627 6.0988 6.0988 6.1960 6.1960 6.3168 6.3168 6.3455 6.3455 6.4532 6.4532 6.5563 6.5563 6.8529 6.8529 6.9220 6.9220 7.7738 7.7738 8.0213 8.0213 10.0929 10.0929 10.2986 10.2986 11.6464 11.6464 11.7793 11.7793 11.8591 11.8591 k = 0.4737-0.0000 0.3934 ( 2844 PWs) bands (ev): 4.9660 4.9660 5.1909 5.1909 5.8560 5.8560 5.9396 5.9396 6.1182 6.1182 6.1841 6.1841 6.3196 6.3196 6.3390 6.3390 6.4697 6.4697 6.5389 6.5389 6.8650 6.8650 6.9115 6.9115 7.8099 7.8099 7.9778 7.9778 10.1285 10.1285 10.2657 10.2657 11.6772 11.6772 11.7690 11.7690 11.8479 11.8479 k = 0.4868-0.0000 0.3934 ( 2846 PWs) bands (ev): 5.0267 5.0267 5.1400 5.1400 5.8746 5.8746 5.9169 5.9169 6.1369 6.1369 6.1701 6.1701 6.3231 6.3231 6.3329 6.3329 6.4867 6.4867 6.5214 6.5214 6.8770 6.8770 6.9004 6.9004 7.8493 7.8493 7.9341 7.9341 10.1636 10.1636 10.2322 10.2322 11.7054 11.7054 11.7526 11.7526 11.8457 11.8457 k = 0.5000-0.0000 0.3934 ( 2844 PWs) bands (ev): 5.0849 5.0849 5.0849 5.0849 5.8951 5.8951 5.8951 5.8951 6.1543 6.1543 6.1543 6.1543 6.3276 6.3276 6.3276 6.3276 6.5040 6.5040 6.5040 6.5040 6.8889 6.8889 6.8889 6.8889 7.8910 7.8910 7.8910 7.8910 10.1982 10.1982 10.1982 10.1982 11.7308 11.7308 11.7308 11.7308 11.8512 11.8512 Writing output data file ZrCu.save init_run : 0.21s CPU 0.35s WALL ( 1 calls) electrons : 101.91s CPU 104.01s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.04s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 101.90s CPU 104.00s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 337 calls) cegterg : 92.72s CPU 94.07s WALL ( 567 calls) Called by sum_band: Called by *egterg: h_psi : 48.07s CPU 49.32s WALL ( 9509 calls) s_psi : 2.21s CPU 2.17s WALL ( 9509 calls) g_psi : 0.11s CPU 0.14s WALL ( 8605 calls) cdiaghg : 41.51s CPU 41.82s WALL ( 8942 calls) cegterg:over : 3.10s CPU 3.20s WALL ( 8605 calls) cegterg:upda : 2.21s CPU 2.31s WALL ( 8605 calls) cegterg:last : 1.42s CPU 1.43s WALL ( 1464 calls) cdiaghg:chol : 2.10s CPU 2.18s WALL ( 8942 calls) cdiaghg:inve : 1.28s CPU 1.19s WALL ( 8942 calls) cdiaghg:para : 2.42s CPU 2.42s WALL ( 17884 calls) Called by h_psi: h_psi:vloc : 42.18s CPU 43.24s WALL ( 9509 calls) h_psi:vnl : 5.81s CPU 5.98s WALL ( 9509 calls) add_vuspsi : 3.09s CPU 3.05s WALL ( 9509 calls) General routines calbec : 2.69s CPU 2.90s WALL ( 9509 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 39.98s CPU 41.04s WALL ( 702248 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.12s WALL ( 674 calls) Parallel routines fft_scatter : 17.64s CPU 18.10s WALL ( 702271 calls) PWSCF : 1m52.40s CPU 2m 8.76s WALL This run was terminated on: 17:56:12 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=