Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 7:13 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: ./BaxZnPx2.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 81 53 15 1545 811 131 Max 82 54 16 1548 823 133 Sum 2939 1923 569 55675 29377 4765 bravais-lattice index = 14 lattice parameter (alat) = 13.6036 a.u. unit-cell volume = 720.9360 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.603557 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.844153 celldm(5)= -0.844153 celldm(6)= 0.688306 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.688306 0.725421 0.000000 ) a(3) = ( -0.844153 -0.362710 0.394775 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.948837 1.266545 ) b(2) = ( 0.000000 1.378510 1.266545 ) b(3) = ( 0.000000 0.000000 2.533090 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Zn 12.00 65.40900 Zn( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 341 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029326 k( 2) = ( 0.0000000 0.0000000 0.0226169), wk = 0.0029326 k( 3) = ( 0.0000000 0.0000000 0.0452337), wk = 0.0029326 k( 4) = ( 0.0000000 0.0000000 0.0678506), wk = 0.0029326 k( 5) = ( 0.0000000 0.0000000 0.0904675), wk = 0.0029326 k( 6) = ( 0.0000000 0.0000000 0.1130844), wk = 0.0029326 k( 7) = ( 0.0000000 0.0000000 0.1357013), wk = 0.0029326 k( 8) = ( 0.0000000 0.0000000 0.1583181), wk = 0.0029326 k( 9) = ( 0.0000000 0.0000000 0.1809350), wk = 0.0029326 k( 10) = ( 0.0000000 0.0000000 0.2035519), wk = 0.0029326 k( 11) = ( 0.0000000 0.0000000 0.2261687), wk = 0.0029326 k( 12) = ( 0.0000000 0.0000000 0.2487856), wk = 0.0029326 k( 13) = ( 0.0000000 0.0000000 0.2714025), wk = 0.0029326 k( 14) = ( 0.0000000 0.0000000 0.2940194), wk = 0.0029326 k( 15) = ( 0.0000000 0.0000000 0.3166363), wk = 0.0029326 k( 16) = ( 0.0000000 0.0000000 0.3392531), wk = 0.0029326 k( 17) = ( 0.0000000 0.0000000 0.3618700), wk = 0.0029326 k( 18) = ( 0.0000000 0.0000000 0.3844869), wk = 0.0029326 k( 19) = ( 0.0000000 0.0000000 0.4071038), wk = 0.0029326 k( 20) = ( 0.0000000 0.0000000 0.4297206), wk = 0.0029326 k( 21) = ( 0.0000000 0.0000000 0.4523375), wk = 0.0029326 k( 22) = ( 0.0000000 0.0000000 0.4749544), wk = 0.0029326 k( 23) = ( 0.0000000 0.0000000 0.4975713), wk = 0.0029326 k( 24) = ( 0.0000000 0.0000000 0.5201881), wk = 0.0029326 k( 25) = ( 0.0000000 0.0000000 0.5428050), wk = 0.0029326 k( 26) = ( 0.0000000 0.0000000 0.5654219), wk = 0.0029326 k( 27) = ( 0.0000000 0.0000000 0.5880388), wk = 0.0029326 k( 28) = ( 0.0000000 0.0000000 0.6106556), wk = 0.0029326 k( 29) = ( 0.0000000 0.0000000 0.6332725), wk = 0.0029326 k( 30) = ( 0.0000000 0.0000000 0.6558894), wk = 0.0029326 k( 31) = ( 0.0000000 0.0000000 0.6785063), wk = 0.0029326 k( 32) = ( 0.0000000 0.0000000 0.7011231), wk = 0.0029326 k( 33) = ( 0.0000000 0.0000000 0.7237400), wk = 0.0029326 k( 34) = ( 0.0000000 0.0000000 0.7463569), wk = 0.0029326 k( 35) = ( 0.0000000 0.0000000 0.7689738), wk = 0.0029326 k( 36) = ( 0.0000000 0.0000000 0.7915906), wk = 0.0029326 k( 37) = ( 0.0000000 0.0000000 0.8142075), wk = 0.0029326 k( 38) = ( 0.0000000 0.0000000 0.8368244), wk = 0.0029326 k( 39) = ( 0.0000000 0.0000000 0.8594413), wk = 0.0029326 k( 40) = ( 0.0000000 0.0000000 0.8820581), wk = 0.0029326 k( 41) = ( 0.0000000 0.0000000 0.9046750), wk = 0.0029326 k( 42) = ( 0.0000000 0.0000000 0.9272919), wk = 0.0029326 k( 43) = ( 0.0000000 0.0000000 0.9499088), wk = 0.0029326 k( 44) = ( 0.0000000 0.0000000 0.9725256), wk = 0.0029326 k( 45) = ( 0.0000000 0.0000000 0.9951425), wk = 0.0029326 k( 46) = ( 0.0000000 0.0000000 1.0177594), wk = 0.0029326 k( 47) = ( 0.0000000 0.0000000 1.0403763), wk = 0.0029326 k( 48) = ( 0.0000000 0.0000000 1.0629931), wk = 0.0029326 k( 49) = ( 0.0000000 0.0000000 1.0856100), wk = 0.0029326 k( 50) = ( 0.0000000 0.0000000 1.1082269), wk = 0.0029326 k( 51) = ( 0.0000000 0.0000000 1.1308438), wk = 0.0029326 k( 52) = ( 0.0000000 0.0000000 1.1534606), wk = 0.0029326 k( 53) = ( 0.0000000 0.0000000 1.1760775), wk = 0.0029326 k( 54) = ( 0.0000000 0.0000000 1.1986944), wk = 0.0029326 k( 55) = ( 0.0000000 0.0000000 1.2213113), wk = 0.0029326 k( 56) = ( 0.0000000 0.0000000 1.2439281), wk = 0.0029326 k( 57) = ( 0.0000000 0.0000000 1.2665450), wk = 0.0029326 k( 58) = ( 0.0000000 0.0000000 1.2665450), wk = 0.0029326 k( 59) = ( -0.0076925 0.0179031 1.2665450), wk = 0.0029326 k( 60) = ( -0.0153850 0.0358061 1.2665450), wk = 0.0029326 k( 61) = ( -0.0230774 0.0537092 1.2665450), wk = 0.0029326 k( 62) = ( -0.0307699 0.0716123 1.2665450), wk = 0.0029326 k( 63) = ( -0.0384624 0.0895154 1.2665450), wk = 0.0029326 k( 64) = ( -0.0461549 0.1074184 1.2665450), wk = 0.0029326 k( 65) = ( -0.0461549 0.1074184 1.2665450), wk = 0.0029326 k( 66) = ( -0.0524583 0.1220887 1.2505779), wk = 0.0029326 k( 67) = ( -0.0587617 0.1367589 1.2346108), wk = 0.0029326 k( 68) = ( -0.0650651 0.1514291 1.2186438), wk = 0.0029326 k( 69) = ( -0.0713685 0.1660993 1.2026766), wk = 0.0029326 k( 70) = ( -0.0776719 0.1807695 1.1867096), wk = 0.0029326 k( 71) = ( -0.0839753 0.1954397 1.1707425), wk = 0.0029326 k( 72) = ( -0.0902787 0.2101099 1.1547754), wk = 0.0029326 k( 73) = ( -0.0965821 0.2247801 1.1388083), wk = 0.0029326 k( 74) = ( -0.1028855 0.2394503 1.1228412), wk = 0.0029326 k( 75) = ( -0.1091889 0.2541206 1.1068741), wk = 0.0029326 k( 76) = ( -0.1154923 0.2687908 1.0909070), wk = 0.0029326 k( 77) = ( -0.1217957 0.2834610 1.0749399), wk = 0.0029326 k( 78) = ( -0.1280991 0.2981312 1.0589728), wk = 0.0029326 k( 79) = ( -0.1344025 0.3128014 1.0430057), wk = 0.0029326 k( 80) = ( -0.1407059 0.3274716 1.0270386), wk = 0.0029326 k( 81) = ( -0.1470094 0.3421418 1.0110716), wk = 0.0029326 k( 82) = ( -0.1533128 0.3568120 0.9951045), wk = 0.0029326 k( 83) = ( -0.1596162 0.3714822 0.9791374), wk = 0.0029326 k( 84) = ( -0.1659196 0.3861525 0.9631703), wk = 0.0029326 k( 85) = ( -0.1722230 0.4008227 0.9472032), wk = 0.0029326 k( 86) = ( -0.1785264 0.4154929 0.9312361), wk = 0.0029326 k( 87) = ( -0.1848298 0.4301631 0.9152690), wk = 0.0029326 k( 88) = ( -0.1911332 0.4448333 0.8993019), wk = 0.0029326 k( 89) = ( -0.1974366 0.4595035 0.8833348), wk = 0.0029326 k( 90) = ( -0.2037400 0.4741737 0.8673677), wk = 0.0029326 k( 91) = ( -0.2100434 0.4888439 0.8514007), wk = 0.0029326 k( 92) = ( -0.2163468 0.5035141 0.8354336), wk = 0.0029326 k( 93) = ( -0.2226502 0.5181843 0.8194665), wk = 0.0029326 k( 94) = ( -0.2289536 0.5328545 0.8034994), wk = 0.0029326 k( 95) = ( -0.2352570 0.5475247 0.7875323), wk = 0.0029326 k( 96) = ( -0.2415604 0.5621950 0.7715652), wk = 0.0029326 k( 97) = ( -0.2478638 0.5768652 0.7555981), wk = 0.0029326 k( 98) = ( -0.2541672 0.5915354 0.7396310), wk = 0.0029326 k( 99) = ( -0.2604706 0.6062056 0.7236639), wk = 0.0029326 k( 100) = ( -0.2667740 0.6208758 0.7076968), wk = 0.0029326 k( 101) = ( -0.2730774 0.6355460 0.6917297), wk = 0.0029326 k( 102) = ( -0.2730774 0.6355460 0.6917297), wk = 0.0029326 k( 103) = ( -0.2667268 0.6207659 0.6756430), wk = 0.0029326 k( 104) = ( -0.2603762 0.6059857 0.6595563), wk = 0.0029326 k( 105) = ( -0.2540255 0.5912056 0.6434695), wk = 0.0029326 k( 106) = ( -0.2476749 0.5764255 0.6273828), wk = 0.0029326 k( 107) = ( -0.2413242 0.5616453 0.6112961), wk = 0.0029326 k( 108) = ( -0.2349736 0.5468652 0.5952093), wk = 0.0029326 k( 109) = ( -0.2286230 0.5320850 0.5791226), wk = 0.0029326 k( 110) = ( -0.2222723 0.5173049 0.5630358), wk = 0.0029326 k( 111) = ( -0.2159217 0.5025248 0.5469491), wk = 0.0029326 k( 112) = ( -0.2095711 0.4877446 0.5308624), wk = 0.0029326 k( 113) = ( -0.2032204 0.4729645 0.5147756), wk = 0.0029326 k( 114) = ( -0.1968698 0.4581843 0.4986889), wk = 0.0029326 k( 115) = ( -0.1905191 0.4434042 0.4826021), wk = 0.0029326 k( 116) = ( -0.1841685 0.4286241 0.4665154), wk = 0.0029326 k( 117) = ( -0.1778179 0.4138439 0.4504287), wk = 0.0029326 k( 118) = ( -0.1714672 0.3990638 0.4343419), wk = 0.0029326 k( 119) = ( -0.1651166 0.3842836 0.4182552), wk = 0.0029326 k( 120) = ( -0.1587659 0.3695035 0.4021684), wk = 0.0029326 k( 121) = ( -0.1524153 0.3547234 0.3860817), wk = 0.0029326 k( 122) = ( -0.1460647 0.3399432 0.3699950), wk = 0.0029326 k( 123) = ( -0.1397140 0.3251631 0.3539082), wk = 0.0029326 k( 124) = ( -0.1333634 0.3103829 0.3378215), wk = 0.0029326 k( 125) = ( -0.1270128 0.2956028 0.3217348), wk = 0.0029326 k( 126) = ( -0.1206621 0.2808227 0.3056480), wk = 0.0029326 k( 127) = ( -0.1143115 0.2660425 0.2895613), wk = 0.0029326 k( 128) = ( -0.1079608 0.2512624 0.2734746), wk = 0.0029326 k( 129) = ( -0.1016102 0.2364822 0.2573878), wk = 0.0029326 k( 130) = ( -0.0952596 0.2217021 0.2413011), wk = 0.0029326 k( 131) = ( -0.0889089 0.2069220 0.2252143), wk = 0.0029326 k( 132) = ( -0.0825583 0.1921418 0.2091276), wk = 0.0029326 k( 133) = ( -0.0762077 0.1773617 0.1930409), wk = 0.0029326 k( 134) = ( -0.0698570 0.1625815 0.1769541), wk = 0.0029326 k( 135) = ( -0.0635064 0.1478014 0.1608674), wk = 0.0029326 k( 136) = ( -0.0571557 0.1330213 0.1447806), wk = 0.0029326 k( 137) = ( -0.0508051 0.1182411 0.1286939), wk = 0.0029326 k( 138) = ( -0.0444545 0.1034610 0.1126072), wk = 0.0029326 k( 139) = ( -0.0381038 0.0886808 0.0965204), wk = 0.0029326 k( 140) = ( -0.0317532 0.0739007 0.0804337), wk = 0.0029326 k( 141) = ( -0.0254025 0.0591206 0.0643469), wk = 0.0029326 k( 142) = ( -0.0190519 0.0443404 0.0482602), wk = 0.0029326 k( 143) = ( -0.0127013 0.0295603 0.0321735), wk = 0.0029326 k( 144) = ( -0.0063506 0.0147801 0.0160867), wk = 0.0029326 k( 145) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029326 k( 146) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029326 k( 147) = ( 0.0208333 0.0089515 0.0000000), wk = 0.0029326 k( 148) = ( 0.0416667 0.0179031 0.0000000), wk = 0.0029326 k( 149) = ( 0.0625000 0.0268546 0.0000000), wk = 0.0029326 k( 150) = ( 0.0833333 0.0358061 0.0000000), wk = 0.0029326 k( 151) = ( 0.1041667 0.0447577 0.0000000), wk = 0.0029326 k( 152) = ( 0.1250000 0.0537092 0.0000000), wk = 0.0029326 k( 153) = ( 0.1458333 0.0626608 0.0000000), wk = 0.0029326 k( 154) = ( 0.1666667 0.0716123 0.0000000), wk = 0.0029326 k( 155) = ( 0.1875000 0.0805638 0.0000000), wk = 0.0029326 k( 156) = ( 0.2083333 0.0895154 0.0000000), wk = 0.0029326 k( 157) = ( 0.2291667 0.0984669 0.0000000), wk = 0.0029326 k( 158) = ( 0.2500000 0.1074184 0.0000000), wk = 0.0029326 k( 159) = ( 0.2708333 0.1163700 0.0000000), wk = 0.0029326 k( 160) = ( 0.2916667 0.1253215 0.0000000), wk = 0.0029326 k( 161) = ( 0.3125000 0.1342730 0.0000000), wk = 0.0029326 k( 162) = ( 0.3333333 0.1432246 0.0000000), wk = 0.0029326 k( 163) = ( 0.3541667 0.1521761 0.0000000), wk = 0.0029326 k( 164) = ( 0.3750000 0.1611277 0.0000000), wk = 0.0029326 k( 165) = ( 0.3958333 0.1700792 0.0000000), wk = 0.0029326 k( 166) = ( 0.4166667 0.1790307 0.0000000), wk = 0.0029326 k( 167) = ( 0.4375000 0.1879823 0.0000000), wk = 0.0029326 k( 168) = ( 0.4583333 0.1969338 0.0000000), wk = 0.0029326 k( 169) = ( 0.4791667 0.2058853 0.0000000), wk = 0.0029326 k( 170) = ( 0.5000000 0.2148369 0.0000000), wk = 0.0029326 k( 171) = ( 0.5000000 0.2148369 0.0000000), wk = 0.0029326 k( 172) = ( 0.4936966 0.2295071 0.0159671), wk = 0.0029326 k( 173) = ( 0.4873932 0.2441773 0.0319342), wk = 0.0029326 k( 174) = ( 0.4810898 0.2588475 0.0479013), wk = 0.0029326 k( 175) = ( 0.4747864 0.2735177 0.0638684), wk = 0.0029326 k( 176) = ( 0.4684830 0.2881879 0.0798354), wk = 0.0029326 k( 177) = ( 0.4621796 0.3028581 0.0958026), wk = 0.0029326 k( 178) = ( 0.4558762 0.3175283 0.1117696), wk = 0.0029326 k( 179) = ( 0.4495728 0.3321986 0.1277367), wk = 0.0029326 k( 180) = ( 0.4432694 0.3468688 0.1437038), wk = 0.0029326 k( 181) = ( 0.4369660 0.3615390 0.1596709), wk = 0.0029326 k( 182) = ( 0.4306625 0.3762092 0.1756380), wk = 0.0029326 k( 183) = ( 0.4243592 0.3908794 0.1916051), wk = 0.0029326 k( 184) = ( 0.4180557 0.4055496 0.2075722), wk = 0.0029326 k( 185) = ( 0.4117523 0.4202198 0.2235393), wk = 0.0029326 k( 186) = ( 0.4054489 0.4348900 0.2395064), wk = 0.0029326 k( 187) = ( 0.3991455 0.4495602 0.2554735), wk = 0.0029326 k( 188) = ( 0.3928421 0.4642305 0.2714406), wk = 0.0029326 k( 189) = ( 0.3865387 0.4789007 0.2874076), wk = 0.0029326 k( 190) = ( 0.3802353 0.4935709 0.3033747), wk = 0.0029326 k( 191) = ( 0.3739319 0.5082411 0.3193418), wk = 0.0029326 k( 192) = ( 0.3676285 0.5229113 0.3353089), wk = 0.0029326 k( 193) = ( 0.3613251 0.5375815 0.3512760), wk = 0.0029326 k( 194) = ( 0.3550217 0.5522517 0.3672431), wk = 0.0029326 k( 195) = ( 0.3487183 0.5669219 0.3832102), wk = 0.0029326 k( 196) = ( 0.3424149 0.5815921 0.3991773), wk = 0.0029326 k( 197) = ( 0.3361115 0.5962623 0.4151444), wk = 0.0029326 k( 198) = ( 0.3298081 0.6109326 0.4311115), wk = 0.0029326 k( 199) = ( 0.3235047 0.6256028 0.4470785), wk = 0.0029326 k( 200) = ( 0.3172013 0.6402730 0.4630456), wk = 0.0029326 k( 201) = ( 0.3108979 0.6549432 0.4790127), wk = 0.0029326 k( 202) = ( 0.3045945 0.6696134 0.4949798), wk = 0.0029326 k( 203) = ( 0.2982911 0.6842836 0.5109469), wk = 0.0029326 k( 204) = ( 0.2919876 0.6989538 0.5269140), wk = 0.0029326 k( 205) = ( 0.2856842 0.7136240 0.5428811), wk = 0.0029326 k( 206) = ( 0.2793809 0.7282942 0.5588482), wk = 0.0029326 k( 207) = ( 0.2730774 0.7429645 0.5748153), wk = 0.0029326 k( 208) = ( 0.2730774 0.7429645 0.5748153), wk = 0.0029326 k( 209) = ( 0.2520715 0.7388330 0.5793120), wk = 0.0029326 k( 210) = ( 0.2310655 0.7347015 0.5838087), wk = 0.0029326 k( 211) = ( 0.2100596 0.7305700 0.5883054), wk = 0.0029326 k( 212) = ( 0.1890536 0.7264385 0.5928021), wk = 0.0029326 k( 213) = ( 0.1680477 0.7223071 0.5972988), wk = 0.0029326 k( 214) = ( 0.1470417 0.7181756 0.6017955), wk = 0.0029326 k( 215) = ( 0.1260357 0.7140441 0.6062922), wk = 0.0029326 k( 216) = ( 0.1050298 0.7099126 0.6107890), wk = 0.0029326 k( 217) = ( 0.0840238 0.7057812 0.6152857), wk = 0.0029326 k( 218) = ( 0.0630179 0.7016497 0.6197824), wk = 0.0029326 k( 219) = ( 0.0420119 0.6975182 0.6242791), wk = 0.0029326 k( 220) = ( 0.0210060 0.6933867 0.6287758), wk = 0.0029326 k( 221) = ( 0.0000000 0.6892552 0.6332725), wk = 0.0029326 k( 222) = ( 0.0000000 0.6892552 0.6332725), wk = 0.0029326 k( 223) = ( 0.0062500 0.6747093 0.6491043), wk = 0.0029326 k( 224) = ( 0.0125000 0.6601634 0.6649361), wk = 0.0029326 k( 225) = ( 0.0187500 0.6456175 0.6807679), wk = 0.0029326 k( 226) = ( 0.0250000 0.6310716 0.6965998), wk = 0.0029326 k( 227) = ( 0.0312500 0.6165256 0.7124316), wk = 0.0029326 k( 228) = ( 0.0375000 0.6019797 0.7282634), wk = 0.0029326 k( 229) = ( 0.0437500 0.5874338 0.7440952), wk = 0.0029326 k( 230) = ( 0.0500000 0.5728879 0.7599270), wk = 0.0029326 k( 231) = ( 0.0562500 0.5583420 0.7757588), wk = 0.0029326 k( 232) = ( 0.0625000 0.5437960 0.7915906), wk = 0.0029326 k( 233) = ( 0.0687500 0.5292501 0.8074224), wk = 0.0029326 k( 234) = ( 0.0750000 0.5147042 0.8232543), wk = 0.0029326 k( 235) = ( 0.0812500 0.5001583 0.8390861), wk = 0.0029326 k( 236) = ( 0.0875000 0.4856124 0.8549179), wk = 0.0029326 k( 237) = ( 0.0937500 0.4710664 0.8707497), wk = 0.0029326 k( 238) = ( 0.1000000 0.4565205 0.8865815), wk = 0.0029326 k( 239) = ( 0.1062500 0.4419746 0.9024133), wk = 0.0029326 k( 240) = ( 0.1125000 0.4274287 0.9182451), wk = 0.0029326 k( 241) = ( 0.1187500 0.4128828 0.9340769), wk = 0.0029326 k( 242) = ( 0.1250000 0.3983368 0.9499088), wk = 0.0029326 k( 243) = ( 0.1312500 0.3837909 0.9657406), wk = 0.0029326 k( 244) = ( 0.1375000 0.3692450 0.9815724), wk = 0.0029326 k( 245) = ( 0.1437500 0.3546991 0.9974042), wk = 0.0029326 k( 246) = ( 0.1500000 0.3401532 1.0132360), wk = 0.0029326 k( 247) = ( 0.1562500 0.3256072 1.0290678), wk = 0.0029326 k( 248) = ( 0.1625000 0.3110613 1.0448996), wk = 0.0029326 k( 249) = ( 0.1687500 0.2965154 1.0607315), wk = 0.0029326 k( 250) = ( 0.1750000 0.2819695 1.0765633), wk = 0.0029326 k( 251) = ( 0.1812500 0.2674236 1.0923951), wk = 0.0029326 k( 252) = ( 0.1875000 0.2528776 1.1082269), wk = 0.0029326 k( 253) = ( 0.1937500 0.2383317 1.1240587), wk = 0.0029326 k( 254) = ( 0.2000000 0.2237858 1.1398905), wk = 0.0029326 k( 255) = ( 0.2062500 0.2092399 1.1557223), wk = 0.0029326 k( 256) = ( 0.2125000 0.1946940 1.1715541), wk = 0.0029326 k( 257) = ( 0.2187500 0.1801480 1.1873860), wk = 0.0029326 k( 258) = ( 0.2250000 0.1656021 1.2032178), wk = 0.0029326 k( 259) = ( 0.2312500 0.1510562 1.2190496), wk = 0.0029326 k( 260) = ( 0.2375000 0.1365103 1.2348814), wk = 0.0029326 k( 261) = ( 0.2437500 0.1219644 1.2507132), wk = 0.0029326 k( 262) = ( 0.2500000 0.1074184 1.2665450), wk = 0.0029326 k( 263) = ( 0.2500000 0.1074184 1.2665450), wk = 0.0029326 k( 264) = ( 0.2692308 0.1156814 1.2575516), wk = 0.0029326 k( 265) = ( 0.2884615 0.1239444 1.2485582), wk = 0.0029326 k( 266) = ( 0.3076923 0.1322073 1.2395648), wk = 0.0029326 k( 267) = ( 0.3269231 0.1404703 1.2305713), wk = 0.0029326 k( 268) = ( 0.3461538 0.1487332 1.2215779), wk = 0.0029326 k( 269) = ( 0.3653846 0.1569962 1.2125845), wk = 0.0029326 k( 270) = ( 0.3846154 0.1652591 1.2035911), wk = 0.0029326 k( 271) = ( 0.4038462 0.1735221 1.1945976), wk = 0.0029326 k( 272) = ( 0.4230769 0.1817850 1.1856042), wk = 0.0029326 k( 273) = ( 0.4423077 0.1900480 1.1766108), wk = 0.0029326 k( 274) = ( 0.4615385 0.1983110 1.1676174), wk = 0.0029326 k( 275) = ( 0.4807692 0.2065739 1.1586240), wk = 0.0029326 k( 276) = ( 0.5000000 0.2148369 1.1496305), wk = 0.0029326 k( 277) = ( 0.5000000 0.2148369 1.1496305), wk = 0.0029326 k( 278) = ( 0.5000000 0.2148369 1.1270888), wk = 0.0029326 k( 279) = ( 0.5000000 0.2148369 1.1045470), wk = 0.0029326 k( 280) = ( 0.5000000 0.2148369 1.0820052), wk = 0.0029326 k( 281) = ( 0.5000000 0.2148369 1.0594634), wk = 0.0029326 k( 282) = ( 0.5000000 0.2148369 1.0369217), wk = 0.0029326 k( 283) = ( 0.5000000 0.2148369 1.0143799), wk = 0.0029326 k( 284) = ( 0.5000000 0.2148369 0.9918381), wk = 0.0029326 k( 285) = ( 0.5000000 0.2148369 0.9692963), wk = 0.0029326 k( 286) = ( 0.5000000 0.2148369 0.9467546), wk = 0.0029326 k( 287) = ( 0.5000000 0.2148369 0.9242128), wk = 0.0029326 k( 288) = ( 0.5000000 0.2148369 0.9016710), wk = 0.0029326 k( 289) = ( 0.5000000 0.2148369 0.8791292), wk = 0.0029326 k( 290) = ( 0.5000000 0.2148369 0.8565875), wk = 0.0029326 k( 291) = ( 0.5000000 0.2148369 0.8340457), wk = 0.0029326 k( 292) = ( 0.5000000 0.2148369 0.8115039), wk = 0.0029326 k( 293) = ( 0.5000000 0.2148369 0.7889621), wk = 0.0029326 k( 294) = ( 0.5000000 0.2148369 0.7664204), wk = 0.0029326 k( 295) = ( 0.5000000 0.2148369 0.7438786), wk = 0.0029326 k( 296) = ( 0.5000000 0.2148369 0.7213368), wk = 0.0029326 k( 297) = ( 0.5000000 0.2148369 0.6987950), wk = 0.0029326 k( 298) = ( 0.5000000 0.2148369 0.6762533), wk = 0.0029326 k( 299) = ( 0.5000000 0.2148369 0.6537115), wk = 0.0029326 k( 300) = ( 0.5000000 0.2148369 0.6311697), wk = 0.0029326 k( 301) = ( 0.5000000 0.2148369 0.6086279), wk = 0.0029326 k( 302) = ( 0.5000000 0.2148369 0.5860862), wk = 0.0029326 k( 303) = ( 0.5000000 0.2148369 0.5635444), wk = 0.0029326 k( 304) = ( 0.5000000 0.2148369 0.5410026), wk = 0.0029326 k( 305) = ( 0.5000000 0.2148369 0.5184608), wk = 0.0029326 k( 306) = ( 0.5000000 0.2148369 0.4959191), wk = 0.0029326 k( 307) = ( 0.5000000 0.2148369 0.4733773), wk = 0.0029326 k( 308) = ( 0.5000000 0.2148369 0.4508355), wk = 0.0029326 k( 309) = ( 0.5000000 0.2148369 0.4282937), wk = 0.0029326 k( 310) = ( 0.5000000 0.2148369 0.4057520), wk = 0.0029326 k( 311) = ( 0.5000000 0.2148369 0.3832102), wk = 0.0029326 k( 312) = ( 0.5000000 0.2148369 0.3606684), wk = 0.0029326 k( 313) = ( 0.5000000 0.2148369 0.3381266), wk = 0.0029326 k( 314) = ( 0.5000000 0.2148369 0.3155848), wk = 0.0029326 k( 315) = ( 0.5000000 0.2148369 0.2930431), wk = 0.0029326 k( 316) = ( 0.5000000 0.2148369 0.2705013), wk = 0.0029326 k( 317) = ( 0.5000000 0.2148369 0.2479595), wk = 0.0029326 k( 318) = ( 0.5000000 0.2148369 0.2254178), wk = 0.0029326 k( 319) = ( 0.5000000 0.2148369 0.2028760), wk = 0.0029326 k( 320) = ( 0.5000000 0.2148369 0.1803342), wk = 0.0029326 k( 321) = ( 0.5000000 0.2148369 0.1577924), wk = 0.0029326 k( 322) = ( 0.5000000 0.2148369 0.1352506), wk = 0.0029326 k( 323) = ( 0.5000000 0.2148369 0.1127089), wk = 0.0029326 k( 324) = ( 0.5000000 0.2148369 0.0901671), wk = 0.0029326 k( 325) = ( 0.5000000 0.2148369 0.0676253), wk = 0.0029326 k( 326) = ( 0.5000000 0.2148369 0.0450836), wk = 0.0029326 k( 327) = ( 0.5000000 0.2148369 0.0225418), wk = 0.0029326 k( 328) = ( 0.5000000 0.2148369 0.0000000), wk = 0.0029326 k( 329) = ( 0.0000000 0.0000000 1.2665450), wk = 0.0029326 k( 330) = ( 0.0208333 0.0089515 1.2665450), wk = 0.0029326 k( 331) = ( 0.0416667 0.0179031 1.2665450), wk = 0.0029326 k( 332) = ( 0.0625000 0.0268546 1.2665450), wk = 0.0029326 k( 333) = ( 0.0833333 0.0358061 1.2665450), wk = 0.0029326 k( 334) = ( 0.1041667 0.0447577 1.2665450), wk = 0.0029326 k( 335) = ( 0.1250000 0.0537092 1.2665450), wk = 0.0029326 k( 336) = ( 0.1458333 0.0626608 1.2665450), wk = 0.0029326 k( 337) = ( 0.1666667 0.0716123 1.2665450), wk = 0.0029326 k( 338) = ( 0.1875000 0.0805638 1.2665450), wk = 0.0029326 k( 339) = ( 0.2083333 0.0895154 1.2665450), wk = 0.0029326 k( 340) = ( 0.2291667 0.0984669 1.2665450), wk = 0.0029326 k( 341) = ( 0.2500000 0.1074184 1.2665450), wk = 0.0029326 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029326 k( 2) = ( 0.0000000 0.0000000 0.0089286), wk = 0.0029326 k( 3) = ( 0.0000000 0.0000000 0.0178571), wk = 0.0029326 k( 4) = ( 0.0000000 0.0000000 0.0267857), wk = 0.0029326 k( 5) = ( 0.0000000 0.0000000 0.0357143), wk = 0.0029326 k( 6) = ( 0.0000000 0.0000000 0.0446429), wk = 0.0029326 k( 7) = ( 0.0000000 0.0000000 0.0535714), wk = 0.0029326 k( 8) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0029326 k( 9) = ( 0.0000000 0.0000000 0.0714286), wk = 0.0029326 k( 10) = ( 0.0000000 0.0000000 0.0803571), wk = 0.0029326 k( 11) = ( 0.0000000 0.0000000 0.0892857), wk = 0.0029326 k( 12) = ( 0.0000000 0.0000000 0.0982143), wk = 0.0029326 k( 13) = ( 0.0000000 0.0000000 0.1071429), wk = 0.0029326 k( 14) = ( 0.0000000 0.0000000 0.1160714), wk = 0.0029326 k( 15) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0029326 k( 16) = ( 0.0000000 0.0000000 0.1339286), wk = 0.0029326 k( 17) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0029326 k( 18) = ( 0.0000000 0.0000000 0.1517857), wk = 0.0029326 k( 19) = ( 0.0000000 0.0000000 0.1607143), wk = 0.0029326 k( 20) = ( 0.0000000 0.0000000 0.1696429), wk = 0.0029326 k( 21) = ( 0.0000000 0.0000000 0.1785714), wk = 0.0029326 k( 22) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0029326 k( 23) = ( 0.0000000 0.0000000 0.1964286), wk = 0.0029326 k( 24) = ( 0.0000000 0.0000000 0.2053571), wk = 0.0029326 k( 25) = ( 0.0000000 0.0000000 0.2142857), wk = 0.0029326 k( 26) = ( 0.0000000 0.0000000 0.2232143), wk = 0.0029326 k( 27) = ( 0.0000000 0.0000000 0.2321429), wk = 0.0029326 k( 28) = ( 0.0000000 0.0000000 0.2410714), wk = 0.0029326 k( 29) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0029326 k( 30) = ( 0.0000000 0.0000000 0.2589286), wk = 0.0029326 k( 31) = ( 0.0000000 0.0000000 0.2678571), wk = 0.0029326 k( 32) = ( 0.0000000 0.0000000 0.2767857), wk = 0.0029326 k( 33) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0029326 k( 34) = ( 0.0000000 0.0000000 0.2946429), wk = 0.0029326 k( 35) = ( 0.0000000 0.0000000 0.3035714), wk = 0.0029326 k( 36) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0029326 k( 37) = ( 0.0000000 0.0000000 0.3214286), wk = 0.0029326 k( 38) = ( 0.0000000 0.0000000 0.3303571), wk = 0.0029326 k( 39) = ( 0.0000000 0.0000000 0.3392857), wk = 0.0029326 k( 40) = ( 0.0000000 0.0000000 0.3482143), wk = 0.0029326 k( 41) = ( 0.0000000 0.0000000 0.3571429), wk = 0.0029326 k( 42) = ( 0.0000000 0.0000000 0.3660714), wk = 0.0029326 k( 43) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0029326 k( 44) = ( 0.0000000 0.0000000 0.3839286), wk = 0.0029326 k( 45) = ( 0.0000000 0.0000000 0.3928571), wk = 0.0029326 k( 46) = ( 0.0000000 0.0000000 0.4017857), wk = 0.0029326 k( 47) = ( 0.0000000 0.0000000 0.4107143), wk = 0.0029326 k( 48) = ( 0.0000000 0.0000000 0.4196429), wk = 0.0029326 k( 49) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0029326 k( 50) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0029326 k( 51) = ( 0.0000000 0.0000000 0.4464286), wk = 0.0029326 k( 52) = ( 0.0000000 0.0000000 0.4553571), wk = 0.0029326 k( 53) = ( 0.0000000 0.0000000 0.4642857), wk = 0.0029326 k( 54) = ( 0.0000000 0.0000000 0.4732143), wk = 0.0029326 k( 55) = ( 0.0000000 0.0000000 0.4821429), wk = 0.0029326 k( 56) = ( 0.0000000 0.0000000 0.4910714), wk = 0.0029326 k( 57) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029326 k( 58) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029326 k( 59) = ( -0.0076925 0.0076925 0.5000000), wk = 0.0029326 k( 60) = ( -0.0153850 0.0153850 0.5000000), wk = 0.0029326 k( 61) = ( -0.0230774 0.0230774 0.5000000), wk = 0.0029326 k( 62) = ( -0.0307699 0.0307699 0.5000000), wk = 0.0029326 k( 63) = ( -0.0384624 0.0384624 0.5000000), wk = 0.0029326 k( 64) = ( -0.0461549 0.0461549 0.5000000), wk = 0.0029326 k( 65) = ( -0.0461549 0.0461549 0.5000000), wk = 0.0029326 k( 66) = ( -0.0524583 0.0524583 0.4936966), wk = 0.0029326 k( 67) = ( -0.0587617 0.0587617 0.4873932), wk = 0.0029326 k( 68) = ( -0.0650651 0.0650651 0.4810898), wk = 0.0029326 k( 69) = ( -0.0713685 0.0713685 0.4747864), wk = 0.0029326 k( 70) = ( -0.0776719 0.0776719 0.4684830), wk = 0.0029326 k( 71) = ( -0.0839753 0.0839753 0.4621796), wk = 0.0029326 k( 72) = ( -0.0902787 0.0902787 0.4558762), wk = 0.0029326 k( 73) = ( -0.0965821 0.0965821 0.4495728), wk = 0.0029326 k( 74) = ( -0.1028855 0.1028855 0.4432694), wk = 0.0029326 k( 75) = ( -0.1091889 0.1091889 0.4369660), wk = 0.0029326 k( 76) = ( -0.1154923 0.1154923 0.4306625), wk = 0.0029326 k( 77) = ( -0.1217957 0.1217957 0.4243592), wk = 0.0029326 k( 78) = ( -0.1280991 0.1280991 0.4180557), wk = 0.0029326 k( 79) = ( -0.1344025 0.1344025 0.4117523), wk = 0.0029326 k( 80) = ( -0.1407059 0.1407059 0.4054489), wk = 0.0029326 k( 81) = ( -0.1470094 0.1470093 0.3991455), wk = 0.0029326 k( 82) = ( -0.1533128 0.1533128 0.3928421), wk = 0.0029326 k( 83) = ( -0.1596162 0.1596162 0.3865387), wk = 0.0029326 k( 84) = ( -0.1659196 0.1659196 0.3802353), wk = 0.0029326 k( 85) = ( -0.1722230 0.1722230 0.3739319), wk = 0.0029326 k( 86) = ( -0.1785264 0.1785264 0.3676285), wk = 0.0029326 k( 87) = ( -0.1848298 0.1848298 0.3613251), wk = 0.0029326 k( 88) = ( -0.1911332 0.1911332 0.3550217), wk = 0.0029326 k( 89) = ( -0.1974366 0.1974366 0.3487183), wk = 0.0029326 k( 90) = ( -0.2037400 0.2037400 0.3424149), wk = 0.0029326 k( 91) = ( -0.2100434 0.2100434 0.3361115), wk = 0.0029326 k( 92) = ( -0.2163468 0.2163468 0.3298081), wk = 0.0029326 k( 93) = ( -0.2226502 0.2226502 0.3235047), wk = 0.0029326 k( 94) = ( -0.2289536 0.2289536 0.3172013), wk = 0.0029326 k( 95) = ( -0.2352570 0.2352570 0.3108979), wk = 0.0029326 k( 96) = ( -0.2415604 0.2415604 0.3045945), wk = 0.0029326 k( 97) = ( -0.2478638 0.2478638 0.2982911), wk = 0.0029326 k( 98) = ( -0.2541672 0.2541672 0.2919876), wk = 0.0029326 k( 99) = ( -0.2604706 0.2604706 0.2856842), wk = 0.0029326 k( 100) = ( -0.2667740 0.2667740 0.2793809), wk = 0.0029326 k( 101) = ( -0.2730774 0.2730774 0.2730774), wk = 0.0029326 k( 102) = ( -0.2730774 0.2730774 0.2730774), wk = 0.0029326 k( 103) = ( -0.2667268 0.2667268 0.2667268), wk = 0.0029326 k( 104) = ( -0.2603762 0.2603762 0.2603762), wk = 0.0029326 k( 105) = ( -0.2540255 0.2540255 0.2540255), wk = 0.0029326 k( 106) = ( -0.2476749 0.2476749 0.2476749), wk = 0.0029326 k( 107) = ( -0.2413242 0.2413242 0.2413242), wk = 0.0029326 k( 108) = ( -0.2349736 0.2349736 0.2349736), wk = 0.0029326 k( 109) = ( -0.2286230 0.2286230 0.2286230), wk = 0.0029326 k( 110) = ( -0.2222723 0.2222723 0.2222723), wk = 0.0029326 k( 111) = ( -0.2159217 0.2159217 0.2159217), wk = 0.0029326 k( 112) = ( -0.2095711 0.2095711 0.2095711), wk = 0.0029326 k( 113) = ( -0.2032204 0.2032204 0.2032204), wk = 0.0029326 k( 114) = ( -0.1968698 0.1968698 0.1968698), wk = 0.0029326 k( 115) = ( -0.1905191 0.1905191 0.1905191), wk = 0.0029326 k( 116) = ( -0.1841685 0.1841685 0.1841685), wk = 0.0029326 k( 117) = ( -0.1778179 0.1778179 0.1778179), wk = 0.0029326 k( 118) = ( -0.1714672 0.1714672 0.1714672), wk = 0.0029326 k( 119) = ( -0.1651166 0.1651166 0.1651166), wk = 0.0029326 k( 120) = ( -0.1587659 0.1587659 0.1587659), wk = 0.0029326 k( 121) = ( -0.1524153 0.1524153 0.1524153), wk = 0.0029326 k( 122) = ( -0.1460647 0.1460647 0.1460647), wk = 0.0029326 k( 123) = ( -0.1397140 0.1397140 0.1397140), wk = 0.0029326 k( 124) = ( -0.1333634 0.1333634 0.1333634), wk = 0.0029326 k( 125) = ( -0.1270128 0.1270128 0.1270128), wk = 0.0029326 k( 126) = ( -0.1206621 0.1206621 0.1206621), wk = 0.0029326 k( 127) = ( -0.1143115 0.1143115 0.1143115), wk = 0.0029326 k( 128) = ( -0.1079608 0.1079609 0.1079608), wk = 0.0029326 k( 129) = ( -0.1016102 0.1016102 0.1016102), wk = 0.0029326 k( 130) = ( -0.0952596 0.0952596 0.0952596), wk = 0.0029326 k( 131) = ( -0.0889089 0.0889089 0.0889089), wk = 0.0029326 k( 132) = ( -0.0825583 0.0825583 0.0825583), wk = 0.0029326 k( 133) = ( -0.0762077 0.0762077 0.0762077), wk = 0.0029326 k( 134) = ( -0.0698570 0.0698570 0.0698570), wk = 0.0029326 k( 135) = ( -0.0635064 0.0635064 0.0635064), wk = 0.0029326 k( 136) = ( -0.0571557 0.0571557 0.0571557), wk = 0.0029326 k( 137) = ( -0.0508051 0.0508051 0.0508051), wk = 0.0029326 k( 138) = ( -0.0444545 0.0444545 0.0444545), wk = 0.0029326 k( 139) = ( -0.0381038 0.0381038 0.0381038), wk = 0.0029326 k( 140) = ( -0.0317532 0.0317532 0.0317532), wk = 0.0029326 k( 141) = ( -0.0254025 0.0254025 0.0254026), wk = 0.0029326 k( 142) = ( -0.0190519 0.0190519 0.0190519), wk = 0.0029326 k( 143) = ( -0.0127013 0.0127013 0.0127013), wk = 0.0029326 k( 144) = ( -0.0063506 0.0063506 0.0063506), wk = 0.0029326 k( 145) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029326 k( 146) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029326 k( 147) = ( 0.0208333 0.0208333 -0.0208333), wk = 0.0029326 k( 148) = ( 0.0416667 0.0416667 -0.0416667), wk = 0.0029326 k( 149) = ( 0.0625000 0.0625000 -0.0625000), wk = 0.0029326 k( 150) = ( 0.0833333 0.0833333 -0.0833333), wk = 0.0029326 k( 151) = ( 0.1041667 0.1041667 -0.1041667), wk = 0.0029326 k( 152) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0029326 k( 153) = ( 0.1458333 0.1458333 -0.1458333), wk = 0.0029326 k( 154) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0029326 k( 155) = ( 0.1875000 0.1875000 -0.1875000), wk = 0.0029326 k( 156) = ( 0.2083333 0.2083333 -0.2083333), wk = 0.0029326 k( 157) = ( 0.2291667 0.2291667 -0.2291667), wk = 0.0029326 k( 158) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0029326 k( 159) = ( 0.2708333 0.2708333 -0.2708333), wk = 0.0029326 k( 160) = ( 0.2916667 0.2916667 -0.2916667), wk = 0.0029326 k( 161) = ( 0.3125000 0.3125000 -0.3125000), wk = 0.0029326 k( 162) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0029326 k( 163) = ( 0.3541667 0.3541667 -0.3541667), wk = 0.0029326 k( 164) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0029326 k( 165) = ( 0.3958333 0.3958333 -0.3958333), wk = 0.0029326 k( 166) = ( 0.4166667 0.4166667 -0.4166667), wk = 0.0029326 k( 167) = ( 0.4375000 0.4375000 -0.4375000), wk = 0.0029326 k( 168) = ( 0.4583333 0.4583333 -0.4583333), wk = 0.0029326 k( 169) = ( 0.4791667 0.4791667 -0.4791667), wk = 0.0029326 k( 170) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0029326 k( 171) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0029326 k( 172) = ( 0.4936966 0.5063034 -0.4936966), wk = 0.0029326 k( 173) = ( 0.4873932 0.5126068 -0.4873932), wk = 0.0029326 k( 174) = ( 0.4810898 0.5189102 -0.4810898), wk = 0.0029326 k( 175) = ( 0.4747864 0.5252136 -0.4747864), wk = 0.0029326 k( 176) = ( 0.4684830 0.5315170 -0.4684830), wk = 0.0029326 k( 177) = ( 0.4621796 0.5378204 -0.4621796), wk = 0.0029326 k( 178) = ( 0.4558762 0.5441238 -0.4558762), wk = 0.0029326 k( 179) = ( 0.4495728 0.5504272 -0.4495728), wk = 0.0029326 k( 180) = ( 0.4432694 0.5567306 -0.4432694), wk = 0.0029326 k( 181) = ( 0.4369660 0.5630340 -0.4369660), wk = 0.0029326 k( 182) = ( 0.4306625 0.5693375 -0.4306625), wk = 0.0029326 k( 183) = ( 0.4243592 0.5756408 -0.4243592), wk = 0.0029326 k( 184) = ( 0.4180557 0.5819443 -0.4180557), wk = 0.0029326 k( 185) = ( 0.4117523 0.5882477 -0.4117523), wk = 0.0029326 k( 186) = ( 0.4054489 0.5945511 -0.4054489), wk = 0.0029326 k( 187) = ( 0.3991455 0.6008545 -0.3991455), wk = 0.0029326 k( 188) = ( 0.3928421 0.6071579 -0.3928421), wk = 0.0029326 k( 189) = ( 0.3865387 0.6134613 -0.3865387), wk = 0.0029326 k( 190) = ( 0.3802353 0.6197647 -0.3802353), wk = 0.0029326 k( 191) = ( 0.3739319 0.6260681 -0.3739319), wk = 0.0029326 k( 192) = ( 0.3676285 0.6323715 -0.3676285), wk = 0.0029326 k( 193) = ( 0.3613251 0.6386749 -0.3613251), wk = 0.0029326 k( 194) = ( 0.3550217 0.6449783 -0.3550217), wk = 0.0029326 k( 195) = ( 0.3487183 0.6512817 -0.3487183), wk = 0.0029326 k( 196) = ( 0.3424149 0.6575851 -0.3424149), wk = 0.0029326 k( 197) = ( 0.3361115 0.6638885 -0.3361115), wk = 0.0029326 k( 198) = ( 0.3298081 0.6701919 -0.3298081), wk = 0.0029326 k( 199) = ( 0.3235047 0.6764953 -0.3235047), wk = 0.0029326 k( 200) = ( 0.3172013 0.6827987 -0.3172013), wk = 0.0029326 k( 201) = ( 0.3108979 0.6891021 -0.3108979), wk = 0.0029326 k( 202) = ( 0.3045945 0.6954055 -0.3045945), wk = 0.0029326 k( 203) = ( 0.2982911 0.7017089 -0.2982911), wk = 0.0029326 k( 204) = ( 0.2919876 0.7080123 -0.2919876), wk = 0.0029326 k( 205) = ( 0.2856842 0.7143157 -0.2856842), wk = 0.0029326 k( 206) = ( 0.2793809 0.7206191 -0.2793809), wk = 0.0029326 k( 207) = ( 0.2730774 0.7269226 -0.2730774), wk = 0.0029326 k( 208) = ( 0.2730774 0.7269226 -0.2730774), wk = 0.0029326 k( 209) = ( 0.2520715 0.7094670 -0.2520715), wk = 0.0029326 k( 210) = ( 0.2310655 0.6920114 -0.2310655), wk = 0.0029326 k( 211) = ( 0.2100596 0.6745558 -0.2100596), wk = 0.0029326 k( 212) = ( 0.1890536 0.6571002 -0.1890536), wk = 0.0029326 k( 213) = ( 0.1680477 0.6396447 -0.1680477), wk = 0.0029326 k( 214) = ( 0.1470417 0.6221891 -0.1470417), wk = 0.0029326 k( 215) = ( 0.1260357 0.6047335 -0.1260357), wk = 0.0029326 k( 216) = ( 0.1050298 0.5872779 -0.1050298), wk = 0.0029326 k( 217) = ( 0.0840238 0.5698223 -0.0840238), wk = 0.0029326 k( 218) = ( 0.0630179 0.5523667 -0.0630179), wk = 0.0029326 k( 219) = ( 0.0420119 0.5349112 -0.0420119), wk = 0.0029326 k( 220) = ( 0.0210060 0.5174556 -0.0210060), wk = 0.0029326 k( 221) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0029326 k( 222) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0029326 k( 223) = ( 0.0062500 0.4937500 0.0062500), wk = 0.0029326 k( 224) = ( 0.0125000 0.4875000 0.0125000), wk = 0.0029326 k( 225) = ( 0.0187500 0.4812500 0.0187500), wk = 0.0029326 k( 226) = ( 0.0250000 0.4750000 0.0250000), wk = 0.0029326 k( 227) = ( 0.0312500 0.4687500 0.0312500), wk = 0.0029326 k( 228) = ( 0.0375000 0.4625000 0.0375000), wk = 0.0029326 k( 229) = ( 0.0437500 0.4562500 0.0437500), wk = 0.0029326 k( 230) = ( 0.0500000 0.4500000 0.0500000), wk = 0.0029326 k( 231) = ( 0.0562500 0.4437500 0.0562500), wk = 0.0029326 k( 232) = ( 0.0625000 0.4375000 0.0625000), wk = 0.0029326 k( 233) = ( 0.0687500 0.4312500 0.0687500), wk = 0.0029326 k( 234) = ( 0.0750000 0.4250000 0.0750000), wk = 0.0029326 k( 235) = ( 0.0812500 0.4187500 0.0812500), wk = 0.0029326 k( 236) = ( 0.0875000 0.4125000 0.0875000), wk = 0.0029326 k( 237) = ( 0.0937500 0.4062500 0.0937500), wk = 0.0029326 k( 238) = ( 0.1000000 0.4000000 0.1000000), wk = 0.0029326 k( 239) = ( 0.1062500 0.3937500 0.1062500), wk = 0.0029326 k( 240) = ( 0.1125000 0.3875000 0.1125000), wk = 0.0029326 k( 241) = ( 0.1187500 0.3812500 0.1187500), wk = 0.0029326 k( 242) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0029326 k( 243) = ( 0.1312500 0.3687500 0.1312500), wk = 0.0029326 k( 244) = ( 0.1375000 0.3625000 0.1375000), wk = 0.0029326 k( 245) = ( 0.1437500 0.3562500 0.1437500), wk = 0.0029326 k( 246) = ( 0.1500000 0.3500000 0.1500000), wk = 0.0029326 k( 247) = ( 0.1562500 0.3437500 0.1562500), wk = 0.0029326 k( 248) = ( 0.1625000 0.3375000 0.1625000), wk = 0.0029326 k( 249) = ( 0.1687500 0.3312500 0.1687500), wk = 0.0029326 k( 250) = ( 0.1750000 0.3250000 0.1750000), wk = 0.0029326 k( 251) = ( 0.1812500 0.3187500 0.1812500), wk = 0.0029326 k( 252) = ( 0.1875000 0.3125000 0.1875000), wk = 0.0029326 k( 253) = ( 0.1937500 0.3062500 0.1937500), wk = 0.0029326 k( 254) = ( 0.2000000 0.3000000 0.2000000), wk = 0.0029326 k( 255) = ( 0.2062500 0.2937500 0.2062500), wk = 0.0029326 k( 256) = ( 0.2125000 0.2875000 0.2125000), wk = 0.0029326 k( 257) = ( 0.2187500 0.2812500 0.2187500), wk = 0.0029326 k( 258) = ( 0.2250000 0.2750000 0.2250000), wk = 0.0029326 k( 259) = ( 0.2312500 0.2687500 0.2312500), wk = 0.0029326 k( 260) = ( 0.2375000 0.2625000 0.2375000), wk = 0.0029326 k( 261) = ( 0.2437500 0.2562500 0.2437500), wk = 0.0029326 k( 262) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029326 k( 263) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029326 k( 264) = ( 0.2692308 0.2692308 0.2272189), wk = 0.0029326 k( 265) = ( 0.2884615 0.2884615 0.2044377), wk = 0.0029326 k( 266) = ( 0.3076923 0.3076923 0.1816566), wk = 0.0029326 k( 267) = ( 0.3269231 0.3269231 0.1588754), wk = 0.0029326 k( 268) = ( 0.3461538 0.3461538 0.1360943), wk = 0.0029326 k( 269) = ( 0.3653846 0.3653846 0.1133131), wk = 0.0029326 k( 270) = ( 0.3846154 0.3846154 0.0905320), wk = 0.0029326 k( 271) = ( 0.4038462 0.4038462 0.0677508), wk = 0.0029326 k( 272) = ( 0.4230769 0.4230769 0.0449697), wk = 0.0029326 k( 273) = ( 0.4423077 0.4423077 0.0221886), wk = 0.0029326 k( 274) = ( 0.4615385 0.4615385 -0.0005926), wk = 0.0029326 k( 275) = ( 0.4807692 0.4807692 -0.0233737), wk = 0.0029326 k( 276) = ( 0.5000000 0.5000000 -0.0461549), wk = 0.0029326 k( 277) = ( 0.5000000 0.5000000 -0.0461549), wk = 0.0029326 k( 278) = ( 0.5000000 0.5000000 -0.0550538), wk = 0.0029326 k( 279) = ( 0.5000000 0.5000000 -0.0639527), wk = 0.0029326 k( 280) = ( 0.5000000 0.5000000 -0.0728517), wk = 0.0029326 k( 281) = ( 0.5000000 0.5000000 -0.0817506), wk = 0.0029326 k( 282) = ( 0.5000000 0.5000000 -0.0906495), wk = 0.0029326 k( 283) = ( 0.5000000 0.5000000 -0.0995484), wk = 0.0029326 k( 284) = ( 0.5000000 0.5000000 -0.1084474), wk = 0.0029326 k( 285) = ( 0.5000000 0.5000000 -0.1173463), wk = 0.0029326 k( 286) = ( 0.5000000 0.5000000 -0.1262452), wk = 0.0029326 k( 287) = ( 0.5000000 0.5000000 -0.1351441), wk = 0.0029326 k( 288) = ( 0.5000000 0.5000000 -0.1440430), wk = 0.0029326 k( 289) = ( 0.5000000 0.5000000 -0.1529420), wk = 0.0029326 k( 290) = ( 0.5000000 0.5000000 -0.1618409), wk = 0.0029326 k( 291) = ( 0.5000000 0.5000000 -0.1707398), wk = 0.0029326 k( 292) = ( 0.5000000 0.5000000 -0.1796387), wk = 0.0029326 k( 293) = ( 0.5000000 0.5000000 -0.1885377), wk = 0.0029326 k( 294) = ( 0.5000000 0.5000000 -0.1974366), wk = 0.0029326 k( 295) = ( 0.5000000 0.5000000 -0.2063355), wk = 0.0029326 k( 296) = ( 0.5000000 0.5000000 -0.2152344), wk = 0.0029326 k( 297) = ( 0.5000000 0.5000000 -0.2241334), wk = 0.0029326 k( 298) = ( 0.5000000 0.5000000 -0.2330323), wk = 0.0029326 k( 299) = ( 0.5000000 0.5000000 -0.2419312), wk = 0.0029326 k( 300) = ( 0.5000000 0.5000000 -0.2508301), wk = 0.0029326 k( 301) = ( 0.5000000 0.5000000 -0.2597291), wk = 0.0029326 k( 302) = ( 0.5000000 0.5000000 -0.2686280), wk = 0.0029326 k( 303) = ( 0.5000000 0.5000000 -0.2775269), wk = 0.0029326 k( 304) = ( 0.5000000 0.5000000 -0.2864258), wk = 0.0029326 k( 305) = ( 0.5000000 0.5000000 -0.2953248), wk = 0.0029326 k( 306) = ( 0.5000000 0.5000000 -0.3042237), wk = 0.0029326 k( 307) = ( 0.5000000 0.5000000 -0.3131226), wk = 0.0029326 k( 308) = ( 0.5000000 0.5000000 -0.3220215), wk = 0.0029326 k( 309) = ( 0.5000000 0.5000000 -0.3309205), wk = 0.0029326 k( 310) = ( 0.5000000 0.5000000 -0.3398194), wk = 0.0029326 k( 311) = ( 0.5000000 0.5000000 -0.3487183), wk = 0.0029326 k( 312) = ( 0.5000000 0.5000000 -0.3576172), wk = 0.0029326 k( 313) = ( 0.5000000 0.5000000 -0.3665161), wk = 0.0029326 k( 314) = ( 0.5000000 0.5000000 -0.3754151), wk = 0.0029326 k( 315) = ( 0.5000000 0.5000000 -0.3843140), wk = 0.0029326 k( 316) = ( 0.5000000 0.5000000 -0.3932129), wk = 0.0029326 k( 317) = ( 0.5000000 0.5000000 -0.4021118), wk = 0.0029326 k( 318) = ( 0.5000000 0.5000000 -0.4110108), wk = 0.0029326 k( 319) = ( 0.5000000 0.5000000 -0.4199097), wk = 0.0029326 k( 320) = ( 0.5000000 0.5000000 -0.4288086), wk = 0.0029326 k( 321) = ( 0.5000000 0.5000000 -0.4377075), wk = 0.0029326 k( 322) = ( 0.5000000 0.5000000 -0.4466065), wk = 0.0029326 k( 323) = ( 0.5000000 0.5000000 -0.4555054), wk = 0.0029326 k( 324) = ( 0.5000000 0.5000000 -0.4644043), wk = 0.0029326 k( 325) = ( 0.5000000 0.5000000 -0.4733032), wk = 0.0029326 k( 326) = ( 0.5000000 0.5000000 -0.4822022), wk = 0.0029326 k( 327) = ( 0.5000000 0.5000000 -0.4911011), wk = 0.0029326 k( 328) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0029326 k( 329) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029326 k( 330) = ( 0.0208333 0.0208333 0.4791667), wk = 0.0029326 k( 331) = ( 0.0416667 0.0416667 0.4583333), wk = 0.0029326 k( 332) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0029326 k( 333) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0029326 k( 334) = ( 0.1041667 0.1041667 0.3958333), wk = 0.0029326 k( 335) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0029326 k( 336) = ( 0.1458333 0.1458333 0.3541667), wk = 0.0029326 k( 337) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0029326 k( 338) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0029326 k( 339) = ( 0.2083333 0.2083333 0.2916667), wk = 0.0029326 k( 340) = ( 0.2291667 0.2291667 0.2708333), wk = 0.0029326 k( 341) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029326 Dense grid: 55675 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 29377 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 214, 52) NL pseudopotentials 0.28 Mb ( 107, 171) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.01 Mb ( 1546) G-vector shells 0.01 Mb ( 729) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.68 Mb ( 214, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.27 Mb ( 171, 2, 52) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./BaxZnPx2.save/charge-density.dat Starting wfc are 62 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.0 secs Computing kpt #: 2 total cpu time spent up to now is 4.6 secs Computing kpt #: 3 total cpu time spent up to now is 5.2 secs Computing kpt #: 4 total cpu time spent up to now is 5.8 secs Computing kpt #: 5 total cpu time spent up to now is 6.4 secs Computing kpt #: 6 total cpu time spent up to now is 7.0 secs Computing kpt #: 7 total cpu time spent up to now is 7.7 secs Computing kpt #: 8 total cpu time spent up to now is 8.3 secs Computing kpt #: 9 total cpu time spent up to now is 8.9 secs Computing kpt #: 10 total cpu time spent up to now is 9.5 secs Computing kpt #: 11 total cpu time spent up to now is 10.2 secs Computing kpt #: 12 total cpu time spent up to now is 10.8 secs Computing kpt #: 13 total cpu time spent up to now is 11.5 secs Computing kpt #: 14 total cpu time spent up to now is 12.1 secs Computing kpt #: 15 total cpu time spent up to now is 12.8 secs Computing kpt #: 16 total cpu time spent up to now is 13.5 secs Computing kpt #: 17 total cpu time spent up to now is 14.2 secs Computing kpt #: 18 total cpu time spent up to now is 14.9 secs Computing kpt #: 19 total cpu time spent up to now is 15.6 secs Computing kpt #: 20 total cpu time spent up to now is 16.3 secs Computing kpt #: 21 total cpu time spent up to now is 17.0 secs Computing kpt #: 22 total cpu time spent up to now is 17.7 secs Computing kpt #: 23 total cpu time spent up to now is 18.4 secs Computing kpt #: 24 total cpu time spent up to now is 19.1 secs Computing kpt #: 25 total cpu time spent up to now is 19.7 secs Computing kpt #: 26 total cpu time spent up to now is 20.4 secs Computing kpt #: 27 total cpu time spent up to now is 21.1 secs Computing kpt #: 28 total cpu time spent up to now is 21.8 secs Computing kpt #: 29 total cpu time spent up to now is 22.4 secs Computing kpt #: 30 total cpu time spent up to now is 23.1 secs Computing kpt #: 31 total cpu time spent up to now is 23.7 secs Computing kpt #: 32 total cpu time spent up to now is 24.3 secs Computing kpt #: 33 total cpu time spent up to now is 24.9 secs Computing kpt #: 34 total cpu time spent up to now is 25.5 secs Computing kpt #: 35 total cpu time spent up to now is 26.2 secs Computing kpt #: 36 total cpu time spent up to now is 26.8 secs Computing kpt #: 37 total cpu time spent up to now is 27.4 secs Computing kpt #: 38 total cpu time spent up to now is 28.0 secs Computing kpt #: 39 total cpu time spent up to now is 28.6 secs Computing kpt #: 40 total cpu time spent up to now is 29.2 secs Computing kpt #: 41 total cpu time spent up to now is 29.8 secs Computing kpt #: 42 total cpu time spent up to now is 30.4 secs Computing kpt #: 43 total cpu time spent up to now is 31.0 secs Computing kpt #: 44 total cpu time spent up to now is 31.6 secs Computing kpt #: 45 total cpu time spent up to now is 32.2 secs Computing kpt #: 46 total cpu time spent up to now is 32.7 secs Computing kpt #: 47 total cpu time spent up to now is 33.3 secs Computing kpt #: 48 total cpu time spent up to now is 33.9 secs Computing kpt #: 49 total cpu time spent up to now is 34.5 secs Computing kpt #: 50 total cpu time spent up to now is 35.1 secs Computing kpt #: 51 total cpu time spent up to now is 35.7 secs Computing kpt #: 52 total cpu time spent up to now is 36.3 secs Computing kpt #: 53 total cpu time spent up to now is 36.8 secs Computing kpt #: 54 total cpu time spent up to now is 37.4 secs Computing kpt #: 55 total cpu time spent up to now is 38.0 secs Computing kpt #: 56 total cpu time spent up to now is 38.6 secs Computing kpt #: 57 total cpu time spent up to now is 39.2 secs Computing kpt #: 58 total cpu time spent up to now is 39.7 secs Computing kpt #: 59 total cpu time spent up to now is 40.3 secs Computing kpt #: 60 total cpu time spent up to now is 40.9 secs Computing kpt #: 61 total cpu time spent up to now is 41.5 secs Computing kpt #: 62 total cpu time spent up to now is 42.0 secs Computing kpt #: 63 total cpu time spent up to now is 42.6 secs Computing kpt #: 64 total cpu time spent up to now is 43.2 secs Computing kpt #: 65 total cpu time spent up to now is 43.8 secs Computing kpt #: 66 total cpu time spent up to now is 44.4 secs Computing kpt #: 67 total cpu time spent up to now is 45.0 secs Computing kpt #: 68 total cpu time spent up to now is 45.6 secs Computing kpt #: 69 total cpu time spent up to now is 46.2 secs Computing kpt #: 70 total cpu time spent up to now is 46.8 secs Computing kpt #: 71 total cpu time spent up to now is 47.4 secs Computing kpt #: 72 total cpu time spent up to now is 48.0 secs Computing kpt #: 73 total cpu time spent up to now is 48.6 secs Computing kpt #: 74 total cpu time spent up to now is 49.3 secs Computing kpt #: 75 total cpu time spent up to now is 49.9 secs Computing kpt #: 76 total cpu time spent up to now is 50.5 secs Computing kpt #: 77 total cpu time spent up to now is 51.1 secs Computing kpt #: 78 total cpu time spent up to now is 51.8 secs Computing kpt #: 79 total cpu time spent up to now is 52.4 secs Computing kpt #: 80 total cpu time spent up to now is 53.0 secs Computing kpt #: 81 total cpu time spent up to now is 53.7 secs Computing kpt #: 82 total cpu time spent up to now is 54.4 secs Computing kpt #: 83 total cpu time spent up to now is 55.0 secs Computing kpt #: 84 total cpu time spent up to now is 55.7 secs Computing kpt #: 85 total cpu time spent up to now is 56.4 secs Computing kpt #: 86 total cpu time spent up to now is 57.1 secs Computing kpt #: 87 total cpu time spent up to now is 57.7 secs Computing kpt #: 88 total cpu time spent up to now is 58.4 secs Computing kpt #: 89 total cpu time spent up to now is 59.1 secs Computing kpt #: 90 total cpu time spent up to now is 59.7 secs Computing kpt #: 91 total cpu time spent up to now is 60.4 secs Computing kpt #: 92 total cpu time spent up to now is 61.1 secs Computing kpt #: 93 total cpu time spent up to now is 61.7 secs Computing kpt #: 94 total cpu time spent up to now is 62.4 secs Computing kpt #: 95 total cpu time spent up to now is 63.1 secs Computing kpt #: 96 total cpu time spent up to now is 63.8 secs Computing kpt #: 97 total cpu time spent up to now is 64.5 secs Computing kpt #: 98 total cpu time spent up to now is 65.2 secs Computing kpt #: 99 total cpu time spent up to now is 65.8 secs Computing kpt #: 100 total cpu time spent up to now is 66.5 secs Computing kpt #: 101 total cpu time spent up to now is 67.2 secs Computing kpt #: 102 total cpu time spent up to now is 67.8 secs Computing kpt #: 103 total cpu time spent up to now is 68.4 secs Computing kpt #: 104 total cpu time spent up to now is 69.1 secs Computing kpt #: 105 total cpu time spent up to now is 69.8 secs Computing kpt #: 106 total cpu time spent up to now is 70.5 secs Computing kpt #: 107 total cpu time spent up to now is 71.2 secs Computing kpt #: 108 total cpu time spent up to now is 71.9 secs Computing kpt #: 109 total cpu time spent up to now is 72.6 secs Computing kpt #: 110 total cpu time spent up to now is 73.3 secs Computing kpt #: 111 total cpu time spent up to now is 74.0 secs Computing kpt #: 112 total cpu time spent up to now is 74.8 secs Computing kpt #: 113 total cpu time spent up to now is 75.6 secs Computing kpt #: 114 total cpu time spent up to now is 76.4 secs Computing kpt #: 115 total cpu time spent up to now is 77.2 secs Computing kpt #: 116 total cpu time spent up to now is 78.1 secs Computing kpt #: 117 total cpu time spent up to now is 78.9 secs Computing kpt #: 118 total cpu time spent up to now is 79.8 secs Computing kpt #: 119 total cpu time spent up to now is 80.8 secs Computing kpt #: 120 total cpu time spent up to now is 81.6 secs Computing kpt #: 121 total cpu time spent up to now is 82.3 secs Computing kpt #: 122 total cpu time spent up to now is 83.1 secs Computing kpt #: 123 total cpu time spent up to now is 83.9 secs Computing kpt #: 124 total cpu time spent up to now is 84.7 secs Computing kpt #: 125 total cpu time spent up to now is 85.5 secs Computing kpt #: 126 total cpu time spent up to now is 86.2 secs Computing kpt #: 127 total cpu time spent up to now is 87.0 secs Computing kpt #: 128 total cpu time spent up to now is 87.7 secs Computing kpt #: 129 total cpu time spent up to now is 88.4 secs Computing kpt #: 130 total cpu time spent up to now is 89.1 secs Computing kpt #: 131 total cpu time spent up to now is 89.8 secs Computing kpt #: 132 total cpu time spent up to now is 90.5 secs Computing kpt #: 133 total cpu time spent up to now is 91.1 secs Computing kpt #: 134 total cpu time spent up to now is 91.8 secs Computing kpt #: 135 total cpu time spent up to now is 92.4 secs Computing kpt #: 136 total cpu time spent up to now is 93.1 secs Computing kpt #: 137 total cpu time spent up to now is 93.7 secs Computing kpt #: 138 total cpu time spent up to now is 94.3 secs Computing kpt #: 139 total cpu time spent up to now is 94.9 secs Computing kpt #: 140 total cpu time spent up to now is 95.5 secs Computing kpt #: 141 total cpu time spent up to now is 96.1 secs Computing kpt #: 142 total cpu time spent up to now is 96.7 secs Computing kpt #: 143 total cpu time spent up to now is 97.3 secs Computing kpt #: 144 total cpu time spent up to now is 97.9 secs Computing kpt #: 145 total cpu time spent up to now is 98.5 secs Computing kpt #: 146 total cpu time spent up to now is 99.1 secs Computing kpt #: 147 total cpu time spent up to now is 99.7 secs Computing kpt #: 148 total cpu time spent up to now is 100.3 secs Computing kpt #: 149 total cpu time spent up to now is 100.9 secs Computing kpt #: 150 total cpu time spent up to now is 101.5 secs Computing kpt #: 151 total cpu time spent up to now is 102.1 secs Computing kpt #: 152 total cpu time spent up to now is 102.7 secs Computing kpt #: 153 total cpu time spent up to now is 103.3 secs Computing kpt #: 154 total cpu time spent up to now is 103.9 secs Computing kpt #: 155 total cpu time spent up to now is 104.5 secs Computing kpt #: 156 total cpu time spent up to now is 105.1 secs Computing kpt #: 157 total cpu time spent up to now is 105.7 secs Computing kpt #: 158 total cpu time spent up to now is 106.3 secs Computing kpt #: 159 total cpu time spent up to now is 106.9 secs Computing kpt #: 160 total cpu time spent up to now is 107.5 secs Computing kpt #: 161 total cpu time spent up to now is 108.2 secs Computing kpt #: 162 total cpu time spent up to now is 108.8 secs Computing kpt #: 163 total cpu time spent up to now is 109.4 secs Computing kpt #: 164 total cpu time spent up to now is 110.1 secs Computing kpt #: 165 total cpu time spent up to now is 110.7 secs Computing kpt #: 166 total cpu time spent up to now is 111.4 secs Computing kpt #: 167 total cpu time spent up to now is 112.1 secs Computing kpt #: 168 total cpu time spent up to now is 112.8 secs Computing kpt #: 169 total cpu time spent up to now is 113.6 secs Computing kpt #: 170 total cpu time spent up to now is 114.2 secs Computing kpt #: 171 total cpu time spent up to now is 114.9 secs Computing kpt #: 172 total cpu time spent up to now is 115.6 secs Computing kpt #: 173 total cpu time spent up to now is 116.2 secs Computing kpt #: 174 total cpu time spent up to now is 116.9 secs Computing kpt #: 175 total cpu time spent up to now is 117.6 secs Computing kpt #: 176 total cpu time spent up to now is 118.3 secs Computing kpt #: 177 total cpu time spent up to now is 118.9 secs Computing kpt #: 178 total cpu time spent up to now is 119.6 secs Computing kpt #: 179 total cpu time spent up to now is 120.3 secs Computing kpt #: 180 total cpu time spent up to now is 121.0 secs Computing kpt #: 181 total cpu time spent up to now is 121.6 secs Computing kpt #: 182 total cpu time spent up to now is 122.3 secs Computing kpt #: 183 total cpu time spent up to now is 122.9 secs Computing kpt #: 184 total cpu time spent up to now is 123.6 secs Computing kpt #: 185 total cpu time spent up to now is 124.2 secs Computing kpt #: 186 total cpu time spent up to now is 124.8 secs Computing kpt #: 187 total cpu time spent up to now is 125.5 secs Computing kpt #: 188 total cpu time spent up to now is 126.1 secs Computing kpt #: 189 total cpu time spent up to now is 126.7 secs Computing kpt #: 190 total cpu time spent up to now is 127.4 secs Computing kpt #: 191 total cpu time spent up to now is 128.1 secs Computing kpt #: 192 total cpu time spent up to now is 128.8 secs Computing kpt #: 193 total cpu time spent up to now is 129.4 secs Computing kpt #: 194 total cpu time spent up to now is 130.0 secs Computing kpt #: 195 total cpu time spent up to now is 130.7 secs Computing kpt #: 196 total cpu time spent up to now is 131.3 secs Computing kpt #: 197 total cpu time spent up to now is 131.9 secs Computing kpt #: 198 total cpu time spent up to now is 132.5 secs Computing kpt #: 199 total cpu time spent up to now is 133.1 secs Computing kpt #: 200 total cpu time spent up to now is 133.8 secs Computing kpt #: 201 total cpu time spent up to now is 134.4 secs Computing kpt #: 202 total cpu time spent up to now is 135.0 secs Computing kpt #: 203 total cpu time spent up to now is 135.7 secs Computing kpt #: 204 total cpu time spent up to now is 136.3 secs Computing kpt #: 205 total cpu time spent up to now is 137.0 secs Computing kpt #: 206 total cpu time spent up to now is 137.7 secs Computing kpt #: 207 total cpu time spent up to now is 138.3 secs Computing kpt #: 208 total cpu time spent up to now is 139.0 secs Computing kpt #: 209 total cpu time spent up to now is 139.6 secs Computing kpt #: 210 total cpu time spent up to now is 140.3 secs Computing kpt #: 211 total cpu time spent up to now is 141.0 secs Computing kpt #: 212 total cpu time spent up to now is 141.7 secs Computing kpt #: 213 total cpu time spent up to now is 142.4 secs Computing kpt #: 214 total cpu time spent up to now is 143.0 secs Computing kpt #: 215 total cpu time spent up to now is 143.7 secs Computing kpt #: 216 total cpu time spent up to now is 144.4 secs Computing kpt #: 217 total cpu time spent up to now is 145.1 secs Computing kpt #: 218 total cpu time spent up to now is 145.7 secs Computing kpt #: 219 total cpu time spent up to now is 146.4 secs Computing kpt #: 220 total cpu time spent up to now is 147.1 secs Computing kpt #: 221 total cpu time spent up to now is 147.7 secs Computing kpt #: 222 total cpu time spent up to now is 148.4 secs Computing kpt #: 223 total cpu time spent up to now is 149.1 secs Computing kpt #: 224 total cpu time spent up to now is 149.8 secs Computing kpt #: 225 total cpu time spent up to now is 150.4 secs Computing kpt #: 226 total cpu time spent up to now is 151.1 secs Computing kpt #: 227 total cpu time spent up to now is 151.8 secs Computing kpt #: 228 total cpu time spent up to now is 152.5 secs Computing kpt #: 229 total cpu time spent up to now is 153.1 secs Computing kpt #: 230 total cpu time spent up to now is 153.8 secs Computing kpt #: 231 total cpu time spent up to now is 154.5 secs Computing kpt #: 232 total cpu time spent up to now is 155.3 secs Computing kpt #: 233 total cpu time spent up to now is 156.0 secs Computing kpt #: 234 total cpu time spent up to now is 156.6 secs Computing kpt #: 235 total cpu time spent up to now is 157.3 secs Computing kpt #: 236 total cpu time spent up to now is 158.0 secs Computing kpt #: 237 total cpu time spent up to now is 158.6 secs Computing kpt #: 238 total cpu time spent up to now is 159.2 secs Computing kpt #: 239 total cpu time spent up to now is 159.9 secs Computing kpt #: 240 total cpu time spent up to now is 160.5 secs Computing kpt #: 241 total cpu time spent up to now is 161.2 secs Computing kpt #: 242 total cpu time spent up to now is 161.8 secs Computing kpt #: 243 total cpu time spent up to now is 162.5 secs Computing kpt #: 244 total cpu time spent up to now is 163.1 secs Computing kpt #: 245 total cpu time spent up to now is 163.7 secs Computing kpt #: 246 total cpu time spent up to now is 164.4 secs Computing kpt #: 247 total cpu time spent up to now is 165.0 secs Computing kpt #: 248 total cpu time spent up to now is 165.6 secs Computing kpt #: 249 total cpu time spent up to now is 166.3 secs Computing kpt #: 250 total cpu time spent up to now is 166.9 secs Computing kpt #: 251 total cpu time spent up to now is 167.5 secs Computing kpt #: 252 total cpu time spent up to now is 168.1 secs Computing kpt #: 253 total cpu time spent up to now is 168.7 secs Computing kpt #: 254 total cpu time spent up to now is 169.3 secs Computing kpt #: 255 total cpu time spent up to now is 169.9 secs Computing kpt #: 256 total cpu time spent up to now is 170.5 secs Computing kpt #: 257 total cpu time spent up to now is 171.1 secs Computing kpt #: 258 total cpu time spent up to now is 171.7 secs Computing kpt #: 259 total cpu time spent up to now is 172.2 secs Computing kpt #: 260 total cpu time spent up to now is 172.8 secs Computing kpt #: 261 total cpu time spent up to now is 173.4 secs Computing kpt #: 262 total cpu time spent up to now is 174.0 secs Computing kpt #: 263 total cpu time spent up to now is 174.5 secs Computing kpt #: 264 total cpu time spent up to now is 175.1 secs Computing kpt #: 265 total cpu time spent up to now is 175.7 secs Computing kpt #: 266 total cpu time spent up to now is 176.3 secs Computing kpt #: 267 total cpu time spent up to now is 176.9 secs Computing kpt #: 268 total cpu time spent up to now is 177.4 secs Computing kpt #: 269 total cpu time spent up to now is 178.0 secs Computing kpt #: 270 total cpu time spent up to now is 178.6 secs Computing kpt #: 271 total cpu time spent up to now is 179.2 secs Computing kpt #: 272 total cpu time spent up to now is 179.8 secs Computing kpt #: 273 total cpu time spent up to now is 180.4 secs Computing kpt #: 274 total cpu time spent up to now is 181.1 secs Computing kpt #: 275 total cpu time spent up to now is 181.7 secs Computing kpt #: 276 total cpu time spent up to now is 182.3 secs Computing kpt #: 277 total cpu time spent up to now is 182.9 secs Computing kpt #: 278 total cpu time spent up to now is 183.4 secs Computing kpt #: 279 total cpu time spent up to now is 184.0 secs Computing kpt #: 280 total cpu time spent up to now is 184.6 secs Computing kpt #: 281 total cpu time spent up to now is 185.3 secs Computing kpt #: 282 total cpu time spent up to now is 185.9 secs Computing kpt #: 283 total cpu time spent up to now is 186.5 secs Computing kpt #: 284 total cpu time spent up to now is 187.1 secs Computing kpt #: 285 total cpu time spent up to now is 187.7 secs Computing kpt #: 286 total cpu time spent up to now is 188.3 secs Computing kpt #: 287 total cpu time spent up to now is 188.9 secs Computing kpt #: 288 total cpu time spent up to now is 189.6 secs Computing kpt #: 289 total cpu time spent up to now is 190.2 secs Computing kpt #: 290 total cpu time spent up to now is 190.9 secs Computing kpt #: 291 total cpu time spent up to now is 191.5 secs Computing kpt #: 292 total cpu time spent up to now is 192.1 secs Computing kpt #: 293 total cpu time spent up to now is 192.7 secs Computing kpt #: 294 total cpu time spent up to now is 193.4 secs Computing kpt #: 295 total cpu time spent up to now is 194.0 secs Computing kpt #: 296 total cpu time spent up to now is 194.8 secs Computing kpt #: 297 total cpu time spent up to now is 195.5 secs Computing kpt #: 298 total cpu time spent up to now is 196.2 secs Computing kpt #: 299 total cpu time spent up to now is 196.9 secs Computing kpt #: 300 total cpu time spent up to now is 197.5 secs Computing kpt #: 301 total cpu time spent up to now is 198.2 secs Computing kpt #: 302 total cpu time spent up to now is 198.8 secs Computing kpt #: 303 total cpu time spent up to now is 199.5 secs Computing kpt #: 304 total cpu time spent up to now is 200.1 secs Computing kpt #: 305 total cpu time spent up to now is 200.8 secs Computing kpt #: 306 total cpu time spent up to now is 201.4 secs Computing kpt #: 307 total cpu time spent up to now is 202.1 secs Computing kpt #: 308 total cpu time spent up to now is 202.8 secs Computing kpt #: 309 total cpu time spent up to now is 203.4 secs Computing kpt #: 310 total cpu time spent up to now is 204.1 secs Computing kpt #: 311 total cpu time spent up to now is 204.8 secs Computing kpt #: 312 total cpu time spent up to now is 205.5 secs Computing kpt #: 313 total cpu time spent up to now is 206.2 secs Computing kpt #: 314 total cpu time spent up to now is 206.9 secs Computing kpt #: 315 total cpu time spent up to now is 207.6 secs Computing kpt #: 316 total cpu time spent up to now is 208.2 secs Computing kpt #: 317 total cpu time spent up to now is 208.9 secs Computing kpt #: 318 total cpu time spent up to now is 209.6 secs Computing kpt #: 319 total cpu time spent up to now is 210.3 secs Computing kpt #: 320 total cpu time spent up to now is 211.0 secs Computing kpt #: 321 total cpu time spent up to now is 211.6 secs Computing kpt #: 322 total cpu time spent up to now is 212.3 secs Computing kpt #: 323 total cpu time spent up to now is 213.0 secs Computing kpt #: 324 total cpu time spent up to now is 213.7 secs Computing kpt #: 325 total cpu time spent up to now is 214.4 secs Computing kpt #: 326 total cpu time spent up to now is 215.0 secs Computing kpt #: 327 total cpu time spent up to now is 215.7 secs Computing kpt #: 328 total cpu time spent up to now is 216.3 secs Computing kpt #: 329 total cpu time spent up to now is 216.9 secs Computing kpt #: 330 total cpu time spent up to now is 217.6 secs Computing kpt #: 331 total cpu time spent up to now is 218.2 secs Computing kpt #: 332 total cpu time spent up to now is 218.8 secs Computing kpt #: 333 total cpu time spent up to now is 219.4 secs Computing kpt #: 334 total cpu time spent up to now is 220.0 secs Computing kpt #: 335 total cpu time spent up to now is 220.6 secs Computing kpt #: 336 total cpu time spent up to now is 221.1 secs Computing kpt #: 337 total cpu time spent up to now is 221.7 secs Computing kpt #: 338 total cpu time spent up to now is 222.3 secs Computing kpt #: 339 total cpu time spent up to now is 222.9 secs Computing kpt #: 340 total cpu time spent up to now is 223.5 secs Computing kpt #: 341 total cpu time spent up to now is 224.0 secs ethr = 2.27E-08, avg # of iterations = 16.8 total cpu time spent up to now is 224.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3687 PWs) bands (ev): -18.7838 -18.7838 -5.3408 -5.3408 -3.5119 -3.5119 -3.1228 -3.1228 -2.4193 -2.4193 -0.5759 -0.5759 1.6769 1.6769 1.7292 1.7292 1.7452 1.7452 1.8758 1.8758 2.1744 2.1744 2.2590 2.2590 2.3284 2.3284 2.4041 2.4041 2.5325 2.5325 2.7394 2.7394 4.4822 4.4822 6.7489 6.7489 6.7642 6.7642 9.1014 9.1014 9.1792 9.1792 9.4191 9.4191 9.7051 9.7051 10.2623 10.2623 11.2476 11.2476 11.7456 11.7456 k = 0.0000 0.0000 0.0226 ( 3703 PWs) bands (ev): -18.7837 -18.7837 -5.3409 -5.3409 -3.5120 -3.5120 -3.1241 -3.1241 -2.4173 -2.4173 -0.5763 -0.5763 1.6771 1.6771 1.7296 1.7296 1.7454 1.7454 1.8757 1.8757 2.1728 2.1728 2.2601 2.2601 2.3289 2.3289 2.4040 2.4040 2.5324 2.5324 2.7388 2.7388 4.4833 4.4833 6.7453 6.7453 6.7612 6.7612 9.0919 9.0919 9.1686 9.1686 9.4169 9.4169 9.7182 9.7182 10.2703 10.2703 11.2565 11.2565 11.7486 11.7486 k = 0.0000 0.0000 0.0452 ( 3707 PWs) bands (ev): -18.7835 -18.7835 -5.3415 -5.3415 -3.5125 -3.5125 -3.1280 -3.1280 -2.4110 -2.4110 -0.5773 -0.5773 1.6774 1.6774 1.7306 1.7306 1.7461 1.7461 1.8758 1.8758 2.1686 2.1686 2.2632 2.2632 2.3306 2.3306 2.4036 2.4036 2.5321 2.5321 2.7370 2.7370 4.4865 4.4865 6.7321 6.7321 6.7550 6.7550 9.0648 9.0648 9.1390 9.1390 9.4105 9.4105 9.7549 9.7549 10.2941 10.2941 11.2825 11.2825 11.7577 11.7577 k = 0.0000 0.0000 0.0679 ( 3699 PWs) bands (ev): -18.7830 -18.7830 -5.3423 -5.3423 -3.5133 -3.5133 -3.1342 -3.1342 -2.4008 -2.4008 -0.5790 -0.5790 1.6780 1.6780 1.7322 1.7322 1.7472 1.7472 1.8760 1.8760 2.1624 2.1624 2.2676 2.2676 2.3336 2.3336 2.4031 2.4031 2.5318 2.5318 2.7341 2.7341 4.4920 4.4920 6.7072 6.7072 6.7480 6.7480 9.0229 9.0229 9.0943 9.0943 9.4004 9.4004 9.8090 9.8090 10.3333 10.3333 11.3240 11.3240 11.7729 11.7729 k = 0.0000 0.0000 0.0905 ( 3695 PWs) bands (ev): -18.7825 -18.7825 -5.3435 -5.3435 -3.5143 -3.5143 -3.1426 -3.1426 -2.3868 -2.3868 -0.5814 -0.5814 1.6787 1.6787 1.7346 1.7346 1.7488 1.7488 1.8762 1.8762 2.1550 2.1550 2.2723 2.2723 2.3378 2.3378 2.4023 2.4023 2.5312 2.5312 2.7301 2.7301 4.4995 4.4995 6.6720 6.6720 6.7397 6.7397 8.9702 8.9702 9.0380 9.0380 9.3870 9.3870 9.8752 9.8752 10.3869 10.3869 11.3788 11.3788 11.7942 11.7942 k = 0.0000 0.0000 0.1131 ( 3691 PWs) bands (ev): -18.7817 -18.7817 -5.3451 -5.3451 -3.5156 -3.5156 -3.1530 -3.1530 -2.3693 -2.3693 -0.5845 -0.5845 1.6795 1.6795 1.7376 1.7376 1.7508 1.7508 1.8766 1.8766 2.1470 2.1470 2.2768 2.2768 2.3432 2.3432 2.4014 2.4014 2.5306 2.5306 2.7250 2.7250 4.5089 4.5089 6.6279 6.6279 6.7295 6.7295 8.9099 8.9099 8.9729 8.9729 9.3706 9.3706 9.9496 9.9496 10.4540 10.4540 11.4443 11.4443 11.8216 11.8216 k = 0.0000 0.0000 0.1357 ( 3687 PWs) bands (ev): -18.7808 -18.7808 -5.3470 -5.3470 -3.5171 -3.5171 -3.1651 -3.1651 -2.3486 -2.3486 -0.5881 -0.5881 1.6802 1.6802 1.7413 1.7413 1.7533 1.7533 1.8771 1.8771 2.1387 2.1387 2.2808 2.2808 2.3496 2.3496 2.4003 2.4003 2.5300 2.5300 2.7187 2.7187 4.5202 4.5202 6.5763 6.5763 6.7173 6.7173 8.8438 8.8438 8.9017 8.9017 9.3518 9.3518 10.0301 10.0301 10.5335 10.5335 11.5176 11.5176 11.8553 11.8553 k = 0.0000 0.0000 0.1583 ( 3687 PWs) bands (ev): -18.7798 -18.7798 -5.3493 -5.3493 -3.5189 -3.5189 -3.1786 -3.1786 -2.3249 -2.3249 -0.5924 -0.5924 1.6808 1.6808 1.7457 1.7457 1.7564 1.7564 1.8777 1.8777 2.1306 2.1306 2.2842 2.2842 2.3568 2.3568 2.3989 2.3989 2.5294 2.5294 2.7113 2.7113 4.5331 4.5331 6.5181 6.5181 6.7030 6.7030 8.7724 8.7724 8.8274 8.8274 9.3308 9.3308 10.1152 10.1152 10.6240 10.6240 11.5961 11.5961 11.8951 11.8951 k = 0.0000 0.0000 0.1809 ( 3691 PWs) bands (ev): -18.7786 -18.7786 -5.3518 -5.3518 -3.5208 -3.5208 -3.1932 -3.1932 -2.2986 -2.2986 -0.5972 -0.5972 1.6813 1.6813 1.7505 1.7505 1.7601 1.7601 1.8786 1.8786 2.1227 2.1227 2.2870 2.2870 2.3643 2.3643 2.3975 2.3975 2.5288 2.5288 2.7029 2.7029 4.5475 4.5475 6.4546 6.4546 6.6866 6.6866 8.6952 8.6952 8.7534 8.7534 9.3080 9.3080 10.2040 10.2040 10.7243 10.7243 11.6770 11.6770 11.9410 11.9410 k = 0.0000 0.0000 0.2036 ( 3695 PWs) bands (ev): -18.7772 -18.7772 -5.3548 -5.3548 -3.5228 -3.5228 -3.2087 -3.2087 -2.2699 -2.2699 -0.6025 -0.6025 1.6815 1.6815 1.7556 1.7556 1.7646 1.7646 1.8797 1.8797 2.1153 2.1153 2.2893 2.2893 2.3717 2.3717 2.3960 2.3960 2.5285 2.5285 2.6935 2.6935 4.5631 4.5631 6.3868 6.3868 6.6682 6.6682 8.6127 8.6127 8.6812 8.6812 9.2840 9.2840 10.2960 10.2960 10.8331 10.8331 11.7578 11.7578 11.9929 11.9929 k = 0.0000 0.0000 0.2262 ( 3683 PWs) bands (ev): -18.7757 -18.7757 -5.3580 -5.3580 -3.5250 -3.5250 -3.2249 -3.2249 -2.2391 -2.2391 -0.6082 -0.6082 1.6814 1.6814 1.7607 1.7607 1.7701 1.7701 1.8812 1.8812 2.1085 2.1085 2.2912 2.2912 2.3783 2.3783 2.3948 2.3948 2.5286 2.5286 2.6831 2.6831 4.5797 4.5797 6.3156 6.3156 6.6477 6.6477 8.5264 8.5264 8.6112 8.6112 9.2591 9.2591 10.3907 10.3907 10.9490 10.9490 11.8357 11.8357 12.0506 12.0506 k = 0.0000 0.0000 0.2488 ( 3679 PWs) bands (ev): -18.7741 -18.7741 -5.3616 -5.3616 -3.5273 -3.5273 -3.2416 -3.2416 -2.2063 -2.2063 -0.6144 -0.6144 1.6810 1.6810 1.7657 1.7657 1.7766 1.7766 1.8830 1.8830 2.1024 2.1024 2.2929 2.2929 2.3829 2.3829 2.3949 2.3949 2.5290 2.5290 2.6718 2.6718 4.5969 4.5969 6.2419 6.2419 6.6253 6.6253 8.4384 8.4384 8.5427 8.5427 9.2337 9.2337 10.4878 10.4878 11.0707 11.0707 11.9080 11.9080 12.1138 12.1138 k = 0.0000 0.0000 0.2714 ( 3675 PWs) bands (ev): -18.7723 -18.7723 -5.3655 -5.3655 -3.5295 -3.5295 -3.2587 -3.2587 -2.1717 -2.1717 -0.6209 -0.6209 1.6803 1.6803 1.7706 1.7706 1.7838 1.7838 1.8853 1.8853 2.0972 2.0972 2.2943 2.2943 2.3839 2.3839 2.3974 2.3974 2.5299 2.5299 2.6598 2.6598 4.6144 4.6144 6.1665 6.1665 6.6010 6.6010 8.3503 8.3503 8.4754 8.4754 9.2082 9.2082 10.5873 10.5873 11.1965 11.1965 11.9713 11.9713 12.1822 12.1822 k = 0.0000 0.0000 0.2940 ( 3671 PWs) bands (ev): -18.7704 -18.7704 -5.3696 -5.3696 -3.5319 -3.5319 -3.2759 -3.2759 -2.1357 -2.1357 -0.6278 -0.6278 1.6792 1.6792 1.7757 1.7757 1.7916 1.7916 1.8881 1.8881 2.0928 2.0928 2.2955 2.2955 2.3824 2.3824 2.4011 2.4011 2.5315 2.5315 2.6471 2.6471 4.6319 4.6319 6.0899 6.0899 6.5749 6.5749 8.2632 8.2632 8.4091 8.4091 9.1828 9.1828 10.6888 10.6888 11.3250 11.3250 12.0221 12.0221 12.2551 12.2551 k = 0.0000 0.0000 0.3166 ( 3671 PWs) bands (ev): -18.7684 -18.7684 -5.3741 -5.3741 -3.5342 -3.5342 -3.2931 -3.2931 -2.0982 -2.0982 -0.6348 -0.6348 1.6778 1.6778 1.7809 1.7809 1.7997 1.7997 1.8914 1.8914 2.0894 2.0894 2.2965 2.2965 2.3798 2.3798 2.4043 2.4043 2.5336 2.5336 2.6339 2.6339 4.6489 4.6489 6.0129 6.0129 6.5471 6.5471 8.1781 8.1781 8.3436 8.3436 9.1579 9.1579 10.7924 10.7924 11.4538 11.4538 12.0569 12.0569 12.3315 12.3315 k = 0.0000 0.0000 0.3393 ( 3675 PWs) bands (ev): -18.7663 -18.7663 -5.3789 -5.3789 -3.5365 -3.5365 -3.3102 -3.3102 -2.0595 -2.0595 -0.6420 -0.6420 1.6759 1.6759 1.7863 1.7863 1.8078 1.8078 1.8954 1.8954 2.0870 2.0870 2.2974 2.2974 2.3767 2.3767 2.4065 2.4065 2.5360 2.5360 2.6206 2.6206 4.6650 4.6650 5.9358 5.9358 6.5176 6.5176 8.0958 8.0958 8.2790 8.2790 9.1337 9.1337 10.8978 10.8978 11.5805 11.5805 12.0739 12.0739 12.4089 12.4089 k = 0.0000 0.0000 0.3619 ( 3675 PWs) bands (ev): -18.7640 -18.7640 -5.3839 -5.3839 -3.5389 -3.5389 -3.3272 -3.3272 -2.0197 -2.0197 -0.6493 -0.6493 1.6738 1.6738 1.7919 1.7919 1.8158 1.8158 1.9002 1.9002 2.0856 2.0856 2.2980 2.2980 2.3732 2.3732 2.4074 2.4074 2.5385 2.5385 2.6076 2.6076 4.6798 4.6798 5.8592 5.8592 6.4867 6.4867 8.0169 8.0169 8.2152 8.2152 9.1101 9.1101 11.0049 11.0049 11.7015 11.7015 12.0734 12.0734 12.4751 12.4751 k = 0.0000 0.0000 0.3845 ( 3671 PWs) bands (ev): -18.7617 -18.7617 -5.3892 -5.3892 -3.5413 -3.5413 -3.3438 -3.3438 -1.9789 -1.9789 -0.6566 -0.6566 1.6713 1.6713 1.7978 1.7978 1.8235 1.8235 1.9058 1.9058 2.0853 2.0853 2.2985 2.2985 2.3692 2.3692 2.4070 2.4070 2.5400 2.5400 2.5959 2.5959 4.6928 4.6928 5.7835 5.7835 6.4543 6.4543 7.9421 7.9421 8.1522 8.1522 9.0874 9.0874 11.1137 11.1137 11.8120 11.8120 12.0573 12.0573 12.5275 12.5275 k = 0.0000 0.0000 0.4071 ( 3667 PWs) bands (ev): -18.7592 -18.7592 -5.3947 -5.3947 -3.5437 -3.5437 -3.3599 -3.3599 -1.9373 -1.9373 -0.6639 -0.6639 1.6686 1.6686 1.8039 1.8039 1.8307 1.8307 1.9122 1.9122 2.0861 2.0861 2.2988 2.2988 2.3648 2.3648 2.4055 2.4055 2.5390 2.5390 2.5873 2.5873 4.7036 4.7036 5.7088 5.7088 6.4208 6.4208 7.8717 7.8717 8.0900 8.0900 9.0653 9.0653 11.2241 11.2241 11.9066 11.9066 12.0283 12.0283 12.5788 12.5788 k = 0.0000 0.0000 0.4297 ( 3675 PWs) bands (ev): -18.7567 -18.7567 -5.4004 -5.4004 -3.5463 -3.5463 -3.3755 -3.3755 -1.8950 -1.8950 -0.6711 -0.6711 1.6655 1.6655 1.8102 1.8102 1.8373 1.8373 1.9194 1.9194 2.0879 2.0879 2.2989 2.2989 2.3598 2.3598 2.4029 2.4029 2.5337 2.5337 2.5835 2.5835 4.7118 4.7118 5.6356 5.6356 6.3862 6.3862 7.8061 7.8061 8.0287 8.0287 9.0439 9.0439 11.3359 11.3359 11.9763 11.9763 11.9922 11.9922 12.6299 12.6299 k = 0.0000 0.0000 0.4523 ( 3675 PWs) bands (ev): -18.7541 -18.7541 -5.4063 -5.4063 -3.5491 -3.5491 -3.3903 -3.3903 -1.8521 -1.8521 -0.6781 -0.6781 1.6623 1.6623 1.8167 1.8167 1.8433 1.8433 1.9273 1.9273 2.0908 2.0908 2.2986 2.2986 2.3541 2.3541 2.3995 2.3995 2.5246 2.5246 2.5842 2.5842 4.7170 4.7170 5.5639 5.5639 6.3507 6.3507 7.7456 7.7456 7.9682 7.9682 9.0228 9.0228 11.4489 11.4489 11.9395 11.9395 12.0292 12.0292 12.6792 12.6792 k = 0.0000 0.0000 0.4750 ( 3679 PWs) bands (ev): -18.7514 -18.7514 -5.4124 -5.4124 -3.5522 -3.5522 -3.4043 -3.4043 -1.8087 -1.8087 -0.6849 -0.6849 1.6589 1.6589 1.8234 1.8234 1.8487 1.8487 1.9359 1.9359 2.0947 2.0947 2.2979 2.2979 2.3478 2.3478 2.3955 2.3955 2.5135 2.5135 2.5877 2.5877 4.7189 4.7189 5.4941 5.4941 6.3145 6.3145 7.6901 7.6901 7.9087 7.9087 9.0019 9.0019 11.5627 11.5627 11.8854 11.8854 12.0530 12.0530 12.7208 12.7208 k = 0.0000 0.0000 0.4976 ( 3689 PWs) bands (ev): -18.7487 -18.7487 -5.4186 -5.4186 -3.5558 -3.5558 -3.4172 -3.4172 -1.7649 -1.7649 -0.6914 -0.6914 1.6553 1.6553 1.8303 1.8303 1.8534 1.8534 1.9449 1.9449 2.0996 2.0996 2.2966 2.2966 2.3406 2.3406 2.3910 2.3910 2.5020 2.5020 2.5925 2.5925 4.7174 4.7174 5.4263 5.4263 6.2779 6.2779 7.6396 7.6396 7.8500 7.8500 8.9806 8.9806 11.6756 11.6756 11.8283 11.8283 12.0563 12.0563 12.7212 12.7212 k = 0.0000 0.0000 0.5202 ( 3687 PWs) bands (ev): -18.7459 -18.7459 -5.4249 -5.4249 -3.5599 -3.5599 -3.4289 -3.4289 -1.7210 -1.7210 -0.6976 -0.6976 1.6517 1.6517 1.8374 1.8374 1.8578 1.8578 1.9543 1.9543 2.1054 2.1054 2.2944 2.2944 2.3328 2.3328 2.3863 2.3863 2.4911 2.4911 2.5979 2.5979 4.7122 4.7122 5.3605 5.3605 6.2411 6.2411 7.5938 7.5938 7.7924 7.7924 8.9586 8.9586 11.7447 11.7447 11.8125 11.8125 12.0442 12.0442 12.6554 12.6554 k = 0.0000 0.0000 0.5428 ( 3683 PWs) bands (ev): -18.7431 -18.7431 -5.4313 -5.4313 -3.5649 -3.5649 -3.4391 -3.4391 -1.6769 -1.6769 -0.7033 -0.7033 1.6481 1.6481 1.8444 1.8444 1.8618 1.8618 1.9636 1.9636 2.1121 2.1121 2.2905 2.2905 2.3251 2.3251 2.3818 2.3818 2.4812 2.4812 2.6035 2.6035 4.7033 4.7033 5.2970 5.2970 6.2042 6.2042 7.5523 7.5523 7.7358 7.7358 8.9353 8.9353 11.6906 11.6906 11.9176 11.9176 12.0222 12.0222 12.5651 12.5651 k = 0.0000 0.0000 0.5654 ( 3675 PWs) bands (ev): -18.7402 -18.7402 -5.4378 -5.4378 -3.5707 -3.5707 -3.4478 -3.4478 -1.6330 -1.6330 -0.7086 -0.7086 1.6445 1.6445 1.8513 1.8513 1.8657 1.8657 1.9729 1.9729 2.1195 2.1195 2.2842 2.2842 2.3182 2.3182 2.3775 2.3775 2.4726 2.4726 2.6091 2.6091 4.6909 4.6909 5.2357 5.2357 6.1676 6.1676 7.5145 7.5145 7.6803 7.6803 8.9101 8.9101 11.6263 11.6263 11.9825 11.9825 12.0433 12.0433 12.4670 12.4670 k = 0.0000 0.0000 0.5880 ( 3675 PWs) bands (ev): -18.7373 -18.7373 -5.4443 -5.4443 -3.5774 -3.5774 -3.4550 -3.4550 -1.5892 -1.5892 -0.7134 -0.7134 1.6410 1.6410 1.8577 1.8577 1.8698 1.8698 1.9817 1.9817 2.1276 2.1276 2.2749 2.2749 2.3131 2.3131 2.3735 2.3735 2.4652 2.4652 2.6145 2.6145 4.6752 4.6752 5.1768 5.1768 6.1315 6.1315 7.4794 7.4794 7.6261 7.6261 8.8826 8.8826 11.5616 11.5616 11.9502 11.9502 12.1578 12.1578 12.3696 12.3696 k = 0.0000 0.0000 0.6107 ( 3665 PWs) bands (ev): -18.7344 -18.7344 -5.4508 -5.4508 -3.5851 -3.5851 -3.4605 -3.4605 -1.5457 -1.5457 -0.7176 -0.7176 1.6377 1.6377 1.8627 1.8627 1.8751 1.8751 1.9900 1.9900 2.1361 2.1361 2.2632 2.2632 2.3097 2.3097 2.3700 2.3700 2.4591 2.4591 2.6197 2.6197 4.6564 4.6564 5.1203 5.1203 6.0961 6.0961 7.4461 7.4461 7.5734 7.5734 8.8519 8.8519 11.4986 11.4986 11.9113 11.9113 12.2547 12.2547 12.2984 12.2984 k = 0.0000 0.0000 0.6333 ( 3659 PWs) bands (ev): -18.7315 -18.7315 -5.4573 -5.4573 -3.5935 -3.5935 -3.4646 -3.4646 -1.5027 -1.5027 -0.7213 -0.7213 1.6345 1.6345 1.8660 1.8660 1.8817 1.8817 1.9974 1.9974 2.1448 2.1448 2.2503 2.2503 2.3074 2.3074 2.3670 2.3670 2.4542 2.4542 2.6244 2.6244 4.6349 4.6349 5.0661 5.0661 6.0616 6.0616 7.4133 7.4133 7.5222 7.5222 8.8176 8.8176 11.4386 11.4386 11.8700 11.8700 12.1834 12.1834 12.2781 12.2781 k = 0.0000 0.0000 0.6559 ( 3659 PWs) bands (ev): -18.7286 -18.7286 -5.4638 -5.4638 -3.6025 -3.6025 -3.4673 -3.4673 -1.4603 -1.4603 -0.7244 -0.7244 1.6316 1.6316 1.8678 1.8678 1.8892 1.8892 2.0037 2.0037 2.1536 2.1536 2.2372 2.2372 2.3059 2.3059 2.3645 2.3645 2.4502 2.4502 2.6287 2.6287 4.6113 4.6113 5.0144 5.0144 6.0284 6.0284 7.3797 7.3797 7.4730 7.4730 8.7791 8.7791 11.3827 11.3827 11.8275 11.8275 12.1047 12.1047 12.1554 12.1554 k = 0.0000 0.0000 0.6785 ( 3660 PWs) bands (ev): -18.7257 -18.7257 -5.4702 -5.4702 -3.6119 -3.6119 -3.4690 -3.4690 -1.4187 -1.4187 -0.7268 -0.7268 1.6289 1.6289 1.8684 1.8684 1.8974 1.8974 2.0088 2.0088 2.1621 2.1621 2.2249 2.2249 2.3050 2.3050 2.3625 2.3625 2.4472 2.4472 2.6325 2.6325 4.5860 4.5860 4.9650 4.9650 5.9966 5.9966 7.3441 7.3441 7.4259 7.4259 8.7360 8.7360 11.3321 11.3321 11.7845 11.7845 12.0241 12.0241 12.0491 12.0491 k = 0.0000 0.0000 0.7011 ( 3668 PWs) bands (ev): -18.7229 -18.7229 -5.4765 -5.4765 -3.6216 -3.6216 -3.4698 -3.4698 -1.3780 -1.3780 -0.7287 -0.7287 1.6265 1.6265 1.8677 1.8677 1.9059 1.9059 2.0126 2.0126 2.1698 2.1698 2.2143 2.2143 2.3048 2.3048 2.3611 2.3611 2.4450 2.4450 2.6357 2.6357 4.5597 4.5597 4.9180 4.9180 5.9665 5.9665 7.3056 7.3056 7.3806 7.3806 8.6878 8.6878 11.2877 11.2877 11.7415 11.7415 11.9181 11.9181 11.9849 11.9849 k = 0.0000 0.0000 0.7237 ( 3670 PWs) bands (ev): -18.7200 -18.7200 -5.4827 -5.4827 -3.6313 -3.6313 -3.4698 -3.4698 -1.3384 -1.3384 -0.7299 -0.7299 1.6245 1.6245 1.8658 1.8658 1.9147 1.9147 2.0150 2.0150 2.1758 2.1758 2.2067 2.2067 2.3052 2.3052 2.3603 2.3603 2.4435 2.4435 2.6383 2.6383 4.5329 4.5329 4.8734 4.8734 5.9384 5.9384 7.2639 7.2639 7.3364 7.3364 8.6345 8.6345 11.2503 11.2503 11.6987 11.6987 11.8133 11.8133 11.9378 11.9378 k = 0.0000 0.0000 0.7464 ( 3676 PWs) bands (ev): -18.7172 -18.7172 -5.4887 -5.4887 -3.6411 -3.6411 -3.4693 -3.4693 -1.3000 -1.3000 -0.7305 -0.7305 1.6229 1.6229 1.8622 1.8622 1.9237 1.9237 2.0162 2.0162 2.1787 2.1787 2.2033 2.2033 2.3066 2.3066 2.3602 2.3602 2.4428 2.4428 2.6402 2.6402 4.5062 4.5062 4.8311 4.8311 5.9123 5.9123 7.2192 7.2192 7.2922 7.2922 8.5760 8.5760 11.2205 11.2205 11.6557 11.6557 11.7161 11.7161 11.9029 11.9029 k = 0.0000 0.0000 0.7690 ( 3684 PWs) bands (ev): -18.7145 -18.7145 -5.4947 -5.4947 -3.6506 -3.6506 -3.4683 -3.4683 -1.2629 -1.2629 -0.7305 -0.7305 1.6217 1.6217 1.8568 1.8568 1.9329 1.9329 2.0167 2.0167 2.1784 2.1784 2.2040 2.2040 2.3090 2.3090 2.3607 2.3607 2.4426 2.4426 2.6415 2.6415 4.4803 4.4803 4.7911 4.7911 5.8886 5.8886 7.1717 7.1717 7.2471 7.2471 8.5124 8.5124 11.1981 11.1981 11.6063 11.6063 11.6339 11.6339 11.8798 11.8798 k = 0.0000 0.0000 0.7916 ( 3684 PWs) bands (ev): -18.7118 -18.7118 -5.5004 -5.5004 -3.6599 -3.6599 -3.4669 -3.4669 -1.2273 -1.2273 -0.7299 -0.7299 1.6209 1.6209 1.8495 1.8495 1.9421 1.9421 2.0169 2.0169 2.1770 2.1770 2.2066 2.2066 2.3124 2.3124 2.3620 2.3620 2.4430 2.4430 2.6421 2.6421 4.4556 4.4556 4.7533 4.7533 5.8675 5.8675 7.1210 7.1210 7.2011 7.2011 8.4440 8.4440 11.1823 11.1823 11.5356 11.5356 11.5837 11.5837 11.8681 11.8681 k = 0.0000 0.0000 0.8142 ( 3686 PWs) bands (ev): -18.7092 -18.7092 -5.5060 -5.5060 -3.6689 -3.6689 -3.4653 -3.4653 -1.1933 -1.1933 -0.7287 -0.7287 1.6205 1.6205 1.8401 1.8401 1.9515 1.9515 2.0174 2.0174 2.1758 2.1758 2.2090 2.2090 2.3170 2.3170 2.3640 2.3640 2.4439 2.4439 2.6419 2.6419 4.4329 4.4329 4.7177 4.7177 5.8490 5.8490 7.0661 7.0661 7.1549 7.1549 8.3713 8.3713 11.1706 11.1706 11.4675 11.4675 11.5440 11.5440 11.8677 11.8677 k = 0.0000 0.0000 0.8368 ( 3686 PWs) bands (ev): -18.7066 -18.7066 -5.5113 -5.5113 -3.6775 -3.6775 -3.4634 -3.4634 -1.1610 -1.1610 -0.7270 -0.7270 1.6205 1.6205 1.8288 1.8288 1.9609 1.9609 2.0185 2.0185 2.1753 2.1753 2.2107 2.2107 2.3224 2.3224 2.3668 2.3668 2.4453 2.4453 2.6410 2.6410 4.4125 4.4125 4.6843 4.6843 5.8333 5.8333 7.0057 7.0057 7.1096 7.1096 8.2949 8.2949 11.1579 11.1579 11.4151 11.4151 11.5070 11.5070 11.8779 11.8779 k = 0.0000 0.0000 0.8594 ( 3692 PWs) bands (ev): -18.7041 -18.7041 -5.5165 -5.5165 -3.6857 -3.6857 -3.4614 -3.4614 -1.1304 -1.1304 -0.7248 -0.7248 1.6209 1.6209 1.8160 1.8160 1.9703 1.9703 2.0205 2.0205 2.1753 2.1753 2.2114 2.2114 2.3285 2.3285 2.3705 2.3705 2.4470 2.4470 2.6393 2.6393 4.3951 4.3951 4.6529 4.6529 5.8206 5.8206 6.9391 6.9391 7.0664 7.0664 8.2152 8.2152 11.1367 11.1367 11.3863 11.3863 11.4719 11.4719 11.8983 11.8983 k = 0.0000 0.0000 0.8821 ( 3704 PWs) bands (ev): -18.7017 -18.7017 -5.5214 -5.5214 -3.6935 -3.6935 -3.4594 -3.4594 -1.1017 -1.1017 -0.7222 -0.7222 1.6217 1.6217 1.8018 1.8018 1.9796 1.9796 2.0236 2.0236 2.1757 2.1757 2.2112 2.2112 2.3349 2.3349 2.3748 2.3748 2.4491 2.4491 2.6368 2.6368 4.3811 4.3811 4.6236 4.6236 5.8109 5.8109 6.8662 6.8662 7.0256 7.0256 8.1331 8.1331 11.1027 11.1027 11.3847 11.3847 11.4390 11.4390 11.9282 11.9282 k = 0.0000 0.0000 0.9047 ( 3702 PWs) bands (ev): -18.6995 -18.6995 -5.5261 -5.5261 -3.7008 -3.7008 -3.4573 -3.4573 -1.0749 -1.0749 -0.7193 -0.7193 1.6229 1.6229 1.7867 1.7867 1.9889 1.9889 2.0276 2.0276 2.1763 2.1763 2.2104 2.2104 2.3415 2.3415 2.3798 2.3798 2.4514 2.4514 2.6336 2.6336 4.3709 4.3709 4.5963 4.5963 5.8044 5.8044 6.7875 6.7875 6.9873 6.9873 8.0492 8.0492 11.0593 11.0593 11.3979 11.3979 11.4166 11.4166 11.9669 11.9669 k = 0.0000 0.0000 0.9273 ( 3698 PWs) bands (ev): -18.6973 -18.6973 -5.5305 -5.5305 -3.7077 -3.7077 -3.4551 -3.4551 -1.0501 -1.0501 -0.7160 -0.7160 1.6243 1.6243 1.7712 1.7712 1.9982 1.9982 2.0324 2.0324 2.1770 2.1770 2.2090 2.2090 2.3480 2.3480 2.3854 2.3854 2.4540 2.4540 2.6296 2.6296 4.3648 4.3648 4.5709 4.5709 5.8010 5.8010 6.7039 6.7039 6.9514 6.9514 7.9642 7.9642 11.0119 11.0119 11.3744 11.3744 11.4499 11.4499 12.0138 12.0138 k = 0.0000 0.0000 0.9499 ( 3700 PWs) bands (ev): -18.6952 -18.6952 -5.5347 -5.5347 -3.7140 -3.7140 -3.4530 -3.4530 -1.0271 -1.0271 -0.7124 -0.7124 1.6259 1.6259 1.7555 1.7555 2.0073 2.0073 2.0380 2.0380 2.1776 2.1776 2.2071 2.2071 2.3544 2.3544 2.3913 2.3913 2.4566 2.4566 2.6250 2.6250 4.3632 4.3632 4.5475 4.5475 5.8007 5.8007 6.6162 6.6162 6.9177 6.9177 7.8789 7.8789 10.9643 10.9643 11.3467 11.3467 11.5017 11.5017 12.0682 12.0682 k = 0.0000 0.0000 0.9725 ( 3696 PWs) bands (ev): -18.6932 -18.6932 -5.5386 -5.5386 -3.7200 -3.7200 -3.4510 -3.4510 -1.0062 -1.0062 -0.7087 -0.7087 1.6278 1.6278 1.7399 1.7399 2.0162 2.0162 2.0441 2.0441 2.1782 2.1782 2.2049 2.2049 2.3606 2.3606 2.3975 2.3975 2.4592 2.4592 2.6198 2.6198 4.3663 4.3663 4.5259 4.5259 5.8034 5.8034 6.5253 6.5253 6.8862 6.8862 7.7939 7.7939 10.9185 10.9185 11.3203 11.3203 11.5633 11.5633 12.1294 12.1294 k = 0.0000 0.0000 0.9951 ( 3692 PWs) bands (ev): -18.6914 -18.6914 -5.5423 -5.5423 -3.7254 -3.7254 -3.4490 -3.4490 -0.9871 -0.9871 -0.7049 -0.7049 1.6298 1.6298 1.7248 1.7248 2.0249 2.0249 2.0507 2.0507 2.1787 2.1787 2.2025 2.2025 2.3665 2.3665 2.4038 2.4038 2.4617 2.4617 2.6140 2.6140 4.3741 4.3741 4.5061 4.5061 5.8091 5.8091 6.4323 6.4323 6.8570 6.8570 7.7100 7.7100 10.8752 10.8752 11.2958 11.2958 11.6323 11.6323 12.1967 12.1967 k = 0.0000 0.0000 1.0178 ( 3692 PWs) bands (ev): -18.6897 -18.6897 -5.5457 -5.5457 -3.7304 -3.7304 -3.4471 -3.4471 -0.9700 -0.9700 -0.7010 -0.7010 1.6319 1.6319 1.7102 1.7102 2.0332 2.0332 2.0577 2.0577 2.1791 2.1791 2.1999 2.1999 2.3723 2.3723 2.4099 2.4099 2.4638 2.4638 2.6078 2.6078 4.3867 4.3867 4.4882 4.4882 5.8176 5.8176 6.3380 6.3380 6.8299 6.8299 7.6279 7.6279 10.8350 10.8350 11.2731 11.2731 11.7070 11.7070 12.2694 12.2694 k = 0.0000 0.0000 1.0404 ( 3692 PWs) bands (ev): -18.6881 -18.6881 -5.5488 -5.5488 -3.7349 -3.7349 -3.4453 -3.4453 -0.9547 -0.9547 -0.6972 -0.6972 1.6340 1.6340 1.6964 1.6964 2.0412 2.0412 2.0649 2.0649 2.1794 2.1794 2.1971 2.1971 2.3779 2.3779 2.4159 2.4159 2.4656 2.4656 2.6013 2.6013 4.4038 4.4038 4.4722 4.4722 5.8285 5.8285 6.2435 6.2435 6.8050 6.8050 7.5484 7.5484 10.7982 10.7982 11.2523 11.2523 11.7858 11.7858 12.3468 12.3468 k = 0.0000 0.0000 1.0630 ( 3696 PWs) bands (ev): -18.6866 -18.6866 -5.5516 -5.5516 -3.7389 -3.7389 -3.4436 -3.4436 -0.9411 -0.9411 -0.6935 -0.6935 1.6361 1.6361 1.6836 1.6836 2.0486 2.0486 2.0723 2.0723 2.1796 2.1796 2.1942 2.1942 2.3834 2.3834 2.4216 2.4216 2.4670 2.4670 2.5946 2.5946 4.4242 4.4242 4.4590 4.4590 5.8415 5.8415 6.1499 6.1499 6.7824 6.7824 7.4721 7.4721 10.7648 10.7648 11.2333 11.2333 11.8670 11.8670 12.4281 12.4281 k = 0.0000 0.0000 1.0856 ( 3704 PWs) bands (ev): -18.6853 -18.6853 -5.5541 -5.5541 -3.7425 -3.7425 -3.4421 -3.4421 -0.9293 -0.9293 -0.6900 -0.6900 1.6381 1.6381 1.6718 1.6718 2.0554 2.0554 2.0799 2.0799 2.1796 2.1796 2.1911 2.1911 2.3886 2.3886 2.4270 2.4270 2.4678 2.4678 2.5878 2.5878 4.4371 4.4371 4.4591 4.4591 5.8562 5.8562 6.0583 6.0583 6.7620 6.7620 7.3998 7.3998 10.7350 10.7350 11.2164 11.2164 11.9492 11.9492 12.5124 12.5124 k = 0.0000 0.0000 1.1082 ( 3700 PWs) bands (ev): -18.6841 -18.6841 -5.5563 -5.5563 -3.7456 -3.7456 -3.4407 -3.4407 -0.9191 -0.9191 -0.6867 -0.6867 1.6400 1.6400 1.6612 1.6612 2.0614 2.0614 2.0876 2.0876 2.1796 2.1796 2.1880 2.1880 2.3938 2.3938 2.4320 2.4320 2.4681 2.4681 2.5812 2.5812 4.4297 4.4297 4.4845 4.4845 5.8716 5.8716 5.9703 5.9703 6.7439 6.7439 7.3324 7.3324 10.7087 10.7087 11.2014 11.2014 12.0304 12.0304 12.5984 12.5984 k = 0.0000 0.0000 1.1308 ( 3700 PWs) bands (ev): -18.6831 -18.6831 -5.5583 -5.5583 -3.7483 -3.7483 -3.4395 -3.4395 -0.9104 -0.9104 -0.6837 -0.6837 1.6417 1.6417 1.6518 1.6518 2.0667 2.0667 2.0953 2.0953 2.1794 2.1794 2.1850 2.1850 2.3987 2.3987 2.4364 2.4364 2.4679 2.4679 2.5749 2.5749 4.4206 4.4206 4.5155 4.5155 5.8755 5.8755 5.8990 5.8990 6.7282 6.7282 7.2709 7.2709 10.6859 10.6859 11.1883 11.1883 12.1087 12.1087 12.6848 12.6848 k = 0.0000 0.0000 1.1535 ( 3700 PWs) bands (ev): -18.6823 -18.6823 -5.5599 -5.5599 -3.7506 -3.7506 -3.4385 -3.4385 -0.9033 -0.9033 -0.6811 -0.6811 1.6430 1.6430 1.6440 1.6440 2.0710 2.0710 2.1029 2.1029 2.1783 2.1783 2.1825 2.1825 2.4034 2.4034 2.4402 2.4402 2.4674 2.4674 2.5691 2.5691 4.4125 4.4125 4.5482 4.5482 5.8059 5.8059 5.9074 5.9074 6.7147 6.7147 7.2162 7.2162 10.6666 10.6666 11.1773 11.1773 12.1819 12.1819 12.7697 12.7697 k = 0.0000 0.0000 1.1761 ( 3700 PWs) bands (ev): -18.6816 -18.6816 -5.5612 -5.5612 -3.7524 -3.7524 -3.4376 -3.4376 -0.8975 -0.8975 -0.6789 -0.6789 1.6370 1.6370 1.6445 1.6445 2.0745 2.0745 2.1102 2.1102 2.1759 2.1759 2.1814 2.1814 2.4078 2.4078 2.4433 2.4433 2.4665 2.4665 2.5639 2.5639 4.4059 4.4059 4.5804 4.5804 5.7372 5.7372 5.9221 5.9221 6.7037 6.7037 7.1693 7.1693 10.6509 10.6509 11.1682 11.1682 12.2475 12.2475 12.8503 12.8503 k = 0.0000 0.0000 1.1987 ( 3698 PWs) bands (ev): -18.6810 -18.6810 -5.5623 -5.5623 -3.7538 -3.7538 -3.4370 -3.4370 -0.8931 -0.8931 -0.6771 -0.6771 1.6318 1.6318 1.6456 1.6456 2.0772 2.0772 2.1168 2.1168 2.1726 2.1726 2.1810 2.1810 2.4117 2.4117 2.4456 2.4456 2.4656 2.4656 2.5597 2.5597 4.4007 4.4007 4.6098 4.6098 5.6789 5.6789 5.9353 5.9353 6.6951 6.6951 7.1313 7.1313 10.6386 10.6386 11.1612 11.1612 12.3027 12.3027 12.9227 12.9227 k = 0.0000 0.0000 1.2213 ( 3690 PWs) bands (ev): -18.6806 -18.6806 -5.5630 -5.5630 -3.7548 -3.7548 -3.4365 -3.4365 -0.8900 -0.8900 -0.6758 -0.6758 1.6281 1.6281 1.6463 1.6463 2.0791 2.0791 2.1223 2.1223 2.1695 2.1695 2.1809 2.1809 2.4148 2.4148 2.4469 2.4469 2.4650 2.4650 2.5565 2.5565 4.3970 4.3970 4.6337 4.6337 5.6341 5.6341 5.9455 5.9455 6.6889 6.6889 7.1033 7.1033 10.6299 10.6299 11.1561 11.1561 12.3447 12.3447 12.9818 12.9818 k = 0.0000 0.0000 1.2439 ( 3686 PWs) bands (ev): -18.6804 -18.6804 -5.5635 -5.5635 -3.7554 -3.7554 -3.4362 -3.4362 -0.8881 -0.8881 -0.6750 -0.6750 1.6258 1.6258 1.6468 1.6468 2.0803 2.0803 2.1261 2.1261 2.1672 2.1672 2.1808 2.1808 2.4169 2.4169 2.4475 2.4475 2.4646 2.4646 2.5545 2.5545 4.3948 4.3948 4.6495 4.6495 5.6058 5.6058 5.9520 5.9520 6.6852 6.6852 7.0861 7.0861 10.6247 10.6247 11.1531 11.1531 12.3712 12.3712 13.0213 13.0213 k = 0.0000 0.0000 1.2665 ( 3684 PWs) bands (ev): -18.6803 -18.6803 -5.5636 -5.5636 -3.7556 -3.7556 -3.4361 -3.4361 -0.8875 -0.8875 -0.6748 -0.6748 1.6251 1.6251 1.6470 1.6470 2.0806 2.0806 2.1275 2.1275 2.1662 2.1662 2.1808 2.1808 2.4177 2.4177 2.4477 2.4477 2.4645 2.4645 2.5539 2.5539 4.3941 4.3941 4.6551 4.6551 5.5961 5.5961 5.9543 5.9543 6.6839 6.6839 7.0803 7.0803 10.6229 10.6229 11.1521 11.1521 12.3802 12.3802 13.0352 13.0352 k = 0.0000 0.0000 1.2665 ( 3684 PWs) bands (ev): -18.6803 -18.6803 -5.5636 -5.5636 -3.7556 -3.7556 -3.4361 -3.4361 -0.8875 -0.8875 -0.6748 -0.6748 1.6251 1.6251 1.6470 1.6470 2.0806 2.0806 2.1275 2.1275 2.1662 2.1662 2.1808 2.1808 2.4177 2.4177 2.4477 2.4477 2.4645 2.4645 2.5539 2.5539 4.3941 4.3941 4.6551 4.6551 5.5961 5.5961 5.9543 5.9543 6.6839 6.6839 7.0803 7.0803 10.6229 10.6229 11.1521 11.1521 12.3802 12.3802 13.0352 13.0352 k =-0.0077 0.0179 1.2665 ( 3688 PWs) bands (ev): -18.6803 -18.6803 -5.5635 -5.5635 -3.7555 -3.7555 -3.4362 -3.4362 -0.8871 -0.8871 -0.6761 -0.6761 1.6251 1.6251 1.6475 1.6475 2.0802 2.0802 2.1270 2.1270 2.1664 2.1664 2.1810 2.1810 2.4176 2.4176 2.4474 2.4474 2.4649 2.4649 2.5533 2.5533 4.3966 4.3966 4.6556 4.6556 5.5967 5.5967 5.9555 5.9555 6.6824 6.6824 7.0798 7.0798 10.6266 10.6266 11.1563 11.1563 12.3794 12.3794 13.0359 13.0359 k =-0.0154 0.0358 1.2665 ( 3684 PWs) bands (ev): -18.6805 -18.6805 -5.5632 -5.5632 -3.7550 -3.7550 -3.4365 -3.4365 -0.8860 -0.8860 -0.6800 -0.6800 1.6252 1.6252 1.6491 1.6491 2.0790 2.0790 2.1256 2.1256 2.1669 2.1669 2.1815 2.1815 2.4174 2.4174 2.4467 2.4467 2.4660 2.4660 2.5516 2.5516 4.4043 4.4043 4.6572 4.6572 5.5985 5.5985 5.9590 5.9590 6.6781 6.6781 7.0783 7.0783 10.6375 10.6375 11.1690 11.1690 12.3768 12.3768 13.0381 13.0381 k =-0.0231 0.0537 1.2665 ( 3688 PWs) bands (ev): -18.6808 -18.6808 -5.5626 -5.5626 -3.7541 -3.7541 -3.4370 -3.4370 -0.8841 -0.8841 -0.6864 -0.6864 1.6254 1.6254 1.6516 1.6516 2.0771 2.0771 2.1233 2.1233 2.1678 2.1678 2.1823 2.1823 2.4171 2.4171 2.4456 2.4456 2.4678 2.4678 2.5489 2.5489 4.4170 4.4170 4.6598 4.6598 5.6015 5.6015 5.9648 5.9648 6.6710 6.6710 7.0760 7.0760 10.6555 10.6555 11.1900 11.1900 12.3726 12.3726 13.0417 13.0417 k =-0.0308 0.0716 1.2665 ( 3688 PWs) bands (ev): -18.6812 -18.6812 -5.5619 -5.5619 -3.7529 -3.7529 -3.4377 -3.4377 -0.8815 -0.8815 -0.6953 -0.6953 1.6257 1.6257 1.6553 1.6553 2.0745 2.0745 2.1203 2.1203 2.1688 2.1688 2.1834 2.1834 2.4165 2.4165 2.4441 2.4441 2.4703 2.4703 2.5451 2.5451 4.4344 4.4344 4.6635 4.6635 5.6055 5.6055 5.9730 5.9730 6.6616 6.6616 7.0729 7.0729 10.6802 10.6802 11.2192 11.2192 12.3668 12.3668 13.0468 13.0468 k =-0.0385 0.0895 1.2665 ( 3688 PWs) bands (ev): -18.6818 -18.6818 -5.5609 -5.5609 -3.7514 -3.7514 -3.4387 -3.4387 -0.8782 -0.8782 -0.7067 -0.7067 1.6261 1.6261 1.6599 1.6599 2.0714 2.0714 2.1165 2.1165 2.1701 2.1701 2.1847 2.1847 2.4157 2.4157 2.4423 2.4423 2.4736 2.4736 2.5403 2.5403 4.4565 4.4565 4.6683 4.6683 5.6102 5.6102 5.9835 5.9835 6.6502 6.6502 7.0693 7.0693 10.7113 10.7113 11.2565 11.2565 12.3593 12.3593 13.0533 13.0533 k =-0.0462 0.1074 1.2665 ( 3692 PWs) bands (ev): -18.6824 -18.6824 -5.5597 -5.5597 -3.7495 -3.7495 -3.4398 -3.4398 -0.8743 -0.8743 -0.7204 -0.7204 1.6265 1.6265 1.6656 1.6656 2.0677 2.0677 2.1121 2.1121 2.1714 2.1714 2.1861 2.1861 2.4144 2.4144 2.4402 2.4402 2.4775 2.4775 2.5348 2.5348 4.4829 4.4829 4.6741 4.6741 5.6156 5.6156 5.9962 5.9962 6.6374 6.6374 7.0655 7.0655 10.7483 10.7483 11.3016 11.3016 12.3501 12.3501 13.0613 13.0613 k =-0.0462 0.1074 1.2665 ( 3692 PWs) bands (ev): -18.6824 -18.6824 -5.5597 -5.5597 -3.7495 -3.7495 -3.4398 -3.4398 -0.8743 -0.8743 -0.7204 -0.7204 1.6265 1.6265 1.6656 1.6656 2.0677 2.0677 2.1121 2.1121 2.1714 2.1714 2.1861 2.1861 2.4144 2.4144 2.4402 2.4402 2.4775 2.4775 2.5348 2.5348 4.4829 4.4829 4.6741 4.6741 5.6156 5.6156 5.9962 5.9962 6.6374 6.6374 7.0655 7.0655 10.7483 10.7483 11.3016 11.3016 12.3501 12.3501 13.0613 13.0613 k =-0.0525 0.1221 1.2506 ( 3686 PWs) bands (ev): -18.6830 -18.6830 -5.5584 -5.5584 -3.7477 -3.7477 -3.4409 -3.4409 -0.8709 -0.8709 -0.7333 -0.7333 1.6273 1.6273 1.6708 1.6708 2.0642 2.0642 2.1077 2.1077 2.1727 2.1727 2.1875 2.1875 2.4128 2.4128 2.4383 2.4383 2.4812 2.4812 2.5300 2.5300 4.5076 4.5076 4.6767 4.6767 5.6253 5.6253 6.0075 6.0075 6.6269 6.6269 7.0652 7.0652 10.7833 10.7833 11.3449 11.3449 12.3370 12.3370 13.0618 13.0618 k =-0.0588 0.1368 1.2346 ( 3690 PWs) bands (ev): -18.6838 -18.6838 -5.5570 -5.5570 -3.7455 -3.7455 -3.4421 -3.4421 -0.8678 -0.8678 -0.7479 -0.7479 1.6288 1.6288 1.6765 1.6765 2.0602 2.0602 2.1024 2.1024 2.1741 2.1741 2.1888 2.1888 2.4104 2.4104 2.4359 2.4359 2.4853 2.4853 2.5254 2.5254 4.5348 4.5348 4.6740 4.6740 5.6452 5.6452 6.0190 6.0190 6.6174 6.6174 7.0707 7.0707 10.8230 10.8230 11.3941 11.3941 12.3141 12.3141 13.0498 13.0498 k =-0.0651 0.1514 1.2186 ( 3696 PWs) bands (ev): -18.6848 -18.6848 -5.5553 -5.5553 -3.7430 -3.7430 -3.4432 -3.4432 -0.8648 -0.8648 -0.7640 -0.7640 1.6310 1.6310 1.6826 1.6826 2.0558 2.0558 2.0964 2.0964 2.1755 2.1755 2.1903 2.1903 2.4074 2.4074 2.4330 2.4330 2.4897 2.4897 2.5210 2.5210 4.5637 4.5637 4.6662 4.6662 5.6748 5.6748 6.0311 6.0311 6.6093 6.6093 7.0818 7.0818 10.8669 10.8669 11.4493 11.4493 12.2821 12.2821 13.0271 13.0271 k =-0.0714 0.1661 1.2027 ( 3694 PWs) bands (ev): -18.6859 -18.6859 -5.5534 -5.5534 -3.7402 -3.7402 -3.4443 -3.4443 -0.8621 -0.8621 -0.7814 -0.7814 1.6340 1.6340 1.6892 1.6892 2.0511 2.0511 2.0900 2.0900 2.1767 2.1767 2.1918 2.1918 2.4038 2.4038 2.4297 2.4297 2.4942 2.4942 2.5168 2.5168 4.5935 4.5935 4.6540 4.6540 5.7134 5.7134 6.0449 6.0449 6.6030 6.6030 7.0982 7.0982 10.9144 10.9144 11.5102 11.5102 12.2417 12.2417 12.9958 12.9958 k =-0.0777 0.1808 1.1867 ( 3694 PWs) bands (ev): -18.6871 -18.6871 -5.5513 -5.5513 -3.7374 -3.7374 -3.4451 -3.4451 -0.8596 -0.8596 -0.8000 -0.8000 1.6377 1.6377 1.6962 1.6962 2.0462 2.0462 2.0834 2.0834 2.1777 2.1777 2.1933 2.1933 2.3998 2.3998 2.4260 2.4260 2.4986 2.4986 2.5129 2.5129 4.6224 4.6224 4.6390 4.6390 5.7601 5.7601 6.0612 6.0612 6.5988 6.5988 7.1197 7.1197 10.9646 10.9646 11.5767 11.5767 12.1940 12.1940 12.9583 12.9583 k =-0.0840 0.1954 1.1707 ( 3696 PWs) bands (ev): -18.6884 -18.6884 -5.5491 -5.5491 -3.7345 -3.7345 -3.4456 -3.4456 -0.8576 -0.8576 -0.8195 -0.8195 1.6420 1.6420 1.7035 1.7035 2.0411 2.0411 2.0767 2.0767 2.1785 2.1785 2.1948 2.1948 2.3955 2.3955 2.4218 2.4218 2.5020 2.5020 2.5100 2.5100 4.6166 4.6166 4.6547 4.6547 5.8139 5.8139 6.0811 6.0811 6.5971 6.5971 7.1458 7.1458 11.0166 11.0166 11.6487 11.6487 12.1400 12.1400 12.9165 12.9165 k =-0.0903 0.2101 1.1548 ( 3700 PWs) bands (ev): -18.6898 -18.6898 -5.5468 -5.5468 -3.7317 -3.7317 -3.4456 -3.4456 -0.8564 -0.8564 -0.8393 -0.8393 1.6470 1.6470 1.7111 1.7111 2.0358 2.0358 2.0700 2.0700 2.1790 2.1790 2.1961 2.1961 2.3909 2.3909 2.4173 2.4173 2.5018 2.5018 2.5106 2.5106 4.5946 4.5946 4.6824 4.6824 5.8738 5.8738 6.1057 6.1057 6.5983 6.5983 7.1761 7.1761 11.0692 11.0692 11.7258 11.7258 12.0811 12.0811 12.8722 12.8722 k =-0.0966 0.2248 1.1388 ( 3704 PWs) bands (ev): -18.6914 -18.6914 -5.5444 -5.5444 -3.7291 -3.7291 -3.4449 -3.4449 -0.8647 -0.8647 -0.8508 -0.8508 1.6525 1.6525 1.7191 1.7191 2.0306 2.0306 2.0635 2.0635 2.1793 2.1793 2.1974 2.1974 2.3860 2.3860 2.4125 2.4125 2.4985 2.4985 2.5140 2.5140 4.5703 4.5703 4.7082 4.7082 5.9388 5.9388 6.1359 6.1359 6.6027 6.6027 7.2102 7.2102 11.1210 11.1210 11.8077 11.8077 12.0193 12.0193 12.8265 12.8265 k =-0.1029 0.2395 1.1228 ( 3704 PWs) bands (ev): -18.6930 -18.6930 -5.5419 -5.5419 -3.7269 -3.7269 -3.4434 -3.4434 -0.8854 -0.8854 -0.8507 -0.8507 1.6586 1.6586 1.7273 1.7273 2.0253 2.0253 2.0572 2.0572 2.1795 2.1795 2.1986 2.1986 2.3809 2.3809 2.4074 2.4074 2.4944 2.4944 2.5177 2.5177 4.5441 4.5441 4.7312 4.7312 6.0080 6.0080 6.1728 6.1728 6.6108 6.6108 7.2475 7.2475 11.1698 11.1698 11.8908 11.8908 11.9597 11.9597 12.7806 12.7806 k =-0.1092 0.2541 1.1069 ( 3704 PWs) bands (ev): -18.6948 -18.6948 -5.5395 -5.5395 -3.7251 -3.7251 -3.4409 -3.4409 -0.9078 -0.9078 -0.8497 -0.8497 1.6653 1.6653 1.7357 1.7357 2.0200 2.0200 2.0513 2.0513 2.1795 2.1795 2.1997 2.1997 2.3757 2.3757 2.4022 2.4022 2.4901 2.4901 2.5213 2.5213 4.5167 4.5167 4.7506 4.7506 6.0806 6.0806 6.2170 6.2170 6.6230 6.6230 7.2878 7.2878 11.2127 11.2127 11.8865 11.8865 11.9935 11.9935 12.7350 12.7350 k =-0.1155 0.2688 1.0909 ( 3696 PWs) bands (ev): -18.6966 -18.6966 -5.5371 -5.5371 -3.7238 -3.7238 -3.4374 -3.4374 -0.9307 -0.9307 -0.8489 -0.8489 1.6724 1.6724 1.7444 1.7444 2.0147 2.0147 2.0459 2.0459 2.1796 2.1796 2.2007 2.2007 2.3704 2.3704 2.3968 2.3968 2.4855 2.4855 2.5244 2.5244 4.4883 4.4883 4.7661 4.7661 6.1558 6.1558 6.2689 6.2689 6.6396 6.6396 7.3304 7.3304 11.2455 11.2455 11.8309 11.8309 12.0881 12.0881 12.6905 12.6905 k =-0.1218 0.2835 1.0749 ( 3690 PWs) bands (ev): -18.6984 -18.6984 -5.5347 -5.5347 -3.7232 -3.7232 -3.4326 -3.4326 -0.9538 -0.9538 -0.8482 -0.8482 1.6799 1.6799 1.7532 1.7532 2.0095 2.0095 2.0409 2.0409 2.1795 2.1795 2.2015 2.2015 2.3649 2.3649 2.3912 2.3912 2.4806 2.4806 2.5270 2.5270 4.4592 4.4592 4.7777 4.7777 6.2326 6.2326 6.3288 6.3288 6.6611 6.6611 7.3752 7.3752 11.2626 11.2626 11.7835 11.7835 12.1887 12.1887 12.6476 12.6476 k =-0.1281 0.2981 1.0590 ( 3684 PWs) bands (ev): -18.7003 -18.7003 -5.5324 -5.5324 -3.7233 -3.7233 -3.4267 -3.4267 -0.9771 -0.9771 -0.8478 -0.8478 1.6879 1.6879 1.7621 1.7621 2.0043 2.0043 2.0366 2.0366 2.1795 2.1795 2.2024 2.2024 2.3593 2.3593 2.3856 2.3856 2.4755 2.4755 2.5292 2.5292 4.4295 4.4295 4.7853 4.7853 6.3102 6.3102 6.3965 6.3965 6.6881 6.6881 7.4216 7.4216 11.2584 11.2584 11.7507 11.7507 12.2931 12.2931 12.6071 12.6071 k =-0.1344 0.3128 1.0430 ( 3680 PWs) bands (ev): -18.7023 -18.7023 -5.5303 -5.5303 -3.7241 -3.7241 -3.4195 -3.4195 -1.0003 -1.0003 -0.8477 -0.8477 1.6961 1.6961 1.7711 1.7711 1.9991 1.9991 2.0328 2.0328 2.1796 2.1796 2.2032 2.2032 2.3537 2.3537 2.3798 2.3798 2.4701 2.4701 2.5307 2.5307 4.3995 4.3995 4.7893 4.7893 6.3875 6.3875 6.4717 6.4717 6.7213 6.7213 7.4693 7.4693 11.2306 11.2306 11.7344 11.7344 12.3989 12.3989 12.5711 12.5711 k =-0.1407 0.3275 1.0270 ( 3682 PWs) bands (ev): -18.7042 -18.7042 -5.5282 -5.5282 -3.7256 -3.7256 -3.4111 -3.4111 -1.0234 -1.0234 -0.8478 -0.8478 1.7047 1.7047 1.7801 1.7801 1.9940 1.9940 2.0296 2.0296 2.1797 2.1797 2.2039 2.2039 2.3479 2.3479 2.3741 2.3741 2.4645 2.4645 2.5317 2.5317 4.3693 4.3693 4.7899 4.7899 6.4631 6.4631 6.5540 6.5540 6.7616 6.7616 7.5180 7.5180 11.1821 11.1821 11.7308 11.7308 12.4833 12.4833 12.5620 12.5620 k =-0.1470 0.3421 1.0111 ( 3684 PWs) bands (ev): -18.7062 -18.7062 -5.5263 -5.5263 -3.7278 -3.7278 -3.4015 -3.4015 -1.0461 -1.0461 -0.8481 -0.8481 1.7135 1.7135 1.7891 1.7891 1.9890 1.9890 2.0270 2.0270 2.1799 2.1799 2.2047 2.2047 2.3422 2.3422 2.3683 2.3683 2.4586 2.4586 2.5320 2.5320 4.3391 4.3391 4.7875 4.7875 6.5357 6.5357 6.6431 6.6431 6.8097 6.8097 7.5674 7.5674 11.1191 11.1191 11.7337 11.7337 12.4761 12.4761 12.6496 12.6496 k =-0.1533 0.3568 0.9951 ( 3682 PWs) bands (ev): -18.7082 -18.7082 -5.5245 -5.5245 -3.7306 -3.7306 -3.3909 -3.3909 -1.0684 -1.0684 -0.8487 -0.8487 1.7225 1.7225 1.7981 1.7981 1.9841 1.9841 2.0249 2.0249 2.1803 2.1803 2.2056 2.2056 2.3365 2.3365 2.3625 2.3625 2.4525 2.4525 2.5317 2.5317 4.3090 4.3090 4.7827 4.7827 6.6039 6.6039 6.7384 6.7384 6.8660 6.8660 7.6171 7.6171 11.0472 11.0472 11.7370 11.7370 12.4449 12.4449 12.7657 12.7657 k =-0.1596 0.3715 0.9791 ( 3686 PWs) bands (ev): -18.7102 -18.7102 -5.5229 -5.5229 -3.7339 -3.7339 -3.3794 -3.3794 -1.0901 -1.0901 -0.8495 -0.8495 1.7316 1.7316 1.8070 1.8070 1.9792 1.9792 2.0234 2.0234 2.1808 2.1808 2.2066 2.2066 2.3307 2.3307 2.3568 2.3568 2.4462 2.4462 2.5307 2.5307 4.2792 4.2792 4.7759 4.7759 6.6675 6.6675 6.8395 6.8395 6.9302 6.9302 7.6669 7.6669 10.9707 10.9707 11.7372 11.7372 12.4117 12.4117 12.8867 12.8867 k =-0.1659 0.3862 0.9632 ( 3679 PWs) bands (ev): -18.7121 -18.7121 -5.5215 -5.5215 -3.7376 -3.7376 -3.3671 -3.3671 -1.1112 -1.1112 -0.8504 -0.8504 1.7409 1.7409 1.8158 1.8158 1.9745 1.9745 2.0223 2.0223 2.1817 2.1817 2.2077 2.2077 2.3251 2.3251 2.3511 2.3511 2.4397 2.4397 2.5291 2.5291 4.2498 4.2498 4.7676 4.7676 6.7271 6.7271 6.9454 6.9454 7.0010 7.0010 7.7164 7.7164 10.8923 10.8923 11.7323 11.7323 12.3781 12.3781 13.0083 13.0083 k =-0.1722 0.4008 0.9472 ( 3679 PWs) bands (ev): -18.7141 -18.7141 -5.5202 -5.5202 -3.7417 -3.7417 -3.3543 -3.3543 -1.1316 -1.1316 -0.8515 -0.8515 1.7502 1.7502 1.8246 1.8246 1.9699 1.9699 2.0215 2.0215 2.1827 2.1827 2.2090 2.2090 2.3195 2.3195 2.3455 2.3455 2.4331 2.4331 2.5268 2.5268 4.2210 4.2210 4.7580 4.7580 6.7837 6.7837 7.0541 7.0541 7.0781 7.0781 7.7654 7.7654 10.8142 10.8142 11.7220 11.7220 12.3435 12.3435 13.1226 13.1226 k =-0.1785 0.4155 0.9312 ( 3683 PWs) bands (ev): -18.7159 -18.7159 -5.5191 -5.5191 -3.7460 -3.7460 -3.3411 -3.3411 -1.1512 -1.1512 -0.8527 -0.8527 1.7595 1.7595 1.8332 1.8332 1.9653 1.9653 2.0210 2.0210 2.1841 2.1841 2.2104 2.2104 2.3141 2.3141 2.3401 2.3401 2.4263 2.4263 2.5239 2.5239 4.1929 4.1929 4.7477 4.7477 6.8385 6.8385 7.1485 7.1485 7.1757 7.1757 7.8135 7.8135 10.7376 10.7376 11.7067 11.7067 12.3066 12.3066 13.1966 13.1966 k =-0.1848 0.4302 0.9153 ( 3675 PWs) bands (ev): -18.7177 -18.7177 -5.5181 -5.5181 -3.7505 -3.7505 -3.3276 -3.3276 -1.1698 -1.1698 -0.8540 -0.8540 1.7688 1.7688 1.8417 1.8417 1.9610 1.9610 2.0206 2.0206 2.1858 2.1858 2.2121 2.2121 2.3089 2.3089 2.3348 2.3348 2.4194 2.4194 2.5205 2.5205 4.1657 4.1657 4.7369 4.7369 6.8920 6.8920 7.2287 7.2287 7.2916 7.2916 7.8607 7.8607 10.6636 10.6636 11.6876 11.6876 12.2654 12.2654 13.1548 13.1548 k =-0.1911 0.4448 0.8993 ( 3673 PWs) bands (ev): -18.7195 -18.7195 -5.5173 -5.5173 -3.7550 -3.7550 -3.3141 -3.3141 -1.1875 -1.1875 -0.8554 -0.8554 1.7779 1.7779 1.8501 1.8501 1.9567 1.9567 2.0202 2.0202 2.1878 2.1878 2.2140 2.2140 2.3040 2.3040 2.3297 2.3297 2.4125 2.4125 2.5165 2.5165 4.1396 4.1396 4.7260 4.7260 6.9447 6.9447 7.3069 7.3069 7.4110 7.4110 7.9068 7.9068 10.5932 10.5932 11.6659 11.6659 12.2170 12.2170 13.0467 13.0467 k =-0.1974 0.4595 0.8833 ( 3671 PWs) bands (ev): -18.7211 -18.7211 -5.5166 -5.5166 -3.7595 -3.7595 -3.3008 -3.3008 -1.2041 -1.2041 -0.8568 -0.8568 1.7869 1.7869 1.8583 1.8583 1.9525 1.9525 2.0198 2.0198 2.1900 2.1900 2.2161 2.2161 2.2993 2.2993 2.3248 2.3248 2.4057 2.4057 2.5119 2.5119 4.1146 4.1146 4.7150 4.7150 6.9965 6.9965 7.3832 7.3832 7.5318 7.5318 7.9516 7.9516 10.5268 10.5268 11.6430 11.6430 12.1577 12.1577 12.9351 12.9351 k =-0.2037 0.4742 0.8674 ( 3673 PWs) bands (ev): -18.7227 -18.7227 -5.5160 -5.5160 -3.7639 -3.7639 -3.2878 -3.2878 -1.2196 -1.2196 -0.8583 -0.8583 1.7957 1.7957 1.8662 1.8662 1.9485 1.9485 2.0192 2.0192 2.1925 2.1925 2.2183 2.2183 2.2950 2.2950 2.3202 2.3202 2.3988 2.3988 2.5069 2.5069 4.0910 4.0910 4.7044 4.7044 7.0473 7.0473 7.4567 7.4567 7.6525 7.6525 7.9956 7.9956 10.4650 10.4650 11.6204 11.6204 12.0842 12.0842 12.8372 12.8372 k =-0.2100 0.4888 0.8514 ( 3673 PWs) bands (ev): -18.7241 -18.7241 -5.5156 -5.5156 -3.7681 -3.7681 -3.2752 -3.2752 -1.2339 -1.2339 -0.8597 -0.8597 1.8042 1.8042 1.8739 1.8739 1.9448 1.9448 2.0183 2.0183 2.1953 2.1953 2.2207 2.2207 2.2912 2.2912 2.3159 2.3159 2.3922 2.3922 2.5016 2.5016 4.0688 4.0688 4.6942 4.6942 7.0966 7.0966 7.5266 7.5266 7.7708 7.7708 8.0395 8.0395 10.4082 10.4082 11.5993 11.5993 11.9952 11.9952 12.7587 12.7587 k =-0.2163 0.5035 0.8354 ( 3667 PWs) bands (ev): -18.7255 -18.7255 -5.5152 -5.5152 -3.7720 -3.7720 -3.2634 -3.2634 -1.2470 -1.2470 -0.8611 -0.8611 1.8125 1.8125 1.8811 1.8811 1.9414 1.9414 2.0171 2.0171 2.1982 2.1982 2.2231 2.2231 2.2879 2.2879 2.3121 2.3121 2.3858 2.3858 2.4959 2.4959 4.0484 4.0484 4.6845 4.6845 7.1440 7.1440 7.5921 7.5921 7.8829 7.8829 8.0859 8.0859 10.3566 10.3566 11.5808 11.5808 11.8921 11.8921 12.7001 12.7001 k =-0.2227 0.5182 0.8195 ( 3667 PWs) bands (ev): -18.7267 -18.7267 -5.5149 -5.5149 -3.7757 -3.7757 -3.2523 -3.2523 -1.2589 -1.2589 -0.8624 -0.8624 1.8204 1.8204 1.8877 1.8877 1.9386 1.9386 2.0154 2.0154 2.2012 2.2012 2.2254 2.2254 2.2849 2.2849 2.3088 2.3088 2.3796 2.3796 2.4901 2.4901 4.0296 4.0296 4.6756 4.6756 7.1890 7.1890 7.6527 7.6527 7.9806 7.9806 8.1412 8.1412 10.3103 10.3103 11.5659 11.5659 11.7795 11.7795 12.6586 12.6586 k =-0.2290 0.5329 0.8035 ( 3665 PWs) bands (ev): -18.7278 -18.7278 -5.5147 -5.5147 -3.7791 -3.7791 -3.2421 -3.2421 -1.2694 -1.2694 -0.8636 -0.8636 1.8280 1.8280 1.8931 1.8931 1.9366 1.9366 2.0134 2.0134 2.2043 2.2043 2.2275 2.2275 2.2824 2.2824 2.3063 2.3063 2.3738 2.3738 2.4843 2.4843 4.0128 4.0128 4.6676 4.6676 7.2308 7.2308 7.7076 7.7076 8.0530 8.0530 8.2145 8.2145 10.2695 10.2695 11.5552 11.5552 11.6629 11.6629 12.6301 12.6301 k =-0.2353 0.5475 0.7875 ( 3671 PWs) bands (ev): -18.7288 -18.7288 -5.5146 -5.5146 -3.7821 -3.7821 -3.2331 -3.2331 -1.2786 -1.2786 -0.8647 -0.8647 1.8351 1.8351 1.8970 1.8970 1.9360 1.9360 2.0109 2.0109 2.2073 2.2073 2.2292 2.2292 2.2802 2.2802 2.3046 2.3046 2.3685 2.3685 2.4786 2.4786 3.9980 3.9980 4.6604 4.6604 7.2689 7.2689 7.7563 7.7563 8.1003 8.1003 8.3034 8.3034 10.2342 10.2342 11.5431 11.5431 11.5534 11.5534 12.6104 12.6104 k =-0.2416 0.5622 0.7716 ( 3673 PWs) bands (ev): -18.7296 -18.7296 -5.5145 -5.5145 -3.7847 -3.7847 -3.2252 -3.2252 -1.2864 -1.2864 -0.8657 -0.8657 1.8418 1.8418 1.8989 1.8989 1.9370 1.9370 2.0081 2.0081 2.2102 2.2102 2.2306 2.2306 2.2781 2.2781 2.3038 2.3038 2.3637 2.3637 2.4731 2.4731 3.9852 3.9852 4.6542 4.6542 7.3024 7.3024 7.7983 7.7983 8.1327 8.1327 8.3952 8.3952 10.2044 10.2044 11.4375 11.4375 11.5483 11.5483 12.5929 12.5929 k =-0.2479 0.5769 0.7556 ( 3683 PWs) bands (ev): -18.7303 -18.7303 -5.5144 -5.5144 -3.7868 -3.7868 -3.2186 -3.2186 -1.2929 -1.2929 -0.8665 -0.8665 1.8479 1.8479 1.8988 1.8988 1.9395 1.9395 2.0051 2.0051 2.2128 2.2128 2.2317 2.2317 2.2761 2.2761 2.3039 2.3039 2.3596 2.3596 2.4682 2.4682 3.9747 3.9747 4.6491 4.6491 7.3309 7.3309 7.8332 7.8332 8.1562 8.1562 8.4804 8.4804 10.1800 10.1800 11.3392 11.3392 11.5507 11.5507 12.5445 12.5445 k =-0.2542 0.5915 0.7396 ( 3677 PWs) bands (ev): -18.7308 -18.7308 -5.5144 -5.5144 -3.7885 -3.7885 -3.2134 -3.2134 -1.2979 -1.2979 -0.8671 -0.8671 1.8533 1.8533 1.8975 1.8975 1.9428 1.9428 2.0022 2.0022 2.2150 2.2150 2.2326 2.2326 2.2742 2.2742 2.3046 2.3046 2.3562 2.3562 2.4641 2.4641 3.9664 3.9664 4.6451 4.6451 7.3537 7.3537 7.8607 7.8607 8.1735 8.1735 8.5533 8.5533 10.1611 10.1611 11.2564 11.2564 11.5559 11.5559 12.4750 12.4750 k =-0.2605 0.6062 0.7237 ( 3670 PWs) bands (ev): -18.7312 -18.7312 -5.5144 -5.5144 -3.7898 -3.7898 -3.2097 -3.2097 -1.3015 -1.3015 -0.8676 -0.8676 1.8578 1.8578 1.8957 1.8957 1.9460 1.9460 1.9996 1.9996 2.2167 2.2167 2.2333 2.2333 2.2727 2.2727 2.3055 2.3055 2.3537 2.3537 2.4609 2.4609 3.9605 3.9605 4.6422 4.6422 7.3704 7.3704 7.8806 7.8806 8.1854 8.1854 8.6093 8.6093 10.1476 10.1476 11.1933 11.1933 11.5621 11.5621 12.4196 12.4196 k =-0.2668 0.6209 0.7077 ( 3665 PWs) bands (ev): -18.7314 -18.7314 -5.5143 -5.5143 -3.7905 -3.7905 -3.2074 -3.2074 -1.3037 -1.3037 -0.8679 -0.8679 1.8608 1.8608 1.8941 1.8941 1.9484 1.9484 1.9978 1.9978 2.2177 2.2177 2.2338 2.2338 2.2717 2.2717 2.3063 2.3063 2.3521 2.3521 2.4590 2.4590 3.9569 3.9569 4.6404 4.6404 7.3806 7.3806 7.8926 7.8926 8.1924 8.1924 8.6445 8.6445 10.1396 10.1396 11.1536 11.1536 11.5670 11.5670 12.3845 12.3845 k =-0.2731 0.6355 0.6917 ( 3660 PWs) bands (ev): -18.7315 -18.7315 -5.5143 -5.5143 -3.7907 -3.7907 -3.2066 -3.2066 -1.3044 -1.3044 -0.8680 -0.8680 1.8619 1.8619 1.8935 1.8935 1.9492 1.9492 1.9971 1.9971 2.2180 2.2180 2.2339 2.2339 2.2713 2.2713 2.3065 2.3065 2.3516 2.3516 2.4583 2.4583 3.9557 3.9557 4.6398 4.6398 7.3840 7.3840 7.8966 7.8966 8.1948 8.1948 8.6566 8.6566 10.1369 10.1369 11.1401 11.1401 11.5688 11.5688 12.3725 12.3725 k =-0.2731 0.6355 0.6917 ( 3660 PWs) bands (ev): -18.7315 -18.7315 -5.5143 -5.5143 -3.7907 -3.7907 -3.2066 -3.2066 -1.3044 -1.3044 -0.8680 -0.8680 1.8619 1.8619 1.8935 1.8935 1.9492 1.9492 1.9971 1.9971 2.2180 2.2180 2.2339 2.2339 2.2713 2.2713 2.3065 2.3065 2.3516 2.3516 2.4583 2.4583 3.9557 3.9557 4.6398 4.6398 7.3840 7.3840 7.8966 7.8966 8.1948 8.1948 8.6566 8.6566 10.1369 10.1369 11.1401 11.1401 11.5688 11.5688 12.3725 12.3725 k =-0.2667 0.6208 0.6756 ( 3658 PWs) bands (ev): -18.7310 -18.7310 -5.5166 -5.5166 -3.7927 -3.7927 -3.2036 -3.2036 -1.2782 -1.2782 -0.8922 -0.8922 1.8683 1.8683 1.8912 1.8912 1.9573 1.9573 1.9950 1.9950 2.2210 2.2210 2.2363 2.2363 2.2697 2.2697 2.3015 2.3015 2.3569 2.3569 2.4333 2.4333 3.9873 3.9873 4.6068 4.6068 7.3309 7.3309 7.9306 7.9306 8.2037 8.2037 8.6115 8.6115 10.1843 10.1843 11.1419 11.1419 11.6448 11.6448 12.4168 12.4168 k =-0.2604 0.6060 0.6596 ( 3664 PWs) bands (ev): -18.7306 -18.7306 -5.5181 -5.5181 -3.7941 -3.7941 -3.2012 -3.2012 -1.2515 -1.2515 -0.9193 -0.9193 1.8739 1.8739 1.8879 1.8879 1.9643 1.9643 1.9916 1.9916 2.2235 2.2235 2.2348 2.2348 2.2715 2.2715 2.2954 2.2954 2.3666 2.3666 2.4108 2.4108 4.0248 4.0248 4.5769 4.5769 7.2762 7.2762 7.9647 7.9647 8.2141 8.2141 8.5636 8.5636 10.2365 10.2365 11.1466 11.1466 11.7215 11.7215 12.4658 12.4658 k =-0.2540 0.5912 0.6435 ( 3660 PWs) bands (ev): -18.7304 -18.7304 -5.5189 -5.5189 -3.7947 -3.7947 -3.1995 -3.1995 -1.2245 -1.2245 -0.9490 -0.9490 1.8780 1.8780 1.8846 1.8846 1.9697 1.9697 1.9872 1.9872 2.2257 2.2257 2.2305 2.2305 2.2749 2.2749 2.2896 2.2896 2.3761 2.3761 2.3952 2.3952 4.0671 4.0671 4.5504 4.5504 7.2209 7.2209 7.9988 7.9988 8.2261 8.2261 8.5131 8.5131 10.2925 10.2925 11.1539 11.1539 11.7988 11.7988 12.5192 12.5192 k =-0.2477 0.5764 0.6274 ( 3652 PWs) bands (ev): -18.7304 -18.7304 -5.5190 -5.5190 -3.7946 -3.7946 -3.1984 -3.1984 -1.1972 -1.1972 -0.9814 -0.9814 1.8764 1.8764 1.8855 1.8855 1.9723 1.9723 1.9830 1.9830 2.2250 2.2250 2.2273 2.2273 2.2763 2.2763 2.2869 2.2869 2.3689 2.3689 2.4030 2.4030 4.1134 4.1134 4.5276 4.5276 7.1657 7.1657 8.0331 8.0331 8.2396 8.2396 8.4602 8.4602 10.3517 10.3517 11.1634 11.1634 11.8762 11.8762 12.5766 12.5766 k =-0.2413 0.5616 0.6113 ( 3654 PWs) bands (ev): -18.7306 -18.7306 -5.5183 -5.5183 -3.7939 -3.7939 -3.1979 -3.1979 -1.1698 -1.1698 -1.0161 -1.0161 1.8709 1.8709 1.8887 1.8887 1.9692 1.9692 1.9817 1.9817 2.2197 2.2197 2.2266 2.2266 2.2741 2.2741 2.2891 2.2891 2.3582 2.3582 2.4209 2.4209 4.1628 4.1628 4.5089 4.5089 7.1115 7.1115 8.0676 8.0676 8.2547 8.2547 8.4052 8.4052 10.4132 10.4132 11.1748 11.1748 11.9533 11.9533 12.6378 12.6378 k =-0.2350 0.5469 0.5952 ( 3656 PWs) bands (ev): -18.7309 -18.7309 -5.5168 -5.5168 -3.7924 -3.7924 -3.1981 -3.1981 -1.1422 -1.1422 -1.0531 -1.0531 1.8643 1.8643 1.8915 1.8915 1.9621 1.9621 1.9817 1.9817 2.2149 2.2149 2.2233 2.2233 2.2728 2.2728 2.2925 2.2925 2.3515 2.3515 2.4409 2.4409 4.2144 4.2144 4.4946 4.4946 7.0589 7.0589 8.1023 8.1023 8.2713 8.2713 8.3486 8.3486 10.4762 10.4762 11.1875 11.1875 12.0297 12.0297 12.7024 12.7024 k =-0.2286 0.5321 0.5791 ( 3660 PWs) bands (ev): -18.7314 -18.7314 -5.5146 -5.5146 -3.7901 -3.7901 -3.1990 -3.1990 -1.1146 -1.1146 -1.0921 -1.0921 1.8569 1.8569 1.8936 1.8936 1.9536 1.9536 1.9807 1.9807 2.2103 2.2103 2.2180 2.2180 2.2739 2.2739 2.2955 2.2955 2.3494 2.3494 2.4617 2.4617 4.2673 4.2673 4.4853 4.4853 7.0088 7.0088 8.1372 8.1372 8.2829 8.2829 8.2971 8.2971 10.5399 10.5399 11.2011 11.2011 12.1047 12.1047 12.7698 12.7698 k =-0.2223 0.5173 0.5630 ( 3670 PWs) bands (ev): -18.7320 -18.7320 -5.5116 -5.5116 -3.7872 -3.7872 -3.2004 -3.2004 -1.1333 -1.1333 -1.0868 -1.0868 1.8490 1.8490 1.8947 1.8947 1.9443 1.9443 1.9784 1.9784 2.2038 2.2038 2.2139 2.2139 2.2769 2.2769 2.2979 2.2979 2.3515 2.3515 2.4826 2.4826 4.3206 4.3206 4.4816 4.4816 6.9620 6.9620 8.1724 8.1724 8.2290 8.2290 8.3117 8.3117 10.6035 10.6035 11.2152 11.2152 12.1779 12.1779 12.8395 12.8395 k =-0.2159 0.5025 0.5469 ( 3670 PWs) bands (ev): -18.7329 -18.7329 -5.5080 -5.5080 -3.7834 -3.7834 -3.2024 -3.2024 -1.1760 -1.1760 -1.0594 -1.0594 1.8406 1.8406 1.8949 1.8949 1.9348 1.9348 1.9748 1.9748 2.1949 2.1949 2.2127 2.2127 2.2811 2.2811 2.3002 2.3002 2.3568 2.3568 2.5032 2.5032 4.3728 4.3728 4.4843 4.4843 6.9192 6.9192 8.1684 8.1684 8.2079 8.2079 8.3337 8.3337 10.6659 10.6659 11.2293 11.2293 12.2483 12.2483 12.9109 12.9109 k =-0.2096 0.4877 0.5309 ( 3670 PWs) bands (ev): -18.7338 -18.7338 -5.5037 -5.5037 -3.7789 -3.7789 -3.2049 -3.2049 -1.2201 -1.2201 -1.0322 -1.0322 1.8319 1.8319 1.8940 1.8940 1.9251 1.9251 1.9704 1.9704 2.1850 2.1850 2.2132 2.2132 2.2860 2.2860 2.3028 2.3028 2.3645 2.3645 2.5229 2.5229 4.4213 4.4213 4.4957 4.4957 6.8813 6.8813 8.1069 8.1069 8.2437 8.2437 8.3577 8.3577 10.7264 10.7264 11.2429 11.2429 12.3152 12.3152 12.9837 12.9837 k =-0.2032 0.4730 0.5148 ( 3662 PWs) bands (ev): -18.7350 -18.7350 -5.4988 -5.4988 -3.7735 -3.7735 -3.2079 -3.2079 -1.2655 -1.2655 -1.0053 -1.0053 1.8230 1.8230 1.8921 1.8921 1.9156 1.9156 1.9653 1.9653 2.1751 2.1751 2.2148 2.2148 2.2915 2.2915 2.3061 2.3061 2.3739 2.3739 2.5414 2.5414 4.4616 4.4616 4.5196 4.5196 6.8491 6.8491 8.0448 8.0448 8.2798 8.2798 8.3837 8.3837 10.7837 10.7837 11.2556 11.2556 12.3777 12.3777 13.0575 13.0575 k =-0.1969 0.4582 0.4987 ( 3662 PWs) bands (ev): -18.7362 -18.7362 -5.4934 -5.4934 -3.7674 -3.7674 -3.2113 -3.2113 -1.3120 -1.3120 -0.9788 -0.9788 1.8141 1.8141 1.8890 1.8890 1.9063 1.9063 1.9599 1.9599 2.1653 2.1653 2.2171 2.2171 2.2976 2.2976 2.3100 2.3100 2.3845 2.3845 2.5582 2.5582 4.4929 4.4929 4.5563 4.5563 6.8235 6.8235 7.9824 7.9824 8.3161 8.3161 8.4116 8.4116 10.8369 10.8369 11.2670 11.2670 12.4348 12.4348 13.1325 13.1325 k =-0.1905 0.4434 0.4826 ( 3668 PWs) bands (ev): -18.7376 -18.7376 -5.4874 -5.4874 -3.7604 -3.7604 -3.2150 -3.2150 -1.3593 -1.3593 -0.9528 -0.9528 1.8051 1.8051 1.8845 1.8845 1.8978 1.8978 1.9543 1.9543 2.1559 2.1559 2.2197 2.2197 2.3042 2.3042 2.3145 2.3145 2.3960 2.3960 2.5731 2.5731 4.5223 4.5223 4.5982 4.5982 6.8054 6.8054 7.9199 7.9199 8.3528 8.3528 8.4413 8.4413 10.8847 10.8847 11.2766 11.2766 12.4854 12.4854 13.2084 13.2084 k =-0.1842 0.4286 0.4665 ( 3672 PWs) bands (ev): -18.7391 -18.7391 -5.4810 -5.4810 -3.7527 -3.7527 -3.2190 -3.2190 -1.4073 -1.4073 -0.9274 -0.9274 1.7963 1.7963 1.8783 1.8783 1.8906 1.8906 1.9488 1.9488 2.1469 2.1469 2.2225 2.2225 2.3113 2.3113 2.3194 2.3194 2.4082 2.4082 2.5860 2.5860 4.5548 4.5548 4.6393 4.6393 6.7956 6.7956 7.8575 7.8575 8.3896 8.3896 8.4729 8.4729 10.9260 10.9260 11.2842 11.2842 12.5285 12.5285 13.2849 13.2849 k =-0.1778 0.4138 0.4504 ( 3676 PWs) bands (ev): -18.7408 -18.7408 -5.4743 -5.4743 -3.7441 -3.7441 -3.2232 -3.2232 -1.4557 -1.4557 -0.9027 -0.9027 1.7877 1.7877 1.8706 1.8706 1.8845 1.8845 1.9432 1.9432 2.1383 2.1383 2.2254 2.2254 2.3185 2.3185 2.3250 2.3250 2.4210 2.4210 2.5966 2.5966 4.5921 4.5921 4.6774 4.6774 6.7948 6.7948 7.7954 7.7954 8.4266 8.4266 8.5062 8.5062 10.9597 10.9597 11.2894 11.2894 12.5632 12.5632 13.3612 13.3612 k =-0.1715 0.3991 0.4343 ( 3676 PWs) bands (ev): -18.7425 -18.7425 -5.4672 -5.4672 -3.7347 -3.7347 -3.2276 -3.2276 -1.5044 -1.5044 -0.8787 -0.8787 1.7793 1.7793 1.8622 1.8622 1.8791 1.8791 1.9376 1.9376 2.1304 2.1304 2.2285 2.2285 2.3252 2.3252 2.3316 2.3316 2.4343 2.4343 2.6049 2.6049 4.6343 4.6343 4.7117 4.7117 6.8036 6.8036 7.7339 7.7339 8.4638 8.4638 8.5413 8.5413 10.9847 10.9847 11.2919 11.2919 12.5888 12.5888 13.4361 13.4361 k =-0.1651 0.3843 0.4183 ( 3680 PWs) bands (ev): -18.7443 -18.7443 -5.4599 -5.4599 -3.7245 -3.7245 -3.2319 -3.2319 -1.5532 -1.5532 -0.8554 -0.8554 1.7713 1.7713 1.8535 1.8535 1.8738 1.8738 1.9320 1.9320 2.1230 2.1230 2.2316 2.2316 2.3311 2.3311 2.3393 2.3393 2.4480 2.4480 2.6110 2.6110 4.6795 4.6795 4.7435 4.7435 6.8227 6.8227 7.6730 7.6730 8.5011 8.5011 8.5779 8.5779 11.0001 11.0001 11.2916 11.2916 12.6050 12.6050 13.5053 13.5053 k =-0.1588 0.3695 0.4022 ( 3684 PWs) bands (ev): -18.7463 -18.7463 -5.4525 -5.4525 -3.7135 -3.7135 -3.2362 -3.2362 -1.6019 -1.6019 -0.8330 -0.8330 1.7636 1.7636 1.8450 1.8450 1.8685 1.8685 1.9265 1.9265 2.1163 2.1163 2.2348 2.2348 2.3365 2.3365 2.3476 2.3476 2.4619 2.4619 2.6148 2.6148 4.7214 4.7214 4.7789 4.7789 6.8521 6.8521 7.6131 7.6131 8.5383 8.5383 8.6160 8.6160 11.0052 11.0052 11.2883 11.2883 12.6118 12.6118 13.4754 13.4754 k =-0.1524 0.3547 0.3861 ( 3688 PWs) bands (ev): -18.7482 -18.7482 -5.4449 -5.4449 -3.7018 -3.7018 -3.2403 -3.2403 -1.6504 -1.6504 -0.8115 -0.8115 1.7563 1.7563 1.8367 1.8367 1.8631 1.8631 1.9211 1.9211 2.1102 2.1102 2.2380 2.2380 2.3416 2.3416 2.3560 2.3560 2.4759 2.4759 2.6166 2.6166 4.7490 4.7490 4.8284 4.8284 6.8918 6.8918 7.5541 7.5541 8.5755 8.5755 8.6556 8.6556 10.9997 10.9997 11.2819 11.2819 12.6097 12.6097 13.4089 13.4089 k =-0.1461 0.3399 0.3700 ( 3694 PWs) bands (ev): -18.7503 -18.7503 -5.4373 -5.4373 -3.6895 -3.6895 -3.2441 -3.2441 -1.6985 -1.6985 -0.7909 -0.7909 1.7493 1.7493 1.8286 1.8286 1.8576 1.8576 1.9158 1.9158 2.1048 2.1048 2.2412 2.2412 2.3464 2.3464 2.3643 2.3643 2.4900 2.4900 2.6166 2.6166 4.7628 4.7628 4.8915 4.8915 6.9418 6.9418 7.4964 7.4964 8.6124 8.6124 8.6963 8.6963 10.9836 10.9836 11.2723 11.2723 12.5997 12.5997 13.3367 13.3367 k =-0.1397 0.3252 0.3539 ( 3694 PWs) bands (ev): -18.7524 -18.7524 -5.4298 -5.4298 -3.6767 -3.6767 -3.2476 -3.2476 -1.7461 -1.7461 -0.7713 -0.7713 1.7428 1.7428 1.8209 1.8209 1.8519 1.8519 1.9108 1.9108 2.1001 2.1001 2.2446 2.2446 2.3511 2.3511 2.3723 2.3723 2.5040 2.5040 2.6152 2.6152 4.7679 4.7679 4.9632 4.9632 7.0015 7.0015 7.4399 7.4399 8.6492 8.6492 8.7380 8.7380 10.9573 10.9573 11.2595 11.2595 12.5830 12.5830 13.2531 13.2531 k =-0.1334 0.3104 0.3378 ( 3694 PWs) bands (ev): -18.7545 -18.7545 -5.4224 -5.4224 -3.6634 -3.6634 -3.2505 -3.2505 -1.7930 -1.7930 -0.7526 -0.7526 1.7366 1.7366 1.8134 1.8134 1.8460 1.8460 1.9060 1.9060 2.0963 2.0963 2.2479 2.2479 2.3557 2.3557 2.3799 2.3799 2.5174 2.5174 2.6126 2.6126 4.7668 4.7668 5.0413 5.0413 7.0702 7.0702 7.3849 7.3849 8.6855 8.6855 8.7806 8.7806 10.9215 10.9215 11.2436 11.2436 12.5609 12.5609 13.1541 13.1541 k =-0.1270 0.2956 0.3217 ( 3688 PWs) bands (ev): -18.7566 -18.7566 -5.4151 -5.4151 -3.6498 -3.6498 -3.2527 -3.2527 -1.8393 -1.8393 -0.7350 -0.7350 1.7308 1.7308 1.8064 1.8064 1.8399 1.8399 1.9017 1.9017 2.0932 2.0932 2.2513 2.2513 2.3600 2.3600 2.3869 2.3869 2.5299 2.5299 2.6098 2.6098 4.7606 4.7606 5.1246 5.1246 7.1474 7.1474 7.3316 7.3316 8.7213 8.7213 8.8238 8.8238 10.8772 10.8772 11.2244 11.2244 12.5348 12.5348 13.0510 13.0510 k =-0.1207 0.2808 0.3056 ( 3688 PWs) bands (ev): -18.7587 -18.7587 -5.4080 -5.4080 -3.6360 -3.6360 -3.2542 -3.2542 -1.8846 -1.8846 -0.7183 -0.7183 1.7254 1.7254 1.7997 1.7997 1.8335 1.8335 1.8977 1.8977 2.0910 2.0910 2.2546 2.2546 2.3642 2.3642 2.3931 2.3931 2.5405 2.5405 2.6077 2.6077 4.7504 4.7504 5.2127 5.2127 7.2319 7.2319 7.2803 7.2803 8.7565 8.7565 8.8675 8.8675 10.8256 10.8256 11.2020 11.2020 12.5055 12.5055 12.9474 12.9474 k =-0.1143 0.2660 0.2896 ( 3680 PWs) bands (ev): -18.7608 -18.7608 -5.4012 -5.4012 -3.6222 -3.6222 -3.2546 -3.2546 -1.9290 -1.9290 -0.7026 -0.7026 1.7202 1.7202 1.7933 1.7933 1.8268 1.8268 1.8942 1.8942 2.0897 2.0897 2.2579 2.2579 2.3682 2.3682 2.3984 2.3984 2.5481 2.5481 2.6078 2.6078 4.7369 4.7369 5.3049 5.3049 7.2297 7.2297 7.3244 7.3244 8.7909 8.7909 8.9113 8.9113 10.7679 10.7679 11.1761 11.1761 12.4737 12.4737 12.8442 12.8442 k =-0.1080 0.2513 0.2735 ( 3680 PWs) bands (ev): -18.7629 -18.7629 -5.3946 -5.3946 -3.6087 -3.6087 -3.2540 -3.2540 -1.9724 -1.9724 -0.6880 -0.6880 1.7154 1.7154 1.7873 1.7873 1.8199 1.8199 1.8911 1.8911 2.0892 2.0892 2.2611 2.2611 2.3720 2.3720 2.4025 2.4025 2.5513 2.5513 2.6117 2.6117 4.7208 4.7208 5.4007 5.4007 7.1819 7.1819 7.4221 7.4221 8.8245 8.8245 8.9550 8.9550 10.7056 10.7056 11.1465 11.1465 12.4392 12.4392 12.7422 12.7422 k =-0.1016 0.2365 0.2574 ( 3676 PWs) bands (ev): -18.7650 -18.7650 -5.3884 -5.3884 -3.5956 -3.5956 -3.2521 -3.2521 -2.0146 -2.0146 -0.6744 -0.6744 1.7110 1.7110 1.7817 1.7817 1.8129 1.8129 1.8884 1.8884 2.0896 2.0896 2.2641 2.2641 2.3756 2.3756 2.4054 2.4054 2.5505 2.5505 2.6192 2.6192 4.7029 4.7029 5.4995 5.4995 7.1361 7.1361 7.5252 7.5252 8.8570 8.8570 8.9984 8.9984 10.6399 10.6399 11.1130 11.1130 12.4006 12.4006 12.6431 12.6431 k =-0.0953 0.2217 0.2413 ( 3676 PWs) bands (ev): -18.7670 -18.7670 -5.3825 -5.3825 -3.5832 -3.5832 -3.2488 -3.2488 -2.0555 -2.0555 -0.6617 -0.6617 1.7068 1.7068 1.7763 1.7763 1.8058 1.8058 1.8861 1.8861 2.0909 2.0909 2.2670 2.2670 2.3790 2.3790 2.4068 2.4068 2.5472 2.5472 2.6291 2.6291 4.6836 4.6836 5.6007 5.6007 7.0925 7.0925 7.6330 7.6330 8.8883 8.8883 9.0411 9.0411 10.5720 10.5720 11.0749 11.0749 12.3545 12.3545 12.5504 12.5504 k =-0.0889 0.2069 0.2252 ( 3680 PWs) bands (ev): -18.7689 -18.7689 -5.3770 -5.3770 -3.5716 -3.5716 -3.2441 -3.2441 -2.0951 -2.0951 -0.6500 -0.6500 1.7029 1.7029 1.7713 1.7713 1.7987 1.7987 1.8842 1.8842 2.0931 2.0931 2.2697 2.2697 2.3821 2.3821 2.4065 2.4065 2.5430 2.5430 2.6402 2.6402 4.6636 4.6636 5.7038 5.7038 7.0511 7.0511 7.7446 7.7446 8.9184 8.9184 9.0829 9.0829 10.5028 10.5028 11.0320 11.0320 12.2944 12.2944 12.4686 12.4686 k =-0.0826 0.1921 0.2091 ( 3682 PWs) bands (ev): -18.7708 -18.7708 -5.3719 -5.3719 -3.5610 -3.5610 -3.2378 -3.2378 -2.1333 -2.1333 -0.6393 -0.6393 1.6993 1.6993 1.7666 1.7666 1.7917 1.7917 1.8826 1.8826 2.0962 2.0962 2.2722 2.2722 2.3851 2.3851 2.4043 2.4043 2.5389 2.5389 2.6517 2.6517 4.6433 4.6433 5.8080 5.8080 7.0121 7.0121 7.8593 7.8593 8.9470 8.9470 9.1235 9.1235 10.4333 10.4333 10.9836 10.9836 12.2160 12.2160 12.3901 12.3901 k =-0.0762 0.1774 0.1930 ( 3680 PWs) bands (ev): -18.7726 -18.7726 -5.3672 -5.3672 -3.5516 -3.5516 -3.2300 -3.2300 -2.1699 -2.1699 -0.6295 -0.6295 1.6959 1.6959 1.7622 1.7622 1.7849 1.7849 1.8812 1.8812 2.1002 2.1002 2.2744 2.2744 2.3878 2.3878 2.4004 2.4004 2.5353 2.5353 2.6631 2.6631 4.6230 4.6230 5.9125 5.9125 6.9755 6.9755 7.9766 7.9766 8.9741 8.9741 9.1626 9.1626 10.3641 10.3641 10.9294 10.9294 12.1234 12.1234 12.2979 12.2979 k =-0.0699 0.1626 0.1770 ( 3678 PWs) bands (ev): -18.7742 -18.7742 -5.3629 -5.3629 -3.5433 -3.5433 -3.2208 -3.2208 -2.2048 -2.2048 -0.6206 -0.6206 1.6929 1.6929 1.7580 1.7580 1.7784 1.7784 1.8801 1.8801 2.1050 2.1050 2.2763 2.2763 2.3898 2.3898 2.3951 2.3951 2.5327 2.5327 2.6741 2.6741 4.6033 4.6033 6.0166 6.0166 6.9415 6.9415 8.0956 8.0956 8.9996 8.9996 9.1998 9.1998 10.2959 10.2959 10.8694 10.8694 12.0235 12.0235 12.2046 12.2046 k =-0.0635 0.1478 0.1609 ( 3686 PWs) bands (ev): -18.7758 -18.7758 -5.3589 -5.3589 -3.5363 -3.5363 -3.2104 -3.2104 -2.2378 -2.2378 -0.6126 -0.6126 1.6901 1.6901 1.7540 1.7540 1.7723 1.7723 1.8791 1.8791 2.1106 2.1106 2.2777 2.2777 2.3865 2.3865 2.3935 2.3935 2.5310 2.5310 2.6846 2.6846 4.5843 4.5843 6.1192 6.1192 6.9102 6.9102 8.2156 8.2156 9.0232 9.0232 9.2349 9.2349 10.2288 10.2288 10.8038 10.8038 11.9211 11.9211 12.1177 12.1177 k =-0.0572 0.1330 0.1448 ( 3686 PWs) bands (ev): -18.7773 -18.7773 -5.3554 -5.3554 -3.5304 -3.5304 -3.1991 -3.1991 -2.2689 -2.2689 -0.6054 -0.6054 1.6876 1.6876 1.7503 1.7503 1.7668 1.7668 1.8784 1.8784 2.1169 2.1169 2.2787 2.2787 2.3785 2.3785 2.3952 2.3952 2.5300 2.5300 2.6944 2.6944 4.5663 4.5663 6.2193 6.2193 6.8816 6.8816 8.3357 8.3357 9.0451 9.0451 9.2676 9.2676 10.1632 10.1632 10.7335 10.7335 11.8191 11.8191 12.0398 12.0398 k =-0.0508 0.1182 0.1287 ( 3683 PWs) bands (ev): -18.7786 -18.7786 -5.3523 -5.3523 -3.5256 -3.5256 -3.1872 -3.1872 -2.2978 -2.2978 -0.5991 -0.5991 1.6854 1.6854 1.7467 1.7467 1.7618 1.7618 1.8777 1.8777 2.1239 2.1239 2.2790 2.2790 2.3698 2.3698 2.3971 2.3971 2.5297 2.5297 2.7035 2.7035 4.5497 4.5497 6.3155 6.3155 6.8557 6.8557 8.4551 8.4551 9.0650 9.0650 9.2976 9.2976 10.0990 10.0990 10.6601 10.6601 11.7194 11.7194 11.9718 11.9718 k =-0.0445 0.1035 0.1126 ( 3677 PWs) bands (ev): -18.7798 -18.7798 -5.3495 -5.3495 -3.5217 -3.5217 -3.1751 -3.1751 -2.3242 -2.3242 -0.5935 -0.5935 1.6834 1.6834 1.7432 1.7432 1.7576 1.7576 1.8772 1.8772 2.1314 2.1314 2.2786 2.2786 2.3608 2.3608 2.3987 2.3987 2.5298 2.5298 2.7116 2.7116 4.5345 4.5345 6.4065 6.4065 6.8328 6.8328 8.5726 8.5726 9.0829 9.0829 9.3247 9.3247 10.0363 10.0363 10.5857 10.5857 11.6240 11.6240 11.9140 11.9140 k =-0.0381 0.0887 0.0965 ( 3685 PWs) bands (ev): -18.7808 -18.7808 -5.3472 -5.3472 -3.5187 -3.5187 -3.1633 -3.1633 -2.3480 -2.3480 -0.5888 -0.5888 1.6817 1.6817 1.7399 1.7399 1.7540 1.7540 1.8768 1.8768 2.1392 2.1392 2.2773 2.2773 2.3523 2.3523 2.4001 2.4001 2.5302 2.5302 2.7188 2.7188 4.5211 4.5211 6.4906 6.4906 6.8128 6.8128 8.6867 8.6867 9.0988 9.0988 9.3487 9.3487 9.9748 9.9748 10.5128 10.5128 11.5349 11.5349 11.8659 11.8659 k =-0.0318 0.0739 0.0804 ( 3685 PWs) bands (ev): -18.7817 -18.7817 -5.3452 -5.3452 -3.5164 -3.5164 -3.1523 -3.1523 -2.3689 -2.3689 -0.5848 -0.5848 1.6803 1.6803 1.7369 1.7369 1.7512 1.7512 1.8764 1.8764 2.1472 2.1472 2.2749 2.2749 2.3448 2.3448 2.4013 2.4013 2.5307 2.5307 2.7250 2.7250 4.5094 4.5094 6.5661 6.5661 6.7958 6.7958 8.7957 8.7957 9.1129 9.1129 9.3694 9.3694 9.9147 9.9147 10.4444 10.4444 11.4540 11.4540 11.8271 11.8271 k =-0.0254 0.0591 0.0643 ( 3689 PWs) bands (ev): -18.7825 -18.7825 -5.3436 -5.3436 -3.5146 -3.5146 -3.1424 -3.1424 -2.3865 -2.3865 -0.5816 -0.5816 1.6790 1.6790 1.7343 1.7343 1.7489 1.7489 1.8762 1.8762 2.1551 2.1551 2.2714 2.2714 2.3386 2.3386 2.4023 2.4023 2.5313 2.5313 2.7302 2.7302 4.4997 4.4997 6.6313 6.6313 6.7820 6.7820 8.8966 8.8966 9.1256 9.1256 9.3867 9.3867 9.8564 9.8564 10.3834 10.3834 11.3837 11.3837 11.7966 11.7966 k =-0.0191 0.0443 0.0483 ( 3689 PWs) bands (ev): -18.7830 -18.7830 -5.3424 -5.3424 -3.5134 -3.5134 -3.1342 -3.1342 -2.4006 -2.4006 -0.5791 -0.5791 1.6781 1.6781 1.7321 1.7321 1.7473 1.7473 1.8760 1.8760 2.1625 2.1625 2.2673 2.2673 2.3339 2.3339 2.4031 2.4031 2.5318 2.5318 2.7342 2.7342 4.4921 4.4921 6.6842 6.6842 6.7713 6.7713 8.9850 8.9850 9.1377 9.1377 9.4004 9.4004 9.8014 9.8014 10.3325 10.3325 11.3260 11.3260 11.7738 11.7738 k =-0.0127 0.0296 0.0322 ( 3693 PWs) bands (ev): -18.7835 -18.7835 -5.3415 -5.3415 -3.5125 -3.5125 -3.1280 -3.1280 -2.4109 -2.4109 -0.5773 -0.5773 1.6774 1.6774 1.7305 1.7305 1.7461 1.7461 1.8759 1.8759 2.1686 2.1686 2.2632 2.2632 2.3307 2.3307 2.4037 2.4037 2.5321 2.5321 2.7371 2.7371 4.4866 4.4866 6.7227 6.7227 6.7643 6.7643 9.0530 9.0530 9.1518 9.1518 9.4105 9.4105 9.7531 9.7531 10.2942 10.2942 11.2831 11.2831 11.7580 11.7580 k =-0.0064 0.0148 0.0161 ( 3701 PWs) bands (ev): -18.7837 -18.7837 -5.3409 -5.3409 -3.5120 -3.5120 -3.1241 -3.1241 -2.4172 -2.4172 -0.5763 -0.5763 1.6771 1.6771 1.7296 1.7296 1.7454 1.7454 1.8758 1.8758 2.1728 2.1728 2.2601 2.2601 2.3289 2.3289 2.4040 2.4040 2.5324 2.5324 2.7387 2.7387 4.4833 4.4833 6.7442 6.7442 6.7623 6.7623 9.0909 9.0909 9.1695 9.1695 9.4169 9.4169 9.7182 9.7182 10.2704 10.2704 11.2566 11.2566 11.7487 11.7487 k = 0.0000 0.0000 0.0000 ( 3687 PWs) bands (ev): -18.7838 -18.7838 -5.3408 -5.3408 -3.5119 -3.5119 -3.1228 -3.1228 -2.4193 -2.4193 -0.5759 -0.5759 1.6769 1.6769 1.7292 1.7292 1.7452 1.7452 1.8758 1.8758 2.1744 2.1744 2.2590 2.2590 2.3284 2.3284 2.4041 2.4041 2.5325 2.5325 2.7394 2.7394 4.4822 4.4822 6.7489 6.7489 6.7642 6.7642 9.1014 9.1014 9.1792 9.1792 9.4191 9.4191 9.7051 9.7051 10.2623 10.2623 11.2476 11.2476 11.7456 11.7456 k = 0.0000 0.0000 0.0000 ( 3687 PWs) bands (ev): -18.7838 -18.7838 -5.3408 -5.3408 -3.5119 -3.5119 -3.1228 -3.1228 -2.4193 -2.4193 -0.5759 -0.5759 1.6769 1.6769 1.7292 1.7292 1.7452 1.7452 1.8758 1.8758 2.1744 2.1744 2.2590 2.2590 2.3284 2.3284 2.4041 2.4041 2.5325 2.5325 2.7394 2.7394 4.4822 4.4822 6.7489 6.7489 6.7642 6.7642 9.1014 9.1014 9.1792 9.1792 9.4191 9.4191 9.7051 9.7051 10.2623 10.2623 11.2476 11.2476 11.7456 11.7456 k = 0.0208 0.0090 0.0000 ( 3691 PWs) bands (ev): -18.7838 -18.7838 -5.3409 -5.3409 -3.5128 -3.5128 -3.1228 -3.1228 -2.4170 -2.4170 -0.5775 -0.5775 1.6769 1.6769 1.7293 1.7293 1.7451 1.7451 1.8756 1.8756 2.1731 2.1731 2.2593 2.2593 2.3284 2.3284 2.4041 2.4041 2.5325 2.5325 2.7393 2.7393 4.4862 4.4862 6.7497 6.7497 6.7650 6.7650 9.1001 9.1001 9.1779 9.1779 9.4068 9.4068 9.6997 9.6997 10.2703 10.2703 11.2583 11.2583 11.7083 11.7083 k = 0.0417 0.0179 0.0000 ( 3695 PWs) bands (ev): -18.7838 -18.7838 -5.3412 -5.3412 -3.5154 -3.5154 -3.1228 -3.1228 -2.4102 -2.4102 -0.5822 -0.5822 1.6769 1.6769 1.7297 1.7297 1.7450 1.7450 1.8753 1.8753 2.1693 2.1693 2.2601 2.2601 2.3283 2.3283 2.4040 2.4040 2.5324 2.5324 2.7391 2.7391 4.4983 4.4983 6.7522 6.7522 6.7672 6.7672 9.0961 9.0961 9.1739 9.1739 9.3707 9.3707 9.6845 9.6845 10.2932 10.2932 11.2894 11.2894 11.6218 11.6218 k = 0.0625 0.0269 0.0000 ( 3695 PWs) bands (ev): -18.7838 -18.7838 -5.3418 -5.3418 -3.5196 -3.5196 -3.1228 -3.1228 -2.3988 -2.3988 -0.5900 -0.5900 1.6769 1.6769 1.7302 1.7302 1.7447 1.7447 1.8747 1.8747 2.1632 2.1632 2.2613 2.2613 2.3283 2.3283 2.4039 2.4039 2.5324 2.5324 2.7388 2.7388 4.5182 4.5182 6.7562 6.7562 6.7709 6.7709 9.0892 9.0892 9.1674 9.1674 9.3136 9.3136 9.6617 9.6617 10.3291 10.3291 11.3376 11.3376 11.5182 11.5182 k = 0.0833 0.0358 0.0000 ( 3715 PWs) bands (ev): -18.7838 -18.7838 -5.3426 -5.3426 -3.5253 -3.5253 -3.1228 -3.1228 -2.3833 -2.3833 -0.6009 -0.6009 1.6769 1.6769 1.7309 1.7309 1.7443 1.7443 1.8739 1.8739 2.1550 2.1550 2.2628 2.2628 2.3283 2.3283 2.4037 2.4037 2.5324 2.5324 2.7383 2.7383 4.5459 4.5459 6.7619 6.7619 6.7760 6.7760 9.0786 9.0786 9.1584 9.1584 9.2394 9.2394 9.6335 9.6335 10.3754 10.3754 11.3772 11.3772 11.4342 11.4342 k = 0.1042 0.0448 0.0000 ( 3703 PWs) bands (ev): -18.7838 -18.7838 -5.3436 -5.3436 -3.5324 -3.5324 -3.1228 -3.1228 -2.3637 -2.3637 -0.6148 -0.6148 1.6770 1.6770 1.7319 1.7319 1.7438 1.7438 1.8728 1.8728 2.1453 2.1453 2.2643 2.2643 2.3283 2.3283 2.4036 2.4036 2.5324 2.5324 2.7380 2.7380 4.5811 4.5811 6.7690 6.7690 6.7824 6.7824 9.0598 9.0598 9.1470 9.1470 9.1560 9.1560 9.6023 9.6023 10.4300 10.4300 11.2899 11.2899 11.4907 11.4907 k = 0.1250 0.0537 0.0000 ( 3703 PWs) bands (ev): -18.7838 -18.7838 -5.3448 -5.3448 -3.5405 -3.5405 -3.1228 -3.1228 -2.3403 -2.3403 -0.6315 -0.6315 1.6770 1.6770 1.7330 1.7330 1.7432 1.7432 1.8715 1.8715 2.1343 2.1343 2.2658 2.2658 2.3283 2.3283 2.4034 2.4034 2.5324 2.5324 2.7374 2.7374 4.6234 4.6234 6.7776 6.7776 6.7901 6.7901 9.0081 9.0081 9.0913 9.0913 9.1335 9.1335 9.5694 9.5694 10.4913 10.4913 11.1861 11.1861 11.5768 11.5768 k = 0.1458 0.0627 0.0000 ( 3691 PWs) bands (ev): -18.7838 -18.7838 -5.3462 -5.3462 -3.5494 -3.5494 -3.1227 -3.1227 -2.3136 -2.3136 -0.6510 -0.6510 1.6770 1.6770 1.7345 1.7345 1.7425 1.7425 1.8700 1.8700 2.1223 2.1223 2.2673 2.2673 2.3284 2.3284 2.4031 2.4031 2.5325 2.5325 2.7368 2.7368 4.6725 4.6725 6.7874 6.7874 6.7990 6.7990 8.9082 8.9082 9.0633 9.0633 9.1180 9.1180 9.5362 9.5362 10.5581 10.5581 11.0857 11.0857 11.6714 11.6714 k = 0.1667 0.0716 0.0000 ( 3691 PWs) bands (ev): -18.7837 -18.7837 -5.3477 -5.3477 -3.5590 -3.5590 -3.1227 -3.1227 -2.2838 -2.2838 -0.6731 -0.6731 1.6770 1.6770 1.7361 1.7361 1.7418 1.7418 1.8682 1.8682 2.1095 2.1095 2.2686 2.2686 2.3283 2.3283 2.4029 2.4029 2.5325 2.5325 2.7362 2.7362 4.7281 4.7281 6.7985 6.7985 6.8089 6.8089 8.7903 8.7903 9.0444 9.0444 9.1007 9.1007 9.5033 9.5033 10.6295 10.6295 10.9904 10.9904 11.7716 11.7716 k = 0.1875 0.0806 0.0000 ( 3687 PWs) bands (ev): -18.7837 -18.7837 -5.3493 -5.3493 -3.5690 -3.5690 -3.1227 -3.1227 -2.2513 -2.2513 -0.6977 -0.6977 1.6770 1.6770 1.7379 1.7379 1.7410 1.7410 1.8662 1.8662 2.0964 2.0964 2.2697 2.2697 2.3283 2.3283 2.4026 2.4026 2.5325 2.5325 2.7356 2.7356 4.7897 4.7897 6.8105 6.8105 6.8197 6.8197 8.6644 8.6644 9.0264 9.0264 9.0819 9.0819 9.4713 9.4713 10.7050 10.7050 10.9008 10.9008 11.8755 11.8755 k = 0.2083 0.0895 0.0000 ( 3687 PWs) bands (ev): -18.7837 -18.7837 -5.3510 -5.3510 -3.5791 -3.5791 -3.1227 -3.1227 -2.2164 -2.2164 -0.7245 -0.7245 1.6770 1.6770 1.7399 1.7399 1.7401 1.7401 1.8639 1.8639 2.0830 2.0830 2.2707 2.2707 2.3283 2.3283 2.4023 2.4023 2.5325 2.5325 2.7350 2.7350 4.8569 4.8569 6.8235 6.8235 6.8313 6.8313 8.5334 8.5334 9.0083 9.0083 9.0619 9.0619 9.4406 9.4406 10.7841 10.7841 10.8171 10.8171 11.9818 11.9818 k = 0.2292 0.0985 0.0000 ( 3687 PWs) bands (ev): -18.7837 -18.7837 -5.3528 -5.3528 -3.5893 -3.5893 -3.1226 -3.1226 -2.1795 -2.1795 -0.7534 -0.7534 1.6770 1.6770 1.7392 1.7392 1.7420 1.7420 1.8614 1.8614 2.0697 2.0697 2.2716 2.2716 2.3283 2.3283 2.4021 2.4021 2.5325 2.5325 2.7344 2.7344 4.9292 4.9292 6.8370 6.8370 6.8434 6.8434 8.3992 8.3992 8.9897 8.9897 9.0411 9.0411 9.4115 9.4115 10.7393 10.7393 10.8663 10.8663 12.0892 12.0892 k = 0.2500 0.1074 0.0000 ( 3683 PWs) bands (ev): -18.7837 -18.7837 -5.3546 -5.3546 -3.5992 -3.5992 -3.1226 -3.1226 -2.1411 -2.1411 -0.7841 -0.7841 1.6770 1.6770 1.7384 1.7384 1.7444 1.7444 1.8586 1.8586 2.0567 2.0567 2.2723 2.2723 2.3283 2.3283 2.4018 2.4018 2.5325 2.5325 2.7339 2.7339 5.0063 5.0063 6.8511 6.8511 6.8560 6.8560 8.2630 8.2630 8.9708 8.9708 9.0196 9.0196 9.3842 9.3842 10.6677 10.6677 10.9514 10.9514 12.1967 12.1967 k = 0.2708 0.1164 0.0000 ( 3687 PWs) bands (ev): -18.7837 -18.7837 -5.3564 -5.3564 -3.6089 -3.6089 -3.1226 -3.1226 -2.1014 -2.1014 -0.8163 -0.8163 1.6770 1.6770 1.7375 1.7375 1.7469 1.7469 1.8556 1.8556 2.0442 2.0442 2.2729 2.2729 2.3283 2.3283 2.4014 2.4014 2.5325 2.5325 2.7334 2.7334 5.0875 5.0875 6.8654 6.8654 6.8688 6.8688 8.1260 8.1260 8.9519 8.9519 8.9980 8.9980 9.3587 9.3587 10.6020 10.6020 11.0391 11.0391 12.3033 12.3033 k = 0.2917 0.1253 0.0000 ( 3671 PWs) bands (ev): -18.7837 -18.7837 -5.3582 -5.3582 -3.6180 -3.6180 -3.1225 -3.1225 -2.0610 -2.0610 -0.8497 -0.8497 1.6771 1.6771 1.7366 1.7366 1.7497 1.7497 1.8523 1.8523 2.0324 2.0324 2.2736 2.2736 2.3284 2.3284 2.4011 2.4011 2.5325 2.5325 2.7329 2.7329 5.1723 5.1723 6.8797 6.8797 6.8815 6.8815 7.9892 7.9892 8.9332 8.9332 8.9765 8.9765 9.3353 9.3353 10.5424 10.5424 11.1289 11.1289 12.4079 12.4079 k = 0.3125 0.1343 0.0000 ( 3671 PWs) bands (ev): -18.7837 -18.7837 -5.3599 -5.3599 -3.6266 -3.6266 -3.1225 -3.1225 -2.0204 -2.0204 -0.8839 -0.8839 1.6771 1.6771 1.7357 1.7357 1.7526 1.7526 1.8487 1.8487 2.0214 2.0214 2.2741 2.2741 2.3283 2.3283 2.4008 2.4008 2.5325 2.5325 2.7325 2.7325 5.2601 5.2601 6.8938 6.8938 6.8940 6.8940 7.8536 7.8536 8.9149 8.9149 8.9555 8.9555 9.3140 9.3140 10.4887 10.4887 11.2206 11.2206 12.5094 12.5094 k = 0.3333 0.1432 0.0000 ( 3663 PWs) bands (ev): -18.7837 -18.7837 -5.3615 -5.3615 -3.6345 -3.6345 -3.1225 -3.1225 -1.9800 -1.9800 -0.9183 -0.9183 1.6771 1.6771 1.7350 1.7350 1.7556 1.7556 1.8449 1.8449 2.0114 2.0114 2.2745 2.2745 2.3283 2.3283 2.4007 2.4007 2.5325 2.5325 2.7321 2.7321 5.3500 5.3500 6.9060 6.9060 6.9073 6.9073 7.7203 7.7203 8.8975 8.8975 8.9354 8.9354 9.2948 9.2948 10.4408 10.4408 11.3136 11.3136 12.6068 12.6068 k = 0.3542 0.1522 0.0000 ( 3654 PWs) bands (ev): -18.7837 -18.7837 -5.3630 -5.3630 -3.6416 -3.6416 -3.1225 -3.1225 -1.9405 -1.9405 -0.9525 -0.9525 1.6771 1.6771 1.7342 1.7342 1.7587 1.7587 1.8410 1.8410 2.0024 2.0024 2.2748 2.2748 2.3284 2.3284 2.4004 2.4004 2.5325 2.5325 2.7317 2.7317 5.4410 5.4410 6.9174 6.9174 6.9201 6.9201 7.5906 7.5906 8.8812 8.8812 8.9166 8.9166 9.2778 9.2778 10.3988 10.3988 11.4073 11.4073 12.6988 12.6988 k = 0.3750 0.1611 0.0000 ( 3650 PWs) bands (ev): -18.7837 -18.7837 -5.3644 -5.3644 -3.6479 -3.6479 -3.1224 -3.1224 -1.9026 -1.9026 -0.9857 -0.9857 1.6771 1.6771 1.7336 1.7336 1.7620 1.7620 1.8369 1.8369 1.9946 1.9946 2.2751 2.2751 2.3284 2.3284 2.4002 2.4002 2.5325 2.5325 2.7314 2.7314 5.5318 5.5318 6.9278 6.9278 6.9318 6.9318 7.4659 7.4659 8.8664 8.8664 8.8995 8.8995 9.2630 9.2630 10.3625 10.3625 11.5007 11.5007 12.7840 12.7840 k = 0.3958 0.1701 0.0000 ( 3638 PWs) bands (ev): -18.7836 -18.7836 -5.3656 -5.3656 -3.6533 -3.6533 -3.1224 -3.1224 -1.8672 -1.8672 -1.0170 -1.0170 1.6771 1.6771 1.7330 1.7330 1.7652 1.7652 1.8329 1.8329 1.9879 1.9879 2.2754 2.2754 2.3284 2.3284 2.4000 2.4000 2.5326 2.5326 2.7312 2.7312 5.6204 5.6204 6.9370 6.9370 6.9423 6.9423 7.3484 7.3484 8.8532 8.8532 8.8843 8.8843 9.2505 9.2505 10.3319 10.3319 11.5923 11.5923 12.8607 12.8607 k = 0.4167 0.1790 0.0000 ( 3638 PWs) bands (ev): -18.7836 -18.7836 -5.3666 -5.3666 -3.6578 -3.6578 -3.1224 -3.1224 -1.8355 -1.8355 -1.0454 -1.0454 1.6771 1.6771 1.7325 1.7325 1.7683 1.7683 1.8289 1.8289 1.9825 1.9825 2.2756 2.2756 2.3284 2.3284 2.3999 2.3999 2.5326 2.5326 2.7310 2.7310 5.7042 5.7042 6.9449 6.9449 6.9512 6.9512 7.2409 7.2409 8.8421 8.8421 8.8714 8.8714 9.2402 9.2402 10.3069 10.3069 11.6800 11.6800 12.9273 12.9273 k = 0.4375 0.1880 0.0000 ( 3646 PWs) bands (ev): -18.7836 -18.7836 -5.3674 -5.3674 -3.6613 -3.6613 -3.1224 -3.1224 -1.8087 -1.8087 -1.0696 -1.0696 1.6771 1.6771 1.7321 1.7321 1.7712 1.7712 1.8254 1.8254 1.9783 1.9783 2.2757 2.2757 2.3284 2.3284 2.3997 2.3997 2.5325 2.5325 2.7309 2.7309 5.7792 5.7792 6.9512 6.9512 6.9584 6.9584 7.1472 7.1472 8.8331 8.8331 8.8610 8.8610 9.2322 9.2322 10.2875 10.2875 11.7603 11.7603 12.8734 12.8734 k = 0.4583 0.1969 0.0000 ( 3642 PWs) bands (ev): -18.7836 -18.7836 -5.3679 -5.3679 -3.6639 -3.6639 -3.1224 -3.1224 -1.7881 -1.7881 -1.0884 -1.0884 1.6771 1.6771 1.7319 1.7319 1.7735 1.7735 1.8225 1.8225 1.9753 1.9753 2.2758 2.2758 2.3283 2.3283 2.3997 2.3997 2.5325 2.5325 2.7308 2.7308 5.8403 5.8403 6.9559 6.9559 6.9636 6.9636 7.0727 7.0727 8.8266 8.8266 8.8535 8.8535 9.2265 9.2265 10.2736 10.2736 11.8275 11.8275 12.7959 12.7959 k = 0.4792 0.2059 0.0000 ( 3646 PWs) bands (ev): -18.7836 -18.7836 -5.3683 -5.3683 -3.6654 -3.6654 -3.1224 -3.1224 -1.7751 -1.7751 -1.1003 -1.1003 1.6770 1.6770 1.7318 1.7318 1.7752 1.7752 1.8205 1.8205 1.9736 1.9736 2.2757 2.2757 2.3283 2.3283 2.3997 2.3997 2.5324 2.5324 2.7307 2.7307 5.8810 5.8810 6.9589 6.9589 6.9668 6.9668 7.0239 7.0239 8.8226 8.8226 8.8489 8.8489 9.2230 9.2230 10.2654 10.2654 11.8736 11.8736 12.7435 12.7435 k = 0.5000 0.2148 0.0000 ( 3650 PWs) bands (ev): -18.7836 -18.7836 -5.3684 -5.3684 -3.6659 -3.6659 -3.1224 -3.1224 -1.7706 -1.7706 -1.1043 -1.1043 1.6770 1.6770 1.7317 1.7317 1.7758 1.7758 1.8197 1.8197 1.9730 1.9730 2.2757 2.2757 2.3282 2.3282 2.3997 2.3997 2.5324 2.5324 2.7307 2.7307 5.8954 5.8954 6.9600 6.9600 6.9679 6.9679 7.0067 7.0067 8.8213 8.8213 8.8473 8.8473 9.2219 9.2219 10.2626 10.2626 11.8904 11.8904 12.7247 12.7247 k = 0.5000 0.2148 0.0000 ( 3650 PWs) bands (ev): -18.7836 -18.7836 -5.3684 -5.3684 -3.6659 -3.6659 -3.1224 -3.1224 -1.7706 -1.7706 -1.1043 -1.1043 1.6770 1.6770 1.7317 1.7317 1.7758 1.7758 1.8197 1.8197 1.9730 1.9730 2.2757 2.2757 2.3282 2.3282 2.3997 2.3997 2.5324 2.5324 2.7307 2.7307 5.8954 5.8954 6.9600 6.9600 6.9679 6.9679 7.0067 7.0067 8.8213 8.8213 8.8473 8.8473 9.2219 9.2219 10.2626 10.2626 11.8904 11.8904 12.7247 12.7247 k = 0.4937 0.2295 0.0160 ( 3646 PWs) bands (ev): -18.7835 -18.7835 -5.3685 -5.3685 -3.6658 -3.6658 -3.1233 -3.1233 -1.7703 -1.7703 -1.1033 -1.1033 1.6771 1.6771 1.7319 1.7319 1.7758 1.7758 1.8203 1.8203 1.9732 1.9732 2.2759 2.2759 2.3283 2.3283 2.3996 2.3996 2.5323 2.5323 2.7301 2.7301 5.8941 5.8941 6.9359 6.9359 6.9653 6.9653 7.0239 7.0239 8.8197 8.8197 8.8460 8.8460 9.2298 9.2298 10.2687 10.2687 11.8907 11.8907 12.7305 12.7305 k = 0.4874 0.2442 0.0319 ( 3634 PWs) bands (ev): -18.7833 -18.7833 -5.3689 -5.3689 -3.6655 -3.6655 -3.1260 -3.1260 -1.7694 -1.7694 -1.1000 -1.1000 1.6775 1.6775 1.7323 1.7323 1.7760 1.7760 1.8218 1.8218 1.9741 1.9741 2.2764 2.2764 2.3285 2.3285 2.3993 2.3993 2.5318 2.5318 2.7283 2.7283 5.8903 5.8903 6.8823 6.8823 6.9684 6.9684 7.0471 7.0471 8.8135 8.8135 8.8435 8.8435 9.2527 9.2527 10.2870 10.2870 11.8914 11.8914 12.7464 12.7464 k = 0.4811 0.2588 0.0479 ( 3632 PWs) bands (ev): -18.7829 -18.7829 -5.3694 -5.3694 -3.6650 -3.6650 -3.1305 -3.1305 -1.7679 -1.7679 -1.0947 -1.0947 1.6781 1.6781 1.7330 1.7330 1.7763 1.7763 1.8242 1.8242 1.9754 1.9754 2.2770 2.2770 2.3288 2.3288 2.3989 2.3989 2.5310 2.5310 2.7255 2.7255 5.8838 5.8838 6.8124 6.8124 6.9740 6.9740 7.0680 7.0680 8.8003 8.8003 8.8425 8.8425 9.2885 9.2885 10.3176 10.3176 11.8918 11.8918 12.7676 12.7676 k = 0.4748 0.2735 0.0639 ( 3634 PWs) bands (ev): -18.7823 -18.7823 -5.3702 -5.3702 -3.6643 -3.6643 -3.1366 -3.1366 -1.7657 -1.7657 -1.0874 -1.0874 1.6789 1.6789 1.7340 1.7340 1.7768 1.7768 1.8275 1.8275 1.9773 1.9773 2.2779 2.2779 2.3293 2.3293 2.3983 2.3983 2.5298 2.5298 2.7214 2.7214 5.8748 5.8748 6.7279 6.7279 6.9819 6.9819 7.0878 7.0878 8.7801 8.7801 8.8437 8.8437 9.3341 9.3341 10.3605 10.3605 11.8903 11.8903 12.7807 12.7807 k = 0.4685 0.2882 0.0798 ( 3630 PWs) bands (ev): -18.7816 -18.7816 -5.3712 -5.3712 -3.6636 -3.6636 -3.1442 -3.1442 -1.7629 -1.7629 -1.0782 -1.0782 1.6800 1.6800 1.7353 1.7353 1.7777 1.7777 1.8316 1.8316 1.9797 1.9797 2.2788 2.2788 2.3301 2.3301 2.3975 2.3975 2.5284 2.5284 2.7162 2.7162 5.8631 5.8631 6.6306 6.6306 6.9919 6.9919 7.1079 7.1079 8.7540 8.7540 8.8464 8.8464 9.3863 9.3863 10.4156 10.4156 11.8850 11.8850 12.7652 12.7652 k = 0.4622 0.3029 0.0958 ( 3630 PWs) bands (ev): -18.7807 -18.7807 -5.3725 -5.3725 -3.6627 -3.6627 -3.1531 -3.1531 -1.7594 -1.7594 -1.0673 -1.0673 1.6812 1.6812 1.7368 1.7368 1.7788 1.7788 1.8364 1.8364 1.9827 1.9827 2.2798 2.2798 2.3313 2.3313 2.3965 2.3965 2.5267 2.5267 2.7100 2.7100 5.8487 5.8487 6.5225 6.5225 7.0041 7.0041 7.1292 7.1292 8.7234 8.7234 8.8503 8.8503 9.4423 9.4423 10.4825 10.4825 11.8736 11.8736 12.7187 12.7187 k = 0.4559 0.3175 0.1118 ( 3634 PWs) bands (ev): -18.7797 -18.7797 -5.3740 -5.3740 -3.6619 -3.6619 -3.1631 -3.1631 -1.7552 -1.7552 -1.0548 -1.0548 1.6828 1.6828 1.7387 1.7387 1.7803 1.7803 1.8417 1.8417 1.9861 1.9861 2.2806 2.2806 2.3329 2.3329 2.3954 2.3954 2.5248 2.5248 2.7027 2.7027 5.8316 5.8316 6.4058 6.4058 7.0184 7.0184 7.1521 7.1521 8.6893 8.6893 8.8551 8.8551 9.4997 9.4997 10.5602 10.5602 11.8537 11.8537 12.6544 12.6544 k = 0.4496 0.3322 0.1277 ( 3650 PWs) bands (ev): -18.7785 -18.7785 -5.3758 -5.3758 -3.6611 -3.6611 -3.1739 -3.1739 -1.7503 -1.7503 -1.0409 -1.0409 1.6846 1.6846 1.7408 1.7408 1.7822 1.7822 1.8476 1.8476 1.9899 1.9899 2.2812 2.2812 2.3353 2.3353 2.3940 2.3940 2.5226 2.5226 2.6944 2.6944 5.8119 5.8119 6.2824 6.2824 7.0346 7.0346 7.1768 7.1768 8.6527 8.6527 8.8606 8.8606 9.5570 9.5570 10.6477 10.6477 11.8232 11.8232 12.5808 12.5808 k = 0.4433 0.3469 0.1437 ( 3646 PWs) bands (ev): -18.7772 -18.7772 -5.3779 -5.3779 -3.6606 -3.6606 -3.1852 -3.1852 -1.7447 -1.7447 -1.0258 -1.0258 1.6866 1.6866 1.7433 1.7433 1.7845 1.7845 1.8540 1.8540 1.9942 1.9942 2.2815 2.2815 2.3384 2.3384 2.3925 2.3925 2.5203 2.5203 2.6852 2.6852 5.7894 5.7894 6.1541 6.1541 7.0528 7.0528 7.2034 7.2034 8.6145 8.6145 8.8667 8.8667 9.6133 9.6133 10.7433 10.7433 11.7813 11.7813 12.5023 12.5023 k = 0.4370 0.3615 0.1597 ( 3646 PWs) bands (ev): -18.7758 -18.7758 -5.3804 -5.3804 -3.6602 -3.6602 -3.1968 -3.1968 -1.7383 -1.7383 -1.0097 -1.0097 1.6890 1.6890 1.7461 1.7461 1.7872 1.7872 1.8608 1.8608 1.9989 1.9989 2.2813 2.2813 2.3423 2.3423 2.3908 2.3908 2.5180 2.5180 2.6751 2.6751 5.7641 5.7641 6.0224 6.0224 7.0728 7.0728 7.2318 7.2318 8.5755 8.5755 8.8733 8.8733 9.6681 9.6681 10.8454 10.8454 11.7283 11.7283 12.4210 12.4210 k = 0.4307 0.3762 0.1756 ( 3642 PWs) bands (ev): -18.7742 -18.7742 -5.3831 -5.3831 -3.6603 -3.6603 -3.2084 -3.2084 -1.7312 -1.7312 -0.9929 -0.9929 1.6917 1.6917 1.7492 1.7492 1.7903 1.7903 1.8679 1.8679 2.0040 2.0040 2.2807 2.2807 2.3470 2.3470 2.3890 2.3890 2.5157 2.5157 2.6642 2.6642 5.7360 5.7360 5.8887 5.8887 7.0946 7.0946 7.2619 7.2619 8.5365 8.5365 8.8802 8.8802 9.7214 9.7214 10.9516 10.9516 11.6663 11.6663 12.3384 12.3384 k = 0.4244 0.3909 0.1916 ( 3646 PWs) bands (ev): -18.7726 -18.7726 -5.3862 -5.3862 -3.6608 -3.6608 -3.2197 -3.2197 -1.7233 -1.7233 -0.9754 -0.9754 1.6947 1.6947 1.7527 1.7527 1.7937 1.7937 1.8751 1.8751 2.0094 2.0094 2.2796 2.2796 2.3523 2.3523 2.3870 2.3870 2.5136 2.5136 2.6526 2.6526 5.7043 5.7043 5.7547 5.7547 7.1180 7.1180 7.2934 7.2934 8.4981 8.4981 8.8875 8.8875 9.7730 9.7730 11.0586 11.0586 11.5997 11.5997 12.2556 12.2556 k = 0.4181 0.4055 0.2076 ( 3658 PWs) bands (ev): -18.7708 -18.7708 -5.3897 -5.3897 -3.6620 -3.6620 -3.2303 -3.2303 -1.7147 -1.7147 -0.9576 -0.9576 1.6980 1.6980 1.7566 1.7566 1.7975 1.7975 1.8825 1.8825 2.0151 2.0151 2.2780 2.2780 2.3580 2.3580 2.3848 2.3848 2.5119 2.5119 2.6403 2.6403 5.6164 5.6164 5.6742 5.6742 7.1429 7.1429 7.3261 7.3261 8.4609 8.4609 8.8949 8.8949 9.8230 9.8230 11.1589 11.1589 11.5375 11.5375 12.1734 12.1734 k = 0.4118 0.4202 0.2235 ( 3656 PWs) bands (ev): -18.7690 -18.7690 -5.3935 -5.3935 -3.6638 -3.6638 -3.2401 -3.2401 -1.7052 -1.7052 -0.9396 -0.9396 1.7018 1.7018 1.7609 1.7609 1.8017 1.8017 1.8901 1.8901 2.0213 2.0213 2.2761 2.2761 2.3638 2.3638 2.3824 2.3824 2.5109 2.5109 2.6273 2.6273 5.4827 5.4827 5.6377 5.6377 7.1693 7.1693 7.3598 7.3598 8.4253 8.4253 8.9023 8.9023 9.8713 9.8713 11.2298 11.2298 11.5041 11.5041 12.0923 12.0923 k = 0.4054 0.4349 0.2395 ( 3664 PWs) bands (ev): -18.7671 -18.7671 -5.3977 -5.3977 -3.6665 -3.6665 -3.2489 -3.2489 -1.6950 -1.6950 -0.9216 -0.9216 1.7059 1.7059 1.7656 1.7656 1.8061 1.8061 1.8976 1.8976 2.0276 2.0276 2.2738 2.2738 2.3693 2.3693 2.3799 2.3799 2.5110 2.5110 2.6139 2.6139 5.3495 5.3495 5.5995 5.5995 7.1969 7.1969 7.3940 7.3940 8.3917 8.3917 8.9095 8.9095 9.9176 9.9176 11.2311 11.2311 11.5418 11.5418 12.0131 12.0131 k = 0.3991 0.4496 0.2555 ( 3668 PWs) bands (ev): -18.7651 -18.7651 -5.4023 -5.4023 -3.6699 -3.6699 -3.2563 -3.2563 -1.6840 -1.6840 -0.9039 -0.9039 1.7105 1.7105 1.7708 1.7708 1.8108 1.8108 1.9051 1.9051 2.0343 2.0343 2.2712 2.2712 2.3735 2.3735 2.3778 2.3778 2.5123 2.5123 2.6001 2.6001 5.2182 5.2182 5.5592 5.5592 7.2257 7.2257 7.4284 7.4284 8.3604 8.3604 8.9164 8.9164 9.9613 9.9613 11.1785 11.1785 11.6366 11.6366 11.9366 11.9366 k = 0.3928 0.4642 0.2714 ( 3664 PWs) bands (ev): -18.7631 -18.7631 -5.4072 -5.4072 -3.6742 -3.6742 -3.2623 -3.2623 -1.6723 -1.6723 -0.8866 -0.8866 1.7155 1.7155 1.7765 1.7765 1.8158 1.8158 1.9125 1.9125 2.0413 2.0413 2.2685 2.2685 2.3732 2.3732 2.3788 2.3788 2.5152 2.5152 2.5860 2.5860 5.0895 5.0895 5.5168 5.5168 7.2556 7.2556 7.4625 7.4625 8.3315 8.3315 8.9228 8.9228 10.0016 10.0016 11.1100 11.1100 11.7493 11.7493 11.8666 11.8666 k = 0.3865 0.4789 0.2874 ( 3656 PWs) bands (ev): -18.7610 -18.7610 -5.4124 -5.4124 -3.6794 -3.6794 -3.2668 -3.2668 -1.6597 -1.6597 -0.8699 -0.8699 1.7210 1.7210 1.7826 1.7826 1.8210 1.8210 1.9197 1.9197 2.0486 2.0486 2.2655 2.2655 2.3704 2.3704 2.3805 2.3805 2.5198 2.5198 2.5720 2.5720 4.9639 4.9639 5.4726 5.4726 7.2864 7.2864 7.4959 7.4959 8.3051 8.3051 8.9285 8.9285 10.0374 10.0374 11.0411 11.0411 11.7774 11.7774 11.8931 11.8931 k = 0.3802 0.4936 0.3034 ( 3660 PWs) bands (ev): -18.7589 -18.7589 -5.4180 -5.4180 -3.6852 -3.6852 -3.2698 -3.2698 -1.6464 -1.6464 -0.8540 -0.8540 1.7268 1.7268 1.7892 1.7892 1.8264 1.8264 1.9268 1.9268 2.0561 2.0561 2.2624 2.2624 2.3671 2.3671 2.3805 2.3805 2.5253 2.5253 2.5588 2.5588 4.8421 4.8421 5.4268 5.4268 7.3181 7.3181 7.5281 7.5281 8.2814 8.2814 8.9332 8.9332 10.0671 10.0671 10.9786 10.9786 11.7133 11.7133 12.0198 12.0198 k = 0.3739 0.5082 0.3193 ( 3664 PWs) bands (ev): -18.7568 -18.7568 -5.4239 -5.4239 -3.6918 -3.6918 -3.2713 -3.2713 -1.6323 -1.6323 -0.8392 -0.8392 1.7332 1.7332 1.7963 1.7963 1.8319 1.8319 1.9337 1.9337 2.0640 2.0640 2.2592 2.2592 2.3637 2.3637 2.3789 2.3789 2.5278 2.5278 2.5502 2.5502 4.7245 4.7245 5.3796 5.3796 7.3504 7.3504 7.5585 7.5585 8.2603 8.2603 8.9368 8.9368 10.0888 10.0888 10.9267 10.9267 11.6483 11.6483 12.1538 12.1538 k = 0.3676 0.5229 0.3353 ( 3664 PWs) bands (ev): -18.7547 -18.7547 -5.4300 -5.4300 -3.6989 -3.6989 -3.2714 -3.2714 -1.6174 -1.6174 -0.8255 -0.8255 1.7400 1.7400 1.8038 1.8038 1.8376 1.8376 1.9402 1.9402 2.0721 2.0721 2.2560 2.2560 2.3600 2.3600 2.3755 2.3755 2.5200 2.5200 2.5531 2.5531 4.6120 4.6120 5.3313 5.3313 7.3833 7.3833 7.5865 7.5865 8.2417 8.2417 8.9390 8.9390 10.1009 10.1009 10.8891 10.8891 11.5861 11.5861 12.2846 12.2846 k = 0.3613 0.5376 0.3513 ( 3664 PWs) bands (ev): -18.7526 -18.7526 -5.4364 -5.4364 -3.7065 -3.7065 -3.2703 -3.2703 -1.6017 -1.6017 -0.8131 -0.8131 1.7472 1.7472 1.8118 1.8118 1.8435 1.8435 1.9466 1.9466 2.0805 2.0805 2.2528 2.2528 2.3562 2.3562 2.3708 2.3708 2.5069 2.5069 2.5620 2.5620 4.5050 4.5050 5.2820 5.2820 7.4166 7.4166 7.6115 7.6115 8.2256 8.2256 8.9396 8.9396 10.1024 10.1024 10.8680 10.8680 11.5274 11.5274 12.3111 12.3111 k = 0.3550 0.5523 0.3672 ( 3664 PWs) bands (ev): -18.7505 -18.7505 -5.4429 -5.4429 -3.7143 -3.7143 -3.2680 -3.2680 -1.5852 -1.5852 -0.8023 -0.8023 1.7548 1.7548 1.8203 1.8203 1.8494 1.8494 1.9526 1.9526 2.0893 2.0893 2.2497 2.2497 2.3522 2.3522 2.3648 2.3648 2.4926 2.4926 2.5722 2.5722 4.4044 4.4044 5.2321 5.2321 7.4503 7.4503 7.6327 7.6327 8.2119 8.2119 8.9383 8.9383 10.0939 10.0939 10.8640 10.8640 11.4724 11.4724 12.2825 12.2825 k = 0.3487 0.5669 0.3832 ( 3668 PWs) bands (ev): -18.7485 -18.7485 -5.4496 -5.4496 -3.7222 -3.7222 -3.2648 -3.2648 -1.5680 -1.5680 -0.7932 -0.7932 1.7627 1.7627 1.8291 1.8291 1.8553 1.8553 1.9583 1.9583 2.0984 2.0984 2.2466 2.2466 2.3480 2.3480 2.3580 2.3580 2.4781 2.4781 2.5820 2.5820 4.3109 4.3109 5.1819 5.1819 7.4842 7.4842 7.6496 7.6496 8.2004 8.2004 8.9348 8.9348 10.0776 10.0776 10.8758 10.8758 11.4215 11.4215 12.2567 12.2567 k = 0.3424 0.5816 0.3992 ( 3666 PWs) bands (ev): -18.7465 -18.7465 -5.4562 -5.4562 -3.7301 -3.7301 -3.2608 -3.2608 -1.5500 -1.5500 -0.7860 -0.7860 1.7710 1.7710 1.8383 1.8383 1.8613 1.8613 1.9637 1.9637 2.1079 2.1079 2.2436 2.2436 2.3437 2.3437 2.3505 2.3505 2.4637 2.4637 2.5905 2.5905 4.2252 4.2252 5.1315 5.1315 7.5182 7.5182 7.6615 7.6615 8.1910 8.1910 8.9290 8.9290 10.0568 10.0568 10.9012 10.9012 11.3747 11.3747 12.2359 12.2359 k = 0.3361 0.5963 0.4151 ( 3656 PWs) bands (ev): -18.7446 -18.7446 -5.4629 -5.4629 -3.7378 -3.7378 -3.2562 -3.2562 -1.5313 -1.5313 -0.7808 -0.7808 1.7796 1.7796 1.8478 1.8478 1.8673 1.8673 1.9688 1.9688 2.1178 2.1178 2.2407 2.2407 2.3390 2.3390 2.3429 2.3429 2.4495 2.4495 2.5968 2.5968 4.1483 4.1483 5.0812 5.0812 7.5521 7.5521 7.6678 7.6678 8.1836 8.1836 8.9205 8.9205 10.0351 10.0351 10.9374 10.9374 11.3321 11.3321 12.2206 12.2206 k = 0.3298 0.6109 0.4311 ( 3664 PWs) bands (ev): -18.7428 -18.7428 -5.4695 -5.4695 -3.7453 -3.7453 -3.2511 -3.2511 -1.5118 -1.5118 -0.7778 -0.7778 1.7883 1.7883 1.8575 1.8575 1.8731 1.8731 1.9736 1.9736 2.1280 2.1280 2.2380 2.2380 2.3330 2.3330 2.3362 2.3362 2.4356 2.4356 2.6000 2.6000 4.0809 4.0809 5.0314 5.0314 7.5855 7.5855 7.6686 7.6686 8.1780 8.1780 8.9091 8.9091 10.0154 10.0154 10.9821 10.9821 11.2939 11.2939 12.2108 12.2108 k = 0.3235 0.6256 0.4471 ( 3668 PWs) bands (ev): -18.7411 -18.7411 -5.4760 -5.4760 -3.7525 -3.7525 -3.2457 -3.2457 -1.4915 -1.4915 -0.7771 -0.7771 1.7971 1.7971 1.8671 1.8671 1.8790 1.8790 1.9781 1.9781 2.1386 2.1386 2.2354 2.2354 2.3252 2.3252 2.3314 2.3314 2.4221 2.4221 2.5996 2.5996 4.0239 4.0239 4.9822 4.9822 7.6167 7.6167 7.6649 7.6649 8.1740 8.1740 8.8946 8.8946 10.0002 10.0002 11.0333 11.0333 11.2600 11.2600 12.2067 12.2067 k = 0.3172 0.6403 0.4630 ( 3664 PWs) bands (ev): -18.7394 -18.7394 -5.4823 -5.4823 -3.7592 -3.7592 -3.2401 -3.2401 -1.4705 -1.4705 -0.7789 -0.7789 1.8059 1.8059 1.8761 1.8761 1.8852 1.8852 1.9824 1.9824 2.1496 2.1496 2.2331 2.2331 2.3171 2.3171 2.3271 2.3271 2.4090 2.4090 2.5950 2.5950 3.9778 3.9778 4.9338 4.9338 7.6332 7.6332 7.6691 7.6691 8.1716 8.1716 8.8770 8.8770 9.9911 9.9911 11.0898 11.0898 11.2305 11.2305 12.2083 12.2083 k = 0.3109 0.6549 0.4790 ( 3668 PWs) bands (ev): -18.7379 -18.7379 -5.4882 -5.4882 -3.7655 -3.7655 -3.2345 -3.2345 -1.4488 -1.4488 -0.7833 -0.7833 1.8146 1.8146 1.8834 1.8834 1.8928 1.8928 1.9863 1.9863 2.1610 2.1610 2.2309 2.2309 2.3091 2.3091 2.3230 2.3230 2.3965 2.3965 2.5858 2.5858 3.9430 3.9430 4.8866 4.8866 7.6202 7.6202 7.6960 7.6960 8.1708 8.1708 8.8559 8.8559 9.9892 9.9892 11.1502 11.1502 11.2055 11.2055 12.2154 12.2154 k = 0.3046 0.6696 0.4950 ( 3670 PWs) bands (ev): -18.7365 -18.7365 -5.4938 -5.4938 -3.7712 -3.7712 -3.2291 -3.2291 -1.4263 -1.4263 -0.7904 -0.7904 1.8233 1.8233 1.8884 1.8884 1.9018 1.9018 1.9899 1.9899 2.1726 2.1726 2.2291 2.2291 2.3015 2.3015 2.3194 2.3194 2.3846 2.3846 2.5722 2.5722 3.9197 3.9197 4.8408 4.8408 7.5951 7.5951 7.7284 7.7284 8.1713 8.1713 8.8313 8.8313 9.9952 9.9952 11.1839 11.1839 11.2150 11.2150 12.2282 12.2282 k = 0.2983 0.6843 0.5109 ( 3670 PWs) bands (ev): -18.7352 -18.7352 -5.4990 -5.4990 -3.7763 -3.7763 -3.2238 -3.2238 -1.4032 -1.4032 -0.8002 -0.8002 1.8317 1.8317 1.8918 1.8918 1.9116 1.9116 1.9930 1.9930 2.1843 2.1843 2.2276 2.2276 2.2943 2.2943 2.3163 2.3163 2.3737 2.3737 2.5545 2.5545 3.9075 3.9075 4.7965 4.7965 7.5628 7.5628 7.7618 7.7618 8.1733 8.1733 8.8033 8.8033 10.0090 10.0090 11.1676 11.1676 11.2814 11.2814 12.2464 12.2464 k = 0.2920 0.6990 0.5269 ( 3668 PWs) bands (ev): -18.7341 -18.7341 -5.5037 -5.5037 -3.7809 -3.7809 -3.2188 -3.2188 -1.3794 -1.3794 -0.8128 -0.8128 1.8399 1.8399 1.8940 1.8940 1.9215 1.9215 1.9955 1.9955 2.1956 2.1956 2.2269 2.2269 2.2875 2.2875 2.3139 2.3139 2.3640 2.3640 2.5332 2.5332 3.9059 3.9059 4.7540 4.7540 7.5246 7.5246 7.7954 7.7954 8.1766 8.1766 8.7717 8.7717 10.0306 10.0306 11.1551 11.1551 11.3506 11.3506 12.2701 12.2701 k = 0.2857 0.7136 0.5429 ( 3664 PWs) bands (ev): -18.7331 -18.7331 -5.5079 -5.5079 -3.7848 -3.7848 -3.2143 -3.2143 -1.3550 -1.3550 -0.8283 -0.8283 1.8476 1.8476 1.8949 1.8949 1.9311 1.9311 1.9972 1.9972 2.2058 2.2058 2.2274 2.2274 2.2812 2.2812 2.3120 2.3120 2.3562 2.3562 2.5093 2.5093 3.9140 3.9140 4.7136 4.7136 7.4815 7.4815 7.8291 7.8291 8.1813 8.1813 8.7366 8.7366 10.0595 10.0595 11.1465 11.1465 11.4217 11.4217 12.2992 12.2992 k = 0.2794 0.7283 0.5588 ( 3664 PWs) bands (ev): -18.7322 -18.7322 -5.5114 -5.5114 -3.7881 -3.7881 -3.2102 -3.2102 -1.3300 -1.3300 -0.8467 -0.8467 1.8550 1.8550 1.8948 1.8948 1.9405 1.9405 1.9977 1.9977 2.2135 2.2135 2.2299 2.2299 2.2755 2.2755 2.3099 2.3099 2.3516 2.3516 2.4840 2.4840 3.9310 3.9310 4.6754 4.6754 7.4344 7.4344 7.8629 7.8629 8.1873 8.1873 8.6982 8.6982 10.0951 10.0951 11.1416 11.1416 11.4946 11.4946 12.3333 12.3333 k = 0.2731 0.7430 0.5748 ( 3660 PWs) bands (ev): -18.7315 -18.7315 -5.5143 -5.5143 -3.7907 -3.7907 -3.2066 -3.2066 -1.3044 -1.3044 -0.8680 -0.8680 1.8619 1.8619 1.8935 1.8935 1.9492 1.9492 1.9971 1.9971 2.2180 2.2180 2.2339 2.2339 2.2713 2.2713 2.3065 2.3065 2.3516 2.3516 2.4583 2.4583 3.9557 3.9557 4.6398 4.6398 7.3840 7.3840 7.8966 7.8966 8.1948 8.1948 8.6566 8.6566 10.1369 10.1369 11.1401 11.1401 11.5688 11.5688 12.3725 12.3725 k = 0.2731 0.7430 0.5748 ( 3660 PWs) bands (ev): -18.7315 -18.7315 -5.5143 -5.5143 -3.7907 -3.7907 -3.2066 -3.2066 -1.3044 -1.3044 -0.8680 -0.8680 1.8619 1.8619 1.8935 1.8935 1.9492 1.9492 1.9971 1.9971 2.2180 2.2180 2.2339 2.2339 2.2713 2.2713 2.3065 2.3065 2.3516 2.3516 2.4583 2.4583 3.9557 3.9557 4.6398 4.6398 7.3840 7.3840 7.8966 7.8966 8.1948 8.1948 8.6566 8.6566 10.1369 10.1369 11.1401 11.1401 11.5688 11.5688 12.3725 12.3725 k = 0.2521 0.7388 0.5793 ( 3664 PWs) bands (ev): -18.7314 -18.7314 -5.5150 -5.5150 -3.7914 -3.7914 -3.2057 -3.2057 -1.2969 -1.2969 -0.8749 -0.8749 1.8637 1.8637 1.8929 1.8929 1.9516 1.9516 1.9966 1.9966 2.2189 2.2189 2.2348 2.2348 2.2706 2.2706 2.3052 2.3052 2.3525 2.3525 2.4512 2.4512 3.9653 3.9653 4.6289 4.6289 7.3724 7.3724 7.9065 7.9065 8.1917 8.1917 8.6435 8.6435 10.1534 10.1534 11.1407 11.1407 11.5932 11.5932 12.3738 12.3738 k = 0.2311 0.7347 0.5838 ( 3666 PWs) bands (ev): -18.7312 -18.7312 -5.5157 -5.5157 -3.7919 -3.7919 -3.2048 -3.2048 -1.2888 -1.2888 -0.8826 -0.8826 1.8654 1.8654 1.8923 1.8923 1.9539 1.9539 1.9959 1.9959 2.2194 2.2194 2.2355 2.2355 2.2702 2.2702 2.3037 2.3037 2.3538 2.3538 2.4445 2.4445 3.9780 3.9780 4.6154 4.6154 7.3670 7.3670 7.9171 7.9171 8.1784 8.1784 8.6287 8.6287 10.1769 10.1769 11.1433 11.1433 11.6233 11.6233 12.3583 12.3583 k = 0.2101 0.7306 0.5883 ( 3664 PWs) bands (ev): -18.7311 -18.7311 -5.5163 -5.5163 -3.7924 -3.7924 -3.2038 -3.2038 -1.2804 -1.2804 -0.8911 -0.8911 1.8670 1.8670 1.8917 1.8917 1.9561 1.9561 1.9950 1.9950 2.2196 2.2196 2.2359 2.2359 2.2701 2.2701 2.3021 2.3021 2.3554 2.3554 2.4381 2.4381 3.9935 3.9935 4.5993 4.5993 7.3678 7.3678 7.9283 7.9283 8.1558 8.1558 8.6127 8.6127 10.2055 10.2055 11.1488 11.1488 11.6581 11.6581 12.3346 12.3346 k = 0.1891 0.7264 0.5928 ( 3664 PWs) bands (ev): -18.7309 -18.7309 -5.5168 -5.5168 -3.7929 -3.7929 -3.2029 -3.2029 -1.2717 -1.2717 -0.9002 -0.9002 1.8685 1.8685 1.8910 1.8910 1.9583 1.9583 1.9940 1.9940 2.2195 2.2195 2.2364 2.2364 2.2703 2.2703 2.3003 2.3003 2.3572 2.3572 2.4320 2.4320 4.0116 4.0116 4.5809 4.5809 7.3747 7.3747 7.9398 7.9398 8.1253 8.1253 8.5960 8.5960 10.2371 10.2371 11.1583 11.1583 11.6961 11.6961 12.3086 12.3086 k = 0.1680 0.7223 0.5973 ( 3665 PWs) bands (ev): -18.7308 -18.7308 -5.5173 -5.5173 -3.7933 -3.7933 -3.2020 -3.2020 -1.2629 -1.2629 -0.9096 -0.9096 1.8698 1.8698 1.8903 1.8903 1.9604 1.9604 1.9929 1.9929 2.2190 2.2190 2.2369 2.2369 2.2707 2.2707 2.2985 2.2985 2.3591 2.3591 2.4264 2.4264 4.0319 4.0319 4.5603 4.5603 7.3876 7.3876 7.9514 7.9514 8.0883 8.0883 8.5789 8.5789 10.2695 10.2695 11.1722 11.1722 11.7362 11.7362 12.2831 12.2831 k = 0.1470 0.7182 0.6018 ( 3667 PWs) bands (ev): -18.7307 -18.7307 -5.5177 -5.5177 -3.7936 -3.7936 -3.2012 -3.2012 -1.2541 -1.2541 -0.9190 -0.9190 1.8711 1.8711 1.8896 1.8896 1.9624 1.9624 1.9916 1.9916 2.2181 2.2181 2.2375 2.2375 2.2713 2.2713 2.2966 2.2966 2.3611 2.3611 2.4212 2.4212 4.0540 4.0540 4.5379 4.5379 7.4062 7.4062 7.9626 7.9626 8.0464 8.0464 8.5619 8.5619 10.3007 10.3007 11.1908 11.1908 11.7770 11.7770 12.2593 12.2593 k = 0.1260 0.7140 0.6063 ( 3664 PWs) bands (ev): -18.7306 -18.7306 -5.5181 -5.5181 -3.7939 -3.7939 -3.2005 -3.2005 -1.2455 -1.2455 -0.9283 -0.9283 1.8722 1.8722 1.8889 1.8889 1.9643 1.9643 1.9904 1.9904 2.2172 2.2172 2.2382 2.2382 2.2720 2.2720 2.2948 2.2948 2.3632 2.3632 2.4166 2.4166 4.0774 4.0774 4.5142 4.5142 7.4302 7.4302 7.9712 7.9712 8.0028 8.0028 8.5456 8.5456 10.3292 10.3292 11.2133 11.2133 11.8170 11.8170 12.2382 12.2382 k = 0.1050 0.7099 0.6108 ( 3659 PWs) bands (ev): -18.7306 -18.7306 -5.5184 -5.5184 -3.7942 -3.7942 -3.1998 -3.1998 -1.2375 -1.2375 -0.9370 -0.9370 1.8732 1.8732 1.8883 1.8883 1.9661 1.9661 1.9891 1.9891 2.2161 2.2161 2.2389 2.2389 2.2727 2.2727 2.2931 2.2931 2.3652 2.3652 2.4124 2.4124 4.1014 4.1014 4.4897 4.4897 7.4590 7.4590 7.9467 7.9467 7.9890 7.9890 8.5304 8.5304 10.3538 10.3538 11.2385 11.2385 11.8549 11.8549 12.2199 12.2199 k = 0.0840 0.7058 0.6153 ( 3667 PWs) bands (ev): -18.7305 -18.7305 -5.5186 -5.5186 -3.7944 -3.7944 -3.1993 -3.1993 -1.2303 -1.2303 -0.9449 -0.9449 1.8741 1.8741 1.8877 1.8877 1.9678 1.9678 1.9878 1.9878 2.2151 2.2151 2.2395 2.2395 2.2734 2.2734 2.2915 2.2915 2.3670 2.3670 2.4088 2.4088 4.1253 4.1253 4.4654 4.4654 7.4920 7.4920 7.8982 7.8982 7.9968 7.9968 8.5170 8.5170 10.3739 10.3739 11.2645 11.2645 11.8889 11.8889 12.2047 12.2047 k = 0.0630 0.7016 0.6198 ( 3663 PWs) bands (ev): -18.7305 -18.7305 -5.5188 -5.5188 -3.7946 -3.7946 -3.1988 -3.1988 -1.2242 -1.2242 -0.9516 -0.9516 1.8748 1.8748 1.8872 1.8872 1.9692 1.9692 1.9867 1.9867 2.2142 2.2142 2.2401 2.2401 2.2741 2.2741 2.2901 2.2901 2.3687 2.3687 2.4058 2.4058 4.1479 4.1479 4.4425 4.4425 7.5282 7.5282 7.8486 7.8486 8.0044 8.0044 8.5059 8.5059 10.3894 10.3894 11.2888 11.2888 11.9176 11.9176 12.1928 12.1928 k = 0.0420 0.6975 0.6243 ( 3658 PWs) bands (ev): -18.7304 -18.7304 -5.5190 -5.5190 -3.7947 -3.7947 -3.1985 -3.1985 -1.2195 -1.2195 -0.9567 -0.9567 1.8753 1.8753 1.8868 1.8868 1.9704 1.9704 1.9857 1.9857 2.2135 2.2135 2.2406 2.2406 2.2747 2.2747 2.2890 2.2890 2.3701 2.3701 2.4036 2.4036 4.1672 4.1672 4.4229 4.4229 7.5657 7.5657 7.8011 7.8011 8.0103 8.0103 8.4975 8.4975 10.4002 10.4002 11.3087 11.3087 11.9393 11.9393 12.1842 12.1842 k = 0.0210 0.6934 0.6288 ( 3662 PWs) bands (ev): -18.7304 -18.7304 -5.5190 -5.5190 -3.7947 -3.7947 -3.1983 -3.1983 -1.2166 -1.2166 -0.9599 -0.9599 1.8756 1.8756 1.8866 1.8866 1.9712 1.9712 1.9851 1.9851 2.2131 2.2131 2.2409 2.2409 2.2751 2.2751 2.2883 2.2883 2.3709 2.3709 2.4021 2.4021 4.1807 4.1807 4.4091 4.4091 7.5996 7.5996 7.7611 7.7611 8.0140 8.0140 8.4923 8.4923 10.4066 10.4066 11.3217 11.3217 11.9530 11.9530 12.1791 12.1791 k = 0.0000 0.6893 0.6333 ( 3668 PWs) bands (ev): -18.7304 -18.7304 -5.5191 -5.5191 -3.7948 -3.7948 -3.1983 -3.1983 -1.2156 -1.2156 -0.9610 -0.9610 1.8757 1.8757 1.8865 1.8865 1.9714 1.9714 1.9848 1.9848 2.2130 2.2130 2.2410 2.2410 2.2753 2.2753 2.2880 2.2880 2.3712 2.3712 2.4016 2.4016 4.1857 4.1857 4.4041 4.4041 7.6158 7.6158 7.7428 7.7428 8.0152 8.0152 8.4905 8.4905 10.4087 10.4087 11.3263 11.3263 11.9576 11.9576 12.1774 12.1774 k = 0.0000 0.6893 0.6333 ( 3668 PWs) bands (ev): -18.7304 -18.7304 -5.5191 -5.5191 -3.7948 -3.7948 -3.1983 -3.1983 -1.2156 -1.2156 -0.9610 -0.9610 1.8757 1.8757 1.8865 1.8865 1.9714 1.9714 1.9848 1.9848 2.2130 2.2130 2.2410 2.2410 2.2753 2.2753 2.2880 2.2880 2.3712 2.3712 2.4016 2.4016 4.1857 4.1857 4.4041 4.4041 7.6158 7.6158 7.7428 7.7428 8.0152 8.0152 8.4905 8.4905 10.4087 10.4087 11.3263 11.3263 11.9576 11.9576 12.1774 12.1774 k = 0.0063 0.6747 0.6491 ( 3664 PWs) bands (ev): -18.7303 -18.7303 -5.5191 -5.5191 -3.7945 -3.7945 -3.1990 -3.1990 -1.2149 -1.2149 -0.9608 -0.9608 1.8740 1.8740 1.8878 1.8878 1.9686 1.9686 1.9873 1.9873 2.2128 2.2128 2.2405 2.2405 2.2747 2.2747 2.2887 2.2887 2.3721 2.3721 2.4022 2.4022 4.1870 4.1870 4.4039 4.4039 7.6118 7.6118 7.7436 7.7436 8.0118 8.0118 8.4778 8.4778 10.4158 10.4158 11.3370 11.3370 11.9497 11.9497 12.1872 12.1872 k = 0.0125 0.6602 0.6649 ( 3660 PWs) bands (ev): -18.7301 -18.7301 -5.5191 -5.5191 -3.7938 -3.7938 -3.2012 -3.2012 -1.2127 -1.2127 -0.9604 -0.9604 1.8702 1.8702 1.8902 1.8902 1.9630 1.9630 1.9921 1.9921 2.2124 2.2124 2.2391 2.2391 2.2736 2.2736 2.2905 2.2905 2.3745 2.3745 2.4040 2.4040 4.1909 4.1909 4.4034 4.4034 7.5998 7.5998 7.7458 7.7458 8.0016 8.0016 8.4405 8.4405 10.4364 10.4364 11.3692 11.3692 11.9305 11.9305 12.2113 12.2113 k = 0.0187 0.6456 0.6808 ( 3662 PWs) bands (ev): -18.7297 -18.7297 -5.5191 -5.5191 -3.7927 -3.7927 -3.2049 -3.2049 -1.2092 -1.2092 -0.9596 -0.9596 1.8654 1.8654 1.8923 1.8923 1.9569 1.9569 1.9971 1.9971 2.2117 2.2117 2.2369 2.2369 2.2725 2.2725 2.2928 2.2928 2.3783 2.3783 2.4070 2.4070 4.1975 4.1975 4.4025 4.4025 7.5803 7.5803 7.7493 7.7493 7.9845 7.9845 8.3814 8.3814 10.4682 10.4682 11.4223 11.4223 11.9074 11.9074 12.2391 12.2391 k = 0.0250 0.6311 0.6966 ( 3664 PWs) bands (ev): -18.7292 -18.7292 -5.5191 -5.5191 -3.7911 -3.7911 -3.2100 -3.2100 -1.2042 -1.2042 -0.9585 -0.9585 1.8602 1.8602 1.8935 1.8935 1.9511 1.9511 2.0017 2.0017 2.2106 2.2106 2.2339 2.2339 2.2718 2.2718 2.2954 2.2954 2.3833 2.3833 2.4109 2.4109 4.2066 4.2066 4.4012 4.4012 7.5539 7.5539 7.7538 7.7538 7.9604 7.9604 8.3041 8.3041 10.5086 10.5086 11.4954 11.4954 11.8850 11.8850 12.2618 12.2618 k = 0.0312 0.6165 0.7124 ( 3666 PWs) bands (ev): -18.7285 -18.7285 -5.5191 -5.5191 -3.7891 -3.7891 -3.2165 -3.2165 -1.1979 -1.1979 -0.9571 -0.9571 1.8545 1.8545 1.8932 1.8932 1.9464 1.9464 2.0058 2.0058 2.2093 2.2093 2.2304 2.2304 2.2720 2.2720 2.2983 2.2983 2.3892 2.3892 2.4157 2.4157 4.2182 4.2182 4.3997 4.3997 7.5212 7.5212 7.7590 7.7590 7.9294 7.9294 8.2126 8.2126 10.5553 10.5553 11.5869 11.5869 11.8653 11.8653 12.2735 12.2735 k = 0.0375 0.6020 0.7283 ( 3670 PWs) bands (ev): -18.7277 -18.7277 -5.5192 -5.5192 -3.7867 -3.7867 -3.2242 -3.2242 -1.1901 -1.1901 -0.9554 -0.9554 1.8486 1.8486 1.8907 1.8907 1.9433 1.9433 2.0092 2.0092 2.2076 2.2076 2.2266 2.2266 2.2729 2.2729 2.3013 2.3013 2.3957 2.3957 2.4211 2.4211 4.2322 4.2322 4.3978 4.3978 7.4832 7.4832 7.7638 7.7638 7.8915 7.8915 8.1109 8.1109 10.6067 10.6067 11.6949 11.6949 11.8484 11.8484 12.2725 12.2725 k = 0.0437 0.5874 0.7441 ( 3666 PWs) bands (ev): -18.7268 -18.7268 -5.5193 -5.5193 -3.7839 -3.7839 -3.2331 -3.2331 -1.1811 -1.1811 -0.9535 -0.9535 1.8423 1.8423 1.8860 1.8860 1.9421 1.9421 2.0121 2.0121 2.2057 2.2057 2.2228 2.2228 2.2747 2.2747 2.3046 2.3046 2.4028 2.4028 2.4272 2.4272 4.2486 4.2486 4.3956 4.3956 7.4406 7.4406 7.7658 7.7658 7.8470 7.8470 8.0044 8.0044 10.6616 10.6616 11.8141 11.8141 11.8360 11.8360 12.2613 12.2613 k = 0.0500 0.5729 0.7599 ( 3662 PWs) bands (ev): -18.7257 -18.7257 -5.5194 -5.5194 -3.7808 -3.7808 -3.2431 -3.2431 -1.1707 -1.1707 -0.9514 -0.9514 1.8358 1.8358 1.8794 1.8794 1.9426 1.9426 2.0144 2.0144 2.2037 2.2037 2.2190 2.2190 2.2772 2.2772 2.3082 2.3082 2.4100 2.4100 2.4337 2.4337 4.2673 4.2673 4.3933 4.3933 7.3943 7.3943 7.7558 7.7558 7.7961 7.7961 7.9044 7.9044 10.7199 10.7199 11.8157 11.8157 11.9523 11.9523 12.2457 12.2457 k = 0.0563 0.5583 0.7758 ( 3658 PWs) bands (ev): -18.7245 -18.7245 -5.5196 -5.5196 -3.7774 -3.7774 -3.2540 -3.2540 -1.1591 -1.1591 -0.9490 -0.9490 1.8290 1.8290 1.8713 1.8713 1.9443 1.9443 2.0162 2.0162 2.2016 2.2016 2.2155 2.2155 2.2803 2.2803 2.3120 2.3120 2.4174 2.4174 2.4405 2.4405 4.2882 4.2882 4.3907 4.3907 7.3450 7.3450 7.7020 7.7020 7.7378 7.7378 7.8459 7.8459 10.7813 10.7813 11.7968 11.7968 12.0938 12.0938 12.2331 12.2331 k = 0.0625 0.5438 0.7916 ( 3658 PWs) bands (ev): -18.7231 -18.7231 -5.5199 -5.5199 -3.7736 -3.7736 -3.2656 -3.2656 -1.1463 -1.1463 -0.9464 -0.9464 1.8220 1.8220 1.8621 1.8621 1.9467 1.9467 2.0175 2.0175 2.1995 2.1995 2.2122 2.2122 2.2841 2.2841 2.3161 2.3161 2.4248 2.4248 2.4474 2.4474 4.3110 4.3110 4.3881 4.3881 7.2934 7.2934 7.5984 7.5984 7.6745 7.6745 7.8342 7.8342 10.8460 10.8460 11.7723 11.7723 12.2063 12.2063 12.2618 12.2618 k = 0.0688 0.5293 0.8074 ( 3660 PWs) bands (ev): -18.7217 -18.7217 -5.5203 -5.5203 -3.7697 -3.7697 -3.2780 -3.2780 -1.1324 -1.1324 -0.9436 -0.9436 1.8147 1.8147 1.8523 1.8523 1.9498 1.9498 2.0184 2.0184 2.1975 2.1975 2.2092 2.2092 2.2883 2.2883 2.3205 2.3205 2.4322 2.4322 2.4543 2.4543 4.3355 4.3355 4.3855 4.3855 7.2402 7.2402 7.4791 7.4791 7.6067 7.6067 7.8362 7.8362 10.9141 10.9141 11.7413 11.7413 12.2180 12.2180 12.3885 12.3885 k = 0.0750 0.5147 0.8233 ( 3662 PWs) bands (ev): -18.7202 -18.7202 -5.5207 -5.5207 -3.7656 -3.7656 -3.2908 -3.2908 -1.1173 -1.1173 -0.9407 -0.9407 1.8071 1.8071 1.8420 1.8420 1.9532 1.9532 2.0191 2.0191 2.1956 2.1956 2.2065 2.2065 2.2930 2.2930 2.3251 2.3251 2.4393 2.4393 2.4612 2.4612 4.3607 4.3607 4.3840 4.3840 7.1858 7.1858 7.3561 7.3561 7.5346 7.5346 7.8413 7.8413 10.9856 10.9856 11.7044 11.7044 12.2300 12.2300 12.3587 12.3587 k = 0.0813 0.5002 0.8391 ( 3666 PWs) bands (ev): -18.7185 -18.7185 -5.5213 -5.5213 -3.7614 -3.7614 -3.3040 -3.3040 -1.1012 -1.1012 -0.9376 -0.9376 1.7993 1.7993 1.8314 1.8314 1.9568 1.9568 2.0197 2.0197 2.1939 2.1939 2.2042 2.2042 2.2981 2.2981 2.3299 2.3299 2.4463 2.4463 2.4680 2.4680 4.3754 4.3754 4.3946 4.3946 7.1308 7.1308 7.2327 7.2327 7.4587 7.4587 7.8467 7.8467 11.0605 11.0605 11.6631 11.6631 12.2349 12.2349 12.2574 12.2574 k = 0.0875 0.4856 0.8549 ( 3674 PWs) bands (ev): -18.7168 -18.7168 -5.5220 -5.5220 -3.7572 -3.7572 -3.3173 -3.3173 -1.0842 -1.0842 -0.9345 -0.9345 1.7913 1.7913 1.8206 1.8206 1.9607 1.9607 2.0202 2.0202 2.1923 2.1923 2.2022 2.2022 2.3034 2.3034 2.3349 2.3349 2.4529 2.4529 2.4745 2.4745 4.3747 4.3747 4.4219 4.4219 7.0750 7.0750 7.1110 7.1110 7.3797 7.3797 7.8510 7.8510 11.1385 11.1385 11.6193 11.6193 12.1221 12.1221 12.2792 12.2792 k = 0.0938 0.4711 0.8707 ( 3674 PWs) bands (ev): -18.7151 -18.7151 -5.5229 -5.5229 -3.7530 -3.7530 -3.3306 -3.3306 -1.0663 -1.0663 -0.9313 -0.9313 1.7832 1.7832 1.8098 1.8098 1.9648 1.9648 2.0208 2.0208 2.1910 2.1910 2.2004 2.2004 2.3090 2.3090 2.3401 2.3401 2.4592 2.4592 2.4807 2.4807 4.3725 4.3725 4.4519 4.4519 6.9885 6.9885 7.0223 7.0223 7.2983 7.2983 7.8536 7.8536 11.2193 11.2193 11.5750 11.5750 12.0086 12.0086 12.3112 12.3112 k = 0.1000 0.4565 0.8866 ( 3674 PWs) bands (ev): -18.7132 -18.7132 -5.5239 -5.5239 -3.7490 -3.7490 -3.3438 -3.3438 -1.0476 -1.0476 -0.9281 -0.9281 1.7749 1.7749 1.7989 1.7989 1.9691 1.9691 2.0216 2.0216 2.1899 2.1899 2.1990 2.1990 2.3148 2.3148 2.3454 2.3454 2.4652 2.4652 2.4867 2.4867 4.3703 4.3703 4.4829 4.4829 6.8723 6.8723 6.9668 6.9668 7.2153 7.2153 7.8539 7.8539 11.3021 11.3021 11.5318 11.5318 11.9007 11.9007 12.3463 12.3463 k = 0.1062 0.4420 0.9024 ( 3680 PWs) bands (ev): -18.7113 -18.7113 -5.5250 -5.5250 -3.7451 -3.7451 -3.3566 -3.3566 -1.0282 -1.0282 -0.9249 -0.9249 1.7665 1.7665 1.7881 1.7881 1.9736 1.9736 2.0226 2.0226 2.1889 2.1889 2.1977 2.1977 2.3207 2.3207 2.3509 2.3509 2.4707 2.4707 2.4923 2.4923 4.3685 4.3685 4.5142 4.5142 6.7594 6.7594 6.9122 6.9122 7.1315 7.1315 7.8513 7.8513 11.3841 11.3841 11.4930 11.4930 11.7993 11.7993 12.3827 12.3827 k = 0.1125 0.4274 0.9182 ( 3678 PWs) bands (ev): -18.7094 -18.7094 -5.5263 -5.5263 -3.7415 -3.7415 -3.3689 -3.3689 -1.0083 -1.0083 -0.9216 -0.9216 1.7580 1.7580 1.7773 1.7773 1.9782 1.9782 2.0240 2.0240 2.1881 2.1881 2.1967 2.1967 2.3267 2.3267 2.3565 2.3565 2.4758 2.4758 2.4975 2.4975 4.3671 4.3671 4.5455 4.5455 6.6512 6.6512 6.8578 6.8578 7.0478 7.0478 7.8454 7.8454 11.4305 11.4305 11.4934 11.4934 11.7052 11.7052 12.4186 12.4186 k = 0.1187 0.4129 0.9341 ( 3678 PWs) bands (ev): -18.7074 -18.7074 -5.5278 -5.5278 -3.7383 -3.7383 -3.3805 -3.3805 -0.9878 -0.9878 -0.9185 -0.9185 1.7495 1.7495 1.7667 1.7667 1.9831 1.9831 2.0258 2.0258 2.1875 2.1875 2.1958 2.1958 2.3327 2.3327 2.3621 2.3621 2.4803 2.4803 2.5024 2.5024 4.3663 4.3663 4.5760 4.5760 6.5484 6.5484 6.8029 6.8029 6.9656 6.9656 7.8356 7.8356 11.4039 11.4039 11.5691 11.5691 11.6197 11.6197 12.4520 12.4520 k = 0.1250 0.3983 0.9499 ( 3680 PWs) bands (ev): -18.7055 -18.7055 -5.5294 -5.5294 -3.7355 -3.7355 -3.3912 -3.3912 -0.9670 -0.9670 -0.9154 -0.9154 1.7410 1.7410 1.7562 1.7562 1.9881 1.9881 2.0280 2.0280 2.1869 2.1869 2.1951 2.1951 2.3388 2.3388 2.3678 2.3678 2.4843 2.4843 2.5068 2.5068 4.3661 4.3661 4.6053 4.6053 6.4521 6.4521 6.7462 6.7462 6.8869 6.8869 7.8218 7.8218 11.3719 11.3719 11.5389 11.5389 11.6557 11.6557 12.4812 12.4812 k = 0.1313 0.3838 0.9657 ( 3680 PWs) bands (ev): -18.7035 -18.7035 -5.5311 -5.5311 -3.7333 -3.7333 -3.4011 -3.4011 -0.9459 -0.9459 -0.9124 -0.9124 1.7325 1.7325 1.7460 1.7460 1.9933 1.9933 2.0307 2.0307 2.1864 2.1864 2.1945 2.1945 2.3448 2.3448 2.3736 2.3736 2.4877 2.4877 2.5109 2.5109 4.3668 4.3668 4.6325 4.6325 6.3631 6.3631 6.6855 6.6855 6.8142 6.8142 7.8034 7.8034 11.3426 11.3426 11.4690 11.4690 11.7386 11.7386 12.5043 12.5043 k = 0.1375 0.3692 0.9816 ( 3682 PWs) bands (ev): -18.7016 -18.7016 -5.5331 -5.5331 -3.7316 -3.7316 -3.4098 -3.4098 -0.9248 -0.9248 -0.9094 -0.9094 1.7242 1.7242 1.7360 1.7360 1.9988 1.9988 2.0338 2.0338 2.1860 2.1860 2.1940 2.1940 2.3507 2.3507 2.3793 2.3793 2.4904 2.4904 2.5146 2.5146 4.3683 4.3683 4.6568 4.6568 6.2824 6.2824 6.6189 6.6189 6.7501 6.7501 7.7804 7.7804 11.3168 11.3168 11.4075 11.4075 11.8178 11.8178 12.5194 12.5194 k = 0.1437 0.3547 0.9974 ( 3686 PWs) bands (ev): -18.6996 -18.6996 -5.5351 -5.5351 -3.7306 -3.7306 -3.4175 -3.4175 -0.9079 -0.9079 -0.9023 -0.9023 1.7159 1.7159 1.7263 1.7263 2.0045 2.0045 2.0374 2.0374 2.1855 2.1855 2.1935 2.1935 2.3565 2.3565 2.3851 2.3851 2.4926 2.4926 2.5180 2.5180 4.3708 4.3708 4.6774 4.6774 6.2112 6.2112 6.5466 6.5466 6.6950 6.6950 7.7526 7.7526 11.2949 11.2949 11.3550 11.3550 11.8908 11.8908 12.5248 12.5248 k = 0.1500 0.3402 1.0132 ( 3688 PWs) bands (ev): -18.6977 -18.6977 -5.5372 -5.5372 -3.7302 -3.7302 -3.4240 -3.4240 -0.9047 -0.9047 -0.8819 -0.8819 1.7079 1.7079 1.7170 1.7170 2.0104 2.0104 2.0413 2.0413 2.1851 2.1851 2.1930 2.1930 2.3622 2.3622 2.3908 2.3908 2.4942 2.4942 2.5209 2.5209 4.3744 4.3744 4.6933 4.6933 6.1505 6.1505 6.4704 6.4704 6.6473 6.6473 7.7200 7.7200 11.2765 11.2765 11.3121 11.3121 11.9554 11.9554 12.5194 12.5194 k = 0.1562 0.3256 1.0291 ( 3684 PWs) bands (ev): -18.6959 -18.6959 -5.5394 -5.5394 -3.7305 -3.7305 -3.4293 -3.4293 -0.9022 -0.9022 -0.8612 -0.8612 1.7002 1.7002 1.7080 1.7080 2.0166 2.0166 2.0458 2.0458 2.1846 2.1846 2.1925 2.1925 2.3679 2.3679 2.3964 2.3964 2.4951 2.4951 2.5235 2.5235 4.3791 4.3791 4.7038 4.7038 6.1012 6.1012 6.3928 6.3928 6.6051 6.6051 7.6826 7.6826 11.2595 11.2595 11.2809 11.2809 12.0093 12.0093 12.5027 12.5027 k = 0.1625 0.3111 1.0449 ( 3688 PWs) bands (ev): -18.6941 -18.6941 -5.5417 -5.5417 -3.7313 -3.7313 -3.4335 -3.4335 -0.9000 -0.9000 -0.8407 -0.8407 1.6927 1.6927 1.6994 1.6994 2.0230 2.0230 2.0505 2.0505 2.1840 2.1840 2.1920 2.1920 2.3734 2.3734 2.4019 2.4019 2.4955 2.4955 2.5257 2.5257 4.3849 4.3849 4.7082 4.7082 6.0639 6.0639 6.3154 6.3154 6.5672 6.5672 7.6406 7.6406 11.2405 11.2405 11.2651 11.2651 12.0506 12.0506 12.4749 12.4749 k = 0.1688 0.2965 1.0607 ( 3682 PWs) bands (ev): -18.6923 -18.6923 -5.5440 -5.5440 -3.7327 -3.7327 -3.4367 -3.4367 -0.8980 -0.8980 -0.8209 -0.8209 1.6856 1.6856 1.6913 1.6913 2.0296 2.0296 2.0555 2.0555 2.1834 2.1834 2.1914 2.1914 2.3787 2.3787 2.4073 2.4073 2.4953 2.4953 2.5276 2.5276 4.3918 4.3918 4.7062 4.7062 6.0391 6.0391 6.2393 6.2393 6.5328 6.5328 7.5943 7.5943 11.2242 11.2242 11.2595 11.2595 12.0779 12.0779 12.4371 12.4371 k = 0.1750 0.2820 1.0766 ( 3682 PWs) bands (ev): -18.6907 -18.6907 -5.5463 -5.5463 -3.7345 -3.7345 -3.4389 -3.4389 -0.8962 -0.8962 -0.8017 -0.8017 1.6788 1.6788 1.6836 1.6836 2.0364 2.0364 2.0608 2.0608 2.1826 2.1826 2.1907 2.1907 2.3840 2.3840 2.4125 2.4125 2.4947 2.4947 2.5291 2.5291 4.3998 4.3998 4.6982 4.6982 6.0264 6.0264 6.1656 6.1656 6.5015 6.5015 7.5441 7.5441 11.2146 11.2146 11.2600 11.2600 12.0909 12.0909 12.3906 12.3906 k = 0.1812 0.2674 1.0924 ( 3686 PWs) bands (ev): -18.6891 -18.6891 -5.5486 -5.5486 -3.7366 -3.7366 -3.4402 -3.4402 -0.8946 -0.8946 -0.7834 -0.7834 1.6724 1.6724 1.6763 1.6763 2.0433 2.0433 2.0662 2.0662 2.1817 2.1817 2.1899 2.1899 2.3891 2.3891 2.4176 2.4176 2.4935 2.4935 2.5302 2.5302 4.4088 4.4088 4.6847 4.6847 6.0248 6.0248 6.0952 6.0952 6.4731 6.4731 7.4904 7.4904 11.2123 11.2123 11.2655 11.2655 12.0898 12.0898 12.3372 12.3372 k = 0.1875 0.2529 1.1082 ( 3684 PWs) bands (ev): -18.6877 -18.6877 -5.5509 -5.5509 -3.7390 -3.7390 -3.4409 -3.4409 -0.8932 -0.8932 -0.7661 -0.7661 1.6664 1.6664 1.6697 1.6697 2.0503 2.0503 2.0717 2.0717 2.1806 2.1806 2.1890 2.1890 2.3941 2.3941 2.4224 2.4224 2.4920 2.4920 2.5309 2.5309 4.4187 4.4187 4.6667 4.6667 6.0190 6.0190 6.0431 6.0431 6.4474 6.4474 7.4339 7.4339 11.2172 11.2172 11.2758 11.2758 12.0759 12.0759 12.2786 12.2786 k = 0.1938 0.2383 1.1241 ( 3686 PWs) bands (ev): -18.6863 -18.6863 -5.5530 -5.5530 -3.7415 -3.7415 -3.4410 -3.4410 -0.8919 -0.8919 -0.7499 -0.7499 1.6609 1.6609 1.6636 1.6636 2.0573 2.0573 2.0773 2.0773 2.1794 2.1794 2.1880 2.1880 2.3990 2.3990 2.4269 2.4269 2.4902 2.4902 2.5314 2.5314 4.4293 4.4293 4.6456 4.6456 5.9605 5.9605 6.0568 6.0568 6.4244 6.4244 7.3753 7.3753 11.2288 11.2288 11.2907 11.2907 12.0509 12.0509 12.2165 12.2165 k = 0.2000 0.2238 1.1399 ( 3690 PWs) bands (ev): -18.6851 -18.6851 -5.5551 -5.5551 -3.7439 -3.7439 -3.4407 -3.4407 -0.8908 -0.8908 -0.7350 -0.7350 1.6559 1.6559 1.6580 1.6580 2.0642 2.0642 2.0827 2.0827 2.1780 2.1780 2.1868 2.1868 2.4037 2.4037 2.4310 2.4310 2.4882 2.4882 2.5315 2.5315 4.4404 4.4404 4.6226 4.6226 5.9015 5.9015 6.0830 6.0830 6.4040 6.4040 7.3152 7.3152 11.2466 11.2466 11.3101 11.3101 12.0168 12.0168 12.1522 12.1522 k = 0.2062 0.2092 1.1557 ( 3704 PWs) bands (ev): -18.6840 -18.6840 -5.5569 -5.5569 -3.7464 -3.7464 -3.4401 -3.4401 -0.8899 -0.8899 -0.7215 -0.7215 1.6514 1.6514 1.6530 1.6530 2.0709 2.0709 2.0880 2.0880 2.1764 2.1764 2.1854 2.1854 2.4083 2.4083 2.4346 2.4346 2.4860 2.4860 2.5313 2.5313 4.4516 4.4516 4.5992 4.5992 5.8472 5.8472 6.1154 6.1154 6.3863 6.3863 7.2547 7.2547 11.2701 11.2701 11.3337 11.3337 11.9757 11.9757 12.0869 12.0869 k = 0.2125 0.1947 1.1716 ( 3710 PWs) bands (ev): -18.6830 -18.6830 -5.5586 -5.5586 -3.7486 -3.7486 -3.4394 -3.4394 -0.8891 -0.8891 -0.7096 -0.7096 1.6474 1.6474 1.6487 1.6487 2.0774 2.0774 2.0930 2.0930 2.1747 2.1747 2.1840 2.1840 2.4127 2.4127 2.4378 2.4378 2.4838 2.4838 2.5309 2.5309 4.4626 4.4626 4.5765 4.5765 5.7982 5.7982 6.1520 6.1520 6.3712 6.3712 7.1949 7.1949 11.2985 11.2985 11.3615 11.3615 11.9296 11.9296 12.0218 12.0218 k = 0.2188 0.1801 1.1874 ( 3708 PWs) bands (ev): -18.6822 -18.6822 -5.5601 -5.5601 -3.7507 -3.7507 -3.4386 -3.4386 -0.8885 -0.8885 -0.6993 -0.6993 1.6440 1.6440 1.6451 1.6451 2.0833 2.0833 2.0976 2.0976 2.1730 2.1730 2.1826 2.1826 2.4170 2.4170 2.4403 2.4403 2.4817 2.4817 2.5304 2.5304 4.4730 4.4730 4.5557 4.5557 5.7554 5.7554 6.1904 6.1904 6.3589 6.3589 7.1372 7.1372 11.3311 11.3311 11.3930 11.3930 11.8802 11.8802 11.9577 11.9577 k = 0.2250 0.1656 1.2032 ( 3710 PWs) bands (ev): -18.6815 -18.6815 -5.5613 -5.5613 -3.7524 -3.7524 -3.4378 -3.4378 -0.8880 -0.8880 -0.6907 -0.6907 1.6412 1.6412 1.6421 1.6421 2.0887 2.0887 2.1016 2.1016 2.1714 2.1714 2.1812 2.1812 2.4210 2.4210 2.4421 2.4421 2.4798 2.4798 2.5298 2.5298 4.4823 4.4823 4.5375 4.5375 5.7193 5.7193 6.2280 6.2280 6.3497 6.3497 7.0834 7.0834 11.3668 11.3668 11.4279 11.4279 11.8296 11.8296 11.8958 11.8958 k = 0.2313 0.1511 1.2190 ( 3712 PWs) bands (ev): -18.6810 -18.6810 -5.5623 -5.5623 -3.7538 -3.7538 -3.4371 -3.4371 -0.8876 -0.8876 -0.6839 -0.6839 1.6389 1.6389 1.6398 1.6398 2.0932 2.0932 2.1049 2.1049 2.1698 2.1698 2.1799 2.1799 2.4247 2.4247 2.4430 2.4430 2.4783 2.4783 2.5292 2.5292 4.4900 4.4900 4.5229 4.5229 5.6905 5.6905 6.2613 6.2613 6.3444 6.3444 7.0360 7.0360 11.4041 11.4041 11.4652 11.4652 11.7797 11.7797 11.8375 11.8375 k = 0.2375 0.1365 1.2349 ( 3718 PWs) bands (ev): -18.6806 -18.6806 -5.5631 -5.5631 -3.7548 -3.7548 -3.4366 -3.4366 -0.8874 -0.8874 -0.6790 -0.6790 1.6373 1.6373 1.6381 1.6381 2.0967 2.0967 2.1074 2.1074 2.1686 2.1686 2.1788 2.1788 2.4278 2.4278 2.4433 2.4433 2.4772 2.4772 2.5287 2.5287 4.4953 4.4953 4.5126 4.5126 5.6695 5.6695 6.2856 6.2856 6.3445 6.3445 6.9980 6.9980 11.4401 11.4401 11.5028 11.5028 11.7337 11.7337 11.7854 11.7854 k = 0.2437 0.1220 1.2507 ( 3722 PWs) bands (ev): -18.6804 -18.6804 -5.5635 -5.5635 -3.7554 -3.7554 -3.4362 -3.4362 -0.8872 -0.8872 -0.6761 -0.6761 1.6363 1.6363 1.6372 1.6372 2.0990 2.0990 2.1089 2.1089 2.1678 2.1678 2.1781 2.1781 2.4300 2.4300 2.4430 2.4430 2.4766 2.4766 2.5284 2.5284 4.4973 4.4973 4.5076 4.5076 5.6567 5.6567 6.2977 6.2977 6.3491 6.3491 6.9732 6.9732 11.4691 11.4691 11.5357 11.5357 11.6970 11.6970 11.7453 11.7453 k = 0.2500 0.1074 1.2665 ( 3724 PWs) bands (ev): -18.6803 -18.6803 -5.5636 -5.5636 -3.7556 -3.7556 -3.4361 -3.4361 -0.8872 -0.8872 -0.6751 -0.6751 1.6359 1.6359 1.6368 1.6368 2.0997 2.0997 2.1094 2.1094 2.1675 2.1675 2.1779 2.1779 2.4309 2.4309 2.4428 2.4428 2.4763 2.4763 2.5283 2.5283 4.4972 4.4972 4.5067 4.5067 5.6524 5.6524 6.3008 6.3008 6.3520 6.3520 6.9644 6.9644 11.4810 11.4810 11.5506 11.5506 11.6813 11.6813 11.7291 11.7291 k = 0.2500 0.1074 1.2665 ( 3724 PWs) bands (ev): -18.6803 -18.6803 -5.5636 -5.5636 -3.7556 -3.7556 -3.4361 -3.4361 -0.8872 -0.8872 -0.6751 -0.6751 1.6359 1.6359 1.6368 1.6368 2.0997 2.0997 2.1094 2.1094 2.1675 2.1675 2.1779 2.1779 2.4309 2.4309 2.4428 2.4428 2.4763 2.4763 2.5283 2.5283 4.4972 4.4972 4.5067 4.5067 5.6524 5.6524 6.3008 6.3008 6.3520 6.3520 6.9644 6.9644 11.4810 11.4810 11.5506 11.5506 11.6813 11.6813 11.7291 11.7291 k = 0.2692 0.1157 1.2576 ( 3721 PWs) bands (ev): -18.6803 -18.6803 -5.5636 -5.5636 -3.7556 -3.7556 -3.4361 -3.4361 -0.8872 -0.8872 -0.6753 -0.6753 1.6350 1.6350 1.6379 1.6379 2.0988 2.0988 2.1101 2.1101 2.1675 2.1675 2.1780 2.1780 2.4305 2.4305 2.4430 2.4430 2.4761 2.4761 2.5288 2.5288 4.4866 4.4866 4.5181 4.5181 5.6521 5.6521 6.2764 6.2764 6.3753 6.3753 6.9675 6.9675 11.3916 11.3916 11.6198 11.6198 11.6548 11.6548 11.7837 11.7837 k = 0.2885 0.1239 1.2486 ( 3713 PWs) bands (ev): -18.6803 -18.6803 -5.5635 -5.5635 -3.7555 -3.7555 -3.4362 -3.4362 -0.8871 -0.8871 -0.6758 -0.6758 1.6337 1.6337 1.6395 1.6395 2.0967 2.0967 2.1116 2.1116 2.1676 2.1676 2.1782 2.1782 2.4295 2.4295 2.4434 2.4434 2.4755 2.4755 2.5301 2.5301 4.4736 4.4736 4.5339 4.5339 5.6512 5.6512 6.2376 6.2376 6.4104 6.4104 6.9766 6.9766 11.2763 11.2763 11.5730 11.5730 11.7615 11.7615 11.8626 11.8626 k = 0.3077 0.1322 1.2396 ( 3705 PWs) bands (ev): -18.6804 -18.6804 -5.5634 -5.5634 -3.7553 -3.7553 -3.4363 -3.4363 -0.8870 -0.8870 -0.6769 -0.6769 1.6325 1.6325 1.6413 1.6413 2.0939 2.0939 2.1134 2.1134 2.1676 2.1676 2.1787 2.1787 2.4281 2.4281 2.4438 2.4438 2.4746 2.4746 2.5320 2.5320 4.4621 4.4621 4.5504 4.5504 5.6493 5.6493 6.1982 6.1982 6.4440 6.4440 6.9907 6.9907 11.1658 11.1658 11.5203 11.5203 11.8703 11.8703 11.9567 11.9567 k = 0.3269 0.1405 1.2306 ( 3701 PWs) bands (ev): -18.6805 -18.6805 -5.5633 -5.5633 -3.7551 -3.7551 -3.4364 -3.4364 -0.8867 -0.8867 -0.6784 -0.6784 1.6312 1.6312 1.6432 1.6432 2.0909 2.0909 2.1151 2.1151 2.1677 2.1677 2.1792 2.1792 2.4264 2.4264 2.4442 2.4442 2.4737 2.4737 2.5341 2.5341 4.4526 4.4526 4.5672 4.5672 5.6463 5.6463 6.1602 6.1602 6.4750 6.4750 7.0081 7.0081 11.0644 11.0644 11.4715 11.4715 11.9606 11.9606 12.0728 12.0728 k = 0.3462 0.1487 1.2216 ( 3697 PWs) bands (ev): -18.6806 -18.6806 -5.5630 -5.5630 -3.7548 -3.7548 -3.4366 -3.4366 -0.8862 -0.8862 -0.6806 -0.6806 1.6301 1.6301 1.6453 1.6453 2.0878 2.0878 2.1164 2.1164 2.1678 2.1678 2.1799 2.1799 2.4246 2.4246 2.4444 2.4444 2.4730 2.4730 2.5362 2.5362 4.4456 4.4456 4.5838 4.5838 5.6424 5.6424 6.1246 6.1246 6.5033 6.5033 7.0269 7.0269 10.9743 10.9743 11.4269 11.4269 12.0373 12.0373 12.2030 12.2030 k = 0.3654 0.1570 1.2126 ( 3695 PWs) bands (ev): -18.6807 -18.6807 -5.5628 -5.5628 -3.7544 -3.7544 -3.4368 -3.4368 -0.8855 -0.8855 -0.6834 -0.6834 1.6291 1.6291 1.6475 1.6475 2.0847 2.0847 2.1174 2.1174 2.1680 2.1680 2.1807 2.1807 2.4228 2.4228 2.4445 2.4445 2.4724 2.4724 2.5381 2.5381 4.4412 4.4412 4.6001 4.6001 5.6376 5.6376 6.0921 6.0921 6.5297 6.5297 7.0449 7.0449 10.8970 10.8970 11.3870 11.3870 12.1064 12.1064 12.3388 12.3388 k = 0.3846 0.1653 1.2036 ( 3691 PWs) bands (ev): -18.6809 -18.6809 -5.5625 -5.5625 -3.7539 -3.7539 -3.4371 -3.4371 -0.8846 -0.8846 -0.6869 -0.6869 1.6282 1.6282 1.6498 1.6498 2.0818 2.0818 2.1180 2.1180 2.1683 2.1683 2.1815 2.1815 2.4211 2.4211 2.4443 2.4443 2.4721 2.4721 2.5396 2.5396 4.4396 4.4396 4.6157 4.6157 5.6324 5.6324 6.0632 6.0632 6.5543 6.5543 7.0601 7.0601 10.8338 10.8338 11.3524 11.3524 12.1689 12.1689 12.4759 12.4759 k = 0.4038 0.1735 1.1946 ( 3696 PWs) bands (ev): -18.6811 -18.6811 -5.5621 -5.5621 -3.7534 -3.7534 -3.4375 -3.4375 -0.8833 -0.8833 -0.6910 -0.6910 1.6275 1.6275 1.6523 1.6523 2.0789 2.0789 2.1181 2.1181 2.1687 2.1687 2.1823 2.1823 2.4195 2.4195 2.4440 2.4440 2.4721 2.4721 2.5404 2.5404 4.4407 4.4407 4.6301 4.6301 5.6272 5.6272 6.0386 6.0386 6.5772 6.5772 7.0709 7.0709 10.7855 10.7855 11.3235 11.3235 12.2243 12.2243 12.6113 12.6113 k = 0.4231 0.1818 1.1856 ( 3692 PWs) bands (ev): -18.6813 -18.6813 -5.5617 -5.5617 -3.7528 -3.7528 -3.4378 -3.4378 -0.8819 -0.8819 -0.6958 -0.6958 1.6270 1.6270 1.6548 1.6548 2.0763 2.0763 2.1177 2.1177 2.1691 2.1691 2.1831 2.1831 2.4181 2.4181 2.4435 2.4435 2.4725 2.4725 2.5407 2.5407 4.4445 4.4445 4.6430 4.6430 5.6222 5.6222 6.0189 6.0189 6.5983 6.5983 7.0766 7.0766 10.7521 10.7521 11.3013 11.3013 12.2712 12.2712 12.7413 12.7413 k = 0.4423 0.1900 1.1766 ( 3694 PWs) bands (ev): -18.6815 -18.6815 -5.5613 -5.5613 -3.7521 -3.7521 -3.4383 -3.4383 -0.8802 -0.8802 -0.7013 -0.7013 1.6266 1.6266 1.6574 1.6574 2.0738 2.0738 2.1169 2.1169 2.1696 2.1696 2.1839 2.1839 2.4169 2.4169 2.4428 2.4428 2.4732 2.4732 2.5403 2.5403 4.4509 4.4509 4.6542 4.6542 5.6181 5.6181 6.0044 6.0044 6.6166 6.6166 7.0772 7.0772 10.7332 10.7332 11.2868 11.2868 12.3084 12.3084 12.8608 12.8608 k = 0.4615 0.1983 1.1676 ( 3687 PWs) bands (ev): -18.6818 -18.6818 -5.5608 -5.5608 -3.7513 -3.7513 -3.4387 -3.4387 -0.8783 -0.8783 -0.7072 -0.7072 1.6264 1.6264 1.6600 1.6600 2.0716 2.0716 2.1157 2.1157 2.1702 2.1702 2.1847 2.1847 2.4159 2.4159 2.4421 2.4421 2.4743 2.4743 2.5391 2.5391 4.4597 4.4597 4.6632 4.6632 5.6153 5.6153 5.9956 5.9956 6.6307 6.6307 7.0739 7.0739 10.7277 10.7277 11.2810 11.2810 12.3344 12.3344 12.9619 12.9619 k = 0.4808 0.2066 1.1586 ( 3687 PWs) bands (ev): -18.6821 -18.6821 -5.5602 -5.5602 -3.7505 -3.7505 -3.4392 -3.4392 -0.8763 -0.8763 -0.7136 -0.7136 1.6264 1.6264 1.6627 1.6627 2.0696 2.0696 2.1141 2.1141 2.1708 2.1708 2.1854 2.1854 2.4151 2.4151 2.4412 2.4412 2.4757 2.4757 2.5373 2.5373 4.4705 4.4705 4.6699 4.6699 5.6143 5.6143 5.9928 5.9928 6.6385 6.6385 7.0690 7.0690 10.7335 10.7335 11.2855 11.2855 12.3485 12.3485 13.0329 13.0329 k = 0.5000 0.2148 1.1496 ( 3692 PWs) bands (ev): -18.6824 -18.6824 -5.5597 -5.5597 -3.7495 -3.7495 -3.4398 -3.4398 -0.8743 -0.8743 -0.7204 -0.7204 1.6266 1.6266 1.6655 1.6655 2.0677 2.0677 2.1121 2.1121 2.1714 2.1714 2.1861 2.1861 2.4144 2.4144 2.4402 2.4402 2.4775 2.4775 2.5348 2.5348 4.4830 4.4830 4.6741 4.6741 5.6156 5.6156 5.9961 5.9961 6.6375 6.6375 7.0655 7.0655 10.7483 10.7483 11.3017 11.3017 12.3501 12.3501 13.0613 13.0613 k = 0.5000 0.2148 1.1496 ( 3692 PWs) bands (ev): -18.6824 -18.6824 -5.5597 -5.5597 -3.7495 -3.7495 -3.4398 -3.4398 -0.8743 -0.8743 -0.7204 -0.7204 1.6266 1.6266 1.6655 1.6655 2.0677 2.0677 2.1121 2.1121 2.1714 2.1714 2.1861 2.1861 2.4144 2.4144 2.4402 2.4402 2.4775 2.4775 2.5348 2.5348 4.4830 4.4830 4.6741 4.6741 5.6156 5.6156 5.9961 5.9961 6.6375 6.6375 7.0655 7.0655 10.7483 10.7483 11.3017 11.3017 12.3501 12.3501 13.0613 13.0613 k = 0.5000 0.2148 1.1271 ( 3688 PWs) bands (ev): -18.6833 -18.6833 -5.5580 -5.5580 -3.7469 -3.7469 -3.4414 -3.4414 -0.8690 -0.8690 -0.7389 -0.7389 1.6271 1.6271 1.6732 1.6732 2.0629 2.0629 2.1064 2.1064 2.1730 2.1730 2.1880 2.1880 2.4125 2.4125 2.4375 2.4375 2.4829 2.4829 2.5274 2.5274 4.5184 4.5184 4.6822 4.6822 5.6221 5.6221 6.0138 6.0138 6.6218 6.6218 7.0612 7.0612 10.7975 10.7975 11.3634 11.3634 12.3375 12.3375 13.0722 13.0722 k = 0.5000 0.2148 1.1045 ( 3692 PWs) bands (ev): -18.6843 -18.6843 -5.5560 -5.5560 -3.7438 -3.7438 -3.4432 -3.4432 -0.8630 -0.8630 -0.7603 -0.7603 1.6277 1.6277 1.6821 1.6821 2.0576 2.0576 2.1001 2.1001 2.1745 2.1745 2.1900 2.1900 2.4101 2.4101 2.4345 2.4345 2.4891 2.4891 2.5193 2.5193 4.5585 4.5585 4.6918 4.6918 5.6284 5.6284 6.0344 6.0344 6.6061 6.6061 7.0576 7.0576 10.8525 10.8525 11.4350 11.4350 12.3229 12.3229 13.0850 13.0850 k = 0.5000 0.2148 1.0820 ( 3688 PWs) bands (ev): -18.6855 -18.6855 -5.5538 -5.5538 -3.7402 -3.7402 -3.4453 -3.4453 -0.8564 -0.8564 -0.7841 -0.7841 1.6284 1.6284 1.6922 1.6922 2.0520 2.0520 2.0933 2.0933 2.1759 2.1759 2.1921 2.1921 2.4071 2.4071 2.4311 2.4311 2.4961 2.4961 2.5106 2.5106 4.6027 4.6027 4.7030 4.7030 5.6338 5.6338 6.0580 6.0580 6.5918 6.5918 7.0553 7.0553 10.9121 10.9121 11.5160 11.5160 12.3062 12.3062 13.0996 13.0996 k = 0.5000 0.2148 1.0595 ( 3690 PWs) bands (ev): -18.6868 -18.6868 -5.5512 -5.5512 -3.7361 -3.7361 -3.4477 -3.4477 -0.8494 -0.8494 -0.8100 -0.8100 1.6292 1.6292 1.7032 1.7032 2.0461 2.0461 2.0862 2.0862 2.1772 2.1772 2.1942 2.1942 2.4037 2.4037 2.4272 2.4272 2.5008 2.5008 2.5046 2.5046 4.6501 4.6501 4.7157 4.7157 5.6377 5.6377 6.0846 6.0846 6.5800 6.5800 7.0549 7.0549 10.9747 10.9747 11.6060 11.6060 12.2877 12.2877 13.1160 13.1160 k = 0.5000 0.2148 1.0369 ( 3686 PWs) bands (ev): -18.6883 -18.6883 -5.5484 -5.5484 -3.7315 -3.7315 -3.4503 -3.4503 -0.8452 -0.8452 -0.8347 -0.8347 1.6300 1.6300 1.7153 1.7153 2.0401 2.0401 2.0788 2.0788 2.1782 2.1782 2.1963 2.1963 2.3999 2.3999 2.4228 2.4228 2.4922 2.4922 2.5123 2.5123 4.6996 4.6996 4.7304 4.7304 5.6394 5.6394 6.1140 6.1140 6.5721 6.5721 7.0571 7.0571 11.0386 11.0386 11.7044 11.7044 12.2673 12.2673 13.1341 13.1341 k = 0.5000 0.2148 1.0144 ( 3674 PWs) bands (ev): -18.6899 -18.6899 -5.5453 -5.5453 -3.7264 -3.7264 -3.4532 -3.4532 -0.8697 -0.8697 -0.8323 -0.8323 1.6310 1.6310 1.7281 1.7281 2.0341 2.0341 2.0712 2.0712 2.1790 2.1790 2.1984 2.1984 2.3959 2.3959 2.4177 2.4177 2.4835 2.4835 2.5209 2.5209 4.7420 4.7420 4.7558 4.7558 5.6384 5.6384 6.1463 6.1463 6.5690 6.5690 7.0627 7.0627 11.1020 11.1020 11.8107 11.8107 12.2453 12.2453 13.1537 13.1537 k = 0.5000 0.2148 0.9918 ( 3684 PWs) bands (ev): -18.6916 -18.6916 -5.5420 -5.5420 -3.7207 -3.7207 -3.4563 -3.4563 -0.9010 -0.9010 -0.8244 -0.8244 1.6319 1.6319 1.7416 1.7416 2.0281 2.0281 2.0635 2.0635 2.1795 2.1795 2.2004 2.2004 2.3915 2.3915 2.4119 2.4119 2.4753 2.4753 2.5297 2.5297 4.7615 4.7615 4.8066 4.8066 5.6342 5.6342 6.1814 6.1814 6.5718 6.5718 7.0722 7.0722 11.1625 11.1625 11.9244 11.9244 12.2219 12.2219 13.1748 13.1748 k = 0.5000 0.2148 0.9693 ( 3680 PWs) bands (ev): -18.6935 -18.6935 -5.5384 -5.5384 -3.7145 -3.7145 -3.4597 -3.4597 -0.9338 -0.9338 -0.8162 -0.8162 1.6328 1.6328 1.7555 1.7555 2.0223 2.0223 2.0558 2.0558 2.1798 2.1798 2.2022 2.2022 2.3868 2.3868 2.4053 2.4053 2.4680 2.4680 2.5387 2.5387 4.7808 4.7808 4.8597 4.8597 5.6268 5.6268 6.2192 6.2192 6.5810 6.5810 7.0864 7.0864 11.2181 11.2181 12.0437 12.0437 12.1984 12.1984 13.1973 13.1973 k = 0.5000 0.2148 0.9468 ( 3680 PWs) bands (ev): -18.6954 -18.6954 -5.5345 -5.5345 -3.7077 -3.7077 -3.4633 -3.4633 -0.9676 -0.9676 -0.8080 -0.8080 1.6338 1.6338 1.7696 1.7696 2.0166 2.0166 2.0482 2.0482 2.1797 2.1797 2.2038 2.2038 2.3817 2.3817 2.3983 2.3983 2.4617 2.4617 2.5475 2.5475 4.8015 4.8015 4.9126 4.9126 5.6163 5.6163 6.2597 6.2597 6.5968 6.5968 7.1059 7.1059 11.2662 11.2662 12.1451 12.1451 12.1980 12.1980 13.2209 13.2209 k = 0.5000 0.2148 0.9242 ( 3690 PWs) bands (ev): -18.6975 -18.6975 -5.5304 -5.5304 -3.7004 -3.7004 -3.4671 -3.4671 -1.0023 -1.0023 -0.7999 -0.7999 1.6348 1.6348 1.7836 1.7836 2.0111 2.0111 2.0409 2.0409 2.1794 2.1794 2.2050 2.2050 2.3758 2.3758 2.3915 2.3915 2.4564 2.4564 2.5561 2.5561 4.8238 4.8238 4.9644 4.9644 5.6032 5.6032 6.3028 6.3028 6.6192 6.6192 7.1312 7.1312 11.3046 11.3046 12.1340 12.1340 12.3148 12.3148 13.2454 13.2454 k = 0.5000 0.2148 0.9017 ( 3686 PWs) bands (ev): -18.6997 -18.6997 -5.5260 -5.5260 -3.6925 -3.6925 -3.4711 -3.4711 -1.0375 -1.0375 -0.7921 -0.7921 1.6359 1.6359 1.7974 1.7974 2.0059 2.0059 2.0339 2.0339 2.1791 2.1791 2.2059 2.2059 2.3688 2.3688 2.3857 2.3857 2.4521 2.4521 2.5642 2.5642 4.8479 4.8479 5.0145 5.0145 5.5881 5.5881 6.3485 6.3485 6.6479 6.6479 7.1628 7.1628 11.3313 11.3313 12.1054 12.1054 12.4533 12.4533 13.2706 13.2706 k = 0.5000 0.2148 0.8791 ( 3690 PWs) bands (ev): -18.7020 -18.7020 -5.5214 -5.5214 -3.6841 -3.6841 -3.4753 -3.4753 -1.0731 -1.0731 -0.7847 -0.7847 1.6370 1.6370 1.8103 1.8103 2.0008 2.0008 2.0277 2.0277 2.1787 2.1787 2.2061 2.2061 2.3607 2.3607 2.3811 2.3811 2.4487 2.4487 2.5718 2.5718 4.8738 4.8738 5.0625 5.0625 5.5718 5.5718 6.3967 6.3967 6.6824 6.6824 7.2010 7.2010 11.3450 11.3450 12.0741 12.0741 12.5981 12.5981 13.2961 13.2961 k = 0.5000 0.2148 0.8566 ( 3688 PWs) bands (ev): -18.7044 -18.7044 -5.5167 -5.5167 -3.6753 -3.6753 -3.4796 -3.4796 -1.1087 -1.1087 -0.7778 -0.7778 1.6381 1.6381 1.8223 1.8223 1.9955 1.9955 2.0224 2.0224 2.1786 2.1786 2.2055 2.2055 2.3522 2.3522 2.3776 2.3776 2.4461 2.4461 2.5785 2.5785 4.9015 4.9015 5.1078 5.1078 5.5552 5.5552 6.4473 6.4473 6.7218 6.7218 7.2461 7.2461 11.3452 11.3452 12.0407 12.0407 12.7475 12.7475 13.3214 13.3214 k = 0.5000 0.2148 0.8340 ( 3696 PWs) bands (ev): -18.7069 -18.7069 -5.5117 -5.5117 -3.6659 -3.6659 -3.4840 -3.4840 -1.1442 -1.1442 -0.7717 -0.7717 1.6392 1.6392 1.8328 1.8328 1.9898 1.9898 2.0184 2.0184 2.1789 2.1789 2.2041 2.2041 2.3439 2.3439 2.3750 2.3750 2.4441 2.4441 2.5842 2.5842 4.9311 4.9311 5.1503 5.1503 5.5391 5.5391 6.5002 6.5002 6.7656 6.7656 7.2980 7.2980 11.3325 11.3325 12.0054 12.0054 12.8998 12.8998 13.3466 13.3466 k = 0.5000 0.2148 0.8115 ( 3692 PWs) bands (ev): -18.7094 -18.7094 -5.5065 -5.5065 -3.6561 -3.6561 -3.4884 -3.4884 -1.1795 -1.1795 -0.7663 -0.7663 1.6403 1.6403 1.8416 1.8416 1.9836 1.9836 2.0157 2.0157 2.1799 2.1799 2.2017 2.2017 2.3363 2.3363 2.3732 2.3732 2.4428 2.4428 2.5889 2.5889 4.9627 4.9627 5.1897 5.1897 5.5245 5.5245 6.5554 6.5554 6.8129 6.8129 7.3566 7.3566 11.3081 11.3081 11.9682 11.9682 13.0509 13.0509 13.3732 13.3732 k = 0.5000 0.2148 0.7890 ( 3688 PWs) bands (ev): -18.7121 -18.7121 -5.5012 -5.5012 -3.6461 -3.6461 -3.4927 -3.4927 -1.2143 -1.2143 -0.7618 -0.7618 1.6415 1.6415 1.8484 1.8484 1.9767 1.9767 2.0142 2.0142 2.1813 2.1813 2.1987 2.1987 2.3298 2.3298 2.3720 2.3720 2.4420 2.4420 2.5922 2.5922 4.9962 4.9962 5.2261 5.2261 5.5119 5.5119 6.6129 6.6129 6.8629 6.8629 7.4217 7.4217 11.2741 11.2741 11.9291 11.9291 13.1876 13.1876 13.4117 13.4117 k = 0.5000 0.2148 0.7664 ( 3686 PWs) bands (ev): -18.7148 -18.7148 -5.4957 -5.4957 -3.6358 -3.6358 -3.4968 -3.4968 -1.2485 -1.2485 -0.7583 -0.7583 1.6427 1.6427 1.8534 1.8534 1.9692 1.9692 2.0132 2.0132 2.1818 2.1818 2.1970 2.1970 2.3245 2.3245 2.3714 2.3714 2.4418 2.4418 2.5941 2.5941 5.0318 5.0318 5.2596 5.2596 5.5022 5.5022 6.6725 6.6725 6.9148 6.9148 7.4928 7.4928 11.2327 11.2327 11.8881 11.8881 13.2725 13.2725 13.4960 13.4960 k = 0.5000 0.2148 0.7439 ( 3678 PWs) bands (ev): -18.7175 -18.7175 -5.4901 -5.4901 -3.6255 -3.6255 -3.5004 -3.5004 -1.2820 -1.2820 -0.7559 -0.7559 1.6439 1.6439 1.8566 1.8566 1.9614 1.9614 2.0123 2.0123 2.1784 2.1784 2.1999 2.1999 2.3204 2.3204 2.3714 2.3714 2.4421 2.4421 2.5946 2.5946 5.0694 5.0694 5.2905 5.2905 5.4958 5.4958 6.7342 6.7342 6.9679 6.9679 7.5693 7.5693 11.1865 11.1865 11.8451 11.8451 13.2913 13.2913 13.6359 13.6359 k = 0.5000 0.2148 0.7213 ( 3674 PWs) bands (ev): -18.7203 -18.7203 -5.4844 -5.4844 -3.6156 -3.6156 -3.5033 -3.5033 -1.3147 -1.3147 -0.7546 -0.7546 1.6452 1.6452 1.8581 1.8581 1.9532 1.9532 2.0108 2.0108 2.1716 2.1716 2.2070 2.2070 2.3176 2.3176 2.3719 2.3719 2.4431 2.4431 2.5936 2.5936 5.1092 5.1092 5.3189 5.3189 5.4932 5.4932 6.7979 6.7979 7.0214 7.0214 7.6507 7.6507 11.1377 11.1377 11.7999 11.7999 13.2728 13.2728 13.6161 13.6161 k = 0.5000 0.2148 0.6988 ( 3678 PWs) bands (ev): -18.7231 -18.7231 -5.4786 -5.4786 -3.6064 -3.6064 -3.5049 -3.5049 -1.3464 -1.3464 -0.7546 -0.7546 1.6465 1.6465 1.8583 1.8583 1.9447 1.9447 2.0084 2.0084 2.1630 2.1630 2.2168 2.2168 2.3158 2.3158 2.3728 2.3728 2.4447 2.4447 2.5910 2.5910 5.1510 5.1510 5.3451 5.3451 5.4949 5.4949 6.8635 6.8635 7.0743 7.0743 7.7360 7.7360 11.0887 11.0887 11.7526 11.7526 13.2306 13.2306 13.4762 13.4762 k = 0.5000 0.2148 0.6763 ( 3672 PWs) bands (ev): -18.7260 -18.7260 -5.4727 -5.4727 -3.5987 -3.5987 -3.5047 -3.5047 -1.3770 -1.3770 -0.7558 -0.7558 1.6479 1.6479 1.8575 1.8575 1.9360 1.9360 2.0051 2.0051 2.1536 2.1536 2.2285 2.2285 2.3149 2.3149 2.3742 2.3742 2.4470 2.4470 2.5870 2.5870 5.1951 5.1951 5.3696 5.3696 5.5010 5.5010 6.9310 6.9310 7.1260 7.1260 7.8246 7.8246 11.0413 11.0413 11.7026 11.7026 13.1708 13.1708 13.3390 13.3390 k = 0.5000 0.2148 0.6537 ( 3676 PWs) bands (ev): -18.7288 -18.7288 -5.4668 -5.4668 -3.5929 -3.5929 -3.5020 -3.5020 -1.4066 -1.4066 -0.7584 -0.7584 1.6494 1.6494 1.8558 1.8558 1.9271 1.9271 2.0007 2.0007 2.1436 2.1436 2.2415 2.2415 2.3147 2.3147 2.3759 2.3759 2.4501 2.4501 2.5815 2.5815 5.2414 5.2414 5.3927 5.3927 5.5119 5.5119 7.0001 7.0001 7.1756 7.1756 7.9155 7.9155 10.9974 10.9974 11.6497 11.6497 13.0982 13.0982 13.2055 13.2055 k = 0.5000 0.2148 0.6312 ( 3674 PWs) bands (ev): -18.7317 -18.7317 -5.4609 -5.4609 -3.5897 -3.5897 -3.4962 -3.4962 -1.4349 -1.4349 -0.7623 -0.7623 1.6509 1.6509 1.8534 1.8534 1.9180 1.9180 1.9954 1.9954 2.1333 2.1333 2.2550 2.2550 2.3150 2.3150 2.3779 2.3779 2.4541 2.4541 2.5748 2.5748 5.2899 5.2899 5.4146 5.4146 5.5276 5.5276 7.0710 7.0710 7.2224 7.2224 8.0079 8.0079 10.9585 10.9585 11.5933 11.5933 13.0179 13.0179 13.0763 13.0763 k = 0.5000 0.2148 0.6086 ( 3678 PWs) bands (ev): -18.7346 -18.7346 -5.4550 -5.4550 -3.5889 -3.5889 -3.4875 -3.4875 -1.4621 -1.4621 -0.7675 -0.7675 1.6524 1.6524 1.8503 1.8503 1.9088 1.9088 1.9894 1.9894 2.1231 2.1231 2.2685 2.2685 2.3159 2.3159 2.3802 2.3802 2.4591 2.4591 2.5670 2.5670 5.3405 5.3405 5.4358 5.4358 5.5481 5.5481 7.1434 7.1434 7.2655 7.2655 8.1006 8.1006 10.9258 10.9258 11.5331 11.5331 12.9336 12.9336 12.9529 12.9529 k = 0.5000 0.2148 0.5861 ( 3674 PWs) bands (ev): -18.7375 -18.7375 -5.4492 -5.4492 -3.5902 -3.5902 -3.4762 -3.4762 -1.4880 -1.4880 -0.7742 -0.7742 1.6540 1.6540 1.8468 1.8468 1.8995 1.8995 1.9829 1.9829 2.1129 2.1129 2.2809 2.2809 2.3177 2.3177 2.3827 2.3827 2.4654 2.4654 2.5584 2.5584 5.3931 5.3931 5.4567 5.4567 5.5736 5.5736 7.2172 7.2172 7.3044 7.3044 8.1929 8.1929 10.9004 10.9004 11.4683 11.4683 12.8334 12.8334 12.8514 12.8514 k = 0.5000 0.2148 0.5635 ( 3676 PWs) bands (ev): -18.7404 -18.7404 -5.4434 -5.4434 -3.5930 -3.5930 -3.4630 -3.4630 -1.5127 -1.5127 -0.7822 -0.7822 1.6557 1.6557 1.8427 1.8427 1.8901 1.8901 1.9758 1.9758 2.1030 2.1030 2.2913 2.2913 2.3207 2.3207 2.3851 2.3851 2.4729 2.4729 2.5493 2.5493 5.4469 5.4469 5.4783 5.4783 5.6039 5.6039 7.2923 7.2923 7.3383 7.3383 8.2835 8.2835 10.8831 10.8831 11.3985 11.3985 12.7231 12.7231 12.7693 12.7693 k = 0.5000 0.2148 0.5410 ( 3676 PWs) bands (ev): -18.7432 -18.7432 -5.4378 -5.4378 -3.5967 -3.5967 -3.4482 -3.4482 -1.5360 -1.5360 -0.7915 -0.7915 1.6575 1.6575 1.8382 1.8382 1.8808 1.8808 1.9685 1.9685 2.0935 2.0935 2.2987 2.2987 2.3256 2.3256 2.3874 2.3874 2.4819 2.4819 2.5400 2.5400 5.4902 5.4902 5.5125 5.5125 5.6388 5.6388 7.3656 7.3656 7.3699 7.3699 8.3716 8.3716 10.8742 10.8742 11.3232 11.3232 12.6200 12.6200 12.6921 12.6921 k = 0.5000 0.2148 0.5185 ( 3674 PWs) bands (ev): -18.7460 -18.7460 -5.4322 -5.4322 -3.6011 -3.6011 -3.4323 -3.4323 -1.5581 -1.5581 -0.8021 -0.8021 1.6593 1.6593 1.8333 1.8333 1.8717 1.8717 1.9609 1.9609 2.0844 2.0844 2.3030 2.3030 2.3320 2.3320 2.3891 2.3891 2.4923 2.4923 2.5312 2.5312 5.5133 5.5133 5.5690 5.5690 5.6782 5.6782 7.3895 7.3895 7.4462 7.4462 8.4560 8.4560 10.8737 10.8737 11.2422 11.2422 12.5252 12.5252 12.6211 12.6211 k = 0.5000 0.2148 0.4959 ( 3670 PWs) bands (ev): -18.7488 -18.7488 -5.4268 -5.4268 -3.6059 -3.6059 -3.4156 -3.4156 -1.5789 -1.5789 -0.8139 -0.8139 1.6612 1.6612 1.8278 1.8278 1.8629 1.8629 1.9531 1.9531 2.0756 2.0756 2.3052 2.3052 2.3387 2.3387 2.3900 2.3900 2.5043 2.5043 2.5230 2.5230 5.5339 5.5339 5.6303 5.6303 5.7219 5.7219 7.4064 7.4064 7.5245 7.5245 8.5358 8.5358 10.8809 10.8809 11.1554 11.1554 12.4389 12.4389 12.5578 12.5578 k = 0.5000 0.2148 0.4734 ( 3674 PWs) bands (ev): -18.7515 -18.7515 -5.4216 -5.4216 -3.6108 -3.6108 -3.3983 -3.3983 -1.5985 -1.5985 -0.8269 -0.8269 1.6631 1.6631 1.8218 1.8218 1.8544 1.8544 1.9453 1.9453 2.0673 2.0673 2.3063 2.3063 2.3450 2.3450 2.3899 2.3899 2.5160 2.5160 2.5175 2.5175 5.5543 5.5543 5.6942 5.6942 5.7696 5.7696 7.4173 7.4173 7.6035 7.6035 8.6100 8.6100 10.8946 10.8946 11.0635 11.0635 12.3613 12.3613 12.5033 12.5033 k = 0.5000 0.2148 0.4508 ( 3674 PWs) bands (ev): -18.7542 -18.7542 -5.4166 -5.4166 -3.6157 -3.6157 -3.3805 -3.3805 -1.6168 -1.6168 -0.8409 -0.8409 1.6651 1.6651 1.8153 1.8153 1.8464 1.8464 1.9374 1.9374 2.0594 2.0594 2.3066 2.3066 2.3502 2.3502 2.3887 2.3887 2.5106 2.5106 2.5316 2.5316 5.5748 5.5748 5.7602 5.7602 5.8209 5.8209 7.4225 7.4225 7.6831 7.6831 8.6776 8.6776 10.9079 10.9079 10.9720 10.9720 12.2922 12.2922 12.4588 12.4588 k = 0.5000 0.2148 0.4283 ( 3666 PWs) bands (ev): -18.7567 -18.7567 -5.4117 -5.4117 -3.6206 -3.6206 -3.3624 -3.3624 -1.6339 -1.6339 -0.8559 -0.8559 1.6671 1.6671 1.8085 1.8085 1.8390 1.8390 1.9294 1.9294 2.0519 2.0519 2.3065 2.3065 2.3543 2.3543 2.3866 2.3866 2.5069 2.5069 2.5466 2.5466 5.5955 5.5955 5.8282 5.8282 5.8757 5.8757 7.4223 7.4223 7.7631 7.7631 8.7379 8.7379 10.8519 10.8519 10.9481 10.9481 12.2311 12.2311 12.4249 12.4249 k = 0.5000 0.2148 0.4058 ( 3666 PWs) bands (ev): -18.7592 -18.7592 -5.4071 -5.4071 -3.6254 -3.6254 -3.3441 -3.3441 -1.6497 -1.6497 -0.8717 -0.8717 1.6690 1.6690 1.8012 1.8012 1.8320 1.8320 1.9214 1.9214 2.0448 2.0448 2.3059 2.3059 2.3568 2.3568 2.3842 2.3842 2.5047 2.5047 2.5619 2.5619 5.6165 5.6165 5.8980 5.8980 5.9335 5.9335 7.4170 7.4170 7.8432 7.8432 8.7902 8.7902 10.7481 10.7481 10.9678 10.9678 12.1775 12.1775 12.4024 12.4024 k = 0.5000 0.2148 0.3832 ( 3666 PWs) bands (ev): -18.7617 -18.7617 -5.4028 -5.4028 -3.6300 -3.6300 -3.3257 -3.3257 -1.6644 -1.6644 -0.8883 -0.8883 1.6710 1.6710 1.7938 1.7938 1.8255 1.8255 1.9134 1.9134 2.0380 2.0380 2.3051 2.3051 2.3572 2.3572 2.3824 2.3824 2.5040 2.5040 2.5774 2.5774 5.6377 5.6377 5.9694 5.9694 5.9940 5.9940 7.4073 7.4073 7.9231 7.9231 8.8341 8.8341 10.6386 10.6386 10.9858 10.9858 12.1308 12.1308 12.3914 12.3914 k = 0.5000 0.2148 0.3607 ( 3670 PWs) bands (ev): -18.7640 -18.7640 -5.3987 -5.3987 -3.6343 -3.6343 -3.3074 -3.3074 -1.6780 -1.6780 -0.9054 -0.9054 1.6729 1.6729 1.7865 1.7865 1.8193 1.8193 1.9055 1.9055 2.0315 2.0315 2.3038 2.3038 2.3555 2.3555 2.3819 2.3819 2.5044 2.5044 2.5928 2.5928 5.6591 5.6591 6.0423 6.0423 6.0567 6.0567 7.3937 7.3937 8.0026 8.0026 8.8695 8.8695 10.5264 10.5264 10.9951 10.9951 12.0903 12.0903 12.3920 12.3920 k = 0.5000 0.2148 0.3381 ( 3670 PWs) bands (ev): -18.7662 -18.7662 -5.3948 -5.3948 -3.6384 -3.6384 -3.2892 -3.2892 -1.6905 -1.6905 -0.9229 -0.9229 1.6746 1.6746 1.7793 1.7793 1.8136 1.8136 1.8976 1.8976 2.0252 2.0252 2.3022 2.3022 2.3522 2.3522 2.3827 2.3827 2.5057 2.5057 2.6078 2.6078 5.6806 5.6806 6.1163 6.1163 6.1214 6.1214 7.3769 7.3769 8.0814 8.0814 8.8965 8.8965 10.4128 10.4128 10.9910 10.9910 12.0554 12.0554 12.3754 12.3754 k = 0.5000 0.2148 0.3156 ( 3670 PWs) bands (ev): -18.7684 -18.7684 -5.3913 -5.3913 -3.6422 -3.6422 -3.2714 -3.2714 -1.7019 -1.7019 -0.9407 -0.9407 1.6763 1.6763 1.7724 1.7724 1.8081 1.8081 1.8897 1.8897 2.0193 2.0193 2.3002 2.3002 2.3483 2.3483 2.3842 2.3842 2.5075 2.5075 2.6225 2.6225 5.7020 5.7020 6.1870 6.1870 6.1917 6.1917 7.3575 7.3575 8.1591 8.1591 8.9155 8.9155 10.2987 10.2987 10.9704 10.9704 12.0254 12.0254 12.3699 12.3699 k = 0.5000 0.2148 0.2930 ( 3652 PWs) bands (ev): -18.7704 -18.7704 -5.3880 -5.3880 -3.6457 -3.6457 -3.2539 -3.2539 -1.7123 -1.7123 -0.9585 -0.9585 1.6777 1.6777 1.7659 1.7659 1.8031 1.8031 1.8821 1.8821 2.0136 2.0136 2.2980 2.2980 2.3445 2.3445 2.3859 2.3859 2.5099 2.5099 2.6365 2.6365 5.7232 5.7232 6.2541 6.2541 6.2671 6.2671 7.3360 7.3360 8.2353 8.2353 8.9270 8.9270 10.1851 10.1851 10.9328 10.9328 11.9998 11.9998 12.3943 12.3943 k = 0.5000 0.2148 0.2705 ( 3656 PWs) bands (ev): -18.7722 -18.7722 -5.3849 -5.3849 -3.6489 -3.6489 -3.2370 -3.2370 -1.7216 -1.7216 -0.9761 -0.9761 1.6789 1.6789 1.7600 1.7600 1.7984 1.7984 1.8746 1.8746 2.0082 2.0082 2.2955 2.2955 2.3409 2.3409 2.3878 2.3878 2.5123 2.5123 2.6497 2.6497 5.7442 5.7442 6.3216 6.3216 6.3427 6.3427 7.3129 7.3129 8.3095 8.3095 8.9319 8.9319 10.0729 10.0729 10.8805 10.8805 11.9780 11.9780 12.4454 12.4454 k = 0.5000 0.2148 0.2480 ( 3656 PWs) bands (ev): -18.7740 -18.7740 -5.3822 -5.3822 -3.6518 -3.6518 -3.2207 -3.2207 -1.7301 -1.7301 -0.9934 -0.9934 1.6799 1.6799 1.7546 1.7546 1.7941 1.7941 1.8673 1.8673 2.0031 2.0031 2.2928 2.2928 2.3380 2.3380 2.3895 2.3895 2.5149 2.5149 2.6622 2.6622 5.7646 5.7646 6.3890 6.3890 6.4181 6.4181 7.2888 7.2888 8.3813 8.3813 8.9312 8.9312 9.9629 9.9629 10.8171 10.8171 11.9596 11.9596 12.5163 12.5163 k = 0.5000 0.2148 0.2254 ( 3646 PWs) bands (ev): -18.7756 -18.7756 -5.3797 -5.3797 -3.6544 -3.6544 -3.2053 -3.2053 -1.7376 -1.7376 -1.0101 -1.0101 1.6805 1.6805 1.7499 1.7499 1.7902 1.7902 1.8603 1.8603 1.9983 1.9983 2.2901 2.2901 2.3356 2.3356 2.3912 2.3912 2.5175 2.5175 2.6737 2.6737 5.7843 5.7843 6.4558 6.4558 6.4925 6.4925 7.2640 7.2640 8.4500 8.4500 8.9260 8.9260 9.8561 9.8561 10.7469 10.7469 11.9442 11.9442 12.5898 12.5898 k = 0.5000 0.2148 0.2029 ( 3638 PWs) bands (ev): -18.7771 -18.7771 -5.3775 -5.3775 -3.6567 -3.6567 -3.1908 -3.1908 -1.7442 -1.7442 -1.0261 -1.0261 1.6808 1.6808 1.7458 1.7458 1.7868 1.7868 1.8536 1.8536 1.9938 1.9938 2.2875 2.2875 2.3337 2.3337 2.3928 2.3928 2.5201 2.5201 2.6843 2.6843 5.8031 5.8031 6.5215 6.5215 6.5652 6.5652 7.2387 7.2387 8.5152 8.5152 8.9173 8.9173 9.7535 9.7535 10.6735 10.6735 11.9314 11.9314 12.6554 12.6554 k = 0.5000 0.2148 0.1803 ( 3638 PWs) bands (ev): -18.7785 -18.7785 -5.3755 -5.3755 -3.6588 -3.6588 -3.1773 -3.1773 -1.7501 -1.7501 -1.0411 -1.0411 1.6808 1.6808 1.7424 1.7424 1.7838 1.7838 1.8473 1.8473 1.9896 1.9896 2.2851 2.2851 2.3323 2.3323 2.3942 2.3942 2.5225 2.5225 2.6939 2.6939 5.8208 5.8208 6.5854 6.5854 6.6354 6.6354 7.2133 7.2133 8.5762 8.5762 8.9062 8.9062 9.6560 9.6560 10.6004 10.6004 11.9210 11.9210 12.7192 12.7192 k = 0.5000 0.2148 0.1578 ( 3642 PWs) bands (ev): -18.7797 -18.7797 -5.3738 -5.3738 -3.6605 -3.6605 -3.1651 -3.1651 -1.7551 -1.7551 -1.0550 -1.0550 1.6805 1.6805 1.7396 1.7396 1.7814 1.7814 1.8415 1.8415 1.9859 1.9859 2.2829 2.2829 2.3311 2.3311 2.3955 2.3955 2.5247 2.5247 2.7024 2.7024 5.8370 5.8370 6.6471 6.6471 6.7022 6.7022 7.1877 7.1877 8.6322 8.6322 8.8938 8.8938 9.5649 9.5649 10.5301 10.5301 11.9125 11.9125 12.7824 12.7824 k = 0.5000 0.2148 0.1353 ( 3646 PWs) bands (ev): -18.7807 -18.7807 -5.3724 -5.3724 -3.6620 -3.6620 -3.1542 -3.1542 -1.7593 -1.7593 -1.0674 -1.0674 1.6800 1.6800 1.7373 1.7373 1.7794 1.7794 1.8361 1.8361 1.9825 1.9825 2.2810 2.2810 2.3302 2.3302 2.3965 2.3965 2.5267 2.5267 2.7098 2.7098 5.8517 5.8517 6.7059 6.7059 6.7643 6.7643 7.1620 7.1620 8.6826 8.6826 8.8811 8.8811 9.4815 9.4815 10.4648 10.4648 11.9058 11.9058 12.8437 12.8437 k = 0.5000 0.2148 0.1127 ( 3640 PWs) bands (ev): -18.7816 -18.7816 -5.3711 -5.3711 -3.6632 -3.6632 -3.1447 -3.1447 -1.7629 -1.7629 -1.0783 -1.0783 1.6793 1.6793 1.7355 1.7355 1.7780 1.7780 1.8314 1.8314 1.9797 1.9797 2.2794 2.2794 2.3296 2.3296 2.3975 2.3975 2.5284 2.5284 2.7161 2.7161 5.8646 5.8646 6.7614 6.7614 6.8205 6.8205 7.1360 7.1360 8.7266 8.7266 8.8690 8.8690 9.4071 9.4071 10.4064 10.4064 11.9006 11.9006 12.8638 12.8638 k = 0.5000 0.2148 0.0902 ( 3634 PWs) bands (ev): -18.7823 -18.7823 -5.3702 -5.3702 -3.6642 -3.6642 -3.1368 -3.1368 -1.7657 -1.7657 -1.0875 -1.0875 1.6787 1.6787 1.7341 1.7341 1.7770 1.7770 1.8274 1.8274 1.9773 1.9773 2.2781 2.2781 2.3291 2.3291 2.3983 2.3983 2.5299 2.5299 2.7214 2.7214 5.8754 5.8754 6.8133 6.8133 6.8693 6.8693 7.1095 7.1095 8.7634 8.7634 8.8584 8.8584 9.3433 9.3433 10.3564 10.3564 11.8966 11.8966 12.8150 12.8150 k = 0.5000 0.2148 0.0676 ( 3628 PWs) bands (ev): -18.7829 -18.7829 -5.3694 -5.3694 -3.6649 -3.6649 -3.1306 -3.1306 -1.7679 -1.7679 -1.0948 -1.0948 1.6780 1.6780 1.7330 1.7330 1.7764 1.7764 1.8242 1.8242 1.9754 1.9754 2.2771 2.2771 2.3287 2.3287 2.3989 2.3989 2.5310 2.5310 2.7255 2.7255 5.8840 5.8840 6.8610 6.8610 6.9094 6.9094 7.0822 7.0822 8.7919 8.7919 8.8503 8.8503 9.2915 9.2915 10.3162 10.3162 11.8938 11.8938 12.7761 12.7761 k = 0.5000 0.2148 0.0451 ( 3634 PWs) bands (ev): -18.7833 -18.7833 -5.3688 -5.3688 -3.6655 -3.6655 -3.1260 -3.1260 -1.7694 -1.7694 -1.1001 -1.1001 1.6775 1.6775 1.7323 1.7323 1.7760 1.7760 1.8218 1.8218 1.9740 1.9740 2.2764 2.2764 2.3285 2.3285 2.3993 2.3993 2.5319 2.5319 2.7284 2.7284 5.8903 5.8903 6.9043 6.9043 6.9393 6.9393 7.0539 7.0539 8.8109 8.8109 8.8460 8.8460 9.2533 9.2533 10.2867 10.2867 11.8918 11.8918 12.7477 12.7477 k = 0.5000 0.2148 0.0225 ( 3646 PWs) bands (ev): -18.7835 -18.7835 -5.3685 -5.3685 -3.6658 -3.6658 -3.1233 -3.1233 -1.7703 -1.7703 -1.1033 -1.1033 1.6771 1.6771 1.7319 1.7319 1.7758 1.7758 1.8203 1.8203 1.9732 1.9732 2.2759 2.2759 2.3283 2.3283 2.3996 2.3996 2.5323 2.5323 2.7301 2.7301 5.8941 5.8941 6.9417 6.9417 6.9582 6.9582 7.0253 7.0253 8.8195 8.8195 8.8462 8.8462 9.2298 9.2298 10.2686 10.2686 11.8907 11.8907 12.7305 12.7305 k = 0.5000 0.2148 0.0000 ( 3650 PWs) bands (ev): -18.7836 -18.7836 -5.3684 -5.3684 -3.6659 -3.6659 -3.1224 -3.1224 -1.7706 -1.7706 -1.1043 -1.1043 1.6770 1.6770 1.7317 1.7317 1.7758 1.7758 1.8197 1.8197 1.9730 1.9730 2.2757 2.2757 2.3282 2.3282 2.3997 2.3997 2.5324 2.5324 2.7307 2.7307 5.8954 5.8954 6.9600 6.9600 6.9679 6.9679 7.0067 7.0067 8.8213 8.8213 8.8473 8.8473 9.2219 9.2219 10.2626 10.2626 11.8904 11.8904 12.7247 12.7247 k = 0.0000 0.0000 1.2665 ( 3684 PWs) bands (ev): -18.6803 -18.6803 -5.5636 -5.5636 -3.7556 -3.7556 -3.4361 -3.4361 -0.8875 -0.8875 -0.6748 -0.6748 1.6251 1.6251 1.6470 1.6470 2.0806 2.0806 2.1275 2.1275 2.1662 2.1662 2.1808 2.1808 2.4177 2.4177 2.4477 2.4477 2.4645 2.4645 2.5539 2.5539 4.3941 4.3941 4.6551 4.6551 5.5961 5.5961 5.9543 5.9543 6.6839 6.6839 7.0803 7.0803 10.6229 10.6229 11.1521 11.1521 12.3802 12.3802 13.0352 13.0352 k = 0.0208 0.0090 1.2665 ( 3678 PWs) bands (ev): -18.6803 -18.6803 -5.5636 -5.5636 -3.7556 -3.7556 -3.4361 -3.4361 -0.8875 -0.8875 -0.6748 -0.6748 1.6252 1.6252 1.6469 1.6469 2.0808 2.0808 2.1274 2.1274 2.1663 2.1663 2.1808 2.1808 2.4178 2.4178 2.4477 2.4477 2.4646 2.4646 2.5535 2.5535 4.3949 4.3949 4.6535 4.6535 5.5970 5.5970 5.9577 5.9577 6.6808 6.6808 7.0783 7.0783 10.6301 10.6301 11.1566 11.1566 12.3725 12.3725 13.0063 13.0063 k = 0.0417 0.0179 1.2665 ( 3686 PWs) bands (ev): -18.6803 -18.6803 -5.5636 -5.5636 -3.7556 -3.7556 -3.4361 -3.4361 -0.8875 -0.8875 -0.6748 -0.6748 1.6255 1.6255 1.6466 1.6466 2.0814 2.0814 2.1268 2.1268 2.1663 2.1663 2.1806 2.1806 2.4184 2.4184 2.4475 2.4475 2.4650 2.4650 2.5525 2.5525 4.3973 4.3973 4.6486 4.6486 5.5996 5.5996 5.9677 5.9677 6.6716 6.6716 7.0726 7.0726 10.6517 10.6517 11.1699 11.1699 12.3500 12.3500 12.9279 12.9279 k = 0.0625 0.0269 1.2665 ( 3690 PWs) bands (ev): -18.6803 -18.6803 -5.5636 -5.5636 -3.7556 -3.7556 -3.4361 -3.4361 -0.8874 -0.8874 -0.6748 -0.6748 1.6260 1.6260 1.6462 1.6462 2.0823 2.0823 2.1259 2.1259 2.1664 2.1664 2.1804 2.1804 2.4193 2.4193 2.4472 2.4472 2.4656 2.4656 2.5508 2.5508 4.4013 4.4013 4.6408 4.6408 5.6039 5.6039 5.9842 5.9842 6.6565 6.6565 7.0634 7.0634 10.6872 10.6872 11.1919 11.1919 12.3138 12.3138 12.8164 12.8164 k = 0.0833 0.0358 1.2665 ( 3700 PWs) bands (ev): -18.6803 -18.6803 -5.5636 -5.5636 -3.7556 -3.7556 -3.4361 -3.4361 -0.8874 -0.8874 -0.6749 -0.6749 1.6266 1.6266 1.6456 1.6456 2.0837 2.0837 2.1247 2.1247 2.1665 2.1665 2.1801 2.1801 2.4206 2.4206 2.4469 2.4469 2.4665 2.4665 2.5485 2.5485 4.4068 4.4068 4.6303 4.6303 5.6096 5.6096 6.0067 6.0067 6.6358 6.6358 7.0514 7.0514 10.7363 10.7363 11.2223 11.2223 12.2657 12.2657 12.6857 12.6857 k = 0.1042 0.0448 1.2665 ( 3696 PWs) bands (ev): -18.6803 -18.6803 -5.5636 -5.5636 -3.7556 -3.7556 -3.4361 -3.4361 -0.8874 -0.8874 -0.6749 -0.6749 1.6275 1.6275 1.6448 1.6448 2.0853 2.0853 2.1232 2.1232 2.1667 2.1667 2.1797 2.1797 2.4221 2.4221 2.4464 2.4464 2.4676 2.4676 2.5457 2.5457 4.4139 4.4139 4.6176 4.6176 5.6162 5.6162 6.0345 6.0345 6.6098 6.6098 7.0374 7.0374 10.7981 10.7981 11.2606 11.2606 12.2076 12.2076 12.5449 12.5449 k = 0.1250 0.0537 1.2665 ( 3698 PWs) bands (ev): -18.6803 -18.6803 -5.5636 -5.5636 -3.7556 -3.7556 -3.4361 -3.4361 -0.8873 -0.8873 -0.6749 -0.6749 1.6285 1.6285 1.6439 1.6439 2.0873 2.0873 2.1214 2.1214 2.1668 2.1668 2.1794 2.1794 2.4237 2.4237 2.4459 2.4459 2.4690 2.4690 2.5426 2.5426 4.4225 4.4225 4.6031 4.6031 5.6234 5.6234 6.0671 6.0671 6.5791 6.5791 7.0224 7.0224 10.8720 10.8720 11.3063 11.3063 12.1412 12.1412 12.3995 12.3995 k = 0.1458 0.0627 1.2665 ( 3698 PWs) bands (ev): -18.6803 -18.6803 -5.5636 -5.5636 -3.7556 -3.7556 -3.4361 -3.4361 -0.8873 -0.8873 -0.6750 -0.6750 1.6296 1.6296 1.6429 1.6429 2.0895 2.0895 2.1193 2.1193 2.1670 2.1670 2.1790 2.1790 2.4254 2.4254 2.4453 2.4453 2.4705 2.4705 2.5393 2.5393 4.4326 4.4326 4.5873 4.5873 5.6308 5.6308 6.1038 6.1038 6.5442 6.5442 7.0075 7.0075 10.9569 10.9569 11.3588 11.3588 12.0678 12.0678 12.2538 12.2538 k = 0.1667 0.0716 1.2665 ( 3702 PWs) bands (ev): -18.6803 -18.6803 -5.5636 -5.5636 -3.7556 -3.7556 -3.4361 -3.4361 -0.8872 -0.8872 -0.6750 -0.6750 1.6308 1.6308 1.6418 1.6418 2.0919 2.0919 2.1170 2.1170 2.1672 2.1672 2.1786 2.1786 2.4271 2.4271 2.4446 2.4446 2.4721 2.4721 2.5360 2.5360 4.4440 4.4440 4.5706 4.5706 5.6377 5.6377 6.1438 6.1438 6.5059 6.5059 6.9935 6.9935 11.0520 11.0520 11.4174 11.4174 11.9869 11.9869 12.1120 12.1120 k = 0.1875 0.0806 1.2665 ( 3702 PWs) bands (ev): -18.6803 -18.6803 -5.5636 -5.5636 -3.7556 -3.7556 -3.4361 -3.4361 -0.8872 -0.8872 -0.6751 -0.6751 1.6321 1.6321 1.6406 1.6406 2.0945 2.0945 2.1146 2.1146 2.1673 2.1673 2.1783 2.1783 2.4286 2.4286 2.4440 2.4440 2.4737 2.4737 2.5330 2.5330 4.4567 4.4567 4.5534 4.5534 5.6437 5.6437 6.1863 6.1863 6.4648 6.4648 6.9815 6.9815 11.1562 11.1562 11.4814 11.4814 11.8936 11.8936 11.9824 11.9824 k = 0.2083 0.0895 1.2665 ( 3712 PWs) bands (ev): -18.6803 -18.6803 -5.5636 -5.5636 -3.7556 -3.7556 -3.4361 -3.4361 -0.8872 -0.8872 -0.6751 -0.6751 1.6335 1.6335 1.6393 1.6393 2.0968 2.0968 2.1123 2.1123 2.1674 2.1674 2.1781 2.1781 2.4298 2.4298 2.4434 2.4434 2.4751 2.4751 2.5305 2.5305 4.4706 4.4706 4.5361 4.5361 5.6484 5.6484 6.2301 6.2301 6.4219 6.4219 6.9722 6.9722 11.2683 11.2683 11.5495 11.5495 11.7795 11.7795 11.8767 11.8767 k = 0.2292 0.0985 1.2665 ( 3716 PWs) bands (ev): -18.6803 -18.6803 -5.5636 -5.5636 -3.7556 -3.7556 -3.4361 -3.4361 -0.8872 -0.8872 -0.6751 -0.6751 1.6349 1.6349 1.6379 1.6379 2.0989 2.0989 2.1103 2.1103 2.1675 2.1675 2.1779 2.1779 2.4306 2.4306 2.4430 2.4430 2.4760 2.4760 2.5289 2.5289 4.4853 4.4853 4.5193 4.5193 5.6514 5.6514 6.2732 6.2732 6.3794 6.3794 6.9664 6.9664 11.3859 11.3859 11.6153 11.6153 11.6592 11.6592 11.7897 11.7897 k = 0.2500 0.1074 1.2665 ( 3724 PWs) bands (ev): -18.6803 -18.6803 -5.5636 -5.5636 -3.7556 -3.7556 -3.4361 -3.4361 -0.8872 -0.8872 -0.6751 -0.6751 1.6359 1.6359 1.6368 1.6368 2.0997 2.0997 2.1094 2.1094 2.1675 2.1675 2.1779 2.1779 2.4309 2.4309 2.4428 2.4428 2.4763 2.4763 2.5283 2.5283 4.4972 4.4972 4.5067 4.5067 5.6524 5.6524 6.3008 6.3008 6.3520 6.3520 6.9644 6.9644 11.4810 11.4810 11.5506 11.5506 11.6813 11.6813 11.7291 11.7291 Writing output data file BaxZnPx2.save init_run : 0.42s CPU 0.61s WALL ( 1 calls) electrons : 218.18s CPU 220.62s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.03s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 218.17s CPU 220.60s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.10s CPU 0.12s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 341 calls) cegterg : 197.42s CPU 199.32s WALL ( 359 calls) Called by sum_band: Called by *egterg: h_psi : 147.79s CPU 149.31s WALL ( 6429 calls) s_psi : 6.76s CPU 6.83s WALL ( 6429 calls) g_psi : 0.19s CPU 0.20s WALL ( 5729 calls) cdiaghg : 47.35s CPU 47.86s WALL ( 6070 calls) cegterg:over : 5.19s CPU 5.28s WALL ( 5729 calls) cegterg:upda : 4.13s CPU 4.22s WALL ( 5729 calls) cegterg:last : 2.17s CPU 2.20s WALL ( 1041 calls) cdiaghg:chol : 2.84s CPU 2.75s WALL ( 6070 calls) cdiaghg:inve : 1.84s CPU 1.83s WALL ( 6070 calls) cdiaghg:para : 2.96s CPU 2.95s WALL ( 12140 calls) Called by h_psi: h_psi:vloc : 133.84s CPU 135.34s WALL ( 6429 calls) h_psi:vnl : 13.71s CPU 13.78s WALL ( 6429 calls) add_vuspsi : 7.30s CPU 7.32s WALL ( 6429 calls) General routines calbec : 6.39s CPU 6.44s WALL ( 6429 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 125.88s CPU 127.37s WALL ( 752276 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.16s CPU 0.19s WALL ( 682 calls) Parallel routines fft_scatter : 37.64s CPU 38.37s WALL ( 752299 calls) PWSCF : 3m55.55s CPU 4m16.19s WALL This run was terminated on: 14:11:29 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=