Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 5:54 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: ./BaxZnSix2.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 70 46 13 1498 780 123 Max 72 47 14 1499 799 125 Sum 2541 1665 487 53939 28437 4455 bravais-lattice index = 14 lattice parameter (alat) = 11.3614 a.u. unit-cell volume = 696.3395 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.361403 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.720263 celldm(5)= -0.720263 celldm(6)= 0.440527 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.440527 0.897740 0.000000 ) a(3) = ( -0.720263 -0.448870 0.528901 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.490706 0.945356 ) b(2) = ( 0.000000 1.113909 0.945356 ) b(3) = ( 0.000000 0.000000 1.890711 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Si 4.00 28.08550 Si( 1.00) Zn 12.00 65.40900 Zn( 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= 329 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 2) = ( 0.0000000 0.0000000 0.0189071), wk = 0.0030395 k( 3) = ( 0.0000000 0.0000000 0.0378142), wk = 0.0030395 k( 4) = ( 0.0000000 0.0000000 0.0567213), wk = 0.0030395 k( 5) = ( 0.0000000 0.0000000 0.0756285), wk = 0.0030395 k( 6) = ( 0.0000000 0.0000000 0.0945356), wk = 0.0030395 k( 7) = ( 0.0000000 0.0000000 0.1134427), wk = 0.0030395 k( 8) = ( 0.0000000 0.0000000 0.1323498), wk = 0.0030395 k( 9) = ( 0.0000000 0.0000000 0.1512569), wk = 0.0030395 k( 10) = ( 0.0000000 0.0000000 0.1701640), wk = 0.0030395 k( 11) = ( 0.0000000 0.0000000 0.1890711), wk = 0.0030395 k( 12) = ( 0.0000000 0.0000000 0.2079783), wk = 0.0030395 k( 13) = ( 0.0000000 0.0000000 0.2268854), wk = 0.0030395 k( 14) = ( 0.0000000 0.0000000 0.2457925), wk = 0.0030395 k( 15) = ( 0.0000000 0.0000000 0.2646996), wk = 0.0030395 k( 16) = ( 0.0000000 0.0000000 0.2836067), wk = 0.0030395 k( 17) = ( 0.0000000 0.0000000 0.3025138), wk = 0.0030395 k( 18) = ( 0.0000000 0.0000000 0.3214209), wk = 0.0030395 k( 19) = ( 0.0000000 0.0000000 0.3403280), wk = 0.0030395 k( 20) = ( 0.0000000 0.0000000 0.3592352), wk = 0.0030395 k( 21) = ( 0.0000000 0.0000000 0.3781423), wk = 0.0030395 k( 22) = ( 0.0000000 0.0000000 0.3970494), wk = 0.0030395 k( 23) = ( 0.0000000 0.0000000 0.4159565), wk = 0.0030395 k( 24) = ( 0.0000000 0.0000000 0.4348636), wk = 0.0030395 k( 25) = ( 0.0000000 0.0000000 0.4537707), wk = 0.0030395 k( 26) = ( 0.0000000 0.0000000 0.4726778), wk = 0.0030395 k( 27) = ( 0.0000000 0.0000000 0.4915850), wk = 0.0030395 k( 28) = ( 0.0000000 0.0000000 0.5104921), wk = 0.0030395 k( 29) = ( 0.0000000 0.0000000 0.5293992), wk = 0.0030395 k( 30) = ( 0.0000000 0.0000000 0.5483063), wk = 0.0030395 k( 31) = ( 0.0000000 0.0000000 0.5672134), wk = 0.0030395 k( 32) = ( 0.0000000 0.0000000 0.5861205), wk = 0.0030395 k( 33) = ( 0.0000000 0.0000000 0.6050276), wk = 0.0030395 k( 34) = ( 0.0000000 0.0000000 0.6239348), wk = 0.0030395 k( 35) = ( 0.0000000 0.0000000 0.6428419), wk = 0.0030395 k( 36) = ( 0.0000000 0.0000000 0.6617490), wk = 0.0030395 k( 37) = ( 0.0000000 0.0000000 0.6806561), wk = 0.0030395 k( 38) = ( 0.0000000 0.0000000 0.6995632), wk = 0.0030395 k( 39) = ( 0.0000000 0.0000000 0.7184703), wk = 0.0030395 k( 40) = ( 0.0000000 0.0000000 0.7373774), wk = 0.0030395 k( 41) = ( 0.0000000 0.0000000 0.7562846), wk = 0.0030395 k( 42) = ( 0.0000000 0.0000000 0.7751917), wk = 0.0030395 k( 43) = ( 0.0000000 0.0000000 0.7940988), wk = 0.0030395 k( 44) = ( 0.0000000 0.0000000 0.8130059), wk = 0.0030395 k( 45) = ( 0.0000000 0.0000000 0.8319130), wk = 0.0030395 k( 46) = ( 0.0000000 0.0000000 0.8508201), wk = 0.0030395 k( 47) = ( 0.0000000 0.0000000 0.8697272), wk = 0.0030395 k( 48) = ( 0.0000000 0.0000000 0.8886344), wk = 0.0030395 k( 49) = ( 0.0000000 0.0000000 0.9075415), wk = 0.0030395 k( 50) = ( 0.0000000 0.0000000 0.9264486), wk = 0.0030395 k( 51) = ( 0.0000000 0.0000000 0.9453557), wk = 0.0030395 k( 52) = ( 0.0000000 0.0000000 0.9453557), wk = 0.0030395 k( 53) = ( -0.0097095 0.0155801 0.9453557), wk = 0.0030395 k( 54) = ( -0.0194191 0.0311601 0.9453557), wk = 0.0030395 k( 55) = ( -0.0291286 0.0467402 0.9453557), wk = 0.0030395 k( 56) = ( -0.0388381 0.0623202 0.9453557), wk = 0.0030395 k( 57) = ( -0.0485477 0.0779003 0.9453557), wk = 0.0030395 k( 58) = ( -0.0582572 0.0934804 0.9453557), wk = 0.0030395 k( 59) = ( -0.0679667 0.1090604 0.9453557), wk = 0.0030395 k( 60) = ( -0.0776763 0.1246405 0.9453557), wk = 0.0030395 k( 61) = ( -0.0873858 0.1402205 0.9453557), wk = 0.0030395 k( 62) = ( -0.0970953 0.1558006 0.9453557), wk = 0.0030395 k( 63) = ( -0.0970953 0.1558006 0.9453557), wk = 0.0030395 k( 64) = ( -0.1040419 0.1669473 0.9322216), wk = 0.0030395 k( 65) = ( -0.1109886 0.1780939 0.9190875), wk = 0.0030395 k( 66) = ( -0.1179352 0.1892406 0.9059535), wk = 0.0030395 k( 67) = ( -0.1248818 0.2003873 0.8928194), wk = 0.0030395 k( 68) = ( -0.1318285 0.2115340 0.8796853), wk = 0.0030395 k( 69) = ( -0.1387751 0.2226806 0.8665512), wk = 0.0030395 k( 70) = ( -0.1457217 0.2338273 0.8534171), wk = 0.0030395 k( 71) = ( -0.1526684 0.2449740 0.8402831), wk = 0.0030395 k( 72) = ( -0.1596150 0.2561207 0.8271490), wk = 0.0030395 k( 73) = ( -0.1665616 0.2672673 0.8140149), wk = 0.0030395 k( 74) = ( -0.1735083 0.2784140 0.8008808), wk = 0.0030395 k( 75) = ( -0.1804549 0.2895607 0.7877468), wk = 0.0030395 k( 76) = ( -0.1874015 0.3007073 0.7746127), wk = 0.0030395 k( 77) = ( -0.1943482 0.3118540 0.7614786), wk = 0.0030395 k( 78) = ( -0.2012948 0.3230007 0.7483445), wk = 0.0030395 k( 79) = ( -0.2082414 0.3341473 0.7352105), wk = 0.0030395 k( 80) = ( -0.2151881 0.3452940 0.7220764), wk = 0.0030395 k( 81) = ( -0.2221347 0.3564407 0.7089423), wk = 0.0030395 k( 82) = ( -0.2290813 0.3675874 0.6958082), wk = 0.0030395 k( 83) = ( -0.2360280 0.3787340 0.6826741), wk = 0.0030395 k( 84) = ( -0.2429746 0.3898807 0.6695401), wk = 0.0030395 k( 85) = ( -0.2499212 0.4010274 0.6564060), wk = 0.0030395 k( 86) = ( -0.2568679 0.4121740 0.6432719), wk = 0.0030395 k( 87) = ( -0.2638145 0.4233207 0.6301378), wk = 0.0030395 k( 88) = ( -0.2707611 0.4344674 0.6170038), wk = 0.0030395 k( 89) = ( -0.2777078 0.4456141 0.6038697), wk = 0.0030395 k( 90) = ( -0.2846544 0.4567607 0.5907356), wk = 0.0030395 k( 91) = ( -0.2916010 0.4679074 0.5776015), wk = 0.0030395 k( 92) = ( -0.2985477 0.4790541 0.5644675), wk = 0.0030395 k( 93) = ( -0.2985477 0.4790541 0.5644675), wk = 0.0030395 k( 94) = ( -0.2914394 0.4676480 0.5510278), wk = 0.0030395 k( 95) = ( -0.2843311 0.4562420 0.5375880), wk = 0.0030395 k( 96) = ( -0.2772228 0.4448359 0.5241483), wk = 0.0030395 k( 97) = ( -0.2701146 0.4334299 0.5107087), wk = 0.0030395 k( 98) = ( -0.2630063 0.4220238 0.4972689), wk = 0.0030395 k( 99) = ( -0.2558980 0.4106178 0.4838292), wk = 0.0030395 k( 100) = ( -0.2487897 0.3992117 0.4703895), wk = 0.0030395 k( 101) = ( -0.2416814 0.3878057 0.4569498), wk = 0.0030395 k( 102) = ( -0.2345732 0.3763996 0.4435101), wk = 0.0030395 k( 103) = ( -0.2274649 0.3649936 0.4300704), wk = 0.0030395 k( 104) = ( -0.2203566 0.3535875 0.4166307), wk = 0.0030395 k( 105) = ( -0.2132483 0.3421815 0.4031910), wk = 0.0030395 k( 106) = ( -0.2061400 0.3307754 0.3897513), wk = 0.0030395 k( 107) = ( -0.1990318 0.3193694 0.3763116), wk = 0.0030395 k( 108) = ( -0.1919235 0.3079633 0.3628719), wk = 0.0030395 k( 109) = ( -0.1848152 0.2965573 0.3494322), wk = 0.0030395 k( 110) = ( -0.1777069 0.2851512 0.3359925), wk = 0.0030395 k( 111) = ( -0.1705987 0.2737452 0.3225528), wk = 0.0030395 k( 112) = ( -0.1634904 0.2623391 0.3091131), wk = 0.0030395 k( 113) = ( -0.1563821 0.2509331 0.2956734), wk = 0.0030395 k( 114) = ( -0.1492738 0.2395270 0.2822337), wk = 0.0030395 k( 115) = ( -0.1421656 0.2281210 0.2687940), wk = 0.0030395 k( 116) = ( -0.1350573 0.2167149 0.2553543), wk = 0.0030395 k( 117) = ( -0.1279490 0.2053089 0.2419146), wk = 0.0030395 k( 118) = ( -0.1208407 0.1939028 0.2284749), wk = 0.0030395 k( 119) = ( -0.1137324 0.1824968 0.2150352), wk = 0.0030395 k( 120) = ( -0.1066242 0.1710907 0.2015955), wk = 0.0030395 k( 121) = ( -0.0995159 0.1596847 0.1881558), wk = 0.0030395 k( 122) = ( -0.0924076 0.1482786 0.1747161), wk = 0.0030395 k( 123) = ( -0.0852993 0.1368726 0.1612764), wk = 0.0030395 k( 124) = ( -0.0781910 0.1254665 0.1478367), wk = 0.0030395 k( 125) = ( -0.0710828 0.1140605 0.1343970), wk = 0.0030395 k( 126) = ( -0.0639745 0.1026544 0.1209573), wk = 0.0030395 k( 127) = ( -0.0568662 0.0912484 0.1075176), wk = 0.0030395 k( 128) = ( -0.0497579 0.0798423 0.0940779), wk = 0.0030395 k( 129) = ( -0.0426497 0.0684363 0.0806382), wk = 0.0030395 k( 130) = ( -0.0355414 0.0570303 0.0671985), wk = 0.0030395 k( 131) = ( -0.0284331 0.0456242 0.0537588), wk = 0.0030395 k( 132) = ( -0.0213248 0.0342181 0.0403191), wk = 0.0030395 k( 133) = ( -0.0142166 0.0228121 0.0268794), wk = 0.0030395 k( 134) = ( -0.0071083 0.0114061 0.0134397), wk = 0.0030395 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 137) = ( 0.0161290 0.0100517 0.0000000), wk = 0.0030395 k( 138) = ( 0.0322581 0.0201033 0.0000000), wk = 0.0030395 k( 139) = ( 0.0483871 0.0301550 0.0000000), wk = 0.0030395 k( 140) = ( 0.0645161 0.0402066 0.0000000), wk = 0.0030395 k( 141) = ( 0.0806452 0.0502583 0.0000000), wk = 0.0030395 k( 142) = ( 0.0967742 0.0603099 0.0000000), wk = 0.0030395 k( 143) = ( 0.1129032 0.0703616 0.0000000), wk = 0.0030395 k( 144) = ( 0.1290323 0.0804132 0.0000000), wk = 0.0030395 k( 145) = ( 0.1451613 0.0904649 0.0000000), wk = 0.0030395 k( 146) = ( 0.1612903 0.1005165 0.0000000), wk = 0.0030395 k( 147) = ( 0.1774194 0.1105682 0.0000000), wk = 0.0030395 k( 148) = ( 0.1935484 0.1206198 0.0000000), wk = 0.0030395 k( 149) = ( 0.2096774 0.1306715 0.0000000), wk = 0.0030395 k( 150) = ( 0.2258064 0.1407231 0.0000000), wk = 0.0030395 k( 151) = ( 0.2419355 0.1507748 0.0000000), wk = 0.0030395 k( 152) = ( 0.2580645 0.1608264 0.0000000), wk = 0.0030395 k( 153) = ( 0.2741936 0.1708781 0.0000000), wk = 0.0030395 k( 154) = ( 0.2903226 0.1809297 0.0000000), wk = 0.0030395 k( 155) = ( 0.3064516 0.1909814 0.0000000), wk = 0.0030395 k( 156) = ( 0.3225807 0.2010330 0.0000000), wk = 0.0030395 k( 157) = ( 0.3387097 0.2110847 0.0000000), wk = 0.0030395 k( 158) = ( 0.3548387 0.2211363 0.0000000), wk = 0.0030395 k( 159) = ( 0.3709677 0.2311880 0.0000000), wk = 0.0030395 k( 160) = ( 0.3870968 0.2412396 0.0000000), wk = 0.0030395 k( 161) = ( 0.4032258 0.2512913 0.0000000), wk = 0.0030395 k( 162) = ( 0.4193548 0.2613430 0.0000000), wk = 0.0030395 k( 163) = ( 0.4354839 0.2713946 0.0000000), wk = 0.0030395 k( 164) = ( 0.4516129 0.2814463 0.0000000), wk = 0.0030395 k( 165) = ( 0.4677419 0.2914979 0.0000000), wk = 0.0030395 k( 166) = ( 0.4838710 0.3015496 0.0000000), wk = 0.0030395 k( 167) = ( 0.5000000 0.3116012 0.0000000), wk = 0.0030395 k( 168) = ( 0.5000000 0.3116012 0.0000000), wk = 0.0030395 k( 169) = ( 0.4930534 0.3227479 0.0131341), wk = 0.0030395 k( 170) = ( 0.4861067 0.3338946 0.0262682), wk = 0.0030395 k( 171) = ( 0.4791601 0.3450412 0.0394022), wk = 0.0030395 k( 172) = ( 0.4722135 0.3561879 0.0525363), wk = 0.0030395 k( 173) = ( 0.4652668 0.3673346 0.0656704), wk = 0.0030395 k( 174) = ( 0.4583202 0.3784812 0.0788045), wk = 0.0030395 k( 175) = ( 0.4513736 0.3896279 0.0919385), wk = 0.0030395 k( 176) = ( 0.4444269 0.4007746 0.1050726), wk = 0.0030395 k( 177) = ( 0.4374803 0.4119212 0.1182067), wk = 0.0030395 k( 178) = ( 0.4305337 0.4230679 0.1313408), wk = 0.0030395 k( 179) = ( 0.4235870 0.4342146 0.1444749), wk = 0.0030395 k( 180) = ( 0.4166404 0.4453613 0.1576089), wk = 0.0030395 k( 181) = ( 0.4096938 0.4565079 0.1707430), wk = 0.0030395 k( 182) = ( 0.4027471 0.4676546 0.1838771), wk = 0.0030395 k( 183) = ( 0.3958005 0.4788013 0.1970112), wk = 0.0030395 k( 184) = ( 0.3888539 0.4899480 0.2101452), wk = 0.0030395 k( 185) = ( 0.3819072 0.5010946 0.2232793), wk = 0.0030395 k( 186) = ( 0.3749606 0.5122413 0.2364134), wk = 0.0030395 k( 187) = ( 0.3680140 0.5233880 0.2495475), wk = 0.0030395 k( 188) = ( 0.3610674 0.5345346 0.2626815), wk = 0.0030395 k( 189) = ( 0.3541207 0.5456813 0.2758156), wk = 0.0030395 k( 190) = ( 0.3471741 0.5568280 0.2889497), wk = 0.0030395 k( 191) = ( 0.3402274 0.5679747 0.3020838), wk = 0.0030395 k( 192) = ( 0.3332808 0.5791213 0.3152179), wk = 0.0030395 k( 193) = ( 0.3263342 0.5902680 0.3283519), wk = 0.0030395 k( 194) = ( 0.3193876 0.6014147 0.3414860), wk = 0.0030395 k( 195) = ( 0.3124409 0.6125613 0.3546201), wk = 0.0030395 k( 196) = ( 0.3054943 0.6237080 0.3677542), wk = 0.0030395 k( 197) = ( 0.2985477 0.6348547 0.3808882), wk = 0.0030395 k( 198) = ( 0.2985477 0.6348547 0.3808882), wk = 0.0030395 k( 199) = ( 0.2809860 0.6302723 0.3862876), wk = 0.0030395 k( 200) = ( 0.2634244 0.6256899 0.3916870), wk = 0.0030395 k( 201) = ( 0.2458628 0.6211076 0.3970864), wk = 0.0030395 k( 202) = ( 0.2283012 0.6165252 0.4024858), wk = 0.0030395 k( 203) = ( 0.2107395 0.6119428 0.4078852), wk = 0.0030395 k( 204) = ( 0.1931779 0.6073605 0.4132846), wk = 0.0030395 k( 205) = ( 0.1756163 0.6027781 0.4186840), wk = 0.0030395 k( 206) = ( 0.1580546 0.5981957 0.4240833), wk = 0.0030395 k( 207) = ( 0.1404930 0.5936133 0.4294827), wk = 0.0030395 k( 208) = ( 0.1229314 0.5890310 0.4348821), wk = 0.0030395 k( 209) = ( 0.1053698 0.5844486 0.4402815), wk = 0.0030395 k( 210) = ( 0.0878081 0.5798662 0.4456809), wk = 0.0030395 k( 211) = ( 0.0702465 0.5752839 0.4510803), wk = 0.0030395 k( 212) = ( 0.0526849 0.5707015 0.4564797), wk = 0.0030395 k( 213) = ( 0.0351233 0.5661191 0.4618791), wk = 0.0030395 k( 214) = ( 0.0175616 0.5615367 0.4672785), wk = 0.0030395 k( 215) = ( 0.0000000 0.5569544 0.4726778), wk = 0.0030395 k( 216) = ( 0.0000000 0.5569544 0.4726778), wk = 0.0030395 k( 217) = ( 0.0071429 0.5454928 0.4861829), wk = 0.0030395 k( 218) = ( 0.0142857 0.5340313 0.4996880), wk = 0.0030395 k( 219) = ( 0.0214286 0.5225698 0.5131931), wk = 0.0030395 k( 220) = ( 0.0285714 0.5111082 0.5266982), wk = 0.0030395 k( 221) = ( 0.0357143 0.4996467 0.5402033), wk = 0.0030395 k( 222) = ( 0.0428571 0.4881852 0.5537083), wk = 0.0030395 k( 223) = ( 0.0500000 0.4767236 0.5672134), wk = 0.0030395 k( 224) = ( 0.0571429 0.4652621 0.5807185), wk = 0.0030395 k( 225) = ( 0.0642857 0.4538006 0.5942236), wk = 0.0030395 k( 226) = ( 0.0714286 0.4423390 0.6077287), wk = 0.0030395 k( 227) = ( 0.0785714 0.4308775 0.6212337), wk = 0.0030395 k( 228) = ( 0.0857143 0.4194159 0.6347388), wk = 0.0030395 k( 229) = ( 0.0928571 0.4079544 0.6482439), wk = 0.0030395 k( 230) = ( 0.1000000 0.3964929 0.6617490), wk = 0.0030395 k( 231) = ( 0.1071429 0.3850313 0.6752541), wk = 0.0030395 k( 232) = ( 0.1142857 0.3735698 0.6887591), wk = 0.0030395 k( 233) = ( 0.1214286 0.3621083 0.7022642), wk = 0.0030395 k( 234) = ( 0.1285714 0.3506467 0.7157693), wk = 0.0030395 k( 235) = ( 0.1357143 0.3391852 0.7292744), wk = 0.0030395 k( 236) = ( 0.1428571 0.3277237 0.7427795), wk = 0.0030395 k( 237) = ( 0.1500000 0.3162621 0.7562846), wk = 0.0030395 k( 238) = ( 0.1571429 0.3048006 0.7697896), wk = 0.0030395 k( 239) = ( 0.1642857 0.2933390 0.7832947), wk = 0.0030395 k( 240) = ( 0.1714286 0.2818775 0.7967998), wk = 0.0030395 k( 241) = ( 0.1785714 0.2704160 0.8103049), wk = 0.0030395 k( 242) = ( 0.1857143 0.2589544 0.8238100), wk = 0.0030395 k( 243) = ( 0.1928571 0.2474929 0.8373150), wk = 0.0030395 k( 244) = ( 0.2000000 0.2360314 0.8508201), wk = 0.0030395 k( 245) = ( 0.2071429 0.2245698 0.8643252), wk = 0.0030395 k( 246) = ( 0.2142857 0.2131083 0.8778303), wk = 0.0030395 k( 247) = ( 0.2214286 0.2016468 0.8913354), wk = 0.0030395 k( 248) = ( 0.2285714 0.1901852 0.9048405), wk = 0.0030395 k( 249) = ( 0.2357143 0.1787237 0.9183455), wk = 0.0030395 k( 250) = ( 0.2428571 0.1672621 0.9318506), wk = 0.0030395 k( 251) = ( 0.2500000 0.1558006 0.9453557), wk = 0.0030395 k( 252) = ( 0.2500000 0.1558006 0.9453557), wk = 0.0030395 k( 253) = ( 0.2631579 0.1640006 0.9356936), wk = 0.0030395 k( 254) = ( 0.2763158 0.1722007 0.9260316), wk = 0.0030395 k( 255) = ( 0.2894737 0.1804007 0.9163695), wk = 0.0030395 k( 256) = ( 0.3026316 0.1886007 0.9067074), wk = 0.0030395 k( 257) = ( 0.3157895 0.1968008 0.8970454), wk = 0.0030395 k( 258) = ( 0.3289474 0.2050008 0.8873833), wk = 0.0030395 k( 259) = ( 0.3421053 0.2132008 0.8777212), wk = 0.0030395 k( 260) = ( 0.3552632 0.2214009 0.8680592), wk = 0.0030395 k( 261) = ( 0.3684211 0.2296009 0.8583971), wk = 0.0030395 k( 262) = ( 0.3815789 0.2378009 0.8487351), wk = 0.0030395 k( 263) = ( 0.3947368 0.2460010 0.8390730), wk = 0.0030395 k( 264) = ( 0.4078947 0.2542010 0.8294109), wk = 0.0030395 k( 265) = ( 0.4210526 0.2624010 0.8197489), wk = 0.0030395 k( 266) = ( 0.4342105 0.2706011 0.8100868), wk = 0.0030395 k( 267) = ( 0.4473684 0.2788011 0.8004247), wk = 0.0030395 k( 268) = ( 0.4605263 0.2870011 0.7907627), wk = 0.0030395 k( 269) = ( 0.4736842 0.2952011 0.7811006), wk = 0.0030395 k( 270) = ( 0.4868421 0.3034012 0.7714385), wk = 0.0030395 k( 271) = ( 0.5000000 0.3116012 0.7617765), wk = 0.0030395 k( 272) = ( 0.5000000 0.3116012 0.7617765), wk = 0.0030395 k( 273) = ( 0.5000000 0.3116012 0.7427321), wk = 0.0030395 k( 274) = ( 0.5000000 0.3116012 0.7236876), wk = 0.0030395 k( 275) = ( 0.5000000 0.3116012 0.7046432), wk = 0.0030395 k( 276) = ( 0.5000000 0.3116012 0.6855988), wk = 0.0030395 k( 277) = ( 0.5000000 0.3116012 0.6665544), wk = 0.0030395 k( 278) = ( 0.5000000 0.3116012 0.6475100), wk = 0.0030395 k( 279) = ( 0.5000000 0.3116012 0.6284656), wk = 0.0030395 k( 280) = ( 0.5000000 0.3116012 0.6094212), wk = 0.0030395 k( 281) = ( 0.5000000 0.3116012 0.5903768), wk = 0.0030395 k( 282) = ( 0.5000000 0.3116012 0.5713323), wk = 0.0030395 k( 283) = ( 0.5000000 0.3116012 0.5522880), wk = 0.0030395 k( 284) = ( 0.5000000 0.3116012 0.5332435), wk = 0.0030395 k( 285) = ( 0.5000000 0.3116012 0.5141991), wk = 0.0030395 k( 286) = ( 0.5000000 0.3116012 0.4951547), wk = 0.0030395 k( 287) = ( 0.5000000 0.3116012 0.4761103), wk = 0.0030395 k( 288) = ( 0.5000000 0.3116012 0.4570659), wk = 0.0030395 k( 289) = ( 0.5000000 0.3116012 0.4380215), wk = 0.0030395 k( 290) = ( 0.5000000 0.3116012 0.4189771), wk = 0.0030395 k( 291) = ( 0.5000000 0.3116012 0.3999326), wk = 0.0030395 k( 292) = ( 0.5000000 0.3116012 0.3808882), wk = 0.0030395 k( 293) = ( 0.5000000 0.3116012 0.3618438), wk = 0.0030395 k( 294) = ( 0.5000000 0.3116012 0.3427994), wk = 0.0030395 k( 295) = ( 0.5000000 0.3116012 0.3237550), wk = 0.0030395 k( 296) = ( 0.5000000 0.3116012 0.3047106), wk = 0.0030395 k( 297) = ( 0.5000000 0.3116012 0.2856662), wk = 0.0030395 k( 298) = ( 0.5000000 0.3116012 0.2666218), wk = 0.0030395 k( 299) = ( 0.5000000 0.3116012 0.2475773), wk = 0.0030395 k( 300) = ( 0.5000000 0.3116012 0.2285330), wk = 0.0030395 k( 301) = ( 0.5000000 0.3116012 0.2094885), wk = 0.0030395 k( 302) = ( 0.5000000 0.3116012 0.1904441), wk = 0.0030395 k( 303) = ( 0.5000000 0.3116012 0.1713997), wk = 0.0030395 k( 304) = ( 0.5000000 0.3116012 0.1523553), wk = 0.0030395 k( 305) = ( 0.5000000 0.3116012 0.1333109), wk = 0.0030395 k( 306) = ( 0.5000000 0.3116012 0.1142665), wk = 0.0030395 k( 307) = ( 0.5000000 0.3116012 0.0952221), wk = 0.0030395 k( 308) = ( 0.5000000 0.3116012 0.0761777), wk = 0.0030395 k( 309) = ( 0.5000000 0.3116012 0.0571332), wk = 0.0030395 k( 310) = ( 0.5000000 0.3116012 0.0380888), wk = 0.0030395 k( 311) = ( 0.5000000 0.3116012 0.0190444), wk = 0.0030395 k( 312) = ( 0.5000000 0.3116012 0.0000000), wk = 0.0030395 k( 313) = ( 0.0000000 0.0000000 0.9453557), wk = 0.0030395 k( 314) = ( 0.0156250 0.0097375 0.9453557), wk = 0.0030395 k( 315) = ( 0.0312500 0.0194751 0.9453557), wk = 0.0030395 k( 316) = ( 0.0468750 0.0292126 0.9453557), wk = 0.0030395 k( 317) = ( 0.0625000 0.0389502 0.9453557), wk = 0.0030395 k( 318) = ( 0.0781250 0.0486877 0.9453557), wk = 0.0030395 k( 319) = ( 0.0937500 0.0584252 0.9453557), wk = 0.0030395 k( 320) = ( 0.1093750 0.0681628 0.9453557), wk = 0.0030395 k( 321) = ( 0.1250000 0.0779003 0.9453557), wk = 0.0030395 k( 322) = ( 0.1406250 0.0876378 0.9453557), wk = 0.0030395 k( 323) = ( 0.1562500 0.0973754 0.9453557), wk = 0.0030395 k( 324) = ( 0.1718750 0.1071129 0.9453557), wk = 0.0030395 k( 325) = ( 0.1875000 0.1168505 0.9453557), wk = 0.0030395 k( 326) = ( 0.2031250 0.1265880 0.9453557), wk = 0.0030395 k( 327) = ( 0.2187500 0.1363255 0.9453557), wk = 0.0030395 k( 328) = ( 0.2343750 0.1460631 0.9453557), wk = 0.0030395 k( 329) = ( 0.2500000 0.1558006 0.9453557), wk = 0.0030395 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 2) = ( 0.0000000 0.0000000 0.0100000), wk = 0.0030395 k( 3) = ( 0.0000000 0.0000000 0.0200000), wk = 0.0030395 k( 4) = ( 0.0000000 0.0000000 0.0300000), wk = 0.0030395 k( 5) = ( 0.0000000 0.0000000 0.0400000), wk = 0.0030395 k( 6) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0030395 k( 7) = ( 0.0000000 0.0000000 0.0600000), wk = 0.0030395 k( 8) = ( 0.0000000 0.0000000 0.0700000), wk = 0.0030395 k( 9) = ( 0.0000000 0.0000000 0.0800000), wk = 0.0030395 k( 10) = ( 0.0000000 0.0000000 0.0900000), wk = 0.0030395 k( 11) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0030395 k( 12) = ( 0.0000000 0.0000000 0.1100000), wk = 0.0030395 k( 13) = ( 0.0000000 0.0000000 0.1200000), wk = 0.0030395 k( 14) = ( 0.0000000 0.0000000 0.1300000), wk = 0.0030395 k( 15) = ( 0.0000000 0.0000000 0.1400000), wk = 0.0030395 k( 16) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0030395 k( 17) = ( 0.0000000 0.0000000 0.1600000), wk = 0.0030395 k( 18) = ( 0.0000000 0.0000000 0.1700000), wk = 0.0030395 k( 19) = ( 0.0000000 0.0000000 0.1800000), wk = 0.0030395 k( 20) = ( 0.0000000 0.0000000 0.1900000), wk = 0.0030395 k( 21) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0030395 k( 22) = ( 0.0000000 0.0000000 0.2100000), wk = 0.0030395 k( 23) = ( 0.0000000 0.0000000 0.2200000), wk = 0.0030395 k( 24) = ( 0.0000000 0.0000000 0.2300000), wk = 0.0030395 k( 25) = ( 0.0000000 0.0000000 0.2400000), wk = 0.0030395 k( 26) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0030395 k( 27) = ( 0.0000000 0.0000000 0.2600000), wk = 0.0030395 k( 28) = ( 0.0000000 0.0000000 0.2700000), wk = 0.0030395 k( 29) = ( 0.0000000 0.0000000 0.2800000), wk = 0.0030395 k( 30) = ( 0.0000000 0.0000000 0.2900000), wk = 0.0030395 k( 31) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0030395 k( 32) = ( 0.0000000 0.0000000 0.3100000), wk = 0.0030395 k( 33) = ( 0.0000000 0.0000000 0.3200000), wk = 0.0030395 k( 34) = ( 0.0000000 0.0000000 0.3300000), wk = 0.0030395 k( 35) = ( 0.0000000 0.0000000 0.3400000), wk = 0.0030395 k( 36) = ( 0.0000000 0.0000000 0.3500000), wk = 0.0030395 k( 37) = ( 0.0000000 0.0000000 0.3600000), wk = 0.0030395 k( 38) = ( 0.0000000 0.0000000 0.3700000), wk = 0.0030395 k( 39) = ( 0.0000000 0.0000000 0.3800000), wk = 0.0030395 k( 40) = ( 0.0000000 0.0000000 0.3900000), wk = 0.0030395 k( 41) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0030395 k( 42) = ( 0.0000000 0.0000000 0.4100000), wk = 0.0030395 k( 43) = ( 0.0000000 0.0000000 0.4200000), wk = 0.0030395 k( 44) = ( 0.0000000 0.0000000 0.4300000), wk = 0.0030395 k( 45) = ( 0.0000000 0.0000000 0.4400000), wk = 0.0030395 k( 46) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0030395 k( 47) = ( 0.0000000 0.0000000 0.4600000), wk = 0.0030395 k( 48) = ( 0.0000000 0.0000000 0.4700000), wk = 0.0030395 k( 49) = ( 0.0000000 0.0000000 0.4800000), wk = 0.0030395 k( 50) = ( 0.0000000 0.0000000 0.4900000), wk = 0.0030395 k( 51) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030395 k( 52) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030395 k( 53) = ( -0.0097095 0.0097095 0.5000000), wk = 0.0030395 k( 54) = ( -0.0194191 0.0194191 0.5000000), wk = 0.0030395 k( 55) = ( -0.0291286 0.0291286 0.5000000), wk = 0.0030395 k( 56) = ( -0.0388381 0.0388381 0.5000000), wk = 0.0030395 k( 57) = ( -0.0485477 0.0485477 0.5000000), wk = 0.0030395 k( 58) = ( -0.0582572 0.0582572 0.5000000), wk = 0.0030395 k( 59) = ( -0.0679667 0.0679667 0.5000000), wk = 0.0030395 k( 60) = ( -0.0776763 0.0776763 0.5000000), wk = 0.0030395 k( 61) = ( -0.0873858 0.0873858 0.5000000), wk = 0.0030395 k( 62) = ( -0.0970953 0.0970953 0.5000000), wk = 0.0030395 k( 63) = ( -0.0970953 0.0970953 0.5000000), wk = 0.0030395 k( 64) = ( -0.1040419 0.1040419 0.4930534), wk = 0.0030395 k( 65) = ( -0.1109886 0.1109886 0.4861067), wk = 0.0030395 k( 66) = ( -0.1179352 0.1179352 0.4791601), wk = 0.0030395 k( 67) = ( -0.1248818 0.1248818 0.4722135), wk = 0.0030395 k( 68) = ( -0.1318285 0.1318285 0.4652668), wk = 0.0030395 k( 69) = ( -0.1387751 0.1387751 0.4583202), wk = 0.0030395 k( 70) = ( -0.1457217 0.1457217 0.4513736), wk = 0.0030395 k( 71) = ( -0.1526684 0.1526684 0.4444269), wk = 0.0030395 k( 72) = ( -0.1596150 0.1596150 0.4374803), wk = 0.0030395 k( 73) = ( -0.1665616 0.1665616 0.4305337), wk = 0.0030395 k( 74) = ( -0.1735083 0.1735083 0.4235870), wk = 0.0030395 k( 75) = ( -0.1804549 0.1804549 0.4166404), wk = 0.0030395 k( 76) = ( -0.1874015 0.1874015 0.4096938), wk = 0.0030395 k( 77) = ( -0.1943482 0.1943482 0.4027471), wk = 0.0030395 k( 78) = ( -0.2012948 0.2012948 0.3958005), wk = 0.0030395 k( 79) = ( -0.2082414 0.2082414 0.3888539), wk = 0.0030395 k( 80) = ( -0.2151881 0.2151881 0.3819072), wk = 0.0030395 k( 81) = ( -0.2221347 0.2221347 0.3749606), wk = 0.0030395 k( 82) = ( -0.2290813 0.2290813 0.3680140), wk = 0.0030395 k( 83) = ( -0.2360280 0.2360280 0.3610674), wk = 0.0030395 k( 84) = ( -0.2429746 0.2429746 0.3541207), wk = 0.0030395 k( 85) = ( -0.2499212 0.2499212 0.3471741), wk = 0.0030395 k( 86) = ( -0.2568679 0.2568679 0.3402274), wk = 0.0030395 k( 87) = ( -0.2638145 0.2638145 0.3332808), wk = 0.0030395 k( 88) = ( -0.2707611 0.2707611 0.3263342), wk = 0.0030395 k( 89) = ( -0.2777078 0.2777078 0.3193876), wk = 0.0030395 k( 90) = ( -0.2846544 0.2846544 0.3124409), wk = 0.0030395 k( 91) = ( -0.2916010 0.2916010 0.3054943), wk = 0.0030395 k( 92) = ( -0.2985477 0.2985477 0.2985477), wk = 0.0030395 k( 93) = ( -0.2985477 0.2985477 0.2985477), wk = 0.0030395 k( 94) = ( -0.2914394 0.2914394 0.2914394), wk = 0.0030395 k( 95) = ( -0.2843311 0.2843311 0.2843311), wk = 0.0030395 k( 96) = ( -0.2772228 0.2772228 0.2772228), wk = 0.0030395 k( 97) = ( -0.2701146 0.2701146 0.2701146), wk = 0.0030395 k( 98) = ( -0.2630063 0.2630063 0.2630063), wk = 0.0030395 k( 99) = ( -0.2558980 0.2558980 0.2558980), wk = 0.0030395 k( 100) = ( -0.2487897 0.2487897 0.2487897), wk = 0.0030395 k( 101) = ( -0.2416814 0.2416814 0.2416814), wk = 0.0030395 k( 102) = ( -0.2345732 0.2345732 0.2345732), wk = 0.0030395 k( 103) = ( -0.2274649 0.2274649 0.2274649), wk = 0.0030395 k( 104) = ( -0.2203566 0.2203566 0.2203566), wk = 0.0030395 k( 105) = ( -0.2132483 0.2132483 0.2132483), wk = 0.0030395 k( 106) = ( -0.2061400 0.2061400 0.2061401), wk = 0.0030395 k( 107) = ( -0.1990318 0.1990318 0.1990318), wk = 0.0030395 k( 108) = ( -0.1919235 0.1919235 0.1919235), wk = 0.0030395 k( 109) = ( -0.1848152 0.1848152 0.1848152), wk = 0.0030395 k( 110) = ( -0.1777069 0.1777069 0.1777069), wk = 0.0030395 k( 111) = ( -0.1705987 0.1705987 0.1705987), wk = 0.0030395 k( 112) = ( -0.1634904 0.1634904 0.1634904), wk = 0.0030395 k( 113) = ( -0.1563821 0.1563821 0.1563821), wk = 0.0030395 k( 114) = ( -0.1492738 0.1492738 0.1492738), wk = 0.0030395 k( 115) = ( -0.1421656 0.1421656 0.1421656), wk = 0.0030395 k( 116) = ( -0.1350573 0.1350573 0.1350573), wk = 0.0030395 k( 117) = ( -0.1279490 0.1279490 0.1279490), wk = 0.0030395 k( 118) = ( -0.1208407 0.1208407 0.1208407), wk = 0.0030395 k( 119) = ( -0.1137324 0.1137324 0.1137324), wk = 0.0030395 k( 120) = ( -0.1066242 0.1066242 0.1066242), wk = 0.0030395 k( 121) = ( -0.0995159 0.0995159 0.0995159), wk = 0.0030395 k( 122) = ( -0.0924076 0.0924076 0.0924076), wk = 0.0030395 k( 123) = ( -0.0852993 0.0852993 0.0852993), wk = 0.0030395 k( 124) = ( -0.0781910 0.0781910 0.0781911), wk = 0.0030395 k( 125) = ( -0.0710828 0.0710828 0.0710828), wk = 0.0030395 k( 126) = ( -0.0639745 0.0639745 0.0639745), wk = 0.0030395 k( 127) = ( -0.0568662 0.0568662 0.0568662), wk = 0.0030395 k( 128) = ( -0.0497579 0.0497579 0.0497579), wk = 0.0030395 k( 129) = ( -0.0426497 0.0426497 0.0426497), wk = 0.0030395 k( 130) = ( -0.0355414 0.0355414 0.0355414), wk = 0.0030395 k( 131) = ( -0.0284331 0.0284331 0.0284331), wk = 0.0030395 k( 132) = ( -0.0213248 0.0213248 0.0213248), wk = 0.0030395 k( 133) = ( -0.0142166 0.0142166 0.0142166), wk = 0.0030395 k( 134) = ( -0.0071083 0.0071083 0.0071083), wk = 0.0030395 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 137) = ( 0.0161290 0.0161290 -0.0161290), wk = 0.0030395 k( 138) = ( 0.0322581 0.0322581 -0.0322581), wk = 0.0030395 k( 139) = ( 0.0483871 0.0483871 -0.0483871), wk = 0.0030395 k( 140) = ( 0.0645161 0.0645161 -0.0645161), wk = 0.0030395 k( 141) = ( 0.0806452 0.0806452 -0.0806452), wk = 0.0030395 k( 142) = ( 0.0967742 0.0967742 -0.0967742), wk = 0.0030395 k( 143) = ( 0.1129032 0.1129032 -0.1129032), wk = 0.0030395 k( 144) = ( 0.1290323 0.1290323 -0.1290323), wk = 0.0030395 k( 145) = ( 0.1451613 0.1451613 -0.1451613), wk = 0.0030395 k( 146) = ( 0.1612903 0.1612903 -0.1612903), wk = 0.0030395 k( 147) = ( 0.1774194 0.1774194 -0.1774194), wk = 0.0030395 k( 148) = ( 0.1935484 0.1935484 -0.1935484), wk = 0.0030395 k( 149) = ( 0.2096774 0.2096774 -0.2096774), wk = 0.0030395 k( 150) = ( 0.2258064 0.2258064 -0.2258064), wk = 0.0030395 k( 151) = ( 0.2419355 0.2419355 -0.2419355), wk = 0.0030395 k( 152) = ( 0.2580645 0.2580645 -0.2580645), wk = 0.0030395 k( 153) = ( 0.2741936 0.2741936 -0.2741936), wk = 0.0030395 k( 154) = ( 0.2903226 0.2903226 -0.2903226), wk = 0.0030395 k( 155) = ( 0.3064516 0.3064516 -0.3064516), wk = 0.0030395 k( 156) = ( 0.3225807 0.3225807 -0.3225807), wk = 0.0030395 k( 157) = ( 0.3387097 0.3387097 -0.3387097), wk = 0.0030395 k( 158) = ( 0.3548387 0.3548387 -0.3548387), wk = 0.0030395 k( 159) = ( 0.3709677 0.3709677 -0.3709677), wk = 0.0030395 k( 160) = ( 0.3870968 0.3870968 -0.3870968), wk = 0.0030395 k( 161) = ( 0.4032258 0.4032258 -0.4032258), wk = 0.0030395 k( 162) = ( 0.4193548 0.4193548 -0.4193548), wk = 0.0030395 k( 163) = ( 0.4354839 0.4354839 -0.4354839), wk = 0.0030395 k( 164) = ( 0.4516129 0.4516129 -0.4516129), wk = 0.0030395 k( 165) = ( 0.4677419 0.4677419 -0.4677419), wk = 0.0030395 k( 166) = ( 0.4838710 0.4838710 -0.4838710), wk = 0.0030395 k( 167) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030395 k( 168) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030395 k( 169) = ( 0.4930534 0.5069466 -0.4930534), wk = 0.0030395 k( 170) = ( 0.4861067 0.5138933 -0.4861067), wk = 0.0030395 k( 171) = ( 0.4791601 0.5208399 -0.4791601), wk = 0.0030395 k( 172) = ( 0.4722135 0.5277865 -0.4722135), wk = 0.0030395 k( 173) = ( 0.4652668 0.5347332 -0.4652668), wk = 0.0030395 k( 174) = ( 0.4583202 0.5416798 -0.4583202), wk = 0.0030395 k( 175) = ( 0.4513736 0.5486264 -0.4513736), wk = 0.0030395 k( 176) = ( 0.4444269 0.5555731 -0.4444269), wk = 0.0030395 k( 177) = ( 0.4374803 0.5625197 -0.4374803), wk = 0.0030395 k( 178) = ( 0.4305337 0.5694663 -0.4305337), wk = 0.0030395 k( 179) = ( 0.4235870 0.5764130 -0.4235870), wk = 0.0030395 k( 180) = ( 0.4166404 0.5833596 -0.4166404), wk = 0.0030395 k( 181) = ( 0.4096938 0.5903062 -0.4096938), wk = 0.0030395 k( 182) = ( 0.4027471 0.5972529 -0.4027471), wk = 0.0030395 k( 183) = ( 0.3958005 0.6041995 -0.3958005), wk = 0.0030395 k( 184) = ( 0.3888539 0.6111461 -0.3888539), wk = 0.0030395 k( 185) = ( 0.3819072 0.6180928 -0.3819073), wk = 0.0030395 k( 186) = ( 0.3749606 0.6250394 -0.3749606), wk = 0.0030395 k( 187) = ( 0.3680140 0.6319860 -0.3680140), wk = 0.0030395 k( 188) = ( 0.3610674 0.6389327 -0.3610674), wk = 0.0030395 k( 189) = ( 0.3541207 0.6458793 -0.3541207), wk = 0.0030395 k( 190) = ( 0.3471741 0.6528259 -0.3471741), wk = 0.0030395 k( 191) = ( 0.3402274 0.6597726 -0.3402275), wk = 0.0030395 k( 192) = ( 0.3332808 0.6667192 -0.3332808), wk = 0.0030395 k( 193) = ( 0.3263342 0.6736658 -0.3263342), wk = 0.0030395 k( 194) = ( 0.3193876 0.6806125 -0.3193876), wk = 0.0030395 k( 195) = ( 0.3124409 0.6875591 -0.3124409), wk = 0.0030395 k( 196) = ( 0.3054943 0.6945057 -0.3054943), wk = 0.0030395 k( 197) = ( 0.2985477 0.7014523 -0.2985477), wk = 0.0030395 k( 198) = ( 0.2985477 0.7014523 -0.2985477), wk = 0.0030395 k( 199) = ( 0.2809860 0.6896022 -0.2809860), wk = 0.0030395 k( 200) = ( 0.2634244 0.6777521 -0.2634244), wk = 0.0030395 k( 201) = ( 0.2458628 0.6659019 -0.2458628), wk = 0.0030395 k( 202) = ( 0.2283012 0.6540518 -0.2283011), wk = 0.0030395 k( 203) = ( 0.2107395 0.6422016 -0.2107395), wk = 0.0030395 k( 204) = ( 0.1931779 0.6303515 -0.1931779), wk = 0.0030395 k( 205) = ( 0.1756163 0.6185014 -0.1756163), wk = 0.0030395 k( 206) = ( 0.1580546 0.6066512 -0.1580546), wk = 0.0030395 k( 207) = ( 0.1404930 0.5948011 -0.1404930), wk = 0.0030395 k( 208) = ( 0.1229314 0.5829510 -0.1229314), wk = 0.0030395 k( 209) = ( 0.1053698 0.5711008 -0.1053698), wk = 0.0030395 k( 210) = ( 0.0878081 0.5592507 -0.0878081), wk = 0.0030395 k( 211) = ( 0.0702465 0.5474005 -0.0702465), wk = 0.0030395 k( 212) = ( 0.0526849 0.5355504 -0.0526849), wk = 0.0030395 k( 213) = ( 0.0351233 0.5237003 -0.0351232), wk = 0.0030395 k( 214) = ( 0.0175616 0.5118501 -0.0175616), wk = 0.0030395 k( 215) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030395 k( 216) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030395 k( 217) = ( 0.0071429 0.4928571 0.0071429), wk = 0.0030395 k( 218) = ( 0.0142857 0.4857143 0.0142857), wk = 0.0030395 k( 219) = ( 0.0214286 0.4785714 0.0214286), wk = 0.0030395 k( 220) = ( 0.0285714 0.4714286 0.0285714), wk = 0.0030395 k( 221) = ( 0.0357143 0.4642857 0.0357143), wk = 0.0030395 k( 222) = ( 0.0428571 0.4571429 0.0428571), wk = 0.0030395 k( 223) = ( 0.0500000 0.4500000 0.0500000), wk = 0.0030395 k( 224) = ( 0.0571429 0.4428571 0.0571429), wk = 0.0030395 k( 225) = ( 0.0642857 0.4357143 0.0642857), wk = 0.0030395 k( 226) = ( 0.0714286 0.4285714 0.0714286), wk = 0.0030395 k( 227) = ( 0.0785714 0.4214286 0.0785714), wk = 0.0030395 k( 228) = ( 0.0857143 0.4142857 0.0857143), wk = 0.0030395 k( 229) = ( 0.0928571 0.4071429 0.0928571), wk = 0.0030395 k( 230) = ( 0.1000000 0.4000000 0.1000000), wk = 0.0030395 k( 231) = ( 0.1071429 0.3928571 0.1071429), wk = 0.0030395 k( 232) = ( 0.1142857 0.3857143 0.1142857), wk = 0.0030395 k( 233) = ( 0.1214286 0.3785714 0.1214286), wk = 0.0030395 k( 234) = ( 0.1285714 0.3714286 0.1285714), wk = 0.0030395 k( 235) = ( 0.1357143 0.3642857 0.1357143), wk = 0.0030395 k( 236) = ( 0.1428571 0.3571429 0.1428571), wk = 0.0030395 k( 237) = ( 0.1500000 0.3500000 0.1500000), wk = 0.0030395 k( 238) = ( 0.1571429 0.3428571 0.1571429), wk = 0.0030395 k( 239) = ( 0.1642857 0.3357143 0.1642857), wk = 0.0030395 k( 240) = ( 0.1714286 0.3285714 0.1714286), wk = 0.0030395 k( 241) = ( 0.1785714 0.3214286 0.1785714), wk = 0.0030395 k( 242) = ( 0.1857143 0.3142857 0.1857143), wk = 0.0030395 k( 243) = ( 0.1928571 0.3071429 0.1928571), wk = 0.0030395 k( 244) = ( 0.2000000 0.3000000 0.2000000), wk = 0.0030395 k( 245) = ( 0.2071429 0.2928571 0.2071429), wk = 0.0030395 k( 246) = ( 0.2142857 0.2857143 0.2142857), wk = 0.0030395 k( 247) = ( 0.2214286 0.2785714 0.2214286), wk = 0.0030395 k( 248) = ( 0.2285714 0.2714286 0.2285714), wk = 0.0030395 k( 249) = ( 0.2357143 0.2642857 0.2357143), wk = 0.0030395 k( 250) = ( 0.2428571 0.2571429 0.2428571), wk = 0.0030395 k( 251) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030395 k( 252) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030395 k( 253) = ( 0.2631579 0.2631579 0.2317318), wk = 0.0030395 k( 254) = ( 0.2763158 0.2763158 0.2134637), wk = 0.0030395 k( 255) = ( 0.2894737 0.2894737 0.1951955), wk = 0.0030395 k( 256) = ( 0.3026316 0.3026316 0.1769273), wk = 0.0030395 k( 257) = ( 0.3157895 0.3157895 0.1586591), wk = 0.0030395 k( 258) = ( 0.3289474 0.3289474 0.1403909), wk = 0.0030395 k( 259) = ( 0.3421053 0.3421053 0.1221228), wk = 0.0030395 k( 260) = ( 0.3552632 0.3552632 0.1038546), wk = 0.0030395 k( 261) = ( 0.3684211 0.3684211 0.0855864), wk = 0.0030395 k( 262) = ( 0.3815789 0.3815790 0.0673183), wk = 0.0030395 k( 263) = ( 0.3947368 0.3947368 0.0490501), wk = 0.0030395 k( 264) = ( 0.4078947 0.4078947 0.0307819), wk = 0.0030395 k( 265) = ( 0.4210526 0.4210526 0.0125137), wk = 0.0030395 k( 266) = ( 0.4342105 0.4342105 -0.0057544), wk = 0.0030395 k( 267) = ( 0.4473684 0.4473684 -0.0240226), wk = 0.0030395 k( 268) = ( 0.4605263 0.4605263 -0.0422908), wk = 0.0030395 k( 269) = ( 0.4736842 0.4736842 -0.0605590), wk = 0.0030395 k( 270) = ( 0.4868421 0.4868421 -0.0788271), wk = 0.0030395 k( 271) = ( 0.5000000 0.5000000 -0.0970953), wk = 0.0030395 k( 272) = ( 0.5000000 0.5000000 -0.0970953), wk = 0.0030395 k( 273) = ( 0.5000000 0.5000000 -0.1071679), wk = 0.0030395 k( 274) = ( 0.5000000 0.5000000 -0.1172406), wk = 0.0030395 k( 275) = ( 0.5000000 0.5000000 -0.1273132), wk = 0.0030395 k( 276) = ( 0.5000000 0.5000000 -0.1373858), wk = 0.0030395 k( 277) = ( 0.5000000 0.5000000 -0.1474584), wk = 0.0030395 k( 278) = ( 0.5000000 0.5000000 -0.1575310), wk = 0.0030395 k( 279) = ( 0.5000000 0.5000000 -0.1676036), wk = 0.0030395 k( 280) = ( 0.5000000 0.5000000 -0.1776763), wk = 0.0030395 k( 281) = ( 0.5000000 0.5000000 -0.1877489), wk = 0.0030395 k( 282) = ( 0.5000000 0.5000000 -0.1978215), wk = 0.0030395 k( 283) = ( 0.5000000 0.5000000 -0.2078941), wk = 0.0030395 k( 284) = ( 0.5000000 0.5000000 -0.2179667), wk = 0.0030395 k( 285) = ( 0.5000000 0.5000000 -0.2280393), wk = 0.0030395 k( 286) = ( 0.5000000 0.5000000 -0.2381120), wk = 0.0030395 k( 287) = ( 0.5000000 0.5000000 -0.2481846), wk = 0.0030395 k( 288) = ( 0.5000000 0.5000000 -0.2582572), wk = 0.0030395 k( 289) = ( 0.5000000 0.5000000 -0.2683298), wk = 0.0030395 k( 290) = ( 0.5000000 0.5000000 -0.2784024), wk = 0.0030395 k( 291) = ( 0.5000000 0.5000000 -0.2884750), wk = 0.0030395 k( 292) = ( 0.5000000 0.5000000 -0.2985477), wk = 0.0030395 k( 293) = ( 0.5000000 0.5000000 -0.3086203), wk = 0.0030395 k( 294) = ( 0.5000000 0.5000000 -0.3186929), wk = 0.0030395 k( 295) = ( 0.5000000 0.5000000 -0.3287655), wk = 0.0030395 k( 296) = ( 0.5000000 0.5000000 -0.3388381), wk = 0.0030395 k( 297) = ( 0.5000000 0.5000000 -0.3489107), wk = 0.0030395 k( 298) = ( 0.5000000 0.5000000 -0.3589834), wk = 0.0030395 k( 299) = ( 0.5000000 0.5000000 -0.3690560), wk = 0.0030395 k( 300) = ( 0.5000000 0.5000000 -0.3791286), wk = 0.0030395 k( 301) = ( 0.5000000 0.5000000 -0.3892012), wk = 0.0030395 k( 302) = ( 0.5000000 0.5000000 -0.3992738), wk = 0.0030395 k( 303) = ( 0.5000000 0.5000000 -0.4093465), wk = 0.0030395 k( 304) = ( 0.5000000 0.5000000 -0.4194191), wk = 0.0030395 k( 305) = ( 0.5000000 0.5000000 -0.4294917), wk = 0.0030395 k( 306) = ( 0.5000000 0.5000000 -0.4395643), wk = 0.0030395 k( 307) = ( 0.5000000 0.5000000 -0.4496369), wk = 0.0030395 k( 308) = ( 0.5000000 0.5000000 -0.4597095), wk = 0.0030395 k( 309) = ( 0.5000000 0.5000000 -0.4697822), wk = 0.0030395 k( 310) = ( 0.5000000 0.5000000 -0.4798548), wk = 0.0030395 k( 311) = ( 0.5000000 0.5000000 -0.4899274), wk = 0.0030395 k( 312) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030395 k( 313) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030395 k( 314) = ( 0.0156250 0.0156250 0.4843750), wk = 0.0030395 k( 315) = ( 0.0312500 0.0312500 0.4687500), wk = 0.0030395 k( 316) = ( 0.0468750 0.0468750 0.4531250), wk = 0.0030395 k( 317) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0030395 k( 318) = ( 0.0781250 0.0781250 0.4218750), wk = 0.0030395 k( 319) = ( 0.0937500 0.0937500 0.4062500), wk = 0.0030395 k( 320) = ( 0.1093750 0.1093750 0.3906250), wk = 0.0030395 k( 321) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0030395 k( 322) = ( 0.1406250 0.1406250 0.3593750), wk = 0.0030395 k( 323) = ( 0.1562500 0.1562500 0.3437500), wk = 0.0030395 k( 324) = ( 0.1718750 0.1718750 0.3281250), wk = 0.0030395 k( 325) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0030395 k( 326) = ( 0.2031250 0.2031250 0.2968750), wk = 0.0030395 k( 327) = ( 0.2187500 0.2187500 0.2812500), wk = 0.0030395 k( 328) = ( 0.2343750 0.2343750 0.2656250), wk = 0.0030395 k( 329) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030395 Dense grid: 53939 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 28437 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 202, 50) NL pseudopotentials 0.26 Mb ( 101, 171) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1499) G-vector shells 0.01 Mb ( 696) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.62 Mb ( 202, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.26 Mb ( 171, 2, 50) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./BaxZnSix2.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 3.7 secs Computing kpt #: 2 total cpu time spent up to now is 4.2 secs Computing kpt #: 3 total cpu time spent up to now is 4.7 secs Computing kpt #: 4 total cpu time spent up to now is 5.3 secs Computing kpt #: 5 total cpu time spent up to now is 5.8 secs Computing kpt #: 6 total cpu time spent up to now is 6.3 secs Computing kpt #: 7 total cpu time spent up to now is 6.9 secs Computing kpt #: 8 total cpu time spent up to now is 7.4 secs Computing kpt #: 9 total cpu time spent up to now is 7.9 secs Computing kpt #: 10 total cpu time spent up to now is 8.4 secs Computing kpt #: 11 total cpu time spent up to now is 9.0 secs Computing kpt #: 12 total cpu time spent up to now is 9.5 secs Computing kpt #: 13 total cpu time spent up to now is 10.0 secs Computing kpt #: 14 total cpu time spent up to now is 10.6 secs Computing kpt #: 15 total cpu time spent up to now is 11.1 secs Computing kpt #: 16 total cpu time spent up to now is 11.6 secs Computing kpt #: 17 total cpu time spent up to now is 12.1 secs Computing kpt #: 18 total cpu time spent up to now is 12.7 secs Computing kpt #: 19 total cpu time spent up to now is 13.2 secs Computing kpt #: 20 total cpu time spent up to now is 13.7 secs Computing kpt #: 21 total cpu time spent up to now is 14.3 secs Computing kpt #: 22 total cpu time spent up to now is 14.8 secs Computing kpt #: 23 total cpu time spent up to now is 15.4 secs Computing kpt #: 24 total cpu time spent up to now is 15.9 secs Computing kpt #: 25 total cpu time spent up to now is 16.5 secs Computing kpt #: 26 total cpu time spent up to now is 17.0 secs Computing kpt #: 27 total cpu time spent up to now is 17.6 secs Computing kpt #: 28 total cpu time spent up to now is 18.2 secs Computing kpt #: 29 total cpu time spent up to now is 18.8 secs Computing kpt #: 30 total cpu time spent up to now is 19.4 secs Computing kpt #: 31 total cpu time spent up to now is 20.0 secs Computing kpt #: 32 total cpu time spent up to now is 20.5 secs Computing kpt #: 33 total cpu time spent up to now is 21.1 secs Computing kpt #: 34 total cpu time spent up to now is 21.7 secs Computing kpt #: 35 total cpu time spent up to now is 22.3 secs Computing kpt #: 36 total cpu time spent up to now is 22.9 secs Computing kpt #: 37 total cpu time spent up to now is 23.5 secs Computing kpt #: 38 total cpu time spent up to now is 24.2 secs Computing kpt #: 39 total cpu time spent up to now is 24.8 secs Computing kpt #: 40 total cpu time spent up to now is 25.4 secs Computing kpt #: 41 total cpu time spent up to now is 26.1 secs Computing kpt #: 42 total cpu time spent up to now is 26.7 secs Computing kpt #: 43 total cpu time spent up to now is 27.3 secs Computing kpt #: 44 total cpu time spent up to now is 27.9 secs Computing kpt #: 45 total cpu time spent up to now is 28.6 secs Computing kpt #: 46 total cpu time spent up to now is 29.2 secs Computing kpt #: 47 total cpu time spent up to now is 29.9 secs Computing kpt #: 48 total cpu time spent up to now is 30.5 secs Computing kpt #: 49 total cpu time spent up to now is 31.1 secs Computing kpt #: 50 total cpu time spent up to now is 31.8 secs Computing kpt #: 51 total cpu time spent up to now is 32.4 secs Computing kpt #: 52 total cpu time spent up to now is 33.1 secs Computing kpt #: 53 total cpu time spent up to now is 33.7 secs Computing kpt #: 54 total cpu time spent up to now is 34.3 secs Computing kpt #: 55 total cpu time spent up to now is 34.9 secs Computing kpt #: 56 total cpu time spent up to now is 35.6 secs Computing kpt #: 57 total cpu time spent up to now is 36.2 secs Computing kpt #: 58 total cpu time spent up to now is 36.7 secs Computing kpt #: 59 total cpu time spent up to now is 37.3 secs Computing kpt #: 60 total cpu time spent up to now is 38.0 secs Computing kpt #: 61 total cpu time spent up to now is 38.6 secs Computing kpt #: 62 total cpu time spent up to now is 39.3 secs Computing kpt #: 63 total cpu time spent up to now is 39.9 secs Computing kpt #: 64 total cpu time spent up to now is 40.6 secs Computing kpt #: 65 total cpu time spent up to now is 41.2 secs Computing kpt #: 66 total cpu time spent up to now is 41.8 secs Computing kpt #: 67 total cpu time spent up to now is 42.3 secs Computing kpt #: 68 total cpu time spent up to now is 42.9 secs Computing kpt #: 69 total cpu time spent up to now is 43.4 secs Computing kpt #: 70 total cpu time spent up to now is 44.0 secs Computing kpt #: 71 total cpu time spent up to now is 44.5 secs Computing kpt #: 72 total cpu time spent up to now is 45.1 secs Computing kpt #: 73 total cpu time spent up to now is 45.8 secs Computing kpt #: 74 total cpu time spent up to now is 46.5 secs Computing kpt #: 75 total cpu time spent up to now is 47.2 secs Computing kpt #: 76 total cpu time spent up to now is 47.7 secs Computing kpt #: 77 total cpu time spent up to now is 48.3 secs Computing kpt #: 78 total cpu time spent up to now is 48.9 secs Computing kpt #: 79 total cpu time spent up to now is 49.4 secs Computing kpt #: 80 total cpu time spent up to now is 50.0 secs Computing kpt #: 81 total cpu time spent up to now is 50.6 secs Computing kpt #: 82 total cpu time spent up to now is 51.2 secs Computing kpt #: 83 total cpu time spent up to now is 51.7 secs Computing kpt #: 84 total cpu time spent up to now is 52.3 secs Computing kpt #: 85 total cpu time spent up to now is 52.9 secs Computing kpt #: 86 total cpu time spent up to now is 53.5 secs Computing kpt #: 87 total cpu time spent up to now is 54.0 secs Computing kpt #: 88 total cpu time spent up to now is 54.6 secs Computing kpt #: 89 total cpu time spent up to now is 55.2 secs Computing kpt #: 90 total cpu time spent up to now is 55.8 secs Computing kpt #: 91 total cpu time spent up to now is 56.3 secs Computing kpt #: 92 total cpu time spent up to now is 56.9 secs Computing kpt #: 93 total cpu time spent up to now is 57.4 secs Computing kpt #: 94 total cpu time spent up to now is 58.0 secs Computing kpt #: 95 total cpu time spent up to now is 58.5 secs Computing kpt #: 96 total cpu time spent up to now is 59.1 secs Computing kpt #: 97 total cpu time spent up to now is 59.6 secs Computing kpt #: 98 total cpu time spent up to now is 60.2 secs Computing kpt #: 99 total cpu time spent up to now is 60.7 secs Computing kpt #: 100 total cpu time spent up to now is 61.3 secs Computing kpt #: 101 total cpu time spent up to now is 61.8 secs Computing kpt #: 102 total cpu time spent up to now is 62.4 secs Computing kpt #: 103 total cpu time spent up to now is 62.9 secs Computing kpt #: 104 total cpu time spent up to now is 63.5 secs Computing kpt #: 105 total cpu time spent up to now is 64.0 secs Computing kpt #: 106 total cpu time spent up to now is 64.6 secs Computing kpt #: 107 total cpu time spent up to now is 65.2 secs Computing kpt #: 108 total cpu time spent up to now is 65.9 secs Computing kpt #: 109 total cpu time spent up to now is 67.1 secs Computing kpt #: 110 total cpu time spent up to now is 67.8 secs Computing kpt #: 111 total cpu time spent up to now is 68.3 secs Computing kpt #: 112 total cpu time spent up to now is 68.9 secs Computing kpt #: 113 total cpu time spent up to now is 69.4 secs Computing kpt #: 114 total cpu time spent up to now is 70.0 secs Computing kpt #: 115 total cpu time spent up to now is 70.5 secs Computing kpt #: 116 total cpu time spent up to now is 71.1 secs Computing kpt #: 117 total cpu time spent up to now is 71.6 secs Computing kpt #: 118 total cpu time spent up to now is 72.2 secs Computing kpt #: 119 total cpu time spent up to now is 72.9 secs Computing kpt #: 120 total cpu time spent up to now is 73.5 secs Computing kpt #: 121 total cpu time spent up to now is 74.2 secs Computing kpt #: 122 total cpu time spent up to now is 74.8 secs Computing kpt #: 123 total cpu time spent up to now is 75.4 secs Computing kpt #: 124 total cpu time spent up to now is 76.0 secs Computing kpt #: 125 total cpu time spent up to now is 76.5 secs Computing kpt #: 126 total cpu time spent up to now is 77.1 secs Computing kpt #: 127 total cpu time spent up to now is 77.6 secs Computing kpt #: 128 total cpu time spent up to now is 78.1 secs Computing kpt #: 129 total cpu time spent up to now is 78.6 secs Computing kpt #: 130 total cpu time spent up to now is 79.1 secs Computing kpt #: 131 total cpu time spent up to now is 79.7 secs Computing kpt #: 132 total cpu time spent up to now is 80.1 secs Computing kpt #: 133 total cpu time spent up to now is 80.6 secs Computing kpt #: 134 total cpu time spent up to now is 81.1 secs Computing kpt #: 135 total cpu time spent up to now is 81.6 secs Computing kpt #: 136 total cpu time spent up to now is 82.1 secs Computing kpt #: 137 total cpu time spent up to now is 82.6 secs Computing kpt #: 138 total cpu time spent up to now is 83.1 secs Computing kpt #: 139 total cpu time spent up to now is 83.6 secs Computing kpt #: 140 total cpu time spent up to now is 84.1 secs Computing kpt #: 141 total cpu time spent up to now is 84.7 secs Computing kpt #: 142 total cpu time spent up to now is 85.2 secs Computing kpt #: 143 total cpu time spent up to now is 85.9 secs Computing kpt #: 144 total cpu time spent up to now is 86.5 secs Computing kpt #: 145 total cpu time spent up to now is 87.1 secs Computing kpt #: 146 total cpu time spent up to now is 87.8 secs Computing kpt #: 147 total cpu time spent up to now is 88.4 secs Computing kpt #: 148 total cpu time spent up to now is 89.0 secs Computing kpt #: 149 total cpu time spent up to now is 89.6 secs Computing kpt #: 150 total cpu time spent up to now is 90.2 secs Computing kpt #: 151 total cpu time spent up to now is 90.8 secs Computing kpt #: 152 total cpu time spent up to now is 91.4 secs Computing kpt #: 153 total cpu time spent up to now is 92.1 secs Computing kpt #: 154 total cpu time spent up to now is 92.8 secs Computing kpt #: 155 total cpu time spent up to now is 93.4 secs Computing kpt #: 156 total cpu time spent up to now is 93.9 secs Computing kpt #: 157 total cpu time spent up to now is 94.4 secs Computing kpt #: 158 total cpu time spent up to now is 95.0 secs Computing kpt #: 159 total cpu time spent up to now is 95.5 secs Computing kpt #: 160 total cpu time spent up to now is 96.1 secs Computing kpt #: 161 total cpu time spent up to now is 96.6 secs Computing kpt #: 162 total cpu time spent up to now is 97.2 secs Computing kpt #: 163 total cpu time spent up to now is 97.7 secs Computing kpt #: 164 total cpu time spent up to now is 98.3 secs Computing kpt #: 165 total cpu time spent up to now is 99.0 secs Computing kpt #: 166 total cpu time spent up to now is 99.7 secs Computing kpt #: 167 total cpu time spent up to now is 100.3 secs Computing kpt #: 168 total cpu time spent up to now is 101.0 secs Computing kpt #: 169 total cpu time spent up to now is 101.6 secs Computing kpt #: 170 total cpu time spent up to now is 102.3 secs Computing kpt #: 171 total cpu time spent up to now is 103.0 secs Computing kpt #: 172 total cpu time spent up to now is 103.6 secs Computing kpt #: 173 total cpu time spent up to now is 104.3 secs Computing kpt #: 174 total cpu time spent up to now is 104.9 secs Computing kpt #: 175 total cpu time spent up to now is 105.5 secs Computing kpt #: 176 total cpu time spent up to now is 106.1 secs Computing kpt #: 177 total cpu time spent up to now is 106.7 secs Computing kpt #: 178 total cpu time spent up to now is 107.3 secs Computing kpt #: 179 total cpu time spent up to now is 107.9 secs Computing kpt #: 180 total cpu time spent up to now is 108.5 secs Computing kpt #: 181 total cpu time spent up to now is 109.1 secs Computing kpt #: 182 total cpu time spent up to now is 109.6 secs Computing kpt #: 183 total cpu time spent up to now is 110.2 secs Computing kpt #: 184 total cpu time spent up to now is 110.8 secs Computing kpt #: 185 total cpu time spent up to now is 111.4 secs Computing kpt #: 186 total cpu time spent up to now is 112.0 secs Computing kpt #: 187 total cpu time spent up to now is 112.6 secs Computing kpt #: 188 total cpu time spent up to now is 113.1 secs Computing kpt #: 189 total cpu time spent up to now is 113.7 secs Computing kpt #: 190 total cpu time spent up to now is 114.3 secs Computing kpt #: 191 total cpu time spent up to now is 114.9 secs Computing kpt #: 192 total cpu time spent up to now is 115.5 secs Computing kpt #: 193 total cpu time spent up to now is 116.0 secs Computing kpt #: 194 total cpu time spent up to now is 116.6 secs Computing kpt #: 195 total cpu time spent up to now is 117.2 secs Computing kpt #: 196 total cpu time spent up to now is 117.8 secs Computing kpt #: 197 total cpu time spent up to now is 118.4 secs Computing kpt #: 198 total cpu time spent up to now is 118.9 secs Computing kpt #: 199 total cpu time spent up to now is 119.4 secs Computing kpt #: 200 total cpu time spent up to now is 120.0 secs Computing kpt #: 201 total cpu time spent up to now is 120.5 secs Computing kpt #: 202 total cpu time spent up to now is 121.0 secs Computing kpt #: 203 total cpu time spent up to now is 121.6 secs Computing kpt #: 204 total cpu time spent up to now is 122.1 secs Computing kpt #: 205 total cpu time spent up to now is 122.6 secs Computing kpt #: 206 total cpu time spent up to now is 123.1 secs Computing kpt #: 207 total cpu time spent up to now is 123.6 secs Computing kpt #: 208 total cpu time spent up to now is 124.1 secs Computing kpt #: 209 total cpu time spent up to now is 124.6 secs Computing kpt #: 210 total cpu time spent up to now is 125.1 secs Computing kpt #: 211 total cpu time spent up to now is 125.5 secs Computing kpt #: 212 total cpu time spent up to now is 126.0 secs Computing kpt #: 213 total cpu time spent up to now is 126.5 secs Computing kpt #: 214 total cpu time spent up to now is 127.0 secs Computing kpt #: 215 total cpu time spent up to now is 127.4 secs Computing kpt #: 216 total cpu time spent up to now is 127.9 secs Computing kpt #: 217 total cpu time spent up to now is 128.4 secs Computing kpt #: 218 total cpu time spent up to now is 128.8 secs Computing kpt #: 219 total cpu time spent up to now is 129.3 secs Computing kpt #: 220 total cpu time spent up to now is 129.8 secs Computing kpt #: 221 total cpu time spent up to now is 130.2 secs Computing kpt #: 222 total cpu time spent up to now is 130.7 secs Computing kpt #: 223 total cpu time spent up to now is 131.2 secs Computing kpt #: 224 total cpu time spent up to now is 131.7 secs Computing kpt #: 225 total cpu time spent up to now is 132.2 secs Computing kpt #: 226 total cpu time spent up to now is 132.7 secs Computing kpt #: 227 total cpu time spent up to now is 133.2 secs Computing kpt #: 228 total cpu time spent up to now is 133.7 secs Computing kpt #: 229 total cpu time spent up to now is 134.2 secs Computing kpt #: 230 total cpu time spent up to now is 134.8 secs Computing kpt #: 231 total cpu time spent up to now is 135.3 secs Computing kpt #: 232 total cpu time spent up to now is 135.9 secs Computing kpt #: 233 total cpu time spent up to now is 136.5 secs Computing kpt #: 234 total cpu time spent up to now is 137.0 secs Computing kpt #: 235 total cpu time spent up to now is 137.6 secs Computing kpt #: 236 total cpu time spent up to now is 138.1 secs Computing kpt #: 237 total cpu time spent up to now is 138.6 secs Computing kpt #: 238 total cpu time spent up to now is 139.1 secs Computing kpt #: 239 total cpu time spent up to now is 139.7 secs Computing kpt #: 240 total cpu time spent up to now is 140.2 secs Computing kpt #: 241 total cpu time spent up to now is 140.7 secs Computing kpt #: 242 total cpu time spent up to now is 141.3 secs Computing kpt #: 243 total cpu time spent up to now is 141.8 secs Computing kpt #: 244 total cpu time spent up to now is 142.4 secs Computing kpt #: 245 total cpu time spent up to now is 143.0 secs Computing kpt #: 246 total cpu time spent up to now is 143.6 secs Computing kpt #: 247 total cpu time spent up to now is 144.3 secs Computing kpt #: 248 total cpu time spent up to now is 145.0 secs Computing kpt #: 249 total cpu time spent up to now is 145.7 secs Computing kpt #: 250 total cpu time spent up to now is 146.3 secs Computing kpt #: 251 total cpu time spent up to now is 146.9 secs Computing kpt #: 252 total cpu time spent up to now is 147.6 secs Computing kpt #: 253 total cpu time spent up to now is 148.2 secs Computing kpt #: 254 total cpu time spent up to now is 148.9 secs Computing kpt #: 255 total cpu time spent up to now is 149.5 secs Computing kpt #: 256 total cpu time spent up to now is 150.0 secs Computing kpt #: 257 total cpu time spent up to now is 150.6 secs Computing kpt #: 258 total cpu time spent up to now is 151.1 secs Computing kpt #: 259 total cpu time spent up to now is 151.7 secs Computing kpt #: 260 total cpu time spent up to now is 152.2 secs Computing kpt #: 261 total cpu time spent up to now is 152.8 secs Computing kpt #: 262 total cpu time spent up to now is 153.3 secs Computing kpt #: 263 total cpu time spent up to now is 153.8 secs Computing kpt #: 264 total cpu time spent up to now is 154.4 secs Computing kpt #: 265 total cpu time spent up to now is 154.9 secs Computing kpt #: 266 total cpu time spent up to now is 155.5 secs Computing kpt #: 267 total cpu time spent up to now is 156.1 secs Computing kpt #: 268 total cpu time spent up to now is 156.8 secs Computing kpt #: 269 total cpu time spent up to now is 157.4 secs Computing kpt #: 270 total cpu time spent up to now is 158.1 secs Computing kpt #: 271 total cpu time spent up to now is 158.7 secs Computing kpt #: 272 total cpu time spent up to now is 159.4 secs Computing kpt #: 273 total cpu time spent up to now is 160.0 secs Computing kpt #: 274 total cpu time spent up to now is 160.7 secs Computing kpt #: 275 total cpu time spent up to now is 161.3 secs Computing kpt #: 276 total cpu time spent up to now is 161.9 secs Computing kpt #: 277 total cpu time spent up to now is 162.4 secs Computing kpt #: 278 total cpu time spent up to now is 162.9 secs Computing kpt #: 279 total cpu time spent up to now is 163.5 secs Computing kpt #: 280 total cpu time spent up to now is 164.0 secs Computing kpt #: 281 total cpu time spent up to now is 164.5 secs Computing kpt #: 282 total cpu time spent up to now is 165.0 secs Computing kpt #: 283 total cpu time spent up to now is 165.5 secs Computing kpt #: 284 total cpu time spent up to now is 166.0 secs Computing kpt #: 285 total cpu time spent up to now is 166.5 secs Computing kpt #: 286 total cpu time spent up to now is 167.0 secs Computing kpt #: 287 total cpu time spent up to now is 167.6 secs Computing kpt #: 288 total cpu time spent up to now is 168.1 secs Computing kpt #: 289 total cpu time spent up to now is 168.6 secs Computing kpt #: 290 total cpu time spent up to now is 169.1 secs Computing kpt #: 291 total cpu time spent up to now is 169.7 secs Computing kpt #: 292 total cpu time spent up to now is 170.2 secs Computing kpt #: 293 total cpu time spent up to now is 170.7 secs Computing kpt #: 294 total cpu time spent up to now is 171.3 secs Computing kpt #: 295 total cpu time spent up to now is 171.9 secs Computing kpt #: 296 total cpu time spent up to now is 172.4 secs Computing kpt #: 297 total cpu time spent up to now is 173.0 secs Computing kpt #: 298 total cpu time spent up to now is 173.6 secs Computing kpt #: 299 total cpu time spent up to now is 174.2 secs Computing kpt #: 300 total cpu time spent up to now is 174.7 secs Computing kpt #: 301 total cpu time spent up to now is 175.3 secs Computing kpt #: 302 total cpu time spent up to now is 175.9 secs Computing kpt #: 303 total cpu time spent up to now is 176.5 secs Computing kpt #: 304 total cpu time spent up to now is 177.1 secs Computing kpt #: 305 total cpu time spent up to now is 177.7 secs Computing kpt #: 306 total cpu time spent up to now is 178.3 secs Computing kpt #: 307 total cpu time spent up to now is 178.9 secs Computing kpt #: 308 total cpu time spent up to now is 179.6 secs Computing kpt #: 309 total cpu time spent up to now is 180.2 secs Computing kpt #: 310 total cpu time spent up to now is 180.9 secs Computing kpt #: 311 total cpu time spent up to now is 181.6 secs Computing kpt #: 312 total cpu time spent up to now is 182.2 secs Computing kpt #: 313 total cpu time spent up to now is 182.8 secs Computing kpt #: 314 total cpu time spent up to now is 183.5 secs Computing kpt #: 315 total cpu time spent up to now is 184.2 secs Computing kpt #: 316 total cpu time spent up to now is 184.8 secs Computing kpt #: 317 total cpu time spent up to now is 185.4 secs Computing kpt #: 318 total cpu time spent up to now is 186.1 secs Computing kpt #: 319 total cpu time spent up to now is 186.7 secs Computing kpt #: 320 total cpu time spent up to now is 187.3 secs Computing kpt #: 321 total cpu time spent up to now is 187.9 secs Computing kpt #: 322 total cpu time spent up to now is 188.4 secs Computing kpt #: 323 total cpu time spent up to now is 188.9 secs Computing kpt #: 324 total cpu time spent up to now is 189.5 secs Computing kpt #: 325 total cpu time spent up to now is 190.1 secs Computing kpt #: 326 total cpu time spent up to now is 190.7 secs Computing kpt #: 327 total cpu time spent up to now is 191.4 secs Computing kpt #: 328 total cpu time spent up to now is 192.0 secs Computing kpt #: 329 total cpu time spent up to now is 192.6 secs ethr = 2.38E-08, avg # of iterations = 19.4 total cpu time spent up to now is 192.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3533 PWs) bands (ev): -17.8414 -17.8414 -4.5704 -4.5704 -2.6904 -2.6904 -2.5107 -2.5107 -0.5891 -0.5891 1.5756 1.5756 2.0793 2.0793 2.0823 2.0823 2.1426 2.1426 2.3266 2.3266 2.4695 2.4695 2.5075 2.5075 2.6003 2.6003 2.6340 2.6340 2.7361 2.7361 4.6066 4.6066 4.6638 4.6638 7.2702 7.2702 7.3018 7.3018 8.8615 8.8615 9.2719 9.2719 9.2770 9.2770 9.3710 9.3710 11.9480 11.9480 12.6937 12.6937 k = 0.0000 0.0000 0.0189 ( 3537 PWs) bands (ev): -17.8414 -17.8414 -4.5706 -4.5706 -2.6906 -2.6906 -2.5116 -2.5116 -0.5867 -0.5867 1.5758 1.5758 2.0793 2.0793 2.0826 2.0826 2.1427 2.1427 2.3265 2.3265 2.4695 2.4695 2.5075 2.5075 2.6002 2.6002 2.6338 2.6338 2.7358 2.7358 4.6045 4.6045 4.6642 4.6642 7.2644 7.2644 7.2991 7.2991 8.8766 8.8766 9.2024 9.2024 9.3055 9.3055 9.4048 9.4048 11.9467 11.9467 12.7015 12.7015 k = 0.0000 0.0000 0.0378 ( 3537 PWs) bands (ev): -17.8413 -17.8413 -4.5712 -4.5712 -2.6914 -2.6914 -2.5142 -2.5142 -0.5795 -0.5795 1.5764 1.5764 2.0795 2.0795 2.0836 2.0836 2.1428 2.1428 2.3265 2.3265 2.4696 2.4696 2.5073 2.5073 2.6000 2.6000 2.6333 2.6333 2.7347 2.7347 4.5982 4.5982 4.6656 4.6656 7.2359 7.2359 7.3033 7.3033 8.9206 8.9206 9.1251 9.1251 9.2834 9.2834 9.4833 9.4833 11.9426 11.9426 12.7209 12.7209 k = 0.0000 0.0000 0.0567 ( 3549 PWs) bands (ev): -17.8411 -17.8411 -4.5722 -4.5722 -2.6926 -2.6926 -2.5185 -2.5185 -0.5677 -0.5677 1.5774 1.5774 2.0795 2.0795 2.0852 2.0852 2.1431 2.1431 2.3264 2.3264 2.4697 2.4697 2.5071 2.5071 2.5997 2.5997 2.6323 2.6323 2.7331 2.7331 4.5879 4.5879 4.6677 4.6677 7.1840 7.1840 7.3183 7.3183 8.9901 8.9901 9.0490 9.0490 9.2365 9.2365 9.5734 9.5734 11.9360 11.9360 12.7424 12.7424 k = 0.0000 0.0000 0.0756 ( 3547 PWs) bands (ev): -17.8409 -17.8409 -4.5736 -4.5736 -2.6943 -2.6943 -2.5243 -2.5243 -0.5513 -0.5513 1.5790 1.5790 2.0796 2.0796 2.0875 2.0875 2.1435 2.1435 2.3262 2.3262 2.4698 2.4698 2.5068 2.5068 2.5992 2.5992 2.6311 2.6311 2.7307 2.7307 4.5739 4.5739 4.6707 4.6707 7.1158 7.1158 7.3408 7.3408 8.9751 8.9751 9.0808 9.0808 9.1724 9.1724 9.6687 9.6687 11.9271 11.9271 12.7603 12.7603 k = 0.0000 0.0000 0.0945 ( 3547 PWs) bands (ev): -17.8406 -17.8406 -4.5753 -4.5753 -2.6966 -2.6966 -2.5315 -2.5315 -0.5305 -0.5305 1.5810 1.5810 2.0797 2.0797 2.0905 2.0905 2.1441 2.1441 2.3261 2.3261 2.4700 2.4700 2.5065 2.5065 2.5986 2.5986 2.6295 2.6295 2.7278 2.7278 4.5563 4.5563 4.6743 4.6743 7.0363 7.0363 7.3698 7.3698 8.9040 8.9040 9.0943 9.0943 9.1889 9.1889 9.7679 9.7679 11.9165 11.9165 12.7751 12.7751 k = 0.0000 0.0000 0.1134 ( 3547 PWs) bands (ev): -17.8402 -17.8402 -4.5773 -4.5773 -2.6993 -2.6993 -2.5399 -2.5399 -0.5056 -0.5056 1.5833 1.5833 2.0798 2.0798 2.0940 2.0940 2.1447 2.1447 2.3259 2.3259 2.4702 2.4702 2.5061 2.5061 2.5978 2.5978 2.6275 2.6275 2.7242 2.7242 4.5357 4.5357 4.6784 4.6784 6.9491 6.9491 7.4042 7.4042 8.8356 8.8356 9.0061 9.0061 9.3105 9.3105 9.8707 9.8707 11.9043 11.9043 12.7888 12.7888 k = 0.0000 0.0000 0.1323 ( 3543 PWs) bands (ev): -17.8397 -17.8397 -4.5798 -4.5798 -2.7026 -2.7026 -2.5493 -2.5493 -0.4768 -0.4768 1.5862 1.5862 2.0798 2.0798 2.0981 2.0981 2.1455 2.1455 2.3257 2.3257 2.4704 2.4704 2.5057 2.5057 2.5968 2.5968 2.6253 2.6253 2.7200 2.7200 4.5123 4.5123 4.6830 4.6830 6.8569 6.8569 7.4436 7.4436 8.7699 8.7699 8.9103 8.9103 9.4431 9.4431 9.9770 9.9770 11.8912 11.8912 12.8026 12.8026 k = 0.0000 0.0000 0.1513 ( 3543 PWs) bands (ev): -17.8392 -17.8392 -4.5825 -4.5825 -2.7064 -2.7064 -2.5595 -2.5595 -0.4444 -0.4444 1.5894 1.5894 2.0797 2.0797 2.1027 2.1027 2.1464 2.1464 2.3254 2.3254 2.4706 2.4706 2.5053 2.5053 2.5957 2.5957 2.6227 2.6227 2.7152 2.7152 4.4865 4.4865 4.6878 4.6878 6.7619 6.7619 7.4871 7.4871 8.7063 8.7063 8.8099 8.8099 9.5848 9.5848 10.0867 10.0867 11.8777 11.8777 12.8169 12.8169 k = 0.0000 0.0000 0.1702 ( 3541 PWs) bands (ev): -17.8386 -17.8386 -4.5856 -4.5856 -2.7108 -2.7108 -2.5702 -2.5702 -0.4086 -0.4086 1.5931 1.5931 2.0795 2.0795 2.1077 2.1077 2.1475 2.1475 2.3253 2.3253 2.4708 2.4708 2.5049 2.5049 2.5943 2.5943 2.6200 2.6200 2.7100 2.7100 4.4588 4.4588 4.6927 4.6927 6.6654 6.6654 7.5342 7.5342 8.6433 8.6433 8.7087 8.7087 9.7341 9.7341 10.1996 10.1996 11.8643 11.8643 12.8321 12.8321 k = 0.0000 0.0000 0.1891 ( 3539 PWs) bands (ev): -17.8380 -17.8380 -4.5889 -4.5889 -2.7158 -2.7158 -2.5813 -2.5813 -0.3699 -0.3699 1.5971 1.5971 2.0792 2.0792 2.1130 2.1130 2.1488 2.1488 2.3251 2.3251 2.4711 2.4711 2.5046 2.5046 2.5927 2.5927 2.6171 2.6171 2.7042 2.7042 4.4296 4.4296 4.6973 4.6973 6.5686 6.5686 7.5840 7.5840 8.5725 8.5725 8.6171 8.6171 9.8898 9.8898 10.3159 10.3159 11.8516 11.8516 12.8479 12.8479 k = 0.0000 0.0000 0.2080 ( 3543 PWs) bands (ev): -17.8373 -17.8373 -4.5925 -4.5925 -2.7213 -2.7213 -2.5925 -2.5925 -0.3285 -0.3285 1.6015 1.6015 2.0787 2.0787 2.1186 2.1186 2.1502 2.1502 2.3249 2.3249 2.4714 2.4714 2.5044 2.5044 2.5907 2.5907 2.6140 2.6140 2.6980 2.6980 4.3992 4.3992 4.7016 4.7016 6.4722 6.4722 7.6358 7.6358 8.4802 8.4802 8.5503 8.5503 10.0511 10.0511 10.4354 10.4354 11.8404 11.8404 12.8641 12.8641 k = 0.0000 0.0000 0.2269 ( 3529 PWs) bands (ev): -17.8366 -17.8366 -4.5963 -4.5963 -2.7275 -2.7275 -2.6036 -2.6036 -0.2848 -0.2848 1.6063 1.6063 2.0781 2.0781 2.1244 2.1244 2.1519 2.1519 2.3249 2.3249 2.4718 2.4718 2.5042 2.5042 2.5884 2.5884 2.6111 2.6111 2.6913 2.6913 4.3680 4.3680 4.7052 4.7052 6.3769 6.3769 7.6888 7.6888 8.3800 8.3800 8.4961 8.4961 10.2174 10.2174 10.5581 10.5581 11.8312 11.8312 12.8802 12.8802 k = 0.0000 0.0000 0.2458 ( 3529 PWs) bands (ev): -17.8358 -17.8358 -4.6003 -4.6003 -2.7342 -2.7342 -2.6145 -2.6145 -0.2390 -0.2390 1.6114 1.6114 2.0772 2.0772 2.1302 2.1302 2.1538 2.1538 2.3248 2.3248 2.4721 2.4721 2.5042 2.5042 2.5855 2.5855 2.6082 2.6082 2.6844 2.6844 4.3363 4.3363 4.7078 4.7078 6.2831 6.2831 7.7423 7.7423 8.2808 8.2808 8.4469 8.4469 10.3881 10.3881 10.6841 10.6841 11.8247 11.8247 12.8952 12.8952 k = 0.0000 0.0000 0.2647 ( 3535 PWs) bands (ev): -17.8349 -17.8349 -4.6045 -4.6045 -2.7415 -2.7415 -2.6250 -2.6250 -0.1916 -0.1916 1.6168 1.6168 2.0761 2.0761 2.1360 2.1360 2.1560 2.1560 2.3248 2.3248 2.4724 2.4724 2.5042 2.5042 2.5820 2.5820 2.6055 2.6055 2.6773 2.6773 4.3044 4.3044 4.7093 4.7093 6.1912 6.1912 7.7954 7.7954 8.1849 8.1849 8.4011 8.4011 10.5628 10.5628 10.8133 10.8133 11.8216 11.8216 12.9073 12.9073 k = 0.0000 0.0000 0.2836 ( 3535 PWs) bands (ev): -17.8340 -17.8340 -4.6089 -4.6089 -2.7492 -2.7492 -2.6351 -2.6351 -0.1428 -0.1428 1.6225 1.6225 2.0748 2.0748 2.1417 2.1417 2.1584 2.1584 2.3250 2.3250 2.4728 2.4728 2.5044 2.5044 2.5779 2.5779 2.6031 2.6031 2.6700 2.6700 4.2725 4.2725 4.7092 4.7092 6.1015 6.1015 7.8474 7.8474 8.0937 8.0937 8.3585 8.3585 10.7412 10.7412 10.9456 10.9456 11.8226 11.8226 12.9134 12.9134 k = 0.0000 0.0000 0.3025 ( 3527 PWs) bands (ev): -17.8331 -17.8331 -4.6134 -4.6134 -2.7574 -2.7574 -2.6446 -2.6446 -0.0931 -0.0931 1.6285 1.6285 2.0732 2.0732 2.1471 2.1471 2.1611 2.1611 2.3252 2.3252 2.4732 2.4732 2.5048 2.5048 2.5733 2.5733 2.6011 2.6011 2.6626 2.6626 4.2409 4.2409 4.7075 4.7075 6.0142 6.0142 7.8974 7.8974 8.0079 8.0079 8.3188 8.3188 10.9231 10.9231 11.0811 11.0811 11.8283 11.8283 12.9071 12.9071 k = 0.0000 0.0000 0.3214 ( 3531 PWs) bands (ev): -17.8322 -17.8322 -4.6179 -4.6179 -2.7659 -2.7659 -2.6535 -2.6535 -0.0427 -0.0427 1.6348 1.6348 2.0714 2.0714 2.1523 2.1523 2.1641 2.1641 2.3256 2.3256 2.4735 2.4735 2.5052 2.5052 2.5681 2.5681 2.5994 2.5994 2.6553 2.6553 4.2097 4.2097 4.7039 4.7039 5.9294 5.9294 7.9280 7.9280 7.9448 7.9448 8.2822 8.2822 11.1079 11.1079 11.2198 11.2198 11.8392 11.8392 12.8773 12.8773 k = 0.0000 0.0000 0.3403 ( 3543 PWs) bands (ev): -17.8312 -17.8312 -4.6226 -4.6226 -2.7745 -2.7745 -2.6619 -2.6619 0.0080 0.0080 1.6413 1.6413 2.0694 2.0694 2.1572 2.1572 2.1672 2.1672 2.3261 2.3261 2.4738 2.4738 2.5058 2.5058 2.5626 2.5626 2.5979 2.5979 2.6480 2.6480 4.1792 4.1792 4.6982 4.6982 5.8472 5.8472 7.8549 7.8549 7.9880 7.9880 8.2489 8.2489 11.2955 11.2955 11.3618 11.3618 11.8558 11.8558 12.8116 12.8116 k = 0.0000 0.0000 0.3592 ( 3543 PWs) bands (ev): -17.8301 -17.8301 -4.6272 -4.6272 -2.7833 -2.7833 -2.6698 -2.6698 0.0587 0.0587 1.6481 1.6481 2.0672 2.0672 2.1618 2.1618 2.1705 2.1705 2.3268 2.3268 2.4739 2.4739 2.5066 2.5066 2.5570 2.5570 2.5966 2.5966 2.6410 2.6410 4.1495 4.1495 4.6905 4.6905 5.7679 5.7679 7.7882 7.7882 8.0261 8.0261 8.2198 8.2198 11.4835 11.4835 11.5090 11.5090 11.8785 11.8785 12.7087 12.7087 k = 0.0000 0.0000 0.3781 ( 3547 PWs) bands (ev): -17.8291 -17.8291 -4.6319 -4.6319 -2.7920 -2.7920 -2.6771 -2.6771 0.1088 0.1088 1.6550 1.6550 2.0649 2.0649 2.1663 2.1663 2.1737 2.1737 2.3277 2.3277 2.4737 2.4737 2.5075 2.5075 2.5513 2.5513 2.5956 2.5956 2.6342 2.6342 4.1207 4.1207 4.6807 4.6807 5.6913 5.6913 7.7282 7.7282 8.0566 8.0566 8.1965 8.1965 11.6494 11.6494 11.6837 11.6837 11.9075 11.9075 12.5811 12.5811 k = 0.0000 0.0000 0.3970 ( 3559 PWs) bands (ev): -17.8280 -17.8280 -4.6366 -4.6366 -2.8005 -2.8005 -2.6840 -2.6840 0.1582 0.1582 1.6620 1.6620 2.0625 2.0625 2.1706 2.1706 2.1767 2.1767 2.3287 2.3287 2.4732 2.4732 2.5086 2.5086 2.5458 2.5458 2.5948 2.5948 2.6279 2.6279 4.0928 4.0928 4.6689 4.6689 5.6177 5.6177 7.6747 7.6747 8.0750 8.0750 8.1832 8.1832 11.8011 11.8011 11.8777 11.8777 11.9427 11.9427 12.4419 12.4419 k = 0.0000 0.0000 0.4160 ( 3557 PWs) bands (ev): -17.8269 -17.8269 -4.6412 -4.6412 -2.8087 -2.8087 -2.6906 -2.6906 0.2064 0.2064 1.6691 1.6691 2.0601 2.0601 2.1747 2.1747 2.1796 2.1796 2.3299 2.3299 2.4721 2.4721 2.5100 2.5100 2.5407 2.5407 2.5942 2.5942 2.6220 2.6220 4.0661 4.0661 4.6554 4.6554 5.5469 5.5469 7.6271 7.6271 8.0771 8.0771 8.1836 8.1836 11.9531 11.9531 11.9840 11.9840 12.0754 12.0754 12.2997 12.2997 k = 0.0000 0.0000 0.4349 ( 3557 PWs) bands (ev): -17.8259 -17.8259 -4.6457 -4.6457 -2.8165 -2.8165 -2.6967 -2.6967 0.2530 0.2530 1.6763 1.6763 2.0578 2.0578 2.1780 2.1780 2.1829 2.1829 2.3313 2.3313 2.4702 2.4702 2.5117 2.5117 2.5363 2.5363 2.5938 2.5938 2.6166 2.6166 4.0404 4.0404 4.6406 4.6406 5.4791 5.4791 7.5850 7.5850 8.0665 8.0665 8.1939 8.1939 12.0246 12.0246 12.1103 12.1103 12.1622 12.1622 12.2748 12.2748 k = 0.0000 0.0000 0.4538 ( 3553 PWs) bands (ev): -17.8248 -17.8248 -4.6501 -4.6501 -2.8240 -2.8240 -2.7026 -2.7026 0.2976 0.2976 1.6835 1.6835 2.0556 2.0556 2.1799 2.1799 2.1871 2.1871 2.3328 2.3328 2.4675 2.4675 2.5137 2.5137 2.5325 2.5325 2.5936 2.5936 2.6119 2.6119 4.0159 4.0159 4.6247 4.6247 5.4143 5.4143 7.5476 7.5476 8.0506 8.0506 8.2065 8.2065 12.0069 12.0069 12.0908 12.0908 12.2698 12.2698 12.4760 12.4760 k = 0.0000 0.0000 0.4727 ( 3541 PWs) bands (ev): -17.8237 -17.8237 -4.6544 -4.6544 -2.8309 -2.8309 -2.7081 -2.7081 0.3399 0.3399 1.6907 1.6907 2.0537 2.0537 2.1806 2.1806 2.1920 2.1920 2.3346 2.3346 2.4642 2.4642 2.5160 2.5160 2.5298 2.5298 2.5937 2.5937 2.6080 2.6080 3.9926 3.9926 4.6083 4.6083 5.3524 5.3524 7.5139 7.5139 8.0334 8.0334 8.2174 8.2174 11.8830 11.8830 12.1341 12.1341 12.4304 12.4304 12.6786 12.6786 k = 0.0000 0.0000 0.4916 ( 3537 PWs) bands (ev): -17.8226 -17.8226 -4.6586 -4.6586 -2.8373 -2.8373 -2.7133 -2.7133 0.3796 0.3796 1.6979 1.6979 2.0522 2.0522 2.1803 2.1803 2.1973 2.1973 2.3364 2.3364 2.4602 2.4602 2.5179 2.5179 2.5282 2.5282 2.5939 2.5939 2.6047 2.6047 3.9705 3.9705 4.5920 4.5920 5.2935 5.2935 7.4828 7.4828 8.0164 8.0164 8.2249 8.2249 11.7611 11.7611 12.1798 12.1798 12.5934 12.5934 12.8819 12.8819 k = 0.0000 0.0000 0.5105 ( 3537 PWs) bands (ev): -17.8215 -17.8215 -4.6627 -4.6627 -2.8432 -2.8432 -2.7183 -2.7183 0.4162 0.4162 1.7049 1.7049 2.0510 2.0510 2.1790 2.1790 2.2030 2.2030 2.3383 2.3383 2.4560 2.4560 2.5185 2.5185 2.5288 2.5288 2.5944 2.5944 2.6023 2.6023 3.9497 3.9497 4.5763 4.5763 5.2374 5.2374 7.4532 7.4532 8.0004 8.0004 8.2287 8.2287 11.6479 11.6479 12.2160 12.2160 12.7584 12.7584 13.0291 13.0291 k = 0.0000 0.0000 0.5294 ( 3539 PWs) bands (ev): -17.8204 -17.8204 -4.6665 -4.6665 -2.8485 -2.8485 -2.7230 -2.7230 0.4495 0.4495 1.7117 1.7117 2.0503 2.0503 2.1769 2.1769 2.2088 2.2088 2.3404 2.3404 2.4517 2.4517 2.5176 2.5176 2.5316 2.5316 2.5951 2.5951 2.6008 2.6008 3.9300 3.9300 4.5620 4.5620 5.1843 5.1843 7.4238 7.4238 7.9853 7.9853 8.2287 8.2287 11.5453 11.5453 12.2341 12.2341 12.9249 12.9249 13.0026 13.0026 k = 0.0000 0.0000 0.5483 ( 3539 PWs) bands (ev): -17.8193 -17.8193 -4.6702 -4.6702 -2.8532 -2.8532 -2.7274 -2.7274 0.4793 0.4793 1.7184 1.7184 2.0501 2.0501 2.1739 2.1739 2.2149 2.2149 2.3425 2.3425 2.4476 2.4476 2.5158 2.5158 2.5358 2.5358 2.5961 2.5961 2.6002 2.6002 3.9115 3.9115 4.5496 4.5496 5.1340 5.1340 7.3934 7.3934 7.9715 7.9715 8.2250 8.2250 11.4545 11.4545 12.2278 12.2278 13.0096 13.0096 13.0945 13.0945 k = 0.0000 0.0000 0.5672 ( 3551 PWs) bands (ev): -17.8183 -17.8183 -4.6737 -4.6737 -2.8574 -2.8574 -2.7316 -2.7316 0.5054 0.5054 1.7248 1.7248 2.0503 2.0503 2.1699 2.1699 2.2212 2.2212 2.3448 2.3448 2.4439 2.4439 2.5136 2.5136 2.5406 2.5406 2.5973 2.5973 2.6004 2.6004 3.8941 3.8941 4.5397 4.5397 5.0865 5.0865 7.3606 7.3606 7.9587 7.9587 8.2180 8.2180 11.3767 11.3767 12.1974 12.1974 13.0544 13.0544 13.2537 13.2537 k = 0.0000 0.0000 0.5861 ( 3547 PWs) bands (ev): -17.8173 -17.8173 -4.6771 -4.6771 -2.8610 -2.8610 -2.7355 -2.7355 0.5278 0.5278 1.7309 1.7309 2.0511 2.0511 2.1652 2.1652 2.2276 2.2276 2.3473 2.3473 2.4407 2.4407 2.5112 2.5112 2.5460 2.5460 2.5988 2.5988 2.6014 2.6014 3.8779 3.8779 4.5330 4.5330 5.0418 5.0418 7.3246 7.3246 7.9471 7.9471 8.2080 8.2080 11.3127 11.3127 12.1486 12.1486 13.1278 13.1278 13.2575 13.2575 k = 0.0000 0.0000 0.6050 ( 3543 PWs) bands (ev): -17.8163 -17.8163 -4.6802 -4.6802 -2.8640 -2.8640 -2.7392 -2.7392 0.5463 0.5463 1.7367 1.7367 2.0522 2.0522 2.1597 2.1597 2.2341 2.2341 2.3500 2.3500 2.4381 2.4381 2.5087 2.5087 2.5517 2.5517 2.6006 2.6006 2.6032 2.6032 3.8629 3.8629 4.5300 4.5300 4.9998 4.9998 7.2842 7.2842 7.9364 7.9364 8.1953 8.1953 11.2632 11.2632 12.0886 12.0886 13.2079 13.2079 13.2494 13.2494 k = 0.0000 0.0000 0.6239 ( 3545 PWs) bands (ev): -17.8153 -17.8153 -4.6831 -4.6831 -2.8666 -2.8666 -2.7426 -2.7426 0.5611 0.5611 1.7422 1.7422 2.0537 2.0537 2.1534 2.1534 2.2406 2.2406 2.3528 2.3528 2.4360 2.4360 2.5061 2.5061 2.5576 2.5576 2.6026 2.6026 2.6058 2.6058 3.8488 3.8488 4.5311 4.5311 4.9604 4.9604 7.2388 7.2388 7.9267 7.9267 8.1804 8.1804 11.2284 11.2284 12.0229 12.0229 13.1985 13.1985 13.3460 13.3460 k = 0.0000 0.0000 0.6428 ( 3547 PWs) bands (ev): -17.8144 -17.8144 -4.6858 -4.6858 -2.8687 -2.8687 -2.7457 -2.7457 0.5724 0.5724 1.7473 1.7473 2.0555 2.0555 2.1466 2.1466 2.2471 2.2471 2.3558 2.3558 2.4345 2.4345 2.5034 2.5034 2.5634 2.5634 2.6047 2.6047 2.6092 2.6092 3.8359 3.8359 4.5369 4.5369 4.9237 4.9237 7.1878 7.1878 7.9178 7.9178 8.1638 8.1638 11.2086 11.2086 11.9552 11.9552 13.1726 13.1726 13.4715 13.4715 k = 0.0000 0.0000 0.6617 ( 3543 PWs) bands (ev): -17.8135 -17.8135 -4.6884 -4.6884 -2.8704 -2.8704 -2.7486 -2.7486 0.5803 0.5803 1.7520 1.7520 2.0576 2.0576 2.1393 2.1393 2.2534 2.2534 2.3589 2.3589 2.4333 2.4333 2.5008 2.5008 2.5692 2.5692 2.6070 2.6070 2.6134 2.6134 3.8239 3.8239 4.5475 4.5475 4.8895 4.8895 7.1311 7.1311 7.9099 7.9099 8.1458 8.1458 11.2035 11.2035 11.8880 11.8880 13.1456 13.1456 13.6079 13.6079 k = 0.0000 0.0000 0.6807 ( 3543 PWs) bands (ev): -17.8126 -17.8126 -4.6907 -4.6907 -2.8717 -2.8717 -2.7512 -2.7512 0.5852 0.5852 1.7563 1.7563 2.0597 2.0597 2.1316 2.1316 2.2597 2.2597 2.3621 2.3621 2.4325 2.4325 2.4983 2.4983 2.5747 2.5747 2.6094 2.6094 2.6183 2.6183 3.8129 3.8129 4.5633 4.5633 4.8579 4.8579 7.0688 7.0688 7.9027 7.9027 8.1268 8.1268 11.2125 11.2125 11.8225 11.8225 13.1187 13.1187 13.7528 13.7528 k = 0.0000 0.0000 0.6996 ( 3551 PWs) bands (ev): -17.8118 -17.8118 -4.6928 -4.6928 -2.8727 -2.8727 -2.7535 -2.7535 0.5874 0.5874 1.7603 1.7603 2.0619 2.0619 2.1237 2.1237 2.2657 2.2657 2.3653 2.3653 2.4319 2.4319 2.4959 2.4959 2.5797 2.5797 2.6119 2.6119 2.6239 2.6239 3.8028 3.8028 4.5843 4.5843 4.8287 4.8287 7.0011 7.0011 7.8963 7.8963 8.1073 8.1073 11.2349 11.2349 11.7600 11.7600 13.0923 13.0923 13.9045 13.9045 k = 0.0000 0.0000 0.7185 ( 3559 PWs) bands (ev): -17.8111 -17.8111 -4.6948 -4.6948 -2.8734 -2.8734 -2.7556 -2.7556 0.5873 0.5873 1.7638 1.7638 2.0640 2.0640 2.1158 2.1158 2.2715 2.2715 2.3685 2.3685 2.4314 2.4314 2.4937 2.4937 2.5844 2.5844 2.6143 2.6143 2.6300 2.6300 3.7936 3.7936 4.6105 4.6105 4.8019 4.8019 6.9286 6.9286 7.8907 7.8907 8.0875 8.0875 11.2695 11.2695 11.7011 11.7011 13.0664 13.0664 14.0616 14.0616 k = 0.0000 0.0000 0.7374 ( 3553 PWs) bands (ev): -17.8104 -17.8104 -4.6966 -4.6966 -2.8739 -2.8739 -2.7574 -2.7574 0.5853 0.5853 1.7670 1.7670 2.0661 2.0661 2.1080 2.1080 2.2771 2.2771 2.3718 2.3718 2.4310 2.4310 2.4916 2.4916 2.5886 2.5886 2.6168 2.6168 2.6364 2.6364 3.7853 3.7853 4.6417 4.6417 4.7775 4.7775 6.8521 6.8521 7.8859 7.8859 8.0679 8.0679 11.3149 11.3149 11.6465 11.6465 13.0411 13.0411 14.2071 14.2071 k = 0.0000 0.0000 0.7563 ( 3555 PWs) bands (ev): -17.8097 -17.8097 -4.6981 -4.6981 -2.8741 -2.8741 -2.7590 -2.7590 0.5818 0.5818 1.7698 1.7698 2.0680 2.0680 2.1004 2.1004 2.2823 2.2823 2.3750 2.3750 2.4305 2.4305 2.4898 2.4898 2.5923 2.5923 2.6193 2.6193 2.6429 2.6429 3.7778 3.7778 4.6775 4.6775 4.7555 4.7555 6.7726 6.7726 7.8817 7.8817 8.0488 8.0488 11.3690 11.3690 11.5968 11.5968 13.0165 13.0165 14.2527 14.2527 k = 0.0000 0.0000 0.7752 ( 3555 PWs) bands (ev): -17.8091 -17.8091 -4.6996 -4.6996 -2.8743 -2.8743 -2.7603 -2.7603 0.5772 0.5772 1.7723 1.7723 2.0698 2.0698 2.0933 2.0933 2.2872 2.2872 2.3782 2.3782 2.4298 2.4298 2.4882 2.4882 2.5957 2.5957 2.6216 2.6216 2.6492 2.6492 3.7711 3.7711 4.7168 4.7168 4.7365 4.7365 6.6913 6.6913 7.8783 7.8783 8.0303 8.0303 11.4280 11.4280 11.5546 11.5546 12.9924 12.9924 14.2916 14.2916 k = 0.0000 0.0000 0.7941 ( 3546 PWs) bands (ev): -17.8086 -17.8086 -4.7008 -4.7008 -2.8743 -2.8743 -2.7614 -2.7614 0.5720 0.5720 1.7745 1.7745 2.0712 2.0712 2.0867 2.0867 2.2916 2.2916 2.3813 2.3813 2.4290 2.4290 2.4868 2.4868 2.5987 2.5987 2.6238 2.6238 2.6553 2.6553 3.7652 3.7652 4.7171 4.7171 4.7620 4.7620 6.6093 6.6093 7.8756 7.8756 8.0129 8.0129 11.4712 11.4712 11.5388 11.5388 12.9689 12.9689 14.3269 14.3269 k = 0.0000 0.0000 0.8130 ( 3542 PWs) bands (ev): -17.8081 -17.8081 -4.7019 -4.7019 -2.8742 -2.8742 -2.7623 -2.7623 0.5664 0.5664 1.7763 1.7763 2.0719 2.0719 2.0812 2.0812 2.2957 2.2957 2.3844 2.3844 2.4279 2.4279 2.4857 2.4857 2.6014 2.6014 2.6258 2.6258 2.6609 2.6609 3.7601 3.7601 4.7019 4.7019 4.8078 4.8078 6.5283 6.5283 7.8735 7.8735 7.9967 7.9967 11.4561 11.4561 11.5897 11.5897 12.9458 12.9458 14.3582 14.3582 k = 0.0000 0.0000 0.8319 ( 3546 PWs) bands (ev): -17.8077 -17.8077 -4.7028 -4.7028 -2.8741 -2.8741 -2.7631 -2.7631 0.5608 0.5608 1.7779 1.7779 2.0709 2.0709 2.0778 2.0778 2.2992 2.2992 2.3874 2.3874 2.4267 2.4267 2.4847 2.4847 2.6037 2.6037 2.6276 2.6276 2.6659 2.6659 3.7556 3.7556 4.6886 4.6886 4.8550 4.8550 6.4499 6.4499 7.8720 7.8720 7.9820 7.9820 11.4276 11.4276 11.6601 11.6601 12.9232 12.9232 14.3848 14.3848 k = 0.0000 0.0000 0.8508 ( 3550 PWs) bands (ev): -17.8073 -17.8073 -4.7036 -4.7036 -2.8739 -2.8739 -2.7636 -2.7636 0.5556 0.5556 1.7792 1.7792 2.0677 2.0677 2.0773 2.0773 2.3022 2.3022 2.3902 2.3902 2.4253 2.4253 2.4839 2.4839 2.6056 2.6056 2.6291 2.6291 2.6702 2.6702 3.7519 3.7519 4.6773 4.6773 4.9017 4.9017 6.3762 6.3762 7.8711 7.8711 7.9689 7.9689 11.4014 11.4014 11.7315 11.7315 12.9012 12.9012 14.4061 14.4061 k = 0.0000 0.0000 0.8697 ( 3554 PWs) bands (ev): -17.8070 -17.8070 -4.7042 -4.7042 -2.8738 -2.8738 -2.7641 -2.7641 0.5509 0.5509 1.7802 1.7802 2.0640 2.0640 2.0777 2.0777 2.3047 2.3047 2.3930 2.3930 2.4238 2.4238 2.4833 2.4833 2.6072 2.6072 2.6304 2.6304 2.6738 2.6738 3.7489 3.7489 4.6682 4.6682 4.9460 4.9460 6.3096 6.3096 7.8707 7.8707 7.9577 7.9577 11.3794 11.3794 11.7986 11.7986 12.8805 12.8805 14.4215 14.4215 k = 0.0000 0.0000 0.8886 ( 3558 PWs) bands (ev): -17.8068 -17.8068 -4.7047 -4.7047 -2.8737 -2.8737 -2.7644 -2.7644 0.5470 0.5470 1.7810 1.7810 2.0610 2.0610 2.0782 2.0782 2.3066 2.3066 2.3954 2.3954 2.4222 2.4222 2.4829 2.4829 2.6085 2.6085 2.6315 2.6315 2.6766 2.6766 3.7466 3.7466 4.6611 4.6611 4.9850 4.9850 6.2529 6.2529 7.8707 7.8707 7.9486 7.9486 11.3621 11.3621 11.8574 11.8574 12.8618 12.8618 14.4313 14.4313 k = 0.0000 0.0000 0.9075 ( 3556 PWs) bands (ev): -17.8066 -17.8066 -4.7050 -4.7050 -2.8736 -2.8736 -2.7646 -2.7646 0.5442 0.5442 1.7816 1.7816 2.0587 2.0587 2.0786 2.0786 2.3080 2.3080 2.3974 2.3974 2.4209 2.4209 2.4826 2.4826 2.6094 2.6094 2.6322 2.6322 2.6786 2.6786 3.7449 3.7449 4.6560 4.6560 5.0161 5.0161 6.2091 6.2091 7.8708 7.8708 7.9418 7.9418 11.3497 11.3497 11.9036 11.9036 12.8466 12.8466 14.4362 14.4362 k = 0.0000 0.0000 0.9264 ( 3568 PWs) bands (ev): -17.8065 -17.8065 -4.7052 -4.7052 -2.8735 -2.8735 -2.7647 -2.7647 0.5424 0.5424 1.7819 1.7819 2.0573 2.0573 2.0788 2.0788 2.3088 2.3088 2.3988 2.3988 2.4199 2.4199 2.4824 2.4824 2.6099 2.6099 2.6327 2.6327 2.6798 2.6798 3.7440 3.7440 4.6530 4.6530 5.0363 5.0363 6.1813 6.1813 7.8711 7.8711 7.9376 7.9376 11.3422 11.3422 11.9334 11.9334 12.8365 12.8365 14.4379 14.4379 k = 0.0000 0.0000 0.9454 ( 3572 PWs) bands (ev): -17.8065 -17.8065 -4.7053 -4.7053 -2.8735 -2.8735 -2.7647 -2.7647 0.5418 0.5418 1.7819 1.7819 2.0568 2.0568 2.0789 2.0789 2.3091 2.3091 2.3993 2.3993 2.4195 2.4195 2.4824 2.4824 2.6101 2.6101 2.6328 2.6328 2.6802 2.6802 3.7436 3.7436 4.6519 4.6519 5.0433 5.0433 6.1717 6.1717 7.8712 7.8712 7.9361 7.9361 11.3397 11.3397 11.9437 11.9437 12.8329 12.8329 14.4382 14.4382 k = 0.0000 0.0000 0.9454 ( 3572 PWs) bands (ev): -17.8065 -17.8065 -4.7053 -4.7053 -2.8735 -2.8735 -2.7647 -2.7647 0.5418 0.5418 1.7819 1.7819 2.0568 2.0568 2.0789 2.0789 2.3091 2.3091 2.3993 2.3993 2.4195 2.4195 2.4824 2.4824 2.6101 2.6101 2.6328 2.6328 2.6802 2.6802 3.7436 3.7436 4.6519 4.6519 5.0433 5.0433 6.1717 6.1717 7.8712 7.8712 7.9361 7.9361 11.3397 11.3397 11.9437 11.9437 12.8329 12.8329 14.4382 14.4382 k =-0.0097 0.0156 0.9454 ( 3572 PWs) bands (ev): -17.8065 -17.8065 -4.7053 -4.7053 -2.8734 -2.8734 -2.7650 -2.7650 0.5428 0.5428 1.7807 1.7807 2.0570 2.0570 2.0792 2.0792 2.3088 2.3088 2.3994 2.3994 2.4196 2.4196 2.4823 2.4823 2.6101 2.6101 2.6326 2.6326 2.6807 2.6807 3.7334 3.7334 4.6659 4.6659 5.0439 5.0439 6.1722 6.1722 7.8679 7.8679 7.9377 7.9377 11.3381 11.3381 11.9431 11.9431 12.8334 12.8334 14.4341 14.4341 k =-0.0194 0.0312 0.9454 ( 3564 PWs) bands (ev): -17.8066 -17.8066 -4.7051 -4.7051 -2.8730 -2.8730 -2.7657 -2.7657 0.5461 0.5461 1.7772 1.7772 2.0577 2.0577 2.0801 2.0801 2.3081 2.3081 2.3996 2.3996 2.4198 2.4198 2.4820 2.4820 2.6101 2.6101 2.6320 2.6320 2.6822 2.6822 3.7044 3.7044 4.7058 4.7058 5.0460 5.0460 6.1737 6.1737 7.8584 7.8584 7.9423 7.9423 11.3334 11.3334 11.9413 11.9413 12.8346 12.8346 14.4230 14.4230 k =-0.0291 0.0467 0.9454 ( 3566 PWs) bands (ev): -17.8068 -17.8068 -4.7050 -4.7050 -2.8724 -2.8724 -2.7668 -2.7668 0.5514 0.5514 1.7713 1.7713 2.0588 2.0588 2.0815 2.0815 2.3068 2.3068 2.4000 2.4000 2.4202 2.4202 2.4817 2.4817 2.6100 2.6100 2.6311 2.6311 2.6846 2.6846 3.6609 3.6609 4.7676 4.7676 5.0495 5.0495 6.1760 6.1760 7.8430 7.8430 7.9501 7.9501 11.3257 11.3257 11.9384 11.9384 12.8353 12.8353 14.4071 14.4071 k =-0.0388 0.0623 0.9454 ( 3566 PWs) bands (ev): -17.8070 -17.8070 -4.7047 -4.7047 -2.8716 -2.8716 -2.7684 -2.7684 0.5587 0.5587 1.7632 1.7632 2.0603 2.0603 2.0835 2.0835 2.3051 2.3051 2.4004 2.4004 2.4207 2.4207 2.4812 2.4812 2.6099 2.6099 2.6298 2.6298 2.6880 2.6880 3.6077 3.6077 4.8464 4.8464 5.0544 5.0544 6.1791 6.1791 7.8222 7.8222 7.9609 7.9609 11.3152 11.3152 11.9345 11.9345 12.8339 12.8339 14.3903 14.3903 k =-0.0485 0.0779 0.9454 ( 3570 PWs) bands (ev): -17.8072 -17.8072 -4.7043 -4.7043 -2.8705 -2.8705 -2.7704 -2.7704 0.5679 0.5679 1.7530 1.7530 2.0620 2.0620 2.0860 2.0860 2.3029 2.3029 2.4010 2.4010 2.4213 2.4213 2.4806 2.4806 2.6097 2.6097 2.6283 2.6283 2.6921 2.6921 3.5486 3.5486 4.9380 4.9380 5.0609 5.0609 6.1826 6.1826 7.7968 7.7968 7.9748 7.9748 11.3021 11.3021 11.9296 11.9296 12.8282 12.8282 14.3769 14.3769 k =-0.0583 0.0935 0.9454 ( 3570 PWs) bands (ev): -17.8075 -17.8075 -4.7039 -4.7039 -2.8692 -2.8692 -2.7728 -2.7728 0.5790 0.5790 1.7408 1.7408 2.0640 2.0640 2.0889 2.0889 2.3005 2.3005 2.4014 2.4014 2.4221 2.4221 2.4799 2.4799 2.6095 2.6095 2.6266 2.6266 2.6971 2.6971 3.4867 3.4867 5.0375 5.0375 5.0710 5.0710 6.1864 6.1864 7.7679 7.7679 7.9918 7.9918 11.2867 11.2867 11.9239 11.9239 12.8159 12.8159 14.3708 14.3708 k =-0.0680 0.1091 0.9454 ( 3566 PWs) bands (ev): -17.8079 -17.8079 -4.7034 -4.7034 -2.8675 -2.8675 -2.7755 -2.7755 0.5916 0.5916 1.7267 1.7267 2.0661 2.0661 2.0922 2.0922 2.2977 2.2977 2.4018 2.4018 2.4231 2.4231 2.4792 2.4792 2.6092 2.6092 2.6248 2.6248 2.7028 2.7028 3.4239 3.4239 5.0752 5.0752 5.1526 5.1526 6.1899 6.1899 7.7366 7.7366 8.0118 8.0118 11.2693 11.2693 11.9175 11.9175 12.7952 12.7952 14.3756 14.3756 k =-0.0777 0.1246 0.9454 ( 3564 PWs) bands (ev): -17.8083 -17.8083 -4.7028 -4.7028 -2.8657 -2.8657 -2.7786 -2.7786 0.6056 0.6056 1.7109 1.7109 2.0683 2.0683 2.0958 2.0958 2.2948 2.2948 2.4019 2.4019 2.4243 2.4243 2.4786 2.4786 2.6087 2.6087 2.6230 2.6230 2.7091 2.7091 3.3616 3.3616 5.0864 5.0864 5.2687 5.2687 6.1929 6.1929 7.7042 7.7042 8.0349 8.0349 11.2503 11.2503 11.9105 11.9105 12.7646 12.7646 14.3932 14.3932 k =-0.0874 0.1402 0.9454 ( 3564 PWs) bands (ev): -17.8088 -17.8088 -4.7021 -4.7021 -2.8635 -2.8635 -2.7819 -2.7819 0.6209 0.6209 1.6934 1.6934 2.0705 2.0705 2.0995 2.0995 2.2917 2.2917 2.4019 2.4019 2.4257 2.4257 2.4779 2.4779 2.6080 2.6080 2.6211 2.6211 2.7159 2.7159 3.3008 3.3008 5.0985 5.0985 5.3910 5.3910 6.1948 6.1948 7.6719 7.6719 8.0609 8.0609 11.2300 11.2300 11.9033 11.9033 12.7237 12.7237 14.4120 14.4120 k =-0.0971 0.1558 0.9454 ( 3564 PWs) bands (ev): -17.8093 -17.8093 -4.7013 -4.7013 -2.8611 -2.8611 -2.7855 -2.7855 0.6372 0.6372 1.6746 1.6746 2.0728 2.0728 2.1034 2.1034 2.2886 2.2886 2.4015 2.4015 2.4273 2.4273 2.4775 2.4775 2.6070 2.6070 2.6194 2.6194 2.7233 2.7233 3.2422 3.2422 5.1120 5.1120 5.5184 5.5184 6.1951 6.1951 7.6412 7.6412 8.0899 8.0899 11.2089 11.2089 11.8959 11.8959 12.6729 12.6729 14.2696 14.2696 k =-0.0971 0.1558 0.9454 ( 3564 PWs) bands (ev): -17.8093 -17.8093 -4.7013 -4.7013 -2.8611 -2.8611 -2.7855 -2.7855 0.6372 0.6372 1.6746 1.6746 2.0728 2.0728 2.1034 2.1034 2.2886 2.2886 2.4015 2.4015 2.4273 2.4273 2.4775 2.4775 2.6070 2.6070 2.6194 2.6194 2.7233 2.7233 3.2422 3.2422 5.1120 5.1120 5.5184 5.5184 6.1951 6.1951 7.6412 7.6412 8.0899 8.0899 11.2089 11.2089 11.8959 11.8959 12.6729 12.6729 14.2696 14.2696 k =-0.1040 0.1669 0.9322 ( 3564 PWs) bands (ev): -17.8097 -17.8097 -4.7006 -4.7006 -2.8596 -2.8596 -2.7877 -2.7877 0.6497 0.6497 1.6603 1.6603 2.0745 2.0745 2.1062 2.1062 2.2863 2.2863 2.4007 2.4007 2.4286 2.4286 2.4773 2.4773 2.6059 2.6059 2.6182 2.6182 2.7285 2.7285 3.2021 3.2021 5.1185 5.1185 5.6124 5.6124 6.1994 6.1994 7.6208 7.6208 8.1130 8.1130 11.1948 11.1948 11.8858 11.8858 12.6320 12.6320 14.1528 14.1528 k =-0.1110 0.1781 0.9191 ( 3568 PWs) bands (ev): -17.8102 -17.8102 -4.6999 -4.6999 -2.8590 -2.8590 -2.7889 -2.7889 0.6630 0.6630 1.6455 1.6455 2.0765 2.0765 2.1089 2.1089 2.2839 2.2839 2.3994 2.3994 2.4303 2.4303 2.4773 2.4773 2.6044 2.6044 2.6171 2.6171 2.7335 2.7335 3.1639 3.1639 5.1176 5.1176 5.7090 5.7090 6.2131 6.2131 7.6023 7.6023 8.1387 8.1387 11.1831 11.1831 11.8663 11.8663 12.5885 12.5885 14.0312 14.0312 k =-0.1179 0.1892 0.9060 ( 3566 PWs) bands (ev): -17.8107 -17.8107 -4.6992 -4.6992 -2.8597 -2.8597 -2.7886 -2.7886 0.6771 0.6771 1.6304 1.6304 2.0787 2.0787 2.1117 2.1117 2.2814 2.2814 2.3974 2.3974 2.4322 2.4322 2.4776 2.4776 2.6026 2.6026 2.6160 2.6160 2.7382 2.7382 3.1278 3.1278 5.1093 5.1093 5.8079 5.8079 6.2360 6.2360 7.5858 7.5858 8.1669 8.1669 11.1741 11.1741 11.8380 11.8380 12.5425 12.5425 13.9073 13.9073 k =-0.1249 0.2004 0.8928 ( 3558 PWs) bands (ev): -17.8113 -17.8113 -4.6984 -4.6984 -2.8619 -2.8619 -2.7866 -2.7866 0.6919 0.6919 1.6150 1.6150 2.0811 2.0811 2.1144 2.1144 2.2789 2.2789 2.3949 2.3949 2.4342 2.4342 2.4781 2.4781 2.6003 2.6003 2.6149 2.6149 2.7426 2.7426 3.0937 3.0937 5.0940 5.0940 5.9088 5.9088 6.2674 6.2674 7.5718 7.5718 8.1976 8.1976 11.1680 11.1680 11.8015 11.8015 12.4939 12.4939 13.7828 13.7828 k =-0.1318 0.2115 0.8797 ( 3558 PWs) bands (ev): -17.8119 -17.8119 -4.6976 -4.6976 -2.8656 -2.8656 -2.7829 -2.7829 0.7073 0.7073 1.5995 1.5995 2.0837 2.0837 2.1170 2.1170 2.2764 2.2764 2.3919 2.3919 2.4364 2.4364 2.4789 2.4789 2.5977 2.5977 2.6137 2.6137 2.7466 2.7466 3.0619 3.0619 5.0727 5.0727 6.0114 6.0114 6.3064 6.3064 7.5605 7.5605 8.2308 8.2308 11.1650 11.1650 11.7579 11.7579 12.4429 12.4429 13.6592 13.6592 k =-0.1388 0.2227 0.8666 ( 3554 PWs) bands (ev): -17.8125 -17.8125 -4.6969 -4.6969 -2.8706 -2.8706 -2.7777 -2.7777 0.7232 0.7232 1.5839 1.5839 2.0864 2.0864 2.1196 2.1196 2.2739 2.2739 2.3884 2.3884 2.4386 2.4386 2.4799 2.4799 2.5949 2.5949 2.6125 2.6125 2.7502 2.7502 3.0322 3.0322 5.0461 5.0461 6.1154 6.1154 6.3517 6.3517 7.5523 7.5523 8.2665 8.2665 11.1653 11.1653 11.7078 11.7078 12.3895 12.3895 13.5377 13.5377 k =-0.1457 0.2338 0.8534 ( 3554 PWs) bands (ev): -17.8131 -17.8131 -4.6961 -4.6961 -2.8766 -2.8766 -2.7711 -2.7711 0.7394 0.7394 1.5684 1.5684 2.0892 2.0892 2.1221 2.1221 2.2714 2.2714 2.3846 2.3846 2.4409 2.4409 2.4811 2.4811 2.5917 2.5917 2.6112 2.6112 2.7533 2.7533 3.0047 3.0047 5.0153 5.0153 6.2206 6.2206 6.4024 6.4024 7.5473 7.5473 8.3047 8.3047 11.1691 11.1691 11.6524 11.6524 12.3340 12.3340 13.4194 13.4194 k =-0.1527 0.2450 0.8403 ( 3554 PWs) bands (ev): -17.8138 -17.8138 -4.6953 -4.6953 -2.8834 -2.8834 -2.7635 -2.7635 0.7558 0.7558 1.5530 1.5530 2.0920 2.0920 2.1247 2.1247 2.2690 2.2690 2.3804 2.3804 2.4432 2.4432 2.4826 2.4826 2.5884 2.5884 2.6098 2.6098 2.7559 2.7559 2.9794 2.9794 4.9810 4.9810 6.3264 6.3264 6.4573 6.4573 7.5457 7.5457 8.3454 8.3454 11.1765 11.1765 11.5923 11.5923 12.2767 12.2767 13.3053 13.3053 k =-0.1596 0.2561 0.8271 ( 3558 PWs) bands (ev): -17.8145 -17.8145 -4.6946 -4.6946 -2.8907 -2.8907 -2.7551 -2.7551 0.7722 0.7722 1.5378 1.5378 2.0950 2.0950 2.1272 2.1272 2.2665 2.2665 2.3760 2.3760 2.4455 2.4455 2.4843 2.4843 2.5850 2.5850 2.6083 2.6083 2.7579 2.7579 2.9563 2.9563 4.9440 4.9440 6.4325 6.4325 6.5156 6.5156 7.5475 7.5475 8.3888 8.3888 11.1879 11.1879 11.5282 11.5282 12.2179 12.2179 13.1963 13.1963 k =-0.1666 0.2673 0.8140 ( 3558 PWs) bands (ev): -17.8152 -17.8152 -4.6939 -4.6939 -2.8983 -2.8983 -2.7460 -2.7460 0.7887 0.7887 1.5229 1.5229 2.0980 2.0980 2.1297 2.1297 2.2641 2.2641 2.3713 2.3713 2.4479 2.4479 2.4861 2.4861 2.5814 2.5814 2.6068 2.6068 2.7594 2.7594 2.9354 2.9354 4.9052 4.9052 6.5378 6.5378 6.5771 6.5771 7.5529 7.5529 8.4349 8.4349 11.2032 11.2032 11.4607 11.4607 12.1582 12.1582 13.0930 13.0930 k =-0.1735 0.2784 0.8009 ( 3555 PWs) bands (ev): -17.8159 -17.8159 -4.6933 -4.6933 -2.9061 -2.9061 -2.7364 -2.7364 0.8049 0.8049 1.5083 1.5083 2.1011 2.1011 2.1322 2.1322 2.2616 2.2616 2.3665 2.3665 2.4503 2.4503 2.4881 2.4881 2.5777 2.5777 2.6051 2.6051 2.7602 2.7602 2.9167 2.9167 4.8650 4.8650 6.6321 6.6321 6.6507 6.6507 7.5617 7.5617 8.4839 8.4839 11.2225 11.2225 11.3905 11.3905 12.0985 12.0985 12.9958 12.9958 k =-0.1805 0.2896 0.7877 ( 3551 PWs) bands (ev): -17.8165 -17.8165 -4.6927 -4.6927 -2.9141 -2.9141 -2.7265 -2.7265 0.8209 0.8209 1.4942 1.4942 2.1043 2.1043 2.1348 2.1348 2.2591 2.2591 2.3616 2.3616 2.4528 2.4528 2.4903 2.4903 2.5740 2.5740 2.6033 2.6033 2.7603 2.7603 2.9001 2.9001 4.8241 4.8241 6.6991 6.6991 6.7515 6.7515 7.5737 7.5737 8.5361 8.5361 11.2449 11.2449 11.3191 11.3191 12.0394 12.0394 12.9049 12.9049 k =-0.1874 0.3007 0.7746 ( 3556 PWs) bands (ev): -17.8172 -17.8172 -4.6922 -4.6922 -2.9220 -2.9220 -2.7164 -2.7164 0.8365 0.8365 1.4807 1.4807 2.1074 2.1074 2.1374 2.1374 2.2564 2.2564 2.3567 2.3567 2.4552 2.4552 2.4925 2.4925 2.5702 2.5702 2.6014 2.6014 2.7596 2.7596 2.8857 2.8857 4.7829 4.7829 6.7633 6.7633 6.8538 6.8538 7.5887 7.5887 8.5916 8.5916 11.2342 11.2342 11.2831 11.2831 11.9821 11.9821 12.8205 12.8205 k =-0.1943 0.3119 0.7615 ( 3558 PWs) bands (ev): -17.8179 -17.8179 -4.6918 -4.6918 -2.9297 -2.9297 -2.7061 -2.7061 0.8515 0.8515 1.4677 1.4677 2.1107 2.1107 2.1401 2.1401 2.2536 2.2536 2.3518 2.3518 2.4577 2.4577 2.4948 2.4948 2.5665 2.5665 2.5994 2.5994 2.7582 2.7582 2.8733 2.8733 4.7420 4.7420 6.8273 6.8273 6.9541 6.9541 7.6064 7.6064 8.6509 8.6509 11.1608 11.1608 11.3126 11.3126 11.9274 11.9274 12.7422 12.7422 k =-0.2013 0.3230 0.7483 ( 3558 PWs) bands (ev): -17.8186 -17.8186 -4.6914 -4.6914 -2.9373 -2.9373 -2.6959 -2.6959 0.8660 0.8660 1.4553 1.4553 2.1141 2.1141 2.1428 2.1428 2.2506 2.2506 2.3471 2.3471 2.4602 2.4602 2.4971 2.4971 2.5629 2.5629 2.5974 2.5974 2.7561 2.7561 2.8629 2.8629 4.7016 4.7016 6.8907 6.8907 7.0513 7.0513 7.6262 7.6262 8.7142 8.7142 11.0825 11.0825 11.3504 11.3504 11.8763 11.8763 12.6697 12.6697 k =-0.2082 0.3341 0.7352 ( 3558 PWs) bands (ev): -17.8192 -17.8192 -4.6911 -4.6911 -2.9446 -2.9446 -2.6858 -2.6858 0.8797 0.8797 1.4436 1.4436 2.1175 2.1175 2.1456 2.1456 2.2473 2.2473 2.3426 2.3426 2.4626 2.4626 2.4994 2.4994 2.5595 2.5595 2.5954 2.5954 2.7533 2.7533 2.8543 2.8543 4.6622 4.6622 6.9535 6.9535 7.1447 7.1447 7.6477 7.6477 8.7820 8.7820 11.0031 11.0031 11.3935 11.3935 11.8297 11.8297 12.6023 12.6023 k =-0.2152 0.3453 0.7221 ( 3561 PWs) bands (ev): -17.8199 -17.8199 -4.6908 -4.6908 -2.9517 -2.9517 -2.6759 -2.6759 0.8927 0.8927 1.4326 1.4326 2.1211 2.1211 2.1483 2.1483 2.2437 2.2437 2.3383 2.3383 2.4651 2.4651 2.5015 2.5015 2.5562 2.5562 2.5933 2.5933 2.7501 2.7501 2.8473 2.8473 4.6241 4.6241 7.0153 7.0153 7.2333 7.2333 7.6700 7.6700 8.8547 8.8547 10.9236 10.9236 11.4414 11.4414 11.7883 11.7883 12.5369 12.5369 k =-0.2221 0.3564 0.7089 ( 3563 PWs) bands (ev): -17.8204 -17.8204 -4.6906 -4.6906 -2.9583 -2.9583 -2.6663 -2.6663 0.9049 0.9049 1.4224 1.4224 2.1247 2.1247 2.1511 2.1511 2.2399 2.2399 2.3343 2.3343 2.4675 2.4675 2.5036 2.5036 2.5531 2.5531 2.5913 2.5913 2.7464 2.7464 2.8417 2.8417 4.5876 4.5876 7.0760 7.0760 7.3165 7.3165 7.6926 7.6926 8.9325 8.9325 10.8449 10.8449 11.4941 11.4941 11.7526 11.7526 12.4062 12.4062 k =-0.2291 0.3676 0.6958 ( 3564 PWs) bands (ev): -17.8210 -17.8210 -4.6905 -4.6905 -2.9645 -2.9645 -2.6571 -2.6571 0.9161 0.9161 1.4130 1.4130 2.1285 2.1285 2.1538 2.1538 2.2358 2.2358 2.3306 2.3306 2.4699 2.4699 2.5054 2.5054 2.5504 2.5504 2.5893 2.5893 2.7426 2.7426 2.8373 2.8373 4.5532 4.5532 7.1351 7.1351 7.3935 7.3935 7.7147 7.7147 9.0156 9.0156 10.7681 10.7681 11.5505 11.5505 11.7234 11.7234 12.2304 12.2304 k =-0.2360 0.3787 0.6827 ( 3560 PWs) bands (ev): -17.8215 -17.8215 -4.6904 -4.6904 -2.9703 -2.9703 -2.6485 -2.6485 0.9264 0.9264 1.4044 1.4044 2.1324 2.1324 2.1566 2.1566 2.2315 2.2315 2.3273 2.3273 2.4722 2.4722 2.5070 2.5070 2.5480 2.5480 2.5875 2.5875 2.7388 2.7388 2.8338 2.8338 4.5210 4.5210 7.1924 7.1924 7.4638 7.4638 7.7354 7.7354 9.1041 9.1041 10.6942 10.6942 11.6078 11.6078 11.7024 11.7024 12.0576 12.0576 k =-0.2430 0.3899 0.6695 ( 3552 PWs) bands (ev): -17.8220 -17.8220 -4.6903 -4.6903 -2.9755 -2.9755 -2.6404 -2.6404 0.9357 0.9357 1.3967 1.3967 2.1363 2.1363 2.1592 2.1592 2.2270 2.2270 2.3243 2.3243 2.4745 2.4745 2.5082 2.5082 2.5460 2.5460 2.5858 2.5858 2.7351 2.7351 2.8310 2.8310 4.4914 4.4914 7.2476 7.2476 7.5268 7.5268 7.7541 7.7541 9.1976 9.1976 10.6244 10.6244 11.6472 11.6472 11.7030 11.7030 11.8956 11.8956 k =-0.2499 0.4010 0.6564 ( 3550 PWs) bands (ev): -17.8224 -17.8224 -4.6902 -4.6902 -2.9802 -2.9802 -2.6331 -2.6331 0.9439 0.9439 1.3899 1.3899 2.1403 2.1403 2.1618 2.1618 2.2223 2.2223 2.3217 2.3217 2.4767 2.4767 2.5091 2.5091 2.5444 2.5444 2.5842 2.5842 2.7316 2.7316 2.8288 2.8288 4.4646 4.4646 7.3001 7.3001 7.5823 7.5823 7.7702 7.7702 9.2954 9.2954 10.5597 10.5597 11.6351 11.6351 11.6955 11.6955 11.8081 11.8081 k =-0.2569 0.4122 0.6433 ( 3552 PWs) bands (ev): -17.8228 -17.8228 -4.6902 -4.6902 -2.9844 -2.9844 -2.6266 -2.6266 0.9511 0.9511 1.3839 1.3839 2.1442 2.1442 2.1642 2.1642 2.2175 2.2175 2.3194 2.3194 2.4787 2.4787 2.5095 2.5095 2.5432 2.5432 2.5827 2.5827 2.7285 2.7285 2.8270 2.8270 4.4409 4.4409 7.3493 7.3493 7.6303 7.6303 7.7831 7.7831 9.3964 9.3964 10.5011 10.5011 11.5277 11.5277 11.6580 11.6580 11.8614 11.8614 k =-0.2638 0.4233 0.6301 ( 3552 PWs) bands (ev): -17.8231 -17.8231 -4.6902 -4.6902 -2.9879 -2.9879 -2.6210 -2.6210 0.9572 0.9572 1.3789 1.3789 2.1481 2.1481 2.1666 2.1666 2.2127 2.2127 2.3175 2.3175 2.4805 2.4805 2.5096 2.5096 2.5424 2.5424 2.5815 2.5815 2.7259 2.7259 2.8257 2.8257 4.4204 4.4204 7.3944 7.3944 7.6706 7.6706 7.7925 7.7925 9.4986 9.4986 10.4497 10.4497 11.3827 11.3827 11.6503 11.6503 11.9392 11.9392 k =-0.2708 0.4345 0.6170 ( 3550 PWs) bands (ev): -17.8234 -17.8234 -4.6902 -4.6902 -2.9908 -2.9908 -2.6163 -2.6163 0.9622 0.9622 1.3747 1.3747 2.1516 2.1516 2.1689 2.1689 2.2081 2.2081 2.3159 2.3159 2.4822 2.4822 2.5095 2.5095 2.5418 2.5418 2.5804 2.5804 2.7236 2.7236 2.8246 2.8246 4.4034 4.4034 7.4344 7.4344 7.7034 7.7034 7.7985 7.7985 9.5989 9.5989 10.4064 10.4064 11.2436 11.2436 11.6481 11.6481 12.0238 12.0238 k =-0.2777 0.4456 0.6039 ( 3546 PWs) bands (ev): -17.8236 -17.8236 -4.6902 -4.6902 -2.9931 -2.9931 -2.6125 -2.6125 0.9661 0.9661 1.3715 1.3715 2.1547 2.1547 2.1712 2.1712 2.2037 2.2037 2.3147 2.3147 2.4835 2.4835 2.5092 2.5092 2.5415 2.5415 2.5796 2.5796 2.7218 2.7218 2.8238 2.8238 4.3900 4.3900 7.4681 7.4681 7.7289 7.7289 7.8014 7.8014 9.6926 9.6926 10.3718 10.3718 11.1191 11.1191 11.6483 11.6483 12.1110 12.1110 k =-0.2847 0.4568 0.5907 ( 3547 PWs) bands (ev): -17.8237 -17.8237 -4.6902 -4.6902 -2.9948 -2.9948 -2.6098 -2.6098 0.9689 0.9689 1.3692 1.3692 2.1571 2.1571 2.1733 2.1733 2.1998 2.1998 2.3138 2.3138 2.4846 2.4846 2.5089 2.5089 2.5414 2.5414 2.5791 2.5791 2.7206 2.7206 2.8233 2.8233 4.3803 4.3803 7.4939 7.4939 7.7472 7.7472 7.8020 7.8020 9.7723 9.7723 10.3466 10.3466 11.0172 11.0172 11.6497 11.6497 12.1502 12.1502 k =-0.2916 0.4679 0.5776 ( 3545 PWs) bands (ev): -17.8238 -17.8238 -4.6902 -4.6902 -2.9958 -2.9958 -2.6082 -2.6082 0.9705 0.9705 1.3678 1.3678 2.1586 2.1586 2.1750 2.1750 2.1970 2.1970 2.3133 2.3133 2.4852 2.4852 2.5087 2.5087 2.5413 2.5413 2.5787 2.5787 2.7198 2.7198 2.8230 2.8230 4.3745 4.3745 7.5102 7.5102 7.7584 7.7584 7.8015 7.8015 9.8277 9.8277 10.3313 10.3313 10.9486 10.9486 11.6510 11.6510 12.1404 12.1404 k =-0.2985 0.4791 0.5645 ( 3549 PWs) bands (ev): -17.8239 -17.8239 -4.6902 -4.6902 -2.9961 -2.9961 -2.6077 -2.6077 0.9711 0.9711 1.3673 1.3673 2.1591 2.1591 2.1756 2.1756 2.1960 2.1960 2.3131 2.3131 2.4854 2.4854 2.5086 2.5086 2.5413 2.5413 2.5786 2.5786 2.7195 2.7195 2.8229 2.8229 4.3725 4.3725 7.5159 7.5159 7.7622 7.7622 7.8010 7.8010 9.8478 9.8478 10.3261 10.3261 10.9240 10.9240 11.6515 11.6515 12.1367 12.1367 k =-0.2985 0.4791 0.5645 ( 3549 PWs) bands (ev): -17.8239 -17.8239 -4.6902 -4.6902 -2.9961 -2.9961 -2.6077 -2.6077 0.9711 0.9711 1.3673 1.3673 2.1591 2.1591 2.1756 2.1756 2.1960 2.1960 2.3131 2.3131 2.4854 2.4854 2.5086 2.5086 2.5413 2.5413 2.5786 2.5786 2.7195 2.7195 2.8229 2.8229 4.3725 4.3725 7.5159 7.5159 7.7622 7.7622 7.8010 7.8010 9.8478 9.8478 10.3261 10.3261 10.9240 10.9240 11.6515 11.6515 12.1367 12.1367 k =-0.2914 0.4676 0.5510 ( 3549 PWs) bands (ev): -17.8235 -17.8235 -4.6919 -4.6919 -2.9997 -2.9997 -2.6047 -2.6047 0.9726 0.9726 1.3888 1.3888 2.1620 2.1620 2.1774 2.1774 2.2030 2.2030 2.3059 2.3059 2.4907 2.4907 2.5106 2.5106 2.5390 2.5390 2.5720 2.5720 2.7238 2.7238 2.8202 2.8202 4.3496 4.3496 7.5298 7.5298 7.6768 7.6768 7.7344 7.7344 9.7510 9.7510 10.4219 10.4219 10.8807 10.8807 11.7039 11.7039 12.1913 12.1913 k =-0.2843 0.4562 0.5376 ( 3555 PWs) bands (ev): -17.8232 -17.8232 -4.6932 -4.6932 -3.0027 -3.0027 -2.6017 -2.6017 0.9703 0.9703 1.4102 1.4102 2.1643 2.1643 2.1791 2.1791 2.2101 2.2101 2.2982 2.2982 2.4957 2.4957 2.5131 2.5131 2.5367 2.5367 2.5657 2.5657 2.7208 2.7208 2.8233 2.8233 4.3365 4.3365 7.5425 7.5425 7.5968 7.5968 7.6698 7.6698 9.6534 9.6534 10.5169 10.5169 10.8415 10.8415 11.7605 11.7605 12.2508 12.2508 k =-0.2772 0.4448 0.5241 ( 3547 PWs) bands (ev): -17.8230 -17.8230 -4.6942 -4.6942 -3.0048 -3.0048 -2.5987 -2.5987 0.9639 0.9639 1.4316 1.4316 2.1662 2.1662 2.1808 2.1808 2.2170 2.2170 2.2903 2.2903 2.5004 2.5004 2.5160 2.5160 2.5345 2.5345 2.5596 2.5596 2.7099 2.7099 2.8341 2.8341 4.3324 4.3324 7.5057 7.5057 7.5705 7.5705 7.6077 7.6077 9.5556 9.5556 10.6103 10.6103 10.8068 10.8068 11.8211 11.8211 12.3151 12.3151 k =-0.2701 0.4334 0.5107 ( 3547 PWs) bands (ev): -17.8228 -17.8228 -4.6947 -4.6947 -3.0061 -3.0061 -2.5959 -2.5959 0.9532 0.9532 1.4526 1.4526 2.1676 2.1676 2.1825 2.1825 2.2232 2.2232 2.2830 2.2830 2.5048 2.5048 2.5191 2.5191 2.5324 2.5324 2.5540 2.5540 2.6929 2.6929 2.8516 2.8516 4.3364 4.3364 7.4300 7.4300 7.5480 7.5480 7.5881 7.5881 9.4579 9.4579 10.6990 10.6990 10.7788 10.7788 11.8854 11.8854 12.3840 12.3840 k =-0.2630 0.4220 0.4973 ( 3555 PWs) bands (ev): -17.8227 -17.8227 -4.6949 -4.6949 -3.0065 -3.0065 -2.5933 -2.5933 0.9381 0.9381 1.4730 1.4730 2.1686 2.1686 2.1840 2.1840 2.2275 2.2275 2.2772 2.2772 2.5085 2.5085 2.5222 2.5222 2.5310 2.5310 2.5486 2.5486 2.6727 2.6727 2.8742 2.8742 4.3476 4.3476 7.3550 7.3550 7.4921 7.4921 7.6093 7.6093 9.3607 9.3607 10.7372 10.7372 10.8029 10.8029 11.9532 11.9532 12.4573 12.4573 k =-0.2559 0.4106 0.4838 ( 3559 PWs) bands (ev): -17.8226 -17.8226 -4.6947 -4.6947 -3.0060 -3.0060 -2.5909 -2.5909 0.9185 0.9185 1.4928 1.4928 2.1691 2.1691 2.1855 2.1855 2.2282 2.2282 2.2747 2.2747 2.5111 2.5111 2.5244 2.5244 2.5311 2.5311 2.5438 2.5438 2.6515 2.6515 2.9008 2.9008 4.3647 4.3647 7.2824 7.2824 7.4400 7.4400 7.6329 7.6329 9.2642 9.2642 10.7182 10.7182 10.8849 10.8849 12.0241 12.0241 12.5349 12.5349 k =-0.2488 0.3992 0.4704 ( 3559 PWs) bands (ev): -17.8227 -17.8227 -4.6940 -4.6940 -3.0047 -3.0047 -2.5887 -2.5887 0.8943 0.8943 1.5117 1.5117 2.1692 2.1692 2.1869 2.1869 2.2247 2.2247 2.2763 2.2763 2.5120 2.5120 2.5250 2.5250 2.5340 2.5340 2.5396 2.5396 2.6309 2.6309 2.9312 2.9312 4.3866 4.3866 7.2125 7.2125 7.3921 7.3921 7.6589 7.6589 9.1686 9.1686 10.6989 10.6989 10.9668 10.9668 12.0981 12.0981 12.6166 12.6166 k =-0.2417 0.3878 0.4569 ( 3565 PWs) bands (ev): -17.8228 -17.8228 -4.6928 -4.6928 -3.0024 -3.0024 -2.5867 -2.5867 0.8656 0.8656 1.5295 1.5295 2.1687 2.1687 2.1880 2.1880 2.2180 2.2180 2.2810 2.2810 2.5113 2.5113 2.5244 2.5244 2.5361 2.5361 2.5386 2.5386 2.6122 2.6122 2.9650 2.9650 4.4124 4.4124 7.1454 7.1454 7.3490 7.3490 7.6870 7.6870 9.0743 9.0743 10.6826 10.6826 11.0441 11.0441 12.1747 12.1747 12.7023 12.7023 k =-0.2346 0.3764 0.4435 ( 3565 PWs) bands (ev): -17.8229 -17.8229 -4.6912 -4.6912 -2.9992 -2.9992 -2.5850 -2.5850 0.8326 0.8326 1.5461 1.5461 2.1677 2.1677 2.1889 2.1889 2.2101 2.2101 2.2871 2.2871 2.5093 2.5093 2.5230 2.5230 2.5334 2.5334 2.5439 2.5439 2.5964 2.5964 3.0022 3.0022 4.4408 4.4408 7.0814 7.0814 7.3111 7.3111 7.7175 7.7175 8.9813 8.9813 10.6695 10.6695 11.1153 11.1153 12.2538 12.2538 12.7917 12.7917 k =-0.2275 0.3650 0.4301 ( 3563 PWs) bands (ev): -17.8232 -17.8232 -4.6892 -4.6892 -2.9951 -2.9951 -2.5836 -2.5836 0.7954 0.7954 1.5613 1.5613 2.1658 2.1658 2.1892 2.1892 2.2024 2.2024 2.2937 2.2937 2.5065 2.5065 2.5209 2.5209 2.5307 2.5307 2.5496 2.5496 2.5846 2.5846 3.0428 3.0428 4.4711 4.4711 7.0203 7.0203 7.2789 7.2789 7.7503 7.7503 8.8898 8.8898 10.6596 10.6596 11.1786 11.1786 12.3349 12.3349 12.8848 12.8848 k =-0.2204 0.3536 0.4166 ( 3567 PWs) bands (ev): -17.8235 -17.8235 -4.6867 -4.6867 -2.9900 -2.9900 -2.5825 -2.5825 0.7544 0.7544 1.5750 1.5750 2.1628 2.1628 2.1881 2.1881 2.1966 2.1966 2.3000 2.3000 2.5032 2.5032 2.5184 2.5184 2.5274 2.5274 2.5553 2.5553 2.5773 2.5773 3.0867 3.0867 4.5022 4.5022 6.9624 6.9624 7.2530 7.2530 7.7854 7.7854 8.8000 8.8000 10.6527 10.6527 11.2325 11.2325 12.4179 12.4179 12.9812 12.9812 k =-0.2132 0.3422 0.4032 ( 3561 PWs) bands (ev): -17.8239 -17.8239 -4.6838 -4.6838 -2.9840 -2.9840 -2.5817 -2.5817 0.7098 0.7098 1.5871 1.5871 2.1585 2.1585 2.1848 2.1848 2.1941 2.1941 2.3057 2.3057 2.4996 2.4996 2.5161 2.5161 2.5237 2.5237 2.5606 2.5606 2.5745 2.5745 3.1340 3.1340 4.5333 4.5333 6.9077 6.9077 7.2336 7.2336 7.8229 7.8229 8.7120 8.7120 10.6485 10.6485 11.2752 11.2752 12.5024 12.5024 13.0807 13.0807 k =-0.2061 0.3308 0.3898 ( 3561 PWs) bands (ev): -17.8243 -17.8243 -4.6805 -4.6805 -2.9770 -2.9770 -2.5811 -2.5811 0.6621 0.6621 1.5976 1.5976 2.1530 2.1530 2.1808 2.1808 2.1932 2.1932 2.3105 2.3105 2.4961 2.4961 2.5140 2.5140 2.5203 2.5203 2.5642 2.5642 2.5760 2.5760 3.1846 3.1846 4.5638 4.5638 6.8563 6.8563 7.2213 7.2213 7.8628 7.8628 8.6259 8.6259 10.6468 10.6468 11.3048 11.3048 12.5880 12.5880 13.1829 13.1829 k =-0.1990 0.3194 0.3763 ( 3563 PWs) bands (ev): -17.8248 -17.8248 -4.6768 -4.6768 -2.9691 -2.9691 -2.5808 -2.5808 0.6115 0.6115 1.6065 1.6065 2.1468 2.1468 2.1775 2.1775 2.1926 2.1926 2.3144 2.3144 2.4930 2.4930 2.5119 2.5119 2.5181 2.5181 2.5664 2.5664 2.5808 2.5808 3.2383 3.2383 4.5929 4.5929 6.8083 6.8083 7.2165 7.2165 7.9050 7.9050 8.5418 8.5418 10.6471 10.6471 11.3199 11.3199 12.6745 12.6745 13.2871 13.2871 k =-0.1919 0.3080 0.3629 ( 3559 PWs) bands (ev): -17.8253 -17.8253 -4.6727 -4.6727 -2.9602 -2.9602 -2.5807 -2.5807 0.5587 0.5587 1.6138 1.6138 2.1404 2.1404 2.1746 2.1746 2.1916 2.1916 2.3173 2.3173 2.4904 2.4904 2.5097 2.5097 2.5177 2.5177 2.5680 2.5680 2.5869 2.5869 3.2951 3.2951 4.6201 4.6201 6.7640 6.7640 7.2194 7.2194 7.9496 7.9496 8.4598 8.4598 10.6492 10.6492 11.3195 11.3195 12.7615 12.7615 13.3918 13.3918 k =-0.1848 0.2966 0.3494 ( 3551 PWs) bands (ev): -17.8259 -17.8259 -4.6684 -4.6684 -2.9505 -2.9505 -2.5808 -2.5808 0.5038 0.5038 1.6196 1.6196 2.1342 2.1342 2.1719 2.1719 2.1904 2.1904 2.3194 2.3194 2.4884 2.4884 2.5075 2.5075 2.5190 2.5190 2.5698 2.5698 2.5937 2.5937 3.3547 3.3547 4.6448 4.6448 6.7233 6.7233 7.2303 7.2303 7.9966 7.9966 8.3799 8.3799 10.6523 10.6523 11.3033 11.3033 12.8489 12.8489 13.4936 13.4936 k =-0.1777 0.2852 0.3360 ( 3561 PWs) bands (ev): -17.8266 -17.8266 -4.6638 -4.6638 -2.9398 -2.9398 -2.5811 -2.5811 0.4474 0.4474 1.6239 1.6239 2.1283 2.1283 2.1693 2.1693 2.1886 2.1886 2.3207 2.3207 2.4866 2.4866 2.5055 2.5055 2.5218 2.5218 2.5716 2.5716 2.6007 2.6007 3.4170 3.4170 4.6668 4.6668 6.6865 6.6865 7.2493 7.2493 8.0459 8.0459 8.3024 8.3024 10.6559 10.6559 11.2718 11.2718 12.9365 12.9365 13.4226 13.4226 k =-0.1706 0.2737 0.3226 ( 3569 PWs) bands (ev): -17.8273 -17.8273 -4.6589 -4.6589 -2.9282 -2.9282 -2.5816 -2.5816 0.3899 0.3899 1.6269 1.6269 2.1230 2.1230 2.1667 2.1667 2.1864 2.1864 2.3215 2.3215 2.4851 2.4851 2.5037 2.5037 2.5259 2.5259 2.5735 2.5735 2.6077 2.6077 3.4816 3.4816 4.6858 4.6858 6.6538 6.6538 7.2764 7.2764 8.0973 8.0973 8.2272 8.2272 10.6591 10.6591 11.2262 11.2262 13.0238 13.0238 13.2936 13.2936 k =-0.1635 0.2623 0.3091 ( 3569 PWs) bands (ev): -17.8280 -17.8280 -4.6538 -4.6538 -2.9158 -2.9158 -2.5822 -2.5822 0.3315 0.3315 1.6287 1.6287 2.1181 2.1181 2.1640 2.1640 2.1838 2.1838 2.3219 2.3219 2.4838 2.4838 2.5023 2.5023 2.5311 2.5311 2.5754 2.5754 2.6149 2.6149 3.5482 3.5482 4.7017 4.7017 6.6254 6.6254 7.3117 7.3117 8.1506 8.1506 8.1548 8.1548 10.6611 10.6611 11.1685 11.1685 13.1050 13.1050 13.1500 13.1500 k =-0.1564 0.2509 0.2957 ( 3561 PWs) bands (ev): -17.8288 -17.8288 -4.6486 -4.6486 -2.9026 -2.9026 -2.5828 -2.5828 0.2727 0.2727 1.6295 1.6295 2.1138 2.1138 2.1611 2.1611 2.1809 2.1809 2.3221 2.3221 2.4825 2.4825 2.5012 2.5012 2.5371 2.5371 2.5774 2.5774 2.6221 2.6221 3.6165 3.6165 4.7144 4.7144 6.6014 6.6014 7.3548 7.3548 8.0841 8.0841 8.2067 8.2067 10.6604 10.6604 11.1007 11.1007 12.9807 12.9807 13.2023 13.2023 k =-0.1493 0.2395 0.2822 ( 3557 PWs) bands (ev): -17.8295 -17.8295 -4.6433 -4.6433 -2.8886 -2.8886 -2.5835 -2.5835 0.2137 0.2137 1.6292 1.6292 2.1099 2.1099 2.1581 2.1581 2.1777 2.1777 2.3222 2.3222 2.4812 2.4812 2.5004 2.5004 2.5437 2.5437 2.5794 2.5794 2.6293 2.6293 3.6860 3.6860 4.7241 4.7241 6.5822 6.5822 7.4056 7.4056 8.0164 8.0164 8.2643 8.2643 10.6556 10.6556 11.0251 11.0251 12.8195 12.8195 13.2895 13.2895 k =-0.1422 0.2281 0.2688 ( 3547 PWs) bands (ev): -17.8303 -17.8303 -4.6379 -4.6379 -2.8741 -2.8741 -2.5841 -2.5841 0.1549 0.1549 1.6281 1.6281 2.1064 2.1064 2.1548 2.1548 2.1744 2.1744 2.3223 2.3223 2.4800 2.4800 2.4999 2.4999 2.5505 2.5505 2.5815 2.5815 2.6366 2.6366 3.7563 3.7563 4.7309 4.7309 6.5681 6.5681 7.4636 7.4636 7.9513 7.9513 8.3237 8.3237 10.6448 10.6448 10.9436 10.9436 12.6614 12.6614 13.3770 13.3770 k =-0.1351 0.2167 0.2554 ( 3561 PWs) bands (ev): -17.8312 -17.8312 -4.6325 -4.6325 -2.8590 -2.8590 -2.5846 -2.5846 0.0966 0.0966 1.6263 1.6263 2.1032 2.1032 2.1513 2.1513 2.1709 2.1709 2.3223 2.3223 2.4789 2.4789 2.4996 2.4996 2.5574 2.5574 2.5836 2.5836 2.6438 2.6438 3.8268 3.8268 4.7351 4.7351 6.5593 6.5593 7.5284 7.5284 7.8889 7.8889 8.3848 8.3848 10.6258 10.6258 10.8581 10.8581 12.5113 12.5113 13.4640 13.4640 k =-0.1279 0.2053 0.2419 ( 3553 PWs) bands (ev): -17.8320 -17.8320 -4.6272 -4.6272 -2.8435 -2.8435 -2.5849 -2.5849 0.0390 0.0390 1.6239 1.6239 2.1005 2.1005 2.1474 2.1474 2.1675 2.1675 2.3225 2.3225 2.4778 2.4778 2.4996 2.4996 2.5642 2.5642 2.5859 2.5859 2.6510 2.6510 3.8971 3.8971 4.7368 4.7368 6.5561 6.5561 7.5995 7.5995 7.8293 7.8293 8.4473 8.4473 10.5961 10.5961 10.7700 10.7700 12.3731 12.3731 13.5500 13.5500 k =-0.1208 0.1939 0.2285 ( 3533 PWs) bands (ev): -17.8328 -17.8328 -4.6218 -4.6218 -2.8278 -2.8278 -2.5849 -2.5849 -0.0176 -0.0176 1.6211 1.6211 2.0980 2.0980 2.1433 2.1433 2.1644 2.1644 2.3227 2.3227 2.4768 2.4768 2.4997 2.4997 2.5705 2.5705 2.5883 2.5883 2.6582 2.6582 3.9666 3.9666 4.7366 4.7366 6.5588 6.5588 7.6764 7.6764 7.7726 7.7726 8.5109 8.5109 10.5532 10.5532 10.6805 10.6805 12.2502 12.2502 13.6347 13.6347 k =-0.1137 0.1825 0.2150 ( 3533 PWs) bands (ev): -17.8336 -17.8336 -4.6166 -4.6166 -2.8120 -2.8120 -2.5845 -2.5845 -0.0730 -0.0730 1.6178 1.6178 2.0957 2.0957 2.1388 2.1388 2.1614 2.1614 2.3229 2.3229 2.4758 2.4758 2.5001 2.5001 2.5762 2.5762 2.5911 2.5911 2.6653 2.6653 4.0346 4.0346 4.7345 4.7345 6.5679 6.5679 7.7177 7.7177 7.7594 7.7594 8.5755 8.5755 10.4950 10.4950 10.5908 10.5908 12.1452 12.1452 13.7173 13.7173 k =-0.1066 0.1711 0.2016 ( 3533 PWs) bands (ev): -17.8344 -17.8344 -4.6116 -4.6116 -2.7964 -2.7964 -2.5836 -2.5836 -0.1270 -0.1270 1.6143 1.6143 2.0936 2.0936 2.1340 2.1340 2.1587 2.1587 2.3232 2.3232 2.4749 2.4749 2.5005 2.5005 2.5810 2.5810 2.5944 2.5944 2.6724 2.6724 4.1007 4.1007 4.7311 4.7311 6.5835 6.5835 7.6672 7.6672 7.8458 7.8458 8.6407 8.6407 10.4202 10.4202 10.5017 10.5017 12.0597 12.0597 13.7967 13.7967 k =-0.0995 0.1597 0.1882 ( 3525 PWs) bands (ev): -17.8352 -17.8352 -4.6067 -4.6067 -2.7811 -2.7811 -2.5821 -2.5821 -0.1791 -0.1791 1.6106 1.6106 2.0918 2.0918 2.1290 2.1290 2.1563 2.1563 2.3235 2.3235 2.4741 2.4741 2.5010 2.5010 2.5848 2.5848 2.5984 2.5984 2.6793 2.6793 4.1642 4.1642 4.7265 4.7265 6.6058 6.6058 7.6192 7.6192 7.9365 7.9365 8.7062 8.7062 10.3289 10.3289 10.4139 10.4139 11.9938 11.9938 13.7681 13.7681 k =-0.0924 0.1483 0.1747 ( 3539 PWs) bands (ev): -17.8360 -17.8360 -4.6021 -4.6021 -2.7666 -2.7666 -2.5797 -2.5797 -0.2294 -0.2294 1.6068 1.6068 2.0900 2.0900 2.1239 2.1239 2.1541 2.1541 2.3237 2.3237 2.4734 2.4734 2.5016 2.5016 2.5876 2.5876 2.6026 2.6026 2.6860 2.6860 4.2245 4.2245 4.7211 4.7211 6.6352 6.6352 7.5742 7.5742 8.0308 8.0308 8.7716 8.7716 10.2226 10.2226 10.3278 10.3278 11.9461 11.9461 13.6820 13.6820 k =-0.0853 0.1369 0.1613 ( 3531 PWs) bands (ev): -17.8367 -17.8367 -4.5976 -4.5976 -2.7530 -2.7530 -2.5764 -2.5764 -0.2774 -0.2774 1.6030 1.6030 2.0884 2.0884 2.1189 2.1189 2.1522 2.1522 2.3241 2.3241 2.4727 2.4727 2.5023 2.5023 2.5899 2.5899 2.6070 2.6070 2.6926 2.6926 4.2813 4.2813 4.7151 4.7151 6.6715 6.6715 7.5323 7.5323 8.1278 8.1278 8.8364 8.8364 10.1041 10.1041 10.2434 10.2434 11.9144 11.9144 13.5832 13.5832 k =-0.0782 0.1255 0.1478 ( 3527 PWs) bands (ev): -17.8374 -17.8374 -4.5935 -4.5935 -2.7406 -2.7406 -2.5721 -2.5721 -0.3229 -0.3229 1.5993 1.5993 2.0870 2.0870 2.1139 2.1139 2.1505 2.1505 2.3244 2.3244 2.4722 2.4722 2.5029 2.5029 2.5917 2.5917 2.6112 2.6112 2.6988 2.6988 4.3340 4.3340 4.7088 4.7088 6.7147 6.7147 7.4936 7.4936 8.2271 8.2271 8.9000 8.9000 9.9765 9.9765 10.1609 10.1609 11.8957 11.8957 13.4776 13.4776 k =-0.0711 0.1141 0.1344 ( 3529 PWs) bands (ev): -17.8381 -17.8381 -4.5896 -4.5896 -2.7297 -2.7297 -2.5667 -2.5667 -0.3657 -0.3657 1.5956 1.5956 2.0857 2.0857 2.1090 2.1090 2.1490 2.1490 2.3247 2.3247 2.4717 2.4717 2.5036 2.5036 2.5933 2.5933 2.6151 2.6151 2.7047 2.7047 4.3823 4.3823 4.7024 4.7024 6.7645 6.7645 7.4580 7.4580 8.3279 8.3279 8.9620 8.9620 9.8430 9.8430 10.0802 10.0802 11.8871 11.8871 13.3696 13.3696 k =-0.0640 0.1027 0.1210 ( 3529 PWs) bands (ev): -17.8387 -17.8387 -4.5861 -4.5861 -2.7203 -2.7203 -2.5604 -2.5604 -0.4055 -0.4055 1.5921 1.5921 2.0845 2.0845 2.1044 2.1044 2.1477 2.1477 2.3250 2.3250 2.4712 2.4712 2.5043 2.5043 2.5947 2.5947 2.6187 2.6187 2.7103 2.7103 4.4259 4.4259 4.6961 4.6961 6.8202 6.8202 7.4257 7.4257 8.4296 8.4296 9.0216 9.0216 9.7067 9.7067 10.0013 10.0013 11.8861 11.8861 13.2623 13.2623 k =-0.0569 0.0912 0.1075 ( 3535 PWs) bands (ev): -17.8392 -17.8392 -4.5829 -4.5829 -2.7125 -2.7125 -2.5532 -2.5532 -0.4421 -0.4421 1.5889 1.5889 2.0834 2.0834 2.1001 2.1001 2.1466 2.1466 2.3253 2.3253 2.4708 2.4708 2.5049 2.5049 2.5959 2.5959 2.6219 2.6219 2.7154 2.7154 4.4648 4.4648 4.6900 4.6900 6.8811 6.8811 7.3967 7.3967 8.5316 8.5316 9.0782 9.0782 9.5703 9.5703 9.9239 9.9239 11.8904 11.8904 13.1583 13.1583 k =-0.0498 0.0798 0.0941 ( 3535 PWs) bands (ev): -17.8397 -17.8397 -4.5800 -4.5800 -2.7063 -2.7063 -2.5457 -2.5457 -0.4752 -0.4752 1.5859 1.5859 2.0825 2.0825 2.0962 2.0962 2.1456 2.1456 2.3256 2.3256 2.4705 2.4705 2.5054 2.5054 2.5969 2.5969 2.6248 2.6248 2.7200 2.7200 4.4988 4.4988 4.6844 4.6844 6.9458 6.9458 7.3711 7.3711 8.6332 8.6332 9.1309 9.1309 9.4367 9.4367 9.8476 9.8476 11.8981 11.8981 13.0601 13.0601 k =-0.0426 0.0684 0.0806 ( 3547 PWs) bands (ev): -17.8402 -17.8402 -4.5775 -4.5775 -2.7013 -2.7013 -2.5380 -2.5380 -0.5045 -0.5045 1.5833 1.5833 2.0816 2.0816 2.0926 2.0926 2.1448 2.1448 2.3258 2.3258 2.4702 2.4702 2.5059 2.5059 2.5978 2.5978 2.6272 2.6272 2.7242 2.7242 4.5279 4.5279 4.6792 4.6792 7.0126 7.0126 7.3489 7.3489 8.7339 8.7339 9.1789 9.1789 9.3087 9.3087 9.7722 9.7722 11.9077 11.9077 12.9699 12.9699 k =-0.0355 0.0570 0.0672 ( 3547 PWs) bands (ev): -17.8406 -17.8406 -4.5754 -4.5754 -2.6976 -2.6976 -2.5306 -2.5306 -0.5298 -0.5298 1.5810 1.5810 2.0809 2.0809 2.0895 2.0895 2.1441 2.1441 2.3260 2.3260 2.4700 2.4700 2.5064 2.5064 2.5986 2.5986 2.6293 2.6293 2.7277 2.7277 4.5523 4.5523 4.6747 4.6747 7.0792 7.0792 7.3301 7.3301 8.8329 8.8329 9.1892 9.1892 9.2215 9.2215 9.6971 9.6971 11.9179 11.9179 12.8898 12.8898 k =-0.0284 0.0456 0.0538 ( 3547 PWs) bands (ev): -17.8409 -17.8409 -4.5736 -4.5736 -2.6947 -2.6947 -2.5240 -2.5240 -0.5508 -0.5508 1.5790 1.5790 2.0803 2.0803 2.0870 2.0870 2.1436 2.1436 2.3262 2.3262 2.4698 2.4698 2.5068 2.5068 2.5992 2.5992 2.6310 2.6310 2.7307 2.7307 4.5721 4.5721 4.6709 4.6709 7.1425 7.1425 7.3150 7.3150 8.9298 8.9298 9.0820 9.0820 9.2574 9.2574 9.6219 9.6219 11.9276 11.9276 12.8215 12.8215 k =-0.0213 0.0342 0.0403 ( 3543 PWs) bands (ev): -17.8411 -17.8411 -4.5722 -4.5722 -2.6927 -2.6927 -2.5184 -2.5184 -0.5674 -0.5674 1.5775 1.5775 2.0799 2.0799 2.0850 2.0850 2.1431 2.1431 2.3264 2.3264 2.4697 2.4697 2.5071 2.5071 2.5997 2.5997 2.6323 2.6323 2.7330 2.7330 4.5873 4.5873 4.6678 4.6678 7.1984 7.1984 7.3038 7.3038 8.9911 8.9911 9.0240 9.0240 9.2858 9.2858 9.5465 9.5465 11.9360 11.9360 12.7666 12.7666 k =-0.0142 0.0228 0.0269 ( 3541 PWs) bands (ev): -17.8413 -17.8413 -4.5712 -4.5712 -2.6914 -2.6914 -2.5142 -2.5142 -0.5794 -0.5794 1.5764 1.5764 2.0796 2.0796 2.0835 2.0835 2.1428 2.1428 2.3265 2.3265 2.4696 2.4696 2.5073 2.5073 2.6000 2.6000 2.6333 2.6333 2.7347 2.7347 4.5980 4.5980 4.6656 4.6656 7.2414 7.2414 7.2976 7.2976 8.9211 8.9211 9.1145 9.1145 9.3052 9.3052 9.4714 9.4714 11.9425 11.9425 12.7264 12.7264 k =-0.0071 0.0114 0.0134 ( 3537 PWs) bands (ev): -17.8414 -17.8414 -4.5706 -4.5706 -2.6906 -2.6906 -2.5116 -2.5116 -0.5867 -0.5867 1.5758 1.5758 2.0794 2.0794 2.0826 2.0826 2.1427 2.1427 2.3265 2.3265 2.4695 2.4695 2.5075 2.5075 2.6002 2.6002 2.6338 2.6338 2.7358 2.7358 4.6044 4.6044 4.6642 4.6642 7.2649 7.2649 7.2985 7.2985 8.8767 8.8767 9.2001 9.2001 9.3099 9.3099 9.4026 9.4026 11.9466 11.9466 12.7019 12.7019 k = 0.0000 0.0000 0.0000 ( 3533 PWs) bands (ev): -17.8414 -17.8414 -4.5704 -4.5704 -2.6904 -2.6904 -2.5107 -2.5107 -0.5891 -0.5891 1.5756 1.5756 2.0793 2.0793 2.0823 2.0823 2.1426 2.1426 2.3266 2.3266 2.4695 2.4695 2.5075 2.5075 2.6003 2.6003 2.6340 2.6340 2.7361 2.7361 4.6066 4.6066 4.6638 4.6638 7.2702 7.2702 7.3018 7.3018 8.8615 8.8615 9.2719 9.2719 9.2770 9.2770 9.3710 9.3710 11.9480 11.9480 12.6937 12.6937 k = 0.0000 0.0000 0.0000 ( 3533 PWs) bands (ev): -17.8414 -17.8414 -4.5704 -4.5704 -2.6904 -2.6904 -2.5107 -2.5107 -0.5891 -0.5891 1.5756 1.5756 2.0793 2.0793 2.0823 2.0823 2.1426 2.1426 2.3266 2.3266 2.4695 2.4695 2.5075 2.5075 2.6003 2.6003 2.6340 2.6340 2.7361 2.7361 4.6066 4.6066 4.6638 4.6638 7.2702 7.2702 7.3018 7.3018 8.8615 8.8615 9.2719 9.2719 9.2770 9.2770 9.3710 9.3710 11.9480 11.9480 12.6937 12.6937 k = 0.0161 0.0101 0.0000 ( 3533 PWs) bands (ev): -17.8414 -17.8414 -4.5706 -4.5706 -2.6911 -2.6911 -2.5108 -2.5108 -0.5868 -0.5868 1.5744 1.5744 2.0793 2.0793 2.0826 2.0826 2.1425 2.1425 2.3264 2.3264 2.4696 2.4696 2.5075 2.5075 2.6002 2.6002 2.6340 2.6340 2.7361 2.7361 4.5158 4.5158 4.7579 4.7579 7.2706 7.2706 7.3019 7.3019 8.8453 8.8453 9.2795 9.2795 9.2911 9.2911 9.3733 9.3733 11.9363 11.9363 12.6996 12.6996 k = 0.0323 0.0201 0.0000 ( 3533 PWs) bands (ev): -17.8414 -17.8414 -4.5711 -4.5711 -2.6932 -2.6932 -2.5108 -2.5108 -0.5801 -0.5801 1.5707 1.5707 2.0793 2.0793 2.0833 2.0833 2.1420 2.1420 2.3259 2.3259 2.4697 2.4697 2.5075 2.5075 2.5999 2.5999 2.6340 2.6340 2.7360 2.7360 4.4050 4.4050 4.8790 4.8790 7.2717 7.2717 7.3021 7.3021 8.8036 8.8036 9.2872 9.2872 9.3418 9.3418 9.3803 9.3803 11.9027 11.9027 12.7161 12.7161 k = 0.0484 0.0302 0.0000 ( 3545 PWs) bands (ev): -17.8414 -17.8414 -4.5719 -4.5719 -2.6966 -2.6966 -2.5108 -2.5108 -0.5690 -0.5690 1.5647 1.5647 2.0793 2.0793 2.0845 2.0845 2.1412 2.1412 2.3249 2.3249 2.4698 2.4698 2.5074 2.5074 2.5993 2.5993 2.6340 2.6340 2.7358 2.7358 4.2964 4.2964 5.0045 5.0045 7.2735 7.2735 7.3024 7.3024 8.7481 8.7481 9.2999 9.2999 9.3918 9.3918 9.4125 9.4125 11.8504 11.8504 12.7405 12.7405 k = 0.0645 0.0402 0.0000 ( 3545 PWs) bands (ev): -17.8413 -17.8413 -4.5731 -4.5731 -2.7013 -2.7013 -2.5109 -2.5109 -0.5535 -0.5535 1.5564 1.5564 2.0794 2.0794 2.0862 2.0862 2.1402 2.1402 2.3237 2.3237 2.4701 2.4701 2.5074 2.5074 2.5985 2.5985 2.6340 2.6340 2.7356 2.7356 4.1908 4.1908 5.1337 5.1337 7.2760 7.2760 7.3029 7.3029 8.6866 8.6866 9.3176 9.3176 9.4081 9.4081 9.4950 9.4950 11.7837 11.7837 12.7698 12.7698 k = 0.0806 0.0503 0.0000 ( 3545 PWs) bands (ev): -17.8413 -17.8413 -4.5745 -4.5745 -2.7072 -2.7072 -2.5110 -2.5110 -0.5339 -0.5339 1.5459 1.5459 2.0794 2.0794 2.0882 2.0882 2.1388 2.1388 2.3222 2.3222 2.4704 2.4704 2.5074 2.5074 2.5976 2.5976 2.6341 2.6341 2.7353 2.7353 4.0885 4.0885 5.2664 5.2664 7.2791 7.2791 7.3035 7.3035 8.6230 8.6230 9.3402 9.3402 9.4289 9.4289 9.5856 9.5856 11.7062 11.7062 12.8016 12.8016 k = 0.0968 0.0603 0.0000 ( 3533 PWs) bands (ev): -17.8412 -17.8412 -4.5762 -4.5762 -2.7142 -2.7142 -2.5111 -2.5111 -0.5103 -0.5103 1.5334 1.5334 2.0794 2.0794 2.0906 2.0906 2.1373 2.1373 2.3204 2.3204 2.4708 2.4708 2.5074 2.5074 2.5966 2.5966 2.6341 2.6341 2.7350 2.7350 3.9894 3.9894 5.4024 5.4024 7.2830 7.2830 7.3043 7.3043 8.5595 8.5595 9.3677 9.3677 9.4542 9.4542 9.6822 9.6822 11.6210 11.6210 12.8344 12.8344 k = 0.1129 0.0704 0.0000 ( 3529 PWs) bands (ev): -17.8411 -17.8411 -4.5783 -4.5783 -2.7221 -2.7221 -2.5113 -2.5113 -0.4828 -0.4828 1.5189 1.5189 2.0795 2.0795 2.0933 2.0933 2.1355 2.1355 2.3183 2.3183 2.4711 2.4711 2.5074 2.5074 2.5954 2.5954 2.6341 2.6341 2.7346 2.7346 3.8934 3.8934 5.5417 5.5417 7.2874 7.2874 7.3053 7.3053 8.4971 8.4971 9.4000 9.4000 9.4839 9.4839 9.7836 9.7836 11.5304 11.5304 12.8461 12.8461 k = 0.1290 0.0804 0.0000 ( 3537 PWs) bands (ev): -17.8411 -17.8411 -4.5805 -4.5805 -2.7309 -2.7309 -2.5114 -2.5114 -0.4518 -0.4518 1.5027 1.5027 2.0795 2.0795 2.0962 2.0962 2.1334 2.1334 2.3159 2.3159 2.4714 2.4714 2.5073 2.5073 2.5940 2.5940 2.6340 2.6340 2.7341 2.7341 3.8006 3.8006 5.6842 5.6842 7.2925 7.2925 7.3065 7.3065 8.4365 8.4365 9.4368 9.4368 9.5180 9.5180 9.8892 9.8892 11.4366 11.4366 12.8518 12.8518 k = 0.1452 0.0905 0.0000 ( 3533 PWs) bands (ev): -17.8410 -17.8410 -4.5830 -4.5830 -2.7403 -2.7403 -2.5116 -2.5116 -0.4174 -0.4174 1.4848 1.4848 2.0796 2.0796 2.0992 2.0992 2.1312 2.1312 2.3134 2.3134 2.4716 2.4716 2.5072 2.5072 2.5925 2.5925 2.6340 2.6340 2.7336 2.7336 3.7110 3.7110 5.8299 5.8299 7.2981 7.2981 7.3080 7.3080 8.3779 8.3779 9.4781 9.4781 9.5562 9.5562 9.9987 9.9987 11.3408 11.3408 12.8582 12.8582 k = 0.1613 0.1005 0.0000 ( 3533 PWs) bands (ev): -17.8409 -17.8409 -4.5857 -4.5857 -2.7502 -2.7502 -2.5118 -2.5118 -0.3800 -0.3800 1.4655 1.4655 2.0796 2.0796 2.1025 2.1025 2.1288 2.1288 2.3107 2.3107 2.4718 2.4718 2.5071 2.5071 2.5909 2.5909 2.6339 2.6339 2.7329 2.7329 3.6244 3.6244 5.9785 5.9785 7.3042 7.3042 7.3097 7.3097 8.3216 8.3216 9.5237 9.5237 9.5986 9.5986 10.1118 10.1118 11.2446 11.2446 12.8651 12.8651 k = 0.1774 0.1106 0.0000 ( 3529 PWs) bands (ev): -17.8407 -17.8407 -4.5886 -4.5886 -2.7605 -2.7605 -2.5119 -2.5119 -0.3397 -0.3397 1.4450 1.4450 2.0797 2.0797 2.1059 2.1059 2.1262 2.1262 2.3078 2.3078 2.4720 2.4720 2.5071 2.5071 2.5891 2.5891 2.6339 2.6339 2.7323 2.7323 3.5409 3.5409 6.1300 6.1300 7.3107 7.3107 7.3116 7.3116 8.2677 8.2677 9.5733 9.5733 9.6449 9.6449 10.2283 10.2283 11.1488 11.1488 12.8725 12.8725 k = 0.1935 0.1206 0.0000 ( 3529 PWs) bands (ev): -17.8406 -17.8406 -4.5916 -4.5916 -2.7711 -2.7711 -2.5121 -2.5121 -0.2969 -0.2969 1.4233 1.4233 2.0798 2.0798 2.1093 2.1093 2.1235 2.1235 2.3048 2.3048 2.4719 2.4719 2.5070 2.5070 2.5873 2.5873 2.6338 2.6338 2.7315 2.7315 3.4604 3.4604 6.2844 6.2844 7.3137 7.3137 7.3178 7.3178 8.2164 8.2164 9.6269 9.6269 9.6951 9.6951 10.3480 10.3480 11.0544 11.0544 12.8803 12.8803 k = 0.2097 0.1307 0.0000 ( 3541 PWs) bands (ev): -17.8405 -17.8405 -4.5947 -4.5947 -2.7818 -2.7818 -2.5123 -2.5123 -0.2518 -0.2518 1.4006 1.4006 2.0798 2.0798 2.1128 2.1128 2.1207 2.1207 2.3017 2.3017 2.4717 2.4717 2.5069 2.5069 2.5854 2.5854 2.6337 2.6337 2.7306 2.7306 3.3829 3.3829 6.4413 6.4413 7.3162 7.3162 7.3251 7.3251 8.1676 8.1676 9.6842 9.6842 9.7489 9.7489 10.4710 10.4710 10.9621 10.9621 12.8886 12.8886 k = 0.2258 0.1407 0.0000 ( 3533 PWs) bands (ev): -17.8404 -17.8404 -4.5979 -4.5979 -2.7925 -2.7925 -2.5126 -2.5126 -0.2047 -0.2047 1.3773 1.3773 2.0799 2.0799 2.1162 2.1162 2.1179 2.1179 2.2986 2.2986 2.4713 2.4713 2.5068 2.5068 2.5835 2.5835 2.6336 2.6336 2.7296 2.7296 3.3085 3.3085 6.6007 6.6007 7.3188 7.3188 7.3327 7.3327 8.1215 8.1215 9.7449 9.7449 9.8061 9.8061 10.5971 10.5971 10.8727 10.8727 12.8972 12.8972 k = 0.2419 0.1508 0.0000 ( 3529 PWs) bands (ev): -17.8403 -17.8403 -4.6012 -4.6012 -2.8030 -2.8030 -2.5128 -2.5128 -0.1561 -0.1561 1.3532 1.3532 2.0800 2.0800 2.1150 2.1150 2.1198 2.1198 2.2954 2.2954 2.4707 2.4707 2.5067 2.5067 2.5816 2.5816 2.6336 2.6336 2.7285 2.7285 3.2373 3.2373 6.7623 6.7623 7.3216 7.3216 7.3405 7.3405 8.0781 8.0781 9.8088 9.8088 9.8665 9.8665 10.7262 10.7262 10.7866 10.7866 12.9060 12.9060 k = 0.2581 0.1608 0.0000 ( 3521 PWs) bands (ev): -17.8401 -17.8401 -4.6045 -4.6045 -2.8134 -2.8134 -2.5130 -2.5130 -0.1061 -0.1061 1.3286 1.3286 2.0801 2.0801 2.1121 2.1121 2.1234 2.1234 2.2923 2.2923 2.4698 2.4698 2.5067 2.5067 2.5796 2.5796 2.6335 2.6335 2.7271 2.7271 3.1693 3.1693 6.9258 6.9258 7.3246 7.3246 7.3485 7.3485 8.0373 8.0373 9.8756 9.8756 9.9297 9.9297 10.7046 10.7046 10.8582 10.8582 12.9149 12.9149 k = 0.2742 0.1709 0.0000 ( 3533 PWs) bands (ev): -17.8400 -17.8400 -4.6077 -4.6077 -2.8234 -2.8234 -2.5132 -2.5132 -0.0551 -0.0551 1.3037 1.3037 2.0802 2.0802 2.1092 2.1092 2.1270 2.1270 2.2891 2.2891 2.4685 2.4685 2.5066 2.5066 2.5776 2.5776 2.6333 2.6333 2.7254 2.7254 3.1047 3.1047 7.0909 7.0909 7.3278 7.3278 7.3564 7.3564 7.9991 7.9991 9.9448 9.9448 9.9956 9.9956 10.6271 10.6271 10.9932 10.9932 12.9239 12.9239 k = 0.2903 0.1809 0.0000 ( 3537 PWs) bands (ev): -17.8399 -17.8399 -4.6110 -4.6110 -2.8330 -2.8330 -2.5134 -2.5134 -0.0035 -0.0035 1.2785 1.2785 2.0803 2.0803 2.1064 2.1064 2.1306 2.1306 2.2860 2.2860 2.4667 2.4667 2.5065 2.5065 2.5757 2.5757 2.6332 2.6332 2.7233 2.7233 3.0439 3.0439 7.2572 7.2572 7.3311 7.3311 7.3644 7.3644 7.9637 7.9637 10.0161 10.0161 10.0636 10.0636 10.5546 10.5546 11.1309 11.1309 12.9328 12.9328 k = 0.3065 0.1910 0.0000 ( 3528 PWs) bands (ev): -17.8398 -17.8398 -4.6141 -4.6141 -2.8422 -2.8422 -2.5136 -2.5136 0.0484 0.0484 1.2532 1.2532 2.0804 2.0804 2.1037 2.1037 2.1343 2.1343 2.2830 2.2830 2.4644 2.4644 2.5064 2.5064 2.5739 2.5739 2.6331 2.6331 2.7207 2.7207 2.9871 2.9871 7.3343 7.3343 7.3722 7.3722 7.4244 7.4244 7.9309 7.9309 10.0890 10.0890 10.1334 10.1334 10.4876 10.4876 11.2713 11.2713 12.9126 12.9126 k = 0.3226 0.2010 0.0000 ( 3528 PWs) bands (ev): -17.8396 -17.8396 -4.6171 -4.6171 -2.8508 -2.8508 -2.5138 -2.5138 0.1002 0.1002 1.2279 1.2279 2.0805 2.0805 2.1010 2.1010 2.1381 2.1381 2.2802 2.2802 2.4614 2.4614 2.5063 2.5063 2.5721 2.5721 2.6330 2.6330 2.7171 2.7171 2.9351 2.9351 7.3376 7.3376 7.3798 7.3798 7.5915 7.5915 7.9007 7.9007 10.1629 10.1629 10.2044 10.2044 10.4267 10.4267 11.4144 11.4144 12.7309 12.7309 k = 0.3387 0.2111 0.0000 ( 3536 PWs) bands (ev): -17.8395 -17.8395 -4.6200 -4.6200 -2.8589 -2.8589 -2.5140 -2.5140 0.1513 0.1513 1.2027 1.2027 2.0806 2.0806 2.0985 2.0985 2.1419 2.1419 2.2774 2.2774 2.4575 2.4575 2.5062 2.5062 2.5703 2.5703 2.6329 2.6329 2.7120 2.7120 2.8886 2.8886 7.3409 7.3409 7.3871 7.3871 7.7578 7.7578 7.8732 7.8732 10.2371 10.2371 10.2759 10.2759 10.3726 10.3726 11.5599 11.5599 12.5360 12.5360 k = 0.3548 0.2211 0.0000 ( 3544 PWs) bands (ev): -17.8394 -17.8394 -4.6227 -4.6227 -2.8663 -2.8663 -2.5142 -2.5142 0.2015 0.2015 1.1777 1.1777 2.0806 2.0806 2.0962 2.0962 2.1457 2.1457 2.2748 2.2748 2.4527 2.4527 2.5061 2.5061 2.5687 2.5687 2.6327 2.6327 2.7048 2.7048 2.8488 2.8488 7.3441 7.3441 7.3940 7.3940 7.8484 7.8484 7.9223 7.9223 10.3076 10.3076 10.3289 10.3289 10.3472 10.3472 11.7077 11.7077 12.3373 12.3373 k = 0.3710 0.2312 0.0000 ( 3564 PWs) bands (ev): -17.8393 -17.8393 -4.6252 -4.6252 -2.8730 -2.8730 -2.5143 -2.5143 0.2500 0.2500 1.1532 1.1532 2.0807 2.0807 2.0940 2.0940 2.1496 2.1496 2.2723 2.2723 2.4467 2.4467 2.5060 2.5060 2.5673 2.5673 2.6325 2.6325 2.6945 2.6945 2.8169 2.8169 7.3471 7.3471 7.4004 7.4004 7.8262 7.8262 8.0834 8.0834 10.2853 10.2853 10.3848 10.3848 10.4174 10.4174 11.8576 11.8576 12.1388 12.1388 k = 0.3871 0.2412 0.0000 ( 3556 PWs) bands (ev): -17.8392 -17.8392 -4.6274 -4.6274 -2.8790 -2.8790 -2.5145 -2.5145 0.2964 0.2964 1.1293 1.1293 2.0808 2.0808 2.0920 2.0920 2.1536 2.1536 2.2701 2.2701 2.4396 2.4396 2.5060 2.5060 2.5659 2.5659 2.6325 2.6325 2.6807 2.6807 2.7938 2.7938 7.3499 7.3499 7.4063 7.4063 7.8066 7.8066 8.2393 8.2393 10.2557 10.2557 10.4546 10.4546 10.4853 10.4853 11.9434 11.9434 12.0091 12.0091 k = 0.4032 0.2513 0.0000 ( 3556 PWs) bands (ev): -17.8392 -17.8392 -4.6294 -4.6294 -2.8842 -2.8842 -2.5146 -2.5146 0.3398 0.3398 1.1064 1.1064 2.0809 2.0809 2.0902 2.0902 2.1575 2.1575 2.2680 2.2680 2.4314 2.4314 2.5059 2.5059 2.5647 2.5647 2.6324 2.6324 2.6648 2.6648 2.7784 2.7784 7.3524 7.3524 7.4115 7.4115 7.7897 7.7897 8.3875 8.3875 10.2359 10.2359 10.5207 10.5207 10.5495 10.5495 11.7535 11.7535 12.1617 12.1617 k = 0.4194 0.2613 0.0000 ( 3564 PWs) bands (ev): -17.8391 -17.8391 -4.6312 -4.6312 -2.8887 -2.8887 -2.5147 -2.5147 0.3795 0.3795 1.0850 1.0850 2.0810 2.0810 2.0887 2.0887 2.1615 2.1615 2.2662 2.2662 2.4223 2.4223 2.5058 2.5058 2.5637 2.5637 2.6322 2.6322 2.6489 2.6489 2.7688 2.7688 7.3547 7.3547 7.4161 7.4161 7.7754 7.7754 8.5246 8.5246 10.2272 10.2272 10.5814 10.5814 10.6086 10.6086 11.5721 11.5721 12.3146 12.3146 k = 0.4355 0.2714 0.0000 ( 3556 PWs) bands (ev): -17.8390 -17.8390 -4.6326 -4.6326 -2.8924 -2.8924 -2.5148 -2.5148 0.4145 0.4145 1.0655 1.0655 2.0811 2.0811 2.0874 2.0874 2.1652 2.1652 2.2647 2.2647 2.4131 2.4131 2.5058 2.5058 2.5629 2.5629 2.6322 2.6322 2.6349 2.6349 2.7628 2.7628 7.3566 7.3566 7.4199 7.4199 7.7637 7.7637 8.6465 8.6465 10.2304 10.2304 10.6349 10.6349 10.6607 10.6607 11.4029 11.4029 12.4659 12.4659 k = 0.4516 0.2814 0.0000 ( 3544 PWs) bands (ev): -17.8390 -17.8390 -4.6338 -4.6338 -2.8953 -2.8953 -2.5149 -2.5149 0.4436 0.4436 1.0489 1.0489 2.0812 2.0812 2.0864 2.0864 2.1685 2.1685 2.2634 2.2634 2.4044 2.4044 2.5058 2.5058 2.5622 2.5622 2.6238 2.6238 2.6322 2.6322 2.7590 2.7590 7.3581 7.3581 7.4230 7.4230 7.7546 7.7546 8.7486 8.7486 10.2451 10.2451 10.6793 10.6793 10.7040 10.7040 11.2516 11.2516 12.6125 12.6125 k = 0.4677 0.2915 0.0000 ( 3544 PWs) bands (ev): -17.8390 -17.8390 -4.6346 -4.6346 -2.8974 -2.8974 -2.5150 -2.5150 0.4656 0.4656 1.0360 1.0360 2.0814 2.0814 2.0856 2.0856 2.1711 2.1711 2.2625 2.2625 2.3973 2.3973 2.5058 2.5058 2.5617 2.5617 2.6160 2.6160 2.6321 2.6321 2.7567 2.7567 7.3592 7.3592 7.4251 7.4251 7.7481 7.7481 8.8259 8.8259 10.2677 10.2677 10.7127 10.7127 10.7366 10.7366 11.1268 11.1268 12.7468 12.7468 k = 0.4839 0.3015 0.0000 ( 3536 PWs) bands (ev): -17.8389 -17.8389 -4.6351 -4.6351 -2.8986 -2.8986 -2.5150 -2.5150 0.4794 0.4794 1.0278 1.0278 2.0815 2.0815 2.0851 2.0851 2.1729 2.1729 2.2619 2.2619 2.3926 2.3926 2.5058 2.5058 2.5615 2.5615 2.6113 2.6113 2.6321 2.6321 2.7555 2.7555 7.3599 7.3599 7.4265 7.4265 7.7442 7.7442 8.8743 8.8743 10.2898 10.2898 10.7335 10.7335 10.7569 10.7569 11.0414 11.0414 12.8514 12.8514 k = 0.5000 0.3116 0.0000 ( 3544 PWs) bands (ev): -17.8389 -17.8389 -4.6352 -4.6352 -2.8990 -2.8990 -2.5150 -2.5150 0.4842 0.4842 1.0249 1.0249 2.0815 2.0815 2.0849 2.0849 2.1735 2.1735 2.2616 2.2616 2.3910 2.3910 2.5057 2.5057 2.5614 2.5614 2.6098 2.6098 2.6321 2.6321 2.7551 2.7551 7.3601 7.3601 7.4269 7.4269 7.7429 7.7429 8.8907 8.8907 10.2994 10.2994 10.7405 10.7405 10.7638 10.7638 11.0104 11.0104 12.8937 12.8937 k = 0.5000 0.3116 0.0000 ( 3544 PWs) bands (ev): -17.8389 -17.8389 -4.6352 -4.6352 -2.8990 -2.8990 -2.5150 -2.5150 0.4842 0.4842 1.0249 1.0249 2.0815 2.0815 2.0849 2.0849 2.1735 2.1735 2.2616 2.2616 2.3910 2.3910 2.5057 2.5057 2.5614 2.5614 2.6098 2.6098 2.6321 2.6321 2.7551 2.7551 7.3601 7.3601 7.4269 7.4269 7.7429 7.7429 8.8907 8.8907 10.2994 10.2994 10.7405 10.7405 10.7638 10.7638 11.0104 11.0104 12.8937 12.8937 k = 0.4931 0.3227 0.0131 ( 3540 PWs) bands (ev): -17.8389 -17.8389 -4.6353 -4.6353 -2.8990 -2.8990 -2.5157 -2.5157 0.4855 0.4855 1.0254 1.0254 2.0813 2.0813 2.0854 2.0854 2.1733 2.1733 2.2621 2.2621 2.3911 2.3911 2.5059 2.5059 2.5614 2.5614 2.6100 2.6100 2.6321 2.6321 2.7548 2.7548 7.3356 7.3356 7.4114 7.4114 7.7785 7.7785 8.8914 8.8914 10.3055 10.3055 10.7174 10.7174 10.7559 10.7559 11.0349 11.0349 12.8879 12.8880 k = 0.4861 0.3339 0.0263 ( 3536 PWs) bands (ev): -17.8388 -17.8388 -4.6356 -4.6356 -2.8990 -2.8990 -2.5177 -2.5177 0.4893 0.4893 1.0266 1.0266 2.0810 2.0810 2.0865 2.0865 2.1730 2.1730 2.2635 2.2635 2.3915 2.3915 2.5063 2.5063 2.5614 2.5614 2.6108 2.6108 2.6321 2.6321 2.7539 2.7539 7.2549 7.2549 7.4006 7.4006 7.8573 7.8573 8.8932 8.8932 10.3239 10.3239 10.6468 10.6468 10.7543 10.7543 11.0878 11.0878 12.8090 12.8090 k = 0.4792 0.3450 0.0394 ( 3534 PWs) bands (ev): -17.8386 -17.8386 -4.6359 -4.6359 -2.8990 -2.8990 -2.5209 -2.5209 0.4957 0.4957 1.0287 1.0287 2.0807 2.0807 2.0881 2.0881 2.1724 2.1724 2.2657 2.2657 2.3923 2.3923 2.5069 2.5069 2.5615 2.5615 2.6121 2.6121 2.6321 2.6321 2.7525 2.7525 7.1446 7.1446 7.3980 7.3980 7.9489 7.9489 8.8962 8.8962 10.3545 10.3545 10.5553 10.5553 10.7553 10.7553 11.1471 11.1471 12.7113 12.7113 k = 0.4722 0.3562 0.0525 ( 3538 PWs) bands (ev): -17.8384 -17.8384 -4.6365 -4.6365 -2.8989 -2.8989 -2.5254 -2.5254 0.5046 0.5046 1.0316 1.0316 2.0806 2.0806 2.0900 2.0900 2.1716 2.1716 2.2686 2.2686 2.3932 2.3932 2.5078 2.5078 2.5615 2.5615 2.6138 2.6138 2.6322 2.6322 2.7505 2.7505 7.0224 7.0224 7.3978 7.3978 8.0421 8.0421 8.8999 8.8999 10.3964 10.3964 10.4540 10.4540 10.7571 10.7571 11.2049 11.2049 12.6160 12.6160 k = 0.4653 0.3673 0.0657 ( 3530 PWs) bands (ev): -17.8381 -17.8381 -4.6372 -4.6372 -2.8990 -2.8990 -2.5309 -2.5309 0.5158 0.5158 1.0353 1.0353 2.0808 2.0808 2.0922 2.0922 2.1707 2.1707 2.2723 2.2723 2.3944 2.3944 2.5089 2.5089 2.5616 2.5616 2.6158 2.6158 2.6327 2.6327 2.7480 2.7480 6.8942 6.8942 7.3984 7.3984 8.1328 8.1328 8.9041 8.9041 10.3446 10.3446 10.4517 10.4517 10.7593 10.7593 11.2590 11.2590 12.5230 12.5230 k = 0.4583 0.3785 0.0788 ( 3529 PWs) bands (ev): -17.8378 -17.8378 -4.6381 -4.6381 -2.8991 -2.8991 -2.5373 -2.5373 0.5292 0.5292 1.0399 1.0399 2.0813 2.0813 2.0947 2.0947 2.1698 2.1698 2.2766 2.2766 2.3958 2.3958 2.5100 2.5100 2.5618 2.5618 2.6178 2.6178 2.6338 2.6338 2.7449 2.7449 6.7624 6.7624 7.3995 7.3995 8.2191 8.2191 8.9087 8.9087 10.2326 10.2326 10.5162 10.5162 10.7618 10.7618 11.3089 11.3089 12.4277 12.4277 k = 0.4514 0.3896 0.0919 ( 3533 PWs) bands (ev): -17.8374 -17.8374 -4.6391 -4.6391 -2.8994 -2.8994 -2.5445 -2.5445 0.5446 0.5446 1.0453 1.0453 2.0820 2.0820 2.0973 2.0973 2.1689 2.1689 2.2814 2.2814 2.3975 2.3975 2.5112 2.5112 2.5620 2.5620 2.6194 2.6194 2.6359 2.6359 2.7415 2.7415 6.6286 6.6286 7.4010 7.4010 8.3002 8.3002 8.9135 8.9135 10.1176 10.1176 10.5910 10.5910 10.7643 10.7643 11.3551 11.3551 12.3259 12.3259 k = 0.4444 0.4008 0.1051 ( 3535 PWs) bands (ev): -17.8370 -17.8370 -4.6404 -4.6404 -2.8999 -2.8999 -2.5523 -2.5523 0.5620 0.5620 1.0516 1.0516 2.0830 2.0830 2.1002 2.1002 2.1680 2.1680 2.2865 2.2865 2.3993 2.3993 2.5124 2.5124 2.5623 2.5623 2.6204 2.6204 2.6395 2.6395 2.7376 2.7376 6.4937 6.4937 7.4027 7.4027 8.3752 8.3752 8.9190 8.9190 10.0007 10.0007 10.6746 10.6746 10.7666 10.7666 11.3979 11.3979 12.2245 12.2245 k = 0.4375 0.4119 0.1182 ( 3543 PWs) bands (ev): -17.8365 -17.8365 -4.6417 -4.6417 -2.9007 -2.9007 -2.5605 -2.5605 0.5810 0.5810 1.0587 1.0587 2.0843 2.0843 2.1033 2.1033 2.1671 2.1671 2.2919 2.2919 2.4013 2.4013 2.5136 2.5136 2.5627 2.5627 2.6209 2.6209 2.6443 2.6443 2.7335 2.7335 6.3584 6.3584 7.4047 7.4047 8.4429 8.4429 8.9262 8.9262 9.8828 9.8828 10.7622 10.7622 10.7718 10.7718 11.4380 11.4380 12.1290 12.1290 k = 0.4305 0.4231 0.1313 ( 3543 PWs) bands (ev): -17.8359 -17.8359 -4.6433 -4.6433 -2.9019 -2.9019 -2.5688 -2.5688 0.6015 0.6015 1.0667 1.0667 2.0859 2.0859 2.1066 2.1066 2.1664 2.1664 2.2974 2.2974 2.4034 2.4034 2.5146 2.5146 2.5631 2.5631 2.6211 2.6211 2.6503 2.6503 2.7293 2.7293 6.2234 6.2234 7.4068 7.4068 8.5015 8.5015 8.9370 8.9370 9.7643 9.7643 10.7681 10.7681 10.8635 10.8635 11.4757 11.4757 12.0417 12.0417 k = 0.4236 0.4342 0.1445 ( 3545 PWs) bands (ev): -17.8353 -17.8353 -4.6450 -4.6450 -2.9034 -2.9034 -2.5770 -2.5770 0.6232 0.6232 1.0756 1.0756 2.0878 2.0878 2.1101 2.1101 2.1657 2.1657 2.3031 2.3031 2.4057 2.4057 2.5154 2.5154 2.5636 2.5636 2.6212 2.6212 2.6570 2.6570 2.7251 2.7251 6.0892 6.0892 7.4091 7.4091 8.5484 8.5484 8.9541 8.9541 9.6459 9.6459 10.7670 10.7670 10.9641 10.9641 11.5111 11.5111 11.9648 11.9648 k = 0.4166 0.4454 0.1576 ( 3543 PWs) bands (ev): -17.8347 -17.8347 -4.6469 -4.6469 -2.9055 -2.9055 -2.5850 -2.5850 0.6460 0.6460 1.0854 1.0854 2.0900 2.0900 2.1138 2.1138 2.1652 2.1652 2.3087 2.3087 2.4082 2.4082 2.5159 2.5159 2.5641 2.5641 2.6214 2.6214 2.6640 2.6640 2.7217 2.7217 5.9563 5.9563 7.4116 7.4116 8.5805 8.5805 8.9808 8.9808 9.5279 9.5279 10.7637 10.7637 11.0657 11.0657 11.5439 11.5439 11.9005 11.9005 k = 0.4097 0.4565 0.1707 ( 3543 PWs) bands (ev): -17.8341 -17.8341 -4.6490 -4.6490 -2.9082 -2.9082 -2.5925 -2.5925 0.6696 0.6696 1.0960 1.0960 2.0925 2.0925 2.1176 2.1176 2.1649 2.1649 2.3141 2.3141 2.4108 2.4108 2.5162 2.5162 2.5644 2.5644 2.6219 2.6219 2.6702 2.6702 2.7198 2.7198 5.8251 5.8251 7.4143 7.4143 8.5961 8.5961 9.0192 9.0192 9.4106 9.4106 10.7574 10.7574 11.1638 11.1638 11.5732 11.5732 11.8526 11.8526 k = 0.4027 0.4677 0.1839 ( 3545 PWs) bands (ev): -17.8334 -17.8334 -4.6512 -4.6512 -2.9114 -2.9114 -2.5994 -2.5994 0.6938 0.6938 1.1075 1.1075 2.0953 2.0953 2.1215 2.1215 2.1647 2.1647 2.3193 2.3193 2.4136 2.4136 2.5161 2.5161 2.5645 2.5645 2.6227 2.6227 2.6742 2.6742 2.7208 2.7208 5.6961 5.6961 7.4172 7.4172 8.5956 8.5956 9.0690 9.0690 9.2944 9.2944 10.7474 10.7474 11.2522 11.2522 11.5972 11.5972 11.8266 11.8266 k = 0.3958 0.4788 0.1970 ( 3553 PWs) bands (ev): -17.8327 -17.8327 -4.6536 -4.6536 -2.9153 -2.9153 -2.6056 -2.6056 0.7184 0.7184 1.1199 1.1199 2.0984 2.0984 2.1255 2.1255 2.1646 2.1646 2.3241 2.3241 2.4167 2.4167 2.5157 2.5157 2.5644 2.5644 2.6240 2.6240 2.6749 2.6749 2.7259 2.7259 5.5697 5.5697 7.4202 7.4202 8.5814 8.5814 9.1275 9.1275 9.1802 9.1802 10.7328 10.7328 11.3220 11.3220 11.6123 11.6123 11.8302 11.8302 k = 0.3889 0.4899 0.2101 ( 3555 PWs) bands (ev): -17.8320 -17.8320 -4.6561 -4.6561 -2.9198 -2.9198 -2.6108 -2.6108 0.7431 0.7431 1.1332 1.1332 2.1018 2.1018 2.1297 2.1297 2.1647 2.1647 2.3284 2.3284 2.4200 2.4200 2.5151 2.5151 2.5640 2.5640 2.6258 2.6258 2.6725 2.6725 2.7347 2.7347 5.4464 5.4464 7.4235 7.4235 8.5561 8.5561 9.0648 9.0648 9.1959 9.1959 10.7126 10.7126 11.3669 11.3669 11.6136 11.6136 11.8665 11.8665 k = 0.3819 0.5011 0.2233 ( 3557 PWs) bands (ev): -17.8313 -17.8313 -4.6587 -4.6587 -2.9249 -2.9249 -2.6151 -2.6151 0.7677 0.7677 1.1472 1.1472 2.1055 2.1055 2.1339 2.1339 2.1649 2.1649 2.3322 2.3322 2.4237 2.4237 2.5143 2.5143 2.5633 2.5633 2.6280 2.6280 2.6684 2.6684 2.7459 2.7459 5.3265 5.3265 7.4270 7.4270 8.5218 8.5218 8.9529 8.9529 9.2678 9.2678 10.6860 10.6860 11.3888 11.3888 11.5964 11.5964 11.9007 11.9007 k = 0.3750 0.5122 0.2364 ( 3553 PWs) bands (ev): -17.8306 -17.8306 -4.6614 -4.6614 -2.9305 -2.9305 -2.6184 -2.6184 0.7920 0.7920 1.1621 1.1621 2.1096 2.1096 2.1382 2.1382 2.1653 2.1653 2.3353 2.3353 2.4276 2.4276 2.5132 2.5132 2.5623 2.5623 2.6304 2.6304 2.6635 2.6635 2.7584 2.7584 5.2107 5.2107 7.4309 7.4309 8.4801 8.4801 8.8425 8.8425 9.3442 9.3442 10.6523 10.6523 11.3971 11.3971 11.5600 11.5600 11.8966 11.8966 k = 0.3680 0.5234 0.2495 ( 3557 PWs) bands (ev): -17.8298 -17.8298 -4.6642 -4.6642 -2.9366 -2.9366 -2.6207 -2.6207 0.8157 0.8157 1.1778 1.1778 2.1139 2.1139 2.1425 2.1425 2.1659 2.1659 2.3377 2.3377 2.4319 2.4319 2.5120 2.5120 2.5610 2.5610 2.6326 2.6326 2.6590 2.6590 2.7714 2.7714 5.0995 5.0995 7.4351 7.4351 8.4324 8.4324 8.7339 8.7339 9.4240 9.4240 10.6108 10.6108 11.3999 11.3999 11.5093 11.5093 11.8914 11.8914 k = 0.3611 0.5345 0.2627 ( 3561 PWs) bands (ev): -17.8291 -17.8291 -4.6671 -4.6671 -2.9430 -2.9430 -2.6221 -2.6221 0.8387 0.8387 1.1942 1.1942 2.1184 2.1184 2.1468 2.1468 2.1666 2.1666 2.3392 2.3392 2.4366 2.4366 2.5107 2.5107 2.5595 2.5595 2.6330 2.6330 2.6565 2.6565 2.7844 2.7844 4.9933 4.9933 7.4398 7.4398 8.3796 8.3796 8.6271 8.6271 9.5068 9.5068 10.5614 10.5614 11.4007 11.4007 11.4523 11.4523 11.8910 11.8910 k = 0.3541 0.5457 0.2758 ( 3557 PWs) bands (ev): -17.8284 -17.8284 -4.6700 -4.6700 -2.9496 -2.9496 -2.6227 -2.6227 0.8607 0.8607 1.2113 1.2113 2.1231 2.1231 2.1512 2.1512 2.1675 2.1675 2.3400 2.3400 2.4415 2.4415 2.5094 2.5094 2.5579 2.5579 2.6306 2.6306 2.6574 2.6574 2.7968 2.7968 4.8928 4.8928 7.4449 7.4449 8.3227 8.3227 8.5223 8.5223 9.5919 9.5919 10.5042 10.5042 11.3756 11.3756 11.4204 11.4204 11.8961 11.8961 k = 0.3472 0.5568 0.2889 ( 3557 PWs) bands (ev): -17.8277 -17.8277 -4.6729 -4.6729 -2.9563 -2.9563 -2.6225 -2.6225 0.8814 0.8814 1.2290 1.2290 2.1280 2.1280 2.1555 2.1555 2.1686 2.1686 2.3398 2.3398 2.4467 2.4467 2.5082 2.5082 2.5561 2.5561 2.6257 2.6257 2.6615 2.6615 2.8081 2.8081 4.7987 4.7987 7.4507 7.4507 8.2623 8.2623 8.4196 8.4196 9.6792 9.6792 10.4396 10.4396 11.3150 11.3150 11.4275 11.4275 11.9070 11.9070 k = 0.3402 0.5680 0.3021 ( 3549 PWs) bands (ev): -17.8271 -17.8271 -4.6757 -4.6757 -2.9630 -2.9630 -2.6216 -2.6216 0.9008 0.9008 1.2474 1.2474 2.1330 2.1330 2.1599 2.1599 2.1700 2.1700 2.3387 2.3387 2.4522 2.4522 2.5071 2.5071 2.5542 2.5542 2.6195 2.6195 2.6675 2.6675 2.8177 2.8177 4.7116 4.7116 7.4572 7.4572 8.1992 8.1992 8.3191 8.3191 9.7682 9.7682 10.3684 10.3684 11.2516 11.2516 11.4433 11.4433 11.9235 11.9235 k = 0.3333 0.5791 0.3152 ( 3565 PWs) bands (ev): -17.8264 -17.8264 -4.6785 -4.6785 -2.9695 -2.9695 -2.6201 -2.6201 0.9183 0.9183 1.2663 1.2663 2.1380 2.1380 2.1639 2.1639 2.1719 2.1719 2.3366 2.3366 2.4577 2.4577 2.5062 2.5062 2.5521 2.5521 2.6128 2.6128 2.6749 2.6749 2.8251 2.8251 4.6323 4.6323 7.4644 7.4644 8.1341 8.1341 8.2207 8.2207 9.8588 9.8588 10.2913 10.2913 11.1896 11.1896 11.4651 11.4651 11.9457 11.9457 k = 0.3263 0.5903 0.3284 ( 3557 PWs) bands (ev): -17.8258 -17.8258 -4.6812 -4.6812 -2.9758 -2.9758 -2.6182 -2.6182 0.9340 0.9340 1.2858 1.2858 2.1429 2.1429 2.1674 2.1674 2.1746 2.1746 2.3337 2.3337 2.4634 2.4634 2.5058 2.5058 2.5501 2.5501 2.6059 2.6059 2.6833 2.6833 2.8299 2.8299 4.5614 4.5614 7.4725 7.4725 8.0676 8.0676 8.1247 8.1247 9.9504 9.9504 10.2095 10.2095 11.1300 11.1300 11.4923 11.4923 11.9734 11.9734 k = 0.3194 0.6014 0.3415 ( 3551 PWs) bands (ev): -17.8253 -17.8253 -4.6838 -4.6838 -2.9816 -2.9816 -2.6159 -2.6159 0.9473 0.9473 1.3057 1.3057 2.1476 2.1476 2.1701 2.1701 2.1787 2.1787 2.3298 2.3298 2.4690 2.4690 2.5057 2.5057 2.5480 2.5480 2.5989 2.5989 2.6924 2.6924 2.8318 2.8318 4.4995 4.4995 7.4817 7.4817 8.0000 8.0000 8.0312 8.0312 10.0418 10.0418 10.1249 10.1249 11.0734 11.0734 11.5248 11.5248 12.0065 12.0065 k = 0.3124 0.6126 0.3546 ( 3545 PWs) bands (ev): -17.8248 -17.8248 -4.6861 -4.6861 -2.9870 -2.9870 -2.6133 -2.6133 0.9582 0.9582 1.3259 1.3259 2.1519 2.1519 2.1721 2.1721 2.1838 2.1838 2.3251 2.3251 2.4746 2.4746 2.5062 2.5062 2.5458 2.5458 2.5920 2.5920 2.7021 2.7021 2.8308 2.8308 4.4473 4.4473 7.4919 7.4919 7.9302 7.9302 7.9420 7.9420 10.0317 10.0317 10.1393 10.1393 11.0200 11.0200 11.5624 11.5624 12.0448 12.0448 k = 0.3055 0.6237 0.3678 ( 3545 PWs) bands (ev): -17.8243 -17.8243 -4.6883 -4.6883 -2.9919 -2.9919 -2.6106 -2.6106 0.9662 0.9662 1.3465 1.3465 2.1558 2.1558 2.1739 2.1739 2.1896 2.1896 2.3195 2.3195 2.4801 2.4801 2.5071 2.5071 2.5436 2.5436 2.5852 2.5852 2.7115 2.7115 2.8273 2.8273 4.4049 4.4049 7.5033 7.5033 7.8480 7.8480 7.8680 7.8680 9.9411 9.9411 10.2323 10.2323 10.9702 10.9702 11.6047 11.6047 12.0883 12.0883 k = 0.2985 0.6349 0.3809 ( 3549 PWs) bands (ev): -17.8239 -17.8239 -4.6902 -4.6902 -2.9961 -2.9961 -2.6077 -2.6077 0.9711 0.9711 1.3673 1.3673 2.1591 2.1591 2.1756 2.1756 2.1960 2.1960 2.3131 2.3131 2.4854 2.4854 2.5086 2.5086 2.5413 2.5413 2.5786 2.5786 2.7195 2.7195 2.8229 2.8229 4.3725 4.3725 7.5159 7.5159 7.7622 7.7622 7.8010 7.8010 9.8478 9.8478 10.3261 10.3261 10.9240 10.9240 11.6515 11.6515 12.1367 12.1367 k = 0.2985 0.6349 0.3809 ( 3549 PWs) bands (ev): -17.8239 -17.8239 -4.6902 -4.6902 -2.9961 -2.9961 -2.6077 -2.6077 0.9711 0.9711 1.3673 1.3673 2.1591 2.1591 2.1756 2.1756 2.1960 2.1960 2.3131 2.3131 2.4854 2.4854 2.5086 2.5086 2.5413 2.5413 2.5786 2.5786 2.7195 2.7195 2.8229 2.8229 4.3725 4.3725 7.5159 7.5159 7.7622 7.7622 7.8010 7.8010 9.8478 9.8478 10.3261 10.3261 10.9240 10.9240 11.6515 11.6515 12.1367 12.1367 k = 0.2810 0.6303 0.3863 ( 3545 PWs) bands (ev): -17.8237 -17.8237 -4.6909 -4.6909 -2.9976 -2.9976 -2.6064 -2.6064 0.9718 0.9718 1.3758 1.3758 2.1603 2.1603 2.1763 2.1763 2.1988 2.1988 2.3103 2.3103 2.4876 2.4876 2.5093 2.5093 2.5404 2.5404 2.5759 2.5759 2.7212 2.7212 2.8214 2.8214 4.3658 4.3658 7.5209 7.5209 7.6334 7.6334 7.8688 7.8688 9.8085 9.8085 10.3645 10.3645 10.9072 10.9072 11.6408 11.6408 12.1093 12.1093 k = 0.2634 0.6257 0.3917 ( 3541 PWs) bands (ev): -17.8236 -17.8236 -4.6915 -4.6915 -2.9990 -2.9990 -2.6049 -2.6049 0.9715 0.9715 1.3840 1.3840 2.1615 2.1615 2.1769 2.1769 2.2017 2.2017 2.3072 2.3072 2.4897 2.4897 2.5102 2.5102 2.5395 2.5395 2.5733 2.5733 2.7211 2.7211 2.8198 2.8198 4.3681 4.3681 7.4819 7.4819 7.5334 7.5334 7.9530 7.9530 9.7687 9.7687 10.4010 10.4010 10.8942 10.8942 11.5807 11.5807 12.0413 12.0413 k = 0.2459 0.6211 0.3971 ( 3544 PWs) bands (ev): -17.8234 -17.8234 -4.6920 -4.6920 -3.0002 -3.0002 -2.6032 -2.6032 0.9706 0.9706 1.3915 1.3915 2.1626 2.1626 2.1775 2.1775 2.2045 2.2045 2.3040 2.3040 2.4919 2.4919 2.5112 2.5112 2.5385 2.5385 2.5707 2.5707 2.7198 2.7198 2.8174 2.8174 4.3797 4.3797 7.3405 7.3405 7.5369 7.5369 8.0377 8.0377 9.7292 9.7292 10.4331 10.4331 10.8863 10.8863 11.4930 11.4930 11.9678 11.9678 k = 0.2283 0.6165 0.4025 ( 3544 PWs) bands (ev): -17.8233 -17.8233 -4.6925 -4.6925 -3.0013 -3.0013 -2.6014 -2.6014 0.9692 0.9692 1.3982 1.3982 2.1635 2.1635 2.1783 2.1783 2.2074 2.2074 2.3006 2.3006 2.4940 2.4940 2.5122 2.5122 2.5374 2.5374 2.5682 2.5682 2.7178 2.7178 2.8137 2.8137 4.4005 4.4005 7.1978 7.1978 7.5434 7.5434 8.1225 8.1225 9.6908 9.6908 10.4583 10.4583 10.8839 10.8839 11.3949 11.3949 11.8955 11.8955 k = 0.2107 0.6119 0.4079 ( 3550 PWs) bands (ev): -17.8232 -17.8232 -4.6929 -4.6929 -3.0022 -3.0022 -2.5995 -2.5995 0.9676 0.9676 1.4041 1.4041 2.1643 2.1643 2.1792 2.1792 2.2102 2.2102 2.2969 2.2969 2.4961 2.4961 2.5134 2.5134 2.5364 2.5364 2.5657 2.5657 2.7154 2.7154 2.8084 2.8084 4.4302 4.4302 7.0569 7.0569 7.5503 7.5503 8.2071 8.2071 9.6541 9.6541 10.4744 10.4744 10.8844 10.8844 11.2988 11.2988 11.8264 11.8264 k = 0.1932 0.6074 0.4133 ( 3546 PWs) bands (ev): -17.8231 -17.8231 -4.6933 -4.6933 -3.0031 -3.0031 -2.5975 -2.5975 0.9660 0.9660 1.4092 1.4092 2.1648 2.1648 2.1803 2.1803 2.2130 2.2130 2.2932 2.2932 2.4981 2.4981 2.5146 2.5146 2.5354 2.5354 2.5633 2.5633 2.7129 2.7129 2.8017 2.8017 4.4684 4.4684 6.9182 6.9182 7.5572 7.5572 8.2915 8.2915 9.6194 9.6194 10.4807 10.4807 10.8787 10.8787 11.2188 11.2188 11.7613 11.7613 k = 0.1756 0.6028 0.4187 ( 3547 PWs) bands (ev): -17.8230 -17.8230 -4.6936 -4.6936 -3.0039 -3.0039 -2.5955 -2.5955 0.9643 0.9643 1.4135 1.4135 2.1653 2.1653 2.1815 2.1815 2.2157 2.2157 2.2893 2.2893 2.5000 2.5000 2.5158 2.5158 2.5343 2.5343 2.5611 2.5611 2.7106 2.7106 2.7936 2.7936 4.5143 4.5143 6.7822 6.7822 7.5640 7.5640 8.3754 8.3754 9.5872 9.5872 10.4776 10.4776 10.8512 10.8512 11.1724 11.1724 11.7008 11.7008 k = 0.1581 0.5982 0.4241 ( 3551 PWs) bands (ev): -17.8230 -17.8230 -4.6938 -4.6938 -3.0045 -3.0045 -2.5936 -2.5936 0.9627 0.9627 1.4169 1.4169 2.1655 2.1655 2.1829 2.1829 2.2184 2.2184 2.2853 2.2853 2.5019 2.5019 2.5171 2.5171 2.5332 2.5332 2.5589 2.5589 2.7084 2.7084 2.7847 2.7847 4.5672 4.5672 6.6494 6.6494 7.5705 7.5705 8.4584 8.4584 9.5576 9.5576 10.4656 10.4656 10.7948 10.7948 11.1670 11.1670 11.6451 11.6451 k = 0.1405 0.5936 0.4295 ( 3550 PWs) bands (ev): -17.8229 -17.8229 -4.6941 -4.6941 -3.0051 -3.0051 -2.5917 -2.5917 0.9612 0.9612 1.4197 1.4197 2.1657 2.1657 2.1843 2.1843 2.2211 2.2211 2.2811 2.2811 2.5037 2.5037 2.5184 2.5184 2.5322 2.5322 2.5569 2.5569 2.7067 2.7067 2.7751 2.7751 4.6263 4.6263 6.5202 6.5202 7.5767 7.5767 8.5400 8.5400 9.5308 9.5308 10.4443 10.4443 10.7231 10.7231 11.1900 11.1900 11.5945 11.5945 k = 0.1229 0.5890 0.4349 ( 3550 PWs) bands (ev): -17.8228 -17.8228 -4.6943 -4.6943 -3.0056 -3.0056 -2.5898 -2.5898 0.9599 0.9599 1.4218 1.4218 2.1658 2.1658 2.1857 2.1857 2.2239 2.2239 2.2769 2.2769 2.5053 2.5053 2.5197 2.5197 2.5313 2.5313 2.5550 2.5550 2.7053 2.7053 2.7654 2.7654 4.6903 4.6903 6.3954 6.3954 7.5824 7.5824 8.6197 8.6197 9.5071 9.5071 10.4112 10.4112 10.6535 10.6535 11.2267 11.2267 11.5493 11.5493 k = 0.1054 0.5844 0.4403 ( 3557 PWs) bands (ev): -17.8228 -17.8228 -4.6944 -4.6944 -3.0060 -3.0060 -2.5882 -2.5882 0.9588 0.9588 1.4234 1.4234 2.1658 2.1658 2.1870 2.1870 2.2268 2.2268 2.2726 2.2726 2.5067 2.5067 2.5209 2.5209 2.5304 2.5304 2.5532 2.5532 2.7044 2.7044 2.7558 2.7558 4.7580 4.7580 6.2758 6.2758 7.5875 7.5875 8.6964 8.6964 9.4864 9.4864 10.3641 10.3641 10.5976 10.5976 11.2683 11.2683 11.5096 11.5096 k = 0.0878 0.5799 0.4457 ( 3561 PWs) bands (ev): -17.8227 -17.8227 -4.6946 -4.6946 -3.0064 -3.0064 -2.5867 -2.5867 0.9578 0.9578 1.4245 1.4245 2.1658 2.1658 2.1882 2.1882 2.2298 2.2298 2.2682 2.2682 2.5080 2.5080 2.5221 2.5221 2.5296 2.5296 2.5517 2.5517 2.7041 2.7041 2.7467 2.7467 4.8276 4.8276 6.1628 6.1628 7.5920 7.5920 8.7686 8.7686 9.4689 9.4689 10.3049 10.3049 10.5586 10.5586 11.3098 11.3098 11.4758 11.4758 k = 0.0702 0.5753 0.4511 ( 3558 PWs) bands (ev): -17.8227 -17.8227 -4.6947 -4.6947 -3.0067 -3.0067 -2.5854 -2.5854 0.9570 0.9570 1.4254 1.4254 2.1658 2.1658 2.1893 2.1893 2.2329 2.2329 2.2639 2.2639 2.5091 2.5091 2.5232 2.5232 2.5289 2.5289 2.5503 2.5503 2.7044 2.7044 2.7383 2.7383 4.8968 4.8968 6.0586 6.0586 7.5958 7.5958 8.8345 8.8345 9.4546 9.4546 10.2415 10.2415 10.5330 10.5330 11.3477 11.3477 11.4479 11.4479 k = 0.0527 0.5707 0.4565 ( 3557 PWs) bands (ev): -17.8227 -17.8227 -4.6948 -4.6948 -3.0069 -3.0069 -2.5844 -2.5844 0.9565 0.9565 1.4259 1.4259 2.1658 2.1658 2.1902 2.1902 2.2362 2.2362 2.2597 2.2597 2.5099 2.5099 2.5242 2.5242 2.5283 2.5283 2.5492 2.5492 2.7054 2.7054 2.7307 2.7307 4.9620 4.9620 5.9664 5.9664 7.5988 7.5988 8.8914 8.8914 9.4435 9.4435 10.1823 10.1823 10.5163 10.5163 11.3797 11.3797 11.4261 11.4261 k = 0.0351 0.5661 0.4619 ( 3556 PWs) bands (ev): -17.8227 -17.8227 -4.6948 -4.6948 -3.0070 -3.0070 -2.5837 -2.5837 0.9560 0.9560 1.4262 1.4262 2.1657 2.1657 2.1909 2.1909 2.2396 2.2396 2.2555 2.2555 2.5105 2.5105 2.5251 2.5251 2.5278 2.5278 2.5484 2.5484 2.7071 2.7071 2.7241 2.7241 5.0179 5.0179 5.8914 5.8914 7.6010 7.6010 8.9360 8.9360 9.4356 9.4356 10.1342 10.1342 10.5057 10.5057 11.4025 11.4025 11.4119 11.4119 k = 0.0176 0.5615 0.4673 ( 3552 PWs) bands (ev): -17.8227 -17.8227 -4.6949 -4.6949 -3.0071 -3.0071 -2.5832 -2.5832 0.9558 0.9558 1.4264 1.4264 2.1657 2.1657 2.1913 2.1913 2.2432 2.2432 2.2515 2.2515 2.5109 2.5109 2.5258 2.5258 2.5273 2.5273 2.5479 2.5479 2.7096 2.7096 2.7187 2.7187 5.0570 5.0570 5.8410 5.8410 7.6023 7.6023 8.9648 8.9648 9.4309 9.4309 10.1028 10.1028 10.4998 10.4998 11.3999 11.3999 11.4201 11.4201 k = 0.0000 0.5570 0.4727 ( 3554 PWs) bands (ev): -17.8227 -17.8227 -4.6949 -4.6949 -3.0072 -3.0072 -2.5830 -2.5830 0.9557 0.9557 1.4265 1.4265 2.1657 2.1657 2.1914 2.1914 2.2459 2.2459 2.2486 2.2486 2.5110 2.5110 2.5262 2.5262 2.5270 2.5270 2.5477 2.5477 2.7118 2.7118 2.7155 2.7155 5.0712 5.0712 5.8229 5.8229 7.6028 7.6028 8.9747 8.9747 9.4294 9.4294 10.0918 10.0918 10.4979 10.4979 11.3970 11.3970 11.4251 11.4251 k = 0.0000 0.5570 0.4727 ( 3554 PWs) bands (ev): -17.8227 -17.8227 -4.6949 -4.6949 -3.0072 -3.0072 -2.5830 -2.5830 0.9557 0.9557 1.4265 1.4265 2.1657 2.1657 2.1914 2.1914 2.2459 2.2459 2.2486 2.2486 2.5110 2.5110 2.5262 2.5262 2.5270 2.5270 2.5477 2.5477 2.7118 2.7118 2.7155 2.7155 5.0712 5.0712 5.8229 5.8229 7.6028 7.6028 8.9747 8.9747 9.4294 9.4294 10.0918 10.0918 10.4979 10.4979 11.3970 11.3970 11.4251 11.4251 k = 0.0071 0.5455 0.4862 ( 3552 PWs) bands (ev): -17.8226 -17.8226 -4.6949 -4.6949 -3.0069 -3.0069 -2.5836 -2.5836 0.9550 0.9550 1.4273 1.4273 2.1653 2.1653 2.1911 2.1911 2.2464 2.2464 2.2487 2.2487 2.5104 2.5104 2.5241 2.5241 2.5293 2.5293 2.5481 2.5481 2.7115 2.7115 2.7168 2.7168 5.0700 5.0700 5.8244 5.8244 7.6022 7.6022 8.9684 8.9684 9.3979 9.3979 10.0964 10.0964 10.5295 10.5295 11.4013 11.4013 11.4331 11.4331 k = 0.0143 0.5340 0.4997 ( 3558 PWs) bands (ev): -17.8225 -17.8225 -4.6948 -4.6948 -3.0059 -3.0059 -2.5853 -2.5853 0.9528 0.9528 1.4298 1.4298 2.1640 2.1640 2.1902 2.1902 2.2479 2.2479 2.2491 2.2491 2.5085 2.5085 2.5219 2.5219 2.5321 2.5321 2.5490 2.5490 2.7113 2.7113 2.7200 2.7200 5.0662 5.0662 5.8289 5.8289 7.6002 7.6002 8.9500 8.9500 9.3139 9.3139 10.1072 10.1072 10.6169 10.6169 11.4128 11.4128 11.4580 11.4580 k = 0.0214 0.5226 0.5132 ( 3550 PWs) bands (ev): -17.8224 -17.8224 -4.6948 -4.6948 -3.0043 -3.0043 -2.5880 -2.5880 0.9491 0.9491 1.4340 1.4340 2.1619 2.1619 2.1888 2.1888 2.2494 2.2494 2.2507 2.2507 2.5058 2.5058 2.5198 2.5198 2.5351 2.5351 2.5505 2.5505 2.7115 2.7115 2.7248 2.7248 5.0600 5.0600 5.8362 5.8362 7.5969 7.5969 8.9202 8.9202 9.1974 9.1974 10.1201 10.1201 10.7443 10.7443 11.4302 11.4302 11.5002 11.5002 k = 0.0286 0.5111 0.5267 ( 3548 PWs) bands (ev): -17.8221 -17.8221 -4.6947 -4.6947 -3.0022 -3.0022 -2.5918 -2.5918 0.9440 0.9440 1.4398 1.4398 2.1592 2.1592 2.1867 2.1867 2.2503 2.2503 2.2540 2.2540 2.5024 2.5024 2.5177 2.5177 2.5381 2.5381 2.5525 2.5525 2.7121 2.7121 2.7310 2.7310 5.0516 5.0516 5.8462 5.8462 7.5919 7.5919 8.8805 8.8805 9.0636 9.0636 10.1342 10.1342 10.8974 10.8974 11.4536 11.4536 11.5582 11.5582 k = 0.0357 0.4996 0.5402 ( 3550 PWs) bands (ev): -17.8219 -17.8219 -4.6947 -4.6947 -2.9994 -2.9994 -2.5966 -2.5966 0.9375 0.9375 1.4472 1.4472 2.1561 2.1561 2.1842 2.1842 2.2512 2.2512 2.2581 2.2581 2.4987 2.4987 2.5155 2.5155 2.5411 2.5411 2.5548 2.5548 2.7130 2.7130 2.7388 2.7388 5.0412 5.0412 5.8585 5.8585 7.5851 7.5851 8.8321 8.8321 8.9222 8.9222 10.1499 10.1499 11.0668 11.0668 11.4830 11.4830 11.6302 11.6302 k = 0.0429 0.4882 0.5537 ( 3554 PWs) bands (ev): -17.8215 -17.8215 -4.6946 -4.6946 -2.9960 -2.9960 -2.6023 -2.6023 0.9297 0.9297 1.4560 1.4560 2.1525 2.1525 2.1812 2.1812 2.2523 2.2523 2.2629 2.2629 2.4947 2.4947 2.5134 2.5134 2.5441 2.5441 2.5574 2.5574 2.7142 2.7142 2.7480 2.7480 5.0290 5.0290 5.8729 5.8729 7.5760 7.5760 8.7635 8.7635 8.7917 8.7917 10.1674 10.1674 11.2467 11.2467 11.5185 11.5185 11.7145 11.7145 k = 0.0500 0.4767 0.5672 ( 3552 PWs) bands (ev): -17.8211 -17.8211 -4.6945 -4.6945 -2.9921 -2.9921 -2.6089 -2.6089 0.9205 0.9205 1.4663 1.4663 2.1486 2.1486 2.1777 2.1777 2.2535 2.2535 2.2682 2.2682 2.4905 2.4905 2.5112 2.5112 2.5472 2.5472 2.5602 2.5602 2.7156 2.7156 2.7586 2.7586 5.0153 5.0153 5.8886 5.8886 7.5644 7.5644 8.6273 8.6273 8.7247 8.7247 10.1870 10.1870 11.4325 11.4325 11.5612 11.5612 11.8092 11.8092 k = 0.0571 0.4653 0.5807 ( 3552 PWs) bands (ev): -17.8207 -17.8207 -4.6945 -4.6945 -2.9876 -2.9876 -2.6163 -2.6163 0.9101 0.9101 1.4778 1.4778 2.1445 2.1445 2.1739 2.1739 2.2548 2.2548 2.2740 2.2740 2.4863 2.4863 2.5090 2.5090 2.5503 2.5503 2.5632 2.5632 2.7172 2.7172 2.7706 2.7706 5.0004 5.0004 5.9053 5.9053 7.5498 7.5498 8.4853 8.4853 8.6632 8.6632 10.2086 10.2086 11.5891 11.5891 11.6440 11.6440 11.9129 11.9129 k = 0.0643 0.4538 0.5942 ( 3556 PWs) bands (ev): -17.8202 -17.8202 -4.6944 -4.6944 -2.9827 -2.9827 -2.6244 -2.6244 0.8985 0.8985 1.4905 1.4905 2.1403 2.1403 2.1698 2.1698 2.2562 2.2562 2.2802 2.2802 2.4821 2.4821 2.5069 2.5069 2.5534 2.5534 2.5664 2.5664 2.7189 2.7189 2.7840 2.7840 4.9847 4.9847 5.9220 5.9220 7.5319 7.5319 8.3469 8.3469 8.6011 8.6011 10.2320 10.2320 11.6498 11.6498 11.8319 11.8319 12.0240 12.0240 k = 0.0714 0.4423 0.6077 ( 3554 PWs) bands (ev): -17.8196 -17.8196 -4.6944 -4.6944 -2.9772 -2.9772 -2.6330 -2.6330 0.8858 0.8858 1.5043 1.5043 2.1360 2.1360 2.1654 2.1654 2.2577 2.2577 2.2867 2.2867 2.4779 2.4779 2.5048 2.5048 2.5567 2.5567 2.5696 2.5696 2.7207 2.7207 2.7988 2.7988 4.9685 4.9685 5.9378 5.9378 7.5102 7.5102 8.2139 8.2139 8.5396 8.5396 10.2572 10.2572 11.7062 11.7062 12.0319 12.0319 12.1415 12.1415 k = 0.0786 0.4309 0.6212 ( 3554 PWs) bands (ev): -17.8190 -17.8190 -4.6945 -4.6945 -2.9714 -2.9714 -2.6422 -2.6422 0.8720 0.8720 1.5190 1.5190 2.1316 2.1316 2.1608 2.1608 2.2594 2.2594 2.2935 2.2935 2.4738 2.4738 2.5027 2.5027 2.5600 2.5600 2.5728 2.5728 2.7226 2.7226 2.8150 2.8150 4.9521 4.9521 5.9515 5.9515 7.4844 7.4844 8.0881 8.0881 8.4795 8.4795 10.2837 10.2837 11.7658 11.7658 12.2353 12.2353 12.2643 12.2643 k = 0.0857 0.4194 0.6347 ( 3550 PWs) bands (ev): -17.8184 -17.8184 -4.6945 -4.6945 -2.9652 -2.9652 -2.6517 -2.6517 0.8572 0.8572 1.5344 1.5344 2.1272 2.1272 2.1560 2.1560 2.2613 2.2613 2.3005 2.3005 2.4697 2.4697 2.5008 2.5008 2.5633 2.5633 2.5761 2.5761 2.7245 2.7245 2.8325 2.8325 4.9357 4.9357 5.9619 5.9619 7.4543 7.4543 7.9709 7.9709 8.4219 8.4219 10.3111 10.3111 11.8286 11.8286 12.3910 12.3910 12.4411 12.4411 k = 0.0929 0.4080 0.6482 ( 3550 PWs) bands (ev): -17.8178 -17.8178 -4.6947 -4.6947 -2.9586 -2.9586 -2.6615 -2.6615 0.8416 0.8416 1.5504 1.5504 2.1228 2.1228 2.1511 2.1511 2.2633 2.2633 2.3076 2.3076 2.4657 2.4657 2.4989 2.4989 2.5667 2.5667 2.5794 2.5794 2.7264 2.7264 2.8516 2.8516 4.9198 4.9198 5.9674 5.9674 7.4197 7.4197 7.8639 7.8639 8.3675 8.3675 10.3390 10.3390 11.8944 11.8944 12.5214 12.5214 12.6480 12.6480 k = 0.1000 0.3965 0.6617 ( 3552 PWs) bands (ev): -17.8171 -17.8171 -4.6949 -4.6949 -2.9517 -2.9517 -2.6715 -2.6715 0.8253 0.8253 1.5668 1.5668 2.1185 2.1185 2.1460 2.1460 2.2656 2.2656 2.3149 2.3149 2.4619 2.4619 2.4970 2.4970 2.5702 2.5702 2.5827 2.5827 2.7283 2.7283 2.8721 2.8721 4.9045 4.9045 5.9662 5.9662 7.3808 7.3808 7.7689 7.7689 8.3169 8.3169 10.3668 10.3668 11.9625 11.9625 12.6543 12.6543 12.8556 12.8556 k = 0.1071 0.3850 0.6753 ( 3556 PWs) bands (ev): -17.8164 -17.8164 -4.6951 -4.6951 -2.9447 -2.9447 -2.6815 -2.6815 0.8083 0.8083 1.5835 1.5835 2.1142 2.1142 2.1410 2.1410 2.2681 2.2681 2.3221 2.3221 2.4581 2.4581 2.4952 2.4952 2.5737 2.5737 2.5859 2.5859 2.7301 2.7301 2.8943 2.8943 4.8902 4.8902 5.9568 5.9568 7.3378 7.3378 7.6876 7.6876 8.2702 8.2702 10.3938 10.3938 12.0324 12.0324 12.7891 12.7891 13.0620 13.0620 k = 0.1143 0.3736 0.6888 ( 3554 PWs) bands (ev): -17.8157 -17.8157 -4.6954 -4.6954 -2.9375 -2.9375 -2.6915 -2.6915 0.7908 0.7908 1.6002 1.6002 2.1100 2.1100 2.1359 2.1359 2.2709 2.2709 2.3294 2.3294 2.4545 2.4545 2.4934 2.4934 2.5772 2.5772 2.5891 2.5891 2.7319 2.7319 2.9180 2.9180 4.8769 4.8769 5.9377 5.9377 7.2910 7.2910 7.6211 7.6211 8.2275 8.2275 10.4193 10.4193 12.1035 12.1035 12.9250 12.9250 13.1941 13.1941 k = 0.1214 0.3621 0.7023 ( 3552 PWs) bands (ev): -17.8150 -17.8150 -4.6958 -4.6958 -2.9302 -2.9302 -2.7012 -2.7012 0.7729 0.7729 1.6169 1.6169 2.1059 2.1059 2.1308 2.1308 2.2739 2.2739 2.3367 2.3367 2.4511 2.4511 2.4917 2.4917 2.5807 2.5807 2.5922 2.5922 2.7336 2.7336 2.9435 2.9435 4.8648 4.8648 5.9079 5.9079 7.2411 7.2411 7.5705 7.5705 8.1887 8.1887 10.4424 10.4424 12.1754 12.1754 13.0612 13.0612 13.1115 13.1115 k = 0.1286 0.3506 0.7158 ( 3550 PWs) bands (ev): -17.8142 -17.8142 -4.6963 -4.6963 -2.9230 -2.9230 -2.7107 -2.7107 0.7547 0.7547 1.6332 1.6332 2.1019 2.1019 2.1258 2.1258 2.2772 2.2772 2.3439 2.3439 2.4478 2.4478 2.4900 2.4900 2.5842 2.5842 2.5952 2.5952 2.7353 2.7353 2.9708 2.9708 4.8542 4.8542 5.8671 5.8671 7.1888 7.1888 7.5358 7.5358 8.1536 8.1536 10.4623 10.4623 12.2473 12.2473 13.0304 13.0304 13.1975 13.1975 k = 0.1357 0.3392 0.7293 ( 3550 PWs) bands (ev): -17.8135 -17.8135 -4.6968 -4.6968 -2.9159 -2.9159 -2.7198 -2.7198 0.7365 0.7365 1.6491 1.6491 2.0981 2.0981 2.1208 2.1208 2.2807 2.2807 2.3509 2.3509 2.4447 2.4447 2.4883 2.4883 2.5877 2.5877 2.5981 2.5981 2.7368 2.7368 2.9999 2.9999 4.8449 4.8449 5.8157 5.8157 7.1348 7.1348 7.5163 7.5163 8.1219 8.1219 10.4782 10.4782 12.3189 12.3189 12.9594 12.9594 13.3326 13.3326 k = 0.1429 0.3277 0.7428 ( 3556 PWs) bands (ev): -17.8128 -17.8128 -4.6974 -4.6974 -2.9089 -2.9089 -2.7283 -2.7283 0.7183 0.7183 1.6644 1.6644 2.0943 2.0943 2.1159 2.1159 2.2845 2.2845 2.3578 2.3578 2.4417 2.4417 2.4867 2.4867 2.5910 2.5910 2.6008 2.6008 2.7383 2.7383 3.0309 3.0309 4.8372 4.8372 5.7548 5.7548 7.0801 7.0801 7.5107 7.5107 8.0933 8.0933 10.4890 10.4890 12.3896 12.3896 12.8997 12.8997 13.4661 13.4661 k = 0.1500 0.3163 0.7563 ( 3554 PWs) bands (ev): -17.8121 -17.8121 -4.6980 -4.6980 -2.9023 -2.9023 -2.7363 -2.7363 0.7003 0.7003 1.6791 1.6791 2.0908 2.0908 2.1112 2.1112 2.2885 2.2885 2.3644 2.3644 2.4390 2.4390 2.4850 2.4850 2.5943 2.5943 2.6035 2.6035 2.7397 2.7397 3.0637 3.0637 4.8309 4.8309 5.6860 5.6860 7.0252 7.0252 7.5172 7.5172 8.0675 8.0675 10.4943 10.4943 12.4589 12.4589 12.8521 12.8521 13.5972 13.5972 k = 0.1571 0.3048 0.7698 ( 3558 PWs) bands (ev): -17.8114 -17.8114 -4.6987 -4.6987 -2.8962 -2.8962 -2.7435 -2.7435 0.6826 0.6826 1.6928 1.6928 2.0874 2.0874 2.1067 2.1067 2.2926 2.2926 2.3707 2.3707 2.4365 2.4365 2.4833 2.4833 2.5974 2.5974 2.6059 2.6059 2.7410 2.7410 3.0982 3.0982 4.8261 4.8261 5.6113 5.6113 6.9710 6.9710 7.5335 7.5335 8.0443 8.0443 10.4935 10.4935 12.5264 12.5264 12.8172 12.8172 13.7252 13.7252 k = 0.1643 0.2933 0.7833 ( 3556 PWs) bands (ev): -17.8108 -17.8108 -4.6994 -4.6994 -2.8905 -2.8905 -2.7499 -2.7499 0.6654 0.6654 1.7057 1.7057 2.0842 2.0842 2.1023 2.1023 2.2969 2.2969 2.3767 2.3767 2.4342 2.4342 2.4816 2.4816 2.6005 2.6005 2.6082 2.6082 2.7422 2.7422 3.1344 3.1344 4.8226 4.8226 5.5323 5.5323 6.9181 6.9181 7.5578 7.5578 8.0235 8.0235 10.4865 10.4865 12.5918 12.5918 12.7951 12.7951 13.8495 13.8495 k = 0.1714 0.2819 0.7968 ( 3560 PWs) bands (ev): -17.8101 -17.8101 -4.7001 -4.7001 -2.8856 -2.8856 -2.7554 -2.7554 0.6489 0.6489 1.7176 1.7176 2.0813 2.0813 2.0982 2.0982 2.3012 2.3012 2.3822 2.3822 2.4323 2.4323 2.4799 2.4799 2.6033 2.6033 2.6103 2.6103 2.7433 2.7433 3.1721 3.1721 4.8205 4.8205 5.4509 5.4509 6.8671 6.8671 7.5878 7.5878 8.0050 8.0050 10.4735 10.4735 12.6546 12.6546 12.7856 12.7856 13.9694 13.9694 k = 0.1786 0.2704 0.8103 ( 3562 PWs) bands (ev): -17.8096 -17.8096 -4.7008 -4.7008 -2.8813 -2.8813 -2.7599 -2.7599 0.6333 0.6333 1.7285 1.7285 2.0785 2.0785 2.0943 2.0943 2.3055 2.3055 2.3872 2.3872 2.4308 2.4308 2.4781 2.4781 2.6060 2.6060 2.6123 2.6123 2.7443 2.7443 3.2109 3.2109 4.8194 4.8194 5.3689 5.3689 6.8184 6.8184 7.6216 7.6216 7.9888 7.9888 10.4550 10.4550 12.7144 12.7144 12.7881 12.7881 14.0842 14.0842 k = 0.1857 0.2590 0.8238 ( 3560 PWs) bands (ev): -17.8090 -17.8090 -4.7015 -4.7015 -2.8778 -2.8778 -2.7635 -2.7635 0.6186 0.6186 1.7384 1.7384 2.0760 2.0760 2.0907 2.0907 2.3097 2.3097 2.3916 2.3916 2.4298 2.4298 2.4762 2.4762 2.6085 2.6085 2.6141 2.6141 2.7452 2.7452 3.2506 3.2506 4.8192 4.8192 5.2877 5.2877 6.7727 6.7727 7.6575 7.6575 7.9748 7.9748 10.4321 10.4321 12.7702 12.7702 12.8020 12.8020 14.1934 14.1934 k = 0.1929 0.2475 0.8373 ( 3558 PWs) bands (ev): -17.8085 -17.8085 -4.7022 -4.7022 -2.8751 -2.8751 -2.7661 -2.7661 0.6050 0.6050 1.7471 1.7471 2.0738 2.0738 2.0873 2.0873 2.3137 2.3137 2.3953 2.3953 2.4294 2.4294 2.4743 2.4743 2.6107 2.6107 2.6156 2.6156 2.7461 2.7461 3.2905 3.2905 4.8197 4.8197 5.2088 5.2088 6.7303 6.7303 7.6936 7.6936 7.9634 7.9634 10.4058 10.4058 12.8167 12.8167 12.8308 12.8308 14.2960 14.2960 k = 0.2000 0.2360 0.8508 ( 3560 PWs) bands (ev): -17.8080 -17.8080 -4.7028 -4.7028 -2.8732 -2.8732 -2.7679 -2.7679 0.5926 0.5926 1.7548 1.7548 2.0718 2.0718 2.0843 2.0843 2.3175 2.3175 2.3981 2.3981 2.4298 2.4298 2.4723 2.4723 2.6128 2.6128 2.6170 2.6170 2.7468 2.7468 3.3299 3.3299 4.8207 4.8207 5.1338 5.1338 6.6918 6.6918 7.7281 7.7281 7.9547 7.9547 10.3777 10.3777 12.8498 12.8498 12.8762 12.8762 14.3913 14.3913 k = 0.2071 0.2246 0.8643 ( 3558 PWs) bands (ev): -17.8076 -17.8076 -4.7034 -4.7034 -2.8719 -2.8719 -2.7689 -2.7689 0.5817 0.5817 1.7614 1.7614 2.0701 2.0701 2.0817 2.0817 2.3210 2.3210 2.3999 2.3999 2.4308 2.4308 2.4703 2.4703 2.6146 2.6146 2.6182 2.6182 2.7474 2.7474 3.3681 3.3681 4.8217 4.8217 5.0642 5.0642 6.6575 6.6575 7.7593 7.7593 7.9492 7.9492 10.3491 10.3491 12.8845 12.8845 12.9205 12.9205 14.4780 14.4780 k = 0.2143 0.2131 0.8778 ( 3554 PWs) bands (ev): -17.8073 -17.8073 -4.7040 -4.7040 -2.8711 -2.8711 -2.7694 -2.7694 0.5722 0.5722 1.7670 1.7670 2.0686 2.0686 2.0794 2.0794 2.3241 2.3241 2.4011 2.4011 2.4325 2.4325 2.4683 2.4683 2.6162 2.6162 2.6191 2.6191 2.7480 2.7480 3.4040 3.4040 4.8224 4.8224 5.0017 5.0017 6.6279 6.6279 7.7855 7.7855 7.9473 7.9473 10.3217 10.3217 12.9210 12.9210 12.9605 12.9605 14.5542 14.5542 k = 0.2214 0.2016 0.8913 ( 3552 PWs) bands (ev): -17.8070 -17.8070 -4.7044 -4.7044 -2.8707 -2.8707 -2.7695 -2.7695 0.5643 0.5643 1.7715 1.7715 2.0674 2.0674 2.0774 2.0774 2.3267 2.3267 2.4016 2.4016 2.4346 2.4346 2.4663 2.4663 2.6176 2.6176 2.6199 2.6199 2.7485 2.7485 3.4362 3.4362 4.8222 4.8222 4.9485 4.9485 6.6031 6.6031 7.8055 7.8055 7.9490 7.9490 10.2970 10.2970 12.9563 12.9563 12.9956 12.9956 14.5876 14.5876 k = 0.2286 0.1902 0.9048 ( 3552 PWs) bands (ev): -17.8068 -17.8068 -4.7048 -4.7048 -2.8706 -2.8706 -2.7694 -2.7694 0.5580 0.5580 1.7750 1.7750 2.0665 2.0665 2.0759 2.0759 2.3289 2.3289 2.4018 2.4018 2.4368 2.4368 2.4644 2.4644 2.6187 2.6187 2.6204 2.6204 2.7488 2.7488 3.4634 3.4634 4.8198 4.8198 4.9071 4.9071 6.5835 6.5835 7.8191 7.8191 7.9536 7.9536 10.2761 10.2761 12.9872 12.9872 13.0254 13.0254 14.5317 14.5317 k = 0.2357 0.1787 0.9183 ( 3554 PWs) bands (ev): -17.8066 -17.8066 -4.7050 -4.7050 -2.8706 -2.8706 -2.7692 -2.7692 0.5535 0.5535 1.7775 1.7775 2.0659 2.0659 2.0748 2.0748 2.3305 2.3305 2.4018 2.4018 2.4387 2.4387 2.4627 2.4627 2.6195 2.6195 2.6208 2.6208 2.7491 2.7491 3.4842 3.4842 4.8143 4.8143 4.8799 4.8799 6.5694 6.5694 7.8273 7.8273 7.9591 7.9591 10.2604 10.2604 13.0106 13.0106 13.0489 13.0489 14.4855 14.4855 k = 0.2429 0.1673 0.9319 ( 3550 PWs) bands (ev): -17.8065 -17.8065 -4.7052 -4.7052 -2.8706 -2.8706 -2.7691 -2.7691 0.5508 0.5508 1.7790 1.7790 2.0655 2.0655 2.0741 2.0741 2.3314 2.3314 2.4017 2.4017 2.4401 2.4401 2.4616 2.4616 2.6201 2.6201 2.6209 2.6209 2.7492 2.7492 3.4973 3.4973 4.8074 4.8074 4.8666 4.8666 6.5608 6.5608 7.8314 7.8314 7.9634 7.9634 10.2506 10.2506 13.0250 13.0250 13.0644 13.0644 14.4561 14.4561 k = 0.2500 0.1558 0.9454 ( 3540 PWs) bands (ev): -17.8065 -17.8065 -4.7053 -4.7053 -2.8706 -2.8706 -2.7690 -2.7690 0.5499 0.5499 1.7795 1.7795 2.0654 2.0654 2.0739 2.0739 2.3318 2.3318 2.4017 2.4017 2.4406 2.4406 2.4612 2.4612 2.6204 2.6204 2.6209 2.6209 2.7493 2.7493 3.5017 3.5017 4.8042 4.8042 4.8630 4.8630 6.5580 6.5580 7.8326 7.8326 7.9650 7.9650 10.2472 10.2472 13.0298 13.0298 13.0699 13.0699 14.4460 14.4460 k = 0.2500 0.1558 0.9454 ( 3540 PWs) bands (ev): -17.8065 -17.8065 -4.7053 -4.7053 -2.8706 -2.8706 -2.7690 -2.7690 0.5499 0.5499 1.7795 1.7795 2.0654 2.0654 2.0739 2.0739 2.3318 2.3318 2.4017 2.4017 2.4406 2.4406 2.4612 2.4612 2.6204 2.6204 2.6209 2.6209 2.7493 2.7493 3.5017 3.5017 4.8042 4.8042 4.8630 4.8630 6.5580 6.5580 7.8326 7.8326 7.9650 7.9650 10.2472 10.2472 13.0298 13.0298 13.0699 13.0699 14.4460 14.4460 k = 0.2632 0.1640 0.9357 ( 3545 PWs) bands (ev): -17.8065 -17.8065 -4.7052 -4.7052 -2.8706 -2.8706 -2.7690 -2.7690 0.5501 0.5501 1.7793 1.7793 2.0653 2.0653 2.0741 2.0741 2.3315 2.3315 2.4017 2.4017 2.4401 2.4401 2.4616 2.4616 2.6196 2.6196 2.6216 2.6216 2.7487 2.7487 3.5022 3.5022 4.8016 4.8016 4.8677 4.8677 6.5559 6.5559 7.8325 7.8325 7.9645 7.9645 10.2536 10.2536 12.9424 12.9424 13.1584 13.1584 14.4448 14.4448 k = 0.2763 0.1722 0.9260 ( 3547 PWs) bands (ev): -17.8065 -17.8065 -4.7052 -4.7052 -2.8707 -2.8707 -2.7690 -2.7690 0.5507 0.5507 1.7789 1.7789 2.0650 2.0650 2.0745 2.0745 2.3309 2.3309 2.4017 2.4017 2.4388 2.4388 2.4628 2.4628 2.6187 2.6187 2.6224 2.6224 2.7470 2.7470 3.5031 3.5031 4.7973 4.7973 4.8788 4.8788 6.5495 6.5495 7.8319 7.8319 7.9630 7.9630 10.2725 10.2725 12.8417 12.8417 13.2621 13.2621 14.4397 14.4397 k = 0.2895 0.1804 0.9164 ( 3549 PWs) bands (ev): -17.8066 -17.8066 -4.7051 -4.7051 -2.8707 -2.8707 -2.7690 -2.7690 0.5517 0.5517 1.7781 1.7781 2.0646 2.0646 2.0753 2.0753 2.3297 2.3297 2.4017 2.4017 2.4370 2.4370 2.4644 2.4644 2.6177 2.6177 2.6231 2.6231 2.7443 2.7443 3.5038 3.5038 4.7954 4.7954 4.8931 4.8931 6.5389 6.5389 7.8305 7.8305 7.9608 7.9608 10.3031 10.3031 12.7445 12.7445 13.3636 13.3636 14.4214 14.4214 k = 0.3026 0.1886 0.9067 ( 3547 PWs) bands (ev): -17.8066 -17.8066 -4.7051 -4.7051 -2.8707 -2.8707 -2.7690 -2.7690 0.5531 0.5531 1.7768 1.7768 2.0641 2.0641 2.0763 2.0763 2.3282 2.3282 2.4018 2.4018 2.4350 2.4350 2.4662 2.4662 2.6168 2.6168 2.6237 2.6237 2.7410 2.7410 3.5038 3.5038 4.7982 4.7982 4.9089 4.9089 6.5241 6.5241 7.8283 7.8283 7.9586 7.9586 10.3444 10.3444 12.6514 12.6514 13.4616 13.4616 14.3699 14.3699 k = 0.3158 0.1968 0.8970 ( 3554 PWs) bands (ev): -17.8067 -17.8067 -4.7050 -4.7050 -2.8708 -2.8708 -2.7691 -2.7691 0.5550 0.5550 1.7750 1.7750 2.0637 2.0637 2.0775 2.0775 2.3262 2.3262 2.4019 2.4019 2.4328 2.4328 2.4681 2.4681 2.6159 2.6159 2.6242 2.6242 2.7371 2.7371 3.5023 3.5023 4.8067 4.8067 4.9254 4.9254 6.5054 6.5054 7.8247 7.8247 7.9567 7.9567 10.3952 10.3952 12.5628 12.5628 13.5553 13.5553 14.2785 14.2785 k = 0.3289 0.2050 0.8874 ( 3552 PWs) bands (ev): -17.8068 -17.8068 -4.7048 -4.7048 -2.8707 -2.8707 -2.7693 -2.7693 0.5575 0.5575 1.7725 1.7725 2.0633 2.0633 2.0789 2.0789 2.3239 2.3239 2.4021 2.4021 2.4308 2.4308 2.4699 2.4699 2.6150 2.6150 2.6246 2.6246 2.7330 2.7330 3.4988 3.4988 4.8218 4.8218 4.9424 4.9424 6.4834 6.4834 7.8196 7.8196 7.9560 7.9560 10.4543 10.4543 12.4789 12.4789 13.6440 13.6440 14.1619 14.1619 k = 0.3421 0.2132 0.8777 ( 3561 PWs) bands (ev): -17.8069 -17.8069 -4.7047 -4.7047 -2.8707 -2.8707 -2.7696 -2.7696 0.5605 0.5605 1.7693 1.7693 2.0630 2.0630 2.0805 2.0805 2.3212 2.3212 2.4022 2.4022 2.4289 2.4289 2.4716 2.4716 2.6141 2.6141 2.6249 2.6249 2.7289 2.7289 3.4931 3.4931 4.8436 4.8436 4.9594 4.9594 6.4586 6.4586 7.8128 7.8128 7.9567 7.9567 10.5202 10.5202 12.3998 12.3998 13.7268 13.7268 14.0333 14.0333 k = 0.3553 0.2214 0.8681 ( 3565 PWs) bands (ev): -17.8070 -17.8070 -4.7045 -4.7045 -2.8705 -2.8705 -2.7700 -2.7700 0.5640 0.5640 1.7653 1.7653 2.0629 2.0629 2.0821 2.0821 2.3183 2.3183 2.4024 2.4024 2.4272 2.4272 2.4731 2.4731 2.6133 2.6133 2.6250 2.6250 2.7249 2.7249 3.4847 3.4847 4.8721 4.8721 4.9765 4.9765 6.4316 6.4316 7.8042 7.8042 7.9593 7.9593 10.5915 10.5915 12.3258 12.3258 13.7974 13.7974 13.9051 13.9051 k = 0.3684 0.2296 0.8584 ( 3569 PWs) bands (ev): -17.8072 -17.8072 -4.7043 -4.7043 -2.8702 -2.8702 -2.7706 -2.7706 0.5681 0.5681 1.7605 1.7605 2.0629 2.0629 2.0838 2.0838 2.3152 2.3152 2.4025 2.4025 2.4258 2.4258 2.4744 2.4744 2.6126 2.6126 2.6251 2.6251 2.7213 2.7213 3.4737 3.4737 4.9072 4.9072 4.9935 4.9935 6.4030 6.4030 7.7940 7.7940 7.9638 7.9638 10.6667 10.6667 12.2571 12.2571 13.7425 13.7425 13.8951 13.8951 k = 0.3816 0.2378 0.8487 ( 3569 PWs) bands (ev): -17.8073 -17.8073 -4.7041 -4.7041 -2.8699 -2.8699 -2.7713 -2.7713 0.5727 0.5727 1.7548 1.7548 2.0632 2.0632 2.0856 2.0856 2.3120 2.3120 2.4026 2.4026 2.4248 2.4248 2.4755 2.4755 2.6119 2.6119 2.6249 2.6249 2.7182 2.7182 3.4599 3.4599 4.9481 4.9481 5.0107 5.0107 6.3737 6.3737 7.7821 7.7821 7.9704 7.9704 10.7442 10.7442 12.1937 12.1937 13.6063 13.6063 13.9622 13.9622 k = 0.3947 0.2460 0.8391 ( 3561 PWs) bands (ev): -17.8075 -17.8075 -4.7039 -4.7039 -2.8694 -2.8694 -2.7723 -2.7723 0.5779 0.5779 1.7483 1.7483 2.0637 2.0637 2.0875 2.0875 2.3088 2.3088 2.4027 2.4027 2.4241 2.4241 2.4764 2.4764 2.6112 2.6112 2.6247 2.6247 2.7157 2.7157 3.4436 3.4436 4.9921 4.9921 5.0301 5.0301 6.3443 6.3443 7.7690 7.7690 7.9788 7.9788 10.8225 10.8225 12.1359 12.1359 13.4675 13.4675 14.0304 14.0304 k = 0.4079 0.2542 0.8294 ( 3561 PWs) bands (ev): -17.8077 -17.8077 -4.7037 -4.7037 -2.8688 -2.8688 -2.7734 -2.7734 0.5837 0.5837 1.7410 1.7410 2.0644 2.0644 2.0895 2.0895 2.3057 2.3057 2.4027 2.4027 2.4237 2.4237 2.4771 2.4771 2.6106 2.6106 2.6243 2.6243 2.7140 2.7140 3.4248 3.4248 5.0272 5.0272 5.0632 5.0632 6.3157 6.3157 7.7547 7.7547 7.9889 7.9889 10.8998 10.8998 12.0839 12.0839 13.3312 13.3312 14.0973 14.0973 k = 0.4211 0.2624 0.8197 ( 3563 PWs) bands (ev): -17.8078 -17.8078 -4.7034 -4.7034 -2.8680 -2.8680 -2.7747 -2.7747 0.5900 0.5900 1.7329 1.7329 2.0653 2.0653 2.0914 2.0914 2.3026 2.3026 2.4026 2.4026 2.4236 2.4236 2.4775 2.4775 2.6101 2.6101 2.6238 2.6238 2.7129 2.7129 3.4037 3.4037 5.0464 5.0464 5.1161 5.1161 6.2884 6.2884 7.7395 7.7395 8.0005 8.0005 10.9742 10.9742 12.0379 12.0379 13.1998 13.1998 14.1627 14.1627 k = 0.4342 0.2706 0.8101 ( 3564 PWs) bands (ev): -17.8081 -17.8081 -4.7031 -4.7031 -2.8671 -2.8671 -2.7762 -2.7762 0.5969 0.5969 1.7241 1.7241 2.0664 2.0664 2.0935 2.0935 2.2998 2.2998 2.4025 2.4025 2.4238 2.4238 2.4779 2.4779 2.6096 2.6096 2.6232 2.6232 2.7127 2.7127 3.3806 3.3806 5.0609 5.0609 5.1770 5.1770 6.2633 6.2633 7.7236 7.7236 8.0135 8.0135 11.0434 11.0434 11.9980 11.9980 13.0758 13.0758 14.2261 14.2261 k = 0.4474 0.2788 0.8004 ( 3566 PWs) bands (ev): -17.8083 -17.8083 -4.7028 -4.7028 -2.8661 -2.8661 -2.7779 -2.7779 0.6042 0.6042 1.7147 1.7147 2.0675 2.0675 2.0955 2.0955 2.2971 2.2971 2.4024 2.4024 2.4242 2.4242 2.4780 2.4780 2.6090 2.6090 2.6225 2.6225 2.7133 2.7133 3.3556 3.3556 5.0735 5.0735 5.2421 5.2421 6.2410 6.2410 7.7072 7.7072 8.0275 8.0275 11.1047 11.1047 11.9645 11.9645 12.9620 12.9620 14.2868 14.2868 k = 0.4605 0.2870 0.7908 ( 3561 PWs) bands (ev): -17.8085 -17.8085 -4.7025 -4.7025 -2.8650 -2.8650 -2.7797 -2.7797 0.6119 0.6119 1.7050 1.7050 2.0687 2.0687 2.0976 2.0976 2.2947 2.2947 2.4022 2.4022 2.4248 2.4248 2.4781 2.4781 2.6086 2.6086 2.6218 2.6218 2.7147 2.7147 3.3290 3.3290 5.0848 5.0848 5.3099 5.3099 6.2222 6.2222 7.6905 7.6905 8.0424 8.0424 11.1552 11.1552 11.9374 11.9374 12.8614 12.8614 14.3433 14.3433 k = 0.4737 0.2952 0.7811 ( 3559 PWs) bands (ev): -17.8088 -17.8088 -4.7021 -4.7021 -2.8638 -2.8638 -2.7815 -2.7815 0.6201 0.6201 1.6949 1.6949 2.0700 2.0700 2.0996 2.0996 2.2925 2.2925 2.4020 2.4020 2.4255 2.4255 2.4780 2.4780 2.6080 2.6080 2.6210 2.6210 2.7169 2.7169 3.3011 3.3011 5.0949 5.0949 5.3794 5.3794 6.2078 6.2078 7.6738 7.6738 8.0579 8.0579 11.1914 11.1914 11.9168 11.9168 12.7776 12.7776 14.3914 14.3914 k = 0.4868 0.3034 0.7714 ( 3565 PWs) bands (ev): -17.8090 -17.8090 -4.7017 -4.7017 -2.8625 -2.8625 -2.7835 -2.7835 0.6285 0.6285 1.6846 1.6846 2.0712 2.0712 2.1017 2.1017 2.2905 2.2905 2.4018 2.4018 2.4263 2.4263 2.4778 2.4778 2.6075 2.6075 2.6202 2.6202 2.7199 2.7199 3.2721 3.2721 5.1039 5.1039 5.4493 5.4493 6.1984 6.1984 7.6573 7.6573 8.0739 8.0739 11.2102 11.2102 11.9028 11.9028 12.7140 12.7140 14.3512 14.3512 k = 0.5000 0.3116 0.7618 ( 3564 PWs) bands (ev): -17.8093 -17.8093 -4.7013 -4.7013 -2.8611 -2.8611 -2.7854 -2.7854 0.6372 0.6372 1.6743 1.6743 2.0724 2.0724 2.1037 2.1037 2.2888 2.2888 2.4015 2.4015 2.4271 2.4271 2.4777 2.4777 2.6069 2.6069 2.6193 2.6193 2.7235 2.7235 3.2422 3.2422 5.1119 5.1119 5.5184 5.5184 6.1948 6.1948 7.6414 7.6414 8.0899 8.0899 11.2092 11.2092 11.8955 11.8955 12.6731 12.6731 14.2696 14.2696 k = 0.5000 0.3116 0.7618 ( 3564 PWs) bands (ev): -17.8093 -17.8093 -4.7013 -4.7013 -2.8611 -2.8611 -2.7854 -2.7854 0.6372 0.6372 1.6743 1.6743 2.0724 2.0724 2.1037 2.1037 2.2888 2.2888 2.4015 2.4015 2.4271 2.4271 2.4777 2.4777 2.6069 2.6069 2.6193 2.6193 2.7235 2.7235 3.2422 3.2422 5.1119 5.1119 5.5184 5.5184 6.1948 6.1948 7.6414 7.6414 8.0899 8.0899 11.2092 11.2092 11.8955 11.8955 12.6731 12.6731 14.2696 14.2696 k = 0.5000 0.3116 0.7427 ( 3566 PWs) bands (ev): -17.8099 -17.8099 -4.7004 -4.7004 -2.8583 -2.8583 -2.7893 -2.7893 0.6549 0.6549 1.6533 1.6533 2.0747 2.0747 2.1077 2.1077 2.2856 2.2856 2.4007 2.4007 2.4289 2.4289 2.4774 2.4774 2.6055 2.6055 2.6177 2.6177 2.7315 2.7315 3.1842 3.1842 5.1275 5.1275 5.6551 5.6551 6.1930 6.1930 7.6127 7.6127 8.1231 8.1231 11.1867 11.1867 11.8879 11.8879 12.6112 12.6112 14.1005 14.1005 k = 0.5000 0.3116 0.7237 ( 3562 PWs) bands (ev): -17.8106 -17.8106 -4.6993 -4.6993 -2.8552 -2.8552 -2.7933 -2.7933 0.6732 0.6732 1.6311 1.6311 2.0769 2.0769 2.1117 2.1117 2.2825 2.2825 2.3996 2.3996 2.4308 2.4308 2.4774 2.4774 2.6035 2.6035 2.6164 2.6164 2.7397 2.7397 3.1294 3.1294 5.1448 5.1448 5.7960 5.7960 6.1886 6.1886 7.5886 7.5886 8.1595 8.1595 11.1642 11.1642 11.8804 11.8804 12.5415 12.5415 13.9230 13.9230 k = 0.5000 0.3116 0.7046 ( 3568 PWs) bands (ev): -17.8113 -17.8113 -4.6982 -4.6982 -2.8519 -2.8519 -2.7973 -2.7973 0.6916 0.6916 1.6078 1.6078 2.0790 2.0790 2.1154 2.1154 2.2794 2.2794 2.3981 2.3981 2.4328 2.4328 2.4777 2.4777 2.6011 2.6011 2.6155 2.6155 2.7479 2.7479 3.0781 3.0781 5.1637 5.1637 5.9406 5.9406 6.1811 6.1811 7.5703 7.5703 8.1989 8.1989 11.1420 11.1420 11.8734 11.8734 12.4657 12.4657 13.7394 13.7394 k = 0.5000 0.3116 0.6856 ( 3568 PWs) bands (ev): -17.8120 -17.8120 -4.6969 -4.6969 -2.8485 -2.8485 -2.8012 -2.8012 0.7099 0.7099 1.5835 1.5835 2.0810 2.0810 2.1188 2.1188 2.2766 2.2766 2.3962 2.3962 2.4348 2.4348 2.4784 2.4784 2.5982 2.5982 2.6149 2.6149 2.7558 2.7558 3.0307 3.0307 5.1845 5.1845 6.0888 6.0888 6.1706 6.1706 7.5590 7.5590 8.2414 8.2414 11.1204 11.1204 11.8669 11.8669 12.3855 12.3855 13.5514 13.5514 k = 0.5000 0.3116 0.6666 ( 3568 PWs) bands (ev): -17.8128 -17.8128 -4.6956 -4.6956 -2.8451 -2.8451 -2.8046 -2.8046 0.7279 0.7279 1.5586 1.5586 2.0828 2.0828 2.1219 2.1219 2.2738 2.2738 2.3941 2.3941 2.4368 2.4368 2.4796 2.4796 2.5949 2.5949 2.6145 2.6145 2.7631 2.7631 2.9875 2.9875 5.2071 5.2071 6.1570 6.1570 6.2401 6.2401 7.5554 7.5554 8.2869 8.2869 11.1000 11.1000 11.8614 11.8614 12.3023 12.3023 13.3603 13.3603 k = 0.5000 0.3116 0.6475 ( 3566 PWs) bands (ev): -17.8136 -17.8136 -4.6941 -4.6941 -2.8421 -2.8421 -2.8072 -2.8072 0.7451 0.7451 1.5331 1.5331 2.0845 2.0845 2.1245 2.1245 2.2711 2.2711 2.3918 2.3918 2.4388 2.4388 2.4812 2.4812 2.5912 2.5912 2.6143 2.6143 2.7691 2.7691 2.9488 2.9488 5.2315 5.2315 6.1410 6.1410 6.3944 6.3944 7.5598 7.5598 8.3354 8.3354 11.0810 11.0810 11.8568 11.8568 12.2175 12.2175 13.1673 13.1673 k = 0.5000 0.3116 0.6285 ( 3558 PWs) bands (ev): -17.8145 -17.8145 -4.6925 -4.6925 -2.8402 -2.8402 -2.8083 -2.8083 0.7614 0.7614 1.5073 1.5073 2.0860 2.0860 2.1267 2.1267 2.2684 2.2684 2.3894 2.3894 2.4406 2.4406 2.4832 2.4832 2.5872 2.5872 2.6144 2.6144 2.7731 2.7731 2.9153 2.9153 5.2580 5.2580 6.1232 6.1232 6.5512 6.5512 7.5725 7.5725 8.3868 8.3868 11.0638 11.0638 11.8534 11.8534 12.1320 12.1320 12.9732 12.9732 k = 0.5000 0.3116 0.6094 ( 3558 PWs) bands (ev): -17.8154 -17.8154 -4.6908 -4.6908 -2.8398 -2.8398 -2.8073 -2.8073 0.7763 0.7763 1.4814 1.4814 2.0873 2.0873 2.1284 2.1284 2.2655 2.2655 2.3870 2.3870 2.4422 2.4422 2.4857 2.4857 2.5830 2.5830 2.6146 2.6146 2.7736 2.7736 2.8880 2.8880 5.2864 5.2864 6.1044 6.1044 6.7105 6.7105 7.5931 7.5931 8.4411 8.4411 11.0487 11.0487 11.8513 11.8513 12.0468 12.0468 12.7787 12.7787 k = 0.5000 0.3116 0.5904 ( 3554 PWs) bands (ev): -17.8163 -17.8163 -4.6890 -4.6890 -2.8412 -2.8412 -2.8040 -2.8040 0.7897 0.7897 1.4554 1.4554 2.0885 2.0885 2.1297 2.1297 2.2623 2.2623 2.3847 2.3847 2.4436 2.4436 2.4887 2.4887 2.5785 2.5785 2.6150 2.6150 2.7692 2.7692 2.8682 2.8682 5.3168 5.3168 6.0858 6.0858 6.8719 6.8719 7.6214 7.6214 8.4981 8.4981 11.0362 11.0362 11.8505 11.8505 11.9627 11.9627 12.5844 12.5844 k = 0.5000 0.3116 0.5713 ( 3546 PWs) bands (ev): -17.8172 -17.8172 -4.6871 -4.6871 -2.8439 -2.8439 -2.7989 -2.7989 0.8013 0.8013 1.4296 1.4296 2.0894 2.0894 2.1307 2.1307 2.2587 2.2587 2.3825 2.3825 2.4446 2.4446 2.4921 2.4921 2.5740 2.5740 2.6156 2.6156 2.7596 2.7596 2.8560 2.8560 5.3494 5.3494 6.0685 6.0685 7.0352 7.0352 7.6568 7.6568 8.5580 8.5580 11.0265 11.0265 11.8500 11.8500 11.8812 11.8812 12.3911 12.3911 k = 0.5000 0.3116 0.5523 ( 3538 PWs) bands (ev): -17.8182 -17.8182 -4.6851 -4.6851 -2.8473 -2.8473 -2.7924 -2.7924 0.8108 0.8108 1.4041 1.4041 2.0902 2.0902 2.1313 2.1313 2.2546 2.2546 2.3805 2.3805 2.4452 2.4452 2.4959 2.4959 2.5693 2.5693 2.6165 2.6165 2.7461 2.7461 2.8493 2.8493 5.3842 5.3842 6.0537 6.0537 7.2001 7.2001 7.6986 7.6986 8.6205 8.6205 11.0200 11.0200 11.7978 11.7978 11.8544 11.8544 12.1996 12.1996 k = 0.5000 0.3116 0.5332 ( 3538 PWs) bands (ev): -17.8192 -17.8192 -4.6830 -4.6830 -2.8511 -2.8511 -2.7849 -2.7849 0.8181 0.8181 1.3791 1.3791 2.0909 2.0909 2.1317 2.1317 2.2499 2.2499 2.3787 2.3787 2.4453 2.4453 2.4999 2.4999 2.5647 2.5647 2.6176 2.6176 2.7314 2.7314 2.8454 2.8454 5.4211 5.4211 6.0425 6.0425 7.3662 7.3662 7.7463 7.7463 8.6857 8.6857 11.0171 11.0171 11.7201 11.7201 11.8529 11.8529 12.0143 12.0143 k = 0.5000 0.3116 0.5142 ( 3546 PWs) bands (ev): -17.8202 -17.8202 -4.6809 -4.6809 -2.8550 -2.8550 -2.7766 -2.7766 0.8231 0.8231 1.3546 1.3546 2.0913 2.0913 2.1320 2.1320 2.2445 2.2445 2.3771 2.3771 2.4447 2.4447 2.5041 2.5041 2.5604 2.5604 2.6190 2.6190 2.7171 2.7171 2.8422 2.8422 5.4604 5.4604 6.0358 6.0358 7.5332 7.5332 7.7992 7.7992 8.7534 8.7534 11.0181 11.0181 11.6446 11.6446 11.7903 11.7903 11.8943 11.8943 k = 0.5000 0.3116 0.4952 ( 3548 PWs) bands (ev): -17.8212 -17.8212 -4.6786 -4.6786 -2.8589 -2.8589 -2.7675 -2.7675 0.8256 0.8256 1.3309 1.3309 2.0916 2.0916 2.1321 2.1321 2.2385 2.2385 2.3756 2.3756 2.4435 2.4435 2.5083 2.5083 2.5566 2.5566 2.6207 2.6207 2.7040 2.7040 2.8385 2.8385 5.5020 5.5020 6.0344 6.0344 7.7006 7.7006 7.8567 7.8567 8.8236 8.8236 11.0235 11.0235 11.5702 11.5702 11.6186 11.6186 11.8896 11.8896 k = 0.5000 0.3116 0.4761 ( 3548 PWs) bands (ev): -17.8222 -17.8222 -4.6763 -4.6763 -2.8628 -2.8628 -2.7579 -2.7579 0.8256 0.8256 1.3079 1.3079 2.0918 2.0918 2.1323 2.1323 2.2320 2.2320 2.3741 2.3741 2.4415 2.4415 2.5124 2.5124 2.5536 2.5536 2.6226 2.6226 2.6925 2.6925 2.8336 2.8336 5.5460 5.5460 6.0391 6.0391 7.8673 7.8673 7.9189 7.9189 8.8963 8.8963 11.0335 11.0335 11.4287 11.4287 11.5073 11.5073 11.8996 11.8996 k = 0.5000 0.3116 0.4571 ( 3556 PWs) bands (ev): -17.8233 -17.8233 -4.6739 -4.6739 -2.8665 -2.8665 -2.7477 -2.7477 0.8232 0.8232 1.2857 1.2857 2.0917 2.0917 2.1324 2.1324 2.2250 2.2250 2.3724 2.3724 2.4389 2.4389 2.5161 2.5161 2.5514 2.5514 2.6248 2.6248 2.6828 2.6828 2.8273 2.8273 5.5924 5.5924 6.0504 6.0504 7.9802 7.9802 8.0378 8.0378 8.9712 8.9712 11.0487 11.0487 11.2457 11.2457 11.4414 11.4414 11.9138 11.9138 k = 0.5000 0.3116 0.4380 ( 3552 PWs) bands (ev): -17.8243 -17.8243 -4.6715 -4.6715 -2.8701 -2.8701 -2.7369 -2.7369 0.8182 0.8182 1.2644 1.2644 2.0916 2.0916 2.1325 2.1325 2.2178 2.2178 2.3706 2.3706 2.4358 2.4358 2.5194 2.5194 2.5502 2.5502 2.6272 2.6272 2.6750 2.6750 2.8193 2.8193 5.6413 5.6413 6.0687 6.0687 8.0479 8.0479 8.2034 8.2034 9.0485 9.0485 11.0630 11.0630 11.0700 11.0700 11.3806 11.3806 11.9313 11.9313 k = 0.5000 0.3116 0.4190 ( 3556 PWs) bands (ev): -17.8253 -17.8253 -4.6691 -4.6691 -2.8735 -2.8735 -2.7257 -2.7257 0.8109 0.8109 1.2439 1.2439 2.0913 2.0913 2.1326 2.1326 2.2104 2.2104 2.3683 2.3683 2.4322 2.4322 2.5221 2.5221 2.5499 2.5499 2.6293 2.6293 2.6690 2.6690 2.8099 2.8099 5.6928 5.6928 6.0940 6.0940 8.1167 8.1167 8.3681 8.3681 9.1278 9.1278 10.8830 10.8830 11.0961 11.0961 11.3244 11.3244 11.9519 11.9519 k = 0.5000 0.3116 0.3999 ( 3560 PWs) bands (ev): -17.8263 -17.8263 -4.6667 -4.6667 -2.8767 -2.8767 -2.7141 -2.7141 0.8012 0.8012 1.2244 1.2244 2.0909 2.0909 2.1327 2.1327 2.2030 2.2030 2.3655 2.3655 2.4285 2.4285 2.5241 2.5241 2.5505 2.5505 2.6309 2.6309 2.6653 2.6653 2.7991 2.7991 5.7468 5.7468 6.1265 6.1265 8.1866 8.1866 8.5309 8.5309 9.2092 9.2092 10.7047 10.7047 11.1286 11.1286 11.2732 11.2732 11.9754 11.9754 k = 0.5000 0.3116 0.3809 ( 3564 PWs) bands (ev): -17.8273 -17.8273 -4.6642 -4.6642 -2.8796 -2.8796 -2.7021 -2.7021 0.7894 0.7894 1.2057 1.2057 2.0904 2.0904 2.1327 2.1327 2.1958 2.1958 2.3621 2.3621 2.4248 2.4248 2.5255 2.5255 2.5517 2.5517 2.6315 2.6315 2.6640 2.6640 2.7871 2.7871 5.8035 5.8035 6.1661 6.1661 8.2569 8.2569 8.6907 8.6907 9.2925 9.2925 10.5288 10.5288 11.1642 11.1642 11.2303 11.2303 12.0020 12.0020 k = 0.5000 0.3116 0.3618 ( 3562 PWs) bands (ev): -17.8283 -17.8283 -4.6618 -4.6618 -2.8823 -2.8823 -2.6898 -2.6898 0.7757 0.7757 1.1879 1.1879 2.0898 2.0898 2.1325 2.1325 2.1890 2.1890 2.3581 2.3581 2.4213 2.4213 2.5264 2.5264 2.5531 2.5531 2.6310 2.6310 2.6651 2.6651 2.7745 2.7745 5.8628 5.8628 6.2125 6.2125 8.3269 8.3269 8.8468 8.8468 9.3775 9.3775 10.3553 10.3553 11.1672 11.1672 11.2315 11.2315 12.0316 12.0316 k = 0.5000 0.3116 0.3428 ( 3562 PWs) bands (ev): -17.8292 -17.8292 -4.6595 -4.6595 -2.8848 -2.8848 -2.6773 -2.6773 0.7601 0.7601 1.1711 1.1711 2.0891 2.0891 2.1321 2.1321 2.1827 2.1827 2.3534 2.3534 2.4182 2.4182 2.5269 2.5269 2.5547 2.5547 2.6297 2.6297 2.6678 2.6678 2.7614 2.7614 5.9249 5.9249 6.2652 6.2652 8.3958 8.3958 8.9985 8.9985 9.4641 9.4641 10.1844 10.1844 11.1325 11.1325 11.2819 11.2819 12.0643 12.0643 k = 0.5000 0.3116 0.3238 ( 3562 PWs) bands (ev): -17.8302 -17.8302 -4.6571 -4.6571 -2.8870 -2.8870 -2.6645 -2.6645 0.7431 0.7431 1.1551 1.1551 2.0884 2.0884 2.1313 2.1313 2.1771 2.1771 2.3481 2.3481 2.4154 2.4154 2.5269 2.5269 2.5562 2.5562 2.6281 2.6281 2.6714 2.6714 2.7486 2.7486 5.9897 5.9897 6.3240 6.3240 8.4628 8.4628 9.1450 9.1450 9.5521 9.5521 10.0161 10.0161 11.0962 11.0962 11.3446 11.3446 12.0999 12.0999 k = 0.5000 0.3116 0.3047 ( 3562 PWs) bands (ev): -17.8311 -17.8311 -4.6549 -4.6549 -2.8890 -2.8890 -2.6517 -2.6517 0.7246 0.7246 1.1400 1.1400 2.0876 2.0876 2.1298 2.1298 2.1725 2.1725 2.3422 2.3422 2.4129 2.4129 2.5266 2.5266 2.5575 2.5575 2.6266 2.6266 2.6750 2.6750 2.7366 2.7366 6.0573 6.0573 6.3882 6.3882 8.5270 8.5270 9.2855 9.2855 9.6410 9.6410 9.8508 9.8508 11.0609 11.0609 11.4151 11.4151 12.1382 12.1382 k = 0.5000 0.3116 0.2857 ( 3558 PWs) bands (ev): -17.8320 -17.8320 -4.6527 -4.6527 -2.8908 -2.8908 -2.6389 -2.6389 0.7052 0.7052 1.1259 1.1259 2.0867 2.0867 2.1277 2.1277 2.1691 2.1691 2.3359 2.3359 2.4108 2.4108 2.5259 2.5259 2.5586 2.5586 2.6252 2.6252 2.6774 2.6774 2.7266 2.7266 6.1278 6.1278 6.4572 6.4572 8.5878 8.5878 9.4195 9.4195 9.6848 9.6848 9.7344 9.7344 11.0255 11.0255 11.4913 11.4913 12.1778 12.1778 k = 0.5000 0.3116 0.2666 ( 3558 PWs) bands (ev): -17.8328 -17.8328 -4.6506 -4.6506 -2.8923 -2.8923 -2.6261 -2.6261 0.6849 0.6849 1.1127 1.1127 2.0858 2.0858 2.1248 2.1248 2.1667 2.1667 2.3292 2.3292 2.4088 2.4088 2.5249 2.5249 2.5594 2.5594 2.6242 2.6242 2.6770 2.6770 2.7202 2.7202 6.2011 6.2011 6.5303 6.5303 8.6443 8.6443 9.5222 9.5222 9.5515 9.5515 9.8231 9.8231 10.9882 10.9882 11.5695 11.5695 12.2063 12.2063 k = 0.5000 0.3116 0.2476 ( 3558 PWs) bands (ev): -17.8336 -17.8336 -4.6486 -4.6486 -2.8937 -2.8937 -2.6135 -2.6135 0.6641 0.6641 1.1004 1.1004 2.0850 2.0850 2.1214 2.1214 2.1654 2.1654 2.3224 2.3224 2.4070 2.4070 2.5236 2.5236 2.5601 2.5601 2.6235 2.6235 2.6730 2.6730 2.7183 2.7183 6.2774 6.2774 6.6069 6.6069 8.6959 8.6959 9.3689 9.3689 9.6681 9.6681 9.9140 9.9140 10.9468 10.9468 11.6428 11.6428 12.1687 12.1687 k = 0.5000 0.3116 0.2285 ( 3548 PWs) bands (ev): -17.8343 -17.8343 -4.6467 -4.6467 -2.8948 -2.8948 -2.6011 -2.6011 0.6432 0.6432 1.0890 1.0890 2.0841 2.0841 2.1176 2.1176 2.1649 2.1649 2.3155 2.3155 2.4053 2.4053 2.5220 2.5220 2.5606 2.5606 2.6230 2.6230 2.6664 2.6664 2.7200 2.7200 6.3565 6.3565 6.6861 6.6861 8.7418 8.7418 9.2148 9.2148 9.7817 9.7817 10.0050 10.0050 10.8993 10.8993 11.6988 11.6988 12.1220 12.1220 k = 0.5000 0.3116 0.2095 ( 3540 PWs) bands (ev): -17.8350 -17.8350 -4.6449 -4.6449 -2.8958 -2.8958 -2.5892 -2.5892 0.6223 0.6223 1.0786 1.0786 2.0833 2.0833 2.1137 2.1137 2.1650 2.1650 2.3085 2.3085 2.4037 2.4037 2.5202 2.5202 2.5609 2.5609 2.6227 2.6227 2.6588 2.6588 2.7236 2.7236 6.4385 6.4385 6.7669 6.7669 8.7817 8.7817 9.0635 9.0635 9.8890 9.8890 10.0953 10.0953 10.8448 10.8448 11.7223 11.7223 12.0970 12.0970 k = 0.5000 0.3116 0.1904 ( 3538 PWs) bands (ev): -17.8357 -17.8357 -4.6433 -4.6433 -2.8965 -2.8965 -2.5777 -2.5777 0.6019 0.6019 1.0692 1.0692 2.0826 2.0826 2.1097 2.1097 2.1655 2.1655 2.3017 2.3017 2.4020 2.4020 2.5183 2.5183 2.5611 2.5611 2.6225 2.6225 2.6515 2.6515 2.7278 2.7278 6.5233 6.5233 6.8486 6.8486 8.8151 8.8151 8.9155 8.9155 9.9907 9.9907 10.1844 10.1844 10.7834 10.7834 11.7054 11.7054 12.0968 12.0968 k = 0.5000 0.3116 0.1714 ( 3534 PWs) bands (ev): -17.8363 -17.8363 -4.6418 -4.6418 -2.8972 -2.8972 -2.5669 -2.5669 0.5822 0.5822 1.0607 1.0607 2.0819 2.0819 2.1058 2.1058 2.1663 2.1663 2.2952 2.2952 2.4004 2.4004 2.5162 2.5162 2.5613 2.5613 2.6222 2.6222 2.6450 2.6450 2.7323 2.7323 6.6110 6.6110 6.9299 6.9299 8.7689 8.7689 8.8438 8.8438 10.0873 10.0873 10.2714 10.2714 10.7168 10.7168 11.6559 11.6559 12.1209 12.1209 k = 0.5000 0.3116 0.1524 ( 3534 PWs) bands (ev): -17.8368 -17.8368 -4.6404 -4.6404 -2.8977 -2.8977 -2.5568 -2.5568 0.5636 0.5636 1.0531 1.0531 2.0813 2.0813 2.1022 2.1022 2.1673 2.1673 2.2889 2.2889 2.3988 2.3988 2.5143 2.5143 2.5614 2.5614 2.6216 2.6216 2.6398 2.6398 2.7367 2.7367 6.7013 6.7013 7.0096 7.0096 8.6275 8.6275 8.8643 8.8643 10.1795 10.1795 10.3555 10.3555 10.6475 10.6475 11.5868 11.5868 12.1674 12.1674 k = 0.5000 0.3116 0.1333 ( 3532 PWs) bands (ev): -17.8373 -17.8373 -4.6392 -4.6392 -2.8981 -2.8981 -2.5476 -2.5476 0.5463 0.5463 1.0464 1.0464 2.0809 2.0809 2.0988 2.0988 2.1683 2.1683 2.2831 2.2831 2.3973 2.3973 2.5125 2.5125 2.5614 2.5614 2.6204 2.6204 2.6360 2.6360 2.7407 2.7407 6.7942 6.7942 7.0865 7.0865 8.4890 8.4890 8.8794 8.8794 10.2681 10.2681 10.4356 10.4356 10.5784 10.5784 11.5076 11.5076 12.2341 12.2341 k = 0.5000 0.3116 0.1143 ( 3532 PWs) bands (ev): -17.8377 -17.8377 -4.6382 -4.6382 -2.8984 -2.8984 -2.5393 -2.5393 0.5307 0.5307 1.0407 1.0407 2.0805 2.0805 2.0957 2.0957 2.1694 2.1694 2.2778 2.2778 2.3958 2.3958 2.5107 2.5107 2.5615 2.5615 2.6185 2.6185 2.6338 2.6338 2.7444 2.7444 6.8893 6.8893 7.1590 7.1590 8.3541 8.3541 8.8891 8.8891 10.3535 10.3535 10.5095 10.5095 10.5133 10.5133 11.4239 11.4239 12.3183 12.3183 k = 0.5000 0.3116 0.0952 ( 3532 PWs) bands (ev): -17.8381 -17.8381 -4.6373 -4.6373 -2.8986 -2.8986 -2.5321 -2.5321 0.5170 0.5170 1.0359 1.0359 2.0804 2.0804 2.0929 2.0929 2.1705 2.1705 2.2731 2.2731 2.3944 2.3944 2.5093 2.5093 2.5615 2.5615 2.6163 2.6163 2.6327 2.6327 2.7476 2.7476 6.9862 6.9862 7.2254 7.2254 8.2233 8.2233 8.8941 8.8941 10.4328 10.4328 10.4560 10.4560 10.5781 10.5781 11.3389 11.3389 12.4176 12.4176 k = 0.5000 0.3116 0.0762 ( 3524 PWs) bands (ev): -17.8384 -17.8384 -4.6366 -4.6366 -2.8988 -2.8988 -2.5261 -2.5261 0.5055 0.5055 1.0319 1.0319 2.0804 2.0804 2.0905 2.0905 2.1715 2.1715 2.2691 2.2691 2.3933 2.3933 2.5080 2.5080 2.5615 2.5615 2.6141 2.6141 2.6322 2.6322 2.7503 2.7503 7.0840 7.0840 7.2840 7.2840 8.0974 8.0974 8.8957 8.8957 10.3986 10.3986 10.5183 10.5183 10.6374 10.6374 11.2546 11.2546 12.5292 12.5292 k = 0.5000 0.3116 0.0571 ( 3522 PWs) bands (ev): -17.8386 -17.8386 -4.6360 -4.6360 -2.8989 -2.8989 -2.5213 -2.5213 0.4963 0.4963 1.0289 1.0289 2.0806 2.0806 2.0884 2.0884 2.1723 2.1723 2.2659 2.2659 2.3923 2.3923 2.5071 2.5071 2.5615 2.5615 2.6123 2.6123 2.6321 2.6321 2.7524 2.7524 7.1805 7.1805 7.3334 7.3334 7.9779 7.9779 8.8949 8.8949 10.3563 10.3563 10.5952 10.5952 10.6864 10.6864 11.1731 11.1731 12.6503 12.6503 k = 0.5000 0.3116 0.0381 ( 3532 PWs) bands (ev): -17.8388 -17.8388 -4.6356 -4.6356 -2.8990 -2.8990 -2.5178 -2.5178 0.4896 0.4896 1.0267 1.0267 2.0809 2.0809 2.0866 2.0866 2.1729 2.1729 2.2636 2.2636 2.3916 2.3916 2.5064 2.5064 2.5614 2.5614 2.6109 2.6109 2.6321 2.6321 2.7539 2.7539 7.2703 7.2703 7.3732 7.3732 7.8688 7.8688 8.8930 8.8930 10.3250 10.3250 10.6661 10.6661 10.7236 10.7236 11.0978 11.0978 12.7763 12.7763 k = 0.5000 0.3116 0.0190 ( 3536 PWs) bands (ev): -17.8389 -17.8389 -4.6353 -4.6353 -2.8990 -2.8990 -2.5157 -2.5157 0.4855 0.4855 1.0254 1.0254 2.0813 2.0813 2.0854 2.0854 2.1733 2.1733 2.2621 2.2621 2.3911 2.3911 2.5059 2.5059 2.5614 2.5614 2.6101 2.6101 2.6321 2.6321 2.7548 2.7548 7.3374 7.3374 7.4071 7.4071 7.7809 7.7809 8.8914 8.8914 10.3058 10.3058 10.7214 10.7214 10.7497 10.7497 11.0367 11.0367 12.8842 12.8842 k = 0.5000 0.3116 0.0000 ( 3544 PWs) bands (ev): -17.8389 -17.8389 -4.6352 -4.6352 -2.8990 -2.8990 -2.5150 -2.5150 0.4842 0.4842 1.0249 1.0249 2.0815 2.0815 2.0849 2.0849 2.1735 2.1735 2.2616 2.2616 2.3910 2.3910 2.5057 2.5057 2.5614 2.5614 2.6098 2.6098 2.6321 2.6321 2.7551 2.7551 7.3601 7.3601 7.4269 7.4269 7.7429 7.7429 8.8907 8.8907 10.2994 10.2994 10.7405 10.7405 10.7638 10.7638 11.0104 11.0104 12.8937 12.8937 k = 0.0000 0.0000 0.9454 ( 3572 PWs) bands (ev): -17.8065 -17.8065 -4.7053 -4.7053 -2.8735 -2.8735 -2.7647 -2.7647 0.5418 0.5418 1.7819 1.7819 2.0568 2.0568 2.0789 2.0789 2.3091 2.3091 2.3993 2.3993 2.4195 2.4195 2.4824 2.4824 2.6101 2.6101 2.6328 2.6328 2.6802 2.6802 3.7436 3.7436 4.6519 4.6519 5.0433 5.0433 6.1717 6.1717 7.8712 7.8712 7.9361 7.9361 11.3397 11.3397 11.9437 11.9437 12.8329 12.8329 14.4382 14.4382 k = 0.0156 0.0097 0.9454 ( 3566 PWs) bands (ev): -17.8065 -17.8065 -4.7053 -4.7053 -2.8735 -2.8735 -2.7648 -2.7648 0.5418 0.5418 1.7819 1.7819 2.0569 2.0569 2.0789 2.0789 2.3093 2.3093 2.3993 2.3993 2.4196 2.4196 2.4823 2.4823 2.6102 2.6102 2.6328 2.6328 2.6807 2.6807 3.7413 3.7413 4.6528 4.6528 5.0422 5.0422 6.1753 6.1753 7.8706 7.8706 7.9366 7.9366 11.3221 11.3221 11.9481 11.9481 12.8547 12.8547 14.4387 14.4387 k = 0.0312 0.0195 0.9454 ( 3580 PWs) bands (ev): -17.8065 -17.8065 -4.7053 -4.7053 -2.8734 -2.8734 -2.7649 -2.7649 0.5421 0.5421 1.7819 1.7819 2.0570 2.0570 2.0788 2.0788 2.3099 2.3099 2.3994 2.3994 2.4199 2.4199 2.4819 2.4819 2.6103 2.6103 2.6326 2.6326 2.6822 2.6822 3.7343 3.7343 4.6552 4.6552 5.0389 5.0389 6.1861 6.1861 7.8689 7.8689 7.9380 7.9380 11.2723 11.2723 11.9615 11.9615 12.9170 12.9170 14.4403 14.4403 k = 0.0469 0.0292 0.9454 ( 3576 PWs) bands (ev): -17.8065 -17.8065 -4.7053 -4.7053 -2.8733 -2.8733 -2.7651 -2.7651 0.5424 0.5424 1.7817 1.7817 2.0574 2.0574 2.0786 2.0786 2.3111 2.3111 2.3995 2.3995 2.4205 2.4205 2.4813 2.4813 2.6106 2.6106 2.6322 2.6322 2.6848 2.6848 3.7231 3.7231 4.6591 4.6591 5.0336 5.0336 6.2036 6.2036 7.8664 7.8664 7.9400 7.9400 11.1975 11.1975 11.9842 11.9842 13.0120 13.0120 14.4428 14.4428 k = 0.0625 0.0390 0.9454 ( 3560 PWs) bands (ev): -17.8065 -17.8065 -4.7053 -4.7053 -2.8731 -2.8731 -2.7653 -2.7653 0.5429 0.5429 1.7816 1.7816 2.0579 2.0579 2.0784 2.0784 2.3126 2.3126 2.3997 2.3997 2.4213 2.4213 2.4804 2.4804 2.6109 2.6109 2.6318 2.6318 2.6883 2.6883 3.7080 3.7080 4.6647 4.6647 5.0262 5.0262 6.2271 6.2271 7.8631 7.8631 7.9425 7.9425 11.1061 11.1061 12.0163 12.0163 13.1314 13.1314 14.4458 14.4458 k = 0.0781 0.0487 0.9454 ( 3556 PWs) bands (ev): -17.8065 -17.8065 -4.7053 -4.7053 -2.8729 -2.8729 -2.7657 -2.7657 0.5436 0.5436 1.7814 1.7814 2.0584 2.0584 2.0781 2.0781 2.3144 2.3144 2.3999 2.3999 2.4223 2.4223 2.4794 2.4794 2.6114 2.6114 2.6313 2.6313 2.6927 2.6927 3.6897 3.6897 4.6717 4.6717 5.0170 5.0170 6.2558 6.2558 7.8595 7.8595 7.9453 7.9453 11.0051 11.0051 12.0577 12.0577 13.2676 13.2676 14.4480 14.4480 k = 0.0938 0.0584 0.9454 ( 3560 PWs) bands (ev): -17.8065 -17.8065 -4.7053 -4.7053 -2.8726 -2.8726 -2.7660 -2.7660 0.5443 0.5443 1.7812 1.7812 2.0591 2.0591 2.0778 2.0778 2.3165 2.3165 2.4000 2.4000 2.4235 2.4235 2.4781 2.4781 2.6119 2.6119 2.6306 2.6306 2.6980 2.6980 3.6689 3.6689 4.6803 4.6803 5.0060 5.0060 6.2886 6.2886 7.8557 7.8557 7.9482 7.9482 10.9003 10.9003 12.1083 12.1083 13.4151 13.4151 14.4381 14.4381 k = 0.1094 0.0682 0.9454 ( 3560 PWs) bands (ev): -17.8065 -17.8065 -4.7053 -4.7053 -2.8723 -2.8723 -2.7664 -2.7664 0.5450 0.5450 1.7809 1.7809 2.0598 2.0598 2.0774 2.0774 2.3186 2.3186 2.4003 2.4003 2.4249 2.4249 2.4765 2.4765 2.6125 2.6125 2.6298 2.6298 2.7039 2.7039 3.6464 3.6464 4.6902 4.6902 4.9935 4.9935 6.3243 6.3243 7.8519 7.8519 7.9511 7.9511 10.7956 10.7956 12.1677 12.1677 13.5692 13.5692 14.3451 14.3451 k = 0.1250 0.0779 0.9454 ( 3564 PWs) bands (ev): -17.8065 -17.8065 -4.7053 -4.7053 -2.8721 -2.8721 -2.7669 -2.7669 0.5458 0.5458 1.7807 1.7807 2.0606 2.0606 2.0770 2.0770 2.3209 2.3209 2.4005 2.4005 2.4266 2.4266 2.4748 2.4748 2.6132 2.6132 2.6289 2.6289 2.7104 2.7104 3.6230 3.6230 4.7013 4.7013 4.9795 4.9795 6.3617 6.3617 7.8482 7.8482 7.9538 7.9538 10.6945 10.6945 12.2357 12.2357 13.7261 13.7261 14.2005 14.2005 k = 0.1406 0.0876 0.9454 ( 3558 PWs) bands (ev): -17.8065 -17.8065 -4.7053 -4.7053 -2.8718 -2.8718 -2.7673 -2.7673 0.5466 0.5466 1.7804 1.7804 2.0614 2.0614 2.0765 2.0765 2.3231 2.3231 2.4007 2.4007 2.4285 2.4285 2.4729 2.4729 2.6139 2.6139 2.6280 2.6280 2.7171 2.7171 3.5995 3.5995 4.7137 4.7137 4.9644 4.9644 6.3993 6.3993 7.8447 7.8447 7.9563 7.9563 10.5993 10.5993 12.3120 12.3120 13.8798 13.8798 14.0523 14.0523 k = 0.1562 0.0974 0.9454 ( 3562 PWs) bands (ev): -17.8065 -17.8065 -4.7053 -4.7053 -2.8715 -2.8715 -2.7677 -2.7677 0.5474 0.5474 1.7802 1.7802 2.0622 2.0622 2.0760 2.0760 2.3252 2.3252 2.4009 2.4009 2.4305 2.4305 2.4709 2.4709 2.6147 2.6147 2.6271 2.6271 2.7240 2.7240 3.5770 3.5770 4.7272 4.7272 4.9484 4.9484 6.4357 6.4357 7.8416 7.8416 7.9585 7.9585 10.5122 10.5122 12.3962 12.3962 13.8909 13.8909 14.0415 14.0415 k = 0.1719 0.1071 0.9454 ( 3552 PWs) bands (ev): -17.8065 -17.8065 -4.7053 -4.7053 -2.8712 -2.8712 -2.7681 -2.7681 0.5481 0.5481 1.7801 1.7801 2.0630 2.0630 2.0755 2.0755 2.3270 2.3270 2.4012 2.4012 2.4327 2.4327 2.4688 2.4688 2.6156 2.6156 2.6261 2.6261 2.7306 2.7306 3.5561 3.5561 4.7416 4.7416 4.9317 4.9317 6.4695 6.4695 7.8389 7.8389 7.9605 7.9605 10.4351 10.4351 12.4880 12.4880 13.7448 13.7448 14.1780 14.1780 k = 0.1875 0.1169 0.9454 ( 3544 PWs) bands (ev): -17.8065 -17.8065 -4.7053 -4.7053 -2.8710 -2.8710 -2.7684 -2.7684 0.5487 0.5487 1.7799 1.7799 2.0638 2.0638 2.0750 2.0750 2.3287 2.3287 2.4014 2.4014 2.4349 2.4349 2.4667 2.4667 2.6166 2.6166 2.6250 2.6250 2.7367 2.7367 3.5377 3.5377 4.7566 4.7566 4.9146 4.9146 6.4994 6.4994 7.8367 7.8367 7.9621 7.9621 10.3695 10.3695 12.5871 12.5871 13.5984 13.5984 14.2951 14.2951 k = 0.2031 0.1266 0.9454 ( 3546 PWs) bands (ev): -17.8065 -17.8065 -4.7053 -4.7053 -2.8708 -2.8708 -2.7687 -2.7687 0.5492 0.5492 1.7797 1.7797 2.0644 2.0644 2.0745 2.0745 2.3300 2.3300 2.4015 2.4015 2.4370 2.4370 2.4646 2.4646 2.6175 2.6175 2.6240 2.6240 2.7419 2.7419 3.5225 3.5225 4.7718 4.7718 4.8976 4.8976 6.5242 6.5242 7.8349 7.8349 7.9634 7.9634 10.3170 10.3170 12.6931 12.6931 13.4551 13.4551 14.3767 14.3767 k = 0.2188 0.1363 0.9454 ( 3538 PWs) bands (ev): -17.8065 -17.8065 -4.7053 -4.7053 -2.8707 -2.8707 -2.7689 -2.7689 0.5496 0.5496 1.7796 1.7796 2.0650 2.0650 2.0742 2.0742 2.3310 2.3310 2.4016 2.4016 2.4388 2.4388 2.4629 2.4629 2.6185 2.6185 2.6229 2.6229 2.7459 2.7459 3.5111 3.5111 4.7866 4.7866 4.8817 4.8817 6.5427 6.5427 7.8336 7.8336 7.9643 7.9643 10.2785 10.2785 12.8056 12.8056 13.3157 13.3157 14.4207 14.4207 k = 0.2344 0.1461 0.9454 ( 3542 PWs) bands (ev): -17.8065 -17.8065 -4.7053 -4.7053 -2.8706 -2.8706 -2.7690 -2.7690 0.5498 0.5498 1.7795 1.7795 2.0653 2.0653 2.0739 2.0739 2.3316 2.3316 2.4017 2.4017 2.4401 2.4401 2.4616 2.4616 2.6195 2.6195 2.6218 2.6218 2.7484 2.7484 3.5041 3.5041 4.7988 4.7988 4.8686 4.8686 6.5541 6.5541 7.8329 7.8329 7.9648 7.9648 10.2551 10.2551 12.9237 12.9237 13.1814 13.1814 14.4404 14.4404 k = 0.2500 0.1558 0.9454 ( 3540 PWs) bands (ev): -17.8065 -17.8065 -4.7053 -4.7053 -2.8706 -2.8706 -2.7690 -2.7690 0.5499 0.5499 1.7795 1.7795 2.0654 2.0654 2.0739 2.0739 2.3318 2.3318 2.4017 2.4017 2.4406 2.4406 2.4612 2.4612 2.6204 2.6204 2.6209 2.6209 2.7493 2.7493 3.5017 3.5017 4.8042 4.8042 4.8630 4.8630 6.5580 6.5580 7.8326 7.8326 7.9650 7.9650 10.2472 10.2472 13.0298 13.0298 13.0699 13.0699 14.4460 14.4460 Writing output data file BaxZnSix2.save init_run : 0.36s CPU 0.52s WALL ( 1 calls) electrons : 187.19s CPU 189.49s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 187.19s CPU 189.48s 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 : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.10s CPU 0.11s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.05s WALL ( 329 calls) cegterg : 170.84s CPU 172.65s WALL ( 424 calls) Called by sum_band: Called by *egterg: h_psi : 113.90s CPU 115.33s WALL ( 7121 calls) s_psi : 6.78s CPU 6.77s WALL ( 7121 calls) g_psi : 0.22s CPU 0.19s WALL ( 6368 calls) cdiaghg : 51.32s CPU 51.50s WALL ( 6697 calls) cegterg:over : 4.78s CPU 4.98s WALL ( 6368 calls) cegterg:upda : 3.99s CPU 4.17s WALL ( 6368 calls) cegterg:last : 1.97s CPU 2.01s WALL ( 1095 calls) cdiaghg:chol : 2.81s CPU 2.90s WALL ( 6697 calls) cdiaghg:inve : 2.07s CPU 1.98s WALL ( 6697 calls) cdiaghg:para : 3.08s CPU 3.15s WALL ( 13394 calls) Called by h_psi: h_psi:vloc : 100.10s CPU 101.49s WALL ( 7121 calls) h_psi:vnl : 13.66s CPU 13.65s WALL ( 7121 calls) add_vuspsi : 7.36s CPU 7.33s WALL ( 7121 calls) General routines calbec : 6.29s CPU 6.29s WALL ( 7121 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 93.84s CPU 95.38s WALL ( 743708 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.16s CPU 0.19s WALL ( 658 calls) Parallel routines fft_scatter : 28.52s CPU 29.03s WALL ( 743731 calls) PWSCF : 3m23.15s CPU 3m40.05s WALL This run was terminated on: 14: 9:34 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=