Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:15:46 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: ./Zr2Fe.save/ file Fe.rel-pbe-n-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 47 39 11 1325 1007 156 Max 48 40 12 1327 1036 160 Sum 1705 1437 413 47737 36815 5673 bravais-lattice index = 14 lattice parameter (alat) = 10.0374 a.u. unit-cell volume = 769.7789 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 238.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.037437 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.277490 celldm(5)= -0.277490 celldm(6)= -0.445020 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.445020 0.895521 0.000000 ) a(3) = ( -0.277490 -0.447760 0.850006 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.496940 0.588231 ) b(2) = ( 0.000000 1.116669 0.588231 ) b(3) = ( 0.000000 0.000000 1.176462 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Fe 8.00 55.84500 Fe( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.2774901 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4477603 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.2774901 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4477603 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [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= 314 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 2) = ( 0.0000000 0.0000000 0.0168066), wk = 0.0031847 k( 3) = ( 0.0000000 0.0000000 0.0336132), wk = 0.0031847 k( 4) = ( 0.0000000 0.0000000 0.0504198), wk = 0.0031847 k( 5) = ( 0.0000000 0.0000000 0.0672264), wk = 0.0031847 k( 6) = ( 0.0000000 0.0000000 0.0840330), wk = 0.0031847 k( 7) = ( 0.0000000 0.0000000 0.1008396), wk = 0.0031847 k( 8) = ( 0.0000000 0.0000000 0.1176462), wk = 0.0031847 k( 9) = ( 0.0000000 0.0000000 0.1344529), wk = 0.0031847 k( 10) = ( 0.0000000 0.0000000 0.1512595), wk = 0.0031847 k( 11) = ( 0.0000000 0.0000000 0.1680661), wk = 0.0031847 k( 12) = ( 0.0000000 0.0000000 0.1848727), wk = 0.0031847 k( 13) = ( 0.0000000 0.0000000 0.2016793), wk = 0.0031847 k( 14) = ( 0.0000000 0.0000000 0.2184859), wk = 0.0031847 k( 15) = ( 0.0000000 0.0000000 0.2352925), wk = 0.0031847 k( 16) = ( 0.0000000 0.0000000 0.2520991), wk = 0.0031847 k( 17) = ( 0.0000000 0.0000000 0.2689057), wk = 0.0031847 k( 18) = ( 0.0000000 0.0000000 0.2857123), wk = 0.0031847 k( 19) = ( 0.0000000 0.0000000 0.3025189), wk = 0.0031847 k( 20) = ( 0.0000000 0.0000000 0.3193255), wk = 0.0031847 k( 21) = ( 0.0000000 0.0000000 0.3361321), wk = 0.0031847 k( 22) = ( 0.0000000 0.0000000 0.3529387), wk = 0.0031847 k( 23) = ( 0.0000000 0.0000000 0.3697454), wk = 0.0031847 k( 24) = ( 0.0000000 0.0000000 0.3865520), wk = 0.0031847 k( 25) = ( 0.0000000 0.0000000 0.4033586), wk = 0.0031847 k( 26) = ( 0.0000000 0.0000000 0.4201652), wk = 0.0031847 k( 27) = ( 0.0000000 0.0000000 0.4369718), wk = 0.0031847 k( 28) = ( 0.0000000 0.0000000 0.4537784), wk = 0.0031847 k( 29) = ( 0.0000000 0.0000000 0.4705850), wk = 0.0031847 k( 30) = ( 0.0000000 0.0000000 0.4873916), wk = 0.0031847 k( 31) = ( 0.0000000 0.0000000 0.5041982), wk = 0.0031847 k( 32) = ( 0.0000000 0.0000000 0.5210048), wk = 0.0031847 k( 33) = ( 0.0000000 0.0000000 0.5378114), wk = 0.0031847 k( 34) = ( 0.0000000 0.0000000 0.5546180), wk = 0.0031847 k( 35) = ( 0.0000000 0.0000000 0.5714246), wk = 0.0031847 k( 36) = ( 0.0000000 0.0000000 0.5882312), wk = 0.0031847 k( 37) = ( 0.0000000 0.0000000 0.5882312), wk = 0.0031847 k( 38) = ( -0.0142857 0.0088533 0.5882312), wk = 0.0031847 k( 39) = ( -0.0285714 0.0177065 0.5882312), wk = 0.0031847 k( 40) = ( -0.0428571 0.0265598 0.5882312), wk = 0.0031847 k( 41) = ( -0.0571429 0.0354131 0.5882312), wk = 0.0031847 k( 42) = ( -0.0714286 0.0442664 0.5882312), wk = 0.0031847 k( 43) = ( -0.0857143 0.0531196 0.5882312), wk = 0.0031847 k( 44) = ( -0.1000000 0.0619729 0.5882312), wk = 0.0031847 k( 45) = ( -0.1142857 0.0708262 0.5882312), wk = 0.0031847 k( 46) = ( -0.1285714 0.0796794 0.5882312), wk = 0.0031847 k( 47) = ( -0.1428571 0.0885327 0.5882312), wk = 0.0031847 k( 48) = ( -0.1571429 0.0973860 0.5882312), wk = 0.0031847 k( 49) = ( -0.1714286 0.1062393 0.5882312), wk = 0.0031847 k( 50) = ( -0.1857143 0.1150925 0.5882312), wk = 0.0031847 k( 51) = ( -0.2000000 0.1239458 0.5882312), wk = 0.0031847 k( 52) = ( -0.2142857 0.1327991 0.5882312), wk = 0.0031847 k( 53) = ( -0.2285714 0.1416523 0.5882312), wk = 0.0031847 k( 54) = ( -0.2428571 0.1505056 0.5882312), wk = 0.0031847 k( 55) = ( -0.2571429 0.1593589 0.5882312), wk = 0.0031847 k( 56) = ( -0.2714286 0.1682122 0.5882312), wk = 0.0031847 k( 57) = ( -0.2857143 0.1770654 0.5882312), wk = 0.0031847 k( 58) = ( -0.3000000 0.1859187 0.5882312), wk = 0.0031847 k( 59) = ( -0.3142857 0.1947720 0.5882312), wk = 0.0031847 k( 60) = ( -0.3285714 0.2036252 0.5882312), wk = 0.0031847 k( 61) = ( -0.3428571 0.2124785 0.5882312), wk = 0.0031847 k( 62) = ( -0.3571429 0.2213318 0.5882312), wk = 0.0031847 k( 63) = ( -0.3714286 0.2301850 0.5882312), wk = 0.0031847 k( 64) = ( -0.3857143 0.2390383 0.5882312), wk = 0.0031847 k( 65) = ( -0.4000000 0.2478916 0.5882312), wk = 0.0031847 k( 66) = ( -0.4142857 0.2567449 0.5882312), wk = 0.0031847 k( 67) = ( -0.4285714 0.2655981 0.5882312), wk = 0.0031847 k( 68) = ( -0.4428571 0.2744514 0.5882312), wk = 0.0031847 k( 69) = ( -0.4571429 0.2833047 0.5882312), wk = 0.0031847 k( 70) = ( -0.4714286 0.2921579 0.5882312), wk = 0.0031847 k( 71) = ( -0.4857143 0.3010112 0.5882312), wk = 0.0031847 k( 72) = ( -0.5000000 0.3098645 0.5882312), wk = 0.0031847 k( 73) = ( -0.5000000 0.3098645 0.5882312), wk = 0.0031847 k( 74) = ( -0.4900000 0.3036672 0.5764666), wk = 0.0031847 k( 75) = ( -0.4800000 0.2974699 0.5647020), wk = 0.0031847 k( 76) = ( -0.4700000 0.2912726 0.5529374), wk = 0.0031847 k( 77) = ( -0.4600000 0.2850753 0.5411727), wk = 0.0031847 k( 78) = ( -0.4500000 0.2788780 0.5294081), wk = 0.0031847 k( 79) = ( -0.4400000 0.2726808 0.5176435), wk = 0.0031847 k( 80) = ( -0.4300000 0.2664835 0.5058789), wk = 0.0031847 k( 81) = ( -0.4200000 0.2602862 0.4941142), wk = 0.0031847 k( 82) = ( -0.4100000 0.2540889 0.4823496), wk = 0.0031847 k( 83) = ( -0.4000000 0.2478916 0.4705850), wk = 0.0031847 k( 84) = ( -0.3900000 0.2416943 0.4588204), wk = 0.0031847 k( 85) = ( -0.3800000 0.2354970 0.4470557), wk = 0.0031847 k( 86) = ( -0.3700000 0.2292997 0.4352911), wk = 0.0031847 k( 87) = ( -0.3600000 0.2231024 0.4235265), wk = 0.0031847 k( 88) = ( -0.3500000 0.2169051 0.4117619), wk = 0.0031847 k( 89) = ( -0.3400000 0.2107079 0.3999972), wk = 0.0031847 k( 90) = ( -0.3300000 0.2045106 0.3882326), wk = 0.0031847 k( 91) = ( -0.3200000 0.1983133 0.3764680), wk = 0.0031847 k( 92) = ( -0.3100000 0.1921160 0.3647034), wk = 0.0031847 k( 93) = ( -0.3000000 0.1859187 0.3529387), wk = 0.0031847 k( 94) = ( -0.2900000 0.1797214 0.3411741), wk = 0.0031847 k( 95) = ( -0.2800000 0.1735241 0.3294095), wk = 0.0031847 k( 96) = ( -0.2700000 0.1673268 0.3176449), wk = 0.0031847 k( 97) = ( -0.2600000 0.1611295 0.3058802), wk = 0.0031847 k( 98) = ( -0.2500000 0.1549322 0.2941156), wk = 0.0031847 k( 99) = ( -0.2400000 0.1487350 0.2823510), wk = 0.0031847 k( 100) = ( -0.2300000 0.1425377 0.2705864), wk = 0.0031847 k( 101) = ( -0.2200000 0.1363404 0.2588217), wk = 0.0031847 k( 102) = ( -0.2100000 0.1301431 0.2470571), wk = 0.0031847 k( 103) = ( -0.2000000 0.1239458 0.2352925), wk = 0.0031847 k( 104) = ( -0.1900000 0.1177485 0.2235279), wk = 0.0031847 k( 105) = ( -0.1800000 0.1115512 0.2117632), wk = 0.0031847 k( 106) = ( -0.1700000 0.1053539 0.1999986), wk = 0.0031847 k( 107) = ( -0.1600000 0.0991566 0.1882340), wk = 0.0031847 k( 108) = ( -0.1500000 0.0929593 0.1764694), wk = 0.0031847 k( 109) = ( -0.1400000 0.0867621 0.1647047), wk = 0.0031847 k( 110) = ( -0.1300000 0.0805648 0.1529401), wk = 0.0031847 k( 111) = ( -0.1200000 0.0743675 0.1411755), wk = 0.0031847 k( 112) = ( -0.1100000 0.0681702 0.1294109), wk = 0.0031847 k( 113) = ( -0.1000000 0.0619729 0.1176462), wk = 0.0031847 k( 114) = ( -0.0900000 0.0557756 0.1058816), wk = 0.0031847 k( 115) = ( -0.0800000 0.0495783 0.0941170), wk = 0.0031847 k( 116) = ( -0.0700000 0.0433810 0.0823524), wk = 0.0031847 k( 117) = ( -0.0600000 0.0371837 0.0705877), wk = 0.0031847 k( 118) = ( -0.0500000 0.0309864 0.0588231), wk = 0.0031847 k( 119) = ( -0.0400000 0.0247892 0.0470585), wk = 0.0031847 k( 120) = ( -0.0300000 0.0185919 0.0352939), wk = 0.0031847 k( 121) = ( -0.0200000 0.0123946 0.0235292), wk = 0.0031847 k( 122) = ( -0.0100000 0.0061973 0.0117646), wk = 0.0031847 k( 123) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 124) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 125) = ( 0.0088406 0.0142653 -0.0000000), wk = 0.0031847 k( 126) = ( 0.0176813 0.0285307 -0.0000000), wk = 0.0031847 k( 127) = ( 0.0265219 0.0427960 -0.0000000), wk = 0.0031847 k( 128) = ( 0.0353626 0.0570613 -0.0000000), wk = 0.0031847 k( 129) = ( 0.0442032 0.0713267 -0.0000000), wk = 0.0031847 k( 130) = ( 0.0530438 0.0855920 -0.0000000), wk = 0.0031847 k( 131) = ( 0.0618845 0.0998573 -0.0000000), wk = 0.0031847 k( 132) = ( 0.0707251 0.1141227 -0.0000000), wk = 0.0031847 k( 133) = ( 0.0795658 0.1283880 -0.0000000), wk = 0.0031847 k( 134) = ( 0.0884064 0.1426533 -0.0000000), wk = 0.0031847 k( 135) = ( 0.0972470 0.1569187 -0.0000000), wk = 0.0031847 k( 136) = ( 0.1060877 0.1711840 -0.0000000), wk = 0.0031847 k( 137) = ( 0.1149283 0.1854493 -0.0000000), wk = 0.0031847 k( 138) = ( 0.1237690 0.1997147 -0.0000000), wk = 0.0031847 k( 139) = ( 0.1326096 0.2139800 -0.0000000), wk = 0.0031847 k( 140) = ( 0.1414502 0.2282453 -0.0000000), wk = 0.0031847 k( 141) = ( 0.1502909 0.2425107 -0.0000000), wk = 0.0031847 k( 142) = ( 0.1591315 0.2567760 -0.0000000), wk = 0.0031847 k( 143) = ( 0.1679722 0.2710413 -0.0000000), wk = 0.0031847 k( 144) = ( 0.1768128 0.2853067 -0.0000000), wk = 0.0031847 k( 145) = ( 0.1856534 0.2995720 -0.0000000), wk = 0.0031847 k( 146) = ( 0.1944941 0.3138373 -0.0000000), wk = 0.0031847 k( 147) = ( 0.2033347 0.3281026 -0.0000000), wk = 0.0031847 k( 148) = ( 0.2121754 0.3423680 -0.0000000), wk = 0.0031847 k( 149) = ( 0.2210160 0.3566333 -0.0000000), wk = 0.0031847 k( 150) = ( 0.2298566 0.3708986 -0.0000000), wk = 0.0031847 k( 151) = ( 0.2386973 0.3851640 -0.0000000), wk = 0.0031847 k( 152) = ( 0.2475379 0.3994293 -0.0000000), wk = 0.0031847 k( 153) = ( 0.2563786 0.4136946 -0.0000000), wk = 0.0031847 k( 154) = ( 0.2652192 0.4279600 -0.0000000), wk = 0.0031847 k( 155) = ( 0.2740598 0.4422253 -0.0000000), wk = 0.0031847 k( 156) = ( 0.2829005 0.4564906 -0.0000000), wk = 0.0031847 k( 157) = ( 0.2917411 0.4707560 -0.0000000), wk = 0.0031847 k( 158) = ( 0.3005818 0.4850213 -0.0000000), wk = 0.0031847 k( 159) = ( 0.3094224 0.4992866 -0.0000000), wk = 0.0031847 k( 160) = ( 0.3182630 0.5135520 -0.0000000), wk = 0.0031847 k( 161) = ( 0.3271037 0.5278173 -0.0000000), wk = 0.0031847 k( 162) = ( 0.3359443 0.5420826 -0.0000000), wk = 0.0031847 k( 163) = ( 0.3447850 0.5563480 -0.0000000), wk = 0.0031847 k( 164) = ( 0.3536256 0.5706133 -0.0000000), wk = 0.0031847 k( 165) = ( 0.3624662 0.5848786 -0.0000000), wk = 0.0031847 k( 166) = ( 0.3713069 0.5991440 -0.0000000), wk = 0.0031847 k( 167) = ( 0.3801475 0.6134093 -0.0000000), wk = 0.0031847 k( 168) = ( 0.3889882 0.6276746 -0.0000000), wk = 0.0031847 k( 169) = ( 0.3978288 0.6419400 -0.0000000), wk = 0.0031847 k( 170) = ( 0.4066694 0.6562053 -0.0000000), wk = 0.0031847 k( 171) = ( 0.4155101 0.6704706 -0.0000000), wk = 0.0031847 k( 172) = ( 0.4243507 0.6847360 -0.0000000), wk = 0.0031847 k( 173) = ( 0.4331914 0.6990013 -0.0000000), wk = 0.0031847 k( 174) = ( 0.4420320 0.7132666 -0.0000000), wk = 0.0031847 k( 175) = ( 0.4420320 0.7132666 -0.0000000), wk = 0.0031847 k( 176) = ( 0.4373483 0.7057090 0.0143471), wk = 0.0031847 k( 177) = ( 0.4326646 0.6981513 0.0286942), wk = 0.0031847 k( 178) = ( 0.4279809 0.6905936 0.0430413), wk = 0.0031847 k( 179) = ( 0.4232972 0.6830360 0.0573884), wk = 0.0031847 k( 180) = ( 0.4186135 0.6754783 0.0717355), wk = 0.0031847 k( 181) = ( 0.4139298 0.6679206 0.0860826), wk = 0.0031847 k( 182) = ( 0.4092460 0.6603629 0.1004297), wk = 0.0031847 k( 183) = ( 0.4045624 0.6528053 0.1147768), wk = 0.0031847 k( 184) = ( 0.3998786 0.6452476 0.1291239), wk = 0.0031847 k( 185) = ( 0.3951949 0.6376899 0.1434710), wk = 0.0031847 k( 186) = ( 0.3905112 0.6301323 0.1578181), wk = 0.0031847 k( 187) = ( 0.3858275 0.6225746 0.1721653), wk = 0.0031847 k( 188) = ( 0.3811438 0.6150169 0.1865124), wk = 0.0031847 k( 189) = ( 0.3764601 0.6074592 0.2008595), wk = 0.0031847 k( 190) = ( 0.3717764 0.5999016 0.2152066), wk = 0.0031847 k( 191) = ( 0.3670927 0.5923439 0.2295537), wk = 0.0031847 k( 192) = ( 0.3624090 0.5847862 0.2439008), wk = 0.0031847 k( 193) = ( 0.3577253 0.5772286 0.2582479), wk = 0.0031847 k( 194) = ( 0.3530416 0.5696709 0.2725950), wk = 0.0031847 k( 195) = ( 0.3483579 0.5621132 0.2869421), wk = 0.0031847 k( 196) = ( 0.3436742 0.5545556 0.3012892), wk = 0.0031847 k( 197) = ( 0.3389904 0.5469979 0.3156363), wk = 0.0031847 k( 198) = ( 0.3343067 0.5394402 0.3299834), wk = 0.0031847 k( 199) = ( 0.3296230 0.5318825 0.3443305), wk = 0.0031847 k( 200) = ( 0.3249393 0.5243249 0.3586776), wk = 0.0031847 k( 201) = ( 0.3202556 0.5167672 0.3730247), wk = 0.0031847 k( 202) = ( 0.3155719 0.5092095 0.3873718), wk = 0.0031847 k( 203) = ( 0.3108882 0.5016519 0.4017189), wk = 0.0031847 k( 204) = ( 0.3062045 0.4940942 0.4160660), wk = 0.0031847 k( 205) = ( 0.3015208 0.4865365 0.4304131), wk = 0.0031847 k( 206) = ( 0.2968371 0.4789788 0.4447602), wk = 0.0031847 k( 207) = ( 0.2921534 0.4714212 0.4591073), wk = 0.0031847 k( 208) = ( 0.2874697 0.4638635 0.4734544), wk = 0.0031847 k( 209) = ( 0.2827860 0.4563058 0.4878015), wk = 0.0031847 k( 210) = ( 0.2781022 0.4487482 0.5021486), wk = 0.0031847 k( 211) = ( 0.2734185 0.4411905 0.5164957), wk = 0.0031847 k( 212) = ( 0.2687348 0.4336328 0.5308428), wk = 0.0031847 k( 213) = ( 0.2640511 0.4260752 0.5451899), wk = 0.0031847 k( 214) = ( 0.2593674 0.4185175 0.5595370), wk = 0.0031847 k( 215) = ( 0.2546837 0.4109598 0.5738841), wk = 0.0031847 k( 216) = ( 0.2500000 0.4034021 0.5882312), wk = 0.0031847 k( 217) = ( 0.2500000 0.4034021 0.5882312), wk = 0.0031847 k( 218) = ( 0.2400000 0.4095994 0.5764666), wk = 0.0031847 k( 219) = ( 0.2300000 0.4157967 0.5647020), wk = 0.0031847 k( 220) = ( 0.2200000 0.4219940 0.5529374), wk = 0.0031847 k( 221) = ( 0.2100000 0.4281913 0.5411727), wk = 0.0031847 k( 222) = ( 0.2000000 0.4343886 0.5294081), wk = 0.0031847 k( 223) = ( 0.1900000 0.4405859 0.5176435), wk = 0.0031847 k( 224) = ( 0.1800000 0.4467832 0.5058789), wk = 0.0031847 k( 225) = ( 0.1700000 0.4529805 0.4941142), wk = 0.0031847 k( 226) = ( 0.1600000 0.4591778 0.4823496), wk = 0.0031847 k( 227) = ( 0.1500000 0.4653750 0.4705850), wk = 0.0031847 k( 228) = ( 0.1400000 0.4715723 0.4588204), wk = 0.0031847 k( 229) = ( 0.1300000 0.4777696 0.4470557), wk = 0.0031847 k( 230) = ( 0.1200000 0.4839669 0.4352911), wk = 0.0031847 k( 231) = ( 0.1100000 0.4901642 0.4235265), wk = 0.0031847 k( 232) = ( 0.1000000 0.4963615 0.4117619), wk = 0.0031847 k( 233) = ( 0.0900000 0.5025588 0.3999972), wk = 0.0031847 k( 234) = ( 0.0800000 0.5087561 0.3882326), wk = 0.0031847 k( 235) = ( 0.0700000 0.5149534 0.3764680), wk = 0.0031847 k( 236) = ( 0.0600000 0.5211507 0.3647034), wk = 0.0031847 k( 237) = ( 0.0500000 0.5273479 0.3529387), wk = 0.0031847 k( 238) = ( 0.0400000 0.5335452 0.3411741), wk = 0.0031847 k( 239) = ( 0.0300000 0.5397425 0.3294095), wk = 0.0031847 k( 240) = ( 0.0200000 0.5459398 0.3176449), wk = 0.0031847 k( 241) = ( 0.0100000 0.5521371 0.3058802), wk = 0.0031847 k( 242) = ( 0.0000000 0.5583344 0.2941156), wk = 0.0031847 k( 243) = ( 0.0000000 0.5583344 0.2941156), wk = 0.0031847 k( 244) = ( -0.0133949 0.5536395 0.3030282), wk = 0.0031847 k( 245) = ( -0.0267898 0.5489446 0.3119408), wk = 0.0031847 k( 246) = ( -0.0401847 0.5442496 0.3208534), wk = 0.0031847 k( 247) = ( -0.0535796 0.5395547 0.3297660), wk = 0.0031847 k( 248) = ( -0.0669745 0.5348598 0.3386786), wk = 0.0031847 k( 249) = ( -0.0803695 0.5301649 0.3475912), wk = 0.0031847 k( 250) = ( -0.0937644 0.5254700 0.3565038), wk = 0.0031847 k( 251) = ( -0.1071593 0.5207751 0.3654164), wk = 0.0031847 k( 252) = ( -0.1205542 0.5160801 0.3743290), wk = 0.0031847 k( 253) = ( -0.1339491 0.5113852 0.3832416), wk = 0.0031847 k( 254) = ( -0.1473440 0.5066903 0.3921542), wk = 0.0031847 k( 255) = ( -0.1607389 0.5019954 0.4010668), wk = 0.0031847 k( 256) = ( -0.1741338 0.4973005 0.4099794), wk = 0.0031847 k( 257) = ( -0.1875287 0.4926056 0.4188919), wk = 0.0031847 k( 258) = ( -0.2009236 0.4879106 0.4278045), wk = 0.0031847 k( 259) = ( -0.2143185 0.4832157 0.4367171), wk = 0.0031847 k( 260) = ( -0.2277135 0.4785208 0.4456297), wk = 0.0031847 k( 261) = ( -0.2411084 0.4738259 0.4545423), wk = 0.0031847 k( 262) = ( -0.2545033 0.4691310 0.4634549), wk = 0.0031847 k( 263) = ( -0.2678982 0.4644361 0.4723675), wk = 0.0031847 k( 264) = ( -0.2812931 0.4597411 0.4812801), wk = 0.0031847 k( 265) = ( -0.2946880 0.4550462 0.4901927), wk = 0.0031847 k( 266) = ( -0.3080829 0.4503513 0.4991053), wk = 0.0031847 k( 267) = ( -0.3214778 0.4456564 0.5080179), wk = 0.0031847 k( 268) = ( -0.3348727 0.4409615 0.5169305), wk = 0.0031847 k( 269) = ( -0.3482676 0.4362666 0.5258431), wk = 0.0031847 k( 270) = ( -0.3616626 0.4315716 0.5347557), wk = 0.0031847 k( 271) = ( -0.3750575 0.4268767 0.5436683), wk = 0.0031847 k( 272) = ( -0.3884524 0.4221818 0.5525809), wk = 0.0031847 k( 273) = ( -0.4018473 0.4174869 0.5614935), wk = 0.0031847 k( 274) = ( -0.4152422 0.4127920 0.5704061), wk = 0.0031847 k( 275) = ( -0.4286371 0.4080971 0.5793187), wk = 0.0031847 k( 276) = ( -0.4420320 0.4034021 0.5882312), wk = 0.0031847 k( 277) = ( -0.4420320 0.4034021 0.5882312), wk = 0.0031847 k( 278) = ( -0.4503131 0.3900396 0.5882312), wk = 0.0031847 k( 279) = ( -0.4585943 0.3766771 0.5882312), wk = 0.0031847 k( 280) = ( -0.4668754 0.3633146 0.5882312), wk = 0.0031847 k( 281) = ( -0.4751566 0.3499521 0.5882312), wk = 0.0031847 k( 282) = ( -0.4834377 0.3365895 0.5882312), wk = 0.0031847 k( 283) = ( -0.4917189 0.3232270 0.5882312), wk = 0.0031847 k( 284) = ( -0.5000000 0.3098645 0.5882312), wk = 0.0031847 k( 285) = ( 0.0000000 0.0000000 0.5882312), wk = 0.0031847 k( 286) = ( 0.0086207 0.0139104 0.5882312), wk = 0.0031847 k( 287) = ( 0.0172414 0.0278208 0.5882312), wk = 0.0031847 k( 288) = ( 0.0258621 0.0417313 0.5882312), wk = 0.0031847 k( 289) = ( 0.0344828 0.0556417 0.5882312), wk = 0.0031847 k( 290) = ( 0.0431035 0.0695521 0.5882312), wk = 0.0031847 k( 291) = ( 0.0517241 0.0834625 0.5882312), wk = 0.0031847 k( 292) = ( 0.0603448 0.0973729 0.5882312), wk = 0.0031847 k( 293) = ( 0.0689655 0.1112834 0.5882312), wk = 0.0031847 k( 294) = ( 0.0775862 0.1251938 0.5882312), wk = 0.0031847 k( 295) = ( 0.0862069 0.1391042 0.5882312), wk = 0.0031847 k( 296) = ( 0.0948276 0.1530146 0.5882312), wk = 0.0031847 k( 297) = ( 0.1034483 0.1669250 0.5882312), wk = 0.0031847 k( 298) = ( 0.1120690 0.1808355 0.5882312), wk = 0.0031847 k( 299) = ( 0.1206897 0.1947459 0.5882312), wk = 0.0031847 k( 300) = ( 0.1293103 0.2086563 0.5882312), wk = 0.0031847 k( 301) = ( 0.1379310 0.2225667 0.5882312), wk = 0.0031847 k( 302) = ( 0.1465517 0.2364771 0.5882312), wk = 0.0031847 k( 303) = ( 0.1551724 0.2503875 0.5882312), wk = 0.0031847 k( 304) = ( 0.1637931 0.2642980 0.5882312), wk = 0.0031847 k( 305) = ( 0.1724138 0.2782084 0.5882312), wk = 0.0031847 k( 306) = ( 0.1810345 0.2921188 0.5882312), wk = 0.0031847 k( 307) = ( 0.1896552 0.3060292 0.5882312), wk = 0.0031847 k( 308) = ( 0.1982759 0.3199396 0.5882312), wk = 0.0031847 k( 309) = ( 0.2068966 0.3338500 0.5882312), wk = 0.0031847 k( 310) = ( 0.2155172 0.3477605 0.5882312), wk = 0.0031847 k( 311) = ( 0.2241379 0.3616709 0.5882312), wk = 0.0031847 k( 312) = ( 0.2327586 0.3755813 0.5882312), wk = 0.0031847 k( 313) = ( 0.2413793 0.3894917 0.5882312), wk = 0.0031847 k( 314) = ( 0.2500000 0.4034021 0.5882312), wk = 0.0031847 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 2) = ( 0.0000000 0.0000000 0.0142857), wk = 0.0031847 k( 3) = ( 0.0000000 0.0000000 0.0285714), wk = 0.0031847 k( 4) = ( 0.0000000 0.0000000 0.0428571), wk = 0.0031847 k( 5) = ( 0.0000000 0.0000000 0.0571429), wk = 0.0031847 k( 6) = ( 0.0000000 0.0000000 0.0714286), wk = 0.0031847 k( 7) = ( 0.0000000 0.0000000 0.0857143), wk = 0.0031847 k( 8) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0031847 k( 9) = ( 0.0000000 0.0000000 0.1142857), wk = 0.0031847 k( 10) = ( 0.0000000 0.0000000 0.1285714), wk = 0.0031847 k( 11) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0031847 k( 12) = ( 0.0000000 0.0000000 0.1571429), wk = 0.0031847 k( 13) = ( 0.0000000 0.0000000 0.1714286), wk = 0.0031847 k( 14) = ( 0.0000000 0.0000000 0.1857143), wk = 0.0031847 k( 15) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0031847 k( 16) = ( 0.0000000 0.0000000 0.2142857), wk = 0.0031847 k( 17) = ( 0.0000000 0.0000000 0.2285714), wk = 0.0031847 k( 18) = ( 0.0000000 0.0000000 0.2428571), wk = 0.0031847 k( 19) = ( 0.0000000 0.0000000 0.2571429), wk = 0.0031847 k( 20) = ( 0.0000000 0.0000000 0.2714286), wk = 0.0031847 k( 21) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0031847 k( 22) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0031847 k( 23) = ( 0.0000000 0.0000000 0.3142857), wk = 0.0031847 k( 24) = ( 0.0000000 0.0000000 0.3285714), wk = 0.0031847 k( 25) = ( 0.0000000 0.0000000 0.3428571), wk = 0.0031847 k( 26) = ( 0.0000000 0.0000000 0.3571429), wk = 0.0031847 k( 27) = ( 0.0000000 0.0000000 0.3714286), wk = 0.0031847 k( 28) = ( 0.0000000 0.0000000 0.3857143), wk = 0.0031847 k( 29) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0031847 k( 30) = ( 0.0000000 0.0000000 0.4142857), wk = 0.0031847 k( 31) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0031847 k( 32) = ( 0.0000000 0.0000000 0.4428571), wk = 0.0031847 k( 33) = ( 0.0000000 0.0000000 0.4571429), wk = 0.0031847 k( 34) = ( 0.0000000 0.0000000 0.4714286), wk = 0.0031847 k( 35) = ( 0.0000000 0.0000000 0.4857143), wk = 0.0031847 k( 36) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031847 k( 37) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031847 k( 38) = ( -0.0142857 0.0142857 0.5000000), wk = 0.0031847 k( 39) = ( -0.0285714 0.0285714 0.5000000), wk = 0.0031847 k( 40) = ( -0.0428571 0.0428571 0.5000000), wk = 0.0031847 k( 41) = ( -0.0571429 0.0571429 0.5000000), wk = 0.0031847 k( 42) = ( -0.0714286 0.0714286 0.5000000), wk = 0.0031847 k( 43) = ( -0.0857143 0.0857143 0.5000000), wk = 0.0031847 k( 44) = ( -0.1000000 0.1000000 0.5000000), wk = 0.0031847 k( 45) = ( -0.1142857 0.1142857 0.5000000), wk = 0.0031847 k( 46) = ( -0.1285714 0.1285714 0.5000000), wk = 0.0031847 k( 47) = ( -0.1428571 0.1428571 0.5000000), wk = 0.0031847 k( 48) = ( -0.1571429 0.1571429 0.5000000), wk = 0.0031847 k( 49) = ( -0.1714286 0.1714286 0.5000000), wk = 0.0031847 k( 50) = ( -0.1857143 0.1857143 0.5000000), wk = 0.0031847 k( 51) = ( -0.2000000 0.2000000 0.5000000), wk = 0.0031847 k( 52) = ( -0.2142857 0.2142857 0.5000000), wk = 0.0031847 k( 53) = ( -0.2285714 0.2285714 0.5000000), wk = 0.0031847 k( 54) = ( -0.2428571 0.2428571 0.5000000), wk = 0.0031847 k( 55) = ( -0.2571429 0.2571429 0.5000000), wk = 0.0031847 k( 56) = ( -0.2714286 0.2714286 0.5000000), wk = 0.0031847 k( 57) = ( -0.2857143 0.2857143 0.5000000), wk = 0.0031847 k( 58) = ( -0.3000000 0.3000000 0.5000000), wk = 0.0031847 k( 59) = ( -0.3142857 0.3142857 0.5000000), wk = 0.0031847 k( 60) = ( -0.3285714 0.3285714 0.5000000), wk = 0.0031847 k( 61) = ( -0.3428571 0.3428571 0.5000000), wk = 0.0031847 k( 62) = ( -0.3571429 0.3571429 0.5000000), wk = 0.0031847 k( 63) = ( -0.3714286 0.3714286 0.5000000), wk = 0.0031847 k( 64) = ( -0.3857143 0.3857143 0.5000000), wk = 0.0031847 k( 65) = ( -0.4000000 0.4000000 0.5000000), wk = 0.0031847 k( 66) = ( -0.4142857 0.4142857 0.5000000), wk = 0.0031847 k( 67) = ( -0.4285714 0.4285714 0.5000000), wk = 0.0031847 k( 68) = ( -0.4428571 0.4428571 0.5000000), wk = 0.0031847 k( 69) = ( -0.4571429 0.4571429 0.5000000), wk = 0.0031847 k( 70) = ( -0.4714286 0.4714286 0.5000000), wk = 0.0031847 k( 71) = ( -0.4857143 0.4857143 0.5000000), wk = 0.0031847 k( 72) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0031847 k( 73) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0031847 k( 74) = ( -0.4900000 0.4900000 0.4900000), wk = 0.0031847 k( 75) = ( -0.4800000 0.4800000 0.4800000), wk = 0.0031847 k( 76) = ( -0.4700000 0.4700000 0.4700000), wk = 0.0031847 k( 77) = ( -0.4600000 0.4600000 0.4600000), wk = 0.0031847 k( 78) = ( -0.4500000 0.4500000 0.4500000), wk = 0.0031847 k( 79) = ( -0.4400000 0.4400000 0.4400000), wk = 0.0031847 k( 80) = ( -0.4300000 0.4300000 0.4300000), wk = 0.0031847 k( 81) = ( -0.4200000 0.4200000 0.4200000), wk = 0.0031847 k( 82) = ( -0.4100000 0.4100000 0.4100000), wk = 0.0031847 k( 83) = ( -0.4000000 0.4000000 0.4000000), wk = 0.0031847 k( 84) = ( -0.3900000 0.3900000 0.3900000), wk = 0.0031847 k( 85) = ( -0.3800000 0.3800000 0.3800000), wk = 0.0031847 k( 86) = ( -0.3700000 0.3700000 0.3700000), wk = 0.0031847 k( 87) = ( -0.3600000 0.3600000 0.3600000), wk = 0.0031847 k( 88) = ( -0.3500000 0.3500000 0.3500000), wk = 0.0031847 k( 89) = ( -0.3400000 0.3400000 0.3400000), wk = 0.0031847 k( 90) = ( -0.3300000 0.3300000 0.3300000), wk = 0.0031847 k( 91) = ( -0.3200000 0.3200000 0.3200000), wk = 0.0031847 k( 92) = ( -0.3100000 0.3100000 0.3100000), wk = 0.0031847 k( 93) = ( -0.3000000 0.3000000 0.3000000), wk = 0.0031847 k( 94) = ( -0.2900000 0.2900000 0.2900000), wk = 0.0031847 k( 95) = ( -0.2800000 0.2800000 0.2800000), wk = 0.0031847 k( 96) = ( -0.2700000 0.2700000 0.2700000), wk = 0.0031847 k( 97) = ( -0.2600000 0.2600000 0.2600000), wk = 0.0031847 k( 98) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0031847 k( 99) = ( -0.2400000 0.2400000 0.2400000), wk = 0.0031847 k( 100) = ( -0.2300000 0.2300000 0.2300000), wk = 0.0031847 k( 101) = ( -0.2200000 0.2200000 0.2200000), wk = 0.0031847 k( 102) = ( -0.2100000 0.2100000 0.2100000), wk = 0.0031847 k( 103) = ( -0.2000000 0.2000000 0.2000000), wk = 0.0031847 k( 104) = ( -0.1900000 0.1900000 0.1900000), wk = 0.0031847 k( 105) = ( -0.1800000 0.1800000 0.1800000), wk = 0.0031847 k( 106) = ( -0.1700000 0.1700000 0.1700000), wk = 0.0031847 k( 107) = ( -0.1600000 0.1600000 0.1600000), wk = 0.0031847 k( 108) = ( -0.1500000 0.1500000 0.1500000), wk = 0.0031847 k( 109) = ( -0.1400000 0.1400000 0.1400000), wk = 0.0031847 k( 110) = ( -0.1300000 0.1300000 0.1300000), wk = 0.0031847 k( 111) = ( -0.1200000 0.1200000 0.1200000), wk = 0.0031847 k( 112) = ( -0.1100000 0.1100000 0.1100000), wk = 0.0031847 k( 113) = ( -0.1000000 0.1000000 0.1000000), wk = 0.0031847 k( 114) = ( -0.0900000 0.0900000 0.0900000), wk = 0.0031847 k( 115) = ( -0.0800000 0.0800000 0.0800000), wk = 0.0031847 k( 116) = ( -0.0700000 0.0700000 0.0700000), wk = 0.0031847 k( 117) = ( -0.0600000 0.0600000 0.0600000), wk = 0.0031847 k( 118) = ( -0.0500000 0.0500000 0.0500000), wk = 0.0031847 k( 119) = ( -0.0400000 0.0400000 0.0400000), wk = 0.0031847 k( 120) = ( -0.0300000 0.0300000 0.0300000), wk = 0.0031847 k( 121) = ( -0.0200000 0.0200000 0.0200000), wk = 0.0031847 k( 122) = ( -0.0100000 0.0100000 0.0100000), wk = 0.0031847 k( 123) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 124) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 125) = ( 0.0088406 0.0088406 -0.0088406), wk = 0.0031847 k( 126) = ( 0.0176813 0.0176813 -0.0176813), wk = 0.0031847 k( 127) = ( 0.0265219 0.0265219 -0.0265219), wk = 0.0031847 k( 128) = ( 0.0353626 0.0353626 -0.0353626), wk = 0.0031847 k( 129) = ( 0.0442032 0.0442032 -0.0442032), wk = 0.0031847 k( 130) = ( 0.0530438 0.0530438 -0.0530438), wk = 0.0031847 k( 131) = ( 0.0618845 0.0618845 -0.0618845), wk = 0.0031847 k( 132) = ( 0.0707251 0.0707251 -0.0707251), wk = 0.0031847 k( 133) = ( 0.0795658 0.0795658 -0.0795658), wk = 0.0031847 k( 134) = ( 0.0884064 0.0884064 -0.0884064), wk = 0.0031847 k( 135) = ( 0.0972470 0.0972470 -0.0972470), wk = 0.0031847 k( 136) = ( 0.1060877 0.1060877 -0.1060877), wk = 0.0031847 k( 137) = ( 0.1149283 0.1149283 -0.1149283), wk = 0.0031847 k( 138) = ( 0.1237690 0.1237690 -0.1237690), wk = 0.0031847 k( 139) = ( 0.1326096 0.1326096 -0.1326096), wk = 0.0031847 k( 140) = ( 0.1414502 0.1414502 -0.1414502), wk = 0.0031847 k( 141) = ( 0.1502909 0.1502909 -0.1502909), wk = 0.0031847 k( 142) = ( 0.1591315 0.1591315 -0.1591315), wk = 0.0031847 k( 143) = ( 0.1679722 0.1679722 -0.1679722), wk = 0.0031847 k( 144) = ( 0.1768128 0.1768128 -0.1768128), wk = 0.0031847 k( 145) = ( 0.1856534 0.1856534 -0.1856534), wk = 0.0031847 k( 146) = ( 0.1944941 0.1944941 -0.1944941), wk = 0.0031847 k( 147) = ( 0.2033347 0.2033347 -0.2033347), wk = 0.0031847 k( 148) = ( 0.2121754 0.2121754 -0.2121754), wk = 0.0031847 k( 149) = ( 0.2210160 0.2210160 -0.2210160), wk = 0.0031847 k( 150) = ( 0.2298566 0.2298566 -0.2298566), wk = 0.0031847 k( 151) = ( 0.2386973 0.2386973 -0.2386973), wk = 0.0031847 k( 152) = ( 0.2475379 0.2475379 -0.2475379), wk = 0.0031847 k( 153) = ( 0.2563786 0.2563786 -0.2563786), wk = 0.0031847 k( 154) = ( 0.2652192 0.2652192 -0.2652192), wk = 0.0031847 k( 155) = ( 0.2740598 0.2740598 -0.2740598), wk = 0.0031847 k( 156) = ( 0.2829005 0.2829005 -0.2829005), wk = 0.0031847 k( 157) = ( 0.2917411 0.2917411 -0.2917411), wk = 0.0031847 k( 158) = ( 0.3005818 0.3005818 -0.3005818), wk = 0.0031847 k( 159) = ( 0.3094224 0.3094224 -0.3094224), wk = 0.0031847 k( 160) = ( 0.3182630 0.3182630 -0.3182630), wk = 0.0031847 k( 161) = ( 0.3271037 0.3271037 -0.3271037), wk = 0.0031847 k( 162) = ( 0.3359443 0.3359443 -0.3359443), wk = 0.0031847 k( 163) = ( 0.3447850 0.3447850 -0.3447850), wk = 0.0031847 k( 164) = ( 0.3536256 0.3536256 -0.3536256), wk = 0.0031847 k( 165) = ( 0.3624662 0.3624662 -0.3624662), wk = 0.0031847 k( 166) = ( 0.3713069 0.3713069 -0.3713069), wk = 0.0031847 k( 167) = ( 0.3801475 0.3801475 -0.3801475), wk = 0.0031847 k( 168) = ( 0.3889882 0.3889882 -0.3889882), wk = 0.0031847 k( 169) = ( 0.3978288 0.3978288 -0.3978288), wk = 0.0031847 k( 170) = ( 0.4066694 0.4066694 -0.4066694), wk = 0.0031847 k( 171) = ( 0.4155101 0.4155101 -0.4155101), wk = 0.0031847 k( 172) = ( 0.4243507 0.4243507 -0.4243507), wk = 0.0031847 k( 173) = ( 0.4331914 0.4331914 -0.4331914), wk = 0.0031847 k( 174) = ( 0.4420320 0.4420320 -0.4420320), wk = 0.0031847 k( 175) = ( 0.4420320 0.4420320 -0.4420320), wk = 0.0031847 k( 176) = ( 0.4373483 0.4373483 -0.4251532), wk = 0.0031847 k( 177) = ( 0.4326646 0.4326646 -0.4082744), wk = 0.0031847 k( 178) = ( 0.4279809 0.4279809 -0.3913955), wk = 0.0031847 k( 179) = ( 0.4232972 0.4232972 -0.3745167), wk = 0.0031847 k( 180) = ( 0.4186135 0.4186135 -0.3576379), wk = 0.0031847 k( 181) = ( 0.4139298 0.4139298 -0.3407590), wk = 0.0031847 k( 182) = ( 0.4092460 0.4092460 -0.3238802), wk = 0.0031847 k( 183) = ( 0.4045624 0.4045624 -0.3070014), wk = 0.0031847 k( 184) = ( 0.3998786 0.3998786 -0.2901225), wk = 0.0031847 k( 185) = ( 0.3951949 0.3951949 -0.2732437), wk = 0.0031847 k( 186) = ( 0.3905112 0.3905112 -0.2563649), wk = 0.0031847 k( 187) = ( 0.3858275 0.3858275 -0.2394860), wk = 0.0031847 k( 188) = ( 0.3811438 0.3811438 -0.2226072), wk = 0.0031847 k( 189) = ( 0.3764601 0.3764601 -0.2057284), wk = 0.0031847 k( 190) = ( 0.3717764 0.3717764 -0.1888496), wk = 0.0031847 k( 191) = ( 0.3670927 0.3670927 -0.1719707), wk = 0.0031847 k( 192) = ( 0.3624090 0.3624090 -0.1550919), wk = 0.0031847 k( 193) = ( 0.3577253 0.3577253 -0.1382131), wk = 0.0031847 k( 194) = ( 0.3530416 0.3530416 -0.1213342), wk = 0.0031847 k( 195) = ( 0.3483579 0.3483579 -0.1044554), wk = 0.0031847 k( 196) = ( 0.3436742 0.3436742 -0.0875766), wk = 0.0031847 k( 197) = ( 0.3389904 0.3389904 -0.0706978), wk = 0.0031847 k( 198) = ( 0.3343067 0.3343067 -0.0538189), wk = 0.0031847 k( 199) = ( 0.3296230 0.3296230 -0.0369401), wk = 0.0031847 k( 200) = ( 0.3249393 0.3249393 -0.0200613), wk = 0.0031847 k( 201) = ( 0.3202556 0.3202556 -0.0031824), wk = 0.0031847 k( 202) = ( 0.3155719 0.3155719 0.0136964), wk = 0.0031847 k( 203) = ( 0.3108882 0.3108882 0.0305752), wk = 0.0031847 k( 204) = ( 0.3062045 0.3062045 0.0474540), wk = 0.0031847 k( 205) = ( 0.3015208 0.3015208 0.0643329), wk = 0.0031847 k( 206) = ( 0.2968371 0.2968371 0.0812117), wk = 0.0031847 k( 207) = ( 0.2921534 0.2921534 0.0980905), wk = 0.0031847 k( 208) = ( 0.2874697 0.2874697 0.1149694), wk = 0.0031847 k( 209) = ( 0.2827860 0.2827860 0.1318482), wk = 0.0031847 k( 210) = ( 0.2781022 0.2781022 0.1487270), wk = 0.0031847 k( 211) = ( 0.2734185 0.2734185 0.1656058), wk = 0.0031847 k( 212) = ( 0.2687348 0.2687348 0.1824847), wk = 0.0031847 k( 213) = ( 0.2640511 0.2640511 0.1993635), wk = 0.0031847 k( 214) = ( 0.2593674 0.2593674 0.2162423), wk = 0.0031847 k( 215) = ( 0.2546837 0.2546837 0.2331212), wk = 0.0031847 k( 216) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031847 k( 217) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031847 k( 218) = ( 0.2400000 0.2600000 0.2400000), wk = 0.0031847 k( 219) = ( 0.2300000 0.2700000 0.2300000), wk = 0.0031847 k( 220) = ( 0.2200000 0.2800000 0.2200000), wk = 0.0031847 k( 221) = ( 0.2100000 0.2900000 0.2100000), wk = 0.0031847 k( 222) = ( 0.2000000 0.3000000 0.2000000), wk = 0.0031847 k( 223) = ( 0.1900000 0.3100000 0.1900000), wk = 0.0031847 k( 224) = ( 0.1800000 0.3200000 0.1800000), wk = 0.0031847 k( 225) = ( 0.1700000 0.3300000 0.1700000), wk = 0.0031847 k( 226) = ( 0.1600000 0.3400000 0.1600000), wk = 0.0031847 k( 227) = ( 0.1500000 0.3500000 0.1500000), wk = 0.0031847 k( 228) = ( 0.1400000 0.3600000 0.1400000), wk = 0.0031847 k( 229) = ( 0.1300000 0.3700000 0.1300000), wk = 0.0031847 k( 230) = ( 0.1200000 0.3800000 0.1200000), wk = 0.0031847 k( 231) = ( 0.1100000 0.3900000 0.1100000), wk = 0.0031847 k( 232) = ( 0.1000000 0.4000000 0.1000000), wk = 0.0031847 k( 233) = ( 0.0900000 0.4100000 0.0900000), wk = 0.0031847 k( 234) = ( 0.0800000 0.4200000 0.0800000), wk = 0.0031847 k( 235) = ( 0.0700000 0.4300000 0.0700000), wk = 0.0031847 k( 236) = ( 0.0600000 0.4400000 0.0600000), wk = 0.0031847 k( 237) = ( 0.0500000 0.4500000 0.0500000), wk = 0.0031847 k( 238) = ( 0.0400000 0.4600000 0.0400000), wk = 0.0031847 k( 239) = ( 0.0300000 0.4700000 0.0300000), wk = 0.0031847 k( 240) = ( 0.0200000 0.4800000 0.0200000), wk = 0.0031847 k( 241) = ( 0.0100000 0.4900000 0.0100000), wk = 0.0031847 k( 242) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031847 k( 243) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031847 k( 244) = ( -0.0133949 0.5017566 0.0133949), wk = 0.0031847 k( 245) = ( -0.0267898 0.5035132 0.0267898), wk = 0.0031847 k( 246) = ( -0.0401847 0.5052698 0.0401847), wk = 0.0031847 k( 247) = ( -0.0535796 0.5070264 0.0535796), wk = 0.0031847 k( 248) = ( -0.0669745 0.5087830 0.0669745), wk = 0.0031847 k( 249) = ( -0.0803695 0.5105396 0.0803695), wk = 0.0031847 k( 250) = ( -0.0937644 0.5122962 0.0937644), wk = 0.0031847 k( 251) = ( -0.1071593 0.5140529 0.1071593), wk = 0.0031847 k( 252) = ( -0.1205542 0.5158095 0.1205542), wk = 0.0031847 k( 253) = ( -0.1339491 0.5175661 0.1339491), wk = 0.0031847 k( 254) = ( -0.1473440 0.5193227 0.1473440), wk = 0.0031847 k( 255) = ( -0.1607389 0.5210793 0.1607389), wk = 0.0031847 k( 256) = ( -0.1741338 0.5228359 0.1741338), wk = 0.0031847 k( 257) = ( -0.1875287 0.5245925 0.1875287), wk = 0.0031847 k( 258) = ( -0.2009236 0.5263491 0.2009236), wk = 0.0031847 k( 259) = ( -0.2143185 0.5281057 0.2143185), wk = 0.0031847 k( 260) = ( -0.2277135 0.5298623 0.2277135), wk = 0.0031847 k( 261) = ( -0.2411084 0.5316189 0.2411084), wk = 0.0031847 k( 262) = ( -0.2545033 0.5333755 0.2545033), wk = 0.0031847 k( 263) = ( -0.2678982 0.5351321 0.2678982), wk = 0.0031847 k( 264) = ( -0.2812931 0.5368887 0.2812931), wk = 0.0031847 k( 265) = ( -0.2946880 0.5386453 0.2946880), wk = 0.0031847 k( 266) = ( -0.3080829 0.5404019 0.3080829), wk = 0.0031847 k( 267) = ( -0.3214778 0.5421585 0.3214778), wk = 0.0031847 k( 268) = ( -0.3348727 0.5439152 0.3348727), wk = 0.0031847 k( 269) = ( -0.3482676 0.5456718 0.3482676), wk = 0.0031847 k( 270) = ( -0.3616626 0.5474284 0.3616626), wk = 0.0031847 k( 271) = ( -0.3750575 0.5491850 0.3750575), wk = 0.0031847 k( 272) = ( -0.3884524 0.5509416 0.3884524), wk = 0.0031847 k( 273) = ( -0.4018473 0.5526982 0.4018473), wk = 0.0031847 k( 274) = ( -0.4152422 0.5544548 0.4152422), wk = 0.0031847 k( 275) = ( -0.4286371 0.5562114 0.4286371), wk = 0.0031847 k( 276) = ( -0.4420320 0.5579680 0.4420320), wk = 0.0031847 k( 277) = ( -0.4420320 0.5579680 0.4420320), wk = 0.0031847 k( 278) = ( -0.4503131 0.5496869 0.4503131), wk = 0.0031847 k( 279) = ( -0.4585943 0.5414057 0.4585943), wk = 0.0031847 k( 280) = ( -0.4668754 0.5331246 0.4668754), wk = 0.0031847 k( 281) = ( -0.4751566 0.5248434 0.4751566), wk = 0.0031847 k( 282) = ( -0.4834377 0.5165623 0.4834377), wk = 0.0031847 k( 283) = ( -0.4917189 0.5082811 0.4917189), wk = 0.0031847 k( 284) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0031847 k( 285) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031847 k( 286) = ( 0.0086207 0.0086207 0.4913793), wk = 0.0031847 k( 287) = ( 0.0172414 0.0172414 0.4827586), wk = 0.0031847 k( 288) = ( 0.0258621 0.0258621 0.4741379), wk = 0.0031847 k( 289) = ( 0.0344828 0.0344828 0.4655172), wk = 0.0031847 k( 290) = ( 0.0431035 0.0431035 0.4568966), wk = 0.0031847 k( 291) = ( 0.0517241 0.0517241 0.4482759), wk = 0.0031847 k( 292) = ( 0.0603448 0.0603448 0.4396552), wk = 0.0031847 k( 293) = ( 0.0689655 0.0689655 0.4310345), wk = 0.0031847 k( 294) = ( 0.0775862 0.0775862 0.4224138), wk = 0.0031847 k( 295) = ( 0.0862069 0.0862069 0.4137931), wk = 0.0031847 k( 296) = ( 0.0948276 0.0948276 0.4051724), wk = 0.0031847 k( 297) = ( 0.1034483 0.1034483 0.3965517), wk = 0.0031847 k( 298) = ( 0.1120690 0.1120690 0.3879310), wk = 0.0031847 k( 299) = ( 0.1206897 0.1206897 0.3793103), wk = 0.0031847 k( 300) = ( 0.1293103 0.1293103 0.3706897), wk = 0.0031847 k( 301) = ( 0.1379310 0.1379310 0.3620690), wk = 0.0031847 k( 302) = ( 0.1465517 0.1465517 0.3534483), wk = 0.0031847 k( 303) = ( 0.1551724 0.1551724 0.3448276), wk = 0.0031847 k( 304) = ( 0.1637931 0.1637931 0.3362069), wk = 0.0031847 k( 305) = ( 0.1724138 0.1724138 0.3275862), wk = 0.0031847 k( 306) = ( 0.1810345 0.1810345 0.3189655), wk = 0.0031847 k( 307) = ( 0.1896552 0.1896552 0.3103448), wk = 0.0031847 k( 308) = ( 0.1982759 0.1982759 0.3017241), wk = 0.0031847 k( 309) = ( 0.2068966 0.2068966 0.2931035), wk = 0.0031847 k( 310) = ( 0.2155172 0.2155172 0.2844828), wk = 0.0031847 k( 311) = ( 0.2241379 0.2241379 0.2758621), wk = 0.0031847 k( 312) = ( 0.2327586 0.2327586 0.2672414), wk = 0.0031847 k( 313) = ( 0.2413793 0.2413793 0.2586207), wk = 0.0031847 k( 314) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031847 Dense grid: 47737 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 36815 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 274, 40) NL pseudopotentials 0.28 Mb ( 137, 132) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1327) G-vector shells 0.00 Mb ( 619) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.67 Mb ( 274, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.16 Mb ( 132, 2, 40) The potential is recalculated from file : ./Zr2Fe.save/charge-density.dat Starting wfc are 108 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.2 secs Computing kpt #: 2 total cpu time spent up to now is 2.9 secs Computing kpt #: 3 total cpu time spent up to now is 3.6 secs Computing kpt #: 4 total cpu time spent up to now is 4.3 secs Computing kpt #: 5 total cpu time spent up to now is 5.1 secs Computing kpt #: 6 total cpu time spent up to now is 5.8 secs Computing kpt #: 7 total cpu time spent up to now is 6.5 secs Computing kpt #: 8 total cpu time spent up to now is 7.2 secs Computing kpt #: 9 total cpu time spent up to now is 7.9 secs Computing kpt #: 10 total cpu time spent up to now is 8.6 secs Computing kpt #: 11 total cpu time spent up to now is 9.3 secs Computing kpt #: 12 total cpu time spent up to now is 10.0 secs Computing kpt #: 13 total cpu time spent up to now is 10.7 secs Computing kpt #: 14 total cpu time spent up to now is 11.3 secs Computing kpt #: 15 total cpu time spent up to now is 12.0 secs Computing kpt #: 16 total cpu time spent up to now is 12.6 secs Computing kpt #: 17 total cpu time spent up to now is 13.2 secs Computing kpt #: 18 total cpu time spent up to now is 14.1 secs Computing kpt #: 19 total cpu time spent up to now is 14.7 secs Computing kpt #: 20 total cpu time spent up to now is 15.3 secs Computing kpt #: 21 total cpu time spent up to now is 15.9 secs Computing kpt #: 22 total cpu time spent up to now is 16.6 secs Computing kpt #: 23 total cpu time spent up to now is 17.2 secs Computing kpt #: 24 total cpu time spent up to now is 17.8 secs Computing kpt #: 25 total cpu time spent up to now is 18.4 secs Computing kpt #: 26 total cpu time spent up to now is 19.0 secs Computing kpt #: 27 total cpu time spent up to now is 19.6 secs Computing kpt #: 28 total cpu time spent up to now is 20.2 secs Computing kpt #: 29 total cpu time spent up to now is 20.9 secs Computing kpt #: 30 total cpu time spent up to now is 21.5 secs Computing kpt #: 31 total cpu time spent up to now is 22.2 secs Computing kpt #: 32 total cpu time spent up to now is 22.8 secs Computing kpt #: 33 total cpu time spent up to now is 23.4 secs Computing kpt #: 34 total cpu time spent up to now is 24.0 secs Computing kpt #: 35 total cpu time spent up to now is 24.7 secs Computing kpt #: 36 total cpu time spent up to now is 25.3 secs Computing kpt #: 37 total cpu time spent up to now is 25.9 secs Computing kpt #: 38 total cpu time spent up to now is 26.5 secs Computing kpt #: 39 total cpu time spent up to now is 27.2 secs Computing kpt #: 40 total cpu time spent up to now is 27.9 secs Computing kpt #: 41 total cpu time spent up to now is 28.6 secs Computing kpt #: 42 total cpu time spent up to now is 29.4 secs Computing kpt #: 43 total cpu time spent up to now is 30.1 secs Computing kpt #: 44 total cpu time spent up to now is 30.7 secs Computing kpt #: 45 total cpu time spent up to now is 31.4 secs Computing kpt #: 46 total cpu time spent up to now is 32.0 secs Computing kpt #: 47 total cpu time spent up to now is 32.6 secs Computing kpt #: 48 total cpu time spent up to now is 33.3 secs Computing kpt #: 49 total cpu time spent up to now is 33.9 secs Computing kpt #: 50 total cpu time spent up to now is 34.6 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 36.0 secs Computing kpt #: 53 total cpu time spent up to now is 36.7 secs Computing kpt #: 54 total cpu time spent up to now is 37.4 secs Computing kpt #: 55 total cpu time spent up to now is 38.1 secs Computing kpt #: 56 total cpu time spent up to now is 38.8 secs Computing kpt #: 57 total cpu time spent up to now is 39.6 secs Computing kpt #: 58 total cpu time spent up to now is 40.3 secs Computing kpt #: 59 total cpu time spent up to now is 41.1 secs Computing kpt #: 60 total cpu time spent up to now is 41.9 secs Computing kpt #: 61 total cpu time spent up to now is 42.7 secs Computing kpt #: 62 total cpu time spent up to now is 43.6 secs Computing kpt #: 63 total cpu time spent up to now is 44.4 secs Computing kpt #: 64 total cpu time spent up to now is 45.5 secs Computing kpt #: 65 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 46.9 secs Computing kpt #: 66 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 48.3 secs Computing kpt #: 67 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 49.6 secs Computing kpt #: 68 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 50.9 secs Computing kpt #: 69 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 52.2 secs Computing kpt #: 70 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 53.5 secs Computing kpt #: 71 total cpu time spent up to now is 54.1 secs Computing kpt #: 72 total cpu time spent up to now is 54.8 secs Computing kpt #: 73 total cpu time spent up to now is 55.4 secs Computing kpt #: 74 total cpu time spent up to now is 56.1 secs Computing kpt #: 75 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 57.4 secs Computing kpt #: 76 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 58.8 secs Computing kpt #: 77 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 60.2 secs Computing kpt #: 78 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 61.6 secs Computing kpt #: 79 total cpu time spent up to now is 62.9 secs Computing kpt #: 80 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 64.2 secs Computing kpt #: 81 total cpu time spent up to now is 65.5 secs Computing kpt #: 82 total cpu time spent up to now is 66.6 secs Computing kpt #: 83 total cpu time spent up to now is 67.8 secs Computing kpt #: 84 total cpu time spent up to now is 69.1 secs Computing kpt #: 85 total cpu time spent up to now is 70.4 secs Computing kpt #: 86 total cpu time spent up to now is 71.6 secs Computing kpt #: 87 total cpu time spent up to now is 72.5 secs Computing kpt #: 88 total cpu time spent up to now is 73.4 secs Computing kpt #: 89 total cpu time spent up to now is 74.4 secs Computing kpt #: 90 total cpu time spent up to now is 75.2 secs Computing kpt #: 91 total cpu time spent up to now is 76.2 secs Computing kpt #: 92 total cpu time spent up to now is 77.0 secs Computing kpt #: 93 total cpu time spent up to now is 77.9 secs Computing kpt #: 94 total cpu time spent up to now is 78.7 secs Computing kpt #: 95 total cpu time spent up to now is 79.6 secs Computing kpt #: 96 total cpu time spent up to now is 80.5 secs Computing kpt #: 97 total cpu time spent up to now is 81.4 secs Computing kpt #: 98 total cpu time spent up to now is 82.3 secs Computing kpt #: 99 total cpu time spent up to now is 83.6 secs Computing kpt #: 100 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 85.0 secs Computing kpt #: 101 total cpu time spent up to now is 86.1 secs Computing kpt #: 102 total cpu time spent up to now is 87.1 secs Computing kpt #: 103 total cpu time spent up to now is 87.9 secs Computing kpt #: 104 total cpu time spent up to now is 88.7 secs Computing kpt #: 105 total cpu time spent up to now is 89.4 secs Computing kpt #: 106 total cpu time spent up to now is 90.1 secs Computing kpt #: 107 total cpu time spent up to now is 90.9 secs Computing kpt #: 108 total cpu time spent up to now is 91.6 secs Computing kpt #: 109 total cpu time spent up to now is 92.3 secs Computing kpt #: 110 total cpu time spent up to now is 93.0 secs Computing kpt #: 111 total cpu time spent up to now is 93.7 secs Computing kpt #: 112 total cpu time spent up to now is 94.5 secs Computing kpt #: 113 total cpu time spent up to now is 95.2 secs Computing kpt #: 114 total cpu time spent up to now is 96.0 secs Computing kpt #: 115 total cpu time spent up to now is 96.7 secs Computing kpt #: 116 total cpu time spent up to now is 97.4 secs Computing kpt #: 117 total cpu time spent up to now is 98.2 secs Computing kpt #: 118 total cpu time spent up to now is 98.9 secs Computing kpt #: 119 total cpu time spent up to now is 99.6 secs Computing kpt #: 120 total cpu time spent up to now is 100.4 secs Computing kpt #: 121 total cpu time spent up to now is 101.1 secs Computing kpt #: 122 total cpu time spent up to now is 101.8 secs Computing kpt #: 123 total cpu time spent up to now is 102.5 secs Computing kpt #: 124 total cpu time spent up to now is 103.1 secs Computing kpt #: 125 total cpu time spent up to now is 103.8 secs Computing kpt #: 126 total cpu time spent up to now is 104.7 secs Computing kpt #: 127 total cpu time spent up to now is 105.7 secs Computing kpt #: 128 total cpu time spent up to now is 106.6 secs Computing kpt #: 129 total cpu time spent up to now is 107.6 secs Computing kpt #: 130 total cpu time spent up to now is 108.5 secs Computing kpt #: 131 total cpu time spent up to now is 109.4 secs Computing kpt #: 132 total cpu time spent up to now is 110.4 secs Computing kpt #: 133 total cpu time spent up to now is 111.5 secs Computing kpt #: 134 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 112.8 secs Computing kpt #: 135 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 114.3 secs Computing kpt #: 136 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 115.7 secs Computing kpt #: 137 total cpu time spent up to now is 117.0 secs Computing kpt #: 138 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 118.4 secs Computing kpt #: 139 total cpu time spent up to now is 119.5 secs Computing kpt #: 140 total cpu time spent up to now is 120.7 secs Computing kpt #: 141 total cpu time spent up to now is 121.7 secs Computing kpt #: 142 total cpu time spent up to now is 123.1 secs Computing kpt #: 143 total cpu time spent up to now is 124.1 secs Computing kpt #: 144 total cpu time spent up to now is 125.1 secs Computing kpt #: 145 total cpu time spent up to now is 126.0 secs Computing kpt #: 146 total cpu time spent up to now is 127.1 secs Computing kpt #: 147 total cpu time spent up to now is 128.0 secs Computing kpt #: 148 total cpu time spent up to now is 129.0 secs Computing kpt #: 149 total cpu time spent up to now is 130.1 secs Computing kpt #: 150 total cpu time spent up to now is 131.1 secs Computing kpt #: 151 total cpu time spent up to now is 132.2 secs Computing kpt #: 152 total cpu time spent up to now is 133.0 secs Computing kpt #: 153 total cpu time spent up to now is 133.8 secs Computing kpt #: 154 total cpu time spent up to now is 134.6 secs Computing kpt #: 155 total cpu time spent up to now is 135.5 secs Computing kpt #: 156 total cpu time spent up to now is 136.3 secs Computing kpt #: 157 total cpu time spent up to now is 137.3 secs Computing kpt #: 158 total cpu time spent up to now is 138.3 secs Computing kpt #: 159 total cpu time spent up to now is 139.4 secs Computing kpt #: 160 total cpu time spent up to now is 140.5 secs Computing kpt #: 161 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 141.9 secs Computing kpt #: 162 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 143.3 secs Computing kpt #: 163 total cpu time spent up to now is 144.6 secs Computing kpt #: 164 total cpu time spent up to now is 145.8 secs Computing kpt #: 165 total cpu time spent up to now is 146.8 secs Computing kpt #: 166 total cpu time spent up to now is 148.0 secs Computing kpt #: 167 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 149.3 secs Computing kpt #: 168 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 150.6 secs Computing kpt #: 169 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 151.9 secs Computing kpt #: 170 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 153.1 secs Computing kpt #: 171 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 154.4 secs Computing kpt #: 172 total cpu time spent up to now is 155.1 secs Computing kpt #: 173 total cpu time spent up to now is 155.8 secs Computing kpt #: 174 total cpu time spent up to now is 156.5 secs Computing kpt #: 175 total cpu time spent up to now is 157.3 secs Computing kpt #: 176 total cpu time spent up to now is 158.0 secs Computing kpt #: 177 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 159.3 secs Computing kpt #: 178 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 160.6 secs Computing kpt #: 179 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 161.9 secs Computing kpt #: 180 total cpu time spent up to now is 163.1 secs Computing kpt #: 181 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 164.5 secs Computing kpt #: 182 total cpu time spent up to now is 165.6 secs Computing kpt #: 183 total cpu time spent up to now is 166.6 secs Computing kpt #: 184 total cpu time spent up to now is 167.3 secs Computing kpt #: 185 total cpu time spent up to now is 168.1 secs Computing kpt #: 186 total cpu time spent up to now is 168.9 secs Computing kpt #: 187 total cpu time spent up to now is 169.7 secs Computing kpt #: 188 total cpu time spent up to now is 170.5 secs Computing kpt #: 189 total cpu time spent up to now is 171.2 secs Computing kpt #: 190 total cpu time spent up to now is 172.0 secs Computing kpt #: 191 total cpu time spent up to now is 172.8 secs Computing kpt #: 192 total cpu time spent up to now is 173.6 secs Computing kpt #: 193 total cpu time spent up to now is 174.5 secs Computing kpt #: 194 total cpu time spent up to now is 175.4 secs Computing kpt #: 195 total cpu time spent up to now is 176.4 secs Computing kpt #: 196 total cpu time spent up to now is 177.6 secs Computing kpt #: 197 total cpu time spent up to now is 178.7 secs Computing kpt #: 198 total cpu time spent up to now is 180.1 secs Computing kpt #: 199 total cpu time spent up to now is 181.0 secs Computing kpt #: 200 total cpu time spent up to now is 181.9 secs Computing kpt #: 201 total cpu time spent up to now is 182.7 secs Computing kpt #: 202 total cpu time spent up to now is 183.5 secs Computing kpt #: 203 total cpu time spent up to now is 184.3 secs Computing kpt #: 204 total cpu time spent up to now is 185.3 secs Computing kpt #: 205 total cpu time spent up to now is 186.0 secs Computing kpt #: 206 total cpu time spent up to now is 186.7 secs Computing kpt #: 207 total cpu time spent up to now is 187.3 secs Computing kpt #: 208 total cpu time spent up to now is 188.0 secs Computing kpt #: 209 total cpu time spent up to now is 188.6 secs Computing kpt #: 210 total cpu time spent up to now is 189.2 secs Computing kpt #: 211 total cpu time spent up to now is 189.8 secs Computing kpt #: 212 total cpu time spent up to now is 190.4 secs Computing kpt #: 213 total cpu time spent up to now is 191.0 secs Computing kpt #: 214 total cpu time spent up to now is 191.6 secs Computing kpt #: 215 total cpu time spent up to now is 192.2 secs Computing kpt #: 216 total cpu time spent up to now is 192.8 secs Computing kpt #: 217 total cpu time spent up to now is 193.4 secs Computing kpt #: 218 total cpu time spent up to now is 194.0 secs Computing kpt #: 219 total cpu time spent up to now is 194.6 secs Computing kpt #: 220 total cpu time spent up to now is 195.2 secs Computing kpt #: 221 total cpu time spent up to now is 195.8 secs Computing kpt #: 222 total cpu time spent up to now is 196.5 secs Computing kpt #: 223 total cpu time spent up to now is 197.1 secs Computing kpt #: 224 total cpu time spent up to now is 197.8 secs Computing kpt #: 225 total cpu time spent up to now is 198.4 secs Computing kpt #: 226 total cpu time spent up to now is 199.1 secs Computing kpt #: 227 total cpu time spent up to now is 199.7 secs Computing kpt #: 228 total cpu time spent up to now is 200.4 secs Computing kpt #: 229 total cpu time spent up to now is 201.1 secs Computing kpt #: 230 total cpu time spent up to now is 201.8 secs Computing kpt #: 231 total cpu time spent up to now is 202.6 secs Computing kpt #: 232 total cpu time spent up to now is 203.3 secs Computing kpt #: 233 total cpu time spent up to now is 204.0 secs Computing kpt #: 234 total cpu time spent up to now is 204.8 secs Computing kpt #: 235 total cpu time spent up to now is 205.5 secs Computing kpt #: 236 total cpu time spent up to now is 206.2 secs Computing kpt #: 237 total cpu time spent up to now is 206.9 secs Computing kpt #: 238 total cpu time spent up to now is 207.6 secs Computing kpt #: 239 total cpu time spent up to now is 208.3 secs Computing kpt #: 240 total cpu time spent up to now is 209.1 secs Computing kpt #: 241 total cpu time spent up to now is 209.8 secs Computing kpt #: 242 total cpu time spent up to now is 210.5 secs Computing kpt #: 243 total cpu time spent up to now is 211.2 secs Computing kpt #: 244 total cpu time spent up to now is 211.9 secs Computing kpt #: 245 total cpu time spent up to now is 212.6 secs Computing kpt #: 246 total cpu time spent up to now is 213.3 secs Computing kpt #: 247 total cpu time spent up to now is 214.0 secs Computing kpt #: 248 total cpu time spent up to now is 214.8 secs Computing kpt #: 249 total cpu time spent up to now is 215.5 secs Computing kpt #: 250 total cpu time spent up to now is 216.2 secs Computing kpt #: 251 total cpu time spent up to now is 216.9 secs Computing kpt #: 252 total cpu time spent up to now is 217.6 secs Computing kpt #: 253 total cpu time spent up to now is 218.4 secs Computing kpt #: 254 total cpu time spent up to now is 219.1 secs Computing kpt #: 255 total cpu time spent up to now is 219.7 secs Computing kpt #: 256 total cpu time spent up to now is 220.4 secs Computing kpt #: 257 total cpu time spent up to now is 221.1 secs Computing kpt #: 258 total cpu time spent up to now is 221.7 secs Computing kpt #: 259 total cpu time spent up to now is 222.4 secs Computing kpt #: 260 total cpu time spent up to now is 223.0 secs Computing kpt #: 261 total cpu time spent up to now is 223.6 secs Computing kpt #: 262 total cpu time spent up to now is 224.2 secs Computing kpt #: 263 total cpu time spent up to now is 224.9 secs Computing kpt #: 264 total cpu time spent up to now is 225.5 secs Computing kpt #: 265 total cpu time spent up to now is 226.2 secs Computing kpt #: 266 total cpu time spent up to now is 226.9 secs Computing kpt #: 267 total cpu time spent up to now is 227.5 secs Computing kpt #: 268 total cpu time spent up to now is 228.2 secs Computing kpt #: 269 total cpu time spent up to now is 228.9 secs Computing kpt #: 270 total cpu time spent up to now is 229.7 secs Computing kpt #: 271 total cpu time spent up to now is 230.5 secs Computing kpt #: 272 total cpu time spent up to now is 231.4 secs Computing kpt #: 273 total cpu time spent up to now is 232.5 secs Computing kpt #: 274 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 233.8 secs Computing kpt #: 275 total cpu time spent up to now is 234.5 secs Computing kpt #: 276 total cpu time spent up to now is 235.2 secs Computing kpt #: 277 total cpu time spent up to now is 236.0 secs Computing kpt #: 278 total cpu time spent up to now is 236.7 secs Computing kpt #: 279 total cpu time spent up to now is 237.4 secs Computing kpt #: 280 total cpu time spent up to now is 238.1 secs Computing kpt #: 281 total cpu time spent up to now is 238.8 secs Computing kpt #: 282 total cpu time spent up to now is 239.5 secs Computing kpt #: 283 total cpu time spent up to now is 240.1 secs Computing kpt #: 284 total cpu time spent up to now is 240.8 secs Computing kpt #: 285 total cpu time spent up to now is 241.3 secs Computing kpt #: 286 total cpu time spent up to now is 241.9 secs Computing kpt #: 287 total cpu time spent up to now is 242.5 secs Computing kpt #: 288 total cpu time spent up to now is 243.1 secs Computing kpt #: 289 total cpu time spent up to now is 243.8 secs Computing kpt #: 290 total cpu time spent up to now is 244.4 secs Computing kpt #: 291 total cpu time spent up to now is 245.0 secs Computing kpt #: 292 total cpu time spent up to now is 245.8 secs Computing kpt #: 293 total cpu time spent up to now is 246.6 secs Computing kpt #: 294 total cpu time spent up to now is 247.5 secs Computing kpt #: 295 total cpu time spent up to now is 248.4 secs Computing kpt #: 296 total cpu time spent up to now is 249.4 secs Computing kpt #: 297 total cpu time spent up to now is 250.3 secs Computing kpt #: 298 total cpu time spent up to now is 251.1 secs Computing kpt #: 299 total cpu time spent up to now is 251.8 secs Computing kpt #: 300 total cpu time spent up to now is 252.5 secs Computing kpt #: 301 total cpu time spent up to now is 253.2 secs Computing kpt #: 302 total cpu time spent up to now is 253.9 secs Computing kpt #: 303 total cpu time spent up to now is 254.5 secs Computing kpt #: 304 total cpu time spent up to now is 255.1 secs Computing kpt #: 305 total cpu time spent up to now is 255.7 secs Computing kpt #: 306 total cpu time spent up to now is 256.3 secs Computing kpt #: 307 total cpu time spent up to now is 256.9 secs Computing kpt #: 308 total cpu time spent up to now is 257.5 secs Computing kpt #: 309 total cpu time spent up to now is 258.1 secs Computing kpt #: 310 total cpu time spent up to now is 258.7 secs Computing kpt #: 311 total cpu time spent up to now is 259.4 secs Computing kpt #: 312 total cpu time spent up to now is 260.0 secs Computing kpt #: 313 total cpu time spent up to now is 260.6 secs Computing kpt #: 314 total cpu time spent up to now is 261.2 secs ethr = 3.13E-08, avg # of iterations = 48.7 total cpu time spent up to now is 261.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4599 PWs) bands (ev): 2.9959 2.9959 6.0167 6.0167 6.2678 6.2678 6.7776 6.7776 6.7829 6.7829 7.0875 7.0875 7.4079 7.4079 7.9260 7.9260 7.9946 7.9946 8.4017 8.4017 8.5295 8.5295 8.5600 8.5600 8.8224 8.8224 8.8416 8.8416 9.3526 9.3526 9.8734 9.8734 9.8879 9.8879 9.9465 9.9465 9.9767 9.9767 9.9959 9.9959 k = 0.0000 0.0000 0.0168 ( 4607 PWs) bands (ev): 2.9979 2.9979 6.0177 6.0177 6.2659 6.2659 6.7792 6.7792 6.7845 6.7845 7.0882 7.0882 7.4066 7.4066 7.9258 7.9258 7.9889 7.9889 8.4021 8.4021 8.5303 8.5303 8.5608 8.5608 8.8237 8.8237 8.8444 8.8444 9.3513 9.3513 9.8718 9.8718 9.8865 9.8865 9.9394 9.9394 9.9682 9.9682 9.9996 9.9996 k = 0.0000 0.0000 0.0336 ( 4619 PWs) bands (ev): 3.0040 3.0040 6.0205 6.0205 6.2605 6.2605 6.7836 6.7836 6.7894 6.7894 7.0903 7.0903 7.4028 7.4028 7.9250 7.9250 7.9724 7.9724 8.4030 8.4030 8.5326 8.5326 8.5632 8.5632 8.8217 8.8217 8.8582 8.8582 9.3473 9.3473 9.8663 9.8663 9.8829 9.8829 9.9189 9.9189 9.9493 9.9493 10.0065 10.0065 k = 0.0000 0.0000 0.0504 ( 4615 PWs) bands (ev): 3.0142 3.0142 6.0253 6.0253 6.2518 6.2518 6.7904 6.7904 6.7979 6.7979 7.0940 7.0940 7.3964 7.3964 7.9237 7.9237 7.9466 7.9466 8.4046 8.4046 8.5361 8.5361 8.5676 8.5676 8.8141 8.8141 8.8842 8.8842 9.3409 9.3409 9.8533 9.8533 9.8774 9.8774 9.8890 9.8890 9.9284 9.9284 10.0131 10.0131 k = 0.0000 0.0000 0.0672 ( 4609 PWs) bands (ev): 3.0284 3.0284 6.0319 6.0319 6.2403 6.2403 6.7994 6.7994 6.8096 6.8096 7.0991 7.0991 7.3875 7.3875 7.9122 7.9122 7.9228 7.9228 8.4066 8.4066 8.5405 8.5405 8.5744 8.5744 8.8023 8.8023 8.9192 8.9192 9.3318 9.3318 9.8235 9.8235 9.8606 9.8606 9.8718 9.8718 9.9082 9.9082 10.0182 10.0182 k = 0.0000 0.0000 0.0840 ( 4613 PWs) bands (ev): 3.0466 3.0466 6.0404 6.0404 6.2266 6.2266 6.8106 6.8106 6.8238 6.8238 7.1057 7.1057 7.3758 7.3758 7.8731 7.8731 7.9204 7.9204 8.4089 8.4089 8.5452 8.5452 8.5837 8.5837 8.7873 8.7873 8.9607 8.9607 9.3202 9.3202 9.7776 9.7776 9.8400 9.8400 9.8608 9.8608 9.8903 9.8903 10.0213 10.0213 k = 0.0000 0.0000 0.1008 ( 4609 PWs) bands (ev): 3.0688 3.0688 6.0507 6.0507 6.2112 6.2112 6.8241 6.8241 6.8397 6.8397 7.1138 7.1138 7.3615 7.3615 7.8293 7.8293 7.9180 7.9180 8.4112 8.4112 8.5500 8.5500 8.5958 8.5958 8.7697 8.7697 9.0067 9.0067 9.3060 9.3060 9.7256 9.7256 9.8186 9.8186 9.8430 9.8430 9.8776 9.8776 10.0221 10.0221 k = 0.0000 0.0000 0.1176 ( 4609 PWs) bands (ev): 3.0949 3.0949 6.0628 6.0628 6.1946 6.1946 6.8398 6.8398 6.8569 6.8569 7.1234 7.1234 7.3443 7.3443 7.7826 7.7826 7.9152 7.9152 8.4131 8.4131 8.5550 8.5550 8.6106 8.6106 8.7501 8.7501 9.0556 9.0556 9.2894 9.2894 9.6708 9.6708 9.7948 9.7948 9.8198 9.8198 9.8687 9.8687 10.0204 10.0204 k = 0.0000 0.0000 0.1345 ( 4599 PWs) bands (ev): 3.1250 3.1250 6.0766 6.0766 6.1774 6.1774 6.8577 6.8577 6.8746 6.8746 7.1345 7.1345 7.3244 7.3244 7.7341 7.7341 7.9122 7.9122 8.4143 8.4143 8.5600 8.5600 8.6277 8.6277 8.7292 8.7292 9.1061 9.1061 9.2704 9.2704 9.6149 9.6149 9.7687 9.7687 9.7940 9.7940 9.8611 9.8611 10.0160 10.0160 k = 0.0000 0.0000 0.1513 ( 4605 PWs) bands (ev): 3.1589 3.1589 6.0920 6.0920 6.1599 6.1599 6.8778 6.8778 6.8924 6.8924 7.1472 7.1472 7.3015 7.3015 7.6845 7.6845 7.9090 7.9090 8.4141 8.4141 8.5652 8.5652 8.6466 8.6466 8.7080 8.7080 9.1568 9.1568 9.2493 9.2493 9.5586 9.5586 9.7408 9.7408 9.7669 9.7669 9.8535 9.8535 10.0088 10.0088 k = 0.0000 0.0000 0.1681 ( 4597 PWs) bands (ev): 3.1965 3.1965 6.1091 6.1091 6.1425 6.1425 6.8999 6.8999 6.9098 6.9098 7.1614 7.1614 7.2758 7.2758 7.6347 7.6347 7.9057 7.9057 8.4116 8.4116 8.5704 8.5704 8.6645 8.6645 8.6902 8.6902 9.2030 9.2030 9.2298 9.2298 9.5028 9.5028 9.7111 9.7111 9.7397 9.7397 9.8459 9.8459 9.9988 9.9988 k = 0.0000 0.0000 0.1849 ( 4609 PWs) bands (ev): 3.2379 3.2379 6.1249 6.1249 6.1280 6.1280 6.9233 6.9233 6.9268 6.9268 7.1770 7.1770 7.2474 7.2474 7.5850 7.5850 7.9022 7.9022 8.4061 8.4061 8.5756 8.5756 8.6604 8.6604 8.6974 8.6974 9.1957 9.1957 9.2594 9.2594 9.4484 9.4484 9.6792 9.6792 9.7137 9.7137 9.8379 9.8379 9.9863 9.9863 k = 0.0000 0.0000 0.2017 ( 4609 PWs) bands (ev): 3.2830 3.2830 6.1085 6.1085 6.1476 6.1476 6.9411 6.9411 6.9500 6.9500 7.1931 7.1931 7.2171 7.2171 7.5360 7.5360 7.8987 7.8987 8.3964 8.3964 8.5804 8.5804 8.6446 8.6446 8.7207 8.7207 9.1684 9.1684 9.3005 9.3005 9.3999 9.3999 9.6450 9.6450 9.6902 9.6902 9.8297 9.8297 9.9712 9.9712 k = 0.0000 0.0000 0.2185 ( 4613 PWs) bands (ev): 3.3316 3.3316 6.0925 6.0925 6.1689 6.1689 6.9546 6.9546 6.9771 6.9771 7.1796 7.1796 7.2152 7.2152 7.4882 7.4882 7.8953 7.8953 8.3820 8.3820 8.5844 8.5844 8.6315 8.6315 8.7465 8.7465 9.1383 9.1383 9.3083 9.3083 9.3841 9.3841 9.6082 9.6082 9.6700 9.6700 9.8213 9.8213 9.9541 9.9541 k = 0.0000 0.0000 0.2353 ( 4615 PWs) bands (ev): 3.3837 3.3837 6.0771 6.0771 6.1913 6.1913 6.9659 6.9659 7.0055 7.0055 7.1434 7.1434 7.2349 7.2349 7.4421 7.4421 7.8922 7.8922 8.3626 8.3626 8.5865 8.5865 8.6236 8.6236 8.7734 8.7734 9.1063 9.1063 9.2679 9.2679 9.4151 9.4151 9.5695 9.5695 9.6533 9.6533 9.8128 9.8128 9.9353 9.9353 k = 0.0000 0.0000 0.2521 ( 4613 PWs) bands (ev): 3.4392 3.4392 6.0624 6.0624 6.2148 6.2148 6.9743 6.9743 7.0348 7.0348 7.1044 7.1044 7.2566 7.2566 7.3982 7.3982 7.8892 7.8892 8.3389 8.3389 8.5864 8.5864 8.6213 8.6213 8.8007 8.8007 9.0733 9.0733 9.2185 9.2185 9.4524 9.4524 9.5301 9.5301 9.6403 9.6403 9.8041 9.8041 9.9151 9.9151 k = 0.0000 0.0000 0.2689 ( 4613 PWs) bands (ev): 3.4979 3.4979 6.0484 6.0484 6.2392 6.2392 6.9788 6.9788 7.0601 7.0601 7.0677 7.0677 7.2791 7.2791 7.3581 7.3581 7.8865 7.8865 8.3119 8.3119 8.5846 8.5846 8.6232 8.6232 8.8270 8.8270 9.0401 9.0401 9.1685 9.1685 9.4714 9.4714 9.5061 9.5061 9.6310 9.6310 9.7954 9.7954 9.8942 9.8942 k = 0.0000 0.0000 0.2857 ( 4613 PWs) bands (ev): 3.5597 3.5597 6.0349 6.0349 6.2644 6.2644 6.9756 6.9756 7.0247 7.0247 7.0925 7.0925 7.2968 7.2968 7.3286 7.3286 7.8842 7.8842 8.2831 8.2831 8.5824 8.5824 8.6276 8.6276 8.8497 8.8497 9.0094 9.0094 9.1194 9.1194 9.4361 9.4361 9.5323 9.5323 9.6254 9.6254 9.7867 9.7867 9.8729 9.8729 k = 0.0000 0.0000 0.3025 ( 4601 PWs) bands (ev): 3.6246 3.6246 6.0217 6.0217 6.2902 6.2902 6.9520 6.9520 7.0012 7.0012 7.1160 7.1160 7.2834 7.2834 7.3393 7.3393 7.8825 7.8825 8.2539 8.2539 8.5800 8.5800 8.6330 8.6330 8.8619 8.8619 8.9877 8.9877 9.0718 9.0718 9.3920 9.3920 9.5626 9.5626 9.6235 9.6235 9.7782 9.7782 9.8520 9.8520 k = 0.0000 0.0000 0.3193 ( 4599 PWs) bands (ev): 3.6922 3.6922 6.0085 6.0085 6.3164 6.3164 6.9094 6.9094 6.9915 6.9915 7.1284 7.1284 7.2693 7.2693 7.3660 7.3660 7.8812 7.8812 8.2255 8.2255 8.5773 8.5773 8.6388 8.6388 8.8537 8.8537 8.9844 8.9844 9.0263 9.0263 9.3462 9.3462 9.5888 9.5888 9.6262 9.6262 9.7699 9.7699 9.8318 9.8318 k = 0.0000 0.0000 0.3361 ( 4611 PWs) bands (ev): 3.7625 3.7625 5.9949 5.9949 6.3428 6.3428 6.8610 6.8610 6.9825 6.9825 7.1233 7.1233 7.2739 7.2739 7.3957 7.3957 7.8806 7.8806 8.1991 8.1991 8.5741 8.5741 8.6449 8.6449 8.8258 8.8258 8.9782 8.9782 9.0037 9.0037 9.2997 9.2997 9.6071 9.6071 9.6358 9.6358 9.7620 9.7620 9.8129 9.8129 k = 0.0000 0.0000 0.3529 ( 4609 PWs) bands (ev): 3.8353 3.8353 5.9802 5.9802 6.3691 6.3691 6.8110 6.8110 6.9711 6.9711 7.1042 7.1042 7.2947 7.2947 7.4274 7.4274 7.8807 7.8807 8.1755 8.1755 8.5700 8.5700 8.6510 8.6510 8.7876 8.7876 8.9373 8.9373 9.0262 9.0262 9.2530 9.2530 9.6172 9.6172 9.6521 9.6521 9.7546 9.7546 9.7959 9.7959 k = 0.0000 0.0000 0.3697 ( 4603 PWs) bands (ev): 3.9103 3.9103 5.9637 5.9637 6.3953 6.3953 6.7610 6.7610 6.9567 6.9567 7.0790 7.0790 7.3237 7.3237 7.4607 7.4607 7.8816 7.8816 8.1551 8.1551 8.5648 8.5648 8.6571 8.6571 8.7445 8.7445 8.8970 8.8970 9.0530 9.0530 9.2065 9.2065 9.6243 9.6243 9.6694 9.6694 9.7478 9.7478 9.7815 9.7815 k = 0.0000 0.0000 0.3866 ( 4599 PWs) bands (ev): 3.9873 3.9873 5.9445 5.9445 6.4210 6.4210 6.7123 6.7123 6.9394 6.9394 7.0522 7.0522 7.3562 7.3562 7.4954 7.4954 7.8832 7.8832 8.1382 8.1382 8.5584 8.5584 8.6629 8.6629 8.6989 8.6989 8.8585 8.8585 9.0803 9.0803 9.1612 9.1612 9.6305 9.6305 9.6846 9.6846 9.7415 9.7415 9.7706 9.7706 k = 0.0000 0.0000 0.4034 ( 4595 PWs) bands (ev): 4.0660 4.0660 5.9215 5.9215 6.4459 6.4459 6.6663 6.6663 6.9194 6.9194 7.0258 7.0258 7.3899 7.3899 7.5316 7.5316 7.8855 7.8855 8.1251 8.1251 8.5508 8.5508 8.6506 8.6506 8.6695 8.6695 8.8221 8.8221 9.0998 9.0998 9.1242 9.1242 9.6362 9.6362 9.6966 9.6966 9.7355 9.7355 9.7644 9.7644 k = 0.0000 0.0000 0.4202 ( 4593 PWs) bands (ev): 4.1460 4.1460 5.8938 5.8938 6.4698 6.4698 6.6245 6.6245 6.8973 6.8973 7.0008 7.0008 7.4238 7.4238 7.5690 7.5690 7.8887 7.8887 8.1154 8.1154 8.5419 8.5419 8.6026 8.6026 8.6745 8.6745 8.7879 8.7879 9.0680 9.0680 9.1391 9.1391 9.6410 9.6410 9.7052 9.7052 9.7294 9.7294 9.7637 9.7637 k = 0.0000 0.0000 0.4370 ( 4597 PWs) bands (ev): 4.2269 4.2269 5.8604 5.8604 6.4924 6.4924 6.5881 6.5881 6.8734 6.8734 6.9775 6.9775 7.4570 7.4570 7.6075 7.6075 7.8926 7.8926 8.1090 8.1090 8.5316 8.5316 8.5539 8.5539 8.6794 8.6794 8.7561 8.7561 9.0269 9.0269 9.1636 9.1636 9.6449 9.6449 9.7104 9.7104 9.7242 9.7242 9.7675 9.7675 k = 0.0000 0.0000 0.4538 ( 4601 PWs) bands (ev): 4.3080 4.3080 5.8208 5.8208 6.5135 6.5135 6.5583 6.5583 6.8484 6.8484 6.9563 6.9563 7.4888 7.4888 7.6468 7.6468 7.8972 7.8972 8.1055 8.1055 8.5025 8.5025 8.5230 8.5230 8.6839 8.6839 8.7269 8.7269 8.9874 8.9874 9.1869 9.1869 9.6478 9.6478 9.7116 9.7116 9.7221 9.7221 9.7741 9.7741 k = 0.0000 0.0000 0.4706 ( 4604 PWs) bands (ev): 4.3888 4.3888 5.7754 5.7754 6.5313 6.5313 6.5368 6.5368 6.8231 6.8231 6.9374 6.9374 7.5186 7.5186 7.6868 7.6868 7.9025 7.9025 8.1043 8.1043 8.4536 8.4536 8.5115 8.5115 8.6874 8.6874 8.7008 8.7008 8.9506 8.9506 9.2084 9.2084 9.6498 9.6498 9.7089 9.7089 9.7245 9.7245 9.7820 9.7820 k = 0.0000 0.0000 0.4874 ( 4600 PWs) bands (ev): 4.4682 4.4682 5.7249 5.7249 6.5188 6.5188 6.5504 6.5504 6.7979 6.7979 6.9208 6.9208 7.5460 7.5460 7.7269 7.7269 7.9083 7.9083 8.1049 8.1049 8.4048 8.4048 8.5004 8.5004 8.6754 8.6754 8.6926 8.6926 8.9171 8.9171 9.2275 9.2275 9.6514 9.6514 9.7053 9.7053 9.7282 9.7282 9.7901 9.7901 k = 0.0000 0.0000 0.5042 ( 4602 PWs) bands (ev): 4.5449 4.5449 5.6712 5.6712 6.5089 6.5089 6.5652 6.5652 6.7739 6.7739 6.9066 6.9066 7.5704 7.5704 7.7663 7.7663 7.9146 7.9146 8.1068 8.1068 8.3571 8.3571 8.4899 8.4899 8.6551 8.6551 8.6952 8.6952 8.8876 8.8876 9.2440 9.2440 9.6527 9.6527 9.7021 9.7021 9.7322 9.7322 9.7980 9.7980 k = 0.0000 0.0000 0.5210 ( 4594 PWs) bands (ev): 4.6167 4.6167 5.6168 5.6168 6.5039 6.5039 6.5775 6.5775 6.7518 6.7518 6.8950 6.8950 7.5912 7.5912 7.8039 7.8039 7.9216 7.9216 8.1093 8.1093 8.3114 8.3114 8.4802 8.4802 8.6377 8.6377 8.6976 8.6976 8.8626 8.8626 9.2578 9.2578 9.6537 9.6537 9.6995 9.6995 9.7358 9.7358 9.8053 9.8053 k = 0.0000 0.0000 0.5378 ( 4580 PWs) bands (ev): 4.6809 4.6809 5.5655 5.5655 6.5026 6.5026 6.5871 6.5871 6.7327 6.7327 6.8859 6.8859 7.6080 7.6080 7.8373 7.8373 7.9300 7.9300 8.1119 8.1119 8.2693 8.2693 8.4721 8.4721 8.6239 8.6239 8.6994 8.6994 8.8426 8.8426 9.2687 9.2687 9.6547 9.6547 9.6975 9.6975 9.7389 9.7389 9.8116 9.8117 k = 0.0000 0.0000 0.5546 ( 4590 PWs) bands (ev): 4.7331 4.7331 5.5219 5.5219 6.5035 6.5035 6.5939 6.5939 6.7177 6.7177 6.8794 6.8794 7.6203 7.6203 7.8631 7.8631 7.9401 7.9401 8.1141 8.1141 8.2334 8.2334 8.4658 8.4658 8.6138 8.6138 8.7005 8.7005 8.8280 8.8280 9.2765 9.2765 9.6554 9.6554 9.6962 9.6962 9.7412 9.7412 9.8165 9.8165 k = 0.0000 0.0000 0.5714 ( 4590 PWs) bands (ev): 4.7681 4.7681 5.4919 5.4919 6.5048 6.5048 6.5978 6.5978 6.7082 6.7082 6.8755 6.8755 7.6279 7.6279 7.8785 7.8785 7.9505 7.9505 8.1153 8.1153 8.2079 8.2079 8.4618 8.4618 8.6077 8.6077 8.7012 8.7012 8.8191 8.8191 9.2812 9.2812 9.6559 9.6559 9.6954 9.6954 9.7426 9.7426 9.8197 9.8197 k = 0.0000 0.0000 0.5882 ( 4592 PWs) bands (ev): 4.7805 4.7805 5.4812 5.4812 6.5055 6.5055 6.5991 6.5991 6.7049 6.7049 6.8742 6.8742 7.6305 7.6305 7.8833 7.8833 7.9553 7.9553 8.1157 8.1157 8.1985 8.1985 8.4605 8.4605 8.6056 8.6056 8.7014 8.7014 8.8162 8.8162 9.2827 9.2827 9.6560 9.6560 9.6951 9.6951 9.7430 9.7431 9.8208 9.8208 k = 0.0000 0.0000 0.5882 ( 4592 PWs) bands (ev): 4.7805 4.7805 5.4812 5.4812 6.5055 6.5055 6.5991 6.5991 6.7049 6.7049 6.8742 6.8742 7.6305 7.6305 7.8833 7.8833 7.9553 7.9553 8.1157 8.1157 8.1985 8.1985 8.4605 8.4605 8.6056 8.6056 8.7014 8.7014 8.8162 8.8162 9.2827 9.2827 9.6560 9.6560 9.6951 9.6951 9.7431 9.7431 9.8208 9.8208 k =-0.0143 0.0089 0.5882 ( 4590 PWs) bands (ev): 4.7819 4.7819 5.4826 5.4826 6.5061 6.5061 6.6003 6.6003 6.7034 6.7034 6.8748 6.8748 7.6303 7.6303 7.8827 7.8827 7.9546 7.9546 8.1155 8.1155 8.1997 8.1997 8.4565 8.4565 8.6068 8.6068 8.7027 8.7027 8.8149 8.8149 9.2829 9.2829 9.6510 9.6510 9.6935 9.6935 9.7437 9.7437 9.8215 9.8215 k =-0.0286 0.0177 0.5882 ( 4582 PWs) bands (ev): 4.7862 4.7862 5.4869 5.4869 6.5081 6.5081 6.6037 6.6037 6.6990 6.6990 6.8767 6.8767 7.6297 7.6297 7.8810 7.8810 7.9525 7.9525 8.1147 8.1147 8.2032 8.2032 8.4448 8.4448 8.6103 8.6103 8.7065 8.7065 8.8113 8.8113 9.2833 9.2833 9.6357 9.6357 9.6893 9.6893 9.7456 9.7456 9.8241 9.8241 k =-0.0429 0.0266 0.5882 ( 4582 PWs) bands (ev): 4.7933 4.7933 5.4941 5.4941 6.5114 6.5114 6.6094 6.6094 6.6921 6.6921 6.8794 6.8794 7.6287 7.6287 7.8781 7.8781 7.9491 7.9491 8.1134 8.1134 8.2090 8.2090 8.4263 8.4263 8.6155 8.6155 8.7127 8.7127 8.8055 8.8055 9.2841 9.2841 9.6108 9.6108 9.6830 9.6830 9.7484 9.7484 9.8295 9.8295 k =-0.0571 0.0354 0.5882 ( 4590 PWs) bands (ev): 4.8032 4.8032 5.5040 5.5040 6.5160 6.5160 6.6169 6.6169 6.6835 6.6835 6.8826 6.8826 7.6273 7.6273 7.8741 7.8741 7.9445 7.9445 8.1115 8.1115 8.2169 8.2169 8.4018 8.4018 8.6219 8.6219 8.7208 8.7208 8.7979 8.7979 9.2851 9.2851 9.5775 9.5775 9.6749 9.6749 9.7517 9.7517 9.8382 9.8382 k =-0.0714 0.0443 0.5882 ( 4588 PWs) bands (ev): 4.8159 4.8159 5.5168 5.5168 6.5218 6.5218 6.6254 6.6254 6.6745 6.6745 6.8859 6.8859 7.6255 7.6255 7.8691 7.8691 7.9390 7.9390 8.1090 8.1090 8.2267 8.2267 8.3724 8.3724 8.6291 8.6291 8.7294 8.7294 8.7899 8.7899 9.2864 9.2864 9.5376 9.5376 9.6651 9.6651 9.7552 9.7552 9.8505 9.8505 k =-0.0857 0.0531 0.5882 ( 4592 PWs) bands (ev): 4.8314 4.8314 5.5322 5.5322 6.5287 6.5287 6.6316 6.6316 6.6689 6.6689 6.8889 6.8889 7.6233 7.6233 7.8631 7.8631 7.9327 7.9327 8.1059 8.1059 8.2381 8.2381 8.3390 8.3390 8.6371 8.6371 8.7352 8.7352 8.7849 8.7849 9.2879 9.2879 9.4924 9.4924 9.6537 9.6537 9.7585 9.7585 9.8663 9.8663 k =-0.1000 0.0620 0.5882 ( 4588 PWs) bands (ev): 4.8497 4.8497 5.5504 5.5504 6.5368 6.5368 6.6290 6.6290 6.6734 6.6734 6.8913 6.8913 7.6206 7.6206 7.8562 7.8562 7.9259 7.9259 8.1021 8.1021 8.2496 8.2496 8.3035 8.3035 8.6458 8.6458 8.7324 8.7324 8.7886 8.7886 9.2897 9.2897 9.4432 9.4432 9.6407 9.6407 9.7611 9.7611 9.8854 9.8854 k =-0.1143 0.0708 0.5882 ( 4592 PWs) bands (ev): 4.8706 4.8706 5.5711 5.5711 6.5459 6.5459 6.6185 6.6185 6.6875 6.6875 6.8929 6.8929 7.6176 7.6176 7.8484 7.8484 7.9186 7.9186 8.0977 8.0977 8.2479 8.2479 8.2796 8.2796 8.6553 8.6553 8.7205 8.7205 8.8015 8.8015 9.2916 9.2916 9.3908 9.3908 9.6263 9.6263 9.7626 9.7626 9.9076 9.9077 k =-0.1286 0.0797 0.5882 ( 4600 PWs) bands (ev): 4.8943 4.8943 5.5942 5.5942 6.5559 6.5559 6.6049 6.6049 6.7066 6.7066 6.8935 6.8935 7.6141 7.6141 7.8398 7.8398 7.9113 7.9113 8.0924 8.0924 8.2119 8.2119 8.2888 8.2888 8.6654 8.6654 8.7036 8.7036 8.8196 8.8196 9.2937 9.2937 9.3359 9.3359 9.6107 9.6107 9.7626 9.7626 9.9329 9.9329 k =-0.1429 0.0885 0.5882 ( 4602 PWs) bands (ev): 4.9205 4.9205 5.6198 5.6198 6.5667 6.5667 6.5903 6.5903 6.7289 6.7289 6.8930 6.8930 7.6101 7.6101 7.8304 7.8304 7.9041 7.9041 8.0865 8.0865 8.1683 8.1683 8.3051 8.3051 8.6755 8.6755 8.6847 8.6847 8.8406 8.8406 9.2792 9.2792 9.2958 9.2958 9.5941 9.5941 9.7607 9.7607 9.9612 9.9612 k =-0.1571 0.0974 0.5882 ( 4598 PWs) bands (ev): 4.9493 4.9493 5.6475 5.6475 6.5738 6.5738 6.5796 6.5796 6.7540 6.7540 6.8913 6.8913 7.6057 7.6057 7.8202 7.8202 7.8971 7.8971 8.0797 8.0797 8.1227 8.1227 8.3229 8.3229 8.6612 8.6612 8.6892 8.6892 8.8635 8.8635 9.2214 9.2214 9.2979 9.2979 9.5766 9.5766 9.7565 9.7565 9.9923 9.9923 k =-0.1714 0.1062 0.5882 ( 4592 PWs) bands (ev): 4.9807 4.9807 5.6774 5.6774 6.5596 6.5596 6.5907 6.5907 6.7816 6.7816 6.8883 6.8883 7.6008 7.6008 7.8094 7.8094 7.8905 7.8905 8.0713 8.0713 8.0770 8.0770 8.3416 8.3416 8.6381 8.6381 8.7018 8.7018 8.8874 8.8874 9.1632 9.1632 9.3000 9.3000 9.5584 9.5584 9.7498 9.7498 10.0262 10.0262 k =-0.1857 0.1151 0.5882 ( 4588 PWs) bands (ev): 5.0145 5.0145 5.7091 5.7091 6.5447 6.5447 6.6030 6.6030 6.8114 6.8114 6.8842 6.8842 7.5953 7.5953 7.7980 7.7980 7.8844 7.8844 8.0294 8.0294 8.0639 8.0639 8.3606 8.3606 8.6137 8.6137 8.7154 8.7154 8.9112 8.9112 9.1061 9.1061 9.3019 9.3019 9.5397 9.5397 9.7402 9.7402 10.0628 10.0628 k =-0.2000 0.1239 0.5882 ( 4584 PWs) bands (ev): 5.0507 5.0507 5.7426 5.7426 6.5301 6.5301 6.6155 6.6155 6.8428 6.8428 6.8795 6.8795 7.5893 7.5893 7.7861 7.7861 7.8790 7.8790 7.9835 7.9835 8.0545 8.0545 8.3794 8.3794 8.5884 8.5884 8.7298 8.7298 8.9317 8.9317 9.0535 9.0535 9.3036 9.3036 9.5210 9.5210 9.7275 9.7275 10.1019 10.1019 k =-0.2143 0.1328 0.5882 ( 4580 PWs) bands (ev): 5.0892 5.0892 5.7776 5.7776 6.5162 6.5162 6.6277 6.6277 6.8656 6.8656 6.8842 6.8842 7.5828 7.5828 7.7738 7.7738 7.8741 7.8741 7.9386 7.9386 8.0442 8.0442 8.3978 8.3978 8.5625 8.5625 8.7449 8.7449 8.9349 8.9349 9.0197 9.0197 9.3047 9.3047 9.5024 9.5024 9.7116 9.7116 10.1436 10.1436 k =-0.2286 0.1417 0.5882 ( 4582 PWs) bands (ev): 5.1299 5.1299 5.8139 5.8139 6.5030 6.5030 6.6395 6.6395 6.8608 6.8608 6.9174 6.9174 7.5758 7.5758 7.7612 7.7612 7.8692 7.8692 7.8958 7.8958 8.0329 8.0329 8.4151 8.4151 8.5361 8.5361 8.7604 8.7604 8.9017 8.9017 9.0240 9.0240 9.3053 9.3053 9.4843 9.4843 9.6925 9.6925 10.1877 10.1877 k =-0.2429 0.1505 0.5882 ( 4578 PWs) bands (ev): 5.1728 5.1728 5.8512 5.8512 6.4906 6.4906 6.6504 6.6504 6.8517 6.8517 6.9556 6.9556 7.5683 7.5683 7.7485 7.7485 7.8501 7.8501 7.8700 7.8700 8.0207 8.0207 8.4309 8.4309 8.5095 8.5095 8.7759 8.7759 8.8531 8.8531 9.0464 9.0464 9.3050 9.3050 9.4673 9.4673 9.6702 9.6702 10.2341 10.2341 k =-0.2571 0.1594 0.5882 ( 4586 PWs) bands (ev): 5.2178 5.2178 5.8891 5.8891 6.4791 6.4791 6.6600 6.6600 6.8410 6.8410 6.9962 6.9962 7.5605 7.5605 7.7357 7.7357 7.8120 7.8120 7.8661 7.8661 8.0075 8.0075 8.4445 8.4445 8.4829 8.4829 8.7843 8.7843 8.8098 8.8098 9.0733 9.0733 9.3038 9.3038 9.4517 9.4517 9.6449 9.6449 10.2828 10.2828 k =-0.2714 0.1682 0.5882 ( 4586 PWs) bands (ev): 5.2646 5.2646 5.9275 5.9275 6.4687 6.4687 6.6679 6.6679 6.8292 6.8292 7.0388 7.0388 7.5524 7.5524 7.7230 7.7230 7.7754 7.7754 7.8642 7.8642 7.9932 7.9932 8.4532 8.4532 8.4585 8.4585 8.7460 8.7460 8.8146 8.8146 9.1016 9.1016 9.3013 9.3013 9.4382 9.4382 9.6166 9.6166 10.3336 10.3336 k =-0.2857 0.1771 0.5882 ( 4582 PWs) bands (ev): 5.3134 5.3134 5.9659 5.9659 6.4594 6.4594 6.6735 6.6735 6.8163 6.8163 7.0832 7.0832 7.5444 7.5444 7.7105 7.7105 7.7416 7.7416 7.8634 7.8634 7.9780 7.9780 8.4294 8.4294 8.4636 8.4636 8.6988 8.6988 8.8308 8.8308 9.1302 9.1302 9.2976 9.2976 9.4269 9.4269 9.5858 9.5858 10.3863 10.3863 k =-0.3000 0.1859 0.5882 ( 4582 PWs) bands (ev): 5.3638 5.3638 6.0040 6.0040 6.4512 6.4512 6.6762 6.6762 6.8025 6.8025 7.1293 7.1293 7.5367 7.5367 7.6979 7.6979 7.7112 7.7112 7.8634 7.8634 7.9618 7.9618 8.4035 8.4035 8.4673 8.4673 8.6539 8.6539 8.8477 8.8477 9.1586 9.1586 9.2930 9.2930 9.4181 9.4181 9.5530 9.5530 10.4409 10.4409 k =-0.3143 0.1948 0.5882 ( 4586 PWs) bands (ev): 5.4158 5.4158 6.0413 6.0413 6.4442 6.4442 6.6756 6.6756 6.7882 6.7882 7.1769 7.1769 7.5297 7.5297 7.6809 7.6809 7.6890 7.6890 7.8642 7.8642 7.9447 7.9447 8.3780 8.3780 8.4666 8.4666 8.6122 8.6122 8.8645 8.8645 9.1863 9.1863 9.2880 9.2880 9.4115 9.4115 9.5187 9.5187 10.4971 10.4971 k =-0.3286 0.2036 0.5882 ( 4586 PWs) bands (ev): 5.4693 5.4693 6.0776 6.0776 6.4382 6.4382 6.6709 6.6709 6.7736 6.7736 7.2258 7.2258 7.5237 7.5237 7.6578 7.6578 7.6767 7.6767 7.8657 7.8657 7.9268 7.9268 8.3532 8.3532 8.4609 8.4609 8.5742 8.5742 8.8808 8.8808 9.2129 9.2129 9.2832 9.2832 9.4064 9.4064 9.4838 9.4838 10.5545 10.5545 k =-0.3429 0.2125 0.5882 ( 4586 PWs) bands (ev): 5.5239 5.5239 6.1123 6.1123 6.4332 6.4332 6.6618 6.6618 6.7589 6.7589 7.2758 7.2758 7.5193 7.5193 7.6372 7.6372 7.6660 7.6660 7.8678 7.8678 7.9083 7.9083 8.3292 8.3292 8.4499 8.4499 8.5402 8.5402 8.8964 8.8964 9.2376 9.2376 9.2798 9.2798 9.4011 9.4011 9.4504 9.4504 10.6129 10.6129 k =-0.3571 0.2213 0.5882 ( 4582 PWs) bands (ev): 5.5797 5.5797 6.1451 6.1451 6.4291 6.4291 6.6478 6.6478 6.7445 6.7445 7.3266 7.3266 7.5169 7.5169 7.6199 7.6199 7.6562 7.6562 7.8703 7.8703 7.8894 7.8894 8.3062 8.3062 8.4338 8.4338 8.5099 8.5099 8.9109 8.9109 9.2575 9.2575 9.2805 9.2805 9.3895 9.3895 9.4250 9.4250 10.6715 10.6715 k =-0.3714 0.2302 0.5882 ( 4582 PWs) bands (ev): 5.6362 5.6362 6.1759 6.1759 6.4254 6.4254 6.6288 6.6288 6.7309 6.7309 7.3780 7.3780 7.5166 7.5166 7.6058 7.6058 7.6473 7.6473 7.8671 7.8671 7.8764 7.8764 8.2844 8.2844 8.4128 8.4128 8.4832 8.4832 8.9239 8.9239 9.2655 9.2655 9.2924 9.2924 9.3644 9.3644 9.4156 9.4156 10.7292 10.7293 k =-0.3857 0.2390 0.5882 ( 4586 PWs) bands (ev): 5.6933 5.6933 6.2043 6.2043 6.4220 6.4220 6.6047 6.6047 6.7184 6.7184 7.4294 7.4294 7.5187 7.5187 7.5948 7.5948 7.6394 7.6394 7.8485 7.8485 7.8789 7.8789 8.2639 8.2639 8.3875 8.3875 8.4599 8.4599 8.9352 8.9352 9.2669 9.2669 9.3078 9.3078 9.3366 9.3366 9.4139 9.4139 10.7839 10.7839 k =-0.4000 0.2479 0.5882 ( 4592 PWs) bands (ev): 5.7505 5.7505 6.2303 6.2303 6.4182 6.4182 6.5760 6.5760 6.7073 6.7073 7.4800 7.4800 7.5232 7.5232 7.5866 7.5866 7.6328 7.6328 7.8287 7.8287 7.8829 7.8829 8.2448 8.2448 8.3586 8.3586 8.4397 8.4397 8.9444 8.9444 9.2677 9.2677 9.2990 9.2990 9.3332 9.3332 9.4148 9.4148 10.8307 10.8320 k =-0.4143 0.2567 0.5882 ( 4598 PWs) bands (ev): 5.8073 5.8073 6.2540 6.2540 6.4138 6.4138 6.5430 6.5430 6.6980 6.6980 7.5248 7.5248 7.5336 7.5336 7.5811 7.5811 7.6280 7.6280 7.8090 7.8090 7.8872 7.8872 8.2275 8.2275 8.3268 8.3268 8.4225 8.4225 8.9512 8.9512 9.2682 9.2682 9.2750 9.2750 9.3465 9.3465 9.4170 9.4170 10.8581 10.8583 k =-0.4286 0.2656 0.5882 ( 4606 PWs) bands (ev): 5.8631 5.8631 6.2756 6.2756 6.4082 6.4082 6.5068 6.5068 6.6905 6.6905 7.5366 7.5366 7.5707 7.5707 7.5800 7.5800 7.6280 7.6280 7.7900 7.7900 7.8915 7.8915 8.2122 8.2122 8.2933 8.2933 8.4084 8.4084 8.9556 8.9556 9.2513 9.2513 9.2713 9.2713 9.3584 9.3584 9.4202 9.4202 10.8703 10.8704 k =-0.4429 0.2745 0.5882 ( 4606 PWs) bands (ev): 5.9168 5.9168 6.2952 6.2952 6.4013 6.4013 6.4687 6.4687 6.6849 6.6849 7.5457 7.5457 7.5747 7.5747 7.5987 7.5987 7.6447 7.6447 7.7720 7.7720 7.8956 7.8956 8.1990 8.1990 8.2596 8.2596 8.3972 8.3972 8.9578 8.9578 9.2333 9.2333 9.2730 9.2730 9.3676 9.3676 9.4239 9.4239 10.8773 10.8774 k =-0.4571 0.2833 0.5882 ( 4598 PWs) bands (ev): 5.9665 5.9665 6.3131 6.3131 6.3928 6.3928 6.4307 6.4307 6.6810 6.6810 7.5543 7.5543 7.5748 7.5748 7.6026 7.6026 7.6779 7.6779 7.7560 7.7560 7.8991 7.8991 8.1881 8.1881 8.2279 8.2279 8.3886 8.3886 8.9582 8.9582 9.2197 9.2197 9.2747 9.2747 9.3743 9.3743 9.4278 9.4278 10.8814 10.8816 k =-0.4714 0.2922 0.5882 ( 4600 PWs) bands (ev): 6.0092 6.0092 6.3295 6.3295 6.3828 6.3828 6.3962 6.3962 6.6785 6.6785 7.5609 7.5609 7.5765 7.5765 7.6022 7.6022 7.7091 7.7091 7.7429 7.7429 7.9019 7.9019 8.1796 8.1796 8.2015 8.2015 8.3827 8.3827 8.9577 8.9577 9.2105 9.2105 9.2761 9.2761 9.3786 9.3786 9.4311 9.4311 10.8839 10.8842 k =-0.4857 0.3010 0.5882 ( 4600 PWs) bands (ev): 6.0396 6.0396 6.3446 6.3446 6.3694 6.3694 6.3726 6.3726 6.6771 6.6771 7.5643 7.5643 7.5791 7.5791 7.6015 7.6015 7.7306 7.7306 7.7341 7.7341 7.9037 7.9037 8.1728 8.1728 8.1849 8.1849 8.3791 8.3791 8.9570 8.9570 9.2051 9.2051 9.2770 9.2770 9.3809 9.3809 9.4333 9.4333 10.8848 10.8852 k =-0.5000 0.3099 0.5882 ( 4608 PWs) bands (ev): 6.0510 6.0510 6.3570 6.3570 6.3583 6.3583 6.3627 6.3627 6.6767 6.6767 7.5652 7.5652 7.5804 7.5804 7.6012 7.6012 7.7310 7.7310 7.7383 7.7383 7.9043 7.9043 8.1692 8.1692 8.1802 8.1802 8.3780 8.3780 8.9567 8.9567 9.2034 9.2034 9.2774 9.2774 9.3816 9.3816 9.4340 9.4340 10.8848 10.8849 k =-0.5000 0.3099 0.5882 ( 4608 PWs) bands (ev): 6.0510 6.0510 6.3570 6.3570 6.3583 6.3583 6.3627 6.3627 6.6767 6.6767 7.5652 7.5652 7.5804 7.5804 7.6012 7.6012 7.7310 7.7310 7.7383 7.7383 7.9043 7.9043 8.1692 8.1692 8.1802 8.1802 8.3780 8.3780 8.9567 8.9567 9.2034 9.2034 9.2774 9.2774 9.3816 9.3816 9.4340 9.4340 10.8848 10.8850 k =-0.4900 0.3037 0.5765 ( 4604 PWs) bands (ev): 6.0398 6.0398 6.3460 6.3460 6.3670 6.3670 6.3736 6.3736 6.6771 6.6771 7.5643 7.5643 7.5790 7.5790 7.6015 7.6015 7.7307 7.7307 7.7340 7.7340 7.9037 7.9037 8.1727 8.1727 8.1849 8.1849 8.3791 8.3791 8.9570 8.9570 9.2051 9.2051 9.2770 9.2770 9.3809 9.3809 9.4333 9.4333 10.8846 10.8852 k =-0.4800 0.2975 0.5647 ( 4602 PWs) bands (ev): 6.0087 6.0087 6.3355 6.3355 6.3840 6.3840 6.3896 6.3896 6.6785 6.6785 7.5619 7.5619 7.5754 7.5754 7.6024 7.6024 7.7092 7.7092 7.7429 7.7429 7.9022 7.9022 8.1790 8.1790 8.2016 8.2016 8.3824 8.3824 8.9580 8.9580 9.2101 9.2101 9.2761 9.2761 9.3787 9.3787 9.4311 9.4311 10.8835 10.8871 k =-0.4700 0.2913 0.5529 ( 4602 PWs) bands (ev): 5.9633 5.9633 6.3269 6.3269 6.4046 6.4046 6.4088 6.4088 6.6811 6.6811 7.5577 7.5577 7.5709 7.5709 7.6039 7.6039 7.6766 7.6766 7.7566 7.7566 7.9002 7.9002 8.1868 8.1868 8.2282 8.2282 8.3875 8.3875 8.9599 8.9599 9.2184 9.2184 9.2747 9.2747 9.3747 9.3747 9.4276 9.4276 10.8803 10.8808 k =-0.4600 0.2851 0.5412 ( 4608 PWs) bands (ev): 5.9079 5.9079 6.3204 6.3204 6.4241 6.4241 6.4306 6.4306 6.6854 6.6854 7.5513 7.5513 7.5675 7.5675 7.6059 7.6059 7.6362 7.6362 7.7740 7.7740 7.8978 7.8978 8.1970 8.1970 8.2603 8.2603 8.3941 8.3941 8.9627 8.9627 9.2297 9.2297 9.2730 9.2730 9.3689 9.3689 9.4233 9.4233 10.8756 10.8757 k =-0.4500 0.2789 0.5294 ( 4604 PWs) bands (ev): 5.8452 5.8452 6.3159 6.3159 6.4434 6.4434 6.4509 6.4509 6.6917 6.6917 7.5428 7.5428 7.5660 7.5660 7.5910 7.5910 7.6092 7.6092 7.7940 7.7940 7.8950 7.8950 8.2098 8.2098 8.2950 8.2950 8.4016 8.4016 8.9667 8.9667 9.2438 9.2438 9.2711 9.2711 9.3611 9.3611 9.4187 9.4187 10.8677 10.8677 k =-0.4400 0.2727 0.5176 ( 4604 PWs) bands (ev): 5.7770 5.7770 6.3136 6.3136 6.4604 6.4604 6.4696 6.4696 6.7004 6.7004 7.5313 7.5313 7.5410 7.5410 7.5715 7.5715 7.6126 7.6126 7.8160 7.8160 7.8917 7.8917 8.2253 8.2253 8.3300 8.3300 8.4097 8.4097 8.9723 8.9723 9.2596 9.2596 9.2698 9.2698 9.3514 9.3514 9.4142 9.4142 10.8547 10.8547 k =-0.4300 0.2665 0.5059 ( 4600 PWs) bands (ev): 5.7044 5.7044 6.3134 6.3134 6.4709 6.4709 6.4902 6.4902 6.7114 6.7114 7.4860 7.4860 7.5264 7.5264 7.5765 7.5765 7.6168 7.6168 7.8391 7.8391 7.8877 7.8877 8.2433 8.2433 8.3634 8.3634 8.4186 8.4186 8.9797 8.9797 9.2655 9.2655 9.2792 9.2792 9.3407 9.3407 9.4103 9.4103 10.8339 10.8339 k =-0.4200 0.2603 0.4941 ( 4596 PWs) bands (ev): 5.6280 5.6280 6.3153 6.3153 6.4750 6.4750 6.5123 6.5123 6.7243 6.7243 7.4327 7.4327 7.5187 7.5187 7.5856 7.5856 7.6216 7.6216 7.8623 7.8623 7.8833 7.8833 8.2640 8.2640 8.3923 8.3923 8.4300 8.4300 8.9893 8.9893 9.2634 9.2634 9.2934 9.2934 9.3332 9.3332 9.4076 9.4076 10.8035 10.8035 k =-0.4100 0.2541 0.4823 ( 4598 PWs) bands (ev): 5.5485 5.5485 6.3193 6.3193 6.4738 6.4738 6.5351 6.5351 6.7382 6.7382 7.3782 7.3782 7.5129 7.5129 7.5985 7.5985 7.6271 7.6271 7.8735 7.8735 7.8899 7.8899 8.2871 8.2871 8.4116 8.4116 8.4482 8.4482 9.0014 9.0014 9.2598 9.2598 9.2935 9.2935 9.3404 9.3404 9.4064 9.4064 10.7646 10.7646 k =-0.4000 0.2479 0.4706 ( 4588 PWs) bands (ev): 5.4663 5.4663 6.3254 6.3254 6.4683 6.4683 6.5583 6.5583 6.7526 6.7526 7.3232 7.3232 7.5091 7.5091 7.6154 7.6154 7.6333 7.6333 7.8669 7.8669 7.9129 7.9129 8.3125 8.3125 8.4216 8.4216 8.4727 8.4727 9.0165 9.0165 9.2534 9.2534 9.2823 9.2823 9.3605 9.3605 9.4074 9.4074 10.7199 10.7199 k =-0.3900 0.2417 0.4588 ( 4594 PWs) bands (ev): 5.3817 5.3817 6.3336 6.3336 6.4592 6.4592 6.5816 6.5816 6.7669 6.7669 7.2680 7.2680 7.5074 7.5074 7.6355 7.6355 7.6408 7.6408 7.8577 7.8577 7.9365 7.9365 8.3402 8.3402 8.4273 8.4273 8.4981 8.4981 9.0347 9.0347 9.2416 9.2416 9.2710 9.2710 9.3841 9.3841 9.4114 9.4114 10.6715 10.6716 k =-0.3800 0.2355 0.4471 ( 4590 PWs) bands (ev): 5.2953 5.2953 6.3436 6.3436 6.4473 6.4473 6.6048 6.6048 6.7808 6.7808 7.2129 7.2129 7.5078 7.5078 7.6463 7.6463 7.6624 7.6624 7.8467 7.8467 7.9598 7.9598 8.3695 8.3695 8.4315 8.4315 8.5225 8.5225 9.0563 9.0563 9.2237 9.2237 9.2619 9.2619 9.4078 9.4078 9.4196 9.4196 10.6202 10.6203 k =-0.3700 0.2293 0.4353 ( 4586 PWs) bands (ev): 5.2073 5.2073 6.3554 6.3554 6.4333 6.4333 6.6279 6.6279 6.7943 6.7943 7.1581 7.1581 7.5100 7.5100 7.6540 7.6540 7.6917 7.6917 7.8337 7.8337 7.9826 7.9826 8.3989 8.3989 8.4366 8.4366 8.5453 8.5453 9.0814 9.0814 9.2020 9.2020 9.2532 9.2532 9.4254 9.4254 9.4374 9.4374 10.5666 10.5666 k =-0.3600 0.2231 0.4235 ( 4586 PWs) bands (ev): 5.1181 5.1181 6.3684 6.3684 6.4179 6.4179 6.6506 6.6506 6.8075 6.8075 7.1039 7.1039 7.5135 7.5135 7.6618 7.6618 7.7249 7.7249 7.8191 7.8191 8.0050 8.0050 8.4199 8.4199 8.4512 8.4512 8.5667 8.5667 9.1100 9.1100 9.1784 9.1784 9.2436 9.2436 9.4399 9.4399 9.4613 9.4613 10.5117 10.5117 k =-0.3500 0.2169 0.4118 ( 4578 PWs) bands (ev): 5.0279 5.0279 6.3798 6.3798 6.4043 6.4043 6.6731 6.6731 6.8205 6.8205 7.0504 7.0504 7.5181 7.5181 7.6697 7.6697 7.7613 7.7613 7.8032 7.8032 8.0272 8.0272 8.4260 8.4260 8.4821 8.4821 8.5869 8.5869 9.1415 9.1415 9.1541 9.1541 9.2327 9.2327 9.4565 9.4565 9.4853 9.4853 10.4566 10.4566 k =-0.3400 0.2107 0.4000 ( 4586 PWs) bands (ev): 4.9372 4.9372 6.3744 6.3744 6.4081 6.4081 6.6952 6.6952 6.8337 6.8337 6.9977 6.9977 7.5230 7.5230 7.6773 7.6773 7.7811 7.7811 7.8057 7.8057 8.0496 8.0496 8.4273 8.4273 8.5193 8.5193 8.6064 8.6064 9.1274 9.1274 9.1766 9.1766 9.2217 9.2217 9.4754 9.4754 9.5084 9.5084 10.4022 10.4022 k =-0.3300 0.2045 0.3882 ( 4584 PWs) bands (ev): 4.8462 4.8462 6.3569 6.3569 6.4246 6.4246 6.7169 6.7169 6.8472 6.8472 6.9459 6.9459 7.5279 7.5279 7.6839 7.6839 7.7643 7.7643 7.8468 7.8468 8.0729 8.0729 8.4274 8.4274 8.5594 8.5594 8.6255 8.6255 9.1013 9.1013 9.1967 9.1967 9.2267 9.2267 9.4962 9.4962 9.5303 9.5303 10.3492 10.3492 k =-0.3200 0.1983 0.3765 ( 4584 PWs) bands (ev): 4.7552 4.7552 6.3373 6.3373 6.4440 6.4440 6.7382 6.7382 6.8611 6.8611 6.8956 6.8956 7.5321 7.5321 7.6871 7.6871 7.7477 7.7477 7.8911 7.8911 8.0981 8.0981 8.4271 8.4271 8.6015 8.6015 8.6445 8.6445 9.0748 9.0748 9.1856 9.1856 9.2648 9.2648 9.5182 9.5182 9.5508 9.5508 10.2981 10.2981 k =-0.3100 0.1921 0.3647 ( 4588 PWs) bands (ev): 4.6645 4.6645 6.3172 6.3172 6.4648 6.4648 6.7587 6.7587 6.8456 6.8456 6.8771 6.8771 7.5352 7.5352 7.6818 7.6818 7.7379 7.7379 7.9358 7.9358 8.1266 8.1266 8.4267 8.4267 8.6453 8.6453 8.6637 8.6637 9.0482 9.0482 9.1696 9.1696 9.3095 9.3095 9.5410 9.5410 9.5699 9.5699 10.2493 10.2493 k =-0.3000 0.1859 0.3529 ( 4586 PWs) bands (ev): 4.5743 4.5743 6.2971 6.2971 6.4866 6.4866 6.7736 6.7736 6.8036 6.8036 6.8930 6.8930 7.5367 7.5367 7.6652 7.6652 7.7381 7.7381 7.9789 7.9789 8.1602 8.1602 8.4266 8.4266 8.6826 8.6826 8.6911 8.6911 9.0218 9.0218 9.1521 9.1521 9.3574 9.3574 9.5642 9.5642 9.5876 9.5876 10.2031 10.2031 k =-0.2900 0.1797 0.3412 ( 4586 PWs) bands (ev): 4.4849 4.4849 6.2772 6.2772 6.5091 6.5091 6.7442 6.7442 6.8068 6.8068 6.9103 6.9103 7.5364 7.5364 7.6416 7.6416 7.7442 7.7442 8.0188 8.0188 8.2005 8.2005 8.4268 8.4268 8.7025 8.7025 8.7373 8.7373 8.9958 8.9958 9.1338 9.1338 9.4075 9.4075 9.5871 9.5871 9.6040 9.6040 10.1599 10.1599 k =-0.2800 0.1735 0.3294 ( 4588 PWs) bands (ev): 4.3966 4.3966 6.2579 6.2579 6.5319 6.5319 6.6994 6.6994 6.8267 6.8267 6.9290 6.9290 7.5338 7.5338 7.6148 7.6148 7.7526 7.7526 8.0546 8.0546 8.2483 8.2483 8.4275 8.4275 8.7225 8.7225 8.7844 8.7844 8.9708 8.9708 9.1150 9.1150 9.4594 9.4594 9.6086 9.6086 9.6200 9.6200 10.1199 10.1199 k =-0.2700 0.1673 0.3176 ( 4590 PWs) bands (ev): 4.3095 4.3095 6.2394 6.2394 6.5547 6.5547 6.6549 6.6549 6.8481 6.8481 6.9491 6.9491 7.5288 7.5288 7.5863 7.5863 7.7620 7.7620 8.0867 8.0867 8.3031 8.3031 8.4286 8.4286 8.7426 8.7426 8.8304 8.8304 8.9482 8.9482 9.0961 9.0961 9.5125 9.5125 9.6259 9.6259 9.6383 9.6383 10.0835 10.0835 k =-0.2600 0.1611 0.3059 ( 4588 PWs) bands (ev): 4.2240 4.2240 6.2219 6.2219 6.5764 6.5764 6.6122 6.6122 6.8702 6.8702 6.9706 6.9706 7.5211 7.5211 7.5570 7.5570 7.7719 7.7719 8.1164 8.1164 8.3634 8.3634 8.4303 8.4303 8.7625 8.7625 8.8677 8.8677 8.9356 8.9356 9.0778 9.0778 9.5661 9.5661 9.6387 9.6387 9.6590 9.6590 10.0512 10.0512 k =-0.2500 0.1549 0.2941 ( 4588 PWs) bands (ev): 4.1401 4.1401 6.2056 6.2056 6.5666 6.5666 6.6018 6.6018 6.8930 6.8930 6.9934 6.9934 7.5102 7.5102 7.5281 7.5281 7.7819 7.7819 8.1447 8.1447 8.4265 8.4265 8.4338 8.4338 8.7815 8.7815 8.8725 8.8725 8.9563 8.9563 9.0609 9.0609 9.6192 9.6192 9.6491 9.6491 9.6800 9.6800 10.0235 10.0235 k =-0.2400 0.1487 0.2824 ( 4584 PWs) bands (ev): 4.0581 4.0581 6.1906 6.1906 6.5265 6.5265 6.6221 6.6221 6.9165 6.9165 7.0175 7.0175 7.4918 7.4918 7.5043 7.5043 7.7920 7.7920 8.1728 8.1728 8.4342 8.4342 8.4959 8.4959 8.7988 8.7988 8.8552 8.8552 8.9979 8.9979 9.0485 9.0485 9.6568 9.6568 9.6712 9.6712 9.7009 9.7009 10.0014 10.0015 k =-0.2300 0.1425 0.2706 ( 4576 PWs) bands (ev): 3.9781 3.9781 6.1770 6.1770 6.4869 6.4869 6.6421 6.6421 6.9409 6.9409 7.0426 7.0426 7.4640 7.4640 7.4881 7.4881 7.8021 7.8021 8.2013 8.2013 8.4366 8.4366 8.5653 8.5653 8.8126 8.8126 8.8340 8.8340 9.0212 9.0212 9.0631 9.0631 9.6638 9.6638 9.7126 9.7126 9.7273 9.7273 9.9864 9.9866 k =-0.2200 0.1363 0.2588 ( 4564 PWs) bands (ev): 3.9004 3.9004 6.1651 6.1651 6.4487 6.4487 6.6609 6.6609 6.9662 6.9662 7.0682 7.0682 7.4347 7.4347 7.4723 7.4723 7.8119 7.8119 8.2306 8.2306 8.4391 8.4391 8.6360 8.6360 8.8099 8.8099 8.8241 8.8241 9.0187 9.0187 9.1102 9.1102 9.6683 9.6683 9.7343 9.7343 9.7664 9.7664 9.9580 9.9580 k =-0.2100 0.1301 0.2471 ( 4559 PWs) bands (ev): 3.8251 3.8251 6.1549 6.1549 6.4118 6.4118 6.6782 6.6782 6.9924 6.9924 7.0938 7.0938 7.4057 7.4057 7.4563 7.4563 7.8216 7.8216 8.2609 8.2609 8.4413 8.4413 8.7069 8.7069 8.7891 8.7891 8.8264 8.8264 9.0189 9.0189 9.1619 9.1619 9.6696 9.6696 9.7516 9.7516 9.7990 9.7990 9.9190 9.9190 k =-0.2000 0.1239 0.2353 ( 4575 PWs) bands (ev): 3.7524 3.7524 6.1465 6.1465 6.3764 6.3764 6.6938 6.6938 7.0194 7.0194 7.1181 7.1181 7.3773 7.3773 7.4410 7.4410 7.8310 7.8310 8.2923 8.2923 8.4433 8.4433 8.7617 8.7617 8.7843 8.7843 8.8222 8.8222 9.0258 9.0258 9.2143 9.2143 9.6663 9.6663 9.7671 9.7671 9.8196 9.8196 9.8843 9.8843 k =-0.1900 0.1177 0.2235 ( 4575 PWs) bands (ev): 3.6823 3.6823 6.1400 6.1400 6.3425 6.3425 6.7077 6.7077 7.0470 7.0470 7.1396 7.1396 7.3497 7.3497 7.4284 7.4284 7.8400 7.8400 8.3247 8.3247 8.4450 8.4450 8.7449 8.7449 8.8118 8.8118 8.8516 8.8516 9.0388 9.0388 9.2668 9.2668 9.6557 9.6557 9.7810 9.7810 9.8273 9.8273 9.8597 9.8597 k =-0.1800 0.1116 0.2118 ( 4581 PWs) bands (ev): 3.6151 3.6151 6.1354 6.1354 6.3102 6.3102 6.7200 6.7200 7.0752 7.0752 7.1555 7.1555 7.3232 7.3232 7.4211 7.4211 7.8486 7.8486 8.3580 8.3580 8.4464 8.4464 8.7251 8.7251 8.7972 8.7972 8.9217 8.9217 9.0565 9.0565 9.3188 9.3188 9.6352 9.6352 9.7935 9.7935 9.8210 9.8210 9.8541 9.8541 k =-0.1700 0.1054 0.2000 ( 4587 PWs) bands (ev): 3.5509 3.5509 6.1327 6.1327 6.2794 6.2794 6.7307 6.7307 7.1035 7.1035 7.1629 7.1629 7.2980 7.2980 7.4223 7.4223 7.8569 7.8569 8.3914 8.3914 8.4478 8.4478 8.7060 8.7060 8.7797 8.7797 8.9911 8.9911 9.0773 9.0773 9.3700 9.3700 9.6041 9.6041 9.8045 9.8045 9.8133 9.8133 9.8590 9.8590 k =-0.1600 0.0992 0.1882 ( 4591 PWs) bands (ev): 3.4897 3.4897 6.1320 6.1320 6.2501 6.2501 6.7399 6.7399 7.1313 7.1313 7.1604 7.1604 7.2741 7.2741 7.4340 7.4340 7.8647 7.8647 8.4219 8.4219 8.4521 8.4521 8.6876 8.6876 8.7606 8.7606 9.0591 9.0591 9.1001 9.1001 9.4195 9.4195 9.5647 9.5647 9.8109 9.8109 9.8149 9.8149 9.8671 9.8671 k =-0.1500 0.0930 0.1765 ( 4591 PWs) bands (ev): 3.4317 3.4317 6.1333 6.1333 6.2225 6.2225 6.7478 6.7478 7.1443 7.1443 7.1624 7.1624 7.2516 7.2516 7.4559 7.4559 7.8722 7.8722 8.4364 8.4364 8.4721 8.4721 8.6702 8.6702 8.7408 8.7408 9.1187 9.1187 9.1311 9.1311 9.4641 9.4641 9.5229 9.5229 9.8142 9.8142 9.8239 9.8239 9.8772 9.8772 k =-0.1400 0.0868 0.1647 ( 4603 PWs) bands (ev): 3.3770 3.3770 6.1364 6.1364 6.1965 6.1965 6.7543 6.7543 7.1248 7.1248 7.1884 7.1884 7.2309 7.2309 7.4860 7.4860 7.8791 7.8791 8.4379 8.4379 8.5045 8.5045 8.6538 8.6538 8.7209 8.7209 9.1455 9.1455 9.1938 9.1938 9.4590 9.4590 9.5252 9.5252 9.8210 9.8210 9.8324 9.8324 9.8887 9.8887 k =-0.1300 0.0806 0.1529 ( 4597 PWs) bands (ev): 3.3257 3.3257 6.1415 6.1415 6.1722 6.1722 6.7599 6.7599 7.0989 7.0989 7.2068 7.2068 7.2196 7.2196 7.5221 7.5221 7.8856 7.8856 8.4364 8.4364 8.5388 8.5388 8.6384 8.6384 8.7014 8.7014 9.1694 9.1694 9.2576 9.2576 9.4104 9.4104 9.5673 9.5673 9.8302 9.8302 9.8404 9.8404 9.9014 9.9014 k =-0.1200 0.0744 0.1412 ( 4591 PWs) bands (ev): 3.2778 3.2778 6.1477 6.1477 6.1502 6.1502 6.7644 6.7644 7.0694 7.0694 7.1915 7.1915 7.2425 7.2425 7.5624 7.5624 7.8917 7.8917 8.4339 8.4339 8.5725 8.5725 8.6242 8.6242 8.6828 8.6828 9.1925 9.1925 9.3136 9.3136 9.3643 9.3643 9.6102 9.6102 9.8409 9.8409 9.8480 9.8480 9.9149 9.9149 k =-0.1100 0.0682 0.1294 ( 4587 PWs) bands (ev): 3.2335 3.2335 6.1286 6.1286 6.1569 6.1569 6.7681 6.7681 7.0378 7.0378 7.1750 7.1750 7.2668 7.2668 7.6055 7.6055 7.8973 7.8973 8.4308 8.4308 8.6012 8.6012 8.6139 8.6139 8.6664 8.6664 9.2144 9.2144 9.2922 9.2922 9.3937 9.3937 9.6512 9.6512 9.8513 9.8513 9.8564 9.8564 9.9288 9.9288 k =-0.1000 0.0620 0.1176 ( 4587 PWs) bands (ev): 3.1928 3.1928 6.1094 6.1094 6.1669 6.1669 6.7711 6.7711 7.0051 7.0051 7.1597 7.1597 7.2899 7.2899 7.6506 7.6506 7.9023 7.9023 8.4273 8.4273 8.5962 8.5962 8.6287 8.6287 8.6597 8.6597 9.2266 9.2266 9.2467 9.2467 9.4544 9.4544 9.6897 9.6897 9.8584 9.8584 9.8681 9.8681 9.9425 9.9425 k =-0.0900 0.0558 0.1059 ( 4599 PWs) bands (ev): 3.1558 3.1558 6.0919 6.0919 6.1782 6.1782 6.7735 6.7735 6.9722 6.9722 7.1459 7.1459 7.3113 7.3113 7.6967 7.6967 7.9069 7.9069 8.4236 8.4236 8.5850 8.5850 8.6240 8.6240 8.6794 8.6794 9.1784 9.1784 9.2586 9.2586 9.5164 9.5164 9.7254 9.7254 9.8637 9.8637 9.8813 9.8813 9.9556 9.9556 k =-0.0800 0.0496 0.0941 ( 4599 PWs) bands (ev): 3.1225 3.1225 6.0763 6.0763 6.1905 6.1905 6.7753 6.7753 6.9397 6.9397 7.1336 7.1336 7.3309 7.3309 7.7433 7.7433 7.9109 7.9109 8.4198 8.4198 8.5744 8.5744 8.6116 8.6116 8.7067 8.7067 9.1227 9.1227 9.2767 9.2767 9.5781 9.5781 9.7582 9.7582 9.8681 9.8681 9.8947 9.8947 9.9676 9.9676 k =-0.0700 0.0434 0.0824 ( 4609 PWs) bands (ev): 3.0930 3.0930 6.0624 6.0624 6.2035 6.2035 6.7767 6.7767 6.9082 6.9082 7.1227 7.1227 7.3485 7.3485 7.7894 7.7894 7.9145 7.9145 8.4161 8.4161 8.5647 8.5647 8.5996 8.5996 8.7332 8.7332 9.0680 9.0680 9.2934 9.2934 9.6390 9.6390 9.7877 9.7877 9.8717 9.8717 9.9080 9.9080 9.9781 9.9781 k =-0.0600 0.0372 0.0706 ( 4609 PWs) bands (ev): 3.0673 3.0673 6.0503 6.0503 6.2168 6.2168 6.7778 6.7778 6.8786 6.8786 7.1133 7.1133 7.3640 7.3640 7.8341 7.8341 7.9177 7.9177 8.4127 8.4127 8.5560 8.5560 8.5889 8.5889 8.7575 8.7575 9.0156 9.0156 9.3085 9.3085 9.6985 9.6985 9.8139 9.8139 9.8747 9.8748 9.9207 9.9207 9.9868 9.9868 k =-0.0500 0.0310 0.0588 ( 4615 PWs) bands (ev): 3.0456 3.0456 6.0401 6.0401 6.2298 6.2298 6.7786 6.7786 6.8515 6.8515 7.1053 7.1053 7.3772 7.3772 7.8762 7.8762 7.9202 7.9202 8.4095 8.4095 8.5483 8.5483 8.5799 8.5799 8.7789 8.7789 8.9668 8.9668 9.3216 9.3216 9.7554 9.7554 9.8369 9.8369 9.8773 9.8773 9.9325 9.9325 9.9935 9.9935 k =-0.0400 0.0248 0.0471 ( 4615 PWs) bands (ev): 3.0277 3.0277 6.0317 6.0317 6.2419 6.2419 6.7792 6.7792 6.8276 6.8276 7.0989 7.0989 7.3881 7.3881 7.9140 7.9140 7.9229 7.9229 8.4068 8.4068 8.5418 8.5418 8.5726 8.5726 8.7970 8.7970 8.9231 8.9231 9.3326 9.3326 9.8073 9.8073 9.8577 9.8577 9.8797 9.8797 9.9431 9.9431 9.9982 9.9982 k =-0.0300 0.0186 0.0353 ( 4615 PWs) bands (ev): 3.0138 3.0138 6.0251 6.0251 6.2524 6.2524 6.7795 6.7795 6.8079 6.8079 7.0939 7.0939 7.3967 7.3967 7.9238 7.9238 7.9476 7.9476 8.4046 8.4046 8.5365 8.5365 8.5670 8.5670 8.8112 8.8112 8.8863 8.8863 9.3412 9.3412 9.8468 9.8468 9.8785 9.8785 9.8850 9.8850 9.9524 9.9524 10.0008 10.0008 k =-0.0200 0.0124 0.0235 ( 4617 PWs) bands (ev): 3.0039 3.0039 6.0204 6.0204 6.2607 6.2607 6.7795 6.7795 6.7932 6.7932 7.0903 7.0903 7.4029 7.4029 7.9251 7.9251 7.9729 7.9729 8.4030 8.4030 8.5326 8.5326 8.5631 8.5631 8.8206 8.8206 8.8590 8.8590 9.3475 9.3475 9.8652 9.8652 9.8837 9.8837 9.9142 9.9142 9.9608 9.9608 10.0010 10.0010 k =-0.0100 0.0062 0.0118 ( 4605 PWs) bands (ev): 2.9979 2.9979 6.0176 6.0176 6.2660 6.2660 6.7787 6.7787 6.7849 6.7849 7.0881 7.0881 7.4067 7.4067 7.9258 7.9258 7.9890 7.9890 8.4021 8.4021 8.5303 8.5303 8.5608 8.5608 8.8235 8.8235 8.8445 8.8445 9.3513 9.3513 9.8718 9.8718 9.8866 9.8866 9.9388 9.9388 9.9699 9.9699 9.9987 9.9987 k = 0.0000 0.0000 0.0000 ( 4599 PWs) bands (ev): 2.9959 2.9959 6.0167 6.0167 6.2678 6.2678 6.7776 6.7776 6.7829 6.7829 7.0875 7.0875 7.4079 7.4079 7.9260 7.9260 7.9946 7.9946 8.4017 8.4017 8.5295 8.5295 8.5600 8.5600 8.8224 8.8224 8.8416 8.8416 9.3526 9.3526 9.8734 9.8734 9.8879 9.8879 9.9465 9.9465 9.9767 9.9767 9.9959 9.9959 k = 0.0000 0.0000 0.0000 ( 4599 PWs) bands (ev): 2.9959 2.9959 6.0167 6.0167 6.2678 6.2678 6.7776 6.7776 6.7829 6.7829 7.0875 7.0875 7.4079 7.4079 7.9260 7.9260 7.9946 7.9946 8.4017 8.4017 8.5295 8.5295 8.5600 8.5600 8.8224 8.8224 8.8416 8.8416 9.3526 9.3526 9.8734 9.8734 9.8879 9.8879 9.9465 9.9465 9.9767 9.9767 9.9959 9.9959 k = 0.0088 0.0143-0.0000 ( 4599 PWs) bands (ev): 2.9979 2.9979 6.0178 6.0178 6.2693 6.2693 6.7781 6.7781 6.7834 6.7834 7.0796 7.0796 7.4153 7.4153 7.9106 7.9106 8.0099 8.0099 8.4012 8.4012 8.5282 8.5282 8.5586 8.5586 8.8226 8.8226 8.8418 8.8418 9.3507 9.3507 9.8385 9.8385 9.8465 9.8465 9.9764 9.9764 10.0084 10.0084 10.0094 10.0094 k = 0.0177 0.0285-0.0000 ( 4603 PWs) bands (ev): 3.0039 3.0039 6.0209 6.0209 6.2739 6.2739 6.7795 6.7795 6.7848 6.7848 7.0580 7.0580 7.4356 7.4356 7.8807 7.8807 8.0398 8.0398 8.3996 8.3996 8.5241 8.5241 8.5542 8.5542 8.8230 8.8230 8.8426 8.8426 9.3450 9.3450 9.7756 9.7756 9.7832 9.7832 9.9972 9.9972 10.0567 10.0567 10.0579 10.0579 k = 0.0265 0.0428-0.0000 ( 4607 PWs) bands (ev): 3.0139 3.0139 6.0262 6.0262 6.2815 6.2815 6.7818 6.7818 6.7872 6.7872 7.0268 7.0268 7.4647 7.4647 7.8475 7.8475 8.0729 8.0729 8.3969 8.3969 8.5175 8.5175 8.5470 8.5470 8.8235 8.8235 8.8437 8.8437 9.3359 9.3359 9.7069 9.7069 9.7171 9.7171 10.0159 10.0159 10.0403 10.0403 10.1152 10.1152 k = 0.0354 0.0571-0.0000 ( 4595 PWs) bands (ev): 3.0279 3.0279 6.0336 6.0336 6.2922 6.2922 6.7851 6.7851 6.7906 6.7906 6.9896 6.9896 7.4988 7.4988 7.8135 7.8135 8.1068 8.1068 8.3931 8.3931 8.5083 8.5083 8.5370 8.5370 8.8238 8.8238 8.8450 8.8450 9.3240 9.3240 9.6366 9.6366 9.6505 9.6505 9.9596 9.9596 10.0395 10.0395 10.1717 10.1717 k = 0.0442 0.0713-0.0000 ( 4595 PWs) bands (ev): 3.0459 3.0459 6.0430 6.0430 6.3059 6.3059 6.7893 6.7893 6.7948 6.7948 6.9491 6.9491 7.5355 7.5355 7.7795 7.7795 8.1406 8.1406 8.3881 8.3881 8.4967 8.4967 8.5243 8.5243 8.8236 8.8236 8.8460 8.8460 9.3098 9.3098 9.5662 9.5662 9.5846 9.5846 9.8697 9.8697 10.0682 10.0682 10.2258 10.2258 k = 0.0530 0.0856-0.0000 ( 4600 PWs) bands (ev): 3.0678 3.0678 6.0544 6.0544 6.3226 6.3226 6.7943 6.7943 6.7999 6.7999 6.9068 6.9068 7.5730 7.5730 7.7457 7.7457 8.1740 8.1740 8.3820 8.3820 8.4827 8.4827 8.5091 8.5091 8.8224 8.8224 8.8463 8.8463 9.2939 9.2939 9.4969 9.4969 9.5205 9.5205 9.7769 9.7769 10.1016 10.1016 10.2768 10.2768 k = 0.0619 0.0999-0.0000 ( 4600 PWs) bands (ev): 3.0936 3.0936 6.0678 6.0678 6.3422 6.3422 6.8001 6.8001 6.8059 6.8059 6.8638 6.8638 7.6104 7.6104 7.7124 7.7124 8.2068 8.2068 8.3747 8.3747 8.4663 8.4663 8.4913 8.4913 8.8196 8.8196 8.8453 8.8453 9.2769 9.2769 9.4300 9.4300 9.4591 9.4591 9.6828 9.6828 10.1392 10.1392 10.3245 10.3246 k = 0.0707 0.1141-0.0000 ( 4600 PWs) bands (ev): 3.1233 3.1233 6.0830 6.0830 6.3648 6.3648 6.8067 6.8067 6.8119 6.8119 6.8214 6.8214 7.6467 7.6467 7.6798 7.6798 8.2388 8.2388 8.3662 8.3662 8.4476 8.4476 8.4710 8.4710 8.8144 8.8144 8.8420 8.8420 9.2593 9.2593 9.3668 9.3668 9.4017 9.4017 9.5880 9.5880 10.1806 10.1806 10.3687 10.3687 k = 0.0796 0.1284-0.0000 ( 4608 PWs) bands (ev): 3.1568 3.1568 6.1002 6.1002 6.3902 6.3902 6.7778 6.7778 6.8140 6.8140 6.8204 6.8204 7.6478 7.6478 7.6819 7.6819 8.2697 8.2697 8.3564 8.3564 8.4267 8.4267 8.4482 8.4482 8.8062 8.8062 8.8355 8.8355 9.2412 9.2412 9.3087 9.3087 9.3496 9.3496 9.4929 9.4929 10.2252 10.2252 10.4091 10.4092 k = 0.0884 0.1427-0.0000 ( 4608 PWs) bands (ev): 3.1942 3.1942 6.1190 6.1190 6.4184 6.4184 6.7361 6.7361 6.8219 6.8219 6.8285 6.8285 7.6169 7.6169 7.7149 7.7149 8.2994 8.2994 8.3452 8.3452 8.4037 8.4037 8.4230 8.4230 8.7941 8.7941 8.8245 8.8245 9.2232 9.2232 9.2576 9.2576 9.3040 9.3040 9.3981 9.3981 10.2727 10.2727 10.4457 10.4462 k = 0.0972 0.1569-0.0000 ( 4608 PWs) bands (ev): 3.2352 3.2352 6.1396 6.1396 6.4494 6.4494 6.6955 6.6955 6.8304 6.8304 6.8371 6.8371 7.5869 7.5869 7.7458 7.7458 8.3275 8.3275 8.3323 8.3323 8.3788 8.3788 8.3955 8.3955 8.7776 8.7776 8.8076 8.8076 9.2053 9.2053 9.2147 9.2147 9.2662 9.2662 9.3039 9.3039 10.3228 10.3228 10.4785 10.4788 k = 0.1061 0.1712-0.0000 ( 4600 PWs) bands (ev): 3.2799 3.2799 6.1616 6.1616 6.4831 6.4831 6.6563 6.6563 6.8393 6.8393 6.8462 6.8462 7.5580 7.5580 7.7744 7.7744 8.3170 8.3170 8.3501 8.3501 8.3525 8.3525 8.3694 8.3694 8.7564 8.7564 8.7843 8.7843 9.1786 9.1786 9.1879 9.1879 9.2136 9.2136 9.2366 9.2366 10.3749 10.3749 10.5074 10.5093 k = 0.1149 0.1854-0.0000 ( 4588 PWs) bands (ev): 3.3282 3.3282 6.1851 6.1851 6.5195 6.5195 6.6187 6.6187 6.8484 6.8484 6.8557 6.8557 7.5303 7.5303 7.8004 7.8004 8.2977 8.2977 8.3266 8.3266 8.3289 8.3289 8.3831 8.3831 8.7309 8.7309 8.7549 8.7549 9.1111 9.1111 9.1655 9.1655 9.1717 9.1717 9.2150 9.2150 10.4288 10.4288 10.5325 10.5326 k = 0.1238 0.1997-0.0000 ( 4612 PWs) bands (ev): 3.3800 3.3800 6.2099 6.2099 6.5583 6.5583 6.5829 6.5829 6.8576 6.8576 6.8652 6.8652 7.5037 7.5037 7.8235 7.8235 8.2715 8.2715 8.2939 8.2939 8.3039 8.3039 8.4062 8.4062 8.7022 8.7022 8.7206 8.7206 9.0209 9.0209 9.1503 9.1503 9.1571 9.1571 9.2003 9.2003 10.4834 10.4834 10.5545 10.5547 k = 0.1326 0.2140-0.0000 ( 4620 PWs) bands (ev): 3.4353 3.4353 6.2358 6.2358 6.5490 6.5490 6.5997 6.5997 6.8668 6.8668 6.8747 6.8747 7.4784 7.4784 7.8438 7.8438 8.2388 8.2388 8.2560 8.2560 8.2842 8.2842 8.4279 8.4279 8.6714 8.6714 8.6835 8.6835 8.9305 8.9305 9.1441 9.1441 9.1443 9.1443 9.1916 9.1916 10.5358 10.5359 10.5756 10.5756 k = 0.1415 0.2282-0.0000 ( 4620 PWs) bands (ev): 3.4940 3.4940 6.2627 6.2627 6.5172 6.5172 6.6434 6.6434 6.8759 6.8759 6.8840 6.8840 7.4545 7.4545 7.8612 7.8612 8.2020 8.2020 8.2159 8.2159 8.2654 8.2654 8.4475 8.4475 8.6401 8.6401 8.6452 8.6452 8.8417 8.8417 9.1332 9.1332 9.1440 9.1440 9.1880 9.1880 10.5703 10.5703 10.5807 10.5807 k = 0.1503 0.2425-0.0000 ( 4620 PWs) bands (ev): 3.5559 3.5559 6.2902 6.2902 6.4875 6.4875 6.6894 6.6894 6.8844 6.8844 6.8928 6.8928 7.4319 7.4319 7.8756 7.8756 8.1625 8.1625 8.1742 8.1742 8.2464 8.2464 8.4645 8.4645 8.6072 8.6072 8.6096 8.6096 8.7548 8.7548 9.1235 9.1235 9.1484 9.1484 9.1889 9.1889 10.5819 10.5819 10.5839 10.5839 k = 0.1591 0.2568-0.0000 ( 4620 PWs) bands (ev): 3.6210 3.6210 6.3183 6.3183 6.4602 6.4602 6.7376 6.7376 6.8923 6.8923 6.9010 6.9010 7.4108 7.4108 7.8870 7.8870 8.1212 8.1212 8.1315 8.1315 8.2270 8.2270 8.4777 8.4777 8.5702 8.5702 8.5816 8.5816 8.6705 8.6705 9.1152 9.1152 9.1561 9.1561 9.1933 9.1933 10.5807 10.5807 10.5902 10.5902 k = 0.1680 0.2710-0.0000 ( 4612 PWs) bands (ev): 3.6891 3.6891 6.3465 6.3465 6.4351 6.4351 6.7877 6.7877 6.8992 6.8992 6.9081 6.9081 7.3913 7.3913 7.8954 7.8954 8.0790 8.0790 8.0885 8.0885 8.2071 8.2071 8.4845 8.4845 8.5338 8.5338 8.5594 8.5594 8.5902 8.5902 9.1083 9.1083 9.1664 9.1664 9.2005 9.2005 10.5782 10.5782 10.5921 10.5921 k = 0.1768 0.2853-0.0000 ( 4604 PWs) bands (ev): 3.7602 3.7602 6.3746 6.3746 6.4125 6.4125 6.8398 6.8398 6.9047 6.9047 6.9140 6.9140 7.3732 7.3732 7.9009 7.9009 8.0366 8.0366 8.0459 8.0459 8.1867 8.1867 8.4799 8.4799 8.4907 8.4907 8.5217 8.5217 8.5479 8.5479 9.1029 9.1029 9.1786 9.1786 9.2099 9.2099 10.5748 10.5748 10.5904 10.5904 k = 0.1857 0.2996-0.0000 ( 4616 PWs) bands (ev): 3.8340 3.8340 6.3923 6.3923 6.4023 6.4023 6.8935 6.8935 6.9088 6.9088 6.9181 6.9181 7.3568 7.3568 7.9032 7.9032 7.9947 7.9947 8.0046 8.0046 8.1659 8.1659 8.4249 8.4249 8.4641 8.4641 8.4813 8.4813 8.5471 8.5471 9.0988 9.0988 9.1922 9.1922 9.2209 9.2209 10.5704 10.5704 10.5855 10.5855 k = 0.1945 0.3138-0.0000 ( 4620 PWs) bands (ev): 3.9106 3.9106 6.3747 6.3747 6.4290 6.4290 6.9106 6.9106 6.9203 6.9203 6.9489 6.9489 7.3419 7.3419 7.9020 7.9020 7.9541 7.9541 7.9660 7.9660 8.1449 8.1449 8.3545 8.3545 8.4434 8.4434 8.4519 8.4519 8.5509 8.5509 9.0961 9.0961 9.2067 9.2067 9.2331 9.2331 10.5644 10.5644 10.5778 10.5778 k = 0.2033 0.3281-0.0000 ( 4612 PWs) bands (ev): 3.9897 3.9897 6.3595 6.3595 6.4544 6.4544 6.9104 6.9104 6.9202 6.9202 7.0057 7.0057 7.3287 7.3287 7.8950 7.8950 7.9154 7.9154 7.9330 7.9330 8.1239 8.1239 8.2869 8.2869 8.4219 8.4219 8.4262 8.4262 8.5552 8.5552 9.0948 9.0948 9.2218 9.2218 9.2460 9.2460 10.5563 10.5563 10.5678 10.5678 k = 0.2122 0.3424-0.0000 ( 4620 PWs) bands (ev): 4.0712 4.0712 6.3469 6.3469 6.4780 6.4780 6.9075 6.9075 6.9174 6.9174 7.0636 7.0636 7.3172 7.3172 7.8761 7.8761 7.8792 7.8792 7.9124 7.9124 8.1030 8.1030 8.2236 8.2236 8.4011 8.4011 8.4032 8.4032 8.5585 8.5585 9.0946 9.0946 9.2370 9.2370 9.2592 9.2592 10.5457 10.5458 10.5561 10.5561 k = 0.2210 0.3566-0.0000 ( 4628 PWs) bands (ev): 4.1549 4.1549 6.3367 6.3367 6.4992 6.4992 6.9019 6.9019 6.9117 6.9117 7.1224 7.1224 7.3073 7.3073 7.8460 7.8460 7.8487 7.8487 7.9014 7.9014 8.0825 8.0825 8.1654 8.1654 8.3815 8.3815 8.3826 8.3826 8.5602 8.5602 9.0956 9.0956 9.2521 9.2521 9.2723 9.2723 10.5330 10.5330 10.5433 10.5433 k = 0.2299 0.3709-0.0000 ( 4628 PWs) bands (ev): 4.2406 4.2406 6.3291 6.3291 6.5175 6.5175 6.8932 6.8932 6.9030 6.9030 7.1819 7.1819 7.2992 7.2992 7.8159 7.8159 7.8212 7.8212 7.8920 7.8920 8.0625 8.0625 8.1130 8.1130 8.3637 8.3637 8.3644 8.3644 8.5601 8.5601 9.0976 9.0976 9.2665 9.2665 9.2850 9.2850 10.5188 10.5188 10.5301 10.5301 k = 0.2387 0.3852-0.0000 ( 4604 PWs) bands (ev): 4.3282 4.3282 6.3240 6.3240 6.5323 6.5323 6.8815 6.8815 6.8911 6.8911 7.2418 7.2418 7.2928 7.2928 7.7892 7.7892 7.7961 7.7961 7.8820 7.8820 8.0431 8.0431 8.0674 8.0674 8.3477 8.3477 8.3486 8.3486 8.5581 8.5581 9.1005 9.1005 9.2799 9.2799 9.2967 9.2967 10.5041 10.5041 10.5172 10.5172 k = 0.2475 0.3994-0.0000 ( 4604 PWs) bands (ev): 4.4175 4.4175 6.3213 6.3213 6.5431 6.5431 6.8668 6.8668 6.8761 6.8761 7.2881 7.2881 7.3015 7.3015 7.7658 7.7658 7.7740 7.7740 7.8710 7.8710 8.0215 8.0215 8.0321 8.0321 8.3336 8.3336 8.3351 8.3351 8.5540 8.5540 9.1042 9.1042 9.2918 9.2918 9.3071 9.3071 10.4897 10.4897 10.5053 10.5053 k = 0.2564 0.4137-0.0000 ( 4596 PWs) bands (ev): 4.5082 4.5082 6.3210 6.3210 6.5494 6.5494 6.8493 6.8493 6.8583 6.8583 7.2851 7.2851 7.3607 7.3607 7.7455 7.7455 7.7548 7.7548 7.8591 7.8591 7.9924 7.9924 8.0130 8.0130 8.3215 8.3215 8.3240 8.3240 8.5481 8.5481 9.1085 9.1085 9.3019 9.3019 9.3159 9.3159 10.4767 10.4767 10.4953 10.4953 k = 0.2652 0.4280-0.0000 ( 4588 PWs) bands (ev): 4.6002 4.6002 6.3230 6.3230 6.5509 6.5509 6.8293 6.8293 6.8379 6.8379 7.2839 7.2839 7.4186 7.4186 7.7283 7.7283 7.7382 7.7382 7.8463 7.8463 7.9677 7.9677 7.9994 7.9994 8.3115 8.3115 8.3151 8.3151 8.5401 8.5401 9.1133 9.1133 9.3097 9.3097 9.3227 9.3227 10.4659 10.4659 10.4880 10.4880 k = 0.2741 0.4422-0.0000 ( 4588 PWs) bands (ev): 4.6931 4.6931 6.3272 6.3272 6.5476 6.5476 6.8071 6.8071 6.8152 6.8152 7.2845 7.2845 7.4742 7.4742 7.7136 7.7136 7.7238 7.7238 7.8329 7.8329 7.9500 7.9500 7.9896 7.9896 8.3034 8.3034 8.3083 8.3083 8.5302 8.5302 9.1185 9.1185 9.3150 9.3150 9.3274 9.3274 10.4578 10.4578 10.4839 10.4839 k = 0.2829 0.4565-0.0000 ( 4588 PWs) bands (ev): 4.7868 4.7868 6.3336 6.3336 6.5394 6.5394 6.7832 6.7832 6.7908 6.7908 7.2867 7.2867 7.5263 7.5263 7.7013 7.7013 7.7112 7.7112 7.8189 7.8189 7.9395 7.9395 7.9845 7.9845 8.2974 8.2974 8.3037 8.3037 8.5184 8.5184 9.1241 9.1241 9.3176 9.3176 9.3297 9.3297 10.4528 10.4528 10.4836 10.4836 k = 0.2917 0.4708-0.0000 ( 4576 PWs) bands (ev): 4.8809 4.8809 6.3420 6.3420 6.5265 6.5265 6.7579 6.7579 6.7650 6.7650 7.2907 7.2907 7.5729 7.5729 7.6912 7.6912 7.7001 7.7001 7.8046 7.8046 7.9358 7.9358 7.9854 7.9854 8.2931 8.2931 8.3010 8.3010 8.5048 8.5048 9.1298 9.1298 9.3174 9.3174 9.3298 9.3298 10.4504 10.4504 10.4876 10.4876 k = 0.3006 0.4850-0.0000 ( 4576 PWs) bands (ev): 4.9752 4.9752 6.3523 6.3523 6.5095 6.5095 6.7316 6.7316 6.7382 6.7382 7.2964 7.2964 7.6115 7.6115 7.6838 7.6838 7.6900 7.6900 7.7900 7.7900 7.9385 7.9385 7.9941 7.9941 8.2903 8.2903 8.2998 8.2998 8.4893 8.4893 9.1357 9.1357 9.3147 9.3147 9.3277 9.3277 10.4477 10.4477 10.4961 10.4961 k = 0.3094 0.4993-0.0000 ( 4556 PWs) bands (ev): 5.0693 5.0693 6.3644 6.3644 6.4888 6.4888 6.7048 6.7048 6.7109 6.7109 7.3039 7.3039 7.6376 7.6376 7.6806 7.6806 7.6815 7.6815 7.7754 7.7754 7.9470 7.9470 8.0122 8.0122 8.2887 8.2887 8.3000 8.3000 8.4722 8.4722 9.1416 9.1416 9.3097 9.3097 9.3240 9.3240 10.4351 10.4351 10.5091 10.5091 k = 0.3183 0.5136-0.0000 ( 4560 PWs) bands (ev): 5.1630 5.1630 6.3781 6.3781 6.4650 6.4650 6.6778 6.6778 6.6833 6.6833 7.3130 7.3130 7.6465 7.6465 7.6717 7.6717 7.6883 7.6883 7.7609 7.7609 7.9604 7.9604 8.0402 8.0402 8.2880 8.2880 8.3010 8.3010 8.4535 8.4535 9.1474 9.1474 9.3030 9.3030 9.3191 9.3191 10.3984 10.3984 10.5265 10.5265 k = 0.3271 0.5278-0.0000 ( 4568 PWs) bands (ev): 5.2559 5.2559 6.3933 6.3933 6.4389 6.4389 6.6509 6.6509 6.6560 6.6560 7.3237 7.3237 7.6445 7.6445 7.6632 7.6632 7.6985 7.6985 7.7466 7.7466 7.9780 7.9780 8.0772 8.0772 8.2876 8.2876 8.3023 8.3023 8.4332 8.4332 9.1531 9.1531 9.2951 9.2951 9.3136 9.3136 10.3418 10.3418 10.5374 10.5426 k = 0.3359 0.5421-0.0000 ( 4568 PWs) bands (ev): 5.3476 5.3476 6.4097 6.4097 6.4110 6.4110 6.6244 6.6244 6.6291 6.6291 7.3360 7.3360 7.6394 7.6394 7.6548 7.6548 7.7059 7.7059 7.7326 7.7326 7.9991 7.9991 8.1212 8.1212 8.2871 8.2871 8.3037 8.3037 8.4116 8.4116 9.1586 9.1586 9.2870 9.2870 9.3081 9.3081 10.2757 10.2757 10.5582 10.5600 k = 0.3448 0.5563-0.0000 ( 4580 PWs) bands (ev): 5.4378 5.4378 6.3820 6.3820 6.4272 6.4272 6.5986 6.5986 6.6029 6.6029 7.3499 7.3499 7.6336 7.6336 7.6466 7.6466 7.7101 7.7101 7.7190 7.7190 8.0230 8.0230 8.1701 8.1701 8.2860 8.2860 8.3046 8.3046 8.3888 8.3888 9.1638 9.1638 9.2794 9.2794 9.3035 9.3035 10.2051 10.2051 10.5846 10.5847 k = 0.3536 0.5706-0.0000 ( 4584 PWs) bands (ev): 5.5260 5.5260 6.3524 6.3524 6.4455 6.4455 6.5737 6.5737 6.5776 6.5776 7.3653 7.3653 7.6276 7.6276 7.6387 7.6387 7.7059 7.7059 7.7120 7.7120 8.0488 8.0488 8.2221 8.2221 8.2835 8.2835 8.3048 8.3048 8.3651 8.3651 9.1687 9.1687 9.2729 9.2729 9.3001 9.3001 10.1326 10.1326 10.6147 10.6148 k = 0.3625 0.5849-0.0000 ( 4596 PWs) bands (ev): 5.6119 5.6119 6.3227 6.3227 6.4642 6.4642 6.5498 6.5498 6.5535 6.5535 7.3821 7.3821 7.6217 7.6217 7.6309 7.6309 7.6935 7.6935 7.7128 7.7128 8.0760 8.0760 8.2744 8.2744 8.2790 8.2790 8.3052 8.3052 8.3411 8.3411 9.1733 9.1733 9.2682 9.2682 9.2987 9.2987 10.0599 10.0599 10.6475 10.6476 k = 0.3713 0.5991-0.0000 ( 4580 PWs) bands (ev): 5.6951 5.6951 6.2933 6.2933 6.4827 6.4827 6.5270 6.5270 6.5314 6.5314 7.4004 7.4004 7.6161 7.6161 7.6234 7.6234 7.6818 7.6818 7.7131 7.7131 8.1039 8.1039 8.2710 8.2710 8.2971 8.2971 8.3181 8.3181 8.3347 8.3347 9.1775 9.1775 9.2659 9.2659 9.2996 9.2996 9.9878 9.9878 10.6818 10.6819 k = 0.3801 0.6134-0.0000 ( 4580 PWs) bands (ev): 5.7751 5.7751 6.2645 6.2645 6.4952 6.4952 6.5056 6.5056 6.5167 6.5167 7.4201 7.4201 7.6108 7.6108 7.6162 7.6162 7.6708 7.6708 7.7134 7.7134 8.1318 8.1318 8.2571 8.2571 8.2940 8.2940 8.2984 8.2984 8.3889 8.3889 9.1814 9.1814 9.2662 9.2662 9.3029 9.3029 9.9171 9.9171 10.7164 10.7167 k = 0.3890 0.6277-0.0000 ( 4588 PWs) bands (ev): 5.8514 5.8514 6.2368 6.2368 6.4834 6.4834 6.4855 6.4855 6.5276 6.5276 7.4410 7.4410 7.6059 7.6059 7.6094 7.6094 7.6606 7.6606 7.7139 7.7139 8.1589 8.1589 8.2361 8.2361 8.2836 8.2836 8.2885 8.2885 8.4439 8.4439 9.1849 9.1849 9.2692 9.2692 9.3086 9.3086 9.8483 9.8483 10.7505 10.7507 k = 0.3978 0.6419-0.0000 ( 4596 PWs) bands (ev): 5.9238 5.9238 6.2104 6.2104 6.4655 6.4655 6.4668 6.4668 6.5458 6.5458 7.4631 7.4631 7.6013 7.6013 7.6030 7.6030 7.6514 7.6514 7.7149 7.7149 8.1844 8.1844 8.2099 8.2099 8.2717 8.2717 8.2822 8.2822 8.4985 8.4985 9.1881 9.1881 9.2749 9.2749 9.3168 9.3168 9.7817 9.7817 10.7825 10.7827 k = 0.4067 0.6562-0.0000 ( 4608 PWs) bands (ev): 5.9917 5.9917 6.1855 6.1855 6.4482 6.4482 6.4496 6.4496 6.5643 6.5643 7.4862 7.4862 7.5971 7.5971 7.5973 7.5973 7.6430 7.6430 7.7163 7.7163 8.1812 8.1812 8.2062 8.2062 8.2606 8.2606 8.2770 8.2770 8.5523 8.5523 9.1909 9.1909 9.2829 9.2829 9.3269 9.3269 9.7176 9.7176 10.8117 10.8130 k = 0.4155 0.6705-0.0000 ( 4604 PWs) bands (ev): 6.0547 6.0547 6.1623 6.1623 6.4322 6.4322 6.4339 6.4339 6.5823 6.5823 7.5101 7.5101 7.5920 7.5920 7.5937 7.5937 7.6357 7.6357 7.7183 7.7183 8.1510 8.1510 8.2205 8.2205 8.2497 8.2497 8.2769 8.2769 8.6051 8.6051 9.1934 9.1934 9.2930 9.2930 9.3389 9.3389 9.6562 9.6562 10.8368 10.8379 k = 0.4244 0.6847-0.0000 ( 4604 PWs) bands (ev): 6.1123 6.1123 6.1413 6.1413 6.4176 6.4176 6.4198 6.4198 6.5994 6.5994 7.5344 7.5344 7.5876 7.5876 7.5906 7.5906 7.6294 7.6294 7.7206 7.7206 8.1201 8.1201 8.2231 8.2231 8.2387 8.2387 8.2864 8.2864 8.6564 8.6564 9.1956 9.1956 9.3047 9.3047 9.3520 9.3520 9.5976 9.5976 10.8574 10.8582 k = 0.4332 0.6990-0.0000 ( 4604 PWs) bands (ev): 6.1214 6.1214 6.1654 6.1654 6.4046 6.4046 6.4072 6.4072 6.6152 6.6152 7.5576 7.5576 7.5853 7.5853 7.5880 7.5880 7.6245 7.6245 7.7233 7.7233 8.0887 8.0887 8.2174 8.2174 8.2278 8.2278 8.3019 8.3019 8.7062 8.7062 9.1975 9.1975 9.3172 9.3172 9.3658 9.3658 9.5421 9.5421 10.8723 10.8725 k = 0.4420 0.7133-0.0000 ( 4592 PWs) bands (ev): 6.1044 6.1044 6.2117 6.2117 6.3932 6.3932 6.3962 6.3962 6.6297 6.6297 7.5713 7.5713 7.5859 7.5859 7.5918 7.5918 7.6221 7.6221 7.7261 7.7261 8.0573 8.0573 8.2086 8.2086 8.2175 8.2175 8.3188 8.3188 8.7541 8.7541 9.1991 9.1991 9.3301 9.3301 9.3797 9.3797 9.4897 9.4897 10.8814 10.8820 k = 0.4420 0.7133-0.0000 ( 4592 PWs) bands (ev): 6.1044 6.1044 6.2117 6.2117 6.3932 6.3932 6.3962 6.3962 6.6297 6.6297 7.5713 7.5713 7.5859 7.5859 7.5918 7.5918 7.6221 7.6221 7.7261 7.7261 8.0573 8.0573 8.2086 8.2086 8.2175 8.2175 8.3188 8.3188 8.7541 8.7541 9.1991 9.1991 9.3301 9.3301 9.3797 9.3797 9.4897 9.4897 10.8814 10.8820 k = 0.4373 0.7057 0.0143 ( 4596 PWs) bands (ev): 6.1041 6.1041 6.1883 6.1883 6.3982 6.3982 6.4088 6.4088 6.6232 6.6232 7.5632 7.5632 7.5839 7.5839 7.5918 7.5918 7.6234 7.6234 7.7214 7.7214 8.0738 8.0738 8.2152 8.2152 8.2250 8.2250 8.3109 8.3109 8.7297 8.7297 9.1960 9.1960 9.3248 9.3248 9.3739 9.3739 9.5162 9.5162 10.8773 10.8782 k = 0.4327 0.6982 0.0287 ( 4604 PWs) bands (ev): 6.0884 6.0884 6.1646 6.1646 6.3980 6.3980 6.4368 6.4368 6.6184 6.6184 7.5488 7.5488 7.5833 7.5833 7.5949 7.5949 7.6264 7.6264 7.7115 7.7115 8.0900 8.0900 8.2241 8.2241 8.2364 8.2364 8.3051 8.3051 8.7064 8.7064 9.1865 9.1865 9.3215 9.3215 9.3735 9.3735 9.5415 9.5415 10.8720 10.8731 k = 0.4280 0.6906 0.0430 ( 4608 PWs) bands (ev): 6.0623 6.0623 6.1407 6.1407 6.3932 6.3932 6.4744 6.4744 6.6157 6.6157 7.5340 7.5340 7.5826 7.5826 7.5973 7.5973 7.6301 7.6301 7.6988 7.6988 8.1056 8.1056 8.2341 8.2341 8.2505 8.2505 8.3020 8.3020 8.6843 8.6843 9.1702 9.1702 9.3164 9.3164 9.3835 9.3835 9.5654 9.5654 10.8662 10.8665 k = 0.4233 0.6830 0.0574 ( 4604 PWs) bands (ev): 6.0301 6.0301 6.1171 6.1171 6.3837 6.3837 6.5170 6.5170 6.6151 6.6151 7.5203 7.5203 7.5808 7.5808 7.5985 7.5985 7.6341 7.6341 7.6853 7.6853 8.1203 8.1203 8.2442 8.2442 8.2661 8.2661 8.3024 8.3024 8.6634 8.6634 9.1484 9.1484 9.3073 9.3073 9.4045 9.4045 9.5878 9.5878 10.8595 10.8595 k = 0.4186 0.6755 0.0717 ( 4595 PWs) bands (ev): 5.9944 5.9944 6.0936 6.0936 6.3702 6.3702 6.5618 6.5618 6.6163 6.6163 7.5082 7.5082 7.5776 7.5776 7.5986 7.5986 7.6375 7.6375 7.6730 7.6730 8.1338 8.1338 8.2531 8.2531 8.2828 8.2828 8.3072 8.3072 8.6439 8.6439 9.1229 9.1229 9.2952 9.2952 9.4334 9.4334 9.6091 9.6091 10.8518 10.8519 k = 0.4139 0.6679 0.0861 ( 4589 PWs) bands (ev): 5.9570 5.9570 6.0706 6.0706 6.3532 6.3532 6.6053 6.6053 6.6203 6.6203 7.4980 7.4980 7.5731 7.5731 7.5975 7.5975 7.6385 7.6385 7.6648 7.6648 8.1459 8.1459 8.2606 8.2606 8.2991 8.2991 8.3170 8.3170 8.6257 8.6257 9.0950 9.0950 9.2813 9.2813 9.4667 9.4667 9.6300 9.6300 10.8391 10.8398 k = 0.4092 0.6604 0.1004 ( 4591 PWs) bands (ev): 5.9188 5.9188 6.0480 6.0480 6.3337 6.3337 6.6185 6.6185 6.6541 6.6541 7.4900 7.4900 7.5673 7.5673 7.5953 7.5953 7.6349 7.6349 7.6634 7.6634 8.1563 8.1563 8.2676 8.2676 8.3116 8.3116 8.3338 8.3338 8.6088 8.6088 9.0659 9.0659 9.2664 9.2664 9.5009 9.5009 9.6522 9.6522 10.7992 10.7992 k = 0.4046 0.6528 0.1148 ( 4589 PWs) bands (ev): 5.8804 5.8804 6.0257 6.0257 6.3124 6.3124 6.6208 6.6208 6.6970 6.6970 7.4844 7.4844 7.5609 7.5609 7.5922 7.5922 7.6286 7.6286 7.6667 7.6667 8.1650 8.1650 8.2753 8.2753 8.3197 8.3197 8.3564 8.3564 8.5932 8.5932 9.0360 9.0360 9.2508 9.2508 9.5325 9.5325 9.6783 9.6783 10.7550 10.7550 k = 0.3999 0.6452 0.1291 ( 4582 PWs) bands (ev): 5.8424 5.8424 6.0038 6.0038 6.2901 6.2901 6.6220 6.6220 6.7381 6.7381 7.4814 7.4814 7.5543 7.5543 7.5884 7.5884 7.6224 7.6224 7.6718 7.6718 8.1720 8.1720 8.2843 8.2843 8.3248 8.3248 8.3819 8.3819 8.5790 8.5790 9.0061 9.0061 9.2349 9.2349 9.5582 9.5582 9.7108 9.7108 10.7100 10.7100 k = 0.3952 0.6377 0.1435 ( 4583 PWs) bands (ev): 5.8051 5.8051 5.9822 5.9822 6.2674 6.2674 6.6222 6.6222 6.7764 6.7764 7.4810 7.4810 7.5480 7.5480 7.5841 7.5841 7.6175 7.6175 7.6776 7.6776 8.1776 8.1776 8.2943 8.2943 8.3274 8.3274 8.4095 8.4095 8.5661 8.5661 8.9765 8.9765 9.2191 9.2191 9.5766 9.5766 9.7504 9.7504 10.6660 10.6660 k = 0.3905 0.6301 0.1578 ( 4585 PWs) bands (ev): 5.7687 5.7687 5.9609 5.9609 6.2449 6.2449 6.6213 6.6213 6.8115 6.8115 7.4831 7.4831 7.5425 7.5425 7.5796 7.5796 7.6142 7.6142 7.6834 7.6834 8.1822 8.1822 8.3034 8.3034 8.3288 8.3288 8.4385 8.4385 8.5547 8.5547 8.9478 8.9478 9.2035 9.2035 9.5888 9.5888 9.7956 9.7956 10.6240 10.6240 k = 0.3858 0.6226 0.1722 ( 4585 PWs) bands (ev): 5.7334 5.7334 5.9398 5.9398 6.2230 6.2230 6.6194 6.6194 6.8431 6.8431 7.4868 7.4868 7.5378 7.5378 7.5759 7.5759 7.6127 7.6127 7.6891 7.6891 8.1860 8.1860 8.3063 8.3063 8.3337 8.3337 8.4687 8.4687 8.5448 8.5448 8.9203 8.9203 9.1884 9.1884 9.5967 9.5967 9.8442 9.8442 10.5845 10.5845 k = 0.3811 0.6150 0.1865 ( 4589 PWs) bands (ev): 5.6994 5.6994 5.9189 5.9189 6.2021 6.2021 6.6166 6.6166 6.8708 6.8708 7.4910 7.4910 7.5341 7.5341 7.5742 7.5742 7.6129 7.6129 7.6943 7.6943 8.1893 8.1893 8.3001 8.3001 8.3446 8.3446 8.4995 8.4995 8.5363 8.5363 8.8945 8.8945 9.1740 9.1740 9.6018 9.6018 9.8942 9.8942 10.5480 10.5480 k = 0.3765 0.6075 0.2009 ( 4588 PWs) bands (ev): 5.6670 5.6670 5.8980 5.8980 6.1826 6.1826 6.6132 6.6132 6.8949 6.8949 7.4935 7.4935 7.5314 7.5314 7.5769 7.5769 7.6147 7.6147 7.6989 7.6989 8.1922 8.1922 8.2878 8.2878 8.3583 8.3583 8.5240 8.5240 8.5356 8.5356 8.8709 8.8709 9.1608 9.1608 9.6052 9.6052 9.9441 9.9441 10.5149 10.5149 k = 0.3718 0.5999 0.2152 ( 4594 PWs) bands (ev): 5.6360 5.6360 5.8773 5.8773 6.1647 6.1647 6.6092 6.6092 6.9154 6.9154 7.4931 7.4931 7.5291 7.5291 7.5855 7.5855 7.6180 7.6180 7.7028 7.7028 8.1947 8.1947 8.2713 8.2713 8.3726 8.3726 8.5187 8.5187 8.5655 8.5655 8.8501 8.8501 9.1487 9.1487 9.6075 9.6075 9.9926 9.9926 10.4854 10.4854 k = 0.3671 0.5923 0.2296 ( 4593 PWs) bands (ev): 5.6068 5.6068 5.8568 5.8568 6.1486 6.1486 6.6049 6.6049 6.9326 6.9326 7.4897 7.4897 7.5271 7.5271 7.5994 7.5994 7.6227 7.6227 7.7060 7.7060 8.1969 8.1969 8.2515 8.2515 8.3868 8.3868 8.5105 8.5105 8.5983 8.5983 8.8326 8.8326 9.1382 9.1382 9.6092 9.6092 10.0388 10.0388 10.4599 10.4599 k = 0.3624 0.5848 0.2439 ( 4597 PWs) bands (ev): 5.5793 5.5793 5.8365 5.8365 6.1344 6.1344 6.6006 6.6006 6.9471 6.9471 7.4842 7.4842 7.5257 7.5257 7.6144 7.6144 7.6314 7.6314 7.7084 7.7084 8.1981 8.1981 8.2295 8.2295 8.4002 8.4002 8.5012 8.5012 8.6318 8.6318 8.8189 8.8189 9.1296 9.1296 9.6103 9.6103 10.0816 10.0816 10.4386 10.4386 k = 0.3577 0.5772 0.2582 ( 4599 PWs) bands (ev): 5.5537 5.5537 5.8166 5.8166 6.1222 6.1222 6.5964 6.5964 6.9594 6.9594 7.4776 7.4776 7.5254 7.5254 7.6232 7.6232 7.6493 7.6493 7.7101 7.7101 8.1936 8.1936 8.2107 8.2107 8.4118 8.4118 8.4907 8.4907 8.6656 8.6656 8.8094 8.8094 9.1228 9.1228 9.6107 9.6107 10.1202 10.1202 10.4215 10.4215 k = 0.3530 0.5697 0.2726 ( 4600 PWs) bands (ev): 5.5300 5.5300 5.7971 5.7971 6.1120 6.1120 6.5925 6.5925 6.9698 6.9698 7.4704 7.4704 7.5261 7.5261 7.6274 7.6274 7.6730 7.6730 7.7111 7.7111 8.1717 8.1717 8.2069 8.2069 8.4203 8.4203 8.4796 8.4796 8.6999 8.6999 8.8044 8.8044 9.1184 9.1184 9.6103 9.6103 10.1539 10.1539 10.4087 10.4087 k = 0.3484 0.5621 0.2869 ( 4598 PWs) bands (ev): 5.5082 5.5082 5.7783 5.7783 6.1038 6.1038 6.5889 6.5889 6.9789 6.9789 7.4631 7.4631 7.5281 7.5281 7.6295 7.6295 7.6986 7.6986 7.7117 7.7117 8.1437 8.1437 8.2075 8.2075 8.4231 8.4231 8.4701 8.4701 8.7343 8.7343 8.8040 8.8040 9.1163 9.1163 9.6086 9.6086 10.1819 10.1819 10.3997 10.3997 k = 0.3437 0.5546 0.3013 ( 4598 PWs) bands (ev): 5.4885 5.4885 5.7601 5.7601 6.0976 6.0976 6.5859 6.5859 6.9872 6.9872 7.4561 7.4561 7.5310 7.5310 7.6296 7.6296 7.7117 7.7117 7.7255 7.7255 8.1137 8.1137 8.2085 8.2085 8.4170 8.4170 8.4653 8.4653 8.7686 8.7686 8.8087 8.8087 9.1166 9.1166 9.6052 9.6052 10.2037 10.2037 10.3938 10.3938 k = 0.3390 0.5470 0.3156 ( 4602 PWs) bands (ev): 5.4708 5.4708 5.7429 5.7429 6.0934 6.0934 6.5832 6.5832 6.9950 6.9950 7.4496 7.4496 7.5349 7.5349 7.6276 7.6276 7.7122 7.7122 7.7520 7.7520 8.0827 8.0827 8.2093 8.2093 8.4025 8.4025 8.4644 8.4644 8.7993 8.7993 8.8215 8.8215 9.1192 9.1192 9.6000 9.6000 10.2184 10.2184 10.3885 10.3885 k = 0.3343 0.5394 0.3300 ( 4600 PWs) bands (ev): 5.4552 5.4552 5.7265 5.7265 6.0911 6.0911 6.5810 6.5810 7.0025 7.0025 7.4439 7.4439 7.5392 7.5392 7.6236 7.6236 7.7129 7.7129 7.7782 7.7782 8.0510 8.0510 8.2099 8.2099 8.3834 8.3834 8.4639 8.4639 8.8191 8.8191 8.8495 8.8495 9.1240 9.1240 9.5925 9.5925 10.2251 10.2251 10.3738 10.3738 k = 0.3296 0.5319 0.3443 ( 4598 PWs) bands (ev): 5.4417 5.4417 5.7112 5.7112 6.0909 6.0909 6.5790 6.5790 7.0102 7.0102 7.4390 7.4390 7.5432 7.5432 7.6182 7.6182 7.7139 7.7139 7.8038 7.8038 8.0192 8.0192 8.2101 8.2101 8.3620 8.3620 8.4619 8.4619 8.8352 8.8352 8.8853 8.8853 9.1307 9.1307 9.5826 9.5826 10.2226 10.2226 10.3431 10.3431 k = 0.3249 0.5243 0.3587 ( 4600 PWs) bands (ev): 5.4304 5.4304 5.6970 5.6970 6.0926 6.0926 6.5772 6.5772 7.0181 7.0181 7.4351 7.4351 7.5453 7.5453 7.6129 7.6129 7.7150 7.7150 7.8284 7.8284 7.9876 7.9876 8.2100 8.2100 8.3394 8.3394 8.4577 8.4577 8.8528 8.8528 8.9229 8.9229 9.1390 9.1390 9.5702 9.5702 10.2110 10.2110 10.3070 10.3070 k = 0.3203 0.5168 0.3730 ( 4592 PWs) bands (ev): 5.4212 5.4212 5.6839 5.6839 6.0963 6.0963 6.5752 6.5752 7.0265 7.0265 7.4323 7.4323 7.5432 7.5432 7.6102 7.6102 7.7162 7.7162 7.8518 7.8518 7.9569 7.9569 8.2093 8.2093 8.3164 8.3164 8.4512 8.4512 8.8726 8.8726 8.9616 8.9616 9.1486 9.1486 9.5555 9.5555 10.1912 10.1912 10.2695 10.2695 k = 0.3156 0.5092 0.3874 ( 4588 PWs) bands (ev): 5.4142 5.4142 5.6720 5.6720 6.1020 6.1020 6.5730 6.5730 7.0354 7.0354 7.4306 7.4306 7.5350 7.5350 7.6118 7.6118 7.7172 7.7172 7.8730 7.8730 7.9284 7.9284 8.2078 8.2078 8.2938 8.2938 8.4423 8.4423 8.8943 8.8943 9.0009 9.0009 9.1590 9.1590 9.5384 9.5384 10.1649 10.1649 10.2318 10.2318 k = 0.3109 0.5017 0.4017 ( 4590 PWs) bands (ev): 5.4093 5.4093 5.6612 5.6612 6.1096 6.1096 6.5700 6.5700 7.0450 7.0450 7.4300 7.4300 7.5210 7.5210 7.6175 7.6175 7.7173 7.7173 7.8839 7.8839 7.9109 7.9109 8.2053 8.2053 8.2723 8.2723 8.4313 8.4313 8.9178 8.9178 9.0404 9.0404 9.1699 9.1699 9.5193 9.5193 10.1340 10.1340 10.1941 10.1941 k = 0.3062 0.4941 0.4161 ( 4578 PWs) bands (ev): 5.4066 5.4066 5.6515 5.6515 6.1193 6.1193 6.5661 6.5661 7.0554 7.0554 7.4306 7.4306 7.5029 7.5029 7.6259 7.6259 7.7158 7.7158 7.8673 7.8673 7.9228 7.9228 8.2012 8.2012 8.2529 8.2529 8.4183 8.4183 8.9427 8.9427 9.0799 9.0799 9.1812 9.1812 9.4984 9.4984 10.1002 10.1002 10.1565 10.1565 k = 0.3015 0.4865 0.4304 ( 4579 PWs) bands (ev): 5.4061 5.4061 5.6428 5.6428 6.1308 6.1308 6.5608 6.5608 7.0665 7.0665 7.4322 7.4322 7.4821 7.4821 7.6354 7.6354 7.7115 7.7115 7.8472 7.8472 7.9412 7.9412 8.1945 8.1945 8.2371 8.2371 8.4037 8.4037 8.9685 8.9685 9.1188 9.1188 9.1926 9.1926 9.4759 9.4759 10.0648 10.0648 10.1191 10.1191 k = 0.2968 0.4790 0.4448 ( 4578 PWs) bands (ev): 5.4077 5.4077 5.6350 5.6350 6.1443 6.1443 6.5538 6.5538 7.0785 7.0785 7.4344 7.4344 7.4598 7.4598 7.6453 7.6453 7.7033 7.7033 7.8314 7.8314 7.9597 7.9597 8.1848 8.1848 8.2256 8.2256 8.3876 8.3876 8.9951 8.9951 9.1564 9.1564 9.2044 9.2044 9.4522 9.4522 10.0290 10.0290 10.0821 10.0821 k = 0.2922 0.4714 0.4591 ( 4582 PWs) bands (ev): 5.4115 5.4115 5.6279 5.6279 6.1597 6.1597 6.5447 6.5447 7.0912 7.0912 7.4304 7.4304 7.4437 7.4437 7.6542 7.6542 7.6915 7.6915 7.8210 7.8210 7.9778 7.9778 8.1736 8.1736 8.2176 8.2176 8.3703 8.3703 9.0219 9.0219 9.1909 9.1909 9.2178 9.2178 9.4275 9.4275 9.9939 9.9939 10.0457 10.0457 k = 0.2875 0.4639 0.4735 ( 4581 PWs) bands (ev): 5.4174 5.4174 5.6214 5.6214 6.1768 6.1768 6.5332 6.5332 7.1048 7.1048 7.4081 7.4081 7.4462 7.4462 7.6568 7.6568 7.6818 7.6818 7.8150 7.8150 7.9953 7.9953 8.1631 8.1631 8.2113 8.2113 8.3521 8.3521 9.0487 9.0487 9.2161 9.2161 9.2383 9.2383 9.4022 9.4022 9.9605 9.9606 10.0102 10.0102 k = 0.2828 0.4563 0.4878 ( 4582 PWs) bands (ev): 5.4253 5.4253 5.6151 5.6151 6.1957 6.1957 6.5192 6.5192 7.1192 7.1192 7.3834 7.3834 7.4520 7.4520 7.6442 7.6442 7.6847 7.6847 7.8114 7.8114 8.0123 8.0123 8.1551 8.1551 8.2054 8.2054 8.3333 8.3333 9.0750 9.0750 9.2307 9.2307 9.2666 9.2666 9.3768 9.3768 9.9297 9.9297 9.9760 9.9760 k = 0.2781 0.4487 0.5021 ( 4580 PWs) bands (ev): 5.4354 5.4354 5.6087 5.6087 6.2161 6.2161 6.5024 6.5024 7.1342 7.1342 7.3587 7.3587 7.4590 7.4590 7.6248 7.6248 7.6935 7.6935 7.8083 7.8083 8.0289 8.0289 8.1505 8.1505 8.1992 8.1992 8.3140 8.3140 9.1005 9.1005 9.2426 9.2426 9.2938 9.2938 9.3521 9.3521 9.9022 9.9022 9.9438 9.9438 k = 0.2734 0.4412 0.5165 ( 4568 PWs) bands (ev): 5.4474 5.4474 5.6017 5.6017 6.2379 6.2379 6.4828 6.4828 7.1498 7.1498 7.3345 7.3345 7.4670 7.4670 7.6042 7.6042 7.7035 7.7035 7.8044 7.8044 8.0453 8.0453 8.1496 8.1496 8.1924 8.1924 8.2947 8.2947 9.1248 9.1248 9.2540 9.2540 9.3133 9.3133 9.3319 9.3319 9.8786 9.8786 9.9142 9.9142 k = 0.2687 0.4336 0.5308 ( 4574 PWs) bands (ev): 5.4615 5.4615 5.5937 5.5937 6.2610 6.2610 6.4608 6.4608 7.1659 7.1659 7.3111 7.3111 7.4759 7.4759 7.5841 7.5841 7.7140 7.7140 7.7988 7.7988 8.0615 8.0615 8.1518 8.1518 8.1854 8.1854 8.2755 8.2755 9.1477 9.1477 9.2649 9.2649 9.3021 9.3021 9.3386 9.3386 9.8593 9.8593 9.8880 9.8880 k = 0.2641 0.4261 0.5452 ( 4574 PWs) bands (ev): 5.4775 5.4775 5.5840 5.5840 6.2850 6.2850 6.4367 6.4367 7.1823 7.1823 7.2890 7.2890 7.4856 7.4856 7.5652 7.5652 7.7248 7.7248 7.7913 7.7913 8.0776 8.0776 8.1544 8.1544 8.1801 8.1801 8.2568 8.2568 9.1688 9.1688 9.2692 9.2692 9.2896 9.2896 9.3485 9.3485 9.8450 9.8450 9.8663 9.8663 k = 0.2594 0.4185 0.5595 ( 4570 PWs) bands (ev): 5.4953 5.4953 5.5718 5.5718 6.3097 6.3097 6.4112 6.4112 7.1990 7.1990 7.2683 7.2683 7.4961 7.4961 7.5479 7.5479 7.7360 7.7360 7.7820 7.7820 8.0937 8.0937 8.1508 8.1508 8.1824 8.1824 8.2389 8.2389 9.1881 9.1881 9.2550 9.2550 9.2979 9.2979 9.3509 9.3509 9.8357 9.8357 9.8498 9.8498 k = 0.2547 0.4110 0.5739 ( 4568 PWs) bands (ev): 5.5150 5.5150 5.5563 5.5563 6.3347 6.3347 6.3852 6.3852 7.2156 7.2156 7.2492 7.2492 7.5074 7.5074 7.5326 7.5326 7.7476 7.7476 7.7713 7.7713 8.1097 8.1097 8.1400 8.1400 8.1925 8.1925 8.2221 8.2221 9.2057 9.2057 9.2377 9.2377 9.3128 9.3128 9.3447 9.3447 9.8318 9.8318 9.8388 9.8388 k = 0.2500 0.4034 0.5882 ( 4556 PWs) bands (ev): 5.5364 5.5364 5.5364 5.5364 6.3597 6.3597 6.3597 6.3597 7.2320 7.2320 7.2320 7.2320 7.5193 7.5193 7.5193 7.5193 7.7595 7.7595 7.7595 7.7595 8.1255 8.1255 8.1255 8.1255 8.2064 8.2064 8.2064 8.2064 9.2216 9.2216 9.2217 9.2217 9.3301 9.3301 9.3302 9.3302 9.8329 9.8329 9.8329 9.8329 k = 0.2500 0.4034 0.5882 ( 4556 PWs) bands (ev): 5.5364 5.5364 5.5364 5.5364 6.3597 6.3597 6.3597 6.3597 7.2320 7.2320 7.2320 7.2320 7.5193 7.5193 7.5193 7.5193 7.7595 7.7595 7.7595 7.7595 8.1255 8.1255 8.1255 8.1255 8.2064 8.2064 8.2064 8.2064 9.2216 9.2216 9.2217 9.2217 9.3301 9.3301 9.3302 9.3302 9.8329 9.8329 9.8329 9.8329 k = 0.2400 0.4096 0.5765 ( 4568 PWs) bands (ev): 5.5349 5.5349 5.5356 5.5356 6.3597 6.3597 6.3610 6.3610 7.2328 7.2328 7.2332 7.2332 7.5190 7.5190 7.5197 7.5197 7.7572 7.7572 7.7603 7.7603 8.1248 8.1248 8.1250 8.1250 8.2062 8.2062 8.2087 8.2087 9.2216 9.2216 9.2218 9.2218 9.3278 9.3278 9.3287 9.3287 9.8346 9.8346 9.8376 9.8376 k = 0.2300 0.4158 0.5647 ( 4562 PWs) bands (ev): 5.5309 5.5309 5.5324 5.5324 6.3610 6.3610 6.3636 6.3636 7.2355 7.2355 7.2364 7.2364 7.5189 7.5189 7.5202 7.5202 7.7534 7.7534 7.7595 7.7595 8.1231 8.1231 8.1235 8.1235 8.2080 8.2080 8.2129 8.2129 9.2211 9.2211 9.2212 9.2212 9.3225 9.3225 9.3246 9.3246 9.8424 9.8424 9.8482 9.8482 k = 0.2200 0.4220 0.5529 ( 4562 PWs) bands (ev): 5.5247 5.5247 5.5269 5.5269 6.3637 6.3637 6.3675 6.3675 7.2399 7.2399 7.2412 7.2412 7.5191 7.5191 7.5208 7.5208 7.7483 7.7483 7.7571 7.7571 8.1207 8.1207 8.1214 8.1214 8.2113 8.2113 8.2186 8.2186 9.2179 9.2179 9.2185 9.2185 9.3167 9.3167 9.3209 9.3209 9.8554 9.8554 9.8637 9.8637 k = 0.2100 0.4282 0.5412 ( 4558 PWs) bands (ev): 5.5164 5.5164 5.5192 5.5192 6.3677 6.3677 6.3726 6.3726 7.2456 7.2456 7.2474 7.2474 7.5195 7.5195 7.5217 7.5217 7.7422 7.7422 7.7532 7.7532 8.1179 8.1179 8.1192 8.1192 8.2158 8.2158 8.2254 8.2254 9.2098 9.2098 9.2111 9.2111 9.3143 9.3143 9.3208 9.3208 9.8722 9.8722 9.8826 9.8826 k = 0.2000 0.4344 0.5294 ( 4558 PWs) bands (ev): 5.5062 5.5062 5.5095 5.5095 6.3730 6.3730 6.3788 6.3788 7.2522 7.2522 7.2545 7.2545 7.5205 7.5205 7.5228 7.5228 7.7352 7.7352 7.7479 7.7479 8.1151 8.1151 8.1173 8.1173 8.2209 8.2209 8.2328 8.2328 9.1959 9.1959 9.1975 9.1975 9.3177 9.3177 9.3265 9.3265 9.8914 9.8914 9.9034 9.9034 k = 0.1900 0.4406 0.5176 ( 4566 PWs) bands (ev): 5.4944 5.4944 5.4981 5.4981 6.3797 6.3797 6.3863 6.3863 7.2591 7.2591 7.2620 7.2620 7.5219 7.5219 7.5243 7.5243 7.7277 7.7277 7.7415 7.7415 8.1126 8.1126 8.1159 8.1159 8.2263 8.2263 8.2404 8.2404 9.1774 9.1774 9.1786 9.1786 9.3270 9.3270 9.3376 9.3376 9.9116 9.9116 9.9249 9.9249 k = 0.1800 0.4468 0.5059 ( 4570 PWs) bands (ev): 5.4812 5.4812 5.4852 5.4852 6.3876 6.3876 6.3948 6.3948 7.2660 7.2660 7.2694 7.2694 7.5238 7.5238 7.5260 7.5260 7.7201 7.7201 7.7343 7.7343 8.1104 8.1104 8.1152 8.1152 8.2318 8.2318 8.2482 8.2482 9.1565 9.1565 9.1568 9.1568 9.3407 9.3407 9.3527 9.3527 9.9317 9.9317 9.9458 9.9458 k = 0.1700 0.4530 0.4941 ( 4574 PWs) bands (ev): 5.4669 5.4669 5.4711 5.4711 6.3967 6.3967 6.4043 6.4043 7.2723 7.2723 7.2763 7.2763 7.5261 7.5261 7.5276 7.5276 7.7130 7.7130 7.7268 7.7268 8.1086 8.1086 8.1152 8.1152 8.2374 8.2374 8.2560 8.2560 9.1341 9.1341 9.1350 9.1350 9.3573 9.3573 9.3706 9.3706 9.9508 9.9508 9.9651 9.9651 k = 0.1600 0.4592 0.4823 ( 4580 PWs) bands (ev): 5.4518 5.4518 5.4561 5.4561 6.4069 6.4069 6.4147 6.4147 7.2777 7.2777 7.2821 7.2821 7.5285 7.5285 7.5290 7.5290 7.7068 7.7068 7.7195 7.7195 8.1071 8.1071 8.1156 8.1156 8.2428 8.2428 8.2635 8.2635 9.1121 9.1121 9.1143 9.1143 9.3757 9.3757 9.3902 9.3902 9.9680 9.9680 9.9820 9.9820 k = 0.1500 0.4654 0.4706 ( 4584 PWs) bands (ev): 5.4361 5.4361 5.4405 5.4405 6.4181 6.4181 6.4260 6.4260 7.2819 7.2819 7.2867 7.2867 7.5296 7.5296 7.5304 7.5304 7.7020 7.7020 7.7129 7.7129 8.1058 8.1058 8.1164 8.1164 8.2482 8.2482 8.2709 8.2709 9.0918 9.0918 9.0954 9.0954 9.3949 9.3949 9.4104 9.4104 9.9828 9.9828 9.9960 9.9960 k = 0.1400 0.4716 0.4588 ( 4584 PWs) bands (ev): 5.4202 5.4202 5.4245 5.4245 6.4302 6.4302 6.4381 6.4381 7.2849 7.2849 7.2900 7.2900 7.5289 7.5289 7.5314 7.5314 7.6990 7.6990 7.7074 7.7074 8.1049 8.1049 8.1172 8.1172 8.2537 8.2537 8.2780 8.2780 9.0742 9.0742 9.0791 9.0791 9.4140 9.4140 9.4306 9.4306 9.9950 9.9950 10.0068 10.0068 k = 0.1300 0.4778 0.4471 ( 4594 PWs) bands (ev): 5.4043 5.4043 5.4085 5.4085 6.4430 6.4430 6.4507 6.4507 7.2868 7.2868 7.2919 7.2919 7.5266 7.5266 7.5310 7.5310 7.6978 7.6978 7.7033 7.7033 8.1041 8.1041 8.1180 8.1180 8.2593 8.2593 8.2847 8.2847 9.0598 9.0598 9.0660 9.0660 9.4323 9.4323 9.4498 9.4498 10.0045 10.0045 10.0143 10.0143 k = 0.1200 0.4840 0.4353 ( 4596 PWs) bands (ev): 5.3887 5.3887 5.3926 5.3926 6.4563 6.4563 6.4638 6.4638 7.2875 7.2875 7.2928 7.2928 7.5226 7.5226 7.5288 7.5288 7.6981 7.6981 7.7007 7.7007 8.1036 8.1036 8.1186 8.1186 8.2652 8.2652 8.2911 8.2911 9.0493 9.0493 9.0565 9.0565 9.4490 9.4490 9.4673 9.4673 10.0113 10.0113 10.0189 10.0189 k = 0.1100 0.4902 0.4235 ( 4602 PWs) bands (ev): 5.3735 5.3735 5.3772 5.3772 6.4699 6.4699 6.4771 6.4771 7.2875 7.2875 7.2927 7.2927 7.5172 7.5172 7.5250 7.5250 7.6992 7.6992 7.6993 7.6993 8.1034 8.1034 8.1190 8.1190 8.2713 8.2713 8.2971 8.2971 9.0428 9.0428 9.0508 9.0508 9.4635 9.4635 9.4823 9.4823 10.0159 10.0159 10.0211 10.0211 k = 0.1000 0.4964 0.4118 ( 4598 PWs) bands (ev): 5.3589 5.3589 5.3624 5.3624 6.4837 6.4837 6.4905 6.4905 7.2868 7.2868 7.2918 7.2918 7.5108 7.5108 7.5197 7.5197 7.6985 7.6985 7.7009 7.7009 8.1035 8.1035 8.1190 8.1190 8.2778 8.2778 8.3028 8.3028 9.0405 9.0405 9.0490 9.0490 9.4750 9.4750 9.4942 9.4942 10.0186 10.0186 10.0214 10.0214 k = 0.0900 0.5026 0.4000 ( 4602 PWs) bands (ev): 5.3453 5.3453 5.3485 5.3485 6.4974 6.4974 6.5037 6.5037 7.2856 7.2856 7.2905 7.2905 7.5036 7.5036 7.5132 7.5132 7.6980 7.6980 7.7021 7.7021 8.1039 8.1039 8.1189 8.1189 8.2845 8.2845 8.3081 8.3081 9.0422 9.0422 9.0509 9.0509 9.4832 9.4832 9.5023 9.5023 10.0202 10.0202 10.0207 10.0207 k = 0.0800 0.5088 0.3882 ( 4602 PWs) bands (ev): 5.3327 5.3327 5.3356 5.3356 6.5108 6.5108 6.5165 6.5165 7.2843 7.2843 7.2888 7.2888 7.4963 7.4963 7.5061 7.5061 7.6974 7.6974 7.7026 7.7026 8.1047 8.1047 8.1186 8.1186 8.2913 8.2913 8.3129 8.3129 9.0478 9.0478 9.0563 9.0563 9.4876 9.4876 9.5064 9.5064 10.0196 10.0196 10.0209 10.0209 k = 0.0700 0.5150 0.3765 ( 4602 PWs) bands (ev): 5.3212 5.3212 5.3238 5.3238 6.5235 6.5235 6.5287 6.5287 7.2829 7.2829 7.2870 7.2870 7.4892 7.4892 7.4987 7.4987 7.6964 7.6964 7.7021 7.7021 8.1059 8.1059 8.1183 8.1183 8.2981 8.2981 8.3174 8.3174 9.0567 9.0567 9.0646 9.0646 9.4883 9.4883 9.5062 9.5062 10.0188 10.0188 10.0214 10.0214 k = 0.0600 0.5212 0.3647 ( 4606 PWs) bands (ev): 5.3111 5.3111 5.3133 5.3133 6.5353 6.5353 6.5398 6.5398 7.2815 7.2815 7.2852 7.2852 7.4825 7.4825 7.4914 7.4914 7.6949 7.6949 7.7007 7.7007 8.1072 8.1072 8.1180 8.1180 8.3047 8.3047 8.3213 8.3213 9.0682 9.0682 9.0754 9.0754 9.4856 9.4856 9.5020 9.5020 10.0185 10.0185 10.0220 10.0220 k = 0.0500 0.5273 0.3529 ( 4602 PWs) bands (ev): 5.3023 5.3023 5.3042 5.3042 6.5460 6.5460 6.5498 6.5498 7.2804 7.2804 7.2835 7.2835 7.4766 7.4766 7.4845 7.4845 7.6931 7.6931 7.6986 7.6986 8.1088 8.1088 8.1177 8.1177 8.3108 8.3108 8.3247 8.3247 9.0816 9.0816 9.0877 9.0877 9.4800 9.4800 9.4945 9.4945 10.0189 10.0189 10.0227 10.0227 k = 0.0400 0.5335 0.3412 ( 4604 PWs) bands (ev): 5.2951 5.2951 5.2966 5.2966 6.5552 6.5552 6.5583 6.5583 7.2794 7.2794 7.2820 7.2820 7.4716 7.4716 7.4783 7.4783 7.6913 7.6913 7.6960 7.6960 8.1104 8.1104 8.1174 8.1174 8.3164 8.3164 8.3274 8.3274 9.0957 9.0957 9.1006 9.1006 9.4726 9.4726 9.4848 9.4848 10.0199 10.0199 10.0235 10.0235 k = 0.0300 0.5397 0.3294 ( 4606 PWs) bands (ev): 5.2894 5.2894 5.2906 5.2906 6.5628 6.5628 6.5651 6.5651 7.2787 7.2787 7.2807 7.2807 7.4677 7.4677 7.4730 7.4730 7.6896 7.6896 7.6934 7.6934 8.1119 8.1119 8.1171 8.1171 8.3212 8.3212 8.3294 8.3294 9.1091 9.1091 9.1128 9.1128 9.4647 9.4647 9.4742 9.4742 10.0212 10.0212 10.0242 10.0242 k = 0.0200 0.5459 0.3176 ( 4600 PWs) bands (ev): 5.2854 5.2854 5.2862 5.2862 6.5684 6.5684 6.5700 6.5700 7.2784 7.2784 7.2797 7.2797 7.4651 7.4651 7.4687 7.4687 7.6884 7.6884 7.6910 7.6910 8.1133 8.1133 8.1167 8.1167 8.3251 8.3251 8.3305 8.3305 9.1205 9.1205 9.1229 9.1229 9.4578 9.4578 9.4644 9.4644 10.0226 10.0226 10.0248 10.0248 k = 0.0100 0.5521 0.3059 ( 4602 PWs) bands (ev): 5.2831 5.2831 5.2834 5.2834 6.5721 6.5721 6.5729 6.5729 7.2783 7.2783 7.2790 7.2790 7.4639 7.4639 7.4657 7.4657 7.6878 7.6878 7.6892 7.6892 8.1145 8.1145 8.1162 8.1162 8.3280 8.3280 8.3307 8.3307 9.1284 9.1284 9.1295 9.1295 9.4536 9.4536 9.4570 9.4570 10.0238 10.0238 10.0249 10.0249 k = 0.0000 0.5583 0.2941 ( 4606 PWs) bands (ev): 5.2824 5.2824 5.2824 5.2824 6.5736 6.5736 6.5736 6.5736 7.2785 7.2785 7.2785 7.2785 7.4641 7.4641 7.4641 7.4641 7.6881 7.6881 7.6881 7.6881 8.1154 8.1154 8.1154 8.1154 8.3298 8.3298 8.3299 8.3299 9.1315 9.1315 9.1315 9.1315 9.4532 9.4532 9.4532 9.4532 10.0246 10.0246 10.0246 10.0246 k = 0.0000 0.5583 0.2941 ( 4606 PWs) bands (ev): 5.2824 5.2824 5.2824 5.2824 6.5736 6.5736 6.5736 6.5736 7.2785 7.2785 7.2785 7.2785 7.4641 7.4641 7.4641 7.4641 7.6881 7.6881 7.6881 7.6881 8.1154 8.1154 8.1154 8.1154 8.3298 8.3298 8.3299 8.3299 9.1315 9.1315 9.1315 9.1315 9.4532 9.4532 9.4532 9.4532 10.0246 10.0246 10.0246 10.0246 k =-0.0134 0.5536 0.3030 ( 4602 PWs) bands (ev): 5.2808 5.2808 5.2866 5.2866 6.5671 6.5671 6.5792 6.5792 7.2750 7.2750 7.2811 7.2811 7.4606 7.4606 7.4692 7.4692 7.6727 7.6727 7.7052 7.7052 8.0879 8.0879 8.1427 8.1427 8.3167 8.3167 8.3441 8.3441 9.0981 9.0981 9.1588 9.1588 9.4295 9.4295 9.4775 9.4775 9.9819 9.9819 10.0693 10.0693 k =-0.0268 0.5489 0.3119 ( 4599 PWs) bands (ev): 5.2819 5.2819 5.2933 5.2933 6.5600 6.5600 6.5840 6.5840 7.2703 7.2703 7.2832 7.2832 7.4586 7.4586 7.4757 7.4757 7.6591 7.6591 7.7237 7.7237 8.0608 8.0608 8.1689 8.1689 8.3052 8.3052 8.3594 8.3594 9.0600 9.0600 9.1789 9.1789 9.4060 9.4060 9.5025 9.5025 9.9430 9.9430 10.1143 10.1143 k =-0.0402 0.5442 0.3209 ( 4604 PWs) bands (ev): 5.2857 5.2857 5.3026 5.3026 6.5525 6.5525 6.5877 6.5877 7.2643 7.2643 7.2849 7.2849 7.4582 7.4582 7.4835 7.4835 7.6475 7.6475 7.7433 7.7433 8.0343 8.0343 8.1924 8.1924 8.2967 8.2967 8.3755 8.3755 9.0184 9.0184 9.1909 9.1909 9.3818 9.3818 9.5280 9.5280 9.9098 9.9098 10.1581 10.1581 k =-0.0536 0.5396 0.3298 ( 4606 PWs) bands (ev): 5.2920 5.2920 5.3144 5.3144 6.5448 6.5448 6.5903 6.5903 7.2568 7.2568 7.2867 7.2867 7.4593 7.4593 7.4923 7.4923 7.6379 7.6379 7.7634 7.7634 8.0092 8.0092 8.2101 8.2101 8.2940 8.2940 8.3925 8.3925 8.9743 8.9743 9.1949 9.1949 9.3554 9.3554 9.5538 9.5538 9.8839 9.8839 10.1994 10.1994 k =-0.0670 0.5349 0.3387 ( 4601 PWs) bands (ev): 5.3011 5.3011 5.3286 5.3286 6.5369 6.5369 6.5917 6.5917 7.2478 7.2478 7.2887 7.2887 7.4616 7.4616 7.5020 7.5020 7.6304 7.6304 7.7834 7.7834 7.9860 7.9860 8.2181 8.2181 8.3010 8.3010 8.4104 8.4104 8.9288 8.9288 9.1921 9.1921 9.3253 9.3253 9.5797 9.5797 9.8662 9.8662 10.2371 10.2371 k =-0.0804 0.5302 0.3476 ( 4604 PWs) bands (ev): 5.3127 5.3127 5.3452 5.3452 6.5291 6.5291 6.5919 6.5919 7.2371 7.2371 7.2912 7.2912 7.4649 7.4649 7.5122 7.5122 7.6249 7.6249 7.8021 7.8021 7.9659 7.9659 8.2166 8.2166 8.3169 8.3169 8.4292 8.4292 8.8826 8.8826 9.1836 9.1836 9.2910 9.2910 9.6055 9.6055 9.8562 9.8562 10.2705 10.2705 k =-0.0938 0.5255 0.3565 ( 4602 PWs) bands (ev): 5.3270 5.3270 5.3640 5.3640 6.5215 6.5215 6.5908 6.5908 7.2248 7.2248 7.2943 7.2943 7.4691 7.4691 7.5228 7.5228 7.6214 7.6214 7.8173 7.8173 7.9508 7.9508 8.2100 8.2100 8.3372 8.3372 8.4490 8.4490 8.8364 8.8364 9.1700 9.1700 9.2536 9.2536 9.6310 9.6310 9.8525 9.8525 10.2988 10.2988 k =-0.1072 0.5208 0.3654 ( 4597 PWs) bands (ev): 5.3438 5.3438 5.3851 5.3851 6.5142 6.5142 6.5887 6.5887 7.2109 7.2109 7.2980 7.2980 7.4740 7.4740 7.5336 7.5336 7.6198 7.6198 7.8259 7.8259 7.9438 7.9438 8.2016 8.2016 8.3585 8.3585 8.4697 8.4697 8.7909 8.7909 9.1493 9.1493 9.2176 9.2176 9.6557 9.6557 9.8531 9.8531 10.3217 10.3217 k =-0.1206 0.5161 0.3743 ( 4585 PWs) bands (ev): 5.3631 5.3631 5.4082 5.4082 6.5074 6.5074 6.5855 6.5855 7.1952 7.1952 7.3025 7.3025 7.4793 7.4793 7.5442 7.5442 7.6199 7.6199 7.8255 7.8255 7.9472 7.9472 8.1928 8.1928 8.3790 8.3790 8.4910 8.4910 8.7467 8.7467 9.1169 9.1169 9.1902 9.1902 9.6794 9.6794 9.8560 9.8560 10.3394 10.3394 k =-0.1339 0.5114 0.3832 ( 4596 PWs) bands (ev): 5.3849 5.3849 5.4332 5.4332 6.5010 6.5010 6.5815 6.5815 7.1776 7.1776 7.3075 7.3075 7.4849 7.4849 7.5543 7.5543 7.6216 7.6216 7.8174 7.8174 7.9594 7.9594 8.1845 8.1845 8.3977 8.3977 8.5124 8.5124 8.7050 8.7050 9.0730 9.0730 9.1733 9.1733 9.7017 9.7017 9.8597 9.8597 10.3524 10.3524 k =-0.1473 0.5067 0.3922 ( 4598 PWs) bands (ev): 5.4090 5.4090 5.4601 5.4601 6.4954 6.4954 6.5766 6.5766 7.1582 7.1582 7.3133 7.3133 7.4907 7.4907 7.5636 7.5636 7.6248 7.6248 7.8052 7.8052 7.9769 7.9769 8.1772 8.1772 8.4142 8.4142 8.5321 8.5321 8.6678 8.6678 9.0231 9.0231 9.1632 9.1632 9.7218 9.7218 9.8629 9.8629 10.3615 10.3615 k =-0.1607 0.5020 0.4011 ( 4603 PWs) bands (ev): 5.4354 5.4354 5.4888 5.4888 6.4904 6.4904 6.5712 6.5712 7.1367 7.1367 7.3197 7.3197 7.4966 7.4966 7.5715 7.5715 7.6294 7.6294 7.7913 7.7913 7.9969 7.9969 8.1713 8.1713 8.4279 8.4279 8.5446 8.5446 8.6410 8.6410 8.9709 8.9709 9.1578 9.1578 9.7392 9.7392 9.8648 9.8648 10.3679 10.3679 k =-0.1741 0.4973 0.4100 ( 4602 PWs) bands (ev): 5.4640 5.4640 5.5190 5.5190 6.4862 6.4862 6.5653 6.5653 7.1133 7.1133 7.3268 7.3268 7.5024 7.5024 7.5777 7.5777 7.6354 7.6354 7.7773 7.7773 8.0179 8.0179 8.1672 8.1672 8.4386 8.4386 8.5388 8.5388 8.6359 8.6359 8.9182 8.9182 9.1563 9.1563 9.7530 9.7530 9.8650 9.8650 10.3731 10.3731 k =-0.1875 0.4926 0.4189 ( 4605 PWs) bands (ev): 5.4947 5.4947 5.5506 5.5506 6.4828 6.4828 6.5590 6.5590 7.0878 7.0878 7.3344 7.3344 7.5083 7.5083 7.5819 7.5819 7.6424 7.6424 7.7638 7.7638 8.0391 8.0391 8.1650 8.1650 8.4461 8.4461 8.5161 8.5161 8.6516 8.6516 8.8662 8.8662 9.1581 9.1581 9.7624 9.7624 9.8632 9.8632 10.3786 10.3786 k =-0.2009 0.4879 0.4278 ( 4603 PWs) bands (ev): 5.5272 5.5272 5.5835 5.5835 6.4802 6.4802 6.5525 6.5525 7.0602 7.0602 7.3428 7.3428 7.5140 7.5140 7.5840 7.5840 7.6502 7.6502 7.7511 7.7511 8.0600 8.0600 8.1648 8.1648 8.4495 8.4495 8.4893 8.4893 8.6763 8.6763 8.8156 8.8156 9.1630 9.1630 9.7663 9.7663 9.8593 9.8593 10.3861 10.3861 k =-0.2143 0.4832 0.4367 ( 4599 PWs) bands (ev): 5.5616 5.5616 5.6175 5.6175 6.4786 6.4786 6.5457 6.5457 7.0307 7.0307 7.3518 7.3518 7.5196 7.5196 7.5842 7.5842 7.6582 7.6582 7.7394 7.7394 8.0803 8.0803 8.1666 8.1666 8.4437 8.4437 8.4693 8.4693 8.7038 8.7038 8.7679 8.7679 9.1705 9.1705 9.7642 9.7642 9.8534 9.8534 10.3971 10.3971 k =-0.2277 0.4785 0.4456 ( 4596 PWs) bands (ev): 5.5975 5.5975 5.6524 5.6524 6.4778 6.4778 6.5388 6.5388 6.9993 6.9993 7.3614 7.3614 7.5250 7.5250 7.5830 7.5830 7.6659 7.6659 7.7287 7.7287 8.0997 8.0997 8.1701 8.1701 8.4231 8.4231 8.4638 8.4638 8.7116 8.7116 8.7443 8.7443 9.1801 9.1801 9.7555 9.7555 9.8455 9.8455 10.4126 10.4126 k =-0.2411 0.4738 0.4545 ( 4594 PWs) bands (ev): 5.6349 5.6349 5.6881 5.6881 6.4779 6.4779 6.5318 6.5318 6.9661 6.9661 7.3717 7.3717 7.5302 7.5302 7.5807 7.5807 7.6727 7.6727 7.7191 7.7191 8.1182 8.1182 8.1750 8.1750 8.3993 8.3993 8.4624 8.4624 8.6719 8.6719 8.7725 8.7725 9.1913 9.1913 9.7401 9.7401 9.8360 9.8360 10.4332 10.4332 k =-0.2545 0.4691 0.4635 ( 4596 PWs) bands (ev): 5.6734 5.6734 5.7243 5.7243 6.4787 6.4787 6.5248 6.5248 6.9313 6.9313 7.3827 7.3827 7.5352 7.5352 7.5780 7.5780 7.6779 7.6779 7.7106 7.7106 8.1356 8.1356 8.1808 8.1808 8.3770 8.3770 8.4610 8.4610 8.6314 8.6314 8.8057 8.8057 9.2034 9.2034 9.7183 9.7183 9.8249 9.8249 10.4592 10.4592 k =-0.2679 0.4644 0.4724 ( 4590 PWs) bands (ev): 5.7129 5.7129 5.7611 5.7611 6.4802 6.4802 6.5178 6.5178 6.8952 6.8952 7.3943 7.3943 7.5400 7.5400 7.5755 7.5755 7.6809 7.6809 7.7037 7.7037 8.1517 8.1517 8.1867 8.1867 8.3569 8.3569 8.4586 8.4586 8.5948 8.5948 8.8403 8.8403 9.2160 9.2160 9.6910 9.6910 9.8124 9.8124 10.4901 10.4901 k =-0.2813 0.4597 0.4813 ( 4601 PWs) bands (ev): 5.7532 5.7532 5.7980 5.7980 6.4820 6.4820 6.5111 6.5111 6.8579 6.8579 7.4064 7.4064 7.5446 7.5446 7.5736 7.5736 7.6805 7.6805 7.6992 7.6992 8.1665 8.1665 8.1920 8.1920 8.3392 8.3392 8.4539 8.4539 8.5645 8.5645 8.8757 8.8757 9.2286 9.2286 9.6591 9.6591 9.7985 9.7985 10.5255 10.5255 k =-0.2947 0.4550 0.4902 ( 4600 PWs) bands (ev): 5.7938 5.7938 5.8351 5.8351 6.4830 6.4830 6.5054 6.5054 6.8198 6.8198 7.4189 7.4189 7.5492 7.5492 7.5730 7.5730 7.6768 7.6768 7.6969 7.6969 8.1797 8.1797 8.1961 8.1961 8.3240 8.3240 8.4438 8.4438 8.5440 8.5440 8.9115 8.9115 9.2409 9.2409 9.6238 9.6238 9.7830 9.7830 10.5646 10.5646 k =-0.3081 0.4504 0.4991 ( 4596 PWs) bands (ev): 5.8345 5.8345 5.8721 5.8721 6.4814 6.4814 6.5025 6.5025 6.7813 6.7813 7.4317 7.4317 7.5538 7.5538 7.5738 7.5738 7.6711 7.6711 7.6954 7.6954 8.1897 8.1897 8.1997 8.1997 8.3111 8.3111 8.4264 8.4264 8.5361 8.5361 8.9476 8.9476 9.2528 9.2528 9.5864 9.5864 9.7658 9.7658 10.6064 10.6064 k =-0.3215 0.4457 0.5080 ( 4594 PWs) bands (ev): 5.8750 5.8750 5.9089 5.9089 6.4761 6.4761 6.5030 6.5030 6.7429 6.7429 7.4446 7.4446 7.5588 7.5588 7.5761 7.5761 7.6649 7.6649 7.6937 7.6937 8.1919 8.1919 8.2068 8.2068 8.3002 8.3002 8.4035 8.4035 8.5392 8.5392 8.9837 8.9837 9.2641 9.2641 9.5481 9.5481 9.7467 9.7467 10.6499 10.6499 k =-0.3349 0.4410 0.5169 ( 4589 PWs) bands (ev): 5.9147 5.9147 5.9454 5.9454 6.4684 6.4684 6.5050 6.5050 6.7056 6.7056 7.4576 7.4576 7.5640 7.5640 7.5798 7.5798 7.6586 7.6586 7.6918 7.6918 8.1877 8.1877 8.2156 8.2156 8.2912 8.2912 8.3785 8.3785 8.5500 8.5500 9.0194 9.0194 9.2748 9.2748 9.5100 9.5100 9.7255 9.7255 10.6937 10.6937 k =-0.3483 0.4363 0.5258 ( 4591 PWs) bands (ev): 5.9533 5.9533 5.9815 5.9815 6.4596 6.4596 6.5059 6.5059 6.6709 6.6709 7.4708 7.4708 7.5691 7.5691 7.5847 7.5847 7.6525 7.6525 7.6901 7.6901 8.1794 8.1794 8.2235 8.2235 8.2837 8.2837 8.3537 8.3537 8.5662 8.5662 9.0543 9.0543 9.2850 9.2850 9.4733 9.4733 9.7021 9.7021 10.7362 10.7362 k =-0.3617 0.4316 0.5348 ( 4595 PWs) bands (ev): 5.9902 5.9902 6.0170 6.0170 6.4500 6.4500 6.5030 6.5030 6.6414 6.6414 7.4843 7.4843 7.5736 7.5736 7.5900 7.5900 7.6466 7.6466 7.6897 7.6897 8.1677 8.1677 8.2297 8.2297 8.2777 8.2777 8.3302 8.3302 8.5865 8.5865 9.0879 9.0879 9.2945 9.2945 9.4394 9.4394 9.6766 9.6766 10.7753 10.7754 k =-0.3751 0.4269 0.5437 ( 4599 PWs) bands (ev): 6.0245 6.0245 6.0518 6.0518 6.4402 6.4402 6.4930 6.4930 6.6206 6.6206 7.4984 7.4984 7.5772 7.5772 7.5944 7.5944 7.6411 7.6411 7.6918 7.6918 8.1532 8.1532 8.2331 8.2331 8.2727 8.2727 8.3098 8.3098 8.6101 8.6101 9.1193 9.1193 9.3032 9.3032 9.4097 9.4097 9.6490 9.6490 10.8087 10.8087 k =-0.3885 0.4222 0.5526 ( 4608 PWs) bands (ev): 6.0553 6.0553 6.0859 6.0859 6.4302 6.4302 6.4745 6.4745 6.6107 6.6107 7.5134 7.5134 7.5801 7.5801 7.5965 7.5965 7.6360 7.6360 7.6970 7.6970 8.1363 8.1363 8.2330 8.2330 8.2658 8.2658 8.2965 8.2965 8.6360 8.6360 9.1474 9.1474 9.3105 9.3105 9.3863 9.3863 9.6195 9.6195 10.8348 10.8348 k =-0.4018 0.4175 0.5615 ( 4608 PWs) bands (ev): 6.0810 6.0810 6.1191 6.1191 6.4203 6.4203 6.4505 6.4505 6.6097 6.6097 7.5292 7.5292 7.5821 7.5821 7.5960 7.5960 7.6312 7.6312 7.7050 7.7050 8.1178 8.1178 8.2294 8.2294 8.2529 8.2529 8.2946 8.2946 8.6639 8.6639 9.1706 9.1706 9.3156 9.3156 9.3719 9.3719 9.5885 9.5885 10.8536 10.8537 k =-0.4152 0.4128 0.5704 ( 4606 PWs) bands (ev): 6.0996 6.0996 6.1512 6.1512 6.4107 6.4107 6.4263 6.4263 6.6140 6.6140 7.5459 7.5459 7.5832 7.5832 7.5937 7.5937 7.6270 7.6270 7.7140 7.7140 8.0982 8.0982 8.2233 8.2233 8.2381 8.2381 8.2999 8.2999 8.6932 8.6932 9.1872 9.1872 9.3187 9.3187 9.3679 9.3679 9.5562 9.5562 10.8666 10.8673 k =-0.4286 0.4081 0.5793 ( 4594 PWs) bands (ev): 6.1082 6.1082 6.1822 6.1822 6.4017 6.4017 6.4069 6.4069 6.6211 6.6211 7.5620 7.5620 7.5840 7.5840 7.5907 7.5907 7.6236 7.6236 7.7218 7.7218 8.0779 8.0779 8.2158 8.2158 8.2259 8.2259 8.3085 8.3085 8.7234 8.7234 9.1962 9.1962 9.3229 9.3229 9.3718 9.3718 9.5231 9.5231 10.8757 10.8767 k =-0.4420 0.4034 0.5882 ( 4592 PWs) bands (ev): 6.1044 6.1044 6.2117 6.2117 6.3932 6.3932 6.3962 6.3962 6.6297 6.6297 7.5713 7.5713 7.5859 7.5859 7.5918 7.5918 7.6221 7.6221 7.7261 7.7261 8.0573 8.0573 8.2086 8.2086 8.2175 8.2175 8.3188 8.3188 8.7541 8.7541 9.1991 9.1991 9.3301 9.3301 9.3797 9.3797 9.4897 9.4897 10.8815 10.8820 k =-0.4420 0.4034 0.5882 ( 4592 PWs) bands (ev): 6.1044 6.1044 6.2117 6.2117 6.3932 6.3932 6.3962 6.3962 6.6297 6.6297 7.5713 7.5713 7.5859 7.5859 7.5918 7.5918 7.6221 7.6221 7.7261 7.7261 8.0573 8.0573 8.2086 8.2086 8.2175 8.2175 8.3188 8.3188 8.7541 8.7541 9.1991 9.1991 9.3301 9.3301 9.3797 9.3797 9.4897 9.4897 10.8814 10.8817 k =-0.4503 0.3900 0.5882 ( 4592 PWs) bands (ev): 6.0905 6.0905 6.2497 6.2497 6.3840 6.3840 6.3873 6.3873 6.6417 6.6417 7.5719 7.5719 7.5842 7.5842 7.6034 7.6034 7.6283 7.6283 7.7288 7.7288 8.0280 8.0280 8.1998 8.1998 8.2084 8.2084 8.3335 8.3335 8.7968 8.7968 9.2003 9.2003 9.3419 9.3419 9.3923 9.3923 9.4438 9.4438 10.8861 10.8869 k =-0.4586 0.3767 0.5882 ( 4592 PWs) bands (ev): 6.0785 6.0785 6.2822 6.2822 6.3762 6.3762 6.3798 6.3798 6.6521 6.6521 7.5702 7.5702 7.5829 7.5829 7.6056 7.6056 7.6471 7.6471 7.7314 7.7314 7.9994 7.9994 8.1913 8.1913 8.2003 8.2003 8.3467 8.3467 8.8370 8.8370 9.2013 9.2013 9.3529 9.3529 9.4012 9.4012 9.4039 9.4039 10.8882 10.8889 k =-0.4669 0.3633 0.5882 ( 4584 PWs) bands (ev): 6.0687 6.0687 6.3090 6.3090 6.3697 6.3697 6.3736 6.3736 6.6608 6.6608 7.5685 7.5685 7.5820 7.5820 7.6045 7.6045 7.6698 7.6698 7.7337 7.7337 7.9721 7.9721 8.1838 8.1838 8.1934 8.1934 8.3577 8.3577 8.8740 8.8740 9.2021 9.2021 9.3621 9.3621 9.3630 9.3630 9.4142 9.4142 10.8883 10.8895 k =-0.4752 0.3500 0.5882 ( 4584 PWs) bands (ev): 6.0610 6.0610 6.3299 6.3299 6.3648 6.3648 6.3688 6.3688 6.6677 6.6677 7.5671 7.5671 7.5812 7.5812 7.6032 7.6032 7.6920 7.6920 7.7356 7.7356 7.9468 7.9468 8.1776 8.1776 8.1877 8.1877 8.3665 8.3665 8.9065 8.9065 9.2027 9.2027 9.3288 9.3288 9.3708 9.3708 9.4227 9.4227 10.8873 10.8880 k =-0.4834 0.3366 0.5882 ( 4592 PWs) bands (ev): 6.0555 6.0555 6.3449 6.3449 6.3612 6.3612 6.3654 6.3654 6.6727 6.6727 7.5661 7.5661 7.5808 7.5808 7.6021 7.6021 7.7116 7.7116 7.7371 7.7371 7.9252 7.9252 8.1730 8.1730 8.1836 8.1836 8.3728 8.3728 8.9329 8.9329 9.2031 9.2031 9.3017 9.3017 9.3767 9.3767 9.4289 9.4289 10.8861 10.8864 k =-0.4917 0.3232 0.5882 ( 4600 PWs) bands (ev): 6.0521 6.0521 6.3540 6.3540 6.3591 6.3591 6.3634 6.3634 6.6757 6.6757 7.5654 7.5654 7.5805 7.5805 7.6014 7.6014 7.7257 7.7257 7.7380 7.7380 7.9100 7.9100 8.1702 8.1702 8.1811 8.1811 8.3767 8.3767 8.9505 8.9505 9.2033 9.2033 9.2837 9.2837 9.3804 9.3804 9.4328 9.4328 10.8852 10.8854 k =-0.5000 0.3099 0.5882 ( 4608 PWs) bands (ev): 6.0510 6.0510 6.3570 6.3570 6.3583 6.3583 6.3627 6.3627 6.6767 6.6767 7.5652 7.5652 7.5804 7.5804 7.6012 7.6012 7.7310 7.7310 7.7383 7.7383 7.9043 7.9043 8.1692 8.1692 8.1802 8.1802 8.3780 8.3780 8.9567 8.9567 9.2034 9.2034 9.2774 9.2774 9.3816 9.3816 9.4340 9.4340 10.8848 10.8850 k = 0.0000 0.0000 0.5882 ( 4592 PWs) bands (ev): 4.7805 4.7805 5.4812 5.4812 6.5055 6.5055 6.5991 6.5991 6.7049 6.7049 6.8742 6.8742 7.6305 7.6305 7.8833 7.8833 7.9553 7.9553 8.1157 8.1157 8.1985 8.1985 8.4605 8.4605 8.6056 8.6056 8.7014 8.7014 8.8162 8.8162 9.2827 9.2827 9.6560 9.6560 9.6951 9.6951 9.7431 9.7431 9.8208 9.8208 k = 0.0086 0.0139 0.5882 ( 4588 PWs) bands (ev): 4.7816 4.7816 5.4824 5.4824 6.5066 6.5066 6.5927 6.5927 6.7047 6.7047 6.8811 6.8811 7.6311 7.6311 7.8804 7.8804 7.9521 7.9521 8.1208 8.1208 8.1969 8.1969 8.4600 8.4600 8.6027 8.6027 8.7013 8.7013 8.8159 8.8159 9.2804 9.2804 9.6556 9.6556 9.6896 9.6896 9.7507 9.7507 9.8205 9.8205 k = 0.0172 0.0278 0.5882 ( 4584 PWs) bands (ev): 4.7849 4.7849 5.4860 5.4860 6.5100 6.5100 6.5750 6.5750 6.7045 6.7045 6.9002 6.9002 7.6331 7.6331 7.8713 7.8713 7.9443 7.9443 8.1344 8.1344 8.1924 8.1924 8.4585 8.4585 8.5941 8.5941 8.7011 8.7011 8.8151 8.8151 9.2734 9.2734 9.6535 9.6535 9.6802 9.6802 9.7673 9.7673 9.8195 9.8195 k = 0.0259 0.0417 0.5882 ( 4592 PWs) bands (ev): 4.7904 4.7904 5.4921 5.4921 6.5155 6.5155 6.5493 6.5493 6.7045 6.7045 6.9276 6.9276 7.6362 7.6362 7.8559 7.8559 7.9354 7.9354 8.1525 8.1525 8.1857 8.1857 8.4559 8.4559 8.5800 8.5800 8.7004 8.7004 8.8142 8.8142 9.2615 9.2615 9.6488 9.6488 9.6745 9.6745 9.7867 9.7867 9.8179 9.8179 k = 0.0345 0.0556 0.5882 ( 4596 PWs) bands (ev): 4.7981 4.7981 5.5006 5.5006 6.5162 6.5162 6.5253 6.5253 6.7051 6.7051 6.9603 6.9603 7.6407 7.6407 7.8352 7.8352 7.9271 7.9271 8.1641 8.1641 8.1850 8.1850 8.4522 8.4522 8.5606 8.5606 8.6989 8.6989 8.8135 8.8135 9.2450 9.2450 9.6428 9.6428 9.6735 9.6735 9.8064 9.8064 9.8164 9.8164 k = 0.0431 0.0696 0.5882 ( 4602 PWs) bands (ev): 4.8079 4.8079 5.5115 5.5115 6.4833 6.4833 6.5342 6.5342 6.7061 6.7061 6.9960 6.9960 7.6464 7.6464 7.8108 7.8108 7.9195 7.9195 8.1544 8.1544 8.2037 8.2037 8.4470 8.4470 8.5361 8.5361 8.6959 8.6959 8.8138 8.8138 9.2242 9.2242 9.6381 9.6381 9.6750 9.6750 9.8124 9.8124 9.8285 9.8285 k = 0.0517 0.0835 0.5882 ( 4590 PWs) bands (ev): 4.8198 4.8198 5.5248 5.5248 6.4472 6.4472 6.5464 6.5464 6.7075 6.7075 7.0336 7.0336 7.6534 7.6534 7.7842 7.7842 7.9124 7.9124 8.1377 8.1377 8.2265 8.2265 8.4402 8.4402 8.5071 8.5071 8.6909 8.6909 8.8155 8.8155 9.1998 9.1998 9.6359 9.6359 9.6781 9.6781 9.8101 9.8101 9.8494 9.8495 k = 0.0603 0.0974 0.5882 ( 4596 PWs) bands (ev): 4.8339 4.8339 5.5405 5.5405 6.4098 6.4098 6.5609 6.5609 6.7092 6.7092 7.0721 7.0721 7.6614 7.6614 7.7566 7.7566 7.9053 7.9053 8.1176 8.1176 8.2490 8.2490 8.4316 8.4316 8.4740 8.4740 8.6835 8.6835 8.8193 8.8193 9.1728 9.1728 9.6357 9.6358 9.6820 9.6820 9.8074 9.8074 9.8716 9.8716 k = 0.0690 0.1113 0.5882 ( 4596 PWs) bands (ev): 4.8500 4.8500 5.5585 5.5585 6.3718 6.3718 6.5775 6.5775 6.7109 6.7109 7.1108 7.1108 7.6703 7.6703 7.7291 7.7291 7.8982 7.8982 8.0946 8.0946 8.2705 8.2705 8.4209 8.4209 8.4373 8.4373 8.6734 8.6734 8.8254 8.8254 9.1445 9.1445 9.6369 9.6369 9.6865 9.6865 9.8048 9.8048 9.8952 9.8952 k = 0.0776 0.1252 0.5882 ( 4588 PWs) bands (ev): 4.8681 4.8681 5.5789 5.5789 6.3333 6.3333 6.5962 6.5962 6.7127 6.7127 7.1493 7.1493 7.6781 7.6781 7.7041 7.7041 7.8911 7.8911 8.0690 8.0690 8.2900 8.2900 8.3964 8.3964 8.4092 8.4092 8.6605 8.6605 8.8339 8.8339 9.1161 9.1161 9.6382 9.6382 9.6915 9.6915 9.8026 9.8026 9.9198 9.9198 k = 0.0862 0.1391 0.5882 ( 4592 PWs) bands (ev): 4.8882 4.8882 5.6015 5.6015 6.2945 6.2945 6.6169 6.6169 6.7144 6.7144 7.1870 7.1870 7.6678 7.6678 7.6990 7.6990 7.8843 7.8843 8.0411 8.0411 8.3065 8.3065 8.3538 8.3538 8.3947 8.3947 8.6451 8.6451 8.8447 8.8447 9.0890 9.0890 9.6383 9.6383 9.6968 9.6968 9.8007 9.8007 9.9336 9.9336 k = 0.0948 0.1530 0.5882 ( 4592 PWs) bands (ev): 4.9102 4.9102 5.6264 5.6264 6.2556 6.2556 6.6395 6.6395 6.7157 6.7157 7.2235 7.2235 7.6432 7.6432 7.7101 7.7101 7.8779 7.8779 8.0113 8.0113 8.3085 8.3085 8.3180 8.3180 8.3809 8.3809 8.6275 8.6275 8.8576 8.8576 9.0642 9.0642 9.6363 9.6363 9.7026 9.7026 9.7994 9.7994 9.9186 9.9186 k = 0.1034 0.1669 0.5882 ( 4592 PWs) bands (ev): 4.9341 4.9341 5.6536 5.6536 6.2166 6.2166 6.6639 6.6639 6.7166 6.7166 7.2582 7.2582 7.6180 7.6180 7.7240 7.7240 7.8725 7.8725 7.9801 7.9801 8.2617 8.2617 8.3178 8.3178 8.3728 8.3728 8.6077 8.6077 8.8725 8.8725 9.0426 9.0426 9.6314 9.6314 9.7089 9.7089 9.7989 9.7989 9.8957 9.8957 k = 0.1121 0.1808 0.5882 ( 4576 PWs) bands (ev): 4.9597 4.9597 5.6829 5.6829 6.1776 6.1776 6.6901 6.6901 6.7167 6.7167 7.2904 7.2904 7.5939 7.5939 7.7394 7.7394 7.8683 7.8683 7.9480 7.9480 8.2134 8.2134 8.3024 8.3024 8.3745 8.3745 8.5862 8.5862 8.8891 8.8891 9.0250 9.0250 9.6232 9.6232 9.7155 9.7155 9.7992 9.7992 9.8702 9.8702 k = 0.1207 0.1947 0.5882 ( 4582 PWs) bands (ev): 4.9871 4.9871 5.7143 5.7143 6.1385 6.1385 6.7147 6.7147 6.7190 6.7190 7.3194 7.3194 7.5710 7.5710 7.7559 7.7559 7.8656 7.8656 7.9160 7.9160 8.1640 8.1640 8.2772 8.2772 8.3803 8.3803 8.5631 8.5631 8.9075 8.9075 9.0117 9.0117 9.6116 9.6116 9.7223 9.7223 9.8006 9.8006 9.8431 9.8431 k = 0.1293 0.2087 0.5882 ( 4590 PWs) bands (ev): 5.0160 5.0160 5.7477 5.7477 6.0994 6.0994 6.7129 6.7129 6.7478 6.7478 7.3445 7.3445 7.5498 7.5498 7.7737 7.7737 7.8622 7.8622 7.8877 7.8877 8.1141 8.1141 8.2466 8.2466 8.3859 8.3859 8.5386 8.5386 8.9274 8.9274 9.0030 9.0030 9.5968 9.5968 9.7287 9.7287 9.8030 9.8030 9.8149 9.8149 k = 0.1379 0.2226 0.5882 ( 4584 PWs) bands (ev): 5.0465 5.0465 5.7831 5.7831 6.0602 6.0602 6.7086 6.7086 6.7787 6.7787 7.3649 7.3649 7.5304 7.5304 7.7925 7.7925 7.8436 7.8436 7.8789 7.8789 8.0641 8.0641 8.2126 8.2126 8.3898 8.3898 8.5128 8.5128 8.9487 8.9487 8.9988 8.9988 9.5791 9.5791 9.7337 9.7337 9.7868 9.7868 9.8067 9.8067 k = 0.1466 0.2365 0.5882 ( 4580 PWs) bands (ev): 5.0785 5.0785 5.8204 5.8204 6.0209 6.0209 6.7021 6.7021 6.8110 6.8110 7.3802 7.3802 7.5129 7.5129 7.8122 7.8122 7.8153 7.8153 7.8852 7.8852 8.0145 8.0145 8.1762 8.1762 8.3914 8.3914 8.4860 8.4860 8.9715 8.9715 8.9989 8.9989 9.5589 9.5589 9.7314 9.7314 9.7646 9.7646 9.8114 9.8114 k = 0.1552 0.2504 0.5882 ( 4584 PWs) bands (ev): 5.1118 5.1118 5.8594 5.8594 5.9815 5.9815 6.6928 6.6928 6.8445 6.8445 7.3899 7.3899 7.4976 7.4976 7.7876 7.7876 7.8325 7.8325 7.8969 7.8969 7.9662 7.9662 8.1381 8.1381 8.3903 8.3903 8.4582 8.4582 8.9956 8.9956 9.0030 9.0030 9.5364 9.5364 9.7102 9.7102 9.7602 9.7602 9.8169 9.8169 k = 0.1638 0.2643 0.5882 ( 4584 PWs) bands (ev): 5.1464 5.1464 5.8999 5.8999 5.9423 5.9423 6.6804 6.6804 6.8791 6.8791 7.3942 7.3942 7.4845 7.4845 7.7624 7.7624 7.8515 7.8515 7.9059 7.9059 7.9283 7.9283 8.0991 8.0991 8.3865 8.3865 8.4297 8.4297 9.0107 9.0107 9.0209 9.0209 9.5120 9.5120 9.6794 9.6794 9.7642 9.7642 9.8231 9.8231 k = 0.1724 0.2782 0.5882 ( 4592 PWs) bands (ev): 5.1821 5.1821 5.9016 5.9016 5.9431 5.9431 6.6645 6.6645 6.9146 6.9146 7.3933 7.3933 7.4739 7.4739 7.7408 7.7408 7.8502 7.8502 7.8919 7.8919 7.9396 7.9396 8.0597 8.0597 8.3800 8.3800 8.4005 8.4005 9.0218 9.0218 9.0474 9.0474 9.4860 9.4860 9.6462 9.6462 9.7699 9.7699 9.8294 9.8294 k = 0.1810 0.2921 0.5882 ( 4592 PWs) bands (ev): 5.2188 5.2188 5.8620 5.8620 5.9864 5.9864 6.6448 6.6448 6.9508 6.9508 7.3879 7.3879 7.4659 7.4659 7.7234 7.7234 7.8111 7.8111 7.9087 7.9087 7.9634 7.9634 8.0204 8.0204 8.3705 8.3705 8.3709 8.3709 9.0359 9.0359 9.0750 9.0750 9.4586 9.4586 9.6119 9.6119 9.7761 9.7761 9.8354 9.8354 k = 0.1897 0.3060 0.5882 ( 4596 PWs) bands (ev): 5.2565 5.2565 5.8219 5.8219 6.0313 6.0313 6.6212 6.6212 6.9875 6.9875 7.3785 7.3785 7.4606 7.4606 7.7107 7.7107 7.7669 7.7669 7.9323 7.9323 7.9812 7.9812 7.9910 7.9910 8.3407 8.3407 8.3584 8.3584 9.0526 9.0526 9.1037 9.1037 9.4303 9.4303 9.5769 9.5769 9.7827 9.7827 9.8405 9.8405 k = 0.1983 0.3199 0.5882 ( 4592 PWs) bands (ev): 5.2949 5.2949 5.7816 5.7816 6.0772 6.0772 6.5936 6.5936 7.0245 7.0245 7.3657 7.3657 7.4582 7.4582 7.7030 7.7030 7.7234 7.7234 7.9439 7.9439 7.9577 7.9577 8.0199 8.0199 8.3104 8.3104 8.3435 8.3435 9.0717 9.0717 9.1333 9.1333 9.4012 9.4012 9.5416 9.5416 9.7897 9.7897 9.8444 9.8444 k = 0.2069 0.3339 0.5882 ( 4584 PWs) bands (ev): 5.3341 5.3341 5.7411 5.7411 6.1240 6.1240 6.5621 6.5621 7.0614 7.0614 7.3499 7.3499 7.4590 7.4590 7.6816 7.6816 7.7005 7.7005 7.9076 7.9076 7.9840 7.9840 8.0504 8.0504 8.2799 8.2799 8.3261 8.3261 9.0929 9.0929 9.1639 9.1639 9.3716 9.3716 9.5060 9.5060 9.7969 9.7969 9.8467 9.8467 k = 0.2155 0.3478 0.5882 ( 4574 PWs) bands (ev): 5.3738 5.3738 5.7004 5.7004 6.1713 6.1713 6.5271 6.5271 7.0979 7.0979 7.3315 7.3315 7.4632 7.4632 7.6423 7.6423 7.7030 7.7030 7.8731 7.8731 8.0113 8.0113 8.0815 8.0815 8.2495 8.2495 8.3062 8.3062 9.1160 9.1160 9.1952 9.1952 9.3418 9.3418 9.4704 9.4704 9.8043 9.8043 9.8473 9.8473 k = 0.2241 0.3617 0.5882 ( 4562 PWs) bands (ev): 5.4141 5.4141 5.6595 5.6595 6.2188 6.2188 6.4889 6.4889 7.1336 7.1336 7.3104 7.3104 7.4711 7.4711 7.6059 7.6059 7.7105 7.7105 7.8407 7.8407 8.0392 8.0392 8.1126 8.1126 8.2193 8.2193 8.2840 8.2840 9.1406 9.1406 9.2270 9.2270 9.3123 9.3123 9.4348 9.4348 9.8118 9.8118 9.8460 9.8460 k = 0.2328 0.3756 0.5882 ( 4560 PWs) bands (ev): 5.4546 5.4546 5.6186 5.6186 6.2663 6.2663 6.4479 6.4479 7.1682 7.1682 7.2868 7.2868 7.4829 7.4829 7.5730 7.5730 7.7227 7.7227 7.8107 7.8107 8.0677 8.0677 8.1421 8.1421 8.1904 8.1904 8.2598 8.2598 9.1666 9.1666 9.2571 9.2571 9.2853 9.2853 9.3995 9.3995 9.8192 9.8192 9.8430 9.8430 k = 0.2414 0.3895 0.5882 ( 4568 PWs) bands (ev): 5.4954 5.4954 5.5775 5.5775 6.3134 6.3134 6.4047 6.4047 7.2011 7.2011 7.2606 7.2606 7.4989 7.4989 7.5440 7.5440 7.7391 7.7391 7.7835 7.7835 8.0966 8.0966 8.1517 8.1517 8.1808 8.1808 8.2337 8.2337 9.1937 9.1937 9.2494 9.2494 9.2971 9.2971 9.3645 9.3645 9.8263 9.8263 9.8386 9.8386 k = 0.2500 0.4034 0.5882 ( 4556 PWs) bands (ev): 5.5364 5.5364 5.5364 5.5364 6.3597 6.3597 6.3597 6.3597 7.2320 7.2320 7.2320 7.2320 7.5193 7.5193 7.5193 7.5193 7.7595 7.7595 7.7595 7.7595 8.1255 8.1255 8.1255 8.1255 8.2064 8.2064 8.2064 8.2064 9.2216 9.2216 9.2217 9.2217 9.3301 9.3301 9.3302 9.3302 9.8329 9.8329 9.8329 9.8329 Writing output data file Zr2Fe.save init_run : 0.28s CPU 0.40s WALL ( 1 calls) electrons : 255.63s CPU 259.73s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 255.62s CPU 259.72s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.05s WALL ( 314 calls) cegterg : 233.63s CPU 236.75s WALL ( 931 calls) Called by sum_band: Called by *egterg: h_psi : 147.17s CPU 149.55s WALL ( 16525 calls) s_psi : 5.57s CPU 5.63s WALL ( 16525 calls) g_psi : 0.42s CPU 0.40s WALL ( 15280 calls) cdiaghg : 76.72s CPU 77.63s WALL ( 15594 calls) cegterg:over : 7.68s CPU 7.67s WALL ( 15280 calls) cegterg:upda : 7.44s CPU 7.40s WALL ( 15280 calls) cegterg:last : 3.55s CPU 3.66s WALL ( 2348 calls) cdiaghg:chol : 4.38s CPU 4.26s WALL ( 15594 calls) cdiaghg:inve : 2.29s CPU 2.35s WALL ( 15594 calls) cdiaghg:para : 4.32s CPU 4.35s WALL ( 31188 calls) Called by h_psi: h_psi:vloc : 130.78s CPU 133.00s WALL ( 16525 calls) h_psi:vnl : 15.97s CPU 16.19s WALL ( 16525 calls) add_vuspsi : 8.08s CPU 7.99s WALL ( 16525 calls) General routines calbec : 7.87s CPU 8.15s WALL ( 16525 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 123.58s CPU 125.98s WALL ( 1190476 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.19s CPU 0.51s WALL ( 628 calls) Parallel routines fft_scatter : 38.40s CPU 40.11s WALL ( 1190499 calls) PWSCF : 4m28.13s CPU 4m43.13s WALL This run was terminated on: 18:20:29 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=