Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Ba2ZnN2.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 97 54 16 2048 856 137 Max 98 55 17 2049 870 139 Sum 3501 1951 577 73751 30961 4981 bravais-lattice index = 14 lattice parameter (alat) = 13.5255 a.u. unit-cell volume = 759.3781 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.525450 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.831741 celldm(5)= -0.831741 celldm(6)= 0.663482 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.663482 0.748193 0.000000 ) a(3) = ( -0.831741 -0.374096 0.410194 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.886779 1.218935 ) b(2) = ( 0.000000 1.336554 1.218935 ) b(3) = ( 0.000000 0.000000 2.437870 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Zn 12.00 65.40900 Zn( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 335 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029851 k( 2) = ( 0.0000000 0.0000000 0.0225729), wk = 0.0029851 k( 3) = ( 0.0000000 0.0000000 0.0451457), wk = 0.0029851 k( 4) = ( 0.0000000 0.0000000 0.0677186), wk = 0.0029851 k( 5) = ( 0.0000000 0.0000000 0.0902915), wk = 0.0029851 k( 6) = ( 0.0000000 0.0000000 0.1128644), wk = 0.0029851 k( 7) = ( 0.0000000 0.0000000 0.1354372), wk = 0.0029851 k( 8) = ( 0.0000000 0.0000000 0.1580101), wk = 0.0029851 k( 9) = ( 0.0000000 0.0000000 0.1805830), wk = 0.0029851 k( 10) = ( 0.0000000 0.0000000 0.2031558), wk = 0.0029851 k( 11) = ( 0.0000000 0.0000000 0.2257287), wk = 0.0029851 k( 12) = ( 0.0000000 0.0000000 0.2483016), wk = 0.0029851 k( 13) = ( 0.0000000 0.0000000 0.2708744), wk = 0.0029851 k( 14) = ( 0.0000000 0.0000000 0.2934473), wk = 0.0029851 k( 15) = ( 0.0000000 0.0000000 0.3160202), wk = 0.0029851 k( 16) = ( 0.0000000 0.0000000 0.3385931), wk = 0.0029851 k( 17) = ( 0.0000000 0.0000000 0.3611659), wk = 0.0029851 k( 18) = ( 0.0000000 0.0000000 0.3837388), wk = 0.0029851 k( 19) = ( 0.0000000 0.0000000 0.4063117), wk = 0.0029851 k( 20) = ( 0.0000000 0.0000000 0.4288845), wk = 0.0029851 k( 21) = ( 0.0000000 0.0000000 0.4514574), wk = 0.0029851 k( 22) = ( 0.0000000 0.0000000 0.4740303), wk = 0.0029851 k( 23) = ( 0.0000000 0.0000000 0.4966031), wk = 0.0029851 k( 24) = ( 0.0000000 0.0000000 0.5191760), wk = 0.0029851 k( 25) = ( 0.0000000 0.0000000 0.5417489), wk = 0.0029851 k( 26) = ( 0.0000000 0.0000000 0.5643218), wk = 0.0029851 k( 27) = ( 0.0000000 0.0000000 0.5868946), wk = 0.0029851 k( 28) = ( 0.0000000 0.0000000 0.6094675), wk = 0.0029851 k( 29) = ( 0.0000000 0.0000000 0.6320404), wk = 0.0029851 k( 30) = ( 0.0000000 0.0000000 0.6546132), wk = 0.0029851 k( 31) = ( 0.0000000 0.0000000 0.6771861), wk = 0.0029851 k( 32) = ( 0.0000000 0.0000000 0.6997590), wk = 0.0029851 k( 33) = ( 0.0000000 0.0000000 0.7223319), wk = 0.0029851 k( 34) = ( 0.0000000 0.0000000 0.7449047), wk = 0.0029851 k( 35) = ( 0.0000000 0.0000000 0.7674776), wk = 0.0029851 k( 36) = ( 0.0000000 0.0000000 0.7900504), wk = 0.0029851 k( 37) = ( 0.0000000 0.0000000 0.8126233), wk = 0.0029851 k( 38) = ( 0.0000000 0.0000000 0.8351962), wk = 0.0029851 k( 39) = ( 0.0000000 0.0000000 0.8577691), wk = 0.0029851 k( 40) = ( 0.0000000 0.0000000 0.8803419), wk = 0.0029851 k( 41) = ( 0.0000000 0.0000000 0.9029148), wk = 0.0029851 k( 42) = ( 0.0000000 0.0000000 0.9254877), wk = 0.0029851 k( 43) = ( 0.0000000 0.0000000 0.9480606), wk = 0.0029851 k( 44) = ( 0.0000000 0.0000000 0.9706334), wk = 0.0029851 k( 45) = ( 0.0000000 0.0000000 0.9932063), wk = 0.0029851 k( 46) = ( 0.0000000 0.0000000 1.0157792), wk = 0.0029851 k( 47) = ( 0.0000000 0.0000000 1.0383520), wk = 0.0029851 k( 48) = ( 0.0000000 0.0000000 1.0609249), wk = 0.0029851 k( 49) = ( 0.0000000 0.0000000 1.0834978), wk = 0.0029851 k( 50) = ( 0.0000000 0.0000000 1.1060706), wk = 0.0029851 k( 51) = ( 0.0000000 0.0000000 1.1286435), wk = 0.0029851 k( 52) = ( 0.0000000 0.0000000 1.1512164), wk = 0.0029851 k( 53) = ( 0.0000000 0.0000000 1.1737892), wk = 0.0029851 k( 54) = ( 0.0000000 0.0000000 1.1963621), wk = 0.0029851 k( 55) = ( 0.0000000 0.0000000 1.2189350), wk = 0.0029851 k( 56) = ( 0.0000000 0.0000000 1.2189350), wk = 0.0029851 k( 57) = ( -0.0084291 0.0187406 1.2189350), wk = 0.0029851 k( 58) = ( -0.0168581 0.0374813 1.2189350), wk = 0.0029851 k( 59) = ( -0.0252872 0.0562219 1.2189350), wk = 0.0029851 k( 60) = ( -0.0337163 0.0749625 1.2189350), wk = 0.0029851 k( 61) = ( -0.0421453 0.0937032 1.2189350), wk = 0.0029851 k( 62) = ( -0.0505744 0.1124438 1.2189350), wk = 0.0029851 k( 63) = ( -0.0505744 0.1124438 1.2189350), wk = 0.0029851 k( 64) = ( -0.0569948 0.1267184 1.2032830), wk = 0.0029851 k( 65) = ( -0.0634152 0.1409930 1.1876310), wk = 0.0029851 k( 66) = ( -0.0698355 0.1552676 1.1719789), wk = 0.0029851 k( 67) = ( -0.0762559 0.1695422 1.1563269), wk = 0.0029851 k( 68) = ( -0.0826763 0.1838168 1.1406749), wk = 0.0029851 k( 69) = ( -0.0890966 0.1980915 1.1250229), wk = 0.0029851 k( 70) = ( -0.0955170 0.2123661 1.1093709), wk = 0.0029851 k( 71) = ( -0.1019373 0.2266407 1.0937189), wk = 0.0029851 k( 72) = ( -0.1083577 0.2409153 1.0780668), wk = 0.0029851 k( 73) = ( -0.1147781 0.2551899 1.0624148), wk = 0.0029851 k( 74) = ( -0.1211984 0.2694645 1.0467628), wk = 0.0029851 k( 75) = ( -0.1276188 0.2837391 1.0311108), wk = 0.0029851 k( 76) = ( -0.1340392 0.2980137 1.0154588), wk = 0.0029851 k( 77) = ( -0.1404595 0.3122883 0.9998068), wk = 0.0029851 k( 78) = ( -0.1468799 0.3265629 0.9841548), wk = 0.0029851 k( 79) = ( -0.1533003 0.3408376 0.9685027), wk = 0.0029851 k( 80) = ( -0.1597206 0.3551122 0.9528507), wk = 0.0029851 k( 81) = ( -0.1661410 0.3693868 0.9371987), wk = 0.0029851 k( 82) = ( -0.1725614 0.3836614 0.9215467), wk = 0.0029851 k( 83) = ( -0.1789817 0.3979360 0.9058947), wk = 0.0029851 k( 84) = ( -0.1854021 0.4122106 0.8902427), wk = 0.0029851 k( 85) = ( -0.1918225 0.4264852 0.8745906), wk = 0.0029851 k( 86) = ( -0.1982428 0.4407598 0.8589386), wk = 0.0029851 k( 87) = ( -0.2046632 0.4550344 0.8432866), wk = 0.0029851 k( 88) = ( -0.2110836 0.4693091 0.8276346), wk = 0.0029851 k( 89) = ( -0.2175039 0.4835837 0.8119826), wk = 0.0029851 k( 90) = ( -0.2239243 0.4978583 0.7963305), wk = 0.0029851 k( 91) = ( -0.2303447 0.5121329 0.7806785), wk = 0.0029851 k( 92) = ( -0.2367650 0.5264075 0.7650265), wk = 0.0029851 k( 93) = ( -0.2431854 0.5406821 0.7493745), wk = 0.0029851 k( 94) = ( -0.2496057 0.5549567 0.7337225), wk = 0.0029851 k( 95) = ( -0.2560261 0.5692313 0.7180705), wk = 0.0029851 k( 96) = ( -0.2624465 0.5835059 0.7024185), wk = 0.0029851 k( 97) = ( -0.2688668 0.5977806 0.6867665), wk = 0.0029851 k( 98) = ( -0.2752872 0.6120552 0.6711144), wk = 0.0029851 k( 99) = ( -0.2752872 0.6120552 0.6711144), wk = 0.0029851 k( 100) = ( -0.2687328 0.5974824 0.6551355), wk = 0.0029851 k( 101) = ( -0.2621783 0.5829097 0.6391566), wk = 0.0029851 k( 102) = ( -0.2556238 0.5683369 0.6231777), wk = 0.0029851 k( 103) = ( -0.2490694 0.5537642 0.6071988), wk = 0.0029851 k( 104) = ( -0.2425149 0.5391914 0.5912198), wk = 0.0029851 k( 105) = ( -0.2359605 0.5246187 0.5752409), wk = 0.0029851 k( 106) = ( -0.2294060 0.5100460 0.5592620), wk = 0.0029851 k( 107) = ( -0.2228516 0.4954732 0.5432831), wk = 0.0029851 k( 108) = ( -0.2162971 0.4809005 0.5273042), wk = 0.0029851 k( 109) = ( -0.2097426 0.4663278 0.5113253), wk = 0.0029851 k( 110) = ( -0.2031882 0.4517550 0.4953464), wk = 0.0029851 k( 111) = ( -0.1966337 0.4371823 0.4793674), wk = 0.0029851 k( 112) = ( -0.1900793 0.4226095 0.4633885), wk = 0.0029851 k( 113) = ( -0.1835248 0.4080368 0.4474096), wk = 0.0029851 k( 114) = ( -0.1769703 0.3934640 0.4314307), wk = 0.0029851 k( 115) = ( -0.1704159 0.3788913 0.4154518), wk = 0.0029851 k( 116) = ( -0.1638614 0.3643186 0.3994729), wk = 0.0029851 k( 117) = ( -0.1573070 0.3497458 0.3834940), wk = 0.0029851 k( 118) = ( -0.1507525 0.3351731 0.3675150), wk = 0.0029851 k( 119) = ( -0.1441981 0.3206003 0.3515361), wk = 0.0029851 k( 120) = ( -0.1376436 0.3060276 0.3355572), wk = 0.0029851 k( 121) = ( -0.1310891 0.2914548 0.3195783), wk = 0.0029851 k( 122) = ( -0.1245347 0.2768821 0.3035994), wk = 0.0029851 k( 123) = ( -0.1179802 0.2623094 0.2876205), wk = 0.0029851 k( 124) = ( -0.1114258 0.2477366 0.2716416), wk = 0.0029851 k( 125) = ( -0.1048713 0.2331639 0.2556626), wk = 0.0029851 k( 126) = ( -0.0983169 0.2185911 0.2396837), wk = 0.0029851 k( 127) = ( -0.0917624 0.2040184 0.2237048), wk = 0.0029851 k( 128) = ( -0.0852080 0.1894457 0.2077259), wk = 0.0029851 k( 129) = ( -0.0786535 0.1748729 0.1917470), wk = 0.0029851 k( 130) = ( -0.0720990 0.1603002 0.1757681), wk = 0.0029851 k( 131) = ( -0.0655446 0.1457274 0.1597891), wk = 0.0029851 k( 132) = ( -0.0589901 0.1311547 0.1438102), wk = 0.0029851 k( 133) = ( -0.0524357 0.1165819 0.1278313), wk = 0.0029851 k( 134) = ( -0.0458812 0.1020092 0.1118524), wk = 0.0029851 k( 135) = ( -0.0393267 0.0874364 0.0958735), wk = 0.0029851 k( 136) = ( -0.0327723 0.0728637 0.0798946), wk = 0.0029851 k( 137) = ( -0.0262178 0.0582910 0.0639157), wk = 0.0029851 k( 138) = ( -0.0196634 0.0437182 0.0479367), wk = 0.0029851 k( 139) = ( -0.0131089 0.0291455 0.0319578), wk = 0.0029851 k( 140) = ( -0.0065545 0.0145727 0.0159789), wk = 0.0029851 k( 141) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029851 k( 142) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029851 k( 143) = ( 0.0200000 0.0089955 -0.0000000), wk = 0.0029851 k( 144) = ( 0.0400000 0.0179910 -0.0000000), wk = 0.0029851 k( 145) = ( 0.0600000 0.0269865 -0.0000000), wk = 0.0029851 k( 146) = ( 0.0800000 0.0359820 -0.0000000), wk = 0.0029851 k( 147) = ( 0.1000000 0.0449775 -0.0000000), wk = 0.0029851 k( 148) = ( 0.1200000 0.0539730 -0.0000000), wk = 0.0029851 k( 149) = ( 0.1400000 0.0629685 -0.0000000), wk = 0.0029851 k( 150) = ( 0.1600000 0.0719640 -0.0000000), wk = 0.0029851 k( 151) = ( 0.1800000 0.0809595 -0.0000000), wk = 0.0029851 k( 152) = ( 0.2000000 0.0899550 -0.0000000), wk = 0.0029851 k( 153) = ( 0.2200000 0.0989505 -0.0000000), wk = 0.0029851 k( 154) = ( 0.2400000 0.1079460 -0.0000000), wk = 0.0029851 k( 155) = ( 0.2600000 0.1169415 -0.0000000), wk = 0.0029851 k( 156) = ( 0.2800000 0.1259370 -0.0000000), wk = 0.0029851 k( 157) = ( 0.3000000 0.1349325 -0.0000000), wk = 0.0029851 k( 158) = ( 0.3200000 0.1439281 -0.0000000), wk = 0.0029851 k( 159) = ( 0.3400000 0.1529236 -0.0000000), wk = 0.0029851 k( 160) = ( 0.3600000 0.1619191 -0.0000000), wk = 0.0029851 k( 161) = ( 0.3800000 0.1709146 -0.0000000), wk = 0.0029851 k( 162) = ( 0.4000000 0.1799101 -0.0000000), wk = 0.0029851 k( 163) = ( 0.4200000 0.1889056 -0.0000000), wk = 0.0029851 k( 164) = ( 0.4400000 0.1979011 -0.0000000), wk = 0.0029851 k( 165) = ( 0.4600000 0.2068966 -0.0000000), wk = 0.0029851 k( 166) = ( 0.4800000 0.2158921 -0.0000000), wk = 0.0029851 k( 167) = ( 0.5000000 0.2248876 -0.0000000), wk = 0.0029851 k( 168) = ( 0.5000000 0.2248876 -0.0000000), wk = 0.0029851 k( 169) = ( 0.4935796 0.2391622 0.0156520), wk = 0.0029851 k( 170) = ( 0.4871593 0.2534368 0.0313040), wk = 0.0029851 k( 171) = ( 0.4807389 0.2677114 0.0469561), wk = 0.0029851 k( 172) = ( 0.4743185 0.2819860 0.0626081), wk = 0.0029851 k( 173) = ( 0.4678982 0.2962606 0.0782601), wk = 0.0029851 k( 174) = ( 0.4614778 0.3105352 0.0939121), wk = 0.0029851 k( 175) = ( 0.4550574 0.3248099 0.1095641), wk = 0.0029851 k( 176) = ( 0.4486371 0.3390845 0.1252161), wk = 0.0029851 k( 177) = ( 0.4422167 0.3533591 0.1408681), wk = 0.0029851 k( 178) = ( 0.4357963 0.3676337 0.1565202), wk = 0.0029851 k( 179) = ( 0.4293760 0.3819083 0.1721722), wk = 0.0029851 k( 180) = ( 0.4229556 0.3961829 0.1878242), wk = 0.0029851 k( 181) = ( 0.4165353 0.4104575 0.2034762), wk = 0.0029851 k( 182) = ( 0.4101149 0.4247321 0.2191282), wk = 0.0029851 k( 183) = ( 0.4036945 0.4390067 0.2347802), wk = 0.0029851 k( 184) = ( 0.3972741 0.4532814 0.2504323), wk = 0.0029851 k( 185) = ( 0.3908538 0.4675560 0.2660843), wk = 0.0029851 k( 186) = ( 0.3844334 0.4818306 0.2817363), wk = 0.0029851 k( 187) = ( 0.3780131 0.4961052 0.2973883), wk = 0.0029851 k( 188) = ( 0.3715927 0.5103798 0.3130403), wk = 0.0029851 k( 189) = ( 0.3651723 0.5246544 0.3286923), wk = 0.0029851 k( 190) = ( 0.3587520 0.5389290 0.3443444), wk = 0.0029851 k( 191) = ( 0.3523316 0.5532036 0.3599964), wk = 0.0029851 k( 192) = ( 0.3459112 0.5674782 0.3756484), wk = 0.0029851 k( 193) = ( 0.3394909 0.5817528 0.3913004), wk = 0.0029851 k( 194) = ( 0.3330705 0.5960275 0.4069524), wk = 0.0029851 k( 195) = ( 0.3266501 0.6103021 0.4226044), wk = 0.0029851 k( 196) = ( 0.3202298 0.6245767 0.4382564), wk = 0.0029851 k( 197) = ( 0.3138094 0.6388513 0.4539085), wk = 0.0029851 k( 198) = ( 0.3073890 0.6531259 0.4695605), wk = 0.0029851 k( 199) = ( 0.3009687 0.6674005 0.4852125), wk = 0.0029851 k( 200) = ( 0.2945483 0.6816751 0.5008645), wk = 0.0029851 k( 201) = ( 0.2881279 0.6959497 0.5165165), wk = 0.0029851 k( 202) = ( 0.2817076 0.7102243 0.5321685), wk = 0.0029851 k( 203) = ( 0.2752872 0.7244990 0.5478206), wk = 0.0029851 k( 204) = ( 0.2752872 0.7244990 0.5478206), wk = 0.0029851 k( 205) = ( 0.2541113 0.7201742 0.5525626), wk = 0.0029851 k( 206) = ( 0.2329353 0.7158494 0.5573047), wk = 0.0029851 k( 207) = ( 0.2117594 0.7115247 0.5620468), wk = 0.0029851 k( 208) = ( 0.1905834 0.7071999 0.5667889), wk = 0.0029851 k( 209) = ( 0.1694075 0.7028752 0.5715309), wk = 0.0029851 k( 210) = ( 0.1482316 0.6985504 0.5762730), wk = 0.0029851 k( 211) = ( 0.1270556 0.6942256 0.5810151), wk = 0.0029851 k( 212) = ( 0.1058797 0.6899009 0.5857571), wk = 0.0029851 k( 213) = ( 0.0847038 0.6855761 0.5904992), wk = 0.0029851 k( 214) = ( 0.0635278 0.6812514 0.5952413), wk = 0.0029851 k( 215) = ( 0.0423519 0.6769266 0.5999834), wk = 0.0029851 k( 216) = ( 0.0211759 0.6726018 0.6047254), wk = 0.0029851 k( 217) = ( 0.0000000 0.6682771 0.6094675), wk = 0.0029851 k( 218) = ( 0.0000000 0.6682771 0.6094675), wk = 0.0029851 k( 219) = ( 0.0065790 0.6536499 0.6255061), wk = 0.0029851 k( 220) = ( 0.0131579 0.6390227 0.6415447), wk = 0.0029851 k( 221) = ( 0.0197368 0.6243955 0.6575833), wk = 0.0029851 k( 222) = ( 0.0263158 0.6097683 0.6736220), wk = 0.0029851 k( 223) = ( 0.0328947 0.5951411 0.6896606), wk = 0.0029851 k( 224) = ( 0.0394737 0.5805139 0.7056992), wk = 0.0029851 k( 225) = ( 0.0460526 0.5658867 0.7217378), wk = 0.0029851 k( 226) = ( 0.0526316 0.5512595 0.7377764), wk = 0.0029851 k( 227) = ( 0.0592105 0.5366323 0.7538151), wk = 0.0029851 k( 228) = ( 0.0657895 0.5220052 0.7698537), wk = 0.0029851 k( 229) = ( 0.0723684 0.5073780 0.7858923), wk = 0.0029851 k( 230) = ( 0.0789474 0.4927508 0.8019309), wk = 0.0029851 k( 231) = ( 0.0855263 0.4781236 0.8179695), wk = 0.0029851 k( 232) = ( 0.0921053 0.4634964 0.8340081), wk = 0.0029851 k( 233) = ( 0.0986842 0.4488692 0.8500468), wk = 0.0029851 k( 234) = ( 0.1052632 0.4342420 0.8660854), wk = 0.0029851 k( 235) = ( 0.1118421 0.4196148 0.8821240), wk = 0.0029851 k( 236) = ( 0.1184210 0.4049876 0.8981626), wk = 0.0029851 k( 237) = ( 0.1250000 0.3903604 0.9142012), wk = 0.0029851 k( 238) = ( 0.1315790 0.3757332 0.9302399), wk = 0.0029851 k( 239) = ( 0.1381579 0.3611061 0.9462785), wk = 0.0029851 k( 240) = ( 0.1447368 0.3464789 0.9623171), wk = 0.0029851 k( 241) = ( 0.1513158 0.3318517 0.9783557), wk = 0.0029851 k( 242) = ( 0.1578947 0.3172245 0.9943943), wk = 0.0029851 k( 243) = ( 0.1644737 0.3025973 1.0104329), wk = 0.0029851 k( 244) = ( 0.1710526 0.2879701 1.0264716), wk = 0.0029851 k( 245) = ( 0.1776316 0.2733429 1.0425102), wk = 0.0029851 k( 246) = ( 0.1842105 0.2587157 1.0585488), wk = 0.0029851 k( 247) = ( 0.1907895 0.2440885 1.0745874), wk = 0.0029851 k( 248) = ( 0.1973684 0.2294613 1.0906260), wk = 0.0029851 k( 249) = ( 0.2039474 0.2148341 1.1066647), wk = 0.0029851 k( 250) = ( 0.2105263 0.2002069 1.1227033), wk = 0.0029851 k( 251) = ( 0.2171053 0.1855798 1.1387419), wk = 0.0029851 k( 252) = ( 0.2236842 0.1709526 1.1547805), wk = 0.0029851 k( 253) = ( 0.2302632 0.1563254 1.1708191), wk = 0.0029851 k( 254) = ( 0.2368421 0.1416982 1.1868578), wk = 0.0029851 k( 255) = ( 0.2434210 0.1270710 1.2028964), wk = 0.0029851 k( 256) = ( 0.2500000 0.1124438 1.2189350), wk = 0.0029851 k( 257) = ( 0.2500000 0.1124438 1.2189350), wk = 0.0029851 k( 258) = ( 0.2678571 0.1204755 1.2101283), wk = 0.0029851 k( 259) = ( 0.2857143 0.1285072 1.2013216), wk = 0.0029851 k( 260) = ( 0.3035714 0.1365389 1.1925149), wk = 0.0029851 k( 261) = ( 0.3214286 0.1445706 1.1837082), wk = 0.0029851 k( 262) = ( 0.3392857 0.1526023 1.1749015), wk = 0.0029851 k( 263) = ( 0.3571429 0.1606340 1.1660948), wk = 0.0029851 k( 264) = ( 0.3750000 0.1686657 1.1572881), wk = 0.0029851 k( 265) = ( 0.3928571 0.1766974 1.1484814), wk = 0.0029851 k( 266) = ( 0.4107143 0.1847291 1.1396746), wk = 0.0029851 k( 267) = ( 0.4285714 0.1927608 1.1308679), wk = 0.0029851 k( 268) = ( 0.4464286 0.2007925 1.1220612), wk = 0.0029851 k( 269) = ( 0.4642857 0.2088242 1.1132545), wk = 0.0029851 k( 270) = ( 0.4821429 0.2168559 1.1044478), wk = 0.0029851 k( 271) = ( 0.5000000 0.2248876 1.0956411), wk = 0.0029851 k( 272) = ( 0.5000000 0.2248876 1.0956411), wk = 0.0029851 k( 273) = ( 0.5000000 0.2248876 1.0732811), wk = 0.0029851 k( 274) = ( 0.5000000 0.2248876 1.0509211), wk = 0.0029851 k( 275) = ( 0.5000000 0.2248876 1.0285610), wk = 0.0029851 k( 276) = ( 0.5000000 0.2248876 1.0062010), wk = 0.0029851 k( 277) = ( 0.5000000 0.2248876 0.9838410), wk = 0.0029851 k( 278) = ( 0.5000000 0.2248876 0.9614810), wk = 0.0029851 k( 279) = ( 0.5000000 0.2248876 0.9391210), wk = 0.0029851 k( 280) = ( 0.5000000 0.2248876 0.9167609), wk = 0.0029851 k( 281) = ( 0.5000000 0.2248876 0.8944009), wk = 0.0029851 k( 282) = ( 0.5000000 0.2248876 0.8720409), wk = 0.0029851 k( 283) = ( 0.5000000 0.2248876 0.8496809), wk = 0.0029851 k( 284) = ( 0.5000000 0.2248876 0.8273208), wk = 0.0029851 k( 285) = ( 0.5000000 0.2248876 0.8049608), wk = 0.0029851 k( 286) = ( 0.5000000 0.2248876 0.7826008), wk = 0.0029851 k( 287) = ( 0.5000000 0.2248876 0.7602408), wk = 0.0029851 k( 288) = ( 0.5000000 0.2248876 0.7378808), wk = 0.0029851 k( 289) = ( 0.5000000 0.2248876 0.7155207), wk = 0.0029851 k( 290) = ( 0.5000000 0.2248876 0.6931607), wk = 0.0029851 k( 291) = ( 0.5000000 0.2248876 0.6708007), wk = 0.0029851 k( 292) = ( 0.5000000 0.2248876 0.6484407), wk = 0.0029851 k( 293) = ( 0.5000000 0.2248876 0.6260807), wk = 0.0029851 k( 294) = ( 0.5000000 0.2248876 0.6037206), wk = 0.0029851 k( 295) = ( 0.5000000 0.2248876 0.5813606), wk = 0.0029851 k( 296) = ( 0.5000000 0.2248876 0.5590006), wk = 0.0029851 k( 297) = ( 0.5000000 0.2248876 0.5366405), wk = 0.0029851 k( 298) = ( 0.5000000 0.2248876 0.5142805), wk = 0.0029851 k( 299) = ( 0.5000000 0.2248876 0.4919205), wk = 0.0029851 k( 300) = ( 0.5000000 0.2248876 0.4695605), wk = 0.0029851 k( 301) = ( 0.5000000 0.2248876 0.4472005), wk = 0.0029851 k( 302) = ( 0.5000000 0.2248876 0.4248404), wk = 0.0029851 k( 303) = ( 0.5000000 0.2248876 0.4024804), wk = 0.0029851 k( 304) = ( 0.5000000 0.2248876 0.3801204), wk = 0.0029851 k( 305) = ( 0.5000000 0.2248876 0.3577604), wk = 0.0029851 k( 306) = ( 0.5000000 0.2248876 0.3354003), wk = 0.0029851 k( 307) = ( 0.5000000 0.2248876 0.3130403), wk = 0.0029851 k( 308) = ( 0.5000000 0.2248876 0.2906803), wk = 0.0029851 k( 309) = ( 0.5000000 0.2248876 0.2683203), wk = 0.0029851 k( 310) = ( 0.5000000 0.2248876 0.2459603), wk = 0.0029851 k( 311) = ( 0.5000000 0.2248876 0.2236002), wk = 0.0029851 k( 312) = ( 0.5000000 0.2248876 0.2012402), wk = 0.0029851 k( 313) = ( 0.5000000 0.2248876 0.1788802), wk = 0.0029851 k( 314) = ( 0.5000000 0.2248876 0.1565202), wk = 0.0029851 k( 315) = ( 0.5000000 0.2248876 0.1341601), wk = 0.0029851 k( 316) = ( 0.5000000 0.2248876 0.1118001), wk = 0.0029851 k( 317) = ( 0.5000000 0.2248876 0.0894401), wk = 0.0029851 k( 318) = ( 0.5000000 0.2248876 0.0670801), wk = 0.0029851 k( 319) = ( 0.5000000 0.2248876 0.0447200), wk = 0.0029851 k( 320) = ( 0.5000000 0.2248876 0.0223600), wk = 0.0029851 k( 321) = ( 0.5000000 0.2248876 -0.0000000), wk = 0.0029851 k( 322) = ( 0.0000000 0.0000000 1.2189350), wk = 0.0029851 k( 323) = ( 0.0192308 0.0086495 1.2189350), wk = 0.0029851 k( 324) = ( 0.0384615 0.0172990 1.2189350), wk = 0.0029851 k( 325) = ( 0.0576923 0.0259486 1.2189350), wk = 0.0029851 k( 326) = ( 0.0769231 0.0345981 1.2189350), wk = 0.0029851 k( 327) = ( 0.0961538 0.0432476 1.2189350), wk = 0.0029851 k( 328) = ( 0.1153846 0.0518971 1.2189350), wk = 0.0029851 k( 329) = ( 0.1346154 0.0605467 1.2189350), wk = 0.0029851 k( 330) = ( 0.1538461 0.0691962 1.2189350), wk = 0.0029851 k( 331) = ( 0.1730769 0.0778457 1.2189350), wk = 0.0029851 k( 332) = ( 0.1923077 0.0864952 1.2189350), wk = 0.0029851 k( 333) = ( 0.2115385 0.0951447 1.2189350), wk = 0.0029851 k( 334) = ( 0.2307692 0.1037943 1.2189350), wk = 0.0029851 k( 335) = ( 0.2500000 0.1124438 1.2189350), wk = 0.0029851 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029851 k( 2) = ( 0.0000000 0.0000000 0.0092593), wk = 0.0029851 k( 3) = ( 0.0000000 0.0000000 0.0185185), wk = 0.0029851 k( 4) = ( 0.0000000 0.0000000 0.0277778), wk = 0.0029851 k( 5) = ( 0.0000000 0.0000000 0.0370370), wk = 0.0029851 k( 6) = ( 0.0000000 0.0000000 0.0462963), wk = 0.0029851 k( 7) = ( 0.0000000 0.0000000 0.0555556), wk = 0.0029851 k( 8) = ( 0.0000000 0.0000000 0.0648148), wk = 0.0029851 k( 9) = ( 0.0000000 0.0000000 0.0740741), wk = 0.0029851 k( 10) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0029851 k( 11) = ( 0.0000000 0.0000000 0.0925926), wk = 0.0029851 k( 12) = ( 0.0000000 0.0000000 0.1018518), wk = 0.0029851 k( 13) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0029851 k( 14) = ( 0.0000000 0.0000000 0.1203704), wk = 0.0029851 k( 15) = ( 0.0000000 0.0000000 0.1296296), wk = 0.0029851 k( 16) = ( 0.0000000 0.0000000 0.1388889), wk = 0.0029851 k( 17) = ( 0.0000000 0.0000000 0.1481481), wk = 0.0029851 k( 18) = ( 0.0000000 0.0000000 0.1574074), wk = 0.0029851 k( 19) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0029851 k( 20) = ( 0.0000000 0.0000000 0.1759259), wk = 0.0029851 k( 21) = ( 0.0000000 0.0000000 0.1851852), wk = 0.0029851 k( 22) = ( 0.0000000 0.0000000 0.1944444), wk = 0.0029851 k( 23) = ( 0.0000000 0.0000000 0.2037037), wk = 0.0029851 k( 24) = ( 0.0000000 0.0000000 0.2129630), wk = 0.0029851 k( 25) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0029851 k( 26) = ( 0.0000000 0.0000000 0.2314815), wk = 0.0029851 k( 27) = ( 0.0000000 0.0000000 0.2407407), wk = 0.0029851 k( 28) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0029851 k( 29) = ( 0.0000000 0.0000000 0.2592593), wk = 0.0029851 k( 30) = ( 0.0000000 0.0000000 0.2685185), wk = 0.0029851 k( 31) = ( 0.0000000 0.0000000 0.2777778), wk = 0.0029851 k( 32) = ( 0.0000000 0.0000000 0.2870370), wk = 0.0029851 k( 33) = ( 0.0000000 0.0000000 0.2962963), wk = 0.0029851 k( 34) = ( 0.0000000 0.0000000 0.3055556), wk = 0.0029851 k( 35) = ( 0.0000000 0.0000000 0.3148148), wk = 0.0029851 k( 36) = ( 0.0000000 0.0000000 0.3240741), wk = 0.0029851 k( 37) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0029851 k( 38) = ( 0.0000000 0.0000000 0.3425926), wk = 0.0029851 k( 39) = ( 0.0000000 0.0000000 0.3518519), wk = 0.0029851 k( 40) = ( 0.0000000 0.0000000 0.3611111), wk = 0.0029851 k( 41) = ( 0.0000000 0.0000000 0.3703704), wk = 0.0029851 k( 42) = ( 0.0000000 0.0000000 0.3796296), wk = 0.0029851 k( 43) = ( 0.0000000 0.0000000 0.3888889), wk = 0.0029851 k( 44) = ( 0.0000000 0.0000000 0.3981481), wk = 0.0029851 k( 45) = ( 0.0000000 0.0000000 0.4074074), wk = 0.0029851 k( 46) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0029851 k( 47) = ( 0.0000000 0.0000000 0.4259259), wk = 0.0029851 k( 48) = ( 0.0000000 0.0000000 0.4351852), wk = 0.0029851 k( 49) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0029851 k( 50) = ( 0.0000000 0.0000000 0.4537037), wk = 0.0029851 k( 51) = ( 0.0000000 0.0000000 0.4629630), wk = 0.0029851 k( 52) = ( 0.0000000 0.0000000 0.4722222), wk = 0.0029851 k( 53) = ( 0.0000000 0.0000000 0.4814815), wk = 0.0029851 k( 54) = ( 0.0000000 0.0000000 0.4907407), wk = 0.0029851 k( 55) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029851 k( 56) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029851 k( 57) = ( -0.0084291 0.0084291 0.5000000), wk = 0.0029851 k( 58) = ( -0.0168581 0.0168581 0.5000000), wk = 0.0029851 k( 59) = ( -0.0252872 0.0252872 0.5000000), wk = 0.0029851 k( 60) = ( -0.0337163 0.0337163 0.5000000), wk = 0.0029851 k( 61) = ( -0.0421453 0.0421453 0.5000000), wk = 0.0029851 k( 62) = ( -0.0505744 0.0505744 0.5000000), wk = 0.0029851 k( 63) = ( -0.0505744 0.0505744 0.5000000), wk = 0.0029851 k( 64) = ( -0.0569948 0.0569948 0.4935796), wk = 0.0029851 k( 65) = ( -0.0634152 0.0634152 0.4871593), wk = 0.0029851 k( 66) = ( -0.0698355 0.0698355 0.4807389), wk = 0.0029851 k( 67) = ( -0.0762559 0.0762559 0.4743185), wk = 0.0029851 k( 68) = ( -0.0826763 0.0826763 0.4678982), wk = 0.0029851 k( 69) = ( -0.0890966 0.0890966 0.4614778), wk = 0.0029851 k( 70) = ( -0.0955170 0.0955170 0.4550574), wk = 0.0029851 k( 71) = ( -0.1019373 0.1019373 0.4486371), wk = 0.0029851 k( 72) = ( -0.1083577 0.1083577 0.4422167), wk = 0.0029851 k( 73) = ( -0.1147781 0.1147781 0.4357963), wk = 0.0029851 k( 74) = ( -0.1211984 0.1211984 0.4293760), wk = 0.0029851 k( 75) = ( -0.1276188 0.1276188 0.4229556), wk = 0.0029851 k( 76) = ( -0.1340392 0.1340392 0.4165353), wk = 0.0029851 k( 77) = ( -0.1404595 0.1404595 0.4101149), wk = 0.0029851 k( 78) = ( -0.1468799 0.1468799 0.4036945), wk = 0.0029851 k( 79) = ( -0.1533003 0.1533003 0.3972741), wk = 0.0029851 k( 80) = ( -0.1597206 0.1597206 0.3908538), wk = 0.0029851 k( 81) = ( -0.1661410 0.1661410 0.3844334), wk = 0.0029851 k( 82) = ( -0.1725614 0.1725614 0.3780131), wk = 0.0029851 k( 83) = ( -0.1789817 0.1789817 0.3715927), wk = 0.0029851 k( 84) = ( -0.1854021 0.1854021 0.3651723), wk = 0.0029851 k( 85) = ( -0.1918225 0.1918225 0.3587520), wk = 0.0029851 k( 86) = ( -0.1982428 0.1982428 0.3523316), wk = 0.0029851 k( 87) = ( -0.2046632 0.2046632 0.3459112), wk = 0.0029851 k( 88) = ( -0.2110836 0.2110836 0.3394909), wk = 0.0029851 k( 89) = ( -0.2175039 0.2175039 0.3330705), wk = 0.0029851 k( 90) = ( -0.2239243 0.2239243 0.3266501), wk = 0.0029851 k( 91) = ( -0.2303447 0.2303447 0.3202298), wk = 0.0029851 k( 92) = ( -0.2367650 0.2367650 0.3138094), wk = 0.0029851 k( 93) = ( -0.2431854 0.2431854 0.3073890), wk = 0.0029851 k( 94) = ( -0.2496057 0.2496057 0.3009687), wk = 0.0029851 k( 95) = ( -0.2560261 0.2560261 0.2945483), wk = 0.0029851 k( 96) = ( -0.2624465 0.2624465 0.2881279), wk = 0.0029851 k( 97) = ( -0.2688668 0.2688668 0.2817076), wk = 0.0029851 k( 98) = ( -0.2752872 0.2752872 0.2752872), wk = 0.0029851 k( 99) = ( -0.2752872 0.2752872 0.2752872), wk = 0.0029851 k( 100) = ( -0.2687328 0.2687328 0.2687328), wk = 0.0029851 k( 101) = ( -0.2621783 0.2621783 0.2621783), wk = 0.0029851 k( 102) = ( -0.2556238 0.2556238 0.2556238), wk = 0.0029851 k( 103) = ( -0.2490694 0.2490694 0.2490694), wk = 0.0029851 k( 104) = ( -0.2425149 0.2425149 0.2425149), wk = 0.0029851 k( 105) = ( -0.2359605 0.2359605 0.2359605), wk = 0.0029851 k( 106) = ( -0.2294060 0.2294060 0.2294060), wk = 0.0029851 k( 107) = ( -0.2228516 0.2228516 0.2228515), wk = 0.0029851 k( 108) = ( -0.2162971 0.2162971 0.2162971), wk = 0.0029851 k( 109) = ( -0.2097426 0.2097426 0.2097426), wk = 0.0029851 k( 110) = ( -0.2031882 0.2031882 0.2031882), wk = 0.0029851 k( 111) = ( -0.1966337 0.1966337 0.1966337), wk = 0.0029851 k( 112) = ( -0.1900793 0.1900793 0.1900793), wk = 0.0029851 k( 113) = ( -0.1835248 0.1835248 0.1835248), wk = 0.0029851 k( 114) = ( -0.1769703 0.1769704 0.1769703), wk = 0.0029851 k( 115) = ( -0.1704159 0.1704159 0.1704159), wk = 0.0029851 k( 116) = ( -0.1638614 0.1638614 0.1638614), wk = 0.0029851 k( 117) = ( -0.1573070 0.1573070 0.1573070), wk = 0.0029851 k( 118) = ( -0.1507525 0.1507525 0.1507525), wk = 0.0029851 k( 119) = ( -0.1441981 0.1441981 0.1441981), wk = 0.0029851 k( 120) = ( -0.1376436 0.1376436 0.1376436), wk = 0.0029851 k( 121) = ( -0.1310891 0.1310891 0.1310891), wk = 0.0029851 k( 122) = ( -0.1245347 0.1245347 0.1245347), wk = 0.0029851 k( 123) = ( -0.1179802 0.1179802 0.1179802), wk = 0.0029851 k( 124) = ( -0.1114258 0.1114258 0.1114258), wk = 0.0029851 k( 125) = ( -0.1048713 0.1048713 0.1048713), wk = 0.0029851 k( 126) = ( -0.0983169 0.0983169 0.0983169), wk = 0.0029851 k( 127) = ( -0.0917624 0.0917624 0.0917624), wk = 0.0029851 k( 128) = ( -0.0852080 0.0852080 0.0852080), wk = 0.0029851 k( 129) = ( -0.0786535 0.0786535 0.0786535), wk = 0.0029851 k( 130) = ( -0.0720990 0.0720990 0.0720990), wk = 0.0029851 k( 131) = ( -0.0655446 0.0655446 0.0655446), wk = 0.0029851 k( 132) = ( -0.0589901 0.0589901 0.0589901), wk = 0.0029851 k( 133) = ( -0.0524357 0.0524357 0.0524357), wk = 0.0029851 k( 134) = ( -0.0458812 0.0458812 0.0458812), wk = 0.0029851 k( 135) = ( -0.0393267 0.0393267 0.0393267), wk = 0.0029851 k( 136) = ( -0.0327723 0.0327723 0.0327723), wk = 0.0029851 k( 137) = ( -0.0262178 0.0262178 0.0262178), wk = 0.0029851 k( 138) = ( -0.0196634 0.0196634 0.0196634), wk = 0.0029851 k( 139) = ( -0.0131089 0.0131089 0.0131089), wk = 0.0029851 k( 140) = ( -0.0065545 0.0065545 0.0065545), wk = 0.0029851 k( 141) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029851 k( 142) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029851 k( 143) = ( 0.0200000 0.0200000 -0.0200000), wk = 0.0029851 k( 144) = ( 0.0400000 0.0400000 -0.0400000), wk = 0.0029851 k( 145) = ( 0.0600000 0.0600000 -0.0600000), wk = 0.0029851 k( 146) = ( 0.0800000 0.0800000 -0.0800000), wk = 0.0029851 k( 147) = ( 0.1000000 0.1000000 -0.1000000), wk = 0.0029851 k( 148) = ( 0.1200000 0.1200000 -0.1200000), wk = 0.0029851 k( 149) = ( 0.1400000 0.1400000 -0.1400000), wk = 0.0029851 k( 150) = ( 0.1600000 0.1600000 -0.1600000), wk = 0.0029851 k( 151) = ( 0.1800000 0.1800000 -0.1800000), wk = 0.0029851 k( 152) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0029851 k( 153) = ( 0.2200000 0.2200000 -0.2200000), wk = 0.0029851 k( 154) = ( 0.2400000 0.2400000 -0.2400000), wk = 0.0029851 k( 155) = ( 0.2600000 0.2600000 -0.2600000), wk = 0.0029851 k( 156) = ( 0.2800000 0.2800000 -0.2800000), wk = 0.0029851 k( 157) = ( 0.3000000 0.3000000 -0.3000000), wk = 0.0029851 k( 158) = ( 0.3200000 0.3200000 -0.3200000), wk = 0.0029851 k( 159) = ( 0.3400000 0.3400000 -0.3400000), wk = 0.0029851 k( 160) = ( 0.3600000 0.3600000 -0.3600000), wk = 0.0029851 k( 161) = ( 0.3800000 0.3800000 -0.3800000), wk = 0.0029851 k( 162) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0029851 k( 163) = ( 0.4200000 0.4200000 -0.4200000), wk = 0.0029851 k( 164) = ( 0.4400000 0.4400000 -0.4400000), wk = 0.0029851 k( 165) = ( 0.4600000 0.4600000 -0.4600000), wk = 0.0029851 k( 166) = ( 0.4800000 0.4800000 -0.4800000), wk = 0.0029851 k( 167) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0029851 k( 168) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0029851 k( 169) = ( 0.4935796 0.5064204 -0.4935796), wk = 0.0029851 k( 170) = ( 0.4871593 0.5128407 -0.4871593), wk = 0.0029851 k( 171) = ( 0.4807389 0.5192611 -0.4807389), wk = 0.0029851 k( 172) = ( 0.4743185 0.5256815 -0.4743185), wk = 0.0029851 k( 173) = ( 0.4678982 0.5321018 -0.4678982), wk = 0.0029851 k( 174) = ( 0.4614778 0.5385222 -0.4614778), wk = 0.0029851 k( 175) = ( 0.4550574 0.5449426 -0.4550574), wk = 0.0029851 k( 176) = ( 0.4486371 0.5513629 -0.4486371), wk = 0.0029851 k( 177) = ( 0.4422167 0.5577833 -0.4422167), wk = 0.0029851 k( 178) = ( 0.4357963 0.5642036 -0.4357963), wk = 0.0029851 k( 179) = ( 0.4293760 0.5706240 -0.4293760), wk = 0.0029851 k( 180) = ( 0.4229556 0.5770444 -0.4229556), wk = 0.0029851 k( 181) = ( 0.4165353 0.5834647 -0.4165352), wk = 0.0029851 k( 182) = ( 0.4101149 0.5898851 -0.4101149), wk = 0.0029851 k( 183) = ( 0.4036945 0.5963055 -0.4036945), wk = 0.0029851 k( 184) = ( 0.3972741 0.6027258 -0.3972741), wk = 0.0029851 k( 185) = ( 0.3908538 0.6091462 -0.3908538), wk = 0.0029851 k( 186) = ( 0.3844334 0.6155666 -0.3844334), wk = 0.0029851 k( 187) = ( 0.3780131 0.6219869 -0.3780131), wk = 0.0029851 k( 188) = ( 0.3715927 0.6284073 -0.3715927), wk = 0.0029851 k( 189) = ( 0.3651723 0.6348277 -0.3651723), wk = 0.0029851 k( 190) = ( 0.3587520 0.6412480 -0.3587520), wk = 0.0029851 k( 191) = ( 0.3523316 0.6476684 -0.3523316), wk = 0.0029851 k( 192) = ( 0.3459112 0.6540888 -0.3459112), wk = 0.0029851 k( 193) = ( 0.3394909 0.6605091 -0.3394909), wk = 0.0029851 k( 194) = ( 0.3330705 0.6669295 -0.3330705), wk = 0.0029851 k( 195) = ( 0.3266501 0.6733499 -0.3266501), wk = 0.0029851 k( 196) = ( 0.3202298 0.6797702 -0.3202298), wk = 0.0029851 k( 197) = ( 0.3138094 0.6861906 -0.3138094), wk = 0.0029851 k( 198) = ( 0.3073890 0.6926110 -0.3073890), wk = 0.0029851 k( 199) = ( 0.3009687 0.6990313 -0.3009687), wk = 0.0029851 k( 200) = ( 0.2945483 0.7054517 -0.2945483), wk = 0.0029851 k( 201) = ( 0.2881279 0.7118721 -0.2881279), wk = 0.0029851 k( 202) = ( 0.2817076 0.7182924 -0.2817076), wk = 0.0029851 k( 203) = ( 0.2752872 0.7247128 -0.2752872), wk = 0.0029851 k( 204) = ( 0.2752872 0.7247128 -0.2752872), wk = 0.0029851 k( 205) = ( 0.2541113 0.7074272 -0.2541113), wk = 0.0029851 k( 206) = ( 0.2329353 0.6901416 -0.2329353), wk = 0.0029851 k( 207) = ( 0.2117594 0.6728560 -0.2117594), wk = 0.0029851 k( 208) = ( 0.1905834 0.6555704 -0.1905834), wk = 0.0029851 k( 209) = ( 0.1694075 0.6382848 -0.1694075), wk = 0.0029851 k( 210) = ( 0.1482316 0.6209992 -0.1482316), wk = 0.0029851 k( 211) = ( 0.1270556 0.6037136 -0.1270556), wk = 0.0029851 k( 212) = ( 0.1058797 0.5864280 -0.1058797), wk = 0.0029851 k( 213) = ( 0.0847038 0.5691424 -0.0847038), wk = 0.0029851 k( 214) = ( 0.0635278 0.5518568 -0.0635278), wk = 0.0029851 k( 215) = ( 0.0423519 0.5345712 -0.0423519), wk = 0.0029851 k( 216) = ( 0.0211759 0.5172856 -0.0211759), wk = 0.0029851 k( 217) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0029851 k( 218) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0029851 k( 219) = ( 0.0065790 0.4934210 0.0065790), wk = 0.0029851 k( 220) = ( 0.0131579 0.4868421 0.0131579), wk = 0.0029851 k( 221) = ( 0.0197368 0.4802632 0.0197368), wk = 0.0029851 k( 222) = ( 0.0263158 0.4736842 0.0263158), wk = 0.0029851 k( 223) = ( 0.0328947 0.4671053 0.0328947), wk = 0.0029851 k( 224) = ( 0.0394737 0.4605263 0.0394737), wk = 0.0029851 k( 225) = ( 0.0460526 0.4539474 0.0460526), wk = 0.0029851 k( 226) = ( 0.0526316 0.4473684 0.0526316), wk = 0.0029851 k( 227) = ( 0.0592105 0.4407895 0.0592105), wk = 0.0029851 k( 228) = ( 0.0657895 0.4342105 0.0657895), wk = 0.0029851 k( 229) = ( 0.0723684 0.4276316 0.0723684), wk = 0.0029851 k( 230) = ( 0.0789474 0.4210526 0.0789474), wk = 0.0029851 k( 231) = ( 0.0855263 0.4144737 0.0855263), wk = 0.0029851 k( 232) = ( 0.0921053 0.4078947 0.0921053), wk = 0.0029851 k( 233) = ( 0.0986842 0.4013158 0.0986842), wk = 0.0029851 k( 234) = ( 0.1052632 0.3947368 0.1052632), wk = 0.0029851 k( 235) = ( 0.1118421 0.3881579 0.1118421), wk = 0.0029851 k( 236) = ( 0.1184210 0.3815789 0.1184210), wk = 0.0029851 k( 237) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0029851 k( 238) = ( 0.1315790 0.3684211 0.1315789), wk = 0.0029851 k( 239) = ( 0.1381579 0.3618421 0.1381579), wk = 0.0029851 k( 240) = ( 0.1447368 0.3552632 0.1447368), wk = 0.0029851 k( 241) = ( 0.1513158 0.3486842 0.1513158), wk = 0.0029851 k( 242) = ( 0.1578947 0.3421053 0.1578947), wk = 0.0029851 k( 243) = ( 0.1644737 0.3355263 0.1644737), wk = 0.0029851 k( 244) = ( 0.1710526 0.3289474 0.1710526), wk = 0.0029851 k( 245) = ( 0.1776316 0.3223684 0.1776316), wk = 0.0029851 k( 246) = ( 0.1842105 0.3157895 0.1842105), wk = 0.0029851 k( 247) = ( 0.1907895 0.3092105 0.1907895), wk = 0.0029851 k( 248) = ( 0.1973684 0.3026316 0.1973684), wk = 0.0029851 k( 249) = ( 0.2039474 0.2960526 0.2039474), wk = 0.0029851 k( 250) = ( 0.2105263 0.2894737 0.2105263), wk = 0.0029851 k( 251) = ( 0.2171053 0.2828947 0.2171053), wk = 0.0029851 k( 252) = ( 0.2236842 0.2763158 0.2236842), wk = 0.0029851 k( 253) = ( 0.2302632 0.2697368 0.2302632), wk = 0.0029851 k( 254) = ( 0.2368421 0.2631579 0.2368421), wk = 0.0029851 k( 255) = ( 0.2434210 0.2565789 0.2434210), wk = 0.0029851 k( 256) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029851 k( 257) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029851 k( 258) = ( 0.2678571 0.2678571 0.2285304), wk = 0.0029851 k( 259) = ( 0.2857143 0.2857143 0.2070608), wk = 0.0029851 k( 260) = ( 0.3035714 0.3035714 0.1855912), wk = 0.0029851 k( 261) = ( 0.3214286 0.3214286 0.1641216), wk = 0.0029851 k( 262) = ( 0.3392857 0.3392857 0.1426520), wk = 0.0029851 k( 263) = ( 0.3571429 0.3571429 0.1211824), wk = 0.0029851 k( 264) = ( 0.3750000 0.3750000 0.0997128), wk = 0.0029851 k( 265) = ( 0.3928571 0.3928571 0.0782432), wk = 0.0029851 k( 266) = ( 0.4107143 0.4107143 0.0567736), wk = 0.0029851 k( 267) = ( 0.4285714 0.4285714 0.0353040), wk = 0.0029851 k( 268) = ( 0.4464286 0.4464286 0.0138344), wk = 0.0029851 k( 269) = ( 0.4642857 0.4642857 -0.0076352), wk = 0.0029851 k( 270) = ( 0.4821429 0.4821429 -0.0291048), wk = 0.0029851 k( 271) = ( 0.5000000 0.5000000 -0.0505744), wk = 0.0029851 k( 272) = ( 0.5000000 0.5000000 -0.0505744), wk = 0.0029851 k( 273) = ( 0.5000000 0.5000000 -0.0597464), wk = 0.0029851 k( 274) = ( 0.5000000 0.5000000 -0.0689183), wk = 0.0029851 k( 275) = ( 0.5000000 0.5000000 -0.0780903), wk = 0.0029851 k( 276) = ( 0.5000000 0.5000000 -0.0872622), wk = 0.0029851 k( 277) = ( 0.5000000 0.5000000 -0.0964342), wk = 0.0029851 k( 278) = ( 0.5000000 0.5000000 -0.1056061), wk = 0.0029851 k( 279) = ( 0.5000000 0.5000000 -0.1147781), wk = 0.0029851 k( 280) = ( 0.5000000 0.5000000 -0.1239500), wk = 0.0029851 k( 281) = ( 0.5000000 0.5000000 -0.1331220), wk = 0.0029851 k( 282) = ( 0.5000000 0.5000000 -0.1422939), wk = 0.0029851 k( 283) = ( 0.5000000 0.5000000 -0.1514659), wk = 0.0029851 k( 284) = ( 0.5000000 0.5000000 -0.1606378), wk = 0.0029851 k( 285) = ( 0.5000000 0.5000000 -0.1698098), wk = 0.0029851 k( 286) = ( 0.5000000 0.5000000 -0.1789817), wk = 0.0029851 k( 287) = ( 0.5000000 0.5000000 -0.1881537), wk = 0.0029851 k( 288) = ( 0.5000000 0.5000000 -0.1973256), wk = 0.0029851 k( 289) = ( 0.5000000 0.5000000 -0.2064976), wk = 0.0029851 k( 290) = ( 0.5000000 0.5000000 -0.2156695), wk = 0.0029851 k( 291) = ( 0.5000000 0.5000000 -0.2248415), wk = 0.0029851 k( 292) = ( 0.5000000 0.5000000 -0.2340134), wk = 0.0029851 k( 293) = ( 0.5000000 0.5000000 -0.2431854), wk = 0.0029851 k( 294) = ( 0.5000000 0.5000000 -0.2523573), wk = 0.0029851 k( 295) = ( 0.5000000 0.5000000 -0.2615293), wk = 0.0029851 k( 296) = ( 0.5000000 0.5000000 -0.2707012), wk = 0.0029851 k( 297) = ( 0.5000000 0.5000000 -0.2798732), wk = 0.0029851 k( 298) = ( 0.5000000 0.5000000 -0.2890451), wk = 0.0029851 k( 299) = ( 0.5000000 0.5000000 -0.2982171), wk = 0.0029851 k( 300) = ( 0.5000000 0.5000000 -0.3073890), wk = 0.0029851 k( 301) = ( 0.5000000 0.5000000 -0.3165610), wk = 0.0029851 k( 302) = ( 0.5000000 0.5000000 -0.3257329), wk = 0.0029851 k( 303) = ( 0.5000000 0.5000000 -0.3349049), wk = 0.0029851 k( 304) = ( 0.5000000 0.5000000 -0.3440768), wk = 0.0029851 k( 305) = ( 0.5000000 0.5000000 -0.3532488), wk = 0.0029851 k( 306) = ( 0.5000000 0.5000000 -0.3624207), wk = 0.0029851 k( 307) = ( 0.5000000 0.5000000 -0.3715927), wk = 0.0029851 k( 308) = ( 0.5000000 0.5000000 -0.3807646), wk = 0.0029851 k( 309) = ( 0.5000000 0.5000000 -0.3899366), wk = 0.0029851 k( 310) = ( 0.5000000 0.5000000 -0.3991085), wk = 0.0029851 k( 311) = ( 0.5000000 0.5000000 -0.4082805), wk = 0.0029851 k( 312) = ( 0.5000000 0.5000000 -0.4174524), wk = 0.0029851 k( 313) = ( 0.5000000 0.5000000 -0.4266244), wk = 0.0029851 k( 314) = ( 0.5000000 0.5000000 -0.4357963), wk = 0.0029851 k( 315) = ( 0.5000000 0.5000000 -0.4449683), wk = 0.0029851 k( 316) = ( 0.5000000 0.5000000 -0.4541402), wk = 0.0029851 k( 317) = ( 0.5000000 0.5000000 -0.4633122), wk = 0.0029851 k( 318) = ( 0.5000000 0.5000000 -0.4724841), wk = 0.0029851 k( 319) = ( 0.5000000 0.5000000 -0.4816561), wk = 0.0029851 k( 320) = ( 0.5000000 0.5000000 -0.4908280), wk = 0.0029851 k( 321) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0029851 k( 322) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029851 k( 323) = ( 0.0192308 0.0192308 0.4807692), wk = 0.0029851 k( 324) = ( 0.0384615 0.0384615 0.4615385), wk = 0.0029851 k( 325) = ( 0.0576923 0.0576923 0.4423077), wk = 0.0029851 k( 326) = ( 0.0769231 0.0769231 0.4230769), wk = 0.0029851 k( 327) = ( 0.0961538 0.0961538 0.4038462), wk = 0.0029851 k( 328) = ( 0.1153846 0.1153846 0.3846154), wk = 0.0029851 k( 329) = ( 0.1346154 0.1346154 0.3653846), wk = 0.0029851 k( 330) = ( 0.1538461 0.1538461 0.3461538), wk = 0.0029851 k( 331) = ( 0.1730769 0.1730769 0.3269231), wk = 0.0029851 k( 332) = ( 0.1923077 0.1923077 0.3076923), wk = 0.0029851 k( 333) = ( 0.2115385 0.2115385 0.2884615), wk = 0.0029851 k( 334) = ( 0.2307692 0.2307692 0.2692308), wk = 0.0029851 k( 335) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029851 Dense grid: 73751 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 30961 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 228, 50) NL pseudopotentials 0.23 Mb ( 114, 132) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.02 Mb ( 2049) G-vector shells 0.01 Mb ( 932) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.70 Mb ( 228, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.20 Mb ( 132, 2, 50) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./Ba2ZnN2.save/charge-density.dat Starting wfc are 54 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.4 secs Computing kpt #: 2 total cpu time spent up to now is 4.1 secs Computing kpt #: 3 total cpu time spent up to now is 4.8 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 6.1 secs Computing kpt #: 6 total cpu time spent up to now is 6.8 secs Computing kpt #: 7 total cpu time spent up to now is 7.4 secs Computing kpt #: 8 total cpu time spent up to now is 8.1 secs Computing kpt #: 9 total cpu time spent up to now is 8.8 secs Computing kpt #: 10 total cpu time spent up to now is 9.5 secs Computing kpt #: 11 total cpu time spent up to now is 10.2 secs Computing kpt #: 12 total cpu time spent up to now is 10.9 secs Computing kpt #: 13 total cpu time spent up to now is 11.5 secs Computing kpt #: 14 total cpu time spent up to now is 12.2 secs Computing kpt #: 15 total cpu time spent up to now is 12.9 secs Computing kpt #: 16 total cpu time spent up to now is 13.7 secs Computing kpt #: 17 total cpu time spent up to now is 14.4 secs Computing kpt #: 18 total cpu time spent up to now is 15.1 secs Computing kpt #: 19 total cpu time spent up to now is 15.8 secs Computing kpt #: 20 total cpu time spent up to now is 16.5 secs Computing kpt #: 21 total cpu time spent up to now is 17.2 secs Computing kpt #: 22 total cpu time spent up to now is 17.9 secs Computing kpt #: 23 total cpu time spent up to now is 18.5 secs Computing kpt #: 24 total cpu time spent up to now is 19.2 secs Computing kpt #: 25 total cpu time spent up to now is 19.9 secs Computing kpt #: 26 total cpu time spent up to now is 20.5 secs Computing kpt #: 27 total cpu time spent up to now is 21.1 secs Computing kpt #: 28 total cpu time spent up to now is 21.7 secs Computing kpt #: 29 total cpu time spent up to now is 22.4 secs Computing kpt #: 30 total cpu time spent up to now is 23.0 secs Computing kpt #: 31 total cpu time spent up to now is 23.6 secs Computing kpt #: 32 total cpu time spent up to now is 24.2 secs Computing kpt #: 33 total cpu time spent up to now is 24.8 secs Computing kpt #: 34 total cpu time spent up to now is 25.4 secs Computing kpt #: 35 total cpu time spent up to now is 25.9 secs Computing kpt #: 36 total cpu time spent up to now is 26.5 secs Computing kpt #: 37 total cpu time spent up to now is 27.1 secs Computing kpt #: 38 total cpu time spent up to now is 27.7 secs Computing kpt #: 39 total cpu time spent up to now is 28.3 secs Computing kpt #: 40 total cpu time spent up to now is 28.9 secs Computing kpt #: 41 total cpu time spent up to now is 29.5 secs Computing kpt #: 42 total cpu time spent up to now is 30.1 secs Computing kpt #: 43 total cpu time spent up to now is 30.6 secs Computing kpt #: 44 total cpu time spent up to now is 31.2 secs Computing kpt #: 45 total cpu time spent up to now is 31.8 secs Computing kpt #: 46 total cpu time spent up to now is 32.4 secs Computing kpt #: 47 total cpu time spent up to now is 33.0 secs Computing kpt #: 48 total cpu time spent up to now is 33.6 secs Computing kpt #: 49 total cpu time spent up to now is 34.2 secs Computing kpt #: 50 total cpu time spent up to now is 34.8 secs Computing kpt #: 51 total cpu time spent up to now is 35.3 secs Computing kpt #: 52 total cpu time spent up to now is 35.9 secs Computing kpt #: 53 total cpu time spent up to now is 36.5 secs Computing kpt #: 54 total cpu time spent up to now is 37.1 secs Computing kpt #: 55 total cpu time spent up to now is 37.7 secs Computing kpt #: 56 total cpu time spent up to now is 38.2 secs Computing kpt #: 57 total cpu time spent up to now is 38.8 secs Computing kpt #: 58 total cpu time spent up to now is 39.4 secs Computing kpt #: 59 total cpu time spent up to now is 40.0 secs Computing kpt #: 60 total cpu time spent up to now is 40.6 secs Computing kpt #: 61 total cpu time spent up to now is 41.2 secs Computing kpt #: 62 total cpu time spent up to now is 41.8 secs Computing kpt #: 63 total cpu time spent up to now is 42.3 secs Computing kpt #: 64 total cpu time spent up to now is 42.9 secs Computing kpt #: 65 total cpu time spent up to now is 43.5 secs Computing kpt #: 66 total cpu time spent up to now is 44.1 secs Computing kpt #: 67 total cpu time spent up to now is 44.7 secs Computing kpt #: 68 total cpu time spent up to now is 45.3 secs Computing kpt #: 69 total cpu time spent up to now is 45.9 secs Computing kpt #: 70 total cpu time spent up to now is 46.5 secs Computing kpt #: 71 total cpu time spent up to now is 47.1 secs Computing kpt #: 72 total cpu time spent up to now is 47.7 secs Computing kpt #: 73 total cpu time spent up to now is 48.3 secs Computing kpt #: 74 total cpu time spent up to now is 48.9 secs Computing kpt #: 75 total cpu time spent up to now is 49.6 secs Computing kpt #: 76 total cpu time spent up to now is 50.2 secs Computing kpt #: 77 total cpu time spent up to now is 50.8 secs Computing kpt #: 78 total cpu time spent up to now is 51.4 secs Computing kpt #: 79 total cpu time spent up to now is 52.0 secs Computing kpt #: 80 total cpu time spent up to now is 52.6 secs Computing kpt #: 81 total cpu time spent up to now is 53.2 secs Computing kpt #: 82 total cpu time spent up to now is 53.8 secs Computing kpt #: 83 total cpu time spent up to now is 54.4 secs Computing kpt #: 84 total cpu time spent up to now is 55.0 secs Computing kpt #: 85 total cpu time spent up to now is 55.6 secs Computing kpt #: 86 total cpu time spent up to now is 56.3 secs Computing kpt #: 87 total cpu time spent up to now is 56.9 secs Computing kpt #: 88 total cpu time spent up to now is 57.5 secs Computing kpt #: 89 total cpu time spent up to now is 58.1 secs Computing kpt #: 90 total cpu time spent up to now is 58.8 secs Computing kpt #: 91 total cpu time spent up to now is 59.4 secs Computing kpt #: 92 total cpu time spent up to now is 60.0 secs Computing kpt #: 93 total cpu time spent up to now is 60.7 secs Computing kpt #: 94 total cpu time spent up to now is 61.4 secs Computing kpt #: 95 total cpu time spent up to now is 62.1 secs Computing kpt #: 96 total cpu time spent up to now is 62.8 secs Computing kpt #: 97 total cpu time spent up to now is 63.4 secs Computing kpt #: 98 total cpu time spent up to now is 64.1 secs Computing kpt #: 99 total cpu time spent up to now is 64.8 secs Computing kpt #: 100 total cpu time spent up to now is 65.5 secs Computing kpt #: 101 total cpu time spent up to now is 66.2 secs Computing kpt #: 102 total cpu time spent up to now is 66.9 secs Computing kpt #: 103 total cpu time spent up to now is 67.6 secs Computing kpt #: 104 total cpu time spent up to now is 68.2 secs Computing kpt #: 105 total cpu time spent up to now is 68.9 secs Computing kpt #: 106 total cpu time spent up to now is 69.5 secs Computing kpt #: 107 total cpu time spent up to now is 70.2 secs Computing kpt #: 108 total cpu time spent up to now is 70.8 secs Computing kpt #: 109 total cpu time spent up to now is 71.4 secs Computing kpt #: 110 total cpu time spent up to now is 72.0 secs Computing kpt #: 111 total cpu time spent up to now is 72.6 secs Computing kpt #: 112 total cpu time spent up to now is 73.3 secs Computing kpt #: 113 total cpu time spent up to now is 74.0 secs Computing kpt #: 114 total cpu time spent up to now is 74.7 secs Computing kpt #: 115 total cpu time spent up to now is 75.5 secs Computing kpt #: 116 total cpu time spent up to now is 76.3 secs Computing kpt #: 117 total cpu time spent up to now is 77.1 secs Computing kpt #: 118 total cpu time spent up to now is 77.9 secs Computing kpt #: 119 total cpu time spent up to now is 78.6 secs Computing kpt #: 120 total cpu time spent up to now is 79.4 secs Computing kpt #: 121 total cpu time spent up to now is 80.2 secs Computing kpt #: 122 total cpu time spent up to now is 81.0 secs Computing kpt #: 123 total cpu time spent up to now is 81.8 secs Computing kpt #: 124 total cpu time spent up to now is 82.5 secs Computing kpt #: 125 total cpu time spent up to now is 83.2 secs Computing kpt #: 126 total cpu time spent up to now is 83.9 secs Computing kpt #: 127 total cpu time spent up to now is 84.6 secs Computing kpt #: 128 total cpu time spent up to now is 85.2 secs Computing kpt #: 129 total cpu time spent up to now is 85.9 secs Computing kpt #: 130 total cpu time spent up to now is 86.6 secs Computing kpt #: 131 total cpu time spent up to now is 87.3 secs Computing kpt #: 132 total cpu time spent up to now is 87.9 secs Computing kpt #: 133 total cpu time spent up to now is 88.6 secs Computing kpt #: 134 total cpu time spent up to now is 89.3 secs Computing kpt #: 135 total cpu time spent up to now is 90.0 secs Computing kpt #: 136 total cpu time spent up to now is 90.6 secs Computing kpt #: 137 total cpu time spent up to now is 91.3 secs Computing kpt #: 138 total cpu time spent up to now is 92.0 secs Computing kpt #: 139 total cpu time spent up to now is 92.7 secs Computing kpt #: 140 total cpu time spent up to now is 93.3 secs Computing kpt #: 141 total cpu time spent up to now is 94.0 secs Computing kpt #: 142 total cpu time spent up to now is 94.6 secs Computing kpt #: 143 total cpu time spent up to now is 95.3 secs Computing kpt #: 144 total cpu time spent up to now is 96.0 secs Computing kpt #: 145 total cpu time spent up to now is 96.7 secs Computing kpt #: 146 total cpu time spent up to now is 97.3 secs Computing kpt #: 147 total cpu time spent up to now is 98.1 secs Computing kpt #: 148 total cpu time spent up to now is 98.8 secs Computing kpt #: 149 total cpu time spent up to now is 99.6 secs Computing kpt #: 150 total cpu time spent up to now is 100.4 secs Computing kpt #: 151 total cpu time spent up to now is 101.1 secs Computing kpt #: 152 total cpu time spent up to now is 101.8 secs Computing kpt #: 153 total cpu time spent up to now is 102.5 secs Computing kpt #: 154 total cpu time spent up to now is 103.2 secs Computing kpt #: 155 total cpu time spent up to now is 103.9 secs Computing kpt #: 156 total cpu time spent up to now is 104.6 secs Computing kpt #: 157 total cpu time spent up to now is 105.3 secs Computing kpt #: 158 total cpu time spent up to now is 106.0 secs Computing kpt #: 159 total cpu time spent up to now is 106.6 secs Computing kpt #: 160 total cpu time spent up to now is 107.3 secs Computing kpt #: 161 total cpu time spent up to now is 107.9 secs Computing kpt #: 162 total cpu time spent up to now is 108.5 secs Computing kpt #: 163 total cpu time spent up to now is 109.2 secs Computing kpt #: 164 total cpu time spent up to now is 109.8 secs Computing kpt #: 165 total cpu time spent up to now is 110.4 secs Computing kpt #: 166 total cpu time spent up to now is 111.0 secs Computing kpt #: 167 total cpu time spent up to now is 111.6 secs Computing kpt #: 168 total cpu time spent up to now is 112.3 secs Computing kpt #: 169 total cpu time spent up to now is 112.9 secs Computing kpt #: 170 total cpu time spent up to now is 113.5 secs Computing kpt #: 171 total cpu time spent up to now is 114.1 secs Computing kpt #: 172 total cpu time spent up to now is 114.7 secs Computing kpt #: 173 total cpu time spent up to now is 115.4 secs Computing kpt #: 174 total cpu time spent up to now is 116.0 secs Computing kpt #: 175 total cpu time spent up to now is 116.6 secs Computing kpt #: 176 total cpu time spent up to now is 117.3 secs Computing kpt #: 177 total cpu time spent up to now is 117.9 secs Computing kpt #: 178 total cpu time spent up to now is 118.5 secs Computing kpt #: 179 total cpu time spent up to now is 119.1 secs Computing kpt #: 180 total cpu time spent up to now is 119.7 secs Computing kpt #: 181 total cpu time spent up to now is 120.4 secs Computing kpt #: 182 total cpu time spent up to now is 121.0 secs Computing kpt #: 183 total cpu time spent up to now is 121.6 secs Computing kpt #: 184 total cpu time spent up to now is 122.2 secs Computing kpt #: 185 total cpu time spent up to now is 122.8 secs Computing kpt #: 186 total cpu time spent up to now is 123.4 secs Computing kpt #: 187 total cpu time spent up to now is 124.0 secs Computing kpt #: 188 total cpu time spent up to now is 124.6 secs Computing kpt #: 189 total cpu time spent up to now is 125.2 secs Computing kpt #: 190 total cpu time spent up to now is 125.8 secs Computing kpt #: 191 total cpu time spent up to now is 126.4 secs Computing kpt #: 192 total cpu time spent up to now is 127.0 secs Computing kpt #: 193 total cpu time spent up to now is 127.6 secs Computing kpt #: 194 total cpu time spent up to now is 128.2 secs Computing kpt #: 195 total cpu time spent up to now is 128.8 secs Computing kpt #: 196 total cpu time spent up to now is 129.5 secs Computing kpt #: 197 total cpu time spent up to now is 130.1 secs Computing kpt #: 198 total cpu time spent up to now is 130.7 secs Computing kpt #: 199 total cpu time spent up to now is 131.3 secs Computing kpt #: 200 total cpu time spent up to now is 132.0 secs Computing kpt #: 201 total cpu time spent up to now is 132.6 secs Computing kpt #: 202 total cpu time spent up to now is 133.3 secs Computing kpt #: 203 total cpu time spent up to now is 134.0 secs Computing kpt #: 204 total cpu time spent up to now is 134.7 secs Computing kpt #: 205 total cpu time spent up to now is 135.3 secs Computing kpt #: 206 total cpu time spent up to now is 136.0 secs Computing kpt #: 207 total cpu time spent up to now is 136.7 secs Computing kpt #: 208 total cpu time spent up to now is 137.4 secs Computing kpt #: 209 total cpu time spent up to now is 138.0 secs Computing kpt #: 210 total cpu time spent up to now is 138.7 secs Computing kpt #: 211 total cpu time spent up to now is 139.4 secs Computing kpt #: 212 total cpu time spent up to now is 140.1 secs Computing kpt #: 213 total cpu time spent up to now is 140.8 secs Computing kpt #: 214 total cpu time spent up to now is 141.4 secs Computing kpt #: 215 total cpu time spent up to now is 142.1 secs Computing kpt #: 216 total cpu time spent up to now is 142.8 secs Computing kpt #: 217 total cpu time spent up to now is 143.4 secs Computing kpt #: 218 total cpu time spent up to now is 144.1 secs Computing kpt #: 219 total cpu time spent up to now is 144.7 secs Computing kpt #: 220 total cpu time spent up to now is 145.4 secs Computing kpt #: 221 total cpu time spent up to now is 146.0 secs Computing kpt #: 222 total cpu time spent up to now is 146.6 secs Computing kpt #: 223 total cpu time spent up to now is 147.3 secs Computing kpt #: 224 total cpu time spent up to now is 147.9 secs Computing kpt #: 225 total cpu time spent up to now is 148.5 secs Computing kpt #: 226 total cpu time spent up to now is 149.1 secs Computing kpt #: 227 total cpu time spent up to now is 149.8 secs Computing kpt #: 228 total cpu time spent up to now is 150.4 secs Computing kpt #: 229 total cpu time spent up to now is 151.0 secs Computing kpt #: 230 total cpu time spent up to now is 151.6 secs Computing kpt #: 231 total cpu time spent up to now is 152.2 secs Computing kpt #: 232 total cpu time spent up to now is 152.8 secs Computing kpt #: 233 total cpu time spent up to now is 153.4 secs Computing kpt #: 234 total cpu time spent up to now is 154.0 secs Computing kpt #: 235 total cpu time spent up to now is 154.6 secs Computing kpt #: 236 total cpu time spent up to now is 155.2 secs Computing kpt #: 237 total cpu time spent up to now is 155.8 secs Computing kpt #: 238 total cpu time spent up to now is 156.5 secs Computing kpt #: 239 total cpu time spent up to now is 157.1 secs Computing kpt #: 240 total cpu time spent up to now is 157.7 secs Computing kpt #: 241 total cpu time spent up to now is 158.3 secs Computing kpt #: 242 total cpu time spent up to now is 158.9 secs Computing kpt #: 243 total cpu time spent up to now is 159.5 secs Computing kpt #: 244 total cpu time spent up to now is 160.1 secs Computing kpt #: 245 total cpu time spent up to now is 160.8 secs Computing kpt #: 246 total cpu time spent up to now is 161.4 secs Computing kpt #: 247 total cpu time spent up to now is 162.0 secs Computing kpt #: 248 total cpu time spent up to now is 162.6 secs Computing kpt #: 249 total cpu time spent up to now is 163.4 secs Computing kpt #: 250 total cpu time spent up to now is 164.3 secs Computing kpt #: 251 total cpu time spent up to now is 165.1 secs Computing kpt #: 252 total cpu time spent up to now is 165.7 secs Computing kpt #: 253 total cpu time spent up to now is 166.4 secs Computing kpt #: 254 total cpu time spent up to now is 167.0 secs Computing kpt #: 255 total cpu time spent up to now is 167.8 secs Computing kpt #: 256 total cpu time spent up to now is 168.6 secs Computing kpt #: 257 total cpu time spent up to now is 169.4 secs Computing kpt #: 258 total cpu time spent up to now is 170.0 secs Computing kpt #: 259 total cpu time spent up to now is 170.6 secs Computing kpt #: 260 total cpu time spent up to now is 171.2 secs Computing kpt #: 261 total cpu time spent up to now is 171.9 secs Computing kpt #: 262 total cpu time spent up to now is 172.5 secs Computing kpt #: 263 total cpu time spent up to now is 173.1 secs Computing kpt #: 264 total cpu time spent up to now is 173.7 secs Computing kpt #: 265 total cpu time spent up to now is 174.3 secs Computing kpt #: 266 total cpu time spent up to now is 174.9 secs Computing kpt #: 267 total cpu time spent up to now is 175.4 secs Computing kpt #: 268 total cpu time spent up to now is 176.0 secs Computing kpt #: 269 total cpu time spent up to now is 176.6 secs Computing kpt #: 270 total cpu time spent up to now is 177.2 secs Computing kpt #: 271 total cpu time spent up to now is 177.8 secs Computing kpt #: 272 total cpu time spent up to now is 178.4 secs Computing kpt #: 273 total cpu time spent up to now is 179.0 secs Computing kpt #: 274 total cpu time spent up to now is 179.6 secs Computing kpt #: 275 total cpu time spent up to now is 180.2 secs Computing kpt #: 276 total cpu time spent up to now is 180.8 secs Computing kpt #: 277 total cpu time spent up to now is 181.4 secs Computing kpt #: 278 total cpu time spent up to now is 182.0 secs Computing kpt #: 279 total cpu time spent up to now is 182.6 secs Computing kpt #: 280 total cpu time spent up to now is 183.2 secs Computing kpt #: 281 total cpu time spent up to now is 183.8 secs Computing kpt #: 282 total cpu time spent up to now is 184.4 secs Computing kpt #: 283 total cpu time spent up to now is 185.0 secs Computing kpt #: 284 total cpu time spent up to now is 185.6 secs Computing kpt #: 285 total cpu time spent up to now is 186.2 secs Computing kpt #: 286 total cpu time spent up to now is 186.8 secs Computing kpt #: 287 total cpu time spent up to now is 187.4 secs Computing kpt #: 288 total cpu time spent up to now is 188.0 secs Computing kpt #: 289 total cpu time spent up to now is 188.6 secs Computing kpt #: 290 total cpu time spent up to now is 189.2 secs Computing kpt #: 291 total cpu time spent up to now is 189.9 secs Computing kpt #: 292 total cpu time spent up to now is 190.5 secs Computing kpt #: 293 total cpu time spent up to now is 191.2 secs Computing kpt #: 294 total cpu time spent up to now is 191.8 secs Computing kpt #: 295 total cpu time spent up to now is 192.4 secs Computing kpt #: 296 total cpu time spent up to now is 193.0 secs Computing kpt #: 297 total cpu time spent up to now is 193.6 secs Computing kpt #: 298 total cpu time spent up to now is 194.2 secs Computing kpt #: 299 total cpu time spent up to now is 194.8 secs Computing kpt #: 300 total cpu time spent up to now is 195.4 secs Computing kpt #: 301 total cpu time spent up to now is 196.0 secs Computing kpt #: 302 total cpu time spent up to now is 196.6 secs Computing kpt #: 303 total cpu time spent up to now is 197.2 secs Computing kpt #: 304 total cpu time spent up to now is 197.8 secs Computing kpt #: 305 total cpu time spent up to now is 198.4 secs Computing kpt #: 306 total cpu time spent up to now is 199.0 secs Computing kpt #: 307 total cpu time spent up to now is 199.6 secs Computing kpt #: 308 total cpu time spent up to now is 200.2 secs Computing kpt #: 309 total cpu time spent up to now is 200.8 secs Computing kpt #: 310 total cpu time spent up to now is 201.5 secs Computing kpt #: 311 total cpu time spent up to now is 202.1 secs Computing kpt #: 312 total cpu time spent up to now is 202.7 secs Computing kpt #: 313 total cpu time spent up to now is 203.3 secs Computing kpt #: 314 total cpu time spent up to now is 204.0 secs Computing kpt #: 315 total cpu time spent up to now is 204.6 secs Computing kpt #: 316 total cpu time spent up to now is 205.2 secs Computing kpt #: 317 total cpu time spent up to now is 205.8 secs Computing kpt #: 318 total cpu time spent up to now is 206.5 secs Computing kpt #: 319 total cpu time spent up to now is 207.1 secs Computing kpt #: 320 total cpu time spent up to now is 207.7 secs Computing kpt #: 321 total cpu time spent up to now is 208.3 secs Computing kpt #: 322 total cpu time spent up to now is 208.9 secs Computing kpt #: 323 total cpu time spent up to now is 209.5 secs Computing kpt #: 324 total cpu time spent up to now is 210.1 secs Computing kpt #: 325 total cpu time spent up to now is 210.7 secs Computing kpt #: 326 total cpu time spent up to now is 211.3 secs Computing kpt #: 327 total cpu time spent up to now is 211.9 secs Computing kpt #: 328 total cpu time spent up to now is 212.5 secs Computing kpt #: 329 total cpu time spent up to now is 213.1 secs Computing kpt #: 330 total cpu time spent up to now is 213.7 secs Computing kpt #: 331 total cpu time spent up to now is 214.3 secs Computing kpt #: 332 total cpu time spent up to now is 214.9 secs Computing kpt #: 333 total cpu time spent up to now is 215.5 secs Computing kpt #: 334 total cpu time spent up to now is 216.2 secs Computing kpt #: 335 total cpu time spent up to now is 217.0 secs ethr = 2.38E-08, avg # of iterations = 16.8 total cpu time spent up to now is 217.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3919 PWs) bands (ev): -18.4248 -18.4248 -18.2119 -18.2119 -5.3324 -5.3324 -4.9272 -4.9272 -4.2386 -4.2386 -3.7980 -3.7980 -3.4082 -3.4082 -2.9692 -2.9692 -2.5502 -2.5502 -2.1398 -2.1398 1.6955 1.6955 1.7142 1.7142 2.0214 2.0214 2.0418 2.0418 2.0808 2.0808 5.6085 5.6085 6.7314 6.7314 7.6361 7.6361 7.7201 7.7201 8.5612 8.5612 8.6840 8.6840 9.4742 9.4742 9.9023 9.9023 11.2031 11.2031 12.2805 12.2805 k = 0.0000 0.0000 0.0226 ( 3915 PWs) bands (ev): -18.4246 -18.4246 -18.2119 -18.2119 -5.3328 -5.3328 -4.9287 -4.9287 -4.2386 -4.2386 -3.7997 -3.7997 -3.4065 -3.4065 -2.9680 -2.9680 -2.5497 -2.5497 -2.1396 -2.1396 1.6956 1.6956 1.7142 1.7142 2.0216 2.0216 2.0418 2.0418 2.0808 2.0808 5.6083 5.6083 6.7315 6.7315 7.6326 7.6326 7.7165 7.7165 8.5582 8.5582 8.6807 8.6807 9.4763 9.4763 9.9071 9.9071 11.2062 11.2062 12.2831 12.2831 k = 0.0000 0.0000 0.0451 ( 3901 PWs) bands (ev): -18.4242 -18.4242 -18.2120 -18.2120 -5.3341 -5.3341 -4.9331 -4.9331 -4.2385 -4.2385 -3.8048 -3.8048 -3.4016 -3.4016 -2.9646 -2.9646 -2.5481 -2.5481 -2.1391 -2.1391 1.6959 1.6959 1.7143 1.7143 2.0222 2.0222 2.0417 2.0417 2.0809 2.0809 5.6074 5.6074 6.7317 6.7317 7.6217 7.6217 7.7067 7.7067 8.5490 8.5490 8.6713 8.6713 9.4823 9.4823 9.9214 9.9214 11.2154 11.2154 12.2909 12.2909 k = 0.0000 0.0000 0.0677 ( 3897 PWs) bands (ev): -18.4234 -18.4234 -18.2120 -18.2120 -5.3361 -5.3361 -4.9403 -4.9403 -4.2384 -4.2384 -3.8126 -3.8126 -3.3941 -3.3941 -2.9590 -2.9590 -2.5455 -2.5455 -2.1381 -2.1381 1.6963 1.6963 1.7144 1.7144 2.0231 2.0231 2.0416 2.0416 2.0809 2.0809 5.6061 5.6061 6.7320 6.7320 7.6016 7.6016 7.6932 7.6932 8.5331 8.5331 8.6566 8.6566 9.4919 9.4919 9.9449 9.9449 11.2305 11.2305 12.3036 12.3036 k = 0.0000 0.0000 0.0903 ( 3897 PWs) bands (ev): -18.4224 -18.4224 -18.2121 -18.2121 -5.3390 -5.3390 -4.9501 -4.9501 -4.2384 -4.2384 -3.8225 -3.8225 -3.3848 -3.3848 -2.9509 -2.9509 -2.5420 -2.5420 -2.1367 -2.1367 1.6969 1.6969 1.7145 1.7145 2.0243 2.0243 2.0414 2.0414 2.0810 2.0810 5.6042 5.6042 6.7324 6.7324 7.5707 7.5707 7.6785 7.6785 8.5102 8.5102 8.6382 8.6382 9.5043 9.5043 9.9772 9.9772 11.2514 11.2514 12.3212 12.3212 k = 0.0000 0.0000 0.1129 ( 3885 PWs) bands (ev): -18.4211 -18.4211 -18.2122 -18.2122 -5.3426 -5.3426 -4.9623 -4.9623 -4.2386 -4.2386 -3.8338 -3.8338 -3.3745 -3.3745 -2.9406 -2.9406 -2.5377 -2.5377 -2.1349 -2.1349 1.6976 1.6976 1.7147 1.7147 2.0259 2.0259 2.0411 2.0411 2.0811 2.0811 5.6017 5.6017 6.7330 6.7330 7.5293 7.5293 7.6639 7.6639 8.4796 8.4796 8.6177 8.6177 9.5188 9.5188 10.0177 10.0177 11.2776 11.2776 12.3433 12.3433 k = 0.0000 0.0000 0.1354 ( 3887 PWs) bands (ev): -18.4195 -18.4195 -18.2123 -18.2123 -5.3469 -5.3469 -4.9768 -4.9768 -4.2392 -4.2392 -3.8460 -3.8460 -3.3640 -3.3640 -2.9279 -2.9279 -2.5328 -2.5328 -2.1326 -2.1326 1.6985 1.6985 1.7148 1.7148 2.0279 2.0279 2.0407 2.0407 2.0812 2.0812 5.5988 5.5988 6.7338 6.7338 7.4791 7.4791 7.6494 7.6494 8.4411 8.4411 8.5966 8.5966 9.5345 9.5345 10.0659 10.0659 11.3087 11.3087 12.3695 12.3695 k = 0.0000 0.0000 0.1580 ( 3887 PWs) bands (ev): -18.4177 -18.4177 -18.2124 -18.2124 -5.3520 -5.3520 -4.9930 -4.9930 -4.2402 -4.2402 -3.8583 -3.8583 -3.3540 -3.3540 -2.9131 -2.9131 -2.5273 -2.5273 -2.1298 -2.1298 1.6994 1.6994 1.7150 1.7150 2.0301 2.0301 2.0404 2.0404 2.0814 2.0814 5.5955 5.5955 6.7348 6.7348 7.4222 7.4222 7.6344 7.6344 8.3954 8.3954 8.5756 8.5756 9.5508 9.5508 10.1213 10.1213 11.3441 11.3441 12.3993 12.3993 k = 0.0000 0.0000 0.1806 ( 3891 PWs) bands (ev): -18.4156 -18.4156 -18.2125 -18.2125 -5.3576 -5.3576 -5.0109 -5.0109 -4.2417 -4.2417 -3.8704 -3.8704 -3.3449 -3.3449 -2.8964 -2.8964 -2.5214 -2.5214 -2.1265 -2.1265 1.7004 1.7004 1.7151 1.7151 2.0327 2.0327 2.0399 2.0399 2.0817 2.0817 5.5917 5.5917 6.7361 6.7361 7.3604 7.3604 7.6188 7.6188 8.3433 8.3433 8.5554 8.5554 9.5670 9.5670 10.1831 10.1831 11.3832 11.3832 12.4321 12.4321 k = 0.0000 0.0000 0.2032 ( 3892 PWs) bands (ev): -18.4132 -18.4132 -18.2127 -18.2127 -5.3639 -5.3639 -5.0301 -5.0301 -4.2437 -4.2437 -3.8821 -3.8821 -3.3370 -3.3370 -2.8780 -2.8780 -2.5154 -2.5154 -2.1227 -2.1227 1.7015 1.7015 1.7153 1.7153 2.0354 2.0354 2.0396 2.0396 2.0820 2.0820 5.5875 5.5875 6.7375 6.7375 7.2954 7.2954 7.6025 7.6025 8.2862 8.2862 8.5360 8.5360 9.5828 9.5828 10.2509 10.2509 11.4250 11.4250 12.4673 12.4673 k = 0.0000 0.0000 0.2257 ( 3892 PWs) bands (ev): -18.4106 -18.4106 -18.2129 -18.2129 -5.3706 -5.3706 -5.0503 -5.0503 -4.2464 -4.2464 -3.8931 -3.8931 -3.3304 -3.3304 -2.8586 -2.8586 -2.5093 -2.5093 -2.1184 -2.1184 1.7026 1.7026 1.7155 1.7155 2.0374 2.0374 2.0402 2.0402 2.0825 2.0825 5.5829 5.5829 6.7393 6.7393 7.2286 7.2286 7.5855 7.5855 8.2253 8.2253 8.5175 8.5175 9.5979 9.5979 10.3242 10.3242 11.4685 11.4685 12.5042 12.5042 k = 0.0000 0.0000 0.2483 ( 3886 PWs) bands (ev): -18.4077 -18.4077 -18.2131 -18.2131 -5.3778 -5.3778 -5.0712 -5.0712 -4.2495 -4.2495 -3.9033 -3.9033 -3.3252 -3.3252 -2.8384 -2.8384 -2.5033 -2.5033 -2.1136 -2.1136 1.7038 1.7038 1.7157 1.7157 2.0375 2.0375 2.0428 2.0428 2.0831 2.0831 5.5781 5.5781 6.7414 6.7414 7.1614 7.1614 7.5679 7.5679 8.1617 8.1617 8.5000 8.5000 9.6122 9.6122 10.4025 10.4025 11.5125 11.5125 12.5420 12.5420 k = 0.0000 0.0000 0.2709 ( 3884 PWs) bands (ev): -18.4046 -18.4046 -18.2133 -18.2133 -5.3853 -5.3853 -5.0926 -5.0926 -4.2530 -4.2530 -3.9127 -3.9127 -3.3213 -3.3213 -2.8182 -2.8182 -2.4975 -2.4975 -2.1084 -2.1084 1.7049 1.7049 1.7159 1.7159 2.0369 2.0369 2.0462 2.0462 2.0839 2.0839 5.5730 5.5730 6.7438 6.7438 7.0948 7.0948 7.5497 7.5497 8.0965 8.0965 8.4837 8.4837 9.6256 9.6256 10.4852 10.4852 11.5555 11.5555 12.5793 12.5793 k = 0.0000 0.0000 0.2934 ( 3880 PWs) bands (ev): -18.4012 -18.4012 -18.2135 -18.2135 -5.3931 -5.3931 -5.1141 -5.1141 -4.2570 -4.2570 -3.9215 -3.9215 -3.3186 -3.3186 -2.7984 -2.7984 -2.4920 -2.4920 -2.1028 -2.1028 1.7060 1.7060 1.7161 1.7161 2.0362 2.0362 2.0498 2.0498 2.0850 2.0850 5.5677 5.5677 6.7465 6.7465 7.0298 7.0298 7.5312 7.5312 8.0309 8.0309 8.4685 8.4685 9.6382 9.6382 10.5719 10.5719 11.5959 11.5959 12.6131 12.6131 k = 0.0000 0.0000 0.3160 ( 3888 PWs) bands (ev): -18.3977 -18.3977 -18.2138 -18.2138 -5.4010 -5.4010 -5.1357 -5.1357 -4.2611 -4.2611 -3.9296 -3.9296 -3.3169 -3.3169 -2.7796 -2.7796 -2.4870 -2.4870 -2.0969 -2.0969 1.7070 1.7070 1.7162 1.7162 2.0354 2.0354 2.0534 2.0534 2.0864 2.0864 5.5623 5.5623 6.7496 6.7496 6.9674 6.9674 7.5125 7.5125 7.9656 7.9656 8.4546 8.4546 9.6501 9.6501 10.6621 10.6621 11.6319 11.6319 12.6288 12.6288 k = 0.0000 0.0000 0.3386 ( 3888 PWs) bands (ev): -18.3939 -18.3939 -18.2141 -18.2141 -5.4091 -5.4091 -5.1569 -5.1569 -4.2654 -4.2654 -3.9371 -3.9371 -3.3160 -3.3160 -2.7622 -2.7622 -2.4825 -2.4825 -2.0909 -2.0909 1.7081 1.7081 1.7163 1.7163 2.0346 2.0346 2.0569 2.0569 2.0882 2.0882 5.5568 5.5568 6.7531 6.7531 6.9083 6.9083 7.4937 7.4937 7.9015 7.9015 8.4419 8.4419 9.6615 9.6615 10.7552 10.7552 11.6617 11.6617 12.6076 12.6076 k = 0.0000 0.0000 0.3612 ( 3892 PWs) bands (ev): -18.3900 -18.3900 -18.2144 -18.2144 -5.4173 -5.4173 -5.1777 -5.1777 -4.2698 -4.2698 -3.9442 -3.9442 -3.3158 -3.3158 -2.7466 -2.7466 -2.4787 -2.4787 -2.0848 -2.0848 1.7090 1.7090 1.7164 1.7164 2.0337 2.0337 2.0602 2.0602 2.0904 2.0904 5.5513 5.5513 6.7567 6.7567 6.8533 6.8533 7.4749 7.4749 7.8395 7.8395 8.4307 8.4307 9.6725 9.6725 10.8505 10.8505 11.6840 11.6840 12.5731 12.5731 k = 0.0000 0.0000 0.3837 ( 3888 PWs) bands (ev): -18.3859 -18.3859 -18.2147 -18.2147 -5.4254 -5.4254 -5.1978 -5.1978 -4.2741 -4.2741 -3.9510 -3.9510 -3.3161 -3.3161 -2.7333 -2.7333 -2.4757 -2.4757 -2.0789 -2.0789 1.7099 1.7099 1.7166 1.7166 2.0328 2.0328 2.0632 2.0632 2.0931 2.0931 5.5458 5.5458 6.7599 6.7599 6.8037 6.8037 7.4563 7.4563 7.7802 7.7802 8.4207 8.4207 9.6831 9.6831 10.9474 10.9474 11.6977 11.6977 12.5375 12.5375 k = 0.0000 0.0000 0.4063 ( 3894 PWs) bands (ev): -18.3816 -18.3816 -18.2150 -18.2150 -5.4333 -5.4333 -5.2171 -5.2171 -4.2783 -4.2783 -3.9575 -3.9575 -3.3168 -3.3168 -2.7222 -2.7222 -2.4739 -2.4739 -2.0733 -2.0733 1.7107 1.7107 1.7167 1.7167 2.0319 2.0319 2.0657 2.0657 2.0964 2.0964 5.5405 5.5405 6.7506 6.7506 6.7721 6.7721 7.4380 7.4380 7.7243 7.7243 8.4122 8.4122 9.6936 9.6936 11.0446 11.0446 11.7025 11.7025 12.5039 12.5039 k = 0.0000 0.0000 0.4289 ( 3900 PWs) bands (ev): -18.3772 -18.3772 -18.2154 -18.2154 -5.4411 -5.4411 -5.2353 -5.2353 -4.2824 -4.2824 -3.9638 -3.9638 -3.3178 -3.3178 -2.7135 -2.7135 -2.4733 -2.4733 -2.0682 -2.0682 1.7114 1.7114 1.7168 1.7168 2.0310 2.0310 2.0679 2.0679 2.1000 2.1000 5.5354 5.5354 6.7143 6.7143 6.7733 6.7733 7.4200 7.4200 7.6724 7.6724 8.4050 8.4050 9.7038 9.7038 11.1410 11.1410 11.6985 11.6985 12.4741 12.4741 k = 0.0000 0.0000 0.4515 ( 3896 PWs) bands (ev): -18.3726 -18.3726 -18.2158 -18.2158 -5.4486 -5.4486 -5.2523 -5.2523 -4.2862 -4.2862 -3.9699 -3.9699 -3.3189 -3.3189 -2.7073 -2.7073 -2.4743 -2.4743 -2.0637 -2.0637 1.7121 1.7121 1.7169 1.7169 2.0301 2.0301 2.0699 2.0699 2.1039 2.1039 5.5306 5.5306 6.6806 6.6806 6.7781 6.7781 7.4025 7.4025 7.6249 7.6249 8.3992 8.3992 9.7140 9.7140 11.2346 11.2346 11.6867 11.6867 12.4502 12.4502 k = 0.0000 0.0000 0.4740 ( 3888 PWs) bands (ev): -18.3680 -18.3680 -18.2162 -18.2162 -5.4558 -5.4558 -5.2680 -5.2680 -4.2899 -4.2899 -3.9759 -3.9759 -3.3201 -3.3201 -2.7034 -2.7034 -2.4771 -2.4771 -2.0602 -2.0602 1.7127 1.7127 1.7172 1.7172 2.0292 2.0292 2.0715 2.0715 2.1081 2.1081 5.5262 5.5262 6.6528 6.6528 6.7836 6.7836 7.3855 7.3855 7.5825 7.5825 8.3947 8.3947 9.7239 9.7239 11.3232 11.3232 11.6681 11.6681 12.4348 12.4348 k = 0.0000 0.0000 0.4966 ( 3888 PWs) bands (ev): -18.3632 -18.3632 -18.2166 -18.2166 -5.4626 -5.4626 -5.2823 -5.2823 -4.2935 -4.2935 -3.9819 -3.9819 -3.3212 -3.3212 -2.7017 -2.7017 -2.4821 -2.4821 -2.0578 -2.0578 1.7132 1.7132 1.7174 1.7174 2.0284 2.0284 2.0730 2.0730 2.1122 2.1122 5.5221 5.5221 6.6312 6.6312 6.7895 6.7895 7.3691 7.3691 7.5454 7.5454 8.3915 8.3915 9.7335 9.7335 11.4036 11.4036 11.6440 11.6440 12.4309 12.4309 k = 0.0000 0.0000 0.5192 ( 3884 PWs) bands (ev): -18.3584 -18.3584 -18.2170 -18.2170 -5.4690 -5.4690 -5.2951 -5.2951 -4.2968 -4.2968 -3.9877 -3.9877 -3.3223 -3.3223 -2.7019 -2.7019 -2.4894 -2.4894 -2.0568 -2.0568 1.7138 1.7138 1.7177 1.7177 2.0276 2.0276 2.0744 2.0744 2.1163 2.1163 5.5186 5.5186 6.6161 6.6161 6.7957 6.7957 7.3534 7.3534 7.5140 7.5140 8.3896 8.3896 9.7425 9.7425 11.4724 11.4724 11.6154 11.6154 12.4416 12.4416 k = 0.0000 0.0000 0.5417 ( 3888 PWs) bands (ev): -18.3534 -18.3534 -18.2174 -18.2174 -5.4749 -5.4749 -5.3062 -5.3062 -4.2999 -4.2999 -3.9935 -3.9935 -3.3231 -3.3231 -2.7040 -2.7040 -2.4991 -2.4991 -2.0573 -2.0573 1.7143 1.7143 1.7180 1.7180 2.0268 2.0268 2.0757 2.0757 2.1203 2.1203 5.5157 5.5157 6.6074 6.6074 6.8021 6.8021 7.3383 7.3383 7.4887 7.4887 8.3889 8.3889 9.7508 9.7508 11.5261 11.5261 11.5836 11.5836 12.3776 12.3776 k = 0.0000 0.0000 0.5643 ( 3880 PWs) bands (ev): -18.3485 -18.3485 -18.2179 -18.2179 -5.4802 -5.4802 -5.3158 -5.3158 -4.3029 -4.3029 -3.9992 -3.9992 -3.3238 -3.3238 -2.7078 -2.7078 -2.5113 -2.5113 -2.0596 -2.0596 1.7149 1.7149 1.7184 1.7184 2.0261 2.0261 2.0769 2.0769 2.1240 2.1240 5.5134 5.5134 6.6053 6.6053 6.8088 6.8088 7.3239 7.3239 7.4695 7.4695 8.3893 8.3893 9.7580 9.7580 11.5480 11.5480 11.5643 11.5643 12.2664 12.2664 k = 0.0000 0.0000 0.5869 ( 3886 PWs) bands (ev): -18.3435 -18.3435 -18.2183 -18.2183 -5.4849 -5.4849 -5.3236 -5.3236 -4.3057 -4.3057 -4.0048 -4.0048 -3.3242 -3.3242 -2.7131 -2.7131 -2.5261 -2.5261 -2.0638 -2.0638 1.7156 1.7156 1.7187 1.7187 2.0254 2.0254 2.0781 2.0781 2.1275 2.1275 5.5119 5.5119 6.6096 6.6096 6.8157 6.8157 7.3103 7.3103 7.4566 7.4566 8.3907 8.3907 9.7636 9.7636 11.5127 11.5127 11.5837 11.5837 12.1550 12.1550 k = 0.0000 0.0000 0.6095 ( 3890 PWs) bands (ev): -18.3385 -18.3385 -18.2188 -18.2188 -5.4889 -5.4889 -5.3299 -5.3299 -4.3084 -4.3084 -4.0102 -4.0102 -3.3244 -3.3244 -2.7198 -2.7198 -2.5433 -2.5433 -2.0701 -2.0701 1.7164 1.7164 1.7191 1.7191 2.0248 2.0248 2.0793 2.0793 2.1306 2.1306 5.5111 5.5111 6.6201 6.6201 6.8229 6.8229 7.2974 7.2974 7.4499 7.4499 8.3932 8.3932 9.7670 9.7670 11.4757 11.4757 11.5891 11.5891 12.0459 12.0459 k = 0.0000 0.0000 0.6320 ( 3892 PWs) bands (ev): -18.3335 -18.3335 -18.2193 -18.2193 -5.4922 -5.4922 -5.3345 -5.3345 -4.3109 -4.3109 -4.0155 -4.0155 -3.3243 -3.3243 -2.7279 -2.7279 -2.5627 -2.5627 -2.0786 -2.0786 1.7174 1.7174 1.7194 1.7194 2.0242 2.0242 2.0804 2.0804 2.1334 2.1334 5.5113 5.5113 6.6365 6.6365 6.8306 6.8306 7.2853 7.2853 7.4496 7.4496 8.3967 8.3967 9.7678 9.7678 11.4381 11.4381 11.5831 11.5831 11.9411 11.9411 k = 0.0000 0.0000 0.6546 ( 3884 PWs) bands (ev): -18.3285 -18.3285 -18.2198 -18.2198 -5.4945 -5.4945 -5.3376 -5.3376 -4.3134 -4.3134 -4.0205 -4.0205 -3.3240 -3.3240 -2.7373 -2.7373 -2.5842 -2.5842 -2.0893 -2.0893 1.7185 1.7185 1.7198 1.7198 2.0238 2.0238 2.0816 2.0816 2.1359 2.1359 5.5123 5.5123 6.6584 6.6584 6.8389 6.8389 7.2740 7.2740 7.4554 7.4554 8.4010 8.4010 9.7652 9.7652 11.4005 11.4005 11.5685 11.5685 11.8424 11.8424 k = 0.0000 0.0000 0.6772 ( 3870 PWs) bands (ev): -18.3235 -18.3235 -18.2203 -18.2203 -5.4960 -5.4960 -5.3392 -5.3392 -4.3158 -4.3158 -4.0252 -4.0252 -3.3235 -3.3235 -2.7481 -2.7481 -2.6074 -2.6074 -2.1024 -2.1024 1.7198 1.7198 1.7202 1.7202 2.0234 2.0234 2.0828 2.0828 2.1381 2.1381 5.5143 5.5143 6.6853 6.6853 6.8481 6.8481 7.2635 7.2635 7.4671 7.4671 8.4061 8.4061 9.7584 9.7584 11.3631 11.3631 11.5479 11.5479 11.7514 11.7514 k = 0.0000 0.0000 0.6998 ( 3866 PWs) bands (ev): -18.3186 -18.3186 -18.2208 -18.2208 -5.4964 -5.4964 -5.3394 -5.3394 -4.3182 -4.3182 -4.0296 -4.0296 -3.3227 -3.3227 -2.7604 -2.7604 -2.6318 -2.6318 -2.1177 -2.1177 1.7205 1.7205 1.7213 1.7213 2.0232 2.0232 2.0839 2.0839 2.1399 2.1399 5.5172 5.5172 6.7163 6.7163 6.8585 6.8585 7.2539 7.2539 7.4844 7.4844 8.4119 8.4119 9.7469 9.7469 11.3263 11.3263 11.5233 11.5233 11.6693 11.6693 k = 0.0000 0.0000 0.7223 ( 3856 PWs) bands (ev): -18.3138 -18.3138 -18.2213 -18.2213 -5.4959 -5.4959 -5.3384 -5.3384 -4.3205 -4.3205 -4.0336 -4.0336 -3.3219 -3.3219 -2.7746 -2.7746 -2.6567 -2.6567 -2.1351 -2.1351 1.7208 1.7208 1.7229 1.7229 2.0230 2.0230 2.0851 2.0851 2.1415 2.1415 5.5213 5.5213 6.7502 6.7502 6.8708 6.8708 7.2451 7.2451 7.5071 7.5071 8.4183 8.4183 9.7300 9.7300 11.2903 11.2903 11.4961 11.4961 11.5974 11.5974 k = 0.0000 0.0000 0.7449 ( 3852 PWs) bands (ev): -18.3090 -18.3090 -18.2218 -18.2218 -5.4942 -5.4942 -5.3362 -5.3362 -4.3229 -4.3229 -4.0372 -4.0372 -3.3210 -3.3210 -2.7910 -2.7910 -2.6816 -2.6816 -2.1547 -2.1547 1.7211 1.7211 1.7247 1.7247 2.0228 2.0228 2.0862 2.0862 2.1428 2.1428 5.5263 5.5263 6.7853 6.7853 6.8863 6.8863 7.2372 7.2372 7.5348 7.5348 8.4253 8.4253 9.7075 9.7075 11.2553 11.2553 11.4675 11.4675 11.5364 11.5364 k = 0.0000 0.0000 0.7675 ( 3856 PWs) bands (ev): -18.3043 -18.3043 -18.2223 -18.2223 -5.4915 -5.4915 -5.3330 -5.3330 -4.3252 -4.3252 -4.0402 -4.0402 -3.3201 -3.3201 -2.8099 -2.8099 -2.7055 -2.7055 -2.1761 -2.1761 1.7214 1.7214 1.7266 1.7266 2.0228 2.0228 2.0872 2.0872 2.1438 2.1438 5.5324 5.5324 6.8184 6.8184 6.9073 6.9073 7.2303 7.2303 7.5672 7.5672 8.4328 8.4328 9.6792 9.6792 11.2215 11.2215 11.4380 11.4380 11.4868 11.4868 k = 0.0000 0.0000 0.7901 ( 3860 PWs) bands (ev): -18.2998 -18.2998 -18.2227 -18.2227 -5.4877 -5.4877 -5.3289 -5.3289 -4.3276 -4.3276 -4.0426 -4.0426 -3.3192 -3.3192 -2.8319 -2.8319 -2.7279 -2.7279 -2.1992 -2.1992 1.7217 1.7217 1.7286 1.7286 2.0228 2.0228 2.0882 2.0882 2.1446 2.1446 5.5396 5.5396 6.8460 6.8460 6.9365 6.9365 7.2246 7.2246 7.6038 7.6038 8.4407 8.4407 9.6453 9.6453 11.1889 11.1889 11.4084 11.4084 11.4488 11.4488 k = 0.0000 0.0000 0.8126 ( 3866 PWs) bands (ev): -18.2954 -18.2954 -18.2232 -18.2232 -5.4828 -5.4828 -5.3241 -5.3241 -4.3300 -4.3300 -4.0444 -4.0444 -3.3185 -3.3185 -2.8567 -2.8567 -2.7484 -2.7484 -2.2237 -2.2237 1.7219 1.7219 1.7307 1.7307 2.0228 2.0228 2.0892 2.0892 2.1453 2.1453 5.5477 5.5477 6.8672 6.8672 6.9738 6.9738 7.2203 7.2203 7.6443 7.6443 8.4488 8.4488 9.6065 9.6065 11.1578 11.1578 11.3790 11.3790 11.4221 11.4221 k = 0.0000 0.0000 0.8352 ( 3862 PWs) bands (ev): -18.2911 -18.2911 -18.2237 -18.2237 -5.4768 -5.4768 -5.3186 -5.3186 -4.3325 -4.3325 -4.0456 -4.0456 -3.3181 -3.3181 -2.8839 -2.8839 -2.7671 -2.7671 -2.2493 -2.2493 1.7221 1.7221 1.7328 1.7328 2.0229 2.0229 2.0902 2.0902 2.1458 2.1458 5.5569 5.5569 6.8840 6.8840 7.0157 7.0157 7.2181 7.2181 7.6882 7.6882 8.4573 8.4573 9.5636 9.5636 11.1282 11.1282 11.3503 11.3503 11.4060 11.4060 k = 0.0000 0.0000 0.8578 ( 3846 PWs) bands (ev): -18.2870 -18.2870 -18.2242 -18.2242 -5.4699 -5.4699 -5.3127 -5.3127 -4.3351 -4.3351 -4.0459 -4.0459 -3.3180 -3.3180 -2.9127 -2.9127 -2.7843 -2.7843 -2.2756 -2.2756 1.7223 1.7223 1.7351 1.7351 2.0231 2.0231 2.0911 2.0911 2.1463 2.1463 5.5669 5.5669 6.8983 6.8983 7.0581 7.0581 7.2191 7.2191 7.7350 7.7350 8.4659 8.4659 9.5179 9.5179 11.1001 11.1001 11.3225 11.3225 11.3996 11.3996 k = 0.0000 0.0000 0.8803 ( 3848 PWs) bands (ev): -18.2831 -18.2831 -18.2246 -18.2246 -5.4620 -5.4620 -5.3064 -5.3064 -4.3378 -4.3378 -4.0456 -4.0456 -3.3183 -3.3183 -2.9425 -2.9425 -2.8005 -2.8005 -2.3024 -2.3024 1.7225 1.7225 1.7372 1.7372 2.0234 2.0234 2.0920 2.0920 2.1466 2.1466 5.5778 5.5778 6.9111 6.9111 7.0964 7.0964 7.2260 7.2260 7.7841 7.7841 8.4746 8.4746 9.4705 9.4705 11.0736 11.0736 11.2957 11.2957 11.4018 11.4018 k = 0.0000 0.0000 0.9029 ( 3842 PWs) bands (ev): -18.2794 -18.2794 -18.2250 -18.2250 -5.4533 -5.4533 -5.2999 -5.2999 -4.3406 -4.3406 -4.0444 -4.0444 -3.3191 -3.3191 -2.9725 -2.9725 -2.8160 -2.8160 -2.3292 -2.3292 1.7226 1.7226 1.7394 1.7394 2.0236 2.0236 2.0927 2.0927 2.1469 2.1469 5.5894 5.5894 6.9232 6.9232 7.1252 7.1252 7.2425 7.2425 7.8350 7.8350 8.4833 8.4833 9.4228 9.4228 11.0488 11.0488 11.2701 11.2701 11.4115 11.4115 k = 0.0000 0.0000 0.9255 ( 3850 PWs) bands (ev): -18.2758 -18.2758 -18.2254 -18.2254 -5.4439 -5.4439 -5.2934 -5.2934 -4.3435 -4.3435 -4.0425 -4.0425 -3.3204 -3.3204 -3.0022 -3.0022 -2.8309 -2.8309 -2.3557 -2.3557 1.7228 1.7228 1.7415 1.7415 2.0239 2.0239 2.0935 2.0935 2.1471 2.1471 5.6015 5.6015 6.9344 6.9344 7.1421 7.1421 7.2703 7.2703 7.8870 7.8870 8.4920 8.4920 9.3762 9.3762 11.0257 11.0257 11.2459 11.2459 11.4273 11.4273 k = 0.0000 0.0000 0.9481 ( 3850 PWs) bands (ev): -18.2725 -18.2725 -18.2258 -18.2258 -5.4339 -5.4339 -5.2869 -5.2869 -4.3466 -4.3466 -4.0399 -4.0399 -3.3222 -3.3222 -3.0312 -3.0312 -2.8454 -2.8454 -2.3815 -2.3815 1.7229 1.7229 1.7435 1.7435 2.0242 2.0242 2.0941 2.0941 2.1474 2.1474 5.6141 5.6141 6.9451 6.9451 7.1500 7.1500 7.3051 7.3051 7.9394 7.9394 8.5006 8.5006 9.3317 9.3317 11.0043 11.0043 11.2231 11.2231 11.4482 11.4482 k = 0.0000 0.0000 0.9706 ( 3846 PWs) bands (ev): -18.2694 -18.2694 -18.2262 -18.2262 -5.4234 -5.4234 -5.2807 -5.2807 -4.3499 -4.3499 -4.0366 -4.0366 -3.3243 -3.3243 -3.0591 -3.0591 -2.8595 -2.8595 -2.4061 -2.4061 1.7230 1.7230 1.7455 1.7455 2.0245 2.0245 2.0947 2.0947 2.1476 2.1476 5.6269 5.6269 6.9550 6.9550 7.1533 7.1533 7.3419 7.3419 7.9915 7.9915 8.5092 8.5092 9.2904 9.2904 10.9846 10.9846 11.2020 11.2020 11.4728 11.4728 k = 0.0000 0.0000 0.9932 ( 3854 PWs) bands (ev): -18.2666 -18.2666 -18.2265 -18.2265 -5.4127 -5.4127 -5.2747 -5.2747 -4.3532 -4.3532 -4.0328 -4.0328 -3.3268 -3.3268 -3.0858 -3.0858 -2.8731 -2.8731 -2.4294 -2.4294 1.7231 1.7231 1.7473 1.7473 2.0248 2.0248 2.0952 2.0952 2.1478 2.1478 5.6398 5.6398 6.9643 6.9643 7.1546 7.1546 7.3773 7.3773 8.0425 8.0425 8.5175 8.5175 9.2531 9.2531 10.9667 10.9667 11.1824 11.1824 11.5001 11.5001 k = 0.0000 0.0000 1.0158 ( 3854 PWs) bands (ev): -18.2639 -18.2639 -18.2269 -18.2269 -5.4019 -5.4019 -5.2692 -5.2692 -4.3565 -4.3565 -4.0286 -4.0286 -3.3292 -3.3292 -3.1112 -3.1112 -2.8861 -2.8861 -2.4511 -2.4511 1.7232 1.7232 1.7490 1.7490 2.0251 2.0251 2.0957 2.0957 2.1480 2.1480 5.6526 5.6526 6.9727 6.9727 7.1549 7.1549 7.4099 7.4099 8.0917 8.0917 8.5257 8.5257 9.2204 9.2204 10.9505 10.9505 11.1646 11.1646 11.5290 11.5290 k = 0.0000 0.0000 1.0384 ( 3852 PWs) bands (ev): -18.2616 -18.2616 -18.2271 -18.2271 -5.3913 -5.3913 -5.2642 -5.2642 -4.3599 -4.3599 -4.0241 -4.0241 -3.3314 -3.3314 -3.1353 -3.1353 -2.8983 -2.8983 -2.4707 -2.4707 1.7233 1.7233 1.7506 1.7506 2.0254 2.0254 2.0961 2.0961 2.1481 2.1481 5.6649 5.6649 6.9804 6.9804 7.1548 7.1548 7.4386 7.4386 8.1381 8.1381 8.5336 8.5336 9.1925 9.1925 10.9360 10.9360 11.1486 11.1486 11.5584 11.5584 k = 0.0000 0.0000 1.0609 ( 3856 PWs) bands (ev): -18.2594 -18.2594 -18.2274 -18.2274 -5.3811 -5.3811 -5.2597 -5.2597 -4.3631 -4.3631 -4.0196 -4.0196 -3.3328 -3.3328 -3.1582 -3.1582 -2.9095 -2.9095 -2.4883 -2.4883 1.7233 1.7233 1.7520 1.7520 2.0256 2.0256 2.0964 2.0964 2.1483 2.1483 5.6766 5.6766 6.9872 6.9872 7.1546 7.1546 7.4631 7.4631 8.1810 8.1810 8.5413 8.5413 9.1695 9.1695 10.9232 10.9232 11.1343 11.1343 11.5873 11.5873 k = 0.0000 0.0000 1.0835 ( 3854 PWs) bands (ev): -18.2576 -18.2576 -18.2276 -18.2276 -5.3714 -5.3714 -5.2560 -5.2560 -4.3662 -4.3662 -4.0151 -4.0151 -3.3333 -3.3333 -3.1799 -3.1799 -2.9196 -2.9196 -2.5037 -2.5037 1.7234 1.7234 1.7533 1.7533 2.0259 2.0259 2.0968 2.0968 2.1485 2.1485 5.6874 5.6874 6.9932 6.9932 7.1543 7.1543 7.4833 7.4833 8.2195 8.2195 8.5486 8.5486 9.1511 9.1511 10.9122 10.9122 11.1219 11.1219 11.6147 11.6147 k = 0.0000 0.0000 1.1061 ( 3854 PWs) bands (ev): -18.2560 -18.2560 -18.2278 -18.2278 -5.3626 -5.3626 -5.2528 -5.2528 -4.3691 -4.3691 -4.0110 -4.0110 -3.3323 -3.3323 -3.2004 -3.2004 -2.9284 -2.9284 -2.5167 -2.5167 1.7234 1.7234 1.7543 1.7543 2.0261 2.0261 2.0970 2.0970 2.1486 2.1486 5.6971 5.6971 6.9982 6.9982 7.1541 7.1541 7.4993 7.4993 8.2531 8.2531 8.5554 8.5554 9.1371 9.1371 10.9028 10.9028 11.1113 11.1113 11.6398 11.6398 k = 0.0000 0.0000 1.1286 ( 3854 PWs) bands (ev): -18.2547 -18.2547 -18.2280 -18.2280 -5.3550 -5.3550 -5.2503 -5.2503 -4.3716 -4.3716 -4.0073 -4.0073 -3.3297 -3.3297 -3.2196 -3.2196 -2.9356 -2.9356 -2.5273 -2.5273 1.7234 1.7234 1.7552 1.7552 2.0263 2.0263 2.0972 2.0972 2.1487 2.1487 5.7054 5.7054 7.0023 7.0023 7.1540 7.1540 7.5116 7.5116 8.2811 8.2811 8.5616 8.5616 9.1268 9.1268 10.8952 10.8952 11.1026 11.1026 11.6617 11.6617 k = 0.0000 0.0000 1.1512 ( 3854 PWs) bands (ev): -18.2537 -18.2537 -18.2281 -18.2281 -5.3487 -5.3487 -5.2485 -5.2485 -4.3736 -4.3736 -4.0043 -4.0043 -3.3255 -3.3255 -3.2372 -3.2372 -2.9413 -2.9413 -2.5356 -2.5356 1.7235 1.7235 1.7559 1.7559 2.0264 2.0264 2.0974 2.0974 2.1488 2.1488 5.7120 5.7120 7.0055 7.0055 7.1539 7.1539 7.5206 7.5206 8.3032 8.3032 8.5669 8.5669 9.1196 9.1196 10.8893 10.8893 11.0958 11.0958 11.6795 11.6795 k = 0.0000 0.0000 1.1738 ( 3844 PWs) bands (ev): -18.2530 -18.2530 -18.2282 -18.2282 -5.3440 -5.3440 -5.2472 -5.2472 -4.3752 -4.3752 -4.0021 -4.0021 -3.3200 -3.3200 -3.2525 -3.2525 -2.9455 -2.9455 -2.5415 -2.5415 1.7235 1.7235 1.7564 1.7564 2.0265 2.0265 2.0975 2.0975 2.1489 2.1489 5.7170 5.7170 7.0078 7.0078 7.1538 7.1538 7.5266 7.5266 8.3190 8.3190 8.5710 8.5710 9.1150 9.1150 10.8851 10.8851 11.0910 11.0910 11.6928 11.6928 k = 0.0000 0.0000 1.1964 ( 3844 PWs) bands (ev): -18.2526 -18.2526 -18.2283 -18.2283 -5.3411 -5.3411 -5.2465 -5.2465 -4.3761 -4.3761 -4.0007 -4.0007 -3.3144 -3.3144 -3.2640 -3.2640 -2.9479 -2.9479 -2.5451 -2.5451 1.7235 1.7235 1.7567 1.7567 2.0266 2.0266 2.0976 2.0976 2.1490 2.1490 5.7200 5.7200 7.0092 7.0092 7.1538 7.1538 7.5300 7.5300 8.3286 8.3286 8.5736 8.5736 9.1124 9.1124 10.8826 10.8826 11.0881 11.0881 11.7009 11.7009 k = 0.0000 0.0000 1.2189 ( 3848 PWs) bands (ev): -18.2524 -18.2524 -18.2283 -18.2283 -5.3401 -5.3401 -5.2463 -5.2463 -4.3764 -4.3764 -4.0002 -4.0002 -3.3117 -3.3117 -3.2687 -3.2687 -2.9488 -2.9488 -2.5462 -2.5462 1.7235 1.7235 1.7568 1.7568 2.0266 2.0266 2.0976 2.0976 2.1490 2.1490 5.7210 5.7210 7.0096 7.0096 7.1538 7.1538 7.5311 7.5311 8.3317 8.3317 8.5745 8.5745 9.1116 9.1116 10.8817 10.8817 11.0871 11.0871 11.7037 11.7037 k = 0.0000 0.0000 1.2189 ( 3848 PWs) bands (ev): -18.2524 -18.2524 -18.2283 -18.2283 -5.3401 -5.3401 -5.2463 -5.2463 -4.3764 -4.3764 -4.0002 -4.0002 -3.3117 -3.3117 -3.2687 -3.2687 -2.9488 -2.9488 -2.5462 -2.5462 1.7235 1.7235 1.7568 1.7568 2.0266 2.0266 2.0976 2.0976 2.1490 2.1490 5.7210 5.7210 7.0096 7.0096 7.1538 7.1538 7.5311 7.5311 8.3317 8.3317 8.5745 8.5745 9.1116 9.1116 10.8817 10.8817 11.0871 11.0871 11.7037 11.7037 k =-0.0084 0.0187 1.2189 ( 3848 PWs) bands (ev): -18.2524 -18.2524 -18.2284 -18.2284 -5.3405 -5.3405 -5.2469 -5.2469 -4.3767 -4.3767 -4.0004 -4.0004 -3.3145 -3.3145 -3.2629 -3.2629 -2.9484 -2.9484 -2.5459 -2.5459 1.7235 1.7235 1.7568 1.7568 2.0266 2.0266 2.0976 2.0976 2.1490 2.1490 5.7187 5.7187 7.0095 7.0095 7.1529 7.1529 7.5313 7.5313 8.3312 8.3312 8.5717 8.5717 9.1122 9.1122 10.8819 10.8819 11.0896 11.0896 11.7050 11.7050 k =-0.0169 0.0375 1.2189 ( 3852 PWs) bands (ev): -18.2524 -18.2524 -18.2287 -18.2287 -5.3417 -5.3417 -5.2487 -5.2487 -4.3776 -4.3776 -4.0009 -4.0009 -3.3198 -3.3198 -3.2485 -3.2485 -2.9473 -2.9473 -2.5450 -2.5450 1.7235 1.7235 1.7568 1.7568 2.0266 2.0266 2.0978 2.0978 2.1489 2.1489 5.7118 5.7118 7.0090 7.0090 7.1503 7.1503 7.5317 7.5317 8.3296 8.3296 8.5632 8.5632 9.1138 9.1138 10.8823 10.8823 11.0972 11.0972 11.7091 11.7091 k =-0.0253 0.0562 1.2189 ( 3854 PWs) bands (ev): -18.2523 -18.2523 -18.2293 -18.2293 -5.3438 -5.3438 -5.2516 -5.2516 -4.3790 -4.3790 -4.0018 -4.0018 -3.3242 -3.3242 -3.2293 -3.2293 -2.9455 -2.9455 -2.5434 -2.5434 1.7236 1.7236 1.7567 1.7567 2.0266 2.0266 2.0980 2.0980 2.1489 2.1489 5.7003 5.7003 7.0082 7.0082 7.1458 7.1458 7.5325 7.5325 8.3269 8.3269 8.5494 8.5494 9.1167 9.1167 10.8832 10.8832 11.1097 11.1097 11.7160 11.7160 k =-0.0337 0.0750 1.2189 ( 3858 PWs) bands (ev): -18.2522 -18.2522 -18.2302 -18.2302 -5.3467 -5.3467 -5.2557 -5.2557 -4.3808 -4.3808 -4.0029 -4.0029 -3.3265 -3.3265 -3.2066 -3.2066 -2.9429 -2.9429 -2.5411 -2.5411 1.7236 1.7236 1.7565 1.7565 2.0265 2.0265 2.0983 2.0983 2.1489 2.1489 5.6846 5.6846 7.0071 7.0071 7.1396 7.1396 7.5336 7.5336 8.3227 8.3227 8.5306 8.5306 9.1207 9.1207 10.8847 10.8847 11.1272 11.1272 11.7255 11.7255 k =-0.0421 0.0937 1.2189 ( 3858 PWs) bands (ev): -18.2521 -18.2521 -18.2313 -18.2313 -5.3503 -5.3503 -5.2607 -5.2607 -4.3828 -4.3828 -4.0044 -4.0044 -3.3262 -3.3262 -3.1814 -3.1814 -2.9395 -2.9395 -2.5381 -2.5381 1.7237 1.7237 1.7564 1.7564 2.0265 2.0265 2.0987 2.0987 2.1488 2.1488 5.6649 5.6649 7.0055 7.0055 7.1315 7.1315 7.5349 7.5349 8.3168 8.3168 8.5076 8.5076 9.1259 9.1259 10.8869 10.8869 11.1496 11.1496 11.7378 11.7378 k =-0.0506 0.1124 1.2189 ( 3858 PWs) bands (ev): -18.2519 -18.2519 -18.2326 -18.2326 -5.3547 -5.3547 -5.2667 -5.2667 -4.3851 -4.3851 -4.0062 -4.0062 -3.3233 -3.3233 -3.1541 -3.1541 -2.9353 -2.9353 -2.5344 -2.5344 1.7238 1.7238 1.7562 1.7562 2.0265 2.0265 2.0992 2.0992 2.1488 2.1488 5.6414 5.6414 7.0035 7.0035 7.1216 7.1216 7.5367 7.5367 8.3086 8.3086 8.4814 8.4814 9.1323 9.1323 10.8901 10.8901 11.1769 11.1769 11.7527 11.7527 k =-0.0506 0.1124 1.2189 ( 3858 PWs) bands (ev): -18.2519 -18.2519 -18.2326 -18.2326 -5.3547 -5.3547 -5.2667 -5.2667 -4.3851 -4.3851 -4.0062 -4.0062 -3.3233 -3.3233 -3.1541 -3.1541 -2.9353 -2.9353 -2.5344 -2.5344 1.7238 1.7238 1.7562 1.7562 2.0265 2.0265 2.0992 2.0992 2.1488 2.1488 5.6414 5.6414 7.0035 7.0035 7.1216 7.1216 7.5367 7.5367 8.3086 8.3086 8.4814 8.4814 9.1323 9.1323 10.8901 10.8901 11.1769 11.1769 11.7527 11.7527 k =-0.0570 0.1267 1.2033 ( 3854 PWs) bands (ev): -18.2519 -18.2519 -18.2337 -18.2337 -5.3590 -5.3590 -5.2719 -5.2719 -4.3866 -4.3866 -4.0079 -4.0079 -3.3194 -3.3194 -3.1316 -3.1316 -2.9309 -2.9309 -2.5304 -2.5304 1.7238 1.7238 1.7559 1.7559 2.0264 2.0264 2.0996 2.0996 2.1488 2.1488 5.6208 5.6208 7.0014 7.0014 7.1128 7.1128 7.5377 7.5377 8.2987 8.2987 8.4595 8.4595 9.1385 9.1385 10.8938 10.8938 11.2014 11.2014 11.7645 11.7645 k =-0.0634 0.1410 1.1876 ( 3856 PWs) bands (ev): -18.2519 -18.2519 -18.2349 -18.2349 -5.3647 -5.3647 -5.2777 -5.2777 -4.3876 -4.3876 -4.0101 -4.0101 -3.3136 -3.3136 -3.1074 -3.1074 -2.9250 -2.9250 -2.5249 -2.5249 1.7239 1.7239 1.7556 1.7556 2.0263 2.0263 2.1000 2.1000 2.1488 2.1488 5.5977 5.5977 6.9983 6.9983 7.1026 7.1026 7.5378 7.5378 8.2840 8.2840 8.4356 8.4356 9.1464 9.1464 10.8989 10.8989 11.2295 11.2295 11.7753 11.7753 k =-0.0698 0.1553 1.1720 ( 3852 PWs) bands (ev): -18.2521 -18.2521 -18.2363 -18.2363 -5.3719 -5.3719 -5.2841 -5.2841 -4.3878 -4.3878 -4.0127 -4.0127 -3.3059 -3.3059 -3.0823 -3.0823 -2.9173 -2.9173 -2.5176 -2.5176 1.7239 1.7239 1.7551 1.7551 2.0262 2.0262 2.1004 2.1004 2.1488 2.1488 5.5725 5.5725 6.9940 6.9940 7.0910 7.0910 7.5369 7.5369 8.2643 8.2643 8.4102 8.4102 9.1561 9.1561 10.9056 10.9056 11.2612 11.2612 11.7853 11.7853 k =-0.0763 0.1695 1.1563 ( 3850 PWs) bands (ev): -18.2524 -18.2524 -18.2377 -18.2377 -5.3805 -5.3805 -5.2910 -5.2910 -4.3873 -4.3873 -4.0156 -4.0156 -3.2964 -3.2964 -3.0571 -3.0571 -2.9074 -2.9074 -2.5087 -2.5087 1.7239 1.7239 1.7546 1.7546 2.0260 2.0260 2.1007 2.1007 2.1489 2.1489 5.5454 5.5454 6.9883 6.9883 7.0781 7.0781 7.5348 7.5348 8.2397 8.2397 8.3834 8.3834 9.1678 9.1678 10.9140 10.9140 11.2964 11.2964 11.7946 11.7946 k =-0.0827 0.1838 1.1407 ( 3846 PWs) bands (ev): -18.2528 -18.2528 -18.2392 -18.2392 -5.3905 -5.3905 -5.2984 -5.2984 -4.3858 -4.3858 -4.0188 -4.0188 -3.2851 -3.2851 -3.0327 -3.0327 -2.8948 -2.8948 -2.4980 -2.4980 1.7239 1.7239 1.7539 1.7539 2.0258 2.0258 2.1011 2.1011 2.1491 2.1491 5.5168 5.5168 6.9805 6.9805 7.0645 7.0645 7.5313 7.5313 8.2102 8.2102 8.3555 8.3555 9.1816 9.1816 10.9239 10.9239 11.3350 11.3350 11.8035 11.8035 k =-0.0891 0.1981 1.1250 ( 3846 PWs) bands (ev): -18.2533 -18.2533 -18.2409 -18.2409 -5.4017 -5.4017 -5.3062 -5.3062 -4.3834 -4.3834 -4.0220 -4.0220 -3.2723 -3.2723 -3.0098 -3.0098 -2.8791 -2.8791 -2.4855 -2.4855 1.7239 1.7239 1.7531 1.7531 2.0255 2.0255 2.1013 2.1013 2.1494 2.1494 5.4869 5.4869 6.9700 6.9700 7.0508 7.0508 7.5261 7.5261 8.1763 8.1763 8.3264 8.3264 9.1979 9.1979 10.9354 10.9354 11.3771 11.3771 11.8121 11.8121 k =-0.0955 0.2124 1.1094 ( 3848 PWs) bands (ev): -18.2539 -18.2539 -18.2425 -18.2425 -5.4141 -5.4141 -5.3145 -5.3145 -4.3799 -4.3799 -4.0253 -4.0253 -3.2580 -3.2580 -2.9892 -2.9892 -2.8600 -2.8600 -2.4713 -2.4713 1.7238 1.7238 1.7522 1.7522 2.0252 2.0252 2.1016 2.1016 2.1497 2.1497 5.4562 5.4562 6.9562 6.9562 7.0379 7.0379 7.5189 7.5189 8.1384 8.1384 8.2962 8.2962 9.2167 9.2167 10.9485 10.9485 11.4224 11.4224 11.8210 11.8210 k =-0.1019 0.2266 1.0937 ( 3855 PWs) bands (ev): -18.2546 -18.2546 -18.2443 -18.2443 -5.4275 -5.4275 -5.3231 -5.3231 -4.3755 -4.3755 -4.0285 -4.0285 -3.2424 -3.2424 -2.9711 -2.9711 -2.8377 -2.8377 -2.4553 -2.4553 1.7236 1.7236 1.7511 1.7511 2.0248 2.0248 2.1017 2.1017 2.1503 2.1503 5.4249 5.4249 6.9383 6.9383 7.0262 7.0262 7.5095 7.5095 8.0970 8.0970 8.2648 8.2648 9.2382 9.2382 10.9631 10.9631 11.4708 11.4708 11.8302 11.8302 k =-0.1084 0.2409 1.0781 ( 3858 PWs) bands (ev): -18.2553 -18.2553 -18.2461 -18.2461 -5.4419 -5.4419 -5.3321 -5.3321 -4.3701 -4.3701 -4.0316 -4.0316 -3.2259 -3.2259 -2.9552 -2.9552 -2.8125 -2.8125 -2.4375 -2.4375 1.7234 1.7234 1.7500 1.7500 2.0243 2.0243 2.1017 2.1017 2.1510 2.1510 5.3932 5.3932 6.9165 6.9165 7.0161 7.0161 7.4977 7.4977 8.0526 8.0526 8.2321 8.2321 9.2625 9.2625 10.9792 10.9792 11.5224 11.5224 11.8402 11.8402 k =-0.1148 0.2552 1.0624 ( 3858 PWs) bands (ev): -18.2562 -18.2562 -18.2479 -18.2479 -5.4569 -5.4569 -5.3415 -5.3415 -4.3638 -4.3638 -4.0344 -4.0344 -3.2084 -3.2084 -2.9410 -2.9410 -2.7853 -2.7853 -2.4180 -2.4180 1.7232 1.7232 1.7488 1.7488 2.0238 2.0238 2.1016 2.1016 2.1519 2.1519 5.3614 5.3614 6.8912 6.8912 7.0072 7.0072 7.4833 7.4833 8.0057 8.0057 8.1983 8.1983 9.2897 9.2897 10.9967 10.9967 11.5768 11.5768 11.8512 11.8512 k =-0.1212 0.2695 1.0468 ( 3858 PWs) bands (ev): -18.2571 -18.2571 -18.2498 -18.2498 -5.4726 -5.4726 -5.3511 -5.3511 -4.3567 -4.3567 -4.0369 -4.0369 -3.1901 -3.1901 -2.9282 -2.9282 -2.7569 -2.7569 -2.3968 -2.3968 1.7229 1.7229 1.7475 1.7475 2.0232 2.0232 2.1014 2.1014 2.1529 2.1529 5.3297 5.3297 6.8629 6.8629 6.9993 6.9993 7.4662 7.4662 7.9567 7.9567 8.1634 8.1634 9.3196 9.3196 11.0156 11.0156 11.6341 11.6341 11.8636 11.8636 k =-0.1276 0.2837 1.0311 ( 3858 PWs) bands (ev): -18.2580 -18.2580 -18.2518 -18.2518 -5.4887 -5.4887 -5.3610 -5.3610 -4.3488 -4.3488 -4.0391 -4.0391 -3.1713 -3.1713 -2.9161 -2.9161 -2.7280 -2.7280 -2.3740 -2.3740 1.7226 1.7226 1.7461 1.7461 2.0226 2.0226 2.1011 2.1011 2.1542 2.1542 5.2983 5.2983 6.8322 6.8322 6.9919 6.9919 7.4466 7.4466 7.9061 7.9061 8.1276 8.1276 9.3521 9.3521 11.0359 11.0359 11.6940 11.6940 11.8775 11.8775 k =-0.1340 0.2980 1.0155 ( 3860 PWs) bands (ev): -18.2590 -18.2590 -18.2537 -18.2537 -5.5051 -5.5051 -5.3712 -5.3712 -4.3402 -4.3402 -4.0410 -4.0410 -3.1521 -3.1521 -2.9047 -2.9047 -2.6991 -2.6991 -2.3498 -2.3498 1.7222 1.7222 1.7446 1.7446 2.0218 2.0218 2.1007 2.1007 2.1557 2.1557 5.2675 5.2675 6.7997 6.7997 6.9849 6.9849 7.4244 7.4244 7.8542 7.8542 8.0910 8.0910 9.3869 9.3869 11.0576 11.0576 11.7564 11.7564 11.8931 11.8931 k =-0.1405 0.3123 0.9998 ( 3854 PWs) bands (ev): -18.2601 -18.2601 -18.2556 -18.2556 -5.5217 -5.5217 -5.3814 -5.3814 -4.3310 -4.3310 -4.0425 -4.0425 -3.1325 -3.1325 -2.8935 -2.8935 -2.6705 -2.6705 -2.3243 -2.3243 1.7218 1.7218 1.7431 1.7431 2.0211 2.0211 2.1003 2.1003 2.1573 2.1573 5.2373 5.2373 6.7657 6.7657 6.9781 6.9781 7.3999 7.3999 7.8016 7.8016 8.0539 8.0539 9.4238 9.4238 11.0809 11.0809 11.8210 11.8210 11.9107 11.9107 k =-0.1469 0.3266 0.9842 ( 3860 PWs) bands (ev): -18.2612 -18.2612 -18.2576 -18.2576 -5.5382 -5.5382 -5.3918 -5.3918 -4.3214 -4.3214 -4.0437 -4.0437 -3.1126 -3.1126 -2.8826 -2.8826 -2.6426 -2.6426 -2.2977 -2.2977 1.7213 1.7213 1.7414 1.7414 2.0202 2.0202 2.0997 2.0997 2.1591 2.1591 5.2080 5.2080 6.7306 6.7306 6.9713 6.9713 7.3733 7.3733 7.7485 7.7485 8.0164 8.0164 9.4624 9.4624 11.1058 11.1058 11.8876 11.8876 11.9303 11.9303 k =-0.1533 0.3408 0.9685 ( 3859 PWs) bands (ev): -18.2623 -18.2623 -18.2595 -18.2595 -5.5548 -5.5548 -5.4021 -5.4021 -4.3115 -4.3115 -4.0446 -4.0446 -3.0927 -3.0927 -2.8719 -2.8719 -2.6155 -2.6155 -2.2703 -2.2703 1.7207 1.7207 1.7397 1.7397 2.0193 2.0193 2.0990 2.0990 2.1611 2.1611 5.1796 5.1796 6.6948 6.6948 6.9646 6.9646 7.3449 7.3449 7.6954 7.6954 7.9789 7.9789 9.5022 9.5022 11.1325 11.1325 11.9488 11.9488 11.9590 11.9590 k =-0.1597 0.3551 0.9529 ( 3861 PWs) bands (ev): -18.2634 -18.2634 -18.2614 -18.2614 -5.5710 -5.5710 -5.4124 -5.4124 -4.3013 -4.3013 -4.0452 -4.0452 -3.0727 -3.0727 -2.8613 -2.8613 -2.5895 -2.5895 -2.2422 -2.2422 1.7201 1.7201 1.7379 1.7379 2.0184 2.0184 2.0982 2.0982 2.1632 2.1632 5.1523 5.1523 6.6585 6.6585 6.9579 6.9579 7.3150 7.3150 7.6428 7.6428 7.9415 7.9415 9.5427 9.5427 11.1614 11.1614 11.9739 11.9739 12.0273 12.0273 k =-0.1661 0.3694 0.9372 ( 3865 PWs) bands (ev): -18.2645 -18.2645 -18.2633 -18.2633 -5.5870 -5.5870 -5.4227 -5.4227 -4.2910 -4.2910 -4.0456 -4.0456 -3.0528 -3.0528 -2.8508 -2.8508 -2.5646 -2.5646 -2.2138 -2.2138 1.7195 1.7195 1.7361 1.7361 2.0174 2.0174 2.0974 2.0974 2.1654 2.1654 5.1261 5.1261 6.6221 6.6221 6.9512 6.9512 7.2840 7.2840 7.5909 7.5909 7.9045 7.9045 9.5835 9.5835 11.1925 11.1925 11.9988 11.9988 12.0988 12.0988 k =-0.1726 0.3837 0.9215 ( 3869 PWs) bands (ev): -18.2656 -18.2656 -18.2651 -18.2651 -5.6025 -5.6025 -5.4327 -5.4327 -4.2807 -4.2807 -4.0458 -4.0458 -3.0330 -3.0330 -2.8405 -2.8405 -2.5410 -2.5410 -2.1852 -2.1852 1.7188 1.7188 1.7343 1.7343 2.0164 2.0164 2.0966 2.0966 2.1676 2.1676 5.1012 5.1012 6.5859 6.5859 6.9443 6.9443 7.2523 7.2523 7.5403 7.5403 7.8680 7.8680 9.6238 9.6238 11.2264 11.2264 12.0251 12.0251 12.1713 12.1713 k =-0.1790 0.3979 0.9059 ( 3873 PWs) bands (ev): -18.2669 -18.2669 -18.2667 -18.2667 -5.6175 -5.6175 -5.4425 -5.4425 -4.2705 -4.2705 -4.0458 -4.0458 -3.0136 -3.0136 -2.8303 -2.8303 -2.5186 -2.5186 -2.1569 -2.1569 1.7181 1.7181 1.7324 1.7324 2.0153 2.0153 2.0957 2.0957 2.1700 2.1700 5.0776 5.0776 6.5502 6.5502 6.9373 6.9373 7.2201 7.2201 7.4914 7.4914 7.8324 7.8324 9.6634 9.6634 11.2630 11.2630 12.0527 12.0527 12.2444 12.2444 k =-0.1854 0.4122 0.8902 ( 3879 PWs) bands (ev): -18.2686 -18.2686 -18.2678 -18.2678 -5.6319 -5.6319 -5.4520 -5.4520 -4.2605 -4.2605 -4.0456 -4.0456 -2.9945 -2.9945 -2.8203 -2.8203 -2.4976 -2.4976 -2.1291 -2.1291 1.7173 1.7173 1.7305 1.7305 2.0142 2.0142 2.0949 2.0949 2.1723 2.1723 5.0554 5.0554 6.5153 6.5153 6.9300 6.9300 7.1880 7.1880 7.4445 7.4445 7.7978 7.7978 9.7015 9.7015 11.3028 11.3028 12.0813 12.0813 12.3178 12.3178 k =-0.1918 0.4265 0.8746 ( 3882 PWs) bands (ev): -18.2702 -18.2702 -18.2688 -18.2688 -5.6457 -5.6457 -5.4611 -5.4611 -4.2507 -4.2507 -4.0454 -4.0454 -2.9759 -2.9759 -2.8106 -2.8106 -2.4780 -2.4780 -2.1019 -2.1019 1.7166 1.7166 1.7286 1.7286 2.0132 2.0132 2.0940 2.0940 2.1746 2.1746 5.0347 5.0347 6.4814 6.4814 6.9225 6.9225 7.1562 7.1562 7.4002 7.4002 7.7645 7.7645 9.7378 9.7378 11.3457 11.3457 12.1109 12.1109 12.3907 12.3907 k =-0.1982 0.4408 0.8589 ( 3874 PWs) bands (ev): -18.2718 -18.2718 -18.2698 -18.2698 -5.6586 -5.6586 -5.4698 -5.4698 -4.2414 -4.2414 -4.0451 -4.0451 -2.9580 -2.9580 -2.8013 -2.8013 -2.4598 -2.4598 -2.0757 -2.0757 1.7158 1.7158 1.7268 1.7268 2.0121 2.0121 2.0932 2.0932 2.1769 2.1769 5.0154 5.0154 6.4488 6.4488 6.9148 6.9148 7.1251 7.1251 7.3587 7.3587 7.7327 7.7327 9.7719 9.7719 11.3917 11.3917 12.1413 12.1413 12.4628 12.4628 k =-0.2047 0.4550 0.8433 ( 3876 PWs) bands (ev): -18.2732 -18.2732 -18.2707 -18.2707 -5.6708 -5.6708 -5.4780 -5.4780 -4.2325 -4.2325 -4.0448 -4.0448 -2.9407 -2.9407 -2.7923 -2.7923 -2.4431 -2.4431 -2.0507 -2.0507 1.7151 1.7151 1.7250 1.7250 2.0111 2.0111 2.0924 2.0924 2.1792 2.1792 4.9976 4.9976 6.4179 6.4179 6.9067 6.9067 7.0950 7.0950 7.3204 7.3204 7.7025 7.7025 9.8035 9.8035 11.4407 11.4407 12.1723 12.1723 12.5333 12.5333 k =-0.2111 0.4693 0.8276 ( 3880 PWs) bands (ev): -18.2746 -18.2746 -18.2716 -18.2716 -5.6821 -5.6821 -5.4857 -5.4857 -4.2241 -4.2241 -4.0444 -4.0444 -2.9244 -2.9244 -2.7838 -2.7838 -2.4278 -2.4278 -2.0272 -2.0272 1.7144 1.7144 1.7232 1.7232 2.0101 2.0101 2.0916 2.0916 2.1813 2.1813 4.9813 4.9813 6.3887 6.3887 6.8983 6.8983 7.0663 7.0663 7.2857 7.2857 7.6741 7.6741 9.8323 9.8323 11.4921 11.4921 12.2041 12.2041 12.6015 12.6015 k =-0.2175 0.4836 0.8120 ( 3882 PWs) bands (ev): -18.2759 -18.2759 -18.2725 -18.2725 -5.6924 -5.6924 -5.4928 -5.4928 -4.2163 -4.2163 -4.0441 -4.0441 -2.9091 -2.9091 -2.7758 -2.7758 -2.4140 -2.4140 -2.0052 -2.0052 1.7137 1.7137 1.7216 1.7216 2.0091 2.0091 2.0909 2.0909 2.1833 2.1833 4.9666 4.9666 6.3616 6.3616 6.8896 6.8896 7.0392 7.0392 7.2547 7.2547 7.6477 7.6477 9.8581 9.8581 11.5454 11.5454 12.2369 12.2369 12.6665 12.6665 k =-0.2239 0.4979 0.7963 ( 3882 PWs) bands (ev): -18.2770 -18.2770 -18.2732 -18.2732 -5.7018 -5.7018 -5.4992 -5.4992 -4.2091 -4.2091 -4.0438 -4.0438 -2.8949 -2.8949 -2.7685 -2.7685 -2.4016 -2.4016 -1.9851 -1.9851 1.7131 1.7131 1.7200 1.7200 2.0083 2.0083 2.0902 2.0902 2.1852 2.1852 4.9535 4.9535 6.3368 6.3368 6.8808 6.8808 7.0140 7.0140 7.2277 7.2277 7.6235 7.6235 9.8811 9.8811 11.5996 11.5996 12.2710 12.2710 12.7277 12.7277 k =-0.2303 0.5121 0.7807 ( 3881 PWs) bands (ev): -18.2780 -18.2780 -18.2739 -18.2739 -5.7101 -5.7101 -5.5050 -5.5050 -4.2027 -4.2027 -4.0435 -4.0435 -2.8819 -2.8819 -2.7618 -2.7618 -2.3908 -2.3908 -1.9669 -1.9669 1.7125 1.7125 1.7185 1.7185 2.0075 2.0075 2.0896 2.0896 2.1869 2.1869 4.9419 4.9419 6.3144 6.3144 6.8720 6.8720 6.9910 6.9910 7.2045 7.2045 7.6018 7.6018 9.9010 9.9010 11.6533 11.6533 12.3070 12.3070 12.7839 12.7839 k =-0.2368 0.5264 0.7650 ( 3889 PWs) bands (ev): -18.2789 -18.2789 -18.2745 -18.2745 -5.7174 -5.7174 -5.5101 -5.5101 -4.1970 -4.1970 -4.0432 -4.0432 -2.8704 -2.8704 -2.7558 -2.7558 -2.3814 -2.3814 -1.9508 -1.9508 1.7120 1.7120 1.7172 1.7172 2.0067 2.0067 2.0891 2.0891 2.1884 2.1884 4.9318 4.9318 6.2946 6.2946 6.8635 6.8635 6.9705 6.9705 7.1851 7.1851 7.5825 7.5825 9.9180 9.9180 11.7050 11.7050 12.3455 12.3455 12.8344 12.8344 k =-0.2432 0.5407 0.7494 ( 3893 PWs) bands (ev): -18.2797 -18.2797 -18.2750 -18.2750 -5.7237 -5.7237 -5.5145 -5.5145 -4.1921 -4.1921 -4.0430 -4.0430 -2.8604 -2.8604 -2.7507 -2.7507 -2.3735 -2.3735 -1.9370 -1.9370 1.7115 1.7115 1.7161 1.7161 2.0061 2.0061 2.0886 2.0886 2.1898 2.1898 4.9234 4.9234 6.2776 6.2776 6.8555 6.8555 6.9526 6.9526 7.1693 7.1693 7.5659 7.5659 9.9321 9.9321 11.7529 11.7529 12.3874 12.3874 12.8783 12.8783 k =-0.2496 0.5550 0.7337 ( 3893 PWs) bands (ev): -18.2803 -18.2803 -18.2755 -18.2755 -5.7288 -5.7288 -5.5181 -5.5181 -4.1880 -4.1880 -4.0429 -4.0429 -2.8521 -2.8521 -2.7464 -2.7464 -2.3670 -2.3670 -1.9256 -1.9256 1.7111 1.7111 1.7151 1.7151 2.0055 2.0055 2.0882 2.0882 2.1909 2.1909 4.9164 4.9164 6.2635 6.2635 6.8485 6.8485 6.9377 6.9377 7.1569 7.1569 7.5521 7.5521 9.9435 9.9435 11.7951 11.7951 12.4335 12.4335 12.9055 12.9055 k =-0.2560 0.5692 0.7181 ( 3891 PWs) bands (ev): -18.2808 -18.2808 -18.2758 -18.2758 -5.7328 -5.7328 -5.5209 -5.5209 -4.1848 -4.1848 -4.0428 -4.0428 -2.8455 -2.8455 -2.7431 -2.7431 -2.3620 -2.3620 -1.9166 -1.9166 1.7108 1.7108 1.7143 1.7143 2.0051 2.0051 2.0880 2.0880 2.1917 2.1917 4.9111 4.9111 6.2525 6.2525 6.8426 6.8426 6.9259 6.9259 7.1476 7.1476 7.5412 7.5412 9.9523 9.9523 11.8298 11.8298 12.4840 12.4840 12.8519 12.8519 k =-0.2624 0.5835 0.7024 ( 3891 PWs) bands (ev): -18.2812 -18.2812 -18.2761 -18.2761 -5.7357 -5.7357 -5.5229 -5.5229 -4.1825 -4.1825 -4.0427 -4.0427 -2.8407 -2.8407 -2.7406 -2.7406 -2.3584 -2.3584 -1.9101 -1.9101 1.7106 1.7106 1.7137 1.7137 2.0048 2.0048 2.0877 2.0877 2.1924 2.1924 4.9072 4.9072 6.2445 6.2445 6.8382 6.8382 6.9173 6.9173 7.1412 7.1412 7.5334 7.5334 9.9584 9.9584 11.8555 11.8555 12.5387 12.5387 12.7930 12.7930 k =-0.2689 0.5978 0.6868 ( 3886 PWs) bands (ev): -18.2814 -18.2814 -18.2762 -18.2762 -5.7374 -5.7374 -5.5241 -5.5241 -4.1811 -4.1811 -4.0426 -4.0426 -2.8378 -2.8378 -2.7392 -2.7392 -2.3563 -2.3563 -1.9062 -1.9062 1.7105 1.7105 1.7134 1.7134 2.0046 2.0046 2.0876 2.0876 2.1928 2.1928 4.9049 4.9049 6.2397 6.2397 6.8355 6.8355 6.9121 6.9121 7.1374 7.1374 7.5287 7.5287 9.9621 9.9621 11.8713 11.8713 12.5954 12.5954 12.7337 12.7337 k =-0.2753 0.6121 0.6711 ( 3886 PWs) bands (ev): -18.2815 -18.2815 -18.2763 -18.2763 -5.7380 -5.7380 -5.5245 -5.5245 -4.1806 -4.1806 -4.0426 -4.0426 -2.8368 -2.8368 -2.7387 -2.7387 -2.3556 -2.3556 -1.9049 -1.9049 1.7105 1.7105 1.7133 1.7133 2.0046 2.0046 2.0876 2.0876 2.1929 2.1929 4.9041 4.9041 6.2381 6.2381 6.8346 6.8346 6.9104 6.9104 7.1361 7.1361 7.5271 7.5271 9.9633 9.9633 11.8766 11.8766 12.6351 12.6351 12.6930 12.6930 k =-0.2753 0.6121 0.6711 ( 3886 PWs) bands (ev): -18.2815 -18.2815 -18.2763 -18.2763 -5.7380 -5.7380 -5.5245 -5.5245 -4.1806 -4.1806 -4.0426 -4.0426 -2.8368 -2.8368 -2.7387 -2.7387 -2.3556 -2.3556 -1.9049 -1.9049 1.7105 1.7105 1.7133 1.7133 2.0046 2.0046 2.0876 2.0876 2.1929 2.1929 4.9041 4.9041 6.2381 6.2381 6.8346 6.8346 6.9104 6.9104 7.1361 7.1361 7.5271 7.5271 9.9633 9.9633 11.8766 11.8766 12.6351 12.6351 12.6930 12.6930 k =-0.2687 0.5975 0.6551 ( 3880 PWs) bands (ev): -18.2796 -18.2796 -18.2771 -18.2771 -5.7384 -5.7384 -5.5331 -5.5331 -4.1781 -4.1781 -4.0479 -4.0479 -2.8449 -2.8449 -2.7316 -2.7316 -2.3462 -2.3462 -1.9023 -1.9023 1.7105 1.7105 1.7131 1.7131 2.0046 2.0046 2.0877 2.0877 2.1936 2.1936 4.9299 4.9299 6.2119 6.2119 6.8301 6.8301 6.8931 6.8931 7.1216 7.1216 7.5237 7.5237 9.9427 9.9427 11.8856 11.8856 12.6941 12.6941 12.7723 12.7723 k =-0.2622 0.5829 0.6392 ( 3880 PWs) bands (ev): -18.2832 -18.2832 -18.2729 -18.2729 -5.7373 -5.7373 -5.5402 -5.5402 -4.1766 -4.1766 -4.0521 -4.0521 -2.8545 -2.8545 -2.7238 -2.7238 -2.3379 -2.3379 -1.9012 -1.9012 1.7104 1.7104 1.7129 1.7129 2.0047 2.0047 2.0878 2.0878 2.1937 2.1937 4.9564 4.9564 6.1893 6.1893 6.8268 6.8268 6.8787 6.8787 7.1096 7.1096 7.5231 7.5231 9.9236 9.9236 11.8943 11.8943 12.7447 12.7447 12.8492 12.8492 k =-0.2556 0.5683 0.6232 ( 3880 PWs) bands (ev): -18.2869 -18.2869 -18.2688 -18.2688 -5.7346 -5.7346 -5.5459 -5.5459 -4.1763 -4.1763 -4.0550 -4.0550 -2.8654 -2.8654 -2.7157 -2.7157 -2.3305 -2.3305 -1.9015 -1.9015 1.7105 1.7105 1.7129 1.7129 2.0050 2.0050 2.0879 2.0879 2.1932 2.1932 4.9836 4.9836 6.1705 6.1705 6.8245 6.8245 6.8672 6.8672 7.1005 7.1005 7.5253 7.5253 9.9060 9.9060 11.9025 11.9025 12.7884 12.7884 12.8336 12.8336 k =-0.2491 0.5538 0.6072 ( 3876 PWs) bands (ev): -18.2907 -18.2907 -18.2648 -18.2648 -5.7303 -5.7303 -5.5500 -5.5500 -4.1773 -4.1773 -4.0566 -4.0566 -2.8773 -2.8773 -2.7075 -2.7075 -2.3242 -2.3242 -1.9031 -1.9031 1.7106 1.7106 1.7130 1.7130 2.0054 2.0054 2.0879 2.0879 2.1922 2.1922 5.0113 5.0113 6.1555 6.1555 6.8230 6.8230 6.8585 6.8585 7.0948 7.0948 7.5303 7.5303 9.8898 9.8898 11.9101 11.9101 12.7837 12.7837 12.8269 12.8269 k =-0.2425 0.5392 0.5912 ( 3880 PWs) bands (ev): -18.2947 -18.2947 -18.2610 -18.2610 -5.7245 -5.7245 -5.5525 -5.5525 -4.1796 -4.1796 -4.0569 -4.0569 -2.8899 -2.8899 -2.6995 -2.6995 -2.3190 -2.3190 -1.9059 -1.9059 1.7107 1.7107 1.7131 1.7131 2.0059 2.0059 2.0879 2.0879 2.1905 2.1905 5.0395 5.0395 6.1444 6.1444 6.8220 6.8220 6.8525 6.8525 7.0928 7.0928 7.5381 7.5381 9.8749 9.8749 11.9168 11.9168 12.7324 12.7324 12.8619 12.8619 k =-0.2360 0.5246 0.5752 ( 3878 PWs) bands (ev): -18.2988 -18.2988 -18.2573 -18.2573 -5.7172 -5.7172 -5.5534 -5.5534 -4.1831 -4.1831 -4.0559 -4.0559 -2.9032 -2.9032 -2.6919 -2.6919 -2.3150 -2.3150 -1.9099 -1.9099 1.7109 1.7109 1.7132 1.7132 2.0066 2.0066 2.0878 2.0878 2.1883 2.1883 5.0682 5.0682 6.1372 6.1372 6.8214 6.8214 6.8488 6.8488 7.0949 7.0949 7.5487 7.5487 9.8613 9.8613 11.9227 11.9227 12.6798 12.6798 12.8947 12.8947 k =-0.2294 0.5100 0.5593 ( 3878 PWs) bands (ev): -18.3030 -18.3030 -18.2538 -18.2538 -5.7085 -5.7085 -5.5526 -5.5526 -4.1876 -4.1876 -4.0539 -4.0539 -2.9170 -2.9170 -2.6846 -2.6846 -2.3122 -2.3122 -1.9151 -1.9151 1.7112 1.7112 1.7134 1.7134 2.0073 2.0073 2.0877 2.0877 2.1855 2.1855 5.0972 5.0972 6.1340 6.1340 6.8213 6.8213 6.8471 6.8471 7.1014 7.1014 7.5620 7.5620 9.8490 9.8490 11.9274 11.9274 12.6255 12.6255 12.9266 12.9266 k =-0.2229 0.4955 0.5433 ( 3874 PWs) bands (ev): -18.3074 -18.3074 -18.2504 -18.2504 -5.6984 -5.6984 -5.5502 -5.5502 -4.1928 -4.1928 -4.0510 -4.0510 -2.9313 -2.9313 -2.6780 -2.6780 -2.3107 -2.3107 -1.9212 -1.9212 1.7115 1.7115 1.7136 1.7136 2.0082 2.0082 2.0876 2.0876 2.1821 2.1821 5.1264 5.1264 6.1348 6.1348 6.8213 6.8213 6.8475 6.8475 7.1127 7.1127 7.5779 7.5779 9.8379 9.8379 11.9308 11.9308 12.5692 12.5692 12.9583 12.9583 k =-0.2163 0.4809 0.5273 ( 3874 PWs) bands (ev): -18.3118 -18.3118 -18.2472 -18.2472 -5.6872 -5.6872 -5.5459 -5.5459 -4.1986 -4.1986 -4.0475 -4.0475 -2.9459 -2.9459 -2.6720 -2.6720 -2.3103 -2.3103 -1.9282 -1.9282 1.7118 1.7118 1.7139 1.7139 2.0092 2.0092 2.0874 2.0874 2.1781 2.1781 5.1557 5.1557 6.1398 6.1398 6.8205 6.8205 6.8507 6.8507 7.1287 7.1287 7.5965 7.5965 9.8278 9.8278 11.9329 11.9329 12.5100 12.5100 12.9905 12.9905 k =-0.2097 0.4663 0.5113 ( 3870 PWs) bands (ev): -18.3164 -18.3164 -18.2442 -18.2442 -5.6748 -5.6748 -5.5399 -5.5399 -4.2046 -4.2046 -4.0435 -4.0435 -2.9608 -2.9608 -2.6669 -2.6669 -2.3113 -2.3113 -1.9360 -1.9360 1.7122 1.7122 1.7142 1.7142 2.0103 2.0103 2.0872 2.0872 2.1737 2.1737 5.1849 5.1849 6.1490 6.1490 6.8184 6.8184 6.8572 6.8572 7.1493 7.1493 7.6175 7.6175 9.8188 9.8188 11.9336 11.9336 12.4472 12.4472 13.0233 13.0233 k =-0.2032 0.4518 0.4953 ( 3862 PWs) bands (ev): -18.3210 -18.3210 -18.2413 -18.2413 -5.6615 -5.6615 -5.5321 -5.5321 -4.2108 -4.2108 -4.0392 -4.0392 -2.9760 -2.9760 -2.6625 -2.6625 -2.3135 -2.3135 -1.9445 -1.9445 1.7126 1.7126 1.7144 1.7144 2.0115 2.0115 2.0870 2.0870 2.1688 2.1688 5.2138 5.2138 6.1625 6.1625 6.8151 6.8151 6.8669 6.8669 7.1745 7.1745 7.6411 7.6411 9.8108 9.8108 11.9329 11.9329 12.3799 12.3799 13.0566 13.0566 k =-0.1966 0.4372 0.4794 ( 3864 PWs) bands (ev): -18.3257 -18.3257 -18.2385 -18.2385 -5.6474 -5.6474 -5.5223 -5.5223 -4.2170 -4.2170 -4.0346 -4.0346 -2.9913 -2.9913 -2.6592 -2.6592 -2.3168 -2.3168 -1.9535 -1.9535 1.7129 1.7129 1.7147 1.7147 2.0127 2.0127 2.0867 2.0867 2.1634 2.1634 5.2423 5.2423 6.1803 6.1803 6.8110 6.8110 6.8797 6.8797 7.2038 7.2038 7.6670 7.6670 9.8035 9.8035 11.9306 11.9306 12.3072 12.3072 13.0899 13.0899 k =-0.1901 0.4226 0.4634 ( 3868 PWs) bands (ev): -18.3305 -18.3305 -18.2360 -18.2360 -5.6327 -5.6327 -5.5107 -5.5107 -4.2230 -4.2230 -4.0299 -4.0299 -3.0068 -3.0068 -2.6569 -2.6569 -2.3214 -2.3214 -1.9631 -1.9631 1.7132 1.7132 1.7150 1.7150 2.0140 2.0140 2.0863 2.0863 2.1577 2.1577 5.2701 5.2701 6.2025 6.2025 6.8062 6.8062 6.8954 6.8954 7.2371 7.2371 7.6953 7.6953 9.7970 9.7970 11.9269 11.9269 12.2285 12.2285 13.1222 13.1222 k =-0.1835 0.4080 0.4474 ( 3873 PWs) bands (ev): -18.3352 -18.3352 -18.2336 -18.2336 -5.6175 -5.6175 -5.4970 -5.4970 -4.2287 -4.2287 -4.0252 -4.0252 -3.0225 -3.0225 -2.6558 -2.6558 -2.3271 -2.3271 -1.9730 -1.9730 1.7135 1.7135 1.7152 1.7152 2.0154 2.0154 2.0859 2.0859 2.1516 2.1516 5.2972 5.2972 6.2290 6.2290 6.8012 6.8012 6.9138 6.9138 7.2740 7.2740 7.7256 7.7256 9.7911 9.7911 11.9216 11.9216 12.1432 12.1432 13.1516 13.1516 k =-0.1770 0.3935 0.4314 ( 3871 PWs) bands (ev): -18.3401 -18.3401 -18.2313 -18.2313 -5.6021 -5.6021 -5.4815 -5.4815 -4.2340 -4.2340 -4.0204 -4.0204 -3.0382 -3.0382 -2.6559 -2.6559 -2.3338 -2.3338 -1.9831 -1.9831 1.7137 1.7137 1.7155 1.7155 2.0168 2.0168 2.0855 2.0855 2.1453 2.1453 5.3233 5.3233 6.2600 6.2600 6.7960 6.7960 6.9347 6.9347 7.3144 7.3144 7.7581 7.7581 9.7857 9.7857 11.9148 11.9148 12.0516 12.0516 13.1458 13.1458 k =-0.1704 0.3789 0.4155 ( 3881 PWs) bands (ev): -18.3449 -18.3449 -18.2293 -18.2293 -5.5865 -5.5865 -5.4640 -5.4640 -4.2389 -4.2389 -4.0156 -4.0156 -3.0539 -3.0539 -2.6574 -2.6574 -2.3415 -2.3415 -1.9933 -1.9933 1.7139 1.7139 1.7157 1.7157 2.0182 2.0182 2.0850 2.0850 2.1387 2.1387 5.3482 5.3482 6.2953 6.2953 6.7908 6.7908 6.9579 6.9579 7.3579 7.3579 7.7924 7.7924 9.7806 9.7806 11.9057 11.9057 11.9547 11.9547 13.0885 13.0885 k =-0.1639 0.3643 0.3995 ( 3885 PWs) bands (ev): -18.3497 -18.3497 -18.2273 -18.2273 -5.5709 -5.5709 -5.4447 -5.4447 -4.2432 -4.2432 -4.0107 -4.0107 -3.0696 -3.0696 -2.6603 -2.6603 -2.3500 -2.3500 -2.0036 -2.0036 1.7139 1.7139 1.7159 1.7159 2.0197 2.0197 2.0845 2.0845 2.1320 2.1320 5.3720 5.3720 6.3349 6.3349 6.7857 6.7857 6.9835 6.9835 7.4042 7.4042 7.8285 7.8285 9.7756 9.7756 11.8486 11.8486 11.8990 11.8990 13.0383 13.0383 k =-0.1573 0.3497 0.3835 ( 3893 PWs) bands (ev): -18.3545 -18.3545 -18.2256 -18.2256 -5.5553 -5.5553 -5.4237 -5.4237 -4.2469 -4.2469 -4.0059 -4.0059 -3.0853 -3.0853 -2.6648 -2.6648 -2.3593 -2.3593 -2.0139 -2.0139 1.7139 1.7139 1.7161 1.7161 2.0212 2.0212 2.0839 2.0839 2.1252 2.1252 5.3945 5.3945 6.3787 6.3787 6.7807 6.7807 7.0111 7.0111 7.4532 7.4532 7.8662 7.8662 9.7706 9.7706 11.7423 11.7423 11.8866 11.8866 12.9961 12.9961 k =-0.1508 0.3352 0.3675 ( 3897 PWs) bands (ev): -18.3593 -18.3593 -18.2239 -18.2239 -5.5399 -5.5399 -5.4011 -5.4011 -4.2499 -4.2499 -4.0010 -4.0010 -3.1010 -3.1010 -2.6709 -2.6709 -2.3691 -2.3691 -2.0240 -2.0240 1.7137 1.7137 1.7163 1.7163 2.0227 2.0227 2.0832 2.0832 2.1184 2.1184 5.4156 5.4156 6.4264 6.4264 6.7759 6.7759 7.0407 7.0407 7.5047 7.5047 7.9054 7.9054 9.7655 9.7655 11.6322 11.6322 11.8732 11.8732 12.9614 12.9614 k =-0.1442 0.3206 0.3515 ( 3897 PWs) bands (ev): -18.3640 -18.3640 -18.2224 -18.2224 -5.5246 -5.5246 -5.3772 -5.3772 -4.2522 -4.2522 -3.9960 -3.9960 -3.1166 -3.1166 -2.6786 -2.6786 -2.3793 -2.3793 -2.0339 -2.0339 1.7135 1.7135 1.7164 1.7164 2.0242 2.0242 2.0824 2.0824 2.1118 2.1118 5.4353 5.4353 6.4780 6.4780 6.7714 6.7714 7.0721 7.0721 7.5583 7.5583 7.9458 7.9458 9.7599 9.7599 11.5202 11.5202 11.8579 11.8579 12.9334 12.9334 k =-0.1376 0.3060 0.3356 ( 3899 PWs) bands (ev): -18.3686 -18.3686 -18.2211 -18.2211 -5.5096 -5.5096 -5.3521 -5.3521 -4.2539 -4.2539 -3.9909 -3.9909 -3.1321 -3.1321 -2.6880 -2.6880 -2.3899 -2.3899 -2.0435 -2.0435 1.7131 1.7131 1.7165 1.7165 2.0256 2.0256 2.0815 2.0815 2.1054 2.1054 5.4537 5.4537 6.5330 6.5330 6.7672 6.7672 7.1050 7.1050 7.6138 7.6138 7.9873 7.9873 9.7539 9.7539 11.4074 11.4074 11.8402 11.8402 12.9113 12.9113 k =-0.1311 0.2915 0.3196 ( 3895 PWs) bands (ev): -18.3732 -18.3732 -18.2199 -18.2199 -5.4948 -5.4948 -5.3260 -5.3260 -4.2549 -4.2549 -3.9856 -3.9856 -3.1475 -3.1475 -2.6990 -2.6990 -2.4007 -2.4007 -2.0527 -2.0527 1.7127 1.7127 1.7166 1.7166 2.0271 2.0271 2.0802 2.0802 2.0994 2.0994 5.4708 5.4708 6.5914 6.5914 6.7632 6.7632 7.1393 7.1393 7.6710 7.6710 8.0297 8.0297 9.7471 9.7471 11.2948 11.2948 11.8199 11.8199 12.8943 12.8943 k =-0.1245 0.2769 0.3036 ( 3893 PWs) bands (ev): -18.3776 -18.3776 -18.2188 -18.2188 -5.4803 -5.4803 -5.2992 -5.2992 -4.2551 -4.2551 -3.9800 -3.9800 -3.1628 -3.1628 -2.7116 -2.7116 -2.4115 -2.4115 -2.0616 -2.0616 1.7121 1.7121 1.7166 1.7166 2.0285 2.0285 2.0782 2.0782 2.0942 2.0942 5.4865 5.4865 6.6526 6.6526 6.7595 6.7595 7.1748 7.1748 7.7296 7.7296 8.0727 8.0727 9.7394 9.7394 11.1833 11.1833 11.7967 11.7967 12.8813 12.8813 k =-0.1180 0.2623 0.2876 ( 3889 PWs) bands (ev): -18.3819 -18.3819 -18.2178 -18.2178 -5.4662 -5.4662 -5.2719 -5.2719 -4.2548 -4.2548 -3.9740 -3.9740 -3.1780 -3.1780 -2.7257 -2.7257 -2.4224 -2.4224 -2.0701 -2.0701 1.7114 1.7114 1.7166 1.7166 2.0298 2.0298 2.0754 2.0754 2.0902 2.0902 5.5010 5.5010 6.7165 6.7165 6.7562 6.7562 7.2111 7.2111 7.7893 7.7893 8.1162 8.1162 9.7307 9.7307 11.0737 11.0737 11.7704 11.7704 12.8656 12.8656 k =-0.1114 0.2477 0.2716 ( 3889 PWs) bands (ev): -18.3861 -18.3861 -18.2169 -18.2169 -5.4526 -5.4526 -5.2443 -5.2443 -4.2540 -4.2540 -3.9676 -3.9676 -3.1932 -3.1932 -2.7412 -2.7412 -2.4332 -2.4332 -2.0780 -2.0780 1.7106 1.7106 1.7165 1.7165 2.0311 2.0311 2.0714 2.0714 2.0874 2.0874 5.5143 5.5143 6.7529 6.7529 6.7827 6.7827 7.2482 7.2482 7.8498 7.8498 8.1598 8.1598 9.7209 9.7209 10.9664 10.9664 11.7407 11.7407 12.8202 12.8202 k =-0.1049 0.2332 0.2557 ( 3877 PWs) bands (ev): -18.3902 -18.3902 -18.2161 -18.2161 -5.4394 -5.4394 -5.2165 -5.2165 -4.2526 -4.2526 -3.9606 -3.9606 -3.2083 -3.2083 -2.7578 -2.7578 -2.4439 -2.4439 -2.0855 -2.0855 1.7097 1.7097 1.7165 1.7165 2.0324 2.0324 2.0668 2.0668 2.0857 2.0857 5.5265 5.5265 6.7501 6.7501 6.8504 6.8504 7.2856 7.2856 7.9108 7.9108 8.2034 8.2034 9.7098 9.7098 10.8621 10.8621 11.7076 11.7076 12.7683 12.7683 k =-0.0983 0.2186 0.2397 ( 3881 PWs) bands (ev): -18.3941 -18.3941 -18.2154 -18.2154 -5.4269 -5.4269 -5.1888 -5.1888 -4.2509 -4.2509 -3.9530 -3.9530 -3.2233 -3.2233 -2.7754 -2.7754 -2.4544 -2.4544 -2.0925 -2.0925 1.7086 1.7086 1.7164 1.7164 2.0336 2.0336 2.0619 2.0619 2.0846 2.0846 5.5376 5.5376 6.7475 6.7475 6.9196 6.9196 7.3232 7.3232 7.9719 7.9719 8.2467 8.2467 9.6973 9.6973 10.7613 10.7613 11.6715 11.6715 12.7189 12.7189 k =-0.0918 0.2040 0.2237 ( 3869 PWs) bands (ev): -18.3978 -18.3978 -18.2148 -18.2148 -5.4150 -5.4150 -5.1613 -5.1613 -4.2490 -4.2490 -3.9445 -3.9445 -3.2383 -3.2383 -2.7936 -2.7936 -2.4646 -2.4646 -2.0990 -2.0990 1.7076 1.7076 1.7163 1.7163 2.0347 2.0347 2.0570 2.0570 2.0838 2.0838 5.5477 5.5477 6.7452 6.7452 6.9896 6.9896 7.3606 7.3606 8.0328 8.0328 8.2895 8.2895 9.6835 9.6835 10.6643 10.6643 11.6326 11.6326 12.6724 12.6724 k =-0.0852 0.1894 0.2077 ( 3865 PWs) bands (ev): -18.4013 -18.4013 -18.2143 -18.2143 -5.4037 -5.4037 -5.1344 -5.1344 -4.2470 -4.2470 -3.9352 -3.9352 -3.2534 -3.2534 -2.8123 -2.8123 -2.4746 -2.4746 -2.1050 -2.1050 1.7064 1.7064 1.7161 1.7161 2.0357 2.0357 2.0523 2.0523 2.0832 2.0832 5.5568 5.5568 6.7430 6.7430 7.0598 7.0598 7.3976 7.3976 8.0931 8.0931 8.3314 8.3314 9.6683 9.6683 10.5715 10.5715 11.5915 11.5915 12.6283 12.6283 k =-0.0787 0.1749 0.1917 ( 3873 PWs) bands (ev): -18.4046 -18.4046 -18.2139 -18.2139 -5.3932 -5.3932 -5.1082 -5.1082 -4.2451 -4.2451 -3.9249 -3.9249 -3.2685 -3.2685 -2.8311 -2.8311 -2.4842 -2.4842 -2.1104 -2.1104 1.7053 1.7053 1.7159 1.7159 2.0366 2.0366 2.0479 2.0479 2.0827 2.0827 5.5651 5.5651 6.7411 6.7411 7.1298 7.1298 7.4338 7.4338 8.1522 8.1522 8.3722 8.3722 9.6518 9.6518 10.4832 10.4832 11.5489 11.5489 12.5861 12.5861 k =-0.0721 0.1603 0.1758 ( 3881 PWs) bands (ev): -18.4077 -18.4077 -18.2135 -18.2135 -5.3835 -5.3835 -5.0829 -5.0829 -4.2432 -4.2432 -3.9138 -3.9138 -3.2836 -3.2836 -2.8497 -2.8497 -2.4935 -2.4935 -2.1154 -2.1154 1.7040 1.7040 1.7157 1.7157 2.0374 2.0374 2.0438 2.0438 2.0823 2.0823 5.5725 5.5725 6.7394 6.7394 7.1988 7.1988 7.4690 7.4690 8.2096 8.2096 8.4118 8.4118 9.6342 9.6342 10.3996 10.3996 11.5056 11.5056 12.5455 12.5455 k =-0.0655 0.1457 0.1598 ( 3883 PWs) bands (ev): -18.4106 -18.4106 -18.2132 -18.2132 -5.3746 -5.3746 -5.0588 -5.0588 -4.2416 -4.2416 -3.9018 -3.9018 -3.2988 -3.2988 -2.8678 -2.8678 -2.5023 -2.5023 -2.1198 -2.1198 1.7028 1.7028 1.7155 1.7155 2.0378 2.0378 2.0403 2.0403 2.0819 2.0819 5.5791 5.5791 6.7379 6.7379 7.2660 7.2660 7.5029 7.5029 8.2649 8.2649 8.4499 8.4499 9.6156 9.6156 10.3212 10.3212 11.4624 11.4624 12.5064 12.5064 k =-0.0590 0.1312 0.1438 ( 3883 PWs) bands (ev): -18.4132 -18.4132 -18.2129 -18.2129 -5.3666 -5.3666 -5.0360 -5.0360 -4.2403 -4.2403 -3.8889 -3.8889 -3.3139 -3.3139 -2.8852 -2.8852 -2.5106 -2.5106 -2.1238 -2.1238 1.7017 1.7017 1.7153 1.7153 2.0360 2.0360 2.0394 2.0394 2.0817 2.0817 5.5849 5.5849 6.7366 6.7366 7.3307 7.3307 7.5352 7.5352 8.3173 8.3173 8.4863 8.4863 9.5964 9.5964 10.2482 10.2482 11.4202 11.4202 12.4688 12.4688 k =-0.0524 0.1166 0.1278 ( 3883 PWs) bands (ev): -18.4156 -18.4156 -18.2126 -18.2126 -5.3594 -5.3594 -5.0148 -5.0148 -4.2393 -4.2393 -3.8756 -3.8756 -3.3289 -3.3289 -2.9015 -2.9015 -2.5184 -2.5184 -2.1272 -2.1272 1.7005 1.7005 1.7151 1.7151 2.0330 2.0330 2.0398 2.0398 2.0815 2.0815 5.5901 5.5901 6.7355 6.7355 7.3918 7.3918 7.5659 7.5659 8.3662 8.3662 8.5209 8.5209 9.5768 9.5768 10.1808 10.1808 11.3798 11.3798 12.4332 12.4332 k =-0.0459 0.1020 0.1119 ( 3891 PWs) bands (ev): -18.4177 -18.4177 -18.2125 -18.2125 -5.3530 -5.3530 -4.9955 -4.9955 -4.2387 -4.2387 -3.8619 -3.8619 -3.3437 -3.3437 -2.9165 -2.9165 -2.5254 -2.5254 -2.1303 -2.1303 1.6995 1.6995 1.7149 1.7149 2.0303 2.0303 2.0403 2.0403 2.0813 2.0813 5.5945 5.5945 6.7345 6.7345 7.4484 7.4484 7.5946 7.5946 8.4108 8.4108 8.5534 8.5534 9.5573 9.5573 10.1196 10.1196 11.3419 11.3419 12.4000 12.4000 k =-0.0393 0.0874 0.0959 ( 3895 PWs) bands (ev): -18.4195 -18.4195 -18.2123 -18.2123 -5.3475 -5.3475 -4.9781 -4.9781 -4.2383 -4.2383 -3.8482 -3.8482 -3.3579 -3.3579 -2.9299 -2.9299 -2.5317 -2.5317 -2.1328 -2.1328 1.6985 1.6985 1.7148 1.7148 2.0280 2.0280 2.0407 2.0407 2.0812 2.0812 5.5983 5.5983 6.7336 6.7336 7.4990 7.4990 7.6215 7.6215 8.4503 8.4503 8.5836 8.5836 9.5385 9.5385 10.0649 10.0649 11.3074 11.3074 12.3700 12.3700 k =-0.0328 0.0729 0.0799 ( 3899 PWs) bands (ev): -18.4211 -18.4211 -18.2122 -18.2122 -5.3429 -5.3429 -4.9631 -4.9631 -4.2382 -4.2382 -3.8351 -3.8351 -3.3713 -3.3713 -2.9416 -2.9416 -2.5372 -2.5372 -2.1350 -2.1350 1.6976 1.6976 1.7146 1.7146 2.0260 2.0260 2.0410 2.0410 2.0811 2.0811 5.6015 5.6015 6.7329 6.7329 7.5425 7.5425 7.6465 7.6465 8.4842 8.4842 8.6112 8.6112 9.5210 9.5210 10.0171 10.0171 11.2770 11.2770 12.3436 12.3436 k =-0.0262 0.0583 0.0639 ( 3901 PWs) bands (ev): -18.4224 -18.4224 -18.2121 -18.2121 -5.3391 -5.3391 -4.9504 -4.9504 -4.2382 -4.2382 -3.8231 -3.8231 -3.3834 -3.3834 -2.9514 -2.9514 -2.5418 -2.5418 -2.1368 -2.1368 1.6969 1.6969 1.7145 1.7145 2.0243 2.0243 2.0413 2.0413 2.0810 2.0810 5.6040 5.6040 6.7324 6.7324 7.5778 7.5778 7.6695 7.6695 8.5121 8.5121 8.6355 8.6355 9.5053 9.5053 9.9769 9.9769 11.2511 11.2511 12.3214 12.3214 k =-0.0197 0.0437 0.0479 ( 3897 PWs) bands (ev): -18.4234 -18.4234 -18.2120 -18.2120 -5.3362 -5.3362 -4.9404 -4.9404 -4.2383 -4.2383 -3.8128 -3.8128 -3.3936 -3.3936 -2.9591 -2.9591 -2.5454 -2.5454 -2.1381 -2.1381 1.6963 1.6963 1.7144 1.7144 2.0231 2.0231 2.0416 2.0416 2.0809 2.0809 5.6060 5.6060 6.7319 6.7319 7.6043 7.6043 7.6898 7.6898 8.5337 8.5337 8.6558 8.6558 9.4923 9.4923 9.9449 9.9449 11.2305 11.2305 12.3037 12.3037 k =-0.0131 0.0291 0.0320 ( 3909 PWs) bands (ev): -18.4242 -18.4242 -18.2120 -18.2120 -5.3341 -5.3341 -4.9331 -4.9331 -4.2385 -4.2385 -3.8048 -3.8048 -3.4015 -3.4015 -2.9647 -2.9647 -2.5481 -2.5481 -2.1391 -2.1391 1.6959 1.6959 1.7143 1.7143 2.0221 2.0221 2.0417 2.0417 2.0809 2.0809 5.6074 5.6074 6.7316 6.7316 7.6223 7.6223 7.7060 7.7060 8.5490 8.5490 8.6711 8.6711 9.4824 9.4824 9.9214 9.9214 11.2154 11.2154 12.2909 12.2909 k =-0.0066 0.0146 0.0160 ( 3923 PWs) bands (ev): -18.4246 -18.4246 -18.2119 -18.2119 -5.3328 -5.3328 -4.9287 -4.9287 -4.2386 -4.2386 -3.7998 -3.7998 -3.4065 -3.4065 -2.9680 -2.9680 -2.5497 -2.5497 -2.1396 -2.1396 1.6956 1.6956 1.7142 1.7142 2.0216 2.0216 2.0418 2.0418 2.0808 2.0808 5.6083 5.6083 6.7315 6.7315 7.6327 7.6327 7.7165 7.7165 8.5582 8.5582 8.6807 8.6807 9.4763 9.4763 9.9071 9.9071 11.2062 11.2062 12.2831 12.2831 k = 0.0000 0.0000 0.0000 ( 3919 PWs) bands (ev): -18.4248 -18.4248 -18.2119 -18.2119 -5.3324 -5.3324 -4.9272 -4.9272 -4.2386 -4.2386 -3.7980 -3.7980 -3.4082 -3.4082 -2.9692 -2.9692 -2.5502 -2.5502 -2.1398 -2.1398 1.6955 1.6955 1.7142 1.7142 2.0214 2.0214 2.0418 2.0418 2.0808 2.0808 5.6085 5.6085 6.7314 6.7314 7.6361 7.6361 7.7201 7.7201 8.5612 8.5612 8.6840 8.6840 9.4742 9.4742 9.9023 9.9023 11.2031 11.2031 12.2805 12.2805 k = 0.0000 0.0000 0.0000 ( 3919 PWs) bands (ev): -18.4248 -18.4248 -18.2119 -18.2119 -5.3324 -5.3324 -4.9272 -4.9272 -4.2386 -4.2386 -3.7980 -3.7980 -3.4082 -3.4082 -2.9692 -2.9692 -2.5502 -2.5502 -2.1398 -2.1398 1.6955 1.6955 1.7142 1.7142 2.0214 2.0214 2.0418 2.0418 2.0808 2.0808 5.6085 5.6085 6.7314 6.7314 7.6361 7.6361 7.7201 7.7201 8.5612 8.5612 8.6840 8.6840 9.4742 9.4742 9.9023 9.9023 11.2031 11.2031 12.2805 12.2805 k = 0.0200 0.0090-0.0000 ( 3923 PWs) bands (ev): -18.4247 -18.4247 -18.2120 -18.2120 -5.3320 -5.3320 -4.9286 -4.9286 -4.2382 -4.2382 -3.7983 -3.7983 -3.4058 -3.4058 -2.9693 -2.9693 -2.5500 -2.5500 -2.1414 -2.1414 1.6959 1.6959 1.7142 1.7142 2.0218 2.0218 2.0418 2.0418 2.0808 2.0808 5.6016 5.6016 6.7345 6.7345 7.6369 7.6369 7.7211 7.7211 8.5608 8.5608 8.6834 8.6834 9.4817 9.4817 9.9011 9.9011 11.2057 11.2057 12.2804 12.2804 k = 0.0400 0.0180-0.0000 ( 3931 PWs) bands (ev): -18.4244 -18.4244 -18.2123 -18.2123 -5.3308 -5.3308 -4.9325 -4.9325 -4.2369 -4.2369 -3.7992 -3.7992 -3.3989 -3.3989 -2.9697 -2.9697 -2.5496 -2.5496 -2.1461 -2.1461 1.6968 1.6968 1.7142 1.7142 2.0229 2.0229 2.0417 2.0417 2.0808 2.0808 5.5812 5.5812 6.7435 6.7435 7.6396 7.6396 7.7240 7.7240 8.5595 8.5595 8.6817 8.6817 9.5042 9.5042 9.8975 9.8975 11.2134 11.2134 12.2799 12.2799 k = 0.0600 0.0270-0.0000 ( 3931 PWs) bands (ev): -18.4240 -18.4240 -18.2128 -18.2128 -5.3289 -5.3289 -4.9390 -4.9390 -4.2347 -4.2347 -3.8005 -3.8005 -3.3874 -3.3874 -2.9704 -2.9704 -2.5488 -2.5488 -2.1540 -2.1540 1.6984 1.6984 1.7141 1.7141 2.0247 2.0247 2.0416 2.0416 2.0808 2.0808 5.5485 5.5485 6.7578 6.7578 7.6440 7.6440 7.7289 7.7289 8.5573 8.5573 8.6789 8.6789 9.5411 9.5411 9.8916 9.8916 11.2260 11.2260 12.2791 12.2791 k = 0.0800 0.0360-0.0000 ( 3891 PWs) bands (ev): -18.4234 -18.4234 -18.2134 -18.2134 -5.3261 -5.3261 -4.9478 -4.9478 -4.2317 -4.2317 -3.8022 -3.8022 -3.3719 -3.3719 -2.9713 -2.9713 -2.5477 -2.5477 -2.1647 -2.1647 1.7005 1.7005 1.7142 1.7142 2.0273 2.0273 2.0415 2.0415 2.0808 2.0808 5.5050 5.5050 6.7766 6.7766 7.6503 7.6503 7.7358 7.7358 8.5543 8.5543 8.6749 8.6749 9.5916 9.5916 9.8836 9.8836 11.2433 11.2433 12.2776 12.2776 k = 0.1000 0.0450-0.0000 ( 3895 PWs) bands (ev): -18.4226 -18.4226 -18.2142 -18.2142 -5.3227 -5.3227 -4.9586 -4.9586 -4.2280 -4.2280 -3.8042 -3.8042 -3.3527 -3.3527 -2.9725 -2.9725 -2.5463 -2.5463 -2.1782 -2.1782 1.7030 1.7030 1.7141 1.7141 2.0305 2.0305 2.0412 2.0412 2.0808 2.0808 5.4526 5.4526 6.7987 6.7987 7.6581 7.6581 7.7444 7.7444 8.5505 8.5505 8.6699 8.6699 9.6547 9.6547 9.8738 9.8738 11.2650 11.2650 12.2746 12.2746 k = 0.1200 0.0540-0.0000 ( 3895 PWs) bands (ev): -18.4217 -18.4217 -18.2152 -18.2152 -5.3186 -5.3186 -4.9712 -4.9712 -4.2238 -4.2238 -3.8063 -3.8063 -3.3302 -3.3302 -2.9739 -2.9739 -2.5447 -2.5447 -2.1943 -2.1943 1.7059 1.7059 1.7140 1.7140 2.0342 2.0342 2.0410 2.0410 2.0808 2.0808 5.3931 5.3931 6.8234 6.8234 7.6676 7.6676 7.7548 7.7548 8.5458 8.5458 8.6637 8.6637 9.7291 9.7291 9.8624 9.8624 11.2906 11.2906 12.2654 12.2654 k = 0.1400 0.0630-0.0000 ( 3887 PWs) bands (ev): -18.4207 -18.4207 -18.2163 -18.2163 -5.3138 -5.3138 -4.9853 -4.9853 -4.2190 -4.2190 -3.8083 -3.8083 -3.3049 -3.3049 -2.9754 -2.9754 -2.5428 -2.5428 -2.2127 -2.2127 1.7090 1.7090 1.7139 1.7139 2.0385 2.0385 2.0407 2.0407 2.0807 2.0807 5.3284 5.3284 6.8498 6.8498 7.6787 7.6787 7.7669 7.7669 8.5404 8.5404 8.6566 8.6566 9.8135 9.8135 9.8498 9.8498 11.3197 11.3197 12.2153 12.2153 k = 0.1600 0.0720-0.0000 ( 3887 PWs) bands (ev): -18.4195 -18.4195 -18.2176 -18.2176 -5.3086 -5.3086 -5.0004 -5.0004 -4.2137 -4.2137 -3.8103 -3.8103 -3.2773 -3.2773 -2.9772 -2.9772 -2.5408 -2.5408 -2.2331 -2.2331 1.7123 1.7123 1.7138 1.7138 2.0403 2.0403 2.0431 2.0431 2.0807 2.0807 5.2600 5.2600 6.8774 6.8774 7.6913 7.6913 7.7806 7.7806 8.5341 8.5341 8.6484 8.6484 9.8362 9.8362 9.9064 9.9064 11.3519 11.3519 12.1249 12.1249 k = 0.1800 0.0810-0.0000 ( 3886 PWs) bands (ev): -18.4182 -18.4182 -18.2189 -18.2189 -5.3029 -5.3029 -5.0163 -5.0163 -4.2082 -4.2082 -3.8121 -3.8121 -3.2479 -3.2479 -2.9790 -2.9790 -2.5386 -2.5386 -2.2553 -2.2553 1.7137 1.7137 1.7156 1.7156 2.0399 2.0399 2.0480 2.0480 2.0807 2.0807 5.1896 5.1896 6.9057 6.9057 7.7053 7.7053 7.7959 7.7959 8.5272 8.5272 8.6393 8.6393 9.8220 9.8220 10.0064 10.0064 11.3866 11.3866 12.0321 12.0321 k = 0.2000 0.0900-0.0000 ( 3866 PWs) bands (ev): -18.4168 -18.4168 -18.2204 -18.2204 -5.2968 -5.2968 -5.0327 -5.0327 -4.2023 -4.2023 -3.8138 -3.8138 -3.2172 -3.2172 -2.9810 -2.9810 -2.5363 -2.5363 -2.2787 -2.2787 1.7136 1.7136 1.7189 1.7189 2.0396 2.0396 2.0532 2.0532 2.0806 2.0806 5.1183 5.1183 6.9344 6.9344 7.7205 7.7205 7.8126 7.8126 8.5195 8.5195 8.6292 8.6292 9.8075 9.8075 10.1120 10.1120 11.4232 11.4232 11.9422 11.9422 k = 0.2200 0.0990-0.0000 ( 3874 PWs) bands (ev): -18.4153 -18.4153 -18.2220 -18.2220 -5.2904 -5.2904 -5.0493 -5.0493 -4.1962 -4.1962 -3.8154 -3.8154 -3.1856 -3.1856 -2.9830 -2.9830 -2.5339 -2.5339 -2.3032 -2.3032 1.7135 1.7135 1.7219 1.7219 2.0392 2.0392 2.0583 2.0583 2.0806 2.0806 5.0474 5.0474 6.9631 6.9631 7.7369 7.7369 7.8305 7.8305 8.5113 8.5113 8.6183 8.6183 9.7928 9.7928 10.2217 10.2217 11.4613 11.4613 11.8563 11.8563 k = 0.2400 0.1079-0.0000 ( 3874 PWs) bands (ev): -18.4138 -18.4138 -18.2236 -18.2236 -5.2837 -5.2837 -5.0658 -5.0658 -4.1900 -4.1900 -3.8167 -3.8167 -3.1537 -3.1537 -2.9850 -2.9850 -2.5315 -2.5315 -2.3283 -2.3283 1.7134 1.7134 1.7249 1.7249 2.0387 2.0387 2.0633 2.0633 2.0806 2.0806 4.9780 4.9780 6.9915 6.9915 7.7541 7.7541 7.8495 7.8495 8.5025 8.5025 8.6066 8.6066 9.7783 9.7783 10.3343 10.3343 11.5001 11.5001 11.7747 11.7747 k = 0.2600 0.1169-0.0000 ( 3874 PWs) bands (ev): -18.4122 -18.4122 -18.2253 -18.2253 -5.2770 -5.2770 -5.0820 -5.0820 -4.1837 -4.1837 -3.8179 -3.8179 -3.1219 -3.1219 -2.9870 -2.9870 -2.5291 -2.5291 -2.3537 -2.3537 1.7132 1.7132 1.7276 1.7276 2.0383 2.0383 2.0682 2.0682 2.0805 2.0805 4.9108 4.9108 7.0194 7.0194 7.7722 7.7722 7.8693 7.8693 8.4932 8.4932 8.5942 8.5942 9.7642 9.7642 10.4484 10.4484 11.5386 11.5386 11.6979 11.6979 k = 0.2800 0.1259-0.0000 ( 3870 PWs) bands (ev): -18.4107 -18.4107 -18.2270 -18.2270 -5.2703 -5.2703 -5.0977 -5.0977 -4.1773 -4.1773 -3.8190 -3.8190 -3.0906 -3.0906 -2.9890 -2.9890 -2.5268 -2.5268 -2.3789 -2.3789 1.7131 1.7131 1.7300 1.7300 2.0379 2.0379 2.0727 2.0727 2.0805 2.0805 4.8466 4.8466 7.0465 7.0465 7.7907 7.7907 7.8899 7.8899 8.4835 8.4835 8.5812 8.5812 9.7505 9.7505 10.5627 10.5627 11.5747 11.5747 11.6260 11.6260 k = 0.3000 0.1349-0.0000 ( 3882 PWs) bands (ev): -18.4091 -18.4091 -18.2286 -18.2286 -5.2636 -5.2636 -5.1128 -5.1128 -4.1711 -4.1711 -3.8199 -3.8199 -3.0604 -3.0604 -2.9909 -2.9909 -2.5245 -2.5245 -2.4036 -2.4036 1.7130 1.7130 1.7322 1.7322 2.0374 2.0374 2.0768 2.0768 2.0804 2.0804 4.7862 4.7862 7.0726 7.0726 7.8095 7.8095 7.9108 7.9108 8.4735 8.4735 8.5677 8.5677 9.7376 9.7376 10.6759 10.6759 11.5594 11.5594 11.5927 11.5927 k = 0.3200 0.1439-0.0000 ( 3874 PWs) bands (ev): -18.4075 -18.4075 -18.2303 -18.2303 -5.2570 -5.2570 -5.1270 -5.1270 -4.1649 -4.1649 -3.8207 -3.8207 -3.0315 -3.0315 -2.9927 -2.9927 -2.5223 -2.5223 -2.4275 -2.4275 1.7129 1.7129 1.7341 1.7341 2.0370 2.0370 2.0804 2.0804 2.0805 2.0805 4.7302 4.7302 7.0973 7.0973 7.8284 7.8284 7.9320 7.9320 8.4634 8.4634 8.5539 8.5539 9.7256 9.7256 10.7869 10.7869 11.4983 11.4983 11.5544 11.5544 k = 0.3400 0.1529-0.0000 ( 3874 PWs) bands (ev): -18.4061 -18.4061 -18.2318 -18.2318 -5.2507 -5.2507 -5.1402 -5.1402 -4.1590 -4.1590 -3.8214 -3.8214 -3.0044 -3.0044 -2.9944 -2.9944 -2.5203 -2.5203 -2.4500 -2.4500 1.7128 1.7128 1.7358 1.7358 2.0366 2.0366 2.0804 2.0804 2.0836 2.0836 4.6789 4.6789 7.1204 7.1204 7.8469 7.8469 7.9529 7.9529 8.4533 8.4533 8.5399 8.5399 9.7145 9.7145 10.8944 10.8944 11.4428 11.4428 11.5028 11.5028 k = 0.3600 0.1619-0.0000 ( 3870 PWs) bands (ev): -18.4047 -18.4047 -18.2333 -18.2333 -5.2446 -5.2446 -5.1524 -5.1524 -4.1535 -4.1535 -3.8221 -3.8221 -2.9960 -2.9960 -2.9795 -2.9795 -2.5184 -2.5184 -2.4709 -2.4709 1.7127 1.7127 1.7372 1.7372 2.0363 2.0363 2.0804 2.0804 2.0863 2.0863 4.6329 4.6329 7.1417 7.1417 7.8647 7.8647 7.9733 7.9733 8.4433 8.4433 8.5261 8.5261 9.7045 9.7045 10.9973 10.9973 11.3933 11.3933 11.4545 11.4545 k = 0.3800 0.1709-0.0000 ( 3878 PWs) bands (ev): -18.4034 -18.4034 -18.2347 -18.2347 -5.2388 -5.2388 -5.1635 -5.1635 -4.1483 -4.1483 -3.8226 -3.8226 -2.9974 -2.9974 -2.9571 -2.9571 -2.5167 -2.5167 -2.4898 -2.4898 1.7125 1.7125 1.7384 1.7384 2.0360 2.0360 2.0803 2.0803 2.0884 2.0884 4.5924 4.5924 7.1607 7.1607 7.8814 7.8814 7.9927 7.9927 8.4339 8.4339 8.5126 8.5126 9.6957 9.6957 11.0943 11.0943 11.3499 11.3499 11.4117 11.4117 k = 0.4000 0.1799-0.0000 ( 3858 PWs) bands (ev): -18.4023 -18.4023 -18.2359 -18.2359 -5.2334 -5.2334 -5.1735 -5.1735 -4.1437 -4.1437 -3.8231 -3.8231 -2.9986 -2.9986 -2.9376 -2.9376 -2.5153 -2.5153 -2.5064 -2.5064 1.7125 1.7125 1.7394 1.7394 2.0357 2.0357 2.0803 2.0803 2.0902 2.0902 4.5578 4.5578 7.1774 7.1774 7.8966 7.8966 8.0107 8.0107 8.4251 8.4251 8.5000 8.5000 9.6881 9.6881 11.1842 11.1842 11.3128 11.3128 11.3749 11.3749 k = 0.4200 0.1889-0.0000 ( 3866 PWs) bands (ev): -18.4013 -18.4013 -18.2369 -18.2369 -5.2282 -5.2282 -5.1824 -5.1824 -4.1398 -4.1398 -3.8235 -3.8235 -2.9996 -2.9996 -2.9211 -2.9211 -2.5204 -2.5204 -2.5140 -2.5140 1.7124 1.7124 1.7401 1.7401 2.0355 2.0355 2.0803 2.0803 2.0915 2.0915 4.5292 4.5292 7.1913 7.1913 7.9099 7.9099 8.0266 8.0266 8.4173 8.4173 8.4886 8.4886 9.6818 9.6818 11.2648 11.2648 11.2823 11.2823 11.3445 11.3445 k = 0.4400 0.1979-0.0000 ( 3874 PWs) bands (ev): -18.4005 -18.4005 -18.2377 -18.2377 -5.2233 -5.2233 -5.1902 -5.1902 -4.1367 -4.1367 -3.8238 -3.8238 -3.0004 -3.0004 -2.9081 -2.9081 -2.5316 -2.5316 -2.5131 -2.5131 1.7123 1.7123 1.7407 1.7407 2.0353 2.0353 2.0803 2.0803 2.0924 2.0924 4.5068 4.5068 7.2024 7.2024 7.9208 7.9208 8.0399 8.0399 8.4107 8.4107 8.4789 8.4789 9.6769 9.6769 11.2583 11.2583 11.3206 11.3206 11.3343 11.3343 k = 0.4600 0.2069-0.0000 ( 3866 PWs) bands (ev): -18.4000 -18.4000 -18.2383 -18.2383 -5.2185 -5.2185 -5.1971 -5.1971 -4.1343 -4.1343 -3.8241 -3.8241 -3.0010 -3.0010 -2.8986 -2.8986 -2.5398 -2.5398 -2.5124 -2.5124 1.7123 1.7123 1.7411 1.7411 2.0352 2.0352 2.0803 2.0803 2.0930 2.0930 4.4907 4.4907 7.2105 7.2105 7.9290 7.9290 8.0499 8.0499 8.4058 8.4058 8.4715 8.4715 9.6733 9.6733 11.2411 11.2411 11.3035 11.3035 11.3891 11.3891 k = 0.4800 0.2159-0.0000 ( 3866 PWs) bands (ev): -18.3996 -18.3996 -18.2386 -18.2386 -5.2136 -5.2136 -5.2031 -5.2031 -4.1329 -4.1329 -3.8242 -3.8242 -3.0014 -3.0014 -2.8929 -2.8929 -2.5447 -2.5447 -2.5119 -2.5119 1.7123 1.7123 1.7414 1.7414 2.0351 2.0351 2.0803 2.0803 2.0934 2.0934 4.4810 4.4810 7.2154 7.2154 7.9340 7.9340 8.0562 8.0562 8.4028 8.4028 8.4668 8.4668 9.6712 9.6712 11.2307 11.2307 11.2932 11.2932 11.4248 11.4248 k = 0.5000 0.2249-0.0000 ( 3858 PWs) bands (ev): -18.3995 -18.3995 -18.2388 -18.2388 -5.2089 -5.2089 -5.2083 -5.2083 -4.1324 -4.1324 -3.8243 -3.8243 -3.0015 -3.0015 -2.8910 -2.8910 -2.5464 -2.5464 -2.5118 -2.5118 1.7123 1.7123 1.7414 1.7414 2.0351 2.0351 2.0803 2.0803 2.0935 2.0935 4.4778 4.4778 7.2170 7.2170 7.9358 7.9358 8.0583 8.0583 8.4017 8.4017 8.4652 8.4652 9.6705 9.6705 11.2273 11.2273 11.2898 11.2898 11.4374 11.4374 k = 0.5000 0.2249-0.0000 ( 3858 PWs) bands (ev): -18.3995 -18.3995 -18.2388 -18.2388 -5.2089 -5.2089 -5.2083 -5.2083 -4.1324 -4.1324 -3.8243 -3.8243 -3.0015 -3.0015 -2.8910 -2.8910 -2.5464 -2.5464 -2.5118 -2.5118 1.7123 1.7123 1.7414 1.7414 2.0351 2.0351 2.0803 2.0803 2.0935 2.0935 4.4778 4.4778 7.2170 7.2170 7.9358 7.9358 8.0583 8.0583 8.4017 8.4017 8.4652 8.4652 9.6705 9.6705 11.2273 11.2273 11.2898 11.2898 11.4374 11.4374 k = 0.4936 0.2392 0.0157 ( 3866 PWs) bands (ev): -18.3994 -18.3994 -18.2388 -18.2388 -5.2196 -5.2196 -5.1988 -5.1988 -4.1331 -4.1331 -3.8246 -3.8246 -3.0008 -3.0008 -2.8913 -2.8913 -2.5461 -2.5461 -2.5102 -2.5102 1.7123 1.7123 1.7414 1.7414 2.0350 2.0350 2.0803 2.0803 2.0936 2.0936 4.4781 4.4781 7.2165 7.2165 7.9328 7.9328 8.0552 8.0552 8.3989 8.3989 8.4622 8.4622 9.6749 9.6749 11.2259 11.2259 11.2885 11.2885 11.4390 11.4390 k = 0.4872 0.2534 0.0313 ( 3870 PWs) bands (ev): -18.3989 -18.3989 -18.2388 -18.2388 -5.2319 -5.2319 -5.1905 -5.1905 -4.1349 -4.1349 -3.8257 -3.8257 -2.9988 -2.9988 -2.8924 -2.8924 -2.5452 -2.5452 -2.5052 -2.5052 1.7123 1.7123 1.7413 1.7413 2.0349 2.0349 2.0803 2.0803 2.0940 2.0940 4.4791 4.4791 7.2150 7.2150 7.9240 7.9240 8.0459 8.0459 8.3905 8.3905 8.4533 8.4533 9.6881 9.6881 11.2210 11.2210 11.2859 11.2859 11.4435 11.4435 k = 0.4807 0.2677 0.0470 ( 3870 PWs) bands (ev): -18.3983 -18.3983 -18.2388 -18.2388 -5.2453 -5.2453 -5.1835 -5.1835 -4.1380 -4.1380 -3.8274 -3.8274 -2.9956 -2.9956 -2.8939 -2.8939 -2.5442 -2.5442 -2.4967 -2.4967 1.7123 1.7123 1.7411 1.7411 2.0346 2.0346 2.0803 2.0803 2.0947 2.0947 4.4808 4.4808 7.2125 7.2125 7.9091 7.9091 8.0310 8.0310 8.3762 8.3762 8.4392 8.4392 9.7098 9.7098 11.2103 11.2103 11.2844 11.2844 11.4509 11.4509 k = 0.4743 0.2820 0.0626 ( 3874 PWs) bands (ev): -18.3973 -18.3973 -18.2389 -18.2389 -5.2599 -5.2599 -5.1780 -5.1780 -4.1422 -4.1422 -3.8298 -3.8298 -2.9914 -2.9914 -2.8953 -2.8953 -2.5434 -2.5434 -2.4848 -2.4848 1.7124 1.7124 1.7409 1.7409 2.0343 2.0343 2.0803 2.0803 2.0956 2.0956 4.4831 4.4831 7.2089 7.2089 7.8880 7.8880 8.0114 8.0114 8.3560 8.3560 8.4204 8.4204 9.7397 9.7397 11.1919 11.1919 11.2865 11.2865 11.4608 11.4608 k = 0.4679 0.2963 0.0783 ( 3882 PWs) bands (ev): -18.3960 -18.3960 -18.2389 -18.2389 -5.2755 -5.2755 -5.1740 -5.1740 -4.1473 -4.1473 -3.8328 -3.8328 -2.9865 -2.9865 -2.8964 -2.8964 -2.5428 -2.5428 -2.4698 -2.4698 1.7124 1.7124 1.7405 1.7405 2.0338 2.0338 2.0803 2.0803 2.0968 2.0968 4.4861 4.4861 7.2043 7.2043 7.8603 7.8603 7.9879 7.9879 8.3297 8.3297 8.3979 8.3979 9.7775 9.7775 11.1662 11.1662 11.2926 11.2926 11.4729 11.4729 k = 0.4615 0.3105 0.0939 ( 3876 PWs) bands (ev): -18.3945 -18.3945 -18.2390 -18.2390 -5.2920 -5.2920 -5.1715 -5.1715 -4.1533 -4.1533 -3.8364 -3.8364 -2.9812 -2.9812 -2.8964 -2.8964 -2.5424 -2.5424 -2.4520 -2.4520 1.7125 1.7125 1.7401 1.7401 2.0333 2.0333 2.0804 2.0804 2.0983 2.0983 4.4898 4.4898 7.1988 7.1988 7.8263 7.8263 7.9613 7.9613 8.2975 8.2975 8.3725 8.3725 9.8225 9.8225 11.1342 11.1342 11.3021 11.3021 11.4870 11.4870 k = 0.4551 0.3248 0.1096 ( 3870 PWs) bands (ev): -18.3928 -18.3928 -18.2391 -18.2391 -5.3094 -5.3094 -5.1706 -5.1706 -4.1599 -4.1599 -3.8405 -3.8405 -2.9759 -2.9759 -2.8948 -2.8948 -2.5421 -2.5421 -2.4320 -2.4320 1.7125 1.7125 1.7397 1.7397 2.0327 2.0327 2.0805 2.0805 2.1001 2.1001 4.4941 4.4941 7.1922 7.1922 7.7861 7.7861 7.9324 7.9324 8.2599 8.2599 8.3445 8.3445 9.8744 9.8744 11.0972 11.0972 11.3147 11.3147 11.5027 11.5027 k = 0.4486 0.3391 0.1252 ( 3876 PWs) bands (ev): -18.3908 -18.3908 -18.2393 -18.2393 -5.3275 -5.3275 -5.1713 -5.1713 -4.1669 -4.1669 -3.8451 -3.8451 -2.9710 -2.9710 -2.8913 -2.8913 -2.5418 -2.5418 -2.4102 -2.4102 1.7126 1.7126 1.7392 1.7392 2.0320 2.0320 2.0805 2.0805 2.1021 2.1021 4.4991 4.4991 7.1845 7.1845 7.7404 7.7404 7.9013 7.9013 8.2176 8.2176 8.3142 8.3142 9.9328 9.9328 11.0560 11.0560 11.3301 11.3301 11.5196 11.5196 k = 0.4422 0.3534 0.1409 ( 3872 PWs) bands (ev): -18.3885 -18.3885 -18.2395 -18.2395 -5.3463 -5.3463 -5.1737 -5.1737 -4.1742 -4.1742 -3.8502 -3.8502 -2.9668 -2.9668 -2.8855 -2.8855 -2.5416 -2.5416 -2.3869 -2.3869 1.7127 1.7127 1.7386 1.7386 2.0312 2.0312 2.0806 2.0806 2.1043 2.1043 4.5048 4.5048 7.1758 7.1758 7.6899 7.6899 7.8683 7.8683 8.1715 8.1715 8.2819 8.2819 9.9973 9.9973 11.0116 11.0116 11.3482 11.3482 11.5375 11.5375 k = 0.4358 0.3676 0.1565 ( 3878 PWs) bands (ev): -18.3860 -18.3860 -18.2397 -18.2397 -5.3658 -5.3658 -5.1776 -5.1776 -4.1816 -4.1816 -3.8558 -3.8558 -2.9633 -2.9633 -2.8775 -2.8775 -2.5414 -2.5414 -2.3626 -2.3626 1.7127 1.7127 1.7379 1.7379 2.0303 2.0303 2.0807 2.0807 2.1068 2.1068 4.5111 4.5111 7.1661 7.1661 7.6354 7.6354 7.8334 7.8334 8.1223 8.1223 8.2478 8.2478 10.0675 10.0675 10.9648 10.9648 11.3689 11.3689 11.5560 11.5560 k = 0.4294 0.3819 0.1722 ( 3870 PWs) bands (ev): -18.3833 -18.3833 -18.2399 -18.2399 -5.3857 -5.3857 -5.1831 -5.1831 -4.1889 -4.1889 -3.8617 -3.8617 -2.9601 -2.9601 -2.8676 -2.8676 -2.5410 -2.5410 -2.3374 -2.3374 1.7128 1.7128 1.7371 1.7371 2.0293 2.0293 2.0809 2.0809 2.1096 2.1096 4.5182 4.5182 7.1552 7.1552 7.5778 7.5778 7.7969 7.7969 8.0709 8.0709 8.2121 8.2121 10.1431 10.1431 10.9161 10.9161 11.3922 11.3922 11.5749 11.5749 k = 0.4230 0.3962 0.1878 ( 3870 PWs) bands (ev): -18.3803 -18.3803 -18.2402 -18.2402 -5.4059 -5.4059 -5.1903 -5.1903 -4.1958 -4.1958 -3.8679 -3.8679 -2.9571 -2.9571 -2.8562 -2.8562 -2.5405 -2.5405 -2.3117 -2.3117 1.7128 1.7128 1.7363 1.7363 2.0283 2.0283 2.0810 2.0810 2.1126 2.1126 4.5259 4.5259 7.1431 7.1431 7.5177 7.5177 7.7588 7.7588 8.0180 8.0180 8.1751 8.1751 10.2238 10.2238 10.8663 10.8663 11.4180 11.4180 11.5938 11.5938 k = 0.4165 0.4105 0.2035 ( 3878 PWs) bands (ev): -18.3772 -18.3772 -18.2406 -18.2406 -5.4265 -5.4265 -5.1989 -5.1989 -4.2024 -4.2024 -3.8744 -3.8744 -2.9540 -2.9540 -2.8438 -2.8438 -2.5398 -2.5398 -2.2857 -2.2857 1.7128 1.7128 1.7354 1.7354 2.0271 2.0271 2.0812 2.0812 2.1158 2.1158 4.5343 4.5343 7.1298 7.1298 7.4558 7.4558 7.7192 7.7192 7.9641 7.9641 8.1371 8.1371 10.3093 10.3093 10.8159 10.8159 11.4465 11.4465 11.6126 11.6126 k = 0.4101 0.4247 0.2191 ( 3880 PWs) bands (ev): -18.3738 -18.3738 -18.2410 -18.2410 -5.4472 -5.4472 -5.2090 -5.2090 -4.2083 -4.2083 -3.8812 -3.8812 -2.9505 -2.9505 -2.8308 -2.8308 -2.5387 -2.5387 -2.2596 -2.2596 1.7128 1.7128 1.7345 1.7345 2.0259 2.0259 2.0814 2.0814 2.1192 2.1192 4.5435 4.5435 7.1151 7.1151 7.3929 7.3929 7.6783 7.6783 7.9099 7.9099 8.0984 8.0984 10.3989 10.3989 10.7657 10.7657 11.4776 11.4776 11.6310 11.6310 k = 0.4037 0.4390 0.2348 ( 3880 PWs) bands (ev): -18.3702 -18.3702 -18.2415 -18.2415 -5.4679 -5.4679 -5.2205 -5.2205 -4.2136 -4.2136 -3.8882 -3.8882 -2.9465 -2.9465 -2.8177 -2.8177 -2.5372 -2.5372 -2.2336 -2.2336 1.7128 1.7128 1.7334 1.7334 2.0246 2.0246 2.0816 2.0816 2.1227 2.1227 4.5533 4.5533 7.0987 7.0987 7.3299 7.3299 7.6364 7.6364 7.8559 7.8559 8.0592 8.0592 10.4915 10.4915 10.7170 10.7170 11.5113 11.5113 11.6488 11.6488 k = 0.3973 0.4533 0.2504 ( 3882 PWs) bands (ev): -18.3665 -18.3665 -18.2421 -18.2421 -5.4886 -5.4886 -5.2332 -5.2332 -4.2181 -4.2181 -3.8954 -3.8954 -2.9420 -2.9420 -2.8047 -2.8047 -2.5352 -2.5352 -2.2078 -2.2078 1.7128 1.7128 1.7324 1.7324 2.0233 2.0233 2.0819 2.0819 2.1265 2.1265 4.5639 4.5639 7.0799 7.0799 7.2678 7.2678 7.5936 7.5936 7.8024 7.8024 8.0199 8.0199 10.5795 10.5795 10.6776 10.6776 11.5476 11.5476 11.6661 11.6661 k = 0.3909 0.4676 0.2661 ( 3878 PWs) bands (ev): -18.3626 -18.3626 -18.2428 -18.2428 -5.5091 -5.5091 -5.2471 -5.2471 -4.2217 -4.2217 -3.9027 -3.9027 -2.9368 -2.9368 -2.7922 -2.7922 -2.5324 -2.5324 -2.1825 -2.1825 1.7128 1.7128 1.7312 1.7312 2.0220 2.0220 2.0822 2.0822 2.1304 2.1304 4.5751 4.5751 7.0577 7.0577 7.2082 7.2082 7.5503 7.5503 7.7499 7.7499 7.9807 7.9807 10.5956 10.5956 10.7147 10.7147 11.5866 11.5866 11.6826 11.6826 k = 0.3844 0.4818 0.2817 ( 3864 PWs) bands (ev): -18.3586 -18.3586 -18.2435 -18.2435 -5.5294 -5.5294 -5.2621 -5.2621 -4.2245 -4.2245 -3.9103 -3.9103 -2.9311 -2.9311 -2.7806 -2.7806 -2.5288 -2.5288 -2.1577 -2.1577 1.7127 1.7127 1.7301 1.7301 2.0206 2.0206 2.0825 2.0825 2.1345 2.1345 4.5871 4.5871 7.0297 7.0297 7.1539 7.1539 7.5065 7.5065 7.6987 7.6987 7.9419 7.9419 10.5544 10.5544 10.8138 10.8138 11.6280 11.6280 11.6983 11.6983 k = 0.3780 0.4961 0.2974 ( 3872 PWs) bands (ev): -18.3544 -18.3544 -18.2444 -18.2444 -5.5492 -5.5492 -5.2779 -5.2779 -4.2265 -4.2265 -3.9179 -3.9179 -2.9247 -2.9247 -2.7701 -2.7701 -2.5243 -2.5243 -2.1336 -2.1336 1.7126 1.7126 1.7288 1.7288 2.0192 2.0192 2.0828 2.0828 2.1387 2.1387 4.5998 4.5998 6.9927 6.9927 7.1083 7.1083 7.4626 7.4626 7.6491 7.6491 7.9038 7.9038 10.5085 10.5085 10.9220 10.9220 11.6718 11.6718 11.7135 11.7135 k = 0.3716 0.5104 0.3130 ( 3872 PWs) bands (ev): -18.3502 -18.3502 -18.2453 -18.2453 -5.5685 -5.5685 -5.2944 -5.2944 -4.2275 -4.2275 -3.9257 -3.9257 -2.9177 -2.9177 -2.7609 -2.7609 -2.5186 -2.5186 -2.1102 -2.1102 1.7125 1.7125 1.7276 1.7276 2.0178 2.0178 2.0832 2.0832 2.1429 2.1429 4.6133 4.6133 6.9459 6.9459 7.0728 7.0728 7.4188 7.4188 7.6013 7.6013 7.8665 7.8665 10.4627 10.4627 11.0344 11.0344 11.7158 11.7158 11.7303 11.7303 k = 0.3652 0.5247 0.3287 ( 3872 PWs) bands (ev): -18.3458 -18.3458 -18.2464 -18.2464 -5.5872 -5.5872 -5.3115 -5.3115 -4.2277 -4.2277 -3.9336 -3.9336 -2.9102 -2.9102 -2.7533 -2.7533 -2.5118 -2.5118 -2.0878 -2.0878 1.7124 1.7124 1.7263 1.7263 2.0164 2.0164 2.0835 2.0835 2.1472 2.1472 4.6274 4.6274 6.8922 6.8922 7.0448 7.0448 7.3754 7.3754 7.5554 7.5554 7.8304 7.8304 10.4179 10.4179 11.1498 11.1498 11.7382 11.7382 11.7704 11.7704 k = 0.3588 0.5389 0.3443 ( 3872 PWs) bands (ev): -18.3413 -18.3413 -18.2476 -18.2476 -5.6053 -5.6053 -5.3290 -5.3290 -4.2271 -4.2271 -3.9416 -3.9416 -2.9023 -2.9023 -2.7474 -2.7474 -2.5037 -2.5037 -2.0663 -2.0663 1.7123 1.7123 1.7250 1.7250 2.0151 2.0151 2.0839 2.0839 2.1516 2.1516 4.6423 4.6423 6.8354 6.8354 7.0210 7.0210 7.3325 7.3325 7.5116 7.5116 7.7956 7.7956 10.3745 10.3745 11.2676 11.2676 11.7514 11.7514 11.8215 11.8215 k = 0.3523 0.5532 0.3600 ( 3876 PWs) bands (ev): -18.3367 -18.3367 -18.2489 -18.2489 -5.6225 -5.6225 -5.3467 -5.3467 -4.2257 -4.2257 -3.9497 -3.9497 -2.8940 -2.8940 -2.7431 -2.7431 -2.4945 -2.4945 -2.0460 -2.0460 1.7122 1.7122 1.7238 1.7238 2.0138 2.0138 2.0842 2.0842 2.1559 2.1559 4.6580 4.6580 6.7778 6.7778 6.9994 6.9994 7.2903 7.2903 7.4700 7.4700 7.7623 7.7623 10.3327 10.3327 11.3869 11.3869 11.7634 11.7634 11.8756 11.8756 k = 0.3459 0.5675 0.3756 ( 3872 PWs) bands (ev): -18.3321 -18.3321 -18.2503 -18.2503 -5.6388 -5.6388 -5.3645 -5.3645 -4.2237 -4.2237 -3.9579 -3.9579 -2.8853 -2.8853 -2.7405 -2.7405 -2.4843 -2.4843 -2.0268 -2.0268 1.7120 1.7120 1.7225 1.7225 2.0125 2.0125 2.0846 2.0846 2.1601 2.1601 4.6744 4.6744 6.7207 6.7207 6.9791 6.9791 7.2492 7.2492 7.4306 7.4306 7.7306 7.7306 10.2925 10.2925 11.5072 11.5072 11.7749 11.7749 11.9323 11.9323 k = 0.3395 0.5818 0.3913 ( 3870 PWs) bands (ev): -18.3275 -18.3275 -18.2519 -18.2519 -5.6541 -5.6541 -5.3822 -5.3822 -4.2210 -4.2210 -3.9661 -3.9661 -2.8765 -2.8765 -2.7395 -2.7395 -2.4732 -2.4732 -2.0088 -2.0088 1.7119 1.7119 1.7213 1.7213 2.0113 2.0113 2.0849 2.0849 2.1643 2.1643 4.6915 4.6915 6.6647 6.6647 6.9599 6.9599 7.2092 7.2092 7.3935 7.3935 7.7008 7.7008 10.2540 10.2540 11.6273 11.6273 11.7863 11.7863 11.9914 11.9914 k = 0.3331 0.5960 0.4070 ( 3864 PWs) bands (ev): -18.3228 -18.3228 -18.2537 -18.2537 -5.6683 -5.6683 -5.3997 -5.3997 -4.2178 -4.2178 -3.9743 -3.9743 -2.8675 -2.8675 -2.7397 -2.7397 -2.4614 -2.4614 -1.9921 -1.9921 1.7117 1.7117 1.7202 1.7202 2.0102 2.0102 2.0853 2.0853 2.1684 2.1684 4.7094 4.7094 6.6105 6.6105 6.9417 6.9417 7.1707 7.1707 7.3585 7.3585 7.6729 7.6729 10.2172 10.2172 11.7432 11.7432 11.8010 11.8010 12.0528 12.0528 k = 0.3267 0.6103 0.4226 ( 3864 PWs) bands (ev): -18.3181 -18.3181 -18.2555 -18.2555 -5.6814 -5.6814 -5.4168 -5.4168 -4.2141 -4.2141 -3.9826 -3.9826 -2.8587 -2.8587 -2.7411 -2.7411 -2.4492 -2.4492 -1.9767 -1.9767 1.7115 1.7115 1.7190 1.7190 2.0091 2.0091 2.0856 2.0856 2.1724 2.1724 4.7281 4.7281 6.5583 6.5583 6.9244 6.9244 7.1336 7.1336 7.3257 7.3257 7.6472 7.6472 10.1822 10.1822 11.7989 11.7989 11.8743 11.8743 12.1165 12.1165 k = 0.3202 0.6246 0.4383 ( 3868 PWs) bands (ev): -18.3133 -18.3133 -18.2576 -18.2576 -5.6933 -5.6933 -5.4333 -5.4333 -4.2100 -4.2100 -3.9909 -3.9909 -2.8502 -2.8502 -2.7433 -2.7433 -2.4367 -2.4367 -1.9627 -1.9627 1.7114 1.7114 1.7180 1.7180 2.0081 2.0081 2.0859 2.0859 2.1761 2.1761 4.7475 4.7475 6.5083 6.5083 6.9082 6.9082 7.0983 7.0983 7.2949 7.2949 7.6236 7.6236 10.1489 10.1489 11.8113 11.8113 11.9882 11.9882 12.1823 12.1823 k = 0.3138 0.6389 0.4539 ( 3872 PWs) bands (ev): -18.3086 -18.3086 -18.2598 -18.2598 -5.7039 -5.7039 -5.4492 -5.4492 -4.2056 -4.2056 -3.9991 -3.9991 -2.8423 -2.8423 -2.7458 -2.7458 -2.4241 -2.4241 -1.9501 -1.9501 1.7112 1.7112 1.7170 1.7170 2.0073 2.0073 2.0862 2.0862 2.1795 2.1795 4.7676 4.7676 6.4609 6.4609 6.8932 6.8932 7.0648 7.0648 7.2663 7.2663 7.6023 7.6023 10.1174 10.1174 11.8213 11.8213 12.1008 12.1008 12.2501 12.2501 k = 0.3074 0.6531 0.4696 ( 3880 PWs) bands (ev): -18.3040 -18.3040 -18.2621 -18.2621 -5.7132 -5.7132 -5.4643 -5.4643 -4.2011 -4.2011 -4.0071 -4.0071 -2.8354 -2.8354 -2.7483 -2.7483 -2.4116 -2.4116 -1.9389 -1.9389 1.7111 1.7111 1.7161 1.7161 2.0065 2.0065 2.0865 2.0865 2.1827 2.1827 4.7885 4.7885 6.4162 6.4162 6.8795 6.8795 7.0334 7.0334 7.2396 7.2396 7.5834 7.5834 10.0876 10.0876 11.8309 11.8309 12.2089 12.2089 12.3200 12.3200 k = 0.3010 0.6674 0.4852 ( 3888 PWs) bands (ev): -18.2993 -18.2993 -18.2646 -18.2646 -5.7211 -5.7211 -5.4785 -5.4785 -4.1965 -4.1965 -4.0150 -4.0150 -2.8303 -2.8303 -2.7500 -2.7500 -2.3994 -2.3994 -1.9292 -1.9292 1.7109 1.7109 1.7153 1.7153 2.0059 2.0059 2.0868 2.0868 2.1856 2.1856 4.8102 4.8102 6.3743 6.3743 6.8674 6.8674 7.0040 7.0040 7.2149 7.2149 7.5670 7.5670 10.0595 10.0595 11.8402 11.8402 12.3109 12.3109 12.3916 12.3916 k = 0.2945 0.6817 0.5009 ( 3890 PWs) bands (ev): -18.2948 -18.2948 -18.2673 -18.2673 -5.7276 -5.7276 -5.4917 -5.4917 -4.1920 -4.1920 -4.0226 -4.0226 -2.8276 -2.8276 -2.7503 -2.7503 -2.3875 -2.3875 -1.9209 -1.9209 1.7108 1.7108 1.7146 1.7146 2.0053 2.0053 2.0870 2.0870 2.1880 2.1880 4.8326 4.8326 6.3355 6.3355 6.8568 6.8568 6.9770 6.9770 7.1922 7.1922 7.5531 7.5531 10.0331 10.0331 11.8494 11.8494 12.4055 12.4055 12.4649 12.4649 k = 0.2881 0.6959 0.5165 ( 3890 PWs) bands (ev): -18.2903 -18.2903 -18.2701 -18.2701 -5.7325 -5.7325 -5.5039 -5.5039 -4.1878 -4.1878 -4.0299 -4.0299 -2.8278 -2.8278 -2.7484 -2.7484 -2.3762 -2.3762 -1.9141 -1.9141 1.7107 1.7107 1.7140 1.7140 2.0049 2.0049 2.0872 2.0872 2.1901 2.1901 4.8557 4.8557 6.2997 6.2997 6.8478 6.8478 6.9523 6.9523 7.1715 7.1715 7.5418 7.5418 10.0082 10.0082 11.8586 11.8586 12.4915 12.4915 12.5397 12.5397 k = 0.2817 0.7102 0.5322 ( 3886 PWs) bands (ev): -18.2858 -18.2858 -18.2731 -18.2731 -5.7360 -5.7360 -5.5148 -5.5148 -4.1839 -4.1839 -4.0366 -4.0366 -2.8310 -2.8310 -2.7444 -2.7444 -2.3655 -2.3655 -1.9088 -1.9088 1.7106 1.7106 1.7136 1.7136 2.0047 2.0047 2.0874 2.0874 2.1917 2.1917 4.8796 4.8796 6.2672 6.2672 6.8404 6.8404 6.9300 6.9300 7.1527 7.1527 7.5331 7.5331 9.9850 9.9850 11.8677 11.8677 12.5680 12.5680 12.6159 12.6159 k = 0.2753 0.7245 0.5478 ( 3886 PWs) bands (ev): -18.2815 -18.2815 -18.2763 -18.2763 -5.7380 -5.7380 -5.5245 -5.5245 -4.1806 -4.1806 -4.0426 -4.0426 -2.8368 -2.8368 -2.7387 -2.7387 -2.3556 -2.3556 -1.9049 -1.9049 1.7105 1.7105 1.7133 1.7133 2.0046 2.0046 2.0876 2.0876 2.1929 2.1929 4.9041 4.9041 6.2381 6.2381 6.8346 6.8346 6.9104 6.9104 7.1361 7.1361 7.5271 7.5271 9.9633 9.9633 11.8766 11.8766 12.6351 12.6351 12.6930 12.6930 k = 0.2753 0.7245 0.5478 ( 3886 PWs) bands (ev): -18.2815 -18.2815 -18.2763 -18.2763 -5.7380 -5.7380 -5.5245 -5.5245 -4.1806 -4.1806 -4.0426 -4.0426 -2.8368 -2.8368 -2.7387 -2.7387 -2.3556 -2.3556 -1.9049 -1.9049 1.7105 1.7105 1.7133 1.7133 2.0046 2.0046 2.0876 2.0876 2.1929 2.1929 4.9041 4.9041 6.2381 6.2381 6.8346 6.8346 6.9104 6.9104 7.1361 7.1361 7.5271 7.5271 9.9633 9.9633 11.8766 11.8766 12.6351 12.6351 12.6930 12.6930 k = 0.2541 0.7202 0.5526 ( 3881 PWs) bands (ev): -18.2809 -18.2809 -18.2765 -18.2765 -5.7379 -5.7379 -5.5277 -5.5277 -4.1798 -4.1798 -4.0443 -4.0443 -2.8386 -2.8386 -2.7370 -2.7370 -2.3525 -2.3525 -1.9044 -1.9044 1.7105 1.7105 1.7132 1.7132 2.0046 2.0046 2.0876 2.0876 2.1933 2.1933 4.9135 4.9135 6.2276 6.2276 6.8334 6.8334 6.9048 6.9048 7.1306 7.1306 7.5259 7.5259 9.9604 9.9604 11.8758 11.8758 12.6522 12.6522 12.7190 12.7190 k = 0.2329 0.7158 0.5573 ( 3886 PWs) bands (ev): -18.2816 -18.2816 -18.2755 -18.2755 -5.7368 -5.7368 -5.5318 -5.5318 -4.1790 -4.1790 -4.0457 -4.0457 -2.8398 -2.8398 -2.7360 -2.7360 -2.3491 -2.3491 -1.9047 -1.9047 1.7105 1.7105 1.7132 1.7132 2.0046 2.0046 2.0877 2.0877 2.1939 2.1939 4.9263 4.9263 6.2130 6.2130 6.8330 6.8330 6.8993 6.8993 7.1235 7.1235 7.5250 7.5250 9.9644 9.9644 11.8679 11.8679 12.6652 12.6652 12.7497 12.7497 k = 0.2118 0.7115 0.5620 ( 3878 PWs) bands (ev): -18.2828 -18.2828 -18.2740 -18.2740 -5.7348 -5.7348 -5.5366 -5.5366 -4.1782 -4.1782 -4.0469 -4.0469 -2.8403 -2.8403 -2.7356 -2.7356 -2.3455 -2.3455 -1.9058 -1.9058 1.7104 1.7104 1.7132 1.7132 2.0046 2.0046 2.0877 2.0877 2.1947 2.1947 4.9422 4.9422 6.1945 6.1945 6.8331 6.8331 6.8939 6.8939 7.1150 7.1150 7.5245 7.5245 9.9749 9.9749 11.8531 11.8531 12.6737 12.6737 12.7850 12.7850 k = 0.1906 0.7072 0.5668 ( 3875 PWs) bands (ev): -18.2841 -18.2841 -18.2725 -18.2725 -5.7319 -5.7319 -5.5422 -5.5422 -4.1775 -4.1775 -4.0479 -4.0479 -2.8401 -2.8401 -2.7358 -2.7358 -2.3417 -2.3417 -1.9077 -1.9077 1.7104 1.7104 1.7133 1.7133 2.0047 2.0047 2.0877 2.0877 2.1958 2.1958 4.9608 4.9608 6.1728 6.1728 6.8336 6.8336 6.8888 6.8888 7.1056 7.1056 7.5242 7.5242 9.9913 9.9913 11.8321 11.8321 12.6783 12.6783 12.8244 12.8244 k = 0.1694 0.7029 0.5715 ( 3872 PWs) bands (ev): -18.2853 -18.2853 -18.2711 -18.2711 -5.7283 -5.7283 -5.5484 -5.5484 -4.1768 -4.1768 -4.0488 -4.0488 -2.8393 -2.8393 -2.7367 -2.7367 -2.3379 -2.3379 -1.9100 -1.9100 1.7104 1.7104 1.7134 1.7134 2.0047 2.0047 2.0877 2.0877 2.1969 2.1969 4.9815 4.9815 6.1485 6.1485 6.8342 6.8342 6.8841 6.8841 7.0957 7.0957 7.5240 7.5240 10.0128 10.0128 11.8056 11.8056 12.6802 12.6802 12.8673 12.8673 k = 0.1482 0.6986 0.5763 ( 3872 PWs) bands (ev): -18.2864 -18.2864 -18.2698 -18.2698 -5.7240 -5.7240 -5.5550 -5.5550 -4.1761 -4.1761 -4.0494 -4.0494 -2.8379 -2.8379 -2.7380 -2.7380 -2.3342 -2.3342 -1.9127 -1.9127 1.7104 1.7104 1.7135 1.7135 2.0048 2.0048 2.0878 2.0878 2.1981 2.1981 5.0038 5.0038 6.1224 6.1224 6.8348 6.8348 6.8799 6.8799 7.0857 7.0857 7.5240 7.5240 10.0381 10.0381 11.7751 11.7751 12.6806 12.6806 12.9125 12.9125 k = 0.1271 0.6942 0.5810 ( 3872 PWs) bands (ev): -18.2874 -18.2874 -18.2687 -18.2687 -5.7193 -5.7193 -5.5619 -5.5619 -4.1755 -4.1755 -4.0499 -4.0499 -2.8361 -2.8361 -2.7397 -2.7397 -2.3307 -2.3307 -1.9156 -1.9156 1.7104 1.7104 1.7136 1.7136 2.0048 2.0048 2.0878 2.0878 2.1994 2.1994 5.0266 5.0266 6.0956 6.0956 6.8351 6.8351 6.8762 6.8762 7.0761 7.0761 7.5240 7.5240 10.0658 10.0658 11.7420 11.7420 12.6806 12.6806 12.9560 12.9560 k = 0.1059 0.6899 0.5858 ( 3873 PWs) bands (ev): -18.2882 -18.2882 -18.2677 -18.2677 -5.7144 -5.7144 -5.5687 -5.5687 -4.1750 -4.1750 -4.0503 -4.0503 -2.8340 -2.8340 -2.7417 -2.7417 -2.3274 -2.3274 -1.9186 -1.9186 1.7103 1.7103 1.7137 1.7137 2.0049 2.0049 2.0878 2.0878 2.2006 2.2006 5.0491 5.0491 6.0693 6.0693 6.8353 6.8353 6.8731 6.8731 7.0674 7.0674 7.5241 7.5241 10.0941 10.0941 11.7085 11.7085 12.6808 12.6808 12.9789 12.9789 k = 0.0847 0.6856 0.5905 ( 3872 PWs) bands (ev): -18.2889 -18.2889 -18.2669 -18.2669 -5.7095 -5.7095 -5.5753 -5.5753 -4.1745 -4.1745 -4.0506 -4.0506 -2.8318 -2.8318 -2.7437 -2.7437 -2.3246 -2.3246 -1.9213 -1.9213 1.7104 1.7104 1.7138 1.7138 2.0049 2.0049 2.0878 2.0878 2.2017 2.2017 5.0701 5.0701 6.0448 6.0448 6.8353 6.8353 6.8706 6.8706 7.0599 7.0599 7.5241 7.5241 10.1211 10.1211 11.6766 11.6766 12.6814 12.6814 12.9877 12.9877 k = 0.0635 0.6813 0.5952 ( 3872 PWs) bands (ev): -18.2894 -18.2894 -18.2662 -18.2662 -5.7049 -5.7049 -5.5811 -5.5811 -4.1742 -4.1742 -4.0508 -4.0508 -2.8297 -2.8297 -2.7457 -2.7457 -2.3222 -2.3222 -1.9236 -1.9236 1.7104 1.7104 1.7139 1.7139 2.0050 2.0050 2.0878 2.0878 2.2026 2.2026 5.0883 5.0883 6.0237 6.0237 6.8351 6.8351 6.8687 6.8687 7.0539 7.0539 7.5242 7.5242 10.1450 10.1450 11.6487 11.6487 12.6822 12.6822 12.9933 12.9933 k = 0.0424 0.6769 0.6000 ( 3870 PWs) bands (ev): -18.2898 -18.2898 -18.2658 -18.2658 -5.7012 -5.7012 -5.5858 -5.5858 -4.1739 -4.1739 -4.0509 -4.0509 -2.8280 -2.8280 -2.7472 -2.7472 -2.3204 -2.3204 -1.9254 -1.9254 1.7104 1.7104 1.7139 1.7139 2.0050 2.0050 2.0878 2.0878 2.2032 2.2032 5.1026 5.1026 6.0073 6.0073 6.8349 6.8349 6.8673 6.8673 7.0494 7.0494 7.5242 7.5242 10.1637 10.1637 11.6268 11.6268 12.6831 12.6831 12.9972 12.9972 k = 0.0212 0.6726 0.6047 ( 3872 PWs) bands (ev): -18.2901 -18.2901 -18.2655 -18.2655 -5.6987 -5.6987 -5.5889 -5.5889 -4.1738 -4.1738 -4.0510 -4.0510 -2.8269 -2.8269 -2.7483 -2.7483 -2.3194 -2.3194 -1.9265 -1.9265 1.7103 1.7103 1.7139 1.7139 2.0050 2.0050 2.0878 2.0878 2.2036 2.2036 5.1116 5.1116 5.9968 5.9968 6.8347 6.8347 6.8665 6.8665 7.0467 7.0467 7.5243 7.5243 10.1756 10.1756 11.6129 11.6129 12.6837 12.6837 12.9995 12.9995 k = 0.0000 0.6683 0.6095 ( 3872 PWs) bands (ev): -18.2901 -18.2901 -18.2654 -18.2654 -5.6978 -5.6978 -5.5899 -5.5899 -4.1737 -4.1737 -4.0510 -4.0510 -2.8265 -2.8265 -2.7487 -2.7487 -2.3190 -2.3190 -1.9269 -1.9269 1.7104 1.7104 1.7140 1.7140 2.0050 2.0050 2.0878 2.0878 2.2038 2.2038 5.1147 5.1147 5.9932 5.9932 6.8347 6.8347 6.8662 6.8662 7.0458 7.0458 7.5243 7.5243 10.1797 10.1797 11.6081 11.6081 12.6839 12.6839 13.0002 13.0002 k = 0.0000 0.6683 0.6095 ( 3872 PWs) bands (ev): -18.2901 -18.2901 -18.2654 -18.2654 -5.6978 -5.6978 -5.5899 -5.5899 -4.1737 -4.1737 -4.0510 -4.0510 -2.8265 -2.8265 -2.7487 -2.7487 -2.3190 -2.3190 -1.9269 -1.9269 1.7104 1.7104 1.7140 1.7140 2.0050 2.0050 2.0878 2.0878 2.2038 2.2038 5.1147 5.1147 5.9932 5.9932 6.8347 6.8347 6.8662 6.8662 7.0458 7.0458 7.5243 7.5243 10.1797 10.1797 11.6081 11.6081 12.6839 12.6839 13.0002 13.0002 k = 0.0066 0.6536 0.6255 ( 3876 PWs) bands (ev): -18.2901 -18.2901 -18.2653 -18.2653 -5.6972 -5.6972 -5.5895 -5.5895 -4.1742 -4.1742 -4.0509 -4.0509 -2.8277 -2.8277 -2.7489 -2.7489 -2.3201 -2.3201 -1.9282 -1.9282 1.7104 1.7104 1.7140 1.7140 2.0051 2.0051 2.0879 2.0879 2.2036 2.2036 5.1154 5.1154 5.9954 5.9954 6.8353 6.8353 6.8670 6.8670 7.0485 7.0485 7.5259 7.5259 10.1790 10.1790 11.6030 11.6030 12.6720 12.6720 12.9964 12.9964 k = 0.0132 0.6390 0.6415 ( 3884 PWs) bands (ev): -18.2899 -18.2899 -18.2652 -18.2652 -5.6955 -5.6955 -5.5880 -5.5880 -4.1758 -4.1758 -4.0508 -4.0508 -2.8312 -2.8312 -2.7496 -2.7496 -2.3233 -2.3233 -1.9322 -1.9322 1.7106 1.7106 1.7143 1.7143 2.0052 2.0052 2.0880 2.0880 2.2031 2.2031 5.1175 5.1175 6.0018 6.0018 6.8373 6.8373 6.8695 6.8695 7.0565 7.0565 7.5306 7.5306 10.1769 10.1769 11.5879 11.5879 12.6389 12.6389 12.9852 12.9852 k = 0.0197 0.6244 0.6576 ( 3878 PWs) bands (ev): -18.2896 -18.2896 -18.2648 -18.2648 -5.6925 -5.6925 -5.5856 -5.5856 -4.1784 -4.1784 -4.0506 -4.0506 -2.8370 -2.8370 -2.7508 -2.7508 -2.3285 -2.3285 -1.9387 -1.9387 1.7110 1.7110 1.7147 1.7147 2.0055 2.0055 2.0882 2.0882 2.2023 2.2023 5.1211 5.1211 6.0125 6.0125 6.8404 6.8404 6.8739 6.8739 7.0696 7.0696 7.5384 7.5384 10.1734 10.1734 11.5628 11.5628 12.5909 12.5909 12.9677 12.9677 k = 0.0263 0.6098 0.6736 ( 3874 PWs) bands (ev): -18.2891 -18.2891 -18.2644 -18.2644 -5.6884 -5.6884 -5.5822 -5.5822 -4.1819 -4.1819 -4.0504 -4.0504 -2.8449 -2.8449 -2.7526 -2.7526 -2.3359 -2.3359 -1.9478 -1.9478 1.7115 1.7115 1.7152 1.7152 2.0059 2.0059 2.0886 2.0886 2.2012 2.2012 5.1260 5.1260 6.0273 6.0273 6.8444 6.8444 6.8804 6.8804 7.0877 7.0877 7.5493 7.5493 10.1684 10.1684 11.5281 11.5281 12.5336 12.5336 12.9454 12.9454 k = 0.0329 0.5951 0.6897 ( 3870 PWs) bands (ev): -18.2886 -18.2886 -18.2639 -18.2639 -5.6831 -5.6831 -5.5779 -5.5779 -4.1864 -4.1864 -4.0501 -4.0501 -2.8547 -2.8547 -2.7551 -2.7551 -2.3453 -2.3453 -1.9595 -1.9595 1.7122 1.7122 1.7160 1.7160 2.0064 2.0064 2.0890 2.0890 2.1998 2.1998 5.1324 5.1324 6.0461 6.0461 6.8490 6.8490 6.8894 6.8894 7.1106 7.1106 7.5632 7.5632 10.1619 10.1619 11.4843 11.4843 12.4714 12.4714 12.9201 12.9201 k = 0.0395 0.5805 0.7057 ( 3868 PWs) bands (ev): -18.2879 -18.2879 -18.2632 -18.2632 -5.6767 -5.6767 -5.5727 -5.5727 -4.1918 -4.1918 -4.0498 -4.0498 -2.8662 -2.8662 -2.7584 -2.7584 -2.3567 -2.3567 -1.9735 -1.9735 1.7129 1.7129 1.7169 1.7169 2.0070 2.0070 2.0895 2.0895 2.1981 2.1981 5.1402 5.1402 6.0686 6.0686 6.8542 6.8542 6.9009 6.9009 7.1380 7.1380 7.5799 7.5799 10.1538 10.1538 11.4320 11.4320 12.4075 12.4075 12.8935 12.8935 k = 0.0461 0.5659 0.7217 ( 3872 PWs) bands (ev): -18.2871 -18.2871 -18.2624 -18.2624 -5.6692 -5.6692 -5.5666 -5.5666 -4.1980 -4.1980 -4.0496 -4.0496 -2.8793 -2.8793 -2.7624 -2.7624 -2.3699 -2.3699 -1.9899 -1.9899 1.7137 1.7137 1.7179 1.7179 2.0077 2.0077 2.0901 2.0901 2.1961 2.1961 5.1494 5.1494 6.0948 6.0948 6.8599 6.8599 6.9148 6.9148 7.1696 7.1696 7.5994 7.5994 10.1440 10.1440 11.3721 11.3721 12.3437 12.3437 12.8669 12.8669 k = 0.0526 0.5513 0.7378 ( 3870 PWs) bands (ev): -18.2862 -18.2862 -18.2615 -18.2615 -5.6606 -5.6606 -5.5596 -5.5596 -4.2049 -4.2049 -4.0494 -4.0494 -2.8937 -2.8937 -2.7672 -2.7672 -2.3850 -2.3850 -2.0085 -2.0085 1.7146 1.7146 1.7190 1.7190 2.0085 2.0085 2.0909 2.0909 2.1939 2.1939 5.1601 5.1601 6.1242 6.1242 6.8663 6.8663 6.9312 6.9312 7.2052 7.2052 7.6215 7.6215 10.1326 10.1326 11.3053 11.3053 12.2817 12.2817 12.8411 12.8411 k = 0.0592 0.5366 0.7538 ( 3864 PWs) bands (ev): -18.2852 -18.2852 -18.2605 -18.2605 -5.6510 -5.6510 -5.5519 -5.5519 -4.2126 -4.2126 -4.0493 -4.0493 -2.9094 -2.9094 -2.7728 -2.7728 -2.4018 -2.4018 -2.0293 -2.0293 1.7156 1.7156 1.7203 1.7203 2.0093 2.0093 2.0917 2.0917 2.1915 2.1915 5.1723 5.1723 6.1566 6.1566 6.8733 6.8733 6.9496 6.9496 7.2445 7.2445 7.6462 7.6462 10.1195 10.1195 11.2328 11.2328 12.2225 12.2225 12.8167 12.8167 k = 0.0658 0.5220 0.7699 ( 3866 PWs) bands (ev): -18.2841 -18.2841 -18.2595 -18.2595 -5.6404 -5.6404 -5.5433 -5.5433 -4.2208 -4.2208 -4.0492 -4.0492 -2.9262 -2.9262 -2.7790 -2.7790 -2.4201 -2.4201 -2.0520 -2.0520 1.7165 1.7165 1.7217 1.7217 2.0102 2.0102 2.0926 2.0926 2.1889 2.1889 5.1859 5.1859 6.1917 6.1917 6.8811 6.8811 6.9700 6.9700 7.2872 7.2872 7.6731 7.6731 10.1046 10.1046 11.1556 11.1556 12.1669 12.1669 12.7939 12.7939 k = 0.0724 0.5074 0.7859 ( 3868 PWs) bands (ev): -18.2829 -18.2829 -18.2583 -18.2583 -5.6289 -5.6289 -5.5341 -5.5341 -4.2296 -4.2296 -4.0492 -4.0492 -2.9440 -2.9440 -2.7860 -2.7860 -2.4400 -2.4400 -2.0766 -2.0766 1.7176 1.7176 1.7232 1.7232 2.0111 2.0111 2.0936 2.0936 2.1862 2.1862 5.2009 5.2009 6.2292 6.2292 6.8898 6.8898 6.9920 6.9920 7.3329 7.3329 7.7023 7.7023 10.0880 10.0880 11.0746 11.0746 12.1156 12.1156 12.7728 12.7728 k = 0.0789 0.4928 0.8019 ( 3868 PWs) bands (ev): -18.2816 -18.2816 -18.2571 -18.2571 -5.6165 -5.6165 -5.5241 -5.5241 -4.2388 -4.2388 -4.0493 -4.0493 -2.9625 -2.9625 -2.7936 -2.7936 -2.4611 -2.4611 -2.1028 -2.1028 1.7186 1.7186 1.7247 1.7247 2.0121 2.0121 2.0946 2.0946 2.1833 2.1833 5.2174 5.2174 6.2685 6.2685 6.8993 6.8993 7.0154 7.0154 7.3814 7.3814 7.7335 7.7335 10.0697 10.0697 10.9908 10.9908 12.0689 12.0689 12.7533 12.7533 k = 0.0855 0.4781 0.8180 ( 3872 PWs) bands (ev): -18.2803 -18.2803 -18.2557 -18.2557 -5.6033 -5.6033 -5.5136 -5.5136 -4.2485 -4.2485 -4.0494 -4.0494 -2.9818 -2.9818 -2.8018 -2.8018 -2.4834 -2.4834 -2.1306 -2.1306 1.7198 1.7198 1.7263 1.7263 2.0131 2.0131 2.0958 2.0958 2.1803 2.1803 5.2353 5.2353 6.3094 6.3094 6.9097 6.9097 7.0398 7.0398 7.4323 7.4323 7.7665 7.7665 10.0498 10.0498 10.9053 10.9053 12.0273 12.0273 12.7355 12.7355 k = 0.0921 0.4635 0.8340 ( 3870 PWs) bands (ev): -18.2789 -18.2789 -18.2544 -18.2544 -5.5893 -5.5893 -5.5025 -5.5025 -4.2584 -4.2584 -4.0495 -4.0495 -3.0016 -3.0016 -2.8105 -2.8105 -2.5066 -2.5066 -2.1597 -2.1597 1.7209 1.7209 1.7278 1.7278 2.0141 2.0141 2.0970 2.0970 2.1772 2.1772 5.2546 5.2546 6.3513 6.3513 6.9212 6.9212 7.0650 7.0650 7.4853 7.4853 7.8012 7.8012 10.0285 10.0285 10.8187 10.8187 11.9909 11.9909 12.7191 12.7191 k = 0.0987 0.4489 0.8500 ( 3870 PWs) bands (ev): -18.2775 -18.2775 -18.2529 -18.2529 -5.5747 -5.5747 -5.4909 -5.4909 -4.2686 -4.2686 -4.0496 -4.0496 -3.0220 -3.0220 -2.8199 -2.8199 -2.5306 -2.5306 -2.1899 -2.1899 1.7221 1.7221 1.7294 1.7294 2.0151 2.0151 2.0983 2.0983 2.1741 2.1741 5.2752 5.2752 6.3938 6.3938 6.9336 6.9336 7.0906 7.0906 7.5401 7.5401 7.8373 7.8373 10.0059 10.0059 10.7320 10.7320 11.9599 11.9599 12.7041 12.7041 k = 0.1053 0.4342 0.8661 ( 3874 PWs) bands (ev): -18.2760 -18.2760 -18.2515 -18.2515 -5.5595 -5.5595 -5.4789 -5.4789 -4.2788 -4.2788 -4.0497 -4.0497 -3.0426 -3.0426 -2.8298 -2.8298 -2.5551 -2.5551 -2.2210 -2.2210 1.7232 1.7232 1.7309 1.7309 2.0161 2.0161 2.0996 2.0996 2.1710 2.1710 5.2972 5.2972 6.4364 6.4364 6.9471 6.9471 7.1164 7.1164 7.5961 7.5961 7.8747 7.8747 9.9822 9.9822 10.6459 10.6459 11.9343 11.9343 12.6904 12.6904 k = 0.1118 0.4196 0.8821 ( 3874 PWs) bands (ev): -18.2745 -18.2745 -18.2500 -18.2500 -5.5437 -5.5437 -5.4666 -5.4666 -4.2891 -4.2891 -4.0497 -4.0497 -3.0635 -3.0635 -2.8404 -2.8404 -2.5798 -2.5798 -2.2529 -2.2529 1.7244 1.7244 1.7324 1.7324 2.0171 2.0171 2.1010 2.1010 2.1678 2.1678 5.3203 5.3203 6.4787 6.4787 6.9616 6.9616 7.1419 7.1419 7.6531 7.6531 7.9132 7.9132 9.9577 9.9577 10.5610 10.5610 11.9140 11.9140 12.6779 12.6779 k = 0.1184 0.4050 0.8982 ( 3866 PWs) bands (ev): -18.2729 -18.2729 -18.2485 -18.2485 -5.5276 -5.5276 -5.4540 -5.4540 -4.2993 -4.2993 -4.0496 -4.0496 -3.0845 -3.0845 -2.8518 -2.8518 -2.6045 -2.6045 -2.2852 -2.2852 1.7256 1.7256 1.7338 1.7338 2.0180 2.0180 2.1025 2.1025 2.1647 2.1647 5.3446 5.3446 6.5202 6.5202 6.9772 6.9772 7.1669 7.1669 7.7107 7.7107 7.9527 7.9527 9.9327 9.9327 10.4779 10.4779 11.8989 11.8989 12.6665 12.6665 k = 0.1250 0.3904 0.9142 ( 3866 PWs) bands (ev): -18.2714 -18.2714 -18.2469 -18.2469 -5.5113 -5.5113 -5.4413 -5.4413 -4.3093 -4.3093 -4.0494 -4.0494 -3.1055 -3.1055 -2.8641 -2.8641 -2.6287 -2.6287 -2.3178 -2.3178 1.7267 1.7267 1.7352 1.7352 2.0190 2.0190 2.1039 2.1039 2.1616 2.1616 5.3700 5.3700 6.5603 6.5603 6.9939 6.9939 7.1911 7.1911 7.7683 7.7683 7.9928 7.9928 9.9076 9.9076 10.3971 10.3971 11.8888 11.8888 12.6564 12.6564 k = 0.1316 0.3757 0.9302 ( 3870 PWs) bands (ev): -18.2698 -18.2698 -18.2454 -18.2454 -5.4947 -5.4947 -5.4285 -5.4285 -4.3189 -4.3189 -4.0490 -4.0490 -3.1264 -3.1264 -2.8775 -2.8775 -2.6522 -2.6522 -2.3504 -2.3504 1.7279 1.7279 1.7365 1.7365 2.0199 2.0199 2.1054 2.1054 2.1586 2.1586 5.3963 5.3963 6.5988 6.5988 7.0115 7.0115 7.2140 7.2140 7.8255 7.8255 8.0334 8.0334 9.8825 9.8825 10.3192 10.3192 11.8835 11.8835 12.6476 12.6476 k = 0.1382 0.3611 0.9463 ( 3870 PWs) bands (ev): -18.2683 -18.2683 -18.2439 -18.2439 -5.4781 -5.4781 -5.4156 -5.4156 -4.3282 -4.3282 -4.0484 -4.0484 -3.1470 -3.1470 -2.8922 -2.8922 -2.6745 -2.6745 -2.3828 -2.3828 1.7290 1.7290 1.7378 1.7378 2.0208 2.0208 2.1069 2.1069 2.1557 2.1557 5.4235 5.4235 6.6353 6.6353 7.0301 7.0301 7.2356 7.2356 7.8820 7.8820 8.0743 8.0743 9.8578 9.8578 10.2445 10.2445 11.8829 11.8829 12.6401 12.6401 k = 0.1447 0.3465 0.9623 ( 3872 PWs) bands (ev): -18.2667 -18.2667 -18.2424 -18.2424 -5.4617 -5.4617 -5.4029 -5.4029 -4.3369 -4.3369 -4.0476 -4.0476 -3.1672 -3.1672 -2.9084 -2.9084 -2.6952 -2.6952 -2.4148 -2.4148 1.7301 1.7301 1.7389 1.7389 2.0216 2.0216 2.1083 2.1083 2.1529 2.1529 5.4513 5.4513 6.6693 6.6693 7.0494 7.0494 7.2555 7.2555 7.9373 7.9373 8.1154 8.1154 9.8337 9.8337 10.1736 10.1736 11.8866 11.8866 12.6340 12.6340 k = 0.1513 0.3319 0.9784 ( 3868 PWs) bands (ev): -18.2652 -18.2652 -18.2409 -18.2409 -5.4454 -5.4454 -5.3903 -5.3903 -4.3451 -4.3451 -4.0466 -4.0466 -3.1869 -3.1869 -2.9263 -2.9263 -2.7140 -2.7140 -2.4461 -2.4461 1.7312 1.7312 1.7400 1.7400 2.0224 2.0224 2.1098 2.1098 2.1502 2.1502 5.4797 5.4797 6.7009 6.7009 7.0693 7.0693 7.2735 7.2735 7.9909 7.9909 8.1563 8.1563 9.8107 9.8107 10.1066 10.1066 11.8943 11.8943 12.6296 12.6296 k = 0.1579 0.3172 0.9944 ( 3868 PWs) bands (ev): -18.2638 -18.2638 -18.2394 -18.2394 -5.4295 -5.4295 -5.3779 -5.3779 -4.3525 -4.3525 -4.0454 -4.0454 -3.2059 -3.2059 -2.9461 -2.9461 -2.7307 -2.7307 -2.4764 -2.4764 1.7322 1.7322 1.7410 1.7410 2.0232 2.0232 2.1112 2.1112 2.1476 2.1476 5.5083 5.5083 6.7298 6.7298 7.0894 7.0894 7.2895 7.2895 8.0425 8.0425 8.1970 8.1970 9.7887 9.7887 10.0440 10.0440 11.9058 11.9058 12.6268 12.6268 k = 0.1645 0.3026 1.0104 ( 3860 PWs) bands (ev): -18.2624 -18.2624 -18.2381 -18.2381 -5.4142 -5.4142 -5.3659 -5.3659 -4.3591 -4.3591 -4.0441 -4.0441 -3.2239 -3.2239 -2.9676 -2.9676 -2.7450 -2.7450 -2.5057 -2.5057 1.7332 1.7332 1.7420 1.7420 2.0239 2.0239 2.1126 2.1126 2.1451 2.1451 5.5370 5.5370 6.7561 6.7561 7.1093 7.1093 7.3035 7.3035 8.0915 8.0915 8.2371 8.2371 9.7682 9.7682 9.9859 9.9859 11.9208 11.9208 12.6259 12.6259 k = 0.1711 0.2880 1.0265 ( 3862 PWs) bands (ev): -18.2610 -18.2610 -18.2367 -18.2367 -5.3995 -5.3995 -5.3544 -5.3544 -4.3649 -4.3649 -4.0425 -4.0425 -3.2408 -3.2408 -2.9907 -2.9907 -2.7571 -2.7571 -2.5337 -2.5337 1.7341 1.7341 1.7428 1.7428 2.0245 2.0245 2.1139 2.1139 2.1428 2.1428 5.5656 5.5656 6.7798 6.7798 7.1287 7.1287 7.3154 7.3154 8.1377 8.1377 8.2764 8.2764 9.7491 9.7491 9.9325 9.9325 11.9389 11.9389 12.6269 12.6269 k = 0.1776 0.2733 1.0425 ( 3858 PWs) bands (ev): -18.2597 -18.2597 -18.2355 -18.2355 -5.3855 -5.3855 -5.3433 -5.3433 -4.3698 -4.3698 -4.0409 -4.0409 -3.2562 -3.2562 -3.0152 -3.0152 -2.7671 -2.7671 -2.5602 -2.5602 1.7349 1.7349 1.7436 1.7436 2.0251 2.0251 2.1152 2.1152 2.1407 2.1407 5.5938 5.5938 6.8010 6.8010 7.1471 7.1471 7.3253 7.3253 8.1808 8.1808 8.3145 8.3145 9.7317 9.7317 9.8839 9.8839 11.9598 11.9598 12.6300 12.6300 k = 0.1842 0.2587 1.0585 ( 3854 PWs) bands (ev): -18.2585 -18.2585 -18.2343 -18.2343 -5.3725 -5.3725 -5.3328 -5.3328 -4.3738 -4.3738 -4.0392 -4.0392 -3.2701 -3.2701 -3.0406 -3.0406 -2.7750 -2.7750 -2.5852 -2.5852 1.7357 1.7357 1.7443 1.7443 2.0257 2.0257 2.1164 2.1164 2.1387 2.1387 5.6213 5.6213 6.8198 6.8198 7.1640 7.1640 7.3335 7.3335 8.2206 8.2206 8.3511 8.3511 9.7159 9.7159 9.8401 9.8401 11.9832 11.9832 12.6354 12.6354 k = 0.1908 0.2441 1.0746 ( 3860 PWs) bands (ev): -18.2574 -18.2574 -18.2332 -18.2332 -5.3605 -5.3605 -5.3231 -5.3231 -4.3770 -4.3770 -4.0375 -4.0375 -3.2820 -3.2820 -3.0667 -3.0667 -2.7812 -2.7812 -2.6084 -2.6084 1.7365 1.7365 1.7449 1.7449 2.0262 2.0262 2.1175 2.1175 2.1369 2.1369 5.6477 5.6477 6.8364 6.8364 7.1791 7.1791 7.3402 7.3402 8.2569 8.2569 8.3858 8.3858 9.7018 9.7018 9.8012 9.8012 12.0086 12.0086 12.6430 12.6430 k = 0.1974 0.2295 1.0906 ( 3860 PWs) bands (ev): -18.2564 -18.2564 -18.2322 -18.2322 -5.3495 -5.3495 -5.3140 -5.3140 -4.3793 -4.3793 -4.0360 -4.0360 -3.2917 -3.2917 -3.0929 -3.0929 -2.7858 -2.7858 -2.6298 -2.6298 1.7371 1.7371 1.7454 1.7454 2.0266 2.0266 2.1185 2.1185 2.1353 2.1353 5.6728 5.6728 6.8509 6.8509 7.1921 7.1921 7.3457 7.3457 8.2896 8.2896 8.4181 8.4181 9.6894 9.6894 9.7670 9.7670 12.0356 12.0356 12.6529 12.6529 k = 0.2039 0.2148 1.1067 ( 3862 PWs) bands (ev): -18.2555 -18.2555 -18.2313 -18.2313 -5.3398 -5.3398 -5.3058 -5.3058 -4.3808 -4.3808 -4.0346 -4.0346 -3.2990 -3.2990 -3.1191 -3.1191 -2.7890 -2.7890 -2.6493 -2.6493 1.7377 1.7377 1.7459 1.7459 2.0270 2.0270 2.1194 2.1194 2.1338 2.1338 5.6961 5.6961 6.8635 6.8635 7.2028 7.2028 7.3503 7.3503 8.3186 8.3186 8.4477 8.4477 9.6786 9.6786 9.7376 9.7376 12.0637 12.0637 12.6650 12.6650 k = 0.2105 0.2002 1.1227 ( 3862 PWs) bands (ev): -18.2547 -18.2547 -18.2305 -18.2305 -5.3313 -5.3313 -5.2985 -5.2985 -4.3818 -4.3818 -4.0333 -4.0333 -3.3037 -3.3037 -3.1447 -3.1447 -2.7909 -2.7909 -2.6668 -2.6668 1.7383 1.7383 1.7463 1.7463 2.0274 2.0274 2.1202 2.1202 2.1325 2.1325 5.7173 5.7173 6.8742 6.8742 7.2111 7.2111 7.3543 7.3543 8.3439 8.3439 8.4742 8.4742 9.6693 9.6693 9.7127 9.7127 12.0920 12.0920 12.6792 12.6792 k = 0.2171 0.1856 1.1387 ( 3866 PWs) bands (ev): -18.2540 -18.2540 -18.2298 -18.2298 -5.3240 -5.3240 -5.2923 -5.2923 -4.3822 -4.3822 -4.0324 -4.0324 -3.3054 -3.3054 -3.1695 -3.1695 -2.7917 -2.7917 -2.6823 -2.6823 1.7387 1.7387 1.7466 1.7466 2.0277 2.0277 2.1208 2.1208 2.1315 2.1315 5.7360 5.7360 6.8832 6.8832 7.2172 7.2172 7.3579 7.3579 8.3654 8.3654 8.4971 8.4971 9.6615 9.6615 9.6923 9.6923 12.1199 12.1199 12.6952 12.6952 k = 0.2237 0.1710 1.1548 ( 3864 PWs) bands (ev): -18.2534 -18.2534 -18.2293 -18.2293 -5.3181 -5.3181 -5.2870 -5.2870 -4.3823 -4.3823 -4.0316 -4.0316 -3.3042 -3.3042 -3.1931 -3.1931 -2.7917 -2.7917 -2.6956 -2.6956 1.7391 1.7391 1.7469 1.7469 2.0279 2.0279 2.1214 2.1214 2.1306 2.1306 5.7519 5.7519 6.8905 6.8905 7.2213 7.2213 7.3609 7.3609 8.3831 8.3831 8.5163 8.5163 9.6547 9.6547 9.6763 9.6763 12.1461 12.1461 12.7122 12.7122 k = 0.2303 0.1563 1.1708 ( 3868 PWs) bands (ev): -18.2530 -18.2530 -18.2288 -18.2288 -5.3134 -5.3134 -5.2829 -5.2829 -4.3821 -4.3821 -4.0311 -4.0311 -3.3000 -3.3000 -3.2152 -3.2152 -2.7910 -2.7910 -2.7064 -2.7064 1.7394 1.7394 1.7471 1.7471 2.0281 2.0281 2.1218 2.1218 2.1299 2.1299 5.7647 5.7647 6.8961 6.8961 7.2239 7.2239 7.3635 7.3635 8.3969 8.3969 8.5315 8.5315 9.6488 9.6488 9.6648 9.6648 12.1692 12.1692 12.7293 12.7293 k = 0.2368 0.1417 1.1869 ( 3872 PWs) bands (ev): -18.2527 -18.2527 -18.2285 -18.2285 -5.3101 -5.3101 -5.2800 -5.2800 -4.3819 -4.3819 -4.0307 -4.0307 -3.2928 -3.2928 -3.2354 -3.2354 -2.7901 -2.7901 -2.7147 -2.7147 1.7396 1.7396 1.7472 1.7472 2.0282 2.0282 2.1221 2.1221 2.1295 2.1295 5.7740 5.7740 6.9001 6.9001 7.2253 7.2253 7.3654 7.3654 8.4067 8.4067 8.5424 8.5424 9.6438 9.6438 9.6576 9.6576 12.1876 12.1876 12.7445 12.7445 k = 0.2434 0.1271 1.2029 ( 3874 PWs) bands (ev): -18.2525 -18.2525 -18.2283 -18.2283 -5.3081 -5.3081 -5.2782 -5.2782 -4.3817 -4.3817 -4.0306 -4.0306 -3.2826 -3.2826 -3.2534 -3.2534 -2.7893 -2.7893 -2.7198 -2.7198 1.7397 1.7397 1.7473 1.7473 2.0283 2.0283 2.1223 2.1223 2.1292 2.1292 5.7797 5.7797 6.9024 6.9024 7.2260 7.2260 7.3667 7.3667 8.4127 8.4127 8.5491 8.5491 9.6403 9.6403 9.6539 9.6539 12.1996 12.1996 12.7545 12.7545 k = 0.2500 0.1124 1.2189 ( 3876 PWs) bands (ev): -18.2524 -18.2524 -18.2283 -18.2283 -5.3074 -5.3074 -5.2776 -5.2776 -4.3816 -4.3816 -4.0305 -4.0305 -3.2718 -3.2718 -3.2668 -3.2668 -2.7889 -2.7889 -2.7216 -2.7216 1.7397 1.7397 1.7473 1.7473 2.0283 2.0283 2.1223 2.1223 2.1291 2.1291 5.7816 5.7816 6.9032 6.9032 7.2263 7.2263 7.3671 7.3671 8.4147 8.4147 8.5513 8.5513 9.6390 9.6390 9.6527 9.6527 12.2038 12.2038 12.7559 12.7559 k = 0.2500 0.1124 1.2189 ( 3876 PWs) bands (ev): -18.2524 -18.2524 -18.2283 -18.2283 -5.3074 -5.3074 -5.2776 -5.2776 -4.3816 -4.3816 -4.0305 -4.0305 -3.2718 -3.2718 -3.2668 -3.2668 -2.7889 -2.7889 -2.7216 -2.7216 1.7397 1.7397 1.7473 1.7473 2.0283 2.0283 2.1223 2.1223 2.1291 2.1291 5.7816 5.7816 6.9032 6.9032 7.2263 7.2263 7.3671 7.3671 8.4147 8.4147 8.5513 8.5513 9.6390 9.6390 9.6527 9.6527 12.2038 12.2038 12.7559 12.7559 k = 0.2679 0.1205 1.2101 ( 3878 PWs) bands (ev): -18.2524 -18.2524 -18.2283 -18.2283 -5.3083 -5.3083 -5.2769 -5.2769 -4.3816 -4.3816 -4.0301 -4.0301 -3.2756 -3.2756 -3.2631 -3.2631 -2.7958 -2.7958 -2.7143 -2.7143 1.7393 1.7393 1.7477 1.7477 2.0283 2.0283 2.1212 2.1212 2.1301 2.1301 5.7805 5.7805 6.9046 6.9046 7.2241 7.2241 7.3700 7.3700 8.4134 8.4134 8.5513 8.5513 9.5755 9.5755 9.7206 9.7206 12.1931 12.1931 12.6258 12.6258 k = 0.2857 0.1285 1.2013 ( 3878 PWs) bands (ev): -18.2524 -18.2524 -18.2283 -18.2283 -5.3108 -5.3108 -5.2750 -5.2750 -4.3814 -4.3814 -4.0291 -4.0291 -3.2813 -3.2813 -3.2574 -3.2574 -2.8112 -2.8112 -2.6980 -2.6980 1.7382 1.7382 1.7485 1.7485 2.0282 2.0282 2.1189 2.1189 2.1322 2.1322 5.7771 5.7771 6.9088 6.9088 7.2182 7.2182 7.3784 7.3784 8.4099 8.4099 8.5512 8.5512 9.5100 9.5100 9.7992 9.7992 12.1632 12.1632 12.4935 12.4935 k = 0.3036 0.1365 1.1925 ( 3866 PWs) bands (ev): -18.2525 -18.2525 -18.2284 -18.2284 -5.3142 -5.3142 -5.2726 -5.2726 -4.3813 -4.3813 -4.0275 -4.0275 -3.2871 -3.2871 -3.2515 -3.2515 -2.8290 -2.8290 -2.6785 -2.6785 1.7367 1.7367 1.7496 1.7496 2.0281 2.0281 2.1163 2.1163 2.1346 2.1346 5.7714 5.7714 6.9154 6.9154 7.2097 7.2097 7.3909 7.3909 8.4043 8.4043 8.5507 8.5507 9.4490 9.4490 9.8820 9.8820 12.1183 12.1183 12.3641 12.3641 k = 0.3214 0.1446 1.1837 ( 3862 PWs) bands (ev): -18.2525 -18.2525 -18.2285 -18.2285 -5.3182 -5.3182 -5.2700 -5.2700 -4.3811 -4.3811 -4.0253 -4.0253 -3.2931 -3.2931 -3.2452 -3.2452 -2.8470 -2.8470 -2.6583 -2.6583 1.7350 1.7350 1.7507 1.7507 2.0280 2.0280 2.1137 2.1137 2.1369 2.1369 5.7637 5.7637 6.9242 6.9242 7.1997 7.1997 7.4062 7.4062 8.3970 8.3970 8.5496 8.5496 9.3929 9.3929 9.9687 9.9687 12.0627 12.0627 12.2390 12.2390 k = 0.3393 0.1526 1.1749 ( 3864 PWs) bands (ev): -18.2525 -18.2525 -18.2287 -18.2287 -5.3225 -5.3225 -5.2676 -5.2676 -4.3810 -4.3810 -4.0226 -4.0226 -3.2990 -3.2990 -3.2385 -3.2385 -2.8642 -2.8642 -2.6385 -2.6385 1.7333 1.7333 1.7518 1.7518 2.0278 2.0278 2.1111 2.1111 2.1391 2.1391 5.7542 5.7542 6.9346 6.9346 7.1892 7.1892 7.4232 7.4232 8.3883 8.3883 8.5477 8.5477 9.3418 9.3418 10.0592 10.0592 11.9972 11.9972 12.1222 12.1222 k = 0.3571 0.1606 1.1661 ( 3863 PWs) bands (ev): -18.2525 -18.2525 -18.2289 -18.2289 -5.3269 -5.3269 -5.2654 -5.2654 -4.3810 -4.3810 -4.0197 -4.0197 -3.3046 -3.3046 -3.2315 -3.2315 -2.8800 -2.8800 -2.6196 -2.6196 1.7315 1.7315 1.7527 1.7527 2.0276 2.0276 2.1086 2.1086 2.1411 2.1411 5.7432 5.7432 6.9460 6.9460 7.1788 7.1788 7.4410 7.4410 8.3786 8.3786 8.5449 8.5449 9.2959 9.2959 10.1533 10.1533 11.9166 11.9166 12.0228 12.0228 k = 0.3750 0.1687 1.1573 ( 3864 PWs) bands (ev): -18.2525 -18.2525 -18.2292 -18.2292 -5.3313 -5.3313 -5.2636 -5.2636 -4.3810 -4.3810 -4.0167 -4.0167 -3.3099 -3.3099 -3.2240 -3.2240 -2.8941 -2.8941 -2.6020 -2.6020 1.7299 1.7299 1.7536 1.7536 2.0274 2.0274 2.1064 2.1064 2.1429 2.1429 5.7310 5.7310 6.9578 6.9578 7.1689 7.1689 7.4588 7.4588 8.3682 8.3682 8.5409 8.5409 9.2554 9.2554 10.2507 10.2507 11.8166 11.8166 11.9477 11.9477 k = 0.3929 0.1767 1.1485 ( 3860 PWs) bands (ev): -18.2524 -18.2524 -18.2295 -18.2295 -5.3355 -5.3355 -5.2622 -5.2622 -4.3812 -4.3812 -4.0137 -4.0137 -3.3146 -3.3146 -3.2159 -3.2159 -2.9063 -2.9063 -2.5861 -2.5861 1.7284 1.7284 1.7544 1.7544 2.0272 2.0272 2.1044 2.1044 2.1445 2.1445 5.7180 5.7180 6.9692 6.9692 7.1598 7.1598 7.4761 7.4761 8.3575 8.3575 8.5358 8.5358 9.2205 9.2205 10.3510 10.3510 11.7066 11.7066 11.8901 11.8901 k = 0.4107 0.1847 1.1397 ( 3862 PWs) bands (ev): -18.2524 -18.2524 -18.2299 -18.2299 -5.3395 -5.3395 -5.2614 -5.2614 -4.3815 -4.3815 -4.0110 -4.0110 -3.3186 -3.3186 -3.2073 -3.2073 -2.9166 -2.9166 -2.5720 -2.5720 1.7270 1.7270 1.7550 1.7550 2.0270 2.0270 2.1027 2.1027 2.1458 2.1458 5.7046 5.7046 6.9797 6.9797 7.1515 7.1515 7.4923 7.4923 8.3469 8.3469 8.5295 8.5295 9.1913 9.1913 10.4538 10.4538 11.5948 11.5948 11.8436 11.8436 k = 0.4286 0.1928 1.1309 ( 3860 PWs) bands (ev): -18.2523 -18.2523 -18.2303 -18.2303 -5.3432 -5.3432 -5.2612 -5.2612 -4.3820 -4.3820 -4.0087 -4.0087 -3.3217 -3.3217 -3.1980 -3.1980 -2.9247 -2.9247 -2.5600 -2.5600 1.7258 1.7258 1.7555 1.7555 2.0268 2.0268 2.1013 2.1013 2.1469 2.1469 5.6911 5.6911 6.9887 6.9887 7.1441 7.1441 7.5067 7.5067 8.3368 8.3368 8.5220 8.5220 9.1677 9.1677 10.5583 10.5583 11.4849 11.4849 11.8063 11.8063 k = 0.4464 0.2008 1.1221 ( 3859 PWs) bands (ev): -18.2522 -18.2522 -18.2308 -18.2308 -5.3467 -5.3467 -5.2616 -5.2616 -4.3826 -4.3826 -4.0070 -4.0070 -3.3237 -3.3237 -3.1880 -3.1880 -2.9307 -2.9307 -2.5501 -2.5501 1.7249 1.7249 1.7559 1.7559 2.0267 2.0267 2.1002 2.1002 2.1477 2.1477 5.6778 5.6778 6.9957 6.9957 7.1375 7.1375 7.5187 7.5187 8.3277 8.3277 8.5133 8.5133 9.1500 9.1500 10.6628 10.6628 11.3796 11.3796 11.7783 11.7783 k = 0.4643 0.2088 1.1133 ( 3860 PWs) bands (ev): -18.2521 -18.2521 -18.2314 -18.2314 -5.3497 -5.3497 -5.2626 -5.2626 -4.3833 -4.3833 -4.0060 -4.0060 -3.3247 -3.3247 -3.1773 -3.1773 -2.9345 -2.9345 -2.5426 -2.5426 1.7243 1.7243 1.7561 1.7561 2.0266 2.0266 2.0995 2.0995 2.1483 2.1483 5.6649 5.6649 7.0007 7.0007 7.1317 7.1317 7.5280 7.5280 8.3198 8.3198 8.5036 8.5036 9.1382 9.1382 10.7637 10.7637 11.2825 11.2825 11.7597 11.7597 k = 0.4821 0.2169 1.1044 ( 3858 PWs) bands (ev): -18.2520 -18.2520 -18.2320 -18.2320 -5.3524 -5.3524 -5.2643 -5.2643 -4.3842 -4.3842 -4.0057 -4.0057 -3.3246 -3.3246 -3.1660 -3.1660 -2.9361 -2.9361 -2.5373 -2.5373 1.7239 1.7239 1.7562 1.7562 2.0265 2.0265 2.0992 2.0992 2.1487 2.1487 5.6527 5.6527 7.0033 7.0033 7.1265 7.1265 7.5341 7.5341 8.3134 8.3134 8.4929 8.4929 9.1323 9.1323 10.8502 10.8502 11.2044 11.2044 11.7510 11.7510 k = 0.5000 0.2249 1.0956 ( 3858 PWs) bands (ev): -18.2519 -18.2519 -18.2326 -18.2326 -5.3547 -5.3547 -5.2667 -5.2667 -4.3851 -4.3851 -4.0062 -4.0062 -3.3233 -3.3233 -3.1541 -3.1541 -2.9353 -2.9353 -2.5344 -2.5344 1.7238 1.7238 1.7562 1.7562 2.0265 2.0265 2.0992 2.0992 2.1488 2.1488 5.6414 5.6414 7.0035 7.0035 7.1216 7.1216 7.5367 7.5367 8.3086 8.3086 8.4814 8.4814 9.1323 9.1323 10.8901 10.8901 11.1769 11.1769 11.7527 11.7527 k = 0.5000 0.2249 1.0956 ( 3858 PWs) bands (ev): -18.2519 -18.2519 -18.2326 -18.2326 -5.3547 -5.3547 -5.2667 -5.2667 -4.3851 -4.3851 -4.0062 -4.0062 -3.3233 -3.3233 -3.1541 -3.1541 -2.9353 -2.9353 -2.5344 -2.5344 1.7238 1.7238 1.7562 1.7562 2.0265 2.0265 2.0992 2.0992 2.1488 2.1488 5.6414 5.6414 7.0035 7.0035 7.1216 7.1216 7.5367 7.5367 8.3086 8.3086 8.4814 8.4814 9.1323 9.1323 10.8901 10.8901 11.1769 11.1769 11.7527 11.7527 k = 0.5000 0.2249 1.0733 ( 3854 PWs) bands (ev): -18.2517 -18.2517 -18.2342 -18.2342 -5.3602 -5.3602 -5.2741 -5.2741 -4.3876 -4.3876 -4.0083 -4.0083 -3.3176 -3.3176 -3.1226 -3.1226 -2.9295 -2.9295 -2.5294 -2.5294 1.7239 1.7239 1.7559 1.7559 2.0264 2.0264 2.0998 2.0998 2.1488 2.1488 5.6119 5.6119 7.0007 7.0007 7.1091 7.1091 7.5389 7.5389 8.2956 8.2956 8.4510 8.4510 9.1408 9.1408 10.8950 10.8950 11.2120 11.2120 11.7718 11.7718 k = 0.5000 0.2249 1.0509 ( 3864 PWs) bands (ev): -18.2515 -18.2515 -18.2362 -18.2362 -5.3666 -5.3666 -5.2822 -5.2822 -4.3900 -4.3900 -4.0106 -4.0106 -3.3093 -3.3093 -3.0898 -3.0898 -2.9225 -2.9225 -2.5235 -2.5235 1.7239 1.7239 1.7556 1.7556 2.0263 2.0263 2.1004 2.1004 2.1488 2.1488 5.5789 5.5789 6.9968 6.9968 7.0949 7.0949 7.5415 7.5415 8.2763 8.2763 8.4214 8.4214 9.1509 9.1509 10.9014 10.9014 11.2527 11.2527 11.7939 11.7939 k = 0.5000 0.2249 1.0286 ( 3858 PWs) bands (ev): -18.2513 -18.2513 -18.2384 -18.2384 -5.3737 -5.3737 -5.2908 -5.2908 -4.3921 -4.3921 -4.0128 -4.0128 -3.2989 -3.2989 -3.0566 -3.0566 -2.9136 -2.9136 -2.5165 -2.5165 1.7240 1.7240 1.7552 1.7552 2.0262 2.0262 2.1011 2.1011 2.1488 2.1488 5.5429 5.5429 6.9914 6.9914 7.0798 7.0798 7.5445 7.5445 8.2484 8.2484 8.3956 8.3956 9.1626 9.1626 10.9096 10.9096 11.2988 11.2988 11.8188 11.8188 k = 0.5000 0.2249 1.0062 ( 3854 PWs) bands (ev): -18.2510 -18.2510 -18.2408 -18.2408 -5.3816 -5.3816 -5.2998 -5.2998 -4.3938 -4.3938 -4.0150 -4.0150 -3.2870 -3.2870 -3.0240 -3.0240 -2.9023 -2.9023 -2.5083 -2.5083 1.7240 1.7240 1.7548 1.7548 2.0261 2.0261 2.1017 2.1017 2.1490 2.1490 5.5042 5.5042 6.9834 6.9834 7.0649 7.0649 7.5479 7.5479 8.2109 8.2109 8.3753 8.3753 9.1761 9.1761 10.9197 10.9197 11.3502 11.3502 11.8464 11.8464 k = 0.5000 0.2249 0.9838 ( 3854 PWs) bands (ev): -18.2507 -18.2507 -18.2435 -18.2435 -5.3901 -5.3901 -5.3087 -5.3087 -4.3951 -4.3951 -4.0170 -4.0170 -3.2738 -3.2738 -2.9936 -2.9936 -2.8872 -2.8872 -2.4990 -2.4990 1.7239 1.7239 1.7544 1.7544 2.0259 2.0259 2.1024 2.1024 2.1493 2.1493 5.4635 5.4635 6.9716 6.9716 7.0518 7.0518 7.5516 7.5516 8.1652 8.1652 8.3600 8.3600 9.1915 9.1915 10.9317 10.9317 11.4067 11.4067 11.8763 11.8763 k = 0.5000 0.2249 0.9615 ( 3852 PWs) bands (ev): -18.2504 -18.2504 -18.2464 -18.2464 -5.3993 -5.3993 -5.3175 -5.3175 -4.3958 -4.3958 -4.0187 -4.0187 -3.2599 -3.2599 -2.9674 -2.9674 -2.8670 -2.8670 -2.4886 -2.4886 1.7238 1.7238 1.7540 1.7540 2.0257 2.0257 2.1029 2.1029 2.1497 2.1497 5.4211 5.4211 6.9553 6.9553 7.0416 7.0416 7.5556 7.5556 8.1135 8.1135 8.3482 8.3482 9.2087 9.2087 10.9455 10.9455 11.4682 11.4682 11.9084 11.9084 k = 0.5000 0.2249 0.9391 ( 3860 PWs) bands (ev): -18.2501 -18.2501 -18.2496 -18.2496 -5.4090 -5.4090 -5.3258 -5.3258 -4.3958 -4.3958 -4.0199 -4.0199 -3.2457 -3.2457 -2.9463 -2.9463 -2.8410 -2.8410 -2.4769 -2.4769 1.7236 1.7236 1.7534 1.7534 2.0254 2.0254 2.1034 2.1034 2.1502 2.1502 5.3776 5.3776 6.9345 6.9345 7.0346 7.0346 7.5599 7.5599 8.0578 8.0578 8.3385 8.3385 9.2280 9.2280 10.9610 10.9610 11.5345 11.5345 11.9422 11.9422 k = 0.5000 0.2249 0.9168 ( 3866 PWs) bands (ev): -18.2530 -18.2530 -18.2497 -18.2497 -5.4192 -5.4192 -5.3335 -5.3335 -4.3952 -4.3952 -4.0207 -4.0207 -3.2314 -3.2314 -2.9297 -2.9297 -2.8102 -2.8102 -2.4641 -2.4641 1.7233 1.7233 1.7529 1.7529 2.0251 2.0251 2.1037 2.1037 2.1509 2.1509 5.3333 5.3333 6.9105 6.9105 7.0302 7.0302 7.5645 7.5645 7.9999 7.9999 8.3302 8.3302 9.2494 9.2494 10.9782 10.9782 11.6052 11.6052 11.9774 11.9774 k = 0.5000 0.2249 0.8944 ( 3862 PWs) bands (ev): -18.2565 -18.2565 -18.2494 -18.2494 -5.4297 -5.4297 -5.3404 -5.3404 -4.3940 -4.3940 -4.0210 -4.0210 -3.2174 -3.2174 -2.9163 -2.9163 -2.7763 -2.7763 -2.4501 -2.4501 1.7229 1.7229 1.7523 1.7523 2.0249 2.0249 2.1040 2.1040 2.1517 2.1517 5.2887 5.2887 6.8844 6.8844 7.0276 7.0276 7.5693 7.5693 7.9408 7.9408 8.3228 8.3228 9.2730 9.2730 10.9967 10.9967 11.6804 11.6804 12.0135 12.0135 k = 0.5000 0.2249 0.8720 ( 3866 PWs) bands (ev): -18.2603 -18.2603 -18.2490 -18.2490 -5.4404 -5.4404 -5.3464 -5.3464 -4.3921 -4.3921 -4.0207 -4.0207 -3.2039 -3.2039 -2.9047 -2.9047 -2.7412 -2.7412 -2.4351 -2.4351 1.7225 1.7225 1.7517 1.7517 2.0245 2.0245 2.1040 2.1040 2.1526 2.1526 5.2441 5.2441 6.8574 6.8574 7.0264 7.0264 7.5743 7.5743 7.8816 7.8816 8.3160 8.3160 9.2988 9.2988 11.0165 11.0165 11.7596 11.7596 12.0499 12.0499 k = 0.5000 0.2249 0.8497 ( 3868 PWs) bands (ev): -18.2642 -18.2642 -18.2486 -18.2486 -5.4511 -5.4511 -5.3514 -5.3514 -4.3896 -4.3896 -4.0198 -4.0198 -3.1910 -3.1910 -2.8941 -2.8941 -2.7061 -2.7061 -2.4190 -2.4190 1.7219 1.7219 1.7510 1.7510 2.0242 2.0242 2.1038 2.1038 2.1537 2.1537 5.1999 5.1999 6.8302 6.8302 7.0262 7.0262 7.5794 7.5794 7.8232 7.8232 8.3098 8.3098 9.3270 9.3270 11.0371 11.0371 11.8427 11.8427 12.0860 12.0860 k = 0.5000 0.2249 0.8273 ( 3864 PWs) bands (ev): -18.2683 -18.2683 -18.2482 -18.2482 -5.4617 -5.4617 -5.3554 -5.3554 -4.3865 -4.3865 -4.0183 -4.0183 -3.1789 -3.1789 -2.8842 -2.8842 -2.6718 -2.6718 -2.4021 -2.4021 1.7213 1.7213 1.7503 1.7503 2.0238 2.0238 2.1035 2.1035 2.1548 2.1548 5.1563 5.1563 6.8039 6.8039 7.0268 7.0268 7.5847 7.5847 7.7663 7.7663 8.3041 8.3041 9.3575 9.3575 11.0585 11.0585 11.9293 11.9293 12.1213 12.1213 k = 0.5000 0.2249 0.8050 ( 3868 PWs) bands (ev): -18.2726 -18.2726 -18.2478 -18.2478 -5.4718 -5.4718 -5.3583 -5.3583 -4.3829 -4.3829 -4.0162 -4.0162 -3.1676 -3.1676 -2.8746 -2.8746 -2.6390 -2.6390 -2.3843 -2.3843 1.7206 1.7206 1.7496 1.7496 2.0234 2.0234 2.1031 2.1031 2.1559 2.1559 5.1136 5.1136 6.7789 6.7789 7.0282 7.0282 7.5902 7.5902 7.7116 7.7116 8.2988 8.2988 9.3904 9.3904 11.0804 11.0804 12.0191 12.0191 12.1550 12.1550 k = 0.5000 0.2249 0.7826 ( 3876 PWs) bands (ev): -18.2770 -18.2770 -18.2473 -18.2473 -5.4814 -5.4814 -5.3601 -5.3601 -4.3787 -4.3787 -4.0135 -4.0135 -3.1572 -3.1572 -2.8652 -2.8652 -2.6083 -2.6083 -2.3658 -2.3658 1.7198 1.7198 1.7488 1.7488 2.0230 2.0230 2.1024 2.1024 2.1569 2.1569 5.0721 5.0721 6.7561 6.7561 7.0301 7.0301 7.5958 7.5958 7.6597 7.6597 8.2939 8.2939 9.4258 9.4258 11.1026 11.1026 12.1118 12.1118 12.1867 12.1867 k = 0.5000 0.2249 0.7602 ( 3880 PWs) bands (ev): -18.2815 -18.2815 -18.2469 -18.2469 -5.4904 -5.4904 -5.3609 -5.3609 -4.3740 -4.3740 -4.0103 -4.0103 -3.1476 -3.1476 -2.8560 -2.8560 -2.5803 -2.5803 -2.3467 -2.3467 1.7189 1.7189 1.7480 1.7480 2.0227 2.0227 2.1017 2.1017 2.1579 2.1579 5.0318 5.0318 6.7358 6.7358 7.0324 7.0324 7.6015 7.6015 7.6113 7.6113 8.2896 8.2896 9.4637 9.4637 11.1249 11.1249 12.2059 12.2059 12.2164 12.2164 k = 0.5000 0.2249 0.7379 ( 3880 PWs) bands (ev): -18.2861 -18.2861 -18.2465 -18.2465 -5.4985 -5.4985 -5.3605 -5.3605 -4.3689 -4.3689 -4.0065 -4.0065 -3.1387 -3.1387 -2.8469 -2.8469 -2.5553 -2.5553 -2.3273 -2.3273 1.7180 1.7180 1.7472 1.7472 2.0223 2.0223 2.1008 2.1008 2.1587 2.1587 4.9930 4.9930 6.7188 6.7188 7.0352 7.0352 7.5669 7.5669 7.6075 7.6075 8.2858 8.2858 9.5040 9.5040 11.1471 11.1471 12.2405 12.2405 12.3042 12.3042 k = 0.5000 0.2249 0.7155 ( 3874 PWs) bands (ev): -18.2908 -18.2908 -18.2461 -18.2461 -5.5057 -5.5057 -5.3590 -5.3590 -4.3634 -4.3634 -4.0022 -4.0022 -3.1306 -3.1306 -2.8378 -2.8378 -2.5337 -2.5337 -2.3077 -2.3077 1.7171 1.7171 1.7463 1.7463 2.0220 2.0220 2.0999 2.0999 2.1592 2.1592 4.9558 4.9558 6.7055 6.7055 7.0382 7.0382 7.5271 7.5271 7.6137 7.6137 8.2826 8.2826 9.5469 9.5469 11.1690 11.1690 12.2620 12.2620 12.4023 12.4023 k = 0.5000 0.2249 0.6932 ( 3876 PWs) bands (ev): -18.2956 -18.2956 -18.2456 -18.2456 -5.5118 -5.5118 -5.3564 -5.3564 -4.3575 -4.3575 -3.9975 -3.9975 -3.1232 -3.1232 -2.8288 -2.8288 -2.5155 -2.5155 -2.2883 -2.2883 1.7161 1.7161 1.7455 1.7455 2.0217 2.0217 2.0988 2.0988 2.1596 2.1596 4.9203 4.9203 6.6964 6.6964 7.0414 7.0414 7.4923 7.4923 7.6201 7.6201 8.2799 8.2799 9.5921 9.5921 11.1905 11.1905 12.2789 12.2789 12.4784 12.4784 k = 0.5000 0.2249 0.6708 ( 3866 PWs) bands (ev): -18.3004 -18.3004 -18.2452 -18.2452 -5.5168 -5.5168 -5.3528 -5.3528 -4.3513 -4.3513 -3.9923 -3.9923 -3.1163 -3.1163 -2.8199 -2.8199 -2.5008 -2.5008 -2.2695 -2.2695 1.7152 1.7152 1.7447 1.7447 2.0215 2.0215 2.0978 2.0978 2.1596 2.1596 4.8864 4.8864 6.6918 6.6918 7.0446 7.0446 7.4631 7.4631 7.6267 7.6267 8.2780 8.2780 9.6398 9.6398 11.2114 11.2114 12.2906 12.2906 12.3492 12.3492 k = 0.5000 0.2249 0.6484 ( 3862 PWs) bands (ev): -18.3053 -18.3053 -18.2448 -18.2448 -5.5206 -5.5206 -5.3481 -5.3481 -4.3448 -4.3448 -3.9867 -3.9867 -3.1098 -3.1098 -2.8112 -2.8112 -2.4896 -2.4896 -2.2516 -2.2516 1.7144 1.7144 1.7438 1.7438 2.0213 2.0213 2.0966 2.0966 2.1592 2.1592 4.8542 4.8542 6.6921 6.6921 7.0478 7.0478 7.4398 7.4398 7.6337 7.6337 8.2767 8.2767 9.6898 9.6898 11.2316 11.2316 12.2164 12.2164 12.2981 12.2981 k = 0.5000 0.2249 0.6261 ( 3866 PWs) bands (ev): -18.3103 -18.3103 -18.2444 -18.2444 -5.5230 -5.5230 -5.3424 -5.3424 -4.3380 -4.3380 -3.9808 -3.9808 -3.1038 -3.1038 -2.8027 -2.8027 -2.4818 -2.4818 -2.2352 -2.2352 1.7136 1.7136 1.7430 1.7430 2.0211 2.0211 2.0955 2.0955 2.1584 2.1584 4.8238 4.8238 6.6975 6.6975 7.0509 7.0509 7.4227 7.4227 7.6411 7.6411 8.2760 8.2760 9.7421 9.7421 11.2509 11.2509 12.0852 12.0852 12.2986 12.2986 k = 0.5000 0.2249 0.6037 ( 3862 PWs) bands (ev): -18.3152 -18.3152 -18.2440 -18.2440 -5.5242 -5.5242 -5.3358 -5.3358 -4.3310 -4.3310 -3.9745 -3.9745 -3.0980 -3.0980 -2.7944 -2.7944 -2.4771 -2.4771 -2.2205 -2.2205 1.7128 1.7128 1.7422 1.7422 2.0211 2.0211 2.0943 2.0943 2.1573 2.1573 4.7950 4.7950 6.7084 6.7084 7.0539 7.0539 7.4120 7.4120 7.6490 7.6490 8.2762 8.2762 9.7966 9.7966 11.2692 11.2692 11.9544 11.9544 12.2933 12.2933 k = 0.5000 0.2249 0.5814 ( 3874 PWs) bands (ev): -18.3201 -18.3201 -18.2436 -18.2436 -5.5240 -5.5240 -5.3283 -5.3283 -4.3238 -4.3238 -3.9680 -3.9680 -3.0925 -3.0925 -2.7865 -2.7865 -2.4754 -2.4754 -2.2080 -2.2080 1.7122 1.7122 1.7414 1.7414 2.0211 2.0211 2.0931 2.0931 2.1558 2.1558 4.7679 4.7679 6.7247 6.7247 7.0571 7.0571 7.4076 7.4076 7.6573 7.6573 8.2770 8.2770 9.8531 9.8531 11.2864 11.2864 11.8246 11.8246 12.2817 12.2817 k = 0.5000 0.2249 0.5590 ( 3868 PWs) bands (ev): -18.3250 -18.3250 -18.2433 -18.2433 -5.5225 -5.5225 -5.3200 -5.3200 -4.3163 -4.3163 -3.9612 -3.9612 -3.0871 -3.0871 -2.7791 -2.7791 -2.4763 -2.4763 -2.1979 -2.1979 1.7117 1.7117 1.7406 1.7406 2.0212 2.0212 2.0920 2.0920 2.1539 2.1539 4.7424 4.7424 6.7467 6.7467 7.0605 7.0605 7.4096 7.4096 7.6662 7.6662 8.2787 8.2787 9.9116 9.9116 11.3024 11.3024 11.6962 11.6962 12.2638 12.2638 k = 0.5000 0.2249 0.5366 ( 3868 PWs) bands (ev): -18.3299 -18.3299 -18.2429 -18.2429 -5.5195 -5.5195 -5.3109 -5.3109 -4.3087 -4.3087 -3.9542 -3.9542 -3.0818 -3.0818 -2.7724 -2.7724 -2.4796 -2.4796 -2.1905 -2.1905 1.7113 1.7113 1.7399 1.7399 2.0213 2.0213 2.0908 2.0908 2.1516 2.1516 4.7184 4.7184 6.7741 6.7741 7.0645 7.0645 7.4177 7.4177 7.6757 7.6757 8.2812 8.2812 9.9720 9.9720 11.3171 11.3171 11.5694 11.5694 12.2396 12.2396 k = 0.5000 0.2249 0.5143 ( 3872 PWs) bands (ev): -18.3347 -18.3347 -18.2425 -18.2425 -5.5152 -5.5152 -5.3013 -5.3013 -4.3009 -4.3009 -3.9471 -3.9471 -3.0765 -3.0765 -2.7664 -2.7664 -2.4849 -2.4849 -2.1859 -2.1859 1.7110 1.7110 1.7393 1.7393 2.0216 2.0216 2.0897 2.0897 2.1491 2.1491 4.6959 4.6959 6.8069 6.8069 7.0693 7.0693 7.4316 7.4316 7.6859 7.6859 8.2844 8.2844 10.0339 10.0339 11.3304 11.3304 11.4446 11.4446 12.2094 12.2094 k = 0.5000 0.2249 0.4919 ( 3860 PWs) bands (ev): -18.3395 -18.3395 -18.2422 -18.2422 -5.5096 -5.5096 -5.2911 -5.2911 -4.2929 -4.2929 -3.9398 -3.9398 -3.0712 -3.0712 -2.7615 -2.7615 -2.4919 -2.4919 -2.1843 -2.1843 1.7109 1.7109 1.7387 1.7387 2.0220 2.0220 2.0887 2.0887 2.1462 2.1462 4.6748 4.6748 6.8449 6.8449 7.0753 7.0753 7.4512 7.4512 7.6968 7.6968 8.2885 8.2885 10.0973 10.0973 11.3219 11.3219 11.3425 11.3425 12.1737 12.1737 k = 0.5000 0.2249 0.4696 ( 3864 PWs) bands (ev): -18.3441 -18.3441 -18.2419 -18.2419 -5.5026 -5.5026 -5.2805 -5.2805 -4.2847 -4.2847 -3.9325 -3.9325 -3.0657 -3.0657 -2.7578 -2.7578 -2.5000 -2.5000 -2.1856 -2.1856 1.7108 1.7108 1.7382 1.7382 2.0224 2.0224 2.0877 2.0877 2.1431 2.1431 4.6550 4.6550 6.8874 6.8874 7.0828 7.0828 7.4761 7.4761 7.7085 7.7085 8.2933 8.2933 10.1618 10.1618 11.2022 11.2022 11.3527 11.3527 12.1330 12.1330 k = 0.5000 0.2249 0.4472 ( 3866 PWs) bands (ev): -18.3487 -18.3487 -18.2416 -18.2416 -5.4943 -5.4943 -5.2696 -5.2696 -4.2764 -4.2764 -3.9251 -3.9251 -3.0602 -3.0602 -2.7557 -2.7557 -2.5089 -2.5089 -2.1899 -2.1899 1.7108 1.7108 1.7378 1.7378 2.0229 2.0229 2.0868 2.0868 2.1399 2.1399 4.6366 4.6366 6.9339 6.9339 7.0922 7.0922 7.5061 7.5061 7.7210 7.7210 8.2988 8.2988 10.2271 10.2271 11.0853 11.0853 11.3613 11.3613 12.0881 12.0881 k = 0.5000 0.2249 0.4248 ( 3870 PWs) bands (ev): -18.3531 -18.3531 -18.2413 -18.2413 -5.4848 -5.4848 -5.2587 -5.2587 -4.2678 -4.2678 -3.9176 -3.9176 -3.0545 -3.0545 -2.7554 -2.7554 -2.5180 -2.5180 -2.1970 -2.1970 1.7110 1.7110 1.7374 1.7374 2.0235 2.0235 2.0859 2.0859 2.1364 2.1364 4.6194 4.6194 6.9827 6.9827 7.1047 7.1047 7.5410 7.5410 7.7343 7.7343 8.3051 8.3051 10.2926 10.2926 10.9721 10.9721 11.3684 11.3684 12.0399 12.0399 k = 0.5000 0.2249 0.4025 ( 3870 PWs) bands (ev): -18.3575 -18.3575 -18.2410 -18.2410 -5.4741 -5.4741 -5.2477 -5.2477 -4.2592 -4.2592 -3.9102 -3.9102 -3.0487 -3.0487 -2.7574 -2.7574 -2.5267 -2.5267 -2.2070 -2.2070 1.7112 1.7112 1.7372 1.7372 2.0241 2.0241 2.0851 2.0851 2.1329 2.1329 4.6034 4.6034 7.0303 7.0303 7.1233 7.1233 7.5806 7.5806 7.7485 7.7485 8.3120 8.3120 10.3573 10.3573 10.8635 10.8635 11.3737 11.3737 11.9894 11.9894 k = 0.5000 0.2249 0.3801 ( 3870 PWs) bands (ev): -18.3616 -18.3616 -18.2408 -18.2408 -5.4623 -5.4623 -5.2369 -5.2369 -4.2503 -4.2503 -3.9029 -3.9029 -3.0426 -3.0426 -2.7618 -2.7618 -2.5345 -2.5345 -2.2195 -2.2195 1.7114 1.7114 1.7370 1.7370 2.0249 2.0249 2.0844 2.0844 2.1294 2.1294 4.5885 4.5885 7.0692 7.0692 7.1547 7.1547 7.6247 7.6247 7.7636 7.7636 8.3195 8.3195 10.4185 10.4185 10.7621 10.7621 11.3773 11.3773 11.9376 11.9376 k = 0.5000 0.2249 0.3578 ( 3864 PWs) bands (ev): -18.3656 -18.3656 -18.2405 -18.2405 -5.4495 -5.4495 -5.2264 -5.2264 -4.2413 -4.2413 -3.8957 -3.8957 -3.0365 -3.0365 -2.7688 -2.7688 -2.5410 -2.5410 -2.2345 -2.2345 1.7116 1.7116 1.7370 1.7370 2.0256 2.0256 2.0837 2.0837 2.1259 2.1259 4.5747 4.5747 7.0947 7.0947 7.2031 7.2031 7.6728 7.6728 7.7797 7.7797 8.3275 8.3275 10.4669 10.4669 10.6772 10.6772 11.3791 11.3791 11.8852 11.8852 k = 0.5000 0.2249 0.3354 ( 3864 PWs) bands (ev): -18.3695 -18.3695 -18.2403 -18.2403 -5.4358 -5.4358 -5.2164 -5.2164 -4.2321 -4.2321 -3.8885 -3.8885 -3.0302 -3.0302 -2.7783 -2.7783 -2.5460 -2.5460 -2.2516 -2.2516 1.7119 1.7119 1.7371 1.7371 2.0265 2.0265 2.0831 2.0831 2.1224 2.1224 4.5620 4.5620 7.1118 7.1118 7.2624 7.2624 7.7244 7.7244 7.7969 7.7969 8.3360 8.3360 10.4673 10.4673 10.6438 10.6438 11.3791 11.3791 11.8334 11.8334 k = 0.5000 0.2249 0.3130 ( 3858 PWs) bands (ev): -18.3731 -18.3731 -18.2401 -18.2401 -5.4212 -5.4212 -5.2071 -5.2071 -4.2229 -4.2229 -3.8816 -3.8816 -3.0238 -3.0238 -2.7900 -2.7900 -2.5494 -2.5494 -2.2707 -2.2707 1.7121 1.7121 1.7373 1.7373 2.0273 2.0273 2.0826 2.0826 2.1190 2.1190 4.5504 4.5504 7.1255 7.1255 7.3269 7.3269 7.7781 7.7781 7.8161 7.8161 8.3449 8.3449 10.4044 10.4044 10.6772 10.6772 11.3772 11.3772 11.7828 11.7828 k = 0.5000 0.2249 0.2907 ( 3854 PWs) bands (ev): -18.3766 -18.3766 -18.2399 -18.2399 -5.4060 -5.4060 -5.1985 -5.1985 -4.2136 -4.2136 -3.8748 -3.8748 -3.0174 -3.0174 -2.8034 -2.8034 -2.5515 -2.5515 -2.2913 -2.2913 1.7123 1.7123 1.7375 1.7375 2.0282 2.0282 2.0821 2.0821 2.1157 2.1157 4.5397 4.5397 7.1375 7.1375 7.3937 7.3937 7.8235 7.8235 7.8471 7.8471 8.3540 8.3540 10.3221 10.3221 10.7333 10.7333 11.3734 11.3734 11.7343 11.7343 k = 0.5000 0.2249 0.2683 ( 3854 PWs) bands (ev): -18.3799 -18.3799 -18.2397 -18.2397 -5.3901 -5.3901 -5.1909 -5.1909 -4.2043 -4.2043 -3.8683 -3.8683 -3.0111 -3.0111 -2.8180 -2.8180 -2.5523 -2.5523 -2.3132 -2.3132 1.7124 1.7124 1.7378 1.7378 2.0290 2.0290 2.0817 2.0817 2.1126 2.1126 4.5300 4.5300 7.1485 7.1485 7.4614 7.4614 7.8474 7.8474 7.9025 7.9025 8.3633 8.3633 10.2381 10.2381 10.7942 10.7942 11.3678 11.3678 11.6886 11.6886 k = 0.5000 0.2249 0.2460 ( 3868 PWs) bands (ev): -18.3829 -18.3829 -18.2396 -18.2396 -5.3739 -5.3739 -5.1844 -5.1844 -4.1951 -4.1951 -3.8621 -3.8621 -3.0050 -3.0050 -2.8330 -2.8330 -2.5522 -2.5522 -2.3361 -2.3361 1.7124 1.7124 1.7382 1.7382 2.0298 2.0298 2.0814 2.0814 2.1097 2.1097 4.5212 4.5212 7.1588 7.1588 7.5285 7.5285 7.8677 7.8677 7.9634 7.9634 8.3727 8.3727 10.1567 10.1567 10.8553 10.8553 11.3603 11.3603 11.6463 11.6463 k = 0.5000 0.2249 0.2236 ( 3868 PWs) bands (ev): -18.3857 -18.3857 -18.2394 -18.2394 -5.3573 -5.3573 -5.1791 -5.1791 -4.1861 -4.1861 -3.8561 -3.8561 -2.9993 -2.9993 -2.8478 -2.8478 -2.5515 -2.5515 -2.3594 -2.3594 1.7125 1.7125 1.7386 1.7386 2.0306 2.0306 2.0811 2.0811 2.1070 2.1070 4.5134 4.5134 7.1683 7.1683 7.5940 7.5940 7.8880 7.8880 8.0253 8.0253 8.3820 8.3820 10.0795 10.0795 10.9150 10.9150 11.3512 11.3512 11.6078 11.6078 k = 0.5000 0.2249 0.2012 ( 3868 PWs) bands (ev): -18.3883 -18.3883 -18.2393 -18.2393 -5.3405 -5.3405 -5.1752 -5.1752 -4.1774 -4.1774 -3.8506 -3.8506 -2.9944 -2.9944 -2.8616 -2.8616 -2.5503 -2.5503 -2.3828 -2.3828 1.7125 1.7125 1.7390 1.7390 2.0314 2.0314 2.0809 2.0809 2.1045 2.1045 4.5064 4.5064 7.1772 7.1772 7.6566 7.6566 7.9085 7.9085 8.0869 8.0869 8.3911 8.3911 10.0074 10.0074 10.9721 10.9721 11.3407 11.3407 11.5734 11.5734 k = 0.5000 0.2249 0.1789 ( 3874 PWs) bands (ev): -18.3906 -18.3906 -18.2392 -18.2392 -5.3238 -5.3238 -5.1727 -5.1727 -4.1691 -4.1691 -3.8454 -3.8454 -2.9907 -2.9907 -2.8736 -2.8736 -2.5489 -2.5489 -2.4058 -2.4058 1.7125 1.7125 1.7394 1.7394 2.0321 2.0321 2.0807 2.0807 2.1022 2.1022 4.5002 4.5002 7.1852 7.1852 7.7151 7.7151 7.9293 7.9293 8.1469 8.1469 8.4001 8.4001 9.9408 9.9408 11.0256 11.0256 11.3292 11.3292 11.5433 11.5433 k = 0.5000 0.2249 0.1565 ( 3874 PWs) bands (ev): -18.3926 -18.3926 -18.2391 -18.2391 -5.3072 -5.3072 -5.1717 -5.1717 -4.1613 -4.1613 -3.8407 -3.8407 -2.9886 -2.9886 -2.8830 -2.8830 -2.5475 -2.5475 -2.4279 -2.4279 1.7125 1.7125 1.7399 1.7399 2.0328 2.0328 2.0805 2.0805 2.1001 2.1001 4.4948 4.4948 7.1925 7.1925 7.7683 7.7683 7.9504 7.9504 8.2039 8.2039 8.4087 8.4087 9.8805 9.8805 11.0748 11.0748 11.3174 11.3174 11.5175 11.5175 k = 0.5000 0.2249 0.1342 ( 3874 PWs) bands (ev): -18.3944 -18.3944 -18.2390 -18.2390 -5.2909 -5.2909 -5.1722 -5.1722 -4.1542 -4.1542 -3.8365 -3.8365 -2.9884 -2.9884 -2.8895 -2.8895 -2.5463 -2.5463 -2.4486 -2.4486 1.7124 1.7124 1.7402 1.7402 2.0334 2.0334 2.0804 2.0804 2.0984 2.0984 4.4902 4.4902 7.1988 7.1988 7.8149 7.8149 7.9716 7.9716 8.2565 8.2565 8.4172 8.4172 9.8268 9.8268 11.1187 11.1187 11.3061 11.3061 11.4956 11.4956 k = 0.5000 0.2249 0.1118 ( 3882 PWs) bands (ev): -18.3960 -18.3960 -18.2389 -18.2389 -5.2751 -5.2751 -5.1744 -5.1744 -4.1478 -4.1478 -3.8329 -3.8329 -2.9899 -2.9899 -2.8930 -2.8930 -2.5453 -2.5453 -2.4673 -2.4673 1.7124 1.7124 1.7406 1.7406 2.0338 2.0338 2.0804 2.0804 2.0969 2.0969 4.4864 4.4864 7.2043 7.2043 7.8539 7.8539 7.9928 7.9928 8.3030 8.3030 8.4257 8.4257 9.7803 9.7803 11.1563 11.1563 11.2962 11.2962 11.4775 11.4775 k = 0.5000 0.2249 0.0894 ( 3878 PWs) bands (ev): -18.3972 -18.3972 -18.2389 -18.2389 -5.2599 -5.2599 -5.1781 -5.1781 -4.1425 -4.1425 -3.8299 -3.8299 -2.9928 -2.9928 -2.8940 -2.8940 -2.5448 -2.5448 -2.4833 -2.4833 1.7123 1.7123 1.7409 1.7409 2.0343 2.0343 2.0803 2.0803 2.0957 2.0957 4.4833 4.4833 7.2088 7.2088 7.8849 7.8849 8.0131 8.0131 8.3417 8.3417 8.4346 8.4346 9.7415 9.7415 11.1865 11.1865 11.2890 11.2890 11.4630 11.4630 k = 0.5000 0.2249 0.0671 ( 3874 PWs) bands (ev): -18.3982 -18.3982 -18.2388 -18.2388 -5.2455 -5.2455 -5.1835 -5.1835 -4.1382 -4.1382 -3.8274 -3.8274 -2.9960 -2.9960 -2.8934 -2.8934 -2.5448 -2.5448 -2.4960 -2.4960 1.7123 1.7123 1.7411 1.7411 2.0346 2.0346 2.0803 2.0803 2.0947 2.0947 4.4809 4.4809 7.2124 7.2124 7.9079 7.9079 8.0313 8.0313 8.3706 8.3706 8.4443 8.4443 9.7107 9.7107 11.2080 11.2080 11.2855 11.2855 11.4518 11.4518 k = 0.5000 0.2249 0.0447 ( 3870 PWs) bands (ev): -18.3989 -18.3989 -18.2388 -18.2388 -5.2321 -5.2321 -5.1904 -5.1904 -4.1350 -4.1350 -3.8257 -3.8257 -2.9989 -2.9989 -2.8923 -2.8923 -2.5453 -2.5453 -2.5050 -2.5050 1.7123 1.7123 1.7413 1.7413 2.0349 2.0349 2.0803 2.0803 2.0940 2.0940 4.4792 4.4792 7.2150 7.2150 7.9236 7.9236 8.0458 8.0458 8.3891 8.3891 8.4543 8.4543 9.6885 9.6885 11.2205 11.2205 11.2861 11.2861 11.4438 11.4438 k = 0.5000 0.2249 0.0224 ( 3866 PWs) bands (ev): -18.3994 -18.3994 -18.2388 -18.2388 -5.2197 -5.2197 -5.1988 -5.1988 -4.1331 -4.1331 -3.8246 -3.8246 -3.0008 -3.0008 -2.8914 -2.8914 -2.5461 -2.5461 -2.5101 -2.5101 1.7123 1.7123 1.7414 1.7414 2.0350 2.0350 2.0803 2.0803 2.0936 2.0936 4.4782 4.4782 7.2165 7.2165 7.9328 7.9328 8.0551 8.0551 8.3988 8.3988 8.4622 8.4622 9.6750 9.6750 11.2259 11.2259 11.2885 11.2885 11.4390 11.4390 k = 0.5000 0.2249-0.0000 ( 3858 PWs) bands (ev): -18.3995 -18.3995 -18.2388 -18.2388 -5.2089 -5.2089 -5.2083 -5.2083 -4.1324 -4.1324 -3.8243 -3.8243 -3.0015 -3.0015 -2.8910 -2.8910 -2.5464 -2.5464 -2.5118 -2.5118 1.7123 1.7123 1.7414 1.7414 2.0351 2.0351 2.0803 2.0803 2.0935 2.0935 4.4778 4.4778 7.2170 7.2170 7.9358 7.9358 8.0583 8.0583 8.4017 8.4017 8.4652 8.4652 9.6705 9.6705 11.2273 11.2273 11.2898 11.2898 11.4374 11.4374 k = 0.0000 0.0000 1.2189 ( 3848 PWs) bands (ev): -18.2524 -18.2524 -18.2283 -18.2283 -5.3401 -5.3401 -5.2463 -5.2463 -4.3764 -4.3764 -4.0002 -4.0002 -3.3117 -3.3117 -3.2687 -3.2687 -2.9488 -2.9488 -2.5462 -2.5462 1.7235 1.7235 1.7568 1.7568 2.0266 2.0266 2.0976 2.0976 2.1490 2.1490 5.7210 5.7210 7.0096 7.0096 7.1538 7.1538 7.5311 7.5311 8.3317 8.3317 8.5745 8.5745 9.1116 9.1116 10.8817 10.8817 11.0871 11.0871 11.7037 11.7037 k = 0.0192 0.0086 1.2189 ( 3848 PWs) bands (ev): -18.2524 -18.2524 -18.2283 -18.2283 -5.3398 -5.3398 -5.2466 -5.2466 -4.3765 -4.3765 -4.0007 -4.0007 -3.3110 -3.3110 -3.2687 -3.2687 -2.9476 -2.9476 -2.5477 -2.5477 1.7237 1.7237 1.7568 1.7568 2.0266 2.0266 2.0978 2.0978 2.1488 2.1488 5.7218 5.7218 7.0084 7.0084 7.1541 7.1541 7.5291 7.5291 8.3331 8.3331 8.5742 8.5742 9.1149 9.1149 10.8255 10.8255 11.1459 11.1459 11.7090 11.7090 k = 0.0385 0.0173 1.2189 ( 3852 PWs) bands (ev): -18.2524 -18.2524 -18.2283 -18.2283 -5.3388 -5.3388 -5.2475 -5.2475 -4.3767 -4.3767 -4.0021 -4.0021 -3.3090 -3.3090 -3.2686 -3.2686 -2.9439 -2.9439 -2.5522 -2.5522 1.7242 1.7242 1.7565 1.7565 2.0267 2.0267 2.0984 2.0984 2.1484 2.1484 5.7242 5.7242 7.0047 7.0047 7.1551 7.1551 7.5230 7.5230 8.3370 8.3370 8.5734 8.5734 9.1247 9.1247 10.7231 10.7231 11.2561 11.2561 11.7248 11.7248 k = 0.0577 0.0259 1.2189 ( 3848 PWs) bands (ev): -18.2524 -18.2524 -18.2283 -18.2283 -5.3373 -5.3373 -5.2489 -5.2489 -4.3771 -4.3771 -4.0043 -4.0043 -3.3059 -3.3059 -3.2685 -3.2685 -2.9379 -2.9379 -2.5596 -2.5596 1.7250 1.7250 1.7562 1.7562 2.0268 2.0268 2.0995 2.0995 2.1477 2.1477 5.7281 5.7281 6.9986 6.9986 7.1571 7.1571 7.5132 7.5132 8.3432 8.3432 8.5721 8.5721 9.1411 9.1411 10.6134 10.6134 11.3786 11.3786 11.7507 11.7507 k = 0.0769 0.0346 1.2189 ( 3856 PWs) bands (ev): -18.2524 -18.2524 -18.2283 -18.2283 -5.3352 -5.3352 -5.2509 -5.2509 -4.3775 -4.3775 -4.0072 -4.0072 -3.3018 -3.3018 -3.2684 -3.2684 -2.9295 -2.9295 -2.5697 -2.5697 1.7261 1.7261 1.7557 1.7557 2.0270 2.0270 2.1009 2.1009 2.1466 2.1466 5.7332 5.7332 6.9901 6.9901 7.1604 7.1604 7.5002 7.5002 8.3512 8.3512 8.5704 8.5704 9.1641 9.1641 10.5036 10.5036 11.5066 11.5066 11.7860 11.7860 k = 0.0962 0.0432 1.2189 ( 3852 PWs) bands (ev): -18.2524 -18.2524 -18.2283 -18.2283 -5.3325 -5.3325 -5.2534 -5.2534 -4.3781 -4.3781 -4.0105 -4.0105 -3.2972 -3.2972 -3.2682 -3.2682 -2.9186 -2.9186 -2.5824 -2.5824 1.7275 1.7275 1.7550 1.7550 2.0272 2.0272 2.1027 2.1027 2.1454 2.1454 5.7394 5.7394 6.9795 6.9795 7.1652 7.1652 7.4847 7.4847 8.3604 8.3604 8.5682 8.5682 9.1936 9.1936 10.3954 10.3954 11.6380 11.6380 11.8297 11.8297 k = 0.1154 0.0519 1.2189 ( 3862 PWs) bands (ev): -18.2524 -18.2524 -18.2283 -18.2283 -5.3294 -5.3294 -5.2564 -5.2564 -4.3787 -4.3787 -4.0142 -4.0142 -3.2924 -3.2924 -3.2680 -3.2680 -2.9054 -2.9054 -2.5975 -2.5975 1.7291 1.7291 1.7542 1.7542 2.0274 2.0274 2.1049 2.1049 2.1438 2.1438 5.7463 5.7463 6.9673 6.9673 7.1715 7.1715 7.4672 7.4672 8.3702 8.3702 8.5657 8.5657 9.2295 9.2295 10.2897 10.2897 11.7720 11.7720 11.8806 11.8806 k = 0.1346 0.0605 1.2189 ( 3858 PWs) bands (ev): -18.2524 -18.2524 -18.2283 -18.2283 -5.3259 -5.3259 -5.2597 -5.2597 -4.3793 -4.3793 -4.0178 -4.0178 -3.2875 -3.2875 -3.2678 -3.2678 -2.8901 -2.8901 -2.6148 -2.6148 1.7309 1.7309 1.7533 1.7533 2.0276 2.0276 2.1073 2.1073 2.1420 2.1420 5.7536 5.7536 6.9542 6.9542 7.1794 7.1794 7.4486 7.4486 8.3800 8.3800 8.5630 8.5630 9.2717 9.2717 10.1870 10.1870 11.9083 11.9083 11.9369 11.9369 k = 0.1538 0.0692 1.2189 ( 3866 PWs) bands (ev): -18.2524 -18.2524 -18.2283 -18.2283 -5.3221 -5.3221 -5.2633 -5.2633 -4.3799 -4.3799 -4.0213 -4.0213 -3.2831 -3.2831 -3.2675 -3.2675 -2.8728 -2.8728 -2.6338 -2.6338 1.7327 1.7327 1.7522 1.7522 2.0278 2.0278 2.1099 2.1099 2.1399 2.1399 5.7609 5.7609 6.9411 6.9411 7.1885 7.1885 7.4297 7.4297 8.3894 8.3894 8.5601 8.5601 9.3201 9.3201 10.0875 10.0875 11.9964 11.9964 12.0467 12.0467 k = 0.1731 0.0778 1.2189 ( 3866 PWs) bands (ev): -18.2524 -18.2524 -18.2283 -18.2283 -5.3182 -5.3182 -5.2671 -5.2671 -4.3805 -4.3805 -4.0244 -4.0244 -3.2792 -3.2792 -3.2673 -3.2673 -2.8538 -2.8538 -2.6541 -2.6541 1.7346 1.7346 1.7511 1.7511 2.0280 2.0280 2.1127 2.1127 2.1376 2.1376 5.7676 5.7676 6.9288 6.9288 7.1984 7.1984 7.4112 7.4112 8.3978 8.3978 8.5574 8.5574 9.3744 9.3744 9.9914 9.9914 12.0562 12.0562 12.1868 12.1868 k = 0.1923 0.0865 1.2189 ( 3874 PWs) bands (ev): -18.2524 -18.2524 -18.2283 -18.2283 -5.3143 -5.3143 -5.2708 -5.2708 -4.3809 -4.3809 -4.0270 -4.0270 -3.2760 -3.2760 -3.2671 -3.2671 -2.8339 -2.8339 -2.6752 -2.6752 1.7364 1.7364 1.7499 1.7499 2.0281 2.0281 2.1156 2.1156 2.1351 2.1351 5.7734 5.7734 6.9183 6.9183 7.2084 7.2084 7.3943 7.3943 8.4048 8.4048 8.5550 8.5550 9.4343 9.4343 9.8990 9.8990 12.1124 12.1124 12.3283 12.3283 k = 0.2115 0.0951 1.2189 ( 3878 PWs) bands (ev): -18.2524 -18.2524 -18.2283 -18.2283 -5.3109 -5.3109 -5.2742 -5.2742 -4.3813 -4.3813 -4.0289 -4.0289 -3.2737 -3.2737 -3.2670 -3.2670 -2.8141 -2.8141 -2.6958 -2.6958 1.7380 1.7380 1.7487 1.7487 2.0282 2.0282 2.1185 2.1185 2.1326 2.1326 5.7778 5.7778 6.9101 6.9101 7.2174 7.2174 7.3802 7.3802 8.4102 8.4102 8.5530 8.5530 9.4997 9.4997 9.8105 9.8105 12.1598 12.1598 12.4712 12.4712 k = 0.2308 0.1038 1.2189 ( 3878 PWs) bands (ev): -18.2524 -18.2524 -18.2283 -18.2283 -5.3084 -5.3084 -5.2766 -5.2766 -4.3815 -4.3815 -4.0301 -4.0301 -3.2723 -3.2723 -3.2669 -3.2669 -2.7968 -2.7968 -2.7136 -2.7136 1.7392 1.7392 1.7477 1.7477 2.0283 2.0283 2.1211 2.1211 2.1303 2.1303 5.7807 5.7807 6.9050 6.9050 7.2239 7.2239 7.3706 7.3706 8.4135 8.4135 8.5517 8.5517 9.5701 9.5701 9.7262 9.7262 12.1922 12.1922 12.6152 12.6152 k = 0.2500 0.1124 1.2189 ( 3876 PWs) bands (ev): -18.2524 -18.2524 -18.2283 -18.2283 -5.3074 -5.3074 -5.2776 -5.2776 -4.3816 -4.3816 -4.0305 -4.0305 -3.2718 -3.2718 -3.2668 -3.2668 -2.7889 -2.7889 -2.7216 -2.7216 1.7397 1.7397 1.7473 1.7473 2.0283 2.0283 2.1223 2.1223 2.1291 2.1291 5.7816 5.7816 6.9032 6.9032 7.2263 7.2263 7.3671 7.3671 8.4147 8.4147 8.5513 8.5513 9.6390 9.6390 9.6527 9.6527 12.2038 12.2038 12.7559 12.7559 Writing output data file Ba2ZnN2.save init_run : 0.41s CPU 0.59s WALL ( 1 calls) electrons : 211.73s CPU 214.24s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.05s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 211.72s CPU 214.23s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.08s CPU 0.11s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.06s WALL ( 335 calls) cegterg : 194.14s CPU 196.14s WALL ( 353 calls) Called by sum_band: Called by *egterg: h_psi : 143.07s CPU 144.94s WALL ( 6325 calls) s_psi : 4.18s CPU 4.29s WALL ( 6325 calls) g_psi : 0.20s CPU 0.21s WALL ( 5637 calls) cdiaghg : 47.65s CPU 48.09s WALL ( 5972 calls) cegterg:over : 5.29s CPU 5.31s WALL ( 5637 calls) cegterg:upda : 4.72s CPU 4.55s WALL ( 5637 calls) cegterg:last : 2.09s CPU 2.17s WALL ( 1032 calls) cdiaghg:chol : 2.96s CPU 2.75s WALL ( 5972 calls) cdiaghg:inve : 1.88s CPU 1.90s WALL ( 5972 calls) cdiaghg:para : 2.98s CPU 2.91s WALL ( 11944 calls) Called by h_psi: h_psi:vloc : 133.33s CPU 135.02s WALL ( 6325 calls) h_psi:vnl : 9.58s CPU 9.73s WALL ( 6325 calls) add_vuspsi : 4.61s CPU 4.86s WALL ( 6325 calls) General routines calbec : 4.93s CPU 4.85s WALL ( 6325 calls) fft : 0.02s CPU 0.02s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 122.63s CPU 124.17s WALL ( 720888 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.18s CPU 0.21s WALL ( 670 calls) Parallel routines fft_scatter : 39.15s CPU 39.58s WALL ( 720911 calls) PWSCF : 3m47.82s CPU 4m 5.30s WALL This run was terminated on: 14:27:29 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=