Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:30:58 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: ./ZrTe3.save/ file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 18 18 5 1077 1077 164 Max 19 19 6 1087 1087 171 Sum 1335 1335 383 77857 77857 12045 bravais-lattice index = 14 lattice parameter (alat) = 7.4266 a.u. unit-cell volume = 1629.0520 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.426623 celldm(2)= 1.516539 celldm(3)= 2.646310 celldm(4)= 0.133986 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 1.516539 0.000000 ) a(3) = ( 0.000000 0.354569 2.622449 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.659396 -0.089154 ) b(3) = ( 0.000000 0.000000 0.381323 ) 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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) Te 6.00 127.60000 Te( 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= 245 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.0119163), wk = 0.0040816 k( 3) = ( 0.0000000 0.0000000 0.0238327), wk = 0.0040816 k( 4) = ( 0.0000000 0.0000000 0.0357490), wk = 0.0040816 k( 5) = ( 0.0000000 0.0000000 0.0476654), wk = 0.0040816 k( 6) = ( 0.0000000 0.0000000 0.0595817), wk = 0.0040816 k( 7) = ( 0.0000000 0.0000000 0.0714980), wk = 0.0040816 k( 8) = ( 0.0000000 0.0000000 0.0834144), wk = 0.0040816 k( 9) = ( 0.0000000 0.0000000 0.0953307), wk = 0.0040816 k( 10) = ( 0.0000000 0.0000000 0.1072471), wk = 0.0040816 k( 11) = ( 0.0000000 0.0000000 0.1191634), wk = 0.0040816 k( 12) = ( 0.0000000 0.0000000 0.1310798), wk = 0.0040816 k( 13) = ( 0.0000000 0.0000000 0.1429961), wk = 0.0040816 k( 14) = ( 0.0000000 0.0000000 0.1549124), wk = 0.0040816 k( 15) = ( 0.0000000 0.0000000 0.1668288), wk = 0.0040816 k( 16) = ( 0.0000000 0.0000000 0.1787451), wk = 0.0040816 k( 17) = ( 0.0000000 0.0000000 0.1906615), wk = 0.0040816 k( 18) = ( 0.0000000 0.0000000 0.1906615), wk = 0.0040816 k( 19) = ( 0.0000000 0.0123979 0.1906615), wk = 0.0040816 k( 20) = ( 0.0000000 0.0247957 0.1906615), wk = 0.0040816 k( 21) = ( 0.0000000 0.0371936 0.1906615), wk = 0.0040816 k( 22) = ( 0.0000000 0.0495915 0.1906615), wk = 0.0040816 k( 23) = ( 0.0000000 0.0619893 0.1906615), wk = 0.0040816 k( 24) = ( 0.0000000 0.0743872 0.1906615), wk = 0.0040816 k( 25) = ( 0.0000000 0.0867850 0.1906615), wk = 0.0040816 k( 26) = ( 0.0000000 0.0991829 0.1906615), wk = 0.0040816 k( 27) = ( 0.0000000 0.1115808 0.1906615), wk = 0.0040816 k( 28) = ( 0.0000000 0.1239786 0.1906615), wk = 0.0040816 k( 29) = ( 0.0000000 0.1363765 0.1906615), wk = 0.0040816 k( 30) = ( 0.0000000 0.1487744 0.1906615), wk = 0.0040816 k( 31) = ( 0.0000000 0.1611722 0.1906615), wk = 0.0040816 k( 32) = ( 0.0000000 0.1735701 0.1906615), wk = 0.0040816 k( 33) = ( 0.0000000 0.1859679 0.1906615), wk = 0.0040816 k( 34) = ( 0.0000000 0.1983658 0.1906615), wk = 0.0040816 k( 35) = ( 0.0000000 0.2107637 0.1906615), wk = 0.0040816 k( 36) = ( 0.0000000 0.2231615 0.1906615), wk = 0.0040816 k( 37) = ( 0.0000000 0.2355594 0.1906615), wk = 0.0040816 k( 38) = ( 0.0000000 0.2479573 0.1906615), wk = 0.0040816 k( 39) = ( 0.0000000 0.2603551 0.1906615), wk = 0.0040816 k( 40) = ( 0.0000000 0.2727530 0.1906615), wk = 0.0040816 k( 41) = ( 0.0000000 0.2851509 0.1906615), wk = 0.0040816 k( 42) = ( 0.0000000 0.2975487 0.1906615), wk = 0.0040816 k( 43) = ( 0.0000000 0.3099466 0.1906615), wk = 0.0040816 k( 44) = ( 0.0000000 0.3099466 0.1906615), wk = 0.0040816 k( 45) = ( 0.0000000 0.3148844 0.1795172), wk = 0.0040816 k( 46) = ( 0.0000000 0.3198223 0.1683730), wk = 0.0040816 k( 47) = ( 0.0000000 0.3247601 0.1572288), wk = 0.0040816 k( 48) = ( 0.0000000 0.3296980 0.1460845), wk = 0.0040816 k( 49) = ( 0.0000000 0.3296980 0.1460845), wk = 0.0040816 k( 50) = ( 0.0125000 0.3296980 0.1460845), wk = 0.0040816 k( 51) = ( 0.0250000 0.3296980 0.1460845), wk = 0.0040816 k( 52) = ( 0.0375000 0.3296980 0.1460845), wk = 0.0040816 k( 53) = ( 0.0500000 0.3296980 0.1460845), wk = 0.0040816 k( 54) = ( 0.0625000 0.3296980 0.1460845), wk = 0.0040816 k( 55) = ( 0.0750000 0.3296980 0.1460845), wk = 0.0040816 k( 56) = ( 0.0875000 0.3296980 0.1460845), wk = 0.0040816 k( 57) = ( 0.1000000 0.3296980 0.1460845), wk = 0.0040816 k( 58) = ( 0.1125000 0.3296980 0.1460845), wk = 0.0040816 k( 59) = ( 0.1250000 0.3296980 0.1460845), wk = 0.0040816 k( 60) = ( 0.1375000 0.3296980 0.1460845), wk = 0.0040816 k( 61) = ( 0.1500000 0.3296980 0.1460845), wk = 0.0040816 k( 62) = ( 0.1625000 0.3296980 0.1460845), wk = 0.0040816 k( 63) = ( 0.1750000 0.3296980 0.1460845), wk = 0.0040816 k( 64) = ( 0.1875000 0.3296980 0.1460845), wk = 0.0040816 k( 65) = ( 0.2000000 0.3296980 0.1460845), wk = 0.0040816 k( 66) = ( 0.2125000 0.3296980 0.1460845), wk = 0.0040816 k( 67) = ( 0.2250000 0.3296980 0.1460845), wk = 0.0040816 k( 68) = ( 0.2375000 0.3296980 0.1460845), wk = 0.0040816 k( 69) = ( 0.2500000 0.3296980 0.1460845), wk = 0.0040816 k( 70) = ( 0.2625000 0.3296980 0.1460845), wk = 0.0040816 k( 71) = ( 0.2750000 0.3296980 0.1460845), wk = 0.0040816 k( 72) = ( 0.2875000 0.3296980 0.1460845), wk = 0.0040816 k( 73) = ( 0.3000000 0.3296980 0.1460845), wk = 0.0040816 k( 74) = ( 0.3125000 0.3296980 0.1460845), wk = 0.0040816 k( 75) = ( 0.3250000 0.3296980 0.1460845), wk = 0.0040816 k( 76) = ( 0.3375000 0.3296980 0.1460845), wk = 0.0040816 k( 77) = ( 0.3500000 0.3296980 0.1460845), wk = 0.0040816 k( 78) = ( 0.3625000 0.3296980 0.1460845), wk = 0.0040816 k( 79) = ( 0.3750000 0.3296980 0.1460845), wk = 0.0040816 k( 80) = ( 0.3875000 0.3296980 0.1460845), wk = 0.0040816 k( 81) = ( 0.4000000 0.3296980 0.1460845), wk = 0.0040816 k( 82) = ( 0.4125000 0.3296980 0.1460845), wk = 0.0040816 k( 83) = ( 0.4250000 0.3296980 0.1460845), wk = 0.0040816 k( 84) = ( 0.4375000 0.3296980 0.1460845), wk = 0.0040816 k( 85) = ( 0.4500000 0.3296980 0.1460845), wk = 0.0040816 k( 86) = ( 0.4625000 0.3296980 0.1460845), wk = 0.0040816 k( 87) = ( 0.4750000 0.3296980 0.1460845), wk = 0.0040816 k( 88) = ( 0.4875000 0.3296980 0.1460845), wk = 0.0040816 k( 89) = ( 0.5000000 0.3296980 0.1460845), wk = 0.0040816 k( 90) = ( 0.5000000 0.3296980 0.1460845), wk = 0.0040816 k( 91) = ( 0.5000000 0.3346358 0.1349403), wk = 0.0040816 k( 92) = ( 0.5000000 0.3395737 0.1237961), wk = 0.0040816 k( 93) = ( 0.5000000 0.3445115 0.1126519), wk = 0.0040816 k( 94) = ( 0.5000000 0.3494494 0.1015076), wk = 0.0040816 k( 95) = ( 0.5000000 0.3494494 0.1015076), wk = 0.0040816 k( 96) = ( 0.5000000 0.3478034 0.0893339), wk = 0.0040816 k( 97) = ( 0.5000000 0.3461575 0.0771602), wk = 0.0040816 k( 98) = ( 0.5000000 0.3445115 0.0649865), wk = 0.0040816 k( 99) = ( 0.5000000 0.3428656 0.0528128), wk = 0.0040816 k( 100) = ( 0.5000000 0.3412196 0.0406391), wk = 0.0040816 k( 101) = ( 0.5000000 0.3395737 0.0284654), wk = 0.0040816 k( 102) = ( 0.5000000 0.3379277 0.0162916), wk = 0.0040816 k( 103) = ( 0.5000000 0.3362818 0.0041179), wk = 0.0040816 k( 104) = ( 0.5000000 0.3346358 -0.0080558), wk = 0.0040816 k( 105) = ( 0.5000000 0.3329899 -0.0202295), wk = 0.0040816 k( 106) = ( 0.5000000 0.3313439 -0.0324032), wk = 0.0040816 k( 107) = ( 0.5000000 0.3296980 -0.0445769), wk = 0.0040816 k( 108) = ( 0.5000000 0.3296980 -0.0445769), wk = 0.0040816 k( 109) = ( 0.4875000 0.3296980 -0.0445769), wk = 0.0040816 k( 110) = ( 0.4750000 0.3296980 -0.0445769), wk = 0.0040816 k( 111) = ( 0.4625000 0.3296980 -0.0445769), wk = 0.0040816 k( 112) = ( 0.4500000 0.3296980 -0.0445769), wk = 0.0040816 k( 113) = ( 0.4375000 0.3296980 -0.0445769), wk = 0.0040816 k( 114) = ( 0.4250000 0.3296980 -0.0445769), wk = 0.0040816 k( 115) = ( 0.4125000 0.3296980 -0.0445769), wk = 0.0040816 k( 116) = ( 0.4000000 0.3296980 -0.0445769), wk = 0.0040816 k( 117) = ( 0.3875000 0.3296980 -0.0445769), wk = 0.0040816 k( 118) = ( 0.3750000 0.3296980 -0.0445769), wk = 0.0040816 k( 119) = ( 0.3625000 0.3296980 -0.0445769), wk = 0.0040816 k( 120) = ( 0.3500000 0.3296980 -0.0445769), wk = 0.0040816 k( 121) = ( 0.3375000 0.3296980 -0.0445769), wk = 0.0040816 k( 122) = ( 0.3250000 0.3296980 -0.0445769), wk = 0.0040816 k( 123) = ( 0.3125000 0.3296980 -0.0445769), wk = 0.0040816 k( 124) = ( 0.3000000 0.3296980 -0.0445769), wk = 0.0040816 k( 125) = ( 0.2875000 0.3296980 -0.0445769), wk = 0.0040816 k( 126) = ( 0.2750000 0.3296980 -0.0445769), wk = 0.0040816 k( 127) = ( 0.2625000 0.3296980 -0.0445769), wk = 0.0040816 k( 128) = ( 0.2500000 0.3296980 -0.0445769), wk = 0.0040816 k( 129) = ( 0.2375000 0.3296980 -0.0445769), wk = 0.0040816 k( 130) = ( 0.2250000 0.3296980 -0.0445769), wk = 0.0040816 k( 131) = ( 0.2125000 0.3296980 -0.0445769), wk = 0.0040816 k( 132) = ( 0.2000000 0.3296980 -0.0445769), wk = 0.0040816 k( 133) = ( 0.1875000 0.3296980 -0.0445769), wk = 0.0040816 k( 134) = ( 0.1750000 0.3296980 -0.0445769), wk = 0.0040816 k( 135) = ( 0.1625000 0.3296980 -0.0445769), wk = 0.0040816 k( 136) = ( 0.1500000 0.3296980 -0.0445769), wk = 0.0040816 k( 137) = ( 0.1375000 0.3296980 -0.0445769), wk = 0.0040816 k( 138) = ( 0.1250000 0.3296980 -0.0445769), wk = 0.0040816 k( 139) = ( 0.1125000 0.3296980 -0.0445769), wk = 0.0040816 k( 140) = ( 0.1000000 0.3296980 -0.0445769), wk = 0.0040816 k( 141) = ( 0.0875000 0.3296980 -0.0445769), wk = 0.0040816 k( 142) = ( 0.0750000 0.3296980 -0.0445769), wk = 0.0040816 k( 143) = ( 0.0625000 0.3296980 -0.0445769), wk = 0.0040816 k( 144) = ( 0.0500000 0.3296980 -0.0445769), wk = 0.0040816 k( 145) = ( 0.0375000 0.3296980 -0.0445769), wk = 0.0040816 k( 146) = ( 0.0250000 0.3296980 -0.0445769), wk = 0.0040816 k( 147) = ( 0.0125000 0.3296980 -0.0445769), wk = 0.0040816 k( 148) = ( 0.0000000 0.3296980 -0.0445769), wk = 0.0040816 k( 149) = ( 0.0000000 0.3296980 -0.0445769), wk = 0.0040816 k( 150) = ( 0.0000000 0.3313439 -0.0324032), wk = 0.0040816 k( 151) = ( 0.0000000 0.3329899 -0.0202295), wk = 0.0040816 k( 152) = ( 0.0000000 0.3346358 -0.0080558), wk = 0.0040816 k( 153) = ( 0.0000000 0.3362818 0.0041179), wk = 0.0040816 k( 154) = ( 0.0000000 0.3379277 0.0162916), wk = 0.0040816 k( 155) = ( 0.0000000 0.3395737 0.0284654), wk = 0.0040816 k( 156) = ( 0.0000000 0.3412196 0.0406391), wk = 0.0040816 k( 157) = ( 0.0000000 0.3428656 0.0528128), wk = 0.0040816 k( 158) = ( 0.0000000 0.3445115 0.0649865), wk = 0.0040816 k( 159) = ( 0.0000000 0.3461575 0.0771602), wk = 0.0040816 k( 160) = ( 0.0000000 0.3478034 0.0893339), wk = 0.0040816 k( 161) = ( 0.0000000 0.3494494 0.1015076), wk = 0.0040816 k( 162) = ( 0.5000000 0.3099466 0.1906615), wk = 0.0040816 k( 163) = ( 0.5000000 0.2975487 0.1906615), wk = 0.0040816 k( 164) = ( 0.5000000 0.2851509 0.1906615), wk = 0.0040816 k( 165) = ( 0.5000000 0.2727530 0.1906615), wk = 0.0040816 k( 166) = ( 0.5000000 0.2603551 0.1906615), wk = 0.0040816 k( 167) = ( 0.5000000 0.2479573 0.1906615), wk = 0.0040816 k( 168) = ( 0.5000000 0.2355594 0.1906615), wk = 0.0040816 k( 169) = ( 0.5000000 0.2231615 0.1906615), wk = 0.0040816 k( 170) = ( 0.5000000 0.2107637 0.1906615), wk = 0.0040816 k( 171) = ( 0.5000000 0.1983658 0.1906615), wk = 0.0040816 k( 172) = ( 0.5000000 0.1859679 0.1906615), wk = 0.0040816 k( 173) = ( 0.5000000 0.1735701 0.1906615), wk = 0.0040816 k( 174) = ( 0.5000000 0.1611722 0.1906615), wk = 0.0040816 k( 175) = ( 0.5000000 0.1487744 0.1906615), wk = 0.0040816 k( 176) = ( 0.5000000 0.1363765 0.1906615), wk = 0.0040816 k( 177) = ( 0.5000000 0.1239786 0.1906615), wk = 0.0040816 k( 178) = ( 0.5000000 0.1115808 0.1906615), wk = 0.0040816 k( 179) = ( 0.5000000 0.0991829 0.1906615), wk = 0.0040816 k( 180) = ( 0.5000000 0.0867850 0.1906615), wk = 0.0040816 k( 181) = ( 0.5000000 0.0743872 0.1906615), wk = 0.0040816 k( 182) = ( 0.5000000 0.0619893 0.1906615), wk = 0.0040816 k( 183) = ( 0.5000000 0.0495915 0.1906615), wk = 0.0040816 k( 184) = ( 0.5000000 0.0371936 0.1906615), wk = 0.0040816 k( 185) = ( 0.5000000 0.0247957 0.1906615), wk = 0.0040816 k( 186) = ( 0.5000000 0.0123979 0.1906615), wk = 0.0040816 k( 187) = ( 0.5000000 -0.0000000 0.1906615), wk = 0.0040816 k( 188) = ( 0.5000000 -0.0000000 0.1906615), wk = 0.0040816 k( 189) = ( 0.5000000 -0.0000000 0.1787451), wk = 0.0040816 k( 190) = ( 0.5000000 -0.0000000 0.1668288), wk = 0.0040816 k( 191) = ( 0.5000000 -0.0000000 0.1549124), wk = 0.0040816 k( 192) = ( 0.5000000 -0.0000000 0.1429961), wk = 0.0040816 k( 193) = ( 0.5000000 -0.0000000 0.1310798), wk = 0.0040816 k( 194) = ( 0.5000000 -0.0000000 0.1191634), wk = 0.0040816 k( 195) = ( 0.5000000 -0.0000000 0.1072471), wk = 0.0040816 k( 196) = ( 0.5000000 -0.0000000 0.0953307), wk = 0.0040816 k( 197) = ( 0.5000000 -0.0000000 0.0834144), wk = 0.0040816 k( 198) = ( 0.5000000 -0.0000000 0.0714980), wk = 0.0040816 k( 199) = ( 0.5000000 -0.0000000 0.0595817), wk = 0.0040816 k( 200) = ( 0.5000000 -0.0000000 0.0476654), wk = 0.0040816 k( 201) = ( 0.5000000 -0.0000000 0.0357490), wk = 0.0040816 k( 202) = ( 0.5000000 -0.0000000 0.0238327), wk = 0.0040816 k( 203) = ( 0.5000000 -0.0000000 0.0119163), wk = 0.0040816 k( 204) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0040816 k( 205) = ( 0.0000000 0.0000000 0.1906615), wk = 0.0040816 k( 206) = ( 0.0125000 -0.0000000 0.1906615), wk = 0.0040816 k( 207) = ( 0.0250000 -0.0000000 0.1906615), wk = 0.0040816 k( 208) = ( 0.0375000 -0.0000000 0.1906615), wk = 0.0040816 k( 209) = ( 0.0500000 -0.0000000 0.1906615), wk = 0.0040816 k( 210) = ( 0.0625000 -0.0000000 0.1906615), wk = 0.0040816 k( 211) = ( 0.0750000 -0.0000000 0.1906615), wk = 0.0040816 k( 212) = ( 0.0875000 -0.0000000 0.1906615), wk = 0.0040816 k( 213) = ( 0.1000000 -0.0000000 0.1906615), wk = 0.0040816 k( 214) = ( 0.1125000 -0.0000000 0.1906615), wk = 0.0040816 k( 215) = ( 0.1250000 -0.0000000 0.1906615), wk = 0.0040816 k( 216) = ( 0.1375000 -0.0000000 0.1906615), wk = 0.0040816 k( 217) = ( 0.1500000 -0.0000000 0.1906615), wk = 0.0040816 k( 218) = ( 0.1625000 -0.0000000 0.1906615), wk = 0.0040816 k( 219) = ( 0.1750000 -0.0000000 0.1906615), wk = 0.0040816 k( 220) = ( 0.1875000 -0.0000000 0.1906615), wk = 0.0040816 k( 221) = ( 0.2000000 -0.0000000 0.1906615), wk = 0.0040816 k( 222) = ( 0.2125000 -0.0000000 0.1906615), wk = 0.0040816 k( 223) = ( 0.2250000 -0.0000000 0.1906615), wk = 0.0040816 k( 224) = ( 0.2375000 -0.0000000 0.1906615), wk = 0.0040816 k( 225) = ( 0.2500000 -0.0000000 0.1906615), wk = 0.0040816 k( 226) = ( 0.2625000 -0.0000000 0.1906615), wk = 0.0040816 k( 227) = ( 0.2750000 -0.0000000 0.1906615), wk = 0.0040816 k( 228) = ( 0.2875000 -0.0000000 0.1906615), wk = 0.0040816 k( 229) = ( 0.3000000 -0.0000000 0.1906615), wk = 0.0040816 k( 230) = ( 0.3125000 -0.0000000 0.1906615), wk = 0.0040816 k( 231) = ( 0.3250000 -0.0000000 0.1906615), wk = 0.0040816 k( 232) = ( 0.3375000 -0.0000000 0.1906615), wk = 0.0040816 k( 233) = ( 0.3500000 -0.0000000 0.1906615), wk = 0.0040816 k( 234) = ( 0.3625000 -0.0000000 0.1906615), wk = 0.0040816 k( 235) = ( 0.3750000 -0.0000000 0.1906615), wk = 0.0040816 k( 236) = ( 0.3875000 -0.0000000 0.1906615), wk = 0.0040816 k( 237) = ( 0.4000000 -0.0000000 0.1906615), wk = 0.0040816 k( 238) = ( 0.4125000 -0.0000000 0.1906615), wk = 0.0040816 k( 239) = ( 0.4250000 -0.0000000 0.1906615), wk = 0.0040816 k( 240) = ( 0.4375000 -0.0000000 0.1906615), wk = 0.0040816 k( 241) = ( 0.4500000 -0.0000000 0.1906615), wk = 0.0040816 k( 242) = ( 0.4625000 -0.0000000 0.1906615), wk = 0.0040816 k( 243) = ( 0.4750000 -0.0000000 0.1906615), wk = 0.0040816 k( 244) = ( 0.4875000 -0.0000000 0.1906615), wk = 0.0040816 k( 245) = ( 0.5000000 -0.0000000 0.1906615), wk = 0.0040816 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.0312500), wk = 0.0040816 k( 3) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0040816 k( 4) = ( 0.0000000 0.0000000 0.0937500), wk = 0.0040816 k( 5) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0040816 k( 6) = ( 0.0000000 0.0000000 0.1562500), wk = 0.0040816 k( 7) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0040816 k( 8) = ( 0.0000000 0.0000000 0.2187500), wk = 0.0040816 k( 9) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0040816 k( 10) = ( 0.0000000 0.0000000 0.2812500), wk = 0.0040816 k( 11) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0040816 k( 12) = ( 0.0000000 0.0000000 0.3437500), wk = 0.0040816 k( 13) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0040816 k( 14) = ( 0.0000000 0.0000000 0.4062500), wk = 0.0040816 k( 15) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0040816 k( 16) = ( 0.0000000 0.0000000 0.4687500), wk = 0.0040816 k( 17) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0040816 k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0040816 k( 19) = ( 0.0000000 0.0188018 0.5043959), wk = 0.0040816 k( 20) = ( 0.0000000 0.0376037 0.5087918), wk = 0.0040816 k( 21) = ( 0.0000000 0.0564055 0.5131877), wk = 0.0040816 k( 22) = ( 0.0000000 0.0752074 0.5175836), wk = 0.0040816 k( 23) = ( 0.0000000 0.0940092 0.5219795), wk = 0.0040816 k( 24) = ( 0.0000000 0.1128111 0.5263754), wk = 0.0040816 k( 25) = ( 0.0000000 0.1316129 0.5307713), wk = 0.0040816 k( 26) = ( 0.0000000 0.1504148 0.5351672), wk = 0.0040816 k( 27) = ( 0.0000000 0.1692166 0.5395631), wk = 0.0040816 k( 28) = ( 0.0000000 0.1880185 0.5439590), wk = 0.0040816 k( 29) = ( 0.0000000 0.2068203 0.5483549), wk = 0.0040816 k( 30) = ( 0.0000000 0.2256222 0.5527508), wk = 0.0040816 k( 31) = ( 0.0000000 0.2444240 0.5571467), wk = 0.0040816 k( 32) = ( 0.0000000 0.2632259 0.5615426), wk = 0.0040816 k( 33) = ( 0.0000000 0.2820277 0.5659385), wk = 0.0040816 k( 34) = ( 0.0000000 0.3008296 0.5703344), wk = 0.0040816 k( 35) = ( 0.0000000 0.3196314 0.5747303), wk = 0.0040816 k( 36) = ( 0.0000000 0.3384333 0.5791262), wk = 0.0040816 k( 37) = ( 0.0000000 0.3572351 0.5835221), wk = 0.0040816 k( 38) = ( 0.0000000 0.3760370 0.5879180), wk = 0.0040816 k( 39) = ( 0.0000000 0.3948388 0.5923139), wk = 0.0040816 k( 40) = ( 0.0000000 0.4136407 0.5967098), wk = 0.0040816 k( 41) = ( 0.0000000 0.4324425 0.6011057), wk = 0.0040816 k( 42) = ( 0.0000000 0.4512444 0.6055016), wk = 0.0040816 k( 43) = ( 0.0000000 0.4700462 0.6098975), wk = 0.0040816 k( 44) = ( 0.0000000 0.4700462 0.6098975), wk = 0.0040816 k( 45) = ( 0.0000000 0.4775347 0.5824231), wk = 0.0040816 k( 46) = ( 0.0000000 0.4850231 0.5549487), wk = 0.0040816 k( 47) = ( 0.0000000 0.4925116 0.5274744), wk = 0.0040816 k( 48) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0040816 k( 49) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0040816 k( 50) = ( 0.0125000 0.5000000 0.5000000), wk = 0.0040816 k( 51) = ( 0.0250000 0.5000000 0.5000000), wk = 0.0040816 k( 52) = ( 0.0375000 0.5000000 0.5000000), wk = 0.0040816 k( 53) = ( 0.0500000 0.5000000 0.5000000), wk = 0.0040816 k( 54) = ( 0.0625000 0.5000000 0.5000000), wk = 0.0040816 k( 55) = ( 0.0750000 0.5000000 0.5000000), wk = 0.0040816 k( 56) = ( 0.0875000 0.5000000 0.5000000), wk = 0.0040816 k( 57) = ( 0.1000000 0.5000000 0.5000000), wk = 0.0040816 k( 58) = ( 0.1125000 0.5000000 0.5000000), wk = 0.0040816 k( 59) = ( 0.1250000 0.5000000 0.5000000), wk = 0.0040816 k( 60) = ( 0.1375000 0.5000000 0.5000000), wk = 0.0040816 k( 61) = ( 0.1500000 0.5000000 0.5000000), wk = 0.0040816 k( 62) = ( 0.1625000 0.5000000 0.5000000), wk = 0.0040816 k( 63) = ( 0.1750000 0.5000000 0.5000000), wk = 0.0040816 k( 64) = ( 0.1875000 0.5000000 0.5000000), wk = 0.0040816 k( 65) = ( 0.2000000 0.5000000 0.5000000), wk = 0.0040816 k( 66) = ( 0.2125000 0.5000000 0.5000000), wk = 0.0040816 k( 67) = ( 0.2250000 0.5000000 0.5000000), wk = 0.0040816 k( 68) = ( 0.2375000 0.5000000 0.5000000), wk = 0.0040816 k( 69) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0040816 k( 70) = ( 0.2625000 0.5000000 0.5000000), wk = 0.0040816 k( 71) = ( 0.2750000 0.5000000 0.5000000), wk = 0.0040816 k( 72) = ( 0.2875000 0.5000000 0.5000000), wk = 0.0040816 k( 73) = ( 0.3000000 0.5000000 0.5000000), wk = 0.0040816 k( 74) = ( 0.3125000 0.5000000 0.5000000), wk = 0.0040816 k( 75) = ( 0.3250000 0.5000000 0.5000000), wk = 0.0040816 k( 76) = ( 0.3375000 0.5000000 0.5000000), wk = 0.0040816 k( 77) = ( 0.3500000 0.5000000 0.5000000), wk = 0.0040816 k( 78) = ( 0.3625000 0.5000000 0.5000000), wk = 0.0040816 k( 79) = ( 0.3750000 0.5000000 0.5000000), wk = 0.0040816 k( 80) = ( 0.3875000 0.5000000 0.5000000), wk = 0.0040816 k( 81) = ( 0.4000000 0.5000000 0.5000000), wk = 0.0040816 k( 82) = ( 0.4125000 0.5000000 0.5000000), wk = 0.0040816 k( 83) = ( 0.4250000 0.5000000 0.5000000), wk = 0.0040816 k( 84) = ( 0.4375000 0.5000000 0.5000000), wk = 0.0040816 k( 85) = ( 0.4500000 0.5000000 0.5000000), wk = 0.0040816 k( 86) = ( 0.4625000 0.5000000 0.5000000), wk = 0.0040816 k( 87) = ( 0.4750000 0.5000000 0.5000000), wk = 0.0040816 k( 88) = ( 0.4875000 0.5000000 0.5000000), wk = 0.0040816 k( 89) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0040816 k( 90) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0040816 k( 91) = ( 0.5000000 0.5074884 0.4725256), wk = 0.0040816 k( 92) = ( 0.5000000 0.5149769 0.4450513), wk = 0.0040816 k( 93) = ( 0.5000000 0.5224653 0.4175769), wk = 0.0040816 k( 94) = ( 0.5000000 0.5299538 0.3901025), wk = 0.0040816 k( 95) = ( 0.5000000 0.5299538 0.3901025), wk = 0.0040816 k( 96) = ( 0.5000000 0.5274576 0.3575940), wk = 0.0040816 k( 97) = ( 0.5000000 0.5249615 0.3250854), wk = 0.0040816 k( 98) = ( 0.5000000 0.5224653 0.2925769), wk = 0.0040816 k( 99) = ( 0.5000000 0.5199692 0.2600684), wk = 0.0040816 k( 100) = ( 0.5000000 0.5174730 0.2275598), wk = 0.0040816 k( 101) = ( 0.5000000 0.5149769 0.1950513), wk = 0.0040816 k( 102) = ( 0.5000000 0.5124807 0.1625427), wk = 0.0040816 k( 103) = ( 0.5000000 0.5099846 0.1300342), wk = 0.0040816 k( 104) = ( 0.5000000 0.5074884 0.0975256), wk = 0.0040816 k( 105) = ( 0.5000000 0.5049923 0.0650171), wk = 0.0040816 k( 106) = ( 0.5000000 0.5024962 0.0325085), wk = 0.0040816 k( 107) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0040816 k( 108) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0040816 k( 109) = ( 0.4875000 0.5000000 -0.0000000), wk = 0.0040816 k( 110) = ( 0.4750000 0.5000000 -0.0000000), wk = 0.0040816 k( 111) = ( 0.4625000 0.5000000 -0.0000000), wk = 0.0040816 k( 112) = ( 0.4500000 0.5000000 -0.0000000), wk = 0.0040816 k( 113) = ( 0.4375000 0.5000000 -0.0000000), wk = 0.0040816 k( 114) = ( 0.4250000 0.5000000 -0.0000000), wk = 0.0040816 k( 115) = ( 0.4125000 0.5000000 -0.0000000), wk = 0.0040816 k( 116) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0040816 k( 117) = ( 0.3875000 0.5000000 -0.0000000), wk = 0.0040816 k( 118) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0040816 k( 119) = ( 0.3625000 0.5000000 -0.0000000), wk = 0.0040816 k( 120) = ( 0.3500000 0.5000000 -0.0000000), wk = 0.0040816 k( 121) = ( 0.3375000 0.5000000 -0.0000000), wk = 0.0040816 k( 122) = ( 0.3250000 0.5000000 -0.0000000), wk = 0.0040816 k( 123) = ( 0.3125000 0.5000000 -0.0000000), wk = 0.0040816 k( 124) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0040816 k( 125) = ( 0.2875000 0.5000000 -0.0000000), wk = 0.0040816 k( 126) = ( 0.2750000 0.5000000 0.0000000), wk = 0.0040816 k( 127) = ( 0.2625000 0.5000000 0.0000000), wk = 0.0040816 k( 128) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0040816 k( 129) = ( 0.2375000 0.5000000 0.0000000), wk = 0.0040816 k( 130) = ( 0.2250000 0.5000000 -0.0000000), wk = 0.0040816 k( 131) = ( 0.2125000 0.5000000 -0.0000000), wk = 0.0040816 k( 132) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0040816 k( 133) = ( 0.1875000 0.5000000 0.0000000), wk = 0.0040816 k( 134) = ( 0.1750000 0.5000000 -0.0000000), wk = 0.0040816 k( 135) = ( 0.1625000 0.5000000 -0.0000000), wk = 0.0040816 k( 136) = ( 0.1500000 0.5000000 -0.0000000), wk = 0.0040816 k( 137) = ( 0.1375000 0.5000000 -0.0000000), wk = 0.0040816 k( 138) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0040816 k( 139) = ( 0.1125000 0.5000000 0.0000000), wk = 0.0040816 k( 140) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0040816 k( 141) = ( 0.0875000 0.5000000 0.0000000), wk = 0.0040816 k( 142) = ( 0.0750000 0.5000000 -0.0000000), wk = 0.0040816 k( 143) = ( 0.0625000 0.5000000 -0.0000000), wk = 0.0040816 k( 144) = ( 0.0500000 0.5000000 -0.0000000), wk = 0.0040816 k( 145) = ( 0.0375000 0.5000000 0.0000000), wk = 0.0040816 k( 146) = ( 0.0250000 0.5000000 -0.0000000), wk = 0.0040816 k( 147) = ( 0.0125000 0.5000000 -0.0000000), wk = 0.0040816 k( 148) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0040816 k( 149) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0040816 k( 150) = ( 0.0000000 0.5024962 0.0325085), wk = 0.0040816 k( 151) = ( 0.0000000 0.5049923 0.0650171), wk = 0.0040816 k( 152) = ( 0.0000000 0.5074884 0.0975256), wk = 0.0040816 k( 153) = ( 0.0000000 0.5099846 0.1300342), wk = 0.0040816 k( 154) = ( 0.0000000 0.5124807 0.1625427), wk = 0.0040816 k( 155) = ( 0.0000000 0.5149769 0.1950513), wk = 0.0040816 k( 156) = ( 0.0000000 0.5174730 0.2275598), wk = 0.0040816 k( 157) = ( 0.0000000 0.5199692 0.2600684), wk = 0.0040816 k( 158) = ( 0.0000000 0.5224653 0.2925769), wk = 0.0040816 k( 159) = ( 0.0000000 0.5249615 0.3250854), wk = 0.0040816 k( 160) = ( 0.0000000 0.5274576 0.3575940), wk = 0.0040816 k( 161) = ( 0.0000000 0.5299538 0.3901025), wk = 0.0040816 k( 162) = ( 0.5000000 0.4700462 0.6098975), wk = 0.0040816 k( 163) = ( 0.5000000 0.4512444 0.6055016), wk = 0.0040816 k( 164) = ( 0.5000000 0.4324425 0.6011057), wk = 0.0040816 k( 165) = ( 0.5000000 0.4136407 0.5967098), wk = 0.0040816 k( 166) = ( 0.5000000 0.3948388 0.5923139), wk = 0.0040816 k( 167) = ( 0.5000000 0.3760370 0.5879180), wk = 0.0040816 k( 168) = ( 0.5000000 0.3572351 0.5835221), wk = 0.0040816 k( 169) = ( 0.5000000 0.3384333 0.5791262), wk = 0.0040816 k( 170) = ( 0.5000000 0.3196314 0.5747303), wk = 0.0040816 k( 171) = ( 0.5000000 0.3008296 0.5703344), wk = 0.0040816 k( 172) = ( 0.5000000 0.2820277 0.5659385), wk = 0.0040816 k( 173) = ( 0.5000000 0.2632259 0.5615426), wk = 0.0040816 k( 174) = ( 0.5000000 0.2444240 0.5571467), wk = 0.0040816 k( 175) = ( 0.5000000 0.2256222 0.5527508), wk = 0.0040816 k( 176) = ( 0.5000000 0.2068203 0.5483549), wk = 0.0040816 k( 177) = ( 0.5000000 0.1880185 0.5439590), wk = 0.0040816 k( 178) = ( 0.5000000 0.1692166 0.5395631), wk = 0.0040816 k( 179) = ( 0.5000000 0.1504148 0.5351672), wk = 0.0040816 k( 180) = ( 0.5000000 0.1316129 0.5307713), wk = 0.0040816 k( 181) = ( 0.5000000 0.1128111 0.5263754), wk = 0.0040816 k( 182) = ( 0.5000000 0.0940092 0.5219795), wk = 0.0040816 k( 183) = ( 0.5000000 0.0752074 0.5175836), wk = 0.0040816 k( 184) = ( 0.5000000 0.0564055 0.5131877), wk = 0.0040816 k( 185) = ( 0.5000000 0.0376037 0.5087918), wk = 0.0040816 k( 186) = ( 0.5000000 0.0188018 0.5043959), wk = 0.0040816 k( 187) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0040816 k( 188) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0040816 k( 189) = ( 0.5000000 0.0000000 0.4687500), wk = 0.0040816 k( 190) = ( 0.5000000 0.0000000 0.4375000), wk = 0.0040816 k( 191) = ( 0.5000000 0.0000000 0.4062500), wk = 0.0040816 k( 192) = ( 0.5000000 0.0000000 0.3750000), wk = 0.0040816 k( 193) = ( 0.5000000 0.0000000 0.3437500), wk = 0.0040816 k( 194) = ( 0.5000000 0.0000000 0.3125000), wk = 0.0040816 k( 195) = ( 0.5000000 0.0000000 0.2812500), wk = 0.0040816 k( 196) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0040816 k( 197) = ( 0.5000000 0.0000000 0.2187500), wk = 0.0040816 k( 198) = ( 0.5000000 0.0000000 0.1875000), wk = 0.0040816 k( 199) = ( 0.5000000 0.0000000 0.1562500), wk = 0.0040816 k( 200) = ( 0.5000000 0.0000000 0.1250000), wk = 0.0040816 k( 201) = ( 0.5000000 0.0000000 0.0937500), wk = 0.0040816 k( 202) = ( 0.5000000 0.0000000 0.0625000), wk = 0.0040816 k( 203) = ( 0.5000000 0.0000000 0.0312500), wk = 0.0040816 k( 204) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0040816 k( 205) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0040816 k( 206) = ( 0.0125000 0.0000000 0.5000000), wk = 0.0040816 k( 207) = ( 0.0250000 0.0000000 0.5000000), wk = 0.0040816 k( 208) = ( 0.0375000 0.0000000 0.5000000), wk = 0.0040816 k( 209) = ( 0.0500000 0.0000000 0.5000000), wk = 0.0040816 k( 210) = ( 0.0625000 0.0000000 0.5000000), wk = 0.0040816 k( 211) = ( 0.0750000 0.0000000 0.5000000), wk = 0.0040816 k( 212) = ( 0.0875000 0.0000000 0.5000000), wk = 0.0040816 k( 213) = ( 0.1000000 0.0000000 0.5000000), wk = 0.0040816 k( 214) = ( 0.1125000 0.0000000 0.5000000), wk = 0.0040816 k( 215) = ( 0.1250000 0.0000000 0.5000000), wk = 0.0040816 k( 216) = ( 0.1375000 0.0000000 0.5000000), wk = 0.0040816 k( 217) = ( 0.1500000 0.0000000 0.5000000), wk = 0.0040816 k( 218) = ( 0.1625000 0.0000000 0.5000000), wk = 0.0040816 k( 219) = ( 0.1750000 0.0000000 0.5000000), wk = 0.0040816 k( 220) = ( 0.1875000 0.0000000 0.5000000), wk = 0.0040816 k( 221) = ( 0.2000000 0.0000000 0.5000000), wk = 0.0040816 k( 222) = ( 0.2125000 0.0000000 0.5000000), wk = 0.0040816 k( 223) = ( 0.2250000 0.0000000 0.5000000), wk = 0.0040816 k( 224) = ( 0.2375000 0.0000000 0.5000000), wk = 0.0040816 k( 225) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0040816 k( 226) = ( 0.2625000 0.0000000 0.5000000), wk = 0.0040816 k( 227) = ( 0.2750000 0.0000000 0.5000000), wk = 0.0040816 k( 228) = ( 0.2875000 0.0000000 0.5000000), wk = 0.0040816 k( 229) = ( 0.3000000 0.0000000 0.5000000), wk = 0.0040816 k( 230) = ( 0.3125000 0.0000000 0.5000000), wk = 0.0040816 k( 231) = ( 0.3250000 0.0000000 0.5000000), wk = 0.0040816 k( 232) = ( 0.3375000 0.0000000 0.5000000), wk = 0.0040816 k( 233) = ( 0.3500000 0.0000000 0.5000000), wk = 0.0040816 k( 234) = ( 0.3625000 0.0000000 0.5000000), wk = 0.0040816 k( 235) = ( 0.3750000 0.0000000 0.5000000), wk = 0.0040816 k( 236) = ( 0.3875000 0.0000000 0.5000000), wk = 0.0040816 k( 237) = ( 0.4000000 0.0000000 0.5000000), wk = 0.0040816 k( 238) = ( 0.4125000 0.0000000 0.5000000), wk = 0.0040816 k( 239) = ( 0.4250000 0.0000000 0.5000000), wk = 0.0040816 k( 240) = ( 0.4375000 0.0000000 0.5000000), wk = 0.0040816 k( 241) = ( 0.4500000 0.0000000 0.5000000), wk = 0.0040816 k( 242) = ( 0.4625000 0.0000000 0.5000000), wk = 0.0040816 k( 243) = ( 0.4750000 0.0000000 0.5000000), wk = 0.0040816 k( 244) = ( 0.4875000 0.0000000 0.5000000), wk = 0.0040816 k( 245) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0040816 Dense grid: 77857 G-vectors FFT dimensions: ( 36, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 262, 52) NL pseudopotentials 0.47 Mb ( 131, 236) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1086) G-vector shells 0.01 Mb ( 1013) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.83 Mb ( 262, 208) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.37 Mb ( 236, 2, 52) The potential is recalculated from file : ./ZrTe3.save/charge-density.dat Starting wfc are 84 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.4 secs Computing kpt #: 2 total cpu time spent up to now is 3.5 secs Computing kpt #: 3 total cpu time spent up to now is 4.5 secs Computing kpt #: 4 total cpu time spent up to now is 5.4 secs Computing kpt #: 5 total cpu time spent up to now is 6.5 secs Computing kpt #: 6 total cpu time spent up to now is 7.5 secs Computing kpt #: 7 total cpu time spent up to now is 8.5 secs Computing kpt #: 8 total cpu time spent up to now is 9.5 secs Computing kpt #: 9 total cpu time spent up to now is 10.6 secs Computing kpt #: 10 total cpu time spent up to now is 11.6 secs Computing kpt #: 11 total cpu time spent up to now is 12.5 secs Computing kpt #: 12 total cpu time spent up to now is 13.5 secs Computing kpt #: 13 total cpu time spent up to now is 15.0 secs Computing kpt #: 14 total cpu time spent up to now is 16.0 secs Computing kpt #: 15 total cpu time spent up to now is 17.3 secs Computing kpt #: 16 total cpu time spent up to now is 18.2 secs Computing kpt #: 17 total cpu time spent up to now is 19.2 secs Computing kpt #: 18 total cpu time spent up to now is 20.3 secs Computing kpt #: 19 total cpu time spent up to now is 21.3 secs Computing kpt #: 20 total cpu time spent up to now is 22.4 secs Computing kpt #: 21 total cpu time spent up to now is 23.4 secs Computing kpt #: 22 total cpu time spent up to now is 24.5 secs Computing kpt #: 23 total cpu time spent up to now is 25.6 secs Computing kpt #: 24 total cpu time spent up to now is 26.7 secs Computing kpt #: 25 total cpu time spent up to now is 27.8 secs Computing kpt #: 26 total cpu time spent up to now is 28.9 secs Computing kpt #: 27 total cpu time spent up to now is 30.0 secs Computing kpt #: 28 total cpu time spent up to now is 31.0 secs Computing kpt #: 29 total cpu time spent up to now is 31.9 secs Computing kpt #: 30 total cpu time spent up to now is 32.9 secs Computing kpt #: 31 total cpu time spent up to now is 33.9 secs Computing kpt #: 32 total cpu time spent up to now is 34.8 secs Computing kpt #: 33 total cpu time spent up to now is 35.8 secs Computing kpt #: 34 total cpu time spent up to now is 36.8 secs Computing kpt #: 35 total cpu time spent up to now is 37.7 secs Computing kpt #: 36 total cpu time spent up to now is 38.6 secs Computing kpt #: 37 total cpu time spent up to now is 39.5 secs Computing kpt #: 38 total cpu time spent up to now is 40.5 secs Computing kpt #: 39 total cpu time spent up to now is 41.4 secs Computing kpt #: 40 total cpu time spent up to now is 42.3 secs Computing kpt #: 41 total cpu time spent up to now is 43.3 secs Computing kpt #: 42 total cpu time spent up to now is 44.2 secs Computing kpt #: 43 total cpu time spent up to now is 45.2 secs Computing kpt #: 44 total cpu time spent up to now is 46.1 secs Computing kpt #: 45 total cpu time spent up to now is 47.1 secs Computing kpt #: 46 total cpu time spent up to now is 48.0 secs Computing kpt #: 47 total cpu time spent up to now is 48.9 secs Computing kpt #: 48 total cpu time spent up to now is 49.9 secs Computing kpt #: 49 total cpu time spent up to now is 50.8 secs Computing kpt #: 50 total cpu time spent up to now is 51.8 secs Computing kpt #: 51 total cpu time spent up to now is 52.7 secs Computing kpt #: 52 total cpu time spent up to now is 53.7 secs Computing kpt #: 53 total cpu time spent up to now is 54.7 secs Computing kpt #: 54 total cpu time spent up to now is 55.8 secs Computing kpt #: 55 total cpu time spent up to now is 57.0 secs Computing kpt #: 56 total cpu time spent up to now is 58.0 secs Computing kpt #: 57 total cpu time spent up to now is 59.4 secs Computing kpt #: 58 total cpu time spent up to now is 60.9 secs Computing kpt #: 59 total cpu time spent up to now is 62.4 secs Computing kpt #: 60 total cpu time spent up to now is 64.0 secs Computing kpt #: 61 total cpu time spent up to now is 65.7 secs Computing kpt #: 62 total cpu time spent up to now is 67.3 secs Computing kpt #: 63 total cpu time spent up to now is 69.0 secs Computing kpt #: 64 total cpu time spent up to now is 70.1 secs Computing kpt #: 65 total cpu time spent up to now is 71.3 secs Computing kpt #: 66 total cpu time spent up to now is 72.4 secs Computing kpt #: 67 total cpu time spent up to now is 73.5 secs Computing kpt #: 68 total cpu time spent up to now is 74.6 secs Computing kpt #: 69 total cpu time spent up to now is 75.7 secs Computing kpt #: 70 total cpu time spent up to now is 76.8 secs Computing kpt #: 71 total cpu time spent up to now is 77.9 secs Computing kpt #: 72 total cpu time spent up to now is 79.0 secs Computing kpt #: 73 total cpu time spent up to now is 80.1 secs Computing kpt #: 74 total cpu time spent up to now is 81.3 secs Computing kpt #: 75 total cpu time spent up to now is 82.4 secs Computing kpt #: 76 total cpu time spent up to now is 83.6 secs Computing kpt #: 77 total cpu time spent up to now is 84.7 secs Computing kpt #: 78 total cpu time spent up to now is 85.8 secs Computing kpt #: 79 total cpu time spent up to now is 87.0 secs Computing kpt #: 80 total cpu time spent up to now is 88.2 secs Computing kpt #: 81 total cpu time spent up to now is 89.5 secs Computing kpt #: 82 total cpu time spent up to now is 90.6 secs Computing kpt #: 83 total cpu time spent up to now is 91.8 secs Computing kpt #: 84 total cpu time spent up to now is 92.9 secs Computing kpt #: 85 total cpu time spent up to now is 93.9 secs Computing kpt #: 86 total cpu time spent up to now is 95.0 secs Computing kpt #: 87 total cpu time spent up to now is 96.1 secs Computing kpt #: 88 total cpu time spent up to now is 97.1 secs Computing kpt #: 89 total cpu time spent up to now is 98.2 secs Computing kpt #: 90 total cpu time spent up to now is 99.2 secs Computing kpt #: 91 total cpu time spent up to now is 100.2 secs Computing kpt #: 92 total cpu time spent up to now is 101.2 secs Computing kpt #: 93 total cpu time spent up to now is 102.2 secs Computing kpt #: 94 total cpu time spent up to now is 103.1 secs Computing kpt #: 95 total cpu time spent up to now is 104.1 secs Computing kpt #: 96 total cpu time spent up to now is 105.1 secs Computing kpt #: 97 total cpu time spent up to now is 106.1 secs Computing kpt #: 98 total cpu time spent up to now is 107.1 secs Computing kpt #: 99 total cpu time spent up to now is 108.1 secs Computing kpt #: 100 total cpu time spent up to now is 109.0 secs Computing kpt #: 101 total cpu time spent up to now is 110.0 secs Computing kpt #: 102 total cpu time spent up to now is 111.0 secs Computing kpt #: 103 total cpu time spent up to now is 112.0 secs Computing kpt #: 104 total cpu time spent up to now is 113.0 secs Computing kpt #: 105 total cpu time spent up to now is 114.0 secs Computing kpt #: 106 total cpu time spent up to now is 115.0 secs Computing kpt #: 107 total cpu time spent up to now is 115.9 secs Computing kpt #: 108 total cpu time spent up to now is 116.9 secs Computing kpt #: 109 total cpu time spent up to now is 117.9 secs Computing kpt #: 110 total cpu time spent up to now is 119.0 secs Computing kpt #: 111 total cpu time spent up to now is 120.0 secs Computing kpt #: 112 total cpu time spent up to now is 121.0 secs Computing kpt #: 113 total cpu time spent up to now is 122.2 secs Computing kpt #: 114 total cpu time spent up to now is 123.3 secs Computing kpt #: 115 total cpu time spent up to now is 124.4 secs Computing kpt #: 116 total cpu time spent up to now is 125.9 secs Computing kpt #: 117 total cpu time spent up to now is 127.5 secs Computing kpt #: 118 total cpu time spent up to now is 129.3 secs Computing kpt #: 119 total cpu time spent up to now is 130.5 secs Computing kpt #: 120 total cpu time spent up to now is 132.3 secs Computing kpt #: 121 total cpu time spent up to now is 133.9 secs Computing kpt #: 122 total cpu time spent up to now is 135.3 secs Computing kpt #: 123 total cpu time spent up to now is 137.3 secs Computing kpt #: 124 total cpu time spent up to now is 138.4 secs Computing kpt #: 125 total cpu time spent up to now is 140.0 secs Computing kpt #: 126 total cpu time spent up to now is 141.8 secs Computing kpt #: 127 total cpu time spent up to now is 143.4 secs Computing kpt #: 128 total cpu time spent up to now is 144.7 secs Computing kpt #: 129 total cpu time spent up to now is 146.2 secs Computing kpt #: 130 total cpu time spent up to now is 147.9 secs Computing kpt #: 131 total cpu time spent up to now is 149.1 secs Computing kpt #: 132 total cpu time spent up to now is 150.9 secs Computing kpt #: 133 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 153.6 secs Computing kpt #: 134 total cpu time spent up to now is 155.4 secs Computing kpt #: 135 total cpu time spent up to now is 156.6 secs Computing kpt #: 136 total cpu time spent up to now is 157.6 secs Computing kpt #: 137 total cpu time spent up to now is 159.3 secs Computing kpt #: 138 total cpu time spent up to now is 160.4 secs Computing kpt #: 139 total cpu time spent up to now is 161.6 secs Computing kpt #: 140 total cpu time spent up to now is 162.7 secs Computing kpt #: 141 total cpu time spent up to now is 163.8 secs Computing kpt #: 142 total cpu time spent up to now is 165.0 secs Computing kpt #: 143 total cpu time spent up to now is 166.4 secs Computing kpt #: 144 total cpu time spent up to now is 167.8 secs Computing kpt #: 145 total cpu time spent up to now is 169.3 secs Computing kpt #: 146 total cpu time spent up to now is 170.8 secs Computing kpt #: 147 total cpu time spent up to now is 172.4 secs Computing kpt #: 148 total cpu time spent up to now is 174.1 secs Computing kpt #: 149 total cpu time spent up to now is 175.6 secs Computing kpt #: 150 total cpu time spent up to now is 177.3 secs Computing kpt #: 151 total cpu time spent up to now is 178.9 secs Computing kpt #: 152 total cpu time spent up to now is 180.4 secs Computing kpt #: 153 total cpu time spent up to now is 181.9 secs Computing kpt #: 154 total cpu time spent up to now is 183.0 secs Computing kpt #: 155 total cpu time spent up to now is 184.3 secs Computing kpt #: 156 total cpu time spent up to now is 185.2 secs Computing kpt #: 157 total cpu time spent up to now is 186.3 secs Computing kpt #: 158 total cpu time spent up to now is 187.2 secs Computing kpt #: 159 total cpu time spent up to now is 188.3 secs Computing kpt #: 160 total cpu time spent up to now is 189.2 secs Computing kpt #: 161 total cpu time spent up to now is 190.2 secs Computing kpt #: 162 total cpu time spent up to now is 191.1 secs Computing kpt #: 163 total cpu time spent up to now is 192.1 secs Computing kpt #: 164 total cpu time spent up to now is 193.1 secs Computing kpt #: 165 total cpu time spent up to now is 194.1 secs Computing kpt #: 166 total cpu time spent up to now is 195.2 secs Computing kpt #: 167 total cpu time spent up to now is 196.3 secs Computing kpt #: 168 total cpu time spent up to now is 197.3 secs Computing kpt #: 169 total cpu time spent up to now is 198.4 secs Computing kpt #: 170 total cpu time spent up to now is 199.5 secs Computing kpt #: 171 total cpu time spent up to now is 200.6 secs Computing kpt #: 172 total cpu time spent up to now is 201.9 secs Computing kpt #: 173 total cpu time spent up to now is 203.1 secs Computing kpt #: 174 total cpu time spent up to now is 204.2 secs Computing kpt #: 175 total cpu time spent up to now is 205.4 secs Computing kpt #: 176 total cpu time spent up to now is 206.5 secs Computing kpt #: 177 total cpu time spent up to now is 207.6 secs Computing kpt #: 178 total cpu time spent up to now is 208.8 secs Computing kpt #: 179 total cpu time spent up to now is 209.9 secs Computing kpt #: 180 total cpu time spent up to now is 211.1 secs Computing kpt #: 181 total cpu time spent up to now is 212.3 secs Computing kpt #: 182 total cpu time spent up to now is 213.6 secs Computing kpt #: 183 total cpu time spent up to now is 214.8 secs Computing kpt #: 184 total cpu time spent up to now is 216.0 secs Computing kpt #: 185 total cpu time spent up to now is 217.3 secs Computing kpt #: 186 total cpu time spent up to now is 218.6 secs Computing kpt #: 187 total cpu time spent up to now is 219.9 secs Computing kpt #: 188 total cpu time spent up to now is 221.2 secs Computing kpt #: 189 total cpu time spent up to now is 222.6 secs Computing kpt #: 190 total cpu time spent up to now is 223.9 secs Computing kpt #: 191 total cpu time spent up to now is 225.2 secs Computing kpt #: 192 total cpu time spent up to now is 226.5 secs Computing kpt #: 193 total cpu time spent up to now is 227.8 secs Computing kpt #: 194 total cpu time spent up to now is 229.1 secs Computing kpt #: 195 total cpu time spent up to now is 230.4 secs Computing kpt #: 196 total cpu time spent up to now is 231.7 secs Computing kpt #: 197 total cpu time spent up to now is 233.0 secs Computing kpt #: 198 total cpu time spent up to now is 234.2 secs Computing kpt #: 199 total cpu time spent up to now is 235.4 secs Computing kpt #: 200 total cpu time spent up to now is 236.7 secs Computing kpt #: 201 total cpu time spent up to now is 237.9 secs Computing kpt #: 202 total cpu time spent up to now is 239.1 secs Computing kpt #: 203 total cpu time spent up to now is 240.4 secs Computing kpt #: 204 total cpu time spent up to now is 241.6 secs Computing kpt #: 205 total cpu time spent up to now is 242.6 secs Computing kpt #: 206 total cpu time spent up to now is 243.7 secs Computing kpt #: 207 total cpu time spent up to now is 244.7 secs Computing kpt #: 208 total cpu time spent up to now is 245.8 secs Computing kpt #: 209 total cpu time spent up to now is 246.7 secs Computing kpt #: 210 total cpu time spent up to now is 247.7 secs Computing kpt #: 211 total cpu time spent up to now is 248.7 secs Computing kpt #: 212 total cpu time spent up to now is 249.7 secs Computing kpt #: 213 total cpu time spent up to now is 250.7 secs Computing kpt #: 214 total cpu time spent up to now is 252.0 secs Computing kpt #: 215 total cpu time spent up to now is 253.1 secs Computing kpt #: 216 total cpu time spent up to now is 254.3 secs Computing kpt #: 217 total cpu time spent up to now is 255.4 secs Computing kpt #: 218 total cpu time spent up to now is 256.5 secs Computing kpt #: 219 total cpu time spent up to now is 257.6 secs Computing kpt #: 220 total cpu time spent up to now is 258.7 secs Computing kpt #: 221 total cpu time spent up to now is 259.8 secs Computing kpt #: 222 total cpu time spent up to now is 260.9 secs Computing kpt #: 223 total cpu time spent up to now is 262.0 secs Computing kpt #: 224 total cpu time spent up to now is 263.1 secs Computing kpt #: 225 total cpu time spent up to now is 264.2 secs Computing kpt #: 226 total cpu time spent up to now is 265.2 secs Computing kpt #: 227 total cpu time spent up to now is 266.3 secs Computing kpt #: 228 total cpu time spent up to now is 267.4 secs Computing kpt #: 229 total cpu time spent up to now is 268.5 secs Computing kpt #: 230 total cpu time spent up to now is 269.7 secs Computing kpt #: 231 total cpu time spent up to now is 270.8 secs Computing kpt #: 232 total cpu time spent up to now is 271.9 secs Computing kpt #: 233 total cpu time spent up to now is 273.0 secs Computing kpt #: 234 total cpu time spent up to now is 274.1 secs Computing kpt #: 235 total cpu time spent up to now is 275.2 secs Computing kpt #: 236 total cpu time spent up to now is 276.3 secs Computing kpt #: 237 total cpu time spent up to now is 277.4 secs Computing kpt #: 238 total cpu time spent up to now is 278.6 secs Computing kpt #: 239 total cpu time spent up to now is 279.7 secs Computing kpt #: 240 total cpu time spent up to now is 280.9 secs Computing kpt #: 241 total cpu time spent up to now is 282.2 secs Computing kpt #: 242 total cpu time spent up to now is 283.5 secs Computing kpt #: 243 total cpu time spent up to now is 284.9 secs Computing kpt #: 244 total cpu time spent up to now is 286.4 secs Computing kpt #: 245 total cpu time spent up to now is 287.7 secs ethr = 2.27E-08, avg # of iterations = 28.3 total cpu time spent up to now is 287.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 9733 PWs) bands (ev): -6.3404 -6.3404 -5.9119 -5.9119 -4.8413 -4.8413 -3.6834 -3.6834 -3.2504 -3.2504 -2.7315 -2.7315 0.9594 0.9594 0.9607 0.9607 2.2202 2.2202 2.3079 2.3079 2.5661 2.5661 3.8546 3.8546 4.1890 4.1890 4.3837 4.3837 5.1677 5.1677 5.2380 5.2380 5.5940 5.5940 5.9032 5.9032 6.2250 6.2250 6.4163 6.4163 6.9321 6.9321 7.1276 7.1276 7.1478 7.1478 7.6529 7.6529 8.3077 8.3077 8.5162 8.5162 k = 0.0000 0.0000 0.0119 ( 9741 PWs) bands (ev): -6.3397 -6.3397 -5.9131 -5.9131 -4.8405 -4.8405 -3.6841 -3.6841 -3.2489 -3.2489 -2.7326 -2.7326 0.9448 0.9448 0.9757 0.9757 2.1946 2.1946 2.3160 2.3160 2.5877 2.5877 3.8551 3.8551 4.1889 4.1889 4.3836 4.3836 5.1682 5.1682 5.2315 5.2315 5.5873 5.5873 5.9126 5.9126 6.2234 6.2234 6.4189 6.4189 6.9287 6.9287 7.0907 7.0907 7.1840 7.1840 7.6502 7.6502 8.3074 8.3074 8.5165 8.5165 k = 0.0000 0.0000 0.0238 ( 9743 PWs) bands (ev): -6.3378 -6.3378 -5.9169 -5.9169 -4.8380 -4.8380 -3.6862 -3.6862 -3.2441 -3.2441 -2.7359 -2.7359 0.9302 0.9302 0.9914 0.9914 2.1399 2.1399 2.3263 2.3263 2.6439 2.6439 3.8566 3.8566 4.1884 4.1884 4.3833 4.3833 5.1695 5.1695 5.2127 5.2127 5.5693 5.5693 5.9377 5.9377 6.2191 6.2191 6.4265 6.4265 6.9170 6.9170 7.0482 7.0482 7.2260 7.2260 7.6423 7.6423 8.3067 8.3067 8.5172 8.5172 k = 0.0000 0.0000 0.0357 ( 9744 PWs) bands (ev): -6.3345 -6.3345 -5.9230 -5.9230 -4.8341 -4.8341 -3.6894 -3.6894 -3.2364 -3.2364 -2.7415 -2.7415 0.9163 0.9163 1.0071 1.0071 2.0765 2.0765 2.3329 2.3329 2.7204 2.7204 3.8592 3.8592 4.1875 4.1875 4.3830 4.3830 5.1685 5.1685 5.1859 5.1859 5.5446 5.5446 5.9724 5.9724 6.2132 6.2132 6.4382 6.4382 6.8931 6.8931 7.0139 7.0139 7.2647 7.2647 7.6297 7.6297 8.3055 8.3055 8.5182 8.5182 k = 0.0000 0.0000 0.0477 ( 9734 PWs) bands (ev): -6.3299 -6.3299 -5.9313 -5.9313 -4.8288 -4.8288 -3.6937 -3.6937 -3.2258 -3.2258 -2.7492 -2.7492 0.9033 0.9033 1.0224 1.0224 2.0117 2.0117 2.3373 2.3373 2.8080 2.8080 3.8629 3.8629 4.1863 4.1863 4.3825 4.3825 5.1389 5.1389 5.1793 5.1793 5.5159 5.5159 6.0108 6.0108 6.2073 6.2073 6.4530 6.4530 6.8559 6.8559 6.9909 6.9909 7.2993 7.2993 7.6131 7.6131 8.3038 8.3038 8.5194 8.5194 k = 0.0000 0.0000 0.0596 ( 9735 PWs) bands (ev): -6.3241 -6.3241 -5.9416 -5.9416 -4.8224 -4.8224 -3.6987 -3.6987 -3.2128 -3.2128 -2.7589 -2.7589 0.8913 0.8913 1.0370 1.0370 1.9489 1.9489 2.3407 2.3407 2.9019 2.9019 3.8678 3.8678 4.1848 4.1848 4.3821 4.3821 5.0928 5.0928 5.1826 5.1826 5.4845 5.4845 6.0477 6.0477 6.2038 6.2038 6.4697 6.4697 6.8103 6.8103 6.9762 6.9762 7.3295 7.3295 7.5935 7.5935 8.3019 8.3019 8.5208 8.5208 k = 0.0000 0.0000 0.0715 ( 9736 PWs) bands (ev): -6.3172 -6.3172 -5.9536 -5.9536 -4.8152 -4.8152 -3.7043 -3.7043 -3.1975 -3.1975 -2.7706 -2.7706 0.8804 0.8804 1.0507 1.0507 1.8899 1.8899 2.3436 2.3436 2.9993 2.9993 3.8739 3.8739 4.1830 4.1830 4.3819 4.3819 5.0415 5.0415 5.1867 5.1867 5.4504 5.4504 6.0774 6.0774 6.2065 6.2065 6.4870 6.4870 6.7629 6.7629 6.9654 6.9654 7.3550 7.3550 7.5720 7.5720 8.2998 8.2998 8.5220 8.5220 k = 0.0000 0.0000 0.0834 ( 9737 PWs) bands (ev): -6.3092 -6.3092 -5.9670 -5.9670 -4.8075 -4.8075 -3.7101 -3.7101 -3.1802 -3.1802 -2.7842 -2.7842 0.8707 0.8707 1.0630 1.0630 1.8356 1.8356 2.3464 2.3464 3.0983 3.0983 3.8814 3.8814 4.1808 4.1808 4.3819 4.3819 4.9873 4.9873 5.1903 5.1903 5.4137 5.4137 6.0950 6.0950 6.2195 6.2195 6.5030 6.5030 6.7188 6.7188 6.9563 6.9563 7.3755 7.3755 7.5502 7.5502 8.2976 8.2976 8.5231 8.5231 k = 0.0000 0.0000 0.0953 ( 9731 PWs) bands (ev): -6.3003 -6.3003 -5.9814 -5.9814 -4.7995 -4.7995 -3.7160 -3.7160 -3.1613 -3.1613 -2.7995 -2.7995 0.8621 0.8621 1.0739 1.0739 1.7868 1.7868 2.3489 2.3489 3.1973 3.1973 3.8903 3.8903 4.1782 4.1782 4.3824 4.3824 4.9321 4.9321 5.1921 5.1921 5.3753 5.3753 6.1002 6.1002 6.2421 6.2421 6.5145 6.5145 6.6831 6.6831 6.9479 6.9479 7.3902 7.3902 7.5299 7.5299 8.2953 8.2953 8.5241 8.5241 k = 0.0000 0.0000 0.1072 ( 9737 PWs) bands (ev): -6.2906 -6.2906 -5.9966 -5.9966 -4.7916 -4.7916 -3.7217 -3.7217 -3.1411 -3.1411 -2.8163 -2.8163 0.8548 0.8548 1.0830 1.0830 1.7438 1.7438 2.3513 2.3513 3.2946 3.2946 3.9007 3.9007 4.1752 4.1752 4.3836 4.3836 4.8773 4.8773 5.1897 5.1897 5.3376 5.3376 6.0981 6.0981 6.2691 6.2691 6.5166 6.5166 6.6611 6.6611 6.9400 6.9400 7.3979 7.3979 7.5136 7.5136 8.2931 8.2931 8.5248 8.5248 k = 0.0000 0.0000 0.1192 ( 9743 PWs) bands (ev): -6.2803 -6.2803 -6.0121 -6.0121 -4.7840 -4.7840 -3.7270 -3.7270 -3.1198 -3.1198 -2.8345 -2.8345 0.8486 0.8486 1.0903 1.0903 1.7070 1.7070 2.3535 2.3535 3.3881 3.3881 3.9125 3.9125 4.1719 4.1719 4.3856 4.3856 4.8240 4.8240 5.1789 5.1789 5.3055 5.3055 6.0926 6.0926 6.2963 6.2963 6.5071 6.5071 6.6555 6.6555 6.9324 6.9324 7.3974 7.3974 7.5035 7.5035 8.2910 8.2910 8.5253 8.5253 k = 0.0000 0.0000 0.1311 ( 9735 PWs) bands (ev): -6.2697 -6.2697 -6.0273 -6.0273 -4.7772 -4.7772 -3.7318 -3.7318 -3.0977 -3.0977 -2.8538 -2.8538 0.8436 0.8436 1.0958 1.0958 1.6763 1.6763 2.3555 2.3555 3.4755 3.4755 3.9259 3.9259 4.1682 4.1682 4.3888 4.3888 4.7732 4.7732 5.1557 5.1557 5.2847 5.2847 6.0863 6.0863 6.3214 6.3214 6.4900 6.4900 6.6615 6.6615 6.9256 6.9256 7.3896 7.3896 7.4998 7.4998 8.2891 8.2891 8.5256 8.5256 k = 0.0000 0.0000 0.1430 ( 9728 PWs) bands (ev): -6.2593 -6.2593 -6.0417 -6.0417 -4.7712 -4.7712 -3.7359 -3.7359 -3.0752 -3.0752 -2.8739 -2.8739 0.8396 0.8396 1.0996 1.0996 1.6518 1.6518 2.3572 2.3572 3.5538 3.5538 3.9407 3.9407 4.1641 4.1641 4.3933 4.3933 4.7260 4.7260 5.1224 5.1224 5.2750 5.2750 6.0801 6.0801 6.3435 6.3435 6.4713 6.4713 6.6724 6.6724 6.9196 6.9196 7.3779 7.3779 7.5003 7.5003 8.2874 8.2874 8.5258 8.5258 k = 0.0000 0.0000 0.1549 ( 9728 PWs) bands (ev): -6.2498 -6.2498 -6.0546 -6.0546 -4.7663 -4.7663 -3.7392 -3.7392 -3.0529 -3.0529 -2.8944 -2.8944 0.8366 0.8366 1.1021 1.1021 1.6331 1.6331 2.3585 2.3585 3.6193 3.6193 3.9563 3.9563 4.1597 4.1597 4.3992 4.3992 4.6837 4.6837 5.0870 5.0870 5.2716 5.2716 6.0748 6.0748 6.3621 6.3621 6.4544 6.4544 6.6837 6.6837 6.9149 6.9149 7.3657 7.3657 7.5024 7.5024 8.2861 8.2861 8.5259 8.5259 k = 0.0000 0.0000 0.1668 ( 9734 PWs) bands (ev): -6.2418 -6.2418 -6.0650 -6.0650 -4.7627 -4.7627 -3.7416 -3.7416 -3.0316 -3.0316 -2.9144 -2.9144 0.8346 0.8346 1.1035 1.1035 1.6201 1.6201 2.3595 2.3595 3.6685 3.6685 3.9715 3.9715 4.1554 4.1554 4.4061 4.4061 4.6486 4.6486 5.0567 5.0567 5.2709 5.2709 6.0708 6.0708 6.3770 6.3770 6.4404 6.4404 6.6929 6.6929 6.9115 6.9115 7.3556 7.3556 7.5046 7.5046 8.2851 8.2851 8.5259 8.5259 k = 0.0000 0.0000 0.1787 ( 9722 PWs) bands (ev): -6.2364 -6.2364 -6.0719 -6.0719 -4.7605 -4.7605 -3.7431 -3.7431 -3.0137 -3.0137 -2.9315 -2.9315 0.8334 0.8334 1.1042 1.1042 1.6124 1.6124 2.3601 2.3601 3.6989 3.6989 3.9832 3.9832 4.1521 4.1521 4.4122 4.4122 4.6243 4.6243 5.0364 5.0364 5.2709 5.2709 6.0683 6.0683 6.3877 6.3877 6.4303 6.4303 6.6988 6.6988 6.9095 6.9095 7.3489 7.3489 7.5062 7.5062 8.2845 8.2845 8.5259 8.5259 k = 0.0000 0.0000 0.1907 ( 9722 PWs) bands (ev): -6.2345 -6.2345 -6.0743 -6.0743 -4.7597 -4.7597 -3.7436 -3.7436 -3.0057 -3.0057 -2.9392 -2.9392 0.8330 0.8330 1.1044 1.1044 1.6099 1.6099 2.3603 2.3603 3.7091 3.7091 3.9877 3.9877 4.1508 4.1508 4.4148 4.4148 4.6154 4.6154 5.0292 5.0292 5.2710 5.2710 6.0674 6.0674 6.3921 6.3921 6.4261 6.4261 6.7008 6.7008 6.9088 6.9088 7.3466 7.3466 7.5068 7.5068 8.2843 8.2843 8.5259 8.5259 k = 0.0000 0.0000 0.1907 ( 9722 PWs) bands (ev): -6.2345 -6.2345 -6.0743 -6.0743 -4.7597 -4.7597 -3.7436 -3.7436 -3.0057 -3.0057 -2.9392 -2.9392 0.8330 0.8330 1.1044 1.1044 1.6099 1.6099 2.3603 2.3603 3.7091 3.7091 3.9877 3.9877 4.1508 4.1508 4.4148 4.4148 4.6154 4.6154 5.0292 5.0292 5.2710 5.2710 6.0674 6.0674 6.3921 6.3921 6.4261 6.4261 6.7008 6.7008 6.9088 6.9088 7.3466 7.3466 7.5068 7.5068 8.2843 8.2843 8.5259 8.5259 k = 0.0000 0.0124 0.1907 ( 9725 PWs) bands (ev): -6.2332 -6.2332 -6.0731 -6.0731 -4.7591 -4.7591 -3.7459 -3.7459 -3.0145 -3.0145 -2.9387 -2.9387 0.8403 0.8403 1.1116 1.1116 1.6096 1.6096 2.3653 2.3653 3.7075 3.7075 3.9866 3.9866 4.1515 4.1515 4.4150 4.4150 4.6157 4.6157 5.0305 5.0305 5.2706 5.2706 6.0666 6.0666 6.3880 6.3880 6.4237 6.4237 6.6995 6.6995 6.9090 6.9090 7.3439 7.3439 7.5085 7.5085 8.2793 8.2793 8.5263 8.5263 k = 0.0000 0.0248 0.1907 ( 9724 PWs) bands (ev): -6.2295 -6.2295 -6.0695 -6.0695 -4.7575 -4.7575 -3.7529 -3.7529 -3.0380 -3.0380 -2.9398 -2.9398 0.8620 0.8620 1.1328 1.1328 1.6089 1.6089 2.3801 2.3801 3.7025 3.7025 3.9837 3.9837 4.1537 4.1537 4.4158 4.4158 4.6165 4.6165 5.0343 5.0343 5.2695 5.2695 6.0642 6.0642 6.3751 6.3751 6.4175 6.4175 6.6959 6.6959 6.9098 6.9098 7.3362 7.3362 7.5134 7.5134 8.2646 8.2646 8.5271 8.5271 k = 0.0000 0.0372 0.1907 ( 9727 PWs) bands (ev): -6.2233 -6.2233 -6.0634 -6.0634 -4.7548 -4.7548 -3.7644 -3.7644 -3.0723 -3.0723 -2.9457 -2.9457 0.8977 0.8977 1.1674 1.1674 1.6085 1.6085 2.4043 2.4043 3.6935 3.6935 3.9797 3.9797 4.1574 4.1574 4.4171 4.4171 4.6177 4.6177 5.0405 5.0405 5.2678 5.2678 6.0599 6.0599 6.3519 6.3519 6.4094 6.4094 6.6905 6.6905 6.9110 6.9110 7.3240 7.3240 7.5206 7.5206 8.2408 8.2408 8.5276 8.5276 k = 0.0000 0.0496 0.1907 ( 9721 PWs) bands (ev): -6.2147 -6.2147 -6.0549 -6.0549 -4.7511 -4.7511 -3.7804 -3.7804 -3.1152 -3.1152 -2.9576 -2.9576 0.9467 0.9467 1.2143 1.2143 1.6099 1.6099 2.4372 2.4372 3.6797 3.6797 3.9758 3.9758 4.1624 4.1624 4.4192 4.4192 4.6190 4.6190 5.0487 5.0487 5.2654 5.2654 6.0533 6.0533 6.3188 6.3188 6.4002 6.4002 6.6840 6.6840 6.9128 6.9128 7.3079 7.3079 7.5291 7.5291 8.2084 8.2084 8.5270 8.5270 k = 0.0000 0.0620 0.1907 ( 9729 PWs) bands (ev): -6.2036 -6.2036 -6.0441 -6.0441 -4.7466 -4.7466 -3.8008 -3.8008 -3.1650 -3.1650 -2.9757 -2.9757 1.0081 1.0081 1.2716 1.2716 1.6148 1.6148 2.4782 2.4782 3.6602 3.6602 3.9732 3.9732 4.1688 4.1688 4.4220 4.4220 4.6201 4.6201 5.0586 5.0586 5.2627 5.2627 6.0440 6.0440 6.2773 6.2773 6.3900 6.3900 6.6770 6.6770 6.9152 6.9152 7.2885 7.2885 7.5379 7.5379 8.1679 8.1679 8.5244 8.5244 k = 0.0000 0.0744 0.1907 ( 9726 PWs) bands (ev): -6.1901 -6.1901 -6.0309 -6.0309 -4.7414 -4.7414 -3.8251 -3.8251 -3.2208 -3.2208 -2.9994 -2.9994 1.0802 1.0802 1.3366 1.3366 1.6265 1.6265 2.5265 2.5265 3.6344 3.6344 3.9730 3.9730 4.1764 4.1764 4.4255 4.4255 4.6208 4.6208 5.0696 5.0696 5.2597 5.2597 6.0311 6.0311 6.2297 6.2297 6.3788 6.3788 6.6700 6.6700 6.9184 6.9184 7.2662 7.2662 7.5464 7.5464 8.1198 8.1198 8.5188 8.5188 k = 0.0000 0.0868 0.1907 ( 9731 PWs) bands (ev): -6.1742 -6.1742 -6.0154 -6.0154 -4.7357 -4.7357 -3.8533 -3.8533 -3.2813 -3.2813 -3.0280 -3.0280 1.1609 1.1609 1.4054 1.4054 1.6498 1.6498 2.5814 2.5814 3.6022 3.6022 3.9760 3.9760 4.1852 4.1852 4.4299 4.4299 4.6205 4.6205 5.0812 5.0812 5.2566 5.2566 6.0131 6.0131 6.1791 6.1791 6.3669 6.3669 6.6632 6.6632 6.9224 6.9224 7.2414 7.2414 7.5539 7.5539 8.0642 8.0642 8.5089 8.5089 k = 0.0000 0.0992 0.1907 ( 9732 PWs) bands (ev): -6.1559 -6.1559 -5.9976 -5.9976 -4.7299 -4.7299 -3.8847 -3.8847 -3.3458 -3.3458 -3.0608 -3.0608 1.2462 1.2462 1.4732 1.4732 1.6917 1.6917 2.6426 2.6426 3.5637 3.5637 3.9825 3.9825 4.1952 4.1952 4.4350 4.4350 4.6192 4.6192 5.0925 5.0925 5.2537 5.2537 5.9877 5.9877 6.1295 6.1295 6.3542 6.3542 6.6570 6.6570 6.9271 6.9271 7.2144 7.2144 7.5598 7.5598 8.0012 8.0012 8.4924 8.4924 k = 0.0000 0.1116 0.1907 ( 9730 PWs) bands (ev): -6.1354 -6.1354 -5.9777 -5.9777 -4.7242 -4.7242 -3.9189 -3.9189 -3.4132 -3.4132 -3.0970 -3.0970 1.3288 1.3288 1.5404 1.5404 1.7572 1.7572 2.7094 2.7094 3.5198 3.5198 3.9923 3.9923 4.2062 4.2062 4.4407 4.4407 4.6165 4.6165 5.1026 5.1026 5.2513 5.2513 5.9523 5.9523 6.0854 6.0854 6.3410 6.3410 6.6519 6.6519 6.9324 6.9324 7.1855 7.1855 7.5637 7.5637 7.9310 7.9310 8.4648 8.4648 k = 0.0000 0.1240 0.1907 ( 9733 PWs) bands (ev): -6.1126 -6.1126 -5.9557 -5.9557 -4.7191 -4.7191 -3.9552 -3.9552 -3.4827 -3.4827 -3.1357 -3.1357 1.3980 1.3980 1.6178 1.6178 1.8444 1.8444 2.7815 2.7815 3.4714 3.4714 4.0051 4.0051 4.2182 4.2182 4.4468 4.4468 4.6121 4.6121 5.1104 5.1104 5.2493 5.2493 5.9065 5.9065 6.0490 6.0490 6.3274 6.3274 6.6481 6.6481 6.9378 6.9378 7.1551 7.1551 7.5647 7.5647 7.8538 7.8538 8.4185 8.4185 k = 0.0000 0.1364 0.1907 ( 9725 PWs) bands (ev): -6.0876 -6.0876 -5.9317 -5.9317 -4.7153 -4.7153 -3.9929 -3.9929 -3.5535 -3.5535 -3.1764 -3.1764 1.4481 1.4481 1.7156 1.7156 1.9465 1.9465 2.8585 2.8585 3.4200 3.4200 4.0207 4.0207 4.2311 4.2311 4.4532 4.4532 4.6059 4.6059 5.1150 5.1150 5.2476 5.2476 5.8541 5.8541 6.0187 6.0187 6.3137 6.3137 6.6460 6.6460 6.9425 6.9425 7.1238 7.1238 7.5614 7.5614 7.7709 7.7709 8.3451 8.3451 k = 0.0000 0.1488 0.1907 ( 9729 PWs) bands (ev): -6.0606 -6.0606 -5.9059 -5.9059 -4.7133 -4.7133 -4.0312 -4.0312 -3.6245 -3.6245 -3.2184 -3.2184 1.4843 1.4843 1.8319 1.8319 2.0579 2.0579 2.9399 2.9399 3.3673 3.3673 4.0386 4.0386 4.2449 4.2449 4.4593 4.4593 4.5981 4.5981 5.1152 5.1152 5.2460 5.2460 5.8001 5.8001 5.9918 5.9918 6.3000 6.3000 6.6457 6.6457 6.9451 6.9451 7.0925 7.0925 7.5491 7.5491 7.6860 7.6860 8.2425 8.2425 k = 0.0000 0.1612 0.1907 ( 9726 PWs) bands (ev): -6.0316 -6.0316 -5.8784 -5.8784 -4.7140 -4.7140 -4.0690 -4.0690 -3.6948 -3.6948 -3.2611 -3.2611 1.5139 1.5139 1.9606 1.9606 2.1743 2.1743 3.0235 3.0235 3.3169 3.3169 4.0583 4.0583 4.2595 4.2595 4.4648 4.4648 4.5887 4.5887 5.1101 5.1101 5.2437 5.2437 5.7486 5.7486 5.9665 5.9665 6.2866 6.2866 6.6473 6.6473 6.9427 6.9427 7.0629 7.0629 7.5121 7.5121 7.6139 7.6139 8.1180 8.1180 k = 0.0000 0.1736 0.1907 ( 9730 PWs) bands (ev): -6.0007 -6.0007 -5.8493 -5.8493 -4.7182 -4.7182 -4.1058 -4.1058 -3.7633 -3.7633 -3.3043 -3.3043 1.5416 1.5416 2.0969 2.0969 2.2924 2.2924 3.1010 3.1010 3.2792 3.2792 4.0793 4.0793 4.2747 4.2747 4.4689 4.4689 4.5785 4.5785 5.0983 5.0983 5.2403 5.2403 5.7026 5.7026 5.9418 5.9418 6.2740 6.2740 6.6506 6.6506 6.9302 6.9302 7.0382 7.0382 7.4322 7.4322 7.5707 7.5707 7.9844 7.9844 k = 0.0000 0.1860 0.1907 ( 9730 PWs) bands (ev): -5.9680 -5.9680 -5.8191 -5.8191 -4.7267 -4.7267 -4.1412 -4.1412 -3.8283 -3.8283 -3.3474 -3.3474 1.5697 1.5697 2.2369 2.2369 2.4090 2.4090 3.1374 3.1374 3.2926 3.2926 4.1011 4.1011 4.2907 4.2907 4.4705 4.4705 4.5686 4.5686 5.0789 5.0789 5.2360 5.2360 5.6637 5.6637 5.9176 5.9176 6.2623 6.2623 6.6555 6.6555 6.9018 6.9018 7.0202 7.0202 7.3290 7.3290 7.5310 7.5310 7.8587 7.8587 k = 0.0000 0.1984 0.1907 ( 9718 PWs) bands (ev): -5.9339 -5.9339 -5.7879 -5.7879 -4.7400 -4.7400 -4.1757 -4.1757 -3.8880 -3.8880 -3.3901 -3.3901 1.5994 1.5994 2.3757 2.3757 2.5207 2.5207 3.1222 3.1222 3.3726 3.3726 4.1230 4.1230 4.3073 4.3073 4.4684 4.4684 4.5607 4.5607 5.0511 5.0511 5.2315 5.2315 5.6322 5.6322 5.8937 5.8937 6.2516 6.2516 6.6616 6.6616 6.8553 6.8553 7.0047 7.0047 7.2175 7.2175 7.4720 7.4720 7.7620 7.7620 k = 0.0000 0.2108 0.1907 ( 9724 PWs) bands (ev): -5.8985 -5.8985 -5.7563 -5.7563 -4.7581 -4.7581 -4.2105 -4.2105 -3.9396 -3.9396 -3.4321 -3.4321 1.6315 1.6315 2.5019 2.5019 2.6262 2.6262 3.1067 3.1067 3.4773 3.4773 4.1440 4.1440 4.3244 4.3244 4.4621 4.4621 4.5561 4.5561 5.0152 5.0152 5.2276 5.2276 5.6069 5.6069 5.8704 5.8704 6.2417 6.2417 6.6677 6.6677 6.7902 6.7902 6.9835 6.9835 7.1017 7.1017 7.3959 7.3959 7.7041 7.7041 k = 0.0000 0.2232 0.1907 ( 9723 PWs) bands (ev): -5.8620 -5.8620 -5.7247 -5.7247 -4.7805 -4.7805 -4.2478 -4.2478 -3.9805 -3.9805 -3.4730 -3.4730 1.6662 1.6662 2.5886 2.5886 2.7355 2.7355 3.1204 3.1204 3.5909 3.5909 4.1633 4.1633 4.3419 4.3419 4.4534 4.4534 4.5549 4.5549 4.9731 4.9731 5.2249 5.2249 5.5852 5.5852 5.8477 5.8477 6.2315 6.2315 6.6633 6.6633 6.7153 6.7153 6.9373 6.9373 6.9931 6.9931 7.3302 7.3302 7.6729 7.6729 k = 0.0000 0.2356 0.1907 ( 9734 PWs) bands (ev): -5.8249 -5.8249 -5.6938 -5.6938 -4.8061 -4.8061 -4.2892 -4.2892 -4.0089 -4.0089 -3.5125 -3.5125 1.7038 1.7038 2.6155 2.6155 2.8560 2.8560 3.1767 3.1767 3.7069 3.7069 4.1808 4.1808 4.3587 4.3587 4.4464 4.4464 4.5562 4.5562 4.9271 4.9271 5.2234 5.2234 5.5645 5.5645 5.8258 5.8258 6.2186 6.2186 6.5847 6.5847 6.6969 6.6969 6.8183 6.8183 6.9411 6.9411 7.2924 7.2924 7.6544 7.6544 k = 0.0000 0.2480 0.1907 ( 9742 PWs) bands (ev): -5.7875 -5.7875 -5.6646 -5.6646 -4.8333 -4.8333 -4.3345 -4.3345 -4.0251 -4.0251 -3.5500 -3.5500 1.7442 1.7442 2.5982 2.5982 2.9762 2.9762 3.2704 3.2704 3.8178 3.8178 4.1983 4.1983 4.3724 4.3724 4.4472 4.4472 4.5588 4.5588 4.8803 4.8803 5.2231 5.2231 5.5418 5.5418 5.8048 5.8048 6.1965 6.1965 6.4752 6.4752 6.6663 6.6663 6.7141 6.7141 6.9064 6.9064 7.2791 7.2791 7.6417 7.6417 k = 0.0000 0.2604 0.1907 ( 9738 PWs) bands (ev): -5.7506 -5.7506 -5.6380 -5.6380 -4.8600 -4.8600 -4.3822 -4.3822 -4.0313 -4.0313 -3.5849 -3.5849 1.7874 1.7874 2.5569 2.5569 3.0880 3.0880 3.3870 3.3870 3.9101 3.9101 4.2230 4.2230 4.3811 4.3811 4.4615 4.4615 4.5616 4.5616 4.8360 4.8360 5.2236 5.2236 5.5146 5.5146 5.7846 5.7846 6.1504 6.1504 6.3739 6.3739 6.5369 6.5369 6.7186 6.7186 6.8758 6.8758 7.2815 7.2815 7.6317 7.6317 k = 0.0000 0.2728 0.1907 ( 9736 PWs) bands (ev): -5.7151 -5.7151 -5.6153 -5.6153 -4.8841 -4.8841 -4.4298 -4.4298 -4.0304 -4.0304 -3.6166 -3.6166 1.8334 1.8334 2.5035 2.5035 3.1887 3.1887 3.5133 3.5133 3.9658 3.9658 4.2651 4.2651 4.3875 4.3875 4.4892 4.4892 4.5641 4.5641 4.7984 4.7984 5.2247 5.2247 5.4813 5.4813 5.7645 5.7645 6.0652 6.0652 6.2918 6.2918 6.4335 6.4335 6.7279 6.7279 6.8490 6.8490 7.2932 7.2932 7.6224 7.6224 k = 0.0000 0.2852 0.1907 ( 9750 PWs) bands (ev): -5.6821 -5.6821 -5.5973 -5.5973 -4.9034 -4.9034 -4.4752 -4.4752 -4.0251 -4.0251 -3.6438 -3.6438 1.8818 1.8818 2.4443 2.4443 3.2775 3.2775 3.6380 3.6380 3.9808 3.9808 4.3188 4.3188 4.3962 4.3962 4.5258 4.5258 4.5671 4.5671 4.7742 4.7742 5.2259 5.2259 5.4429 5.4429 5.7418 5.7418 5.9553 5.9553 6.2110 6.2110 6.3802 6.3802 6.7360 6.7360 6.8269 6.8269 7.3107 7.3107 7.6125 7.6125 k = 0.0000 0.2975 0.1907 ( 9760 PWs) bands (ev): -5.6542 -5.6542 -5.5842 -5.5842 -4.9161 -4.9161 -4.5161 -4.5161 -4.0182 -4.0182 -3.6654 -3.6654 1.9326 1.9326 2.3823 2.3823 3.3530 3.3530 3.7505 3.7505 3.9702 3.9702 4.3605 4.3605 4.4110 4.4110 4.5463 4.5463 4.5852 4.5852 4.7727 4.7727 5.2266 5.2266 5.4049 5.4049 5.7067 5.7067 5.8556 5.8556 6.1335 6.1335 6.3632 6.3632 6.7399 6.7399 6.8118 6.8118 7.3316 7.3316 7.6005 7.6005 k = 0.0000 0.3099 0.1907 ( 9752 PWs) bands (ev): -5.6356 -5.6356 -5.5735 -5.5735 -4.9209 -4.9209 -4.5507 -4.5507 -4.0121 -4.0121 -3.6798 -3.6798 1.9854 1.9854 2.3193 2.3193 3.4122 3.4122 3.8383 3.8383 3.9503 3.9503 4.3811 4.3811 4.4298 4.4298 4.5414 4.5414 4.6101 4.6101 4.7974 4.7974 5.2267 5.2267 5.3776 5.3776 5.6480 5.6480 5.7995 5.7995 6.0714 6.0714 6.3632 6.3632 6.7359 6.7359 6.8069 6.8069 7.3544 7.3544 7.5852 7.5852 k = 0.0000 0.3099 0.1907 ( 9752 PWs) bands (ev): -5.6356 -5.6356 -5.5735 -5.5735 -4.9209 -4.9209 -4.5507 -4.5507 -4.0121 -4.0121 -3.6798 -3.6798 1.9854 1.9854 2.3193 2.3193 3.4122 3.4122 3.8383 3.8383 3.9503 3.9503 4.3811 4.3811 4.4298 4.4298 4.5414 4.5414 4.6101 4.6101 4.7974 4.7974 5.2267 5.2267 5.3776 5.3776 5.6480 5.6480 5.7995 5.7995 6.0714 6.0714 6.3632 6.3632 6.7359 6.7359 6.8069 6.8069 7.3544 7.3544 7.5852 7.5852 k = 0.0000 0.3149 0.1795 ( 9753 PWs) bands (ev): -5.6360 -5.6360 -5.5637 -5.5637 -4.9185 -4.9185 -4.5715 -4.5715 -4.0094 -4.0094 -3.6768 -3.6768 2.0080 2.0080 2.2600 2.2600 3.4383 3.4383 3.8773 3.8773 3.9879 3.9879 4.3886 4.3886 4.4332 4.4332 4.5486 4.5486 4.6005 4.6005 4.8221 4.8221 5.2187 5.2187 5.3674 5.3674 5.6270 5.6270 5.7911 5.7911 6.0724 6.0724 6.3098 6.3098 6.7242 6.7242 6.7748 6.7748 7.3771 7.3771 7.5632 7.5632 k = 0.0000 0.3198 0.1684 ( 9750 PWs) bands (ev): -5.6366 -5.6366 -5.5562 -5.5562 -4.9158 -4.9158 -4.5879 -4.5879 -4.0073 -4.0073 -3.6745 -3.6745 2.0363 2.0363 2.2051 2.2051 3.4571 3.4571 3.9052 3.9052 4.0206 4.0206 4.3920 4.3920 4.4347 4.4347 4.5546 4.5546 4.5895 4.5895 4.8430 4.8430 5.2087 5.2087 5.3660 5.3660 5.6051 5.6051 5.7888 5.7888 6.0871 6.0871 6.2564 6.2564 6.7157 6.7157 6.7514 6.7514 7.3985 7.3985 7.5423 7.5423 k = 0.0000 0.3248 0.1572 ( 9751 PWs) bands (ev): -5.6370 -5.6370 -5.5516 -5.5516 -4.9136 -4.9136 -4.5984 -4.5984 -4.0060 -4.0060 -3.6731 -3.6731 2.0704 2.0704 2.1549 2.1549 3.4684 3.4684 3.9216 3.9216 4.0437 4.0437 4.3919 4.3919 4.4363 4.4363 4.5589 4.5589 4.5803 4.5803 4.8567 4.8567 5.2011 5.2011 5.3681 5.3681 5.5882 5.5882 5.7895 5.7895 6.1131 6.1131 6.2064 6.2064 6.7106 6.7106 6.7372 6.7372 7.4157 7.4157 7.5254 7.5254 k = 0.0000 0.3297 0.1461 ( 9746 PWs) bands (ev): -5.6371 -5.6371 -5.5501 -5.5501 -4.9128 -4.9128 -4.6020 -4.6020 -4.0055 -4.0055 -3.6726 -3.6726 2.1090 2.1090 2.1109 2.1109 3.4722 3.4722 3.9271 3.9271 4.0521 4.0521 4.3913 4.3913 4.4371 4.4371 4.5609 4.5609 4.5764 4.5764 4.8615 4.8615 5.1984 5.1984 5.3694 5.3694 5.5818 5.5818 5.7901 5.7901 6.1366 6.1366 6.1747 6.1747 6.7089 6.7089 6.7324 6.7324 7.4228 7.4228 7.5184 7.5184 k = 0.0000 0.3297 0.1461 ( 9746 PWs) bands (ev): -5.6371 -5.6371 -5.5501 -5.5501 -4.9128 -4.9128 -4.6020 -4.6020 -4.0055 -4.0055 -3.6726 -3.6726 2.1090 2.1090 2.1109 2.1109 3.4722 3.4722 3.9271 3.9271 4.0521 4.0521 4.3913 4.3913 4.4371 4.4371 4.5609 4.5609 4.5764 4.5764 4.8615 4.8615 5.1984 5.1984 5.3694 5.3694 5.5818 5.5818 5.7901 5.7901 6.1366 6.1366 6.1747 6.1747 6.7089 6.7089 6.7324 6.7324 7.4228 7.4228 7.5184 7.5184 k = 0.0125 0.3297 0.1461 ( 9748 PWs) bands (ev): -5.6364 -5.6364 -5.5494 -5.5494 -4.9119 -4.9119 -4.6012 -4.6012 -4.0051 -4.0051 -3.6724 -3.6724 2.1104 2.1104 2.1124 2.1124 3.4723 3.4723 3.9267 3.9267 4.0481 4.0481 4.3899 4.3899 4.4348 4.4348 4.5519 4.5519 4.5796 4.5796 4.8622 4.8622 5.1941 5.1941 5.3632 5.3632 5.5875 5.5875 5.7863 5.7863 6.1345 6.1345 6.1768 6.1768 6.6922 6.6922 6.7338 6.7338 7.4325 7.4325 7.5283 7.5283 k = 0.0250 0.3297 0.1461 ( 9750 PWs) bands (ev): -5.6342 -5.6342 -5.5476 -5.5476 -4.9091 -4.9091 -4.5989 -4.5989 -4.0037 -4.0037 -3.6717 -3.6717 2.1143 2.1143 2.1170 2.1170 3.4723 3.4723 3.9254 3.9254 4.0365 4.0365 4.3842 4.3842 4.4292 4.4292 4.5315 4.5315 4.5828 4.5828 4.8639 4.8639 5.1817 5.1817 5.3461 5.3461 5.6026 5.6026 5.7755 5.7755 6.1297 6.1297 6.1803 6.1803 6.6527 6.6527 6.7316 6.7316 7.4593 7.4593 7.5564 7.5564 k = 0.0375 0.3297 0.1461 ( 9746 PWs) bands (ev): -5.6306 -5.6306 -5.5444 -5.5444 -4.9044 -4.9044 -4.5951 -4.5951 -4.0014 -4.0014 -3.6706 -3.6706 2.1211 2.1211 2.1244 2.1244 3.4723 3.4723 3.9217 3.9217 4.0193 4.0193 4.3710 4.3710 4.4223 4.4223 4.5037 4.5037 4.5833 4.5833 4.8659 4.8659 5.1617 5.1617 5.3216 5.3216 5.6231 5.6231 5.7599 5.7599 6.1229 6.1229 6.1813 6.1813 6.5985 6.5985 6.7277 6.7277 7.4984 7.4984 7.5991 7.5991 k = 0.0500 0.3297 0.1461 ( 9762 PWs) bands (ev): -5.6256 -5.6256 -5.5401 -5.5401 -4.8978 -4.8978 -4.5898 -4.5898 -3.9982 -3.9982 -3.6691 -3.6691 2.1305 2.1305 2.1348 2.1348 3.4719 3.4719 3.9127 3.9127 4.0004 4.0004 4.3489 4.3489 4.4109 4.4109 4.4739 4.4739 4.5808 4.5808 4.8672 4.8672 5.1346 5.1346 5.2934 5.2934 5.6453 5.6453 5.7419 5.7419 6.1111 6.1111 6.1790 6.1790 6.5359 6.5359 6.7269 6.7269 7.5444 7.5444 7.6516 7.6516 k = 0.0625 0.3297 0.1461 ( 9750 PWs) bands (ev): -5.6192 -5.6192 -5.5346 -5.5346 -4.8895 -4.8895 -4.5830 -4.5830 -3.9941 -3.9941 -3.6671 -3.6671 2.1426 2.1426 2.1480 2.1480 3.4708 3.4708 3.8933 3.8933 3.9851 3.9851 4.3192 4.3192 4.3838 4.3838 4.4534 4.4534 4.5748 4.5748 4.8668 4.8668 5.0998 5.0998 5.2651 5.2651 5.6662 5.6662 5.7235 5.7235 6.0903 6.0903 6.1745 6.1745 6.4718 6.4718 6.7314 6.7314 7.5929 7.5929 7.7100 7.7100 k = 0.0750 0.3297 0.1461 ( 9738 PWs) bands (ev): -5.6114 -5.6114 -5.5278 -5.5278 -4.8792 -4.8792 -4.5746 -4.5746 -3.9891 -3.9891 -3.6649 -3.6649 2.1574 2.1574 2.1640 2.1640 3.4686 3.4686 3.8612 3.8612 3.9761 3.9761 4.2826 4.2826 4.3403 4.3403 4.4434 4.4434 4.5648 4.5648 4.8638 4.8638 5.0575 5.0575 5.2397 5.2397 5.6812 5.6812 5.7087 5.7087 6.0603 6.0603 6.1644 6.1644 6.4152 6.4152 6.7406 6.7406 7.6409 7.6409 7.7705 7.7705 k = 0.0875 0.3297 0.1461 ( 9730 PWs) bands (ev): -5.6023 -5.6023 -5.5199 -5.5199 -4.8672 -4.8672 -4.5649 -4.5649 -3.9833 -3.9833 -3.6622 -3.6622 2.1748 2.1748 2.1828 2.1828 3.4645 3.4645 3.8185 3.8185 3.9708 3.9708 4.2381 4.2381 4.2921 4.2921 4.4356 4.4356 4.5502 4.5502 4.8573 4.8573 5.0088 5.0088 5.2186 5.2186 5.6753 5.6753 5.7115 5.7115 6.0243 6.0243 6.1410 6.1410 6.3767 6.3767 6.7523 6.7523 7.6861 7.6861 7.8302 7.8302 k = 0.1000 0.3297 0.1461 ( 9738 PWs) bands (ev): -5.5919 -5.5919 -5.5109 -5.5109 -4.8534 -4.8534 -4.5537 -4.5537 -3.9767 -3.9767 -3.6593 -3.6593 2.1946 2.1946 2.2042 2.2042 3.4578 3.4578 3.7678 3.7678 3.9658 3.9658 4.1841 4.1841 4.2475 4.2475 4.4254 4.4254 4.5308 4.5308 4.8467 4.8467 4.9562 4.9562 5.2015 5.2015 5.6571 5.6571 5.7226 5.7226 5.9856 5.9856 6.1007 6.1007 6.3618 6.3618 6.7636 6.7636 7.7271 7.7271 7.8864 7.8864 k = 0.1125 0.3297 0.1461 ( 9740 PWs) bands (ev): -5.5803 -5.5803 -5.5009 -5.5009 -4.8379 -4.8379 -4.5410 -4.5410 -3.9694 -3.9694 -3.6561 -3.6561 2.2169 2.2169 2.2283 2.2283 3.4474 3.4474 3.7110 3.7110 3.9576 3.9576 4.1230 4.1230 4.2092 4.2092 4.4109 4.4109 4.5065 4.5065 4.8312 4.8312 4.9026 4.9026 5.1874 5.1874 5.6371 5.6371 5.7315 5.7315 5.9459 5.9459 6.0518 6.0518 6.3651 6.3651 6.7719 6.7719 7.7625 7.7625 7.9365 7.9365 k = 0.1250 0.3297 0.1461 ( 9740 PWs) bands (ev): -5.5675 -5.5675 -5.4898 -5.4898 -4.8207 -4.8207 -4.5271 -4.5271 -3.9613 -3.9613 -3.6527 -3.6527 2.2413 2.2413 2.2549 2.2549 3.4319 3.4319 3.6491 3.6491 3.9425 3.9425 4.0592 4.0592 4.1773 4.1773 4.3913 4.3913 4.4778 4.4778 4.8086 4.8086 4.8520 4.8520 5.1754 5.1754 5.6175 5.6175 5.7355 5.7355 5.9046 5.9046 6.0065 6.0065 6.3786 6.3786 6.7751 6.7751 7.7915 7.7915 7.9782 7.9782 k = 0.1375 0.3297 0.1461 ( 9726 PWs) bands (ev): -5.5535 -5.5535 -5.4777 -5.4777 -4.8018 -4.8018 -4.5117 -4.5117 -3.9526 -3.9526 -3.6492 -3.6492 2.2679 2.2679 2.2839 2.2839 3.4096 3.4096 3.5832 3.5832 3.9169 3.9169 3.9969 3.9969 4.1525 4.1525 4.3668 4.3668 4.4452 4.4452 4.7704 4.7704 4.8145 4.8145 5.1648 5.1648 5.5996 5.5996 5.7315 5.7315 5.8635 5.8635 5.9721 5.9721 6.3972 6.3972 6.7716 6.7716 7.8129 7.8129 8.0102 8.0102 k = 0.1500 0.3297 0.1461 ( 9732 PWs) bands (ev): -5.5385 -5.5385 -5.4648 -5.4648 -4.7812 -4.7812 -4.4951 -4.4951 -3.9433 -3.9433 -3.6456 -3.6456 2.2962 2.2962 2.3151 2.3151 3.3783 3.3783 3.5152 3.5152 3.8775 3.8775 3.9399 3.9399 4.1338 4.1338 4.3390 4.3390 4.4092 4.4092 4.7173 4.7173 4.7903 4.7903 5.1550 5.1550 5.5849 5.5849 5.7143 5.7143 5.8302 5.8302 5.9490 5.9490 6.4179 6.4179 6.7605 6.7605 7.8264 7.8264 8.0338 8.0338 k = 0.1625 0.3297 0.1461 ( 9730 PWs) bands (ev): -5.5226 -5.5226 -5.4509 -5.4509 -4.7591 -4.7591 -4.4773 -4.4773 -3.9334 -3.9334 -3.6420 -3.6420 2.3261 2.3261 2.3485 2.3485 3.3349 3.3349 3.4479 3.4479 3.8255 3.8255 3.8891 3.8891 4.1183 4.1183 4.3101 4.3101 4.3710 4.3710 4.6588 4.6588 4.7712 4.7712 5.1454 5.1454 5.5740 5.5740 5.6820 5.6820 5.8104 5.8104 5.9345 5.9345 6.4394 6.4394 6.7413 6.7413 7.8319 7.8319 8.0528 8.0528 k = 0.1750 0.3297 0.1461 ( 9732 PWs) bands (ev): -5.5057 -5.5057 -5.4363 -5.4363 -4.7355 -4.7355 -4.4583 -4.4583 -3.9231 -3.9231 -3.6384 -3.6384 2.3571 2.3571 2.3837 2.3837 3.2771 3.2771 3.3840 3.3840 3.7673 3.7673 3.8404 3.8404 4.1014 4.1014 4.2813 4.2813 4.3329 4.3329 4.5989 4.5989 4.7552 4.7552 5.1358 5.1358 5.5665 5.5665 5.6421 5.6421 5.7995 5.7995 5.9261 5.9261 6.4603 6.4603 6.7143 6.7143 7.8302 7.8302 8.0703 8.0703 k = 0.1875 0.3297 0.1461 ( 9728 PWs) bands (ev): -5.4880 -5.4880 -5.4211 -5.4211 -4.7104 -4.7104 -4.4381 -4.4381 -3.9123 -3.9123 -3.6349 -3.6349 2.3885 2.3885 2.4206 2.4206 3.2064 3.2064 3.3233 3.3233 3.7078 3.7078 3.7913 3.7913 4.0780 4.0780 4.2509 4.2509 4.2998 4.2998 4.5411 4.5411 4.7418 4.7418 5.1256 5.1256 5.5597 5.5597 5.6043 5.6043 5.7918 5.7918 5.9220 5.9220 6.4800 6.4800 6.6803 6.6803 7.8226 7.8226 8.0876 8.0876 k = 0.2000 0.3297 0.1461 ( 9718 PWs) bands (ev): -5.4696 -5.4696 -5.4051 -5.4051 -4.6840 -4.6840 -4.4169 -4.4169 -3.9013 -3.9013 -3.6317 -3.6317 2.4196 2.4196 2.4589 2.4589 3.1273 3.1273 3.2636 3.2636 3.6489 3.6489 3.7412 3.7412 4.0438 4.0438 4.2157 4.2157 4.2756 4.2756 4.4906 4.4906 4.7305 4.7305 5.1145 5.1145 5.5422 5.5422 5.5830 5.5830 5.7842 5.7842 5.9210 5.9210 6.4970 6.4970 6.6411 6.6411 7.8107 7.8107 8.1048 8.1048 k = 0.2125 0.3297 0.1461 ( 9720 PWs) bands (ev): -5.4506 -5.4506 -5.3887 -5.3887 -4.6562 -4.6562 -4.3947 -4.3947 -3.8900 -3.8900 -3.6288 -3.6288 2.4489 2.4489 2.4979 2.4979 3.0438 3.0438 3.2039 3.2039 3.5916 3.5916 3.6904 3.6904 3.9976 3.9976 4.1725 4.1725 4.2602 4.2602 4.4531 4.4531 4.7209 4.7209 5.1021 5.1021 5.5116 5.5116 5.5809 5.5809 5.7759 5.7759 5.9222 5.9222 6.5071 6.5071 6.6017 6.6017 7.7958 7.7958 8.1214 8.1214 k = 0.2250 0.3297 0.1461 ( 9724 PWs) bands (ev): -5.4310 -5.4310 -5.3718 -5.3718 -4.6273 -4.6273 -4.3716 -4.3716 -3.8786 -3.8786 -3.6263 -3.6263 2.4743 2.4743 2.5372 2.5372 2.9588 2.9588 3.1456 3.1456 3.5360 3.5360 3.6394 3.6394 3.9419 3.9419 4.1187 4.1187 4.2521 4.2521 4.4319 4.4319 4.7124 4.7124 5.0881 5.0881 5.4806 5.4806 5.5850 5.5850 5.7665 5.7665 5.9247 5.9247 6.4966 6.4966 6.5770 6.5770 7.7793 7.7793 8.1368 8.1368 k = 0.2375 0.3297 0.1461 ( 9712 PWs) bands (ev): -5.4111 -5.4111 -5.3546 -5.3546 -4.5971 -4.5971 -4.3477 -4.3477 -3.8671 -3.8671 -3.6242 -3.6242 2.4928 2.4928 2.5752 2.5752 2.8750 2.8750 3.0921 3.0921 3.4823 3.4823 3.5884 3.5884 3.8804 3.8804 4.0550 4.0550 4.2502 4.2502 4.4247 4.4247 4.7046 4.7046 5.0723 5.0723 5.4526 5.4526 5.5909 5.5909 5.7561 5.7561 5.9279 5.9279 6.4564 6.4564 6.5769 6.5769 7.7622 7.7622 8.1514 8.1514 k = 0.2500 0.3297 0.1461 ( 9716 PWs) bands (ev): -5.3908 -5.3908 -5.3371 -5.3371 -4.5659 -4.5659 -4.3231 -4.3231 -3.8556 -3.8556 -3.6228 -3.6228 2.5001 2.5001 2.6081 2.6081 2.7968 2.7968 3.0480 3.0480 3.4309 3.4309 3.5375 3.5375 3.8167 3.8167 3.9846 3.9846 4.2532 4.2532 4.4274 4.4274 4.6974 4.6974 5.0547 5.0547 5.4282 5.4282 5.5966 5.5966 5.7454 5.7454 5.9313 5.9313 6.4031 6.4031 6.5861 6.5861 7.7457 7.7457 8.1667 8.1667 k = 0.2625 0.3297 0.1461 ( 9722 PWs) bands (ev): -5.3704 -5.3704 -5.3195 -5.3195 -4.5338 -4.5338 -4.2978 -4.2978 -3.8444 -3.8444 -3.6220 -3.6220 2.4915 2.4915 2.6198 2.6198 2.7407 2.7407 3.0184 3.0184 3.3818 3.3818 3.4867 3.4867 3.7538 3.7538 3.9110 3.9110 4.2597 4.2597 4.4360 4.4360 4.6905 4.6905 5.0356 5.0356 5.4072 5.4072 5.6004 5.6004 5.7352 5.7352 5.9345 5.9345 6.3457 6.3457 6.5966 6.5966 7.7305 7.7305 8.1840 8.1840 k = 0.2750 0.3297 0.1461 ( 9720 PWs) bands (ev): -5.3499 -5.3499 -5.3018 -5.3018 -4.5008 -4.5008 -4.2720 -4.2720 -3.8334 -3.8334 -3.6219 -3.6219 2.4646 2.4646 2.5795 2.5795 2.7376 2.7376 3.0058 3.0058 3.3357 3.3357 3.4358 3.4358 3.6942 3.6942 3.8372 3.8372 4.2686 4.2686 4.4478 4.4478 4.6838 4.6838 5.0153 5.0153 5.3891 5.3891 5.6004 5.6004 5.7267 5.7267 5.9369 5.9369 6.2877 6.2877 6.6062 6.6062 7.7174 7.7174 8.2041 8.2041 k = 0.2875 0.3297 0.1461 ( 9720 PWs) bands (ev): -5.3295 -5.3295 -5.2843 -5.2843 -4.4671 -4.4671 -4.2458 -4.2458 -3.8227 -3.8227 -3.6228 -3.6228 2.4207 2.4207 2.5111 2.5111 2.7631 2.7631 3.0084 3.0084 3.2933 3.2933 3.3848 3.3848 3.6398 3.6398 3.7654 3.7654 4.2787 4.2787 4.4609 4.4609 4.6774 4.6774 4.9945 4.9945 5.3731 5.3731 5.5952 5.5952 5.7208 5.7208 5.9381 5.9381 6.2310 6.2310 6.6140 6.6140 7.7068 7.7068 8.2274 8.2274 k = 0.3000 0.3297 0.1461 ( 9710 PWs) bands (ev): -5.3092 -5.3092 -5.2669 -5.2669 -4.4327 -4.4327 -4.2194 -4.2194 -3.8125 -3.8125 -3.6245 -3.6245 2.3643 2.3643 2.4381 2.4381 2.7928 2.7928 3.0201 3.0201 3.2557 3.2557 3.3343 3.3343 3.5918 3.5918 3.6986 3.6986 4.2893 4.2893 4.4740 4.4740 4.6710 4.6710 4.9740 4.9740 5.3583 5.3583 5.5848 5.5848 5.7173 5.7173 5.9374 5.9374 6.1779 6.1779 6.6196 6.6196 7.6994 7.6994 8.2542 8.2542 k = 0.3125 0.3297 0.1461 ( 9708 PWs) bands (ev): -5.2893 -5.2893 -5.2499 -5.2499 -4.3978 -4.3978 -4.1928 -4.1928 -3.8030 -3.8030 -3.6273 -3.6273 2.3009 2.3009 2.3653 2.3653 2.8202 2.8202 3.0325 3.0325 3.2235 3.2235 3.2878 3.2878 3.5496 3.5496 3.6409 3.6409 4.2994 4.2994 4.4861 4.4861 4.6647 4.6647 4.9544 4.9544 5.3437 5.3437 5.5707 5.5707 5.7145 5.7145 5.9341 5.9341 6.1306 6.1306 6.6226 6.6226 7.6955 7.6955 8.2847 8.2847 k = 0.3250 0.3297 0.1461 ( 9716 PWs) bands (ev): -5.2699 -5.2699 -5.2333 -5.2333 -4.3626 -4.3626 -4.1662 -4.1662 -3.7941 -3.7941 -3.6312 -3.6312 2.2349 2.2349 2.2937 2.2937 2.8426 2.8426 3.0363 3.0363 3.1904 3.1904 3.2561 3.2561 3.5104 3.5104 3.5987 3.5987 4.3085 4.3085 4.4963 4.4963 4.6582 4.6582 4.9365 4.9365 5.3280 5.3280 5.5553 5.5553 5.7096 5.7096 5.9269 5.9269 6.0924 6.0924 6.6226 6.6226 7.6954 7.6954 8.3189 8.3189 k = 0.3375 0.3297 0.1461 ( 9720 PWs) bands (ev): -5.2510 -5.2510 -5.2172 -5.2172 -4.3272 -4.3272 -4.1398 -4.1398 -3.7860 -3.7860 -3.6363 -3.6363 2.1691 2.1691 2.2239 2.2239 2.8584 2.8584 3.0270 3.0270 3.1477 3.1477 3.2471 3.2471 3.4752 3.4752 3.5766 3.5766 4.3160 4.3160 4.5041 4.5041 4.6513 4.6513 4.9208 4.9208 5.3102 5.3102 5.5409 5.5409 5.6999 5.6999 5.9153 5.9153 6.0659 6.0659 6.6196 6.6196 7.6994 7.6994 8.3568 8.3568 k = 0.3500 0.3297 0.1461 ( 9716 PWs) bands (ev): -5.2328 -5.2328 -5.2019 -5.2019 -4.2917 -4.2917 -4.1138 -4.1138 -3.7789 -3.7789 -3.6426 -3.6426 2.1053 2.1053 2.1566 2.1566 2.8665 2.8665 3.0076 3.0076 3.1008 3.1008 3.2440 3.2440 3.4542 3.4542 3.5727 3.5727 4.3214 4.3214 4.5093 4.5093 4.6435 4.6435 4.9074 4.9074 5.2897 5.2897 5.5296 5.5296 5.6833 5.6833 5.9004 5.9004 6.0518 6.0518 6.6133 6.6133 7.7075 7.7075 8.3981 8.3981 k = 0.3625 0.3297 0.1461 ( 9712 PWs) bands (ev): -5.2155 -5.2155 -5.1873 -5.1873 -4.2563 -4.2563 -4.0882 -4.0882 -3.7727 -3.7727 -3.6501 -3.6501 2.0446 2.0446 2.0924 2.0924 2.8666 2.8666 2.9828 2.9828 3.0559 3.0559 3.2283 3.2283 3.4584 3.4584 3.5834 3.5834 4.3243 4.3243 4.5118 4.5118 4.6345 4.6345 4.8958 4.8958 5.2666 5.2666 5.5225 5.5225 5.6591 5.6591 5.8846 5.8846 6.0484 6.0484 6.6035 6.6035 7.7199 7.7199 8.4420 8.4420 k = 0.3750 0.3297 0.1461 ( 9702 PWs) bands (ev): -5.1991 -5.1991 -5.1736 -5.1736 -4.2211 -4.2211 -4.0635 -4.0635 -3.7677 -3.7677 -3.6588 -3.6588 1.9878 1.9878 2.0318 2.0318 2.8592 2.8592 2.9545 2.9545 3.0170 3.0170 3.1983 3.1983 3.4857 3.4857 3.6056 3.6056 4.3247 4.3247 4.5119 4.5119 4.6246 4.6246 4.8846 4.8846 5.2425 5.2425 5.5198 5.5198 5.6285 5.6285 5.8694 5.8694 6.0531 6.0531 6.5902 6.5902 7.7365 7.7365 8.4866 8.4866 k = 0.3875 0.3297 0.1461 ( 9714 PWs) bands (ev): -5.1838 -5.1838 -5.1610 -5.1610 -4.1864 -4.1864 -4.0396 -4.0396 -3.7638 -3.7638 -3.6688 -3.6688 1.9354 1.9354 1.9754 1.9754 2.8458 2.8458 2.9227 2.9227 2.9869 2.9869 3.1614 3.1614 3.5263 3.5263 3.6368 3.6368 4.3226 4.3226 4.5093 4.5093 4.6141 4.6141 4.8717 4.8717 5.2198 5.2198 5.5207 5.5207 5.5944 5.5944 5.8547 5.8547 6.0642 6.0642 6.5736 6.5736 7.7572 7.7572 8.5165 8.5165 k = 0.4000 0.3297 0.1461 ( 9710 PWs) bands (ev): -5.1696 -5.1696 -5.1495 -5.1495 -4.1523 -4.1523 -4.0171 -4.0171 -3.7610 -3.7610 -3.6800 -3.6800 1.8879 1.8879 1.9237 1.9237 2.8285 2.8285 2.8891 2.8891 2.9652 2.9652 3.1234 3.1234 3.5729 3.5729 3.6748 3.6748 4.3183 4.3183 4.5040 4.5040 4.6039 4.6039 4.8548 4.8548 5.2012 5.2012 5.5212 5.5212 5.5626 5.5626 5.8395 5.8395 6.0802 6.0802 6.5536 6.5536 7.7819 7.7819 8.4895 8.4895 k = 0.4125 0.3297 0.1461 ( 9702 PWs) bands (ev): -5.1567 -5.1567 -5.1392 -5.1392 -4.1191 -4.1191 -3.9961 -3.9961 -3.7595 -3.7595 -3.6921 -3.6921 1.8454 1.8454 1.8769 1.8769 2.8094 2.8094 2.8562 2.8562 2.9492 2.9492 3.0870 3.0870 3.6216 3.6216 3.7173 3.7173 4.3122 4.3122 4.4958 4.4958 4.5950 4.5950 4.8321 4.8321 5.1891 5.1891 5.5037 5.5037 5.5517 5.5517 5.8234 5.8234 6.1005 6.1005 6.5306 6.5306 7.8105 7.8105 8.4442 8.4442 k = 0.4250 0.3297 0.1461 ( 9700 PWs) bands (ev): -5.1452 -5.1452 -5.1303 -5.1303 -4.0870 -4.0870 -3.9770 -3.9770 -3.7591 -3.7591 -3.7049 -3.7049 1.8084 1.8084 1.8355 1.8355 2.7903 2.7903 2.8260 2.8260 2.9373 2.9373 3.0535 3.0535 3.6703 3.6703 3.7617 3.7617 4.3053 4.3053 4.4842 4.4842 4.5882 4.5882 4.8032 4.8032 5.1846 5.1846 5.4699 5.4699 5.5605 5.5605 5.8059 5.8059 6.1243 6.1243 6.5047 6.5047 7.8427 7.8427 8.3955 8.3955 k = 0.4375 0.3297 0.1461 ( 9692 PWs) bands (ev): -5.1351 -5.1351 -5.1227 -5.1227 -4.0563 -4.0563 -3.9605 -3.9605 -3.7597 -3.7597 -3.7182 -3.7182 1.7770 1.7770 1.7996 1.7996 2.7727 2.7727 2.7995 2.7995 2.9287 2.9287 3.0236 3.0236 3.7175 3.7175 3.8052 3.8052 4.2989 4.2989 4.4692 4.4692 4.5842 4.5842 4.7695 4.7695 5.1875 5.1875 5.4340 5.4340 5.5751 5.5751 5.7870 5.7870 6.1511 6.1511 6.4764 6.4764 7.8782 7.8782 8.3454 8.3454 k = 0.4500 0.3297 0.1461 ( 9684 PWs) bands (ev): -5.1266 -5.1266 -5.1167 -5.1167 -4.0275 -4.0275 -3.9471 -3.9471 -3.7611 -3.7611 -3.7312 -3.7312 1.7515 1.7515 1.7696 1.7696 2.7574 2.7574 2.7772 2.7772 2.9230 2.9230 2.9975 2.9975 3.7622 3.7622 3.8444 3.8444 4.2951 4.2951 4.4506 4.4506 4.5832 4.5832 4.7333 4.7333 5.1967 5.1967 5.3988 5.3988 5.5927 5.5927 5.7669 5.7669 6.1803 6.1803 6.4460 6.4460 7.9167 7.9167 8.2947 8.2947 k = 0.4625 0.3297 0.1461 ( 9690 PWs) bands (ev): -5.1196 -5.1196 -5.1122 -5.1122 -4.0011 -4.0011 -3.9378 -3.9378 -3.7630 -3.7630 -3.7433 -3.7433 1.7320 1.7320 1.7456 1.7456 2.7453 2.7453 2.7592 2.7592 2.9204 2.9204 2.9754 2.9754 3.8034 3.8034 3.8753 3.8753 4.2965 4.2965 4.4285 4.4285 4.5854 4.5854 4.6978 4.6978 5.2112 5.2112 5.3652 5.3652 5.6123 5.6123 5.7456 5.7456 6.2114 6.2114 6.4139 6.4139 7.9579 7.9579 8.2439 8.2439 k = 0.4750 0.3297 0.1461 ( 9706 PWs) bands (ev): -5.1142 -5.1142 -5.1093 -5.1093 -3.9777 -3.9777 -3.9337 -3.9337 -3.7647 -3.7647 -3.7533 -3.7533 1.7186 1.7186 1.7276 1.7276 2.7369 2.7369 2.7458 2.7458 2.9209 2.9209 2.9571 2.9571 3.8396 3.8396 3.8942 3.8942 4.3055 4.3055 4.4030 4.4030 4.5914 4.5914 4.6655 4.6655 5.2297 5.2297 5.3334 5.3334 5.6334 5.6334 5.7235 5.7235 6.2440 6.2440 6.3806 6.3806 8.0016 8.0016 8.1934 8.1934 k = 0.4875 0.3297 0.1461 ( 9712 PWs) bands (ev): -5.1104 -5.1104 -5.1080 -5.1080 -3.9583 -3.9583 -3.9356 -3.9356 -3.7655 -3.7655 -3.7605 -3.7605 1.7114 1.7114 1.7160 1.7160 2.7325 2.7325 2.7368 2.7368 2.9247 2.9247 2.9426 2.9426 3.8692 3.8692 3.8989 3.8989 4.3230 4.3230 4.3752 4.3752 4.6017 4.6017 4.6383 4.6383 5.2517 5.2517 5.3038 5.3038 5.6554 5.6554 5.7009 5.7009 6.2777 6.2777 6.3465 6.3465 8.0473 8.0473 8.1436 8.1436 k = 0.5000 0.3297 0.1461 ( 9712 PWs) bands (ev): -5.1084 -5.1084 -5.1084 -5.1084 -3.9439 -3.9439 -3.9439 -3.9439 -3.7644 -3.7644 -3.7644 -3.7644 1.7106 1.7106 1.7106 1.7106 2.7325 2.7325 2.7325 2.7325 2.9319 2.9319 2.9319 2.9319 3.8899 3.8899 3.8899 3.8899 4.3473 4.3473 4.3473 4.3473 4.6171 4.6171 4.6171 4.6171 5.2765 5.2765 5.2765 5.2765 5.6781 5.6781 5.6781 5.6781 6.3120 6.3120 6.3120 6.3120 8.0947 8.0947 8.0947 8.0947 k = 0.5000 0.3297 0.1461 ( 9712 PWs) bands (ev): -5.1084 -5.1084 -5.1084 -5.1084 -3.9439 -3.9439 -3.9439 -3.9439 -3.7644 -3.7644 -3.7644 -3.7644 1.7106 1.7106 1.7106 1.7106 2.7325 2.7325 2.7325 2.7325 2.9319 2.9319 2.9319 2.9319 3.8899 3.8899 3.8899 3.8899 4.3473 4.3473 4.3473 4.3473 4.6171 4.6171 4.6171 4.6171 5.2765 5.2765 5.2765 5.2765 5.6781 5.6781 5.6781 5.6781 6.3120 6.3120 6.3120 6.3120 8.0947 8.0947 8.0947 8.0947 k = 0.5000 0.3346 0.1349 ( 9708 PWs) bands (ev): -5.1090 -5.1090 -5.1087 -5.1087 -3.9434 -3.9434 -3.9429 -3.9429 -3.7645 -3.7645 -3.7644 -3.7644 1.7112 1.7112 1.7124 1.7124 2.7294 2.7294 2.7337 2.7337 2.9297 2.9297 2.9299 2.9299 3.8806 3.8806 3.8956 3.8956 4.3437 4.3437 4.3540 4.3540 4.6138 4.6138 4.6212 4.6212 5.2634 5.2634 5.2860 5.2860 5.6772 5.6772 5.6798 5.6798 6.3131 6.3131 6.3203 6.3203 8.0932 8.0932 8.0976 8.0976 k = 0.5000 0.3396 0.1238 ( 9708 PWs) bands (ev): -5.1106 -5.1106 -5.1100 -5.1100 -3.9414 -3.9414 -3.9403 -3.9403 -3.7646 -3.7646 -3.7644 -3.7644 1.7143 1.7143 1.7168 1.7168 2.7245 2.7245 2.7332 2.7332 2.9238 2.9238 2.9239 2.9239 3.8688 3.8688 3.8978 3.8978 4.3427 4.3427 4.3618 4.3618 4.6133 4.6133 4.6251 4.6251 5.2468 5.2468 5.2924 5.2924 5.6771 5.6771 5.6824 5.6824 6.3236 6.3236 6.3375 6.3375 8.0930 8.0930 8.1017 8.1017 k = 0.5000 0.3445 0.1127 ( 9710 PWs) bands (ev): -5.1132 -5.1132 -5.1122 -5.1122 -3.9378 -3.9378 -3.9362 -3.9362 -3.7648 -3.7648 -3.7645 -3.7645 1.7199 1.7199 1.7235 1.7235 2.7174 2.7174 2.7305 2.7305 2.9141 2.9141 2.9149 2.9149 3.8560 3.8560 3.8972 3.8972 4.3423 4.3423 4.3670 4.3670 4.6186 4.6186 4.6287 4.6287 5.2270 5.2270 5.2960 5.2960 5.6774 5.6774 5.6862 5.6862 6.3431 6.3431 6.3633 6.3633 8.0939 8.0939 8.1069 8.1069 k = 0.5000 0.3494 0.1015 ( 9716 PWs) bands (ev): -5.1166 -5.1166 -5.1154 -5.1154 -3.9327 -3.9327 -3.9306 -3.9306 -3.7650 -3.7650 -3.7646 -3.7646 1.7278 1.7278 1.7327 1.7327 2.7073 2.7073 2.7250 2.7250 2.9016 2.9016 2.9041 2.9041 3.8438 3.8438 3.8950 3.8950 4.3400 4.3400 4.3655 4.3655 4.6322 4.6322 4.6323 4.6323 5.2048 5.2048 5.2976 5.2976 5.6783 5.6783 5.6912 5.6912 6.3712 6.3712 6.3970 6.3970 8.0957 8.0957 8.1130 8.1130 k = 0.5000 0.3494 0.1015 ( 9716 PWs) bands (ev): -5.1166 -5.1166 -5.1154 -5.1154 -3.9327 -3.9327 -3.9306 -3.9306 -3.7650 -3.7650 -3.7646 -3.7646 1.7278 1.7278 1.7327 1.7327 2.7073 2.7073 2.7250 2.7250 2.9016 2.9016 2.9041 2.9041 3.8438 3.8438 3.8950 3.8950 4.3400 4.3400 4.3655 4.3655 4.6322 4.6322 4.6323 4.6323 5.2048 5.2048 5.2976 5.2976 5.6783 5.6783 5.6912 5.6912 6.3712 6.3712 6.3970 6.3970 8.0957 8.0957 8.1130 8.1130 k = 0.5000 0.3478 0.0893 ( 9716 PWs) bands (ev): -5.1154 -5.1154 -5.1142 -5.1142 -3.9344 -3.9344 -3.9324 -3.9324 -3.7652 -3.7652 -3.7648 -3.7648 1.7379 1.7379 1.7425 1.7425 2.7041 2.7041 2.7177 2.7177 2.8781 2.8781 2.8812 2.8812 3.8480 3.8480 3.9036 3.9036 4.3649 4.3649 4.3705 4.3705 4.6346 4.6346 4.6624 4.6624 5.1916 5.1916 5.2964 5.2964 5.6794 5.6794 5.6955 5.6955 6.3631 6.3631 6.3931 6.3931 8.0959 8.0959 8.1139 8.1139 k = 0.5000 0.3462 0.0772 ( 9714 PWs) bands (ev): -5.1142 -5.1142 -5.1132 -5.1132 -3.9358 -3.9358 -3.9341 -3.9341 -3.7654 -3.7654 -3.7651 -3.7651 1.7500 1.7500 1.7543 1.7543 2.6983 2.6983 2.7072 2.7072 2.8502 2.8502 2.8590 2.8590 3.8566 3.8566 3.9160 3.9160 4.3733 4.3733 4.3886 4.3886 4.6378 4.6378 4.6942 4.6942 5.1783 5.1783 5.2932 5.2932 5.6799 5.6799 5.6995 5.6995 6.3582 6.3582 6.3917 6.3917 8.0950 8.0950 8.1133 8.1133 k = 0.5000 0.3445 0.0650 ( 9708 PWs) bands (ev): -5.1132 -5.1132 -5.1122 -5.1122 -3.9371 -3.9371 -3.9355 -3.9355 -3.7657 -3.7657 -3.7654 -3.7654 1.7639 1.7639 1.7679 1.7679 2.6900 2.6900 2.6935 2.6935 2.8217 2.8217 2.8360 2.8360 3.8694 3.8694 3.9319 3.9319 4.3737 4.3737 4.4093 4.4093 4.6427 4.6427 4.7257 4.7257 5.1659 5.1659 5.2887 5.2887 5.6796 5.6796 5.7026 5.7026 6.3565 6.3565 6.3924 6.3924 8.0931 8.0931 8.1114 8.1114 k = 0.5000 0.3429 0.0528 ( 9706 PWs) bands (ev): -5.1122 -5.1122 -5.1114 -5.1114 -3.9383 -3.9383 -3.9368 -3.9368 -3.7659 -3.7659 -3.7657 -3.7657 1.7792 1.7792 1.7828 1.7828 2.6770 2.6770 2.6787 2.6787 2.7942 2.7942 2.8133 2.8133 3.8860 3.8860 3.9507 3.9507 4.3721 4.3721 4.4252 4.4252 4.6502 4.6502 4.7552 4.7552 5.1558 5.1558 5.2832 5.2832 5.6786 5.6786 5.7041 5.7041 6.3579 6.3579 6.3948 6.3948 8.0904 8.0904 8.1084 8.1084 k = 0.5000 0.3412 0.0406 ( 9704 PWs) bands (ev): -5.1114 -5.1114 -5.1106 -5.1106 -3.9392 -3.9392 -3.9380 -3.9380 -3.7662 -3.7662 -3.7660 -3.7660 1.7954 1.7954 1.7987 1.7987 2.6581 2.6581 2.6641 2.6641 2.7697 2.7697 2.7921 2.7921 3.9058 3.9058 3.9715 3.9715 4.3685 4.3685 4.4346 4.4346 4.6612 4.6612 4.7806 4.7806 5.1491 5.1491 5.2771 5.2771 5.6770 5.6770 5.7038 5.7038 6.3621 6.3621 6.3985 6.3985 8.0873 8.0873 8.1045 8.1045 k = 0.5000 0.3396 0.0285 ( 9706 PWs) bands (ev): -5.1106 -5.1106 -5.1100 -5.1100 -3.9400 -3.9400 -3.9389 -3.9389 -3.7664 -3.7664 -3.7663 -3.7663 1.8121 1.8121 1.8150 1.8150 2.6374 2.6374 2.6459 2.6459 2.7497 2.7497 2.7732 2.7732 3.9280 3.9280 3.9932 3.9932 4.3637 4.3637 4.4371 4.4371 4.6757 4.6757 4.8004 4.8004 5.1469 5.1469 5.2703 5.2703 5.6751 5.6751 5.7018 5.7018 6.3685 6.3685 6.4029 6.4029 8.0840 8.0840 8.0999 8.0999 k = 0.5000 0.3379 0.0163 ( 9710 PWs) bands (ev): -5.1100 -5.1100 -5.1095 -5.1095 -3.9407 -3.9407 -3.9398 -3.9398 -3.7667 -3.7667 -3.7665 -3.7665 1.8284 1.8284 1.8309 1.8309 2.6162 2.6162 2.6251 2.6251 2.7347 2.7347 2.7568 2.7568 3.9517 3.9517 4.0143 4.0143 4.3583 4.3583 4.4330 4.4330 4.6932 4.6932 4.8134 4.8134 5.1498 5.1498 5.2630 5.2630 5.6731 5.6731 5.6982 5.6982 6.3765 6.3765 6.4073 6.4073 8.0807 8.0807 8.0949 8.0949 k = 0.5000 0.3363 0.0041 ( 9706 PWs) bands (ev): -5.1095 -5.1095 -5.1090 -5.1090 -3.9412 -3.9412 -3.9405 -3.9405 -3.7668 -3.7668 -3.7667 -3.7667 1.8437 1.8437 1.8458 1.8458 2.5958 2.5958 2.6038 2.6038 2.7244 2.7244 2.7432 2.7432 3.9759 3.9759 4.0333 4.0333 4.3535 4.3535 4.4237 4.4237 4.7125 4.7125 4.8192 4.8192 5.1574 5.1574 5.2549 5.2549 5.6715 5.6715 5.6935 5.6935 6.3852 6.3852 6.4113 6.4113 8.0778 8.0778 8.0898 8.0898 k = 0.5000 0.3346-0.0081 ( 9702 PWs) bands (ev): -5.1091 -5.1091 -5.1087 -5.1087 -3.9416 -3.9416 -3.9410 -3.9410 -3.7670 -3.7670 -3.7669 -3.7669 1.8571 1.8571 1.8586 1.8586 2.5780 2.5780 2.5842 2.5842 2.7177 2.7177 2.7323 2.7323 3.9995 3.9995 4.0481 4.0481 4.3508 4.3508 4.4106 4.4106 4.7325 4.7325 4.8183 4.8183 5.1688 5.1688 5.2458 5.2458 5.6706 5.6706 5.6883 5.6883 6.3938 6.3938 6.4143 6.4143 8.0757 8.0757 8.0851 8.0851 k = 0.5000 0.3330-0.0202 ( 9700 PWs) bands (ev): -5.1087 -5.1087 -5.1085 -5.1085 -3.9418 -3.9418 -3.9415 -3.9415 -3.7671 -3.7671 -3.7670 -3.7670 1.8675 1.8675 1.8686 1.8686 2.5642 2.5642 2.5684 2.5684 2.7140 2.7140 2.7239 2.7239 4.0210 4.0210 4.0568 4.0568 4.3516 4.3516 4.3956 4.3956 4.7521 4.7521 4.8120 4.8120 5.1824 5.1824 5.2355 5.2355 5.6707 5.6707 5.6831 5.6831 6.4017 6.4017 6.4157 6.4157 8.0744 8.0744 8.0809 8.0809 k = 0.5000 0.3313-0.0324 ( 9700 PWs) bands (ev): -5.1085 -5.1085 -5.1084 -5.1084 -3.9419 -3.9419 -3.9417 -3.9417 -3.7672 -3.7672 -3.7671 -3.7671 1.8743 1.8743 1.8749 1.8749 2.5558 2.5558 2.5579 2.5579 2.7129 2.7129 2.7179 2.7179 4.0391 4.0391 4.0582 4.0582 4.3571 4.3571 4.3805 4.3805 4.7706 4.7706 4.8013 4.8013 5.1968 5.1968 5.2239 5.2239 5.6720 5.6720 5.6784 5.6784 6.4081 6.4081 6.4152 6.4152 8.0743 8.0743 8.0776 8.0776 k = 0.5000 0.3297-0.0446 ( 9708 PWs) bands (ev): -5.1084 -5.1084 -5.1084 -5.1084 -3.9419 -3.9419 -3.9419 -3.9419 -3.7672 -3.7672 -3.7672 -3.7672 1.8768 1.8768 1.8768 1.8768 2.5535 2.5535 2.5535 2.5535 2.7142 2.7142 2.7142 2.7142 4.0520 4.0520 4.0520 4.0520 4.3670 4.3670 4.3670 4.3670 4.7872 4.7872 4.7872 4.7872 5.2108 5.2108 5.2108 5.2108 5.6746 5.6746 5.6746 5.6746 6.4127 6.4127 6.4127 6.4127 8.0753 8.0753 8.0753 8.0753 k = 0.5000 0.3297-0.0446 ( 9708 PWs) bands (ev): -5.1084 -5.1084 -5.1084 -5.1084 -3.9419 -3.9419 -3.9419 -3.9419 -3.7672 -3.7672 -3.7672 -3.7672 1.8768 1.8768 1.8768 1.8768 2.5535 2.5535 2.5535 2.5535 2.7142 2.7142 2.7142 2.7142 4.0520 4.0520 4.0520 4.0520 4.3670 4.3670 4.3670 4.3670 4.7872 4.7872 4.7872 4.7872 5.2108 5.2108 5.2108 5.2108 5.6746 5.6746 5.6746 5.6746 6.4127 6.4127 6.4127 6.4127 8.0753 8.0753 8.0753 8.0753 k = 0.4875 0.3297-0.0446 ( 9704 PWs) bands (ev): -5.1102 -5.1102 -5.1083 -5.1083 -3.9542 -3.9542 -3.9361 -3.9361 -3.7691 -3.7691 -3.7618 -3.7618 1.8735 1.8735 1.8843 1.8843 2.5487 2.5487 2.5609 2.5609 2.7140 2.7140 2.7215 2.7215 4.0424 4.0424 4.0616 4.0616 4.3560 4.3560 4.3764 4.3764 4.7681 4.7681 4.8024 4.8024 5.2032 5.2032 5.2223 5.2223 5.6332 5.6332 5.7171 5.7171 6.3937 6.3937 6.4296 6.4296 8.0342 8.0342 8.1176 8.1176 k = 0.4750 0.3297-0.0446 ( 9704 PWs) bands (ev): -5.1137 -5.1137 -5.1099 -5.1099 -3.9724 -3.9724 -3.9367 -3.9367 -3.7684 -3.7684 -3.7531 -3.7531 1.8744 1.8744 1.8959 1.8959 2.5464 2.5464 2.5707 2.5707 2.7207 2.7207 2.7358 2.7358 4.0331 4.0331 4.0709 4.0709 4.3432 4.3432 4.3840 4.3840 4.7461 4.7461 4.8130 4.8130 5.1993 5.1993 5.2373 5.2373 5.5937 5.5937 5.7600 5.7600 6.3729 6.3729 6.4442 6.4442 7.9945 7.9945 8.1609 8.1609 k = 0.4625 0.3297-0.0446 ( 9708 PWs) bands (ev): -5.1187 -5.1187 -5.1132 -5.1132 -3.9951 -3.9951 -3.9429 -3.9429 -3.7660 -3.7660 -3.7420 -3.7420 1.8797 1.8797 1.9114 1.9114 2.5469 2.5469 2.5828 2.5828 2.7342 2.7342 2.7570 2.7570 4.0243 4.0243 4.0793 4.0793 4.3290 4.3290 4.3901 4.3901 4.7224 4.7224 4.8186 4.8186 5.1990 5.1990 5.2552 5.2552 5.5567 5.5567 5.8029 5.8029 6.3507 6.3507 6.4564 6.4564 7.9565 7.9565 8.2047 8.2047 k = 0.4500 0.3297-0.0446 ( 9720 PWs) bands (ev): -5.1253 -5.1253 -5.1181 -5.1181 -4.0215 -4.0215 -3.9535 -3.9535 -3.7630 -3.7630 -3.7295 -3.7295 1.8895 1.8895 1.9307 1.9307 2.5501 2.5501 2.5973 2.5973 2.7541 2.7541 2.7847 2.7847 4.0162 4.0162 4.0862 4.0862 4.3135 4.3135 4.3946 4.3946 4.6980 4.6980 4.8193 4.8193 5.2016 5.2016 5.2750 5.2750 5.5235 5.5235 5.8454 5.8454 6.3276 6.3276 6.4660 6.4660 7.9202 7.9202 8.2488 8.2488 k = 0.4375 0.3297-0.0446 ( 9704 PWs) bands (ev): -5.1334 -5.1334 -5.1248 -5.1248 -4.0506 -4.0506 -3.9673 -3.9673 -3.7601 -3.7601 -3.7168 -3.7168 1.9037 1.9037 1.9537 1.9537 2.5562 2.5562 2.6139 2.6139 2.7801 2.7801 2.8185 2.8185 4.0089 4.0089 4.0913 4.0913 4.2974 4.2974 4.3978 4.3978 4.6740 4.6740 4.8154 4.8154 5.2064 5.2064 5.2953 5.2953 5.4958 5.4958 5.8868 5.8868 6.3039 6.3039 6.4729 6.4729 7.8860 7.8860 8.2925 8.2925 k = 0.4250 0.3297-0.0446 ( 9704 PWs) bands (ev): -5.1429 -5.1429 -5.1331 -5.1331 -4.0817 -4.0817 -3.9836 -3.9836 -3.7578 -3.7578 -3.7046 -3.7046 1.9225 1.9225 1.9803 1.9803 2.5650 2.5650 2.6328 2.6328 2.8118 2.8118 2.8581 2.8581 4.0022 4.0022 4.0940 4.0940 4.2810 4.2810 4.3997 4.3997 4.6513 4.6513 4.8076 4.8076 5.2126 5.2126 5.3140 5.3140 5.4759 5.4759 5.9267 5.9267 6.2805 6.2805 6.4773 6.4773 7.8538 7.8538 8.3352 8.3352 k = 0.4125 0.3297-0.0446 ( 9692 PWs) bands (ev): -5.1537 -5.1537 -5.1429 -5.1429 -4.1144 -4.1144 -4.0016 -4.0016 -3.7564 -3.7564 -3.6933 -3.6933 1.9459 1.9459 2.0101 2.0101 2.5764 2.5764 2.6538 2.6538 2.8486 2.8486 2.9027 2.9027 3.9960 3.9960 4.0942 4.0942 4.2650 4.2650 4.4003 4.4003 4.6309 4.6309 4.7964 4.7964 5.2190 5.2190 5.3288 5.3288 5.4667 5.4667 5.9644 5.9644 6.2580 6.2580 6.4792 6.4792 7.8238 7.8238 8.3757 8.3757 k = 0.4000 0.3297-0.0446 ( 9704 PWs) bands (ev): -5.1658 -5.1658 -5.1543 -5.1543 -4.1483 -4.1483 -4.0210 -4.0210 -3.7562 -3.7562 -3.6834 -3.6834 1.9737 1.9737 2.0431 2.0431 2.5903 2.5903 2.6767 2.6767 2.8901 2.8901 2.9519 2.9519 3.9903 3.9903 4.0921 4.0921 4.2501 4.2501 4.3996 4.3996 4.6134 4.6134 4.7823 4.7823 5.2245 5.2245 5.3389 5.3389 5.4700 5.4700 5.9991 5.9991 6.2378 6.2378 6.4787 6.4787 7.7960 7.7960 8.4122 8.4122 k = 0.3875 0.3297-0.0446 ( 9708 PWs) bands (ev): -5.1790 -5.1790 -5.1671 -5.1671 -4.1831 -4.1831 -4.0415 -4.0415 -3.7572 -3.7572 -3.6749 -3.6749 2.0058 2.0058 2.0789 2.0789 2.6066 2.6066 2.7014 2.7014 2.9356 2.9356 3.0048 3.0048 3.9850 3.9850 4.0879 4.0879 4.2367 4.2367 4.3977 4.3977 4.5992 4.5992 4.7659 4.7659 5.2280 5.2280 5.3469 5.3469 5.4839 5.4839 6.0291 6.0291 6.2215 6.2215 6.4759 6.4759 7.7705 7.7705 8.4418 8.4418 k = 0.3750 0.3297-0.0446 ( 9700 PWs) bands (ev): -5.1932 -5.1932 -5.1812 -5.1812 -4.2185 -4.2185 -4.0626 -4.0626 -3.7595 -3.7595 -3.6680 -3.6680 2.0421 2.0421 2.1171 2.1171 2.6250 2.6250 2.7275 2.7275 2.9844 2.9844 3.0607 3.0607 3.9802 3.9802 4.0823 4.0823 4.2252 4.2252 4.3947 4.3947 4.5885 4.5885 4.7477 4.7477 5.2290 5.2290 5.3567 5.3567 5.5046 5.5046 6.0525 6.0525 6.2117 6.2117 6.4711 6.4711 7.7472 7.7472 8.4604 8.4604 k = 0.3625 0.3297-0.0446 ( 9710 PWs) bands (ev): -5.2084 -5.2084 -5.1966 -5.1966 -4.2543 -4.2543 -4.0843 -4.0843 -3.7632 -3.7632 -3.6627 -3.6627 2.0823 2.0823 2.1573 2.1573 2.6454 2.6454 2.7550 2.7550 3.0358 3.0358 3.1186 3.1186 3.9764 3.9764 4.0763 4.0763 4.2161 4.2161 4.3912 4.3912 4.5811 4.5811 4.7284 4.7284 5.2285 5.2285 5.3703 5.3703 5.5290 5.5290 6.0670 6.0670 6.2113 6.2113 6.4644 6.4644 7.7260 7.7260 8.4616 8.4616 k = 0.3500 0.3297-0.0446 ( 9708 PWs) bands (ev): -5.2245 -5.2245 -5.2130 -5.2130 -4.2902 -4.2902 -4.1063 -4.1063 -3.7680 -3.7680 -3.6591 -3.6591 2.1260 2.1260 2.1990 2.1990 2.6676 2.6676 2.7833 2.7833 3.0889 3.0889 3.1773 3.1773 3.9743 3.9743 4.0705 4.0705 4.2095 4.2095 4.3882 4.3882 4.5762 4.5762 4.7088 4.7088 5.2277 5.2277 5.3876 5.3876 5.5552 5.5552 6.0727 6.0727 6.2207 6.2207 6.4564 6.4564 7.7067 7.7067 8.4289 8.4289 k = 0.3375 0.3297-0.0446 ( 9722 PWs) bands (ev): -5.2413 -5.2413 -5.2304 -5.2304 -4.3262 -4.3262 -4.1285 -4.1285 -3.7741 -3.7741 -3.6569 -3.6569 2.1726 2.1726 2.2416 2.2416 2.6914 2.6914 2.8124 2.8124 3.1429 3.1429 3.2357 3.2357 3.9747 3.9747 4.0656 4.0656 4.2055 4.2055 4.3867 4.3867 4.5732 4.5732 4.6897 4.6897 5.2279 5.2279 5.4078 5.4078 5.5822 5.5822 6.0734 6.0734 6.2370 6.2370 6.4472 6.4472 7.6891 7.6891 8.3826 8.3826 k = 0.3250 0.3297-0.0446 ( 9718 PWs) bands (ev): -5.2587 -5.2587 -5.2487 -5.2487 -4.3620 -4.3620 -4.1508 -4.1508 -3.7814 -3.7814 -3.6563 -3.6563 2.2212 2.2212 2.2847 2.2847 2.7167 2.7167 2.8417 2.8417 3.1970 3.1970 3.2923 3.2923 3.9784 3.9784 4.0628 4.0628 4.2044 4.2044 4.3879 4.3879 4.5713 4.5713 4.6724 4.6724 5.2298 5.2298 5.4297 5.4297 5.6092 5.6092 6.0737 6.0737 6.2564 6.2564 6.4374 6.4374 7.6728 7.6728 8.3360 8.3360 k = 0.3125 0.3297-0.0446 ( 9714 PWs) bands (ev): -5.2767 -5.2767 -5.2676 -5.2676 -4.3974 -4.3974 -4.1729 -4.1729 -3.7896 -3.7896 -3.6571 -3.6571 2.2702 2.2702 2.3282 2.3282 2.7434 2.7434 2.8711 2.8711 3.2503 3.2503 3.3459 3.3459 3.9858 3.9858 4.0631 4.0631 4.2062 4.2062 4.3925 4.3925 4.5695 4.5695 4.6586 4.6586 5.2340 5.2340 5.4521 5.4521 5.6358 5.6358 6.0773 6.0773 6.2764 6.2764 6.4276 6.4276 7.6574 7.6574 8.2908 8.2908 k = 0.3000 0.3297-0.0446 ( 9718 PWs) bands (ev): -5.2952 -5.2952 -5.2870 -5.2870 -4.4323 -4.4323 -4.1949 -4.1949 -3.7988 -3.7988 -3.6591 -3.6591 2.3171 2.3171 2.3729 2.3729 2.7713 2.7713 2.9002 2.9002 3.3024 3.3024 3.3953 3.3953 3.9959 3.9959 4.0686 4.0686 4.2110 4.2110 4.4012 4.4012 4.5674 4.5674 4.6504 4.6504 5.2407 5.2407 5.4739 5.4739 5.6615 5.6615 6.0867 6.0867 6.2952 6.2952 6.4186 6.4186 7.6428 7.6428 8.2476 8.2476 k = 0.2875 0.3297-0.0446 ( 9714 PWs) bands (ev): -5.3141 -5.3141 -5.3066 -5.3066 -4.4667 -4.4667 -4.2166 -4.2166 -3.8088 -3.8088 -3.6623 -3.6623 2.3581 2.3581 2.4204 2.4204 2.8006 2.8006 2.9288 2.9288 3.3526 3.3526 3.4399 3.4399 4.0065 4.0065 4.0819 4.0819 4.2184 4.2184 4.4136 4.4136 4.5646 4.5646 4.6498 4.6498 5.2500 5.2500 5.4943 5.4943 5.6860 5.6860 6.1036 6.1036 6.3112 6.3112 6.4120 6.4120 7.6285 7.6285 8.2068 8.2068 k = 0.2750 0.3297-0.0446 ( 9718 PWs) bands (ev): -5.3335 -5.3335 -5.3264 -5.3264 -4.5003 -4.5003 -4.2379 -4.2379 -3.8194 -3.8194 -3.6666 -3.6666 2.3912 2.3912 2.4710 2.4710 2.8309 2.8309 2.9567 2.9567 3.4007 3.4007 3.4800 3.4800 4.0160 4.0160 4.1043 4.1043 4.2279 4.2279 4.4292 4.4292 4.5623 4.5623 4.6588 4.6588 5.2623 5.2623 5.5127 5.5127 5.7093 5.7093 6.1287 6.1287 6.3228 6.3228 6.4097 6.4097 7.6142 7.6142 8.1686 8.1686 k = 0.2625 0.3297-0.0446 ( 9708 PWs) bands (ev): -5.3532 -5.3532 -5.3459 -5.3459 -4.5330 -4.5330 -4.2588 -4.2588 -3.8306 -3.8306 -3.6717 -3.6717 2.4161 2.4161 2.5228 2.5228 2.8620 2.8620 2.9841 2.9841 3.4465 3.4465 3.5165 3.5165 4.0251 4.0251 4.1341 4.1341 4.2383 4.2383 4.4465 4.4465 4.5623 4.5623 4.6786 4.6786 5.2777 5.2777 5.5286 5.5286 5.7315 5.7315 6.1618 6.1618 6.3288 6.3288 6.4138 6.4138 7.6000 7.6000 8.1332 8.1332 k = 0.2500 0.3297-0.0446 ( 9712 PWs) bands (ev): -5.3732 -5.3732 -5.3651 -5.3651 -4.5648 -4.5648 -4.2792 -4.2792 -3.8423 -3.8423 -3.6776 -3.6776 2.4334 2.4334 2.5735 2.5735 2.8933 2.8933 3.0112 3.0112 3.4899 3.4899 3.5510 3.5510 4.0354 4.0354 4.1679 4.1679 4.2489 4.2489 4.4643 4.4643 4.5662 4.5662 4.7097 4.7097 5.2966 5.2966 5.5424 5.5424 5.7532 5.7532 6.2013 6.2013 6.3300 6.3300 6.4247 6.4247 7.5858 7.5858 8.1005 8.1005 k = 0.2375 0.3297-0.0446 ( 9704 PWs) bands (ev): -5.3933 -5.3933 -5.3840 -5.3840 -4.5955 -4.5955 -4.2990 -4.2990 -3.8542 -3.8542 -3.6841 -3.6841 2.4439 2.4439 2.6209 2.6209 2.9244 2.9244 3.0382 3.0382 3.5305 3.5305 3.5852 3.5852 4.0487 4.0487 4.2019 4.2019 4.2593 4.2593 4.4819 4.4819 4.5753 4.5753 4.7516 4.7516 5.3196 5.3196 5.5545 5.5545 5.7747 5.7747 6.2436 6.2436 6.3303 6.3303 6.4419 6.4419 7.5717 7.5717 8.0706 8.0706 k = 0.2250 0.3297-0.0446 ( 9704 PWs) bands (ev): -5.4133 -5.4133 -5.4024 -5.4024 -4.6250 -4.6250 -4.3181 -4.3181 -3.8664 -3.8664 -3.6912 -3.6912 2.4483 2.4483 2.6630 2.6630 2.9544 2.9544 3.0655 3.0655 3.5684 3.5684 3.6209 3.6209 4.0656 4.0656 4.2322 4.2322 4.2707 4.2707 4.4998 4.4998 4.5903 4.5903 4.8018 4.8018 5.3474 5.3474 5.5661 5.5661 5.7961 5.7961 6.2795 6.2795 6.3381 6.3381 6.4655 6.4655 7.5583 7.5583 8.0431 8.0431 k = 0.2125 0.3297-0.0446 ( 9708 PWs) bands (ev): -5.4331 -5.4331 -5.4203 -5.4203 -4.6534 -4.6534 -4.3365 -4.3365 -3.8785 -3.8785 -3.6986 -3.6986 2.4475 2.4475 2.6982 2.6982 2.9831 2.9831 3.0931 3.0931 3.6036 3.6036 3.6591 3.6591 4.0864 4.0864 4.2544 4.2544 4.2863 4.2863 4.5187 4.5187 4.6116 4.6116 4.8567 4.8567 5.3807 5.3807 5.5784 5.5784 5.8177 5.8177 6.2942 6.2942 6.3653 6.3653 6.4979 6.4979 7.5458 7.5458 8.0176 8.0176 k = 0.2000 0.3297-0.0446 ( 9710 PWs) bands (ev): -5.4524 -5.4524 -5.4376 -5.4376 -4.6804 -4.6804 -4.3542 -4.3542 -3.8907 -3.8907 -3.7062 -3.7062 2.4424 2.4424 2.7256 2.7256 3.0102 3.0102 3.1205 3.1205 3.6370 3.6370 3.7003 3.7003 4.1100 4.1100 4.2681 4.2681 4.3068 4.3068 4.5389 4.5389 4.6392 4.6392 4.9123 4.9123 5.4194 5.4194 5.5930 5.5930 5.8396 5.8396 6.2957 6.2957 6.4005 6.4005 6.5418 6.5418 7.5351 7.5351 7.9934 7.9935 k = 0.1875 0.3297-0.0446 ( 9724 PWs) bands (ev): -5.4712 -5.4712 -5.4544 -5.4544 -4.7061 -4.7061 -4.3711 -4.3711 -3.9026 -3.9026 -3.7140 -3.7140 2.4338 2.4338 2.7450 2.7450 3.0355 3.0355 3.1468 3.1468 3.6694 3.6694 3.7445 3.7445 4.1351 4.1351 4.2782 4.2782 4.3288 4.3288 4.5605 4.5605 4.6724 4.6724 4.9652 4.9652 5.4627 5.4627 5.6119 5.6119 5.8626 5.8626 6.2943 6.2943 6.4331 6.4331 6.5970 6.5970 7.5267 7.5267 7.9681 7.9681 k = 0.1750 0.3297-0.0446 ( 9726 PWs) bands (ev): -5.4893 -5.4893 -5.4705 -5.4705 -4.7304 -4.7304 -4.3871 -4.3871 -3.9143 -3.9143 -3.7218 -3.7218 2.4227 2.4227 2.7570 2.7570 3.0588 3.0588 3.1711 3.1711 3.7015 3.7015 3.7912 3.7912 4.1603 4.1603 4.2874 4.2874 4.3507 4.3507 4.5833 4.5833 4.7104 4.7104 5.0128 5.0128 5.5069 5.5069 5.6371 5.6371 5.8882 5.8882 6.2926 6.2926 6.4628 6.4628 6.6604 6.6604 7.5213 7.5213 7.9273 7.9273 k = 0.1625 0.3297-0.0446 ( 9732 PWs) bands (ev): -5.5067 -5.5067 -5.4858 -5.4858 -4.7532 -4.7532 -4.4022 -4.4022 -3.9256 -3.9256 -3.7295 -3.7295 2.4097 2.4097 2.7628 2.7628 3.0798 3.0798 3.1926 3.1926 3.7340 3.7340 3.8390 3.8390 4.1851 4.1851 4.2972 4.2972 4.3721 4.3721 4.6063 4.6063 4.7535 4.7535 5.0538 5.0538 5.5471 5.5471 5.6696 5.6696 5.9197 5.9197 6.2914 6.2914 6.4918 6.4918 6.7287 6.7287 7.5196 7.5196 7.8730 7.8730 k = 0.1500 0.3297-0.0446 ( 9744 PWs) bands (ev): -5.5231 -5.5231 -5.5003 -5.5003 -4.7745 -4.7745 -4.4163 -4.4163 -3.9365 -3.9365 -3.7371 -3.7371 2.3955 2.3955 2.7638 2.7638 3.0981 3.0981 3.2106 3.2106 3.7669 3.7669 3.8862 3.8862 4.2098 4.2098 4.3088 4.3088 4.3925 4.3925 4.6274 4.6274 4.8024 4.8024 5.0883 5.0883 5.5795 5.5795 5.7059 5.7059 5.9616 5.9616 6.2907 6.2907 6.5218 6.5218 6.7991 6.7991 7.5220 7.5220 7.8156 7.8156 k = 0.1375 0.3297-0.0446 ( 9750 PWs) bands (ev): -5.5385 -5.5385 -5.5139 -5.5139 -4.7943 -4.7943 -4.4295 -4.4295 -3.9468 -3.9468 -3.7443 -3.7443 2.3807 2.3807 2.7611 2.7611 3.1138 3.1138 3.2253 3.2253 3.8003 3.8003 3.9303 3.9303 4.2344 4.2344 4.3248 4.3248 4.4114 4.4114 4.6443 4.6443 4.8574 4.8574 5.1174 5.1174 5.6038 5.6038 5.7391 5.7391 6.0181 6.0181 6.2907 6.2907 6.5537 6.5537 6.8699 6.8699 7.5287 7.5287 7.7567 7.7567 k = 0.1250 0.3297-0.0446 ( 9756 PWs) bands (ev): -5.5529 -5.5529 -5.5266 -5.5266 -4.8124 -4.8124 -4.4417 -4.4417 -3.9564 -3.9564 -3.7512 -3.7512 2.3659 2.3659 2.7559 2.7559 3.1266 3.1266 3.2369 3.2369 3.8336 3.8336 3.9689 3.9689 4.2575 4.2575 4.3487 4.3487 4.4288 4.4288 4.6555 4.6555 4.9173 4.9173 5.1426 5.1426 5.6203 5.6203 5.7651 5.7651 6.0887 6.0887 6.2919 6.2919 6.5878 6.5878 6.9398 6.9398 7.5395 7.5395 7.6970 7.6970 k = 0.1125 0.3297-0.0446 ( 9756 PWs) bands (ev): -5.5661 -5.5661 -5.5382 -5.5382 -4.8289 -4.8289 -4.4528 -4.4528 -3.9654 -3.9654 -3.7577 -3.7577 2.3513 2.3513 2.7492 2.7492 3.1369 3.1369 3.2458 3.2458 3.8662 3.8662 4.0007 4.0007 4.2774 4.2774 4.3823 4.3823 4.4464 4.4464 4.6606 4.6606 4.9787 4.9787 5.1668 5.1668 5.6290 5.6290 5.7847 5.7847 6.1677 6.1677 6.2956 6.2956 6.6242 6.6242 7.0076 7.0076 7.5534 7.5534 7.6376 7.6376 k = 0.1000 0.3297-0.0446 ( 9750 PWs) bands (ev): -5.5781 -5.5781 -5.5488 -5.5488 -4.8437 -4.8437 -4.4628 -4.4628 -3.9736 -3.9736 -3.7636 -3.7636 2.3375 2.3375 2.7416 2.7416 3.1447 3.1447 3.2526 3.2526 3.8973 3.8973 4.0253 4.0253 4.2950 4.2950 4.4188 4.4188 4.4701 4.4701 4.6600 4.6600 5.0358 5.0358 5.1942 5.1942 5.6298 5.6298 5.8000 5.8000 6.2399 6.2399 6.3120 6.3120 6.6622 6.6622 7.0727 7.0727 7.5607 7.5607 7.5879 7.5879 k = 0.0875 0.3297-0.0446 ( 9750 PWs) bands (ev): -5.5889 -5.5889 -5.5582 -5.5582 -4.8569 -4.8569 -4.4717 -4.4717 -3.9809 -3.9809 -3.7690 -3.7690 2.3247 2.3247 2.7338 2.7338 3.1505 3.1505 3.2576 3.2576 3.9260 3.9260 4.0436 4.0436 4.3124 4.3124 4.4437 4.4437 4.5111 4.5111 4.6543 4.6543 5.0812 5.0812 5.2301 5.2301 5.6240 5.6240 5.8118 5.8118 6.2705 6.2705 6.3713 6.3713 6.7011 6.7011 7.1345 7.1345 7.5134 7.5134 7.5954 7.5954 k = 0.0750 0.3297-0.0446 ( 9766 PWs) bands (ev): -5.5983 -5.5983 -5.5665 -5.5665 -4.8683 -4.8683 -4.4794 -4.4794 -3.9874 -3.9874 -3.7738 -3.7738 2.3132 2.3132 2.7262 2.7262 3.1546 3.1546 3.2614 3.2614 3.9517 3.9517 4.0566 4.0566 4.3311 4.3311 4.4576 4.4576 4.5644 4.5644 4.6452 4.6452 5.1110 5.1110 5.2751 5.2751 5.6147 5.6147 5.8200 5.8200 6.2770 6.2770 6.4523 6.4523 6.7395 6.7395 7.1926 7.1926 7.4572 7.4572 7.6137 7.6137 k = 0.0625 0.3297-0.0446 ( 9760 PWs) bands (ev): -5.6063 -5.6063 -5.5736 -5.5736 -4.8780 -4.8780 -4.4860 -4.4860 -3.9929 -3.9929 -3.7779 -3.7779 2.3031 2.3031 2.7193 2.7193 3.1574 3.1574 3.2642 3.2642 3.9740 3.9740 4.0655 4.0655 4.3518 4.3518 4.4672 4.4672 4.6095 4.6095 4.6438 4.6438 5.1289 5.1289 5.3214 5.3214 5.6064 5.6064 5.8239 5.8239 6.2790 6.2790 6.5324 6.5324 6.7755 6.7755 7.2465 7.2465 7.4039 7.4039 7.6310 7.6310 k = 0.0500 0.3297-0.0446 ( 9758 PWs) bands (ev): -5.6129 -5.6129 -5.5794 -5.5794 -4.8860 -4.8860 -4.4915 -4.4915 -3.9975 -3.9975 -3.7814 -3.7814 2.2946 2.2946 2.7132 2.7132 3.1591 3.1591 3.2662 3.2662 3.9926 3.9926 4.0710 4.0710 4.3742 4.3742 4.4750 4.4750 4.6046 4.6046 4.6872 4.6872 5.1399 5.1399 5.3579 5.3579 5.6058 5.6058 5.8230 5.8230 6.2798 6.2798 6.6057 6.6057 6.8073 6.8073 7.2927 7.2927 7.3588 7.3588 7.6447 7.6447 k = 0.0375 0.3297-0.0446 ( 9756 PWs) bands (ev): -5.6181 -5.6181 -5.5839 -5.5839 -4.8922 -4.8922 -4.4957 -4.4957 -4.0011 -4.0011 -3.7841 -3.7841 2.2879 2.2879 2.7083 2.7083 3.1602 3.1602 3.2677 3.2677 4.0074 4.0074 4.0740 4.0740 4.3971 4.3971 4.4821 4.4821 4.5855 4.5855 4.7360 4.7360 5.1472 5.1472 5.3770 5.3770 5.6180 5.6180 5.8173 5.8173 6.2801 6.2801 6.6688 6.6688 6.8328 6.8328 7.2974 7.2974 7.3568 7.3568 7.6532 7.6532 k = 0.0250 0.3297-0.0446 ( 9762 PWs) bands (ev): -5.6218 -5.6218 -5.5872 -5.5872 -4.8966 -4.8966 -4.4988 -4.4988 -4.0037 -4.0037 -3.7860 -3.7860 2.2830 2.2830 2.7047 2.7047 3.1607 3.1607 3.2686 3.2686 4.0184 4.0184 4.0752 4.0752 4.4183 4.4183 4.4901 4.4901 4.5636 4.5636 4.7761 4.7761 5.1521 5.1521 5.3803 5.3803 5.6403 5.6403 5.8077 5.8077 6.2802 6.2802 6.7186 6.7186 6.8508 6.8508 7.2679 7.2679 7.3905 7.3905 7.6561 7.6561 k = 0.0125 0.3297-0.0446 ( 9770 PWs) bands (ev): -5.6241 -5.6241 -5.5892 -5.5892 -4.8993 -4.8993 -4.5006 -4.5006 -4.0053 -4.0053 -3.7872 -3.7872 2.2800 2.2800 2.7025 2.7025 3.1610 3.1610 3.2691 3.2691 4.0253 4.0253 4.0755 4.0755 4.4339 4.4339 4.5015 4.5015 4.5409 4.5409 4.8024 4.8024 5.1552 5.1552 5.3769 5.3769 5.6625 5.6625 5.7972 5.7972 6.2802 6.2802 6.7513 6.7513 6.8610 6.8610 7.2462 7.2462 7.4167 7.4167 7.6549 7.6549 k = 0.0000 0.3297-0.0446 ( 9780 PWs) bands (ev): -5.6248 -5.6248 -5.5898 -5.5898 -4.9002 -4.9002 -4.5012 -4.5012 -4.0058 -4.0058 -3.7876 -3.7876 2.2790 2.2790 2.7018 2.7018 3.1611 3.1611 3.2693 3.2693 4.0276 4.0276 4.0755 4.0755 4.4396 4.4396 4.5153 4.5153 4.5230 4.5230 4.8116 4.8116 5.1563 5.1563 5.3748 5.3748 5.6721 5.6721 5.7921 5.7921 6.2802 6.2802 6.7629 6.7629 6.8642 6.8642 7.2384 7.2384 7.4265 7.4265 7.6537 7.6537 k = 0.0000 0.3297-0.0446 ( 9780 PWs) bands (ev): -5.6248 -5.6248 -5.5898 -5.5898 -4.9002 -4.9002 -4.5012 -4.5012 -4.0058 -4.0058 -3.7876 -3.7876 2.2790 2.2790 2.7018 2.7018 3.1611 3.1611 3.2693 3.2693 4.0276 4.0276 4.0755 4.0755 4.4396 4.4396 4.5153 4.5153 4.5230 4.5230 4.8116 4.8116 5.1563 5.1563 5.3748 5.3748 5.6721 5.6721 5.7921 5.7921 6.2802 6.2802 6.7629 6.7629 6.8642 6.8642 7.2384 7.2384 7.4265 7.4265 7.6537 7.6537 k = 0.0000 0.3313-0.0324 ( 9780 PWs) bands (ev): -5.6245 -5.6245 -5.5900 -5.5900 -4.9007 -4.9007 -4.5015 -4.5015 -4.0062 -4.0062 -3.7862 -3.7862 2.2726 2.2726 2.6979 2.6979 3.1656 3.1656 3.2764 3.2764 4.0221 4.0221 4.0828 4.0828 4.4407 4.4407 4.5097 4.5097 4.5302 4.5302 4.8105 4.8105 5.1572 5.1572 5.3764 5.3764 5.6732 5.6732 5.7898 5.7898 6.2752 6.2752 6.7592 6.7592 6.8628 6.8628 7.2382 7.2382 7.4192 7.4192 7.6547 7.6548 k = 0.0000 0.3330-0.0202 ( 9774 PWs) bands (ev): -5.6236 -5.6236 -5.5905 -5.5905 -4.9023 -4.9023 -4.5023 -4.5023 -4.0072 -4.0072 -3.7822 -3.7822 2.2544 2.2544 2.6856 2.6856 3.1806 3.1806 3.2957 3.2957 4.0099 4.0099 4.1008 4.1008 4.4433 4.4433 4.5032 4.5032 4.5421 4.5421 4.8070 4.8070 5.1600 5.1600 5.3814 5.3814 5.6763 5.6763 5.7829 5.7829 6.2605 6.2605 6.7487 6.7487 6.8586 6.8586 7.2372 7.2372 7.3985 7.3985 7.6573 7.6573 k = 0.0000 0.3346-0.0081 ( 9767 PWs) bands (ev): -5.6221 -5.6221 -5.5913 -5.5913 -4.9047 -4.9047 -4.5038 -4.5038 -4.0085 -4.0085 -3.7758 -3.7758 2.2275 2.2275 2.6643 2.6643 3.2071 3.2071 3.3243 3.3243 3.9949 3.9949 4.1255 4.1255 4.4456 4.4456 4.4991 4.4991 4.5565 4.5565 4.8014 4.8014 5.1647 5.1647 5.3894 5.3894 5.6807 5.6807 5.7720 5.7720 6.2372 6.2372 6.7319 6.7319 6.8513 6.8513 7.2336 7.2336 7.3684 7.3684 7.6599 7.6599 k = 0.0000 0.3363 0.0041 ( 9762 PWs) bands (ev): -5.6202 -5.6202 -5.5922 -5.5922 -4.9078 -4.9078 -4.5060 -4.5060 -4.0101 -4.0101 -3.7675 -3.7675 2.1951 2.1951 2.6343 2.6343 3.2429 3.2429 3.3605 3.3605 3.9785 3.9785 4.1555 4.1555 4.4459 4.4459 4.4980 4.4980 4.5737 4.5737 4.7937 4.7937 5.1710 5.1710 5.4001 5.4001 5.6848 5.6848 5.7586 5.7586 6.2072 6.2072 6.7098 6.7098 6.8412 6.8412 7.2224 7.2224 7.3365 7.3365 7.6608 7.6608 k = 0.0000 0.3379 0.0163 ( 9756 PWs) bands (ev): -5.6181 -5.6181 -5.5933 -5.5933 -4.9113 -4.9113 -4.5090 -4.5090 -4.0115 -4.0115 -3.7576 -3.7576 2.1604 2.1604 2.5978 2.5978 3.2818 3.2818 3.4060 3.4060 3.9615 3.9615 4.1898 4.1898 4.4435 4.4435 4.4994 4.4994 4.5934 4.5934 4.7845 4.7845 5.1789 5.1789 5.4126 5.4126 5.6841 5.6841 5.7471 5.7471 6.1731 6.1731 6.6829 6.6829 6.8286 6.8286 7.1948 7.1948 7.3144 7.3144 7.6589 7.6589 k = 0.0000 0.3396 0.0285 ( 9760 PWs) bands (ev): -5.6163 -5.6163 -5.5940 -5.5940 -4.9148 -4.9148 -4.5129 -4.5129 -4.0126 -4.0126 -3.7467 -3.7467 2.1256 2.1256 2.5570 2.5570 3.3171 3.3171 3.4629 3.4629 3.9444 3.9444 4.2271 4.2271 4.4394 4.4394 4.5021 4.5021 4.6147 4.6147 4.7745 4.7745 5.1880 5.1880 5.4257 5.4257 5.6722 5.6722 5.7447 5.7447 6.1379 6.1379 6.6514 6.6514 6.8143 6.8143 7.1483 7.1483 7.3066 7.3066 7.6541 7.6541 k = 0.0000 0.3412 0.0406 ( 9744 PWs) bands (ev): -5.6155 -5.6155 -5.5938 -5.5938 -4.9180 -4.9180 -4.5177 -4.5177 -4.0132 -4.0132 -3.7352 -3.7352 2.0924 2.0924 2.5143 2.5143 3.3457 3.3457 3.5307 3.5307 3.9282 3.9282 4.2655 4.2655 4.4350 4.4350 4.5051 4.5051 4.6346 4.6346 4.7656 4.7656 5.1980 5.1980 5.4368 5.4368 5.6508 5.6508 5.7515 5.7515 6.1050 6.1050 6.6153 6.6153 6.7991 6.7991 7.0906 7.0906 7.3079 7.3079 7.6466 7.6466 k = 0.0000 0.3429 0.0528 ( 9754 PWs) bands (ev): -5.6165 -5.6165 -5.5921 -5.5921 -4.9207 -4.9207 -4.5233 -4.5233 -4.0134 -4.0134 -3.7235 -3.7235 2.0622 2.0622 2.4712 2.4712 3.3679 3.3679 3.6058 3.6058 3.9135 3.9135 4.3027 4.3027 4.4313 4.4313 4.5082 4.5082 4.6488 4.6488 4.7609 4.7609 5.2084 5.2084 5.4411 5.4411 5.6295 5.6295 5.7624 5.7624 6.0775 6.0775 6.5745 6.5745 6.7840 6.7840 7.0283 7.0283 7.3138 7.3138 7.6369 7.6369 k = 0.0000 0.3445 0.0650 ( 9759 PWs) bands (ev): -5.6193 -5.6193 -5.5887 -5.5887 -4.9226 -4.9226 -4.5295 -4.5295 -4.0132 -4.0132 -3.7118 -3.7118 2.0359 2.0359 2.4293 2.4293 3.3848 3.3848 3.6838 3.6838 3.9017 3.9017 4.3354 4.3354 4.4296 4.4296 4.5121 4.5121 4.6519 4.6519 4.7644 4.7644 5.2183 5.2183 5.4332 5.4332 5.6181 5.6181 5.7742 5.7742 6.0584 6.0584 6.5286 6.5286 6.7696 6.7696 6.9657 6.9657 7.3221 7.3221 7.6254 7.6254 k = 0.0000 0.3462 0.0772 ( 9750 PWs) bands (ev): -5.6237 -5.6237 -5.5842 -5.5842 -4.9233 -4.9233 -4.5363 -4.5363 -4.0129 -4.0129 -3.7005 -3.7005 2.0140 2.0140 2.3895 2.3895 3.3975 3.3975 3.7588 3.7588 3.8959 3.8959 4.3599 4.3599 4.4303 4.4303 4.5183 4.5183 4.6434 4.6434 4.7750 4.7750 5.2262 5.2262 5.4134 5.4134 5.6206 5.6206 5.7848 5.7848 6.0502 6.0502 6.4778 6.4778 6.7567 6.7567 6.9061 6.9061 7.3320 7.3320 7.6128 7.6128 k = 0.0000 0.3478 0.0893 ( 9754 PWs) bands (ev): -5.6292 -5.6292 -5.5791 -5.5791 -4.9228 -4.9228 -4.5435 -4.5435 -4.0124 -4.0124 -3.6897 -3.6897 1.9971 1.9971 2.3526 2.3526 3.4065 3.4065 3.8165 3.8165 3.9071 3.9071 4.3744 4.3744 4.4317 4.4317 4.5283 4.5283 4.6280 4.6280 4.7873 4.7873 5.2297 5.2297 5.3913 5.3913 5.6326 5.6326 5.7932 5.7932 6.0544 6.0544 6.4223 6.4223 6.7456 6.7456 6.8522 6.8522 7.3428 7.3428 7.5992 7.5992 k = 0.0000 0.3494 0.1015 ( 9752 PWs) bands (ev): -5.6356 -5.6356 -5.5735 -5.5735 -4.9209 -4.9209 -4.5507 -4.5507 -4.0121 -4.0121 -3.6798 -3.6798 1.9854 1.9854 2.3193 2.3193 3.4122 3.4122 3.8383 3.8383 3.9503 3.9503 4.3811 4.3811 4.4298 4.4298 4.5414 4.5414 4.6101 4.6101 4.7974 4.7974 5.2267 5.2267 5.3776 5.3776 5.6480 5.6480 5.7995 5.7995 6.0714 6.0714 6.3632 6.3632 6.7359 6.7359 6.8069 6.8069 7.3544 7.3544 7.5852 7.5852 k = 0.5000 0.3099 0.1907 ( 9716 PWs) bands (ev): -5.1166 -5.1166 -5.1154 -5.1154 -3.9327 -3.9327 -3.9306 -3.9306 -3.7650 -3.7650 -3.7646 -3.7646 1.7278 1.7278 1.7327 1.7327 2.7073 2.7073 2.7250 2.7250 2.9016 2.9016 2.9041 2.9041 3.8438 3.8438 3.8950 3.8950 4.3400 4.3400 4.3655 4.3655 4.6322 4.6322 4.6323 4.6323 5.2048 5.2048 5.2976 5.2976 5.6783 5.6783 5.6912 5.6912 6.3712 6.3712 6.3970 6.3970 8.0957 8.0957 8.1130 8.1130 k = 0.5000 0.2975 0.1907 ( 9712 PWs) bands (ev): -5.1292 -5.1292 -5.1272 -5.1272 -3.9143 -3.9143 -3.9110 -3.9110 -3.7647 -3.7647 -3.7639 -3.7639 1.7301 1.7301 1.7379 1.7379 2.6838 2.6838 2.7143 2.7143 2.9174 2.9174 2.9312 2.9312 3.8169 3.8169 3.8758 3.8758 4.2722 4.2722 4.3222 4.3222 4.6205 4.6205 4.6379 4.6379 5.1862 5.1862 5.2937 5.2937 5.6756 5.6756 5.6967 5.6967 6.4716 6.4716 6.4984 6.4984 8.0978 8.0978 8.1219 8.1219 k = 0.5000 0.2852 0.1907 ( 9714 PWs) bands (ev): -5.1466 -5.1466 -5.1441 -5.1441 -3.8885 -3.8885 -3.8843 -3.8843 -3.7632 -3.7632 -3.7621 -3.7621 1.7338 1.7338 1.7445 1.7445 2.6557 2.6557 2.6944 2.6944 2.9440 2.9440 2.9649 2.9649 3.7862 3.7862 3.8518 3.8518 4.1777 4.1777 4.2380 4.2380 4.6219 4.6219 4.6492 4.6492 5.1742 5.1742 5.2799 5.2799 5.6708 5.6708 5.7075 5.7075 6.6067 6.6067 6.6331 6.6331 8.0985 8.0985 8.1293 8.1293 k = 0.5000 0.2728 0.1907 ( 9718 PWs) bands (ev): -5.1682 -5.1682 -5.1651 -5.1651 -3.8583 -3.8583 -3.8536 -3.8536 -3.7586 -3.7586 -3.7566 -3.7566 1.7388 1.7388 1.7523 1.7523 2.6263 2.6263 2.6708 2.6708 2.9753 2.9753 3.0016 3.0016 3.7503 3.7503 3.8216 3.8216 4.0678 4.0678 4.1276 4.1276 4.6340 4.6340 4.6644 4.6644 5.1654 5.1654 5.2593 5.2593 5.6672 5.6672 5.7241 5.7241 6.7648 6.7648 6.7901 6.7901 8.0980 8.0980 8.1353 8.1353 k = 0.5000 0.2604 0.1907 ( 9722 PWs) bands (ev): -5.1929 -5.1929 -5.1895 -5.1895 -3.8302 -3.8302 -3.8261 -3.8261 -3.7451 -3.7451 -3.7415 -3.7415 1.7448 1.7448 1.7611 1.7611 2.5973 2.5973 2.6466 2.6466 3.0069 3.0069 3.0385 3.0385 3.7044 3.7044 3.7796 3.7796 3.9570 3.9570 4.0112 4.0112 4.6510 4.6510 4.6809 4.6809 5.1567 5.1567 5.2354 5.2354 5.6670 5.6670 5.7450 5.7450 6.9375 6.9375 6.9616 6.9616 8.0967 8.0967 8.1402 8.1402 k = 0.5000 0.2480 0.1907 ( 9720 PWs) bands (ev): -5.2201 -5.2201 -5.2163 -5.2163 -3.8131 -3.8131 -3.8102 -3.8102 -3.7149 -3.7149 -3.7091 -3.7091 1.7515 1.7515 1.7706 1.7706 2.5695 2.5695 2.6232 2.6232 3.0346 3.0346 3.0729 3.0729 3.6390 3.6390 3.7119 3.7119 3.8634 3.8634 3.9142 3.9142 4.6691 4.6691 4.6964 4.6964 5.1464 5.1464 5.2109 5.2109 5.6713 5.6713 5.7684 5.7684 7.1187 7.1187 7.1417 7.1417 8.0954 8.0954 8.1447 8.1447 k = 0.5000 0.2356 0.1907 ( 9720 PWs) bands (ev): -5.2488 -5.2488 -5.2449 -5.2449 -3.8071 -3.8071 -3.8049 -3.8049 -3.6688 -3.6688 -3.6615 -3.6615 1.7585 1.7585 1.7802 1.7802 2.5435 2.5435 2.6015 2.6015 3.0524 3.0524 3.1003 3.1003 3.5514 3.5514 3.6123 3.6123 3.7999 3.7999 3.8530 3.8530 4.6856 4.6856 4.7087 4.7087 5.1343 5.1343 5.1881 5.1881 5.6800 5.6800 5.7928 5.7928 7.3035 7.3035 7.3257 7.3257 8.0948 8.0948 8.1494 8.1494 k = 0.5000 0.2232 0.1907 ( 9718 PWs) bands (ev): -5.2784 -5.2784 -5.2744 -5.2744 -3.8065 -3.8065 -3.8045 -3.8045 -3.6132 -3.6132 -3.6049 -3.6049 1.7654 1.7654 1.7896 1.7896 2.5193 2.5193 2.5817 2.5817 3.0489 3.0489 3.1101 3.1101 3.4616 3.4616 3.5063 3.5063 3.7608 3.7608 3.8164 3.8164 4.6986 4.6986 4.7162 4.7162 5.1210 5.1210 5.1683 5.1683 5.6926 5.6926 5.8173 5.8173 7.4871 7.4871 7.5094 7.5094 8.0962 8.0962 8.1554 8.1554 k = 0.5000 0.2108 0.1907 ( 9712 PWs) bands (ev): -5.3083 -5.3083 -5.3043 -5.3043 -3.8083 -3.8083 -3.8064 -3.8064 -3.5518 -3.5518 -3.5430 -3.5430 1.7717 1.7717 1.7982 1.7982 2.4966 2.4966 2.5635 2.5635 3.0079 3.0079 3.0820 3.0820 3.3987 3.3987 3.4304 3.4304 3.7360 3.7360 3.7916 3.7916 4.7065 4.7065 4.7177 4.7177 5.1073 5.1073 5.1524 5.1524 5.7084 5.7084 5.8411 5.8411 7.6639 7.6639 7.6874 7.6874 8.1019 8.1019 8.1645 8.1645 k = 0.5000 0.1984 0.1907 ( 9722 PWs) bands (ev): -5.3381 -5.3381 -5.3341 -5.3341 -3.8113 -3.8113 -3.8095 -3.8095 -3.4867 -3.4867 -3.4774 -3.4774 1.7770 1.7770 1.8056 1.8056 2.4745 2.4745 2.5457 2.5457 2.9256 2.9256 3.0034 3.0034 3.3746 3.3746 3.4051 3.4051 3.7207 3.7207 3.7736 3.7736 4.7083 4.7083 4.7125 4.7125 5.0941 5.0941 5.1407 5.1407 5.7270 5.7270 5.8638 5.8638 7.8245 7.8245 7.8516 7.8516 8.1175 8.1175 8.1811 8.1811 k = 0.5000 0.1860 0.1907 ( 9734 PWs) bands (ev): -5.3673 -5.3673 -5.3634 -5.3634 -3.8151 -3.8151 -3.8133 -3.8133 -3.4189 -3.4189 -3.4093 -3.4093 1.7809 1.7809 1.8112 1.8112 2.4508 2.4508 2.5248 2.5248 2.8213 2.8213 2.8951 2.8951 3.3769 3.3769 3.4154 3.4154 3.7130 3.7130 3.7605 3.7605 4.7005 4.7005 4.7031 4.7031 5.0822 5.0822 5.1326 5.1326 5.7477 5.7477 5.8854 5.8854 7.9491 7.9491 7.9858 7.9858 8.1577 8.1577 8.2161 8.2161 k = 0.5000 0.1736 0.1907 ( 9738 PWs) bands (ev): -5.3956 -5.3956 -5.3919 -5.3919 -3.8192 -3.8192 -3.8174 -3.8174 -3.3494 -3.3494 -3.3396 -3.3396 1.7829 1.7829 1.8146 1.8146 2.4206 2.4206 2.4918 2.4918 2.7204 2.7204 2.7837 2.7837 3.3913 3.3913 3.4411 3.4411 3.7121 3.7121 3.7521 3.7521 4.6822 4.6822 4.6907 4.6907 5.0717 5.0717 5.1272 5.1272 5.7703 5.7703 5.9057 5.9057 8.0161 8.0161 8.0677 8.0677 8.2385 8.2385 8.2852 8.2852 k = 0.5000 0.1612 0.1907 ( 9732 PWs) bands (ev): -5.4227 -5.4227 -5.4192 -5.4192 -3.8236 -3.8236 -3.8218 -3.8218 -3.2790 -3.2790 -3.2691 -3.2691 1.7825 1.7825 1.8152 1.8152 2.3752 2.3752 2.4295 2.4295 2.6494 2.6494 2.6889 2.6889 3.4104 3.4104 3.4728 3.4728 3.7177 3.7177 3.7480 3.7480 4.6586 4.6586 4.6713 4.6713 5.0626 5.0626 5.1232 5.1232 5.7943 5.7943 5.9250 5.9250 8.0455 8.0455 8.1053 8.1053 8.3345 8.3345 8.3727 8.3727 k = 0.5000 0.1488 0.1907 ( 9730 PWs) bands (ev): -5.4484 -5.4484 -5.4451 -5.4451 -3.8280 -3.8280 -3.8262 -3.8262 -3.2085 -3.2085 -3.1986 -3.1986 1.7789 1.7789 1.8124 1.8124 2.3059 2.3059 2.3354 2.3354 2.6155 2.6155 2.6244 2.6244 3.4310 3.4310 3.5066 3.5066 3.7289 3.7289 3.7482 3.7482 4.6304 4.6304 4.6454 4.6454 5.0546 5.0546 5.1195 5.1195 5.8196 5.8196 5.9433 5.9433 8.0623 8.0623 8.1246 8.1246 8.4176 8.4176 8.4478 8.4478 k = 0.5000 0.1364 0.1907 ( 9736 PWs) bands (ev): -5.4726 -5.4726 -5.4695 -5.4695 -3.8324 -3.8324 -3.8307 -3.8307 -3.1387 -3.1387 -3.1289 -3.1289 1.7711 1.7711 1.8051 1.8051 2.2166 2.2166 2.2290 2.2290 2.5897 2.5897 2.6027 2.6027 3.4524 3.4524 3.5406 3.5406 3.7447 3.7447 3.7525 3.7525 4.5983 4.5983 4.6137 4.6137 5.0475 5.0475 5.1152 5.1152 5.8456 5.8456 5.9609 5.9609 8.0752 8.0752 8.1370 8.1370 8.4809 8.4809 8.5009 8.5009 k = 0.5000 0.1240 0.1907 ( 9738 PWs) bands (ev): -5.4950 -5.4950 -5.4922 -5.4922 -3.8367 -3.8367 -3.8351 -3.8351 -3.0702 -3.0702 -3.0607 -3.0607 1.7569 1.7569 1.7912 1.7912 2.1215 2.1215 2.1257 2.1257 2.5742 2.5742 2.5992 2.5992 3.4748 3.4748 3.5740 3.5740 3.7608 3.7608 3.7641 3.7641 4.5630 4.5630 4.5769 4.5769 5.0411 5.0411 5.1098 5.1098 5.8721 5.8721 5.9777 5.9777 8.0866 8.0866 8.1460 8.1460 8.5275 8.5275 8.5369 8.5369 k = 0.5000 0.1116 0.1907 ( 9746 PWs) bands (ev): -5.5156 -5.5156 -5.5130 -5.5130 -3.8408 -3.8408 -3.8393 -3.8393 -3.0041 -3.0041 -2.9950 -2.9950 1.7328 1.7328 1.7667 1.7667 2.0341 2.0341 2.0350 2.0350 2.5693 2.5693 2.6000 2.6000 3.4986 3.4986 3.6065 3.6065 3.7726 3.7726 3.7859 3.7859 4.5249 4.5249 4.5358 4.5358 5.0354 5.0354 5.1031 5.1031 5.8986 5.8986 5.9937 5.9937 8.0969 8.0969 8.1526 8.1526 8.5631 8.5631 8.5633 8.5633 k = 0.5000 0.0992 0.1907 ( 9746 PWs) bands (ev): -5.5343 -5.5343 -5.5319 -5.5319 -3.8446 -3.8446 -3.8432 -3.8432 -2.9412 -2.9412 -2.9325 -2.9325 1.6945 1.6945 1.7263 1.7263 1.9645 1.9645 1.9656 1.9656 2.5701 2.5701 2.6028 2.6028 3.5242 3.5242 3.6378 3.6378 3.7875 3.7875 3.8088 3.8088 4.4845 4.4845 4.4913 4.4913 5.0303 5.0303 5.0953 5.0953 5.9246 5.9246 6.0088 6.0088 8.1063 8.1063 8.1571 8.1571 8.5861 8.5861 8.5927 8.5927 k = 0.5000 0.0868 0.1907 ( 9748 PWs) bands (ev): -5.5509 -5.5509 -5.5488 -5.5488 -3.8481 -3.8481 -3.8468 -3.8468 -2.8823 -2.8823 -2.8743 -2.8743 1.6414 1.6414 1.6691 1.6691 1.9171 1.9171 1.9204 1.9204 2.5742 2.5742 2.6064 2.6064 3.5520 3.5520 3.6675 3.6675 3.8052 3.8052 3.8323 3.8323 4.4420 4.4420 4.4441 4.4441 5.0262 5.0262 5.0867 5.0867 5.9496 5.9496 6.0228 6.0228 8.1145 8.1145 8.1596 8.1596 8.6085 8.6085 8.6197 8.6197 k = 0.5000 0.0744 0.1907 ( 9754 PWs) bands (ev): -5.5653 -5.5653 -5.5636 -5.5636 -3.8512 -3.8512 -3.8501 -3.8501 -2.8284 -2.8284 -2.8212 -2.8212 1.5799 1.5799 1.6028 1.6028 1.8881 1.8881 1.8930 1.8930 2.5798 2.5798 2.6099 2.6099 3.5818 3.5818 3.6947 3.6947 3.8257 3.8257 3.8558 3.8558 4.3952 4.3952 4.3980 4.3980 5.0231 5.0231 5.0775 5.0775 5.9730 5.9730 6.0353 6.0353 8.1215 8.1215 8.1603 8.1603 8.6321 8.6321 8.6461 8.6461 k = 0.5000 0.0620 0.1907 ( 9752 PWs) bands (ev): -5.5777 -5.5777 -5.5762 -5.5762 -3.8539 -3.8539 -3.8530 -3.8530 -2.7806 -2.7806 -2.7743 -2.7743 1.5185 1.5185 1.5370 1.5370 1.8704 1.8704 1.8760 1.8760 2.5862 2.5862 2.6129 2.6129 3.6129 3.6129 3.7183 3.7183 3.8493 3.8493 3.8790 3.8790 4.3457 4.3457 4.3531 4.3531 5.0212 5.0212 5.0682 5.0682 5.9945 5.9945 6.0460 6.0460 8.1272 8.1272 8.1595 8.1595 8.6573 8.6573 8.6725 8.6725 k = 0.5000 0.0496 0.1907 ( 9752 PWs) bands (ev): -5.5878 -5.5878 -5.5866 -5.5866 -3.8562 -3.8562 -3.8554 -3.8554 -2.7397 -2.7397 -2.7345 -2.7345 1.4633 1.4633 1.4778 1.4778 1.8593 1.8593 1.8646 1.8646 2.5926 2.5926 2.6149 2.6149 3.6444 3.6444 3.7366 3.7366 3.8760 3.8760 3.9017 3.9017 4.2974 4.2974 4.3082 4.3082 5.0205 5.0205 5.0591 5.0591 6.0136 6.0136 6.0545 6.0545 8.1319 8.1319 8.1576 8.1576 8.6836 8.6836 8.6987 8.6987 k = 0.5000 0.0372 0.1907 ( 9748 PWs) bands (ev): -5.5956 -5.5956 -5.5947 -5.5947 -3.8579 -3.8579 -3.8574 -3.8574 -2.7067 -2.7067 -2.7026 -2.7026 1.4180 1.4180 1.4287 1.4287 1.8524 1.8524 1.8567 1.8567 2.5987 2.5987 2.6160 2.6160 3.6747 3.6747 3.7485 3.7485 3.9050 3.9050 3.9238 3.9238 4.2522 4.2522 4.2649 4.2649 5.0211 5.0211 5.0507 5.0507 6.0300 6.0300 6.0604 6.0604 8.1358 8.1358 8.1549 8.1549 8.7096 8.7096 8.7235 8.7235 k = 0.5000 0.0248 0.1907 ( 9744 PWs) bands (ev): -5.6012 -5.6012 -5.6006 -5.6006 -3.8592 -3.8592 -3.8588 -3.8588 -2.6823 -2.6823 -2.6795 -2.6795 1.3848 1.3848 1.3919 1.3919 1.8482 1.8482 1.8513 1.8513 2.6041 2.6041 2.6159 2.6159 3.7021 3.7021 3.7534 3.7534 3.9334 3.9334 3.9444 3.9444 4.2136 4.2136 4.2255 4.2255 5.0230 5.0230 5.0430 5.0430 6.0433 6.0433 6.0635 6.0635 8.1392 8.1392 8.1518 8.1518 8.7334 8.7334 8.7445 8.7445 k = 0.5000 0.0124 0.1907 ( 9744 PWs) bands (ev): -5.6045 -5.6045 -5.6042 -5.6042 -3.8599 -3.8599 -3.8597 -3.8597 -2.6671 -2.6671 -2.6656 -2.6656 1.3651 1.3651 1.3687 1.3687 1.8462 1.8462 1.8478 1.8478 2.6086 2.6086 2.6146 2.6146 3.7248 3.7248 3.7510 3.7510 3.9561 3.9561 3.9605 3.9605 4.1873 4.1873 4.1949 4.1949 5.0262 5.0262 5.0362 5.0362 6.0534 6.0534 6.0634 6.0634 8.1424 8.1424 8.1486 8.1486 8.7518 8.7518 8.7583 8.7583 k = 0.5000-0.0000 0.1907 ( 9740 PWs) bands (ev): -5.6055 -5.6055 -5.6055 -5.6055 -3.8601 -3.8601 -3.8601 -3.8601 -2.6615 -2.6615 -2.6615 -2.6615 1.3597 1.3597 1.3597 1.3597 1.8462 1.8462 1.8462 1.8462 2.6122 2.6122 2.6122 2.6122 3.7414 3.7414 3.7414 3.7414 3.9661 3.9661 3.9661 3.9661 4.1802 4.1802 4.1802 4.1802 5.0306 5.0306 5.0306 5.0306 6.0601 6.0601 6.0601 6.0601 8.1455 8.1455 8.1455 8.1455 8.7610 8.7610 8.7610 8.7610 k = 0.5000-0.0000 0.1907 ( 9740 PWs) bands (ev): -5.6055 -5.6055 -5.6055 -5.6055 -3.8601 -3.8601 -3.8601 -3.8601 -2.6615 -2.6615 -2.6615 -2.6615 1.3597 1.3597 1.3597 1.3597 1.8462 1.8462 1.8462 1.8462 2.6122 2.6122 2.6122 2.6122 3.7414 3.7414 3.7414 3.7414 3.9661 3.9661 3.9661 3.9661 4.1802 4.1802 4.1802 4.1802 5.0306 5.0306 5.0306 5.0306 6.0601 6.0601 6.0601 6.0601 8.1455 8.1455 8.1455 8.1455 8.7610 8.7610 8.7610 8.7610 k = 0.5000-0.0000 0.1787 ( 9742 PWs) bands (ev): -5.6055 -5.6055 -5.6055 -5.6055 -3.8601 -3.8601 -3.8601 -3.8601 -2.6615 -2.6615 -2.6615 -2.6615 1.3596 1.3596 1.3602 1.3602 1.8449 1.8449 1.8454 1.8454 2.6119 2.6119 2.6146 2.6146 3.7392 3.7392 3.7403 3.7403 3.9624 3.9624 3.9718 3.9718 4.1814 4.1814 4.1835 4.1835 5.0164 5.0164 5.0379 5.0379 6.0554 6.0554 6.0691 6.0691 8.1427 8.1427 8.1433 8.1433 8.7617 8.7617 8.7631 8.7631 k = 0.5000-0.0000 0.1668 ( 9734 PWs) bands (ev): -5.6055 -5.6055 -5.6055 -5.6055 -3.8600 -3.8600 -3.8600 -3.8600 -2.6615 -2.6615 -2.6615 -2.6615 1.3600 1.3600 1.3612 1.3612 1.8416 1.8416 1.8426 1.8426 2.6140 2.6140 2.6192 2.6192 3.7342 3.7342 3.7360 3.7360 3.9605 3.9605 3.9796 3.9796 4.1872 4.1872 4.1910 4.1910 4.9960 4.9960 5.0381 5.0381 6.0552 6.0552 6.0818 6.0818 8.1353 8.1353 8.1363 8.1363 8.7651 8.7651 8.7678 8.7678 k = 0.5000-0.0000 0.1549 ( 9736 PWs) bands (ev): -5.6055 -5.6055 -5.6055 -5.6055 -3.8600 -3.8600 -3.8600 -3.8600 -2.6615 -2.6615 -2.6615 -2.6615 1.3608 1.3608 1.3626 1.3626 1.8365 1.8365 1.8379 1.8379 2.6181 2.6181 2.6258 2.6258 3.7271 3.7271 3.7293 3.7293 3.9596 3.9596 3.9890 3.9890 4.1973 4.1973 4.2023 4.2023 4.9703 4.9703 5.0311 5.0311 6.0597 6.0597 6.0975 6.0975 8.1236 8.1236 8.1251 8.1251 8.7707 8.7707 8.7745 8.7745 k = 0.5000-0.0000 0.1430 ( 9728 PWs) bands (ev): -5.6056 -5.6056 -5.6056 -5.6056 -3.8599 -3.8599 -3.8599 -3.8599 -2.6615 -2.6615 -2.6615 -2.6615 1.3620 1.3620 1.3643 1.3643 1.8298 1.8298 1.8317 1.8317 2.6240 2.6240 2.6339 2.6339 3.7189 3.7189 3.7210 3.7210 3.9592 3.9592 3.9992 3.9992 4.2113 4.2113 4.2170 4.2170 4.9402 4.9402 5.0174 5.0174 6.0684 6.0684 6.1152 6.1152 8.1086 8.1086 8.1104 8.1104 8.7779 8.7779 8.7827 8.7827 k = 0.5000-0.0000 0.1311 ( 9730 PWs) bands (ev): -5.6056 -5.6056 -5.6056 -5.6056 -3.8599 -3.8599 -3.8599 -3.8599 -2.6615 -2.6615 -2.6615 -2.6615 1.3636 1.3636 1.3664 1.3664 1.8218 1.8218 1.8241 1.8241 2.6314 2.6314 2.6431 2.6431 3.7107 3.7107 3.7120 3.7120 3.9590 3.9590 4.0096 4.0096 4.2285 4.2285 4.2345 4.2345 4.9070 4.9070 4.9977 4.9977 6.0806 6.0806 6.1340 6.1340 8.0910 8.0910 8.0931 8.0931 8.7862 8.7862 8.7915 8.7915 k = 0.5000-0.0000 0.1192 ( 9714 PWs) bands (ev): -5.6056 -5.6056 -5.6056 -5.6056 -3.8598 -3.8598 -3.8598 -3.8598 -2.6615 -2.6615 -2.6615 -2.6615 1.3656 1.3656 1.3688 1.3688 1.8128 1.8128 1.8155 1.8155 2.6399 2.6399 2.6529 2.6529 3.7031 3.7031 3.7033 3.7033 3.9589 3.9589 4.0196 4.0196 4.2480 4.2480 4.2542 4.2542 4.8719 4.8719 4.9731 4.9731 6.0957 6.0957 6.1531 6.1531 8.0719 8.0719 8.0741 8.0741 8.7946 8.7946 8.8001 8.8001 k = 0.5000-0.0000 0.1072 ( 9716 PWs) bands (ev): -5.6056 -5.6056 -5.6056 -5.6056 -3.8597 -3.8597 -3.8597 -3.8597 -2.6615 -2.6615 -2.6615 -2.6615 1.3679 1.3679 1.3713 1.3713 1.8034 1.8034 1.8062 1.8062 2.6491 2.6491 2.6630 2.6630 3.6954 3.6954 3.6966 3.6966 3.9592 3.9592 4.0285 4.0285 4.2689 4.2689 4.2754 4.2754 4.8359 4.8359 4.9445 4.9445 6.1127 6.1127 6.1716 6.1716 8.0521 8.0521 8.0543 8.0543 8.8027 8.8027 8.8078 8.8078 k = 0.5000-0.0000 0.0953 ( 9714 PWs) bands (ev): -5.6056 -5.6056 -5.6056 -5.6056 -3.8596 -3.8596 -3.8596 -3.8596 -2.6615 -2.6615 -2.6615 -2.6615 1.3704 1.3704 1.3739 1.3739 1.7937 1.7937 1.7967 1.7967 2.6585 2.6585 2.6728 2.6728 3.6886 3.6886 3.6916 3.6916 3.9602 3.9602 4.0360 4.0360 4.2904 4.2904 4.2973 4.2973 4.8005 4.8005 4.9130 4.9130 6.1308 6.1308 6.1890 6.1890 8.0324 8.0324 8.0346 8.0346 8.8098 8.8098 8.8141 8.8141 k = 0.5000-0.0000 0.0834 ( 9712 PWs) bands (ev): -5.6057 -5.6057 -5.6057 -5.6057 -3.8595 -3.8595 -3.8595 -3.8595 -2.6615 -2.6615 -2.6615 -2.6615 1.3730 1.3730 1.3766 1.3766 1.7842 1.7842 1.7873 1.7873 2.6678 2.6678 2.6819 2.6819 3.6834 3.6834 3.6880 3.6880 3.9620 3.9620 4.0418 4.0418 4.3117 4.3117 4.3192 4.3192 4.7667 4.7667 4.8796 4.8796 6.1492 6.1492 6.2047 6.2047 8.0136 8.0136 8.0157 8.0157 8.8157 8.8157 8.8188 8.8188 k = 0.5000-0.0000 0.0715 ( 9718 PWs) bands (ev): -5.6057 -5.6057 -5.6057 -5.6057 -3.8594 -3.8594 -3.8594 -3.8594 -2.6615 -2.6615 -2.6615 -2.6615 1.3757 1.3757 1.3791 1.3791 1.7753 1.7753 1.7782 1.7782 2.6767 2.6767 2.6901 2.6901 3.6797 3.6797 3.6857 3.6857 3.9651 3.9651 4.0453 4.0453 4.3321 4.3321 4.3405 4.3405 4.7359 4.7359 4.8455 4.8455 6.1673 6.1673 6.2182 6.2182 7.9963 7.9963 7.9982 7.9982 8.8200 8.8200 8.8219 8.8219 k = 0.5000-0.0000 0.0596 ( 9712 PWs) bands (ev): -5.6057 -5.6057 -5.6057 -5.6057 -3.8594 -3.8594 -3.8594 -3.8594 -2.6615 -2.6615 -2.6615 -2.6615 1.3783 1.3783 1.3814 1.3814 1.7672 1.7672 1.7699 1.7699 2.6849 2.6849 2.6970 2.6970 3.6775 3.6775 3.6844 3.6844 3.9697 3.9697 4.0465 4.0465 4.3511 4.3511 4.3602 4.3602 4.7094 4.7094 4.8116 4.8116 6.1844 6.1844 6.2292 6.2292 7.9810 7.9810 7.9826 7.9826 8.8229 8.8229 8.8238 8.8238 k = 0.5000-0.0000 0.0477 ( 9708 PWs) bands (ev): -5.6057 -5.6057 -5.6057 -5.6057 -3.8593 -3.8593 -3.8593 -3.8593 -2.6615 -2.6615 -2.6615 -2.6615 1.3807 1.3807 1.3834 1.3834 1.7602 1.7602 1.7626 1.7626 2.6921 2.6921 2.7024 2.7024 3.6766 3.6766 3.6836 3.6836 3.9761 3.9761 4.0450 4.0450 4.3681 4.3681 4.3776 4.3776 4.6886 4.6886 4.7788 4.7788 6.2000 6.2000 6.2374 6.2374 7.9680 7.9680 7.9694 7.9694 8.8246 8.8246 8.8247 8.8247 k = 0.5000-0.0000 0.0357 ( 9706 PWs) bands (ev): -5.6057 -5.6057 -5.6057 -5.6057 -3.8592 -3.8592 -3.8592 -3.8592 -2.6615 -2.6615 -2.6615 -2.6615 1.3828 1.3828 1.3850 1.3850 1.7546 1.7546 1.7566 1.7566 2.6982 2.6982 2.7064 2.7064 3.6767 3.6767 3.6831 3.6831 3.9841 3.9841 4.0407 4.0407 4.3827 4.3827 4.3917 4.3917 4.6746 4.6746 4.7482 4.7482 6.2138 6.2138 6.2428 6.2428 7.9576 7.9576 7.9587 7.9587 8.8251 8.8251 8.8254 8.8254 k = 0.5000-0.0000 0.0238 ( 9710 PWs) bands (ev): -5.6058 -5.6058 -5.6058 -5.6058 -3.8592 -3.8592 -3.8592 -3.8592 -2.6615 -2.6615 -2.6615 -2.6615 1.3846 1.3846 1.3861 1.3861 1.7506 1.7506 1.7520 1.7520 2.7032 2.7032 2.7088 2.7088 3.6776 3.6776 3.6824 3.6824 3.9936 3.9936 4.0339 4.0339 4.3944 4.3944 4.4016 4.4016 4.6685 4.6685 4.7209 4.7209 6.2253 6.2253 6.2451 6.2451 7.9501 7.9501 7.9509 7.9509 8.8252 8.8252 8.8257 8.8257 k = 0.5000-0.0000 0.0119 ( 9714 PWs) bands (ev): -5.6058 -5.6058 -5.6058 -5.6058 -3.8592 -3.8592 -3.8592 -3.8592 -2.6615 -2.6615 -2.6615 -2.6615 1.3858 1.3858 1.3866 1.3866 1.7483 1.7483 1.7490 1.7490 2.7068 2.7068 2.7096 2.7096 3.6789 3.6789 3.6815 3.6815 4.0041 4.0041 4.0251 4.0251 4.4027 4.4027 4.4068 4.4068 4.6706 4.6706 4.6980 4.6980 6.2344 6.2344 6.2444 6.2444 7.9457 7.9457 7.9461 7.9461 8.8253 8.8253 8.8256 8.8256 k = 0.5000-0.0000-0.0000 ( 9716 PWs) bands (ev): -5.6058 -5.6058 -5.6058 -5.6058 -3.8592 -3.8592 -3.8592 -3.8592 -2.6615 -2.6615 -2.6615 -2.6615 1.3865 1.3865 1.3865 1.3865 1.7477 1.7477 1.7477 1.7477 2.7089 2.7089 2.7089 2.7089 3.6803 3.6803 3.6803 3.6803 4.0149 4.0149 4.0149 4.0149 4.4070 4.4070 4.4070 4.4070 4.6808 4.6808 4.6808 4.6808 6.2408 6.2408 6.2408 6.2408 7.9443 7.9443 7.9443 7.9443 8.8254 8.8254 8.8254 8.8254 k = 0.0000 0.0000 0.1907 ( 9722 PWs) bands (ev): -6.2345 -6.2345 -6.0743 -6.0743 -4.7597 -4.7597 -3.7436 -3.7436 -3.0057 -3.0057 -2.9392 -2.9392 0.8330 0.8330 1.1044 1.1044 1.6099 1.6099 2.3603 2.3603 3.7091 3.7091 3.9877 3.9877 4.1508 4.1508 4.4148 4.4148 4.6154 4.6154 5.0292 5.0292 5.2710 5.2710 6.0674 6.0674 6.3921 6.3921 6.4261 6.4261 6.7008 6.7008 6.9088 6.9088 7.3466 7.3466 7.5068 7.5068 8.2843 8.2843 8.5259 8.5259 k = 0.0125-0.0000 0.1907 ( 9726 PWs) bands (ev): -6.2337 -6.2337 -6.0735 -6.0735 -4.7591 -4.7591 -3.7430 -3.7430 -3.0054 -3.0054 -2.9387 -2.9387 0.8338 0.8338 1.1050 1.1050 1.6108 1.6108 2.3612 2.3612 3.7090 3.7090 3.9868 3.9868 4.1474 4.1474 4.3991 4.3991 4.6278 4.6278 5.0222 5.0222 5.2703 5.2703 6.0619 6.0619 6.3802 6.3802 6.4352 6.4352 6.7036 6.7036 6.9069 6.9069 7.3169 7.3169 7.5361 7.5361 8.2847 8.2847 8.5268 8.5268 k = 0.0250-0.0000 0.1907 ( 9734 PWs) bands (ev): -6.2316 -6.2316 -6.0711 -6.0711 -4.7573 -4.7573 -3.7413 -3.7413 -3.0044 -3.0044 -2.9371 -2.9371 0.8362 0.8362 1.1068 1.1068 1.6136 1.6136 2.3641 2.3641 3.7086 3.7086 3.9838 3.9838 4.1373 4.1373 4.3602 4.3602 4.6568 4.6568 5.0012 5.0012 5.2686 5.2686 6.0453 6.0453 6.3558 6.3558 6.4508 6.4508 6.7113 6.7113 6.9015 6.9015 7.2578 7.2578 7.5944 7.5944 8.2858 8.2858 8.5292 8.5292 k = 0.0375-0.0000 0.1907 ( 9728 PWs) bands (ev): -6.2280 -6.2280 -6.0670 -6.0670 -4.7544 -4.7544 -3.7384 -3.7384 -3.0027 -3.0027 -2.9344 -2.9344 0.8402 0.8402 1.1099 1.1099 1.6183 1.6183 2.3689 2.3689 3.7076 3.7076 3.9785 3.9785 4.1210 4.1210 4.3093 4.3093 4.6911 4.6911 4.9675 4.9675 5.2666 5.2666 6.0181 6.0181 6.3247 6.3247 6.4657 6.4657 6.7225 6.7225 6.8934 6.8934 7.1935 7.1935 7.6581 7.6581 8.2873 8.2873 8.5332 8.5332 k = 0.0500-0.0000 0.1907 ( 9730 PWs) bands (ev): -6.2231 -6.2231 -6.0614 -6.0614 -4.7502 -4.7502 -3.7345 -3.7345 -3.0004 -3.0004 -2.9307 -2.9307 0.8457 0.8457 1.1140 1.1140 1.6249 1.6249 2.3756 2.3756 3.7056 3.7056 3.9702 3.9702 4.0993 4.0993 4.2524 4.2524 4.7236 4.7236 4.9240 4.9240 5.2647 5.2647 5.9809 5.9809 6.2878 6.2878 6.4770 6.4770 6.7343 6.7343 6.8853 6.8853 7.1316 7.1316 7.7206 7.7206 8.2890 8.2890 8.5385 8.5385 k = 0.0625-0.0000 0.1907 ( 9730 PWs) bands (ev): -6.2167 -6.2167 -6.0542 -6.0542 -4.7449 -4.7449 -3.7294 -3.7294 -2.9975 -2.9975 -2.9260 -2.9260 0.8528 0.8528 1.1191 1.1191 1.6335 1.6335 2.3841 2.3841 3.7016 3.7016 3.9576 3.9576 4.0736 4.0736 4.1929 4.1929 4.7460 4.7460 4.8787 4.8787 5.2628 5.2628 5.9345 5.9345 6.2455 6.2455 6.4808 6.4808 6.7423 6.7423 6.8820 6.8820 7.0756 7.0756 7.7792 7.7792 8.2904 8.2904 8.5450 8.5450 k = 0.0750-0.0000 0.1907 ( 9740 PWs) bands (ev): -6.2090 -6.2090 -6.0455 -6.0455 -4.7384 -4.7384 -3.7234 -3.7234 -2.9939 -2.9939 -2.9203 -2.9203 0.8614 0.8614 1.1251 1.1251 1.6442 1.6442 2.3944 2.3944 3.6944 3.6944 3.9382 3.9382 4.0459 4.0459 4.1338 4.1338 4.7371 4.7371 4.8545 4.8545 5.2605 5.2605 5.8800 5.8800 6.1987 6.1987 6.4732 6.4732 6.7416 6.7416 6.8896 6.8896 7.0275 7.0275 7.8328 7.8328 8.2909 8.2909 8.5520 8.5520 k = 0.0875-0.0000 0.1907 ( 9736 PWs) bands (ev): -6.1999 -6.1999 -6.0354 -6.0354 -4.7308 -4.7308 -3.7164 -3.7164 -2.9898 -2.9898 -2.9136 -2.9136 0.8715 0.8715 1.1319 1.1319 1.6569 1.6569 2.4064 2.4064 3.6819 3.6819 3.9093 3.9093 4.0172 4.0172 4.0800 4.0800 4.6862 4.6862 4.8636 4.8636 5.2571 5.2571 5.8187 5.8187 6.1478 6.1478 6.4509 6.4509 6.7328 6.7328 6.9079 6.9079 6.9893 6.9893 7.8805 7.8805 8.2902 8.2902 8.5588 8.5588 k = 0.1000-0.0000 0.1907 ( 9738 PWs) bands (ev): -6.1895 -6.1895 -6.0237 -6.0237 -4.7219 -4.7219 -3.7084 -3.7084 -2.9851 -2.9851 -2.9060 -2.9060 0.8831 0.8831 1.1393 1.1393 1.6717 1.6717 2.4201 2.4201 3.6614 3.6614 3.8690 3.8690 3.9852 3.9852 4.0388 4.0388 4.6171 4.6171 4.8843 4.8843 5.2517 5.2517 5.7517 5.7517 6.0937 6.0937 6.4132 6.4132 6.7199 6.7199 6.9208 6.9208 6.9728 6.9728 7.9221 7.9221 8.2876 8.2876 8.5636 8.5636 k = 0.1125-0.0000 0.1907 ( 9726 PWs) bands (ev): -6.1778 -6.1778 -6.0108 -6.0108 -4.7119 -4.7119 -3.6997 -3.6997 -2.9798 -2.9798 -2.8975 -2.8975 0.8960 0.8960 1.1472 1.1472 1.6888 1.6888 2.4352 2.4352 3.6298 3.6298 3.8178 3.8178 3.9509 3.9509 4.0127 4.0127 4.5420 4.5420 4.9060 4.9060 5.2434 5.2434 5.6804 5.6804 6.0371 6.0371 6.3621 6.3621 6.7055 6.7055 6.9042 6.9042 6.9970 6.9970 7.9573 7.9573 8.2828 8.2828 8.5643 8.5643 k = 0.1250-0.0000 0.1907 ( 9722 PWs) bands (ev): -6.1649 -6.1649 -5.9965 -5.9965 -4.7007 -4.7007 -3.6902 -3.6902 -2.9741 -2.9741 -2.8882 -2.8882 0.9102 0.9102 1.1555 1.1555 1.7080 1.7080 2.4517 2.4517 3.5850 3.5850 3.7580 3.7580 3.9215 3.9215 3.9947 3.9947 4.4653 4.4653 4.9258 4.9258 5.2315 5.2315 5.6064 5.6064 5.9789 5.9789 6.3011 6.3011 6.6892 6.6892 6.8795 6.8795 7.0370 7.0370 7.9866 7.9866 8.2758 8.2758 8.5582 8.5582 k = 0.1375-0.0000 0.1907 ( 9724 PWs) bands (ev): -6.1508 -6.1508 -5.9811 -5.9811 -4.6883 -4.6883 -3.6800 -3.6800 -2.9679 -2.9679 -2.8781 -2.8781 0.9258 0.9258 1.1639 1.1639 1.7295 1.7295 2.4694 2.4694 3.5272 3.5272 3.6923 3.6923 3.8998 3.8998 3.9795 3.9795 4.3891 4.3891 4.9423 4.9423 5.2153 5.2153 5.5314 5.5314 5.9197 5.9197 6.2332 6.2332 6.6703 6.6703 6.8551 6.8551 7.0818 7.0818 8.0101 8.0101 8.2667 8.2667 8.5447 8.5447 k = 0.1500-0.0000 0.1907 ( 9742 PWs) bands (ev): -6.1356 -6.1356 -5.9645 -5.9645 -4.6748 -4.6748 -3.6694 -3.6694 -2.9612 -2.9612 -2.8674 -2.8674 0.9425 0.9425 1.1724 1.1724 1.7533 1.7533 2.4880 2.4880 3.4585 3.4585 3.6231 3.6231 3.8847 3.8847 3.9645 3.9645 4.3150 4.3150 4.9546 4.9546 5.1941 5.1941 5.4571 5.4571 5.8603 5.8603 6.1612 6.1612 6.6479 6.6479 6.8316 6.8316 7.1293 7.1293 8.0287 8.0287 8.2559 8.2559 8.5255 8.5255 k = 0.1625-0.0000 0.1907 ( 9742 PWs) bands (ev): -6.1192 -6.1192 -5.9469 -5.9469 -4.6600 -4.6600 -3.6583 -3.6583 -2.9541 -2.9541 -2.8559 -2.8559 0.9603 0.9603 1.1808 1.1808 1.7791 1.7791 2.5071 2.5071 3.3818 3.3818 3.5518 3.5518 3.8736 3.8736 3.9483 3.9483 4.2444 4.2444 4.9612 4.9612 5.1676 5.1676 5.3858 5.3858 5.8012 5.8012 6.0869 6.0869 6.6215 6.6215 6.8088 6.8088 7.1785 7.1785 8.0431 8.0431 8.2441 8.2441 8.5036 8.5036 k = 0.1750-0.0000 0.1907 ( 9738 PWs) bands (ev): -6.1019 -6.1019 -5.9284 -5.9284 -4.6441 -4.6441 -3.6470 -3.6470 -2.9467 -2.9467 -2.8440 -2.8440 0.9791 0.9791 1.1891 1.1891 1.8070 1.8070 2.5263 2.5263 3.2994 3.2994 3.4796 3.4796 3.8644 3.8644 3.9298 3.9298 4.1782 4.1782 4.9604 4.9604 5.1357 5.1357 5.3201 5.3201 5.7428 5.7428 6.0123 6.0123 6.5910 6.5910 6.7864 6.7864 7.2292 7.2292 8.0540 8.0540 8.2319 8.2319 8.4807 8.4807 k = 0.1875-0.0000 0.1907 ( 9742 PWs) bands (ev): -6.0836 -6.0836 -5.9091 -5.9091 -4.6270 -4.6270 -3.6356 -3.6356 -2.9389 -2.9389 -2.8315 -2.8315 0.9989 0.9989 1.1972 1.1972 1.8368 1.8368 2.5450 2.5450 3.2135 3.2135 3.4078 3.4078 3.8552 3.8552 3.9084 3.9084 4.1176 4.1176 4.9502 4.9502 5.0983 5.0983 5.2626 5.2626 5.6850 5.6850 5.9392 5.9392 6.5562 6.5562 6.7645 6.7645 7.2811 7.2811 8.0624 8.0624 8.2200 8.2200 8.4581 8.4581 k = 0.2000-0.0000 0.1907 ( 9748 PWs) bands (ev): -6.0644 -6.0644 -5.8891 -5.8891 -4.6087 -4.6087 -3.6243 -3.6243 -2.9307 -2.9307 -2.8187 -2.8187 1.0195 1.0195 1.2050 1.2050 1.8682 1.8682 2.5623 2.5623 3.1257 3.1257 3.3375 3.3375 3.8429 3.8429 3.8851 3.8851 4.0633 4.0633 4.9291 4.9291 5.0555 5.0555 5.2154 5.2154 5.6276 5.6276 5.8696 5.8696 6.5170 6.5170 6.7430 6.7430 7.3340 7.3340 8.0691 8.0691 8.2086 8.2086 8.4363 8.4363 k = 0.2125-0.0000 0.1907 ( 9746 PWs) bands (ev): -6.0445 -6.0445 -5.8686 -5.8686 -4.5892 -4.5892 -3.6133 -3.6133 -2.9222 -2.9222 -2.8055 -2.8055 1.0409 1.0409 1.2126 1.2126 1.9009 1.9009 2.5767 2.5767 3.0373 3.0373 3.2707 3.2707 3.8218 3.8218 3.8642 3.8642 4.0155 4.0155 4.8981 4.8981 5.0076 5.0076 5.1781 5.1781 5.5695 5.5695 5.8061 5.8061 6.4734 6.4734 6.7223 6.7223 7.3879 7.3879 8.0748 8.0748 8.1981 8.1981 8.4154 8.4154 k = 0.2250-0.0000 0.1907 ( 9750 PWs) bands (ev): -6.0238 -6.0238 -5.8478 -5.8478 -4.5685 -4.5685 -3.6028 -3.6028 -2.9133 -2.9133 -2.7922 -2.7922 1.0628 1.0628 1.2199 1.2199 1.9345 1.9345 2.5866 2.5866 2.9496 2.9496 3.2093 3.2093 3.7898 3.7898 3.8473 3.8473 3.9743 3.9743 4.8603 4.8603 4.9552 4.9552 5.1475 5.1475 5.5096 5.5096 5.7509 5.7509 6.4257 6.4257 6.7023 6.7023 7.4428 7.4428 8.0801 8.0801 8.1885 8.1885 8.3959 8.3959 k = 0.2375-0.0000 0.1907 ( 9758 PWs) bands (ev): -6.0025 -6.0025 -5.8267 -5.8267 -4.5465 -4.5465 -3.5931 -3.5931 -2.9041 -2.9041 -2.7788 -2.7788 1.0852 1.0852 1.2269 1.2269 1.9684 1.9684 2.5893 2.5893 2.8638 2.8638 3.1561 3.1561 3.7514 3.7514 3.8288 3.8288 3.9405 3.9405 4.8193 4.8193 4.8996 4.8996 5.1194 5.1194 5.4473 5.4473 5.7058 5.7058 6.3745 6.3745 6.6828 6.6828 7.4984 7.4984 8.0857 8.0857 8.1799 8.1799 8.3778 8.3778 k = 0.2500-0.0000 0.1907 ( 9750 PWs) bands (ev): -5.9806 -5.9806 -5.8055 -5.8055 -4.5234 -4.5234 -3.5843 -3.5843 -2.8946 -2.8946 -2.7654 -2.7654 1.1079 1.1079 1.2337 1.2337 2.0021 2.0021 2.5821 2.5821 2.7815 2.7815 3.1138 3.1138 3.7104 3.7104 3.8032 3.8032 3.9158 3.9158 4.7769 4.7769 4.8428 4.8428 5.0904 5.0904 5.3829 5.3829 5.6712 5.6712 6.3203 6.3203 6.6638 6.6638 7.5547 7.5547 8.0919 8.0919 8.1721 8.1721 8.3616 8.3616 k = 0.2625-0.0000 0.1907 ( 9752 PWs) bands (ev): -5.9583 -5.9583 -5.7845 -5.7845 -4.4990 -4.4990 -3.5767 -3.5767 -2.8846 -2.8846 -2.7521 -2.7521 1.1309 1.1309 1.2403 1.2403 2.0344 2.0344 2.5619 2.5619 2.7046 2.7046 3.0846 3.0846 3.6686 3.6686 3.7694 3.7694 3.9005 3.9005 4.7327 4.7327 4.7879 4.7879 5.0584 5.0584 5.3178 5.3178 5.6462 5.6462 6.2640 6.2640 6.6447 6.6447 7.6114 7.6114 8.0991 8.0991 8.1651 8.1651 8.3477 8.3477 k = 0.2750-0.0000 0.1907 ( 9744 PWs) bands (ev): -5.9356 -5.9356 -5.7637 -5.7637 -4.4734 -4.4734 -3.5706 -3.5706 -2.8743 -2.8743 -2.7390 -2.7390 1.1538 1.1538 1.2467 1.2467 2.0642 2.0642 2.5269 2.5269 2.6361 2.6361 3.0688 3.0688 3.6264 3.6264 3.7305 3.7305 3.8922 3.8922 4.6831 4.6831 4.7390 4.7390 5.0228 5.0228 5.2534 5.2534 5.6289 5.6289 6.2065 6.2065 6.6252 6.6252 7.6683 7.6683 8.1075 8.1075 8.1592 8.1592 8.3365 8.3365 k = 0.2875-0.0000 0.1907 ( 9742 PWs) bands (ev): -5.9128 -5.9128 -5.7434 -5.7434 -4.4466 -4.4466 -3.5661 -3.5661 -2.8636 -2.8636 -2.7263 -2.7263 1.1766 1.1766 1.2531 1.2531 2.0897 2.0897 2.4776 2.4776 2.5789 2.5789 3.0647 3.0647 3.5834 3.5834 3.6914 3.6914 3.8884 3.8884 4.6271 4.6271 4.6976 4.6976 4.9838 4.9838 5.1914 5.1914 5.6172 5.6172 6.1490 6.1490 6.6048 6.6048 7.7248 7.7248 8.1172 8.1172 8.1548 8.1548 8.3286 8.3286 k = 0.3000-0.0000 0.1907 ( 9738 PWs) bands (ev): -5.8898 -5.8898 -5.7237 -5.7237 -4.4185 -4.4185 -3.5636 -3.5636 -2.8524 -2.8524 -2.7141 -2.7141 1.1991 1.1991 1.2594 1.2594 2.1085 2.1085 2.4194 2.4194 2.5326 2.5326 3.0687 3.0687 3.5390 3.5390 3.6565 3.6565 3.8876 3.8876 4.5675 4.5675 4.6602 4.6602 4.9420 4.9420 5.1332 5.1332 5.6088 5.6088 6.0927 6.0927 6.5830 6.5830 7.7803 7.7803 8.1277 8.1277 8.1533 8.1533 8.3243 8.3243 k = 0.3125-0.0000 0.1907 ( 9732 PWs) bands (ev): -5.8668 -5.8668 -5.7048 -5.7048 -4.3893 -4.3893 -3.5633 -3.5633 -2.8408 -2.8408 -2.7024 -2.7024 1.2211 1.2211 1.2658 1.2658 2.1176 2.1176 2.3587 2.3587 2.4968 2.4968 3.0767 3.0767 3.4942 3.4942 3.6285 3.6285 3.8890 3.8890 4.5071 4.5071 4.6233 4.6233 4.8982 4.8982 5.0800 5.0800 5.6013 5.6013 6.0393 6.0393 6.5595 6.5595 7.8337 7.8337 8.1370 8.1370 8.1578 8.1578 8.3240 8.3240 k = 0.3250-0.0000 0.1907 ( 9732 PWs) bands (ev): -5.8439 -5.8439 -5.6869 -5.6869 -4.3589 -4.3589 -3.5653 -3.5653 -2.8288 -2.8288 -2.6915 -2.6915 1.2423 1.2423 1.2722 1.2722 2.1143 2.1143 2.2992 2.2992 2.4725 2.4725 3.0838 3.0838 3.4524 3.4524 3.6083 3.6083 3.8923 3.8923 4.4472 4.4472 4.5850 4.5850 4.8530 4.8530 5.0330 5.0330 5.5920 5.5920 5.9909 5.9909 6.5339 6.5339 7.8833 7.8833 8.1445 8.1445 8.1710 8.1710 8.3278 8.3278 k = 0.3375-0.0000 0.1907 ( 9732 PWs) bands (ev): -5.8212 -5.8212 -5.6701 -5.6701 -4.3273 -4.3273 -3.5699 -3.5699 -2.8163 -2.8163 -2.6814 -2.6814 1.2625 1.2625 1.2788 1.2788 2.0983 2.0983 2.2424 2.2424 2.4603 2.4603 3.0847 3.0847 3.4189 3.4189 3.5957 3.5957 3.8973 3.8973 4.3888 4.3888 4.5442 4.5442 4.8065 4.8065 4.9931 4.9931 5.5780 5.5780 5.9497 5.9497 6.5062 6.5062 7.9267 7.9267 8.1544 8.1544 8.1908 8.1908 8.3359 8.3359 k = 0.3500-0.0000 0.1907 ( 9728 PWs) bands (ev): -5.7989 -5.7989 -5.6546 -5.6546 -4.2947 -4.2947 -3.5771 -3.5771 -2.8035 -2.8035 -2.6722 -2.6722 1.2808 1.2808 1.2861 1.2861 2.0722 2.0722 2.1887 2.1887 2.4585 2.4585 3.0738 3.0738 3.3997 3.3997 3.5904 3.5904 3.9038 3.9038 4.3326 4.3326 4.5007 4.5007 4.7585 4.7585 4.9609 4.9609 5.5570 5.5570 5.9183 5.9183 6.4763 6.4763 7.9614 7.9614 8.1698 8.1698 8.2165 8.2165 8.3485 8.3485 k = 0.3625-0.0000 0.1907 ( 9722 PWs) bands (ev): -5.7771 -5.7771 -5.6406 -5.6406 -4.2610 -4.2610 -3.5870 -3.5870 -2.7904 -2.7904 -2.6641 -2.6641 1.2910 1.2910 1.3002 1.3002 2.0405 2.0405 2.1381 2.1381 2.4636 2.4636 3.0487 3.0487 3.3976 3.3976 3.5916 3.5916 3.9119 3.9119 4.2790 4.2790 4.4548 4.4548 4.7091 4.7091 4.9362 4.9362 5.5274 5.5274 5.8978 5.8978 6.4443 6.4443 7.9865 7.9865 8.1895 8.1895 8.2486 8.2486 8.3661 8.3661 k = 0.3750-0.0000 0.1907 ( 9724 PWs) bands (ev): -5.7559 -5.7559 -5.6281 -5.6281 -4.2264 -4.2264 -3.5997 -3.5997 -2.7771 -2.7771 -2.6570 -2.6570 1.2980 1.2980 1.3159 1.3159 2.0069 2.0069 2.0909 2.0909 2.4724 2.4724 3.0119 3.0119 3.4107 3.4107 3.5987 3.5987 3.9214 3.9214 4.2284 4.2284 4.4075 4.4075 4.6585 4.6585 4.9186 4.9186 5.4897 5.4897 5.8878 5.8878 6.4104 6.4104 8.0038 8.0038 8.2097 8.2097 8.2878 8.2878 8.3897 8.3897 k = 0.3875-0.0000 0.1907 ( 9730 PWs) bands (ev): -5.7355 -5.7355 -5.6173 -5.6173 -4.1910 -4.1910 -3.6152 -3.6152 -2.7636 -2.7636 -2.6512 -2.6512 1.3047 1.3047 1.3300 1.3300 1.9743 1.9743 2.0473 2.0473 2.4828 2.4828 2.9677 2.9677 3.4350 3.4350 3.6107 3.6107 3.9324 3.9324 4.1813 4.1813 4.3592 4.3592 4.6071 4.6071 4.9072 4.9072 5.4458 5.4458 5.8867 5.8867 6.3751 6.3751 8.0163 8.0163 8.2264 8.2264 8.3326 8.3326 8.4204 8.4204 k = 0.4000-0.0000 0.1907 ( 9732 PWs) bands (ev): -5.7159 -5.7159 -5.6083 -5.6083 -4.1549 -4.1549 -3.6333 -3.6333 -2.7502 -2.7502 -2.6467 -2.6467 1.3114 1.3114 1.3421 1.3421 1.9442 1.9442 2.0075 2.0075 2.4937 2.4937 2.9203 2.9203 3.4668 3.4668 3.6267 3.6267 3.9447 3.9447 4.1384 4.1384 4.3108 4.3108 4.5554 4.5554 4.9014 4.9014 5.3978 5.3978 5.8924 5.8924 6.3388 6.3388 8.0266 8.0266 8.2373 8.2373 8.3806 8.3806 8.4588 8.4588 k = 0.4125-0.0000 0.1907 ( 9732 PWs) bands (ev): -5.6974 -5.6974 -5.6011 -5.6011 -4.1181 -4.1181 -3.6541 -3.6541 -2.7370 -2.7370 -2.6436 -2.6436 1.3181 1.3181 1.3518 1.3518 1.9177 1.9177 1.9720 1.9720 2.5046 2.5046 2.8723 2.8723 3.5035 3.5035 3.6453 3.6453 3.9578 3.9578 4.1005 4.1005 4.2625 4.2625 4.5040 4.5040 4.9007 4.9007 5.3476 5.3476 5.9033 5.9033 6.3018 6.3018 8.0365 8.0365 8.2417 8.2417 8.4301 8.4301 8.5042 8.5042 k = 0.4250-0.0000 0.1907 ( 9730 PWs) bands (ev): -5.6800 -5.6800 -5.5958 -5.5958 -4.0810 -4.0810 -3.6775 -3.6775 -2.7241 -2.7241 -2.6418 -2.6418 1.3247 1.3247 1.3592 1.3592 1.8952 1.8952 1.9408 1.9408 2.5156 2.5156 2.8256 2.8256 3.5435 3.5435 3.6655 3.6655 3.9701 3.9701 4.0700 4.0700 4.2148 4.2148 4.4531 4.4531 4.9050 4.9050 5.2968 5.2968 5.9181 5.9181 6.2647 6.2647 8.0473 8.0473 8.2397 8.2397 8.4806 8.4806 8.5546 8.5546 k = 0.4375-0.0000 0.1907 ( 9748 PWs) bands (ev): -5.6638 -5.6638 -5.5925 -5.5925 -4.0436 -4.0436 -3.7031 -3.7031 -2.7116 -2.7116 -2.6415 -2.6415 1.3312 1.3312 1.3642 1.3642 1.8768 1.8768 1.9142 1.9142 2.5271 2.5271 2.7812 2.7812 3.5850 3.5850 3.6860 3.6860 3.9762 3.9762 4.0527 4.0527 4.1681 4.1681 4.4033 4.4033 4.9141 4.9141 5.2466 5.2466 5.9360 5.9360 6.2279 6.2279 8.0595 8.0595 8.2320 8.2320 8.5318 8.5318 8.6076 8.6076 k = 0.4500-0.0000 0.1907 ( 9750 PWs) bands (ev): -5.6490 -5.6490 -5.5912 -5.5912 -4.0062 -4.0062 -3.7310 -3.7310 -2.6998 -2.6998 -2.6427 -2.6427 1.3376 1.3376 1.3669 1.3669 1.8627 1.8627 1.8921 1.8921 2.5397 2.5397 2.7399 2.7399 3.6266 3.6266 3.7055 3.7055 3.9699 3.9699 4.0547 4.0547 4.1240 4.1240 4.3547 4.3547 4.9280 4.9280 5.1979 5.1979 5.9565 5.9565 6.1918 6.1918 8.0735 8.0735 8.2196 8.2196 8.5831 8.5831 8.6607 8.6607 k = 0.4625-0.0000 0.1907 ( 9748 PWs) bands (ev): -5.6356 -5.6356 -5.5918 -5.5918 -3.9689 -3.9689 -3.7609 -3.7609 -2.6887 -2.6887 -2.6453 -2.6453 1.3437 1.3437 1.3676 1.3676 1.8527 1.8527 1.8744 1.8744 2.5539 2.5539 2.7022 2.7022 3.6661 3.6661 3.7230 3.7230 3.9577 3.9577 4.0587 4.0587 4.0953 4.0953 4.3078 4.3078 4.9466 4.9466 5.1514 5.1514 5.9794 5.9794 6.1568 6.1568 8.0893 8.0893 8.2037 8.2037 8.6335 8.6335 8.7112 8.7112 k = 0.4750-0.0000 0.1907 ( 9748 PWs) bands (ev): -5.6239 -5.6239 -5.5945 -5.5945 -3.9319 -3.9319 -3.7925 -3.7925 -2.6786 -2.6786 -2.6493 -2.6493 1.3495 1.3495 1.3663 1.3663 1.8467 1.8467 1.8610 1.8610 2.5704 2.5704 2.6683 2.6683 3.7008 3.7008 3.7366 3.7366 3.9493 3.9493 4.0282 4.0282 4.1122 4.1122 4.2628 4.2628 4.9701 4.9701 5.1076 5.1076 6.0043 6.0043 6.1230 6.1230 8.1068 8.1068 8.1854 8.1854 8.6819 8.6819 8.7537 8.7537 k = 0.4875-0.0000 0.1907 ( 9736 PWs) bands (ev): -5.6138 -5.6138 -5.5991 -5.5991 -3.8956 -3.8956 -3.8256 -3.8256 -2.6694 -2.6694 -2.6547 -2.6547 1.3549 1.3549 1.3636 1.3636 1.8445 1.8445 1.8516 1.8516 2.5896 2.5896 2.6383 2.6383 3.7269 3.7269 3.7439 3.7439 3.9510 3.9510 3.9933 3.9933 4.1437 4.1437 4.2201 4.2201 4.9981 4.9981 5.0672 5.0672 6.0313 6.0313 6.0907 6.0907 8.1256 8.1256 8.1656 8.1656 8.7260 8.7260 8.7746 8.7747 k = 0.5000-0.0000 0.1907 ( 9740 PWs) bands (ev): -5.6055 -5.6055 -5.6055 -5.6055 -3.8601 -3.8601 -3.8601 -3.8601 -2.6615 -2.6615 -2.6615 -2.6615 1.3597 1.3597 1.3597 1.3597 1.8462 1.8462 1.8462 1.8462 2.6122 2.6122 2.6122 2.6122 3.7414 3.7414 3.7414 3.7414 3.9661 3.9661 3.9661 3.9661 4.1802 4.1802 4.1802 4.1802 5.0306 5.0306 5.0306 5.0306 6.0601 6.0601 6.0601 6.0601 8.1455 8.1455 8.1455 8.1455 8.7610 8.7610 8.7610 8.7610 Writing output data file ZrTe3.save init_run : 0.20s CPU 0.28s WALL ( 1 calls) electrons : 282.94s CPU 286.34s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 282.94s CPU 286.33s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.07s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 245 calls) cegterg : 258.96s CPU 261.69s WALL ( 458 calls) Called by sum_band: Called by *egterg: h_psi : 162.34s CPU 165.02s WALL ( 7630 calls) s_psi : 8.81s CPU 9.05s WALL ( 7630 calls) g_psi : 0.29s CPU 0.27s WALL ( 6927 calls) cdiaghg : 78.52s CPU 79.08s WALL ( 7172 calls) cegterg:over : 11.06s CPU 10.80s WALL ( 6927 calls) cegterg:upda : 7.91s CPU 7.63s WALL ( 6927 calls) cegterg:last : 4.89s CPU 4.92s WALL ( 1315 calls) cdiaghg:chol : 3.19s CPU 3.40s WALL ( 7172 calls) cdiaghg:inve : 1.79s CPU 1.71s WALL ( 7172 calls) cdiaghg:para : 4.17s CPU 4.36s WALL ( 14344 calls) Called by h_psi: h_psi:vloc : 139.98s CPU 142.72s WALL ( 7630 calls) h_psi:vnl : 22.16s CPU 22.06s WALL ( 7630 calls) add_vuspsi : 11.60s CPU 11.42s WALL ( 7630 calls) General routines calbec : 10.52s CPU 10.62s WALL ( 7630 calls) fft : 0.01s CPU 0.01s WALL ( 15 calls) fftw : 135.44s CPU 138.19s WALL ( 834332 calls) davcio : 0.14s CPU 0.25s WALL ( 490 calls) Parallel routines fft_scatter : 84.69s CPU 86.65s WALL ( 834347 calls) PWSCF : 5m10.75s CPU 5m27.47s WALL This run was terminated on: 9:36:25 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=