Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:56:23 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: ./SN.save/ 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 46 25 7 2410 969 154 Max 47 26 8 2419 996 161 Sum 1675 923 271 86881 35327 5639 bravais-lattice index = 14 lattice parameter (alat) = 8.3734 a.u. unit-cell volume = 894.9526 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.373376 celldm(2)= 0.936132 celldm(3)= 1.729674 celldm(4)= 0.337154 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.936132 0.000000 ) a(3) = ( 0.000000 0.583167 1.628401 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.068226 -0.382555 ) b(3) = ( 0.000000 0.000000 0.614099 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2915833 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8142004 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.2915833 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8142004 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 279 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035842 k( 2) = ( 0.0000000 0.0000000 0.0139568), wk = 0.0035842 k( 3) = ( 0.0000000 0.0000000 0.0279136), wk = 0.0035842 k( 4) = ( 0.0000000 0.0000000 0.0418704), wk = 0.0035842 k( 5) = ( 0.0000000 0.0000000 0.0558272), wk = 0.0035842 k( 6) = ( 0.0000000 0.0000000 0.0697840), wk = 0.0035842 k( 7) = ( 0.0000000 0.0000000 0.0837408), wk = 0.0035842 k( 8) = ( 0.0000000 0.0000000 0.0976976), wk = 0.0035842 k( 9) = ( 0.0000000 0.0000000 0.1116544), wk = 0.0035842 k( 10) = ( 0.0000000 0.0000000 0.1256112), wk = 0.0035842 k( 11) = ( 0.0000000 0.0000000 0.1395681), wk = 0.0035842 k( 12) = ( 0.0000000 0.0000000 0.1535249), wk = 0.0035842 k( 13) = ( 0.0000000 0.0000000 0.1674817), wk = 0.0035842 k( 14) = ( 0.0000000 0.0000000 0.1814385), wk = 0.0035842 k( 15) = ( 0.0000000 0.0000000 0.1953953), wk = 0.0035842 k( 16) = ( 0.0000000 0.0000000 0.2093521), wk = 0.0035842 k( 17) = ( 0.0000000 0.0000000 0.2233089), wk = 0.0035842 k( 18) = ( 0.0000000 0.0000000 0.2372657), wk = 0.0035842 k( 19) = ( 0.0000000 0.0000000 0.2512225), wk = 0.0035842 k( 20) = ( 0.0000000 0.0000000 0.2651793), wk = 0.0035842 k( 21) = ( 0.0000000 0.0000000 0.2791361), wk = 0.0035842 k( 22) = ( 0.0000000 0.0000000 0.2930929), wk = 0.0035842 k( 23) = ( 0.0000000 0.0000000 0.3070497), wk = 0.0035842 k( 24) = ( 0.0000000 0.0000000 0.3070497), wk = 0.0035842 k( 25) = ( 0.0000000 0.0140758 0.3070497), wk = 0.0035842 k( 26) = ( 0.0000000 0.0281516 0.3070497), wk = 0.0035842 k( 27) = ( 0.0000000 0.0422273 0.3070497), wk = 0.0035842 k( 28) = ( 0.0000000 0.0563031 0.3070497), wk = 0.0035842 k( 29) = ( 0.0000000 0.0703789 0.3070497), wk = 0.0035842 k( 30) = ( 0.0000000 0.0844547 0.3070497), wk = 0.0035842 k( 31) = ( 0.0000000 0.0985305 0.3070497), wk = 0.0035842 k( 32) = ( 0.0000000 0.1126062 0.3070497), wk = 0.0035842 k( 33) = ( 0.0000000 0.1266820 0.3070497), wk = 0.0035842 k( 34) = ( 0.0000000 0.1407578 0.3070497), wk = 0.0035842 k( 35) = ( 0.0000000 0.1548336 0.3070497), wk = 0.0035842 k( 36) = ( 0.0000000 0.1689094 0.3070497), wk = 0.0035842 k( 37) = ( 0.0000000 0.1829851 0.3070497), wk = 0.0035842 k( 38) = ( 0.0000000 0.1970609 0.3070497), wk = 0.0035842 k( 39) = ( 0.0000000 0.2111367 0.3070497), wk = 0.0035842 k( 40) = ( 0.0000000 0.2252125 0.3070497), wk = 0.0035842 k( 41) = ( 0.0000000 0.2392883 0.3070497), wk = 0.0035842 k( 42) = ( 0.0000000 0.2533640 0.3070497), wk = 0.0035842 k( 43) = ( 0.0000000 0.2674398 0.3070497), wk = 0.0035842 k( 44) = ( 0.0000000 0.2815156 0.3070497), wk = 0.0035842 k( 45) = ( 0.0000000 0.2955914 0.3070497), wk = 0.0035842 k( 46) = ( 0.0000000 0.3096671 0.3070497), wk = 0.0035842 k( 47) = ( 0.0000000 0.3237429 0.3070497), wk = 0.0035842 k( 48) = ( 0.0000000 0.3378187 0.3070497), wk = 0.0035842 k( 49) = ( 0.0000000 0.3518945 0.3070497), wk = 0.0035842 k( 50) = ( 0.0000000 0.3659703 0.3070497), wk = 0.0035842 k( 51) = ( 0.0000000 0.3800460 0.3070497), wk = 0.0035842 k( 52) = ( 0.0000000 0.3941218 0.3070497), wk = 0.0035842 k( 53) = ( 0.0000000 0.4081976 0.3070497), wk = 0.0035842 k( 54) = ( 0.0000000 0.4222734 0.3070497), wk = 0.0035842 k( 55) = ( 0.0000000 0.4363492 0.3070497), wk = 0.0035842 k( 56) = ( 0.0000000 0.4504249 0.3070497), wk = 0.0035842 k( 57) = ( 0.0000000 0.4645007 0.3070497), wk = 0.0035842 k( 58) = ( 0.0000000 0.4785765 0.3070497), wk = 0.0035842 k( 59) = ( 0.0000000 0.4926523 0.3070497), wk = 0.0035842 k( 60) = ( 0.0000000 0.4926523 0.3070497), wk = 0.0035842 k( 61) = ( 0.0000000 0.4956137 0.2933870), wk = 0.0035842 k( 62) = ( 0.0000000 0.4985752 0.2797243), wk = 0.0035842 k( 63) = ( 0.0000000 0.5015367 0.2660617), wk = 0.0035842 k( 64) = ( 0.0000000 0.5044981 0.2523990), wk = 0.0035842 k( 65) = ( 0.0000000 0.5074596 0.2387363), wk = 0.0035842 k( 66) = ( 0.0000000 0.5104211 0.2250736), wk = 0.0035842 k( 67) = ( 0.0000000 0.5133826 0.2114109), wk = 0.0035842 k( 68) = ( 0.0000000 0.5163440 0.1977482), wk = 0.0035842 k( 69) = ( 0.0000000 0.5193055 0.1840855), wk = 0.0035842 k( 70) = ( 0.0000000 0.5222670 0.1704228), wk = 0.0035842 k( 71) = ( 0.0000000 0.5252284 0.1567601), wk = 0.0035842 k( 72) = ( 0.0000000 0.5281899 0.1430974), wk = 0.0035842 k( 73) = ( 0.0000000 0.5311514 0.1294347), wk = 0.0035842 k( 74) = ( 0.0000000 0.5341128 0.1157720), wk = 0.0035842 k( 75) = ( 0.0000000 0.5341128 0.1157720), wk = 0.0035842 k( 76) = ( 0.0138889 0.5341128 0.1157720), wk = 0.0035842 k( 77) = ( 0.0277778 0.5341128 0.1157720), wk = 0.0035842 k( 78) = ( 0.0416667 0.5341128 0.1157720), wk = 0.0035842 k( 79) = ( 0.0555556 0.5341128 0.1157720), wk = 0.0035842 k( 80) = ( 0.0694444 0.5341128 0.1157720), wk = 0.0035842 k( 81) = ( 0.0833333 0.5341128 0.1157720), wk = 0.0035842 k( 82) = ( 0.0972222 0.5341128 0.1157720), wk = 0.0035842 k( 83) = ( 0.1111111 0.5341128 0.1157720), wk = 0.0035842 k( 84) = ( 0.1250000 0.5341128 0.1157720), wk = 0.0035842 k( 85) = ( 0.1388889 0.5341128 0.1157720), wk = 0.0035842 k( 86) = ( 0.1527778 0.5341128 0.1157720), wk = 0.0035842 k( 87) = ( 0.1666667 0.5341128 0.1157720), wk = 0.0035842 k( 88) = ( 0.1805556 0.5341128 0.1157720), wk = 0.0035842 k( 89) = ( 0.1944444 0.5341128 0.1157720), wk = 0.0035842 k( 90) = ( 0.2083333 0.5341128 0.1157720), wk = 0.0035842 k( 91) = ( 0.2222222 0.5341128 0.1157720), wk = 0.0035842 k( 92) = ( 0.2361111 0.5341128 0.1157720), wk = 0.0035842 k( 93) = ( 0.2500000 0.5341128 0.1157720), wk = 0.0035842 k( 94) = ( 0.2638889 0.5341128 0.1157720), wk = 0.0035842 k( 95) = ( 0.2777778 0.5341128 0.1157720), wk = 0.0035842 k( 96) = ( 0.2916667 0.5341128 0.1157720), wk = 0.0035842 k( 97) = ( 0.3055556 0.5341128 0.1157720), wk = 0.0035842 k( 98) = ( 0.3194444 0.5341128 0.1157720), wk = 0.0035842 k( 99) = ( 0.3333333 0.5341128 0.1157720), wk = 0.0035842 k( 100) = ( 0.3472222 0.5341128 0.1157720), wk = 0.0035842 k( 101) = ( 0.3611111 0.5341128 0.1157720), wk = 0.0035842 k( 102) = ( 0.3750000 0.5341128 0.1157720), wk = 0.0035842 k( 103) = ( 0.3888889 0.5341128 0.1157720), wk = 0.0035842 k( 104) = ( 0.4027778 0.5341128 0.1157720), wk = 0.0035842 k( 105) = ( 0.4166667 0.5341128 0.1157720), wk = 0.0035842 k( 106) = ( 0.4305556 0.5341128 0.1157720), wk = 0.0035842 k( 107) = ( 0.4444444 0.5341128 0.1157720), wk = 0.0035842 k( 108) = ( 0.4583333 0.5341128 0.1157720), wk = 0.0035842 k( 109) = ( 0.4722222 0.5341128 0.1157720), wk = 0.0035842 k( 110) = ( 0.4861111 0.5341128 0.1157720), wk = 0.0035842 k( 111) = ( 0.5000000 0.5341128 0.1157720), wk = 0.0035842 k( 112) = ( 0.5000000 0.5341128 0.1157720), wk = 0.0035842 k( 113) = ( 0.5000000 0.5370743 0.1021094), wk = 0.0035842 k( 114) = ( 0.5000000 0.5400358 0.0884467), wk = 0.0035842 k( 115) = ( 0.5000000 0.5429972 0.0747840), wk = 0.0035842 k( 116) = ( 0.5000000 0.5459587 0.0611213), wk = 0.0035842 k( 117) = ( 0.5000000 0.5489202 0.0474586), wk = 0.0035842 k( 118) = ( 0.5000000 0.5518816 0.0337959), wk = 0.0035842 k( 119) = ( 0.5000000 0.5548431 0.0201332), wk = 0.0035842 k( 120) = ( 0.5000000 0.5578046 0.0064705), wk = 0.0035842 k( 121) = ( 0.5000000 0.5607660 -0.0071922), wk = 0.0035842 k( 122) = ( 0.5000000 0.5637275 -0.0208549), wk = 0.0035842 k( 123) = ( 0.5000000 0.5666890 -0.0345176), wk = 0.0035842 k( 124) = ( 0.5000000 0.5696504 -0.0481803), wk = 0.0035842 k( 125) = ( 0.5000000 0.5726119 -0.0618429), wk = 0.0035842 k( 126) = ( 0.5000000 0.5755734 -0.0755056), wk = 0.0035842 k( 127) = ( 0.5000000 0.5755734 -0.0755056), wk = 0.0035842 k( 128) = ( 0.5000000 0.5709666 -0.0883692), wk = 0.0035842 k( 129) = ( 0.5000000 0.5663599 -0.1012328), wk = 0.0035842 k( 130) = ( 0.5000000 0.5617532 -0.1140963), wk = 0.0035842 k( 131) = ( 0.5000000 0.5571465 -0.1269599), wk = 0.0035842 k( 132) = ( 0.5000000 0.5525397 -0.1398234), wk = 0.0035842 k( 133) = ( 0.5000000 0.5479330 -0.1526870), wk = 0.0035842 k( 134) = ( 0.5000000 0.5433263 -0.1655506), wk = 0.0035842 k( 135) = ( 0.5000000 0.5387195 -0.1784141), wk = 0.0035842 k( 136) = ( 0.5000000 0.5341128 -0.1912777), wk = 0.0035842 k( 137) = ( 0.5000000 0.5341128 -0.1912777), wk = 0.0035842 k( 138) = ( 0.4861111 0.5341128 -0.1912777), wk = 0.0035842 k( 139) = ( 0.4722222 0.5341128 -0.1912777), wk = 0.0035842 k( 140) = ( 0.4583333 0.5341128 -0.1912777), wk = 0.0035842 k( 141) = ( 0.4444444 0.5341128 -0.1912777), wk = 0.0035842 k( 142) = ( 0.4305556 0.5341128 -0.1912777), wk = 0.0035842 k( 143) = ( 0.4166667 0.5341128 -0.1912777), wk = 0.0035842 k( 144) = ( 0.4027778 0.5341128 -0.1912777), wk = 0.0035842 k( 145) = ( 0.3888889 0.5341128 -0.1912777), wk = 0.0035842 k( 146) = ( 0.3750000 0.5341128 -0.1912777), wk = 0.0035842 k( 147) = ( 0.3611111 0.5341128 -0.1912777), wk = 0.0035842 k( 148) = ( 0.3472222 0.5341128 -0.1912777), wk = 0.0035842 k( 149) = ( 0.3333333 0.5341128 -0.1912777), wk = 0.0035842 k( 150) = ( 0.3194444 0.5341128 -0.1912777), wk = 0.0035842 k( 151) = ( 0.3055556 0.5341128 -0.1912777), wk = 0.0035842 k( 152) = ( 0.2916667 0.5341128 -0.1912777), wk = 0.0035842 k( 153) = ( 0.2777778 0.5341128 -0.1912777), wk = 0.0035842 k( 154) = ( 0.2638889 0.5341128 -0.1912777), wk = 0.0035842 k( 155) = ( 0.2500000 0.5341128 -0.1912777), wk = 0.0035842 k( 156) = ( 0.2361111 0.5341128 -0.1912777), wk = 0.0035842 k( 157) = ( 0.2222222 0.5341128 -0.1912777), wk = 0.0035842 k( 158) = ( 0.2083333 0.5341128 -0.1912777), wk = 0.0035842 k( 159) = ( 0.1944444 0.5341128 -0.1912777), wk = 0.0035842 k( 160) = ( 0.1805556 0.5341128 -0.1912777), wk = 0.0035842 k( 161) = ( 0.1666667 0.5341128 -0.1912777), wk = 0.0035842 k( 162) = ( 0.1527778 0.5341128 -0.1912777), wk = 0.0035842 k( 163) = ( 0.1388889 0.5341128 -0.1912777), wk = 0.0035842 k( 164) = ( 0.1250000 0.5341128 -0.1912777), wk = 0.0035842 k( 165) = ( 0.1111111 0.5341128 -0.1912777), wk = 0.0035842 k( 166) = ( 0.0972222 0.5341128 -0.1912777), wk = 0.0035842 k( 167) = ( 0.0833333 0.5341128 -0.1912777), wk = 0.0035842 k( 168) = ( 0.0694444 0.5341128 -0.1912777), wk = 0.0035842 k( 169) = ( 0.0555556 0.5341128 -0.1912777), wk = 0.0035842 k( 170) = ( 0.0416667 0.5341128 -0.1912777), wk = 0.0035842 k( 171) = ( 0.0277778 0.5341128 -0.1912777), wk = 0.0035842 k( 172) = ( 0.0138889 0.5341128 -0.1912777), wk = 0.0035842 k( 173) = ( 0.0000000 0.5341128 -0.1912777), wk = 0.0035842 k( 174) = ( 0.0000000 0.5341128 -0.1912777), wk = 0.0035842 k( 175) = ( 0.0000000 0.5387195 -0.1784141), wk = 0.0035842 k( 176) = ( 0.0000000 0.5433263 -0.1655506), wk = 0.0035842 k( 177) = ( 0.0000000 0.5479330 -0.1526870), wk = 0.0035842 k( 178) = ( 0.0000000 0.5525397 -0.1398234), wk = 0.0035842 k( 179) = ( 0.0000000 0.5571465 -0.1269599), wk = 0.0035842 k( 180) = ( 0.0000000 0.5617532 -0.1140963), wk = 0.0035842 k( 181) = ( 0.0000000 0.5663599 -0.1012328), wk = 0.0035842 k( 182) = ( 0.0000000 0.5709666 -0.0883692), wk = 0.0035842 k( 183) = ( 0.0000000 0.5755734 -0.0755056), wk = 0.0035842 k( 184) = ( 0.5000000 0.4926523 0.3070497), wk = 0.0035842 k( 185) = ( 0.5000000 0.4785765 0.3070497), wk = 0.0035842 k( 186) = ( 0.5000000 0.4645007 0.3070497), wk = 0.0035842 k( 187) = ( 0.5000000 0.4504249 0.3070497), wk = 0.0035842 k( 188) = ( 0.5000000 0.4363492 0.3070497), wk = 0.0035842 k( 189) = ( 0.5000000 0.4222734 0.3070497), wk = 0.0035842 k( 190) = ( 0.5000000 0.4081976 0.3070497), wk = 0.0035842 k( 191) = ( 0.5000000 0.3941218 0.3070497), wk = 0.0035842 k( 192) = ( 0.5000000 0.3800460 0.3070497), wk = 0.0035842 k( 193) = ( 0.5000000 0.3659703 0.3070497), wk = 0.0035842 k( 194) = ( 0.5000000 0.3518945 0.3070497), wk = 0.0035842 k( 195) = ( 0.5000000 0.3378187 0.3070497), wk = 0.0035842 k( 196) = ( 0.5000000 0.3237429 0.3070497), wk = 0.0035842 k( 197) = ( 0.5000000 0.3096671 0.3070497), wk = 0.0035842 k( 198) = ( 0.5000000 0.2955914 0.3070497), wk = 0.0035842 k( 199) = ( 0.5000000 0.2815156 0.3070497), wk = 0.0035842 k( 200) = ( 0.5000000 0.2674398 0.3070497), wk = 0.0035842 k( 201) = ( 0.5000000 0.2533640 0.3070497), wk = 0.0035842 k( 202) = ( 0.5000000 0.2392883 0.3070497), wk = 0.0035842 k( 203) = ( 0.5000000 0.2252125 0.3070497), wk = 0.0035842 k( 204) = ( 0.5000000 0.2111367 0.3070497), wk = 0.0035842 k( 205) = ( 0.5000000 0.1970609 0.3070497), wk = 0.0035842 k( 206) = ( 0.5000000 0.1829851 0.3070497), wk = 0.0035842 k( 207) = ( 0.5000000 0.1689094 0.3070497), wk = 0.0035842 k( 208) = ( 0.5000000 0.1548336 0.3070497), wk = 0.0035842 k( 209) = ( 0.5000000 0.1407578 0.3070497), wk = 0.0035842 k( 210) = ( 0.5000000 0.1266820 0.3070497), wk = 0.0035842 k( 211) = ( 0.5000000 0.1126062 0.3070497), wk = 0.0035842 k( 212) = ( 0.5000000 0.0985305 0.3070497), wk = 0.0035842 k( 213) = ( 0.5000000 0.0844547 0.3070497), wk = 0.0035842 k( 214) = ( 0.5000000 0.0703789 0.3070497), wk = 0.0035842 k( 215) = ( 0.5000000 0.0563031 0.3070497), wk = 0.0035842 k( 216) = ( 0.5000000 0.0422273 0.3070497), wk = 0.0035842 k( 217) = ( 0.5000000 0.0281516 0.3070497), wk = 0.0035842 k( 218) = ( 0.5000000 0.0140758 0.3070497), wk = 0.0035842 k( 219) = ( 0.5000000 -0.0000000 0.3070497), wk = 0.0035842 k( 220) = ( 0.5000000 -0.0000000 0.3070497), wk = 0.0035842 k( 221) = ( 0.5000000 -0.0000000 0.2930929), wk = 0.0035842 k( 222) = ( 0.5000000 -0.0000000 0.2791361), wk = 0.0035842 k( 223) = ( 0.5000000 -0.0000000 0.2651793), wk = 0.0035842 k( 224) = ( 0.5000000 -0.0000000 0.2512225), wk = 0.0035842 k( 225) = ( 0.5000000 -0.0000000 0.2372657), wk = 0.0035842 k( 226) = ( 0.5000000 -0.0000000 0.2233089), wk = 0.0035842 k( 227) = ( 0.5000000 -0.0000000 0.2093521), wk = 0.0035842 k( 228) = ( 0.5000000 -0.0000000 0.1953953), wk = 0.0035842 k( 229) = ( 0.5000000 -0.0000000 0.1814385), wk = 0.0035842 k( 230) = ( 0.5000000 -0.0000000 0.1674817), wk = 0.0035842 k( 231) = ( 0.5000000 -0.0000000 0.1535249), wk = 0.0035842 k( 232) = ( 0.5000000 -0.0000000 0.1395681), wk = 0.0035842 k( 233) = ( 0.5000000 -0.0000000 0.1256112), wk = 0.0035842 k( 234) = ( 0.5000000 -0.0000000 0.1116544), wk = 0.0035842 k( 235) = ( 0.5000000 -0.0000000 0.0976976), wk = 0.0035842 k( 236) = ( 0.5000000 -0.0000000 0.0837408), wk = 0.0035842 k( 237) = ( 0.5000000 -0.0000000 0.0697840), wk = 0.0035842 k( 238) = ( 0.5000000 -0.0000000 0.0558272), wk = 0.0035842 k( 239) = ( 0.5000000 -0.0000000 0.0418704), wk = 0.0035842 k( 240) = ( 0.5000000 -0.0000000 0.0279136), wk = 0.0035842 k( 241) = ( 0.5000000 -0.0000000 0.0139568), wk = 0.0035842 k( 242) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0035842 k( 243) = ( 0.0000000 0.0000000 0.3070497), wk = 0.0035842 k( 244) = ( 0.0138889 -0.0000000 0.3070497), wk = 0.0035842 k( 245) = ( 0.0277778 -0.0000000 0.3070497), wk = 0.0035842 k( 246) = ( 0.0416667 -0.0000000 0.3070497), wk = 0.0035842 k( 247) = ( 0.0555556 -0.0000000 0.3070497), wk = 0.0035842 k( 248) = ( 0.0694444 -0.0000000 0.3070497), wk = 0.0035842 k( 249) = ( 0.0833333 -0.0000000 0.3070497), wk = 0.0035842 k( 250) = ( 0.0972222 -0.0000000 0.3070497), wk = 0.0035842 k( 251) = ( 0.1111111 -0.0000000 0.3070497), wk = 0.0035842 k( 252) = ( 0.1250000 -0.0000000 0.3070497), wk = 0.0035842 k( 253) = ( 0.1388889 -0.0000000 0.3070497), wk = 0.0035842 k( 254) = ( 0.1527778 -0.0000000 0.3070497), wk = 0.0035842 k( 255) = ( 0.1666667 -0.0000000 0.3070497), wk = 0.0035842 k( 256) = ( 0.1805556 -0.0000000 0.3070497), wk = 0.0035842 k( 257) = ( 0.1944444 -0.0000000 0.3070497), wk = 0.0035842 k( 258) = ( 0.2083333 -0.0000000 0.3070497), wk = 0.0035842 k( 259) = ( 0.2222222 -0.0000000 0.3070497), wk = 0.0035842 k( 260) = ( 0.2361111 -0.0000000 0.3070497), wk = 0.0035842 k( 261) = ( 0.2500000 -0.0000000 0.3070497), wk = 0.0035842 k( 262) = ( 0.2638889 -0.0000000 0.3070497), wk = 0.0035842 k( 263) = ( 0.2777778 -0.0000000 0.3070497), wk = 0.0035842 k( 264) = ( 0.2916667 -0.0000000 0.3070497), wk = 0.0035842 k( 265) = ( 0.3055556 -0.0000000 0.3070497), wk = 0.0035842 k( 266) = ( 0.3194444 -0.0000000 0.3070497), wk = 0.0035842 k( 267) = ( 0.3333333 -0.0000000 0.3070497), wk = 0.0035842 k( 268) = ( 0.3472222 -0.0000000 0.3070497), wk = 0.0035842 k( 269) = ( 0.3611111 -0.0000000 0.3070497), wk = 0.0035842 k( 270) = ( 0.3750000 -0.0000000 0.3070497), wk = 0.0035842 k( 271) = ( 0.3888889 -0.0000000 0.3070497), wk = 0.0035842 k( 272) = ( 0.4027778 -0.0000000 0.3070497), wk = 0.0035842 k( 273) = ( 0.4166667 -0.0000000 0.3070497), wk = 0.0035842 k( 274) = ( 0.4305556 -0.0000000 0.3070497), wk = 0.0035842 k( 275) = ( 0.4444444 -0.0000000 0.3070497), wk = 0.0035842 k( 276) = ( 0.4583333 -0.0000000 0.3070497), wk = 0.0035842 k( 277) = ( 0.4722222 -0.0000000 0.3070497), wk = 0.0035842 k( 278) = ( 0.4861111 -0.0000000 0.3070497), wk = 0.0035842 k( 279) = ( 0.5000000 -0.0000000 0.3070497), wk = 0.0035842 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035842 k( 2) = ( 0.0000000 0.0000000 0.0227273), wk = 0.0035842 k( 3) = ( 0.0000000 0.0000000 0.0454546), wk = 0.0035842 k( 4) = ( 0.0000000 0.0000000 0.0681818), wk = 0.0035842 k( 5) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0035842 k( 6) = ( 0.0000000 0.0000000 0.1136364), wk = 0.0035842 k( 7) = ( 0.0000000 0.0000000 0.1363636), wk = 0.0035842 k( 8) = ( 0.0000000 0.0000000 0.1590909), wk = 0.0035842 k( 9) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0035842 k( 10) = ( 0.0000000 0.0000000 0.2045454), wk = 0.0035842 k( 11) = ( 0.0000000 0.0000000 0.2272727), wk = 0.0035842 k( 12) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0035842 k( 13) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0035842 k( 14) = ( 0.0000000 0.0000000 0.2954545), wk = 0.0035842 k( 15) = ( 0.0000000 0.0000000 0.3181818), wk = 0.0035842 k( 16) = ( 0.0000000 0.0000000 0.3409091), wk = 0.0035842 k( 17) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0035842 k( 18) = ( 0.0000000 0.0000000 0.3863636), wk = 0.0035842 k( 19) = ( 0.0000000 0.0000000 0.4090909), wk = 0.0035842 k( 20) = ( 0.0000000 0.0000000 0.4318182), wk = 0.0035842 k( 21) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0035842 k( 22) = ( 0.0000000 0.0000000 0.4772727), wk = 0.0035842 k( 23) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035842 k( 24) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035842 k( 25) = ( 0.0000000 0.0131768 0.5082085), wk = 0.0035842 k( 26) = ( 0.0000000 0.0263536 0.5164171), wk = 0.0035842 k( 27) = ( 0.0000000 0.0395303 0.5246256), wk = 0.0035842 k( 28) = ( 0.0000000 0.0527071 0.5328341), wk = 0.0035842 k( 29) = ( 0.0000000 0.0658839 0.5410426), wk = 0.0035842 k( 30) = ( 0.0000000 0.0790607 0.5492511), wk = 0.0035842 k( 31) = ( 0.0000000 0.0922375 0.5574597), wk = 0.0035842 k( 32) = ( 0.0000000 0.1054143 0.5656682), wk = 0.0035842 k( 33) = ( 0.0000000 0.1185911 0.5738767), wk = 0.0035842 k( 34) = ( 0.0000000 0.1317678 0.5820852), wk = 0.0035842 k( 35) = ( 0.0000000 0.1449446 0.5902938), wk = 0.0035842 k( 36) = ( 0.0000000 0.1581214 0.5985023), wk = 0.0035842 k( 37) = ( 0.0000000 0.1712982 0.6067108), wk = 0.0035842 k( 38) = ( 0.0000000 0.1844750 0.6149193), wk = 0.0035842 k( 39) = ( 0.0000000 0.1976518 0.6231279), wk = 0.0035842 k( 40) = ( 0.0000000 0.2108286 0.6313364), wk = 0.0035842 k( 41) = ( 0.0000000 0.2240053 0.6395449), wk = 0.0035842 k( 42) = ( 0.0000000 0.2371821 0.6477534), wk = 0.0035842 k( 43) = ( 0.0000000 0.2503589 0.6559619), wk = 0.0035842 k( 44) = ( 0.0000000 0.2635357 0.6641705), wk = 0.0035842 k( 45) = ( 0.0000000 0.2767125 0.6723790), wk = 0.0035842 k( 46) = ( 0.0000000 0.2898893 0.6805875), wk = 0.0035842 k( 47) = ( 0.0000000 0.3030660 0.6887960), wk = 0.0035842 k( 48) = ( 0.0000000 0.3162428 0.6970046), wk = 0.0035842 k( 49) = ( 0.0000000 0.3294196 0.7052131), wk = 0.0035842 k( 50) = ( 0.0000000 0.3425964 0.7134216), wk = 0.0035842 k( 51) = ( 0.0000000 0.3557732 0.7216301), wk = 0.0035842 k( 52) = ( 0.0000000 0.3689500 0.7298387), wk = 0.0035842 k( 53) = ( 0.0000000 0.3821268 0.7380472), wk = 0.0035842 k( 54) = ( 0.0000000 0.3953035 0.7462557), wk = 0.0035842 k( 55) = ( 0.0000000 0.4084803 0.7544642), wk = 0.0035842 k( 56) = ( 0.0000000 0.4216571 0.7626727), wk = 0.0035842 k( 57) = ( 0.0000000 0.4348339 0.7708813), wk = 0.0035842 k( 58) = ( 0.0000000 0.4480107 0.7790898), wk = 0.0035842 k( 59) = ( 0.0000000 0.4611875 0.7872983), wk = 0.0035842 k( 60) = ( 0.0000000 0.4611875 0.7872983), wk = 0.0035842 k( 61) = ( 0.0000000 0.4639598 0.7667770), wk = 0.0035842 k( 62) = ( 0.0000000 0.4667321 0.7462557), wk = 0.0035842 k( 63) = ( 0.0000000 0.4695044 0.7257344), wk = 0.0035842 k( 64) = ( 0.0000000 0.4722768 0.7052131), wk = 0.0035842 k( 65) = ( 0.0000000 0.4750491 0.6846918), wk = 0.0035842 k( 66) = ( 0.0000000 0.4778214 0.6641705), wk = 0.0035842 k( 67) = ( 0.0000000 0.4805937 0.6436492), wk = 0.0035842 k( 68) = ( 0.0000000 0.4833661 0.6231279), wk = 0.0035842 k( 69) = ( 0.0000000 0.4861384 0.6026065), wk = 0.0035842 k( 70) = ( 0.0000000 0.4889107 0.5820852), wk = 0.0035842 k( 71) = ( 0.0000000 0.4916830 0.5615639), wk = 0.0035842 k( 72) = ( 0.0000000 0.4944554 0.5410426), wk = 0.0035842 k( 73) = ( 0.0000000 0.4972277 0.5205213), wk = 0.0035842 k( 74) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0035842 k( 75) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0035842 k( 76) = ( 0.0138889 0.5000000 0.5000000), wk = 0.0035842 k( 77) = ( 0.0277778 0.5000000 0.5000000), wk = 0.0035842 k( 78) = ( 0.0416667 0.5000000 0.5000000), wk = 0.0035842 k( 79) = ( 0.0555556 0.5000000 0.5000000), wk = 0.0035842 k( 80) = ( 0.0694444 0.5000000 0.5000000), wk = 0.0035842 k( 81) = ( 0.0833333 0.5000000 0.5000000), wk = 0.0035842 k( 82) = ( 0.0972222 0.5000000 0.5000000), wk = 0.0035842 k( 83) = ( 0.1111111 0.5000000 0.5000000), wk = 0.0035842 k( 84) = ( 0.1250000 0.5000000 0.5000000), wk = 0.0035842 k( 85) = ( 0.1388889 0.5000000 0.5000000), wk = 0.0035842 k( 86) = ( 0.1527778 0.5000000 0.5000000), wk = 0.0035842 k( 87) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0035842 k( 88) = ( 0.1805556 0.5000000 0.5000000), wk = 0.0035842 k( 89) = ( 0.1944444 0.5000000 0.5000000), wk = 0.0035842 k( 90) = ( 0.2083333 0.5000000 0.5000000), wk = 0.0035842 k( 91) = ( 0.2222222 0.5000000 0.5000000), wk = 0.0035842 k( 92) = ( 0.2361111 0.5000000 0.5000000), wk = 0.0035842 k( 93) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0035842 k( 94) = ( 0.2638889 0.5000000 0.5000000), wk = 0.0035842 k( 95) = ( 0.2777778 0.5000000 0.5000000), wk = 0.0035842 k( 96) = ( 0.2916667 0.5000000 0.5000000), wk = 0.0035842 k( 97) = ( 0.3055556 0.5000000 0.5000000), wk = 0.0035842 k( 98) = ( 0.3194444 0.5000000 0.5000000), wk = 0.0035842 k( 99) = ( 0.3333333 0.5000000 0.5000000), wk = 0.0035842 k( 100) = ( 0.3472222 0.5000000 0.5000000), wk = 0.0035842 k( 101) = ( 0.3611111 0.5000000 0.5000000), wk = 0.0035842 k( 102) = ( 0.3750000 0.5000000 0.5000000), wk = 0.0035842 k( 103) = ( 0.3888889 0.5000000 0.5000000), wk = 0.0035842 k( 104) = ( 0.4027778 0.5000000 0.5000000), wk = 0.0035842 k( 105) = ( 0.4166667 0.5000000 0.5000000), wk = 0.0035842 k( 106) = ( 0.4305556 0.5000000 0.5000000), wk = 0.0035842 k( 107) = ( 0.4444444 0.5000000 0.5000000), wk = 0.0035842 k( 108) = ( 0.4583333 0.5000000 0.5000000), wk = 0.0035842 k( 109) = ( 0.4722222 0.5000000 0.5000000), wk = 0.0035842 k( 110) = ( 0.4861111 0.5000000 0.5000000), wk = 0.0035842 k( 111) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035842 k( 112) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035842 k( 113) = ( 0.5000000 0.5027723 0.4794787), wk = 0.0035842 k( 114) = ( 0.5000000 0.5055447 0.4589574), wk = 0.0035842 k( 115) = ( 0.5000000 0.5083170 0.4384361), wk = 0.0035842 k( 116) = ( 0.5000000 0.5110893 0.4179148), wk = 0.0035842 k( 117) = ( 0.5000000 0.5138616 0.3973935), wk = 0.0035842 k( 118) = ( 0.5000000 0.5166339 0.3768722), wk = 0.0035842 k( 119) = ( 0.5000000 0.5194063 0.3563508), wk = 0.0035842 k( 120) = ( 0.5000000 0.5221786 0.3358295), wk = 0.0035842 k( 121) = ( 0.5000000 0.5249509 0.3153082), wk = 0.0035842 k( 122) = ( 0.5000000 0.5277232 0.2947869), wk = 0.0035842 k( 123) = ( 0.5000000 0.5304956 0.2742656), wk = 0.0035842 k( 124) = ( 0.5000000 0.5332679 0.2537443), wk = 0.0035842 k( 125) = ( 0.5000000 0.5360402 0.2332230), wk = 0.0035842 k( 126) = ( 0.5000000 0.5388125 0.2127017), wk = 0.0035842 k( 127) = ( 0.5000000 0.5388125 0.2127017), wk = 0.0035842 k( 128) = ( 0.5000000 0.5345000 0.1890682), wk = 0.0035842 k( 129) = ( 0.5000000 0.5301875 0.1654347), wk = 0.0035842 k( 130) = ( 0.5000000 0.5258750 0.1418011), wk = 0.0035842 k( 131) = ( 0.5000000 0.5215625 0.1181676), wk = 0.0035842 k( 132) = ( 0.5000000 0.5172500 0.0945341), wk = 0.0035842 k( 133) = ( 0.5000000 0.5129375 0.0709006), wk = 0.0035842 k( 134) = ( 0.5000000 0.5086250 0.0472670), wk = 0.0035842 k( 135) = ( 0.5000000 0.5043125 0.0236335), wk = 0.0035842 k( 136) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0035842 k( 137) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0035842 k( 138) = ( 0.4861111 0.5000000 0.0000000), wk = 0.0035842 k( 139) = ( 0.4722222 0.5000000 0.0000000), wk = 0.0035842 k( 140) = ( 0.4583333 0.5000000 0.0000000), wk = 0.0035842 k( 141) = ( 0.4444444 0.5000000 0.0000000), wk = 0.0035842 k( 142) = ( 0.4305556 0.5000000 0.0000000), wk = 0.0035842 k( 143) = ( 0.4166667 0.5000000 0.0000000), wk = 0.0035842 k( 144) = ( 0.4027778 0.5000000 0.0000000), wk = 0.0035842 k( 145) = ( 0.3888889 0.5000000 0.0000000), wk = 0.0035842 k( 146) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0035842 k( 147) = ( 0.3611111 0.5000000 0.0000000), wk = 0.0035842 k( 148) = ( 0.3472222 0.5000000 0.0000000), wk = 0.0035842 k( 149) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0035842 k( 150) = ( 0.3194444 0.5000000 0.0000000), wk = 0.0035842 k( 151) = ( 0.3055556 0.5000000 0.0000000), wk = 0.0035842 k( 152) = ( 0.2916667 0.5000000 0.0000000), wk = 0.0035842 k( 153) = ( 0.2777778 0.5000000 0.0000000), wk = 0.0035842 k( 154) = ( 0.2638889 0.5000000 0.0000000), wk = 0.0035842 k( 155) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0035842 k( 156) = ( 0.2361111 0.5000000 0.0000000), wk = 0.0035842 k( 157) = ( 0.2222222 0.5000000 0.0000000), wk = 0.0035842 k( 158) = ( 0.2083333 0.5000000 0.0000000), wk = 0.0035842 k( 159) = ( 0.1944444 0.5000000 0.0000000), wk = 0.0035842 k( 160) = ( 0.1805556 0.5000000 0.0000000), wk = 0.0035842 k( 161) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0035842 k( 162) = ( 0.1527778 0.5000000 0.0000000), wk = 0.0035842 k( 163) = ( 0.1388889 0.5000000 0.0000000), wk = 0.0035842 k( 164) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0035842 k( 165) = ( 0.1111111 0.5000000 0.0000000), wk = 0.0035842 k( 166) = ( 0.0972222 0.5000000 0.0000000), wk = 0.0035842 k( 167) = ( 0.0833333 0.5000000 0.0000000), wk = 0.0035842 k( 168) = ( 0.0694444 0.5000000 0.0000000), wk = 0.0035842 k( 169) = ( 0.0555556 0.5000000 0.0000000), wk = 0.0035842 k( 170) = ( 0.0416667 0.5000000 0.0000000), wk = 0.0035842 k( 171) = ( 0.0277778 0.5000000 0.0000000), wk = 0.0035842 k( 172) = ( 0.0138889 0.5000000 0.0000000), wk = 0.0035842 k( 173) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0035842 k( 174) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0035842 k( 175) = ( 0.0000000 0.5043125 0.0236335), wk = 0.0035842 k( 176) = ( 0.0000000 0.5086250 0.0472670), wk = 0.0035842 k( 177) = ( 0.0000000 0.5129375 0.0709006), wk = 0.0035842 k( 178) = ( 0.0000000 0.5172500 0.0945341), wk = 0.0035842 k( 179) = ( 0.0000000 0.5215625 0.1181676), wk = 0.0035842 k( 180) = ( 0.0000000 0.5258750 0.1418011), wk = 0.0035842 k( 181) = ( 0.0000000 0.5301875 0.1654347), wk = 0.0035842 k( 182) = ( 0.0000000 0.5345000 0.1890682), wk = 0.0035842 k( 183) = ( 0.0000000 0.5388125 0.2127017), wk = 0.0035842 k( 184) = ( 0.5000000 0.4611875 0.7872983), wk = 0.0035842 k( 185) = ( 0.5000000 0.4480107 0.7790898), wk = 0.0035842 k( 186) = ( 0.5000000 0.4348339 0.7708813), wk = 0.0035842 k( 187) = ( 0.5000000 0.4216571 0.7626727), wk = 0.0035842 k( 188) = ( 0.5000000 0.4084803 0.7544642), wk = 0.0035842 k( 189) = ( 0.5000000 0.3953035 0.7462557), wk = 0.0035842 k( 190) = ( 0.5000000 0.3821268 0.7380472), wk = 0.0035842 k( 191) = ( 0.5000000 0.3689500 0.7298387), wk = 0.0035842 k( 192) = ( 0.5000000 0.3557732 0.7216301), wk = 0.0035842 k( 193) = ( 0.5000000 0.3425964 0.7134216), wk = 0.0035842 k( 194) = ( 0.5000000 0.3294196 0.7052131), wk = 0.0035842 k( 195) = ( 0.5000000 0.3162428 0.6970046), wk = 0.0035842 k( 196) = ( 0.5000000 0.3030660 0.6887960), wk = 0.0035842 k( 197) = ( 0.5000000 0.2898893 0.6805875), wk = 0.0035842 k( 198) = ( 0.5000000 0.2767125 0.6723790), wk = 0.0035842 k( 199) = ( 0.5000000 0.2635357 0.6641705), wk = 0.0035842 k( 200) = ( 0.5000000 0.2503589 0.6559619), wk = 0.0035842 k( 201) = ( 0.5000000 0.2371821 0.6477534), wk = 0.0035842 k( 202) = ( 0.5000000 0.2240053 0.6395449), wk = 0.0035842 k( 203) = ( 0.5000000 0.2108286 0.6313364), wk = 0.0035842 k( 204) = ( 0.5000000 0.1976518 0.6231279), wk = 0.0035842 k( 205) = ( 0.5000000 0.1844750 0.6149193), wk = 0.0035842 k( 206) = ( 0.5000000 0.1712982 0.6067108), wk = 0.0035842 k( 207) = ( 0.5000000 0.1581214 0.5985023), wk = 0.0035842 k( 208) = ( 0.5000000 0.1449446 0.5902938), wk = 0.0035842 k( 209) = ( 0.5000000 0.1317678 0.5820852), wk = 0.0035842 k( 210) = ( 0.5000000 0.1185911 0.5738767), wk = 0.0035842 k( 211) = ( 0.5000000 0.1054143 0.5656682), wk = 0.0035842 k( 212) = ( 0.5000000 0.0922375 0.5574597), wk = 0.0035842 k( 213) = ( 0.5000000 0.0790607 0.5492511), wk = 0.0035842 k( 214) = ( 0.5000000 0.0658839 0.5410426), wk = 0.0035842 k( 215) = ( 0.5000000 0.0527071 0.5328341), wk = 0.0035842 k( 216) = ( 0.5000000 0.0395303 0.5246256), wk = 0.0035842 k( 217) = ( 0.5000000 0.0263536 0.5164171), wk = 0.0035842 k( 218) = ( 0.5000000 0.0131768 0.5082085), wk = 0.0035842 k( 219) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0035842 k( 220) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0035842 k( 221) = ( 0.5000000 0.0000000 0.4772727), wk = 0.0035842 k( 222) = ( 0.5000000 0.0000000 0.4545454), wk = 0.0035842 k( 223) = ( 0.5000000 0.0000000 0.4318182), wk = 0.0035842 k( 224) = ( 0.5000000 0.0000000 0.4090909), wk = 0.0035842 k( 225) = ( 0.5000000 0.0000000 0.3863636), wk = 0.0035842 k( 226) = ( 0.5000000 0.0000000 0.3636364), wk = 0.0035842 k( 227) = ( 0.5000000 0.0000000 0.3409091), wk = 0.0035842 k( 228) = ( 0.5000000 0.0000000 0.3181818), wk = 0.0035842 k( 229) = ( 0.5000000 0.0000000 0.2954545), wk = 0.0035842 k( 230) = ( 0.5000000 0.0000000 0.2727273), wk = 0.0035842 k( 231) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0035842 k( 232) = ( 0.5000000 0.0000000 0.2272727), wk = 0.0035842 k( 233) = ( 0.5000000 0.0000000 0.2045454), wk = 0.0035842 k( 234) = ( 0.5000000 0.0000000 0.1818182), wk = 0.0035842 k( 235) = ( 0.5000000 0.0000000 0.1590909), wk = 0.0035842 k( 236) = ( 0.5000000 0.0000000 0.1363636), wk = 0.0035842 k( 237) = ( 0.5000000 0.0000000 0.1136364), wk = 0.0035842 k( 238) = ( 0.5000000 0.0000000 0.0909091), wk = 0.0035842 k( 239) = ( 0.5000000 0.0000000 0.0681818), wk = 0.0035842 k( 240) = ( 0.5000000 0.0000000 0.0454546), wk = 0.0035842 k( 241) = ( 0.5000000 0.0000000 0.0227273), wk = 0.0035842 k( 242) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0035842 k( 243) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035842 k( 244) = ( 0.0138889 0.0000000 0.5000000), wk = 0.0035842 k( 245) = ( 0.0277778 0.0000000 0.5000000), wk = 0.0035842 k( 246) = ( 0.0416667 0.0000000 0.5000000), wk = 0.0035842 k( 247) = ( 0.0555556 0.0000000 0.5000000), wk = 0.0035842 k( 248) = ( 0.0694444 0.0000000 0.5000000), wk = 0.0035842 k( 249) = ( 0.0833333 0.0000000 0.5000000), wk = 0.0035842 k( 250) = ( 0.0972222 0.0000000 0.5000000), wk = 0.0035842 k( 251) = ( 0.1111111 -0.0000000 0.5000000), wk = 0.0035842 k( 252) = ( 0.1250000 0.0000000 0.5000000), wk = 0.0035842 k( 253) = ( 0.1388889 0.0000000 0.5000000), wk = 0.0035842 k( 254) = ( 0.1527778 0.0000000 0.5000000), wk = 0.0035842 k( 255) = ( 0.1666667 -0.0000000 0.5000000), wk = 0.0035842 k( 256) = ( 0.1805556 -0.0000000 0.5000000), wk = 0.0035842 k( 257) = ( 0.1944444 0.0000000 0.5000000), wk = 0.0035842 k( 258) = ( 0.2083333 0.0000000 0.5000000), wk = 0.0035842 k( 259) = ( 0.2222222 -0.0000000 0.5000000), wk = 0.0035842 k( 260) = ( 0.2361111 0.0000000 0.5000000), wk = 0.0035842 k( 261) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0035842 k( 262) = ( 0.2638889 0.0000000 0.5000000), wk = 0.0035842 k( 263) = ( 0.2777778 0.0000000 0.5000000), wk = 0.0035842 k( 264) = ( 0.2916667 0.0000000 0.5000000), wk = 0.0035842 k( 265) = ( 0.3055556 0.0000000 0.5000000), wk = 0.0035842 k( 266) = ( 0.3194444 0.0000000 0.5000000), wk = 0.0035842 k( 267) = ( 0.3333333 -0.0000000 0.5000000), wk = 0.0035842 k( 268) = ( 0.3472222 0.0000000 0.5000000), wk = 0.0035842 k( 269) = ( 0.3611111 0.0000000 0.5000000), wk = 0.0035842 k( 270) = ( 0.3750000 0.0000000 0.5000000), wk = 0.0035842 k( 271) = ( 0.3888889 0.0000000 0.5000000), wk = 0.0035842 k( 272) = ( 0.4027778 0.0000000 0.5000000), wk = 0.0035842 k( 273) = ( 0.4166667 0.0000000 0.5000000), wk = 0.0035842 k( 274) = ( 0.4305556 0.0000000 0.5000000), wk = 0.0035842 k( 275) = ( 0.4444444 -0.0000000 0.5000000), wk = 0.0035842 k( 276) = ( 0.4583333 0.0000000 0.5000000), wk = 0.0035842 k( 277) = ( 0.4722222 0.0000000 0.5000000), wk = 0.0035842 k( 278) = ( 0.4861111 0.0000000 0.5000000), wk = 0.0035842 k( 279) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0035842 Dense grid: 86881 G-vectors FFT dimensions: ( 48, 45, 90) Smooth grid: 35327 G-vectors FFT dimensions: ( 36, 36, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 280, 52) NL pseudopotentials 0.41 Mb ( 140, 192) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2411) G-vector shells 0.02 Mb ( 2320) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.89 Mb ( 280, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.30 Mb ( 192, 2, 52) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./SN.save/charge-density.dat Starting wfc are 64 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.4 secs Computing kpt #: 2 total cpu time spent up to now is 2.9 secs Computing kpt #: 3 total cpu time spent up to now is 3.4 secs Computing kpt #: 4 total cpu time spent up to now is 3.8 secs Computing kpt #: 5 total cpu time spent up to now is 4.3 secs Computing kpt #: 6 total cpu time spent up to now is 4.7 secs Computing kpt #: 7 total cpu time spent up to now is 5.2 secs Computing kpt #: 8 total cpu time spent up to now is 5.6 secs Computing kpt #: 9 total cpu time spent up to now is 6.0 secs Computing kpt #: 10 total cpu time spent up to now is 6.5 secs Computing kpt #: 11 total cpu time spent up to now is 6.9 secs Computing kpt #: 12 total cpu time spent up to now is 7.4 secs Computing kpt #: 13 total cpu time spent up to now is 7.8 secs Computing kpt #: 14 total cpu time spent up to now is 8.3 secs Computing kpt #: 15 total cpu time spent up to now is 8.8 secs Computing kpt #: 16 total cpu time spent up to now is 9.3 secs Computing kpt #: 17 total cpu time spent up to now is 9.7 secs Computing kpt #: 18 total cpu time spent up to now is 10.2 secs Computing kpt #: 19 total cpu time spent up to now is 10.6 secs Computing kpt #: 20 total cpu time spent up to now is 11.0 secs Computing kpt #: 21 total cpu time spent up to now is 11.5 secs Computing kpt #: 22 total cpu time spent up to now is 11.9 secs Computing kpt #: 23 total cpu time spent up to now is 12.4 secs Computing kpt #: 24 total cpu time spent up to now is 12.8 secs Computing kpt #: 25 total cpu time spent up to now is 13.3 secs Computing kpt #: 26 total cpu time spent up to now is 13.7 secs Computing kpt #: 27 total cpu time spent up to now is 14.2 secs Computing kpt #: 28 total cpu time spent up to now is 14.6 secs Computing kpt #: 29 total cpu time spent up to now is 15.1 secs Computing kpt #: 30 total cpu time spent up to now is 15.5 secs Computing kpt #: 31 total cpu time spent up to now is 16.0 secs Computing kpt #: 32 total cpu time spent up to now is 16.4 secs Computing kpt #: 33 total cpu time spent up to now is 16.9 secs Computing kpt #: 34 total cpu time spent up to now is 17.3 secs Computing kpt #: 35 total cpu time spent up to now is 17.8 secs Computing kpt #: 36 total cpu time spent up to now is 18.2 secs Computing kpt #: 37 total cpu time spent up to now is 18.6 secs Computing kpt #: 38 total cpu time spent up to now is 19.1 secs Computing kpt #: 39 total cpu time spent up to now is 19.5 secs Computing kpt #: 40 total cpu time spent up to now is 20.0 secs Computing kpt #: 41 total cpu time spent up to now is 20.4 secs Computing kpt #: 42 total cpu time spent up to now is 20.9 secs Computing kpt #: 43 total cpu time spent up to now is 21.3 secs Computing kpt #: 44 total cpu time spent up to now is 21.7 secs Computing kpt #: 45 total cpu time spent up to now is 22.2 secs Computing kpt #: 46 total cpu time spent up to now is 22.6 secs Computing kpt #: 47 total cpu time spent up to now is 23.0 secs Computing kpt #: 48 total cpu time spent up to now is 23.5 secs Computing kpt #: 49 total cpu time spent up to now is 23.9 secs Computing kpt #: 50 total cpu time spent up to now is 24.3 secs Computing kpt #: 51 total cpu time spent up to now is 24.8 secs Computing kpt #: 52 total cpu time spent up to now is 25.2 secs Computing kpt #: 53 total cpu time spent up to now is 25.6 secs Computing kpt #: 54 total cpu time spent up to now is 26.1 secs Computing kpt #: 55 total cpu time spent up to now is 26.5 secs Computing kpt #: 56 total cpu time spent up to now is 27.0 secs Computing kpt #: 57 total cpu time spent up to now is 27.4 secs Computing kpt #: 58 total cpu time spent up to now is 27.8 secs Computing kpt #: 59 total cpu time spent up to now is 28.3 secs Computing kpt #: 60 total cpu time spent up to now is 28.7 secs Computing kpt #: 61 total cpu time spent up to now is 29.1 secs Computing kpt #: 62 total cpu time spent up to now is 29.6 secs Computing kpt #: 63 total cpu time spent up to now is 30.0 secs Computing kpt #: 64 total cpu time spent up to now is 30.4 secs Computing kpt #: 65 total cpu time spent up to now is 30.9 secs Computing kpt #: 66 total cpu time spent up to now is 31.3 secs Computing kpt #: 67 total cpu time spent up to now is 31.7 secs Computing kpt #: 68 total cpu time spent up to now is 32.2 secs Computing kpt #: 69 total cpu time spent up to now is 32.6 secs Computing kpt #: 70 total cpu time spent up to now is 33.0 secs Computing kpt #: 71 total cpu time spent up to now is 33.5 secs Computing kpt #: 72 total cpu time spent up to now is 33.9 secs Computing kpt #: 73 total cpu time spent up to now is 34.3 secs Computing kpt #: 74 total cpu time spent up to now is 34.8 secs Computing kpt #: 75 total cpu time spent up to now is 35.2 secs Computing kpt #: 76 total cpu time spent up to now is 35.6 secs Computing kpt #: 77 total cpu time spent up to now is 36.0 secs Computing kpt #: 78 total cpu time spent up to now is 36.5 secs Computing kpt #: 79 total cpu time spent up to now is 36.9 secs Computing kpt #: 80 total cpu time spent up to now is 37.3 secs Computing kpt #: 81 total cpu time spent up to now is 37.7 secs Computing kpt #: 82 total cpu time spent up to now is 38.2 secs Computing kpt #: 83 total cpu time spent up to now is 38.6 secs Computing kpt #: 84 total cpu time spent up to now is 39.0 secs Computing kpt #: 85 total cpu time spent up to now is 39.5 secs Computing kpt #: 86 total cpu time spent up to now is 39.9 secs Computing kpt #: 87 total cpu time spent up to now is 40.3 secs Computing kpt #: 88 total cpu time spent up to now is 40.8 secs Computing kpt #: 89 total cpu time spent up to now is 41.3 secs Computing kpt #: 90 total cpu time spent up to now is 41.7 secs Computing kpt #: 91 total cpu time spent up to now is 42.2 secs Computing kpt #: 92 total cpu time spent up to now is 42.6 secs Computing kpt #: 93 total cpu time spent up to now is 43.1 secs Computing kpt #: 94 total cpu time spent up to now is 43.5 secs Computing kpt #: 95 total cpu time spent up to now is 44.0 secs Computing kpt #: 96 total cpu time spent up to now is 44.4 secs Computing kpt #: 97 total cpu time spent up to now is 44.9 secs Computing kpt #: 98 total cpu time spent up to now is 45.3 secs Computing kpt #: 99 total cpu time spent up to now is 45.7 secs Computing kpt #: 100 total cpu time spent up to now is 46.2 secs Computing kpt #: 101 total cpu time spent up to now is 46.6 secs Computing kpt #: 102 total cpu time spent up to now is 47.1 secs Computing kpt #: 103 total cpu time spent up to now is 47.5 secs Computing kpt #: 104 total cpu time spent up to now is 47.9 secs Computing kpt #: 105 total cpu time spent up to now is 48.4 secs Computing kpt #: 106 total cpu time spent up to now is 48.8 secs Computing kpt #: 107 total cpu time spent up to now is 49.2 secs Computing kpt #: 108 total cpu time spent up to now is 49.7 secs Computing kpt #: 109 total cpu time spent up to now is 50.1 secs Computing kpt #: 110 total cpu time spent up to now is 50.5 secs Computing kpt #: 111 total cpu time spent up to now is 51.0 secs Computing kpt #: 112 total cpu time spent up to now is 51.4 secs Computing kpt #: 113 total cpu time spent up to now is 51.8 secs Computing kpt #: 114 total cpu time spent up to now is 52.3 secs Computing kpt #: 115 total cpu time spent up to now is 52.7 secs Computing kpt #: 116 total cpu time spent up to now is 53.1 secs Computing kpt #: 117 total cpu time spent up to now is 53.6 secs Computing kpt #: 118 total cpu time spent up to now is 54.0 secs Computing kpt #: 119 total cpu time spent up to now is 54.4 secs Computing kpt #: 120 total cpu time spent up to now is 54.8 secs Computing kpt #: 121 total cpu time spent up to now is 55.3 secs Computing kpt #: 122 total cpu time spent up to now is 55.7 secs Computing kpt #: 123 total cpu time spent up to now is 56.1 secs Computing kpt #: 124 total cpu time spent up to now is 56.5 secs Computing kpt #: 125 total cpu time spent up to now is 57.0 secs Computing kpt #: 126 total cpu time spent up to now is 57.4 secs Computing kpt #: 127 total cpu time spent up to now is 57.8 secs Computing kpt #: 128 total cpu time spent up to now is 58.2 secs Computing kpt #: 129 total cpu time spent up to now is 58.7 secs Computing kpt #: 130 total cpu time spent up to now is 59.1 secs Computing kpt #: 131 total cpu time spent up to now is 59.5 secs Computing kpt #: 132 total cpu time spent up to now is 60.0 secs Computing kpt #: 133 total cpu time spent up to now is 60.4 secs Computing kpt #: 134 total cpu time spent up to now is 60.8 secs Computing kpt #: 135 total cpu time spent up to now is 61.3 secs Computing kpt #: 136 total cpu time spent up to now is 61.7 secs Computing kpt #: 137 total cpu time spent up to now is 62.1 secs Computing kpt #: 138 total cpu time spent up to now is 62.6 secs Computing kpt #: 139 total cpu time spent up to now is 63.0 secs Computing kpt #: 140 total cpu time spent up to now is 63.4 secs Computing kpt #: 141 total cpu time spent up to now is 63.8 secs Computing kpt #: 142 total cpu time spent up to now is 64.3 secs Computing kpt #: 143 total cpu time spent up to now is 64.7 secs Computing kpt #: 144 total cpu time spent up to now is 65.2 secs Computing kpt #: 145 total cpu time spent up to now is 65.6 secs Computing kpt #: 146 total cpu time spent up to now is 66.0 secs Computing kpt #: 147 total cpu time spent up to now is 66.5 secs Computing kpt #: 148 total cpu time spent up to now is 67.0 secs Computing kpt #: 149 total cpu time spent up to now is 67.4 secs Computing kpt #: 150 total cpu time spent up to now is 67.9 secs Computing kpt #: 151 total cpu time spent up to now is 68.3 secs Computing kpt #: 152 total cpu time spent up to now is 68.8 secs Computing kpt #: 153 total cpu time spent up to now is 69.3 secs Computing kpt #: 154 total cpu time spent up to now is 69.7 secs Computing kpt #: 155 total cpu time spent up to now is 70.2 secs Computing kpt #: 156 total cpu time spent up to now is 70.6 secs Computing kpt #: 157 total cpu time spent up to now is 71.1 secs Computing kpt #: 158 total cpu time spent up to now is 71.5 secs Computing kpt #: 159 total cpu time spent up to now is 72.0 secs Computing kpt #: 160 total cpu time spent up to now is 72.5 secs Computing kpt #: 161 total cpu time spent up to now is 72.9 secs Computing kpt #: 162 total cpu time spent up to now is 73.4 secs Computing kpt #: 163 total cpu time spent up to now is 74.1 secs Computing kpt #: 164 total cpu time spent up to now is 74.5 secs Computing kpt #: 165 total cpu time spent up to now is 75.0 secs Computing kpt #: 166 total cpu time spent up to now is 75.4 secs Computing kpt #: 167 total cpu time spent up to now is 75.9 secs Computing kpt #: 168 total cpu time spent up to now is 76.3 secs Computing kpt #: 169 total cpu time spent up to now is 76.8 secs Computing kpt #: 170 total cpu time spent up to now is 77.2 secs Computing kpt #: 171 total cpu time spent up to now is 77.6 secs Computing kpt #: 172 total cpu time spent up to now is 78.1 secs Computing kpt #: 173 total cpu time spent up to now is 78.5 secs Computing kpt #: 174 total cpu time spent up to now is 78.9 secs Computing kpt #: 175 total cpu time spent up to now is 79.4 secs Computing kpt #: 176 total cpu time spent up to now is 79.8 secs Computing kpt #: 177 total cpu time spent up to now is 80.2 secs Computing kpt #: 178 total cpu time spent up to now is 80.7 secs Computing kpt #: 179 total cpu time spent up to now is 81.1 secs Computing kpt #: 180 total cpu time spent up to now is 81.5 secs Computing kpt #: 181 total cpu time spent up to now is 82.0 secs Computing kpt #: 182 total cpu time spent up to now is 82.4 secs Computing kpt #: 183 total cpu time spent up to now is 82.9 secs Computing kpt #: 184 total cpu time spent up to now is 83.3 secs Computing kpt #: 185 total cpu time spent up to now is 83.7 secs Computing kpt #: 186 total cpu time spent up to now is 84.1 secs Computing kpt #: 187 total cpu time spent up to now is 84.6 secs Computing kpt #: 188 total cpu time spent up to now is 85.0 secs Computing kpt #: 189 total cpu time spent up to now is 85.4 secs Computing kpt #: 190 total cpu time spent up to now is 85.9 secs Computing kpt #: 191 total cpu time spent up to now is 86.3 secs Computing kpt #: 192 total cpu time spent up to now is 86.8 secs Computing kpt #: 193 total cpu time spent up to now is 87.2 secs Computing kpt #: 194 total cpu time spent up to now is 87.6 secs Computing kpt #: 195 total cpu time spent up to now is 88.1 secs Computing kpt #: 196 total cpu time spent up to now is 88.5 secs Computing kpt #: 197 total cpu time spent up to now is 89.0 secs Computing kpt #: 198 total cpu time spent up to now is 89.4 secs Computing kpt #: 199 total cpu time spent up to now is 89.8 secs Computing kpt #: 200 total cpu time spent up to now is 90.3 secs Computing kpt #: 201 total cpu time spent up to now is 90.7 secs Computing kpt #: 202 total cpu time spent up to now is 91.1 secs Computing kpt #: 203 total cpu time spent up to now is 91.6 secs Computing kpt #: 204 total cpu time spent up to now is 92.0 secs Computing kpt #: 205 total cpu time spent up to now is 92.5 secs Computing kpt #: 206 total cpu time spent up to now is 92.9 secs Computing kpt #: 207 total cpu time spent up to now is 93.3 secs Computing kpt #: 208 total cpu time spent up to now is 93.8 secs Computing kpt #: 209 total cpu time spent up to now is 94.2 secs Computing kpt #: 210 total cpu time spent up to now is 94.7 secs Computing kpt #: 211 total cpu time spent up to now is 95.1 secs Computing kpt #: 212 total cpu time spent up to now is 95.5 secs Computing kpt #: 213 total cpu time spent up to now is 96.0 secs Computing kpt #: 214 total cpu time spent up to now is 96.4 secs Computing kpt #: 215 total cpu time spent up to now is 96.8 secs Computing kpt #: 216 total cpu time spent up to now is 97.3 secs Computing kpt #: 217 total cpu time spent up to now is 97.7 secs Computing kpt #: 218 total cpu time spent up to now is 98.1 secs Computing kpt #: 219 total cpu time spent up to now is 98.6 secs Computing kpt #: 220 total cpu time spent up to now is 99.0 secs Computing kpt #: 221 total cpu time spent up to now is 99.4 secs Computing kpt #: 222 total cpu time spent up to now is 99.8 secs Computing kpt #: 223 total cpu time spent up to now is 100.3 secs Computing kpt #: 224 total cpu time spent up to now is 100.7 secs Computing kpt #: 225 total cpu time spent up to now is 101.2 secs Computing kpt #: 226 total cpu time spent up to now is 101.6 secs Computing kpt #: 227 total cpu time spent up to now is 102.0 secs Computing kpt #: 228 total cpu time spent up to now is 102.5 secs Computing kpt #: 229 total cpu time spent up to now is 102.9 secs Computing kpt #: 230 total cpu time spent up to now is 103.3 secs Computing kpt #: 231 total cpu time spent up to now is 103.7 secs Computing kpt #: 232 total cpu time spent up to now is 104.2 secs Computing kpt #: 233 total cpu time spent up to now is 104.6 secs Computing kpt #: 234 total cpu time spent up to now is 105.0 secs Computing kpt #: 235 total cpu time spent up to now is 105.4 secs Computing kpt #: 236 total cpu time spent up to now is 105.9 secs Computing kpt #: 237 total cpu time spent up to now is 106.3 secs Computing kpt #: 238 total cpu time spent up to now is 106.7 secs Computing kpt #: 239 total cpu time spent up to now is 107.1 secs Computing kpt #: 240 total cpu time spent up to now is 107.6 secs Computing kpt #: 241 total cpu time spent up to now is 108.0 secs Computing kpt #: 242 total cpu time spent up to now is 108.4 secs Computing kpt #: 243 total cpu time spent up to now is 109.1 secs Computing kpt #: 244 total cpu time spent up to now is 109.5 secs Computing kpt #: 245 total cpu time spent up to now is 110.0 secs Computing kpt #: 246 total cpu time spent up to now is 110.4 secs Computing kpt #: 247 total cpu time spent up to now is 110.9 secs Computing kpt #: 248 total cpu time spent up to now is 111.3 secs Computing kpt #: 249 total cpu time spent up to now is 111.8 secs Computing kpt #: 250 total cpu time spent up to now is 112.2 secs Computing kpt #: 251 total cpu time spent up to now is 112.7 secs Computing kpt #: 252 total cpu time spent up to now is 113.1 secs Computing kpt #: 253 total cpu time spent up to now is 113.6 secs Computing kpt #: 254 total cpu time spent up to now is 114.0 secs Computing kpt #: 255 total cpu time spent up to now is 114.5 secs Computing kpt #: 256 total cpu time spent up to now is 115.0 secs Computing kpt #: 257 total cpu time spent up to now is 115.4 secs Computing kpt #: 258 total cpu time spent up to now is 115.8 secs Computing kpt #: 259 total cpu time spent up to now is 116.3 secs Computing kpt #: 260 total cpu time spent up to now is 116.7 secs Computing kpt #: 261 total cpu time spent up to now is 117.2 secs Computing kpt #: 262 total cpu time spent up to now is 117.6 secs Computing kpt #: 263 total cpu time spent up to now is 118.1 secs Computing kpt #: 264 total cpu time spent up to now is 118.5 secs Computing kpt #: 265 total cpu time spent up to now is 119.0 secs Computing kpt #: 266 total cpu time spent up to now is 119.4 secs Computing kpt #: 267 total cpu time spent up to now is 119.9 secs Computing kpt #: 268 total cpu time spent up to now is 120.3 secs Computing kpt #: 269 total cpu time spent up to now is 120.8 secs Computing kpt #: 270 total cpu time spent up to now is 121.2 secs Computing kpt #: 271 total cpu time spent up to now is 121.7 secs Computing kpt #: 272 total cpu time spent up to now is 122.1 secs Computing kpt #: 273 total cpu time spent up to now is 122.5 secs Computing kpt #: 274 total cpu time spent up to now is 123.0 secs Computing kpt #: 275 total cpu time spent up to now is 123.4 secs Computing kpt #: 276 total cpu time spent up to now is 123.8 secs Computing kpt #: 277 total cpu time spent up to now is 124.3 secs Computing kpt #: 278 total cpu time spent up to now is 124.7 secs Computing kpt #: 279 total cpu time spent up to now is 125.1 secs ethr = 2.27E-08, avg # of iterations = 13.4 total cpu time spent up to now is 125.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4431 PWs) bands (ev): -19.3327 -19.3327 -19.2709 -19.2709 -11.9094 -11.9094 -11.7381 -11.7381 -7.0618 -7.0618 -7.0588 -7.0588 -7.0279 -7.0279 -6.6086 -6.6086 -3.1423 -3.1423 -2.9785 -2.9785 -2.9257 -2.9257 -2.2078 -2.2078 -1.8183 -1.8183 -1.6529 -1.6529 -0.3050 -0.3050 0.1593 0.1593 2.0177 2.0177 2.0638 2.0638 4.9096 4.9096 4.9258 4.9258 4.9339 4.9339 5.5018 5.5018 5.5567 5.5567 5.9090 5.9090 6.3388 6.3388 6.3508 6.3508 k = 0.0000 0.0000 0.0140 ( 4431 PWs) bands (ev): -19.3326 -19.3326 -19.2710 -19.2710 -11.9092 -11.9092 -11.7383 -11.7383 -7.0660 -7.0660 -7.0621 -7.0621 -7.0203 -7.0203 -6.6084 -6.6084 -3.1425 -3.1425 -2.9811 -2.9811 -2.9225 -2.9225 -2.2084 -2.2084 -1.8185 -1.8185 -1.6537 -1.6537 -0.3038 -0.3038 0.1592 0.1592 2.0179 2.0179 2.0639 2.0639 4.9084 4.9084 4.9128 4.9128 4.9478 4.9478 5.5012 5.5012 5.5567 5.5567 5.9105 5.9105 6.3131 6.3131 6.3745 6.3745 k = 0.0000 0.0000 0.0279 ( 4430 PWs) bands (ev): -19.3324 -19.3324 -19.2713 -19.2713 -11.9086 -11.9086 -11.7390 -11.7390 -7.0790 -7.0790 -7.0640 -7.0640 -7.0054 -7.0054 -6.6078 -6.6078 -3.1430 -3.1430 -2.9878 -2.9878 -2.9144 -2.9144 -2.2099 -2.2099 -1.8192 -1.8192 -1.6562 -1.6562 -0.3002 -0.3002 0.1590 0.1590 2.0184 2.0184 2.0641 2.0641 4.8955 4.8955 4.9070 4.9070 4.9653 4.9653 5.4993 5.4993 5.5565 5.5565 5.9150 5.9150 6.2805 6.2805 6.4011 6.4011 k = 0.0000 0.0000 0.0419 ( 4428 PWs) bands (ev): -19.3320 -19.3320 -19.2716 -19.2716 -11.9075 -11.9075 -11.7401 -11.7401 -7.0928 -7.0928 -7.0669 -7.0669 -6.9884 -6.9884 -6.6070 -6.6070 -3.1437 -3.1437 -2.9964 -2.9964 -2.9033 -2.9033 -2.2124 -2.2124 -1.8203 -1.8203 -1.6601 -1.6601 -0.2943 -0.2943 0.1586 0.1586 2.0193 2.0193 2.0643 2.0643 4.8795 4.8795 4.9033 4.9033 4.9833 4.9833 5.4962 5.4962 5.5564 5.5564 5.9224 5.9224 6.2463 6.2463 6.4252 6.4252 k = 0.0000 0.0000 0.0558 ( 4429 PWs) bands (ev): -19.3314 -19.3314 -19.2722 -19.2722 -11.9060 -11.9060 -11.7416 -11.7416 -7.1064 -7.1064 -7.0709 -7.0709 -6.9704 -6.9704 -6.6059 -6.6059 -3.1448 -3.1448 -3.0059 -3.0059 -2.8903 -2.8903 -2.2160 -2.2160 -1.8218 -1.8218 -1.6655 -1.6655 -0.2861 -0.2861 0.1581 0.1581 2.0204 2.0204 2.0647 2.0647 4.8639 4.8639 4.8983 4.8983 5.0015 5.0015 5.4920 5.4920 5.5564 5.5564 5.9324 5.9324 6.2110 6.2110 6.4465 6.4465 k = 0.0000 0.0000 0.0698 ( 4417 PWs) bands (ev): -19.3307 -19.3307 -19.2729 -19.2729 -11.9041 -11.9041 -11.7436 -11.7436 -7.1194 -7.1194 -7.0758 -7.0758 -6.9519 -6.9519 -6.6047 -6.6047 -3.1460 -3.1460 -3.0157 -3.0157 -2.8759 -2.8759 -2.2207 -2.2207 -1.8235 -1.8235 -1.6722 -1.6722 -0.2759 -0.2759 0.1573 0.1573 2.0219 2.0219 2.0651 2.0651 4.8490 4.8490 4.8921 4.8921 5.0199 5.0199 5.4868 5.4868 5.5566 5.5566 5.9448 5.9448 6.1748 6.1748 6.4649 6.4649 k = 0.0000 0.0000 0.0837 ( 4415 PWs) bands (ev): -19.3299 -19.3299 -19.2738 -19.2738 -11.9018 -11.9018 -11.7460 -11.7460 -7.1315 -7.1315 -7.0816 -7.0816 -6.9330 -6.9330 -6.6034 -6.6034 -3.1475 -3.1475 -3.0255 -3.0255 -2.8605 -2.8605 -2.2266 -2.2266 -1.8254 -1.8254 -1.6801 -1.6801 -0.2637 -0.2637 0.1561 0.1561 2.0237 2.0237 2.0656 2.0656 4.8346 4.8346 4.8847 4.8847 5.0384 5.0384 5.4805 5.4805 5.5571 5.5571 5.9594 5.9594 6.1382 6.1382 6.4801 6.4801 k = 0.0000 0.0000 0.0977 ( 4415 PWs) bands (ev): -19.3289 -19.3289 -19.2748 -19.2748 -11.8991 -11.8991 -11.7487 -11.7487 -7.1429 -7.1429 -7.0881 -7.0881 -6.9139 -6.9139 -6.6022 -6.6022 -3.1491 -3.1491 -3.0354 -3.0354 -2.8441 -2.8441 -2.2338 -2.2338 -1.8275 -1.8275 -1.6889 -1.6889 -0.2498 -0.2498 0.1546 0.1546 2.0257 2.0257 2.0662 2.0662 4.8209 4.8209 4.8763 4.8763 5.0570 5.0570 5.4735 5.4735 5.5581 5.5581 5.9760 5.9760 6.1014 6.1014 6.4921 6.4921 k = 0.0000 0.0000 0.1117 ( 4422 PWs) bands (ev): -19.3278 -19.3278 -19.2759 -19.2759 -11.8960 -11.8960 -11.7519 -11.7519 -7.1533 -7.1533 -7.0953 -7.0953 -6.8946 -6.8946 -6.6011 -6.6011 -3.1508 -3.1508 -3.0451 -3.0451 -2.8267 -2.8267 -2.2424 -2.2424 -1.8296 -1.8296 -1.6985 -1.6985 -0.2343 -0.2343 0.1525 0.1525 2.0280 2.0280 2.0668 2.0668 4.8080 4.8080 4.8670 4.8670 5.0755 5.0755 5.4657 5.4657 5.5595 5.5595 5.9942 5.9942 6.0647 6.0647 6.5007 6.5007 k = 0.0000 0.0000 0.1256 ( 4422 PWs) bands (ev): -19.3266 -19.3266 -19.2772 -19.2772 -11.8926 -11.8926 -11.7554 -11.7554 -7.1628 -7.1628 -7.1029 -7.1029 -6.8753 -6.8753 -6.6004 -6.6004 -3.1526 -3.1526 -3.0547 -3.0547 -2.8083 -2.8083 -2.2523 -2.2523 -1.8317 -1.8317 -1.7087 -1.7087 -0.2174 -0.2174 0.1499 0.1499 2.0304 2.0304 2.0674 2.0674 4.7960 4.7960 4.8570 4.8570 5.0941 5.0941 5.4573 5.4573 5.5615 5.5615 6.0132 6.0132 6.0291 6.0291 6.5060 6.5060 k = 0.0000 0.0000 0.1396 ( 4423 PWs) bands (ev): -19.3252 -19.3252 -19.2786 -19.2786 -11.8888 -11.8888 -11.7593 -11.7593 -7.1712 -7.1712 -7.1110 -7.1110 -6.8560 -6.8560 -6.6002 -6.6002 -3.1543 -3.1543 -3.0641 -3.0641 -2.7891 -2.7891 -2.2637 -2.2637 -1.8335 -1.8335 -1.7192 -1.7192 -0.1994 -0.1994 0.1466 0.1466 2.0330 2.0330 2.0679 2.0679 4.7849 4.7849 4.8465 4.8465 5.1126 5.1126 5.4485 5.4485 5.5640 5.5640 5.9920 5.9920 6.0355 6.0355 6.5081 6.5081 k = 0.0000 0.0000 0.1535 ( 4415 PWs) bands (ev): -19.3237 -19.3237 -19.2801 -19.2801 -11.8847 -11.8847 -11.7635 -11.7635 -7.1787 -7.1787 -7.1192 -7.1192 -6.8369 -6.8369 -6.6004 -6.6004 -3.1558 -3.1558 -3.0733 -3.0733 -2.7689 -2.7689 -2.2767 -2.2767 -1.8351 -1.8351 -1.7299 -1.7299 -0.1804 -0.1804 0.1426 0.1426 2.0358 2.0358 2.0685 2.0685 4.7747 4.7747 4.8356 4.8356 5.1309 5.1309 5.4393 5.4393 5.5671 5.5671 5.9572 5.9572 6.0575 6.0575 6.5069 6.5069 k = 0.0000 0.0000 0.1675 ( 4419 PWs) bands (ev): -19.3221 -19.3221 -19.2817 -19.2817 -11.8802 -11.8802 -11.7681 -11.7681 -7.1852 -7.1852 -7.1275 -7.1275 -6.8181 -6.8181 -6.6014 -6.6014 -3.1572 -3.1572 -3.0822 -3.0822 -2.7479 -2.7479 -2.2911 -2.2911 -1.8364 -1.8364 -1.7405 -1.7405 -0.1608 -0.1608 0.1377 0.1377 2.0386 2.0386 2.0689 2.0689 4.7656 4.7656 4.8245 4.8245 5.1490 5.1490 5.4296 5.4296 5.5710 5.5710 5.9233 5.9233 6.0806 6.0806 6.5026 6.5026 k = 0.0000 0.0000 0.1814 ( 4409 PWs) bands (ev): -19.3204 -19.3204 -19.2834 -19.2834 -11.8755 -11.8755 -11.7729 -11.7729 -7.1906 -7.1906 -7.1359 -7.1359 -6.7996 -6.7996 -6.6031 -6.6031 -3.1583 -3.1583 -3.0908 -3.0908 -2.7261 -2.7261 -2.3071 -2.3071 -1.8373 -1.8373 -1.7509 -1.7509 -0.1407 -0.1407 0.1319 0.1319 2.0415 2.0415 2.0693 2.0693 4.7576 4.7576 4.8135 4.8135 5.1670 5.1670 5.4196 5.4196 5.5756 5.5756 5.8905 5.8905 6.1046 6.1046 6.4954 6.4954 k = 0.0000 0.0000 0.1954 ( 4407 PWs) bands (ev): -19.3186 -19.3186 -19.2853 -19.2853 -11.8705 -11.8705 -11.7779 -11.7779 -7.1950 -7.1950 -7.1441 -7.1441 -6.7815 -6.7815 -6.6056 -6.6056 -3.1591 -3.1591 -3.0991 -3.0991 -2.7035 -2.7035 -2.3245 -2.3245 -1.8377 -1.8377 -1.7610 -1.7610 -0.1203 -0.1203 0.1252 0.1252 2.0444 2.0444 2.0695 2.0695 4.7507 4.7507 4.8026 4.8026 5.1846 5.1846 5.4093 5.4093 5.5811 5.5811 5.8592 5.8592 6.1292 6.1292 6.4854 6.4854 k = 0.0000 0.0000 0.2094 ( 4399 PWs) bands (ev): -19.3167 -19.3167 -19.2872 -19.2872 -11.8653 -11.8653 -11.7832 -11.7832 -7.1983 -7.1983 -7.1521 -7.1521 -6.7639 -6.7639 -6.6091 -6.6091 -3.1596 -3.1596 -3.1070 -3.1070 -2.6802 -2.6802 -2.3434 -2.3434 -1.8376 -1.8376 -1.7706 -1.7706 -0.0998 -0.0998 0.1174 0.1174 2.0473 2.0473 2.0695 2.0695 4.7449 4.7449 4.7921 4.7921 5.2020 5.2020 5.3985 5.3985 5.5875 5.5875 5.8293 5.8293 6.1544 6.1544 6.4729 6.4729 k = 0.0000 0.0000 0.2233 ( 4395 PWs) bands (ev): -19.3148 -19.3148 -19.2892 -19.2892 -11.8599 -11.8599 -11.7887 -11.7887 -7.2007 -7.2007 -7.1597 -7.1597 -6.7470 -6.7470 -6.6135 -6.6135 -3.1596 -3.1596 -3.1145 -3.1145 -2.6563 -2.6563 -2.3637 -2.3637 -1.8370 -1.8370 -1.7797 -1.7797 -0.0794 -0.0794 0.1085 0.1085 2.0501 2.0501 2.0694 2.0694 4.7404 4.7404 4.7821 4.7821 5.2190 5.2190 5.3874 5.3874 5.5950 5.5950 5.8010 5.8010 6.1800 6.1800 6.4581 6.4581 k = 0.0000 0.0000 0.2373 ( 4397 PWs) bands (ev): -19.3128 -19.3128 -19.2912 -19.2912 -11.8543 -11.8543 -11.7944 -11.7944 -7.2020 -7.2020 -7.1670 -7.1670 -6.7307 -6.7307 -6.6189 -6.6189 -3.1591 -3.1591 -3.1215 -3.1215 -2.6318 -2.6318 -2.3851 -2.3851 -1.8358 -1.8358 -1.7882 -1.7882 -0.0594 -0.0594 0.0985 0.0985 2.0528 2.0528 2.0691 2.0691 4.7371 4.7371 4.7728 4.7728 5.2356 5.2356 5.3760 5.3760 5.6036 5.6036 5.7744 5.7744 6.2058 6.2058 6.4412 6.4412 k = 0.0000 0.0000 0.2512 ( 4400 PWs) bands (ev): -19.3107 -19.3107 -19.2933 -19.2933 -11.8485 -11.8485 -11.8003 -11.8003 -7.2024 -7.2024 -7.1738 -7.1738 -6.7152 -6.7152 -6.6254 -6.6254 -3.1581 -3.1581 -3.1280 -3.1280 -2.6069 -2.6069 -2.4076 -2.4076 -1.8340 -1.8340 -1.7960 -1.7960 -0.0397 -0.0397 0.0874 0.0874 2.0554 2.0554 2.0685 2.0685 4.7352 4.7352 4.7643 4.7643 5.2518 5.2518 5.3641 5.3641 5.6136 5.6136 5.7495 5.7495 6.2317 6.2317 6.4224 6.4224 k = 0.0000 0.0000 0.2652 ( 4401 PWs) bands (ev): -19.3086 -19.3086 -19.2954 -19.2954 -11.8426 -11.8426 -11.8062 -11.8062 -7.2018 -7.2018 -7.1800 -7.1800 -6.7006 -6.7006 -6.6330 -6.6330 -3.1565 -3.1565 -3.1339 -3.1339 -2.5816 -2.5816 -2.4311 -2.4311 -1.8315 -1.8315 -1.8031 -1.8031 -0.0207 -0.0207 0.0751 0.0751 2.0578 2.0578 2.0677 2.0677 4.7345 4.7345 4.7566 4.7566 5.2675 5.2675 5.3517 5.3517 5.6248 5.6248 5.7264 5.7264 6.2576 6.2576 6.4020 6.4020 k = 0.0000 0.0000 0.2791 ( 4402 PWs) bands (ev): -19.3064 -19.3064 -19.2976 -19.2976 -11.8366 -11.8366 -11.8122 -11.8122 -7.2002 -7.2002 -7.1855 -7.1855 -6.6868 -6.6868 -6.6416 -6.6416 -3.1543 -3.1543 -3.1392 -3.1392 -2.5562 -2.5562 -2.4553 -2.4553 -1.8285 -1.8285 -1.8095 -1.8095 -0.0024 -0.0024 0.0617 0.0617 2.0601 2.0601 2.0667 2.0667 4.7351 4.7351 4.7500 4.7500 5.2827 5.2827 5.3389 5.3389 5.6376 5.6376 5.7051 5.7051 6.2833 6.2833 6.3802 6.3802 k = 0.0000 0.0000 0.2931 ( 4404 PWs) bands (ev): -19.3042 -19.3042 -19.2998 -19.2998 -11.8306 -11.8306 -11.8183 -11.8183 -7.1978 -7.1978 -7.1904 -7.1904 -6.6740 -6.6740 -6.6514 -6.6514 -3.1515 -3.1515 -3.1439 -3.1439 -2.5307 -2.5307 -2.4800 -2.4800 -1.8247 -1.8247 -1.8153 -1.8153 0.0151 0.0151 0.0472 0.0472 2.0621 2.0621 2.0654 2.0654 4.7370 4.7370 4.7445 4.7445 5.2975 5.2975 5.3256 5.3256 5.6520 5.6520 5.6857 5.6857 6.3086 6.3086 6.3572 6.3572 k = 0.0000 0.0000 0.3070 ( 4402 PWs) bands (ev): -19.3020 -19.3020 -19.3020 -19.3020 -11.8244 -11.8244 -11.8244 -11.8244 -7.1945 -7.1945 -7.1945 -7.1945 -6.6621 -6.6621 -6.6621 -6.6621 -3.1480 -3.1480 -3.1480 -3.1480 -2.5052 -2.5052 -2.5052 -2.5052 -1.8204 -1.8204 -1.8204 -1.8204 0.0317 0.0317 0.0317 0.0317 2.0638 2.0638 2.0638 2.0638 4.7401 4.7401 4.7401 4.7401 5.3118 5.3118 5.3118 5.3118 5.6679 5.6679 5.6679 5.6679 6.3333 6.3333 6.3333 6.3333 k = 0.0000 0.0000 0.3070 ( 4402 PWs) bands (ev): -19.3020 -19.3020 -19.3020 -19.3020 -11.8244 -11.8244 -11.8244 -11.8244 -7.1945 -7.1945 -7.1945 -7.1945 -6.6621 -6.6621 -6.6621 -6.6621 -3.1480 -3.1480 -3.1480 -3.1480 -2.5052 -2.5052 -2.5052 -2.5052 -1.8204 -1.8204 -1.8204 -1.8204 0.0317 0.0317 0.0317 0.0317 2.0638 2.0638 2.0638 2.0638 4.7401 4.7401 4.7401 4.7401 5.3118 5.3118 5.3118 5.3118 5.6679 5.6679 5.6679 5.6679 6.3333 6.3333 6.3333 6.3333 k = 0.0000 0.0141 0.3070 ( 4408 PWs) bands (ev): -19.3020 -19.3020 -19.3019 -19.3019 -11.8288 -11.8288 -11.8201 -11.8201 -7.1964 -7.1964 -7.1921 -7.1921 -6.6688 -6.6688 -6.6556 -6.6556 -3.1602 -3.1602 -3.1356 -3.1356 -2.5145 -2.5145 -2.4974 -2.4974 -1.8326 -1.8326 -1.8090 -1.8090 0.0251 0.0251 0.0376 0.0376 2.0520 2.0520 2.0774 2.0774 4.7382 4.7382 4.7401 4.7401 5.2894 5.2894 5.3335 5.3335 5.6528 5.6528 5.6841 5.6841 6.3130 6.3130 6.3531 6.3531 k = 0.0000 0.0282 0.3070 ( 4409 PWs) bands (ev): -19.3020 -19.3020 -19.3017 -19.3017 -11.8333 -11.8333 -11.8159 -11.8159 -7.1977 -7.1977 -7.1892 -7.1892 -6.6757 -6.6757 -6.6492 -6.6492 -3.1721 -3.1721 -3.1229 -3.1229 -2.5253 -2.5253 -2.4909 -2.4909 -1.8455 -1.8455 -1.7985 -1.7985 0.0180 0.0180 0.0431 0.0431 2.0418 2.0418 2.0926 2.0926 4.7344 4.7344 4.7382 4.7382 5.2666 5.2666 5.3545 5.3545 5.6387 5.6387 5.7013 5.7013 6.2924 6.2924 6.3725 6.3725 k = 0.0000 0.0422 0.3070 ( 4406 PWs) bands (ev): -19.3018 -19.3018 -19.3014 -19.3014 -11.8378 -11.8378 -11.8118 -11.8118 -7.1985 -7.1985 -7.1857 -7.1857 -6.6826 -6.6826 -6.6430 -6.6430 -3.1836 -3.1836 -3.1101 -3.1101 -2.5375 -2.5375 -2.4859 -2.4859 -1.8590 -1.8590 -1.7890 -1.7890 0.0103 0.0103 0.0481 0.0481 2.0333 2.0333 2.1093 2.1093 4.7288 4.7288 4.7344 4.7344 5.2435 5.2435 5.3743 5.3743 5.6254 5.6254 5.7198 5.7198 6.2715 6.2715 6.3913 6.3913 k = 0.0000 0.0563 0.3070 ( 4402 PWs) bands (ev): -19.3016 -19.3016 -19.3010 -19.3010 -11.8423 -11.8423 -11.8079 -11.8079 -7.1988 -7.1988 -7.1817 -7.1817 -6.6896 -6.6896 -6.6371 -6.6371 -3.1948 -3.1948 -3.0972 -3.0972 -2.5511 -2.5511 -2.4823 -2.4823 -1.8729 -1.8729 -1.7805 -1.7805 0.0020 0.0020 0.0526 0.0526 2.0266 2.0266 2.1275 2.1275 4.7215 4.7215 4.7288 4.7288 5.2204 5.2204 5.3928 5.3928 5.6129 5.6129 5.7396 5.7396 6.2503 6.2503 6.4094 6.4094 k = 0.0000 0.0704 0.3070 ( 4403 PWs) bands (ev): -19.3012 -19.3012 -19.3005 -19.3005 -11.8468 -11.8468 -11.8040 -11.8040 -7.1986 -7.1986 -7.1772 -7.1772 -6.6966 -6.6966 -6.6313 -6.6313 -3.2055 -3.2055 -3.0843 -3.0843 -2.5662 -2.5662 -2.4802 -2.4802 -1.8872 -1.8872 -1.7730 -1.7730 -0.0069 -0.0069 0.0567 0.0567 2.0215 2.0215 2.1471 2.1471 4.7125 4.7125 4.7214 4.7214 5.1974 5.1974 5.4099 5.4099 5.6010 5.6010 5.7608 5.7608 6.2289 6.2289 6.4269 6.4269 k = 0.0000 0.0845 0.3070 ( 4407 PWs) bands (ev): -19.3008 -19.3008 -19.3000 -19.3000 -11.8514 -11.8514 -11.8003 -11.8003 -7.1979 -7.1979 -7.1722 -7.1722 -6.7036 -6.7036 -6.6259 -6.6259 -3.2159 -3.2159 -3.0714 -3.0714 -2.5826 -2.5826 -2.4794 -2.4794 -1.9017 -1.9017 -1.7665 -1.7665 -0.0164 -0.0164 0.0604 0.0604 2.0181 2.0181 2.1679 2.1679 4.7020 4.7020 4.7123 4.7123 5.1747 5.1747 5.4256 5.4256 5.5898 5.5898 5.7833 5.7833 6.2073 6.2073 6.4434 6.4434 k = 0.0000 0.0985 0.3070 ( 4406 PWs) bands (ev): -19.3003 -19.3003 -19.2993 -19.2993 -11.8559 -11.8559 -11.7968 -11.7968 -7.1967 -7.1967 -7.1667 -7.1667 -6.7106 -6.7106 -6.6206 -6.6206 -3.2257 -3.2257 -3.0586 -3.0586 -2.6004 -2.6004 -2.4800 -2.4800 -1.9161 -1.9161 -1.7611 -1.7611 -0.0265 -0.0265 0.0637 0.0637 2.0162 2.0162 2.1898 2.1898 4.6901 4.6901 4.7017 4.7017 5.1525 5.1525 5.4396 5.4396 5.5790 5.5790 5.8073 5.8073 6.1856 6.1856 6.4590 6.4590 k = 0.0000 0.1126 0.3070 ( 4400 PWs) bands (ev): -19.2996 -19.2996 -19.2986 -19.2986 -11.8604 -11.8604 -11.7934 -11.7934 -7.1951 -7.1951 -7.1608 -7.1608 -6.7175 -6.7175 -6.6157 -6.6157 -3.2351 -3.2351 -3.0460 -3.0460 -2.6194 -2.6194 -2.4819 -2.4819 -1.9303 -1.9303 -1.7568 -1.7568 -0.0372 -0.0372 0.0666 0.0666 2.0158 2.0158 2.2128 2.2128 4.6769 4.6769 4.6897 4.6897 5.1310 5.1310 5.4518 5.4518 5.5688 5.5688 5.8326 5.8326 6.1638 6.1638 6.4734 6.4734 k = 0.0000 0.1267 0.3070 ( 4403 PWs) bands (ev): -19.2989 -19.2989 -19.2979 -19.2979 -11.8649 -11.8649 -11.7902 -11.7902 -7.1930 -7.1930 -7.1544 -7.1544 -6.7243 -6.7243 -6.6111 -6.6111 -3.2440 -3.2440 -3.0336 -3.0336 -2.6397 -2.6397 -2.4853 -2.4853 -1.9441 -1.9441 -1.7534 -1.7534 -0.0484 -0.0484 0.0692 0.0692 2.0167 2.0167 2.2365 2.2365 4.6626 4.6626 4.6764 4.6764 5.1103 5.1103 5.4624 5.4624 5.5590 5.5590 5.8593 5.8593 6.1419 6.1419 6.4865 6.4865 k = 0.0000 0.1408 0.3070 ( 4401 PWs) bands (ev): -19.2982 -19.2982 -19.2971 -19.2971 -11.8693 -11.8693 -11.7872 -11.7872 -7.1906 -7.1906 -7.1476 -7.1476 -6.7310 -6.7310 -6.6067 -6.6067 -3.2524 -3.2524 -3.0214 -3.0214 -2.6611 -2.6611 -2.4900 -2.4900 -1.9573 -1.9573 -1.7511 -1.7511 -0.0601 -0.0601 0.0714 0.0714 2.0189 2.0189 2.2610 2.2610 4.6473 4.6473 4.6619 4.6619 5.0906 5.0906 5.4713 5.4713 5.5495 5.5495 5.8871 5.8871 6.1201 6.1201 6.4981 6.4981 k = 0.0000 0.1548 0.3070 ( 4407 PWs) bands (ev): -19.2973 -19.2973 -19.2962 -19.2962 -11.8737 -11.8737 -11.7843 -11.7843 -7.1877 -7.1877 -7.1405 -7.1405 -6.7375 -6.7375 -6.6027 -6.6027 -3.2603 -3.2603 -3.0096 -3.0096 -2.6836 -2.6836 -2.4961 -2.4961 -1.9697 -1.9697 -1.7496 -1.7496 -0.0722 -0.0722 0.0732 0.0732 2.0223 2.0223 2.2859 2.2859 4.6312 4.6312 4.6464 4.6464 5.0719 5.0719 5.4786 5.4786 5.5403 5.5403 5.9160 5.9160 6.0984 6.0984 6.5080 6.5080 k = 0.0000 0.1689 0.3070 ( 4399 PWs) bands (ev): -19.2963 -19.2963 -19.2953 -19.2953 -11.8779 -11.8779 -11.7817 -11.7817 -7.1846 -7.1846 -7.1330 -7.1330 -6.7437 -6.7437 -6.5989 -6.5989 -3.2676 -3.2676 -2.9982 -2.9982 -2.7071 -2.7071 -2.5035 -2.5035 -1.9811 -1.9811 -1.7491 -1.7491 -0.0847 -0.0847 0.0747 0.0747 2.0267 2.0267 2.3111 2.3111 4.6143 4.6143 4.6301 4.6301 5.0544 5.0544 5.4843 5.4843 5.5315 5.5315 5.9458 5.9458 6.0768 6.0768 6.5162 6.5162 k = 0.0000 0.1830 0.3070 ( 4401 PWs) bands (ev): -19.2953 -19.2953 -19.2944 -19.2944 -11.8821 -11.8821 -11.7793 -11.7793 -7.1811 -7.1811 -7.1253 -7.1253 -6.7496 -6.7496 -6.5955 -6.5955 -3.2745 -3.2745 -2.9872 -2.9872 -2.7314 -2.7314 -2.5122 -2.5122 -1.9915 -1.9915 -1.7493 -1.7493 -0.0975 -0.0975 0.0758 0.0758 2.0321 2.0321 2.3364 2.3364 4.5970 4.5970 4.6131 4.6131 5.0381 5.0381 5.4885 5.4885 5.5231 5.5231 5.9764 5.9764 6.0556 6.0556 6.5223 6.5223 k = 0.0000 0.1971 0.3070 ( 4395 PWs) bands (ev): -19.2943 -19.2943 -19.2934 -19.2934 -11.8861 -11.8861 -11.7771 -11.7771 -7.1774 -7.1774 -7.1174 -7.1174 -6.7552 -6.7552 -6.5925 -6.5925 -3.2810 -3.2810 -2.9766 -2.9766 -2.7565 -2.7565 -2.5222 -2.5222 -2.0006 -2.0006 -1.7504 -1.7504 -0.1104 -0.1104 0.0767 0.0767 2.0382 2.0382 2.3618 2.3618 4.5792 4.5792 4.5955 4.5955 5.0233 5.0233 5.4911 5.4911 5.5151 5.5151 6.0076 6.0076 6.0347 6.0347 6.5263 6.5263 k = 0.0000 0.2111 0.3070 ( 4410 PWs) bands (ev): -19.2932 -19.2932 -19.2925 -19.2925 -11.8899 -11.8899 -11.7751 -11.7751 -7.1734 -7.1734 -7.1093 -7.1093 -6.7603 -6.7603 -6.5897 -6.5897 -3.2869 -3.2869 -2.9666 -2.9666 -2.7822 -2.7822 -2.5335 -2.5335 -2.0084 -2.0084 -1.7521 -1.7521 -0.1235 -0.1235 0.0771 0.0771 2.0450 2.0450 2.3869 2.3869 4.5611 4.5611 4.5775 4.5775 5.0098 5.0098 5.4917 5.4917 5.5080 5.5080 6.0140 6.0140 6.0394 6.0394 6.5280 6.5280 k = 0.0000 0.2252 0.3070 ( 4414 PWs) bands (ev): -19.2920 -19.2920 -19.2915 -19.2915 -11.8937 -11.8937 -11.7734 -11.7734 -7.1692 -7.1692 -7.1012 -7.1012 -6.7650 -6.7650 -6.5873 -6.5873 -3.2924 -3.2924 -2.9571 -2.9571 -2.8085 -2.8085 -2.5459 -2.5459 -2.0148 -2.0148 -1.7546 -1.7546 -0.1366 -0.1366 0.0773 0.0773 2.0523 2.0523 2.4116 2.4116 4.5429 4.5429 4.5592 4.5592 4.9979 4.9979 5.4894 5.4894 5.5029 5.5029 5.9941 5.9941 6.0712 6.0712 6.5274 6.5274 k = 0.0000 0.2393 0.3070 ( 4416 PWs) bands (ev): -19.2908 -19.2908 -19.2905 -19.2905 -11.8972 -11.8972 -11.7718 -11.7718 -7.1649 -7.1649 -7.0931 -7.0931 -6.7692 -6.7692 -6.5852 -6.5852 -3.2975 -3.2975 -2.9482 -2.9482 -2.8351 -2.8351 -2.5593 -2.5593 -2.0197 -2.0197 -1.7575 -1.7575 -0.1495 -0.1495 0.0771 0.0771 2.0600 2.0600 2.4359 2.4359 4.5246 4.5246 4.5408 4.5408 4.9875 4.9875 5.4840 5.4840 5.5000 5.5000 5.9748 5.9748 6.1031 6.1031 6.5244 6.5244 k = 0.0000 0.2534 0.3070 ( 4408 PWs) bands (ev): -19.2895 -19.2895 -19.2895 -19.2895 -11.9006 -11.9006 -11.7705 -11.7705 -7.1605 -7.1605 -7.0850 -7.0850 -6.7727 -6.7727 -6.5834 -6.5834 -3.3021 -3.3021 -2.9398 -2.9398 -2.8619 -2.8619 -2.5737 -2.5737 -2.0232 -2.0232 -1.7610 -1.7610 -0.1622 -0.1622 0.0767 0.0767 2.0680 2.0680 2.4594 2.4594 4.5063 4.5063 4.5224 4.5224 4.9787 4.9787 5.4769 5.4769 5.4981 5.4981 5.9562 5.9562 6.1349 6.1349 6.5190 6.5190 k = 0.0000 0.2674 0.3070 ( 4410 PWs) bands (ev): -19.2885 -19.2885 -19.2882 -19.2882 -11.9037 -11.9037 -11.7694 -11.7694 -7.1560 -7.1560 -7.0772 -7.0772 -6.7756 -6.7756 -6.5819 -6.5819 -3.3064 -3.3064 -2.9319 -2.9319 -2.8889 -2.8889 -2.5888 -2.5888 -2.0253 -2.0253 -1.7649 -1.7649 -0.1745 -0.1745 0.0759 0.0759 2.0762 2.0762 2.4822 2.4822 4.4882 4.4882 4.5042 4.5042 4.9713 4.9713 5.4693 5.4693 5.4961 5.4961 5.9385 5.9385 6.1664 6.1664 6.5112 6.5112 k = 0.0000 0.2815 0.3070 ( 4418 PWs) bands (ev): -19.2876 -19.2876 -19.2869 -19.2869 -11.9067 -11.9067 -11.7686 -11.7686 -7.1514 -7.1514 -7.0696 -7.0696 -6.7777 -6.7777 -6.5807 -6.5807 -3.3103 -3.3103 -2.9248 -2.9248 -2.9157 -2.9157 -2.6045 -2.6045 -2.0261 -2.0261 -1.7693 -1.7693 -0.1864 -0.1864 0.0749 0.0749 2.0845 2.0845 2.5040 2.5040 4.4704 4.4704 4.4862 4.4862 4.9655 4.9655 5.4615 5.4615 5.4937 5.4937 5.9217 5.9217 6.1972 6.1972 6.5011 6.5011 k = 0.0000 0.2956 0.3070 ( 4407 PWs) bands (ev): -19.2867 -19.2867 -19.2856 -19.2856 -11.9094 -11.9094 -11.7680 -11.7680 -7.1469 -7.1469 -7.0624 -7.0624 -6.7790 -6.7790 -6.5799 -6.5799 -3.3138 -3.3138 -2.9428 -2.9428 -2.9179 -2.9179 -2.6207 -2.6207 -2.0256 -2.0256 -1.7738 -1.7738 -0.1977 -0.1977 0.0736 0.0736 2.0929 2.0929 2.5248 2.5248 4.4529 4.4529 4.4685 4.4685 4.9612 4.9612 5.4536 5.4536 5.4910 5.4910 5.9059 5.9059 6.2271 6.2271 6.4889 6.4889 k = 0.0000 0.3097 0.3070 ( 4409 PWs) bands (ev): -19.2858 -19.2858 -19.2842 -19.2842 -11.9119 -11.9119 -11.7676 -11.7676 -7.1425 -7.1425 -7.0556 -7.0556 -6.7795 -6.7795 -6.5793 -6.5793 -3.3170 -3.3170 -2.9693 -2.9693 -2.9118 -2.9118 -2.6370 -2.6370 -2.0240 -2.0240 -1.7787 -1.7787 -0.2084 -0.2084 0.0720 0.0720 2.1012 2.1012 2.5444 2.5444 4.4358 4.4358 4.4513 4.4513 4.9582 4.9582 5.4457 5.4457 5.4877 5.4877 5.8913 5.8913 6.2558 6.2558 6.4749 6.4749 k = 0.0000 0.3237 0.3070 ( 4407 PWs) bands (ev): -19.2850 -19.2850 -19.2829 -19.2829 -11.9141 -11.9141 -11.7675 -11.7675 -7.1382 -7.1382 -7.0494 -7.0494 -6.7790 -6.7790 -6.5790 -6.5790 -3.3199 -3.3199 -2.9954 -2.9954 -2.9064 -2.9064 -2.6534 -2.6534 -2.0214 -2.0214 -1.7837 -1.7837 -0.2182 -0.2182 0.0702 0.0702 2.1093 2.1093 2.5629 2.5629 4.4193 4.4193 4.4348 4.4348 4.9566 4.9566 5.4377 5.4377 5.4841 5.4841 5.8779 5.8779 6.2826 6.2826 6.4597 6.4597 k = 0.0000 0.3378 0.3070 ( 4415 PWs) bands (ev): -19.2842 -19.2842 -19.2815 -19.2815 -11.9160 -11.9160 -11.7676 -11.7676 -7.1340 -7.1340 -7.0438 -7.0438 -6.7776 -6.7776 -6.5790 -6.5790 -3.3226 -3.3226 -3.0210 -3.0210 -2.9016 -2.9016 -2.6696 -2.6696 -2.0178 -2.0178 -1.7887 -1.7887 -0.2272 -0.2272 0.0682 0.0682 2.1173 2.1173 2.5800 2.5800 4.4034 4.4034 4.4188 4.4188 4.9562 4.9562 5.4298 5.4298 5.4802 5.4802 5.8659 5.8659 6.3062 6.3062 6.4445 6.4445 k = 0.0000 0.3519 0.3070 ( 4413 PWs) bands (ev): -19.2835 -19.2835 -19.2802 -19.2802 -11.9177 -11.9177 -11.7679 -11.7679 -7.1301 -7.1301 -7.0389 -7.0389 -6.7752 -6.7752 -6.5793 -6.5793 -3.3249 -3.3249 -3.0460 -3.0460 -2.8976 -2.8976 -2.6853 -2.6853 -2.0134 -2.0134 -1.7938 -1.7938 -0.2353 -0.2353 0.0660 0.0660 2.1250 2.1250 2.5958 2.5958 4.3881 4.3881 4.4037 4.4037 4.9569 4.9569 5.4220 5.4220 5.4760 5.4760 5.8552 5.8552 6.3243 6.3243 6.4318 6.4318 k = 0.0000 0.3660 0.3070 ( 4420 PWs) bands (ev): -19.2829 -19.2829 -19.2789 -19.2789 -11.9191 -11.9191 -11.7684 -11.7684 -7.1264 -7.1264 -7.0346 -7.0346 -6.7718 -6.7718 -6.5798 -6.5798 -3.3270 -3.3270 -3.0702 -3.0702 -2.8945 -2.8945 -2.7002 -2.7002 -2.0083 -2.0083 -1.7989 -1.7989 -0.2423 -0.2423 0.0636 0.0636 2.1324 2.1324 2.6103 2.6103 4.3735 4.3735 4.3893 4.3893 4.9586 4.9586 5.4142 5.4142 5.4717 5.4717 5.8460 5.8460 6.3320 6.3320 6.4266 6.4266 k = 0.0000 0.3800 0.3070 ( 4418 PWs) bands (ev): -19.2823 -19.2823 -19.2776 -19.2776 -11.9202 -11.9202 -11.7692 -11.7692 -7.1229 -7.1229 -7.0311 -7.0311 -6.7676 -6.7676 -6.5806 -6.5806 -3.3288 -3.3288 -3.0936 -3.0936 -2.8925 -2.8925 -2.7139 -2.7139 -2.0026 -2.0026 -1.8039 -1.8039 -0.2481 -0.2481 0.0611 0.0611 2.1395 2.1395 2.6233 2.6233 4.3598 4.3598 4.3759 4.3759 4.9612 4.9612 5.4065 5.4065 5.4671 5.4671 5.8384 5.8384 6.3258 6.3258 6.4323 6.4323 k = 0.0000 0.3941 0.3070 ( 4421 PWs) bands (ev): -19.2818 -19.2818 -19.2764 -19.2764 -11.9210 -11.9210 -11.7701 -11.7701 -7.1198 -7.1198 -7.0282 -7.0282 -6.7624 -6.7624 -6.5816 -6.5816 -3.3304 -3.3304 -3.1160 -3.1160 -2.8918 -2.8918 -2.7260 -2.7260 -1.9964 -1.9964 -1.8087 -1.8087 -0.2528 -0.2528 0.0584 0.0584 2.1462 2.1462 2.6349 2.6349 4.3470 4.3470 4.3635 4.3635 4.9645 4.9645 5.3989 5.3989 5.4625 5.4625 5.8324 5.8324 6.3089 6.3089 6.4459 6.4459 k = 0.0000 0.4082 0.3070 ( 4417 PWs) bands (ev): -19.2814 -19.2814 -19.2751 -19.2751 -11.9215 -11.9215 -11.7713 -11.7713 -7.1171 -7.1171 -7.0260 -7.0260 -6.7566 -6.7566 -6.5829 -6.5829 -3.3317 -3.3317 -3.1373 -3.1373 -2.8928 -2.8928 -2.7361 -2.7361 -1.9898 -1.9898 -1.8133 -1.8133 -0.2562 -0.2562 0.0555 0.0555 2.1525 2.1525 2.6451 2.6451 4.3351 4.3351 4.3521 4.3521 4.9685 4.9685 5.3915 5.3915 5.4578 5.4578 5.8280 5.8280 6.2863 6.2863 6.4625 6.4625 k = 0.0000 0.4223 0.3070 ( 4421 PWs) bands (ev): -19.2812 -19.2812 -19.2740 -19.2740 -11.9217 -11.9217 -11.7726 -11.7726 -7.1147 -7.1147 -7.0244 -7.0244 -6.7500 -6.7500 -6.5844 -6.5844 -3.3326 -3.3326 -3.1576 -3.1576 -2.8957 -2.8957 -2.7438 -2.7438 -1.9829 -1.9829 -1.8177 -1.8177 -0.2584 -0.2584 0.0526 0.0526 2.1584 2.1584 2.6538 2.6538 4.3242 4.3242 4.3419 4.3419 4.9729 4.9729 5.3843 5.3843 5.4531 5.4531 5.8253 5.8253 6.2608 6.2608 6.4794 6.4794 k = 0.0000 0.4363 0.3070 ( 4427 PWs) bands (ev): -19.2810 -19.2810 -19.2728 -19.2728 -11.9216 -11.9216 -11.7742 -11.7742 -7.1128 -7.1128 -7.0234 -7.0234 -6.7429 -6.7429 -6.5861 -6.5861 -3.3333 -3.3333 -3.1767 -3.1767 -2.9006 -2.9006 -2.7489 -2.7489 -1.9758 -1.9758 -1.8218 -1.8218 -0.2593 -0.2593 0.0495 0.0495 2.1638 2.1638 2.6611 2.6611 4.3143 4.3143 4.3328 4.3328 4.9777 4.9777 5.3773 5.3773 5.4484 5.4484 5.8243 5.8243 6.2335 6.2335 6.4956 6.4956 k = 0.0000 0.4504 0.3070 ( 4429 PWs) bands (ev): -19.2809 -19.2809 -19.2718 -19.2718 -11.9211 -11.9211 -11.7759 -11.7759 -7.1113 -7.1113 -7.0229 -7.0229 -6.7353 -6.7353 -6.5880 -6.5880 -3.3336 -3.3336 -3.1945 -3.1945 -2.9074 -2.9074 -2.7513 -2.7513 -1.9685 -1.9685 -1.8255 -1.8255 -0.2588 -0.2588 0.0463 0.0463 2.1688 2.1688 2.6670 2.6670 4.3056 4.3056 4.3250 4.3250 4.9827 4.9827 5.3707 5.3707 5.4438 5.4438 5.8250 5.8250 6.2052 6.2052 6.5106 6.5106 k = 0.0000 0.4645 0.3070 ( 4427 PWs) bands (ev): -19.2809 -19.2809 -19.2708 -19.2708 -11.9203 -11.9203 -11.7778 -11.7778 -7.1102 -7.1102 -7.0228 -7.0228 -6.7274 -6.7274 -6.5902 -6.5902 -3.3335 -3.3335 -3.2110 -3.2110 -2.9159 -2.9159 -2.7511 -2.7511 -1.9610 -1.9610 -1.8290 -1.8290 -0.2571 -0.2571 0.0430 0.0430 2.1733 2.1733 2.6714 2.6714 4.2980 4.2980 4.3184 4.3184 4.9878 4.9878 5.3644 5.3644 5.4393 5.4393 5.8275 5.8275 6.1763 6.1763 6.5239 6.5239 k = 0.0000 0.4786 0.3070 ( 4428 PWs) bands (ev): -19.2810 -19.2810 -19.2698 -19.2698 -11.9192 -11.9192 -11.7799 -11.7799 -7.1095 -7.1095 -7.0231 -7.0231 -6.7193 -6.7193 -6.5926 -6.5926 -3.3330 -3.3330 -3.2262 -3.2262 -2.9257 -2.9257 -2.7486 -2.7486 -1.9535 -1.9535 -1.8321 -1.8321 -0.2540 -0.2540 0.0396 0.0396 2.1774 2.1774 2.6745 2.6745 4.2915 4.2915 4.3132 4.3132 4.9929 4.9929 5.3586 5.3586 5.4349 5.4349 5.8317 5.8317 6.1471 6.1471 6.5355 6.5355 k = 0.0000 0.4927 0.3070 ( 4422 PWs) bands (ev): -19.2813 -19.2813 -19.2689 -19.2689 -11.9178 -11.9178 -11.7821 -11.7821 -7.1094 -7.1094 -7.0237 -7.0237 -6.7110 -6.7110 -6.5953 -6.5953 -3.3321 -3.3321 -3.2400 -3.2400 -2.9364 -2.9364 -2.7443 -2.7443 -1.9459 -1.9459 -1.8348 -1.8348 -0.2496 -0.2496 0.0362 0.0362 2.1809 2.1809 2.6762 2.6762 4.2863 4.2863 4.3094 4.3094 4.9978 4.9978 5.3535 5.3535 5.4307 5.4307 5.8376 5.8376 6.1179 6.1179 6.5452 6.5452 k = 0.0000 0.4927 0.3070 ( 4422 PWs) bands (ev): -19.2813 -19.2813 -19.2689 -19.2689 -11.9178 -11.9178 -11.7821 -11.7821 -7.1094 -7.1094 -7.0237 -7.0237 -6.7110 -6.7110 -6.5953 -6.5953 -3.3321 -3.3321 -3.2400 -3.2400 -2.9364 -2.9364 -2.7443 -2.7443 -1.9459 -1.9459 -1.8348 -1.8348 -0.2496 -0.2496 0.0362 0.0362 2.1809 2.1809 2.6762 2.6762 4.2863 4.2863 4.3094 4.3094 4.9978 4.9978 5.3535 5.3535 5.4307 5.4307 5.8376 5.8376 6.1179 6.1179 6.5452 6.5452 k = 0.0000 0.4956 0.2934 ( 4411 PWs) bands (ev): -19.2808 -19.2808 -19.2693 -19.2693 -11.9152 -11.9152 -11.7848 -11.7848 -7.1074 -7.1074 -7.0264 -7.0264 -6.7087 -6.7087 -6.5965 -6.5965 -3.3229 -3.3229 -3.2284 -3.2284 -2.9549 -2.9549 -2.7456 -2.7456 -1.9511 -1.9511 -1.8391 -1.8391 -0.2414 -0.2414 0.0336 0.0336 2.1973 2.1973 2.6707 2.6707 4.2639 4.2639 4.2965 4.2965 5.0271 5.0271 5.3549 5.3549 5.4310 5.4310 5.8574 5.8574 6.0661 6.0661 6.5536 6.5536 k = 0.0000 0.4986 0.2797 ( 4411 PWs) bands (ev): -19.2803 -19.2803 -19.2697 -19.2697 -11.9122 -11.9122 -11.7881 -11.7881 -7.1054 -7.1054 -7.0295 -7.0295 -6.7057 -6.7057 -6.5981 -6.5981 -3.3139 -3.3139 -3.2149 -3.2149 -2.9740 -2.9740 -2.7489 -2.7489 -1.9554 -1.9554 -1.8440 -1.8440 -0.2319 -0.2319 0.0304 0.0304 2.2151 2.2151 2.6640 2.6640 4.2426 4.2426 4.2831 4.2831 5.0565 5.0565 5.3568 5.3568 5.4306 5.4306 5.8800 5.8800 6.0137 6.0137 6.5571 6.5571 k = 0.0000 0.5015 0.2661 ( 4411 PWs) bands (ev): -19.2798 -19.2798 -19.2701 -19.2701 -11.9087 -11.9087 -11.7917 -11.7917 -7.1034 -7.1034 -7.0330 -7.0330 -6.7020 -6.7020 -6.6000 -6.6000 -3.3049 -3.3049 -3.1994 -3.1994 -2.9936 -2.9936 -2.7544 -2.7544 -1.9587 -1.9587 -1.8492 -1.8492 -0.2211 -0.2211 0.0264 0.0264 2.2342 2.2342 2.6560 2.6560 4.2229 4.2229 4.2693 4.2693 5.0857 5.0857 5.3594 5.3594 5.4296 5.4296 5.9051 5.9051 5.9614 5.9614 6.5557 6.5557 k = 0.0000 0.5045 0.2524 ( 4412 PWs) bands (ev): -19.2793 -19.2793 -19.2705 -19.2705 -11.9049 -11.9049 -11.7958 -11.7958 -7.1013 -7.1013 -7.0367 -7.0367 -6.6978 -6.6978 -6.6022 -6.6022 -3.2961 -3.2961 -3.1821 -3.1821 -3.0133 -3.0133 -2.7623 -2.7623 -1.9608 -1.9608 -1.8548 -1.8548 -0.2093 -0.2093 0.0218 0.0218 2.2544 2.2544 2.6466 2.6466 4.2049 4.2049 4.2553 4.2553 5.1144 5.1144 5.3630 5.3630 5.4277 5.4277 5.9094 5.9094 5.9330 5.9330 6.5495 6.5495 k = 0.0000 0.5075 0.2387 ( 4410 PWs) bands (ev): -19.2788 -19.2788 -19.2709 -19.2709 -11.9007 -11.9007 -11.8003 -11.8003 -7.0992 -7.0992 -7.0405 -7.0405 -6.6930 -6.6930 -6.6048 -6.6048 -3.2872 -3.2872 -3.1631 -3.1631 -3.0329 -3.0329 -2.7725 -2.7725 -1.9617 -1.9617 -1.8608 -1.8608 -0.1966 -0.1966 0.0164 0.0164 2.2755 2.2755 2.6359 2.6359 4.1888 4.1888 4.2413 4.2413 5.1425 5.1425 5.3677 5.3677 5.4248 5.4248 5.8588 5.8588 5.9626 5.9626 6.5386 6.5386 k = 0.0000 0.5104 0.2251 ( 4404 PWs) bands (ev): -19.2783 -19.2783 -19.2713 -19.2713 -11.8961 -11.8961 -11.8050 -11.8050 -7.0969 -7.0969 -7.0445 -7.0445 -6.6879 -6.6879 -6.6077 -6.6077 -3.2781 -3.2781 -3.1427 -3.1427 -3.0523 -3.0523 -2.7851 -2.7851 -1.9614 -1.9614 -1.8671 -1.8671 -0.1831 -0.1831 0.0102 0.0102 2.2975 2.2975 2.6238 2.6238 4.1749 4.1749 4.2274 4.2274 5.1696 5.1696 5.3738 5.3738 5.4210 5.4210 5.8096 5.8096 5.9943 5.9943 6.5233 6.5233 k = 0.0000 0.5134 0.2114 ( 4404 PWs) bands (ev): -19.2778 -19.2778 -19.2718 -19.2718 -11.8912 -11.8912 -11.8101 -11.8101 -7.0946 -7.0946 -7.0485 -7.0485 -6.6824 -6.6824 -6.6109 -6.6109 -3.2688 -3.2688 -3.1209 -3.1209 -3.0713 -3.0713 -2.7999 -2.7999 -1.9599 -1.9599 -1.8737 -1.8737 -0.1691 -0.1691 0.0031 0.0031 2.3200 2.3200 2.6103 2.6103 4.1633 4.1633 4.2139 4.2139 5.1958 5.1958 5.3815 5.3815 5.4160 5.4160 5.7622 5.7622 6.0278 6.0278 6.5039 6.5039 k = 0.0000 0.5163 0.1977 ( 4405 PWs) bands (ev): -19.2774 -19.2774 -19.2722 -19.2722 -11.8860 -11.8860 -11.8155 -11.8155 -7.0922 -7.0922 -7.0526 -7.0526 -6.6768 -6.6768 -6.6145 -6.6145 -3.2591 -3.2591 -3.0984 -3.0984 -3.0896 -3.0896 -2.8169 -2.8169 -1.9573 -1.9573 -1.8807 -1.8807 -0.1547 -0.1547 -0.0048 -0.0048 2.3430 2.3430 2.5955 2.5955 4.1540 4.1540 4.2010 4.2010 5.2207 5.2207 5.3909 5.3909 5.4101 5.4101 5.7170 5.7170 6.0628 6.0628 6.4808 6.4808 k = 0.0000 0.5193 0.1841 ( 4405 PWs) bands (ev): -19.2769 -19.2769 -19.2726 -19.2726 -11.8806 -11.8806 -11.8211 -11.8211 -7.0897 -7.0897 -7.0566 -7.0566 -6.6710 -6.6710 -6.6184 -6.6184 -3.2489 -3.2489 -3.1082 -3.1082 -3.0741 -3.0741 -2.8357 -2.8357 -1.9536 -1.9536 -1.8878 -1.8878 -0.1401 -0.1401 -0.0135 -0.0135 2.3663 2.3663 2.5793 2.5793 4.1470 4.1470 4.1888 4.1888 5.2444 5.2444 5.3990 5.3990 5.4064 5.4064 5.6742 5.6742 6.0990 6.0990 6.4544 6.4544 k = 0.0000 0.5223 0.1704 ( 4405 PWs) bands (ev): -19.2765 -19.2765 -19.2730 -19.2730 -11.8750 -11.8750 -11.8268 -11.8268 -7.0870 -7.0870 -7.0605 -7.0605 -6.6651 -6.6651 -6.6226 -6.6226 -3.2382 -3.2382 -3.1255 -3.1255 -3.0498 -3.0498 -2.8561 -2.8561 -1.9491 -1.9491 -1.8951 -1.8951 -0.1255 -0.1255 -0.0232 -0.0232 2.3898 2.3898 2.5618 2.5618 4.1423 4.1423 4.1775 4.1775 5.2669 5.2669 5.3923 5.3923 5.4183 5.4183 5.6340 5.6340 6.1362 6.1362 6.4251 6.4251 k = 0.0000 0.5252 0.1568 ( 4405 PWs) bands (ev): -19.2760 -19.2760 -19.2734 -19.2734 -11.8692 -11.8692 -11.8328 -11.8328 -7.0843 -7.0843 -7.0643 -7.0643 -6.6592 -6.6592 -6.6271 -6.6271 -3.2267 -3.2267 -3.1423 -3.1423 -3.0249 -3.0249 -2.8780 -2.8780 -1.9438 -1.9438 -1.9025 -1.9025 -0.1110 -0.1110 -0.0336 -0.0336 2.4131 2.4131 2.5432 2.5432 4.1399 4.1399 4.1674 4.1674 5.2879 5.2879 5.3822 5.3822 5.4349 5.4349 5.5966 5.5966 6.1739 6.1739 6.3933 6.3933 k = 0.0000 0.5282 0.1431 ( 4400 PWs) bands (ev): -19.2756 -19.2756 -19.2738 -19.2738 -11.8632 -11.8632 -11.8388 -11.8388 -7.0813 -7.0813 -7.0680 -7.0680 -6.6534 -6.6534 -6.6319 -6.6319 -3.2146 -3.2146 -3.1583 -3.1583 -2.9997 -2.9997 -2.9010 -2.9010 -1.9378 -1.9378 -1.9099 -1.9099 -0.0967 -0.0967 -0.0448 -0.0448 2.4363 2.4363 2.5235 2.5235 4.1397 4.1397 4.1585 4.1585 5.3074 5.3074 5.3703 5.3703 5.4544 5.4544 5.5621 5.5621 6.2119 6.2119 6.3595 6.3595 k = 0.0000 0.5312 0.1294 ( 4400 PWs) bands (ev): -19.2751 -19.2751 -19.2743 -19.2743 -11.8571 -11.8571 -11.8449 -11.8449 -7.0782 -7.0782 -7.0716 -7.0716 -6.6478 -6.6478 -6.6369 -6.6369 -3.2017 -3.2017 -3.1735 -3.1735 -2.9745 -2.9745 -2.9250 -2.9250 -1.9313 -1.9313 -1.9172 -1.9172 -0.0829 -0.0829 -0.0568 -0.0568 2.4590 2.4590 2.5028 2.5028 4.1416 4.1416 4.1512 4.1512 5.3254 5.3254 5.3569 5.3569 5.4769 5.4769 5.5307 5.5307 6.2499 6.2499 6.3240 6.3240 k = 0.0000 0.5341 0.1158 ( 4394 PWs) bands (ev): -19.2747 -19.2747 -19.2747 -19.2747 -11.8510 -11.8510 -11.8510 -11.8510 -7.0750 -7.0750 -7.0750 -7.0750 -6.6422 -6.6422 -6.6422 -6.6422 -3.1880 -3.1880 -3.1880 -3.1880 -2.9495 -2.9495 -2.9495 -2.9495 -1.9244 -1.9244 -1.9244 -1.9244 -0.0695 -0.0695 -0.0695 -0.0695 2.4813 2.4813 2.4813 2.4813 4.1455 4.1455 4.1455 4.1455 5.3420 5.3420 5.3420 5.3420 5.5023 5.5023 5.5023 5.5023 6.2874 6.2874 6.2874 6.2874 k = 0.0000 0.5341 0.1158 ( 4394 PWs) bands (ev): -19.2747 -19.2747 -19.2747 -19.2747 -11.8510 -11.8510 -11.8510 -11.8510 -7.0750 -7.0750 -7.0750 -7.0750 -6.6422 -6.6422 -6.6422 -6.6422 -3.1880 -3.1880 -3.1880 -3.1880 -2.9495 -2.9495 -2.9495 -2.9495 -1.9244 -1.9244 -1.9244 -1.9244 -0.0695 -0.0695 -0.0695 -0.0695 2.4813 2.4813 2.4813 2.4813 4.1455 4.1455 4.1455 4.1455 5.3420 5.3420 5.3420 5.3420 5.5023 5.5023 5.5023 5.5023 6.2874 6.2874 6.2874 6.2874 k = 0.0139 0.5341 0.1158 ( 4396 PWs) bands (ev): -19.2745 -19.2745 -19.2745 -19.2745 -11.8518 -11.8518 -11.8518 -11.8518 -7.0876 -7.0876 -7.0875 -7.0875 -6.6279 -6.6279 -6.6277 -6.6277 -3.1886 -3.1886 -3.1883 -3.1883 -2.9499 -2.9499 -2.9493 -2.9493 -1.9233 -1.9233 -1.9230 -1.9230 -0.0684 -0.0684 -0.0684 -0.0684 2.4782 2.4782 2.4782 2.4782 4.1461 4.1461 4.1466 4.1466 5.3427 5.3427 5.3438 5.3438 5.4920 5.4920 5.4946 5.4946 6.2947 6.2947 6.2957 6.2957 k = 0.0278 0.5341 0.1158 ( 4396 PWs) bands (ev): -19.2741 -19.2741 -19.2741 -19.2741 -11.8542 -11.8542 -11.8542 -11.8542 -7.1212 -7.1212 -7.1209 -7.1209 -6.5889 -6.5889 -6.5886 -6.5886 -3.1902 -3.1902 -3.1896 -3.1896 -2.9503 -2.9503 -2.9491 -2.9491 -1.9197 -1.9197 -1.9191 -1.9191 -0.0651 -0.0651 -0.0650 -0.0650 2.4689 2.4689 2.4689 2.4689 4.1484 4.1484 4.1494 4.1494 5.3454 5.3454 5.3482 5.3482 5.4648 5.4648 5.4704 5.4704 6.3166 6.3166 6.3184 6.3184 k = 0.0417 0.5341 0.1158 ( 4404 PWs) bands (ev): -19.2733 -19.2733 -19.2733 -19.2733 -11.8582 -11.8582 -11.8582 -11.8582 -7.1676 -7.1676 -7.1672 -7.1672 -6.5335 -6.5335 -6.5331 -6.5331 -3.1928 -3.1928 -3.1918 -3.1918 -2.9505 -2.9505 -2.9487 -2.9487 -1.9138 -1.9138 -1.9129 -1.9129 -0.0596 -0.0596 -0.0595 -0.0595 2.4536 2.4536 2.4536 2.4536 4.1523 4.1523 4.1538 4.1538 5.3481 5.3481 5.3547 5.3547 5.4240 5.4240 5.4346 5.4346 6.3502 6.3502 6.3525 6.3525 k = 0.0556 0.5341 0.1158 ( 4398 PWs) bands (ev): -19.2722 -19.2722 -19.2722 -19.2722 -11.8637 -11.8637 -11.8637 -11.8637 -7.2205 -7.2205 -7.2201 -7.2201 -6.4680 -6.4680 -6.4676 -6.4676 -3.1961 -3.1961 -3.1949 -3.1949 -2.9502 -2.9502 -2.9480 -2.9480 -1.9057 -1.9057 -1.9045 -1.9045 -0.0520 -0.0520 -0.0520 -0.0520 2.4326 2.4326 2.4326 2.4326 4.1578 4.1578 4.1597 4.1597 5.3398 5.3398 5.3545 5.3545 5.3813 5.3813 5.4010 5.4010 6.3918 6.3918 6.3946 6.3946 k = 0.0694 0.5341 0.1158 ( 4400 PWs) bands (ev): -19.2708 -19.2708 -19.2708 -19.2708 -11.8707 -11.8707 -11.8707 -11.8707 -7.2761 -7.2761 -7.2756 -7.2756 -6.3967 -6.3967 -6.3963 -6.3963 -3.2001 -3.2001 -3.1988 -3.1988 -2.9492 -2.9492 -2.9467 -2.9467 -1.8955 -1.8955 -1.8941 -1.8941 -0.0426 -0.0426 -0.0425 -0.0425 2.4063 2.4063 2.4063 2.4063 4.1646 4.1646 4.1671 4.1671 5.2983 5.2983 5.3044 5.3044 5.3826 5.3826 5.3944 5.3944 6.4383 6.4383 6.4414 6.4414 k = 0.0833 0.5341 0.1158 ( 4396 PWs) bands (ev): -19.2692 -19.2692 -19.2692 -19.2692 -11.8792 -11.8792 -11.8792 -11.8792 -7.3321 -7.3321 -7.3317 -7.3317 -6.3220 -6.3220 -6.3216 -6.3216 -3.2046 -3.2046 -3.2032 -3.2032 -2.9471 -2.9471 -2.9444 -2.9444 -1.8835 -1.8835 -1.8819 -1.8819 -0.0316 -0.0316 -0.0315 -0.0315 2.3750 2.3750 2.3750 2.3750 4.1729 4.1729 4.1758 4.1758 5.2366 5.2366 5.2381 5.2381 5.3961 5.3961 5.4038 5.4038 6.4869 6.4869 6.4900 6.4900 k = 0.0972 0.5341 0.1158 ( 4400 PWs) bands (ev): -19.2672 -19.2672 -19.2672 -19.2672 -11.8891 -11.8891 -11.8891 -11.8891 -7.3874 -7.3874 -7.3870 -7.3870 -6.2456 -6.2456 -6.2452 -6.2452 -3.2090 -3.2090 -3.2078 -3.2078 -2.9437 -2.9437 -2.9409 -2.9409 -1.8699 -1.8699 -1.8681 -1.8681 -0.0191 -0.0191 -0.0190 -0.0190 2.3393 2.3393 2.3393 2.3393 4.1822 4.1822 4.1857 4.1857 5.1663 5.1663 5.1671 5.1671 5.4120 5.4120 5.4182 5.4182 6.5352 6.5352 6.5384 6.5384 k = 0.1111 0.5341 0.1158 ( 4402 PWs) bands (ev): -19.2651 -19.2651 -19.2650 -19.2650 -11.9003 -11.9003 -11.9003 -11.9003 -7.4412 -7.4412 -7.4407 -7.4407 -6.1686 -6.1686 -6.1682 -6.1682 -3.2131 -3.2131 -3.2121 -3.2121 -2.9388 -2.9388 -2.9361 -2.9361 -1.8549 -1.8549 -1.8530 -1.8530 -0.0056 -0.0056 -0.0054 -0.0054 2.2996 2.2996 2.2996 2.2996 4.1926 4.1926 4.1967 4.1967 5.0909 5.0909 5.0930 5.0930 5.4296 5.4296 5.4350 5.4350 6.5816 6.5816 6.5847 6.5847 k = 0.1250 0.5341 0.1158 ( 4408 PWs) bands (ev): -19.2626 -19.2626 -19.2626 -19.2626 -11.9127 -11.9127 -11.9127 -11.9127 -7.4930 -7.4930 -7.4925 -7.4925 -6.0921 -6.0921 -6.0917 -6.0917 -3.2162 -3.2162 -3.2154 -3.2154 -2.9323 -2.9323 -2.9297 -2.9297 -1.8389 -1.8389 -1.8369 -1.8369 0.0088 0.0088 0.0090 0.0090 2.2566 2.2566 2.2566 2.2566 4.2039 4.2039 4.2085 4.2085 5.0126 5.0126 5.0158 5.0158 5.4482 5.4482 5.4531 5.4531 6.6244 6.6244 6.6274 6.6274 k = 0.1389 0.5341 0.1158 ( 4412 PWs) bands (ev): -19.2599 -19.2599 -19.2599 -19.2599 -11.9263 -11.9263 -11.9263 -11.9263 -7.5424 -7.5424 -7.5419 -7.5419 -6.0169 -6.0169 -6.0165 -6.0165 -3.2177 -3.2177 -3.2172 -3.2172 -2.9240 -2.9240 -2.9216 -2.9216 -1.8219 -1.8219 -1.8198 -1.8198 0.0237 0.0237 0.0239 0.0239 2.2106 2.2106 2.2107 2.2107 4.2158 4.2158 4.2211 4.2211 4.9322 4.9322 4.9363 4.9363 5.4673 5.4673 5.4719 5.4719 6.6624 6.6624 6.6653 6.6653 k = 0.1528 0.5341 0.1158 ( 4408 PWs) bands (ev): -19.2571 -19.2571 -19.2571 -19.2571 -11.9409 -11.9409 -11.9409 -11.9409 -7.5893 -7.5893 -7.5888 -7.5888 -5.9438 -5.9438 -5.9434 -5.9434 -3.2168 -3.2168 -3.2167 -3.2167 -2.9140 -2.9140 -2.9120 -2.9120 -1.8042 -1.8042 -1.8020 -1.8020 0.0388 0.0388 0.0390 0.0390 2.1623 2.1623 2.1624 2.1624 4.2282 4.2282 4.2343 4.2343 4.8499 4.8499 4.8551 4.8551 5.4867 5.4867 5.4911 5.4911 6.6947 6.6947 6.6974 6.6974 k = 0.1667 0.5341 0.1158 ( 4412 PWs) bands (ev): -19.2540 -19.2540 -19.2540 -19.2540 -11.9565 -11.9565 -11.9565 -11.9565 -7.6335 -7.6335 -7.6331 -7.6331 -5.8735 -5.8735 -5.8732 -5.8732 -3.2132 -3.2132 -3.2129 -3.2129 -2.9023 -2.9023 -2.9006 -2.9006 -1.7860 -1.7860 -1.7838 -1.7838 0.0537 0.0537 0.0540 0.0540 2.1122 2.1122 2.1123 2.1123 4.2407 4.2407 4.2478 4.2478 4.7662 4.7662 4.7725 4.7725 5.5059 5.5059 5.5101 5.5101 6.7205 6.7205 6.7229 6.7229 k = 0.1806 0.5341 0.1158 ( 4414 PWs) bands (ev): -19.2508 -19.2508 -19.2508 -19.2508 -11.9728 -11.9728 -11.9728 -11.9728 -7.6751 -7.6751 -7.6746 -7.6746 -5.8069 -5.8069 -5.8066 -5.8066 -3.2061 -3.2061 -3.2053 -3.2053 -2.8888 -2.8888 -2.8875 -2.8875 -1.7674 -1.7674 -1.7652 -1.7652 0.0682 0.0682 0.0686 0.0686 2.0606 2.0606 2.0608 2.0608 4.2528 4.2528 4.2613 4.2613 4.6814 4.6814 4.6891 4.6891 5.5246 5.5246 5.5286 5.5286 6.7394 6.7394 6.7416 6.7416 k = 0.1944 0.5341 0.1158 ( 4418 PWs) bands (ev): -19.2474 -19.2474 -19.2474 -19.2474 -11.9899 -11.9899 -11.9899 -11.9899 -7.7139 -7.7139 -7.7134 -7.7134 -5.7445 -5.7445 -5.7443 -5.7443 -3.1948 -3.1948 -3.1935 -3.1935 -2.8735 -2.8735 -2.8727 -2.8727 -1.7487 -1.7487 -1.7464 -1.7464 0.0819 0.0819 0.0824 0.0824 2.0081 2.0081 2.0083 2.0083 4.2635 4.2635 4.2740 4.2740 4.5963 4.5963 4.6060 4.6060 5.5424 5.5424 5.5463 5.5463 6.7514 6.7514 6.7533 6.7533 k = 0.2083 0.5341 0.1158 ( 4422 PWs) bands (ev): -19.2439 -19.2439 -19.2439 -19.2439 -12.0075 -12.0075 -12.0075 -12.0075 -7.7500 -7.7500 -7.7495 -7.7495 -5.6870 -5.6870 -5.6868 -5.6868 -3.1789 -3.1789 -3.1770 -3.1770 -2.8562 -2.8562 -2.8561 -2.8561 -1.7299 -1.7299 -1.7276 -1.7276 0.0947 0.0947 0.0952 0.0952 1.9551 1.9551 1.9554 1.9554 4.2703 4.2703 4.2839 4.2839 4.5127 4.5127 4.5257 4.5257 5.5593 5.5593 5.5630 5.5630 6.7569 6.7569 6.7586 6.7586 k = 0.2222 0.5341 0.1158 ( 4420 PWs) bands (ev): -19.2403 -19.2403 -19.2403 -19.2403 -12.0256 -12.0256 -12.0256 -12.0256 -7.7834 -7.7834 -7.7829 -7.7829 -5.6347 -5.6347 -5.6346 -5.6346 -3.1582 -3.1582 -3.1556 -3.1556 -2.8374 -2.8374 -2.8369 -2.8369 -1.7111 -1.7111 -1.7088 -1.7088 0.1061 0.1061 0.1068 0.1068 1.9020 1.9020 1.9024 1.9024 4.2664 4.2664 4.2846 4.2846 4.4373 4.4373 4.4548 4.4548 5.5748 5.5748 5.5784 5.5784 6.7565 6.7565 6.7580 6.7580 k = 0.2361 0.5341 0.1158 ( 4414 PWs) bands (ev): -19.2367 -19.2367 -19.2366 -19.2366 -12.0439 -12.0439 -12.0439 -12.0439 -7.8141 -7.8141 -7.8137 -7.8137 -5.5881 -5.5881 -5.5880 -5.5880 -3.1328 -3.1328 -3.1295 -3.1295 -2.8165 -2.8165 -2.8153 -2.8153 -1.6925 -1.6925 -1.6903 -1.6903 0.1162 0.1162 0.1170 0.1170 1.8492 1.8492 1.8497 1.8497 4.2368 4.2368 4.2557 4.2557 4.3902 4.3902 4.4085 4.4085 5.5890 5.5890 5.5925 5.5925 6.7513 6.7513 6.7525 6.7525 k = 0.2500 0.5341 0.1158 ( 4414 PWs) bands (ev): -19.2330 -19.2330 -19.2330 -19.2330 -12.0624 -12.0624 -12.0624 -12.0624 -7.8424 -7.8424 -7.8419 -7.8419 -5.5473 -5.5473 -5.5473 -5.5473 -3.1031 -3.1031 -3.0990 -3.0990 -2.7929 -2.7929 -2.7909 -2.7909 -1.6743 -1.6743 -1.6721 -1.6721 0.1245 0.1245 0.1255 0.1255 1.7970 1.7970 1.7977 1.7977 4.1743 4.1743 4.1873 4.1873 4.3816 4.3816 4.3941 4.3941 5.6017 5.6017 5.6050 5.6050 6.7423 6.7423 6.7434 6.7434 k = 0.2639 0.5341 0.1158 ( 4416 PWs) bands (ev): -19.2293 -19.2293 -19.2293 -19.2293 -12.0808 -12.0808 -12.0808 -12.0808 -7.8681 -7.8681 -7.8676 -7.8676 -5.5124 -5.5124 -5.5124 -5.5124 -3.0699 -3.0699 -3.0649 -3.0649 -2.7661 -2.7661 -2.7632 -2.7632 -1.6565 -1.6565 -1.6543 -1.6543 0.1311 0.1311 0.1323 0.1323 1.7458 1.7458 1.7466 1.7466 4.0928 4.0928 4.1011 4.1011 4.3898 4.3898 4.3977 4.3977 5.6128 5.6128 5.6160 5.6160 6.7309 6.7309 6.7317 6.7317 k = 0.2778 0.5341 0.1158 ( 4420 PWs) bands (ev): -19.2256 -19.2256 -19.2256 -19.2256 -12.0992 -12.0992 -12.0992 -12.0992 -7.8914 -7.8914 -7.8910 -7.8910 -5.4832 -5.4832 -5.4831 -5.4831 -3.0343 -3.0343 -3.0285 -3.0285 -2.7354 -2.7354 -2.7315 -2.7315 -1.6393 -1.6393 -1.6372 -1.6372 0.1358 0.1358 0.1372 0.1372 1.6959 1.6959 1.6969 1.6969 4.0035 4.0035 4.0091 4.0091 4.4032 4.4032 4.4084 4.4084 5.6224 5.6224 5.6253 5.6253 6.7181 6.7181 6.7187 6.7187 k = 0.2917 0.5341 0.1158 ( 4424 PWs) bands (ev): -19.2220 -19.2220 -19.2220 -19.2220 -12.1172 -12.1172 -12.1172 -12.1172 -7.9125 -7.9125 -7.9121 -7.9121 -5.4594 -5.4594 -5.4593 -5.4593 -2.9978 -2.9978 -2.9911 -2.9911 -2.6998 -2.6998 -2.6950 -2.6950 -1.6229 -1.6229 -1.6207 -1.6207 0.1386 0.1386 0.1403 0.1403 1.6475 1.6475 1.6487 1.6487 3.9108 3.9108 3.9147 3.9147 4.4185 4.4185 4.4221 4.4221 5.6304 5.6304 5.6331 5.6331 6.7049 6.7049 6.7054 6.7054 k = 0.3056 0.5341 0.1158 ( 4430 PWs) bands (ev): -19.2184 -19.2184 -19.2184 -19.2184 -12.1348 -12.1348 -12.1348 -12.1348 -7.9315 -7.9315 -7.9310 -7.9310 -5.4406 -5.4406 -5.4405 -5.4405 -2.9619 -2.9619 -2.9545 -2.9545 -2.6585 -2.6585 -2.6530 -2.6530 -1.6073 -1.6073 -1.6051 -1.6051 0.1395 0.1395 0.1414 0.1414 1.6010 1.6010 1.6024 1.6024 3.8168 3.8168 3.8196 3.8196 4.4345 4.4345 4.4371 4.4371 5.6369 5.6369 5.6394 5.6394 6.6922 6.6922 6.6925 6.6925 k = 0.3194 0.5341 0.1158 ( 4430 PWs) bands (ev): -19.2150 -19.2150 -19.2149 -19.2149 -12.1519 -12.1519 -12.1519 -12.1519 -7.9484 -7.9484 -7.9480 -7.9480 -5.4263 -5.4263 -5.4262 -5.4262 -2.9280 -2.9280 -2.9201 -2.9201 -2.6112 -2.6112 -2.6051 -2.6051 -1.5927 -1.5927 -1.5905 -1.5905 0.1385 0.1385 0.1408 0.1408 1.5566 1.5566 1.5582 1.5582 3.7228 3.7228 3.7248 3.7248 4.4508 4.4508 4.4527 4.4527 5.6420 5.6420 5.6444 5.6444 6.6805 6.6805 6.6807 6.6807 k = 0.3333 0.5341 0.1158 ( 4422 PWs) bands (ev): -19.2116 -19.2116 -19.2116 -19.2116 -12.1682 -12.1682 -12.1682 -12.1682 -7.9635 -7.9635 -7.9630 -7.9630 -5.4159 -5.4159 -5.4158 -5.4158 -2.8969 -2.8969 -2.8887 -2.8887 -2.5579 -2.5579 -2.5516 -2.5516 -1.5792 -1.5792 -1.5771 -1.5771 0.1359 0.1359 0.1385 0.1385 1.5145 1.5145 1.5163 1.5163 3.6298 3.6298 3.6311 3.6311 4.4671 4.4671 4.4684 4.4684 5.6459 5.6459 5.6480 5.6480 6.6704 6.6704 6.6704 6.6704 k = 0.3472 0.5341 0.1158 ( 4424 PWs) bands (ev): -19.2085 -19.2085 -19.2084 -19.2084 -12.1838 -12.1838 -12.1838 -12.1838 -7.9767 -7.9767 -7.9763 -7.9763 -5.4090 -5.4090 -5.4088 -5.4088 -2.8690 -2.8690 -2.8608 -2.8608 -2.4997 -2.4997 -2.4932 -2.4932 -1.5670 -1.5670 -1.5649 -1.5649 0.1316 0.1316 0.1346 0.1346 1.4749 1.4749 1.4770 1.4770 3.5387 3.5387 3.5396 3.5396 4.4829 4.4829 4.4839 4.4839 5.6485 5.6485 5.6504 5.6504 6.6618 6.6618 6.6620 6.6620 k = 0.3611 0.5341 0.1158 ( 4426 PWs) bands (ev): -19.2055 -19.2055 -19.2055 -19.2055 -12.1984 -12.1984 -12.1984 -12.1984 -7.9884 -7.9884 -7.9879 -7.9879 -5.4047 -5.4047 -5.4045 -5.4045 -2.8443 -2.8443 -2.8362 -2.8362 -2.4378 -2.4378 -2.4313 -2.4313 -1.5563 -1.5563 -1.5542 -1.5542 0.1260 0.1260 0.1293 0.1293 1.4381 1.4381 1.4404 1.4404 3.4507 3.4507 3.4512 3.4512 4.4983 4.4983 4.4990 4.4990 5.6502 5.6502 5.6519 5.6519 6.6551 6.6551 6.6554 6.6554 k = 0.3750 0.5341 0.1158 ( 4426 PWs) bands (ev): -19.2027 -19.2027 -19.2027 -19.2027 -12.2120 -12.2120 -12.2120 -12.2120 -7.9984 -7.9984 -7.9980 -7.9980 -5.4027 -5.4027 -5.4025 -5.4025 -2.8226 -2.8226 -2.8148 -2.8148 -2.3739 -2.3739 -2.3675 -2.3675 -1.5471 -1.5471 -1.5450 -1.5450 0.1192 0.1192 0.1228 0.1228 1.4042 1.4042 1.4067 1.4067 3.3667 3.3667 3.3669 3.3669 4.5128 4.5128 4.5134 4.5134 5.6510 5.6510 5.6524 5.6524 6.6502 6.6502 6.6505 6.6505 k = 0.3889 0.5341 0.1158 ( 4422 PWs) bands (ev): -19.2001 -19.2001 -19.2001 -19.2001 -12.2245 -12.2245 -12.2244 -12.2244 -8.0071 -8.0071 -8.0066 -8.0066 -5.4024 -5.4024 -5.4021 -5.4021 -2.8037 -2.8037 -2.7961 -2.7961 -2.3097 -2.3097 -2.3035 -2.3035 -1.5396 -1.5396 -1.5375 -1.5375 0.1115 0.1115 0.1156 0.1156 1.3734 1.3734 1.3762 1.3762 3.2877 3.2877 3.2877 3.2877 4.5265 4.5265 4.5269 4.5269 5.6511 5.6511 5.6523 5.6523 6.6469 6.6469 6.6473 6.6473 k = 0.4028 0.5341 0.1158 ( 4420 PWs) bands (ev): -19.1978 -19.1978 -19.1978 -19.1978 -12.2357 -12.2357 -12.2356 -12.2356 -8.0145 -8.0145 -8.0140 -8.0140 -5.4032 -5.4032 -5.4030 -5.4030 -2.7873 -2.7873 -2.7799 -2.7799 -2.2469 -2.2469 -2.2408 -2.2408 -1.5339 -1.5339 -1.5318 -1.5318 0.1034 0.1034 0.1078 0.1078 1.3459 1.3459 1.3488 1.3488 3.2147 3.2147 3.2149 3.2149 4.5391 4.5391 4.5394 4.5394 5.6507 5.6507 5.6517 5.6517 6.6450 6.6450 6.6455 6.6455 k = 0.4167 0.5341 0.1158 ( 4412 PWs) bands (ev): -19.1958 -19.1958 -19.1958 -19.1958 -12.2455 -12.2455 -12.2455 -12.2455 -8.0206 -8.0206 -8.0202 -8.0202 -5.4048 -5.4048 -5.4046 -5.4046 -2.7733 -2.7733 -2.7661 -2.7661 -2.1874 -2.1874 -2.1814 -2.1814 -1.5300 -1.5300 -1.5278 -1.5278 0.0951 0.0951 0.1000 0.1000 1.3217 1.3217 1.3249 1.3249 3.1488 3.1488 3.1492 3.1492 4.5503 4.5503 4.5506 4.5506 5.6499 5.6499 5.6508 5.6508 6.6442 6.6442 6.6448 6.6448 k = 0.4306 0.5341 0.1158 ( 4412 PWs) bands (ev): -19.1940 -19.1940 -19.1940 -19.1940 -12.2540 -12.2540 -12.2540 -12.2540 -8.0257 -8.0257 -8.0252 -8.0252 -5.4068 -5.4068 -5.4065 -5.4065 -2.7615 -2.7615 -2.7545 -2.7545 -2.1327 -2.1327 -2.1268 -2.1268 -1.5278 -1.5278 -1.5256 -1.5256 0.0871 0.0871 0.0923 0.0923 1.3010 1.3010 1.3044 1.3044 3.0911 3.0911 3.0916 3.0916 4.5602 4.5602 4.5605 4.5605 5.6489 5.6489 5.6496 5.6496 6.6442 6.6442 6.6449 6.6449 k = 0.4444 0.5341 0.1158 ( 4416 PWs) bands (ev): -19.1926 -19.1926 -19.1926 -19.1926 -12.2610 -12.2610 -12.2610 -12.2610 -8.0297 -8.0297 -8.0292 -8.0292 -5.4088 -5.4088 -5.4086 -5.4086 -2.7519 -2.7519 -2.7451 -2.7451 -2.0845 -2.0845 -2.0787 -2.0787 -1.5270 -1.5270 -1.5248 -1.5248 0.0798 0.0798 0.0853 0.0853 1.2839 1.2839 1.2875 1.2875 3.0424 3.0424 3.0431 3.0431 4.5685 4.5685 4.5687 4.5687 5.6479 5.6479 5.6484 5.6484 6.6448 6.6448 6.6454 6.6454 k = 0.4583 0.5341 0.1158 ( 4418 PWs) bands (ev): -19.1914 -19.1914 -19.1914 -19.1914 -12.2666 -12.2666 -12.2666 -12.2666 -8.0328 -8.0328 -8.0323 -8.0323 -5.4107 -5.4107 -5.4104 -5.4104 -2.7445 -2.7445 -2.7377 -2.7377 -2.0447 -2.0447 -2.0389 -2.0389 -1.5274 -1.5274 -1.5251 -1.5251 0.0736 0.0736 0.0793 0.0793 1.2705 1.2705 1.2742 1.2742 3.0036 3.0036 3.0044 3.0044 4.5751 4.5751 4.5753 4.5753 5.6469 5.6469 5.6474 5.6474 6.6455 6.6455 6.6462 6.6462 k = 0.4722 0.5341 0.1158 ( 4416 PWs) bands (ev): -19.1906 -19.1906 -19.1906 -19.1906 -12.2705 -12.2705 -12.2705 -12.2705 -8.0349 -8.0349 -8.0344 -8.0344 -5.4122 -5.4122 -5.4119 -5.4119 -2.7391 -2.7391 -2.7325 -2.7325 -2.0147 -2.0147 -2.0089 -2.0089 -1.5283 -1.5283 -1.5261 -1.5261 0.0689 0.0689 0.0748 0.0748 1.2609 1.2609 1.2647 1.2647 2.9754 2.9754 2.9763 2.9763 4.5799 4.5799 4.5801 4.5801 5.6462 5.6462 5.6465 5.6465 6.6462 6.6462 6.6469 6.6469 k = 0.4861 0.5341 0.1158 ( 4406 PWs) bands (ev): -19.1901 -19.1901 -19.1901 -19.1901 -12.2729 -12.2729 -12.2729 -12.2729 -8.0362 -8.0362 -8.0357 -8.0357 -5.4131 -5.4131 -5.4129 -5.4129 -2.7359 -2.7359 -2.7293 -2.7293 -1.9960 -1.9960 -1.9902 -1.9902 -1.5292 -1.5292 -1.5269 -1.5269 0.0660 0.0660 0.0720 0.0720 1.2551 1.2551 1.2590 1.2590 2.9583 2.9583 2.9592 2.9592 4.5828 4.5828 4.5830 4.5830 5.6457 5.6457 5.6460 5.6460 6.6467 6.6467 6.6474 6.6474 k = 0.5000 0.5341 0.1158 ( 4408 PWs) bands (ev): -19.1899 -19.1899 -19.1899 -19.1899 -12.2737 -12.2737 -12.2737 -12.2737 -8.0366 -8.0366 -8.0361 -8.0361 -5.4134 -5.4134 -5.4132 -5.4132 -2.7349 -2.7349 -2.7283 -2.7283 -1.9897 -1.9897 -1.9839 -1.9839 -1.5295 -1.5295 -1.5273 -1.5273 0.0649 0.0649 0.0710 0.0710 1.2532 1.2532 1.2571 1.2571 2.9526 2.9526 2.9534 2.9534 4.5838 4.5838 4.5840 4.5840 5.6455 5.6455 5.6458 5.6458 6.6469 6.6469 6.6476 6.6476 k = 0.5000 0.5341 0.1158 ( 4408 PWs) bands (ev): -19.1899 -19.1899 -19.1899 -19.1899 -12.2737 -12.2737 -12.2737 -12.2737 -8.0366 -8.0366 -8.0361 -8.0361 -5.4134 -5.4134 -5.4132 -5.4132 -2.7349 -2.7349 -2.7283 -2.7283 -1.9897 -1.9897 -1.9839 -1.9839 -1.5295 -1.5295 -1.5273 -1.5273 0.0649 0.0649 0.0710 0.0710 1.2532 1.2532 1.2571 1.2571 2.9526 2.9526 2.9534 2.9534 4.5838 4.5838 4.5840 4.5840 5.6455 5.6455 5.6458 5.6458 6.6469 6.6469 6.6476 6.6476 k = 0.5000 0.5371 0.1021 ( 4408 PWs) bands (ev): -19.1899 -19.1899 -19.1899 -19.1899 -12.2737 -12.2737 -12.2737 -12.2737 -8.0366 -8.0366 -8.0362 -8.0362 -5.4133 -5.4133 -5.4130 -5.4130 -2.7349 -2.7349 -2.7283 -2.7283 -1.9908 -1.9908 -1.9851 -1.9851 -1.5288 -1.5288 -1.5266 -1.5266 0.0650 0.0650 0.0711 0.0711 1.2537 1.2537 1.2576 1.2576 2.9536 2.9536 2.9545 2.9545 4.5818 4.5818 4.5820 4.5820 5.6467 5.6467 5.6471 5.6471 6.6456 6.6456 6.6464 6.6464 k = 0.5000 0.5400 0.0884 ( 4410 PWs) bands (ev): -19.1900 -19.1900 -19.1899 -19.1899 -12.2738 -12.2738 -12.2737 -12.2737 -8.0367 -8.0367 -8.0363 -8.0363 -5.4127 -5.4127 -5.4125 -5.4125 -2.7348 -2.7348 -2.7282 -2.7282 -1.9942 -1.9942 -1.9885 -1.9885 -1.5267 -1.5267 -1.5245 -1.5245 0.0653 0.0653 0.0713 0.0713 1.2551 1.2551 1.2590 1.2590 2.9567 2.9567 2.9576 2.9576 4.5758 4.5758 4.5760 4.5760 5.6504 5.6504 5.6508 5.6508 6.6418 6.6418 6.6426 6.6426 k = 0.5000 0.5430 0.0748 ( 4406 PWs) bands (ev): -19.1900 -19.1900 -19.1899 -19.1899 -12.2738 -12.2738 -12.2737 -12.2737 -8.0369 -8.0369 -8.0364 -8.0364 -5.4118 -5.4118 -5.4116 -5.4116 -2.7346 -2.7346 -2.7280 -2.7280 -1.9998 -1.9998 -1.9941 -1.9941 -1.5232 -1.5232 -1.5211 -1.5211 0.0657 0.0657 0.0716 0.0716 1.2575 1.2575 1.2613 1.2613 2.9618 2.9618 2.9627 2.9627 4.5661 4.5661 4.5664 4.5664 5.6563 5.6563 5.6567 5.6567 6.6356 6.6356 6.6364 6.6364 k = 0.5000 0.5460 0.0611 ( 4406 PWs) bands (ev): -19.1900 -19.1900 -19.1899 -19.1899 -12.2738 -12.2738 -12.2738 -12.2738 -8.0371 -8.0371 -8.0366 -8.0366 -5.4107 -5.4107 -5.4104 -5.4104 -2.7343 -2.7343 -2.7278 -2.7278 -2.0072 -2.0072 -2.0016 -2.0016 -1.5187 -1.5187 -1.5166 -1.5166 0.0662 0.0662 0.0721 0.0721 1.2608 1.2608 1.2646 1.2646 2.9687 2.9687 2.9696 2.9696 4.5530 4.5530 4.5533 4.5533 5.6643 5.6643 5.6647 5.6647 6.6271 6.6271 6.6279 6.6279 k = 0.5000 0.5489 0.0475 ( 4408 PWs) bands (ev): -19.1900 -19.1900 -19.1900 -19.1900 -12.2738 -12.2738 -12.2738 -12.2738 -8.0373 -8.0373 -8.0369 -8.0369 -5.4092 -5.4092 -5.4090 -5.4090 -2.7339 -2.7339 -2.7274 -2.7274 -2.0164 -2.0164 -2.0108 -2.0108 -1.5132 -1.5132 -1.5112 -1.5112 0.0669 0.0669 0.0726 0.0726 1.2650 1.2650 1.2687 1.2687 2.9773 2.9773 2.9782 2.9782 4.5368 4.5368 4.5371 4.5371 5.6739 5.6739 5.6744 5.6744 6.6167 6.6167 6.6175 6.6175 k = 0.5000 0.5519 0.0338 ( 4406 PWs) bands (ev): -19.1900 -19.1900 -19.1900 -19.1900 -12.2738 -12.2738 -12.2738 -12.2738 -8.0376 -8.0376 -8.0372 -8.0372 -5.4075 -5.4075 -5.4073 -5.4073 -2.7334 -2.7334 -2.7270 -2.7270 -2.0269 -2.0269 -2.0213 -2.0213 -1.5071 -1.5071 -1.5051 -1.5051 0.0678 0.0678 0.0733 0.0733 1.2701 1.2701 1.2737 1.2737 2.9873 2.9873 2.9882 2.9882 4.5180 4.5180 4.5183 4.5183 5.6848 5.6848 5.6854 5.6854 6.6046 6.6046 6.6054 6.6054 k = 0.5000 0.5548 0.0201 ( 4408 PWs) bands (ev): -19.1900 -19.1900 -19.1900 -19.1900 -12.2738 -12.2738 -12.2738 -12.2738 -8.0379 -8.0379 -8.0375 -8.0375 -5.4056 -5.4056 -5.4054 -5.4054 -2.7327 -2.7327 -2.7263 -2.7263 -2.0384 -2.0384 -2.0329 -2.0329 -1.5005 -1.5005 -1.4986 -1.4986 0.0687 0.0687 0.0741 0.0741 1.2759 1.2759 1.2795 1.2795 2.9985 2.9985 2.9994 2.9994 4.4971 4.4971 4.4974 4.4974 5.6966 5.6966 5.6973 5.6973 6.5912 6.5912 6.5920 6.5920 k = 0.5000 0.5578 0.0065 ( 4400 PWs) bands (ev): -19.1901 -19.1901 -19.1900 -19.1900 -12.2739 -12.2739 -12.2739 -12.2739 -8.0382 -8.0382 -8.0378 -8.0378 -5.4037 -5.4037 -5.4034 -5.4034 -2.7317 -2.7317 -2.7254 -2.7254 -2.0507 -2.0507 -2.0453 -2.0453 -1.4937 -1.4937 -1.4919 -1.4919 0.0698 0.0698 0.0750 0.0750 1.2825 1.2825 1.2860 1.2860 3.0105 3.0105 3.0114 3.0114 4.4746 4.4746 4.4749 4.4749 5.7090 5.7090 5.7098 5.7098 6.5768 6.5768 6.5777 6.5777 k = 0.5000 0.5608-0.0072 ( 4402 PWs) bands (ev): -19.1901 -19.1901 -19.1901 -19.1901 -12.2739 -12.2739 -12.2739 -12.2739 -8.0386 -8.0386 -8.0382 -8.0382 -5.4016 -5.4016 -5.4014 -5.4014 -2.7305 -2.7305 -2.7243 -2.7243 -2.0635 -2.0635 -2.0581 -2.0581 -1.4869 -1.4869 -1.4852 -1.4852 0.0710 0.0710 0.0759 0.0759 1.2898 1.2898 1.2931 1.2931 3.0231 3.0231 3.0240 3.0240 4.4510 4.4510 4.4513 4.4513 5.7216 5.7216 5.7224 5.7224 6.5620 6.5620 6.5629 6.5629 k = 0.5000 0.5637-0.0209 ( 4400 PWs) bands (ev): -19.1901 -19.1901 -19.1901 -19.1901 -12.2739 -12.2739 -12.2739 -12.2739 -8.0389 -8.0389 -8.0385 -8.0385 -5.3996 -5.3996 -5.3994 -5.3994 -2.7290 -2.7290 -2.7230 -2.7230 -2.0763 -2.0763 -2.0711 -2.0711 -1.4803 -1.4803 -1.4787 -1.4787 0.0723 0.0723 0.0770 0.0770 1.2976 1.2976 1.3008 1.3008 3.0359 3.0359 3.0368 3.0368 4.4267 4.4267 4.4270 4.4270 5.7340 5.7340 5.7348 5.7348 6.5471 6.5471 6.5480 6.5480 k = 0.5000 0.5667-0.0345 ( 4404 PWs) bands (ev): -19.1902 -19.1902 -19.1901 -19.1901 -12.2740 -12.2740 -12.2740 -12.2740 -8.0392 -8.0392 -8.0388 -8.0388 -5.3976 -5.3976 -5.3975 -5.3975 -2.7272 -2.7272 -2.7213 -2.7213 -2.0891 -2.0891 -2.0840 -2.0840 -1.4740 -1.4740 -1.4725 -1.4725 0.0736 0.0736 0.0780 0.0780 1.3058 1.3058 1.3089 1.3089 3.0485 3.0485 3.0494 3.0494 4.4023 4.4023 4.4026 4.4026 5.7460 5.7460 5.7468 5.7468 6.5326 6.5326 6.5335 6.5335 k = 0.5000 0.5697-0.0482 ( 4404 PWs) bands (ev): -19.1902 -19.1902 -19.1902 -19.1902 -12.2740 -12.2740 -12.2740 -12.2740 -8.0395 -8.0395 -8.0391 -8.0391 -5.3958 -5.3958 -5.3957 -5.3957 -2.7251 -2.7251 -2.7194 -2.7194 -2.1015 -2.1015 -2.0965 -2.0965 -1.4681 -1.4681 -1.4668 -1.4668 0.0750 0.0750 0.0791 0.0791 1.3144 1.3144 1.3173 1.3173 3.0606 3.0606 3.0615 3.0615 4.3781 4.3781 4.3783 4.3783 5.7574 5.7574 5.7581 5.7581 6.5190 6.5190 6.5199 6.5199 k = 0.5000 0.5726-0.0618 ( 4406 PWs) bands (ev): -19.1902 -19.1902 -19.1902 -19.1902 -12.2741 -12.2741 -12.2740 -12.2740 -8.0397 -8.0397 -8.0394 -8.0394 -5.3942 -5.3942 -5.3941 -5.3941 -2.7227 -2.7227 -2.7173 -2.7173 -2.1132 -2.1132 -2.1084 -2.1084 -1.4629 -1.4629 -1.4616 -1.4616 0.0764 0.0764 0.0803 0.0803 1.3232 1.3232 1.3259 1.3259 3.0719 3.0719 3.0727 3.0727 4.3545 4.3545 4.3547 4.3547 5.7678 5.7678 5.7684 5.7684 6.5067 6.5067 6.5075 6.5075 k = 0.5000 0.5756-0.0755 ( 4406 PWs) bands (ev): -19.1903 -19.1903 -19.1903 -19.1903 -12.2741 -12.2741 -12.2741 -12.2741 -8.0399 -8.0399 -8.0396 -8.0396 -5.3929 -5.3929 -5.3927 -5.3927 -2.7200 -2.7200 -2.7148 -2.7148 -2.1241 -2.1241 -2.1195 -2.1195 -1.4583 -1.4583 -1.4572 -1.4572 0.0778 0.0778 0.0814 0.0814 1.3320 1.3320 1.3345 1.3345 3.0821 3.0821 3.0829 3.0829 4.3320 4.3320 4.3321 4.3321 5.7773 5.7773 5.7777 5.7777 6.4960 6.4960 6.4967 6.4967 k = 0.5000 0.5756-0.0755 ( 4406 PWs) bands (ev): -19.1903 -19.1903 -19.1903 -19.1903 -12.2741 -12.2741 -12.2741 -12.2741 -8.0399 -8.0399 -8.0396 -8.0396 -5.3929 -5.3929 -5.3927 -5.3927 -2.7200 -2.7200 -2.7148 -2.7148 -2.1241 -2.1241 -2.1195 -2.1195 -1.4583 -1.4583 -1.4572 -1.4572 0.0778 0.0778 0.0814 0.0814 1.3320 1.3320 1.3345 1.3345 3.0821 3.0821 3.0829 3.0829 4.3320 4.3320 4.3321 4.3321 5.7773 5.7773 5.7777 5.7777 6.4960 6.4960 6.4967 6.4967 k = 0.5000 0.5710-0.0884 ( 4404 PWs) bands (ev): -19.1902 -19.1902 -19.1902 -19.1902 -12.2740 -12.2740 -12.2740 -12.2740 -8.0398 -8.0398 -8.0395 -8.0395 -5.3931 -5.3931 -5.3929 -5.3929 -2.7174 -2.7174 -2.7126 -2.7126 -2.1317 -2.1317 -2.1275 -2.1275 -1.4567 -1.4567 -1.4557 -1.4557 0.0796 0.0796 0.0828 0.0828 1.3395 1.3395 1.3418 1.3418 3.0870 3.0870 3.0877 3.0877 4.3106 4.3106 4.3108 4.3108 5.7871 5.7871 5.7876 5.7876 6.4929 6.4929 6.4935 6.4935 k = 0.5000 0.5664-0.1012 ( 4400 PWs) bands (ev): -19.1901 -19.1901 -19.1901 -19.1901 -12.2739 -12.2739 -12.2739 -12.2739 -8.0397 -8.0397 -8.0395 -8.0395 -5.3933 -5.3933 -5.3932 -5.3932 -2.7147 -2.7147 -2.7104 -2.7104 -2.1389 -2.1389 -2.1351 -2.1351 -1.4553 -1.4553 -1.4544 -1.4544 0.0813 0.0813 0.0841 0.0841 1.3467 1.3467 1.3488 1.3488 3.0913 3.0913 3.0920 3.0920 4.2908 4.2908 4.2910 4.2910 5.7958 5.7958 5.7963 5.7963 6.4903 6.4903 6.4909 6.4909 k = 0.5000 0.5618-0.1141 ( 4406 PWs) bands (ev): -19.1901 -19.1901 -19.1901 -19.1901 -12.2739 -12.2739 -12.2739 -12.2739 -8.0397 -8.0397 -8.0395 -8.0395 -5.3935 -5.3935 -5.3934 -5.3934 -2.7121 -2.7121 -2.7083 -2.7083 -2.1455 -2.1455 -2.1421 -2.1421 -1.4541 -1.4541 -1.4533 -1.4533 0.0828 0.0828 0.0853 0.0853 1.3535 1.3535 1.3553 1.3553 3.0951 3.0951 3.0957 3.0957 4.2728 4.2728 4.2730 4.2730 5.8035 5.8035 5.8039 5.8039 6.4882 6.4882 6.4888 6.4888 k = 0.5000 0.5571-0.1270 ( 4400 PWs) bands (ev): -19.1900 -19.1900 -19.1900 -19.1900 -12.2738 -12.2738 -12.2738 -12.2738 -8.0396 -8.0396 -8.0394 -8.0394 -5.3937 -5.3937 -5.3936 -5.3936 -2.7096 -2.7096 -2.7063 -2.7063 -2.1512 -2.1512 -2.1483 -2.1483 -1.4530 -1.4530 -1.4523 -1.4523 0.0842 0.0842 0.0863 0.0863 1.3597 1.3597 1.3612 1.3612 3.0983 3.0983 3.0989 3.0989 4.2571 4.2571 4.2573 4.2573 5.8100 5.8100 5.8104 5.8104 6.4867 6.4867 6.4872 6.4872 k = 0.5000 0.5525-0.1398 ( 4400 PWs) bands (ev): -19.1900 -19.1900 -19.1900 -19.1900 -12.2738 -12.2738 -12.2738 -12.2738 -8.0396 -8.0396 -8.0394 -8.0394 -5.3939 -5.3939 -5.3938 -5.3938 -2.7073 -2.7073 -2.7047 -2.7047 -2.1561 -2.1561 -2.1537 -2.1537 -1.4520 -1.4520 -1.4515 -1.4515 0.0854 0.0854 0.0871 0.0871 1.3650 1.3650 1.3663 1.3663 3.1010 3.1010 3.1014 3.1014 4.2439 4.2439 4.2440 4.2440 5.8153 5.8153 5.8157 5.8157 6.4855 6.4855 6.4859 6.4859 k = 0.5000 0.5479-0.1527 ( 4394 PWs) bands (ev): -19.1900 -19.1900 -19.1900 -19.1900 -12.2737 -12.2737 -12.2737 -12.2737 -8.0395 -8.0395 -8.0394 -8.0394 -5.3941 -5.3941 -5.3940 -5.3940 -2.7054 -2.7054 -2.7033 -2.7033 -2.1600 -2.1600 -2.1581 -2.1581 -1.4513 -1.4513 -1.4509 -1.4509 0.0865 0.0865 0.0878 0.0878 1.3694 1.3694 1.3704 1.3704 3.1030 3.1030 3.1034 3.1034 4.2334 4.2334 4.2336 4.2336 5.8195 5.8195 5.8198 5.8198 6.4846 6.4846 6.4850 6.4850 k = 0.5000 0.5433-0.1656 ( 4400 PWs) bands (ev): -19.1899 -19.1899 -19.1899 -19.1899 -12.2737 -12.2737 -12.2737 -12.2737 -8.0395 -8.0395 -8.0394 -8.0394 -5.3942 -5.3942 -5.3941 -5.3941 -2.7038 -2.7038 -2.7024 -2.7024 -2.1627 -2.1627 -2.1615 -2.1615 -1.4508 -1.4508 -1.4505 -1.4505 0.0873 0.0873 0.0881 0.0881 1.3727 1.3727 1.3733 1.3733 3.1045 3.1045 3.1048 3.1048 4.2258 4.2258 4.2259 4.2259 5.8224 5.8224 5.8227 5.8227 6.4841 6.4841 6.4843 6.4843 k = 0.5000 0.5387-0.1784 ( 4410 PWs) bands (ev): -19.1899 -19.1899 -19.1899 -19.1899 -12.2737 -12.2737 -12.2737 -12.2737 -8.0395 -8.0395 -8.0394 -8.0394 -5.3942 -5.3942 -5.3942 -5.3942 -2.7027 -2.7027 -2.7020 -2.7020 -2.1643 -2.1643 -2.1636 -2.1636 -1.4504 -1.4504 -1.4503 -1.4503 0.0878 0.0878 0.0883 0.0883 1.3747 1.3747 1.3751 1.3751 3.1054 3.1054 3.1056 3.1056 4.2212 4.2212 4.2212 4.2212 5.8242 5.8242 5.8243 5.8243 6.4838 6.4838 6.4839 6.4839 k = 0.5000 0.5341-0.1913 ( 4408 PWs) bands (ev): -19.1899 -19.1899 -19.1899 -19.1899 -12.2737 -12.2737 -12.2737 -12.2737 -8.0394 -8.0394 -8.0394 -8.0394 -5.3943 -5.3943 -5.3943 -5.3943 -2.7021 -2.7021 -2.7021 -2.7021 -2.1646 -2.1646 -2.1646 -2.1646 -1.4503 -1.4503 -1.4503 -1.4503 0.0882 0.0882 0.0882 0.0882 1.3756 1.3756 1.3756 1.3756 3.1058 3.1058 3.1058 3.1058 4.2197 4.2197 4.2197 4.2197 5.8249 5.8249 5.8249 5.8249 6.4837 6.4837 6.4837 6.4837 k = 0.5000 0.5341-0.1913 ( 4408 PWs) bands (ev): -19.1899 -19.1899 -19.1899 -19.1899 -12.2737 -12.2737 -12.2737 -12.2737 -8.0394 -8.0394 -8.0394 -8.0394 -5.3943 -5.3943 -5.3943 -5.3943 -2.7021 -2.7021 -2.7021 -2.7021 -2.1646 -2.1646 -2.1646 -2.1646 -1.4503 -1.4503 -1.4503 -1.4503 0.0882 0.0882 0.0882 0.0882 1.3756 1.3756 1.3756 1.3756 3.1058 3.1058 3.1058 3.1058 4.2197 4.2197 4.2197 4.2197 5.8249 5.8249 5.8249 5.8249 6.4837 6.4837 6.4837 6.4837 k = 0.4861 0.5341-0.1913 ( 4404 PWs) bands (ev): -19.1905 -19.1905 -19.1897 -19.1897 -12.2754 -12.2754 -12.2704 -12.2704 -8.0437 -8.0437 -8.0343 -8.0343 -5.3949 -5.3949 -5.3931 -5.3931 -2.7200 -2.7200 -2.6864 -2.6864 -2.1736 -2.1736 -2.1624 -2.1624 -1.4808 -1.4808 -1.4248 -1.4248 0.0677 0.0677 0.1116 0.1116 1.3671 1.3671 1.3873 1.3873 3.1051 3.1051 3.1171 3.1171 4.1947 4.1947 4.2450 4.2450 5.7974 5.7974 5.8507 5.8507 6.4531 6.4531 6.5155 6.5155 k = 0.4722 0.5341-0.1913 ( 4404 PWs) bands (ev): -19.1915 -19.1915 -19.1897 -19.1897 -12.2755 -12.2755 -12.2656 -12.2656 -8.0470 -8.0470 -8.0283 -8.0283 -5.3951 -5.3951 -5.3913 -5.3913 -2.7399 -2.7399 -2.6733 -2.6733 -2.1898 -2.1898 -2.1666 -2.1666 -1.5159 -1.5159 -1.4042 -1.4042 0.0502 0.0502 0.1375 0.1375 1.3622 1.3622 1.4022 1.4022 3.1151 3.1151 3.1390 3.1390 4.1704 4.1704 4.2706 4.2706 5.7682 5.7682 5.8745 5.8745 6.4239 6.4239 6.5483 6.5483 k = 0.4583 0.5341-0.1913 ( 4400 PWs) bands (ev): -19.1927 -19.1927 -19.1901 -19.1901 -12.2740 -12.2740 -12.2591 -12.2591 -8.0494 -8.0494 -8.0214 -8.0214 -5.3950 -5.3950 -5.3891 -5.3891 -2.7614 -2.7614 -2.6631 -2.6631 -2.2135 -2.2135 -2.1768 -2.1768 -1.5550 -1.5550 -1.3882 -1.3882 0.0358 0.0358 0.1652 0.1652 1.3611 1.3611 1.4199 1.4199 3.1357 3.1357 3.1711 3.1711 4.1469 4.1469 4.2961 4.2961 5.7377 5.7377 5.8963 5.8963 6.3962 6.3962 6.5819 6.5819 k = 0.4444 0.5341-0.1913 ( 4394 PWs) bands (ev): -19.1943 -19.1943 -19.1908 -19.1908 -12.2709 -12.2709 -12.2511 -12.2511 -8.0507 -8.0507 -8.0137 -8.0137 -5.3947 -5.3947 -5.3865 -5.3865 -2.7844 -2.7844 -2.6563 -2.6563 -2.2446 -2.2446 -2.1922 -2.1922 -1.5969 -1.5969 -1.3761 -1.3761 0.0240 0.0240 0.1939 0.1939 1.3639 1.3639 1.4401 1.4401 3.1663 3.1663 3.2128 3.2128 4.1245 4.1245 4.3216 4.3216 5.7059 5.7059 5.9160 5.9160 6.3703 6.3703 6.6163 6.6163 k = 0.4306 0.5341-0.1913 ( 4406 PWs) bands (ev): -19.1962 -19.1962 -19.1918 -19.1918 -12.2664 -12.2664 -12.2416 -12.2416 -8.0509 -8.0509 -8.0051 -8.0051 -5.3945 -5.3945 -5.3838 -5.3838 -2.8087 -2.8087 -2.6534 -2.6534 -2.2831 -2.2831 -2.2126 -2.2126 -1.6405 -1.6405 -1.3673 -1.3673 0.0143 0.0143 0.2226 0.2226 1.3709 1.3709 1.4628 1.4628 3.2065 3.2065 3.2637 3.2637 4.1034 4.1034 4.3468 4.3468 5.6730 5.6730 5.9333 5.9333 6.3463 6.3463 6.6513 6.6513 k = 0.4167 0.5341-0.1913 ( 4414 PWs) bands (ev): -19.1984 -19.1984 -19.1932 -19.1932 -12.2604 -12.2604 -12.2306 -12.2306 -8.0498 -8.0498 -7.9956 -7.9956 -5.3947 -5.3947 -5.3810 -5.3810 -2.8340 -2.8340 -2.6552 -2.6552 -2.3281 -2.3281 -2.2370 -2.2370 -1.6840 -1.6840 -1.3611 -1.3611 0.0063 0.0063 0.2506 0.2506 1.3822 1.3822 1.4875 1.4875 3.2556 3.2556 3.3230 3.3230 4.0839 4.0839 4.3715 4.3715 5.6393 5.6393 5.9482 5.9482 6.3245 6.3245 6.6869 6.6869 k = 0.4028 0.5341-0.1913 ( 4406 PWs) bands (ev): -19.2008 -19.2008 -19.1948 -19.1948 -12.2530 -12.2530 -12.2182 -12.2182 -8.0475 -8.0475 -7.9851 -7.9851 -5.3955 -5.3955 -5.3785 -5.3785 -2.8603 -2.8603 -2.6622 -2.6622 -2.3789 -2.3789 -2.2648 -2.2648 -1.7262 -1.7262 -1.3570 -1.3570 -0.0008 -0.0008 0.2771 0.2771 1.3978 1.3978 1.5142 1.5142 3.3126 3.3126 3.3900 3.3900 4.0664 4.0664 4.3957 4.3957 5.6049 5.6049 5.9607 5.9607 6.3051 6.3051 6.7231 6.7231 k = 0.3889 0.5341-0.1913 ( 4410 PWs) bands (ev): -19.2035 -19.2035 -19.1967 -19.1967 -12.2444 -12.2444 -12.2044 -12.2044 -8.0437 -8.0437 -7.9737 -7.9737 -5.3973 -5.3973 -5.3767 -5.3767 -2.8874 -2.8874 -2.6754 -2.6754 -2.4345 -2.4345 -2.2947 -2.2947 -1.7659 -1.7659 -1.3548 -1.3548 -0.0073 -0.0073 0.3012 0.3012 1.4178 1.4178 1.5425 1.5425 3.3765 3.3765 3.4637 3.4637 4.0512 4.0512 4.4191 4.4191 5.5699 5.5699 5.9705 5.9705 6.2883 6.2883 6.7599 6.7599 k = 0.3750 0.5341-0.1913 ( 4414 PWs) bands (ev): -19.2065 -19.2065 -19.1988 -19.1988 -12.2345 -12.2345 -12.1895 -12.1895 -8.0383 -8.0383 -7.9611 -7.9611 -5.4007 -5.4007 -5.3760 -5.3760 -2.9152 -2.9152 -2.6955 -2.6955 -2.4935 -2.4935 -2.3256 -2.3256 -1.8020 -1.8020 -1.3541 -1.3541 -0.0139 -0.0139 0.3226 0.3226 1.4421 1.4421 1.5722 1.5722 3.4461 3.4461 3.5432 3.5432 4.0388 4.0388 4.4417 4.4417 5.5345 5.5345 5.9778 5.9778 6.2742 6.2742 6.7973 6.7973 k = 0.3611 0.5341-0.1913 ( 4416 PWs) bands (ev): -19.2097 -19.2097 -19.2012 -19.2012 -12.2234 -12.2234 -12.1733 -12.1733 -8.0313 -8.0313 -7.9473 -7.9473 -5.4059 -5.4059 -5.3768 -5.3768 -2.9435 -2.9435 -2.7229 -2.7229 -2.5545 -2.5545 -2.3559 -2.3559 -1.8341 -1.8341 -1.3549 -1.3549 -0.0208 -0.0208 0.3406 0.3406 1.4707 1.4707 1.6031 1.6031 3.5199 3.5199 3.6277 3.6277 4.0301 4.0301 4.4633 4.4633 5.4988 5.4988 5.9823 5.9823 6.2630 6.2630 6.8353 6.8353 k = 0.3472 0.5341-0.1913 ( 4416 PWs) bands (ev): -19.2130 -19.2130 -19.2038 -19.2038 -12.2113 -12.2113 -12.1561 -12.1561 -8.0224 -8.0224 -7.9323 -7.9323 -5.4136 -5.4136 -5.3798 -5.3798 -2.9725 -2.9725 -2.7573 -2.7573 -2.6161 -2.6161 -2.3848 -2.3848 -1.8619 -1.8619 -1.3572 -1.3572 -0.0283 -0.0283 0.3551 0.3551 1.5035 1.5035 1.6348 1.6348 3.5961 3.5961 3.7161 3.7161 4.0259 4.0259 4.4838 4.4838 5.4629 5.4629 5.9840 5.9840 6.2550 6.2550 6.8739 6.8739 k = 0.3333 0.5341-0.1913 ( 4426 PWs) bands (ev): -19.2166 -19.2166 -19.2066 -19.2066 -12.1984 -12.1984 -12.1380 -12.1380 -8.0117 -8.0117 -7.9159 -7.9159 -5.4242 -5.4242 -5.3854 -5.3854 -3.0019 -3.0019 -2.7980 -2.7980 -2.6767 -2.6767 -2.4117 -2.4117 -1.8855 -1.8855 -1.3612 -1.3612 -0.0366 -0.0366 0.3659 0.3659 1.5402 1.5402 1.6672 1.6672 3.6722 3.6722 3.8075 3.8075 4.0283 4.0283 4.5031 4.5031 5.4267 5.4267 5.9829 5.9829 6.2502 6.2502 6.9129 6.9129 k = 0.3194 0.5341-0.1913 ( 4424 PWs) bands (ev): -19.2203 -19.2203 -19.2096 -19.2096 -12.1845 -12.1845 -12.1191 -12.1191 -7.9988 -7.9988 -7.8980 -7.8980 -5.4383 -5.4383 -5.3944 -5.3944 -3.0318 -3.0318 -2.8433 -2.8433 -2.7351 -2.7351 -2.4365 -2.4365 -1.9051 -1.9051 -1.3668 -1.3668 -0.0457 -0.0457 0.3728 0.3728 1.5808 1.5808 1.6999 1.6999 3.7444 3.7444 3.9009 3.9009 4.0403 4.0403 4.5210 4.5210 5.3904 5.3904 5.9790 5.9790 6.2487 6.2487 6.9521 6.9521 k = 0.3056 0.5341-0.1913 ( 4412 PWs) bands (ev): -19.2241 -19.2241 -19.2127 -19.2127 -12.1700 -12.1700 -12.0994 -12.0994 -7.9838 -7.9838 -7.8784 -7.8784 -5.4563 -5.4563 -5.4072 -5.4072 -3.0621 -3.0621 -2.8916 -2.8916 -2.7898 -2.7898 -2.4596 -2.4596 -1.9211 -1.9211 -1.3743 -1.3743 -0.0556 -0.0556 0.3759 0.3759 1.6249 1.6249 1.7327 1.7327 3.8073 3.8073 3.9954 3.9954 4.0667 4.0667 4.5376 4.5376 5.3540 5.3540 5.9722 5.9722 6.2507 6.2507 6.9909 6.9909 k = 0.2917 0.5341-0.1913 ( 4414 PWs) bands (ev): -19.2280 -19.2280 -19.2159 -19.2159 -12.1550 -12.1550 -12.0792 -12.0792 -7.9665 -7.9665 -7.8571 -7.8571 -5.4789 -5.4789 -5.4246 -5.4246 -3.0925 -3.0925 -2.9409 -2.9409 -2.8398 -2.8398 -2.4813 -2.4813 -1.9339 -1.9339 -1.3837 -1.3837 -0.0663 -0.0663 0.3752 0.3752 1.6723 1.6723 1.7652 1.7652 3.8560 3.8560 4.0895 4.0895 4.1123 4.1123 4.5525 4.5525 5.3174 5.3174 5.9624 5.9624 6.2561 6.2561 7.0286 7.0286 k = 0.2778 0.5341-0.1913 ( 4410 PWs) bands (ev): -19.2319 -19.2319 -19.2192 -19.2192 -12.1395 -12.1395 -12.0586 -12.0586 -7.9468 -7.9468 -7.8340 -7.8340 -5.5063 -5.5063 -5.4470 -5.4470 -3.1228 -3.1228 -2.9897 -2.9897 -2.8843 -2.8843 -2.5020 -2.5020 -1.9437 -1.9437 -1.3951 -1.3951 -0.0778 -0.0778 0.3709 0.3709 1.7227 1.7227 1.7973 1.7973 3.8906 3.8906 4.1729 4.1729 4.1863 4.1863 4.5657 4.5657 5.2807 5.2807 5.9497 5.9497 6.2648 6.2648 7.0641 7.0641 k = 0.2639 0.5341-0.1913 ( 4408 PWs) bands (ev): -19.2359 -19.2359 -19.2226 -19.2226 -12.1237 -12.1237 -12.0377 -12.0377 -7.9246 -7.9246 -7.8089 -7.8089 -5.5388 -5.5388 -5.4749 -5.4749 -3.1523 -3.1523 -3.0365 -3.0365 -2.9228 -2.9228 -2.5221 -2.5221 -1.9509 -1.9509 -1.4086 -1.4086 -0.0899 -0.0899 0.3631 0.3631 1.7759 1.7759 1.8286 1.8286 3.9162 3.9162 4.2499 4.2499 4.2781 4.2781 4.5770 4.5770 5.2440 5.2440 5.9341 5.9341 6.2766 6.2766 7.0958 7.0958 k = 0.2500 0.5341-0.1913 ( 4408 PWs) bands (ev): -19.2399 -19.2399 -19.2260 -19.2260 -12.1077 -12.1077 -12.0167 -12.0167 -7.8997 -7.8997 -7.7817 -7.7817 -5.5769 -5.5769 -5.5087 -5.5087 -3.1806 -3.1806 -3.0803 -3.0803 -2.9553 -2.9553 -2.5415 -2.5415 -1.9558 -1.9558 -1.4243 -1.4243 -0.1026 -0.1026 0.3520 0.3520 1.8315 1.8315 1.8588 1.8588 3.9378 3.9378 4.3334 4.3334 4.3687 4.3687 4.5864 4.5864 5.2073 5.2073 5.9157 5.9157 6.2911 6.2911 7.1221 7.1221 k = 0.2361 0.5341-0.1913 ( 4408 PWs) bands (ev): -19.2439 -19.2439 -19.2294 -19.2294 -12.0917 -12.0917 -11.9957 -11.9957 -7.8721 -7.8721 -7.7523 -7.7523 -5.6204 -5.6204 -5.5485 -5.5485 -3.2069 -3.2069 -3.1202 -3.1202 -2.9818 -2.9818 -2.5604 -2.5604 -1.9586 -1.9586 -1.4421 -1.4421 -0.1157 -0.1157 0.3380 0.3380 1.8875 1.8875 1.8895 1.8895 3.9587 3.9587 4.4206 4.4206 4.4566 4.4566 4.5936 4.5936 5.1709 5.1709 5.8944 5.8944 6.3080 6.3080 7.1408 7.1408 k = 0.2222 0.5341-0.1913 ( 4410 PWs) bands (ev): -19.2478 -19.2478 -19.2328 -19.2328 -12.0758 -12.0758 -11.9749 -11.9749 -7.8417 -7.8417 -7.7206 -7.7206 -5.6695 -5.6695 -5.5942 -5.5942 -3.2308 -3.2308 -3.1558 -3.1558 -3.0024 -3.0024 -2.5789 -2.5789 -1.9596 -1.9596 -1.4620 -1.4620 -0.1290 -0.1290 0.3213 0.3213 1.9154 1.9154 1.9488 1.9488 3.9806 3.9806 4.5097 4.5097 4.5408 4.5408 4.5989 4.5989 5.1352 5.1352 5.8704 5.8704 6.3266 6.3266 7.1500 7.1500 k = 0.2083 0.5341-0.1913 ( 4406 PWs) bands (ev): -19.2516 -19.2516 -19.2361 -19.2361 -12.0601 -12.0601 -11.9544 -11.9544 -7.8084 -7.8084 -7.6865 -7.6865 -5.7238 -5.7238 -5.6457 -5.6457 -3.2523 -3.2523 -3.1869 -3.1869 -3.0174 -3.0174 -2.5968 -2.5968 -1.9591 -1.9591 -1.4839 -1.4839 -0.1425 -0.1425 0.3024 0.3024 1.9413 1.9413 2.0097 2.0097 4.0044 4.0044 4.5934 4.5934 4.6025 4.6025 4.6266 4.6266 5.1006 5.1006 5.8438 5.8438 6.3463 6.3463 7.1480 7.1480 k = 0.1944 0.5341-0.1913 ( 4410 PWs) bands (ev): -19.2553 -19.2553 -19.2394 -19.2394 -12.0448 -12.0448 -11.9344 -11.9344 -7.7722 -7.7722 -7.6499 -7.6499 -5.7831 -5.7831 -5.7026 -5.7026 -3.2712 -3.2712 -3.2135 -3.2135 -3.0268 -3.0268 -2.6141 -2.6141 -1.9571 -1.9571 -1.5077 -1.5077 -0.1560 -0.1560 0.2815 0.2815 1.9656 1.9656 2.0716 2.0716 4.0305 4.0305 4.5964 4.5964 4.6903 4.6903 4.7016 4.7016 5.0680 5.0680 5.8148 5.8148 6.3663 6.3663 7.1339 7.1339 k = 0.1806 0.5341-0.1913 ( 4406 PWs) bands (ev): -19.2589 -19.2589 -19.2425 -19.2425 -12.0299 -12.0299 -11.9151 -11.9151 -7.7331 -7.7331 -7.6109 -7.6109 -5.8470 -5.8470 -5.7645 -5.7645 -3.2880 -3.2880 -3.2356 -3.2356 -3.0307 -3.0307 -2.6307 -2.6307 -1.9538 -1.9538 -1.5332 -1.5332 -0.1692 -0.1692 0.2591 0.2591 1.9879 1.9879 2.1341 2.1341 4.0588 4.0588 4.5919 4.5919 4.7709 4.7709 4.7825 4.7825 5.0389 5.0389 5.7836 5.7836 6.3859 6.3859 7.1076 7.1076 k = 0.1667 0.5341-0.1913 ( 4402 PWs) bands (ev): -19.2624 -19.2624 -19.2456 -19.2456 -12.0157 -12.0157 -11.8965 -11.8965 -7.6911 -7.6911 -7.5693 -7.5693 -5.9149 -5.9149 -5.8307 -5.8307 -3.3028 -3.3028 -3.2537 -3.2537 -3.0295 -3.0295 -2.6466 -2.6466 -1.9495 -1.9495 -1.5602 -1.5602 -0.1822 -0.1822 0.2357 0.2357 2.0084 2.0084 2.1967 2.1967 4.0895 4.0895 4.5832 4.5832 4.8343 4.8343 4.8724 4.8724 5.0166 5.0166 5.7505 5.7505 6.4043 6.4043 7.0696 7.0696 k = 0.1528 0.5341-0.1913 ( 4408 PWs) bands (ev): -19.2656 -19.2656 -19.2484 -19.2484 -12.0022 -12.0022 -11.8788 -11.8788 -7.6463 -7.6463 -7.5252 -7.5252 -5.9862 -5.9862 -5.9006 -5.9006 -3.3161 -3.3161 -3.2680 -3.2680 -3.0234 -3.0234 -2.6616 -2.6616 -1.9444 -1.9444 -1.5883 -1.5883 -0.1948 -0.1948 0.2116 0.2116 2.0270 2.0270 2.2589 2.2589 4.1222 4.1222 4.5704 4.5704 4.8810 4.8810 4.9624 4.9624 5.0096 5.0096 5.7157 5.7157 6.4208 6.4208 7.0211 7.0211 k = 0.1389 0.5341-0.1913 ( 4416 PWs) bands (ev): -19.2687 -19.2687 -19.2511 -19.2511 -11.9894 -11.9894 -11.8622 -11.8622 -7.5986 -7.5986 -7.4785 -7.4785 -6.0603 -6.0603 -5.9733 -5.9733 -3.3280 -3.3280 -3.2790 -3.2790 -3.0131 -3.0131 -2.6758 -2.6758 -1.9385 -1.9385 -1.6174 -1.6174 -0.2067 -0.2067 0.1873 0.1873 2.0437 2.0437 2.3200 2.3200 4.1565 4.1565 4.5535 4.5535 4.8987 4.8987 5.0302 5.0302 5.0528 5.0528 5.6798 5.6798 6.4349 6.4349 6.9638 6.9638 k = 0.1250 0.5341-0.1913 ( 4422 PWs) bands (ev): -19.2715 -19.2715 -19.2537 -19.2537 -11.9776 -11.9776 -11.8468 -11.8468 -7.5482 -7.5482 -7.4295 -7.4295 -6.1365 -6.1365 -6.0482 -6.0482 -3.3388 -3.3388 -3.2872 -3.2872 -2.9992 -2.9992 -2.6889 -2.6889 -1.9322 -1.9322 -1.6468 -1.6468 -0.2179 -0.2179 0.1633 0.1633 2.0585 2.0585 2.3795 2.3795 4.1920 4.1920 4.5328 4.5328 4.8946 4.8946 5.0727 5.0727 5.1421 5.1421 5.6431 5.6431 6.4464 6.4464 6.8990 6.8990 k = 0.1111 0.5341-0.1913 ( 4428 PWs) bands (ev): -19.2741 -19.2741 -19.2560 -19.2560 -11.9668 -11.9668 -11.8327 -11.8327 -7.4954 -7.4954 -7.3783 -7.3783 -6.2139 -6.2139 -6.1244 -6.1244 -3.3485 -3.3485 -3.2931 -3.2931 -2.9825 -2.9825 -2.7009 -2.7009 -1.9257 -1.9257 -1.6760 -1.6760 -0.2283 -0.2283 0.1402 0.1402 2.0715 2.0715 2.4366 2.4366 4.2279 4.2279 4.5090 4.5090 4.8844 4.8844 5.1202 5.1202 5.2309 5.2309 5.6066 5.6066 6.4550 6.4550 6.8286 6.8286 k = 0.0972 0.5341-0.1913 ( 4424 PWs) bands (ev): -19.2764 -19.2764 -19.2580 -19.2580 -11.9571 -11.9571 -11.8200 -11.8200 -7.4405 -7.4405 -7.3251 -7.3251 -6.2918 -6.2918 -6.2010 -6.2010 -3.3572 -3.3572 -3.2971 -3.2971 -2.9641 -2.9641 -2.7117 -2.7117 -1.9192 -1.9192 -1.7046 -1.7046 -0.2377 -0.2377 0.1184 0.1184 2.0827 2.0827 2.4904 2.4904 4.2636 4.2636 4.4832 4.4832 4.8740 4.8740 5.1664 5.1664 5.3187 5.3187 5.5709 5.5709 6.4609 6.4609 6.7539 6.7539 k = 0.0833 0.5341-0.1913 ( 4422 PWs) bands (ev): -19.2785 -19.2785 -19.2599 -19.2599 -11.9485 -11.9485 -11.8087 -11.8087 -7.3839 -7.3839 -7.2703 -7.2703 -6.3693 -6.3693 -6.2771 -6.2771 -3.3647 -3.3647 -3.2996 -3.2996 -2.9449 -2.9449 -2.7213 -2.7213 -1.9129 -1.9129 -1.7317 -1.7317 -0.2461 -0.2461 0.0983 0.0983 2.0922 2.0922 2.5401 2.5401 4.2981 4.2981 4.4568 4.4568 4.8650 4.8650 5.2089 5.2089 5.4041 5.4041 5.5377 5.5377 6.4643 6.4643 6.6768 6.6768 k = 0.0694 0.5341-0.1913 ( 4426 PWs) bands (ev): -19.2802 -19.2802 -19.2614 -19.2614 -11.9411 -11.9411 -11.7991 -11.7991 -7.3264 -7.3264 -7.2148 -7.2148 -6.4451 -6.4451 -6.3515 -6.3515 -3.3713 -3.3713 -3.3010 -3.3010 -2.9261 -2.9261 -2.7295 -2.7295 -1.9070 -1.9070 -1.7567 -1.7567 -0.2533 -0.2533 0.0805 0.0805 2.1002 2.1002 2.5846 2.5846 4.3304 4.3304 4.4310 4.4310 4.8578 4.8578 5.2465 5.2465 5.4755 5.4755 5.5185 5.5185 6.4657 6.4657 6.5989 6.5989 k = 0.0556 0.5341-0.1913 ( 4424 PWs) bands (ev): -19.2817 -19.2817 -19.2627 -19.2627 -11.9350 -11.9350 -11.7911 -11.7911 -7.2692 -7.2692 -7.1597 -7.1597 -6.5178 -6.5178 -6.4226 -6.4226 -3.3767 -3.3767 -3.3017 -3.3017 -2.9087 -2.9087 -2.7364 -2.7364 -1.9019 -1.9019 -1.7788 -1.7788 -0.2593 -0.2593 0.0653 0.0653 2.1065 2.1065 2.6229 2.6229 4.3594 4.3594 4.4075 4.4075 4.8523 4.8523 5.2784 5.2784 5.4688 5.4688 5.5774 5.5774 6.4657 6.4657 6.5226 6.5226 k = 0.0417 0.5341-0.1913 ( 4424 PWs) bands (ev): -19.2828 -19.2828 -19.2638 -19.2638 -11.9302 -11.9302 -11.7848 -11.7848 -7.2146 -7.2146 -7.1072 -7.1072 -6.5847 -6.5847 -6.4879 -6.4879 -3.3809 -3.3809 -3.3020 -3.3020 -2.8939 -2.8939 -2.7417 -2.7417 -1.8977 -1.8977 -1.7970 -1.7970 -0.2641 -0.2641 0.0531 0.0531 2.1114 2.1114 2.6541 2.6541 4.3834 4.3834 4.3877 4.3877 4.8482 4.8482 5.3039 5.3039 5.4466 5.4466 5.6500 5.6500 6.4509 6.4509 6.4649 6.4649 k = 0.0278 0.5341-0.1913 ( 4426 PWs) bands (ev): -19.2836 -19.2836 -19.2645 -19.2645 -11.9268 -11.9268 -11.7803 -11.7803 -7.1664 -7.1664 -7.0609 -7.0609 -6.6419 -6.6419 -6.5435 -6.5435 -3.3840 -3.3840 -3.3020 -3.3020 -2.8824 -2.8824 -2.7456 -2.7456 -1.8946 -1.8946 -1.8107 -1.8107 -0.2675 -0.2675 0.0441 0.0441 2.1149 2.1149 2.6771 2.6771 4.3721 4.3721 4.4023 4.4023 4.8454 4.8454 5.3226 5.3226 5.4289 5.4289 5.7128 5.7128 6.3894 6.3894 6.4636 6.4636 k = 0.0139 0.5341-0.1913 ( 4420 PWs) bands (ev): -19.2841 -19.2841 -19.2649 -19.2649 -11.9247 -11.9247 -11.7775 -11.7775 -7.1313 -7.1313 -7.0273 -7.0273 -6.6825 -6.6825 -6.5827 -6.5827 -3.3858 -3.3858 -3.3019 -3.3019 -2.8753 -2.8753 -2.7479 -2.7479 -1.8926 -1.8926 -1.8192 -1.8192 -0.2696 -0.2696 0.0386 0.0386 2.1169 2.1169 2.6913 2.6913 4.3625 4.3625 4.4139 4.4139 4.8438 4.8438 5.3338 5.3338 5.4178 5.4178 5.7573 5.7573 6.3457 6.3457 6.4627 6.4627 k = 0.0000 0.5341-0.1913 ( 4422 PWs) bands (ev): -19.2843 -19.2843 -19.2651 -19.2651 -11.9240 -11.9240 -11.7766 -11.7766 -7.1180 -7.1180 -7.0146 -7.0146 -6.6976 -6.6976 -6.5973 -6.5973 -3.3864 -3.3864 -3.3019 -3.3019 -2.8728 -2.8728 -2.7487 -2.7487 -1.8920 -1.8920 -1.8220 -1.8220 -0.2702 -0.2702 0.0368 0.0368 2.1176 2.1176 2.6961 2.6961 4.3593 4.3593 4.4178 4.4178 4.8433 4.8433 5.3376 5.3376 5.4140 5.4140 5.7737 5.7737 6.3295 6.3295 6.4624 6.4624 k = 0.0000 0.5341-0.1913 ( 4422 PWs) bands (ev): -19.2843 -19.2843 -19.2651 -19.2651 -11.9240 -11.9240 -11.7766 -11.7766 -7.1180 -7.1180 -7.0146 -7.0146 -6.6976 -6.6976 -6.5973 -6.5973 -3.3864 -3.3864 -3.3019 -3.3019 -2.8728 -2.8728 -2.7487 -2.7487 -1.8920 -1.8920 -1.8220 -1.8220 -0.2702 -0.2702 0.0368 0.0368 2.1176 2.1176 2.6961 2.6961 4.3593 4.3593 4.4178 4.4178 4.8433 4.8433 5.3376 5.3376 5.4140 5.4140 5.7737 5.7737 6.3295 6.3295 6.4624 6.4624 k = 0.0000 0.5387-0.1784 ( 4424 PWs) bands (ev): -19.2842 -19.2842 -19.2651 -19.2651 -11.9239 -11.9239 -11.7767 -11.7767 -7.1179 -7.1179 -7.0147 -7.0147 -6.6978 -6.6978 -6.5973 -6.5973 -3.3855 -3.3855 -3.3014 -3.3014 -2.8739 -2.8739 -2.7483 -2.7483 -1.8928 -1.8928 -1.8222 -1.8222 -0.2700 -0.2700 0.0368 0.0368 2.1184 2.1184 2.6959 2.6959 4.3586 4.3586 4.4153 4.4153 4.8460 4.8460 5.3378 5.3378 5.4143 5.4143 5.7746 5.7746 6.3245 6.3245 6.4656 6.4656 k = 0.0000 0.5433-0.1656 ( 4429 PWs) bands (ev): -19.2841 -19.2841 -19.2653 -19.2653 -11.9237 -11.9237 -11.7769 -11.7769 -7.1175 -7.1175 -7.0151 -7.0151 -6.6983 -6.6983 -6.5972 -6.5972 -3.3827 -3.3827 -3.2997 -3.2997 -2.8770 -2.8770 -2.7472 -2.7472 -1.8953 -1.8953 -1.8227 -1.8227 -0.2692 -0.2692 0.0368 0.0368 2.1209 2.1209 2.6953 2.6953 4.3566 4.3566 4.4079 4.4079 4.8542 4.8542 5.3384 5.3384 5.4151 5.4151 5.7770 5.7770 6.3110 6.3110 6.4742 6.4742 k = 0.0000 0.5479-0.1527 ( 4426 PWs) bands (ev): -19.2839 -19.2839 -19.2655 -19.2655 -11.9233 -11.9233 -11.7772 -11.7772 -7.1170 -7.1170 -7.0156 -7.0156 -6.6992 -6.6992 -6.5970 -6.5970 -3.3783 -3.3783 -3.2967 -3.2967 -2.8820 -2.8820 -2.7455 -2.7455 -1.8993 -1.8993 -1.8236 -1.8236 -0.2679 -0.2679 0.0368 0.0368 2.1251 2.1251 2.6942 2.6942 4.3533 4.3533 4.3963 4.3963 4.8670 4.8670 5.3393 5.3393 5.4163 5.4163 5.7810 5.7810 6.2914 6.2914 6.4856 6.4856 k = 0.0000 0.5525-0.1398 ( 4424 PWs) bands (ev): -19.2837 -19.2837 -19.2659 -19.2659 -11.9228 -11.9228 -11.7777 -11.7777 -7.1162 -7.1162 -7.0164 -7.0164 -6.7005 -6.7005 -6.5969 -6.5969 -3.3723 -3.3723 -3.2924 -3.2924 -2.8885 -2.8885 -2.7437 -2.7437 -1.9047 -1.9047 -1.8247 -1.8247 -0.2660 -0.2660 0.0368 0.0368 2.1308 2.1308 2.6927 2.6927 4.3487 4.3487 4.3814 4.3814 4.8837 4.8837 5.3406 5.3406 5.4180 5.4180 5.7867 5.7867 6.2676 6.2676 6.4979 6.4979 k = 0.0000 0.5571-0.1270 ( 4422 PWs) bands (ev): -19.2833 -19.2833 -19.2663 -19.2663 -11.9221 -11.9221 -11.7783 -11.7783 -7.1153 -7.1153 -7.0174 -7.0174 -6.7021 -6.7021 -6.5966 -6.5966 -3.3651 -3.3651 -3.2864 -3.2864 -2.8964 -2.8964 -2.7421 -2.7421 -1.9114 -1.9114 -1.8262 -1.8262 -0.2637 -0.2637 0.0368 0.0368 2.1381 2.1381 2.6906 2.6906 4.3428 4.3428 4.3641 4.3641 4.9034 4.9034 5.3423 5.3423 5.4202 5.4202 5.7939 5.7939 6.2410 6.2410 6.5099 6.5099 k = 0.0000 0.5618-0.1141 ( 4424 PWs) bands (ev): -19.2829 -19.2829 -19.2668 -19.2668 -11.9212 -11.9212 -11.7791 -11.7791 -7.1141 -7.1141 -7.0186 -7.0186 -6.7040 -6.7040 -6.5964 -6.5964 -3.3571 -3.3571 -3.2784 -3.2784 -2.9053 -2.9053 -2.7410 -2.7410 -1.9192 -1.9192 -1.8280 -1.8280 -0.2609 -0.2609 0.0367 0.0367 2.1469 2.1469 2.6880 2.6880 4.3358 4.3358 4.3454 4.3454 4.9253 4.9253 5.3444 5.3444 5.4225 5.4225 5.8026 5.8026 6.2123 6.2123 6.5210 6.5210 k = 0.0000 0.5664-0.1012 ( 4422 PWs) bands (ev): -19.2824 -19.2824 -19.2674 -19.2674 -11.9202 -11.9202 -11.7799 -11.7799 -7.1127 -7.1127 -7.0201 -7.0201 -6.7061 -6.7061 -6.5960 -6.5960 -3.3487 -3.3487 -3.2682 -3.2682 -2.9151 -2.9151 -2.7408 -2.7408 -1.9277 -1.9277 -1.8300 -1.8300 -0.2576 -0.2576 0.0366 0.0366 2.1570 2.1570 2.6848 2.6848 4.3252 4.3252 4.3284 4.3284 4.9486 4.9486 5.3470 5.3470 5.4253 5.4253 5.8129 5.8129 6.1820 6.1820 6.5307 6.5307 k = 0.0000 0.5710-0.0884 ( 4419 PWs) bands (ev): -19.2819 -19.2819 -19.2681 -19.2681 -11.9191 -11.9191 -11.7809 -11.7809 -7.1111 -7.1111 -7.0218 -7.0218 -6.7085 -6.7085 -6.5957 -6.5957 -3.3403 -3.3403 -3.2555 -3.2555 -2.9255 -2.9255 -2.7418 -2.7418 -1.9367 -1.9367 -1.8323 -1.8323 -0.2538 -0.2538 0.0365 0.0365 2.1683 2.1683 2.6809 2.6809 4.3057 4.3057 4.3191 4.3191 4.9730 4.9730 5.3500 5.3500 5.4280 5.4280 5.8246 5.8246 6.1504 6.1504 6.5388 6.5388 k = 0.0000 0.5756-0.0755 ( 4422 PWs) bands (ev): -19.2813 -19.2813 -19.2689 -19.2689 -11.9178 -11.9178 -11.7821 -11.7821 -7.1094 -7.1094 -7.0237 -7.0237 -6.7110 -6.7110 -6.5953 -6.5953 -3.3321 -3.3321 -3.2400 -3.2400 -2.9364 -2.9364 -2.7443 -2.7443 -1.9459 -1.9459 -1.8348 -1.8348 -0.2496 -0.2496 0.0362 0.0362 2.1809 2.1809 2.6762 2.6762 4.2863 4.2863 4.3094 4.3094 4.9978 4.9978 5.3535 5.3535 5.4307 5.4307 5.8376 5.8376 6.1179 6.1179 6.5452 6.5452 k = 0.5000 0.4927 0.3070 ( 4406 PWs) bands (ev): -19.1903 -19.1903 -19.1903 -19.1903 -12.2741 -12.2741 -12.2741 -12.2741 -8.0399 -8.0399 -8.0396 -8.0396 -5.3929 -5.3929 -5.3927 -5.3927 -2.7200 -2.7200 -2.7148 -2.7148 -2.1241 -2.1241 -2.1195 -2.1195 -1.4583 -1.4583 -1.4572 -1.4572 0.0778 0.0778 0.0814 0.0814 1.3320 1.3320 1.3345 1.3345 3.0821 3.0821 3.0829 3.0829 4.3320 4.3320 4.3321 4.3321 5.7773 5.7773 5.7777 5.7777 6.4960 6.4960 6.4967 6.4967 k = 0.5000 0.4786 0.3070 ( 4400 PWs) bands (ev): -19.1906 -19.1906 -19.1906 -19.1906 -12.2744 -12.2744 -12.2743 -12.2743 -8.0403 -8.0403 -8.0400 -8.0400 -5.3903 -5.3903 -5.3901 -5.3901 -2.7191 -2.7191 -2.7137 -2.7137 -2.1276 -2.1276 -2.1228 -2.1228 -1.4540 -1.4540 -1.4529 -1.4529 0.0772 0.0772 0.0808 0.0808 1.3340 1.3340 1.3366 1.3366 3.0894 3.0894 3.0900 3.0900 4.3341 4.3341 4.3343 4.3343 5.7732 5.7732 5.7733 5.7733 6.4855 6.4855 6.4860 6.4860 k = 0.5000 0.4645 0.3070 ( 4402 PWs) bands (ev): -19.1909 -19.1909 -19.1909 -19.1909 -12.2747 -12.2747 -12.2747 -12.2747 -8.0407 -8.0407 -8.0404 -8.0404 -5.3877 -5.3877 -5.3876 -5.3876 -2.7172 -2.7172 -2.7115 -2.7115 -2.1305 -2.1305 -2.1256 -2.1256 -1.4499 -1.4499 -1.4488 -1.4488 0.0767 0.0767 0.0804 0.0804 1.3372 1.3372 1.3399 1.3399 3.0962 3.0962 3.0968 3.0968 4.3354 4.3354 4.3358 4.3358 5.7677 5.7677 5.7681 5.7681 6.4760 6.4760 6.4763 6.4763 k = 0.5000 0.4504 0.3070 ( 4406 PWs) bands (ev): -19.1914 -19.1914 -19.1914 -19.1914 -12.2751 -12.2751 -12.2751 -12.2751 -8.0410 -8.0410 -8.0407 -8.0407 -5.3852 -5.3852 -5.3851 -5.3851 -2.7142 -2.7142 -2.7084 -2.7084 -2.1330 -2.1330 -2.1278 -2.1278 -1.4460 -1.4460 -1.4449 -1.4449 0.0763 0.0763 0.0801 0.0801 1.3416 1.3416 1.3443 1.3443 3.1027 3.1027 3.1032 3.1032 4.3359 4.3359 4.3365 4.3365 5.7612 5.7612 5.7619 5.7619 6.4677 6.4677 6.4677 6.4677 k = 0.5000 0.4363 0.3070 ( 4412 PWs) bands (ev): -19.1919 -19.1919 -19.1919 -19.1919 -12.2756 -12.2756 -12.2756 -12.2756 -8.0414 -8.0414 -8.0410 -8.0410 -5.3828 -5.3828 -5.3827 -5.3827 -2.7103 -2.7103 -2.7042 -2.7042 -2.1348 -2.1348 -2.1294 -2.1294 -1.4425 -1.4425 -1.4414 -1.4414 0.0761 0.0761 0.0800 0.0800 1.3472 1.3472 1.3500 1.3500 3.1086 3.1086 3.1090 3.1090 4.3356 4.3356 4.3364 4.3364 5.7536 5.7536 5.7546 5.7546 6.4604 6.4604 6.4606 6.4606 k = 0.5000 0.4223 0.3070 ( 4412 PWs) bands (ev): -19.1925 -19.1925 -19.1925 -19.1925 -12.2761 -12.2761 -12.2761 -12.2761 -8.0416 -8.0416 -8.0413 -8.0413 -5.3806 -5.3806 -5.3804 -5.3804 -2.7054 -2.7054 -2.6991 -2.6991 -2.1360 -2.1360 -2.1304 -2.1304 -1.4393 -1.4393 -1.4382 -1.4382 0.0761 0.0761 0.0799 0.0799 1.3541 1.3541 1.3569 1.3569 3.1139 3.1139 3.1142 3.1142 4.3346 4.3346 4.3357 4.3357 5.7449 5.7449 5.7463 5.7463 6.4545 6.4545 6.4549 6.4549 k = 0.5000 0.4082 0.3070 ( 4408 PWs) bands (ev): -19.1932 -19.1932 -19.1931 -19.1931 -12.2767 -12.2767 -12.2767 -12.2767 -8.0418 -8.0418 -8.0415 -8.0415 -5.3784 -5.3784 -5.3783 -5.3783 -2.6995 -2.6995 -2.6929 -2.6929 -2.1366 -2.1366 -2.1308 -2.1308 -1.4364 -1.4364 -1.4354 -1.4354 0.0761 0.0761 0.0800 0.0800 1.3621 1.3621 1.3650 1.3650 3.1186 3.1186 3.1188 3.1188 4.3329 4.3329 4.3342 4.3342 5.7352 5.7352 5.7370 5.7370 6.4501 6.4501 6.4507 6.4507 k = 0.5000 0.3941 0.3070 ( 4410 PWs) bands (ev): -19.1939 -19.1939 -19.1939 -19.1939 -12.2773 -12.2773 -12.2773 -12.2773 -8.0420 -8.0420 -8.0416 -8.0416 -5.3765 -5.3765 -5.3763 -5.3763 -2.6926 -2.6926 -2.6859 -2.6859 -2.1364 -2.1364 -2.1304 -2.1304 -1.4340 -1.4340 -1.4330 -1.4330 0.0762 0.0762 0.0801 0.0801 1.3713 1.3713 1.3742 1.3742 3.1226 3.1226 3.1227 3.1227 4.3305 4.3305 4.3320 4.3320 5.7243 5.7243 5.7264 5.7264 6.4474 6.4474 6.4482 6.4482 k = 0.5000 0.3800 0.3070 ( 4414 PWs) bands (ev): -19.1947 -19.1947 -19.1946 -19.1946 -12.2780 -12.2780 -12.2780 -12.2780 -8.0421 -8.0421 -8.0417 -8.0417 -5.3747 -5.3747 -5.3745 -5.3745 -2.6849 -2.6849 -2.6779 -2.6779 -2.1356 -2.1356 -2.1294 -2.1294 -1.4320 -1.4320 -1.4310 -1.4310 0.0763 0.0763 0.0803 0.0803 1.3816 1.3816 1.3846 1.3846 3.1258 3.1258 3.1259 3.1259 4.3275 4.3275 4.3292 4.3292 5.7123 5.7123 5.7145 5.7145 6.4464 6.4464 6.4474 6.4474 k = 0.5000 0.3660 0.3070 ( 4418 PWs) bands (ev): -19.1955 -19.1955 -19.1955 -19.1955 -12.2788 -12.2788 -12.2788 -12.2788 -8.0421 -8.0421 -8.0417 -8.0417 -5.3732 -5.3732 -5.3730 -5.3730 -2.6762 -2.6762 -2.6690 -2.6690 -2.1341 -2.1341 -2.1277 -2.1277 -1.4304 -1.4304 -1.4294 -1.4294 0.0765 0.0765 0.0804 0.0804 1.3930 1.3930 1.3960 1.3960 3.1282 3.1282 3.1283 3.1283 4.3240 4.3240 4.3258 4.3258 5.6989 5.6989 5.7014 5.7014 6.4473 6.4473 6.4484 6.4484 k = 0.5000 0.3519 0.3070 ( 4424 PWs) bands (ev): -19.1964 -19.1964 -19.1963 -19.1963 -12.2796 -12.2796 -12.2796 -12.2796 -8.0421 -8.0421 -8.0417 -8.0417 -5.3719 -5.3719 -5.3717 -5.3717 -2.6668 -2.6668 -2.6594 -2.6594 -2.1320 -2.1320 -2.1254 -2.1254 -1.4293 -1.4293 -1.4282 -1.4282 0.0767 0.0767 0.0806 0.0806 1.4054 1.4054 1.4084 1.4084 3.1299 3.1299 3.1299 3.1299 4.3201 4.3201 4.3220 4.3220 5.6843 5.6843 5.6869 5.6869 6.4500 6.4500 6.4512 6.4512 k = 0.5000 0.3378 0.3070 ( 4414 PWs) bands (ev): -19.1973 -19.1973 -19.1972 -19.1972 -12.2804 -12.2804 -12.2804 -12.2804 -8.0420 -8.0420 -8.0416 -8.0416 -5.3708 -5.3708 -5.3706 -5.3706 -2.6565 -2.6565 -2.6489 -2.6489 -2.1292 -2.1292 -2.1224 -2.1224 -1.4286 -1.4286 -1.4275 -1.4275 0.0768 0.0768 0.0808 0.0808 1.4188 1.4188 1.4218 1.4218 3.1307 3.1307 3.1307 3.1307 4.3159 4.3159 4.3179 4.3179 5.6683 5.6683 5.6709 5.6709 6.4547 6.4547 6.4560 6.4560 k = 0.5000 0.3237 0.3070 ( 4414 PWs) bands (ev): -19.1982 -19.1982 -19.1982 -19.1982 -12.2813 -12.2813 -12.2813 -12.2813 -8.0418 -8.0418 -8.0414 -8.0414 -5.3699 -5.3699 -5.3697 -5.3697 -2.6455 -2.6455 -2.6377 -2.6377 -2.1259 -2.1259 -2.1188 -2.1188 -1.4283 -1.4283 -1.4273 -1.4273 0.0770 0.0770 0.0809 0.0809 1.4331 1.4331 1.4361 1.4361 3.1307 3.1307 3.1308 3.1308 4.3115 4.3115 4.3136 4.3136 5.6508 5.6508 5.6534 5.6534 6.4613 6.4613 6.4626 6.4626 k = 0.5000 0.3097 0.3070 ( 4412 PWs) bands (ev): -19.1992 -19.1992 -19.1992 -19.1992 -12.2822 -12.2822 -12.2822 -12.2822 -8.0415 -8.0415 -8.0411 -8.0411 -5.3693 -5.3693 -5.3691 -5.3691 -2.6338 -2.6338 -2.6258 -2.6258 -2.1219 -2.1219 -2.1147 -2.1147 -1.4286 -1.4286 -1.4275 -1.4275 0.0770 0.0770 0.0810 0.0810 1.4482 1.4482 1.4512 1.4512 3.1299 3.1299 3.1301 3.1301 4.3071 4.3071 4.3092 4.3092 5.6318 5.6318 5.6344 5.6344 6.4697 6.4697 6.4710 6.4710 k = 0.5000 0.2956 0.3070 ( 4412 PWs) bands (ev): -19.2002 -19.2002 -19.2002 -19.2002 -12.2831 -12.2831 -12.2831 -12.2831 -8.0412 -8.0412 -8.0408 -8.0408 -5.3689 -5.3689 -5.3687 -5.3687 -2.6215 -2.6215 -2.6133 -2.6133 -2.1175 -2.1175 -2.1101 -2.1101 -1.4292 -1.4292 -1.4281 -1.4281 0.0770 0.0770 0.0809 0.0809 1.4640 1.4640 1.4670 1.4670 3.1284 3.1284 3.1287 3.1287 4.3027 4.3027 4.3049 4.3049 5.6113 5.6113 5.6139 5.6139 6.4799 6.4799 6.4812 6.4812 k = 0.5000 0.2815 0.3070 ( 4406 PWs) bands (ev): -19.2012 -19.2012 -19.2012 -19.2012 -12.2840 -12.2840 -12.2840 -12.2840 -8.0408 -8.0408 -8.0404 -8.0404 -5.3688 -5.3688 -5.3686 -5.3686 -2.6087 -2.6087 -2.6003 -2.6003 -2.1125 -2.1125 -2.1049 -2.1049 -1.4303 -1.4303 -1.4292 -1.4292 0.0768 0.0768 0.0807 0.0807 1.4805 1.4805 1.4834 1.4834 3.1263 3.1263 3.1266 3.1266 4.2986 4.2986 4.3007 4.3007 5.5893 5.5893 5.5917 5.5917 6.4918 6.4918 6.4930 6.4930 k = 0.5000 0.2674 0.3070 ( 4412 PWs) bands (ev): -19.2022 -19.2022 -19.2022 -19.2022 -12.2850 -12.2850 -12.2850 -12.2850 -8.0404 -8.0404 -8.0400 -8.0400 -5.3688 -5.3688 -5.3686 -5.3686 -2.5954 -2.5954 -2.5869 -2.5869 -2.1071 -2.1071 -2.0994 -2.0994 -1.4318 -1.4318 -1.4307 -1.4307 0.0766 0.0766 0.0805 0.0805 1.4974 1.4974 1.5003 1.5003 3.1235 3.1235 3.1238 3.1238 4.2948 4.2948 4.2969 4.2969 5.5659 5.5659 5.5681 5.5681 6.5051 6.5051 6.5063 6.5063 k = 0.5000 0.2534 0.3070 ( 4416 PWs) bands (ev): -19.2032 -19.2032 -19.2032 -19.2032 -12.2859 -12.2859 -12.2859 -12.2859 -8.0399 -8.0399 -8.0395 -8.0395 -5.3691 -5.3691 -5.3689 -5.3689 -2.5819 -2.5819 -2.5732 -2.5732 -2.1014 -2.1014 -2.0935 -2.0935 -1.4337 -1.4337 -1.4325 -1.4325 0.0762 0.0762 0.0800 0.0800 1.5147 1.5147 1.5176 1.5176 3.1201 3.1201 3.1205 3.1205 4.2917 4.2917 4.2937 4.2937 5.5410 5.5410 5.5430 5.5430 6.5198 6.5198 6.5209 6.5209 k = 0.5000 0.2393 0.3070 ( 4418 PWs) bands (ev): -19.2042 -19.2042 -19.2042 -19.2042 -12.2869 -12.2869 -12.2869 -12.2869 -8.0393 -8.0393 -8.0389 -8.0389 -5.3696 -5.3696 -5.3693 -5.3693 -2.5681 -2.5681 -2.5592 -2.5592 -2.0953 -2.0953 -2.0873 -2.0873 -1.4359 -1.4359 -1.4348 -1.4348 0.0757 0.0757 0.0795 0.0795 1.5323 1.5323 1.5351 1.5351 3.1163 3.1163 3.1167 3.1167 4.2892 4.2892 4.2911 4.2911 5.5148 5.5148 5.5165 5.5165 6.5355 6.5355 6.5366 6.5366 k = 0.5000 0.2252 0.3070 ( 4426 PWs) bands (ev): -19.2052 -19.2052 -19.2052 -19.2052 -12.2878 -12.2878 -12.2878 -12.2878 -8.0387 -8.0387 -8.0383 -8.0383 -5.3702 -5.3702 -5.3699 -5.3699 -2.5541 -2.5541 -2.5451 -2.5451 -2.0890 -2.0890 -2.0808 -2.0808 -1.4386 -1.4386 -1.4374 -1.4374 0.0750 0.0750 0.0788 0.0788 1.5500 1.5500 1.5528 1.5528 3.1120 3.1120 3.1124 3.1124 4.2874 4.2874 4.2892 4.2892 5.4874 5.4874 5.4887 5.4887 6.5522 6.5522 6.5532 6.5532 k = 0.5000 0.2111 0.3070 ( 4432 PWs) bands (ev): -19.2062 -19.2062 -19.2062 -19.2062 -12.2887 -12.2887 -12.2887 -12.2887 -8.0381 -8.0381 -8.0377 -8.0377 -5.3709 -5.3709 -5.3707 -5.3707 -2.5402 -2.5402 -2.5311 -2.5311 -2.0825 -2.0825 -2.0742 -2.0742 -1.4415 -1.4415 -1.4403 -1.4403 0.0742 0.0742 0.0780 0.0780 1.5676 1.5676 1.5704 1.5704 3.1074 3.1074 3.1078 3.1078 4.2867 4.2867 4.2883 4.2883 5.4589 5.4589 5.4599 5.4599 6.5695 6.5695 6.5704 6.5704 k = 0.5000 0.1971 0.3070 ( 4428 PWs) bands (ev): -19.2072 -19.2072 -19.2071 -19.2071 -12.2896 -12.2896 -12.2896 -12.2896 -8.0375 -8.0375 -8.0371 -8.0371 -5.3718 -5.3718 -5.3715 -5.3715 -2.5263 -2.5263 -2.5171 -2.5171 -2.0759 -2.0759 -2.0674 -2.0674 -1.4446 -1.4446 -1.4434 -1.4434 0.0733 0.0733 0.0771 0.0771 1.5851 1.5851 1.5878 1.5878 3.1025 3.1025 3.1030 3.1030 4.2869 4.2869 4.2884 4.2884 5.4296 5.4296 5.4302 5.4302 6.5873 6.5873 6.5880 6.5880 k = 0.5000 0.1830 0.3070 ( 4428 PWs) bands (ev): -19.2081 -19.2081 -19.2080 -19.2080 -12.2905 -12.2905 -12.2905 -12.2905 -8.0368 -8.0368 -8.0364 -8.0364 -5.3727 -5.3727 -5.3725 -5.3725 -2.5126 -2.5126 -2.5033 -2.5033 -2.0691 -2.0691 -2.0606 -2.0606 -1.4480 -1.4480 -1.4468 -1.4468 0.0723 0.0723 0.0761 0.0761 1.6023 1.6023 1.6049 1.6049 3.0975 3.0975 3.0980 3.0980 4.2882 4.2882 4.2895 4.2895 5.3996 5.3996 5.3999 5.3999 6.6052 6.6052 6.6058 6.6058 k = 0.5000 0.1689 0.3070 ( 4428 PWs) bands (ev): -19.2089 -19.2089 -19.2089 -19.2089 -12.2914 -12.2914 -12.2913 -12.2913 -8.0362 -8.0362 -8.0358 -8.0358 -5.3738 -5.3738 -5.3735 -5.3735 -2.4993 -2.4993 -2.4899 -2.4899 -2.0624 -2.0624 -2.0538 -2.0538 -1.4516 -1.4516 -1.4504 -1.4504 0.0713 0.0713 0.0749 0.0749 1.6189 1.6189 1.6215 1.6215 3.0924 3.0924 3.0930 3.0930 4.2906 4.2906 4.2917 4.2917 5.3691 5.3691 5.3692 5.3692 6.6230 6.6230 6.6235 6.6235 k = 0.5000 0.1548 0.3070 ( 4434 PWs) bands (ev): -19.2098 -19.2098 -19.2097 -19.2097 -12.2922 -12.2922 -12.2921 -12.2921 -8.0355 -8.0355 -8.0351 -8.0351 -5.3748 -5.3748 -5.3746 -5.3746 -2.4865 -2.4865 -2.4770 -2.4770 -2.0558 -2.0558 -2.0471 -2.0471 -1.4553 -1.4553 -1.4540 -1.4540 0.0701 0.0701 0.0738 0.0738 1.6350 1.6350 1.6374 1.6374 3.0873 3.0873 3.0879 3.0879 4.2941 4.2941 4.2949 4.2949 5.3383 5.3383 5.3388 5.3388 6.6404 6.6404 6.6408 6.6408 k = 0.5000 0.1408 0.3070 ( 4436 PWs) bands (ev): -19.2105 -19.2105 -19.2105 -19.2105 -12.2929 -12.2929 -12.2929 -12.2929 -8.0349 -8.0349 -8.0345 -8.0345 -5.3759 -5.3759 -5.3756 -5.3756 -2.4743 -2.4743 -2.4648 -2.4648 -2.0494 -2.0494 -2.0406 -2.0406 -1.4590 -1.4590 -1.4577 -1.4577 0.0689 0.0689 0.0725 0.0725 1.6502 1.6502 1.6526 1.6526 3.0823 3.0823 3.0830 3.0830 4.2985 4.2985 4.2991 4.2991 5.3077 5.3077 5.3086 5.3086 6.6572 6.6572 6.6575 6.6575 k = 0.5000 0.1267 0.3070 ( 4438 PWs) bands (ev): -19.2112 -19.2112 -19.2112 -19.2112 -12.2936 -12.2936 -12.2936 -12.2936 -8.0343 -8.0343 -8.0339 -8.0339 -5.3769 -5.3769 -5.3767 -5.3767 -2.4629 -2.4629 -2.4532 -2.4532 -2.0431 -2.0431 -2.0343 -2.0343 -1.4628 -1.4628 -1.4614 -1.4614 0.0677 0.0677 0.0713 0.0713 1.6645 1.6645 1.6668 1.6668 3.0775 3.0775 3.0782 3.0782 4.3039 4.3039 4.3043 4.3043 5.2777 5.2777 5.2790 5.2790 6.6732 6.6732 6.6734 6.6734 k = 0.5000 0.1126 0.3070 ( 4436 PWs) bands (ev): -19.2119 -19.2119 -19.2119 -19.2119 -12.2942 -12.2942 -12.2942 -12.2942 -8.0337 -8.0337 -8.0333 -8.0333 -5.3780 -5.3780 -5.3777 -5.3777 -2.4523 -2.4523 -2.4426 -2.4426 -2.0372 -2.0372 -2.0284 -2.0284 -1.4664 -1.4664 -1.4651 -1.4651 0.0666 0.0666 0.0701 0.0701 1.6777 1.6777 1.6799 1.6799 3.0729 3.0729 3.0737 3.0737 4.3100 4.3100 4.3102 4.3102 5.2489 5.2489 5.2505 5.2505 6.6882 6.6882 6.6883 6.6883 k = 0.5000 0.0985 0.3070 ( 4428 PWs) bands (ev): -19.2125 -19.2125 -19.2125 -19.2125 -12.2948 -12.2948 -12.2948 -12.2948 -8.0332 -8.0332 -8.0328 -8.0328 -5.3789 -5.3789 -5.3786 -5.3786 -2.4426 -2.4426 -2.4329 -2.4329 -2.0317 -2.0317 -2.0228 -2.0228 -1.4698 -1.4698 -1.4685 -1.4685 0.0655 0.0655 0.0690 0.0690 1.6897 1.6897 1.6919 1.6919 3.0687 3.0687 3.0696 3.0696 4.3165 4.3165 4.3167 4.3167 5.2215 5.2215 5.2236 5.2236 6.7019 6.7019 6.7019 6.7019 k = 0.5000 0.0845 0.3070 ( 4418 PWs) bands (ev): -19.2130 -19.2130 -19.2130 -19.2130 -12.2953 -12.2953 -12.2953 -12.2953 -8.0327 -8.0327 -8.0323 -8.0323 -5.3798 -5.3798 -5.3795 -5.3795 -2.4340 -2.4340 -2.4242 -2.4242 -2.0268 -2.0268 -2.0178 -2.0178 -1.4730 -1.4730 -1.4717 -1.4717 0.0644 0.0644 0.0680 0.0680 1.7004 1.7004 1.7025 1.7025 3.0649 3.0649 3.0658 3.0658 4.3232 4.3232 4.3236 4.3236 5.1963 5.1963 5.1987 5.1987 6.7141 6.7141 6.7142 6.7142 k = 0.5000 0.0704 0.3070 ( 4416 PWs) bands (ev): -19.2134 -19.2134 -19.2134 -19.2134 -12.2957 -12.2957 -12.2957 -12.2957 -8.0323 -8.0323 -8.0319 -8.0319 -5.3806 -5.3806 -5.3803 -5.3803 -2.4265 -2.4265 -2.4168 -2.4168 -2.0223 -2.0223 -2.0134 -2.0134 -1.4759 -1.4759 -1.4745 -1.4745 0.0635 0.0635 0.0670 0.0670 1.7096 1.7096 1.7116 1.7116 3.0615 3.0615 3.0625 3.0625 4.3297 4.3297 4.3303 4.3303 5.1736 5.1736 5.1764 5.1764 6.7247 6.7247 6.7249 6.7249 k = 0.5000 0.0563 0.3070 ( 4412 PWs) bands (ev): -19.2138 -19.2138 -19.2138 -19.2138 -12.2961 -12.2961 -12.2961 -12.2961 -8.0320 -8.0320 -8.0316 -8.0316 -5.3812 -5.3812 -5.3809 -5.3809 -2.4203 -2.4203 -2.4105 -2.4105 -2.0186 -2.0186 -2.0097 -2.0097 -1.4784 -1.4784 -1.4770 -1.4770 0.0627 0.0627 0.0662 0.0662 1.7173 1.7173 1.7193 1.7193 3.0587 3.0587 3.0597 3.0597 4.3357 4.3357 4.3365 4.3365 5.1541 5.1541 5.1571 5.1571 6.7336 6.7336 6.7338 6.7338 k = 0.5000 0.0422 0.3070 ( 4416 PWs) bands (ev): -19.2141 -19.2141 -19.2141 -19.2141 -12.2964 -12.2964 -12.2964 -12.2964 -8.0317 -8.0317 -8.0313 -8.0313 -5.3817 -5.3817 -5.3814 -5.3814 -2.4154 -2.4154 -2.4057 -2.4057 -2.0156 -2.0156 -2.0067 -2.0067 -1.4804 -1.4804 -1.4790 -1.4790 0.0621 0.0621 0.0655 0.0655 1.7234 1.7234 1.7253 1.7253 3.0565 3.0565 3.0575 3.0575 4.3408 4.3408 4.3418 4.3418 5.1382 5.1382 5.1415 5.1415 6.7406 6.7406 6.7409 6.7409 k = 0.5000 0.0282 0.3070 ( 4424 PWs) bands (ev): -19.2143 -19.2143 -19.2143 -19.2143 -12.2966 -12.2966 -12.2966 -12.2966 -8.0315 -8.0315 -8.0311 -8.0311 -5.3821 -5.3821 -5.3818 -5.3818 -2.4119 -2.4119 -2.4021 -2.4021 -2.0135 -2.0135 -2.0045 -2.0045 -1.4819 -1.4819 -1.4805 -1.4805 0.0616 0.0616 0.0650 0.0650 1.7277 1.7277 1.7296 1.7296 3.0549 3.0549 3.0559 3.0559 4.3448 4.3448 4.3460 4.3460 5.1265 5.1265 5.1299 5.1299 6.7457 6.7457 6.7460 6.7460 k = 0.5000 0.0141 0.3070 ( 4436 PWs) bands (ev): -19.2144 -19.2144 -19.2144 -19.2144 -12.2967 -12.2967 -12.2967 -12.2967 -8.0314 -8.0314 -8.0310 -8.0310 -5.3824 -5.3824 -5.3821 -5.3821 -2.4098 -2.4098 -2.4000 -2.4000 -2.0122 -2.0122 -2.0032 -2.0032 -1.4828 -1.4828 -1.4814 -1.4814 0.0612 0.0612 0.0647 0.0647 1.7304 1.7304 1.7322 1.7322 3.0539 3.0539 3.0549 3.0549 4.3473 4.3473 4.3486 4.3486 5.1192 5.1192 5.1229 5.1229 6.7487 6.7487 6.7491 6.7491 k = 0.5000-0.0000 0.3070 ( 4444 PWs) bands (ev): -19.2145 -19.2145 -19.2145 -19.2145 -12.2968 -12.2968 -12.2968 -12.2968 -8.0314 -8.0314 -8.0309 -8.0309 -5.3824 -5.3824 -5.3822 -5.3822 -2.4091 -2.4091 -2.3993 -2.3993 -2.0117 -2.0117 -2.0027 -2.0027 -1.4831 -1.4831 -1.4817 -1.4817 0.0611 0.0611 0.0646 0.0646 1.7313 1.7313 1.7331 1.7331 3.0535 3.0535 3.0546 3.0546 4.3482 4.3482 4.3495 4.3495 5.1168 5.1168 5.1204 5.1204 6.7498 6.7498 6.7501 6.7501 k = 0.5000-0.0000 0.3070 ( 4444 PWs) bands (ev): -19.2145 -19.2145 -19.2145 -19.2145 -12.2968 -12.2968 -12.2968 -12.2968 -8.0314 -8.0314 -8.0309 -8.0309 -5.3824 -5.3824 -5.3822 -5.3822 -2.4091 -2.4091 -2.3993 -2.3993 -2.0117 -2.0117 -2.0027 -2.0027 -1.4831 -1.4831 -1.4817 -1.4817 0.0611 0.0611 0.0646 0.0646 1.7313 1.7313 1.7331 1.7331 3.0535 3.0535 3.0546 3.0546 4.3482 4.3482 4.3495 4.3495 5.1168 5.1168 5.1204 5.1204 6.7498 6.7498 6.7501 6.7501 k = 0.5000-0.0000 0.2931 ( 4434 PWs) bands (ev): -19.2145 -19.2145 -19.2144 -19.2144 -12.2967 -12.2967 -12.2967 -12.2967 -8.0315 -8.0315 -8.0311 -8.0311 -5.3820 -5.3820 -5.3818 -5.3818 -2.4092 -2.4092 -2.3994 -2.3994 -2.0131 -2.0131 -2.0041 -2.0041 -1.4820 -1.4820 -1.4806 -1.4806 0.0612 0.0612 0.0646 0.0646 1.7315 1.7315 1.7334 1.7334 3.0543 3.0543 3.0554 3.0554 4.3478 4.3478 4.3491 4.3491 5.1167 5.1167 5.1204 5.1204 6.7490 6.7490 6.7493 6.7493 k = 0.5000-0.0000 0.2791 ( 4434 PWs) bands (ev): -19.2145 -19.2145 -19.2144 -19.2144 -12.2967 -12.2967 -12.2967 -12.2967 -8.0320 -8.0320 -8.0315 -8.0315 -5.3809 -5.3809 -5.3806 -5.3806 -2.4095 -2.4095 -2.3997 -2.3997 -2.0172 -2.0172 -2.0083 -2.0083 -1.4788 -1.4788 -1.4774 -1.4774 0.0612 0.0612 0.0646 0.0646 1.7324 1.7324 1.7342 1.7342 3.0566 3.0566 3.0576 3.0576 4.3466 4.3466 4.3479 4.3479 5.1164 5.1164 5.1200 5.1200 6.7467 6.7467 6.7470 6.7470 k = 0.5000-0.0000 0.2652 ( 4434 PWs) bands (ev): -19.2145 -19.2145 -19.2145 -19.2145 -12.2966 -12.2966 -12.2966 -12.2966 -8.0327 -8.0327 -8.0323 -8.0323 -5.3790 -5.3790 -5.3787 -5.3787 -2.4100 -2.4100 -2.4003 -2.4003 -2.0238 -2.0238 -2.0150 -2.0150 -1.4736 -1.4736 -1.4723 -1.4723 0.0612 0.0612 0.0646 0.0646 1.7338 1.7338 1.7356 1.7356 3.0603 3.0603 3.0614 3.0614 4.3447 4.3447 4.3460 4.3460 5.1160 5.1160 5.1195 5.1195 6.7428 6.7428 6.7432 6.7432 k = 0.5000-0.0000 0.2512 ( 4438 PWs) bands (ev): -19.2145 -19.2145 -19.2145 -19.2145 -12.2965 -12.2965 -12.2965 -12.2965 -8.0337 -8.0337 -8.0333 -8.0333 -5.3763 -5.3763 -5.3761 -5.3761 -2.4107 -2.4107 -2.4010 -2.4010 -2.0327 -2.0327 -2.0239 -2.0239 -1.4667 -1.4667 -1.4655 -1.4655 0.0613 0.0613 0.0646 0.0646 1.7357 1.7357 1.7375 1.7375 3.0655 3.0655 3.0665 3.0665 4.3421 4.3421 4.3433 4.3433 5.1153 5.1153 5.1189 5.1189 6.7376 6.7376 6.7379 6.7379 k = 0.5000-0.0000 0.2373 ( 4430 PWs) bands (ev): -19.2145 -19.2145 -19.2145 -19.2145 -12.2963 -12.2963 -12.2963 -12.2963 -8.0350 -8.0350 -8.0346 -8.0346 -5.3730 -5.3730 -5.3728 -5.3728 -2.4116 -2.4116 -2.4020 -2.4020 -2.0435 -2.0435 -2.0348 -2.0348 -1.4584 -1.4584 -1.4573 -1.4573 0.0614 0.0614 0.0646 0.0646 1.7381 1.7381 1.7399 1.7399 3.0719 3.0719 3.0730 3.0730 4.3388 4.3388 4.3400 4.3400 5.1145 5.1145 5.1180 5.1180 6.7309 6.7309 6.7313 6.7313 k = 0.5000-0.0000 0.2233 ( 4434 PWs) bands (ev): -19.2145 -19.2145 -19.2145 -19.2145 -12.2962 -12.2962 -12.2961 -12.2961 -8.0365 -8.0365 -8.0361 -8.0361 -5.3691 -5.3691 -5.3689 -5.3689 -2.4128 -2.4128 -2.4032 -2.4032 -2.0557 -2.0557 -2.0472 -2.0472 -1.4490 -1.4490 -1.4480 -1.4480 0.0615 0.0615 0.0646 0.0646 1.7410 1.7410 1.7427 1.7427 3.0795 3.0795 3.0806 3.0806 4.3349 4.3349 4.3361 4.3361 5.1136 5.1136 5.1169 5.1169 6.7231 6.7231 6.7234 6.7234 k = 0.5000-0.0000 0.2094 ( 4430 PWs) bands (ev): -19.2145 -19.2145 -19.2145 -19.2145 -12.2960 -12.2960 -12.2959 -12.2959 -8.0382 -8.0382 -8.0378 -8.0378 -5.3647 -5.3647 -5.3645 -5.3645 -2.4141 -2.4141 -2.4047 -2.4047 -2.0691 -2.0691 -2.0607 -2.0607 -1.4388 -1.4388 -1.4379 -1.4379 0.0615 0.0615 0.0645 0.0645 1.7443 1.7443 1.7459 1.7459 3.0882 3.0882 3.0892 3.0892 4.3305 4.3305 4.3316 4.3316 5.1125 5.1125 5.1157 5.1157 6.7142 6.7142 6.7145 6.7145 k = 0.5000-0.0000 0.1954 ( 4440 PWs) bands (ev): -19.2145 -19.2145 -19.2145 -19.2145 -12.2957 -12.2957 -12.2957 -12.2957 -8.0400 -8.0400 -8.0397 -8.0397 -5.3599 -5.3599 -5.3597 -5.3597 -2.4156 -2.4156 -2.4063 -2.4063 -2.0832 -2.0832 -2.0750 -2.0750 -1.4281 -1.4281 -1.4274 -1.4274 0.0616 0.0616 0.0645 0.0645 1.7479 1.7479 1.7494 1.7494 3.0977 3.0977 3.0987 3.0987 4.3256 4.3256 4.3267 4.3267 5.1112 5.1112 5.1144 5.1144 6.7043 6.7043 6.7046 6.7046 k = 0.5000-0.0000 0.1814 ( 4438 PWs) bands (ev): -19.2145 -19.2145 -19.2145 -19.2145 -12.2955 -12.2955 -12.2955 -12.2955 -8.0420 -8.0420 -8.0417 -8.0417 -5.3547 -5.3547 -5.3545 -5.3545 -2.4173 -2.4173 -2.4082 -2.4082 -2.0977 -2.0977 -2.0897 -2.0897 -1.4173 -1.4173 -1.4166 -1.4166 0.0617 0.0617 0.0644 0.0644 1.7518 1.7518 1.7532 1.7532 3.1080 3.1080 3.1089 3.1089 4.3205 4.3205 4.3215 4.3215 5.1099 5.1099 5.1129 5.1129 6.6937 6.6937 6.6940 6.6940 k = 0.5000-0.0000 0.1675 ( 4440 PWs) bands (ev): -19.2145 -19.2145 -19.2145 -19.2145 -12.2953 -12.2953 -12.2952 -12.2952 -8.0440 -8.0440 -8.0437 -8.0437 -5.3493 -5.3493 -5.3491 -5.3491 -2.4191 -2.4191 -2.4103 -2.4103 -2.1122 -2.1122 -2.1044 -2.1044 -1.4065 -1.4065 -1.4059 -1.4059 0.0619 0.0619 0.0644 0.0644 1.7559 1.7559 1.7572 1.7572 3.1187 3.1187 3.1196 3.1196 4.3151 4.3151 4.3160 4.3160 5.1085 5.1085 5.1114 5.1114 6.6826 6.6826 6.6829 6.6829 k = 0.5000-0.0000 0.1535 ( 4436 PWs) bands (ev): -19.2145 -19.2145 -19.2145 -19.2145 -12.2950 -12.2950 -12.2950 -12.2950 -8.0461 -8.0461 -8.0458 -8.0458 -5.3437 -5.3437 -5.3435 -5.3435 -2.4211 -2.4211 -2.4126 -2.4126 -2.1263 -2.1263 -2.1188 -2.1188 -1.3959 -1.3959 -1.3954 -1.3954 0.0620 0.0620 0.0643 0.0643 1.7602 1.7602 1.7614 1.7614 3.1297 3.1297 3.1306 3.1306 4.3096 4.3096 4.3104 4.3104 5.1071 5.1071 5.1098 5.1098 6.6711 6.6711 6.6714 6.6714 k = 0.5000-0.0000 0.1396 ( 4428 PWs) bands (ev): -19.2145 -19.2145 -19.2145 -19.2145 -12.2948 -12.2948 -12.2947 -12.2947 -8.0482 -8.0482 -8.0479 -8.0479 -5.3381 -5.3381 -5.3380 -5.3380 -2.4231 -2.4231 -2.4150 -2.4150 -2.1399 -2.1399 -2.1328 -2.1328 -1.3858 -1.3858 -1.3854 -1.3854 0.0621 0.0621 0.0643 0.0643 1.7644 1.7644 1.7656 1.7656 3.1407 3.1407 3.1416 3.1416 4.3040 4.3040 4.3048 4.3048 5.1056 5.1056 5.1082 5.1082 6.6596 6.6596 6.6599 6.6599 k = 0.5000-0.0000 0.1256 ( 4426 PWs) bands (ev): -19.2145 -19.2145 -19.2145 -19.2145 -12.2945 -12.2945 -12.2945 -12.2945 -8.0502 -8.0502 -8.0500 -8.0500 -5.3327 -5.3327 -5.3325 -5.3325 -2.4252 -2.4252 -2.4176 -2.4176 -2.1527 -2.1527 -2.1460 -2.1460 -1.3763 -1.3763 -1.3759 -1.3759 0.0622 0.0622 0.0642 0.0642 1.7686 1.7686 1.7697 1.7697 3.1516 3.1516 3.1524 3.1524 4.2986 4.2986 4.2993 4.2993 5.1042 5.1042 5.1065 5.1065 6.6483 6.6483 6.6485 6.6485 k = 0.5000-0.0000 0.1117 ( 4428 PWs) bands (ev): -19.2145 -19.2145 -19.2145 -19.2145 -12.2943 -12.2943 -12.2943 -12.2943 -8.0522 -8.0522 -8.0520 -8.0520 -5.3274 -5.3274 -5.3273 -5.3273 -2.4274 -2.4274 -2.4203 -2.4203 -2.1645 -2.1645 -2.1582 -2.1582 -1.3675 -1.3675 -1.3671 -1.3671 0.0623 0.0623 0.0641 0.0641 1.7727 1.7727 1.7736 1.7736 3.1621 3.1621 3.1628 3.1628 4.2934 4.2934 4.2940 4.2940 5.1028 5.1028 5.1049 5.1049 6.6373 6.6373 6.6375 6.6375 k = 0.5000-0.0000 0.0977 ( 4426 PWs) bands (ev): -19.2145 -19.2145 -19.2145 -19.2145 -12.2941 -12.2941 -12.2940 -12.2940 -8.0540 -8.0540 -8.0538 -8.0538 -5.3225 -5.3225 -5.3224 -5.3224 -2.4294 -2.4294 -2.4230 -2.4230 -2.1750 -2.1750 -2.1693 -2.1693 -1.3595 -1.3595 -1.3592 -1.3592 0.0624 0.0624 0.0640 0.0640 1.7766 1.7766 1.7774 1.7774 3.1720 3.1720 3.1727 3.1727 4.2885 4.2885 4.2891 4.2891 5.1015 5.1015 5.1034 5.1034 6.6269 6.6269 6.6271 6.6271 k = 0.5000-0.0000 0.0837 ( 4426 PWs) bands (ev): -19.2145 -19.2145 -19.2145 -19.2145 -12.2939 -12.2939 -12.2938 -12.2938 -8.0556 -8.0556 -8.0555 -8.0555 -5.3180 -5.3180 -5.3179 -5.3179 -2.4314 -2.4314 -2.4257 -2.4257 -2.1843 -2.1843 -2.1792 -2.1792 -1.3524 -1.3524 -1.3522 -1.3522 0.0625 0.0625 0.0639 0.0639 1.7801 1.7801 1.7808 1.7808 3.1810 3.1810 3.1816 3.1816 4.2841 4.2841 4.2846 4.2846 5.1004 5.1004 5.1020 5.1020 6.6174 6.6174 6.6176 6.6176 k = 0.5000-0.0000 0.0698 ( 4424 PWs) bands (ev): -19.2146 -19.2146 -19.2145 -19.2145 -12.2937 -12.2937 -12.2937 -12.2937 -8.0571 -8.0571 -8.0570 -8.0570 -5.3140 -5.3140 -5.3139 -5.3139 -2.4331 -2.4331 -2.4282 -2.4282 -2.1921 -2.1921 -2.1878 -2.1878 -1.3463 -1.3463 -1.3461 -1.3461 0.0626 0.0626 0.0637 0.0637 1.7833 1.7833 1.7839 1.7839 3.1891 3.1891 3.1896 3.1896 4.2801 4.2801 4.2805 4.2805 5.0993 5.0993 5.1007 5.1007 6.6090 6.6090 6.6091 6.6091 k = 0.5000-0.0000 0.0558 ( 4426 PWs) bands (ev): -19.2146 -19.2146 -19.2145 -19.2145 -12.2935 -12.2935 -12.2935 -12.2935 -8.0583 -8.0583 -8.0582 -8.0582 -5.3106 -5.3106 -5.3105 -5.3105 -2.4346 -2.4346 -2.4305 -2.4305 -2.1985 -2.1985 -2.1949 -2.1949 -1.3412 -1.3412 -1.3411 -1.3411 0.0627 0.0627 0.0636 0.0636 1.7860 1.7860 1.7864 1.7864 3.1959 3.1959 3.1964 3.1964 4.2768 4.2768 4.2771 4.2771 5.0985 5.0985 5.0996 5.0996 6.6018 6.6018 6.6019 6.6019 k = 0.5000-0.0000 0.0419 ( 4424 PWs) bands (ev): -19.2146 -19.2146 -19.2146 -19.2146 -12.2934 -12.2934 -12.2934 -12.2934 -8.0593 -8.0593 -8.0592 -8.0592 -5.3079 -5.3079 -5.3078 -5.3078 -2.4357 -2.4357 -2.4326 -2.4326 -2.2034 -2.2034 -2.2007 -2.2007 -1.3372 -1.3372 -1.3371 -1.3371 0.0628 0.0628 0.0635 0.0635 1.7882 1.7882 1.7885 1.7885 3.2015 3.2015 3.2018 3.2018 4.2741 4.2741 4.2743 4.2743 5.0978 5.0978 5.0987 5.0987 6.5960 6.5960 6.5961 6.5961 k = 0.5000-0.0000 0.0279 ( 4424 PWs) bands (ev): -19.2146 -19.2146 -19.2146 -19.2146 -12.2933 -12.2933 -12.2933 -12.2933 -8.0600 -8.0600 -8.0600 -8.0600 -5.3059 -5.3059 -5.3059 -5.3059 -2.4363 -2.4363 -2.4343 -2.4343 -2.2067 -2.2067 -2.2049 -2.2049 -1.3344 -1.3344 -1.3343 -1.3343 0.0629 0.0629 0.0634 0.0634 1.7898 1.7898 1.7900 1.7900 3.2055 3.2055 3.2057 3.2057 4.2721 4.2721 4.2723 4.2723 5.0973 5.0973 5.0979 5.0979 6.5918 6.5918 6.5918 6.5918 k = 0.5000-0.0000 0.0140 ( 4424 PWs) bands (ev): -19.2146 -19.2146 -19.2146 -19.2146 -12.2933 -12.2933 -12.2933 -12.2933 -8.0604 -8.0604 -8.0604 -8.0604 -5.3047 -5.3047 -5.3047 -5.3047 -2.4366 -2.4366 -2.4355 -2.4355 -2.2086 -2.2086 -2.2076 -2.2076 -1.3326 -1.3326 -1.3326 -1.3326 0.0630 0.0630 0.0633 0.0633 1.7908 1.7908 1.7909 1.7909 3.2080 3.2080 3.2081 3.2081 4.2710 4.2710 4.2711 4.2711 5.0971 5.0971 5.0974 5.0974 6.5892 6.5892 6.5892 6.5892 k = 0.5000-0.0000-0.0000 ( 4418 PWs) bands (ev): -19.2146 -19.2146 -19.2146 -19.2146 -12.2932 -12.2932 -12.2932 -12.2932 -8.0606 -8.0606 -8.0606 -8.0606 -5.3043 -5.3043 -5.3043 -5.3043 -2.4363 -2.4363 -2.4363 -2.4363 -2.2088 -2.2088 -2.2088 -2.2088 -1.3320 -1.3320 -1.3320 -1.3320 0.0632 0.0632 0.0632 0.0632 1.7912 1.7912 1.7912 1.7912 3.2089 3.2089 3.2089 3.2089 4.2707 4.2707 4.2707 4.2707 5.0972 5.0972 5.0972 5.0972 6.5884 6.5884 6.5884 6.5884 k = 0.0000 0.0000 0.3070 ( 4402 PWs) bands (ev): -19.3020 -19.3020 -19.3020 -19.3020 -11.8244 -11.8244 -11.8244 -11.8244 -7.1945 -7.1945 -7.1945 -7.1945 -6.6621 -6.6621 -6.6621 -6.6621 -3.1480 -3.1480 -3.1480 -3.1480 -2.5052 -2.5052 -2.5052 -2.5052 -1.8204 -1.8204 -1.8204 -1.8204 0.0317 0.0317 0.0317 0.0317 2.0638 2.0638 2.0638 2.0638 4.7401 4.7401 4.7401 4.7401 5.3118 5.3118 5.3118 5.3118 5.6679 5.6679 5.6679 5.6679 6.3333 6.3333 6.3333 6.3333 k = 0.0139-0.0000 0.3070 ( 4410 PWs) bands (ev): -19.3019 -19.3019 -19.3019 -19.3019 -11.8254 -11.8254 -11.8254 -11.8254 -7.2039 -7.2039 -7.2038 -7.2038 -6.6508 -6.6508 -6.6507 -6.6507 -3.1487 -3.1487 -3.1486 -3.1486 -2.5051 -2.5051 -2.5048 -2.5048 -1.8196 -1.8196 -1.8194 -1.8194 0.0326 0.0326 0.0326 0.0326 2.0635 2.0635 2.0635 2.0635 4.7367 4.7367 4.7371 4.7371 5.3097 5.3097 5.3145 5.3145 5.6555 5.6555 5.6623 5.6623 6.3414 6.3414 6.3438 6.3438 k = 0.0278-0.0000 0.3070 ( 4416 PWs) bands (ev): -19.3014 -19.3014 -19.3014 -19.3014 -11.8281 -11.8281 -11.8281 -11.8281 -7.2299 -7.2299 -7.2297 -7.2297 -6.6188 -6.6188 -6.6187 -6.6187 -3.1507 -3.1507 -3.1505 -3.1505 -2.5044 -2.5044 -2.5038 -2.5038 -1.8172 -1.8172 -1.8168 -1.8168 0.0355 0.0355 0.0355 0.0355 2.0623 2.0623 2.0624 2.0624 4.7273 4.7273 4.7281 4.7281 5.3077 5.3077 5.3176 5.3176 5.6269 5.6269 5.6403 5.6403 6.3668 6.3668 6.3711 6.3711 k = 0.0417-0.0000 0.3070 ( 4412 PWs) bands (ev): -19.3006 -19.3006 -19.3006 -19.3006 -11.8326 -11.8326 -11.8326 -11.8326 -7.2674 -7.2674 -7.2672 -7.2672 -6.5712 -6.5712 -6.5710 -6.5710 -3.1538 -3.1538 -3.1536 -3.1536 -2.5030 -2.5030 -2.5021 -2.5021 -1.8132 -1.8132 -1.8126 -1.8126 0.0402 0.0402 0.0403 0.0403 2.0604 2.0604 2.0605 2.0605 4.7123 4.7123 4.7133 4.7133 5.3040 5.3040 5.3196 5.3196 5.5869 5.5869 5.6071 5.6071 6.4055 6.4055 6.4111 6.4111 k = 0.0556-0.0000 0.3070 ( 4410 PWs) bands (ev): -19.2995 -19.2995 -19.2994 -19.2994 -11.8389 -11.8389 -11.8389 -11.8389 -7.3119 -7.3119 -7.3116 -7.3116 -6.5129 -6.5129 -6.5126 -6.5126 -3.1579 -3.1579 -3.1576 -3.1576 -2.5010 -2.5010 -2.4998 -2.4998 -1.8076 -1.8076 -1.8068 -1.8068 0.0467 0.0467 0.0468 0.0468 2.0578 2.0578 2.0578 2.0578 4.6925 4.6925 4.6938 4.6938 5.2954 5.2954 5.3174 5.3174 5.5420 5.5420 5.5691 5.5691 6.4532 6.4532 6.4594 6.4594 k = 0.0694-0.0000 0.3070 ( 4406 PWs) bands (ev): -19.2980 -19.2980 -19.2980 -19.2980 -11.8469 -11.8469 -11.8469 -11.8469 -7.3600 -7.3600 -7.3596 -7.3596 -6.4474 -6.4474 -6.4471 -6.4471 -3.1626 -3.1626 -3.1623 -3.1623 -2.4983 -2.4983 -2.4969 -2.4969 -1.8006 -1.8006 -1.7996 -1.7996 0.0547 0.0547 0.0548 0.0548 2.0543 2.0543 2.0544 2.0544 4.6688 4.6688 4.6702 4.6702 5.2778 5.2778 5.3055 5.3055 5.5003 5.5003 5.5333 5.5333 6.5058 6.5058 6.5124 6.5124 k = 0.0833-0.0000 0.3070 ( 4400 PWs) bands (ev): -19.2963 -19.2963 -19.2963 -19.2963 -11.8566 -11.8566 -11.8566 -11.8566 -7.4093 -7.4093 -7.4089 -7.4089 -6.3772 -6.3772 -6.3770 -6.3770 -3.1676 -3.1676 -3.1673 -3.1673 -2.4948 -2.4948 -2.4932 -2.4932 -1.7921 -1.7921 -1.7910 -1.7910 0.0640 0.0640 0.0641 0.0641 2.0501 2.0501 2.0502 2.0502 4.6420 4.6420 4.6435 4.6435 5.2469 5.2469 5.2764 5.2764 5.4705 5.4705 5.5055 5.5055 6.5604 6.5604 6.5671 6.5671 k = 0.0972-0.0000 0.3070 ( 4396 PWs) bands (ev): -19.2943 -19.2943 -19.2943 -19.2943 -11.8679 -11.8679 -11.8679 -11.8679 -7.4585 -7.4585 -7.4581 -7.4581 -6.3043 -6.3043 -6.3040 -6.3040 -3.1725 -3.1725 -3.1722 -3.1722 -2.4905 -2.4905 -2.4888 -2.4888 -1.7824 -1.7824 -1.7812 -1.7812 0.0744 0.0744 0.0746 0.0746 2.0450 2.0450 2.0451 2.0451 4.6131 4.6131 4.6145 4.6145 5.2014 5.2014 5.2283 5.2283 5.4556 5.4556 5.4879 5.4879 6.6147 6.6147 6.6212 6.6212 k = 0.1111-0.0000 0.3070 ( 4392 PWs) bands (ev): -19.2921 -19.2921 -19.2920 -19.2920 -11.8806 -11.8806 -11.8806 -11.8806 -7.5066 -7.5066 -7.5063 -7.5063 -6.2298 -6.2298 -6.2295 -6.2295 -3.1767 -3.1767 -3.1764 -3.1764 -2.4854 -2.4854 -2.4836 -2.4836 -1.7716 -1.7716 -1.7703 -1.7703 0.0856 0.0856 0.0858 0.0858 2.0391 2.0391 2.0392 2.0392 4.5827 4.5827 4.5840 4.5840 5.1439 5.1439 5.1663 5.1663 5.4506 5.4506 5.4785 5.4785 6.6667 6.6667 6.6730 6.6730 k = 0.1250-0.0000 0.3070 ( 4396 PWs) bands (ev): -19.2895 -19.2895 -19.2895 -19.2895 -11.8947 -11.8947 -11.8947 -11.8947 -7.5532 -7.5532 -7.5528 -7.5528 -6.1549 -6.1549 -6.1547 -6.1547 -3.1797 -3.1797 -3.1795 -3.1795 -2.4795 -2.4795 -2.4777 -2.4777 -1.7597 -1.7597 -1.7583 -1.7583 0.0973 0.0973 0.0975 0.0975 2.0323 2.0323 2.0324 2.0324 4.5514 4.5514 4.5526 4.5526 5.0780 5.0780 5.0961 5.0961 5.4503 5.4503 5.4739 5.4739 6.7148 6.7148 6.7208 6.7208 k = 0.1389-0.0000 0.3070 ( 4392 PWs) bands (ev): -19.2868 -19.2868 -19.2868 -19.2868 -11.9101 -11.9101 -11.9101 -11.9101 -7.5977 -7.5977 -7.5973 -7.5973 -6.0805 -6.0805 -6.0802 -6.0802 -3.1809 -3.1809 -3.1808 -3.1808 -2.4728 -2.4728 -2.4709 -2.4709 -1.7470 -1.7470 -1.7455 -1.7455 0.1093 0.1093 0.1094 0.1094 2.0246 2.0246 2.0247 2.0247 4.5198 4.5198 4.5208 4.5208 5.0064 5.0064 5.0210 5.0210 5.4512 5.4512 5.4713 5.4713 6.7576 6.7576 6.7633 6.7633 k = 0.1528-0.0000 0.3070 ( 4396 PWs) bands (ev): -19.2838 -19.2838 -19.2838 -19.2838 -11.9267 -11.9267 -11.9267 -11.9267 -7.6399 -7.6399 -7.6396 -7.6396 -6.0073 -6.0073 -6.0071 -6.0071 -3.1797 -3.1797 -3.1797 -3.1797 -2.4652 -2.4652 -2.4633 -2.4633 -1.7334 -1.7334 -1.7319 -1.7319 0.1211 0.1211 0.1212 0.1212 2.0160 2.0160 2.0160 2.0160 4.4883 4.4883 4.4889 4.4889 4.9311 4.9311 4.9429 4.9429 5.4517 5.4517 5.4691 5.4691 6.7941 6.7941 6.7993 6.7993 k = 0.1667-0.0000 0.3070 ( 4398 PWs) bands (ev): -19.2806 -19.2806 -19.2806 -19.2806 -11.9443 -11.9443 -11.9443 -11.9443 -7.6798 -7.6798 -7.6794 -7.6794 -5.9362 -5.9362 -5.9360 -5.9360 -3.1755 -3.1755 -3.1754 -3.1754 -2.4567 -2.4567 -2.4549 -2.4549 -1.7192 -1.7192 -1.7177 -1.7177 0.1325 0.1325 0.1326 0.1326 2.0065 2.0065 2.0066 2.0066 4.4570 4.4570 4.4573 4.4573 4.8533 4.8533 4.8627 4.8627 5.4509 5.4509 5.4662 5.4662 6.8232 6.8232 6.8280 6.8280 k = 0.1806-0.0000 0.3070 ( 4394 PWs) bands (ev): -19.2773 -19.2773 -19.2773 -19.2773 -11.9627 -11.9627 -11.9627 -11.9627 -7.7171 -7.7171 -7.7167 -7.7167 -5.8679 -5.8679 -5.8677 -5.8677 -3.1678 -3.1678 -3.1675 -3.1675 -2.4474 -2.4474 -2.4458 -2.4458 -1.7045 -1.7045 -1.7029 -1.7029 0.1433 0.1433 0.1433 0.1433 1.9961 1.9961 1.9962 1.9962 4.4258 4.4258 4.4260 4.4260 4.7740 4.7740 4.7813 4.7813 5.4483 5.4483 5.4619 5.4619 6.8446 6.8446 6.8489 6.8489 k = 0.1944-0.0000 0.3070 ( 4394 PWs) bands (ev): -19.2738 -19.2738 -19.2738 -19.2738 -11.9819 -11.9819 -11.9819 -11.9819 -7.7519 -7.7519 -7.7515 -7.7515 -5.8030 -5.8030 -5.8028 -5.8028 -3.1558 -3.1558 -3.1554 -3.1554 -2.4374 -2.4374 -2.4359 -2.4359 -1.6893 -1.6893 -1.6877 -1.6877 0.1530 0.1530 0.1530 0.1530 1.9848 1.9848 1.9849 1.9849 4.3940 4.3940 4.3950 4.3950 4.6942 4.6942 4.6996 4.6996 5.4437 5.4437 5.4558 5.4558 6.8582 6.8582 6.8620 6.8620 k = 0.2083-0.0000 0.3070 ( 4398 PWs) bands (ev): -19.2702 -19.2702 -19.2702 -19.2702 -12.0017 -12.0017 -12.0017 -12.0017 -7.7841 -7.7841 -7.7837 -7.7837 -5.7421 -5.7421 -5.7420 -5.7420 -3.1391 -3.1391 -3.1384 -3.1384 -2.4266 -2.4266 -2.4252 -2.4252 -1.6738 -1.6738 -1.6722 -1.6722 0.1615 0.1615 0.1616 0.1616 1.9727 1.9727 1.9729 1.9729 4.3608 4.3608 4.3628 4.3628 4.6158 4.6158 4.6191 4.6191 5.4369 5.4369 5.4478 5.4478 6.8644 6.8644 6.8677 6.8677 k = 0.2222-0.0000 0.3070 ( 4398 PWs) bands (ev): -19.2665 -19.2665 -19.2665 -19.2665 -12.0220 -12.0220 -12.0220 -12.0220 -7.8138 -7.8138 -7.8134 -7.8134 -5.6858 -5.6858 -5.6857 -5.6857 -3.1172 -3.1172 -3.1164 -3.1164 -2.4150 -2.4150 -2.4139 -2.4139 -1.6581 -1.6581 -1.6565 -1.6565 0.1686 0.1686 0.1688 0.1688 1.9597 1.9597 1.9600 1.9600 4.3237 4.3237 4.3271 4.3271 4.5414 4.5414 4.5426 4.5426 5.4279 5.4279 5.4378 5.4378 6.8641 6.8641 6.8669 6.8669 k = 0.2361-0.0000 0.3070 ( 4400 PWs) bands (ev): -19.2627 -19.2627 -19.2627 -19.2627 -12.0425 -12.0425 -12.0425 -12.0425 -7.8411 -7.8411 -7.8407 -7.8407 -5.6345 -5.6345 -5.6344 -5.6344 -3.0900 -3.0900 -3.0889 -3.0889 -2.4027 -2.4027 -2.4018 -2.4018 -1.6423 -1.6423 -1.6407 -1.6407 0.1741 0.1741 0.1744 0.1744 1.9461 1.9461 1.9464 1.9464 4.2782 4.2782 4.2833 4.2833 4.4748 4.4748 4.4760 4.4760 5.4168 5.4168 5.4258 5.4258 6.8584 6.8584 6.8608 6.8608 k = 0.2500-0.0000 0.3070 ( 4402 PWs) bands (ev): -19.2589 -19.2589 -19.2589 -19.2589 -12.0631 -12.0631 -12.0631 -12.0631 -7.8659 -7.8659 -7.8655 -7.8655 -5.5884 -5.5884 -5.5884 -5.5884 -3.0573 -3.0573 -3.0560 -3.0560 -2.3897 -2.3897 -2.3891 -2.3891 -1.6265 -1.6265 -1.6249 -1.6249 0.1778 0.1778 0.1782 0.1782 1.9318 1.9318 1.9322 1.9322 4.2199 4.2199 4.2261 4.2261 4.4215 4.4215 4.4244 4.4244 5.4037 5.4037 5.4120 5.4120 6.8487 6.8487 6.8507 6.8507 k = 0.2639-0.0000 0.3070 ( 4402 PWs) bands (ev): -19.2551 -19.2551 -19.2551 -19.2551 -12.0837 -12.0837 -12.0837 -12.0837 -7.8885 -7.8885 -7.8881 -7.8881 -5.5477 -5.5477 -5.5477 -5.5477 -3.0193 -3.0193 -3.0176 -3.0176 -2.3760 -2.3760 -2.3757 -2.3757 -1.6108 -1.6108 -1.6093 -1.6093 0.1797 0.1797 0.1802 0.1802 1.9170 1.9170 1.9175 1.9175 4.1480 4.1480 4.1545 4.1545 4.3839 4.3839 4.3876 4.3876 5.3888 5.3888 5.3964 5.3964 6.8364 6.8364 6.8380 6.8380 k = 0.2778-0.0000 0.3070 ( 4412 PWs) bands (ev): -19.2513 -19.2513 -19.2513 -19.2513 -12.1041 -12.1041 -12.1041 -12.1041 -7.9089 -7.9089 -7.9085 -7.9085 -5.5125 -5.5125 -5.5124 -5.5124 -2.9762 -2.9762 -2.9741 -2.9741 -2.3616 -2.3616 -2.3615 -2.3615 -1.5955 -1.5955 -1.5940 -1.5940 0.1798 0.1798 0.1804 0.1804 1.9018 1.9018 1.9024 1.9024 4.0665 4.0665 4.0725 4.0725 4.3585 4.3585 4.3622 4.3622 5.3722 5.3722 5.3791 5.3791 6.8227 6.8227 6.8240 6.8240 k = 0.2917-0.0000 0.3070 ( 4420 PWs) bands (ev): -19.2476 -19.2476 -19.2475 -19.2475 -12.1242 -12.1242 -12.1242 -12.1242 -7.9272 -7.9272 -7.9268 -7.9268 -5.4825 -5.4825 -5.4824 -5.4824 -2.9285 -2.9285 -2.9260 -2.9260 -2.3468 -2.3468 -2.3462 -2.3462 -1.5805 -1.5805 -1.5791 -1.5791 0.1779 0.1779 0.1788 0.1788 1.8863 1.8863 1.8870 1.8870 3.9794 3.9794 3.9847 3.9847 4.3410 4.3410 4.3445 4.3445 5.3541 5.3541 5.3606 5.3606 6.8087 6.8087 6.8098 6.8098 k = 0.3056-0.0000 0.3070 ( 4426 PWs) bands (ev): -19.2439 -19.2439 -19.2439 -19.2439 -12.1437 -12.1437 -12.1437 -12.1437 -7.9436 -7.9436 -7.9432 -7.9432 -5.4574 -5.4574 -5.4573 -5.4573 -2.8772 -2.8772 -2.8742 -2.8742 -2.3311 -2.3311 -2.3299 -2.3299 -1.5662 -1.5662 -1.5647 -1.5647 0.1743 0.1743 0.1753 0.1753 1.8707 1.8707 1.8715 1.8715 3.8895 3.8895 3.8942 3.8942 4.3291 4.3291 4.3322 4.3322 5.3348 5.3348 5.3408 5.3408 6.7954 6.7954 6.7963 6.7963 k = 0.3194-0.0000 0.3070 ( 4434 PWs) bands (ev): -19.2403 -19.2403 -19.2403 -19.2403 -12.1626 -12.1626 -12.1626 -12.1626 -7.9581 -7.9581 -7.9577 -7.9577 -5.4370 -5.4370 -5.4369 -5.4369 -2.8232 -2.8232 -2.8195 -2.8195 -2.3143 -2.3143 -2.3125 -2.3125 -1.5525 -1.5525 -1.5511 -1.5511 0.1689 0.1689 0.1700 0.1700 1.8551 1.8551 1.8561 1.8561 3.7988 3.7988 3.8029 3.8029 4.3211 4.3211 4.3240 4.3240 5.3147 5.3147 5.3202 5.3202 6.7833 6.7833 6.7840 6.7840 k = 0.3333-0.0000 0.3070 ( 4440 PWs) bands (ev): -19.2369 -19.2369 -19.2369 -19.2369 -12.1807 -12.1807 -12.1807 -12.1807 -7.9709 -7.9709 -7.9705 -7.9705 -5.4208 -5.4208 -5.4206 -5.4206 -2.7676 -2.7676 -2.7633 -2.7633 -2.2962 -2.2962 -2.2937 -2.2937 -1.5398 -1.5398 -1.5383 -1.5383 0.1619 0.1619 0.1632 0.1632 1.8397 1.8397 1.8408 1.8408 3.7085 3.7085 3.7122 3.7122 4.3164 4.3164 4.3191 4.3191 5.2938 5.2938 5.2990 5.2990 6.7728 6.7728 6.7733 6.7733 k = 0.3472-0.0000 0.3070 ( 4428 PWs) bands (ev): -19.2336 -19.2336 -19.2336 -19.2336 -12.1979 -12.1979 -12.1979 -12.1979 -7.9821 -7.9821 -7.9817 -7.9817 -5.4082 -5.4082 -5.4080 -5.4080 -2.7121 -2.7121 -2.7070 -2.7070 -2.2764 -2.2764 -2.2730 -2.2730 -1.5280 -1.5280 -1.5266 -1.5266 0.1534 0.1534 0.1550 0.1550 1.8248 1.8248 1.8260 1.8260 3.6201 3.6201 3.6233 3.6233 4.3144 4.3144 4.3168 4.3168 5.2726 5.2726 5.2775 5.2775 6.7643 6.7643 6.7646 6.7646 k = 0.3611-0.0000 0.3070 ( 4444 PWs) bands (ev): -19.2305 -19.2305 -19.2305 -19.2305 -12.2140 -12.2140 -12.2140 -12.2140 -7.9918 -7.9918 -7.9914 -7.9914 -5.3988 -5.3988 -5.3986 -5.3986 -2.6582 -2.6582 -2.6522 -2.6522 -2.2546 -2.2546 -2.2502 -2.2502 -1.5174 -1.5174 -1.5160 -1.5160 0.1438 0.1438 0.1456 0.1456 1.8104 1.8104 1.8116 1.8116 3.5345 3.5345 3.5373 3.5373 4.3145 4.3145 4.3167 4.3167 5.2513 5.2513 5.2559 5.2559 6.7576 6.7576 6.7578 6.7578 k = 0.3750-0.0000 0.3070 ( 4444 PWs) bands (ev): -19.2277 -19.2277 -19.2276 -19.2276 -12.2290 -12.2290 -12.2290 -12.2290 -8.0002 -8.0002 -7.9998 -7.9998 -5.3921 -5.3921 -5.3918 -5.3918 -2.6076 -2.6076 -2.6006 -2.6006 -2.2301 -2.2301 -2.2247 -2.2247 -1.5082 -1.5082 -1.5068 -1.5068 0.1333 0.1333 0.1353 0.1353 1.7967 1.7967 1.7981 1.7981 3.4528 3.4528 3.4553 3.4553 4.3164 4.3164 4.3184 4.3184 5.2302 5.2302 5.2347 5.2347 6.7528 6.7528 6.7529 6.7529 k = 0.3889-0.0000 0.3070 ( 4436 PWs) bands (ev): -19.2250 -19.2250 -19.2250 -19.2250 -12.2427 -12.2427 -12.2427 -12.2427 -8.0074 -8.0074 -8.0070 -8.0070 -5.3874 -5.3874 -5.3872 -5.3872 -2.5618 -2.5618 -2.5540 -2.5540 -2.2028 -2.2028 -2.1963 -2.1963 -1.5004 -1.5004 -1.4990 -1.4990 0.1222 0.1222 0.1244 0.1244 1.7840 1.7840 1.7854 1.7854 3.3762 3.3762 3.3784 3.3784 4.3196 4.3196 4.3215 4.3215 5.2099 5.2099 5.2141 5.2141 6.7496 6.7496 6.7496 6.7496 k = 0.4028-0.0000 0.3070 ( 4432 PWs) bands (ev): -19.2226 -19.2226 -19.2226 -19.2226 -12.2550 -12.2550 -12.2550 -12.2550 -8.0135 -8.0135 -8.0131 -8.0131 -5.3845 -5.3845 -5.3842 -5.3842 -2.5221 -2.5221 -2.5135 -2.5135 -2.1727 -2.1727 -2.1654 -2.1654 -1.4941 -1.4941 -1.4927 -1.4927 0.1109 0.1109 0.1133 0.1133 1.7723 1.7723 1.7739 1.7739 3.3056 3.3056 3.3075 3.3075 4.3238 4.3238 4.3256 4.3256 5.1906 5.1906 5.1947 5.1947 6.7478 6.7478 6.7479 6.7479 k = 0.4167-0.0000 0.3070 ( 4430 PWs) bands (ev): -19.2205 -19.2205 -19.2205 -19.2205 -12.2658 -12.2658 -12.2658 -12.2658 -8.0185 -8.0185 -8.0181 -8.0181 -5.3828 -5.3828 -5.3826 -5.3826 -2.4891 -2.4891 -2.4798 -2.4798 -2.1406 -2.1406 -2.1326 -2.1326 -1.4894 -1.4894 -1.4880 -1.4880 0.0997 0.0997 0.1024 0.1024 1.7619 1.7619 1.7635 1.7635 3.2421 3.2421 3.2438 3.2438 4.3286 4.3286 4.3302 4.3302 5.1728 5.1728 5.1767 5.1767 6.7470 6.7470 6.7472 6.7472 k = 0.4306-0.0000 0.3070 ( 4432 PWs) bands (ev): -19.2187 -19.2187 -19.2187 -19.2187 -12.2751 -12.2751 -12.2751 -12.2751 -8.0226 -8.0226 -8.0222 -8.0222 -5.3820 -5.3820 -5.3818 -5.3818 -2.4626 -2.4626 -2.4530 -2.4530 -2.1082 -2.1082 -2.0997 -2.0997 -1.4861 -1.4861 -1.4847 -1.4847 0.0892 0.0892 0.0921 0.0921 1.7528 1.7528 1.7545 1.7545 3.1865 3.1865 3.1880 3.1880 4.3335 4.3335 4.3350 4.3350 5.1567 5.1567 5.1606 5.1606 6.7471 6.7471 6.7473 6.7473 k = 0.4444-0.0000 0.3070 ( 4430 PWs) bands (ev): -19.2172 -19.2172 -19.2172 -19.2172 -12.2829 -12.2829 -12.2828 -12.2828 -8.0258 -8.0258 -8.0254 -8.0254 -5.3818 -5.3818 -5.3816 -5.3816 -2.4422 -2.4422 -2.4324 -2.4324 -2.0774 -2.0774 -2.0687 -2.0687 -1.4841 -1.4841 -1.4827 -1.4827 0.0799 0.0799 0.0830 0.0830 1.7452 1.7452 1.7469 1.7469 3.1397 3.1397 3.1411 3.1411 4.3382 4.3382 4.3397 4.3397 5.1430 5.1430 5.1467 5.1467 6.7476 6.7476 6.7479 6.7479 k = 0.4583-0.0000 0.3070 ( 4430 PWs) bands (ev): -19.2160 -19.2160 -19.2160 -19.2160 -12.2889 -12.2889 -12.2889 -12.2889 -8.0283 -8.0283 -8.0279 -8.0279 -5.3819 -5.3819 -5.3817 -5.3817 -2.4272 -2.4272 -2.4174 -2.4174 -2.0505 -2.0505 -2.0416 -2.0416 -1.4832 -1.4832 -1.4818 -1.4818 0.0720 0.0720 0.0753 0.0753 1.7392 1.7392 1.7409 1.7409 3.1025 3.1025 3.1037 3.1037 4.3423 4.3423 4.3437 4.3437 5.1318 5.1318 5.1355 5.1355 6.7484 6.7484 6.7487 6.7487 k = 0.4722-0.0000 0.3070 ( 4430 PWs) bands (ev): -19.2152 -19.2152 -19.2151 -19.2151 -12.2933 -12.2933 -12.2932 -12.2932 -8.0300 -8.0300 -8.0296 -8.0296 -5.3822 -5.3822 -5.3819 -5.3819 -2.4169 -2.4169 -2.4071 -2.4071 -2.0296 -2.0296 -2.0206 -2.0206 -1.4830 -1.4830 -1.4816 -1.4816 0.0661 0.0661 0.0695 0.0695 1.7348 1.7348 1.7366 1.7366 3.0755 3.0755 3.0766 3.0766 4.3455 4.3455 4.3468 4.3468 5.1236 5.1236 5.1272 5.1272 6.7491 6.7491 6.7494 6.7494 k = 0.4861-0.0000 0.3070 ( 4430 PWs) bands (ev): -19.2146 -19.2146 -19.2146 -19.2146 -12.2959 -12.2959 -12.2959 -12.2959 -8.0310 -8.0310 -8.0306 -8.0306 -5.3824 -5.3824 -5.3821 -5.3821 -2.4110 -2.4110 -2.4012 -2.4012 -2.0163 -2.0163 -2.0073 -2.0073 -1.4830 -1.4830 -1.4816 -1.4816 0.0624 0.0624 0.0659 0.0659 1.7321 1.7321 1.7340 1.7340 3.0590 3.0590 3.0601 3.0601 4.3475 4.3475 4.3488 4.3488 5.1185 5.1185 5.1222 5.1222 6.7496 6.7496 6.7499 6.7499 k = 0.5000-0.0000 0.3070 ( 4444 PWs) bands (ev): -19.2145 -19.2145 -19.2145 -19.2145 -12.2968 -12.2968 -12.2968 -12.2968 -8.0314 -8.0314 -8.0309 -8.0309 -5.3824 -5.3824 -5.3822 -5.3822 -2.4091 -2.4091 -2.3993 -2.3993 -2.0117 -2.0117 -2.0027 -2.0027 -1.4831 -1.4831 -1.4817 -1.4817 0.0611 0.0611 0.0646 0.0646 1.7313 1.7313 1.7331 1.7331 3.0535 3.0535 3.0546 3.0546 4.3482 4.3482 4.3495 4.3495 5.1168 5.1168 5.1204 5.1204 6.7498 6.7498 6.7501 6.7501 Writing output data file SN.save init_run : 0.52s CPU 0.72s WALL ( 1 calls) electrons : 121.39s CPU 123.19s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 121.38s CPU 123.19s 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 0.10s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 279 calls) cegterg : 109.63s CPU 111.01s WALL ( 279 calls) Called by sum_band: Called by *egterg: h_psi : 59.67s CPU 60.74s WALL ( 4285 calls) s_psi : 10.13s CPU 10.02s WALL ( 4285 calls) g_psi : 0.21s CPU 0.22s WALL ( 3727 calls) cdiaghg : 34.81s CPU 35.01s WALL ( 4006 calls) cegterg:over : 5.20s CPU 5.23s WALL ( 3727 calls) cegterg:upda : 4.12s CPU 4.37s WALL ( 3727 calls) cegterg:last : 2.61s CPU 2.64s WALL ( 843 calls) cdiaghg:chol : 1.99s CPU 2.01s WALL ( 4006 calls) cdiaghg:inve : 1.36s CPU 1.37s WALL ( 4006 calls) cdiaghg:para : 2.18s CPU 2.24s WALL ( 8012 calls) Called by h_psi: h_psi:vloc : 47.34s CPU 48.36s WALL ( 4285 calls) h_psi:vnl : 12.12s CPU 12.17s WALL ( 4285 calls) add_vuspsi : 6.41s CPU 6.45s WALL ( 4285 calls) General routines calbec : 5.70s CPU 5.71s WALL ( 4285 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 43.94s CPU 44.83s WALL ( 633960 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.18s CPU 0.23s WALL ( 558 calls) Parallel routines fft_scatter : 17.70s CPU 17.91s WALL ( 633983 calls) PWSCF : 2m15.59s CPU 2m31.68s WALL This run was terminated on: 20:58:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=