Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 4: 0 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: ./BaSi.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 44 40 11 994 858 137 Max 45 41 12 997 870 140 Sum 1605 1457 427 35865 31157 5019 bravais-lattice index = 14 lattice parameter (alat) = 12.0797 a.u. unit-cell volume = 791.3721 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 193.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.079687 celldm(2)= 1.000000 celldm(3)= 0.628726 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.700055 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.700055 0.714089 0.000000 ) a(3) = ( 0.000000 0.000000 0.628726 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.980346 -0.000000 ) b(2) = ( 0.000000 1.400385 -0.000000 ) b(3) = ( 0.000000 0.000000 1.590519 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Ba 10.00 137.32700 Ba( 1.00) Si 4.00 28.08550 Si( 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3143628 ) 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3143628 ) 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= 386 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025907 k( 2) = ( 0.0077397 0.0184261 -0.0000000), wk = 0.0025907 k( 3) = ( 0.0154794 0.0368522 -0.0000000), wk = 0.0025907 k( 4) = ( 0.0232191 0.0552784 -0.0000000), wk = 0.0025907 k( 5) = ( 0.0309588 0.0737045 -0.0000000), wk = 0.0025907 k( 6) = ( 0.0386985 0.0921306 -0.0000000), wk = 0.0025907 k( 7) = ( 0.0464381 0.1105567 -0.0000000), wk = 0.0025907 k( 8) = ( 0.0541778 0.1289828 -0.0000000), wk = 0.0025907 k( 9) = ( 0.0619175 0.1474089 -0.0000000), wk = 0.0025907 k( 10) = ( 0.0696572 0.1658351 -0.0000000), wk = 0.0025907 k( 11) = ( 0.0773969 0.1842612 -0.0000000), wk = 0.0025907 k( 12) = ( 0.0851366 0.2026873 -0.0000000), wk = 0.0025907 k( 13) = ( 0.0928763 0.2211134 -0.0000000), wk = 0.0025907 k( 14) = ( 0.1006160 0.2395396 -0.0000000), wk = 0.0025907 k( 15) = ( 0.1083556 0.2579657 -0.0000000), wk = 0.0025907 k( 16) = ( 0.1160953 0.2763918 -0.0000000), wk = 0.0025907 k( 17) = ( 0.1238350 0.2948179 -0.0000000), wk = 0.0025907 k( 18) = ( 0.1315747 0.3132440 -0.0000000), wk = 0.0025907 k( 19) = ( 0.1393144 0.3316702 -0.0000000), wk = 0.0025907 k( 20) = ( 0.1470541 0.3500963 -0.0000000), wk = 0.0025907 k( 21) = ( 0.1547938 0.3685224 -0.0000000), wk = 0.0025907 k( 22) = ( 0.1625335 0.3869485 -0.0000000), wk = 0.0025907 k( 23) = ( 0.1702732 0.4053746 -0.0000000), wk = 0.0025907 k( 24) = ( 0.1780129 0.4238008 -0.0000000), wk = 0.0025907 k( 25) = ( 0.1857525 0.4422269 -0.0000000), wk = 0.0025907 k( 26) = ( 0.1934922 0.4606530 -0.0000000), wk = 0.0025907 k( 27) = ( 0.2012319 0.4790791 -0.0000000), wk = 0.0025907 k( 28) = ( 0.2089716 0.4975052 -0.0000000), wk = 0.0025907 k( 29) = ( 0.2167113 0.5159313 -0.0000000), wk = 0.0025907 k( 30) = ( 0.2244510 0.5343575 -0.0000000), wk = 0.0025907 k( 31) = ( 0.2321907 0.5527836 -0.0000000), wk = 0.0025907 k( 32) = ( 0.2399304 0.5712097 -0.0000000), wk = 0.0025907 k( 33) = ( 0.2476701 0.5896358 -0.0000000), wk = 0.0025907 k( 34) = ( 0.2554097 0.6080620 -0.0000000), wk = 0.0025907 k( 35) = ( 0.2631494 0.6264881 -0.0000000), wk = 0.0025907 k( 36) = ( 0.2708891 0.6449142 -0.0000000), wk = 0.0025907 k( 37) = ( 0.2786288 0.6633403 -0.0000000), wk = 0.0025907 k( 38) = ( 0.2863685 0.6817664 -0.0000000), wk = 0.0025907 k( 39) = ( 0.2941082 0.7001926 -0.0000000), wk = 0.0025907 k( 40) = ( 0.2941082 0.7001926 -0.0000000), wk = 0.0025907 k( 41) = ( 0.2745010 0.7001926 -0.0000000), wk = 0.0025907 k( 42) = ( 0.2548938 0.7001926 -0.0000000), wk = 0.0025907 k( 43) = ( 0.2352866 0.7001926 -0.0000000), wk = 0.0025907 k( 44) = ( 0.2156793 0.7001925 -0.0000000), wk = 0.0025907 k( 45) = ( 0.1960721 0.7001926 -0.0000000), wk = 0.0025907 k( 46) = ( 0.1764649 0.7001926 -0.0000000), wk = 0.0025907 k( 47) = ( 0.1568577 0.7001925 -0.0000000), wk = 0.0025907 k( 48) = ( 0.1372505 0.7001925 -0.0000000), wk = 0.0025907 k( 49) = ( 0.1176433 0.7001926 -0.0000000), wk = 0.0025907 k( 50) = ( 0.0980361 0.7001926 -0.0000000), wk = 0.0025907 k( 51) = ( 0.0784288 0.7001925 -0.0000000), wk = 0.0025907 k( 52) = ( 0.0588216 0.7001925 -0.0000000), wk = 0.0025907 k( 53) = ( 0.0392144 0.7001926 -0.0000000), wk = 0.0025907 k( 54) = ( 0.0196072 0.7001925 -0.0000000), wk = 0.0025907 k( 55) = ( 0.0000000 0.7001925 -0.0000000), wk = 0.0025907 k( 56) = ( 0.0000000 0.7001925 -0.0000000), wk = 0.0025907 k( 57) = ( 0.0000000 0.7001925 0.0198815), wk = 0.0025907 k( 58) = ( 0.0000000 0.7001925 0.0397630), wk = 0.0025907 k( 59) = ( 0.0000000 0.7001925 0.0596445), wk = 0.0025907 k( 60) = ( 0.0000000 0.7001925 0.0795259), wk = 0.0025907 k( 61) = ( 0.0000000 0.7001925 0.0994074), wk = 0.0025907 k( 62) = ( 0.0000000 0.7001925 0.1192889), wk = 0.0025907 k( 63) = ( 0.0000000 0.7001925 0.1391704), wk = 0.0025907 k( 64) = ( 0.0000000 0.7001925 0.1590519), wk = 0.0025907 k( 65) = ( 0.0000000 0.7001925 0.1789334), wk = 0.0025907 k( 66) = ( 0.0000000 0.7001925 0.1988149), wk = 0.0025907 k( 67) = ( 0.0000000 0.7001925 0.2186964), wk = 0.0025907 k( 68) = ( 0.0000000 0.7001925 0.2385778), wk = 0.0025907 k( 69) = ( 0.0000000 0.7001925 0.2584593), wk = 0.0025907 k( 70) = ( 0.0000000 0.7001925 0.2783408), wk = 0.0025907 k( 71) = ( 0.0000000 0.7001925 0.2982223), wk = 0.0025907 k( 72) = ( 0.0000000 0.7001925 0.3181038), wk = 0.0025907 k( 73) = ( 0.0000000 0.7001925 0.3379853), wk = 0.0025907 k( 74) = ( 0.0000000 0.7001925 0.3578668), wk = 0.0025907 k( 75) = ( 0.0000000 0.7001925 0.3777482), wk = 0.0025907 k( 76) = ( 0.0000000 0.7001925 0.3976297), wk = 0.0025907 k( 77) = ( 0.0000000 0.7001925 0.4175112), wk = 0.0025907 k( 78) = ( 0.0000000 0.7001925 0.4373927), wk = 0.0025907 k( 79) = ( 0.0000000 0.7001925 0.4572742), wk = 0.0025907 k( 80) = ( 0.0000000 0.7001925 0.4771557), wk = 0.0025907 k( 81) = ( 0.0000000 0.7001925 0.4970372), wk = 0.0025907 k( 82) = ( 0.0000000 0.7001925 0.5169187), wk = 0.0025907 k( 83) = ( 0.0000000 0.7001925 0.5368001), wk = 0.0025907 k( 84) = ( 0.0000000 0.7001925 0.5566816), wk = 0.0025907 k( 85) = ( 0.0000000 0.7001925 0.5765631), wk = 0.0025907 k( 86) = ( 0.0000000 0.7001925 0.5964446), wk = 0.0025907 k( 87) = ( 0.0000000 0.7001925 0.6163261), wk = 0.0025907 k( 88) = ( 0.0000000 0.7001925 0.6362076), wk = 0.0025907 k( 89) = ( 0.0000000 0.7001925 0.6560891), wk = 0.0025907 k( 90) = ( 0.0000000 0.7001925 0.6759705), wk = 0.0025907 k( 91) = ( 0.0000000 0.7001925 0.6958520), wk = 0.0025907 k( 92) = ( 0.0000000 0.7001925 0.7157335), wk = 0.0025907 k( 93) = ( 0.0000000 0.7001925 0.7356150), wk = 0.0025907 k( 94) = ( 0.0000000 0.7001925 0.7554965), wk = 0.0025907 k( 95) = ( 0.0000000 0.7001925 0.7753780), wk = 0.0025907 k( 96) = ( 0.0000000 0.7001925 0.7952595), wk = 0.0025907 k( 97) = ( 0.0000000 0.7001925 0.7952595), wk = 0.0025907 k( 98) = ( 0.0196072 0.7001925 0.7952595), wk = 0.0025907 k( 99) = ( 0.0392144 0.7001926 0.7952595), wk = 0.0025907 k( 100) = ( 0.0588216 0.7001925 0.7952595), wk = 0.0025907 k( 101) = ( 0.0784288 0.7001925 0.7952595), wk = 0.0025907 k( 102) = ( 0.0980361 0.7001926 0.7952595), wk = 0.0025907 k( 103) = ( 0.1176433 0.7001926 0.7952595), wk = 0.0025907 k( 104) = ( 0.1372505 0.7001925 0.7952595), wk = 0.0025907 k( 105) = ( 0.1568577 0.7001925 0.7952595), wk = 0.0025907 k( 106) = ( 0.1764649 0.7001926 0.7952595), wk = 0.0025907 k( 107) = ( 0.1960721 0.7001926 0.7952595), wk = 0.0025907 k( 108) = ( 0.2156793 0.7001925 0.7952595), wk = 0.0025907 k( 109) = ( 0.2352866 0.7001926 0.7952595), wk = 0.0025907 k( 110) = ( 0.2548938 0.7001926 0.7952595), wk = 0.0025907 k( 111) = ( 0.2745010 0.7001926 0.7952595), wk = 0.0025907 k( 112) = ( 0.2941082 0.7001926 0.7952595), wk = 0.0025907 k( 113) = ( 0.2941082 0.7001926 0.7952595), wk = 0.0025907 k( 114) = ( 0.2863685 0.6817664 0.7952595), wk = 0.0025907 k( 115) = ( 0.2786288 0.6633403 0.7952595), wk = 0.0025907 k( 116) = ( 0.2708891 0.6449142 0.7952595), wk = 0.0025907 k( 117) = ( 0.2631494 0.6264881 0.7952595), wk = 0.0025907 k( 118) = ( 0.2554097 0.6080620 0.7952595), wk = 0.0025907 k( 119) = ( 0.2476701 0.5896358 0.7952595), wk = 0.0025907 k( 120) = ( 0.2399304 0.5712097 0.7952595), wk = 0.0025907 k( 121) = ( 0.2321907 0.5527836 0.7952595), wk = 0.0025907 k( 122) = ( 0.2244510 0.5343575 0.7952595), wk = 0.0025907 k( 123) = ( 0.2167113 0.5159313 0.7952595), wk = 0.0025907 k( 124) = ( 0.2089716 0.4975052 0.7952595), wk = 0.0025907 k( 125) = ( 0.2012319 0.4790791 0.7952595), wk = 0.0025907 k( 126) = ( 0.1934922 0.4606530 0.7952595), wk = 0.0025907 k( 127) = ( 0.1857525 0.4422269 0.7952595), wk = 0.0025907 k( 128) = ( 0.1780129 0.4238008 0.7952595), wk = 0.0025907 k( 129) = ( 0.1702732 0.4053746 0.7952595), wk = 0.0025907 k( 130) = ( 0.1625335 0.3869485 0.7952595), wk = 0.0025907 k( 131) = ( 0.1547938 0.3685224 0.7952595), wk = 0.0025907 k( 132) = ( 0.1470541 0.3500963 0.7952595), wk = 0.0025907 k( 133) = ( 0.1393144 0.3316702 0.7952595), wk = 0.0025907 k( 134) = ( 0.1315747 0.3132440 0.7952595), wk = 0.0025907 k( 135) = ( 0.1238350 0.2948179 0.7952595), wk = 0.0025907 k( 136) = ( 0.1160953 0.2763918 0.7952595), wk = 0.0025907 k( 137) = ( 0.1083556 0.2579657 0.7952595), wk = 0.0025907 k( 138) = ( 0.1006160 0.2395396 0.7952595), wk = 0.0025907 k( 139) = ( 0.0928763 0.2211134 0.7952595), wk = 0.0025907 k( 140) = ( 0.0851366 0.2026873 0.7952595), wk = 0.0025907 k( 141) = ( 0.0773969 0.1842612 0.7952595), wk = 0.0025907 k( 142) = ( 0.0696572 0.1658351 0.7952595), wk = 0.0025907 k( 143) = ( 0.0619175 0.1474089 0.7952595), wk = 0.0025907 k( 144) = ( 0.0541778 0.1289828 0.7952595), wk = 0.0025907 k( 145) = ( 0.0464381 0.1105567 0.7952595), wk = 0.0025907 k( 146) = ( 0.0386985 0.0921306 0.7952595), wk = 0.0025907 k( 147) = ( 0.0309588 0.0737045 0.7952595), wk = 0.0025907 k( 148) = ( 0.0232191 0.0552784 0.7952595), wk = 0.0025907 k( 149) = ( 0.0154794 0.0368522 0.7952595), wk = 0.0025907 k( 150) = ( 0.0077397 0.0184261 0.7952595), wk = 0.0025907 k( 151) = ( 0.0000000 0.0000000 0.7952595), wk = 0.0025907 k( 152) = ( 0.0000000 0.0000000 0.7952595), wk = 0.0025907 k( 153) = ( 0.0000000 0.0000000 0.7753780), wk = 0.0025907 k( 154) = ( 0.0000000 0.0000000 0.7554965), wk = 0.0025907 k( 155) = ( 0.0000000 0.0000000 0.7356150), wk = 0.0025907 k( 156) = ( 0.0000000 0.0000000 0.7157335), wk = 0.0025907 k( 157) = ( 0.0000000 0.0000000 0.6958520), wk = 0.0025907 k( 158) = ( 0.0000000 0.0000000 0.6759705), wk = 0.0025907 k( 159) = ( 0.0000000 0.0000000 0.6560891), wk = 0.0025907 k( 160) = ( 0.0000000 0.0000000 0.6362076), wk = 0.0025907 k( 161) = ( 0.0000000 0.0000000 0.6163261), wk = 0.0025907 k( 162) = ( 0.0000000 0.0000000 0.5964446), wk = 0.0025907 k( 163) = ( 0.0000000 0.0000000 0.5765631), wk = 0.0025907 k( 164) = ( 0.0000000 0.0000000 0.5566816), wk = 0.0025907 k( 165) = ( 0.0000000 0.0000000 0.5368001), wk = 0.0025907 k( 166) = ( 0.0000000 0.0000000 0.5169187), wk = 0.0025907 k( 167) = ( 0.0000000 0.0000000 0.4970372), wk = 0.0025907 k( 168) = ( 0.0000000 0.0000000 0.4771557), wk = 0.0025907 k( 169) = ( 0.0000000 0.0000000 0.4572742), wk = 0.0025907 k( 170) = ( 0.0000000 0.0000000 0.4373927), wk = 0.0025907 k( 171) = ( 0.0000000 0.0000000 0.4175112), wk = 0.0025907 k( 172) = ( 0.0000000 0.0000000 0.3976297), wk = 0.0025907 k( 173) = ( 0.0000000 0.0000000 0.3777482), wk = 0.0025907 k( 174) = ( 0.0000000 0.0000000 0.3578668), wk = 0.0025907 k( 175) = ( 0.0000000 0.0000000 0.3379853), wk = 0.0025907 k( 176) = ( 0.0000000 0.0000000 0.3181038), wk = 0.0025907 k( 177) = ( 0.0000000 0.0000000 0.2982223), wk = 0.0025907 k( 178) = ( 0.0000000 0.0000000 0.2783408), wk = 0.0025907 k( 179) = ( 0.0000000 0.0000000 0.2584593), wk = 0.0025907 k( 180) = ( 0.0000000 0.0000000 0.2385778), wk = 0.0025907 k( 181) = ( 0.0000000 0.0000000 0.2186964), wk = 0.0025907 k( 182) = ( 0.0000000 0.0000000 0.1988149), wk = 0.0025907 k( 183) = ( 0.0000000 0.0000000 0.1789334), wk = 0.0025907 k( 184) = ( 0.0000000 0.0000000 0.1590519), wk = 0.0025907 k( 185) = ( 0.0000000 0.0000000 0.1391704), wk = 0.0025907 k( 186) = ( 0.0000000 0.0000000 0.1192889), wk = 0.0025907 k( 187) = ( 0.0000000 0.0000000 0.0994074), wk = 0.0025907 k( 188) = ( 0.0000000 0.0000000 0.0795259), wk = 0.0025907 k( 189) = ( 0.0000000 0.0000000 0.0596445), wk = 0.0025907 k( 190) = ( 0.0000000 0.0000000 0.0397630), wk = 0.0025907 k( 191) = ( 0.0000000 0.0000000 0.0198815), wk = 0.0025907 k( 192) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025907 k( 193) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025907 k( 194) = ( -0.0185185 0.0077785 -0.0000000), wk = 0.0025907 k( 195) = ( -0.0370370 0.0155570 -0.0000000), wk = 0.0025907 k( 196) = ( -0.0555556 0.0233355 -0.0000000), wk = 0.0025907 k( 197) = ( -0.0740741 0.0311140 -0.0000000), wk = 0.0025907 k( 198) = ( -0.0925926 0.0388925 -0.0000000), wk = 0.0025907 k( 199) = ( -0.1111111 0.0466710 -0.0000000), wk = 0.0025907 k( 200) = ( -0.1296296 0.0544495 -0.0000000), wk = 0.0025907 k( 201) = ( -0.1481482 0.0622280 -0.0000000), wk = 0.0025907 k( 202) = ( -0.1666667 0.0700065 -0.0000000), wk = 0.0025907 k( 203) = ( -0.1851852 0.0777850 -0.0000000), wk = 0.0025907 k( 204) = ( -0.2037037 0.0855635 -0.0000000), wk = 0.0025907 k( 205) = ( -0.2222222 0.0933420 -0.0000000), wk = 0.0025907 k( 206) = ( -0.2407407 0.1011205 -0.0000000), wk = 0.0025907 k( 207) = ( -0.2592593 0.1088990 -0.0000000), wk = 0.0025907 k( 208) = ( -0.2777778 0.1166775 -0.0000000), wk = 0.0025907 k( 209) = ( -0.2962963 0.1244560 -0.0000000), wk = 0.0025907 k( 210) = ( -0.3148148 0.1322345 -0.0000000), wk = 0.0025907 k( 211) = ( -0.3333333 0.1400130 -0.0000000), wk = 0.0025907 k( 212) = ( -0.3518519 0.1477915 -0.0000000), wk = 0.0025907 k( 213) = ( -0.3703704 0.1555700 -0.0000000), wk = 0.0025907 k( 214) = ( -0.3888889 0.1633485 -0.0000000), wk = 0.0025907 k( 215) = ( -0.4074074 0.1711270 -0.0000000), wk = 0.0025907 k( 216) = ( -0.4259259 0.1789055 -0.0000000), wk = 0.0025907 k( 217) = ( -0.4444444 0.1866840 -0.0000000), wk = 0.0025907 k( 218) = ( -0.4629630 0.1944625 -0.0000000), wk = 0.0025907 k( 219) = ( -0.4814815 0.2022410 -0.0000000), wk = 0.0025907 k( 220) = ( -0.5000000 0.2100195 -0.0000000), wk = 0.0025907 k( 221) = ( -0.5000000 0.2100195 -0.0000000), wk = 0.0025907 k( 222) = ( -0.4923744 0.2281741 -0.0000000), wk = 0.0025907 k( 223) = ( -0.4847488 0.2463286 -0.0000000), wk = 0.0025907 k( 224) = ( -0.4771231 0.2644832 -0.0000000), wk = 0.0025907 k( 225) = ( -0.4694975 0.2826377 -0.0000000), wk = 0.0025907 k( 226) = ( -0.4618719 0.3007923 -0.0000000), wk = 0.0025907 k( 227) = ( -0.4542463 0.3189468 -0.0000000), wk = 0.0025907 k( 228) = ( -0.4466206 0.3371014 -0.0000000), wk = 0.0025907 k( 229) = ( -0.4389950 0.3552560 -0.0000000), wk = 0.0025907 k( 230) = ( -0.4313694 0.3734105 -0.0000000), wk = 0.0025907 k( 231) = ( -0.4237438 0.3915651 -0.0000000), wk = 0.0025907 k( 232) = ( -0.4161182 0.4097196 -0.0000000), wk = 0.0025907 k( 233) = ( -0.4084925 0.4278742 -0.0000000), wk = 0.0025907 k( 234) = ( -0.4008669 0.4460287 -0.0000000), wk = 0.0025907 k( 235) = ( -0.3932413 0.4641833 -0.0000000), wk = 0.0025907 k( 236) = ( -0.3856157 0.4823379 -0.0000000), wk = 0.0025907 k( 237) = ( -0.3779900 0.5004924 -0.0000000), wk = 0.0025907 k( 238) = ( -0.3703644 0.5186470 -0.0000000), wk = 0.0025907 k( 239) = ( -0.3627388 0.5368015 -0.0000000), wk = 0.0025907 k( 240) = ( -0.3551132 0.5549561 -0.0000000), wk = 0.0025907 k( 241) = ( -0.3474875 0.5731107 -0.0000000), wk = 0.0025907 k( 242) = ( -0.3398619 0.5912652 -0.0000000), wk = 0.0025907 k( 243) = ( -0.3322363 0.6094198 -0.0000000), wk = 0.0025907 k( 244) = ( -0.3246107 0.6275743 -0.0000000), wk = 0.0025907 k( 245) = ( -0.3169851 0.6457289 -0.0000000), wk = 0.0025907 k( 246) = ( -0.3093594 0.6638834 -0.0000000), wk = 0.0025907 k( 247) = ( -0.3017338 0.6820380 -0.0000000), wk = 0.0025907 k( 248) = ( -0.2941082 0.7001925 -0.0000000), wk = 0.0025907 k( 249) = ( -0.2941082 0.7001925 -0.0000000), wk = 0.0025907 k( 250) = ( -0.2941082 0.7001925 0.0198815), wk = 0.0025907 k( 251) = ( -0.2941082 0.7001925 0.0397630), wk = 0.0025907 k( 252) = ( -0.2941082 0.7001925 0.0596445), wk = 0.0025907 k( 253) = ( -0.2941082 0.7001925 0.0795259), wk = 0.0025907 k( 254) = ( -0.2941082 0.7001925 0.0994074), wk = 0.0025907 k( 255) = ( -0.2941082 0.7001925 0.1192889), wk = 0.0025907 k( 256) = ( -0.2941082 0.7001925 0.1391704), wk = 0.0025907 k( 257) = ( -0.2941082 0.7001925 0.1590519), wk = 0.0025907 k( 258) = ( -0.2941082 0.7001925 0.1789334), wk = 0.0025907 k( 259) = ( -0.2941082 0.7001925 0.1988149), wk = 0.0025907 k( 260) = ( -0.2941082 0.7001925 0.2186964), wk = 0.0025907 k( 261) = ( -0.2941082 0.7001925 0.2385778), wk = 0.0025907 k( 262) = ( -0.2941082 0.7001925 0.2584593), wk = 0.0025907 k( 263) = ( -0.2941082 0.7001925 0.2783408), wk = 0.0025907 k( 264) = ( -0.2941082 0.7001925 0.2982223), wk = 0.0025907 k( 265) = ( -0.2941082 0.7001925 0.3181038), wk = 0.0025907 k( 266) = ( -0.2941082 0.7001925 0.3379853), wk = 0.0025907 k( 267) = ( -0.2941082 0.7001925 0.3578668), wk = 0.0025907 k( 268) = ( -0.2941082 0.7001925 0.3777482), wk = 0.0025907 k( 269) = ( -0.2941082 0.7001925 0.3976297), wk = 0.0025907 k( 270) = ( -0.2941082 0.7001925 0.4175112), wk = 0.0025907 k( 271) = ( -0.2941082 0.7001925 0.4373927), wk = 0.0025907 k( 272) = ( -0.2941082 0.7001925 0.4572742), wk = 0.0025907 k( 273) = ( -0.2941082 0.7001925 0.4771557), wk = 0.0025907 k( 274) = ( -0.2941082 0.7001925 0.4970372), wk = 0.0025907 k( 275) = ( -0.2941082 0.7001925 0.5169187), wk = 0.0025907 k( 276) = ( -0.2941082 0.7001925 0.5368001), wk = 0.0025907 k( 277) = ( -0.2941082 0.7001925 0.5566816), wk = 0.0025907 k( 278) = ( -0.2941082 0.7001925 0.5765631), wk = 0.0025907 k( 279) = ( -0.2941082 0.7001925 0.5964446), wk = 0.0025907 k( 280) = ( -0.2941082 0.7001925 0.6163261), wk = 0.0025907 k( 281) = ( -0.2941082 0.7001925 0.6362076), wk = 0.0025907 k( 282) = ( -0.2941082 0.7001925 0.6560891), wk = 0.0025907 k( 283) = ( -0.2941082 0.7001925 0.6759705), wk = 0.0025907 k( 284) = ( -0.2941082 0.7001925 0.6958520), wk = 0.0025907 k( 285) = ( -0.2941082 0.7001925 0.7157335), wk = 0.0025907 k( 286) = ( -0.2941082 0.7001925 0.7356150), wk = 0.0025907 k( 287) = ( -0.2941082 0.7001925 0.7554965), wk = 0.0025907 k( 288) = ( -0.2941082 0.7001925 0.7753780), wk = 0.0025907 k( 289) = ( -0.2941082 0.7001925 0.7952595), wk = 0.0025907 k( 290) = ( -0.2941082 0.7001925 0.7952595), wk = 0.0025907 k( 291) = ( -0.3017338 0.6820380 0.7952595), wk = 0.0025907 k( 292) = ( -0.3093594 0.6638834 0.7952595), wk = 0.0025907 k( 293) = ( -0.3169851 0.6457289 0.7952595), wk = 0.0025907 k( 294) = ( -0.3246107 0.6275743 0.7952595), wk = 0.0025907 k( 295) = ( -0.3322363 0.6094198 0.7952595), wk = 0.0025907 k( 296) = ( -0.3398619 0.5912652 0.7952595), wk = 0.0025907 k( 297) = ( -0.3474875 0.5731107 0.7952595), wk = 0.0025907 k( 298) = ( -0.3551132 0.5549561 0.7952595), wk = 0.0025907 k( 299) = ( -0.3627388 0.5368015 0.7952595), wk = 0.0025907 k( 300) = ( -0.3703644 0.5186470 0.7952595), wk = 0.0025907 k( 301) = ( -0.3779900 0.5004924 0.7952595), wk = 0.0025907 k( 302) = ( -0.3856157 0.4823379 0.7952595), wk = 0.0025907 k( 303) = ( -0.3932413 0.4641833 0.7952595), wk = 0.0025907 k( 304) = ( -0.4008669 0.4460287 0.7952595), wk = 0.0025907 k( 305) = ( -0.4084925 0.4278742 0.7952595), wk = 0.0025907 k( 306) = ( -0.4161182 0.4097196 0.7952595), wk = 0.0025907 k( 307) = ( -0.4237438 0.3915651 0.7952595), wk = 0.0025907 k( 308) = ( -0.4313694 0.3734105 0.7952595), wk = 0.0025907 k( 309) = ( -0.4389950 0.3552560 0.7952595), wk = 0.0025907 k( 310) = ( -0.4466206 0.3371014 0.7952595), wk = 0.0025907 k( 311) = ( -0.4542463 0.3189468 0.7952595), wk = 0.0025907 k( 312) = ( -0.4618719 0.3007923 0.7952595), wk = 0.0025907 k( 313) = ( -0.4694975 0.2826377 0.7952595), wk = 0.0025907 k( 314) = ( -0.4771231 0.2644832 0.7952595), wk = 0.0025907 k( 315) = ( -0.4847488 0.2463286 0.7952595), wk = 0.0025907 k( 316) = ( -0.4923744 0.2281741 0.7952595), wk = 0.0025907 k( 317) = ( -0.5000000 0.2100195 0.7952595), wk = 0.0025907 k( 318) = ( -0.5000000 0.2100195 0.7952595), wk = 0.0025907 k( 319) = ( -0.5000000 0.2100195 0.7753780), wk = 0.0025907 k( 320) = ( -0.5000000 0.2100195 0.7554965), wk = 0.0025907 k( 321) = ( -0.5000000 0.2100195 0.7356150), wk = 0.0025907 k( 322) = ( -0.5000000 0.2100195 0.7157335), wk = 0.0025907 k( 323) = ( -0.5000000 0.2100195 0.6958520), wk = 0.0025907 k( 324) = ( -0.5000000 0.2100195 0.6759705), wk = 0.0025907 k( 325) = ( -0.5000000 0.2100195 0.6560891), wk = 0.0025907 k( 326) = ( -0.5000000 0.2100195 0.6362076), wk = 0.0025907 k( 327) = ( -0.5000000 0.2100195 0.6163261), wk = 0.0025907 k( 328) = ( -0.5000000 0.2100195 0.5964446), wk = 0.0025907 k( 329) = ( -0.5000000 0.2100195 0.5765631), wk = 0.0025907 k( 330) = ( -0.5000000 0.2100195 0.5566816), wk = 0.0025907 k( 331) = ( -0.5000000 0.2100195 0.5368001), wk = 0.0025907 k( 332) = ( -0.5000000 0.2100195 0.5169187), wk = 0.0025907 k( 333) = ( -0.5000000 0.2100195 0.4970372), wk = 0.0025907 k( 334) = ( -0.5000000 0.2100195 0.4771557), wk = 0.0025907 k( 335) = ( -0.5000000 0.2100195 0.4572742), wk = 0.0025907 k( 336) = ( -0.5000000 0.2100195 0.4373927), wk = 0.0025907 k( 337) = ( -0.5000000 0.2100195 0.4175112), wk = 0.0025907 k( 338) = ( -0.5000000 0.2100195 0.3976297), wk = 0.0025907 k( 339) = ( -0.5000000 0.2100195 0.3777482), wk = 0.0025907 k( 340) = ( -0.5000000 0.2100195 0.3578668), wk = 0.0025907 k( 341) = ( -0.5000000 0.2100195 0.3379853), wk = 0.0025907 k( 342) = ( -0.5000000 0.2100195 0.3181038), wk = 0.0025907 k( 343) = ( -0.5000000 0.2100195 0.2982223), wk = 0.0025907 k( 344) = ( -0.5000000 0.2100195 0.2783408), wk = 0.0025907 k( 345) = ( -0.5000000 0.2100195 0.2584593), wk = 0.0025907 k( 346) = ( -0.5000000 0.2100195 0.2385778), wk = 0.0025907 k( 347) = ( -0.5000000 0.2100195 0.2186964), wk = 0.0025907 k( 348) = ( -0.5000000 0.2100195 0.1988149), wk = 0.0025907 k( 349) = ( -0.5000000 0.2100195 0.1789334), wk = 0.0025907 k( 350) = ( -0.5000000 0.2100195 0.1590519), wk = 0.0025907 k( 351) = ( -0.5000000 0.2100195 0.1391704), wk = 0.0025907 k( 352) = ( -0.5000000 0.2100195 0.1192889), wk = 0.0025907 k( 353) = ( -0.5000000 0.2100195 0.0994074), wk = 0.0025907 k( 354) = ( -0.5000000 0.2100195 0.0795259), wk = 0.0025907 k( 355) = ( -0.5000000 0.2100195 0.0596445), wk = 0.0025907 k( 356) = ( -0.5000000 0.2100195 0.0397630), wk = 0.0025907 k( 357) = ( -0.5000000 0.2100195 0.0198815), wk = 0.0025907 k( 358) = ( -0.5000000 0.2100195 -0.0000000), wk = 0.0025907 k( 359) = ( 0.0000000 0.0000000 0.7952595), wk = 0.0025907 k( 360) = ( -0.0185185 0.0077785 0.7952595), wk = 0.0025907 k( 361) = ( -0.0370370 0.0155570 0.7952595), wk = 0.0025907 k( 362) = ( -0.0555556 0.0233355 0.7952595), wk = 0.0025907 k( 363) = ( -0.0740741 0.0311140 0.7952595), wk = 0.0025907 k( 364) = ( -0.0925926 0.0388925 0.7952595), wk = 0.0025907 k( 365) = ( -0.1111111 0.0466710 0.7952595), wk = 0.0025907 k( 366) = ( -0.1296296 0.0544495 0.7952595), wk = 0.0025907 k( 367) = ( -0.1481482 0.0622280 0.7952595), wk = 0.0025907 k( 368) = ( -0.1666667 0.0700065 0.7952595), wk = 0.0025907 k( 369) = ( -0.1851852 0.0777850 0.7952595), wk = 0.0025907 k( 370) = ( -0.2037037 0.0855635 0.7952595), wk = 0.0025907 k( 371) = ( -0.2222222 0.0933420 0.7952595), wk = 0.0025907 k( 372) = ( -0.2407407 0.1011205 0.7952595), wk = 0.0025907 k( 373) = ( -0.2592593 0.1088990 0.7952595), wk = 0.0025907 k( 374) = ( -0.2777778 0.1166775 0.7952595), wk = 0.0025907 k( 375) = ( -0.2962963 0.1244560 0.7952595), wk = 0.0025907 k( 376) = ( -0.3148148 0.1322345 0.7952595), wk = 0.0025907 k( 377) = ( -0.3333333 0.1400130 0.7952595), wk = 0.0025907 k( 378) = ( -0.3518519 0.1477915 0.7952595), wk = 0.0025907 k( 379) = ( -0.3703704 0.1555700 0.7952595), wk = 0.0025907 k( 380) = ( -0.3888889 0.1633485 0.7952595), wk = 0.0025907 k( 381) = ( -0.4074074 0.1711270 0.7952595), wk = 0.0025907 k( 382) = ( -0.4259259 0.1789055 0.7952595), wk = 0.0025907 k( 383) = ( -0.4444444 0.1866840 0.7952595), wk = 0.0025907 k( 384) = ( -0.4629630 0.1944625 0.7952595), wk = 0.0025907 k( 385) = ( -0.4814815 0.2022410 0.7952595), wk = 0.0025907 k( 386) = ( -0.5000000 0.2100195 0.7952595), wk = 0.0025907 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025907 k( 2) = ( 0.0077397 0.0077397 -0.0000000), wk = 0.0025907 k( 3) = ( 0.0154794 0.0154794 -0.0000000), wk = 0.0025907 k( 4) = ( 0.0232191 0.0232191 -0.0000000), wk = 0.0025907 k( 5) = ( 0.0309588 0.0309588 -0.0000000), wk = 0.0025907 k( 6) = ( 0.0386985 0.0386985 0.0000000), wk = 0.0025907 k( 7) = ( 0.0464381 0.0464381 -0.0000000), wk = 0.0025907 k( 8) = ( 0.0541778 0.0541778 -0.0000000), wk = 0.0025907 k( 9) = ( 0.0619175 0.0619175 -0.0000000), wk = 0.0025907 k( 10) = ( 0.0696572 0.0696572 -0.0000000), wk = 0.0025907 k( 11) = ( 0.0773969 0.0773969 -0.0000000), wk = 0.0025907 k( 12) = ( 0.0851366 0.0851366 0.0000000), wk = 0.0025907 k( 13) = ( 0.0928763 0.0928763 -0.0000000), wk = 0.0025907 k( 14) = ( 0.1006160 0.1006160 0.0000000), wk = 0.0025907 k( 15) = ( 0.1083556 0.1083556 -0.0000000), wk = 0.0025907 k( 16) = ( 0.1160953 0.1160953 -0.0000000), wk = 0.0025907 k( 17) = ( 0.1238350 0.1238350 -0.0000000), wk = 0.0025907 k( 18) = ( 0.1315747 0.1315747 -0.0000000), wk = 0.0025907 k( 19) = ( 0.1393144 0.1393144 0.0000000), wk = 0.0025907 k( 20) = ( 0.1470541 0.1470541 -0.0000000), wk = 0.0025907 k( 21) = ( 0.1547938 0.1547938 -0.0000000), wk = 0.0025907 k( 22) = ( 0.1625335 0.1625335 -0.0000000), wk = 0.0025907 k( 23) = ( 0.1702732 0.1702732 -0.0000000), wk = 0.0025907 k( 24) = ( 0.1780129 0.1780129 -0.0000000), wk = 0.0025907 k( 25) = ( 0.1857525 0.1857525 -0.0000000), wk = 0.0025907 k( 26) = ( 0.1934922 0.1934922 -0.0000000), wk = 0.0025907 k( 27) = ( 0.2012319 0.2012319 0.0000000), wk = 0.0025907 k( 28) = ( 0.2089716 0.2089716 -0.0000000), wk = 0.0025907 k( 29) = ( 0.2167113 0.2167113 -0.0000000), wk = 0.0025907 k( 30) = ( 0.2244510 0.2244510 -0.0000000), wk = 0.0025907 k( 31) = ( 0.2321907 0.2321907 -0.0000000), wk = 0.0025907 k( 32) = ( 0.2399304 0.2399304 -0.0000000), wk = 0.0025907 k( 33) = ( 0.2476701 0.2476701 -0.0000000), wk = 0.0025907 k( 34) = ( 0.2554097 0.2554097 0.0000000), wk = 0.0025907 k( 35) = ( 0.2631494 0.2631494 -0.0000000), wk = 0.0025907 k( 36) = ( 0.2708891 0.2708891 0.0000000), wk = 0.0025907 k( 37) = ( 0.2786288 0.2786288 0.0000000), wk = 0.0025907 k( 38) = ( 0.2863685 0.2863685 -0.0000000), wk = 0.0025907 k( 39) = ( 0.2941082 0.2941082 -0.0000000), wk = 0.0025907 k( 40) = ( 0.2941082 0.2941082 -0.0000000), wk = 0.0025907 k( 41) = ( 0.2745010 0.3078343 -0.0000000), wk = 0.0025907 k( 42) = ( 0.2548938 0.3215604 -0.0000000), wk = 0.0025907 k( 43) = ( 0.2352866 0.3352866 0.0000000), wk = 0.0025907 k( 44) = ( 0.2156793 0.3490127 -0.0000000), wk = 0.0025907 k( 45) = ( 0.1960721 0.3627388 -0.0000000), wk = 0.0025907 k( 46) = ( 0.1764649 0.3764649 -0.0000000), wk = 0.0025907 k( 47) = ( 0.1568577 0.3901910 -0.0000000), wk = 0.0025907 k( 48) = ( 0.1372505 0.4039172 -0.0000000), wk = 0.0025907 k( 49) = ( 0.1176433 0.4176433 -0.0000000), wk = 0.0025907 k( 50) = ( 0.0980361 0.4313694 -0.0000000), wk = 0.0025907 k( 51) = ( 0.0784288 0.4450955 0.0000000), wk = 0.0025907 k( 52) = ( 0.0588216 0.4588216 0.0000000), wk = 0.0025907 k( 53) = ( 0.0392144 0.4725478 -0.0000000), wk = 0.0025907 k( 54) = ( 0.0196072 0.4862739 -0.0000000), wk = 0.0025907 k( 55) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0025907 k( 56) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0025907 k( 57) = ( 0.0000000 0.5000000 0.0125000), wk = 0.0025907 k( 58) = ( 0.0000000 0.5000000 0.0250000), wk = 0.0025907 k( 59) = ( 0.0000000 0.5000000 0.0375000), wk = 0.0025907 k( 60) = ( 0.0000000 0.5000000 0.0500000), wk = 0.0025907 k( 61) = ( 0.0000000 0.5000000 0.0625000), wk = 0.0025907 k( 62) = ( 0.0000000 0.5000000 0.0750000), wk = 0.0025907 k( 63) = ( 0.0000000 0.5000000 0.0875000), wk = 0.0025907 k( 64) = ( 0.0000000 0.5000000 0.1000000), wk = 0.0025907 k( 65) = ( 0.0000000 0.5000000 0.1125000), wk = 0.0025907 k( 66) = ( 0.0000000 0.5000000 0.1250000), wk = 0.0025907 k( 67) = ( 0.0000000 0.5000000 0.1375000), wk = 0.0025907 k( 68) = ( 0.0000000 0.5000000 0.1500000), wk = 0.0025907 k( 69) = ( 0.0000000 0.5000000 0.1625000), wk = 0.0025907 k( 70) = ( 0.0000000 0.5000000 0.1750000), wk = 0.0025907 k( 71) = ( 0.0000000 0.5000000 0.1875000), wk = 0.0025907 k( 72) = ( 0.0000000 0.5000000 0.2000000), wk = 0.0025907 k( 73) = ( 0.0000000 0.5000000 0.2125000), wk = 0.0025907 k( 74) = ( 0.0000000 0.5000000 0.2250000), wk = 0.0025907 k( 75) = ( 0.0000000 0.5000000 0.2375000), wk = 0.0025907 k( 76) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0025907 k( 77) = ( 0.0000000 0.5000000 0.2625000), wk = 0.0025907 k( 78) = ( 0.0000000 0.5000000 0.2750000), wk = 0.0025907 k( 79) = ( 0.0000000 0.5000000 0.2875000), wk = 0.0025907 k( 80) = ( 0.0000000 0.5000000 0.3000000), wk = 0.0025907 k( 81) = ( 0.0000000 0.5000000 0.3125000), wk = 0.0025907 k( 82) = ( 0.0000000 0.5000000 0.3250000), wk = 0.0025907 k( 83) = ( 0.0000000 0.5000000 0.3375000), wk = 0.0025907 k( 84) = ( 0.0000000 0.5000000 0.3500000), wk = 0.0025907 k( 85) = ( 0.0000000 0.5000000 0.3625000), wk = 0.0025907 k( 86) = ( 0.0000000 0.5000000 0.3750000), wk = 0.0025907 k( 87) = ( 0.0000000 0.5000000 0.3875000), wk = 0.0025907 k( 88) = ( 0.0000000 0.5000000 0.4000000), wk = 0.0025907 k( 89) = ( 0.0000000 0.5000000 0.4125000), wk = 0.0025907 k( 90) = ( 0.0000000 0.5000000 0.4250000), wk = 0.0025907 k( 91) = ( 0.0000000 0.5000000 0.4375000), wk = 0.0025907 k( 92) = ( 0.0000000 0.5000000 0.4500000), wk = 0.0025907 k( 93) = ( 0.0000000 0.5000000 0.4625000), wk = 0.0025907 k( 94) = ( 0.0000000 0.5000000 0.4750000), wk = 0.0025907 k( 95) = ( 0.0000000 0.5000000 0.4875000), wk = 0.0025907 k( 96) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0025907 k( 97) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0025907 k( 98) = ( 0.0196072 0.4862739 0.5000000), wk = 0.0025907 k( 99) = ( 0.0392144 0.4725478 0.5000000), wk = 0.0025907 k( 100) = ( 0.0588216 0.4588216 0.5000000), wk = 0.0025907 k( 101) = ( 0.0784288 0.4450955 0.5000000), wk = 0.0025907 k( 102) = ( 0.0980361 0.4313694 0.5000000), wk = 0.0025907 k( 103) = ( 0.1176433 0.4176433 0.5000000), wk = 0.0025907 k( 104) = ( 0.1372505 0.4039172 0.5000000), wk = 0.0025907 k( 105) = ( 0.1568577 0.3901910 0.5000000), wk = 0.0025907 k( 106) = ( 0.1764649 0.3764649 0.5000000), wk = 0.0025907 k( 107) = ( 0.1960721 0.3627388 0.5000000), wk = 0.0025907 k( 108) = ( 0.2156793 0.3490127 0.5000000), wk = 0.0025907 k( 109) = ( 0.2352866 0.3352866 0.5000000), wk = 0.0025907 k( 110) = ( 0.2548938 0.3215604 0.5000000), wk = 0.0025907 k( 111) = ( 0.2745010 0.3078343 0.5000000), wk = 0.0025907 k( 112) = ( 0.2941082 0.2941082 0.5000000), wk = 0.0025907 k( 113) = ( 0.2941082 0.2941082 0.5000000), wk = 0.0025907 k( 114) = ( 0.2863685 0.2863685 0.5000000), wk = 0.0025907 k( 115) = ( 0.2786288 0.2786288 0.5000000), wk = 0.0025907 k( 116) = ( 0.2708891 0.2708891 0.5000000), wk = 0.0025907 k( 117) = ( 0.2631494 0.2631494 0.5000000), wk = 0.0025907 k( 118) = ( 0.2554097 0.2554097 0.5000000), wk = 0.0025907 k( 119) = ( 0.2476701 0.2476701 0.5000000), wk = 0.0025907 k( 120) = ( 0.2399304 0.2399304 0.5000000), wk = 0.0025907 k( 121) = ( 0.2321907 0.2321907 0.5000000), wk = 0.0025907 k( 122) = ( 0.2244510 0.2244510 0.5000000), wk = 0.0025907 k( 123) = ( 0.2167113 0.2167113 0.5000000), wk = 0.0025907 k( 124) = ( 0.2089716 0.2089716 0.5000000), wk = 0.0025907 k( 125) = ( 0.2012319 0.2012319 0.5000000), wk = 0.0025907 k( 126) = ( 0.1934922 0.1934922 0.5000000), wk = 0.0025907 k( 127) = ( 0.1857525 0.1857525 0.5000000), wk = 0.0025907 k( 128) = ( 0.1780129 0.1780129 0.5000000), wk = 0.0025907 k( 129) = ( 0.1702732 0.1702732 0.5000000), wk = 0.0025907 k( 130) = ( 0.1625335 0.1625335 0.5000000), wk = 0.0025907 k( 131) = ( 0.1547938 0.1547938 0.5000000), wk = 0.0025907 k( 132) = ( 0.1470541 0.1470541 0.5000000), wk = 0.0025907 k( 133) = ( 0.1393144 0.1393144 0.5000000), wk = 0.0025907 k( 134) = ( 0.1315747 0.1315747 0.5000000), wk = 0.0025907 k( 135) = ( 0.1238350 0.1238350 0.5000000), wk = 0.0025907 k( 136) = ( 0.1160953 0.1160953 0.5000000), wk = 0.0025907 k( 137) = ( 0.1083556 0.1083556 0.5000000), wk = 0.0025907 k( 138) = ( 0.1006160 0.1006160 0.5000000), wk = 0.0025907 k( 139) = ( 0.0928763 0.0928763 0.5000000), wk = 0.0025907 k( 140) = ( 0.0851366 0.0851366 0.5000000), wk = 0.0025907 k( 141) = ( 0.0773969 0.0773969 0.5000000), wk = 0.0025907 k( 142) = ( 0.0696572 0.0696572 0.5000000), wk = 0.0025907 k( 143) = ( 0.0619175 0.0619175 0.5000000), wk = 0.0025907 k( 144) = ( 0.0541778 0.0541778 0.5000000), wk = 0.0025907 k( 145) = ( 0.0464381 0.0464381 0.5000000), wk = 0.0025907 k( 146) = ( 0.0386985 0.0386985 0.5000000), wk = 0.0025907 k( 147) = ( 0.0309588 0.0309588 0.5000000), wk = 0.0025907 k( 148) = ( 0.0232191 0.0232191 0.5000000), wk = 0.0025907 k( 149) = ( 0.0154794 0.0154794 0.5000000), wk = 0.0025907 k( 150) = ( 0.0077397 0.0077397 0.5000000), wk = 0.0025907 k( 151) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025907 k( 152) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025907 k( 153) = ( 0.0000000 0.0000000 0.4875000), wk = 0.0025907 k( 154) = ( 0.0000000 0.0000000 0.4750000), wk = 0.0025907 k( 155) = ( 0.0000000 0.0000000 0.4625000), wk = 0.0025907 k( 156) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0025907 k( 157) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0025907 k( 158) = ( 0.0000000 0.0000000 0.4250000), wk = 0.0025907 k( 159) = ( 0.0000000 0.0000000 0.4125000), wk = 0.0025907 k( 160) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0025907 k( 161) = ( 0.0000000 0.0000000 0.3875000), wk = 0.0025907 k( 162) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0025907 k( 163) = ( 0.0000000 0.0000000 0.3625000), wk = 0.0025907 k( 164) = ( 0.0000000 0.0000000 0.3500000), wk = 0.0025907 k( 165) = ( 0.0000000 0.0000000 0.3375000), wk = 0.0025907 k( 166) = ( 0.0000000 0.0000000 0.3250000), wk = 0.0025907 k( 167) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0025907 k( 168) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0025907 k( 169) = ( 0.0000000 0.0000000 0.2875000), wk = 0.0025907 k( 170) = ( 0.0000000 0.0000000 0.2750000), wk = 0.0025907 k( 171) = ( 0.0000000 0.0000000 0.2625000), wk = 0.0025907 k( 172) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0025907 k( 173) = ( 0.0000000 0.0000000 0.2375000), wk = 0.0025907 k( 174) = ( 0.0000000 0.0000000 0.2250000), wk = 0.0025907 k( 175) = ( 0.0000000 0.0000000 0.2125000), wk = 0.0025907 k( 176) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0025907 k( 177) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0025907 k( 178) = ( 0.0000000 0.0000000 0.1750000), wk = 0.0025907 k( 179) = ( 0.0000000 0.0000000 0.1625000), wk = 0.0025907 k( 180) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0025907 k( 181) = ( 0.0000000 0.0000000 0.1375000), wk = 0.0025907 k( 182) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0025907 k( 183) = ( 0.0000000 0.0000000 0.1125000), wk = 0.0025907 k( 184) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0025907 k( 185) = ( 0.0000000 0.0000000 0.0875000), wk = 0.0025907 k( 186) = ( 0.0000000 0.0000000 0.0750000), wk = 0.0025907 k( 187) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0025907 k( 188) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0025907 k( 189) = ( 0.0000000 0.0000000 0.0375000), wk = 0.0025907 k( 190) = ( 0.0000000 0.0000000 0.0250000), wk = 0.0025907 k( 191) = ( 0.0000000 0.0000000 0.0125000), wk = 0.0025907 k( 192) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025907 k( 193) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025907 k( 194) = ( -0.0185185 0.0185185 0.0000000), wk = 0.0025907 k( 195) = ( -0.0370370 0.0370370 0.0000000), wk = 0.0025907 k( 196) = ( -0.0555556 0.0555556 0.0000000), wk = 0.0025907 k( 197) = ( -0.0740741 0.0740741 0.0000000), wk = 0.0025907 k( 198) = ( -0.0925926 0.0925926 -0.0000000), wk = 0.0025907 k( 199) = ( -0.1111111 0.1111111 0.0000000), wk = 0.0025907 k( 200) = ( -0.1296296 0.1296296 0.0000000), wk = 0.0025907 k( 201) = ( -0.1481482 0.1481482 0.0000000), wk = 0.0025907 k( 202) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0025907 k( 203) = ( -0.1851852 0.1851852 0.0000000), wk = 0.0025907 k( 204) = ( -0.2037037 0.2037037 0.0000000), wk = 0.0025907 k( 205) = ( -0.2222222 0.2222222 0.0000000), wk = 0.0025907 k( 206) = ( -0.2407407 0.2407407 0.0000000), wk = 0.0025907 k( 207) = ( -0.2592593 0.2592593 0.0000000), wk = 0.0025907 k( 208) = ( -0.2777778 0.2777778 0.0000000), wk = 0.0025907 k( 209) = ( -0.2962963 0.2962963 0.0000000), wk = 0.0025907 k( 210) = ( -0.3148148 0.3148148 0.0000000), wk = 0.0025907 k( 211) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0025907 k( 212) = ( -0.3518519 0.3518519 0.0000000), wk = 0.0025907 k( 213) = ( -0.3703704 0.3703704 0.0000000), wk = 0.0025907 k( 214) = ( -0.3888889 0.3888889 0.0000000), wk = 0.0025907 k( 215) = ( -0.4074074 0.4074074 0.0000000), wk = 0.0025907 k( 216) = ( -0.4259259 0.4259259 0.0000000), wk = 0.0025907 k( 217) = ( -0.4444444 0.4444444 0.0000000), wk = 0.0025907 k( 218) = ( -0.4629630 0.4629630 0.0000000), wk = 0.0025907 k( 219) = ( -0.4814815 0.4814815 0.0000000), wk = 0.0025907 k( 220) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0025907 k( 221) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0025907 k( 222) = ( -0.4923744 0.5076256 0.0000000), wk = 0.0025907 k( 223) = ( -0.4847488 0.5152512 0.0000000), wk = 0.0025907 k( 224) = ( -0.4771231 0.5228769 0.0000000), wk = 0.0025907 k( 225) = ( -0.4694975 0.5305025 0.0000000), wk = 0.0025907 k( 226) = ( -0.4618719 0.5381281 0.0000000), wk = 0.0025907 k( 227) = ( -0.4542463 0.5457537 -0.0000000), wk = 0.0025907 k( 228) = ( -0.4466206 0.5533794 -0.0000000), wk = 0.0025907 k( 229) = ( -0.4389950 0.5610050 0.0000000), wk = 0.0025907 k( 230) = ( -0.4313694 0.5686306 0.0000000), wk = 0.0025907 k( 231) = ( -0.4237438 0.5762562 -0.0000000), wk = 0.0025907 k( 232) = ( -0.4161182 0.5838819 0.0000000), wk = 0.0025907 k( 233) = ( -0.4084925 0.5915075 0.0000000), wk = 0.0025907 k( 234) = ( -0.4008669 0.5991331 0.0000000), wk = 0.0025907 k( 235) = ( -0.3932413 0.6067587 0.0000000), wk = 0.0025907 k( 236) = ( -0.3856157 0.6143843 -0.0000000), wk = 0.0025907 k( 237) = ( -0.3779900 0.6220100 0.0000000), wk = 0.0025907 k( 238) = ( -0.3703644 0.6296356 0.0000000), wk = 0.0025907 k( 239) = ( -0.3627388 0.6372612 0.0000000), wk = 0.0025907 k( 240) = ( -0.3551132 0.6448868 0.0000000), wk = 0.0025907 k( 241) = ( -0.3474875 0.6525125 0.0000000), wk = 0.0025907 k( 242) = ( -0.3398619 0.6601381 -0.0000000), wk = 0.0025907 k( 243) = ( -0.3322363 0.6677637 0.0000000), wk = 0.0025907 k( 244) = ( -0.3246107 0.6753893 0.0000000), wk = 0.0025907 k( 245) = ( -0.3169851 0.6830149 -0.0000000), wk = 0.0025907 k( 246) = ( -0.3093594 0.6906406 0.0000000), wk = 0.0025907 k( 247) = ( -0.3017338 0.6982662 -0.0000000), wk = 0.0025907 k( 248) = ( -0.2941082 0.7058918 0.0000000), wk = 0.0025907 k( 249) = ( -0.2941082 0.7058918 0.0000000), wk = 0.0025907 k( 250) = ( -0.2941082 0.7058918 0.0125000), wk = 0.0025907 k( 251) = ( -0.2941082 0.7058918 0.0250000), wk = 0.0025907 k( 252) = ( -0.2941082 0.7058918 0.0375000), wk = 0.0025907 k( 253) = ( -0.2941082 0.7058918 0.0500000), wk = 0.0025907 k( 254) = ( -0.2941082 0.7058918 0.0625000), wk = 0.0025907 k( 255) = ( -0.2941082 0.7058918 0.0750000), wk = 0.0025907 k( 256) = ( -0.2941082 0.7058918 0.0875000), wk = 0.0025907 k( 257) = ( -0.2941082 0.7058918 0.1000000), wk = 0.0025907 k( 258) = ( -0.2941082 0.7058918 0.1125000), wk = 0.0025907 k( 259) = ( -0.2941082 0.7058918 0.1250000), wk = 0.0025907 k( 260) = ( -0.2941082 0.7058918 0.1375000), wk = 0.0025907 k( 261) = ( -0.2941082 0.7058918 0.1500000), wk = 0.0025907 k( 262) = ( -0.2941082 0.7058918 0.1625000), wk = 0.0025907 k( 263) = ( -0.2941082 0.7058918 0.1750000), wk = 0.0025907 k( 264) = ( -0.2941082 0.7058918 0.1875000), wk = 0.0025907 k( 265) = ( -0.2941082 0.7058918 0.2000000), wk = 0.0025907 k( 266) = ( -0.2941082 0.7058918 0.2125000), wk = 0.0025907 k( 267) = ( -0.2941082 0.7058918 0.2250000), wk = 0.0025907 k( 268) = ( -0.2941082 0.7058918 0.2375000), wk = 0.0025907 k( 269) = ( -0.2941082 0.7058918 0.2500000), wk = 0.0025907 k( 270) = ( -0.2941082 0.7058918 0.2625000), wk = 0.0025907 k( 271) = ( -0.2941082 0.7058918 0.2750000), wk = 0.0025907 k( 272) = ( -0.2941082 0.7058918 0.2875000), wk = 0.0025907 k( 273) = ( -0.2941082 0.7058918 0.3000000), wk = 0.0025907 k( 274) = ( -0.2941082 0.7058918 0.3125000), wk = 0.0025907 k( 275) = ( -0.2941082 0.7058918 0.3250000), wk = 0.0025907 k( 276) = ( -0.2941082 0.7058918 0.3375000), wk = 0.0025907 k( 277) = ( -0.2941082 0.7058918 0.3500000), wk = 0.0025907 k( 278) = ( -0.2941082 0.7058918 0.3625000), wk = 0.0025907 k( 279) = ( -0.2941082 0.7058918 0.3750000), wk = 0.0025907 k( 280) = ( -0.2941082 0.7058918 0.3875000), wk = 0.0025907 k( 281) = ( -0.2941082 0.7058918 0.4000000), wk = 0.0025907 k( 282) = ( -0.2941082 0.7058918 0.4125000), wk = 0.0025907 k( 283) = ( -0.2941082 0.7058918 0.4250000), wk = 0.0025907 k( 284) = ( -0.2941082 0.7058918 0.4375000), wk = 0.0025907 k( 285) = ( -0.2941082 0.7058918 0.4500000), wk = 0.0025907 k( 286) = ( -0.2941082 0.7058918 0.4625000), wk = 0.0025907 k( 287) = ( -0.2941082 0.7058918 0.4750000), wk = 0.0025907 k( 288) = ( -0.2941082 0.7058918 0.4875000), wk = 0.0025907 k( 289) = ( -0.2941082 0.7058918 0.5000000), wk = 0.0025907 k( 290) = ( -0.2941082 0.7058918 0.5000000), wk = 0.0025907 k( 291) = ( -0.3017338 0.6982662 0.5000000), wk = 0.0025907 k( 292) = ( -0.3093594 0.6906406 0.5000000), wk = 0.0025907 k( 293) = ( -0.3169851 0.6830149 0.5000000), wk = 0.0025907 k( 294) = ( -0.3246107 0.6753893 0.5000000), wk = 0.0025907 k( 295) = ( -0.3322363 0.6677637 0.5000000), wk = 0.0025907 k( 296) = ( -0.3398619 0.6601381 0.5000000), wk = 0.0025907 k( 297) = ( -0.3474875 0.6525125 0.5000000), wk = 0.0025907 k( 298) = ( -0.3551132 0.6448868 0.5000000), wk = 0.0025907 k( 299) = ( -0.3627388 0.6372612 0.5000000), wk = 0.0025907 k( 300) = ( -0.3703644 0.6296356 0.5000000), wk = 0.0025907 k( 301) = ( -0.3779900 0.6220100 0.5000000), wk = 0.0025907 k( 302) = ( -0.3856157 0.6143843 0.5000000), wk = 0.0025907 k( 303) = ( -0.3932413 0.6067587 0.5000000), wk = 0.0025907 k( 304) = ( -0.4008669 0.5991331 0.5000000), wk = 0.0025907 k( 305) = ( -0.4084925 0.5915075 0.5000000), wk = 0.0025907 k( 306) = ( -0.4161182 0.5838819 0.5000000), wk = 0.0025907 k( 307) = ( -0.4237438 0.5762562 0.5000000), wk = 0.0025907 k( 308) = ( -0.4313694 0.5686306 0.5000000), wk = 0.0025907 k( 309) = ( -0.4389950 0.5610050 0.5000000), wk = 0.0025907 k( 310) = ( -0.4466206 0.5533794 0.5000000), wk = 0.0025907 k( 311) = ( -0.4542463 0.5457537 0.5000000), wk = 0.0025907 k( 312) = ( -0.4618719 0.5381281 0.5000000), wk = 0.0025907 k( 313) = ( -0.4694975 0.5305025 0.5000000), wk = 0.0025907 k( 314) = ( -0.4771231 0.5228769 0.5000000), wk = 0.0025907 k( 315) = ( -0.4847488 0.5152512 0.5000000), wk = 0.0025907 k( 316) = ( -0.4923744 0.5076256 0.5000000), wk = 0.0025907 k( 317) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0025907 k( 318) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0025907 k( 319) = ( -0.5000000 0.5000000 0.4875000), wk = 0.0025907 k( 320) = ( -0.5000000 0.5000000 0.4750000), wk = 0.0025907 k( 321) = ( -0.5000000 0.5000000 0.4625000), wk = 0.0025907 k( 322) = ( -0.5000000 0.5000000 0.4500000), wk = 0.0025907 k( 323) = ( -0.5000000 0.5000000 0.4375000), wk = 0.0025907 k( 324) = ( -0.5000000 0.5000000 0.4250000), wk = 0.0025907 k( 325) = ( -0.5000000 0.5000000 0.4125000), wk = 0.0025907 k( 326) = ( -0.5000000 0.5000000 0.4000000), wk = 0.0025907 k( 327) = ( -0.5000000 0.5000000 0.3875000), wk = 0.0025907 k( 328) = ( -0.5000000 0.5000000 0.3750000), wk = 0.0025907 k( 329) = ( -0.5000000 0.5000000 0.3625000), wk = 0.0025907 k( 330) = ( -0.5000000 0.5000000 0.3500000), wk = 0.0025907 k( 331) = ( -0.5000000 0.5000000 0.3375000), wk = 0.0025907 k( 332) = ( -0.5000000 0.5000000 0.3250000), wk = 0.0025907 k( 333) = ( -0.5000000 0.5000000 0.3125000), wk = 0.0025907 k( 334) = ( -0.5000000 0.5000000 0.3000000), wk = 0.0025907 k( 335) = ( -0.5000000 0.5000000 0.2875000), wk = 0.0025907 k( 336) = ( -0.5000000 0.5000000 0.2750000), wk = 0.0025907 k( 337) = ( -0.5000000 0.5000000 0.2625000), wk = 0.0025907 k( 338) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0025907 k( 339) = ( -0.5000000 0.5000000 0.2375000), wk = 0.0025907 k( 340) = ( -0.5000000 0.5000000 0.2250000), wk = 0.0025907 k( 341) = ( -0.5000000 0.5000000 0.2125000), wk = 0.0025907 k( 342) = ( -0.5000000 0.5000000 0.2000000), wk = 0.0025907 k( 343) = ( -0.5000000 0.5000000 0.1875000), wk = 0.0025907 k( 344) = ( -0.5000000 0.5000000 0.1750000), wk = 0.0025907 k( 345) = ( -0.5000000 0.5000000 0.1625000), wk = 0.0025907 k( 346) = ( -0.5000000 0.5000000 0.1500000), wk = 0.0025907 k( 347) = ( -0.5000000 0.5000000 0.1375000), wk = 0.0025907 k( 348) = ( -0.5000000 0.5000000 0.1250000), wk = 0.0025907 k( 349) = ( -0.5000000 0.5000000 0.1125000), wk = 0.0025907 k( 350) = ( -0.5000000 0.5000000 0.1000000), wk = 0.0025907 k( 351) = ( -0.5000000 0.5000000 0.0875000), wk = 0.0025907 k( 352) = ( -0.5000000 0.5000000 0.0750000), wk = 0.0025907 k( 353) = ( -0.5000000 0.5000000 0.0625000), wk = 0.0025907 k( 354) = ( -0.5000000 0.5000000 0.0500000), wk = 0.0025907 k( 355) = ( -0.5000000 0.5000000 0.0375000), wk = 0.0025907 k( 356) = ( -0.5000000 0.5000000 0.0250000), wk = 0.0025907 k( 357) = ( -0.5000000 0.5000000 0.0125000), wk = 0.0025907 k( 358) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0025907 k( 359) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025907 k( 360) = ( -0.0185185 0.0185185 0.5000000), wk = 0.0025907 k( 361) = ( -0.0370370 0.0370370 0.5000000), wk = 0.0025907 k( 362) = ( -0.0555556 0.0555556 0.5000000), wk = 0.0025907 k( 363) = ( -0.0740741 0.0740741 0.5000000), wk = 0.0025907 k( 364) = ( -0.0925926 0.0925926 0.5000000), wk = 0.0025907 k( 365) = ( -0.1111111 0.1111111 0.5000000), wk = 0.0025907 k( 366) = ( -0.1296296 0.1296296 0.5000000), wk = 0.0025907 k( 367) = ( -0.1481482 0.1481482 0.5000000), wk = 0.0025907 k( 368) = ( -0.1666667 0.1666667 0.5000000), wk = 0.0025907 k( 369) = ( -0.1851852 0.1851852 0.5000000), wk = 0.0025907 k( 370) = ( -0.2037037 0.2037037 0.5000000), wk = 0.0025907 k( 371) = ( -0.2222222 0.2222222 0.5000000), wk = 0.0025907 k( 372) = ( -0.2407407 0.2407407 0.5000000), wk = 0.0025907 k( 373) = ( -0.2592593 0.2592593 0.5000000), wk = 0.0025907 k( 374) = ( -0.2777778 0.2777778 0.5000000), wk = 0.0025907 k( 375) = ( -0.2962963 0.2962963 0.5000000), wk = 0.0025907 k( 376) = ( -0.3148148 0.3148148 0.5000000), wk = 0.0025907 k( 377) = ( -0.3333333 0.3333333 0.5000000), wk = 0.0025907 k( 378) = ( -0.3518519 0.3518519 0.5000000), wk = 0.0025907 k( 379) = ( -0.3703704 0.3703704 0.5000000), wk = 0.0025907 k( 380) = ( -0.3888889 0.3888889 0.5000000), wk = 0.0025907 k( 381) = ( -0.4074074 0.4074074 0.5000000), wk = 0.0025907 k( 382) = ( -0.4259259 0.4259259 0.5000000), wk = 0.0025907 k( 383) = ( -0.4444444 0.4444444 0.5000000), wk = 0.0025907 k( 384) = ( -0.4629630 0.4629630 0.5000000), wk = 0.0025907 k( 385) = ( -0.4814815 0.4814815 0.5000000), wk = 0.0025907 k( 386) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0025907 Dense grid: 35865 G-vectors FFT dimensions: ( 54, 54, 36) Smooth grid: 31157 G-vectors FFT dimensions: ( 54, 54, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 240, 36) NL pseudopotentials 0.25 Mb ( 120, 138) Each V/rho on FFT grid 0.04 Mb ( 2916) Each G-vector array 0.01 Mb ( 996) G-vector shells 0.00 Mb ( 520) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.53 Mb ( 240, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.15 Mb ( 138, 2, 36) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./BaSi.save/charge-density.dat Starting wfc are 36 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.5 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 3.2 secs Computing kpt #: 4 total cpu time spent up to now is 3.6 secs Computing kpt #: 5 total cpu time spent up to now is 4.0 secs Computing kpt #: 6 total cpu time spent up to now is 4.4 secs Computing kpt #: 7 total cpu time spent up to now is 4.8 secs Computing kpt #: 8 total cpu time spent up to now is 5.1 secs Computing kpt #: 9 total cpu time spent up to now is 5.5 secs Computing kpt #: 10 total cpu time spent up to now is 5.9 secs Computing kpt #: 11 total cpu time spent up to now is 6.3 secs Computing kpt #: 12 total cpu time spent up to now is 6.6 secs Computing kpt #: 13 total cpu time spent up to now is 7.0 secs Computing kpt #: 14 total cpu time spent up to now is 7.4 secs Computing kpt #: 15 total cpu time spent up to now is 7.7 secs Computing kpt #: 16 total cpu time spent up to now is 8.1 secs Computing kpt #: 17 total cpu time spent up to now is 8.4 secs Computing kpt #: 18 total cpu time spent up to now is 8.7 secs Computing kpt #: 19 total cpu time spent up to now is 9.1 secs Computing kpt #: 20 total cpu time spent up to now is 9.4 secs Computing kpt #: 21 total cpu time spent up to now is 9.8 secs Computing kpt #: 22 total cpu time spent up to now is 10.1 secs Computing kpt #: 23 total cpu time spent up to now is 10.4 secs Computing kpt #: 24 total cpu time spent up to now is 10.9 secs Computing kpt #: 25 total cpu time spent up to now is 11.3 secs Computing kpt #: 26 total cpu time spent up to now is 11.5 secs Computing kpt #: 27 total cpu time spent up to now is 11.8 secs Computing kpt #: 28 total cpu time spent up to now is 12.1 secs Computing kpt #: 29 total cpu time spent up to now is 12.4 secs Computing kpt #: 30 total cpu time spent up to now is 12.7 secs Computing kpt #: 31 total cpu time spent up to now is 12.9 secs Computing kpt #: 32 total cpu time spent up to now is 13.2 secs Computing kpt #: 33 total cpu time spent up to now is 13.5 secs Computing kpt #: 34 total cpu time spent up to now is 13.8 secs Computing kpt #: 35 total cpu time spent up to now is 14.1 secs Computing kpt #: 36 total cpu time spent up to now is 14.3 secs Computing kpt #: 37 total cpu time spent up to now is 14.6 secs Computing kpt #: 38 total cpu time spent up to now is 14.9 secs Computing kpt #: 39 total cpu time spent up to now is 15.2 secs Computing kpt #: 40 total cpu time spent up to now is 15.4 secs Computing kpt #: 41 total cpu time spent up to now is 15.7 secs Computing kpt #: 42 total cpu time spent up to now is 16.0 secs Computing kpt #: 43 total cpu time spent up to now is 16.3 secs Computing kpt #: 44 total cpu time spent up to now is 16.5 secs Computing kpt #: 45 total cpu time spent up to now is 16.8 secs Computing kpt #: 46 total cpu time spent up to now is 17.1 secs Computing kpt #: 47 total cpu time spent up to now is 17.4 secs Computing kpt #: 48 total cpu time spent up to now is 17.7 secs Computing kpt #: 49 total cpu time spent up to now is 18.0 secs Computing kpt #: 50 total cpu time spent up to now is 18.2 secs Computing kpt #: 51 total cpu time spent up to now is 18.5 secs Computing kpt #: 52 total cpu time spent up to now is 18.9 secs Computing kpt #: 53 total cpu time spent up to now is 19.2 secs Computing kpt #: 54 total cpu time spent up to now is 19.6 secs Computing kpt #: 55 total cpu time spent up to now is 19.9 secs Computing kpt #: 56 total cpu time spent up to now is 20.3 secs Computing kpt #: 57 total cpu time spent up to now is 20.7 secs Computing kpt #: 58 total cpu time spent up to now is 21.0 secs Computing kpt #: 59 total cpu time spent up to now is 21.4 secs Computing kpt #: 60 total cpu time spent up to now is 21.7 secs Computing kpt #: 61 total cpu time spent up to now is 22.1 secs Computing kpt #: 62 total cpu time spent up to now is 22.5 secs Computing kpt #: 63 total cpu time spent up to now is 22.9 secs Computing kpt #: 64 total cpu time spent up to now is 23.3 secs Computing kpt #: 65 total cpu time spent up to now is 23.6 secs Computing kpt #: 66 total cpu time spent up to now is 24.0 secs Computing kpt #: 67 total cpu time spent up to now is 24.4 secs Computing kpt #: 68 total cpu time spent up to now is 24.7 secs Computing kpt #: 69 total cpu time spent up to now is 25.1 secs Computing kpt #: 70 total cpu time spent up to now is 25.5 secs Computing kpt #: 71 total cpu time spent up to now is 25.9 secs Computing kpt #: 72 total cpu time spent up to now is 26.4 secs Computing kpt #: 73 total cpu time spent up to now is 26.7 secs Computing kpt #: 74 total cpu time spent up to now is 27.0 secs Computing kpt #: 75 total cpu time spent up to now is 27.3 secs Computing kpt #: 76 total cpu time spent up to now is 27.7 secs Computing kpt #: 77 total cpu time spent up to now is 28.0 secs Computing kpt #: 78 total cpu time spent up to now is 28.3 secs Computing kpt #: 79 total cpu time spent up to now is 28.7 secs Computing kpt #: 80 total cpu time spent up to now is 29.0 secs Computing kpt #: 81 total cpu time spent up to now is 29.3 secs Computing kpt #: 82 total cpu time spent up to now is 29.7 secs Computing kpt #: 83 total cpu time spent up to now is 30.0 secs Computing kpt #: 84 total cpu time spent up to now is 30.3 secs Computing kpt #: 85 total cpu time spent up to now is 30.7 secs Computing kpt #: 86 total cpu time spent up to now is 31.0 secs Computing kpt #: 87 total cpu time spent up to now is 31.4 secs Computing kpt #: 88 total cpu time spent up to now is 31.9 secs Computing kpt #: 89 total cpu time spent up to now is 32.4 secs Computing kpt #: 90 total cpu time spent up to now is 32.9 secs Computing kpt #: 91 total cpu time spent up to now is 33.4 secs Computing kpt #: 92 total cpu time spent up to now is 33.7 secs Computing kpt #: 93 total cpu time spent up to now is 34.1 secs Computing kpt #: 94 total cpu time spent up to now is 34.4 secs Computing kpt #: 95 total cpu time spent up to now is 34.8 secs Computing kpt #: 96 total cpu time spent up to now is 35.1 secs Computing kpt #: 97 total cpu time spent up to now is 35.5 secs Computing kpt #: 98 total cpu time spent up to now is 35.8 secs Computing kpt #: 99 total cpu time spent up to now is 36.2 secs Computing kpt #: 100 total cpu time spent up to now is 36.6 secs Computing kpt #: 101 total cpu time spent up to now is 37.0 secs Computing kpt #: 102 total cpu time spent up to now is 37.3 secs Computing kpt #: 103 total cpu time spent up to now is 37.7 secs Computing kpt #: 104 total cpu time spent up to now is 38.0 secs Computing kpt #: 105 total cpu time spent up to now is 38.4 secs Computing kpt #: 106 total cpu time spent up to now is 38.7 secs Computing kpt #: 107 total cpu time spent up to now is 39.0 secs Computing kpt #: 108 total cpu time spent up to now is 39.2 secs Computing kpt #: 109 total cpu time spent up to now is 39.5 secs Computing kpt #: 110 total cpu time spent up to now is 39.8 secs Computing kpt #: 111 total cpu time spent up to now is 40.1 secs Computing kpt #: 112 total cpu time spent up to now is 40.4 secs Computing kpt #: 113 total cpu time spent up to now is 40.7 secs Computing kpt #: 114 total cpu time spent up to now is 41.0 secs Computing kpt #: 115 total cpu time spent up to now is 41.3 secs Computing kpt #: 116 total cpu time spent up to now is 41.6 secs Computing kpt #: 117 total cpu time spent up to now is 41.9 secs Computing kpt #: 118 total cpu time spent up to now is 42.2 secs Computing kpt #: 119 total cpu time spent up to now is 42.5 secs Computing kpt #: 120 total cpu time spent up to now is 42.8 secs Computing kpt #: 121 total cpu time spent up to now is 43.0 secs Computing kpt #: 122 total cpu time spent up to now is 43.3 secs Computing kpt #: 123 total cpu time spent up to now is 43.6 secs Computing kpt #: 124 total cpu time spent up to now is 43.9 secs Computing kpt #: 125 total cpu time spent up to now is 44.1 secs Computing kpt #: 126 total cpu time spent up to now is 44.4 secs Computing kpt #: 127 total cpu time spent up to now is 44.7 secs Computing kpt #: 128 total cpu time spent up to now is 44.9 secs Computing kpt #: 129 total cpu time spent up to now is 45.2 secs Computing kpt #: 130 total cpu time spent up to now is 45.5 secs Computing kpt #: 131 total cpu time spent up to now is 45.8 secs Computing kpt #: 132 total cpu time spent up to now is 46.0 secs Computing kpt #: 133 total cpu time spent up to now is 46.3 secs Computing kpt #: 134 total cpu time spent up to now is 46.6 secs Computing kpt #: 135 total cpu time spent up to now is 46.8 secs Computing kpt #: 136 total cpu time spent up to now is 47.1 secs Computing kpt #: 137 total cpu time spent up to now is 47.4 secs Computing kpt #: 138 total cpu time spent up to now is 47.6 secs Computing kpt #: 139 total cpu time spent up to now is 47.9 secs Computing kpt #: 140 total cpu time spent up to now is 48.2 secs Computing kpt #: 141 total cpu time spent up to now is 48.5 secs Computing kpt #: 142 total cpu time spent up to now is 48.7 secs Computing kpt #: 143 total cpu time spent up to now is 49.0 secs Computing kpt #: 144 total cpu time spent up to now is 49.3 secs Computing kpt #: 145 total cpu time spent up to now is 49.6 secs Computing kpt #: 146 total cpu time spent up to now is 49.9 secs Computing kpt #: 147 total cpu time spent up to now is 50.2 secs Computing kpt #: 148 total cpu time spent up to now is 50.5 secs Computing kpt #: 149 total cpu time spent up to now is 50.8 secs Computing kpt #: 150 total cpu time spent up to now is 51.1 secs Computing kpt #: 151 total cpu time spent up to now is 51.4 secs Computing kpt #: 152 total cpu time spent up to now is 51.7 secs Computing kpt #: 153 total cpu time spent up to now is 52.0 secs Computing kpt #: 154 total cpu time spent up to now is 52.3 secs Computing kpt #: 155 total cpu time spent up to now is 52.6 secs Computing kpt #: 156 total cpu time spent up to now is 52.8 secs Computing kpt #: 157 total cpu time spent up to now is 53.1 secs Computing kpt #: 158 total cpu time spent up to now is 53.4 secs Computing kpt #: 159 total cpu time spent up to now is 53.7 secs Computing kpt #: 160 total cpu time spent up to now is 54.0 secs Computing kpt #: 161 total cpu time spent up to now is 54.3 secs Computing kpt #: 162 total cpu time spent up to now is 54.6 secs Computing kpt #: 163 total cpu time spent up to now is 54.9 secs Computing kpt #: 164 total cpu time spent up to now is 55.2 secs Computing kpt #: 165 total cpu time spent up to now is 55.5 secs Computing kpt #: 166 total cpu time spent up to now is 55.8 secs Computing kpt #: 167 total cpu time spent up to now is 56.1 secs Computing kpt #: 168 total cpu time spent up to now is 56.4 secs Computing kpt #: 169 total cpu time spent up to now is 56.6 secs Computing kpt #: 170 total cpu time spent up to now is 56.9 secs Computing kpt #: 171 total cpu time spent up to now is 57.2 secs Computing kpt #: 172 total cpu time spent up to now is 57.5 secs Computing kpt #: 173 total cpu time spent up to now is 57.8 secs Computing kpt #: 174 total cpu time spent up to now is 58.0 secs Computing kpt #: 175 total cpu time spent up to now is 58.3 secs Computing kpt #: 176 total cpu time spent up to now is 58.6 secs Computing kpt #: 177 total cpu time spent up to now is 58.9 secs Computing kpt #: 178 total cpu time spent up to now is 59.2 secs Computing kpt #: 179 total cpu time spent up to now is 59.5 secs Computing kpt #: 180 total cpu time spent up to now is 59.7 secs Computing kpt #: 181 total cpu time spent up to now is 60.1 secs Computing kpt #: 182 total cpu time spent up to now is 60.4 secs Computing kpt #: 183 total cpu time spent up to now is 60.8 secs Computing kpt #: 184 total cpu time spent up to now is 61.1 secs Computing kpt #: 185 total cpu time spent up to now is 61.5 secs Computing kpt #: 186 total cpu time spent up to now is 61.9 secs Computing kpt #: 187 total cpu time spent up to now is 62.2 secs Computing kpt #: 188 total cpu time spent up to now is 62.6 secs Computing kpt #: 189 total cpu time spent up to now is 63.0 secs Computing kpt #: 190 total cpu time spent up to now is 63.3 secs Computing kpt #: 191 total cpu time spent up to now is 63.7 secs Computing kpt #: 192 total cpu time spent up to now is 64.1 secs Computing kpt #: 193 total cpu time spent up to now is 64.5 secs Computing kpt #: 194 total cpu time spent up to now is 64.9 secs Computing kpt #: 195 total cpu time spent up to now is 65.2 secs Computing kpt #: 196 total cpu time spent up to now is 65.6 secs Computing kpt #: 197 total cpu time spent up to now is 66.0 secs Computing kpt #: 198 total cpu time spent up to now is 66.3 secs Computing kpt #: 199 total cpu time spent up to now is 66.7 secs Computing kpt #: 200 total cpu time spent up to now is 67.1 secs Computing kpt #: 201 total cpu time spent up to now is 67.5 secs Computing kpt #: 202 total cpu time spent up to now is 67.9 secs Computing kpt #: 203 total cpu time spent up to now is 68.4 secs Computing kpt #: 204 total cpu time spent up to now is 68.8 secs Computing kpt #: 205 total cpu time spent up to now is 69.2 secs Computing kpt #: 206 total cpu time spent up to now is 69.6 secs Computing kpt #: 207 total cpu time spent up to now is 70.0 secs Computing kpt #: 208 total cpu time spent up to now is 70.3 secs Computing kpt #: 209 total cpu time spent up to now is 70.7 secs Computing kpt #: 210 total cpu time spent up to now is 71.0 secs Computing kpt #: 211 total cpu time spent up to now is 71.2 secs Computing kpt #: 212 total cpu time spent up to now is 71.5 secs Computing kpt #: 213 total cpu time spent up to now is 71.8 secs Computing kpt #: 214 total cpu time spent up to now is 72.1 secs Computing kpt #: 215 total cpu time spent up to now is 72.4 secs Computing kpt #: 216 total cpu time spent up to now is 72.6 secs Computing kpt #: 217 total cpu time spent up to now is 72.9 secs Computing kpt #: 218 total cpu time spent up to now is 73.2 secs Computing kpt #: 219 total cpu time spent up to now is 73.5 secs Computing kpt #: 220 total cpu time spent up to now is 73.8 secs Computing kpt #: 221 total cpu time spent up to now is 74.1 secs Computing kpt #: 222 total cpu time spent up to now is 74.3 secs Computing kpt #: 223 total cpu time spent up to now is 74.6 secs Computing kpt #: 224 total cpu time spent up to now is 74.9 secs Computing kpt #: 225 total cpu time spent up to now is 75.2 secs Computing kpt #: 226 total cpu time spent up to now is 75.5 secs Computing kpt #: 227 total cpu time spent up to now is 75.7 secs Computing kpt #: 228 total cpu time spent up to now is 76.0 secs Computing kpt #: 229 total cpu time spent up to now is 76.3 secs Computing kpt #: 230 total cpu time spent up to now is 76.6 secs Computing kpt #: 231 total cpu time spent up to now is 76.9 secs Computing kpt #: 232 total cpu time spent up to now is 77.2 secs Computing kpt #: 233 total cpu time spent up to now is 77.5 secs Computing kpt #: 234 total cpu time spent up to now is 77.8 secs Computing kpt #: 235 total cpu time spent up to now is 78.1 secs Computing kpt #: 236 total cpu time spent up to now is 78.5 secs Computing kpt #: 237 total cpu time spent up to now is 78.8 secs Computing kpt #: 238 total cpu time spent up to now is 79.2 secs Computing kpt #: 239 total cpu time spent up to now is 79.4 secs Computing kpt #: 240 total cpu time spent up to now is 79.7 secs Computing kpt #: 241 total cpu time spent up to now is 80.0 secs Computing kpt #: 242 total cpu time spent up to now is 80.3 secs Computing kpt #: 243 total cpu time spent up to now is 80.6 secs Computing kpt #: 244 total cpu time spent up to now is 80.8 secs Computing kpt #: 245 total cpu time spent up to now is 81.1 secs Computing kpt #: 246 total cpu time spent up to now is 81.4 secs Computing kpt #: 247 total cpu time spent up to now is 81.7 secs Computing kpt #: 248 total cpu time spent up to now is 82.0 secs Computing kpt #: 249 total cpu time spent up to now is 82.2 secs Computing kpt #: 250 total cpu time spent up to now is 82.5 secs Computing kpt #: 251 total cpu time spent up to now is 82.8 secs Computing kpt #: 252 total cpu time spent up to now is 83.1 secs Computing kpt #: 253 total cpu time spent up to now is 83.4 secs Computing kpt #: 254 total cpu time spent up to now is 83.6 secs Computing kpt #: 255 total cpu time spent up to now is 83.9 secs Computing kpt #: 256 total cpu time spent up to now is 84.2 secs Computing kpt #: 257 total cpu time spent up to now is 84.5 secs Computing kpt #: 258 total cpu time spent up to now is 84.7 secs Computing kpt #: 259 total cpu time spent up to now is 85.0 secs Computing kpt #: 260 total cpu time spent up to now is 85.3 secs Computing kpt #: 261 total cpu time spent up to now is 85.6 secs Computing kpt #: 262 total cpu time spent up to now is 85.9 secs Computing kpt #: 263 total cpu time spent up to now is 86.1 secs Computing kpt #: 264 total cpu time spent up to now is 86.4 secs Computing kpt #: 265 total cpu time spent up to now is 86.7 secs Computing kpt #: 266 total cpu time spent up to now is 87.0 secs Computing kpt #: 267 total cpu time spent up to now is 87.3 secs Computing kpt #: 268 total cpu time spent up to now is 87.6 secs Computing kpt #: 269 total cpu time spent up to now is 87.8 secs Computing kpt #: 270 total cpu time spent up to now is 88.1 secs Computing kpt #: 271 total cpu time spent up to now is 88.4 secs Computing kpt #: 272 total cpu time spent up to now is 88.7 secs Computing kpt #: 273 total cpu time spent up to now is 89.0 secs Computing kpt #: 274 total cpu time spent up to now is 89.3 secs Computing kpt #: 275 total cpu time spent up to now is 89.6 secs Computing kpt #: 276 total cpu time spent up to now is 89.8 secs Computing kpt #: 277 total cpu time spent up to now is 90.1 secs Computing kpt #: 278 total cpu time spent up to now is 90.4 secs Computing kpt #: 279 total cpu time spent up to now is 90.7 secs Computing kpt #: 280 total cpu time spent up to now is 91.0 secs Computing kpt #: 281 total cpu time spent up to now is 91.3 secs Computing kpt #: 282 total cpu time spent up to now is 91.6 secs Computing kpt #: 283 total cpu time spent up to now is 91.9 secs Computing kpt #: 284 total cpu time spent up to now is 92.2 secs Computing kpt #: 285 total cpu time spent up to now is 92.4 secs Computing kpt #: 286 total cpu time spent up to now is 92.7 secs Computing kpt #: 287 total cpu time spent up to now is 93.0 secs Computing kpt #: 288 total cpu time spent up to now is 93.3 secs Computing kpt #: 289 total cpu time spent up to now is 93.6 secs Computing kpt #: 290 total cpu time spent up to now is 93.9 secs Computing kpt #: 291 total cpu time spent up to now is 94.2 secs Computing kpt #: 292 total cpu time spent up to now is 94.5 secs Computing kpt #: 293 total cpu time spent up to now is 94.7 secs Computing kpt #: 294 total cpu time spent up to now is 95.0 secs Computing kpt #: 295 total cpu time spent up to now is 95.3 secs Computing kpt #: 296 total cpu time spent up to now is 95.5 secs Computing kpt #: 297 total cpu time spent up to now is 95.8 secs Computing kpt #: 298 total cpu time spent up to now is 96.1 secs Computing kpt #: 299 total cpu time spent up to now is 96.3 secs Computing kpt #: 300 total cpu time spent up to now is 96.6 secs Computing kpt #: 301 total cpu time spent up to now is 96.9 secs Computing kpt #: 302 total cpu time spent up to now is 97.1 secs Computing kpt #: 303 total cpu time spent up to now is 97.4 secs Computing kpt #: 304 total cpu time spent up to now is 97.7 secs Computing kpt #: 305 total cpu time spent up to now is 98.0 secs Computing kpt #: 306 total cpu time spent up to now is 98.4 secs Computing kpt #: 307 total cpu time spent up to now is 98.7 secs Computing kpt #: 308 total cpu time spent up to now is 99.1 secs Computing kpt #: 309 total cpu time spent up to now is 99.5 secs Computing kpt #: 310 total cpu time spent up to now is 99.8 secs Computing kpt #: 311 total cpu time spent up to now is 100.1 secs Computing kpt #: 312 total cpu time spent up to now is 100.4 secs Computing kpt #: 313 total cpu time spent up to now is 100.7 secs Computing kpt #: 314 total cpu time spent up to now is 101.0 secs Computing kpt #: 315 total cpu time spent up to now is 101.2 secs Computing kpt #: 316 total cpu time spent up to now is 101.5 secs Computing kpt #: 317 total cpu time spent up to now is 101.8 secs Computing kpt #: 318 total cpu time spent up to now is 102.1 secs Computing kpt #: 319 total cpu time spent up to now is 102.4 secs Computing kpt #: 320 total cpu time spent up to now is 102.7 secs Computing kpt #: 321 total cpu time spent up to now is 103.0 secs Computing kpt #: 322 total cpu time spent up to now is 103.3 secs Computing kpt #: 323 total cpu time spent up to now is 103.6 secs Computing kpt #: 324 total cpu time spent up to now is 103.9 secs Computing kpt #: 325 total cpu time spent up to now is 104.1 secs Computing kpt #: 326 total cpu time spent up to now is 104.4 secs Computing kpt #: 327 total cpu time spent up to now is 104.7 secs Computing kpt #: 328 total cpu time spent up to now is 105.0 secs Computing kpt #: 329 total cpu time spent up to now is 105.3 secs Computing kpt #: 330 total cpu time spent up to now is 105.6 secs Computing kpt #: 331 total cpu time spent up to now is 105.9 secs Computing kpt #: 332 total cpu time spent up to now is 106.2 secs Computing kpt #: 333 total cpu time spent up to now is 106.5 secs Computing kpt #: 334 total cpu time spent up to now is 106.7 secs Computing kpt #: 335 total cpu time spent up to now is 107.1 secs Computing kpt #: 336 total cpu time spent up to now is 107.4 secs Computing kpt #: 337 total cpu time spent up to now is 107.7 secs Computing kpt #: 338 total cpu time spent up to now is 108.0 secs Computing kpt #: 339 total cpu time spent up to now is 108.4 secs Computing kpt #: 340 total cpu time spent up to now is 108.7 secs Computing kpt #: 341 total cpu time spent up to now is 109.1 secs Computing kpt #: 342 total cpu time spent up to now is 109.4 secs Computing kpt #: 343 total cpu time spent up to now is 109.7 secs Computing kpt #: 344 total cpu time spent up to now is 110.2 secs Computing kpt #: 345 total cpu time spent up to now is 110.5 secs Computing kpt #: 346 total cpu time spent up to now is 110.8 secs Computing kpt #: 347 total cpu time spent up to now is 111.2 secs Computing kpt #: 348 total cpu time spent up to now is 111.5 secs Computing kpt #: 349 total cpu time spent up to now is 111.8 secs Computing kpt #: 350 total cpu time spent up to now is 112.1 secs Computing kpt #: 351 total cpu time spent up to now is 112.4 secs Computing kpt #: 352 total cpu time spent up to now is 112.7 secs Computing kpt #: 353 total cpu time spent up to now is 113.0 secs Computing kpt #: 354 total cpu time spent up to now is 113.2 secs Computing kpt #: 355 total cpu time spent up to now is 113.5 secs Computing kpt #: 356 total cpu time spent up to now is 113.8 secs Computing kpt #: 357 total cpu time spent up to now is 114.1 secs Computing kpt #: 358 total cpu time spent up to now is 114.4 secs Computing kpt #: 359 total cpu time spent up to now is 114.7 secs Computing kpt #: 360 total cpu time spent up to now is 114.9 secs Computing kpt #: 361 total cpu time spent up to now is 115.2 secs Computing kpt #: 362 total cpu time spent up to now is 115.5 secs Computing kpt #: 363 total cpu time spent up to now is 115.8 secs Computing kpt #: 364 total cpu time spent up to now is 116.1 secs Computing kpt #: 365 total cpu time spent up to now is 116.4 secs Computing kpt #: 366 total cpu time spent up to now is 116.8 secs Computing kpt #: 367 total cpu time spent up to now is 117.1 secs Computing kpt #: 368 total cpu time spent up to now is 117.5 secs Computing kpt #: 369 total cpu time spent up to now is 117.8 secs Computing kpt #: 370 total cpu time spent up to now is 118.1 secs Computing kpt #: 371 total cpu time spent up to now is 118.4 secs Computing kpt #: 372 total cpu time spent up to now is 118.7 secs Computing kpt #: 373 total cpu time spent up to now is 119.0 secs Computing kpt #: 374 total cpu time spent up to now is 119.3 secs Computing kpt #: 375 total cpu time spent up to now is 119.6 secs Computing kpt #: 376 total cpu time spent up to now is 119.9 secs Computing kpt #: 377 total cpu time spent up to now is 120.2 secs Computing kpt #: 378 total cpu time spent up to now is 120.5 secs Computing kpt #: 379 total cpu time spent up to now is 120.9 secs Computing kpt #: 380 total cpu time spent up to now is 121.2 secs Computing kpt #: 381 total cpu time spent up to now is 121.5 secs Computing kpt #: 382 total cpu time spent up to now is 121.8 secs Computing kpt #: 383 total cpu time spent up to now is 122.1 secs Computing kpt #: 384 total cpu time spent up to now is 122.4 secs Computing kpt #: 385 total cpu time spent up to now is 122.6 secs Computing kpt #: 386 total cpu time spent up to now is 122.9 secs ethr = 3.57E-08, avg # of iterations = 20.4 total cpu time spent up to now is 122.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3891 PWs) bands (ev): -18.9265 -18.9265 -18.7631 -18.7631 -5.7426 -5.7426 -5.3064 -5.3064 -3.9902 -3.9902 -3.5289 -3.5289 -3.3593 -3.3593 -3.0796 -3.0796 -0.4428 -0.4428 4.0642 4.0642 7.0017 7.0017 7.2719 7.2719 7.5371 7.5371 8.2884 8.2884 10.3866 10.3866 10.6017 10.6017 11.3837 11.3837 11.8405 11.8405 k = 0.0077 0.0184-0.0000 ( 3891 PWs) bands (ev): -18.9265 -18.9265 -18.7632 -18.7632 -5.7425 -5.7425 -5.3069 -5.3069 -3.9901 -3.9901 -3.5291 -3.5291 -3.3602 -3.3602 -3.0796 -3.0796 -0.4408 -0.4408 4.0658 4.0658 6.9860 6.9860 7.2713 7.2713 7.5536 7.5536 8.2899 8.2899 10.3865 10.3865 10.5870 10.5870 11.3994 11.3994 11.8320 11.8320 k = 0.0155 0.0369-0.0000 ( 3891 PWs) bands (ev): -18.9263 -18.9263 -18.7633 -18.7633 -5.7422 -5.7422 -5.3083 -5.3083 -3.9897 -3.9897 -3.5297 -3.5297 -3.3630 -3.3630 -3.0796 -3.0796 -0.4349 -0.4349 4.0705 4.0705 6.9438 6.9438 7.2692 7.2692 7.5983 7.5983 8.2944 8.2944 10.3852 10.3852 10.5473 10.5473 11.4429 11.4429 11.8080 11.8080 k = 0.0232 0.0553-0.0000 ( 3887 PWs) bands (ev): -18.9259 -18.9259 -18.7635 -18.7635 -5.7418 -5.7418 -5.3105 -5.3105 -3.9891 -3.9891 -3.5307 -3.5307 -3.3675 -3.3675 -3.0797 -3.0797 -0.4251 -0.4251 4.0783 4.0783 6.8848 6.8848 7.2656 7.2656 7.6616 7.6616 8.3018 8.3018 10.3776 10.3776 10.4952 10.4952 11.5065 11.5065 11.7728 11.7728 k = 0.0310 0.0737-0.0000 ( 3887 PWs) bands (ev): -18.9255 -18.9255 -18.7638 -18.7638 -5.7412 -5.7412 -5.3137 -5.3137 -3.9882 -3.9882 -3.5322 -3.5322 -3.3736 -3.3736 -3.0799 -3.0799 -0.4116 -0.4116 4.0891 4.0891 6.8166 6.8166 7.2605 7.2605 7.7357 7.7357 8.3119 8.3119 10.3463 10.3463 10.4555 10.4555 11.5820 11.5820 11.7315 11.7315 k = 0.0387 0.0921-0.0000 ( 3885 PWs) bands (ev): -18.9249 -18.9249 -18.7642 -18.7642 -5.7404 -5.7404 -5.3177 -5.3177 -3.9872 -3.9872 -3.5341 -3.5341 -3.3812 -3.3812 -3.0801 -3.0801 -0.3946 -0.3946 4.1030 4.1030 6.7442 6.7442 7.2539 7.2539 7.8157 7.8157 8.3246 8.3246 10.2805 10.2805 10.4447 10.4447 11.6522 11.6522 11.6991 11.6991 k = 0.0464 0.1106-0.0000 ( 3889 PWs) bands (ev): -18.9241 -18.9241 -18.7647 -18.7647 -5.7395 -5.7395 -5.3225 -5.3225 -3.9858 -3.9858 -3.5366 -3.5366 -3.3900 -3.3900 -3.0803 -3.0803 -0.3744 -0.3744 4.1198 4.1198 6.6702 6.6702 7.2458 7.2458 7.8985 7.8985 8.3396 8.3396 10.1978 10.1978 10.4486 10.4486 11.6302 11.6302 11.7610 11.7610 k = 0.0542 0.1290-0.0000 ( 3877 PWs) bands (ev): -18.9233 -18.9233 -18.7652 -18.7652 -5.7384 -5.7384 -5.3282 -5.3282 -3.9842 -3.9842 -3.5397 -3.5397 -3.3997 -3.3997 -3.0806 -3.0806 -0.3512 -0.3512 4.1395 4.1395 6.5964 6.5964 7.2364 7.2364 7.9821 7.9821 8.3565 8.3565 10.1095 10.1095 10.4587 10.4587 11.5859 11.5859 11.8434 11.8434 k = 0.0619 0.1474-0.0000 ( 3878 PWs) bands (ev): -18.9223 -18.9223 -18.7659 -18.7659 -5.7371 -5.7371 -5.3346 -5.3346 -3.9824 -3.9824 -3.5437 -3.5437 -3.4099 -3.4099 -3.0809 -3.0809 -0.3253 -0.3253 4.1619 4.1619 6.5239 6.5239 7.2258 7.2258 8.0651 8.0651 8.3748 8.3748 10.0201 10.0201 10.4725 10.4725 11.5423 11.5423 11.8279 11.8279 k = 0.0697 0.1658-0.0000 ( 3876 PWs) bands (ev): -18.9212 -18.9212 -18.7666 -18.7666 -5.7357 -5.7357 -5.3418 -5.3418 -3.9803 -3.9803 -3.5486 -3.5486 -3.4203 -3.4203 -3.0813 -3.0813 -0.2971 -0.2971 4.1870 4.1870 6.4535 6.4535 7.2139 7.2139 8.1464 8.1464 8.3938 8.3938 9.9319 9.9319 10.4894 10.4894 11.5013 11.5013 11.7446 11.7446 k = 0.0774 0.1843-0.0000 ( 3872 PWs) bands (ev): -18.9200 -18.9200 -18.7674 -18.7674 -5.7341 -5.7341 -5.3496 -5.3496 -3.9780 -3.9780 -3.5548 -3.5548 -3.4304 -3.4304 -3.0818 -3.0818 -0.2669 -0.2669 4.2146 4.2146 6.3859 6.3859 7.2009 7.2009 8.2248 8.2248 8.4128 8.4128 9.8467 9.8467 10.5090 10.5090 11.4637 11.4637 11.6639 11.6639 k = 0.0851 0.2027-0.0000 ( 3878 PWs) bands (ev): -18.9187 -18.9187 -18.7683 -18.7683 -5.7324 -5.7324 -5.3581 -5.3581 -3.9754 -3.9754 -3.5624 -3.5624 -3.4397 -3.4397 -3.0824 -3.0824 -0.2352 -0.2352 4.2445 4.2445 6.3215 6.3215 7.1869 7.1869 8.2993 8.2993 8.4308 8.4308 9.7664 9.7664 10.5314 10.5314 11.4299 11.4299 11.5868 11.5868 k = 0.0929 0.2211-0.0000 ( 3876 PWs) bands (ev): -18.9173 -18.9173 -18.7692 -18.7692 -5.7306 -5.7306 -5.3671 -5.3671 -3.9726 -3.9726 -3.5716 -3.5716 -3.4480 -3.4480 -3.0832 -3.0832 -0.2022 -0.2022 4.2766 4.2766 6.2607 6.2607 7.1721 7.1721 8.3683 8.3683 8.4472 8.4472 9.6925 9.6925 10.5564 10.5564 11.4001 11.4001 11.5135 11.5135 k = 0.1006 0.2395-0.0000 ( 3874 PWs) bands (ev): -18.9158 -18.9158 -18.7703 -18.7703 -5.7286 -5.7286 -5.3766 -5.3766 -3.9695 -3.9695 -3.5823 -3.5823 -3.4548 -3.4548 -3.0841 -3.0841 -0.1685 -0.1685 4.3107 4.3107 6.2038 6.2038 7.1564 7.1564 8.4266 8.4266 8.4648 8.4648 9.6271 9.6271 10.5842 10.5842 11.3742 11.3742 11.4446 11.4446 k = 0.1084 0.2580-0.0000 ( 3878 PWs) bands (ev): -18.9142 -18.9142 -18.7714 -18.7714 -5.7264 -5.7264 -5.3866 -5.3866 -3.9661 -3.9661 -3.5946 -3.5946 -3.4602 -3.4602 -3.0852 -3.0852 -0.1343 -0.1343 4.3467 4.3467 6.1512 6.1512 7.1401 7.1401 8.4515 8.4515 8.5038 8.5038 9.5721 9.5721 10.6144 10.6144 11.3500 11.3500 11.3823 11.3823 k = 0.1161 0.2764-0.0000 ( 3870 PWs) bands (ev): -18.9125 -18.9125 -18.7726 -18.7726 -5.7241 -5.7241 -5.3970 -5.3970 -3.9624 -3.9624 -3.6081 -3.6081 -3.4642 -3.4642 -3.0864 -3.0864 -0.1001 -0.1001 4.3842 4.3842 6.1030 6.1030 7.1232 7.1232 8.4518 8.4518 8.5529 8.5529 9.5293 9.5293 10.6470 10.6470 11.3094 11.3094 11.3449 11.3449 k = 0.1238 0.2948-0.0000 ( 3870 PWs) bands (ev): -18.9107 -18.9107 -18.7739 -18.7739 -5.7217 -5.7217 -5.4076 -5.4076 -3.9585 -3.9585 -3.6226 -3.6226 -3.4668 -3.4668 -3.0879 -3.0879 -0.0662 -0.0662 4.4230 4.4230 6.0597 6.0597 7.1060 7.1060 8.4406 8.4406 8.5970 8.5970 9.5003 9.5003 10.6812 10.6812 11.2544 11.2544 11.3304 11.3304 k = 0.1316 0.3132-0.0000 ( 3870 PWs) bands (ev): -18.9088 -18.9088 -18.7753 -18.7753 -5.7192 -5.7192 -5.4185 -5.4185 -3.9543 -3.9543 -3.6377 -3.6377 -3.4683 -3.4683 -3.0897 -3.0897 -0.0330 -0.0330 4.4629 4.4629 6.0213 6.0213 7.0885 7.0885 8.4192 8.4192 8.6338 8.6338 9.4857 9.4857 10.7164 10.7164 11.2013 11.2013 11.3226 11.3226 k = 0.1393 0.3317-0.0000 ( 3876 PWs) bands (ev): -18.9069 -18.9069 -18.7767 -18.7767 -5.7166 -5.7166 -5.4295 -5.4295 -3.9498 -3.9498 -3.6533 -3.6533 -3.4688 -3.4688 -3.0916 -3.0916 -0.0007 -0.0007 4.5036 4.5036 5.9880 5.9880 7.0709 7.0709 8.3883 8.3883 8.6627 8.6627 9.4853 9.4853 10.7511 10.7511 11.1519 11.1519 11.3197 11.3197 k = 0.1471 0.3501-0.0000 ( 3884 PWs) bands (ev): -18.9049 -18.9049 -18.7782 -18.7782 -5.7139 -5.7139 -5.4406 -5.4406 -3.9451 -3.9451 -3.6690 -3.6690 -3.4684 -3.4684 -3.0939 -3.0939 0.0302 0.0302 4.5447 4.5447 5.9601 5.9601 7.0533 7.0533 8.3491 8.3491 8.6834 8.6834 9.4978 9.4978 10.7833 10.7833 11.1066 11.1066 11.3214 11.3215 k = 0.1548 0.3685-0.0000 ( 3884 PWs) bands (ev): -18.9028 -18.9028 -18.7798 -18.7798 -5.7110 -5.7110 -5.4516 -5.4516 -3.9400 -3.9400 -3.6846 -3.6846 -3.4672 -3.4672 -3.0964 -3.0964 0.0596 0.0596 4.5859 4.5859 5.9375 5.9375 7.0359 7.0359 8.3035 8.3035 8.6959 8.6959 9.5215 9.5215 10.8103 10.8103 11.0654 11.0654 11.3277 11.3277 k = 0.1625 0.3869-0.0000 ( 3892 PWs) bands (ev): -18.9007 -18.9007 -18.7814 -18.7814 -5.7081 -5.7081 -5.4626 -5.4626 -3.9347 -3.9347 -3.7000 -3.7000 -3.4654 -3.4654 -3.0991 -3.0991 0.0872 0.0872 4.6268 4.6268 5.9205 5.9205 7.0188 7.0188 8.2535 8.2535 8.7004 8.7004 9.5542 9.5542 10.8291 10.8291 11.0285 11.0285 11.3381 11.3381 k = 0.1703 0.4054-0.0000 ( 3884 PWs) bands (ev): -18.8986 -18.8986 -18.7832 -18.7832 -5.7051 -5.7051 -5.4733 -5.4733 -3.9291 -3.9291 -3.7150 -3.7150 -3.4629 -3.4629 -3.1022 -3.1022 0.1127 0.1127 4.6670 4.6670 5.9090 5.9090 7.0022 7.0022 8.2010 8.2010 8.6974 8.6974 9.5939 9.5939 10.8364 10.8364 10.9956 10.9956 11.3516 11.3516 k = 0.1780 0.4238-0.0000 ( 3898 PWs) bands (ev): -18.8964 -18.8964 -18.7850 -18.7850 -5.7021 -5.7021 -5.4837 -5.4837 -3.9233 -3.9233 -3.7294 -3.7294 -3.4600 -3.4600 -3.1055 -3.1055 0.1360 0.1360 4.7060 4.7060 5.9031 5.9031 6.9861 6.9861 8.1478 8.1478 8.6873 8.6873 9.6389 9.6389 10.8306 10.8306 10.9661 10.9661 11.3577 11.3577 k = 0.1858 0.4422-0.0000 ( 3894 PWs) bands (ev): -18.8942 -18.8942 -18.7868 -18.7868 -5.6990 -5.6990 -5.4938 -5.4938 -3.9172 -3.9172 -3.7432 -3.7432 -3.4566 -3.4566 -3.1091 -3.1091 0.1570 0.1570 4.7434 4.7434 5.9027 5.9027 6.9708 6.9708 8.0955 8.0955 8.6707 8.6707 9.6874 9.6874 10.8114 10.8114 10.9397 10.9397 11.3445 11.3445 k = 0.1935 0.4607-0.0000 ( 3898 PWs) bands (ev): -18.8920 -18.8920 -18.7887 -18.7887 -5.6959 -5.6959 -5.5034 -5.5034 -3.9110 -3.9110 -3.7562 -3.7562 -3.4528 -3.4528 -3.1129 -3.1129 0.1755 0.1755 4.7787 4.7787 5.9077 5.9077 6.9563 6.9563 8.0453 8.0453 8.6483 8.6483 9.7381 9.7381 10.7796 10.7796 10.9163 10.9163 11.3279 11.3279 k = 0.2012 0.4791-0.0000 ( 3894 PWs) bands (ev): -18.8897 -18.8897 -18.7907 -18.7907 -5.6928 -5.6928 -5.5125 -5.5125 -3.9047 -3.9047 -3.7683 -3.7683 -3.4486 -3.4486 -3.1170 -3.1170 0.1914 0.1914 4.8113 4.8113 5.9182 5.9182 6.9428 6.9428 7.9986 7.9986 8.6208 8.6208 9.7895 9.7895 10.7364 10.7364 10.8969 10.8969 11.3103 11.3103 k = 0.2090 0.4975-0.0000 ( 3894 PWs) bands (ev): -18.8875 -18.8875 -18.7927 -18.7927 -5.6897 -5.6897 -5.5209 -5.5209 -3.8984 -3.8984 -3.7795 -3.7795 -3.4441 -3.4441 -3.1213 -3.1213 0.2047 0.2047 4.8407 4.8407 5.9338 5.9338 6.9303 6.9303 7.9562 7.9562 8.5888 8.5888 9.8406 9.8406 10.6834 10.6834 10.8818 10.8818 11.2911 11.2911 k = 0.2167 0.5159-0.0000 ( 3892 PWs) bands (ev): -18.8852 -18.8852 -18.7947 -18.7947 -5.6866 -5.6866 -5.5286 -5.5286 -3.8923 -3.8923 -3.7894 -3.7894 -3.4394 -3.4394 -3.1259 -3.1259 0.2155 0.2155 4.8664 4.8664 5.9545 5.9545 6.9190 6.9190 7.9193 7.9193 8.5531 8.5531 9.8902 9.8902 10.6225 10.6225 10.8712 10.8712 11.2695 11.2695 k = 0.2245 0.5344-0.0000 ( 3894 PWs) bands (ev): -18.8830 -18.8830 -18.7968 -18.7968 -5.6837 -5.6837 -5.5356 -5.5356 -3.8865 -3.8865 -3.7979 -3.7979 -3.4344 -3.4344 -3.1307 -3.1307 0.2236 0.2236 4.8878 4.8878 5.9800 5.9800 6.9089 6.9089 7.8885 7.8885 8.5144 8.5144 9.9371 9.9371 10.5551 10.5551 10.8650 10.8650 11.2446 11.2446 k = 0.2322 0.5528-0.0000 ( 3908 PWs) bands (ev): -18.8807 -18.8807 -18.7990 -18.7990 -5.6809 -5.6809 -5.5417 -5.5417 -3.8815 -3.8815 -3.8045 -3.8045 -3.4294 -3.4294 -3.1357 -3.1357 0.2293 0.2293 4.9045 4.9045 6.0099 6.0099 6.9001 6.9001 7.8647 7.8647 8.4732 8.4732 9.9803 9.9803 10.4828 10.4828 10.8630 10.8630 11.2165 11.2165 k = 0.2399 0.5712-0.0000 ( 3904 PWs) bands (ev): -18.8785 -18.8785 -18.8011 -18.8011 -5.6782 -5.6782 -5.5469 -5.5469 -3.8777 -3.8777 -3.8089 -3.8089 -3.4241 -3.4241 -3.1409 -3.1409 0.2325 0.2325 4.9162 4.9162 6.0441 6.0441 6.8927 6.8927 7.8483 7.8483 8.4302 8.4302 10.0185 10.0185 10.4066 10.4066 10.8652 10.8652 11.1856 11.1856 k = 0.2477 0.5896-0.0000 ( 3902 PWs) bands (ev): -18.8763 -18.8763 -18.8033 -18.8033 -5.6757 -5.6757 -5.5512 -5.5512 -3.8755 -3.8755 -3.8107 -3.8107 -3.4189 -3.4189 -3.1463 -3.1463 0.2334 0.2334 4.9224 4.9224 6.0820 6.0820 6.8867 6.8867 7.8400 7.8400 8.3859 8.3859 10.0503 10.0503 10.3277 10.3277 10.8713 10.8713 11.1534 11.1534 k = 0.2554 0.6081-0.0000 ( 3898 PWs) bands (ev): -18.8741 -18.8741 -18.8056 -18.8056 -5.6733 -5.6733 -5.5545 -5.5545 -3.8751 -3.8751 -3.8096 -3.8096 -3.4136 -3.4136 -3.1518 -3.1518 0.2321 0.2321 4.9230 4.9230 6.1234 6.1234 6.8822 6.8822 7.8400 7.8400 8.3410 8.3410 10.0739 10.0739 10.2470 10.2470 10.8813 10.8813 11.1221 11.1221 k = 0.2631 0.6265-0.0000 ( 3888 PWs) bands (ev): -18.8720 -18.8720 -18.8078 -18.8078 -5.6711 -5.6711 -5.5569 -5.5569 -3.8763 -3.8763 -3.8060 -3.8060 -3.4083 -3.4083 -3.1574 -3.1574 0.2287 0.2287 4.9179 4.9179 6.1679 6.1679 6.8792 6.8792 7.8485 7.8485 8.2960 8.2960 10.0861 10.0861 10.1668 10.1668 10.8950 10.8950 11.0944 11.0944 k = 0.2709 0.6449-0.0000 ( 3908 PWs) bands (ev): -18.8699 -18.8699 -18.8101 -18.8101 -5.6690 -5.6690 -5.5583 -5.5583 -3.8783 -3.8783 -3.8005 -3.8005 -3.4031 -3.4031 -3.1631 -3.1631 0.2234 0.2234 4.9072 4.9072 6.2149 6.2149 6.8778 6.8778 7.8655 7.8655 8.2512 8.2512 10.0649 10.0649 10.1087 10.1087 10.9119 10.9119 11.0734 11.0734 k = 0.2786 0.6633-0.0000 ( 3908 PWs) bands (ev): -18.8678 -18.8678 -18.8123 -18.8123 -5.6669 -5.6669 -5.5589 -5.5589 -3.8808 -3.8808 -3.7937 -3.7937 -3.3980 -3.3980 -3.1689 -3.1689 0.2164 0.2164 4.8910 4.8910 6.2640 6.2640 6.8779 6.8779 7.8910 7.8910 8.2073 8.2073 9.9894 9.9894 10.0929 10.0929 10.9319 10.9319 11.0616 11.0616 k = 0.2864 0.6818-0.0000 ( 3906 PWs) bands (ev): -18.8658 -18.8658 -18.8146 -18.8146 -5.6649 -5.6649 -5.5587 -5.5587 -3.8832 -3.8832 -3.7860 -3.7860 -3.3931 -3.3931 -3.1747 -3.1747 0.2078 0.2078 4.8696 4.8696 6.3148 6.3148 6.8795 6.8795 7.9248 7.9248 8.1645 8.1645 9.9070 9.9070 10.0724 10.0724 10.9545 10.9545 11.0608 11.0608 k = 0.2941 0.7002-0.0000 ( 3906 PWs) bands (ev): -18.8638 -18.8638 -18.8169 -18.8169 -5.6629 -5.6629 -5.5578 -5.5578 -3.8853 -3.8853 -3.7777 -3.7777 -3.3884 -3.3884 -3.1805 -3.1805 0.1977 0.1977 4.8434 4.8434 6.3666 6.3666 6.8827 6.8827 7.9663 7.9663 8.1234 8.1234 9.8244 9.8244 10.0419 10.0419 10.9796 10.9796 11.0718 11.0718 k = 0.2941 0.7002-0.0000 ( 3906 PWs) bands (ev): -18.8638 -18.8638 -18.8169 -18.8169 -5.6629 -5.6629 -5.5578 -5.5578 -3.8853 -3.8853 -3.7777 -3.7777 -3.3884 -3.3884 -3.1805 -3.1805 0.1977 0.1977 4.8434 4.8434 6.3666 6.3666 6.8827 6.8827 7.9663 7.9663 8.1234 8.1234 9.8244 9.8244 10.0419 10.0419 10.9796 10.9796 11.0718 11.0718 k = 0.2745 0.7002-0.0000 ( 3903 PWs) bands (ev): -18.8646 -18.8646 -18.8159 -18.8159 -5.6637 -5.6637 -5.5583 -5.5583 -3.8846 -3.8846 -3.7810 -3.7810 -3.3900 -3.3900 -3.1784 -3.1784 0.2017 0.2017 4.8531 4.8531 6.3477 6.3477 6.8814 6.8814 7.9474 7.9474 8.1404 8.1404 9.8565 9.8565 10.0540 10.0540 10.9682 10.9682 11.0695 11.0695 k = 0.2549 0.7002-0.0000 ( 3898 PWs) bands (ev): -18.8656 -18.8656 -18.8148 -18.8148 -5.6642 -5.6642 -5.5587 -5.5587 -3.8839 -3.8839 -3.7843 -3.7843 -3.3913 -3.3913 -3.1763 -3.1763 0.2055 0.2055 4.8605 4.8605 6.3308 6.3308 6.8807 6.8807 7.9268 7.9268 8.1589 8.1589 9.8898 9.8898 10.0634 10.0634 10.9530 10.9530 11.0770 11.0770 k = 0.2353 0.7002-0.0000 ( 3888 PWs) bands (ev): -18.8667 -18.8667 -18.8136 -18.8136 -5.6647 -5.6647 -5.5592 -5.5592 -3.8832 -3.8832 -3.7877 -3.7877 -3.3922 -3.3922 -3.1745 -3.1745 0.2092 0.2092 4.8656 4.8656 6.3162 6.3162 6.8804 6.8804 7.9060 7.9060 8.1770 8.1770 9.9238 9.9238 10.0702 10.0702 10.9328 10.9328 11.0958 11.0958 k = 0.2157 0.7002-0.0000 ( 3883 PWs) bands (ev): -18.8678 -18.8678 -18.8124 -18.8124 -5.6649 -5.6649 -5.5598 -5.5598 -3.8826 -3.8826 -3.7912 -3.7912 -3.3928 -3.3928 -3.1728 -3.1728 0.2127 0.2127 4.8687 4.8687 6.3041 6.3041 6.8804 6.8804 7.8860 7.8860 8.1937 8.1937 9.9577 9.9577 10.0750 10.0750 10.9084 10.9084 11.1255 11.1255 k = 0.1961 0.7002-0.0000 ( 3891 PWs) bands (ev): -18.8690 -18.8690 -18.8111 -18.8111 -5.6650 -5.6650 -5.5605 -5.5605 -3.8820 -3.8820 -3.7946 -3.7946 -3.3931 -3.3931 -3.1714 -3.1714 0.2161 0.2161 4.8699 4.8699 6.2944 6.2944 6.8808 6.8808 7.8671 7.8671 8.2086 8.2086 9.9899 9.9899 10.0794 10.0794 10.8812 10.8812 11.1648 11.1648 k = 0.1765 0.7002-0.0000 ( 3891 PWs) bands (ev): -18.8701 -18.8701 -18.8099 -18.8099 -5.6648 -5.6648 -5.5613 -5.5613 -3.8814 -3.8814 -3.7979 -3.7979 -3.3930 -3.3930 -3.1702 -3.1702 0.2192 0.2192 4.8695 4.8695 6.2869 6.2869 6.8814 6.8814 7.8496 7.8496 8.2213 8.2213 10.0169 10.0169 10.0870 10.0870 10.8529 10.8529 11.2121 11.2121 k = 0.1569 0.7002-0.0000 ( 3898 PWs) bands (ev): -18.8712 -18.8712 -18.8088 -18.8088 -5.6646 -5.6646 -5.5621 -5.5621 -3.8808 -3.8808 -3.8011 -3.8011 -3.3928 -3.3928 -3.1692 -3.1692 0.2220 0.2220 4.8679 4.8679 6.2814 6.2814 6.8821 6.8821 7.8338 7.8338 8.2319 8.2319 10.0334 10.0334 10.1030 10.1030 10.8247 10.8247 11.2659 11.2659 k = 0.1373 0.7002-0.0000 ( 3900 PWs) bands (ev): -18.8721 -18.8721 -18.8077 -18.8077 -5.6642 -5.6642 -5.5630 -5.5630 -3.8803 -3.8803 -3.8040 -3.8040 -3.3923 -3.3923 -3.1684 -3.1684 0.2247 0.2247 4.8654 4.8654 6.2776 6.2776 6.8830 6.8830 7.8197 7.8197 8.2405 8.2405 10.0389 10.0389 10.1277 10.1277 10.7978 10.7978 11.3245 11.3245 k = 0.1176 0.7002-0.0000 ( 3900 PWs) bands (ev): -18.8730 -18.8730 -18.8068 -18.8068 -5.6637 -5.6637 -5.5639 -5.5639 -3.8798 -3.8798 -3.8067 -3.8067 -3.3918 -3.3918 -3.1679 -3.1679 0.2270 0.2270 4.8624 4.8624 6.2751 6.2751 6.8839 6.8839 7.8074 7.8074 8.2473 8.2473 10.0387 10.0387 10.1555 10.1555 10.7729 10.7729 11.3865 11.3865 k = 0.0980 0.7002-0.0000 ( 3902 PWs) bands (ev): -18.8738 -18.8738 -18.8060 -18.8060 -5.6631 -5.6631 -5.5648 -5.5648 -3.8793 -3.8793 -3.8092 -3.8092 -3.3911 -3.3911 -3.1674 -3.1674 0.2290 0.2290 4.8592 4.8592 6.2737 6.2737 6.8847 6.8847 7.7969 7.7969 8.2525 8.2525 10.0363 10.0363 10.1826 10.1826 10.7508 10.7508 11.4501 11.4501 k = 0.0784 0.7002-0.0000 ( 3897 PWs) bands (ev): -18.8744 -18.8744 -18.8053 -18.8053 -5.6626 -5.6626 -5.5656 -5.5656 -3.8789 -3.8789 -3.8112 -3.8112 -3.3905 -3.3905 -3.1672 -3.1672 0.2307 0.2307 4.8561 4.8561 6.2730 6.2730 6.8855 6.8855 7.7884 7.7884 8.2564 8.2564 10.0333 10.0333 10.2069 10.2069 10.7320 10.7320 11.5134 11.5134 k = 0.0588 0.7002-0.0000 ( 3895 PWs) bands (ev): -18.8750 -18.8750 -18.8047 -18.8047 -5.6621 -5.6621 -5.5663 -5.5663 -3.8786 -3.8786 -3.8128 -3.8128 -3.3900 -3.3900 -3.1670 -3.1670 0.2320 0.2320 4.8534 4.8534 6.2727 6.2727 6.8862 6.8862 7.7817 7.7817 8.2591 8.2591 10.0305 10.0305 10.2271 10.2271 10.7171 10.7171 11.5738 11.5738 k = 0.0392 0.7002-0.0000 ( 3889 PWs) bands (ev): -18.8753 -18.8753 -18.8043 -18.8043 -5.6618 -5.6618 -5.5668 -5.5668 -3.8784 -3.8784 -3.8140 -3.8140 -3.3896 -3.3896 -3.1668 -3.1668 0.2330 0.2330 4.8514 4.8514 6.2727 6.2727 6.8867 6.8867 7.7770 7.7770 8.2609 8.2609 10.0282 10.0282 10.2422 10.2422 10.7062 10.7062 11.6268 11.6268 k = 0.0196 0.7002-0.0000 ( 3890 PWs) bands (ev): -18.8756 -18.8756 -18.8041 -18.8041 -5.6615 -5.6615 -5.5671 -5.5671 -3.8783 -3.8783 -3.8147 -3.8147 -3.3893 -3.3893 -3.1668 -3.1668 0.2336 0.2336 4.8501 4.8501 6.2727 6.2727 6.8870 6.8870 7.7742 7.7742 8.2619 8.2619 10.0268 10.0268 10.2515 10.2515 10.6996 10.6996 11.6654 11.6654 k = 0.0000 0.7002-0.0000 ( 3886 PWs) bands (ev): -18.8756 -18.8756 -18.8040 -18.8040 -5.6614 -5.6614 -5.5672 -5.5672 -3.8782 -3.8782 -3.8150 -3.8150 -3.3892 -3.3892 -3.1668 -3.1668 0.2338 0.2338 4.8496 4.8496 6.2728 6.2728 6.8871 6.8871 7.7732 7.7732 8.2622 8.2622 10.0263 10.0263 10.2547 10.2547 10.6973 10.6973 11.6799 11.6799 k = 0.0000 0.7002-0.0000 ( 3886 PWs) bands (ev): -18.8756 -18.8756 -18.8040 -18.8040 -5.6614 -5.6614 -5.5672 -5.5672 -3.8782 -3.8782 -3.8150 -3.8150 -3.3892 -3.3892 -3.1668 -3.1668 0.2338 0.2338 4.8496 4.8496 6.2728 6.2728 6.8871 6.8871 7.7732 7.7732 8.2622 8.2622 10.0263 10.0263 10.2547 10.2547 10.6973 10.6973 11.6799 11.6799 k = 0.0000 0.7002 0.0199 ( 3888 PWs) bands (ev): -18.8755 -18.8755 -18.8040 -18.8040 -5.6615 -5.6615 -5.5673 -5.5673 -3.8788 -3.8788 -3.8144 -3.8144 -3.3900 -3.3900 -3.1674 -3.1674 0.2346 0.2346 4.8455 4.8455 6.2743 6.2743 6.8842 6.8842 7.7759 7.7759 8.2607 8.2607 10.0345 10.0345 10.2574 10.2574 10.6876 10.6876 11.6808 11.6808 k = 0.0000 0.7002 0.0398 ( 3892 PWs) bands (ev): -18.8752 -18.8752 -18.8038 -18.8038 -5.6616 -5.6616 -5.5674 -5.5674 -3.8806 -3.8806 -3.8127 -3.8127 -3.3925 -3.3925 -3.1692 -3.1692 0.2369 0.2369 4.8331 4.8331 6.2788 6.2788 6.8757 6.8757 7.7840 7.7840 8.2562 8.2562 10.0583 10.0583 10.2662 10.2662 10.6592 10.6592 11.6834 11.6834 k = 0.0000 0.7002 0.0596 ( 3894 PWs) bands (ev): -18.8747 -18.8747 -18.8035 -18.8035 -5.6617 -5.6617 -5.5677 -5.5677 -3.8833 -3.8833 -3.8100 -3.8100 -3.3965 -3.3965 -3.1721 -3.1721 0.2407 0.2407 4.8124 4.8124 6.2864 6.2864 6.8623 6.8623 7.7972 7.7972 8.2488 8.2488 10.0944 10.0944 10.2834 10.2834 10.6149 10.6149 11.6877 11.6877 k = 0.0000 0.7002 0.0795 ( 3898 PWs) bands (ev): -18.8739 -18.8739 -18.8031 -18.8031 -5.6619 -5.6619 -5.5680 -5.5680 -3.8868 -3.8868 -3.8066 -3.8066 -3.4021 -3.4021 -3.1763 -3.1763 0.2461 0.2461 4.7835 4.7835 6.2968 6.2968 6.8450 6.8450 7.8151 7.8151 8.2390 8.2390 10.1363 10.1363 10.3140 10.3140 10.5580 10.5580 11.6936 11.6936 k = 0.0000 0.7002 0.0994 ( 3892 PWs) bands (ev): -18.8729 -18.8729 -18.8027 -18.8027 -5.6622 -5.6622 -5.5685 -5.5685 -3.8909 -3.8909 -3.8025 -3.8025 -3.4093 -3.4093 -3.1815 -3.1815 0.2530 0.2530 4.7464 4.7464 6.3099 6.3099 6.8251 6.8251 7.8371 7.8371 8.2272 8.2272 10.1748 10.1748 10.3646 10.3646 10.4928 10.4928 11.7010 11.7010 k = 0.0000 0.7002 0.1193 ( 3892 PWs) bands (ev): -18.8718 -18.8718 -18.8021 -18.8021 -5.6626 -5.6626 -5.5692 -5.5692 -3.8954 -3.8954 -3.7980 -3.7980 -3.4178 -3.4178 -3.1877 -3.1877 0.2615 0.2615 4.7012 4.7012 6.3256 6.3256 6.8041 6.8041 7.8620 7.8620 8.2145 8.2145 10.2043 10.2043 10.4063 10.4063 10.4545 10.4545 11.7096 11.7096 k = 0.0000 0.7002 0.1392 ( 3902 PWs) bands (ev): -18.8704 -18.8704 -18.8014 -18.8014 -5.6630 -5.6630 -5.5699 -5.5699 -3.9004 -3.9004 -3.7931 -3.7931 -3.4277 -3.4277 -3.1949 -3.1949 0.2716 0.2716 4.6483 4.6483 6.3435 6.3435 6.7833 6.7833 7.8878 7.8878 8.2026 8.2026 10.2257 10.2257 10.3377 10.3377 10.5439 10.5439 11.7193 11.7193 k = 0.0000 0.7002 0.1591 ( 3908 PWs) bands (ev): -18.8689 -18.8689 -18.8007 -18.8007 -5.6636 -5.6636 -5.5709 -5.5709 -3.9056 -3.9056 -3.7879 -3.7879 -3.4388 -3.4388 -3.2029 -3.2029 0.2832 0.2832 4.5879 4.5879 6.3630 6.3630 6.7642 6.7642 7.9115 7.9115 8.1943 8.1943 10.2351 10.2351 10.2666 10.2666 10.6566 10.6566 11.7302 11.7302 k = 0.0000 0.7002 0.1789 ( 3908 PWs) bands (ev): -18.8671 -18.8671 -18.7998 -18.7998 -5.6642 -5.6642 -5.5720 -5.5720 -3.9110 -3.9110 -3.7825 -3.7825 -3.4511 -3.4511 -3.2117 -3.2117 0.2964 0.2964 4.5204 4.5204 6.3836 6.3836 6.7482 6.7482 7.9282 7.9282 8.1942 8.1942 10.1730 10.1730 10.2626 10.2626 10.7815 10.7815 11.7423 11.7423 k = 0.0000 0.7002 0.1988 ( 3914 PWs) bands (ev): -18.8652 -18.8652 -18.7989 -18.7989 -5.6650 -5.6650 -5.5734 -5.5734 -3.9165 -3.9165 -3.7770 -3.7770 -3.4643 -3.4643 -3.2212 -3.2212 0.3112 0.3112 4.4464 4.4464 6.4041 6.4041 6.7367 6.7367 7.9330 7.9330 8.2069 8.2069 10.0935 10.0935 10.2738 10.2738 10.9148 10.9148 11.7564 11.7564 k = 0.0000 0.7002 0.2187 ( 3910 PWs) bands (ev): -18.8632 -18.8632 -18.7979 -18.7979 -5.6659 -5.6659 -5.5750 -5.5750 -3.9222 -3.9222 -3.7713 -3.7713 -3.4785 -3.4785 -3.2313 -3.2313 0.3276 0.3276 4.3664 4.3664 6.4235 6.4235 6.7311 6.7311 7.9237 7.9237 8.2342 8.2342 10.0142 10.0142 10.2837 10.2837 11.0532 11.0532 11.7735 11.7735 k = 0.0000 0.7002 0.2386 ( 3902 PWs) bands (ev): -18.8609 -18.8609 -18.7969 -18.7969 -5.6669 -5.6669 -5.5768 -5.5768 -3.9278 -3.9278 -3.7655 -3.7655 -3.4933 -3.4933 -3.2418 -3.2418 0.3456 0.3456 4.2812 4.2812 6.4405 6.4405 6.7329 6.7329 7.9022 7.9022 8.2737 8.2737 9.9367 9.9367 10.2913 10.2913 11.1930 11.1930 11.7959 11.7959 k = 0.0000 0.7002 0.2585 ( 3906 PWs) bands (ev): -18.8585 -18.8585 -18.7958 -18.7958 -5.6681 -5.6681 -5.5789 -5.5789 -3.9335 -3.9335 -3.7597 -3.7597 -3.5087 -3.5087 -3.2527 -3.2527 0.3653 0.3653 4.1913 4.1913 6.4539 6.4539 6.7428 6.7428 7.8718 7.8718 8.3216 8.3216 9.8619 9.8619 10.2962 10.2962 11.3289 11.3289 11.8275 11.8275 k = 0.0000 0.7002 0.2783 ( 3900 PWs) bands (ev): -18.8560 -18.8560 -18.7947 -18.7947 -5.6694 -5.6694 -5.5813 -5.5813 -3.9391 -3.9391 -3.7540 -3.7540 -3.5245 -3.5245 -3.2638 -3.2638 0.3866 0.3866 4.0974 4.0974 6.4636 6.4636 6.7612 6.7612 7.8350 7.8350 8.3745 8.3745 9.7906 9.7906 10.2982 10.2982 11.4536 11.4536 11.8742 11.8742 k = 0.0000 0.7002 0.2982 ( 3902 PWs) bands (ev): -18.8534 -18.8534 -18.7935 -18.7935 -5.6708 -5.6708 -5.5840 -5.5840 -3.9446 -3.9446 -3.7483 -3.7483 -3.5405 -3.5405 -3.2752 -3.2752 0.4097 0.4097 4.0001 4.0001 6.4697 6.4697 6.7874 6.7874 7.7937 7.7937 8.4297 8.4297 9.7239 9.7239 10.2971 10.2971 11.5579 11.5579 11.9428 11.9428 k = 0.0000 0.7002 0.3181 ( 3892 PWs) bands (ev): -18.8506 -18.8506 -18.7924 -18.7924 -5.6724 -5.6724 -5.5870 -5.5870 -3.9499 -3.9499 -3.7428 -3.7428 -3.5565 -3.5565 -3.2867 -3.2867 0.4344 0.4344 3.9002 3.9002 6.4732 6.4732 6.8201 6.8201 7.7491 7.7491 8.4849 8.4849 9.6628 9.6628 10.2928 10.2928 11.6373 11.6373 12.0187 12.0187 k = 0.0000 0.7002 0.3380 ( 3898 PWs) bands (ev): -18.8478 -18.8478 -18.7912 -18.7912 -5.6742 -5.6742 -5.5904 -5.5904 -3.9550 -3.9550 -3.7377 -3.7377 -3.5722 -3.5722 -3.2982 -3.2982 0.4608 0.4608 3.7981 3.7981 6.4750 6.4750 6.8580 6.8580 7.7020 7.7020 8.5376 8.5376 9.6087 9.6087 10.2854 10.2854 11.6967 11.6967 12.0307 12.0307 k = 0.0000 0.7002 0.3579 ( 3900 PWs) bands (ev): -18.8449 -18.8449 -18.7900 -18.7900 -5.6761 -5.6761 -5.5940 -5.5940 -3.9598 -3.9598 -3.7332 -3.7332 -3.5873 -3.5873 -3.3097 -3.3097 0.4890 0.4890 3.6944 3.6944 6.4761 6.4761 6.9000 6.9000 7.6531 7.6531 8.5853 8.5853 9.5633 9.5633 10.2751 10.2751 11.7445 11.7445 12.0385 12.0385 k = 0.0000 0.7002 0.3777 ( 3900 PWs) bands (ev): -18.8419 -18.8419 -18.7888 -18.7888 -5.6781 -5.6781 -5.5980 -5.5980 -3.9643 -3.9643 -3.7296 -3.7296 -3.6015 -3.6015 -3.3212 -3.3212 0.5189 0.5189 3.5896 3.5896 6.4769 6.4769 6.9449 6.9449 7.6029 7.6029 8.6254 8.6254 9.5286 9.5286 10.2623 10.2623 11.7871 11.7871 12.0501 12.0501 k = 0.0000 0.7002 0.3976 ( 3902 PWs) bands (ev): -18.8388 -18.8388 -18.7877 -18.7877 -5.6802 -5.6802 -5.6023 -5.6023 -3.9684 -3.9684 -3.7274 -3.7274 -3.6140 -3.6140 -3.3325 -3.3325 0.5507 0.5507 3.4842 3.4842 6.4779 6.4779 6.9921 6.9921 7.5518 7.5518 8.6551 8.6551 9.5064 9.5064 10.2474 10.2474 11.8278 11.8278 12.0658 12.0658 k = 0.0000 0.7002 0.4175 ( 3904 PWs) bands (ev): -18.8357 -18.8357 -18.7866 -18.7866 -5.6824 -5.6824 -5.6069 -5.6069 -3.9721 -3.9721 -3.7273 -3.7273 -3.6242 -3.6242 -3.3437 -3.3437 0.5843 0.5843 3.3784 3.3784 6.4794 6.4794 7.0410 7.0410 7.5003 7.5003 8.6723 8.6723 9.4982 9.4982 10.2310 10.2310 11.8682 11.8682 12.0858 12.0858 k = 0.0000 0.7002 0.4374 ( 3908 PWs) bands (ev): -18.8326 -18.8326 -18.7856 -18.7856 -5.6847 -5.6847 -5.6118 -5.6118 -3.9753 -3.9753 -3.7299 -3.7299 -3.6313 -3.6313 -3.3547 -3.3547 0.6197 0.6197 3.2727 3.2727 6.4815 6.4815 7.0909 7.0909 7.4489 7.4489 8.6761 8.6761 9.5042 9.5042 10.2134 10.2134 11.9091 11.9091 12.1098 12.1098 k = 0.0000 0.7002 0.4573 ( 3906 PWs) bands (ev): -18.8294 -18.8294 -18.7846 -18.7846 -5.6871 -5.6871 -5.6169 -5.6169 -3.9780 -3.9780 -3.7355 -3.7355 -3.6350 -3.6350 -3.3655 -3.3655 0.6569 0.6569 3.1674 3.1674 6.4844 6.4844 7.1412 7.1412 7.3979 7.3979 8.6672 8.6672 9.5231 9.5231 10.1952 10.1952 11.9505 11.9505 12.1378 12.1378 k = 0.0000 0.7002 0.4772 ( 3904 PWs) bands (ev): -18.8263 -18.8263 -18.7837 -18.7837 -5.6895 -5.6895 -5.6223 -5.6223 -3.9800 -3.9800 -3.7438 -3.7438 -3.6356 -3.6356 -3.3761 -3.3761 0.6961 0.6961 3.0627 3.0627 6.4881 6.4881 7.1910 7.1910 7.3483 7.3483 8.6475 8.6475 9.5523 9.5523 10.1768 10.1768 11.9925 11.9925 12.1693 12.1693 k = 0.0000 0.7002 0.4970 ( 3910 PWs) bands (ev): -18.8231 -18.8231 -18.7829 -18.7829 -5.6918 -5.6918 -5.6278 -5.6278 -3.9815 -3.9815 -3.7542 -3.7542 -3.6336 -3.6336 -3.3865 -3.3865 0.7373 0.7373 2.9589 2.9589 6.4928 6.4928 7.2353 7.2353 7.3052 7.3052 8.6193 8.6193 9.5888 9.5888 10.1587 10.1587 12.0346 12.0346 12.2041 12.2041 k = 0.0000 0.7002 0.5169 ( 3908 PWs) bands (ev): -18.8200 -18.8200 -18.7821 -18.7821 -5.6941 -5.6941 -5.6335 -5.6335 -3.9824 -3.9824 -3.7660 -3.7660 -3.6298 -3.6298 -3.3967 -3.3967 0.7803 0.7803 2.8562 2.8562 6.4984 6.4984 7.2327 7.2327 7.3099 7.3099 8.5849 8.5849 9.6297 9.6297 10.1413 10.1413 12.0765 12.0765 12.2416 12.2416 k = 0.0000 0.7002 0.5368 ( 3914 PWs) bands (ev): -18.8170 -18.8170 -18.7815 -18.7815 -5.6964 -5.6964 -5.6392 -5.6392 -3.9826 -3.9826 -3.7785 -3.7785 -3.6247 -3.6247 -3.4067 -3.4067 0.8254 0.8254 2.7548 2.7548 6.5050 6.5050 7.1901 7.1901 7.3554 7.3554 8.5463 8.5463 9.6727 9.6727 10.1248 10.1248 12.1177 12.1177 12.2812 12.2812 k = 0.0000 0.7002 0.5567 ( 3906 PWs) bands (ev): -18.8140 -18.8140 -18.7810 -18.7810 -5.6985 -5.6985 -5.6450 -5.6450 -3.9821 -3.9821 -3.7913 -3.7913 -3.6187 -3.6187 -3.4165 -3.4165 0.8725 0.8725 2.6549 2.6549 6.5126 6.5126 7.1443 7.1443 7.4051 7.4051 8.5048 8.5048 9.7158 9.7158 10.1095 10.1095 12.1577 12.1577 12.3224 12.3224 k = 0.0000 0.7002 0.5766 ( 3906 PWs) bands (ev): -18.8111 -18.8111 -18.7806 -18.7806 -5.7004 -5.7004 -5.6509 -5.6509 -3.9809 -3.9809 -3.8042 -3.8042 -3.6121 -3.6121 -3.4262 -3.4262 0.9217 0.9217 2.5565 2.5565 6.5214 6.5214 7.0989 7.0989 7.4552 7.4552 8.4615 8.4615 9.7576 9.7576 10.0955 10.0955 12.1960 12.1960 12.3643 12.3643 k = 0.0000 0.7002 0.5964 ( 3908 PWs) bands (ev): -18.8082 -18.8082 -18.7804 -18.7804 -5.7021 -5.7021 -5.6566 -5.6566 -3.9791 -3.9791 -3.8170 -3.8170 -3.6050 -3.6050 -3.4356 -3.4356 0.9729 0.9729 2.4599 2.4599 6.5313 6.5313 7.0547 7.0547 7.5051 7.5051 8.4172 8.4172 9.7972 9.7972 10.0829 10.0829 12.2322 12.2322 12.4062 12.4062 k = 0.0000 0.7002 0.6163 ( 3906 PWs) bands (ev): -18.8054 -18.8054 -18.7803 -18.7803 -5.7036 -5.7036 -5.6622 -5.6622 -3.9765 -3.9765 -3.8295 -3.8295 -3.5976 -3.5976 -3.4449 -3.4449 1.0263 1.0263 2.3650 2.3650 6.5425 6.5425 7.0120 7.0120 7.5544 7.5544 8.3723 8.3723 9.8337 9.8337 10.0719 10.0719 12.2664 12.2664 12.4471 12.4471 k = 0.0000 0.7002 0.6362 ( 3906 PWs) bands (ev): -18.8028 -18.8028 -18.7803 -18.7803 -5.7048 -5.7048 -5.6677 -5.6677 -3.9733 -3.9733 -3.8418 -3.8418 -3.5900 -3.5900 -3.4541 -3.4541 1.0817 1.0817 2.2722 2.2722 6.5549 6.5549 6.9709 6.9709 7.6031 7.6031 8.3272 8.3272 9.8668 9.8668 10.0622 10.0622 12.2988 12.2988 12.4861 12.4861 k = 0.0000 0.7002 0.6561 ( 3912 PWs) bands (ev): -18.8002 -18.8002 -18.7805 -18.7805 -5.7056 -5.7056 -5.6729 -5.6729 -3.9694 -3.9694 -3.8537 -3.8537 -3.5822 -3.5822 -3.4632 -3.4632 1.1394 1.1394 2.1813 2.1813 6.5686 6.5686 6.9316 6.9316 7.6512 7.6512 8.2822 8.2822 9.8961 9.8961 10.0539 10.0539 12.3298 12.3298 12.5224 12.5225 k = 0.0000 0.7002 0.6760 ( 3914 PWs) bands (ev): -18.7978 -18.7978 -18.7808 -18.7808 -5.7061 -5.7061 -5.6779 -5.6779 -3.9648 -3.9648 -3.8652 -3.8652 -3.5742 -3.5742 -3.4721 -3.4721 1.1992 1.1992 2.0924 2.0924 6.5838 6.5838 6.8940 6.8940 7.6986 7.6986 8.2373 8.2373 9.9218 9.9218 10.0466 10.0466 12.3601 12.3601 12.5558 12.5558 k = 0.0000 0.7002 0.6959 ( 3916 PWs) bands (ev): -18.7955 -18.7955 -18.7813 -18.7813 -5.7062 -5.7062 -5.6826 -5.6826 -3.9596 -3.9596 -3.8763 -3.8763 -3.5660 -3.5660 -3.4810 -3.4810 1.2613 1.2613 2.0057 2.0057 6.6003 6.6003 6.8582 6.8582 7.7453 7.7453 8.1925 8.1925 9.9438 9.9438 10.0403 10.0403 12.3902 12.3902 12.5850 12.5850 k = 0.0000 0.7002 0.7157 ( 3914 PWs) bands (ev): -18.7934 -18.7934 -18.7820 -18.7820 -5.7059 -5.7059 -5.6869 -5.6869 -3.9538 -3.9538 -3.8869 -3.8869 -3.5578 -3.5578 -3.4898 -3.4898 1.3256 1.3256 1.9212 1.9212 6.6184 6.6184 6.8243 6.8243 7.7914 7.7914 8.1481 8.1481 9.9624 9.9624 10.0346 10.0346 12.4205 12.4205 12.6056 12.6057 k = 0.0000 0.7002 0.7356 ( 3910 PWs) bands (ev): -18.7914 -18.7914 -18.7828 -18.7828 -5.7051 -5.7051 -5.6908 -5.6908 -3.9474 -3.9474 -3.8971 -3.8971 -3.5495 -3.5495 -3.4985 -3.4985 1.3921 1.3921 1.8388 1.8388 6.6381 6.6381 6.7923 6.7923 7.8369 7.8369 8.1037 8.1037 9.9779 9.9779 10.0290 10.0290 12.4513 12.4513 12.6105 12.6105 k = 0.0000 0.7002 0.7555 ( 3904 PWs) bands (ev): -18.7896 -18.7896 -18.7839 -18.7839 -5.7039 -5.7039 -5.6944 -5.6944 -3.9404 -3.9404 -3.9068 -3.9068 -3.5412 -3.5412 -3.5071 -3.5071 1.4609 1.4609 1.7587 1.7587 6.6594 6.6594 6.7621 6.7621 7.8820 7.8820 8.0595 8.0595 9.9907 9.9907 10.0234 10.0234 12.4825 12.4825 12.5985 12.5985 k = 0.0000 0.7002 0.7754 ( 3900 PWs) bands (ev): -18.7879 -18.7879 -18.7850 -18.7850 -5.7022 -5.7022 -5.6974 -5.6974 -3.9328 -3.9328 -3.9160 -3.9160 -3.5327 -3.5327 -3.5157 -3.5157 1.5319 1.5319 1.6809 1.6809 6.6825 6.6825 6.7337 6.7337 7.9267 7.9267 8.0153 8.0153 10.0012 10.0012 10.0171 10.0171 12.5141 12.5141 12.5747 12.5747 k = 0.0000 0.7002 0.7953 ( 3900 PWs) bands (ev): -18.7864 -18.7864 -18.7864 -18.7864 -5.7001 -5.7001 -5.7001 -5.7001 -3.9246 -3.9246 -3.9246 -3.9246 -3.5242 -3.5242 -3.5242 -3.5242 1.6053 1.6053 1.6053 1.6053 6.7072 6.7072 6.7072 6.7072 7.9711 7.9711 7.9711 7.9711 10.0099 10.0099 10.0099 10.0099 12.5454 12.5454 12.5454 12.5454 k = 0.0000 0.7002 0.7953 ( 3900 PWs) bands (ev): -18.7864 -18.7864 -18.7864 -18.7864 -5.7001 -5.7001 -5.7001 -5.7001 -3.9246 -3.9246 -3.9246 -3.9246 -3.5242 -3.5242 -3.5242 -3.5242 1.6053 1.6053 1.6053 1.6053 6.7072 6.7072 6.7072 6.7072 7.9711 7.9711 7.9711 7.9711 10.0099 10.0099 10.0099 10.0099 12.5454 12.5454 12.5454 12.5454 k = 0.0196 0.7002 0.7953 ( 3900 PWs) bands (ev): -18.7864 -18.7864 -18.7864 -18.7864 -5.7007 -5.7007 -5.6995 -5.6995 -3.9349 -3.9349 -3.9141 -3.9141 -3.5354 -3.5354 -3.5132 -3.5132 1.6030 1.6030 1.6083 1.6083 6.7040 6.7040 6.7073 6.7073 7.9716 7.9716 7.9732 7.9732 10.0103 10.0103 10.0108 10.0108 12.5387 12.5387 12.5428 12.5428 k = 0.0392 0.7002 0.7953 ( 3900 PWs) bands (ev): -18.7864 -18.7864 -18.7864 -18.7864 -5.7013 -5.7013 -5.6991 -5.6991 -3.9449 -3.9449 -3.9034 -3.9034 -3.5466 -3.5466 -3.5023 -3.5023 1.6014 1.6014 1.6119 1.6119 6.6977 6.6977 6.7043 6.7043 7.9746 7.9746 7.9778 7.9778 10.0122 10.0122 10.0131 10.0131 12.5217 12.5217 12.5289 12.5289 k = 0.0588 0.7002 0.7953 ( 3904 PWs) bands (ev): -18.7864 -18.7864 -18.7864 -18.7864 -5.7021 -5.7021 -5.6987 -5.6987 -3.9545 -3.9545 -3.8927 -3.8927 -3.5576 -3.5576 -3.4917 -3.4917 1.6005 1.6005 1.6161 1.6161 6.6886 6.6886 6.6983 6.6983 7.9800 7.9800 7.9849 7.9849 10.0153 10.0153 10.0166 10.0166 12.4919 12.4919 12.4995 12.4995 k = 0.0784 0.7002 0.7953 ( 3906 PWs) bands (ev): -18.7864 -18.7864 -18.7864 -18.7864 -5.7028 -5.7028 -5.6984 -5.6984 -3.9637 -3.9637 -3.8820 -3.8820 -3.5685 -3.5685 -3.4814 -3.4814 1.6003 1.6003 1.6210 1.6210 6.6769 6.6769 6.6896 6.6896 7.9874 7.9874 7.9941 7.9941 10.0198 10.0198 10.0213 10.0213 12.4481 12.4481 12.4537 12.4537 k = 0.0980 0.7002 0.7953 ( 3910 PWs) bands (ev): -18.7864 -18.7864 -18.7864 -18.7864 -5.7037 -5.7037 -5.6983 -5.6983 -3.9723 -3.9723 -3.8716 -3.8716 -3.5790 -3.5790 -3.4715 -3.4715 1.6008 1.6008 1.6263 1.6263 6.6631 6.6631 6.6786 6.6786 7.9965 7.9965 8.0050 8.0050 10.0253 10.0253 10.0271 10.0271 12.3922 12.3922 12.3947 12.3947 k = 0.1176 0.7002 0.7953 ( 3908 PWs) bands (ev): -18.7864 -18.7864 -18.7864 -18.7864 -5.7045 -5.7045 -5.6982 -5.6982 -3.9804 -3.9804 -3.8615 -3.8615 -3.5890 -3.5890 -3.4621 -3.4621 1.6019 1.6019 1.6320 1.6320 6.6477 6.6477 6.6655 6.6655 8.0069 8.0069 8.0173 8.0173 10.0319 10.0319 10.0337 10.0337 12.3266 12.3266 12.3270 12.3270 k = 0.1373 0.7002 0.7953 ( 3906 PWs) bands (ev): -18.7864 -18.7864 -18.7864 -18.7864 -5.7053 -5.7053 -5.6982 -5.6982 -3.9879 -3.9879 -3.8519 -3.8519 -3.5984 -3.5984 -3.4532 -3.4532 1.6036 1.6036 1.6381 1.6381 6.6309 6.6309 6.6509 6.6509 8.0180 8.0180 8.0305 8.0305 10.0394 10.0394 10.0411 10.0411 12.2531 12.2531 12.2557 12.2557 k = 0.1569 0.7002 0.7953 ( 3908 PWs) bands (ev): -18.7865 -18.7865 -18.7865 -18.7865 -5.7061 -5.7061 -5.6983 -5.6983 -3.9946 -3.9946 -3.8430 -3.8430 -3.6070 -3.6070 -3.4449 -3.4449 1.6059 1.6059 1.6444 1.6444 6.6135 6.6135 6.6353 6.6353 8.0295 8.0295 8.0440 8.0440 10.0473 10.0473 10.0489 10.0489 12.1770 12.1770 12.1812 12.1812 k = 0.1765 0.7002 0.7953 ( 3908 PWs) bands (ev): -18.7865 -18.7865 -18.7865 -18.7865 -5.7069 -5.7069 -5.6984 -5.6984 -4.0007 -4.0007 -3.8349 -3.8349 -3.6146 -3.6146 -3.4372 -3.4372 1.6087 1.6087 1.6509 1.6509 6.5958 6.5958 6.6191 6.6191 8.0409 8.0409 8.0575 8.0575 10.0556 10.0556 10.0568 10.0568 12.1006 12.1006 12.1059 12.1059 k = 0.1961 0.7002 0.7953 ( 3906 PWs) bands (ev): -18.7865 -18.7865 -18.7865 -18.7865 -5.7076 -5.7076 -5.6987 -5.6987 -4.0061 -4.0061 -3.8280 -3.8280 -3.6210 -3.6210 -3.4303 -3.4303 1.6118 1.6118 1.6574 1.6574 6.5784 6.5784 6.6027 6.6027 8.0517 8.0517 8.0703 8.0703 10.0636 10.0636 10.0646 10.0646 12.0261 12.0261 12.0318 12.0318 k = 0.2157 0.7002 0.7953 ( 3904 PWs) bands (ev): -18.7865 -18.7865 -18.7865 -18.7865 -5.7083 -5.7083 -5.6990 -5.6990 -4.0106 -4.0106 -3.8224 -3.8224 -3.6260 -3.6260 -3.4240 -3.4240 1.6153 1.6153 1.6639 1.6639 6.5616 6.5616 6.5867 6.5867 8.0615 8.0615 8.0821 8.0821 10.0712 10.0712 10.0718 10.0718 11.9548 11.9548 11.9608 11.9608 k = 0.2353 0.7002 0.7953 ( 3908 PWs) bands (ev): -18.7866 -18.7866 -18.7866 -18.7866 -5.7089 -5.7089 -5.6993 -5.6993 -4.0144 -4.0144 -3.8183 -3.8183 -3.6294 -3.6294 -3.4186 -3.4186 1.6190 1.6190 1.6702 1.6702 6.5460 6.5460 6.5714 6.5714 8.0700 8.0700 8.0925 8.0925 10.0776 10.0776 10.0780 10.0780 11.8884 11.8884 11.8942 11.8942 k = 0.2549 0.7002 0.7953 ( 3914 PWs) bands (ev): -18.7866 -18.7866 -18.7866 -18.7866 -5.7094 -5.7094 -5.6997 -5.6997 -4.0174 -4.0174 -3.8158 -3.8158 -3.6311 -3.6311 -3.4139 -3.4139 1.6229 1.6229 1.6762 1.6762 6.5319 6.5319 6.5573 6.5573 8.0768 8.0768 8.1010 8.1010 10.0824 10.0824 10.0827 10.0827 11.8279 11.8279 11.8334 11.8334 k = 0.2745 0.7002 0.7953 ( 3914 PWs) bands (ev): -18.7866 -18.7866 -18.7866 -18.7866 -5.7098 -5.7098 -5.7001 -5.7001 -4.0196 -4.0196 -3.8150 -3.8150 -3.6311 -3.6311 -3.4101 -3.4101 1.6268 1.6268 1.6819 1.6819 6.5197 6.5197 6.5446 6.5446 8.0818 8.0818 8.1075 8.1075 10.0850 10.0850 10.0853 10.0853 11.7744 11.7744 11.7795 11.7795 k = 0.2941 0.7002 0.7953 ( 3910 PWs) bands (ev): -18.7867 -18.7867 -18.7867 -18.7867 -5.7101 -5.7101 -5.7005 -5.7005 -4.0210 -4.0210 -3.8157 -3.8157 -3.6295 -3.6295 -3.4071 -3.4071 1.6307 1.6307 1.6871 1.6871 6.5097 6.5097 6.5338 6.5338 8.0846 8.0846 8.1117 8.1117 10.0847 10.0847 10.0854 10.0854 11.7289 11.7289 11.7335 11.7335 k = 0.2941 0.7002 0.7953 ( 3910 PWs) bands (ev): -18.7867 -18.7867 -18.7867 -18.7867 -5.7101 -5.7101 -5.7005 -5.7005 -4.0210 -4.0210 -3.8157 -3.8157 -3.6295 -3.6295 -3.4071 -3.4071 1.6307 1.6307 1.6871 1.6871 6.5097 6.5097 6.5338 6.5338 8.0846 8.0846 8.1117 8.1117 10.0847 10.0847 10.0854 10.0854 11.7289 11.7289 11.7335 11.7335 k = 0.2864 0.6818 0.7953 ( 3914 PWs) bands (ev): -18.7866 -18.7866 -18.7866 -18.7866 -5.7095 -5.7095 -5.6994 -5.6994 -4.0182 -4.0182 -3.8122 -3.8122 -3.6351 -3.6351 -3.4139 -3.4139 1.6209 1.6209 1.6744 1.6744 6.5333 6.5333 6.5602 6.5602 8.0805 8.0805 8.1041 8.1041 10.0859 10.0859 10.0867 10.0867 11.8369 11.8369 11.8429 11.8429 k = 0.2786 0.6633 0.7953 ( 3910 PWs) bands (ev): -18.7865 -18.7865 -18.7865 -18.7865 -5.7089 -5.7089 -5.6982 -5.6982 -4.0150 -4.0150 -3.8093 -3.8093 -3.6396 -3.6396 -3.4208 -3.4208 1.6118 1.6118 1.6621 1.6621 6.5574 6.5574 6.5874 6.5874 8.0772 8.0772 8.0972 8.0972 10.0797 10.0797 10.0825 10.0825 11.9422 11.9422 11.9501 11.9501 k = 0.2709 0.6449 0.7953 ( 3914 PWs) bands (ev): -18.7864 -18.7864 -18.7864 -18.7864 -5.7082 -5.7082 -5.6970 -5.6970 -4.0114 -4.0114 -3.8072 -3.8072 -3.6428 -3.6428 -3.4277 -3.4277 1.6034 1.6034 1.6505 1.6505 6.5817 6.5817 6.6151 6.6151 8.0747 8.0747 8.0907 8.0907 10.0667 10.0667 10.0721 10.0721 12.0416 12.0416 12.0522 12.0522 k = 0.2631 0.6265 0.7953 ( 3914 PWs) bands (ev): -18.7864 -18.7864 -18.7864 -18.7864 -5.7074 -5.7074 -5.6958 -5.6958 -4.0074 -4.0074 -3.8060 -3.8060 -3.6448 -3.6448 -3.4347 -3.4347 1.5959 1.5959 1.6396 1.6396 6.6059 6.6059 6.6429 6.6429 8.0729 8.0729 8.0848 8.0848 10.0472 10.0472 10.0556 10.0556 12.1272 12.1272 12.1422 12.1422 k = 0.2554 0.6081 0.7953 ( 3922 PWs) bands (ev): -18.7864 -18.7864 -18.7864 -18.7864 -5.7066 -5.7066 -5.6946 -5.6946 -4.0031 -4.0031 -3.8057 -3.8057 -3.6453 -3.6453 -3.4417 -3.4417 1.5893 1.5893 1.6295 1.6295 6.6296 6.6296 6.6705 6.6705 8.0716 8.0716 8.0791 8.0791 10.0216 10.0216 10.0335 10.0335 12.1793 12.1793 12.2018 12.2018 k = 0.2477 0.5896 0.7953 ( 3924 PWs) bands (ev): -18.7864 -18.7864 -18.7864 -18.7864 -5.7058 -5.7058 -5.6933 -5.6933 -3.9983 -3.9983 -3.8063 -3.8063 -3.6446 -3.6446 -3.4486 -3.4486 1.5838 1.5838 1.6203 1.6203 6.6527 6.6527 6.6975 6.6975 8.0705 8.0705 8.0736 8.0736 9.9906 9.9906 10.0063 10.0063 12.1713 12.1713 12.2018 12.2018 k = 0.2399 0.5712 0.7953 ( 3924 PWs) bands (ev): -18.7864 -18.7864 -18.7864 -18.7864 -5.7048 -5.7048 -5.6919 -5.6919 -3.9933 -3.9933 -3.8077 -3.8077 -3.6427 -3.6427 -3.4555 -3.4555 1.5793 1.5793 1.6122 1.6122 6.6748 6.6748 6.7236 6.7236 8.0679 8.0679 8.0692 8.0692 9.9550 9.9550 9.9749 9.9749 12.1134 12.1134 12.1459 12.1459 k = 0.2322 0.5528 0.7953 ( 3928 PWs) bands (ev): -18.7865 -18.7865 -18.7865 -18.7865 -5.7038 -5.7038 -5.6905 -5.6905 -3.9880 -3.9880 -3.8098 -3.8098 -3.6397 -3.6397 -3.4624 -3.4624 1.5760 1.5760 1.6051 1.6051 6.6956 6.6956 6.7485 6.7485 8.0618 8.0618 8.0675 8.0675 9.9156 9.9156 9.9400 9.9400 12.0359 12.0359 12.0666 12.0666 k = 0.2245 0.5344 0.7953 ( 3932 PWs) bands (ev): -18.7865 -18.7865 -18.7865 -18.7865 -5.7027 -5.7027 -5.6891 -5.6891 -3.9824 -3.9824 -3.8126 -3.8126 -3.6358 -3.6358 -3.4691 -3.4691 1.5739 1.5739 1.5992 1.5992 6.7151 6.7151 6.7719 6.7719 8.0548 8.0548 8.0649 8.0649 9.8735 9.8735 9.9023 9.9023 11.9543 11.9543 11.9821 11.9821 k = 0.2167 0.5159 0.7953 ( 3924 PWs) bands (ev): -18.7866 -18.7866 -18.7866 -18.7866 -5.7015 -5.7015 -5.6877 -5.6877 -3.9766 -3.9766 -3.8158 -3.8158 -3.6312 -3.6312 -3.4757 -3.4757 1.5729 1.5729 1.5945 1.5945 6.7330 6.7330 6.7935 6.7935 8.0468 8.0468 8.0610 8.0610 9.8295 9.8295 9.8627 9.8627 11.8749 11.8749 11.8998 11.8998 k = 0.2090 0.4975 0.7953 ( 3920 PWs) bands (ev): -18.7868 -18.7868 -18.7868 -18.7868 -5.7003 -5.7003 -5.6863 -5.6863 -3.9706 -3.9706 -3.8193 -3.8193 -3.6259 -3.6259 -3.4821 -3.4821 1.5732 1.5732 1.5910 1.5910 6.7492 6.7492 6.8131 6.8131 8.0372 8.0372 8.0553 8.0553 9.7845 9.7845 9.8220 9.8220 11.8006 11.8006 11.8227 11.8227 k = 0.2012 0.4791 0.7953 ( 3924 PWs) bands (ev): -18.7869 -18.7869 -18.7869 -18.7869 -5.6990 -5.6990 -5.6848 -5.6848 -3.9644 -3.9644 -3.8230 -3.8230 -3.6202 -3.6202 -3.4884 -3.4884 1.5746 1.5746 1.5888 1.5888 6.7634 6.7634 6.8304 6.8304 8.0259 8.0259 8.0475 8.0475 9.7395 9.7395 9.7808 9.7808 11.7328 11.7328 11.7525 11.7525 k = 0.1935 0.4607 0.7953 ( 3932 PWs) bands (ev): -18.7871 -18.7871 -18.7871 -18.7871 -5.6976 -5.6976 -5.6833 -5.6833 -3.9581 -3.9581 -3.8268 -3.8268 -3.6142 -3.6142 -3.4945 -3.4945 1.5772 1.5772 1.5879 1.5879 6.7757 6.7757 6.8453 6.8453 8.0125 8.0125 8.0373 8.0373 9.6950 9.6950 9.7398 9.7398 11.6725 11.6725 11.6904 11.6904 k = 0.1858 0.4422 0.7953 ( 3940 PWs) bands (ev): -18.7872 -18.7872 -18.7872 -18.7872 -5.6962 -5.6962 -5.6818 -5.6818 -3.9517 -3.9517 -3.8306 -3.8306 -3.6081 -3.6081 -3.5004 -3.5004 1.5809 1.5809 1.5881 1.5881 6.7860 6.7860 6.8575 6.8575 7.9968 7.9968 8.0242 8.0242 9.6518 9.6518 9.6994 9.6994 11.6204 11.6204 11.6370 11.6370 k = 0.1780 0.4238 0.7953 ( 3932 PWs) bands (ev): -18.7874 -18.7874 -18.7874 -18.7874 -5.6947 -5.6947 -5.6803 -5.6803 -3.9452 -3.9452 -3.8343 -3.8343 -3.6018 -3.6018 -3.5060 -3.5060 1.5858 1.5858 1.5896 1.5896 6.7943 6.7943 6.8671 6.8671 7.9785 7.9785 8.0080 8.0080 9.6103 9.6103 9.6601 9.6601 11.5769 11.5769 11.5929 11.5929 k = 0.1703 0.4054 0.7953 ( 3936 PWs) bands (ev): -18.7876 -18.7876 -18.7876 -18.7876 -5.6931 -5.6931 -5.6788 -5.6788 -3.9387 -3.9387 -3.8380 -3.8380 -3.5955 -3.5955 -3.5114 -3.5114 1.5916 1.5916 1.5923 1.5923 6.8006 6.8006 6.8740 6.8740 7.9576 7.9576 7.9887 7.9887 9.5711 9.5711 9.6224 9.6224 11.5424 11.5424 11.5583 11.5583 k = 0.1625 0.3869 0.7953 ( 3932 PWs) bands (ev): -18.7879 -18.7879 -18.7879 -18.7879 -5.6915 -5.6915 -5.6773 -5.6773 -3.9323 -3.9323 -3.8414 -3.8414 -3.5893 -3.5893 -3.5164 -3.5164 1.5961 1.5961 1.5984 1.5984 6.8049 6.8049 6.8781 6.8781 7.9341 7.9341 7.9661 7.9661 9.5344 9.5344 9.5865 9.5865 11.5170 11.5170 11.5336 11.5336 k = 0.1548 0.3685 0.7953 ( 3928 PWs) bands (ev): -18.7881 -18.7881 -18.7881 -18.7881 -5.6899 -5.6899 -5.6759 -5.6759 -3.9259 -3.9259 -3.8447 -3.8447 -3.5832 -3.5832 -3.5212 -3.5212 1.6009 1.6009 1.6060 1.6060 6.8073 6.8073 6.8797 6.8797 7.9078 7.9078 7.9403 7.9403 9.5006 9.5006 9.5527 9.5527 11.5008 11.5008 11.5186 11.5186 k = 0.1471 0.3501 0.7953 ( 3930 PWs) bands (ev): -18.7883 -18.7883 -18.7883 -18.7883 -5.6882 -5.6882 -5.6744 -5.6744 -3.9197 -3.9197 -3.8477 -3.8477 -3.5774 -3.5774 -3.5255 -3.5255 1.6067 1.6067 1.6144 1.6144 6.8082 6.8082 6.8788 6.8788 7.8790 7.8790 7.9112 7.9112 9.4698 9.4698 9.5212 9.5212 11.4937 11.4937 11.5132 11.5132 k = 0.1393 0.3317 0.7953 ( 3926 PWs) bands (ev): -18.7886 -18.7886 -18.7886 -18.7886 -5.6865 -5.6865 -5.6731 -5.6731 -3.9136 -3.9136 -3.8505 -3.8505 -3.5718 -3.5718 -3.5295 -3.5295 1.6134 1.6134 1.6234 1.6234 6.8075 6.8075 6.8757 6.8757 7.8476 7.8476 7.8791 7.8791 9.4422 9.4422 9.4923 9.4923 11.4954 11.4954 11.5171 11.5171 k = 0.1316 0.3132 0.7953 ( 3922 PWs) bands (ev): -18.7888 -18.7888 -18.7888 -18.7888 -5.6849 -5.6849 -5.6717 -5.6717 -3.9077 -3.9077 -3.8530 -3.8530 -3.5664 -3.5664 -3.5331 -3.5331 1.6209 1.6209 1.6329 1.6329 6.8056 6.8056 6.8707 6.8707 7.8140 7.8140 7.8442 7.8442 9.4179 9.4179 9.4661 9.4661 11.5056 11.5056 11.5299 11.5299 k = 0.1238 0.2948 0.7953 ( 3926 PWs) bands (ev): -18.7891 -18.7891 -18.7891 -18.7891 -5.6832 -5.6832 -5.6705 -5.6705 -3.9021 -3.9021 -3.8553 -3.8553 -3.5615 -3.5615 -3.5363 -3.5363 1.6291 1.6291 1.6428 1.6428 6.8027 6.8027 6.8642 6.8642 7.7782 7.7782 7.8067 7.8067 9.3969 9.3969 9.4427 9.4427 11.5239 11.5239 11.5510 11.5510 k = 0.1161 0.2764 0.7953 ( 3930 PWs) bands (ev): -18.7893 -18.7893 -18.7893 -18.7893 -5.6815 -5.6815 -5.6693 -5.6693 -3.8968 -3.8968 -3.8573 -3.8573 -3.5568 -3.5568 -3.5390 -3.5390 1.6378 1.6378 1.6530 1.6530 6.7992 6.7992 6.8566 6.8566 7.7405 7.7405 7.7670 7.7670 9.3792 9.3792 9.4223 9.4223 11.5498 11.5498 11.5799 11.5799 k = 0.1084 0.2580 0.7953 ( 3928 PWs) bands (ev): -18.7895 -18.7895 -18.7895 -18.7895 -5.6798 -5.6798 -5.6682 -5.6682 -3.8918 -3.8918 -3.8590 -3.8590 -3.5526 -3.5526 -3.5413 -3.5413 1.6469 1.6469 1.6632 1.6632 6.7954 6.7954 6.8482 6.8482 7.7014 7.7014 7.7256 7.7256 9.3647 9.3647 9.4047 9.4047 11.5826 11.5826 11.6157 11.6157 k = 0.1006 0.2395 0.7953 ( 3924 PWs) bands (ev): -18.7898 -18.7898 -18.7898 -18.7898 -5.6782 -5.6782 -5.6671 -5.6671 -3.8872 -3.8872 -3.8604 -3.8604 -3.5487 -3.5487 -3.5431 -3.5431 1.6564 1.6564 1.6734 1.6734 6.7915 6.7915 6.8395 6.8395 7.6610 7.6610 7.6827 7.6827 9.3532 9.3532 9.3900 9.3900 11.6217 11.6217 11.6577 11.6577 k = 0.0929 0.2211 0.7953 ( 3920 PWs) bands (ev): -18.7900 -18.7900 -18.7900 -18.7900 -5.6766 -5.6766 -5.6662 -5.6662 -3.8830 -3.8830 -3.8616 -3.8616 -3.5453 -3.5453 -3.5445 -3.5445 1.6660 1.6660 1.6835 1.6835 6.7878 6.7878 6.8310 6.8310 7.6199 7.6199 7.6391 7.6391 9.3445 9.3445 9.3780 9.3780 11.6663 11.6663 11.7051 11.7051 k = 0.0851 0.2027 0.7953 ( 3922 PWs) bands (ev): -18.7902 -18.7902 -18.7902 -18.7902 -5.6751 -5.6751 -5.6654 -5.6654 -3.8792 -3.8792 -3.8626 -3.8626 -3.5454 -3.5454 -3.5424 -3.5424 1.6756 1.6756 1.6932 1.6932 6.7847 6.7847 6.8229 6.8229 7.5784 7.5784 7.5950 7.5950 9.3384 9.3384 9.3686 9.3686 11.7159 11.7159 11.7571 11.7571 k = 0.0774 0.1843 0.7953 ( 3914 PWs) bands (ev): -18.7904 -18.7904 -18.7904 -18.7904 -5.6736 -5.6736 -5.6646 -5.6646 -3.8758 -3.8758 -3.8633 -3.8633 -3.5459 -3.5459 -3.5398 -3.5398 1.6851 1.6851 1.7024 1.7024 6.7823 6.7823 6.8157 6.8157 7.5372 7.5372 7.5512 7.5512 9.3345 9.3345 9.3614 9.3614 11.7694 11.7694 11.8128 11.8128 k = 0.0697 0.1658 0.7953 ( 3916 PWs) bands (ev): -18.7906 -18.7906 -18.7906 -18.7906 -5.6722 -5.6722 -5.6640 -5.6640 -3.8729 -3.8729 -3.8638 -3.8638 -3.5460 -3.5460 -3.5377 -3.5377 1.6943 1.6943 1.7111 1.7111 6.7809 6.7809 6.8096 6.8096 7.4967 7.4967 7.5083 7.5083 9.3325 9.3325 9.3561 9.3561 11.8262 11.8262 11.8712 11.8712 k = 0.0619 0.1474 0.7953 ( 3920 PWs) bands (ev): -18.7908 -18.7908 -18.7908 -18.7908 -5.6709 -5.6709 -5.6635 -5.6635 -3.8704 -3.8704 -3.8641 -3.8641 -3.5457 -3.5457 -3.5361 -3.5361 1.7032 1.7032 1.7190 1.7190 6.7805 6.7805 6.8047 6.8047 7.4575 7.4575 7.4669 7.4669 9.3321 9.3321 9.3526 9.3526 11.8854 11.8854 11.9314 11.9314 k = 0.0542 0.1290 0.7953 ( 3916 PWs) bands (ev): -18.7910 -18.7910 -18.7910 -18.7910 -5.6696 -5.6696 -5.6631 -5.6631 -3.8684 -3.8684 -3.8642 -3.8642 -3.5451 -3.5451 -3.5349 -3.5349 1.7115 1.7115 1.7261 1.7261 6.7811 6.7811 6.8011 6.8011 7.4203 7.4203 7.4277 7.4277 9.3328 9.3328 9.3503 9.3503 11.9458 11.9458 11.9921 11.9921 k = 0.0464 0.1106 0.7953 ( 3916 PWs) bands (ev): -18.7911 -18.7911 -18.7911 -18.7911 -5.6684 -5.6684 -5.6628 -5.6628 -3.8667 -3.8667 -3.8642 -3.8642 -3.5442 -3.5442 -3.5341 -3.5341 1.7192 1.7192 1.7323 1.7323 6.7827 6.7827 6.7989 6.7989 7.3858 7.3858 7.3913 7.3913 9.3344 9.3344 9.3490 9.3490 12.0064 12.0064 12.0519 12.0519 k = 0.0387 0.0921 0.7953 ( 3912 PWs) bands (ev): -18.7913 -18.7913 -18.7913 -18.7913 -5.6674 -5.6674 -5.6626 -5.6626 -3.8654 -3.8654 -3.8641 -3.8641 -3.5431 -3.5431 -3.5337 -3.5337 1.7261 1.7261 1.7374 1.7374 6.7851 6.7851 6.7978 6.7978 7.3547 7.3547 7.3587 7.3587 9.3365 9.3365 9.3484 9.3484 12.0657 12.0657 12.1091 12.1091 k = 0.0310 0.0737 0.7953 ( 3908 PWs) bands (ev): -18.7914 -18.7914 -18.7914 -18.7914 -5.6664 -5.6664 -5.6625 -5.6625 -3.8645 -3.8645 -3.8640 -3.8640 -3.5418 -3.5418 -3.5336 -3.5336 1.7322 1.7322 1.7415 1.7415 6.7880 6.7880 6.7976 6.7976 7.3277 7.3277 7.3304 7.3304 9.3388 9.3388 9.3482 9.3482 12.1220 12.1220 12.1615 12.1615 k = 0.0232 0.0553 0.7953 ( 3908 PWs) bands (ev): -18.7914 -18.7914 -18.7914 -18.7914 -5.6655 -5.6655 -5.6626 -5.6626 -3.8638 -3.8638 -3.8637 -3.8637 -3.5405 -3.5405 -3.5339 -3.5339 1.7373 1.7373 1.7445 1.7445 6.7911 6.7911 6.7979 6.7979 7.3056 7.3056 7.3074 7.3074 9.3412 9.3412 9.3480 9.3480 12.1729 12.1729 12.2063 12.2063 k = 0.0155 0.0369 0.7953 ( 3904 PWs) bands (ev): -18.7915 -18.7915 -18.7915 -18.7915 -5.6647 -5.6647 -5.6628 -5.6628 -3.8635 -3.8635 -3.8634 -3.8634 -3.5391 -3.5391 -3.5346 -3.5346 1.7413 1.7413 1.7462 1.7462 6.7939 6.7939 6.7983 6.7983 7.2893 7.2893 7.2903 7.2903 9.3433 9.3433 9.3478 9.3478 12.2154 12.2154 12.2401 12.2401 k = 0.0077 0.0184 0.7953 ( 3896 PWs) bands (ev): -18.7915 -18.7915 -18.7915 -18.7915 -5.6641 -5.6641 -5.6631 -5.6631 -3.8633 -3.8633 -3.8633 -3.8633 -3.5378 -3.5378 -3.5354 -3.5354 1.7443 1.7443 1.7468 1.7468 6.7962 6.7962 6.7983 6.7983 7.2792 7.2792 7.2797 7.2797 9.3450 9.3450 9.3473 9.3473 12.2461 12.2461 12.2593 12.2593 k = 0.0000 0.0000 0.7953 ( 3904 PWs) bands (ev): -18.7915 -18.7915 -18.7915 -18.7915 -5.6635 -5.6635 -5.6635 -5.6635 -3.8632 -3.8632 -3.8632 -3.8632 -3.5365 -3.5365 -3.5365 -3.5365 1.7461 1.7461 1.7461 1.7461 6.7977 6.7977 6.7977 6.7977 7.2759 7.2759 7.2759 7.2759 9.3464 9.3464 9.3464 9.3464 12.2614 12.2614 12.2614 12.2614 k = 0.0000 0.0000 0.7953 ( 3904 PWs) bands (ev): -18.7915 -18.7915 -18.7915 -18.7915 -5.6635 -5.6635 -5.6635 -5.6635 -3.8632 -3.8632 -3.8632 -3.8632 -3.5365 -3.5365 -3.5365 -3.5365 1.7461 1.7461 1.7461 1.7461 6.7977 6.7977 6.7977 6.7977 7.2759 7.2759 7.2759 7.2759 9.3464 9.3464 9.3464 9.3464 12.2614 12.2614 12.2614 12.2614 k = 0.0000 0.0000 0.7754 ( 3908 PWs) bands (ev): -18.7949 -18.7949 -18.7884 -18.7884 -5.6709 -5.6709 -5.6556 -5.6556 -3.8728 -3.8728 -3.8527 -3.8527 -3.5479 -3.5479 -3.5252 -3.5252 1.6497 1.6497 1.8442 1.8442 6.7132 6.7132 6.8843 6.8843 7.2385 7.2385 7.3164 7.3164 9.3139 9.3139 9.3794 9.3794 12.2376 12.2376 12.2797 12.2797 k = 0.0000 0.0000 0.7555 ( 3904 PWs) bands (ev): -18.7984 -18.7984 -18.7854 -18.7854 -5.6776 -5.6776 -5.6471 -5.6471 -3.8815 -3.8815 -3.8413 -3.8413 -3.5594 -3.5594 -3.5139 -3.5139 1.5548 1.5548 1.9437 1.9437 6.6309 6.6309 6.9727 6.9727 7.2041 7.2041 7.3600 7.3600 9.2818 9.2818 9.4130 9.4130 12.2094 12.2094 12.2911 12.2911 k = 0.0000 0.0000 0.7356 ( 3904 PWs) bands (ev): -18.8021 -18.8021 -18.7825 -18.7825 -5.6838 -5.6838 -5.6380 -5.6380 -3.8892 -3.8892 -3.8289 -3.8289 -3.5708 -3.5708 -3.5028 -3.5028 1.4617 1.4617 2.0446 2.0446 6.5510 6.5510 7.0624 7.0624 7.1729 7.1729 7.4068 7.4068 9.2503 9.2503 9.4471 9.4471 12.1777 12.1777 12.2941 12.2941 k = 0.0000 0.0000 0.7157 ( 3906 PWs) bands (ev): -18.8059 -18.8059 -18.7799 -18.7799 -5.6894 -5.6894 -5.6284 -5.6284 -3.8960 -3.8960 -3.8157 -3.8157 -3.5822 -3.5822 -3.4918 -3.4918 1.3703 1.3703 2.1467 2.1467 6.4737 6.4737 7.1371 7.1371 7.1610 7.1610 7.4567 7.4567 9.2192 9.2192 9.4819 9.4819 12.1433 12.1433 12.2872 12.2872 k = 0.0000 0.0000 0.6959 ( 3912 PWs) bands (ev): -18.8098 -18.8098 -18.7774 -18.7774 -5.6945 -5.6945 -5.6182 -5.6182 -3.9018 -3.9018 -3.8016 -3.8016 -3.5935 -3.5935 -3.4810 -3.4810 1.2807 1.2807 2.2499 2.2499 6.3992 6.3992 7.1159 7.1159 7.2487 7.2487 7.5098 7.5098 9.1888 9.1888 9.5174 9.5174 12.1067 12.1067 12.2688 12.2688 k = 0.0000 0.0000 0.6760 ( 3900 PWs) bands (ev): -18.8139 -18.8139 -18.7751 -18.7751 -5.6990 -5.6990 -5.6076 -5.6076 -3.9067 -3.9067 -3.7867 -3.7867 -3.6045 -3.6045 -3.4704 -3.4704 1.1929 1.1929 2.3541 2.3541 6.3275 6.3275 7.0926 7.0926 7.3420 7.3420 7.5662 7.5662 9.1593 9.1593 9.5536 9.5536 12.0683 12.0683 12.2376 12.2376 k = 0.0000 0.0000 0.6561 ( 3904 PWs) bands (ev): -18.8181 -18.8181 -18.7730 -18.7730 -5.7031 -5.7031 -5.5965 -5.5965 -3.9107 -3.9107 -3.7710 -3.7710 -3.6153 -3.6153 -3.4600 -3.4600 1.1071 1.1071 2.4591 2.4591 6.2589 6.2589 7.0716 7.0716 7.4358 7.4358 7.6259 7.6259 9.1308 9.1308 9.5904 9.5904 12.0286 12.0286 12.1927 12.1927 k = 0.0000 0.0000 0.6362 ( 3904 PWs) bands (ev): -18.8223 -18.8223 -18.7710 -18.7710 -5.7067 -5.7067 -5.5849 -5.5849 -3.9138 -3.9138 -3.7546 -3.7546 -3.6256 -3.6256 -3.4499 -3.4499 1.0232 1.0232 2.5646 2.5646 6.1937 6.1937 7.0529 7.0529 7.5293 7.5293 7.6888 7.6888 9.1040 9.1040 9.6278 9.6278 11.9876 11.9876 12.1340 12.1340 k = 0.0000 0.0000 0.6163 ( 3904 PWs) bands (ev): -18.8267 -18.8267 -18.7693 -18.7693 -5.7099 -5.7099 -5.5730 -5.5730 -3.9161 -3.9161 -3.7376 -3.7376 -3.6354 -3.6354 -3.4399 -3.4399 0.9412 0.9412 2.6704 2.6704 6.1320 6.1320 7.0364 7.0364 7.6217 7.6217 7.7551 7.7551 9.0795 9.0795 9.6657 9.6657 11.9454 11.9454 12.0620 12.0620 k = 0.0000 0.0000 0.5964 ( 3908 PWs) bands (ev): -18.8312 -18.8312 -18.7677 -18.7677 -5.7127 -5.7127 -5.5608 -5.5608 -3.9177 -3.9177 -3.7202 -3.7202 -3.6443 -3.6443 -3.4301 -3.4301 0.8613 0.8613 2.7762 2.7762 6.0741 6.0741 7.0220 7.0220 7.7118 7.7118 7.8246 7.8246 9.0582 9.0582 9.7038 9.7038 11.9017 11.9017 11.9786 11.9786 k = 0.0000 0.0000 0.5766 ( 3910 PWs) bands (ev): -18.8357 -18.8357 -18.7663 -18.7663 -5.7151 -5.7151 -5.5483 -5.5483 -3.9187 -3.9187 -3.7031 -3.7031 -3.6516 -3.6516 -3.4204 -3.4204 0.7833 0.7833 2.8817 2.8817 6.0203 6.0203 7.0096 7.0096 7.7982 7.7982 7.8975 7.8975 9.0416 9.0416 9.7417 9.7417 11.8532 11.8532 11.8889 11.8889 k = 0.0000 0.0000 0.5567 ( 3902 PWs) bands (ev): -18.8402 -18.8402 -18.7650 -18.7650 -5.7173 -5.7173 -5.5357 -5.5357 -3.9191 -3.9191 -3.6883 -3.6883 -3.6552 -3.6552 -3.4110 -3.4110 0.7074 0.7074 2.9864 2.9864 5.9711 5.9711 6.9991 6.9991 7.8790 7.8790 7.9736 7.9736 9.0313 9.0313 9.7789 9.7789 11.7732 11.7732 11.8223 11.8223 k = 0.0000 0.0000 0.5368 ( 3882 PWs) bands (ev): -18.8448 -18.8448 -18.7639 -18.7639 -5.7192 -5.7192 -5.5229 -5.5229 -3.9191 -3.9191 -3.6819 -3.6819 -3.6489 -3.6489 -3.4017 -3.4017 0.6336 0.6336 3.0899 3.0899 5.9268 5.9268 6.9903 6.9903 7.9518 7.9518 8.0530 8.0530 9.0297 9.0297 9.8148 9.8148 11.6686 11.6686 11.7748 11.7748 k = 0.0000 0.0000 0.5169 ( 3884 PWs) bands (ev): -18.8495 -18.8495 -18.7630 -18.7630 -5.7209 -5.7209 -5.5100 -5.5100 -3.9190 -3.9190 -3.6835 -3.6835 -3.6331 -3.6331 -3.3924 -3.3924 0.5619 0.5619 3.1916 3.1916 5.8880 5.8880 6.9832 6.9832 8.0140 8.0140 8.1357 8.1357 9.0394 9.0394 9.8483 9.8483 11.5600 11.5600 11.7289 11.7289 k = 0.0000 0.0000 0.4970 ( 3892 PWs) bands (ev): -18.8541 -18.8541 -18.7622 -18.7622 -5.7223 -5.7223 -5.4971 -5.4971 -3.9188 -3.9188 -3.6868 -3.6868 -3.6138 -3.6138 -3.3833 -3.3833 0.4922 0.4922 3.2910 3.2910 5.8552 5.8552 6.9775 6.9775 8.0631 8.0631 8.2215 8.2215 9.0627 9.0627 9.8779 9.8779 11.4523 11.4523 11.6832 11.6832 k = 0.0000 0.0000 0.4772 ( 3892 PWs) bands (ev): -18.8587 -18.8587 -18.7615 -18.7615 -5.7237 -5.7237 -5.4842 -5.4842 -3.9187 -3.9187 -3.6896 -3.6896 -3.5935 -3.5935 -3.3740 -3.3740 0.4248 0.4248 3.3872 3.3872 5.8291 5.8291 6.9732 6.9732 8.0973 8.0973 8.3103 8.3103 9.1015 9.1015 9.9017 9.9017 11.3493 11.3493 11.6377 11.6377 k = 0.0000 0.0000 0.4573 ( 3882 PWs) bands (ev): -18.8633 -18.8633 -18.7610 -18.7610 -5.7249 -5.7249 -5.4715 -5.4715 -3.9190 -3.9190 -3.6912 -3.6912 -3.5726 -3.5726 -3.3647 -3.3647 0.3594 0.3594 3.4795 3.4795 5.8105 5.8105 6.9701 6.9701 8.1161 8.1161 8.4023 8.4023 9.1560 9.1560 9.9172 9.9172 11.2550 11.2550 11.5926 11.5926 k = 0.0000 0.0000 0.4374 ( 3894 PWs) bands (ev): -18.8678 -18.8678 -18.7606 -18.7606 -5.7260 -5.7260 -5.4590 -5.4590 -3.9198 -3.9198 -3.6912 -3.6912 -3.5517 -3.5517 -3.3551 -3.3551 0.2963 0.2963 3.5671 3.5671 5.8001 5.8001 6.9681 6.9681 8.1207 8.1207 8.4971 8.4971 9.2251 9.2251 9.9214 9.9214 11.1735 11.1735 11.5484 11.5484 k = 0.0000 0.0000 0.4175 ( 3890 PWs) bands (ev): -18.8722 -18.8722 -18.7603 -18.7603 -5.7271 -5.7271 -5.4467 -5.4467 -3.9211 -3.9211 -3.6895 -3.6895 -3.5310 -3.5310 -3.3451 -3.3451 0.2354 0.2354 3.6490 3.6490 5.7987 5.7987 6.9670 6.9670 8.1130 8.1130 8.5948 8.5948 9.3065 9.3065 9.9114 9.9114 11.1087 11.1087 11.5056 11.5056 k = 0.0000 0.0000 0.3976 ( 3896 PWs) bands (ev): -18.8766 -18.8766 -18.7601 -18.7601 -5.7281 -5.7281 -5.4346 -5.4346 -3.9232 -3.9232 -3.6862 -3.6862 -3.5108 -3.5108 -3.3346 -3.3346 0.1767 0.1767 3.7243 3.7243 5.8072 5.8072 6.9668 6.9668 8.0953 8.0953 8.6953 8.6953 9.3977 9.3977 9.8847 9.8847 11.0637 11.0637 11.4649 11.4649 k = 0.0000 0.0000 0.3777 ( 3890 PWs) bands (ev): -18.8809 -18.8809 -18.7600 -18.7600 -5.7291 -5.7291 -5.4230 -5.4230 -3.9259 -3.9259 -3.6811 -3.6811 -3.4914 -3.4914 -3.3234 -3.3234 0.1203 0.1203 3.7924 3.7924 5.8261 5.8261 6.9672 6.9672 8.0701 8.0701 8.7984 8.7984 9.4959 9.4959 9.8407 9.8407 11.0398 11.0398 11.4271 11.4271 k = 0.0000 0.0000 0.3579 ( 3898 PWs) bands (ev): -18.8851 -18.8851 -18.7599 -18.7599 -5.7301 -5.7301 -5.4117 -5.4117 -3.9292 -3.9292 -3.6746 -3.6746 -3.4731 -3.4731 -3.3112 -3.3112 0.0662 0.0662 3.8526 3.8526 5.8560 5.8560 6.9683 6.9683 8.0392 8.0392 8.9039 8.9039 9.5981 9.5981 9.7810 9.7810 11.0362 11.0362 11.3933 11.3933 k = 0.0000 0.0000 0.3380 ( 3916 PWs) bands (ev): -18.8892 -18.8892 -18.7600 -18.7600 -5.7310 -5.7310 -5.4008 -5.4008 -3.9331 -3.9331 -3.6667 -3.6667 -3.4563 -3.4563 -3.2979 -3.2979 0.0145 0.0145 3.9046 3.9046 5.8971 5.8971 6.9699 6.9699 8.0043 8.0043 9.0118 9.0118 9.6857 9.6857 9.7244 9.7244 11.0505 11.0505 11.3648 11.3648 k = 0.0000 0.0000 0.3181 ( 3916 PWs) bands (ev): -18.8931 -18.8931 -18.7601 -18.7601 -5.7320 -5.7320 -5.3904 -5.3904 -3.9374 -3.9374 -3.6576 -3.6576 -3.4410 -3.4410 -3.2834 -3.2834 -0.0348 -0.0348 3.9483 3.9483 5.9492 5.9492 6.9719 6.9719 7.9666 7.9666 9.1217 9.1217 9.6177 9.6177 9.8131 9.8131 11.0794 11.0794 11.3433 11.3433 k = 0.0000 0.0000 0.2982 ( 3912 PWs) bands (ev): -18.8968 -18.8968 -18.7602 -18.7602 -5.7330 -5.7330 -5.3806 -5.3806 -3.9420 -3.9420 -3.6477 -3.6477 -3.4275 -3.4275 -3.2677 -3.2677 -0.0817 -0.0817 3.9841 3.9841 6.0118 6.0118 6.9742 6.9742 7.9273 7.9273 9.2334 9.2334 9.5265 9.5265 9.9152 9.9152 11.1196 11.1196 11.3307 11.3307 k = 0.0000 0.0000 0.2783 ( 3908 PWs) bands (ev): -18.9004 -18.9004 -18.7604 -18.7604 -5.7339 -5.7339 -5.3712 -5.3712 -3.9468 -3.9468 -3.6370 -3.6370 -3.4157 -3.4157 -3.2511 -3.2511 -0.1260 -0.1260 4.0124 4.0124 6.0844 6.0844 6.9768 6.9768 7.8872 7.8872 9.3466 9.3466 9.4300 9.4300 10.0128 10.0128 11.1684 11.1684 11.3292 11.3292 k = 0.0000 0.0000 0.2585 ( 3898 PWs) bands (ev): -18.9038 -18.9038 -18.7607 -18.7607 -5.7349 -5.7349 -5.3625 -5.3625 -3.9517 -3.9517 -3.6259 -3.6259 -3.4056 -3.4056 -3.2337 -3.2337 -0.1678 -0.1678 4.0341 4.0341 6.1657 6.1657 6.9794 6.9794 7.8471 7.8471 9.3305 9.3305 9.4609 9.4609 10.1026 10.1026 11.2234 11.2234 11.3416 11.3416 k = 0.0000 0.0000 0.2386 ( 3896 PWs) bands (ev): -18.9070 -18.9070 -18.7609 -18.7609 -5.7358 -5.7358 -5.3543 -5.3543 -3.9565 -3.9565 -3.6146 -3.6146 -3.3970 -3.3970 -3.2159 -3.2159 -0.2069 -0.2069 4.0499 4.0499 6.2547 6.2547 6.9822 6.9822 7.8076 7.8076 9.2297 9.2297 9.5758 9.5758 10.1819 10.1819 11.2827 11.2827 11.3703 11.3703 k = 0.0000 0.0000 0.2187 ( 3898 PWs) bands (ev): -18.9100 -18.9100 -18.7612 -18.7612 -5.7367 -5.7367 -5.3467 -5.3467 -3.9613 -3.9613 -3.6033 -3.6033 -3.3897 -3.3897 -3.1980 -3.1980 -0.2433 -0.2433 4.0609 4.0609 6.3500 6.3500 6.9850 6.9850 7.7693 7.7693 9.1286 9.1286 9.6907 9.6907 10.2484 10.2484 11.3448 11.3448 11.4169 11.4169 k = 0.0000 0.0000 0.1988 ( 3902 PWs) bands (ev): -18.9128 -18.9128 -18.7614 -18.7614 -5.7376 -5.7376 -5.3398 -5.3398 -3.9658 -3.9658 -3.5922 -3.5922 -3.3835 -3.3835 -3.1804 -3.1804 -0.2769 -0.2769 4.0680 4.0680 6.4502 6.4502 6.9877 6.9877 7.7326 7.7326 9.0279 9.0279 9.8048 9.8048 10.3014 10.3014 11.4081 11.4081 11.4823 11.4823 k = 0.0000 0.0000 0.1789 ( 3900 PWs) bands (ev): -18.9153 -18.9153 -18.7617 -18.7617 -5.7385 -5.7385 -5.3335 -5.3335 -3.9701 -3.9701 -3.5815 -3.5815 -3.3782 -3.3782 -3.1634 -3.1634 -0.3076 -0.3076 4.0719 4.0719 6.5539 6.5539 6.9904 6.9904 7.6981 7.6981 8.9284 8.9284 9.9171 9.9171 10.3415 10.3415 11.4708 11.4708 11.5660 11.5660 k = 0.0000 0.0000 0.1591 ( 3886 PWs) bands (ev): -18.9176 -18.9176 -18.7620 -18.7620 -5.7392 -5.7392 -5.3278 -5.3278 -3.9741 -3.9741 -3.5715 -3.5715 -3.3738 -3.3738 -3.1474 -3.1474 -0.3354 -0.3354 4.0735 4.0735 6.6594 6.6594 6.9930 6.9930 7.6662 7.6662 8.8304 8.8304 10.0262 10.0262 10.3706 10.3706 11.5303 11.5303 11.6662 11.6662 k = 0.0000 0.0000 0.1392 ( 3876 PWs) bands (ev): -18.9197 -18.9197 -18.7622 -18.7622 -5.7400 -5.7400 -5.3228 -5.3228 -3.9777 -3.9777 -3.5622 -3.5622 -3.3701 -3.3701 -3.1325 -3.1325 -0.3602 -0.3602 4.0735 4.0735 6.7652 6.7652 6.9955 6.9955 7.6371 7.6371 8.7347 8.7347 10.1300 10.1300 10.3919 10.3919 11.5825 11.5825 11.7799 11.7799 k = 0.0000 0.0000 0.1193 ( 3880 PWs) bands (ev): -18.9215 -18.9215 -18.7625 -18.7625 -5.7406 -5.7406 -5.3185 -5.3185 -3.9809 -3.9809 -3.5538 -3.5538 -3.3671 -3.3671 -3.1192 -3.1192 -0.3818 -0.3818 4.0724 4.0724 6.8688 6.8688 6.9983 6.9983 7.6113 7.6113 8.6420 8.6420 10.2249 10.2249 10.4094 10.4094 11.6109 11.6109 11.7384 11.7384 k = 0.0000 0.0000 0.0994 ( 3884 PWs) bands (ev): -18.9230 -18.9230 -18.7627 -18.7627 -5.7412 -5.7412 -5.3148 -5.3148 -3.9837 -3.9837 -3.5464 -3.5464 -3.3646 -3.3646 -3.1075 -3.1075 -0.4003 -0.4003 4.0707 4.0707 6.9644 6.9644 7.0048 7.0048 7.5890 7.5890 8.5537 8.5537 10.3037 10.3037 10.4305 10.4305 11.5757 11.5757 11.7339 11.7339 k = 0.0000 0.0000 0.0795 ( 3884 PWs) bands (ev): -18.9243 -18.9243 -18.7628 -18.7628 -5.7417 -5.7417 -5.3118 -5.3118 -3.9860 -3.9860 -3.5403 -3.5403 -3.3627 -3.3627 -3.0976 -3.0976 -0.4155 -0.4155 4.0687 4.0687 6.9965 6.9965 7.0675 7.0675 7.5705 7.5705 8.4717 8.4717 10.3534 10.3534 10.4669 10.4669 11.5134 11.5134 11.7646 11.7646 k = 0.0000 0.0000 0.0596 ( 3896 PWs) bands (ev): -18.9253 -18.9253 -18.7630 -18.7630 -5.7421 -5.7421 -5.3095 -5.3095 -3.9878 -3.9878 -3.5354 -3.5354 -3.3612 -3.3612 -3.0898 -3.0898 -0.4274 -0.4274 4.0669 4.0669 6.9995 6.9995 7.1480 7.1480 7.5559 7.5559 8.3992 8.3992 10.3746 10.3746 10.5165 10.5165 11.4583 11.4583 11.7957 11.7957 k = 0.0000 0.0000 0.0398 ( 3896 PWs) bands (ev): -18.9260 -18.9260 -18.7631 -18.7631 -5.7423 -5.7423 -5.3078 -5.3078 -3.9891 -3.9891 -3.5318 -3.5318 -3.3601 -3.3601 -3.0841 -3.0841 -0.4359 -0.4359 4.0655 4.0655 7.0008 7.0008 7.2135 7.2135 7.5454 7.5454 8.3407 8.3407 10.3826 10.3826 10.5615 10.5615 11.4173 11.4173 11.8200 11.8200 k = 0.0000 0.0000 0.0199 ( 3893 PWs) bands (ev): -18.9264 -18.9264 -18.7631 -18.7631 -5.7425 -5.7425 -5.3068 -5.3068 -3.9899 -3.9899 -3.5297 -3.5297 -3.3595 -3.3595 -3.0807 -3.0807 -0.4411 -0.4411 4.0645 4.0645 7.0015 7.0015 7.2567 7.2567 7.5391 7.5391 8.3020 8.3020 10.3858 10.3858 10.5913 10.5913 11.3922 11.3922 11.8353 11.8353 k = 0.0000 0.0000 0.0000 ( 3891 PWs) bands (ev): -18.9265 -18.9265 -18.7631 -18.7631 -5.7426 -5.7426 -5.3064 -5.3064 -3.9902 -3.9902 -3.5289 -3.5289 -3.3593 -3.3593 -3.0796 -3.0796 -0.4428 -0.4428 4.0642 4.0642 7.0017 7.0017 7.2719 7.2719 7.5371 7.5371 8.2884 8.2884 10.3866 10.3866 10.6017 10.6017 11.3837 11.3837 11.8405 11.8405 k = 0.0000 0.0000 0.0000 ( 3891 PWs) bands (ev): -18.9265 -18.9265 -18.7631 -18.7631 -5.7426 -5.7426 -5.3064 -5.3064 -3.9902 -3.9902 -3.5289 -3.5289 -3.3593 -3.3593 -3.0796 -3.0796 -0.4428 -0.4428 4.0642 4.0642 7.0017 7.0017 7.2719 7.2719 7.5371 7.5371 8.2884 8.2884 10.3866 10.3866 10.6017 10.6017 11.3837 11.3837 11.8405 11.8405 k =-0.0185 0.0078-0.0000 ( 3891 PWs) bands (ev): -18.9264 -18.9264 -18.7633 -18.7633 -5.7422 -5.7422 -5.3069 -5.3069 -3.9897 -3.9897 -3.5291 -3.5291 -3.3594 -3.3594 -3.0803 -3.0803 -0.4415 -0.4415 4.0636 4.0636 7.0018 7.0018 7.2716 7.2716 7.5382 7.5382 8.2906 8.2906 10.3789 10.3789 10.6020 10.6020 11.3816 11.3816 11.8414 11.8414 k =-0.0370 0.0156-0.0000 ( 3895 PWs) bands (ev): -18.9260 -18.9260 -18.7637 -18.7637 -5.7413 -5.7413 -5.3082 -5.3082 -3.9884 -3.9884 -3.5295 -3.5295 -3.3596 -3.3596 -3.0824 -3.0824 -0.4377 -0.4377 4.0617 4.0617 7.0021 7.0021 7.2705 7.2705 7.5417 7.5417 8.2972 8.2972 10.3559 10.3559 10.6031 10.6031 11.3750 11.3750 11.8441 11.8441 k =-0.0556 0.0233-0.0000 ( 3891 PWs) bands (ev): -18.9253 -18.9253 -18.7644 -18.7644 -5.7396 -5.7396 -5.3104 -5.3104 -3.9861 -3.9861 -3.5302 -3.5302 -3.3599 -3.3599 -3.0860 -3.0860 -0.4314 -0.4314 4.0586 4.0586 7.0027 7.0027 7.2688 7.2688 7.5475 7.5475 8.3079 8.3079 10.3183 10.3183 10.6062 10.6062 11.3627 11.3627 11.8488 11.8488 k =-0.0741 0.0311-0.0000 ( 3891 PWs) bands (ev): -18.9244 -18.9244 -18.7654 -18.7654 -5.7374 -5.7374 -5.3134 -5.3134 -3.9829 -3.9829 -3.5312 -3.5312 -3.3603 -3.3603 -3.0908 -3.0908 -0.4227 -0.4227 4.0545 4.0545 7.0035 7.0035 7.2663 7.2663 7.5555 7.5555 8.3223 8.3223 10.2677 10.2677 10.6118 10.6118 11.3437 11.3437 11.8554 11.8554 k =-0.0926 0.0389-0.0000 ( 3895 PWs) bands (ev): -18.9232 -18.9232 -18.7666 -18.7666 -5.7344 -5.7344 -5.3172 -5.3172 -3.9789 -3.9789 -3.5325 -3.5325 -3.3609 -3.3609 -3.0969 -3.0969 -0.4118 -0.4118 4.0494 4.0494 7.0045 7.0045 7.2633 7.2633 7.5658 7.5658 8.3397 8.3397 10.2065 10.2065 10.6203 10.6203 11.3170 11.3170 11.8643 11.8643 k =-0.1111 0.0467-0.0000 ( 3891 PWs) bands (ev): -18.9218 -18.9218 -18.7681 -18.7681 -5.7309 -5.7309 -5.3219 -5.3219 -3.9740 -3.9740 -3.5343 -3.5343 -3.3615 -3.3615 -3.1041 -3.1041 -0.3988 -0.3988 4.0436 4.0436 7.0057 7.0057 7.2596 7.2596 7.5781 7.5781 8.3594 8.3594 10.1374 10.1374 10.6314 10.6314 11.2827 11.2827 11.8756 11.8756 k =-0.1296 0.0544-0.0000 ( 3891 PWs) bands (ev): -18.9201 -18.9201 -18.7699 -18.7699 -5.7267 -5.7267 -5.3274 -5.3274 -3.9683 -3.9683 -3.5365 -3.5365 -3.3621 -3.3621 -3.1122 -3.1122 -0.3840 -0.3840 4.0371 4.0371 7.0072 7.0072 7.2553 7.2553 7.5924 7.5924 8.3805 8.3805 10.0629 10.0629 10.6450 10.6450 11.2414 11.2414 11.8889 11.8889 k =-0.1481 0.0622-0.0000 ( 3891 PWs) bands (ev): -18.9181 -18.9181 -18.7719 -18.7719 -5.7220 -5.7220 -5.3336 -5.3336 -3.9617 -3.9617 -3.5392 -3.5392 -3.3628 -3.3628 -3.1211 -3.1211 -0.3675 -0.3675 4.0303 4.0303 7.0088 7.0088 7.2506 7.2506 7.6085 7.6085 8.4018 8.4018 9.9857 9.9857 10.6609 10.6609 11.1949 11.1949 11.9035 11.9035 k =-0.1667 0.0700-0.0000 ( 3891 PWs) bands (ev): -18.9159 -18.9159 -18.7742 -18.7742 -5.7166 -5.7166 -5.3405 -5.3405 -3.9544 -3.9544 -3.5425 -3.5425 -3.3634 -3.3634 -3.1307 -3.1307 -0.3497 -0.3497 4.0233 4.0233 7.0107 7.0107 7.2454 7.2454 7.6262 7.6262 8.4222 8.4222 9.9077 9.9077 10.6787 10.6787 11.1449 11.1449 11.9113 11.9113 k =-0.1852 0.0778-0.0000 ( 3891 PWs) bands (ev): -18.9135 -18.9135 -18.7767 -18.7767 -5.7106 -5.7106 -5.3480 -5.3480 -3.9463 -3.9463 -3.5464 -3.5464 -3.3641 -3.3641 -3.1408 -3.1408 -0.3308 -0.3308 4.0164 4.0164 7.0128 7.0128 7.2399 7.2399 7.6452 7.6452 8.4404 8.4404 9.8309 9.8309 10.6983 10.6983 11.0941 11.0941 11.8809 11.8809 k =-0.2037 0.0856-0.0000 ( 3891 PWs) bands (ev): -18.9109 -18.9109 -18.7794 -18.7794 -5.7041 -5.7041 -5.3563 -5.3563 -3.9374 -3.9374 -3.5510 -3.5510 -3.3646 -3.3646 -3.1511 -3.1511 -0.3111 -0.3111 4.0097 4.0097 7.0151 7.0151 7.2341 7.2341 7.6651 7.6651 8.4554 8.4554 9.7566 9.7566 10.7192 10.7192 11.0446 11.0446 11.8276 11.8276 k =-0.2222 0.0933-0.0000 ( 3887 PWs) bands (ev): -18.9080 -18.9080 -18.7824 -18.7824 -5.6971 -5.6971 -5.3651 -5.3651 -3.9279 -3.9279 -3.5564 -3.5564 -3.3651 -3.3651 -3.1616 -3.1616 -0.2909 -0.2909 4.0033 4.0033 7.0175 7.0175 7.2281 7.2281 7.6856 7.6856 8.4664 8.4664 9.6859 9.6859 10.7412 10.7412 10.9990 10.9990 11.7710 11.7710 k =-0.2407 0.1011-0.0000 ( 3883 PWs) bands (ev): -18.9050 -18.9050 -18.7855 -18.7855 -5.6895 -5.6895 -5.3744 -5.3744 -3.9177 -3.9177 -3.5626 -3.5626 -3.3654 -3.3654 -3.1721 -3.1721 -0.2703 -0.2703 3.9975 3.9975 7.0200 7.0200 7.2220 7.2220 7.7058 7.7058 8.4730 8.4730 9.6191 9.6191 10.7638 10.7638 10.9596 10.9596 11.7143 11.7143 k =-0.2593 0.1089-0.0000 ( 3882 PWs) bands (ev): -18.9017 -18.9017 -18.7889 -18.7889 -5.6814 -5.6814 -5.3843 -5.3843 -3.9069 -3.9069 -3.5697 -3.5697 -3.3657 -3.3657 -3.1824 -3.1824 -0.2499 -0.2499 3.9924 3.9924 7.0227 7.0227 7.2158 7.2158 7.7253 7.7253 8.4754 8.4754 9.5561 9.5561 10.7864 10.7864 10.9284 10.9284 11.6589 11.6589 k =-0.2778 0.1167-0.0000 ( 3880 PWs) bands (ev): -18.8983 -18.8983 -18.7924 -18.7924 -5.6729 -5.6729 -5.3946 -5.3946 -3.8954 -3.8954 -3.5777 -3.5777 -3.3658 -3.3658 -3.1924 -3.1924 -0.2297 -0.2297 3.9880 3.9880 7.0254 7.0254 7.2097 7.2097 7.7430 7.7430 8.4748 8.4748 9.4962 9.4962 10.8082 10.8082 10.9074 10.9074 11.6055 11.6055 k =-0.2963 0.1245-0.0000 ( 3880 PWs) bands (ev): -18.8947 -18.8947 -18.7961 -18.7961 -5.6639 -5.6639 -5.4053 -5.4053 -3.8835 -3.8835 -3.5865 -3.5865 -3.3658 -3.3658 -3.2019 -3.2019 -0.2101 -0.2101 3.9843 3.9843 7.0281 7.0281 7.2038 7.2038 7.7580 7.7580 8.4729 8.4729 9.4383 9.4383 10.8278 10.8278 10.8982 10.8982 11.5547 11.5547 k =-0.3148 0.1322-0.0000 ( 3874 PWs) bands (ev): -18.8909 -18.8909 -18.8000 -18.8000 -5.6544 -5.6544 -5.4164 -5.4164 -3.8710 -3.8710 -3.5962 -3.5962 -3.3656 -3.3656 -3.2108 -3.2108 -0.1913 -0.1913 3.9815 3.9815 7.0308 7.0308 7.1981 7.1981 7.7694 7.7694 8.4721 8.4721 9.3813 9.3813 10.8445 10.8445 10.9014 10.9014 11.5072 11.5072 k =-0.3333 0.1400-0.0000 ( 3874 PWs) bands (ev): -18.8870 -18.8870 -18.8039 -18.8039 -5.6446 -5.6446 -5.4278 -5.4278 -3.8580 -3.8580 -3.6067 -3.6067 -3.3654 -3.3654 -3.2191 -3.2191 -0.1736 -0.1736 3.9793 3.9793 7.0334 7.0334 7.1926 7.1926 7.7763 7.7763 8.4746 8.4746 9.3240 9.3240 10.8598 10.8598 10.9143 10.9143 11.4633 11.4633 k =-0.3519 0.1478-0.0000 ( 3872 PWs) bands (ev): -18.8830 -18.8830 -18.8080 -18.8080 -5.6344 -5.6344 -5.4394 -5.4394 -3.8447 -3.8447 -3.6180 -3.6180 -3.3651 -3.3651 -3.2267 -3.2267 -0.1572 -0.1572 3.9779 3.9779 7.0360 7.0360 7.1876 7.1876 7.7784 7.7784 8.4825 8.4825 9.2659 9.2659 10.8768 10.8768 10.9319 10.9319 11.4234 11.4234 k =-0.3704 0.1556-0.0000 ( 3874 PWs) bands (ev): -18.8789 -18.8789 -18.8122 -18.8122 -5.6239 -5.6239 -5.4512 -5.4512 -3.8309 -3.8309 -3.6300 -3.6300 -3.3647 -3.3647 -3.2335 -3.2335 -0.1422 -0.1422 3.9771 3.9771 7.0384 7.0384 7.1829 7.1829 7.7759 7.7759 8.4972 8.4972 9.2066 9.2066 10.8965 10.8965 10.9510 10.9510 11.3880 11.3880 k =-0.3889 0.1633-0.0000 ( 3880 PWs) bands (ev): -18.8747 -18.8747 -18.8165 -18.8165 -5.6132 -5.6132 -5.4631 -5.4631 -3.8168 -3.8168 -3.6427 -3.6427 -3.3643 -3.3643 -3.2394 -3.2394 -0.1289 -0.1289 3.9767 3.9767 7.0406 7.0406 7.1788 7.1788 7.7697 7.7697 8.5193 8.5193 9.1461 9.1461 10.9180 10.9180 10.9697 10.9697 11.3574 11.3574 k =-0.4074 0.1711-0.0000 ( 3884 PWs) bands (ev): -18.8705 -18.8705 -18.8207 -18.8207 -5.6022 -5.6022 -5.4751 -5.4751 -3.8024 -3.8024 -3.6560 -3.6560 -3.3639 -3.3639 -3.2445 -3.2445 -0.1173 -0.1173 3.9767 3.9767 7.0425 7.0425 7.1752 7.1752 7.7610 7.7610 8.5488 8.5488 9.0847 9.0847 10.9395 10.9395 10.9871 10.9871 11.3318 11.3318 k =-0.4259 0.1789-0.0000 ( 3880 PWs) bands (ev): -18.8663 -18.8663 -18.8250 -18.8250 -5.5911 -5.5911 -5.4870 -5.4870 -3.7878 -3.7878 -3.6698 -3.6698 -3.3636 -3.3636 -3.2487 -3.2487 -0.1077 -0.1077 3.9770 3.9770 7.0442 7.0442 7.1722 7.1722 7.7512 7.7512 8.5850 8.5850 9.0229 9.0229 10.9591 10.9591 11.0024 11.0024 11.3112 11.3112 k =-0.4444 0.1867-0.0000 ( 3872 PWs) bands (ev): -18.8622 -18.8622 -18.8291 -18.8291 -5.5802 -5.5802 -5.4986 -5.4986 -3.7730 -3.7730 -3.6839 -3.6839 -3.3632 -3.3632 -3.2520 -3.2520 -0.1001 -0.1001 3.9773 3.9773 7.0455 7.0455 7.1698 7.1698 7.7420 7.7420 8.6271 8.6271 8.9612 8.9612 10.9753 10.9753 11.0150 11.0150 11.2958 11.2958 k =-0.4630 0.1945-0.0000 ( 3876 PWs) bands (ev): -18.8585 -18.8585 -18.8328 -18.8328 -5.5697 -5.5697 -5.5096 -5.5096 -3.7580 -3.7580 -3.6984 -3.6984 -3.3630 -3.3630 -3.2543 -3.2543 -0.0946 -0.0946 3.9776 3.9776 7.0465 7.0465 7.1681 7.1681 7.7344 7.7344 8.6741 8.6741 8.9005 8.9005 10.9873 10.9873 11.0244 11.0244 11.2852 11.2852 k =-0.4815 0.2022-0.0000 ( 3888 PWs) bands (ev): -18.8556 -18.8556 -18.8358 -18.8358 -5.5609 -5.5609 -5.5187 -5.5187 -3.7430 -3.7430 -3.7132 -3.7132 -3.3629 -3.3629 -3.2558 -3.2558 -0.0913 -0.0913 3.9778 3.9778 7.0471 7.0471 7.1670 7.1670 7.7295 7.7295 8.7247 8.7247 8.8417 8.8417 10.9946 10.9946 11.0302 11.0302 11.2791 11.2791 k =-0.5000 0.2100-0.0000 ( 3894 PWs) bands (ev): -18.8544 -18.8544 -18.8370 -18.8370 -5.5569 -5.5569 -5.5228 -5.5228 -3.7283 -3.7283 -3.7279 -3.7279 -3.3628 -3.3628 -3.2562 -3.2562 -0.0902 -0.0902 3.9779 3.9779 7.0473 7.0473 7.1667 7.1667 7.7278 7.7278 8.7664 8.7664 8.7973 8.7973 10.9970 10.9970 11.0322 11.0322 11.2771 11.2771 k =-0.5000 0.2100-0.0000 ( 3894 PWs) bands (ev): -18.8544 -18.8544 -18.8370 -18.8370 -5.5569 -5.5569 -5.5228 -5.5228 -3.7283 -3.7283 -3.7279 -3.7279 -3.3628 -3.3628 -3.2562 -3.2562 -0.0902 -0.0902 3.9779 3.9779 7.0473 7.0473 7.1667 7.1667 7.7278 7.7278 8.7664 8.7664 8.7973 8.7973 10.9970 10.9970 11.0322 11.0322 11.2771 11.2771 k =-0.4924 0.2282-0.0000 ( 3886 PWs) bands (ev): -18.8543 -18.8543 -18.8370 -18.8370 -5.5575 -5.5575 -5.5226 -5.5226 -3.7370 -3.7370 -3.7196 -3.7196 -3.3627 -3.3627 -3.2562 -3.2562 -0.0896 -0.0896 3.9798 3.9798 7.0464 7.0464 7.1658 7.1658 7.7290 7.7290 8.7679 8.7679 8.7978 8.7978 10.8855 10.8855 11.1367 11.1367 11.2824 11.2824 k =-0.4847 0.2463-0.0000 ( 3878 PWs) bands (ev): -18.8541 -18.8541 -18.8371 -18.8371 -5.5591 -5.5591 -5.5220 -5.5220 -3.7462 -3.7462 -3.7117 -3.7117 -3.3625 -3.3625 -3.2562 -3.2562 -0.0878 -0.0878 3.9853 3.9853 7.0439 7.0439 7.1632 7.1632 7.7325 7.7325 8.7723 8.7723 8.7992 8.7992 10.7561 10.7561 11.2233 11.2233 11.3200 11.3200 k =-0.4771 0.2645-0.0000 ( 3878 PWs) bands (ev): -18.8538 -18.8538 -18.8373 -18.8373 -5.5617 -5.5617 -5.5212 -5.5212 -3.7558 -3.7558 -3.7045 -3.7045 -3.3620 -3.3620 -3.2561 -3.2561 -0.0849 -0.0849 3.9945 3.9945 7.0399 7.0399 7.1590 7.1590 7.7380 7.7380 8.7795 8.7795 8.8018 8.8018 10.6261 10.6261 11.2468 11.2468 11.4169 11.4169 k =-0.4695 0.2826-0.0000 ( 3878 PWs) bands (ev): -18.8533 -18.8533 -18.8376 -18.8376 -5.5651 -5.5651 -5.5203 -5.5203 -3.7655 -3.7655 -3.6980 -3.6980 -3.3615 -3.3615 -3.2560 -3.2560 -0.0808 -0.0808 4.0073 4.0073 7.0344 7.0344 7.1530 7.1530 7.7454 7.7454 8.7890 8.7890 8.8060 8.8060 10.4968 10.4968 11.2519 11.2519 11.5257 11.5257 k =-0.4619 0.3008-0.0000 ( 3878 PWs) bands (ev): -18.8528 -18.8528 -18.8379 -18.8379 -5.5690 -5.5690 -5.5195 -5.5195 -3.7753 -3.7753 -3.6923 -3.6923 -3.3608 -3.3608 -3.2558 -3.2558 -0.0755 -0.0755 4.0236 4.0236 7.0275 7.0275 7.1456 7.1456 7.7541 7.7541 8.8001 8.8001 8.8127 8.8127 10.3691 10.3691 11.2542 11.2542 11.6273 11.6273 k =-0.4542 0.3189-0.0000 ( 3886 PWs) bands (ev): -18.8521 -18.8521 -18.8383 -18.8383 -5.5735 -5.5735 -5.5189 -5.5189 -3.7850 -3.7850 -3.6875 -3.6875 -3.3600 -3.3600 -3.2555 -3.2555 -0.0692 -0.0692 4.0433 4.0433 7.0193 7.0193 7.1367 7.1367 7.7636 7.7636 8.8111 8.8111 8.8234 8.8234 10.2438 10.2438 11.2565 11.2565 11.7137 11.7137 k =-0.4466 0.3371-0.0000 ( 3886 PWs) bands (ev): -18.8513 -18.8513 -18.8388 -18.8388 -5.5782 -5.5782 -5.5185 -5.5185 -3.7947 -3.7947 -3.6836 -3.6836 -3.3591 -3.3591 -3.2549 -3.2549 -0.0617 -0.0617 4.0664 4.0664 7.0099 7.0099 7.1264 7.1264 7.7737 7.7737 8.8219 8.8219 8.8381 8.8381 10.1219 10.1219 11.2598 11.2598 11.7779 11.7779 k =-0.4390 0.3553-0.0000 ( 3886 PWs) bands (ev): -18.8504 -18.8504 -18.8394 -18.8394 -5.5833 -5.5833 -5.5184 -5.5184 -3.8043 -3.8043 -3.6807 -3.6807 -3.3583 -3.3583 -3.2542 -3.2542 -0.0533 -0.0533 4.0926 4.0926 6.9993 6.9993 7.1150 7.1150 7.7837 7.7837 8.8343 8.8343 8.8547 8.8547 10.0044 10.0044 11.2648 11.2648 11.8146 11.8146 k =-0.4314 0.3734-0.0000 ( 3884 PWs) bands (ev): -18.8494 -18.8494 -18.8400 -18.8400 -5.5886 -5.5886 -5.5186 -5.5186 -3.8135 -3.8135 -3.6788 -3.6788 -3.3575 -3.3575 -3.2532 -3.2532 -0.0438 -0.0438 4.1218 4.1218 6.9875 6.9875 7.1025 7.1025 7.7933 7.7933 8.8492 8.8492 8.8713 8.8713 9.8930 9.8930 11.2719 11.2719 11.8232 11.8232 k =-0.4237 0.3916-0.0000 ( 3892 PWs) bands (ev): -18.8482 -18.8482 -18.8407 -18.8407 -5.5939 -5.5939 -5.5192 -5.5192 -3.8225 -3.8225 -3.6780 -3.6780 -3.3567 -3.3567 -3.2519 -3.2519 -0.0335 -0.0335 4.1538 4.1538 6.9742 6.9742 7.0890 7.0890 7.8023 7.8023 8.8669 8.8669 8.8863 8.8863 9.7897 9.7897 11.2814 11.2814 11.8088 11.8088 k =-0.4161 0.4097-0.0000 ( 3890 PWs) bands (ev): -18.8470 -18.8470 -18.8415 -18.8415 -5.5994 -5.5994 -5.5201 -5.5201 -3.8311 -3.8311 -3.6781 -3.6781 -3.3561 -3.3561 -3.2503 -3.2503 -0.0222 -0.0222 4.1884 4.1884 6.9594 6.9594 7.0749 7.0749 7.8106 7.8106 8.8841 8.8841 8.9004 8.9004 9.6975 9.6975 11.2934 11.2934 11.7781 11.7781 k =-0.4085 0.4279-0.0000 ( 3888 PWs) bands (ev): -18.8456 -18.8456 -18.8423 -18.8423 -5.6048 -5.6048 -5.5213 -5.5213 -3.8392 -3.8392 -3.6793 -3.6793 -3.3557 -3.3557 -3.2483 -3.2483 -0.0102 -0.0102 4.2254 4.2254 6.9427 6.9427 7.0601 7.0601 7.8183 7.8183 8.8882 8.8882 8.9228 8.9228 9.6205 9.6205 11.3078 11.3078 11.7370 11.7370 k =-0.4009 0.4460-0.0000 ( 3896 PWs) bands (ev): -18.8442 -18.8442 -18.8433 -18.8433 -5.6103 -5.6103 -5.5229 -5.5229 -3.8468 -3.8468 -3.6814 -3.6814 -3.3555 -3.3555 -3.2459 -3.2459 0.0025 0.0025 4.2646 4.2646 6.9239 6.9239 7.0449 7.0449 7.8256 7.8256 8.8751 8.8751 8.9534 8.9534 9.5631 9.5631 11.3243 11.3243 11.6900 11.6900 k =-0.3932 0.4642-0.0000 ( 3902 PWs) bands (ev): -18.8443 -18.8443 -18.8427 -18.8427 -5.6156 -5.6156 -5.5247 -5.5247 -3.8539 -3.8539 -3.6845 -3.6845 -3.3556 -3.3556 -3.2432 -3.2432 0.0159 0.0159 4.3056 4.3056 6.9026 6.9026 7.0295 7.0295 7.8330 7.8330 8.8443 8.8443 8.9896 8.9896 9.5287 9.5287 11.3416 11.3416 11.6409 11.6409 k =-0.3856 0.4823-0.0000 ( 3898 PWs) bands (ev): -18.8454 -18.8454 -18.8410 -18.8410 -5.6208 -5.6208 -5.5269 -5.5269 -3.8604 -3.8604 -3.6885 -3.6885 -3.3560 -3.3560 -3.2400 -3.2400 0.0298 0.0298 4.3482 4.3482 6.8785 6.8785 7.0140 7.0140 7.8409 7.8409 8.7959 8.7959 9.0308 9.0308 9.5177 9.5177 11.3574 11.3574 11.5940 11.5940 k =-0.3780 0.5005-0.0000 ( 3894 PWs) bands (ev): -18.8465 -18.8465 -18.8393 -18.8393 -5.6258 -5.6258 -5.5293 -5.5293 -3.8663 -3.8663 -3.6933 -3.6933 -3.3568 -3.3568 -3.2364 -3.2364 0.0441 0.0441 4.3921 4.3921 6.8513 6.8513 6.9986 6.9986 7.8500 7.8500 8.7333 8.7333 9.0767 9.0767 9.5270 9.5270 11.3663 11.3663 11.5561 11.5561 k =-0.3704 0.5186-0.0000 ( 3898 PWs) bands (ev): -18.8478 -18.8478 -18.8376 -18.8376 -5.6306 -5.6306 -5.5319 -5.5319 -3.8715 -3.8715 -3.6988 -3.6988 -3.3579 -3.3579 -3.2325 -3.2325 0.0588 0.0588 4.4369 4.4369 6.8208 6.8208 6.9836 6.9836 7.8608 7.8608 8.6610 8.6610 9.1272 9.1272 9.5520 9.5520 11.3588 11.3588 11.5367 11.5367 k =-0.3627 0.5368-0.0000 ( 3894 PWs) bands (ev): -18.8491 -18.8491 -18.8357 -18.8357 -5.6351 -5.6351 -5.5347 -5.5347 -3.8761 -3.8761 -3.7051 -3.7051 -3.3593 -3.3593 -3.2283 -3.2283 0.0738 0.0738 4.4822 4.4822 6.7868 6.7868 6.9691 6.9691 7.8738 7.8738 8.5832 8.5832 9.1821 9.1821 9.5886 9.5886 11.3309 11.3309 11.4769 11.4769 k =-0.3551 0.5550-0.0000 ( 3896 PWs) bands (ev): -18.8504 -18.8504 -18.8338 -18.8338 -5.6394 -5.6394 -5.5376 -5.5376 -3.8799 -3.8799 -3.7119 -3.7119 -3.3612 -3.3612 -3.2237 -3.2237 0.0889 0.0889 4.5278 4.5278 6.7494 6.7494 6.9552 6.9552 7.8895 7.8895 8.5032 8.5032 9.2411 9.2411 9.6333 9.6333 11.2902 11.2902 11.4154 11.4154 k =-0.3475 0.5731-0.0000 ( 3892 PWs) bands (ev): -18.8519 -18.8519 -18.8318 -18.8318 -5.6433 -5.6433 -5.5406 -5.5406 -3.8830 -3.8830 -3.7192 -3.7192 -3.3634 -3.3634 -3.2189 -3.2189 0.1039 0.1039 4.5731 4.5731 6.7088 6.7088 6.9422 6.9422 7.9082 7.9082 8.4231 8.4231 9.3040 9.3040 9.6836 9.6836 11.2447 11.2447 11.3571 11.3571 k =-0.3399 0.5913-0.0000 ( 3900 PWs) bands (ev): -18.8534 -18.8534 -18.8298 -18.8298 -5.6470 -5.6470 -5.5436 -5.5436 -3.8855 -3.8855 -3.7270 -3.7270 -3.3659 -3.3659 -3.2139 -3.2139 0.1189 0.1189 4.6177 4.6177 6.6652 6.6652 6.9301 6.9301 7.9299 7.9299 8.3448 8.3448 9.3703 9.3703 9.7376 9.7376 11.1985 11.1985 11.3019 11.3019 k =-0.3322 0.6094-0.0000 ( 3896 PWs) bands (ev): -18.8550 -18.8550 -18.8277 -18.8277 -5.6503 -5.6503 -5.5465 -5.5465 -3.8871 -3.8871 -3.7351 -3.7351 -3.3689 -3.3689 -3.2086 -3.2086 0.1336 0.1336 4.6612 4.6612 6.6191 6.6191 6.9191 6.9191 7.9548 7.9548 8.2694 8.2694 9.4399 9.4399 9.7936 9.7936 11.1537 11.1537 11.2505 11.2505 k =-0.3246 0.6276-0.0000 ( 3896 PWs) bands (ev): -18.8566 -18.8566 -18.8256 -18.8256 -5.6533 -5.6533 -5.5494 -5.5494 -3.8881 -3.8881 -3.7435 -3.7435 -3.3722 -3.3722 -3.2032 -3.2032 0.1478 0.1478 4.7030 4.7030 6.5708 6.5708 6.9092 6.9092 7.9828 7.9828 8.1981 8.1981 9.5124 9.5124 9.8498 9.8498 11.1116 11.1116 11.2030 11.2030 k =-0.3170 0.6457-0.0000 ( 3896 PWs) bands (ev): -18.8583 -18.8583 -18.8235 -18.8235 -5.6561 -5.6561 -5.5520 -5.5520 -3.8884 -3.8884 -3.7520 -3.7520 -3.3758 -3.3758 -3.1977 -3.1977 0.1615 0.1615 4.7427 4.7427 6.5208 6.5208 6.9006 6.9006 8.0137 8.0137 8.1316 8.1316 9.5874 9.5874 9.9046 9.9046 11.0729 11.0729 11.1603 11.1603 k =-0.3094 0.6639-0.0000 ( 3896 PWs) bands (ev): -18.8601 -18.8601 -18.8213 -18.8213 -5.6586 -5.6586 -5.5544 -5.5544 -3.8880 -3.8880 -3.7607 -3.7607 -3.3797 -3.3797 -3.1920 -3.1920 0.1745 0.1745 4.7796 4.7796 6.4698 6.4698 6.8932 6.8932 8.0458 8.0458 8.0722 8.0722 9.6647 9.6647 9.9562 9.9562 11.0381 11.0381 11.1232 11.1232 k =-0.3017 0.6820-0.0000 ( 3902 PWs) bands (ev): -18.8619 -18.8619 -18.8191 -18.8191 -5.6608 -5.6608 -5.5563 -5.5563 -3.8869 -3.8869 -3.7693 -3.7693 -3.3839 -3.3839 -3.1863 -3.1863 0.1866 0.1866 4.8134 4.8134 6.4182 6.4182 6.8872 6.8872 8.0142 8.0142 8.0852 8.0852 9.7438 9.7438 10.0027 10.0027 11.0071 11.0071 11.0931 11.0931 k =-0.2941 0.7002-0.0000 ( 3906 PWs) bands (ev): -18.8638 -18.8638 -18.8169 -18.8169 -5.6629 -5.6629 -5.5578 -5.5578 -3.8853 -3.8853 -3.7777 -3.7777 -3.3884 -3.3884 -3.1805 -3.1805 0.1977 0.1977 4.8434 4.8434 6.3666 6.3666 6.8827 6.8827 7.9663 7.9663 8.1234 8.1234 9.8244 9.8244 10.0419 10.0419 10.9796 10.9796 11.0718 11.0718 k =-0.2941 0.7002-0.0000 ( 3906 PWs) bands (ev): -18.8638 -18.8638 -18.8169 -18.8169 -5.6629 -5.6629 -5.5578 -5.5578 -3.8853 -3.8853 -3.7777 -3.7777 -3.3884 -3.3884 -3.1805 -3.1805 0.1977 0.1977 4.8434 4.8434 6.3666 6.3666 6.8827 6.8827 7.9663 7.9663 8.1234 8.1234 9.8244 9.8244 10.0419 10.0419 10.9796 10.9796 11.0718 11.0718 k =-0.2941 0.7002 0.0199 ( 3903 PWs) bands (ev): -18.8637 -18.8637 -18.8168 -18.8168 -5.6629 -5.6629 -5.5579 -5.5579 -3.8859 -3.8859 -3.7772 -3.7772 -3.3891 -3.3891 -3.1812 -3.1812 0.1986 0.1986 4.8397 4.8397 6.3681 6.3681 6.8785 6.8785 7.9692 7.9692 8.1227 8.1227 9.8236 9.8236 10.0521 10.0521 10.9776 10.9776 11.0642 11.0642 k =-0.2941 0.7002 0.0398 ( 3895 PWs) bands (ev): -18.8634 -18.8634 -18.8166 -18.8166 -5.6628 -5.6628 -5.5584 -5.5584 -3.8876 -3.8876 -3.7756 -3.7756 -3.3913 -3.3913 -3.1830 -3.1830 0.2013 0.2013 4.8287 4.8287 6.3725 6.3725 6.8661 6.8661 7.9779 7.9779 8.1205 8.1205 9.8214 9.8214 10.0827 10.0827 10.9691 10.9691 11.0453 11.0453 k =-0.2941 0.7002 0.0596 ( 3896 PWs) bands (ev): -18.8629 -18.8629 -18.8163 -18.8163 -5.6627 -5.6627 -5.5591 -5.5591 -3.8904 -3.8904 -3.7732 -3.7732 -3.3949 -3.3949 -3.1861 -3.1861 0.2057 0.2057 4.8101 4.8101 6.3798 6.3798 6.8466 6.8466 7.9921 7.9921 8.1167 8.1167 9.8176 9.8176 10.1328 10.1328 10.9449 10.9449 11.0269 11.0269 k =-0.2941 0.7002 0.0795 ( 3895 PWs) bands (ev): -18.8622 -18.8622 -18.8158 -18.8158 -5.6625 -5.6625 -5.5600 -5.5600 -3.8941 -3.8941 -3.7699 -3.7699 -3.3999 -3.3999 -3.1904 -3.1904 0.2119 0.2119 4.7841 4.7841 6.3899 6.3899 6.8210 6.8210 8.0116 8.0116 8.1116 8.1116 9.8124 9.8124 10.2012 10.2012 10.8985 10.8985 11.0190 11.0190 k =-0.2941 0.7002 0.0994 ( 3893 PWs) bands (ev): -18.8614 -18.8614 -18.8153 -18.8153 -5.6623 -5.6623 -5.5613 -5.5613 -3.8985 -3.8985 -3.7660 -3.7660 -3.4063 -3.4063 -3.1958 -3.1958 0.2199 0.2199 4.7506 4.7506 6.4025 6.4025 6.7911 6.7911 8.0358 8.0358 8.1054 8.1054 9.8059 9.8059 10.2862 10.2862 10.8361 10.8361 11.0189 11.0189 k =-0.2941 0.7002 0.1193 ( 3894 PWs) bands (ev): -18.8603 -18.8603 -18.8146 -18.8146 -5.6621 -5.6621 -5.5629 -5.5629 -3.9037 -3.9037 -3.7615 -3.7615 -3.4139 -3.4139 -3.2022 -3.2022 0.2296 0.2296 4.7096 4.7096 6.4175 6.4175 6.7584 6.7584 8.0622 8.0622 8.1003 8.1003 9.7985 9.7985 10.3860 10.3860 10.7644 10.7644 11.0231 11.0231 k =-0.2941 0.7002 0.1392 ( 3886 PWs) bands (ev): -18.8590 -18.8590 -18.8138 -18.8138 -5.6619 -5.6619 -5.5647 -5.5647 -3.9093 -3.9093 -3.7567 -3.7567 -3.4227 -3.4227 -3.2095 -3.2095 0.2411 0.2411 4.6613 4.6613 6.4345 6.4345 6.7245 6.7245 8.0747 8.0747 8.1118 8.1118 9.7904 9.7904 10.4981 10.4981 10.6874 10.6874 11.0304 11.0304 k =-0.2941 0.7002 0.1591 ( 3894 PWs) bands (ev): -18.8576 -18.8576 -18.8129 -18.8129 -5.6617 -5.6617 -5.5668 -5.5668 -3.9154 -3.9154 -3.7516 -3.7516 -3.4325 -3.4325 -3.2178 -3.2178 0.2544 0.2544 4.6057 4.6057 6.4531 6.4531 6.6910 6.6910 8.0668 8.0668 8.1464 8.1464 9.7821 9.7821 10.5910 10.5910 10.6372 10.6372 11.0401 11.0401 k =-0.2941 0.7002 0.1789 ( 3903 PWs) bands (ev): -18.8560 -18.8560 -18.8119 -18.8119 -5.6615 -5.6615 -5.5693 -5.5693 -3.9218 -3.9218 -3.7464 -3.7464 -3.4433 -3.4433 -3.2267 -3.2267 0.2694 0.2694 4.5431 4.5431 6.4726 6.4726 6.6593 6.6593 8.0536 8.0536 8.1883 8.1883 9.7741 9.7741 10.5182 10.5182 10.7597 10.7597 11.0521 11.0521 k =-0.2941 0.7002 0.1988 ( 3899 PWs) bands (ev): -18.8543 -18.8543 -18.8108 -18.8108 -5.6615 -5.6615 -5.5720 -5.5720 -3.9284 -3.9284 -3.7411 -3.7411 -3.4548 -3.4548 -3.2363 -3.2363 0.2863 0.2863 4.4740 4.4740 6.4919 6.4919 6.6310 6.6310 8.0379 8.0379 8.2344 8.2344 9.7666 9.7666 10.4348 10.4348 10.8989 10.8989 11.0660 11.0660 k =-0.2941 0.7002 0.2187 ( 3897 PWs) bands (ev): -18.8524 -18.8524 -18.8096 -18.8096 -5.6615 -5.6615 -5.5750 -5.5750 -3.9352 -3.9352 -3.7358 -3.7358 -3.4671 -3.4671 -3.2465 -3.2465 0.3048 0.3048 4.3987 4.3987 6.5083 6.5083 6.6090 6.6090 8.0204 8.0204 8.2835 8.2835 9.7603 9.7603 10.3513 10.3513 11.0389 11.0389 11.0855 11.0855 k =-0.2941 0.7002 0.2386 ( 3903 PWs) bands (ev): -18.8504 -18.8504 -18.8084 -18.8084 -5.6617 -5.6617 -5.5783 -5.5783 -3.9421 -3.9421 -3.7307 -3.7307 -3.4798 -3.4798 -3.2570 -3.2570 0.3252 0.3252 4.3179 4.3179 6.5162 6.5162 6.5989 6.5989 8.0013 8.0013 8.3350 8.3350 9.7554 9.7554 10.2691 10.2691 11.0898 11.0898 11.1970 11.1970 k =-0.2941 0.7002 0.2585 ( 3909 PWs) bands (ev): -18.8482 -18.8482 -18.8071 -18.8071 -5.6620 -5.6620 -5.5819 -5.5819 -3.9490 -3.9490 -3.7258 -3.7258 -3.4928 -3.4928 -3.2678 -3.2678 0.3473 0.3473 4.2321 4.2321 6.5111 6.5111 6.6048 6.6048 7.9810 7.9810 8.3880 8.3880 9.7524 9.7524 10.1892 10.1892 11.1049 11.1049 11.3435 11.3435 k =-0.2941 0.7002 0.2783 ( 3903 PWs) bands (ev): -18.8459 -18.8459 -18.8057 -18.8057 -5.6624 -5.6624 -5.5858 -5.5858 -3.9560 -3.9560 -3.7213 -3.7213 -3.5059 -3.5059 -3.2788 -3.2788 0.3712 0.3712 4.1420 4.1420 6.4983 6.4983 6.6213 6.6213 7.9597 7.9597 8.4415 8.4415 9.7514 9.7514 10.1127 10.1127 11.1176 11.1176 11.4874 11.4874 k =-0.2941 0.7002 0.2982 ( 3901 PWs) bands (ev): -18.8435 -18.8435 -18.8043 -18.8043 -5.6631 -5.6631 -5.5900 -5.5900 -3.9628 -3.9628 -3.7173 -3.7173 -3.5190 -3.5190 -3.2898 -3.2898 0.3969 0.3969 4.0482 4.0482 6.4837 6.4837 6.6416 6.6416 7.9380 7.9380 8.4943 8.4943 9.7527 9.7527 10.0405 10.0405 11.1283 11.1283 11.6236 11.6236 k =-0.2941 0.7002 0.3181 ( 3901 PWs) bands (ev): -18.8410 -18.8410 -18.8028 -18.8028 -5.6640 -5.6640 -5.5944 -5.5944 -3.9695 -3.9695 -3.7140 -3.7140 -3.5318 -3.5318 -3.3008 -3.3008 0.4243 0.4243 3.9513 3.9513 6.4698 6.4698 6.6628 6.6628 7.9161 7.9161 8.5452 8.5452 9.7563 9.7563 9.9739 9.9739 11.1367 11.1367 11.7475 11.7475 k =-0.2941 0.7002 0.3380 ( 3907 PWs) bands (ev): -18.8385 -18.8385 -18.8014 -18.8014 -5.6651 -5.6651 -5.5991 -5.5991 -3.9760 -3.9760 -3.7115 -3.7115 -3.5440 -3.5440 -3.3116 -3.3116 0.4536 0.4536 3.8519 3.8519 6.4575 6.4575 6.6833 6.6833 7.8948 7.8948 8.5926 8.5926 9.7622 9.7622 9.9142 9.9142 11.1430 11.1430 11.8547 11.8547 k =-0.2941 0.7002 0.3579 ( 3909 PWs) bands (ev): -18.8358 -18.8358 -18.7999 -18.7999 -5.6664 -5.6664 -5.6041 -5.6041 -3.9822 -3.9822 -3.7100 -3.7100 -3.5554 -3.5554 -3.3221 -3.3221 0.4847 0.4847 3.7505 3.7505 6.4469 6.4469 6.7023 6.7023 7.8745 7.8745 8.6346 8.6346 9.7699 9.7699 9.8632 9.8632 11.1474 11.1474 11.9426 11.9426 k =-0.2941 0.7002 0.3777 ( 3911 PWs) bands (ev): -18.8331 -18.8331 -18.7984 -18.7984 -5.6680 -5.6680 -5.6092 -5.6092 -3.9881 -3.9881 -3.7098 -3.7098 -3.5658 -3.5658 -3.3322 -3.3322 0.5176 0.5176 3.6477 3.6477 6.4380 6.4380 6.7191 6.7191 7.8557 7.8557 8.6695 8.6695 9.7777 9.7777 9.8239 9.8239 11.1503 11.1503 12.0115 12.0115 k =-0.2941 0.7002 0.3976 ( 3905 PWs) bands (ev): -18.8304 -18.8304 -18.7969 -18.7969 -5.6698 -5.6698 -5.6145 -5.6145 -3.9936 -3.9936 -3.7110 -3.7110 -3.5749 -3.5749 -3.3419 -3.3419 0.5523 0.5523 3.5439 3.5439 6.4307 6.4307 6.7331 6.7331 7.8391 7.8391 8.6954 8.6954 9.7757 9.7757 9.8074 9.8074 11.1525 11.1525 12.0641 12.0641 k =-0.2941 0.7002 0.4175 ( 3904 PWs) bands (ev): -18.8276 -18.8276 -18.7955 -18.7955 -5.6719 -5.6719 -5.6200 -5.6200 -3.9987 -3.9987 -3.7136 -3.7136 -3.5827 -3.5827 -3.3510 -3.3510 0.5888 0.5888 3.4396 3.4396 6.4249 6.4249 6.7441 6.7441 7.8251 7.8251 8.7110 8.7110 9.7623 9.7623 9.8160 9.8160 11.1545 11.1545 12.1044 12.1044 k =-0.2941 0.7002 0.4374 ( 3902 PWs) bands (ev): -18.8249 -18.8249 -18.7941 -18.7941 -5.6741 -5.6741 -5.6256 -5.6256 -4.0033 -4.0033 -3.7178 -3.7178 -3.5890 -3.5890 -3.3595 -3.3595 0.6272 0.6272 3.3350 3.3350 6.4206 6.4206 6.7516 6.7516 7.8141 7.8141 8.7154 8.7154 9.7561 9.7561 9.8310 9.8310 11.1570 11.1570 12.1363 12.1363 k =-0.2941 0.7002 0.4573 ( 3906 PWs) bands (ev): -18.8221 -18.8221 -18.7927 -18.7927 -5.6766 -5.6766 -5.6314 -5.6314 -4.0075 -4.0075 -3.7233 -3.7233 -3.5941 -3.5941 -3.3673 -3.3673 0.6675 0.6675 3.2306 3.2306 6.4175 6.4175 6.7556 6.7556 7.8065 7.8065 8.7090 8.7090 9.7601 9.7601 9.8484 9.8484 11.1606 11.1606 12.1630 12.1630 k =-0.2941 0.7002 0.4772 ( 3918 PWs) bands (ev): -18.8193 -18.8193 -18.7914 -18.7914 -5.6792 -5.6792 -5.6371 -5.6371 -4.0111 -4.0111 -3.7299 -3.7299 -3.5981 -3.5981 -3.3743 -3.3743 0.7097 0.7097 3.1267 3.1267 6.4157 6.4157 6.7559 6.7559 7.8025 7.8025 8.6928 8.6928 9.7734 9.7734 9.8671 9.8671 11.1662 11.1662 12.1870 12.1870 k =-0.2941 0.7002 0.4970 ( 3916 PWs) bands (ev): -18.8166 -18.8166 -18.7902 -18.7902 -5.6819 -5.6819 -5.6429 -5.6429 -4.0143 -4.0143 -3.7372 -3.7372 -3.6014 -3.6014 -3.3806 -3.3806 0.7538 0.7538 3.0234 3.0234 6.4149 6.4149 6.7527 6.7527 7.8020 7.8020 8.6684 8.6684 9.7940 9.7940 9.8867 9.8867 11.1740 11.1740 12.2097 12.2097 k =-0.2941 0.7002 0.5169 ( 3904 PWs) bands (ev): -18.8139 -18.8139 -18.7890 -18.7890 -5.6848 -5.6848 -5.6487 -5.6487 -4.0169 -4.0169 -3.7451 -3.7451 -3.6041 -3.6041 -3.3862 -3.3862 0.7998 0.7998 2.9211 2.9211 6.4152 6.4152 6.7462 6.7462 7.8050 7.8050 8.6377 8.6377 9.8198 9.8198 9.9069 9.9069 11.1848 11.1848 12.2317 12.2317 k =-0.2941 0.7002 0.5368 ( 3908 PWs) bands (ev): -18.8112 -18.8112 -18.7880 -18.7880 -5.6876 -5.6876 -5.6544 -5.6544 -4.0190 -4.0190 -3.7531 -3.7531 -3.6066 -3.6066 -3.3909 -3.3909 0.8478 0.8478 2.8199 2.8199 6.4165 6.4165 6.7368 6.7368 7.8115 7.8115 8.6023 8.6023 9.8486 9.8486 9.9272 9.9272 11.1988 11.1988 12.2526 12.2526 k =-0.2941 0.7002 0.5567 ( 3908 PWs) bands (ev): -18.8087 -18.8087 -18.7870 -18.7870 -5.6905 -5.6905 -5.6600 -5.6600 -4.0206 -4.0206 -3.7612 -3.7612 -3.6089 -3.6089 -3.3948 -3.3948 0.8977 0.8977 2.7199 2.7199 6.4187 6.4187 6.7248 6.7248 7.8210 7.8210 8.5637 8.5637 9.8786 9.8786 9.9475 9.9475 11.2164 11.2164 12.2706 12.2706 k =-0.2941 0.7002 0.5766 ( 3908 PWs) bands (ev): -18.8062 -18.8062 -18.7862 -18.7862 -5.6934 -5.6934 -5.6654 -5.6654 -4.0218 -4.0218 -3.7690 -3.7690 -3.6112 -3.6112 -3.3981 -3.3981 0.9496 0.9496 2.6215 2.6215 6.4219 6.4219 6.7107 6.7107 7.8335 7.8335 8.5231 8.5231 9.9085 9.9085 9.9674 9.9674 11.2379 11.2379 12.2821 12.2821 k =-0.2941 0.7002 0.5964 ( 3908 PWs) bands (ev): -18.8037 -18.8037 -18.7855 -18.7855 -5.6961 -5.6961 -5.6706 -5.6706 -4.0226 -4.0226 -3.7765 -3.7765 -3.6135 -3.6135 -3.4007 -3.4007 1.0036 1.0036 2.5246 2.5246 6.4260 6.4260 6.6950 6.6950 7.8485 7.8485 8.4815 8.4815 9.9370 9.9370 9.9866 9.9866 11.2634 11.2634 12.2816 12.2816 k =-0.2941 0.7002 0.6163 ( 3914 PWs) bands (ev): -18.8014 -18.8014 -18.7849 -18.7849 -5.6987 -5.6987 -5.6756 -5.6756 -4.0230 -4.0230 -3.7835 -3.7835 -3.6158 -3.6158 -3.4027 -3.4027 1.0595 1.0595 2.4294 2.4294 6.4311 6.4311 6.6780 6.6780 7.8658 7.8658 8.4395 8.4395 9.9636 9.9636 10.0049 10.0049 11.2930 11.2930 12.2639 12.2639 k =-0.2941 0.7002 0.6362 ( 3898 PWs) bands (ev): -18.7992 -18.7992 -18.7845 -18.7845 -5.7011 -5.7011 -5.6802 -5.6802 -4.0232 -4.0232 -3.7900 -3.7900 -3.6181 -3.6181 -3.4042 -3.4042 1.1175 1.1175 2.3360 2.3360 6.4370 6.4370 6.6603 6.6603 7.8851 7.8851 8.3976 8.3976 9.9877 9.9877 10.0221 10.0221 11.3268 11.3268 12.2283 12.2283 k =-0.2941 0.7002 0.6561 ( 3908 PWs) bands (ev): -18.7972 -18.7972 -18.7842 -18.7842 -5.7033 -5.7033 -5.6845 -5.6845 -4.0231 -4.0231 -3.7958 -3.7958 -3.6204 -3.6204 -3.4053 -3.4053 1.1776 1.1776 2.2444 2.2444 6.4440 6.4440 6.6421 6.6421 7.9064 7.9064 8.3564 8.3564 10.0090 10.0090 10.0378 10.0378 11.3647 11.3647 12.1788 12.1788 k =-0.2941 0.7002 0.6760 ( 3908 PWs) bands (ev): -18.7952 -18.7952 -18.7841 -18.7841 -5.7052 -5.7052 -5.6885 -5.6885 -4.0228 -4.0228 -3.8010 -3.8010 -3.6225 -3.6225 -3.4060 -3.4060 1.2397 1.2397 2.1549 2.1549 6.4518 6.4518 6.6237 6.6237 7.9292 7.9292 8.3160 8.3160 10.0276 10.0276 10.0516 10.0516 11.4067 11.4067 12.1206 12.1206 k =-0.2941 0.7002 0.6959 ( 3907 PWs) bands (ev): -18.7934 -18.7934 -18.7841 -18.7841 -5.7068 -5.7068 -5.6919 -5.6919 -4.0224 -4.0224 -3.8054 -3.8054 -3.6245 -3.6245 -3.4065 -3.4065 1.3039 1.3039 2.0673 2.0673 6.4606 6.4606 6.6056 6.6056 7.9537 7.9537 8.2767 8.2767 10.0435 10.0435 10.0634 10.0634 11.4525 11.4525 12.0576 12.0576 k =-0.2941 0.7002 0.7157 ( 3907 PWs) bands (ev): -18.7917 -18.7917 -18.7843 -18.7843 -5.7081 -5.7081 -5.6949 -5.6949 -4.0220 -4.0220 -3.8091 -3.8091 -3.6262 -3.6262 -3.4068 -3.4068 1.3702 1.3702 1.9819 1.9819 6.4704 6.4704 6.5879 6.5879 7.9795 7.9795 8.2386 8.2386 10.0568 10.0568 10.0728 10.0728 11.5020 11.5020 11.9921 11.9921 k =-0.2941 0.7002 0.7356 ( 3907 PWs) bands (ev): -18.7902 -18.7902 -18.7846 -18.7846 -5.7090 -5.7090 -5.6973 -5.6973 -4.0216 -4.0216 -3.8120 -3.8120 -3.6276 -3.6276 -3.4069 -3.4069 1.4384 1.4384 1.8987 1.8987 6.4810 6.4810 6.5709 6.5709 8.0067 8.0067 8.2019 8.2019 10.0675 10.0675 10.0798 10.0798 11.5549 11.5549 11.9257 11.9257 k =-0.2941 0.7002 0.7555 ( 3911 PWs) bands (ev): -18.7889 -18.7889 -18.7851 -18.7851 -5.7097 -5.7097 -5.6991 -5.6991 -4.0213 -4.0213 -3.8141 -3.8141 -3.6287 -3.6287 -3.4070 -3.4070 1.5083 1.5083 1.8181 1.8181 6.4923 6.4923 6.5550 6.5550 8.0351 8.0351 8.1668 8.1668 10.0758 10.0758 10.0841 10.0841 11.6109 11.6109 11.8597 11.8597 k =-0.2941 0.7002 0.7754 ( 3910 PWs) bands (ev): -18.7877 -18.7877 -18.7858 -18.7858 -5.7100 -5.7100 -5.7002 -5.7002 -4.0211 -4.0211 -3.8153 -3.8153 -3.6293 -3.6293 -3.4071 -3.4071 1.5788 1.5788 1.7412 1.7412 6.5033 6.5033 6.5411 6.5411 8.0639 8.0639 8.1338 8.1338 10.0817 10.0817 10.0859 10.0859 11.6698 11.6698 11.7946 11.7946 k =-0.2941 0.7002 0.7953 ( 3910 PWs) bands (ev): -18.7867 -18.7867 -18.7867 -18.7867 -5.7101 -5.7101 -5.7005 -5.7005 -4.0210 -4.0210 -3.8157 -3.8157 -3.6295 -3.6295 -3.4071 -3.4071 1.6307 1.6307 1.6871 1.6871 6.5097 6.5097 6.5338 6.5338 8.0846 8.0846 8.1117 8.1117 10.0847 10.0847 10.0854 10.0854 11.7289 11.7289 11.7335 11.7335 k =-0.2941 0.7002 0.7953 ( 3910 PWs) bands (ev): -18.7867 -18.7867 -18.7867 -18.7867 -5.7101 -5.7101 -5.7005 -5.7005 -4.0210 -4.0210 -3.8157 -3.8157 -3.6295 -3.6295 -3.4071 -3.4071 1.6307 1.6307 1.6871 1.6871 6.5097 6.5097 6.5338 6.5338 8.0846 8.0846 8.1117 8.1117 10.0847 10.0847 10.0854 10.0854 11.7289 11.7289 11.7335 11.7335 k =-0.3017 0.6820 0.7953 ( 3910 PWs) bands (ev): -18.7868 -18.7868 -18.7868 -18.7868 -5.7107 -5.7107 -5.7016 -5.7016 -4.0233 -4.0233 -3.8198 -3.8198 -3.6230 -3.6230 -3.4005 -3.4005 1.6410 1.6410 1.6999 1.6999 6.4872 6.4872 6.5089 6.5089 8.0896 8.0896 8.1198 8.1198 10.0768 10.0768 10.0786 10.0786 11.6212 11.6212 11.6248 11.6248 k =-0.3094 0.6639 0.7953 ( 3920 PWs) bands (ev): -18.7869 -18.7869 -18.7869 -18.7869 -5.7112 -5.7112 -5.7027 -5.7027 -4.0252 -4.0252 -3.8244 -3.8244 -3.6156 -3.6156 -3.3940 -3.3940 1.6516 1.6516 1.7130 1.7130 6.4659 6.4659 6.4854 6.4854 8.0953 8.0953 8.1282 8.1282 10.0636 10.0636 10.0660 10.0660 11.5132 11.5132 11.5160 11.5160 k =-0.3170 0.6457 0.7953 ( 3912 PWs) bands (ev): -18.7871 -18.7871 -18.7871 -18.7871 -5.7118 -5.7118 -5.7037 -5.7037 -4.0266 -4.0266 -3.8292 -3.8292 -3.6074 -3.6074 -3.3877 -3.3877 1.6626 1.6626 1.7261 1.7261 6.4461 6.4461 6.4637 6.4637 8.1015 8.1015 8.1370 8.1370 10.0457 10.0457 10.0485 10.0485 11.4054 11.4054 11.4079 11.4079 k =-0.3246 0.6276 0.7953 ( 3908 PWs) bands (ev): -18.7873 -18.7873 -18.7873 -18.7873 -5.7123 -5.7123 -5.7048 -5.7048 -4.0276 -4.0276 -3.8343 -3.8343 -3.5985 -3.5985 -3.3816 -3.3816 1.6738 1.6738 1.7391 1.7391 6.4280 6.4280 6.4440 6.4440 8.1081 8.1081 8.1457 8.1457 10.0239 10.0239 10.0269 10.0269 11.2983 11.2983 11.3008 11.3008 k =-0.3322 0.6094 0.7953 ( 3904 PWs) bands (ev): -18.7875 -18.7875 -18.7875 -18.7875 -5.7128 -5.7128 -5.7058 -5.7058 -4.0281 -4.0281 -3.8396 -3.8396 -3.5891 -3.5891 -3.3757 -3.3757 1.6852 1.6852 1.7519 1.7519 6.4119 6.4119 6.4266 6.4266 8.1146 8.1146 8.1540 8.1540 9.9991 9.9991 10.0023 10.0023 11.1925 11.1925 11.1953 11.1953 k =-0.3399 0.5913 0.7953 ( 3900 PWs) bands (ev): -18.7877 -18.7877 -18.7877 -18.7877 -5.7133 -5.7133 -5.7068 -5.7068 -4.0282 -4.0282 -3.8450 -3.8450 -3.5792 -3.5792 -3.3700 -3.3700 1.6965 1.6965 1.7644 1.7644 6.3983 6.3983 6.4118 6.4118 8.1207 8.1207 8.1615 8.1615 9.9726 9.9726 9.9758 9.9758 11.0885 11.0885 11.0919 11.0919 k =-0.3475 0.5731 0.7953 ( 3904 PWs) bands (ev): -18.7879 -18.7879 -18.7879 -18.7879 -5.7138 -5.7138 -5.7078 -5.7078 -4.0278 -4.0278 -3.8504 -3.8504 -3.5689 -3.5689 -3.3647 -3.3647 1.7077 1.7077 1.7764 1.7764 6.3872 6.3872 6.3998 6.3998 8.1258 8.1258 8.1677 8.1677 9.9452 9.9452 9.9486 9.9486 10.9868 10.9868 10.9910 10.9910 k =-0.3551 0.5550 0.7953 ( 3900 PWs) bands (ev): -18.7881 -18.7881 -18.7881 -18.7881 -5.7143 -5.7143 -5.7088 -5.7088 -4.0270 -4.0270 -3.8558 -3.8558 -3.5582 -3.5582 -3.3596 -3.3596 1.7187 1.7187 1.7878 1.7878 6.3789 6.3789 6.3908 6.3908 8.1294 8.1294 8.1719 8.1719 9.9183 9.9183 9.9220 9.9220 10.8878 10.8878 10.8932 10.8932 k =-0.3627 0.5368 0.7953 ( 3900 PWs) bands (ev): -18.7883 -18.7883 -18.7883 -18.7883 -5.7148 -5.7148 -5.7098 -5.7098 -4.0258 -4.0258 -3.8612 -3.8612 -3.5472 -3.5472 -3.3550 -3.3550 1.7295 1.7295 1.7985 1.7985 6.3738 6.3738 6.3849 6.3849 8.1307 8.1307 8.1736 8.1736 9.8930 9.8930 9.8972 9.8972 10.7922 10.7922 10.7990 10.7990 k =-0.3704 0.5186 0.7953 ( 3900 PWs) bands (ev): -18.7885 -18.7885 -18.7885 -18.7885 -5.7153 -5.7153 -5.7107 -5.7107 -4.0241 -4.0241 -3.8666 -3.8666 -3.5361 -3.5361 -3.3507 -3.3507 1.7399 1.7399 1.8084 1.8084 6.3718 6.3718 6.3824 6.3824 8.1292 8.1292 8.1719 8.1719 9.8705 9.8705 9.8755 9.8755 10.7005 10.7005 10.7089 10.7089 k =-0.3780 0.5005 0.7953 ( 3896 PWs) bands (ev): -18.7888 -18.7888 -18.7888 -18.7888 -5.7158 -5.7158 -5.7117 -5.7117 -4.0221 -4.0221 -3.8720 -3.8720 -3.5247 -3.5247 -3.3468 -3.3468 1.7499 1.7499 1.8175 1.8175 6.3731 6.3731 6.3833 6.3833 8.1243 8.1243 8.1664 8.1664 9.8518 9.8518 9.8580 9.8580 10.6130 10.6130 10.6236 10.6236 k =-0.3856 0.4823 0.7953 ( 3892 PWs) bands (ev): -18.7890 -18.7890 -18.7890 -18.7890 -5.7163 -5.7163 -5.7126 -5.7126 -4.0196 -4.0196 -3.8772 -3.8772 -3.5133 -3.5133 -3.3434 -3.3434 1.7594 1.7594 1.8257 1.8257 6.3779 6.3779 6.3876 6.3876 8.1152 8.1152 8.1563 8.1563 9.8378 9.8378 9.8458 9.8458 10.5305 10.5305 10.5435 10.5435 k =-0.3932 0.4642 0.7953 ( 3884 PWs) bands (ev): -18.7892 -18.7892 -18.7892 -18.7892 -5.7168 -5.7168 -5.7135 -5.7135 -4.0168 -4.0168 -3.8825 -3.8825 -3.5018 -3.5018 -3.3405 -3.3405 1.7684 1.7684 1.8329 1.8329 6.3860 6.3860 6.3952 6.3952 8.1016 8.1016 8.1412 8.1412 9.8293 9.8293 9.8396 9.8396 10.4534 10.4534 10.4692 10.4692 k =-0.4009 0.4460 0.7953 ( 3892 PWs) bands (ev): -18.7894 -18.7894 -18.7894 -18.7894 -5.7174 -5.7174 -5.7144 -5.7144 -4.0137 -4.0137 -3.8877 -3.8877 -3.4903 -3.4903 -3.3381 -3.3381 1.7769 1.7769 1.8392 1.8392 6.3975 6.3975 6.4063 6.4063 8.0831 8.0831 8.1210 8.1210 9.8267 9.8267 9.8399 9.8399 10.3822 10.3822 10.4015 10.4015 k =-0.4085 0.4279 0.7953 ( 3894 PWs) bands (ev): -18.7896 -18.7896 -18.7896 -18.7896 -5.7179 -5.7179 -5.7152 -5.7152 -4.0102 -4.0102 -3.8929 -3.8929 -3.4789 -3.4789 -3.3363 -3.3363 1.7849 1.7849 1.8445 1.8445 6.4122 6.4122 6.4205 6.4205 8.0598 8.0598 8.0955 8.0955 9.8298 9.8298 9.8469 9.8469 10.3178 10.3178 10.3412 10.3412 k =-0.4161 0.4097 0.7953 ( 3898 PWs) bands (ev): -18.7898 -18.7898 -18.7898 -18.7898 -5.7184 -5.7184 -5.7160 -5.7160 -4.0065 -4.0065 -3.8980 -3.8980 -3.4675 -3.4675 -3.3350 -3.3350 1.7924 1.7924 1.8488 1.8488 6.4299 6.4299 6.4377 6.4377 8.0319 8.0319 8.0652 8.0652 9.8380 9.8380 9.8598 9.8598 10.2611 10.2611 10.2896 10.2896 k =-0.4237 0.3916 0.7953 ( 3898 PWs) bands (ev): -18.7900 -18.7900 -18.7900 -18.7900 -5.7189 -5.7189 -5.7168 -5.7168 -4.0025 -4.0025 -3.9031 -3.9031 -3.4564 -3.4564 -3.3344 -3.3344 1.7993 1.7993 1.8521 1.8521 6.4502 6.4502 6.4575 6.4575 8.0000 8.0000 8.0306 8.0306 9.8497 9.8497 9.8771 9.8771 10.2141 10.2141 10.2484 10.2484 k =-0.4314 0.3734 0.7953 ( 3894 PWs) bands (ev): -18.7902 -18.7902 -18.7902 -18.7902 -5.7193 -5.7193 -5.7175 -5.7175 -3.9983 -3.9983 -3.9082 -3.9082 -3.4454 -3.4454 -3.3344 -3.3344 1.8058 1.8058 1.8546 1.8546 6.4729 6.4729 6.4795 6.4795 7.9647 7.9647 7.9925 7.9925 9.8622 9.8622 9.8955 9.8955 10.1799 10.1799 10.2204 10.2204 k =-0.4390 0.3553 0.7953 ( 3898 PWs) bands (ev): -18.7904 -18.7904 -18.7904 -18.7904 -5.7197 -5.7197 -5.7182 -5.7182 -3.9939 -3.9939 -3.9133 -3.9133 -3.4348 -3.4348 -3.3350 -3.3350 1.8118 1.8118 1.8562 1.8562 6.4973 6.4973 6.5032 6.5032 7.9273 7.9273 7.9522 7.9522 9.8722 9.8722 9.9094 9.9094 10.1637 10.1637 10.2088 10.2088 k =-0.4466 0.3371 0.7953 ( 3900 PWs) bands (ev): -18.7905 -18.7905 -18.7905 -18.7905 -5.7201 -5.7201 -5.7188 -5.7188 -3.9893 -3.9893 -3.9184 -3.9184 -3.4244 -3.4244 -3.3363 -3.3363 1.8173 1.8173 1.8570 1.8570 6.5227 6.5227 6.5279 6.5279 7.8888 7.8888 7.9107 7.9107 9.8764 9.8764 9.9134 9.9134 10.1709 10.1709 10.2162 10.2162 k =-0.4542 0.3189 0.7953 ( 3892 PWs) bands (ev): -18.7907 -18.7907 -18.7907 -18.7907 -5.7205 -5.7205 -5.7194 -5.7194 -3.9845 -3.9845 -3.9235 -3.9235 -3.4144 -3.4144 -3.3383 -3.3383 1.8225 1.8225 1.8572 1.8572 6.5483 6.5483 6.5528 6.5528 7.8507 7.8507 7.8696 7.8696 9.8742 9.8742 9.9065 9.9065 10.2015 10.2015 10.2430 10.2430 k =-0.4619 0.3008 0.7953 ( 3896 PWs) bands (ev): -18.7908 -18.7908 -18.7908 -18.7908 -5.7207 -5.7207 -5.7199 -5.7199 -3.9797 -3.9797 -3.9286 -3.9286 -3.4049 -3.4049 -3.3410 -3.3410 1.8273 1.8273 1.8566 1.8566 6.5732 6.5732 6.5768 6.5768 7.8146 7.8146 7.8304 7.8304 9.8675 9.8675 9.8934 9.8934 10.2507 10.2507 10.2867 10.2867 k =-0.4695 0.2826 0.7953 ( 3900 PWs) bands (ev): -18.7909 -18.7909 -18.7909 -18.7909 -5.7210 -5.7210 -5.7203 -5.7203 -3.9747 -3.9747 -3.9337 -3.9337 -3.3958 -3.3958 -3.3444 -3.3444 1.8318 1.8318 1.8555 1.8555 6.5961 6.5961 6.5990 6.5990 7.7821 7.7821 7.7949 7.7949 9.8589 9.8589 9.8785 9.8785 10.3131 10.3131 10.3440 10.3440 k =-0.4771 0.2645 0.7953 ( 3896 PWs) bands (ev): -18.7910 -18.7910 -18.7910 -18.7910 -5.7211 -5.7211 -5.7206 -5.7206 -3.9697 -3.9697 -3.9388 -3.9388 -3.3872 -3.3872 -3.3486 -3.3486 1.8359 1.8359 1.8539 1.8539 6.6158 6.6158 6.6180 6.6180 7.7549 7.7549 7.7645 7.7645 9.8509 9.8509 9.8647 9.8647 10.3849 10.3849 10.4116 10.4116 k =-0.4847 0.2463 0.7953 ( 3900 PWs) bands (ev): -18.7910 -18.7910 -18.7910 -18.7910 -5.7212 -5.7212 -5.7209 -5.7209 -3.9646 -3.9646 -3.9440 -3.9440 -3.3792 -3.3792 -3.3534 -3.3534 1.8397 1.8397 1.8518 1.8518 6.6312 6.6312 6.6326 6.6326 7.7346 7.7346 7.7410 7.7410 9.8448 9.8448 9.8537 9.8537 10.4633 10.4633 10.4863 10.4863 k =-0.4924 0.2282 0.7953 ( 3900 PWs) bands (ev): -18.7910 -18.7910 -18.7910 -18.7910 -5.7213 -5.7213 -5.7211 -5.7211 -3.9595 -3.9595 -3.9491 -3.9491 -3.3718 -3.3718 -3.3588 -3.3588 1.8432 1.8432 1.8493 1.8493 6.6410 6.6410 6.6417 6.6417 7.7224 7.7224 7.7256 7.7256 9.8417 9.8417 9.8460 9.8460 10.5434 10.5434 10.5617 10.5617 k =-0.5000 0.2100 0.7953 ( 3896 PWs) bands (ev): -18.7911 -18.7911 -18.7911 -18.7911 -5.7212 -5.7212 -5.7212 -5.7212 -3.9543 -3.9543 -3.9543 -3.9543 -3.3650 -3.3650 -3.3650 -3.3650 1.8464 1.8464 1.8464 1.8464 6.6446 6.6446 6.6446 6.6446 7.7193 7.7193 7.7193 7.7193 9.8420 9.8420 9.8420 9.8420 10.5996 10.5996 10.5996 10.5996 k =-0.5000 0.2100 0.7953 ( 3896 PWs) bands (ev): -18.7911 -18.7911 -18.7911 -18.7911 -5.7212 -5.7212 -5.7212 -5.7212 -3.9543 -3.9543 -3.9543 -3.9543 -3.3650 -3.3650 -3.3650 -3.3650 1.8464 1.8464 1.8464 1.8464 6.6446 6.6446 6.6446 6.6446 7.7193 7.7193 7.7193 7.7193 9.8420 9.8420 9.8420 9.8420 10.5996 10.5996 10.5996 10.5996 k =-0.5000 0.2100 0.7754 ( 3912 PWs) bands (ev): -18.7915 -18.7915 -18.7908 -18.7908 -5.7225 -5.7225 -5.7192 -5.7192 -3.9605 -3.9605 -3.9474 -3.9474 -3.3699 -3.3699 -3.3603 -3.3603 1.7527 1.7527 1.9423 1.9423 6.5574 6.5574 6.7322 6.7322 7.6888 7.6888 7.7518 7.7518 9.8145 9.8145 9.8682 9.8682 10.5431 10.5431 10.6566 10.6566 k =-0.5000 0.2100 0.7555 ( 3912 PWs) bands (ev): -18.7921 -18.7921 -18.7907 -18.7907 -5.7231 -5.7231 -5.7164 -5.7164 -3.9660 -3.9660 -3.9397 -3.9397 -3.3751 -3.3751 -3.3559 -3.3559 1.6611 1.6611 2.0401 2.0401 6.4709 6.4709 6.8199 6.8199 7.6601 7.6601 7.7864 7.7864 9.7852 9.7852 9.8940 9.8940 10.4952 10.4952 10.6139 10.6139 k =-0.5000 0.2100 0.7356 ( 3912 PWs) bands (ev): -18.7929 -18.7929 -18.7908 -18.7908 -5.7230 -5.7230 -5.7129 -5.7129 -3.9707 -3.9707 -3.9314 -3.9314 -3.3805 -3.3805 -3.3516 -3.3516 1.5717 1.5717 2.1400 2.1400 6.3854 6.3854 6.9074 6.9074 7.6331 7.6331 7.8234 7.8234 9.7535 9.7535 9.9200 9.9200 10.4569 10.4569 10.5615 10.5615 k =-0.5000 0.2100 0.7157 ( 3910 PWs) bands (ev): -18.7938 -18.7938 -18.7910 -18.7910 -5.7221 -5.7221 -5.7088 -5.7088 -3.9747 -3.9747 -3.9223 -3.9223 -3.3861 -3.3861 -3.3476 -3.3476 1.4845 1.4845 2.2417 2.2417 6.3011 6.3011 6.9942 6.9942 7.6076 7.6076 7.8627 7.8627 9.7193 9.7193 9.9468 9.9468 10.4284 10.4284 10.5136 10.5136 k =-0.5000 0.2100 0.6959 ( 3918 PWs) bands (ev): -18.7949 -18.7949 -18.7914 -18.7914 -5.7205 -5.7205 -5.7040 -5.7040 -3.9779 -3.9779 -3.9126 -3.9126 -3.3920 -3.3920 -3.3439 -3.3439 1.3995 1.3995 2.3452 2.3452 6.2181 6.2181 7.0800 7.0800 7.5835 7.5835 7.9047 7.9047 9.6830 9.6830 9.9749 9.9749 10.4097 10.4097 10.4708 10.4708 k =-0.5000 0.2100 0.6760 ( 3906 PWs) bands (ev): -18.7961 -18.7961 -18.7920 -18.7920 -5.7183 -5.7183 -5.6986 -5.6986 -3.9803 -3.9803 -3.9022 -3.9022 -3.3980 -3.3980 -3.3403 -3.3403 1.3169 1.3169 2.4504 2.4504 6.1369 6.1369 7.1642 7.1642 7.5607 7.5607 7.9494 7.9494 9.6450 9.6450 10.0048 10.0048 10.3998 10.3998 10.4340 10.4340 k =-0.5000 0.2100 0.6561 ( 3902 PWs) bands (ev): -18.7975 -18.7975 -18.7927 -18.7927 -5.7154 -5.7154 -5.6926 -5.6926 -3.9819 -3.9819 -3.8912 -3.8912 -3.4043 -3.4043 -3.3369 -3.3369 1.2365 1.2365 2.5571 2.5571 6.0575 6.0575 7.2459 7.2459 7.5393 7.5393 7.9969 7.9969 9.6063 9.6063 10.0366 10.0366 10.3917 10.3917 10.4094 10.4094 k =-0.5000 0.2100 0.6362 ( 3896 PWs) bands (ev): -18.7991 -18.7991 -18.7936 -18.7936 -5.7118 -5.7118 -5.6862 -5.6862 -3.9827 -3.9827 -3.8794 -3.8794 -3.4107 -3.4107 -3.3337 -3.3337 1.1584 1.1584 2.6651 2.6651 5.9803 5.9803 7.3240 7.3240 7.5199 7.5199 8.0473 8.0473 9.5679 9.5679 10.0706 10.0706 10.3700 10.3700 10.4120 10.4120 k =-0.5000 0.2100 0.6163 ( 3894 PWs) bands (ev): -18.8007 -18.8007 -18.7946 -18.7946 -5.7077 -5.7077 -5.6793 -5.6793 -3.9827 -3.9827 -3.8671 -3.8671 -3.4173 -3.4173 -3.3306 -3.3306 1.0826 1.0826 2.7743 2.7743 5.9056 5.9056 7.3948 7.3948 7.5053 7.5053 8.1008 8.1008 9.5308 9.5308 10.1067 10.1067 10.3494 10.3494 10.4263 10.4263 k =-0.5000 0.2100 0.5964 ( 3894 PWs) bands (ev): -18.8025 -18.8025 -18.7958 -18.7958 -5.7031 -5.7031 -5.6720 -5.6720 -3.9819 -3.9819 -3.8542 -3.8542 -3.4240 -3.4240 -3.3277 -3.3277 1.0091 1.0091 2.8844 2.8844 5.8337 5.8337 7.4398 7.4398 7.5131 7.5131 8.1574 8.1574 9.4959 9.4959 10.1448 10.1448 10.3343 10.3343 10.4475 10.4475 k =-0.5000 0.2100 0.5766 ( 3894 PWs) bands (ev): -18.8044 -18.8044 -18.7970 -18.7970 -5.6980 -5.6980 -5.6644 -5.6644 -3.9803 -3.9803 -3.8406 -3.8406 -3.4308 -3.4308 -3.3248 -3.3248 0.9380 0.9380 2.9950 2.9950 5.7649 5.7649 7.4389 7.4389 7.5627 7.5627 8.2171 8.2171 9.4642 9.4642 10.1843 10.1843 10.3254 10.3254 10.4746 10.4746 k =-0.5000 0.2100 0.5567 ( 3900 PWs) bands (ev): -18.8064 -18.8064 -18.7984 -18.7984 -5.6925 -5.6925 -5.6566 -5.6566 -3.9778 -3.9778 -3.8266 -3.8266 -3.4377 -3.4377 -3.3221 -3.3221 0.8692 0.8692 3.1057 3.1057 5.6998 5.6998 7.4236 7.4236 7.6216 7.6216 8.2801 8.2801 9.4361 9.4361 10.2240 10.2240 10.3242 10.3242 10.5068 10.5068 k =-0.5000 0.2100 0.5368 ( 3896 PWs) bands (ev): -18.8085 -18.8085 -18.7999 -18.7999 -5.6866 -5.6866 -5.6485 -5.6485 -3.9746 -3.9746 -3.8120 -3.8120 -3.4446 -3.4446 -3.3194 -3.3194 0.8028 0.8028 3.2161 3.2161 5.6389 5.6389 7.4056 7.4056 7.6775 7.6775 8.3464 8.3464 9.4123 9.4123 10.2604 10.2604 10.3339 10.3339 10.5435 10.5435 k =-0.5000 0.2100 0.5169 ( 3890 PWs) bands (ev): -18.8107 -18.8107 -18.8015 -18.8015 -5.6804 -5.6804 -5.6404 -5.6404 -3.9705 -3.9705 -3.7971 -3.7971 -3.4514 -3.4514 -3.3168 -3.3168 0.7387 0.7387 3.3254 3.3254 5.5828 5.5828 7.3868 7.3868 7.7277 7.7277 8.4161 8.4161 9.3928 9.3928 10.2883 10.2883 10.3594 10.3594 10.5843 10.5843 k =-0.5000 0.2100 0.4970 ( 3892 PWs) bands (ev): -18.8129 -18.8129 -18.8032 -18.8032 -5.6739 -5.6739 -5.6322 -5.6322 -3.9656 -3.9656 -3.7817 -3.7817 -3.4581 -3.4581 -3.3142 -3.3142 0.6769 0.6769 3.4329 3.4329 5.5325 5.5325 7.3677 7.3677 7.7712 7.7712 8.4890 8.4890 9.3775 9.3775 10.3089 10.3089 10.3989 10.3989 10.6286 10.6286 k =-0.5000 0.2100 0.4772 ( 3890 PWs) bands (ev): -18.8152 -18.8152 -18.8049 -18.8049 -5.6672 -5.6672 -5.6240 -5.6240 -3.9600 -3.9600 -3.7662 -3.7662 -3.4647 -3.4647 -3.3116 -3.3116 0.6175 0.6175 3.5375 3.5375 5.4889 5.4889 7.3485 7.3485 7.8075 7.8075 8.5654 8.5654 9.3660 9.3660 10.3289 10.3289 10.4452 10.4452 10.6762 10.6762 k =-0.5000 0.2100 0.4573 ( 3894 PWs) bands (ev): -18.8176 -18.8176 -18.8067 -18.8067 -5.6604 -5.6604 -5.6159 -5.6159 -3.9536 -3.9536 -3.7505 -3.7505 -3.4710 -3.4710 -3.3090 -3.3090 0.5605 0.5605 3.6380 3.6380 5.4534 5.4534 7.3293 7.3293 7.8365 7.8365 8.6451 8.6451 9.3574 9.3574 10.3514 10.3514 10.4936 10.4936 10.7266 10.7266 k =-0.5000 0.2100 0.4374 ( 3892 PWs) bands (ev): -18.8200 -18.8200 -18.8086 -18.8086 -5.6535 -5.6535 -5.6080 -5.6080 -3.9466 -3.9466 -3.7349 -3.7349 -3.4768 -3.4768 -3.3063 -3.3063 0.5058 0.5058 3.7327 3.7327 5.4275 5.4275 7.3101 7.3101 7.8584 7.8584 8.7282 8.7282 9.3504 9.3504 10.3776 10.3776 10.5415 10.5415 10.7798 10.7798 k =-0.5000 0.2100 0.4175 ( 3896 PWs) bands (ev): -18.8223 -18.8223 -18.8104 -18.8104 -5.6466 -5.6466 -5.6002 -5.6002 -3.9389 -3.9389 -3.7196 -3.7196 -3.4821 -3.4821 -3.3036 -3.3036 0.4535 0.4535 3.8199 3.8199 5.4130 5.4130 7.2910 7.2910 7.8735 7.8735 8.8147 8.8147 9.3437 9.3437 10.4077 10.4077 10.5857 10.5857 10.8356 10.8356 k =-0.5000 0.2100 0.3976 ( 3904 PWs) bands (ev): -18.8247 -18.8247 -18.8123 -18.8123 -5.6396 -5.6396 -5.5927 -5.5927 -3.9306 -3.9306 -3.7048 -3.7048 -3.4866 -3.4866 -3.3008 -3.3008 0.4035 0.4035 3.8978 3.8978 5.4118 5.4118 7.2721 7.2721 7.8825 7.8825 8.9045 8.9045 9.3357 9.3357 10.4414 10.4414 10.6215 10.6215 10.8942 10.8942 k =-0.5000 0.2100 0.3777 ( 3908 PWs) bands (ev): -18.8271 -18.8271 -18.8142 -18.8142 -5.6328 -5.6328 -5.5855 -5.5855 -3.9217 -3.9217 -3.6908 -3.6908 -3.4900 -3.4900 -3.2979 -3.2979 0.3559 0.3559 3.9643 3.9643 5.4258 5.4258 7.2535 7.2535 7.8862 7.8862 8.9976 8.9976 9.3249 9.3249 10.4785 10.4785 10.6416 10.6416 10.9557 10.9557 k =-0.5000 0.2100 0.3579 ( 3916 PWs) bands (ev): -18.8295 -18.8295 -18.8161 -18.8161 -5.6260 -5.6260 -5.5786 -5.5786 -3.9124 -3.9124 -3.6782 -3.6782 -3.4920 -3.4920 -3.2949 -3.2949 0.3107 0.3107 4.0183 4.0183 5.4563 5.4563 7.2353 7.2353 7.8854 7.8854 9.0939 9.0939 9.3101 9.3101 10.5176 10.5176 10.6356 10.6356 11.0203 11.0203 k =-0.5000 0.2100 0.3380 ( 3912 PWs) bands (ev): -18.8318 -18.8318 -18.8180 -18.8180 -5.6194 -5.6194 -5.5721 -5.5721 -3.9026 -3.9026 -3.6673 -3.6673 -3.4922 -3.4922 -3.2919 -3.2919 0.2678 0.2678 4.0591 4.0591 5.5037 5.5037 7.2174 7.2174 7.8808 7.8808 9.1933 9.1933 9.2906 9.2906 10.5488 10.5488 10.6042 10.6042 11.0884 11.0884 k =-0.5000 0.2100 0.3181 ( 3912 PWs) bands (ev): -18.8340 -18.8340 -18.8199 -18.8199 -5.6130 -5.6130 -5.5660 -5.5660 -3.8925 -3.8925 -3.6586 -3.6586 -3.4904 -3.4904 -3.2889 -3.2889 0.2273 0.2273 4.0870 4.0870 5.5678 5.5678 7.2000 7.2000 7.8733 7.8733 9.2636 9.2636 9.2980 9.2980 10.4993 10.4993 10.6208 10.6208 11.1595 11.1595 k =-0.5000 0.2100 0.2982 ( 3912 PWs) bands (ev): -18.8362 -18.8362 -18.8217 -18.8217 -5.6069 -5.6069 -5.5603 -5.5603 -3.8821 -3.8821 -3.6523 -3.6523 -3.4863 -3.4863 -3.2857 -3.2857 0.1892 0.1892 4.1034 4.1034 5.6470 5.6470 7.1832 7.1832 7.8636 7.8636 9.2350 9.2350 9.4026 9.4026 10.3980 10.3980 10.6666 10.6666 11.2288 11.2288 k =-0.5000 0.2100 0.2783 ( 3912 PWs) bands (ev): -18.8383 -18.8383 -18.8235 -18.8235 -5.6009 -5.6009 -5.5550 -5.5550 -3.8715 -3.8715 -3.6486 -3.6486 -3.4798 -3.4798 -3.2826 -3.2826 0.1535 0.1535 4.1101 4.1101 5.7394 5.7394 7.1671 7.1671 7.8523 7.8523 9.2009 9.2009 9.5111 9.5111 10.2799 10.2799 10.7165 10.7165 11.2806 11.2806 k =-0.5000 0.2100 0.2585 ( 3904 PWs) bands (ev): -18.8404 -18.8404 -18.8251 -18.8251 -5.5953 -5.5953 -5.5502 -5.5502 -3.8607 -3.8607 -3.6473 -3.6473 -3.4713 -3.4713 -3.2795 -3.2795 0.1202 0.1202 4.1091 4.1091 5.8429 5.8429 7.1517 7.1517 7.8399 7.8399 9.1632 9.1632 9.6225 9.6225 10.1533 10.1533 10.7683 10.7683 11.3219 11.3219 k =-0.5000 0.2100 0.2386 ( 3892 PWs) bands (ev): -18.8423 -18.8423 -18.8268 -18.8268 -5.5900 -5.5900 -5.5457 -5.5457 -3.8498 -3.8498 -3.6482 -3.6482 -3.4613 -3.4613 -3.2764 -3.2764 0.0893 0.0893 4.1024 4.1024 5.9551 5.9551 7.1372 7.1372 7.8269 7.8269 9.1231 9.1231 9.7362 9.7362 10.0227 10.0227 10.8210 10.8210 11.3557 11.3557 k =-0.5000 0.2100 0.2187 ( 3900 PWs) bands (ev): -18.8441 -18.8441 -18.8283 -18.8283 -5.5850 -5.5850 -5.5417 -5.5417 -3.8390 -3.8390 -3.6508 -3.6508 -3.4501 -3.4501 -3.2734 -3.2734 0.0608 0.0608 4.0917 4.0917 6.0741 6.0741 7.1235 7.1235 7.8138 7.8138 9.0818 9.0818 9.8449 9.8449 9.8973 9.8973 10.8737 10.8737 11.3764 11.3764 k =-0.5000 0.2100 0.1988 ( 3908 PWs) bands (ev): -18.8458 -18.8458 -18.8297 -18.8297 -5.5803 -5.5803 -5.5382 -5.5382 -3.8281 -3.8281 -3.6548 -3.6548 -3.4384 -3.4384 -3.2705 -3.2705 0.0347 0.0347 4.0785 4.0785 6.1979 6.1979 7.1108 7.1108 7.8009 7.8009 9.0404 9.0404 9.7516 9.7516 9.9752 9.9752 10.9257 10.9257 11.3785 11.3785 k =-0.5000 0.2100 0.1789 ( 3904 PWs) bands (ev): -18.8474 -18.8474 -18.8310 -18.8310 -5.5760 -5.5760 -5.5350 -5.5350 -3.8173 -3.8173 -3.6598 -3.6598 -3.4266 -3.4266 -3.2678 -3.2678 0.0111 0.0111 4.0639 4.0639 6.3247 6.3247 7.0991 7.0991 7.7884 7.7884 8.9999 8.9999 9.6186 9.6186 10.0952 10.0952 10.9758 10.9758 11.3606 11.3606 k =-0.5000 0.2100 0.1591 ( 3900 PWs) bands (ev): -18.8488 -18.8488 -18.8322 -18.8322 -5.5721 -5.5721 -5.5323 -5.5323 -3.8066 -3.8066 -3.6656 -3.6656 -3.4150 -3.4150 -3.2654 -3.2654 -0.0101 -0.0101 4.0488 4.0488 6.4527 6.4527 7.0885 7.0885 7.7767 7.7767 8.9613 8.9613 9.4861 9.4861 10.2173 10.2173 11.0228 11.0228 11.3269 11.3269 k =-0.5000 0.2100 0.1392 ( 3896 PWs) bands (ev): -18.8501 -18.8501 -18.8333 -18.8333 -5.5687 -5.5687 -5.5299 -5.5299 -3.7961 -3.7961 -3.6721 -3.6721 -3.4041 -3.4041 -3.2632 -3.2632 -0.0288 -0.0288 4.0342 4.0342 6.5800 6.5800 7.0790 7.0790 7.7659 7.7659 8.9255 8.9255 9.3560 9.3560 10.3403 10.3403 11.0644 11.0644 11.2860 11.2860 k =-0.5000 0.2100 0.1193 ( 3896 PWs) bands (ev): -18.8512 -18.8512 -18.8343 -18.8343 -5.5656 -5.5656 -5.5279 -5.5279 -3.7858 -3.7858 -3.6791 -3.6791 -3.3939 -3.3939 -3.2613 -3.2613 -0.0451 -0.0451 4.0205 4.0205 6.7043 6.7043 7.0707 7.0707 7.7562 7.7562 8.8931 8.8931 9.2301 9.2301 10.4633 10.4633 11.0958 11.0958 11.2484 11.2484 k =-0.5000 0.2100 0.0994 ( 3892 PWs) bands (ev): -18.8521 -18.8521 -18.8351 -18.8351 -5.5630 -5.5630 -5.5263 -5.5263 -3.7756 -3.7756 -3.6865 -3.6865 -3.3849 -3.3849 -3.2597 -3.2597 -0.0588 -0.0588 4.0081 4.0081 6.8227 6.8227 7.0636 7.0636 7.7478 7.7478 8.8648 8.8648 9.1109 9.1109 10.5848 10.5848 11.1070 11.1070 11.2286 11.2286 k =-0.5000 0.2100 0.0795 ( 3892 PWs) bands (ev): -18.8529 -18.8529 -18.8358 -18.8358 -5.5608 -5.5608 -5.5250 -5.5250 -3.7657 -3.7657 -3.6943 -3.6943 -3.3772 -3.3772 -3.2584 -3.2584 -0.0701 -0.0701 3.9976 3.9976 6.9316 6.9316 7.0578 7.0578 7.7407 7.7407 8.8410 8.8410 9.0015 9.0015 10.7022 10.7022 11.0935 11.0935 11.2334 11.2334 k =-0.5000 0.2100 0.0596 ( 3882 PWs) bands (ev): -18.8535 -18.8535 -18.8363 -18.8363 -5.5591 -5.5591 -5.5240 -5.5240 -3.7559 -3.7559 -3.7023 -3.7023 -3.3711 -3.3711 -3.2574 -3.2574 -0.0789 -0.0789 3.9891 3.9891 7.0264 7.0264 7.0532 7.0532 7.7351 7.7351 8.8220 8.8220 8.9066 8.9066 10.8115 10.8115 11.0705 11.0705 11.2489 11.2489 k =-0.5000 0.2100 0.0398 ( 3882 PWs) bands (ev): -18.8540 -18.8540 -18.8367 -18.8367 -5.5579 -5.5579 -5.5233 -5.5233 -3.7464 -3.7464 -3.7107 -3.7107 -3.3665 -3.3665 -3.2568 -3.2568 -0.0852 -0.0852 3.9830 3.9830 7.0499 7.0499 7.1013 7.1013 7.7311 7.7311 8.8083 8.8083 8.8318 8.8318 10.9054 10.9054 11.0501 11.0501 11.2638 11.2638 k =-0.5000 0.2100 0.0199 ( 3884 PWs) bands (ev): -18.8543 -18.8543 -18.8369 -18.8369 -5.5571 -5.5571 -5.5229 -5.5229 -3.7371 -3.7371 -3.7192 -3.7192 -3.3637 -3.3637 -3.2564 -3.2564 -0.0890 -0.0890 3.9792 3.9792 7.0479 7.0479 7.1498 7.1498 7.7286 7.7286 8.7832 8.7832 8.8001 8.8001 10.9722 10.9722 11.0368 11.0368 11.2737 11.2737 k =-0.5000 0.2100-0.0000 ( 3894 PWs) bands (ev): -18.8544 -18.8544 -18.8370 -18.8370 -5.5569 -5.5569 -5.5228 -5.5228 -3.7283 -3.7283 -3.7279 -3.7279 -3.3628 -3.3628 -3.2562 -3.2562 -0.0902 -0.0902 3.9779 3.9779 7.0473 7.0473 7.1667 7.1667 7.7278 7.7278 8.7664 8.7664 8.7973 8.7973 10.9970 10.9970 11.0322 11.0322 11.2771 11.2771 k = 0.0000 0.0000 0.7953 ( 3904 PWs) bands (ev): -18.7915 -18.7915 -18.7915 -18.7915 -5.6635 -5.6635 -5.6635 -5.6635 -3.8632 -3.8632 -3.8632 -3.8632 -3.5365 -3.5365 -3.5365 -3.5365 1.7461 1.7461 1.7461 1.7461 6.7977 6.7977 6.7977 6.7977 7.2759 7.2759 7.2759 7.2759 9.3464 9.3464 9.3464 9.3464 12.2614 12.2614 12.2614 12.2614 k =-0.0185 0.0078 0.7953 ( 3896 PWs) bands (ev): -18.7915 -18.7915 -18.7915 -18.7915 -5.6637 -5.6637 -5.6637 -5.6637 -3.8637 -3.8637 -3.8637 -3.8637 -3.5358 -3.5358 -3.5358 -3.5358 1.7464 1.7464 1.7464 1.7464 6.7979 6.7979 6.7979 6.7979 7.2772 7.2772 7.2772 7.2772 9.3440 9.3440 9.3440 9.3440 12.2655 12.2655 12.2655 12.2655 k =-0.0370 0.0156 0.7953 ( 3904 PWs) bands (ev): -18.7915 -18.7915 -18.7915 -18.7915 -5.6643 -5.6643 -5.6643 -5.6643 -3.8651 -3.8651 -3.8651 -3.8651 -3.5335 -3.5335 -3.5335 -3.5335 1.7473 1.7473 1.7473 1.7473 6.7984 6.7984 6.7984 6.7984 7.2808 7.2808 7.2808 7.2808 9.3370 9.3370 9.3370 9.3370 12.2772 12.2772 12.2772 12.2772 k =-0.0556 0.0233 0.7953 ( 3912 PWs) bands (ev): -18.7915 -18.7915 -18.7915 -18.7915 -5.6653 -5.6653 -5.6653 -5.6653 -3.8674 -3.8674 -3.8674 -3.8674 -3.5298 -3.5298 -3.5298 -3.5298 1.7488 1.7488 1.7488 1.7488 6.7992 6.7992 6.7992 6.7992 7.2867 7.2867 7.2867 7.2867 9.3259 9.3259 9.3259 9.3259 12.2952 12.2952 12.2952 12.2952 k =-0.0741 0.0311 0.7953 ( 3916 PWs) bands (ev): -18.7915 -18.7915 -18.7915 -18.7915 -5.6667 -5.6667 -5.6667 -5.6667 -3.8705 -3.8705 -3.8705 -3.8705 -3.5248 -3.5248 -3.5248 -3.5248 1.7509 1.7509 1.7509 1.7509 6.8002 6.8002 6.8002 6.8002 7.2951 7.2951 7.2951 7.2951 9.3116 9.3116 9.3116 9.3116 12.3168 12.3168 12.3168 12.3168 k =-0.0926 0.0389 0.7953 ( 3912 PWs) bands (ev): -18.7915 -18.7915 -18.7915 -18.7915 -5.6684 -5.6684 -5.6684 -5.6684 -3.8743 -3.8743 -3.8743 -3.8743 -3.5186 -3.5186 -3.5186 -3.5186 1.7535 1.7535 1.7535 1.7535 6.8010 6.8010 6.8010 6.8010 7.3057 7.3057 7.3057 7.3057 9.2950 9.2950 9.2950 9.2950 12.3372 12.3372 12.3372 12.3372 k =-0.1111 0.0467 0.7953 ( 3904 PWs) bands (ev): -18.7915 -18.7915 -18.7915 -18.7915 -5.6705 -5.6705 -5.6705 -5.6705 -3.8787 -3.8787 -3.8787 -3.8787 -3.5114 -3.5114 -3.5114 -3.5114 1.7566 1.7566 1.7566 1.7566 6.8016 6.8016 6.8016 6.8016 7.3185 7.3185 7.3185 7.3185 9.2774 9.2774 9.2774 9.2774 12.3414 12.3414 12.3414 12.3414 k =-0.1296 0.0544 0.7953 ( 3906 PWs) bands (ev): -18.7915 -18.7915 -18.7915 -18.7915 -5.6728 -5.6728 -5.6728 -5.6728 -3.8835 -3.8835 -3.8835 -3.8835 -3.5034 -3.5034 -3.5034 -3.5034 1.7603 1.7603 1.7603 1.7603 6.8017 6.8017 6.8017 6.8017 7.3334 7.3334 7.3334 7.3334 9.2601 9.2601 9.2601 9.2601 12.2787 12.2787 12.2787 12.2787 k =-0.1481 0.0622 0.7953 ( 3910 PWs) bands (ev): -18.7915 -18.7915 -18.7915 -18.7915 -5.6754 -5.6754 -5.6754 -5.6754 -3.8885 -3.8885 -3.8885 -3.8885 -3.4946 -3.4946 -3.4946 -3.4946 1.7644 1.7644 1.7644 1.7644 6.8010 6.8010 6.8010 6.8010 7.3504 7.3504 7.3504 7.3504 9.2443 9.2443 9.2443 9.2443 12.1671 12.1671 12.1671 12.1671 k =-0.1667 0.0700 0.7953 ( 3908 PWs) bands (ev): -18.7914 -18.7914 -18.7914 -18.7914 -5.6783 -5.6783 -5.6783 -5.6783 -3.8938 -3.8938 -3.8938 -3.8938 -3.4854 -3.4854 -3.4854 -3.4854 1.7690 1.7690 1.7690 1.7690 6.7992 6.7992 6.7992 6.7992 7.3692 7.3692 7.3692 7.3692 9.2313 9.2313 9.2313 9.2313 12.0481 12.0481 12.0481 12.0481 k =-0.1852 0.0778 0.7953 ( 3906 PWs) bands (ev): -18.7914 -18.7914 -18.7914 -18.7914 -5.6813 -5.6813 -5.6813 -5.6813 -3.8992 -3.8992 -3.8992 -3.8992 -3.4757 -3.4757 -3.4757 -3.4757 1.7739 1.7739 1.7739 1.7739 6.7962 6.7962 6.7962 6.7962 7.3897 7.3897 7.3897 7.3897 9.2222 9.2222 9.2222 9.2222 11.9291 11.9291 11.9291 11.9291 k =-0.2037 0.0856 0.7953 ( 3906 PWs) bands (ev): -18.7914 -18.7914 -18.7914 -18.7914 -5.6845 -5.6845 -5.6845 -5.6845 -3.9046 -3.9046 -3.9046 -3.9046 -3.4659 -3.4659 -3.4659 -3.4659 1.7791 1.7791 1.7791 1.7791 6.7917 6.7917 6.7917 6.7917 7.4117 7.4117 7.4117 7.4117 9.2181 9.2181 9.2181 9.2181 11.8122 11.8122 11.8122 11.8122 k =-0.2222 0.0933 0.7953 ( 3902 PWs) bands (ev): -18.7913 -18.7913 -18.7913 -18.7913 -5.6878 -5.6878 -5.6878 -5.6878 -3.9100 -3.9100 -3.9100 -3.9100 -3.4560 -3.4560 -3.4560 -3.4560 1.7846 1.7846 1.7846 1.7846 6.7857 6.7857 6.7857 6.7857 7.4350 7.4350 7.4350 7.4350 9.2198 9.2198 9.2198 9.2198 11.6985 11.6985 11.6985 11.6985 k =-0.2407 0.1011 0.7953 ( 3906 PWs) bands (ev): -18.7913 -18.7913 -18.7913 -18.7913 -5.6911 -5.6911 -5.6911 -5.6911 -3.9152 -3.9152 -3.9152 -3.9152 -3.4461 -3.4461 -3.4461 -3.4461 1.7903 1.7903 1.7903 1.7903 6.7781 6.7781 6.7781 6.7781 7.4594 7.4594 7.4594 7.4594 9.2280 9.2280 9.2280 9.2280 11.5886 11.5886 11.5886 11.5886 k =-0.2593 0.1089 0.7953 ( 3902 PWs) bands (ev): -18.7913 -18.7913 -18.7913 -18.7913 -5.6945 -5.6945 -5.6945 -5.6945 -3.9202 -3.9202 -3.9202 -3.9202 -3.4365 -3.4365 -3.4365 -3.4365 1.7961 1.7961 1.7961 1.7961 6.7689 6.7689 6.7689 6.7689 7.4846 7.4846 7.4846 7.4846 9.2431 9.2431 9.2431 9.2431 11.4830 11.4830 11.4830 11.4830 k =-0.2778 0.1167 0.7953 ( 3906 PWs) bands (ev): -18.7913 -18.7913 -18.7913 -18.7913 -5.6978 -5.6978 -5.6978 -5.6978 -3.9249 -3.9249 -3.9249 -3.9249 -3.4271 -3.4271 -3.4271 -3.4271 1.8020 1.8020 1.8020 1.8020 6.7584 6.7584 6.7584 6.7584 7.5104 7.5104 7.5104 7.5104 9.2655 9.2655 9.2655 9.2655 11.3823 11.3823 11.3823 11.3823 k =-0.2963 0.1245 0.7953 ( 3902 PWs) bands (ev): -18.7912 -18.7912 -18.7912 -18.7912 -5.7010 -5.7010 -5.7010 -5.7010 -3.9294 -3.9294 -3.9294 -3.9294 -3.4181 -3.4181 -3.4181 -3.4181 1.8078 1.8078 1.8078 1.8078 6.7467 6.7467 6.7467 6.7467 7.5363 7.5363 7.5363 7.5363 9.2952 9.2952 9.2952 9.2952 11.2870 11.2870 11.2870 11.2870 k =-0.3148 0.1322 0.7953 ( 3890 PWs) bands (ev): -18.7912 -18.7912 -18.7912 -18.7912 -5.7041 -5.7041 -5.7041 -5.7041 -3.9336 -3.9336 -3.9336 -3.9336 -3.4095 -3.4095 -3.4095 -3.4095 1.8135 1.8135 1.8135 1.8135 6.7341 6.7341 6.7341 6.7341 7.5620 7.5620 7.5620 7.5620 9.3323 9.3323 9.3323 9.3323 11.1976 11.1976 11.1976 11.1976 k =-0.3333 0.1400 0.7953 ( 3894 PWs) bands (ev): -18.7912 -18.7912 -18.7912 -18.7912 -5.7071 -5.7071 -5.7071 -5.7071 -3.9374 -3.9374 -3.9374 -3.9374 -3.4016 -3.4016 -3.4016 -3.4016 1.8190 1.8190 1.8190 1.8190 6.7211 6.7211 6.7211 6.7211 7.5871 7.5871 7.5871 7.5871 9.3763 9.3763 9.3763 9.3763 11.1145 11.1145 11.1145 11.1145 k =-0.3519 0.1478 0.7953 ( 3898 PWs) bands (ev): -18.7912 -18.7912 -18.7912 -18.7912 -5.7099 -5.7099 -5.7099 -5.7099 -3.9409 -3.9409 -3.9409 -3.9409 -3.3943 -3.3943 -3.3943 -3.3943 1.8242 1.8242 1.8242 1.8242 6.7080 6.7080 6.7080 6.7080 7.6113 7.6113 7.6113 7.6113 9.4268 9.4268 9.4268 9.4268 11.0382 11.0382 11.0382 11.0382 k =-0.3704 0.1556 0.7953 ( 3902 PWs) bands (ev): -18.7911 -18.7911 -18.7911 -18.7911 -5.7124 -5.7124 -5.7124 -5.7124 -3.9440 -3.9440 -3.9440 -3.9440 -3.3876 -3.3876 -3.3876 -3.3876 1.8290 1.8290 1.8290 1.8290 6.6951 6.6951 6.6951 6.6951 7.6340 7.6340 7.6340 7.6340 9.4831 9.4831 9.4831 9.4831 10.9692 10.9692 10.9692 10.9692 k =-0.3889 0.1633 0.7953 ( 3906 PWs) bands (ev): -18.7911 -18.7911 -18.7911 -18.7911 -5.7146 -5.7146 -5.7146 -5.7146 -3.9467 -3.9467 -3.9467 -3.9467 -3.3818 -3.3818 -3.3818 -3.3818 1.8334 1.8334 1.8334 1.8334 6.6831 6.6831 6.6831 6.6831 7.6549 7.6549 7.6549 7.6549 9.5441 9.5441 9.5441 9.5441 10.9079 10.9079 10.9079 10.9079 k =-0.4074 0.1711 0.7953 ( 3914 PWs) bands (ev): -18.7911 -18.7911 -18.7911 -18.7911 -5.7166 -5.7166 -5.7166 -5.7166 -3.9490 -3.9490 -3.9490 -3.9490 -3.3767 -3.3767 -3.3767 -3.3767 1.8372 1.8372 1.8372 1.8372 6.6721 6.6721 6.6721 6.6721 7.6735 7.6735 7.6735 7.6735 9.6082 9.6082 9.6082 9.6082 10.8543 10.8543 10.8543 10.8543 k =-0.4259 0.1789 0.7953 ( 3916 PWs) bands (ev): -18.7911 -18.7911 -18.7911 -18.7911 -5.7182 -5.7182 -5.7182 -5.7182 -3.9509 -3.9509 -3.9509 -3.9509 -3.3726 -3.3726 -3.3726 -3.3726 1.8404 1.8404 1.8404 1.8404 6.6626 6.6626 6.6626 6.6626 7.6894 7.6894 7.6894 7.6894 9.6732 9.6732 9.6732 9.6732 10.8064 10.8064 10.8064 10.8064 k =-0.4444 0.1867 0.7953 ( 3908 PWs) bands (ev): -18.7911 -18.7911 -18.7911 -18.7911 -5.7195 -5.7195 -5.7195 -5.7195 -3.9524 -3.9524 -3.9524 -3.9524 -3.3693 -3.3693 -3.3693 -3.3693 1.8430 1.8430 1.8430 1.8430 6.6549 6.6549 6.6549 6.6549 7.7022 7.7022 7.7022 7.7022 9.7355 9.7355 9.7355 9.7355 10.7441 10.7441 10.7441 10.7441 k =-0.4630 0.1945 0.7953 ( 3904 PWs) bands (ev): -18.7911 -18.7911 -18.7911 -18.7911 -5.7205 -5.7205 -5.7205 -5.7205 -3.9535 -3.9535 -3.9535 -3.9535 -3.3669 -3.3669 -3.3669 -3.3669 1.8449 1.8449 1.8449 1.8449 6.6493 6.6493 6.6493 6.6493 7.7116 7.7116 7.7116 7.7116 9.7897 9.7897 9.7897 9.7897 10.6703 10.6703 10.6703 10.6703 k =-0.4815 0.2022 0.7953 ( 3916 PWs) bands (ev): -18.7911 -18.7911 -18.7911 -18.7911 -5.7210 -5.7210 -5.7210 -5.7210 -3.9541 -3.9541 -3.9541 -3.9541 -3.3655 -3.3655 -3.3655 -3.3655 1.8460 1.8460 1.8460 1.8460 6.6458 6.6458 6.6458 6.6458 7.7174 7.7174 7.7174 7.7174 9.8279 9.8279 9.8279 9.8279 10.6184 10.6184 10.6184 10.6184 k =-0.5000 0.2100 0.7953 ( 3896 PWs) bands (ev): -18.7911 -18.7911 -18.7911 -18.7911 -5.7212 -5.7212 -5.7212 -5.7212 -3.9543 -3.9543 -3.9543 -3.9543 -3.3650 -3.3650 -3.3650 -3.3650 1.8464 1.8464 1.8464 1.8464 6.6446 6.6446 6.6446 6.6446 7.7193 7.7193 7.7193 7.7193 9.8420 9.8420 9.8420 9.8420 10.5996 10.5996 10.5996 10.5996 Writing output data file BaSi.save init_run : 0.22s CPU 0.34s WALL ( 1 calls) electrons : 118.92s CPU 120.82s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 118.91s CPU 120.81s 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 : 0.06s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 386 calls) cegterg : 110.13s CPU 111.63s WALL ( 526 calls) Called by sum_band: Called by *egterg: h_psi : 64.99s CPU 66.02s WALL ( 8782 calls) s_psi : 4.38s CPU 4.56s WALL ( 8782 calls) g_psi : 0.20s CPU 0.21s WALL ( 7870 calls) cdiaghg : 35.70s CPU 36.29s WALL ( 8256 calls) cegterg:over : 3.92s CPU 3.88s WALL ( 7870 calls) cegterg:upda : 3.32s CPU 3.29s WALL ( 7870 calls) cegterg:last : 2.02s CPU 1.92s WALL ( 1581 calls) cdiaghg:chol : 2.10s CPU 2.06s WALL ( 8256 calls) cdiaghg:inve : 0.98s CPU 1.04s WALL ( 8256 calls) cdiaghg:para : 2.01s CPU 2.10s WALL ( 16512 calls) Called by h_psi: h_psi:vloc : 55.14s CPU 56.07s WALL ( 8782 calls) h_psi:vnl : 9.64s CPU 9.78s WALL ( 8782 calls) add_vuspsi : 5.21s CPU 5.20s WALL ( 8782 calls) General routines calbec : 4.40s CPU 4.56s WALL ( 8782 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 52.38s CPU 53.30s WALL ( 671568 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.13s CPU 0.17s WALL ( 772 calls) Parallel routines fft_scatter : 18.83s CPU 18.89s WALL ( 671591 calls) PWSCF : 2m11.99s CPU 2m26.45s WALL This run was terminated on: 14: 6:26 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=