Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:47:40 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: ./CdBr2.save/ file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 125 39 11 4298 740 118 Max 126 40 12 4301 760 120 Sum 4535 1413 413 154793 27041 4277 bravais-lattice index = 14 lattice parameter (alat) = 12.5252 a.u. unit-cell volume = 567.4719 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 639.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.525150 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.822419 celldm(5)= 0.822419 celldm(6)= 0.822419 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.822419 0.568882 0.000000 ) a(3) = ( 0.822419 0.256724 0.507661 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.445677 -0.888938 ) b(2) = ( 0.000000 1.757834 -0.888938 ) b(3) = ( 0.000000 0.000000 1.969820 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 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 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Br 7.00 79.90400 Br( 1.00) 2 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 313 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031949 k( 2) = ( 0.0106383 -0.0153795 -0.0094568), wk = 0.0031949 k( 3) = ( 0.0212766 -0.0307591 -0.0189136), wk = 0.0031949 k( 4) = ( 0.0319149 -0.0461386 -0.0283704), wk = 0.0031949 k( 5) = ( 0.0425532 -0.0615181 -0.0378272), wk = 0.0031949 k( 6) = ( 0.0531915 -0.0768977 -0.0472839), wk = 0.0031949 k( 7) = ( 0.0638298 -0.0922772 -0.0567407), wk = 0.0031949 k( 8) = ( 0.0744681 -0.1076568 -0.0661975), wk = 0.0031949 k( 9) = ( 0.0851064 -0.1230363 -0.0756543), wk = 0.0031949 k( 10) = ( 0.0957447 -0.1384158 -0.0851111), wk = 0.0031949 k( 11) = ( 0.1063830 -0.1537954 -0.0945679), wk = 0.0031949 k( 12) = ( 0.1170213 -0.1691749 -0.1040247), wk = 0.0031949 k( 13) = ( 0.1276596 -0.1845544 -0.1134815), wk = 0.0031949 k( 14) = ( 0.1382979 -0.1999340 -0.1229383), wk = 0.0031949 k( 15) = ( 0.1489362 -0.2153135 -0.1323950), wk = 0.0031949 k( 16) = ( 0.1595745 -0.2306931 -0.1418518), wk = 0.0031949 k( 17) = ( 0.1702128 -0.2460726 -0.1513086), wk = 0.0031949 k( 18) = ( 0.1808511 -0.2614521 -0.1607654), wk = 0.0031949 k( 19) = ( 0.1914894 -0.2768317 -0.1702222), wk = 0.0031949 k( 20) = ( 0.2021277 -0.2922112 -0.1796790), wk = 0.0031949 k( 21) = ( 0.2127660 -0.3075908 -0.1891358), wk = 0.0031949 k( 22) = ( 0.2234043 -0.3229703 -0.1985926), wk = 0.0031949 k( 23) = ( 0.2340425 -0.3383498 -0.2080494), wk = 0.0031949 k( 24) = ( 0.2446809 -0.3537294 -0.2175061), wk = 0.0031949 k( 25) = ( 0.2553191 -0.3691089 -0.2269629), wk = 0.0031949 k( 26) = ( 0.2659574 -0.3844884 -0.2364197), wk = 0.0031949 k( 27) = ( 0.2765957 -0.3998680 -0.2458765), wk = 0.0031949 k( 28) = ( 0.2872340 -0.4152475 -0.2553333), wk = 0.0031949 k( 29) = ( 0.2978723 -0.4306270 -0.2647901), wk = 0.0031949 k( 30) = ( 0.3085106 -0.4460066 -0.2742469), wk = 0.0031949 k( 31) = ( 0.3191489 -0.4613861 -0.2837037), wk = 0.0031949 k( 32) = ( 0.3297872 -0.4767657 -0.2931605), wk = 0.0031949 k( 33) = ( 0.3404255 -0.4921452 -0.3026172), wk = 0.0031949 k( 34) = ( 0.3510638 -0.5075247 -0.3120740), wk = 0.0031949 k( 35) = ( 0.3617021 -0.5229043 -0.3215308), wk = 0.0031949 k( 36) = ( 0.3723404 -0.5382838 -0.3309876), wk = 0.0031949 k( 37) = ( 0.3829787 -0.5536633 -0.3404444), wk = 0.0031949 k( 38) = ( 0.3936170 -0.5690429 -0.3499012), wk = 0.0031949 k( 39) = ( 0.4042553 -0.5844224 -0.3593580), wk = 0.0031949 k( 40) = ( 0.4148936 -0.5998020 -0.3688148), wk = 0.0031949 k( 41) = ( 0.4255319 -0.6151815 -0.3782716), wk = 0.0031949 k( 42) = ( 0.4361702 -0.6305610 -0.3877283), wk = 0.0031949 k( 43) = ( 0.4468085 -0.6459406 -0.3971851), wk = 0.0031949 k( 44) = ( 0.4574468 -0.6613201 -0.4066419), wk = 0.0031949 k( 45) = ( 0.4680851 -0.6766997 -0.4160987), wk = 0.0031949 k( 46) = ( 0.4787234 -0.6920792 -0.4255555), wk = 0.0031949 k( 47) = ( 0.4893617 -0.7074587 -0.4350123), wk = 0.0031949 k( 48) = ( 0.5000000 -0.7228383 -0.4444691), wk = 0.0031949 k( 49) = ( 0.5000000 -0.7228383 -0.4444691), wk = 0.0031949 k( 50) = ( 0.5000000 -0.7121184 -0.4619027), wk = 0.0031949 k( 51) = ( 0.5000000 -0.7013986 -0.4793362), wk = 0.0031949 k( 52) = ( 0.5000000 -0.6906788 -0.4967698), wk = 0.0031949 k( 53) = ( 0.5000000 -0.6799590 -0.5142034), wk = 0.0031949 k( 54) = ( 0.5000000 -0.6692392 -0.5316370), wk = 0.0031949 k( 55) = ( 0.5000000 -0.6585194 -0.5490706), wk = 0.0031949 k( 56) = ( 0.5000000 -0.6477996 -0.5665042), wk = 0.0031949 k( 57) = ( 0.5000000 -0.6370798 -0.5839377), wk = 0.0031949 k( 58) = ( 0.5000000 -0.6263600 -0.6013713), wk = 0.0031949 k( 59) = ( 0.5000000 -0.6156402 -0.6188049), wk = 0.0031949 k( 60) = ( 0.5000000 -0.6049204 -0.6362385), wk = 0.0031949 k( 61) = ( 0.5000000 -0.5942006 -0.6536720), wk = 0.0031949 k( 62) = ( 0.5000000 -0.5834807 -0.6711056), wk = 0.0031949 k( 63) = ( 0.5000000 -0.5727609 -0.6885392), wk = 0.0031949 k( 64) = ( 0.5000000 -0.5620411 -0.7059728), wk = 0.0031949 k( 65) = ( 0.5000000 -0.5513213 -0.7234064), wk = 0.0031949 k( 66) = ( 0.5000000 -0.5406015 -0.7408400), wk = 0.0031949 k( 67) = ( 0.5000000 -0.5298817 -0.7582736), wk = 0.0031949 k( 68) = ( 0.5000000 -0.5191619 -0.7757071), wk = 0.0031949 k( 69) = ( 0.5000000 -0.5084421 -0.7931407), wk = 0.0031949 k( 70) = ( 0.5000000 -0.4977223 -0.8105743), wk = 0.0031949 k( 71) = ( 0.5000000 -0.4870025 -0.8280079), wk = 0.0031949 k( 72) = ( 0.5000000 -0.4762827 -0.8454414), wk = 0.0031949 k( 73) = ( 0.5000000 -0.4655628 -0.8628750), wk = 0.0031949 k( 74) = ( 0.5000000 -0.4548430 -0.8803086), wk = 0.0031949 k( 75) = ( 0.5000000 -0.4441232 -0.8977422), wk = 0.0031949 k( 76) = ( 0.5000000 -0.4334034 -0.9151758), wk = 0.0031949 k( 77) = ( 0.5000000 -0.4226836 -0.9326094), wk = 0.0031949 k( 78) = ( 0.5000000 -0.4119638 -0.9500429), wk = 0.0031949 k( 79) = ( 0.5000000 -0.4012440 -0.9674765), wk = 0.0031949 k( 80) = ( 0.5000000 -0.3905242 -0.9849101), wk = 0.0031949 k( 81) = ( 0.8109525 -0.2934580 -0.7929662), wk = 0.0031949 k( 82) = ( 0.8047335 -0.2844673 -0.7751875), wk = 0.0031949 k( 83) = ( 0.7985144 -0.2754765 -0.7574087), wk = 0.0031949 k( 84) = ( 0.7922954 -0.2664858 -0.7396299), wk = 0.0031949 k( 85) = ( 0.7860763 -0.2574951 -0.7218512), wk = 0.0031949 k( 86) = ( 0.7798573 -0.2485043 -0.7040724), wk = 0.0031949 k( 87) = ( 0.7736382 -0.2395136 -0.6862936), wk = 0.0031949 k( 88) = ( 0.7674192 -0.2305229 -0.6685149), wk = 0.0031949 k( 89) = ( 0.7612001 -0.2215321 -0.6507361), wk = 0.0031949 k( 90) = ( 0.7549811 -0.2125414 -0.6329574), wk = 0.0031949 k( 91) = ( 0.7487620 -0.2035507 -0.6151786), wk = 0.0031949 k( 92) = ( 0.7425430 -0.1945599 -0.5973998), wk = 0.0031949 k( 93) = ( 0.7363239 -0.1855692 -0.5796211), wk = 0.0031949 k( 94) = ( 0.7301049 -0.1765784 -0.5618423), wk = 0.0031949 k( 95) = ( 0.7238858 -0.1675877 -0.5440636), wk = 0.0031949 k( 96) = ( 0.7176668 -0.1585970 -0.5262848), wk = 0.0031949 k( 97) = ( 0.7114477 -0.1496062 -0.5085060), wk = 0.0031949 k( 98) = ( 0.7052287 -0.1406155 -0.4907272), wk = 0.0031949 k( 99) = ( 0.6990096 -0.1316248 -0.4729485), wk = 0.0031949 k( 100) = ( 0.6927906 -0.1226340 -0.4551697), wk = 0.0031949 k( 101) = ( 0.6865715 -0.1136433 -0.4373910), wk = 0.0031949 k( 102) = ( 0.6803525 -0.1046526 -0.4196122), wk = 0.0031949 k( 103) = ( 0.6741334 -0.0956618 -0.4018334), wk = 0.0031949 k( 104) = ( 0.6679144 -0.0866711 -0.3840547), wk = 0.0031949 k( 105) = ( 0.6616953 -0.0776804 -0.3662759), wk = 0.0031949 k( 106) = ( 0.6554763 -0.0686896 -0.3484971), wk = 0.0031949 k( 107) = ( 0.6492572 -0.0596989 -0.3307184), wk = 0.0031949 k( 108) = ( 0.6430382 -0.0507082 -0.3129396), wk = 0.0031949 k( 109) = ( 0.6368191 -0.0417174 -0.2951609), wk = 0.0031949 k( 110) = ( 0.6306001 -0.0327267 -0.2773821), wk = 0.0031949 k( 111) = ( 0.6243810 -0.0237359 -0.2596033), wk = 0.0031949 k( 112) = ( 0.6181620 -0.0147452 -0.2418246), wk = 0.0031949 k( 113) = ( 0.6119429 -0.0057545 -0.2240458), wk = 0.0031949 k( 114) = ( 0.6057239 0.0032363 -0.2062670), wk = 0.0031949 k( 115) = ( 0.5995048 0.0122270 -0.1884883), wk = 0.0031949 k( 116) = ( 0.5932858 0.0212177 -0.1707095), wk = 0.0031949 k( 117) = ( 0.5870667 0.0302085 -0.1529307), wk = 0.0031949 k( 118) = ( 0.5808477 0.0391992 -0.1351520), wk = 0.0031949 k( 119) = ( 0.5746286 0.0481899 -0.1173732), wk = 0.0031949 k( 120) = ( 0.5684096 0.0571807 -0.0995945), wk = 0.0031949 k( 121) = ( 0.5621905 0.0661714 -0.0818157), wk = 0.0031949 k( 122) = ( 0.5559715 0.0751621 -0.0640369), wk = 0.0031949 k( 123) = ( 0.5497524 0.0841529 -0.0462582), wk = 0.0031949 k( 124) = ( 0.5435334 0.0931436 -0.0284794), wk = 0.0031949 k( 125) = ( 0.5373143 0.1021344 -0.0107006), wk = 0.0031949 k( 126) = ( 0.5310953 0.1111251 0.0070781), wk = 0.0031949 k( 127) = ( 0.5248762 0.1201158 0.0248569), wk = 0.0031949 k( 128) = ( 0.5186572 0.1291066 0.0426357), wk = 0.0031949 k( 129) = ( 0.5124381 0.1380973 0.0604144), wk = 0.0031949 k( 130) = ( 0.5062191 0.1470880 0.0781932), wk = 0.0031949 k( 131) = ( 0.5000000 0.1560788 0.0959719), wk = 0.0031949 k( 132) = ( 0.5000000 0.1560788 0.0959719), wk = 0.0031949 k( 133) = ( 0.4807692 0.1500757 0.0922807), wk = 0.0031949 k( 134) = ( 0.4615385 0.1440727 0.0885895), wk = 0.0031949 k( 135) = ( 0.4423077 0.1380697 0.0848983), wk = 0.0031949 k( 136) = ( 0.4230769 0.1320667 0.0812070), wk = 0.0031949 k( 137) = ( 0.4038462 0.1260636 0.0775158), wk = 0.0031949 k( 138) = ( 0.3846154 0.1200606 0.0738246), wk = 0.0031949 k( 139) = ( 0.3653846 0.1140576 0.0701333), wk = 0.0031949 k( 140) = ( 0.3461538 0.1080545 0.0664421), wk = 0.0031949 k( 141) = ( 0.3269231 0.1020515 0.0627509), wk = 0.0031949 k( 142) = ( 0.3076923 0.0960485 0.0590597), wk = 0.0031949 k( 143) = ( 0.2884615 0.0900454 0.0553684), wk = 0.0031949 k( 144) = ( 0.2692308 0.0840424 0.0516772), wk = 0.0031949 k( 145) = ( 0.2500000 0.0780394 0.0479860), wk = 0.0031949 k( 146) = ( 0.2307692 0.0720364 0.0442947), wk = 0.0031949 k( 147) = ( 0.2115385 0.0660333 0.0406035), wk = 0.0031949 k( 148) = ( 0.1923077 0.0600303 0.0369123), wk = 0.0031949 k( 149) = ( 0.1730769 0.0540273 0.0332211), wk = 0.0031949 k( 150) = ( 0.1538461 0.0480242 0.0295298), wk = 0.0031949 k( 151) = ( 0.1346154 0.0420212 0.0258386), wk = 0.0031949 k( 152) = ( 0.1153846 0.0360182 0.0221474), wk = 0.0031949 k( 153) = ( 0.0961538 0.0300151 0.0184561), wk = 0.0031949 k( 154) = ( 0.0769231 0.0240121 0.0147649), wk = 0.0031949 k( 155) = ( 0.0576923 0.0180091 0.0110737), wk = 0.0031949 k( 156) = ( 0.0384615 0.0120061 0.0073825), wk = 0.0031949 k( 157) = ( 0.0192308 0.0060030 0.0036912), wk = 0.0031949 k( 158) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031949 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031949 k( 160) = ( 0.0062641 -0.0090558 -0.0179075), wk = 0.0031949 k( 161) = ( 0.0125281 -0.0181116 -0.0358149), wk = 0.0031949 k( 162) = ( 0.0187922 -0.0271674 -0.0537224), wk = 0.0031949 k( 163) = ( 0.0250563 -0.0362233 -0.0716298), wk = 0.0031949 k( 164) = ( 0.0313203 -0.0452791 -0.0895373), wk = 0.0031949 k( 165) = ( 0.0375844 -0.0543349 -0.1074447), wk = 0.0031949 k( 166) = ( 0.0438485 -0.0633907 -0.1253522), wk = 0.0031949 k( 167) = ( 0.0501125 -0.0724465 -0.1432596), wk = 0.0031949 k( 168) = ( 0.0563766 -0.0815023 -0.1611671), wk = 0.0031949 k( 169) = ( 0.0626407 -0.0905582 -0.1790746), wk = 0.0031949 k( 170) = ( 0.0689048 -0.0996140 -0.1969820), wk = 0.0031949 k( 171) = ( 0.0751688 -0.1086698 -0.2148895), wk = 0.0031949 k( 172) = ( 0.0814329 -0.1177256 -0.2327969), wk = 0.0031949 k( 173) = ( 0.0876969 -0.1267814 -0.2507044), wk = 0.0031949 k( 174) = ( 0.0939610 -0.1358372 -0.2686119), wk = 0.0031949 k( 175) = ( 0.1002251 -0.1448931 -0.2865193), wk = 0.0031949 k( 176) = ( 0.1064892 -0.1539489 -0.3044267), wk = 0.0031949 k( 177) = ( 0.1127532 -0.1630047 -0.3223342), wk = 0.0031949 k( 178) = ( 0.1190173 -0.1720605 -0.3402417), wk = 0.0031949 k( 179) = ( 0.1252814 -0.1811163 -0.3581491), wk = 0.0031949 k( 180) = ( 0.1315454 -0.1901721 -0.3760566), wk = 0.0031949 k( 181) = ( 0.1378095 -0.1992279 -0.3939640), wk = 0.0031949 k( 182) = ( 0.1440736 -0.2082838 -0.4118715), wk = 0.0031949 k( 183) = ( 0.1503376 -0.2173396 -0.4297790), wk = 0.0031949 k( 184) = ( 0.1566017 -0.2263954 -0.4476864), wk = 0.0031949 k( 185) = ( 0.1628658 -0.2354512 -0.4655939), wk = 0.0031949 k( 186) = ( 0.1691298 -0.2445070 -0.4835013), wk = 0.0031949 k( 187) = ( 0.1753939 -0.2535628 -0.5014088), wk = 0.0031949 k( 188) = ( 0.1816580 -0.2626187 -0.5193162), wk = 0.0031949 k( 189) = ( 0.1879220 -0.2716745 -0.5372237), wk = 0.0031949 k( 190) = ( 0.1941861 -0.2807303 -0.5551311), wk = 0.0031949 k( 191) = ( 0.2004502 -0.2897861 -0.5730386), wk = 0.0031949 k( 192) = ( 0.2067142 -0.2988419 -0.5909461), wk = 0.0031949 k( 193) = ( 0.2129783 -0.3078977 -0.6088535), wk = 0.0031949 k( 194) = ( 0.2192424 -0.3169535 -0.6267610), wk = 0.0031949 k( 195) = ( 0.2255064 -0.3260094 -0.6446684), wk = 0.0031949 k( 196) = ( 0.2317705 -0.3350652 -0.6625759), wk = 0.0031949 k( 197) = ( 0.2380346 -0.3441210 -0.6804833), wk = 0.0031949 k( 198) = ( 0.2442987 -0.3531768 -0.6983908), wk = 0.0031949 k( 199) = ( 0.2505627 -0.3622326 -0.7162982), wk = 0.0031949 k( 200) = ( 0.2568268 -0.3712884 -0.7342057), wk = 0.0031949 k( 201) = ( 0.2630908 -0.3803443 -0.7521132), wk = 0.0031949 k( 202) = ( 0.2693549 -0.3894001 -0.7700206), wk = 0.0031949 k( 203) = ( 0.2756190 -0.3984559 -0.7879281), wk = 0.0031949 k( 204) = ( 0.2818831 -0.4075117 -0.8058355), wk = 0.0031949 k( 205) = ( 0.2881471 -0.4165675 -0.8237430), wk = 0.0031949 k( 206) = ( 0.2944112 -0.4256233 -0.8416505), wk = 0.0031949 k( 207) = ( 0.3006753 -0.4346792 -0.8595579), wk = 0.0031949 k( 208) = ( 0.3069393 -0.4437350 -0.8774654), wk = 0.0031949 k( 209) = ( 0.3132034 -0.4527908 -0.8953728), wk = 0.0031949 k( 210) = ( 0.3194675 -0.4618466 -0.9132803), wk = 0.0031949 k( 211) = ( 0.3257315 -0.4709024 -0.9311877), wk = 0.0031949 k( 212) = ( 0.3319956 -0.4799582 -0.9490952), wk = 0.0031949 k( 213) = ( 0.3382597 -0.4890140 -0.9670026), wk = 0.0031949 k( 214) = ( 0.3445237 -0.4980699 -0.9849101), wk = 0.0031949 k( 215) = ( 0.6554763 -0.3419911 -0.8889382), wk = 0.0031949 k( 216) = ( 0.6492572 -0.3220683 -0.8889382), wk = 0.0031949 k( 217) = ( 0.6430382 -0.3021455 -0.8889382), wk = 0.0031949 k( 218) = ( 0.6368191 -0.2822227 -0.8889382), wk = 0.0031949 k( 219) = ( 0.6306001 -0.2622999 -0.8889382), wk = 0.0031949 k( 220) = ( 0.6243810 -0.2423771 -0.8889382), wk = 0.0031949 k( 221) = ( 0.6181620 -0.2224543 -0.8889382), wk = 0.0031949 k( 222) = ( 0.6119429 -0.2025315 -0.8889382), wk = 0.0031949 k( 223) = ( 0.6057239 -0.1826087 -0.8889382), wk = 0.0031949 k( 224) = ( 0.5995048 -0.1626859 -0.8889382), wk = 0.0031949 k( 225) = ( 0.5932858 -0.1427631 -0.8889382), wk = 0.0031949 k( 226) = ( 0.5870667 -0.1228404 -0.8889382), wk = 0.0031949 k( 227) = ( 0.5808477 -0.1029176 -0.8889382), wk = 0.0031949 k( 228) = ( 0.5746286 -0.0829948 -0.8889382), wk = 0.0031949 k( 229) = ( 0.5684096 -0.0630720 -0.8889382), wk = 0.0031949 k( 230) = ( 0.5621905 -0.0431492 -0.8889382), wk = 0.0031949 k( 231) = ( 0.5559715 -0.0232264 -0.8889382), wk = 0.0031949 k( 232) = ( 0.5497524 -0.0033036 -0.8889382), wk = 0.0031949 k( 233) = ( 0.5435334 0.0166192 -0.8889382), wk = 0.0031949 k( 234) = ( 0.5373143 0.0365420 -0.8889382), wk = 0.0031949 k( 235) = ( 0.5310953 0.0564648 -0.8889382), wk = 0.0031949 k( 236) = ( 0.5248762 0.0763876 -0.8889382), wk = 0.0031949 k( 237) = ( 0.5186572 0.0963104 -0.8889382), wk = 0.0031949 k( 238) = ( 0.5124381 0.1162332 -0.8889382), wk = 0.0031949 k( 239) = ( 0.5062191 0.1361560 -0.8889382), wk = 0.0031949 k( 240) = ( 0.5000000 0.1560788 -0.8889382), wk = 0.0031949 k( 241) = ( 0.5000000 0.1560788 -0.8889382), wk = 0.0031949 k( 242) = ( 0.5172751 0.1614713 -0.8782746), wk = 0.0031949 k( 243) = ( 0.5345503 0.1668639 -0.8676111), wk = 0.0031949 k( 244) = ( 0.5518254 0.1722565 -0.8569475), wk = 0.0031949 k( 245) = ( 0.5691006 0.1776490 -0.8462840), wk = 0.0031949 k( 246) = ( 0.5863757 0.1830416 -0.8356204), wk = 0.0031949 k( 247) = ( 0.6036508 0.1884342 -0.8249569), wk = 0.0031949 k( 248) = ( 0.6209260 0.1938267 -0.8142933), wk = 0.0031949 k( 249) = ( 0.6382011 0.1992193 -0.8036298), wk = 0.0031949 k( 250) = ( 0.6554763 0.2046119 -0.7929662), wk = 0.0031949 k( 251) = ( 0.6554763 0.2046119 -0.7929662), wk = 0.0031949 k( 252) = ( 0.6518605 0.2034832 -0.7722932), wk = 0.0031949 k( 253) = ( 0.6482448 0.2023545 -0.7516203), wk = 0.0031949 k( 254) = ( 0.6446291 0.2012258 -0.7309473), wk = 0.0031949 k( 255) = ( 0.6410134 0.2000972 -0.7102743), wk = 0.0031949 k( 256) = ( 0.6373976 0.1989685 -0.6896013), wk = 0.0031949 k( 257) = ( 0.6337819 0.1978398 -0.6689283), wk = 0.0031949 k( 258) = ( 0.6301662 0.1967111 -0.6482554), wk = 0.0031949 k( 259) = ( 0.6265504 0.1955825 -0.6275824), wk = 0.0031949 k( 260) = ( 0.6229347 0.1944538 -0.6069094), wk = 0.0031949 k( 261) = ( 0.6193190 0.1933251 -0.5862364), wk = 0.0031949 k( 262) = ( 0.6157033 0.1921964 -0.5655634), wk = 0.0031949 k( 263) = ( 0.6120875 0.1910677 -0.5448904), wk = 0.0031949 k( 264) = ( 0.6084718 0.1899391 -0.5242175), wk = 0.0031949 k( 265) = ( 0.6048561 0.1888104 -0.5035445), wk = 0.0031949 k( 266) = ( 0.6012404 0.1876817 -0.4828715), wk = 0.0031949 k( 267) = ( 0.5976246 0.1865530 -0.4621985), wk = 0.0031949 k( 268) = ( 0.5940089 0.1854244 -0.4415256), wk = 0.0031949 k( 269) = ( 0.5903932 0.1842957 -0.4208526), wk = 0.0031949 k( 270) = ( 0.5867775 0.1831670 -0.4001796), wk = 0.0031949 k( 271) = ( 0.5831617 0.1820383 -0.3795066), wk = 0.0031949 k( 272) = ( 0.5795460 0.1809097 -0.3588336), wk = 0.0031949 k( 273) = ( 0.5759303 0.1797810 -0.3381607), wk = 0.0031949 k( 274) = ( 0.5723145 0.1786523 -0.3174877), wk = 0.0031949 k( 275) = ( 0.5686988 0.1775236 -0.2968147), wk = 0.0031949 k( 276) = ( 0.5650831 0.1763950 -0.2761417), wk = 0.0031949 k( 277) = ( 0.5614674 0.1752663 -0.2554687), wk = 0.0031949 k( 278) = ( 0.5578516 0.1741376 -0.2347957), wk = 0.0031949 k( 279) = ( 0.5542359 0.1730089 -0.2141228), wk = 0.0031949 k( 280) = ( 0.5506202 0.1718802 -0.1934498), wk = 0.0031949 k( 281) = ( 0.5470044 0.1707516 -0.1727768), wk = 0.0031949 k( 282) = ( 0.5433887 0.1696229 -0.1521038), wk = 0.0031949 k( 283) = ( 0.5397730 0.1684942 -0.1314309), wk = 0.0031949 k( 284) = ( 0.5361573 0.1673655 -0.1107579), wk = 0.0031949 k( 285) = ( 0.5325415 0.1662369 -0.0900849), wk = 0.0031949 k( 286) = ( 0.5289258 0.1651082 -0.0694119), wk = 0.0031949 k( 287) = ( 0.5253101 0.1639795 -0.0487389), wk = 0.0031949 k( 288) = ( 0.5216944 0.1628508 -0.0280659), wk = 0.0031949 k( 289) = ( 0.5180786 0.1617222 -0.0073930), wk = 0.0031949 k( 290) = ( 0.5144629 0.1605935 0.0132800), wk = 0.0031949 k( 291) = ( 0.5108472 0.1594648 0.0339530), wk = 0.0031949 k( 292) = ( 0.5072315 0.1583361 0.0546260), wk = 0.0031949 k( 293) = ( 0.5036157 0.1572075 0.0752990), wk = 0.0031949 k( 294) = ( 0.5000000 0.1560788 0.0959719), wk = 0.0031949 k( 295) = ( 0.5000000 -0.7228383 -0.4444691), wk = 0.0031949 k( 296) = ( 0.5172751 -0.7141672 -0.4391373), wk = 0.0031949 k( 297) = ( 0.5345503 -0.7054962 -0.4338055), wk = 0.0031949 k( 298) = ( 0.5518254 -0.6968251 -0.4284738), wk = 0.0031949 k( 299) = ( 0.5691006 -0.6881541 -0.4231420), wk = 0.0031949 k( 300) = ( 0.5863757 -0.6794830 -0.4178102), wk = 0.0031949 k( 301) = ( 0.6036508 -0.6708120 -0.4124784), wk = 0.0031949 k( 302) = ( 0.6209260 -0.6621410 -0.4071467), wk = 0.0031949 k( 303) = ( 0.6382011 -0.6534699 -0.4018149), wk = 0.0031949 k( 304) = ( 0.6554763 -0.6447989 -0.3964831), wk = 0.0031949 k( 305) = ( 0.6727514 -0.6361278 -0.3911513), wk = 0.0031949 k( 306) = ( 0.6900266 -0.6274568 -0.3858196), wk = 0.0031949 k( 307) = ( 0.7073017 -0.6187857 -0.3804878), wk = 0.0031949 k( 308) = ( 0.7245768 -0.6101147 -0.3751560), wk = 0.0031949 k( 309) = ( 0.7418520 -0.6014437 -0.3698242), wk = 0.0031949 k( 310) = ( 0.7591271 -0.5927726 -0.3644925), wk = 0.0031949 k( 311) = ( 0.7764022 -0.5841016 -0.3591607), wk = 0.0031949 k( 312) = ( 0.7936774 -0.5754305 -0.3538289), wk = 0.0031949 k( 313) = ( 0.8109525 -0.5667595 -0.3484971), wk = 0.0031949 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031949 k( 2) = ( 0.0106383 -0.0000000 -0.0000000), wk = 0.0031949 k( 3) = ( 0.0212766 -0.0000000 -0.0000000), wk = 0.0031949 k( 4) = ( 0.0319149 -0.0000000 -0.0000000), wk = 0.0031949 k( 5) = ( 0.0425532 -0.0000000 -0.0000000), wk = 0.0031949 k( 6) = ( 0.0531915 -0.0000000 -0.0000000), wk = 0.0031949 k( 7) = ( 0.0638298 -0.0000000 -0.0000000), wk = 0.0031949 k( 8) = ( 0.0744681 -0.0000000 -0.0000000), wk = 0.0031949 k( 9) = ( 0.0851064 -0.0000000 -0.0000000), wk = 0.0031949 k( 10) = ( 0.0957447 -0.0000000 -0.0000000), wk = 0.0031949 k( 11) = ( 0.1063830 -0.0000000 -0.0000000), wk = 0.0031949 k( 12) = ( 0.1170213 -0.0000000 -0.0000000), wk = 0.0031949 k( 13) = ( 0.1276596 -0.0000000 -0.0000000), wk = 0.0031949 k( 14) = ( 0.1382979 -0.0000000 -0.0000000), wk = 0.0031949 k( 15) = ( 0.1489362 -0.0000000 -0.0000000), wk = 0.0031949 k( 16) = ( 0.1595745 -0.0000000 -0.0000000), wk = 0.0031949 k( 17) = ( 0.1702128 -0.0000000 -0.0000000), wk = 0.0031949 k( 18) = ( 0.1808511 0.0000000 -0.0000000), wk = 0.0031949 k( 19) = ( 0.1914894 -0.0000000 -0.0000000), wk = 0.0031949 k( 20) = ( 0.2021277 -0.0000000 -0.0000000), wk = 0.0031949 k( 21) = ( 0.2127660 -0.0000000 -0.0000000), wk = 0.0031949 k( 22) = ( 0.2234043 0.0000000 -0.0000000), wk = 0.0031949 k( 23) = ( 0.2340425 -0.0000000 -0.0000000), wk = 0.0031949 k( 24) = ( 0.2446809 -0.0000000 -0.0000000), wk = 0.0031949 k( 25) = ( 0.2553191 -0.0000000 -0.0000000), wk = 0.0031949 k( 26) = ( 0.2659574 -0.0000000 -0.0000000), wk = 0.0031949 k( 27) = ( 0.2765957 -0.0000000 -0.0000000), wk = 0.0031949 k( 28) = ( 0.2872340 -0.0000000 -0.0000000), wk = 0.0031949 k( 29) = ( 0.2978723 -0.0000000 -0.0000000), wk = 0.0031949 k( 30) = ( 0.3085106 0.0000000 -0.0000000), wk = 0.0031949 k( 31) = ( 0.3191489 -0.0000000 -0.0000000), wk = 0.0031949 k( 32) = ( 0.3297872 -0.0000000 -0.0000000), wk = 0.0031949 k( 33) = ( 0.3404255 -0.0000000 -0.0000000), wk = 0.0031949 k( 34) = ( 0.3510638 0.0000000 -0.0000000), wk = 0.0031949 k( 35) = ( 0.3617021 -0.0000000 -0.0000000), wk = 0.0031949 k( 36) = ( 0.3723404 -0.0000000 -0.0000000), wk = 0.0031949 k( 37) = ( 0.3829787 -0.0000000 -0.0000000), wk = 0.0031949 k( 38) = ( 0.3936170 -0.0000000 -0.0000000), wk = 0.0031949 k( 39) = ( 0.4042553 -0.0000000 -0.0000000), wk = 0.0031949 k( 40) = ( 0.4148936 -0.0000000 -0.0000000), wk = 0.0031949 k( 41) = ( 0.4255319 -0.0000000 -0.0000000), wk = 0.0031949 k( 42) = ( 0.4361702 0.0000000 -0.0000000), wk = 0.0031949 k( 43) = ( 0.4468085 -0.0000000 -0.0000000), wk = 0.0031949 k( 44) = ( 0.4574468 -0.0000000 -0.0000000), wk = 0.0031949 k( 45) = ( 0.4680851 -0.0000000 -0.0000000), wk = 0.0031949 k( 46) = ( 0.4787234 -0.0000000 -0.0000000), wk = 0.0031949 k( 47) = ( 0.4893617 -0.0000000 -0.0000000), wk = 0.0031949 k( 48) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0031949 k( 49) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0031949 k( 50) = ( 0.5000000 0.0060983 -0.0060983), wk = 0.0031949 k( 51) = ( 0.5000000 0.0121966 -0.0121966), wk = 0.0031949 k( 52) = ( 0.5000000 0.0182949 -0.0182949), wk = 0.0031949 k( 53) = ( 0.5000000 0.0243932 -0.0243932), wk = 0.0031949 k( 54) = ( 0.5000000 0.0304915 -0.0304915), wk = 0.0031949 k( 55) = ( 0.5000000 0.0365898 -0.0365898), wk = 0.0031949 k( 56) = ( 0.5000000 0.0426881 -0.0426881), wk = 0.0031949 k( 57) = ( 0.5000000 0.0487864 -0.0487864), wk = 0.0031949 k( 58) = ( 0.5000000 0.0548847 -0.0548848), wk = 0.0031949 k( 59) = ( 0.5000000 0.0609830 -0.0609831), wk = 0.0031949 k( 60) = ( 0.5000000 0.0670814 -0.0670814), wk = 0.0031949 k( 61) = ( 0.5000000 0.0731797 -0.0731797), wk = 0.0031949 k( 62) = ( 0.5000000 0.0792780 -0.0792780), wk = 0.0031949 k( 63) = ( 0.5000000 0.0853763 -0.0853763), wk = 0.0031949 k( 64) = ( 0.5000000 0.0914746 -0.0914746), wk = 0.0031949 k( 65) = ( 0.5000000 0.0975729 -0.0975729), wk = 0.0031949 k( 66) = ( 0.5000000 0.1036712 -0.1036712), wk = 0.0031949 k( 67) = ( 0.5000000 0.1097695 -0.1097695), wk = 0.0031949 k( 68) = ( 0.5000000 0.1158678 -0.1158678), wk = 0.0031949 k( 69) = ( 0.5000000 0.1219661 -0.1219661), wk = 0.0031949 k( 70) = ( 0.5000000 0.1280644 -0.1280644), wk = 0.0031949 k( 71) = ( 0.5000000 0.1341627 -0.1341627), wk = 0.0031949 k( 72) = ( 0.5000000 0.1402610 -0.1402610), wk = 0.0031949 k( 73) = ( 0.5000000 0.1463593 -0.1463593), wk = 0.0031949 k( 74) = ( 0.5000000 0.1524576 -0.1524576), wk = 0.0031949 k( 75) = ( 0.5000000 0.1585559 -0.1585559), wk = 0.0031949 k( 76) = ( 0.5000000 0.1646542 -0.1646542), wk = 0.0031949 k( 77) = ( 0.5000000 0.1707526 -0.1707526), wk = 0.0031949 k( 78) = ( 0.5000000 0.1768508 -0.1768509), wk = 0.0031949 k( 79) = ( 0.5000000 0.1829492 -0.1829492), wk = 0.0031949 k( 80) = ( 0.5000000 0.1890475 -0.1890475), wk = 0.0031949 k( 81) = ( 0.8109525 0.5000000 0.1890475), wk = 0.0031949 k( 82) = ( 0.8047335 0.5000000 0.1952665), wk = 0.0031949 k( 83) = ( 0.7985144 0.5000000 0.2014856), wk = 0.0031949 k( 84) = ( 0.7922954 0.5000000 0.2077046), wk = 0.0031949 k( 85) = ( 0.7860763 0.5000000 0.2139237), wk = 0.0031949 k( 86) = ( 0.7798573 0.5000000 0.2201427), wk = 0.0031949 k( 87) = ( 0.7736382 0.5000000 0.2263618), wk = 0.0031949 k( 88) = ( 0.7674192 0.5000000 0.2325808), wk = 0.0031949 k( 89) = ( 0.7612001 0.5000000 0.2387999), wk = 0.0031949 k( 90) = ( 0.7549811 0.5000000 0.2450189), wk = 0.0031949 k( 91) = ( 0.7487620 0.5000000 0.2512380), wk = 0.0031949 k( 92) = ( 0.7425430 0.5000000 0.2574570), wk = 0.0031949 k( 93) = ( 0.7363239 0.5000000 0.2636761), wk = 0.0031949 k( 94) = ( 0.7301049 0.5000000 0.2698951), wk = 0.0031949 k( 95) = ( 0.7238858 0.5000000 0.2761142), wk = 0.0031949 k( 96) = ( 0.7176668 0.5000000 0.2823332), wk = 0.0031949 k( 97) = ( 0.7114477 0.5000000 0.2885523), wk = 0.0031949 k( 98) = ( 0.7052287 0.5000000 0.2947713), wk = 0.0031949 k( 99) = ( 0.6990096 0.5000000 0.3009904), wk = 0.0031949 k( 100) = ( 0.6927906 0.5000000 0.3072094), wk = 0.0031949 k( 101) = ( 0.6865715 0.5000000 0.3134285), wk = 0.0031949 k( 102) = ( 0.6803525 0.5000000 0.3196475), wk = 0.0031949 k( 103) = ( 0.6741334 0.5000000 0.3258666), wk = 0.0031949 k( 104) = ( 0.6679144 0.5000000 0.3320856), wk = 0.0031949 k( 105) = ( 0.6616953 0.5000000 0.3383047), wk = 0.0031949 k( 106) = ( 0.6554763 0.5000000 0.3445237), wk = 0.0031949 k( 107) = ( 0.6492572 0.5000000 0.3507428), wk = 0.0031949 k( 108) = ( 0.6430382 0.5000000 0.3569618), wk = 0.0031949 k( 109) = ( 0.6368191 0.5000000 0.3631809), wk = 0.0031949 k( 110) = ( 0.6306001 0.5000000 0.3693999), wk = 0.0031949 k( 111) = ( 0.6243810 0.5000000 0.3756190), wk = 0.0031949 k( 112) = ( 0.6181620 0.5000000 0.3818380), wk = 0.0031949 k( 113) = ( 0.6119429 0.5000000 0.3880571), wk = 0.0031949 k( 114) = ( 0.6057239 0.5000000 0.3942761), wk = 0.0031949 k( 115) = ( 0.5995048 0.5000000 0.4004952), wk = 0.0031949 k( 116) = ( 0.5932858 0.5000000 0.4067142), wk = 0.0031949 k( 117) = ( 0.5870667 0.5000000 0.4129333), wk = 0.0031949 k( 118) = ( 0.5808477 0.5000000 0.4191523), wk = 0.0031949 k( 119) = ( 0.5746286 0.5000000 0.4253714), wk = 0.0031949 k( 120) = ( 0.5684096 0.5000000 0.4315904), wk = 0.0031949 k( 121) = ( 0.5621905 0.5000000 0.4378095), wk = 0.0031949 k( 122) = ( 0.5559715 0.5000000 0.4440285), wk = 0.0031949 k( 123) = ( 0.5497524 0.5000000 0.4502476), wk = 0.0031949 k( 124) = ( 0.5435334 0.5000000 0.4564666), wk = 0.0031949 k( 125) = ( 0.5373143 0.5000000 0.4626857), wk = 0.0031949 k( 126) = ( 0.5310953 0.5000000 0.4689047), wk = 0.0031949 k( 127) = ( 0.5248762 0.5000000 0.4751238), wk = 0.0031949 k( 128) = ( 0.5186572 0.5000000 0.4813428), wk = 0.0031949 k( 129) = ( 0.5124381 0.5000000 0.4875619), wk = 0.0031949 k( 130) = ( 0.5062191 0.5000000 0.4937809), wk = 0.0031949 k( 131) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031949 k( 132) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031949 k( 133) = ( 0.4807692 0.4807692 0.4807692), wk = 0.0031949 k( 134) = ( 0.4615385 0.4615385 0.4615385), wk = 0.0031949 k( 135) = ( 0.4423077 0.4423077 0.4423077), wk = 0.0031949 k( 136) = ( 0.4230769 0.4230769 0.4230769), wk = 0.0031949 k( 137) = ( 0.4038462 0.4038462 0.4038462), wk = 0.0031949 k( 138) = ( 0.3846154 0.3846154 0.3846154), wk = 0.0031949 k( 139) = ( 0.3653846 0.3653846 0.3653846), wk = 0.0031949 k( 140) = ( 0.3461538 0.3461539 0.3461538), wk = 0.0031949 k( 141) = ( 0.3269231 0.3269231 0.3269231), wk = 0.0031949 k( 142) = ( 0.3076923 0.3076923 0.3076923), wk = 0.0031949 k( 143) = ( 0.2884615 0.2884615 0.2884615), wk = 0.0031949 k( 144) = ( 0.2692308 0.2692308 0.2692308), wk = 0.0031949 k( 145) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031949 k( 146) = ( 0.2307692 0.2307692 0.2307692), wk = 0.0031949 k( 147) = ( 0.2115385 0.2115385 0.2115385), wk = 0.0031949 k( 148) = ( 0.1923077 0.1923077 0.1923077), wk = 0.0031949 k( 149) = ( 0.1730769 0.1730769 0.1730769), wk = 0.0031949 k( 150) = ( 0.1538461 0.1538461 0.1538461), wk = 0.0031949 k( 151) = ( 0.1346154 0.1346154 0.1346154), wk = 0.0031949 k( 152) = ( 0.1153846 0.1153846 0.1153846), wk = 0.0031949 k( 153) = ( 0.0961538 0.0961538 0.0961538), wk = 0.0031949 k( 154) = ( 0.0769231 0.0769231 0.0769231), wk = 0.0031949 k( 155) = ( 0.0576923 0.0576923 0.0576923), wk = 0.0031949 k( 156) = ( 0.0384615 0.0384615 0.0384615), wk = 0.0031949 k( 157) = ( 0.0192308 0.0192308 0.0192308), wk = 0.0031949 k( 158) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031949 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031949 k( 160) = ( 0.0062641 -0.0000000 -0.0062641), wk = 0.0031949 k( 161) = ( 0.0125281 -0.0000000 -0.0125281), wk = 0.0031949 k( 162) = ( 0.0187922 -0.0000000 -0.0187922), wk = 0.0031949 k( 163) = ( 0.0250563 -0.0000000 -0.0250563), wk = 0.0031949 k( 164) = ( 0.0313203 -0.0000000 -0.0313203), wk = 0.0031949 k( 165) = ( 0.0375844 -0.0000000 -0.0375844), wk = 0.0031949 k( 166) = ( 0.0438485 -0.0000000 -0.0438485), wk = 0.0031949 k( 167) = ( 0.0501125 -0.0000000 -0.0501125), wk = 0.0031949 k( 168) = ( 0.0563766 -0.0000000 -0.0563766), wk = 0.0031949 k( 169) = ( 0.0626407 -0.0000000 -0.0626407), wk = 0.0031949 k( 170) = ( 0.0689048 -0.0000000 -0.0689048), wk = 0.0031949 k( 171) = ( 0.0751688 -0.0000000 -0.0751688), wk = 0.0031949 k( 172) = ( 0.0814329 -0.0000000 -0.0814329), wk = 0.0031949 k( 173) = ( 0.0876969 -0.0000000 -0.0876970), wk = 0.0031949 k( 174) = ( 0.0939610 -0.0000000 -0.0939610), wk = 0.0031949 k( 175) = ( 0.1002251 -0.0000000 -0.1002251), wk = 0.0031949 k( 176) = ( 0.1064892 -0.0000000 -0.1064892), wk = 0.0031949 k( 177) = ( 0.1127532 -0.0000000 -0.1127532), wk = 0.0031949 k( 178) = ( 0.1190173 -0.0000000 -0.1190173), wk = 0.0031949 k( 179) = ( 0.1252814 -0.0000000 -0.1252814), wk = 0.0031949 k( 180) = ( 0.1315454 -0.0000000 -0.1315454), wk = 0.0031949 k( 181) = ( 0.1378095 -0.0000000 -0.1378095), wk = 0.0031949 k( 182) = ( 0.1440736 -0.0000000 -0.1440736), wk = 0.0031949 k( 183) = ( 0.1503376 -0.0000000 -0.1503376), wk = 0.0031949 k( 184) = ( 0.1566017 -0.0000000 -0.1566017), wk = 0.0031949 k( 185) = ( 0.1628658 -0.0000000 -0.1628658), wk = 0.0031949 k( 186) = ( 0.1691298 -0.0000000 -0.1691298), wk = 0.0031949 k( 187) = ( 0.1753939 -0.0000000 -0.1753939), wk = 0.0031949 k( 188) = ( 0.1816580 -0.0000000 -0.1816580), wk = 0.0031949 k( 189) = ( 0.1879220 -0.0000000 -0.1879220), wk = 0.0031949 k( 190) = ( 0.1941861 -0.0000000 -0.1941861), wk = 0.0031949 k( 191) = ( 0.2004502 -0.0000000 -0.2004502), wk = 0.0031949 k( 192) = ( 0.2067142 -0.0000000 -0.2067142), wk = 0.0031949 k( 193) = ( 0.2129783 -0.0000000 -0.2129783), wk = 0.0031949 k( 194) = ( 0.2192424 -0.0000000 -0.2192424), wk = 0.0031949 k( 195) = ( 0.2255064 -0.0000000 -0.2255064), wk = 0.0031949 k( 196) = ( 0.2317705 -0.0000000 -0.2317705), wk = 0.0031949 k( 197) = ( 0.2380346 -0.0000000 -0.2380346), wk = 0.0031949 k( 198) = ( 0.2442987 -0.0000000 -0.2442987), wk = 0.0031949 k( 199) = ( 0.2505627 -0.0000000 -0.2505627), wk = 0.0031949 k( 200) = ( 0.2568268 -0.0000000 -0.2568268), wk = 0.0031949 k( 201) = ( 0.2630908 -0.0000000 -0.2630909), wk = 0.0031949 k( 202) = ( 0.2693549 0.0000000 -0.2693549), wk = 0.0031949 k( 203) = ( 0.2756190 -0.0000000 -0.2756190), wk = 0.0031949 k( 204) = ( 0.2818831 -0.0000000 -0.2818831), wk = 0.0031949 k( 205) = ( 0.2881471 -0.0000000 -0.2881471), wk = 0.0031949 k( 206) = ( 0.2944112 -0.0000000 -0.2944112), wk = 0.0031949 k( 207) = ( 0.3006753 -0.0000000 -0.3006753), wk = 0.0031949 k( 208) = ( 0.3069393 -0.0000000 -0.3069393), wk = 0.0031949 k( 209) = ( 0.3132034 -0.0000000 -0.3132034), wk = 0.0031949 k( 210) = ( 0.3194675 -0.0000000 -0.3194675), wk = 0.0031949 k( 211) = ( 0.3257315 -0.0000000 -0.3257315), wk = 0.0031949 k( 212) = ( 0.3319956 -0.0000000 -0.3319956), wk = 0.0031949 k( 213) = ( 0.3382597 -0.0000000 -0.3382597), wk = 0.0031949 k( 214) = ( 0.3445237 -0.0000000 -0.3445237), wk = 0.0031949 k( 215) = ( 0.6554763 0.3445237 -0.0000000), wk = 0.0031949 k( 216) = ( 0.6492572 0.3507428 -0.0000000), wk = 0.0031949 k( 217) = ( 0.6430382 0.3569618 -0.0000000), wk = 0.0031949 k( 218) = ( 0.6368191 0.3631809 -0.0000000), wk = 0.0031949 k( 219) = ( 0.6306001 0.3693999 -0.0000000), wk = 0.0031949 k( 220) = ( 0.6243810 0.3756190 -0.0000000), wk = 0.0031949 k( 221) = ( 0.6181620 0.3818380 -0.0000000), wk = 0.0031949 k( 222) = ( 0.6119429 0.3880571 -0.0000000), wk = 0.0031949 k( 223) = ( 0.6057239 0.3942761 -0.0000000), wk = 0.0031949 k( 224) = ( 0.5995048 0.4004952 -0.0000000), wk = 0.0031949 k( 225) = ( 0.5932858 0.4067142 -0.0000000), wk = 0.0031949 k( 226) = ( 0.5870667 0.4129333 -0.0000000), wk = 0.0031949 k( 227) = ( 0.5808477 0.4191523 -0.0000000), wk = 0.0031949 k( 228) = ( 0.5746286 0.4253714 -0.0000000), wk = 0.0031949 k( 229) = ( 0.5684096 0.4315904 -0.0000000), wk = 0.0031949 k( 230) = ( 0.5621905 0.4378095 -0.0000000), wk = 0.0031949 k( 231) = ( 0.5559715 0.4440285 -0.0000000), wk = 0.0031949 k( 232) = ( 0.5497524 0.4502476 -0.0000000), wk = 0.0031949 k( 233) = ( 0.5435334 0.4564666 -0.0000000), wk = 0.0031949 k( 234) = ( 0.5373143 0.4626857 -0.0000000), wk = 0.0031949 k( 235) = ( 0.5310953 0.4689048 -0.0000000), wk = 0.0031949 k( 236) = ( 0.5248762 0.4751238 -0.0000000), wk = 0.0031949 k( 237) = ( 0.5186572 0.4813429 -0.0000000), wk = 0.0031949 k( 238) = ( 0.5124381 0.4875619 -0.0000000), wk = 0.0031949 k( 239) = ( 0.5062191 0.4937810 -0.0000000), wk = 0.0031949 k( 240) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031949 k( 241) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031949 k( 242) = ( 0.5172751 0.5172751 0.0210053), wk = 0.0031949 k( 243) = ( 0.5345503 0.5345503 0.0420105), wk = 0.0031949 k( 244) = ( 0.5518254 0.5518254 0.0630158), wk = 0.0031949 k( 245) = ( 0.5691006 0.5691006 0.0840211), wk = 0.0031949 k( 246) = ( 0.5863757 0.5863757 0.1050264), wk = 0.0031949 k( 247) = ( 0.6036508 0.6036508 0.1260316), wk = 0.0031949 k( 248) = ( 0.6209260 0.6209260 0.1470369), wk = 0.0031949 k( 249) = ( 0.6382011 0.6382011 0.1680422), wk = 0.0031949 k( 250) = ( 0.6554763 0.6554763 0.1890475), wk = 0.0031949 k( 251) = ( 0.6554763 0.6554763 0.1890475), wk = 0.0031949 k( 252) = ( 0.6518605 0.6518605 0.1962789), wk = 0.0031949 k( 253) = ( 0.6482448 0.6482448 0.2035104), wk = 0.0031949 k( 254) = ( 0.6446291 0.6446291 0.2107418), wk = 0.0031949 k( 255) = ( 0.6410134 0.6410134 0.2179733), wk = 0.0031949 k( 256) = ( 0.6373976 0.6373976 0.2252047), wk = 0.0031949 k( 257) = ( 0.6337819 0.6337819 0.2324362), wk = 0.0031949 k( 258) = ( 0.6301662 0.6301662 0.2396676), wk = 0.0031949 k( 259) = ( 0.6265504 0.6265504 0.2468991), wk = 0.0031949 k( 260) = ( 0.6229347 0.6229347 0.2541306), wk = 0.0031949 k( 261) = ( 0.6193190 0.6193190 0.2613620), wk = 0.0031949 k( 262) = ( 0.6157033 0.6157033 0.2685935), wk = 0.0031949 k( 263) = ( 0.6120875 0.6120875 0.2758249), wk = 0.0031949 k( 264) = ( 0.6084718 0.6084718 0.2830564), wk = 0.0031949 k( 265) = ( 0.6048561 0.6048561 0.2902878), wk = 0.0031949 k( 266) = ( 0.6012404 0.6012404 0.2975193), wk = 0.0031949 k( 267) = ( 0.5976246 0.5976246 0.3047507), wk = 0.0031949 k( 268) = ( 0.5940089 0.5940089 0.3119822), wk = 0.0031949 k( 269) = ( 0.5903932 0.5903932 0.3192136), wk = 0.0031949 k( 270) = ( 0.5867775 0.5867775 0.3264451), wk = 0.0031949 k( 271) = ( 0.5831617 0.5831617 0.3336766), wk = 0.0031949 k( 272) = ( 0.5795460 0.5795460 0.3409080), wk = 0.0031949 k( 273) = ( 0.5759303 0.5759303 0.3481395), wk = 0.0031949 k( 274) = ( 0.5723145 0.5723145 0.3553709), wk = 0.0031949 k( 275) = ( 0.5686988 0.5686988 0.3626024), wk = 0.0031949 k( 276) = ( 0.5650831 0.5650831 0.3698338), wk = 0.0031949 k( 277) = ( 0.5614674 0.5614674 0.3770653), wk = 0.0031949 k( 278) = ( 0.5578516 0.5578516 0.3842967), wk = 0.0031949 k( 279) = ( 0.5542359 0.5542359 0.3915282), wk = 0.0031949 k( 280) = ( 0.5506202 0.5506202 0.3987596), wk = 0.0031949 k( 281) = ( 0.5470044 0.5470044 0.4059911), wk = 0.0031949 k( 282) = ( 0.5433887 0.5433887 0.4132226), wk = 0.0031949 k( 283) = ( 0.5397730 0.5397730 0.4204540), wk = 0.0031949 k( 284) = ( 0.5361573 0.5361573 0.4276855), wk = 0.0031949 k( 285) = ( 0.5325415 0.5325415 0.4349169), wk = 0.0031949 k( 286) = ( 0.5289258 0.5289258 0.4421484), wk = 0.0031949 k( 287) = ( 0.5253101 0.5253101 0.4493798), wk = 0.0031949 k( 288) = ( 0.5216944 0.5216944 0.4566113), wk = 0.0031949 k( 289) = ( 0.5180786 0.5180786 0.4638427), wk = 0.0031949 k( 290) = ( 0.5144629 0.5144629 0.4710742), wk = 0.0031949 k( 291) = ( 0.5108472 0.5108472 0.4783056), wk = 0.0031949 k( 292) = ( 0.5072315 0.5072315 0.4855371), wk = 0.0031949 k( 293) = ( 0.5036157 0.5036157 0.4927685), wk = 0.0031949 k( 294) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031949 k( 295) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0031949 k( 296) = ( 0.5172751 0.0191402 0.0191402), wk = 0.0031949 k( 297) = ( 0.5345503 0.0382804 0.0382804), wk = 0.0031949 k( 298) = ( 0.5518254 0.0574206 0.0574206), wk = 0.0031949 k( 299) = ( 0.5691006 0.0765608 0.0765608), wk = 0.0031949 k( 300) = ( 0.5863757 0.0957010 0.0957010), wk = 0.0031949 k( 301) = ( 0.6036508 0.1148412 0.1148412), wk = 0.0031949 k( 302) = ( 0.6209260 0.1339815 0.1339814), wk = 0.0031949 k( 303) = ( 0.6382011 0.1531217 0.1531217), wk = 0.0031949 k( 304) = ( 0.6554763 0.1722619 0.1722619), wk = 0.0031949 k( 305) = ( 0.6727514 0.1914021 0.1914021), wk = 0.0031949 k( 306) = ( 0.6900266 0.2105423 0.2105423), wk = 0.0031949 k( 307) = ( 0.7073017 0.2296825 0.2296825), wk = 0.0031949 k( 308) = ( 0.7245768 0.2488227 0.2488227), wk = 0.0031949 k( 309) = ( 0.7418520 0.2679629 0.2679629), wk = 0.0031949 k( 310) = ( 0.7591271 0.2871031 0.2871031), wk = 0.0031949 k( 311) = ( 0.7764022 0.3062433 0.3062433), wk = 0.0031949 k( 312) = ( 0.7936774 0.3253835 0.3253835), wk = 0.0031949 k( 313) = ( 0.8109525 0.3445237 0.3445237), wk = 0.0031949 Dense grid: 154793 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 27041 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 196, 34) NL pseudopotentials 0.09 Mb ( 98, 62) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.03 Mb ( 4300) G-vector shells 0.03 Mb ( 3501) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 196, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.06 Mb ( 62, 2, 34) The potential is recalculated from file : ./CdBr2.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.4 secs Computing kpt #: 2 total cpu time spent up to now is 3.7 secs Computing kpt #: 3 total cpu time spent up to now is 4.1 secs Computing kpt #: 4 total cpu time spent up to now is 4.4 secs Computing kpt #: 5 total cpu time spent up to now is 4.7 secs Computing kpt #: 6 total cpu time spent up to now is 5.0 secs Computing kpt #: 7 total cpu time spent up to now is 5.3 secs Computing kpt #: 8 total cpu time spent up to now is 5.7 secs Computing kpt #: 9 total cpu time spent up to now is 6.0 secs Computing kpt #: 10 total cpu time spent up to now is 6.3 secs Computing kpt #: 11 total cpu time spent up to now is 6.7 secs Computing kpt #: 12 total cpu time spent up to now is 7.0 secs Computing kpt #: 13 total cpu time spent up to now is 7.3 secs Computing kpt #: 14 total cpu time spent up to now is 7.7 secs Computing kpt #: 15 total cpu time spent up to now is 8.0 secs Computing kpt #: 16 total cpu time spent up to now is 8.3 secs Computing kpt #: 17 total cpu time spent up to now is 8.7 secs Computing kpt #: 18 total cpu time spent up to now is 9.0 secs Computing kpt #: 19 total cpu time spent up to now is 9.4 secs Computing kpt #: 20 total cpu time spent up to now is 9.7 secs Computing kpt #: 21 total cpu time spent up to now is 10.0 secs Computing kpt #: 22 total cpu time spent up to now is 10.4 secs Computing kpt #: 23 total cpu time spent up to now is 10.8 secs Computing kpt #: 24 total cpu time spent up to now is 11.1 secs Computing kpt #: 25 total cpu time spent up to now is 11.5 secs Computing kpt #: 26 total cpu time spent up to now is 11.8 secs Computing kpt #: 27 total cpu time spent up to now is 12.2 secs Computing kpt #: 28 total cpu time spent up to now is 12.6 secs Computing kpt #: 29 total cpu time spent up to now is 12.9 secs Computing kpt #: 30 total cpu time spent up to now is 13.3 secs Computing kpt #: 31 total cpu time spent up to now is 13.7 secs Computing kpt #: 32 total cpu time spent up to now is 14.1 secs Computing kpt #: 33 total cpu time spent up to now is 14.5 secs Computing kpt #: 34 total cpu time spent up to now is 14.9 secs Computing kpt #: 35 total cpu time spent up to now is 15.2 secs Computing kpt #: 36 total cpu time spent up to now is 15.6 secs Computing kpt #: 37 total cpu time spent up to now is 16.0 secs Computing kpt #: 38 total cpu time spent up to now is 16.4 secs Computing kpt #: 39 total cpu time spent up to now is 16.8 secs Computing kpt #: 40 total cpu time spent up to now is 17.1 secs Computing kpt #: 41 total cpu time spent up to now is 17.5 secs Computing kpt #: 42 total cpu time spent up to now is 17.9 secs Computing kpt #: 43 total cpu time spent up to now is 18.3 secs Computing kpt #: 44 total cpu time spent up to now is 18.6 secs Computing kpt #: 45 total cpu time spent up to now is 19.0 secs Computing kpt #: 46 total cpu time spent up to now is 19.4 secs Computing kpt #: 47 total cpu time spent up to now is 19.8 secs Computing kpt #: 48 total cpu time spent up to now is 20.1 secs Computing kpt #: 49 total cpu time spent up to now is 20.5 secs Computing kpt #: 50 total cpu time spent up to now is 20.9 secs Computing kpt #: 51 total cpu time spent up to now is 21.2 secs Computing kpt #: 52 total cpu time spent up to now is 21.7 secs Computing kpt #: 53 total cpu time spent up to now is 22.0 secs Computing kpt #: 54 total cpu time spent up to now is 22.4 secs Computing kpt #: 55 total cpu time spent up to now is 22.8 secs Computing kpt #: 56 total cpu time spent up to now is 23.2 secs Computing kpt #: 57 total cpu time spent up to now is 23.5 secs Computing kpt #: 58 total cpu time spent up to now is 23.9 secs Computing kpt #: 59 total cpu time spent up to now is 24.2 secs Computing kpt #: 60 total cpu time spent up to now is 24.6 secs Computing kpt #: 61 total cpu time spent up to now is 24.9 secs Computing kpt #: 62 total cpu time spent up to now is 25.3 secs Computing kpt #: 63 total cpu time spent up to now is 25.6 secs Computing kpt #: 64 total cpu time spent up to now is 26.0 secs Computing kpt #: 65 total cpu time spent up to now is 26.3 secs Computing kpt #: 66 total cpu time spent up to now is 26.7 secs Computing kpt #: 67 total cpu time spent up to now is 27.0 secs Computing kpt #: 68 total cpu time spent up to now is 27.4 secs Computing kpt #: 69 total cpu time spent up to now is 27.7 secs Computing kpt #: 70 total cpu time spent up to now is 28.1 secs Computing kpt #: 71 total cpu time spent up to now is 28.5 secs Computing kpt #: 72 total cpu time spent up to now is 28.8 secs Computing kpt #: 73 total cpu time spent up to now is 29.2 secs Computing kpt #: 74 total cpu time spent up to now is 29.6 secs Computing kpt #: 75 total cpu time spent up to now is 29.9 secs Computing kpt #: 76 total cpu time spent up to now is 30.3 secs Computing kpt #: 77 total cpu time spent up to now is 30.7 secs Computing kpt #: 78 total cpu time spent up to now is 31.1 secs Computing kpt #: 79 total cpu time spent up to now is 31.5 secs Computing kpt #: 80 total cpu time spent up to now is 31.8 secs Computing kpt #: 81 total cpu time spent up to now is 32.2 secs Computing kpt #: 82 total cpu time spent up to now is 32.6 secs Computing kpt #: 83 total cpu time spent up to now is 32.9 secs Computing kpt #: 84 total cpu time spent up to now is 33.3 secs Computing kpt #: 85 total cpu time spent up to now is 33.7 secs Computing kpt #: 86 total cpu time spent up to now is 34.0 secs Computing kpt #: 87 total cpu time spent up to now is 34.4 secs Computing kpt #: 88 total cpu time spent up to now is 34.8 secs Computing kpt #: 89 total cpu time spent up to now is 35.1 secs Computing kpt #: 90 total cpu time spent up to now is 35.5 secs Computing kpt #: 91 total cpu time spent up to now is 35.9 secs Computing kpt #: 92 total cpu time spent up to now is 36.3 secs Computing kpt #: 93 total cpu time spent up to now is 36.6 secs Computing kpt #: 94 total cpu time spent up to now is 37.0 secs Computing kpt #: 95 total cpu time spent up to now is 37.4 secs Computing kpt #: 96 total cpu time spent up to now is 37.8 secs Computing kpt #: 97 total cpu time spent up to now is 38.1 secs Computing kpt #: 98 total cpu time spent up to now is 38.5 secs Computing kpt #: 99 total cpu time spent up to now is 38.9 secs Computing kpt #: 100 total cpu time spent up to now is 39.3 secs Computing kpt #: 101 total cpu time spent up to now is 39.6 secs Computing kpt #: 102 total cpu time spent up to now is 40.0 secs Computing kpt #: 103 total cpu time spent up to now is 40.4 secs Computing kpt #: 104 total cpu time spent up to now is 40.7 secs Computing kpt #: 105 total cpu time spent up to now is 41.1 secs Computing kpt #: 106 total cpu time spent up to now is 41.4 secs Computing kpt #: 107 total cpu time spent up to now is 41.8 secs Computing kpt #: 108 total cpu time spent up to now is 42.1 secs Computing kpt #: 109 total cpu time spent up to now is 42.5 secs Computing kpt #: 110 total cpu time spent up to now is 42.8 secs Computing kpt #: 111 total cpu time spent up to now is 43.2 secs Computing kpt #: 112 total cpu time spent up to now is 43.6 secs Computing kpt #: 113 total cpu time spent up to now is 43.9 secs Computing kpt #: 114 total cpu time spent up to now is 44.3 secs Computing kpt #: 115 total cpu time spent up to now is 44.7 secs Computing kpt #: 116 total cpu time spent up to now is 45.0 secs Computing kpt #: 117 total cpu time spent up to now is 45.4 secs Computing kpt #: 118 total cpu time spent up to now is 45.7 secs Computing kpt #: 119 total cpu time spent up to now is 46.1 secs Computing kpt #: 120 total cpu time spent up to now is 46.4 secs Computing kpt #: 121 total cpu time spent up to now is 46.8 secs Computing kpt #: 122 total cpu time spent up to now is 47.1 secs Computing kpt #: 123 total cpu time spent up to now is 47.4 secs Computing kpt #: 124 total cpu time spent up to now is 47.8 secs Computing kpt #: 125 total cpu time spent up to now is 48.1 secs Computing kpt #: 126 total cpu time spent up to now is 48.5 secs Computing kpt #: 127 total cpu time spent up to now is 48.8 secs Computing kpt #: 128 total cpu time spent up to now is 49.1 secs Computing kpt #: 129 total cpu time spent up to now is 49.5 secs Computing kpt #: 130 total cpu time spent up to now is 49.8 secs Computing kpt #: 131 total cpu time spent up to now is 50.1 secs Computing kpt #: 132 total cpu time spent up to now is 50.5 secs Computing kpt #: 133 total cpu time spent up to now is 50.8 secs Computing kpt #: 134 total cpu time spent up to now is 51.1 secs Computing kpt #: 135 total cpu time spent up to now is 51.5 secs Computing kpt #: 136 total cpu time spent up to now is 51.8 secs Computing kpt #: 137 total cpu time spent up to now is 52.1 secs Computing kpt #: 138 total cpu time spent up to now is 52.5 secs Computing kpt #: 139 total cpu time spent up to now is 52.8 secs Computing kpt #: 140 total cpu time spent up to now is 53.1 secs Computing kpt #: 141 total cpu time spent up to now is 53.5 secs Computing kpt #: 142 total cpu time spent up to now is 53.8 secs Computing kpt #: 143 total cpu time spent up to now is 54.1 secs Computing kpt #: 144 total cpu time spent up to now is 54.5 secs Computing kpt #: 145 total cpu time spent up to now is 54.8 secs Computing kpt #: 146 total cpu time spent up to now is 55.1 secs Computing kpt #: 147 total cpu time spent up to now is 55.4 secs Computing kpt #: 148 total cpu time spent up to now is 55.8 secs Computing kpt #: 149 total cpu time spent up to now is 56.1 secs Computing kpt #: 150 total cpu time spent up to now is 56.4 secs Computing kpt #: 151 total cpu time spent up to now is 56.7 secs Computing kpt #: 152 total cpu time spent up to now is 57.1 secs Computing kpt #: 153 total cpu time spent up to now is 57.4 secs Computing kpt #: 154 total cpu time spent up to now is 57.7 secs Computing kpt #: 155 total cpu time spent up to now is 58.1 secs Computing kpt #: 156 total cpu time spent up to now is 58.4 secs Computing kpt #: 157 total cpu time spent up to now is 58.7 secs Computing kpt #: 158 total cpu time spent up to now is 59.0 secs Computing kpt #: 159 total cpu time spent up to now is 59.4 secs Computing kpt #: 160 total cpu time spent up to now is 59.7 secs Computing kpt #: 161 total cpu time spent up to now is 60.0 secs Computing kpt #: 162 total cpu time spent up to now is 60.3 secs Computing kpt #: 163 total cpu time spent up to now is 60.7 secs Computing kpt #: 164 total cpu time spent up to now is 61.0 secs Computing kpt #: 165 total cpu time spent up to now is 61.3 secs Computing kpt #: 166 total cpu time spent up to now is 61.6 secs Computing kpt #: 167 total cpu time spent up to now is 62.0 secs Computing kpt #: 168 total cpu time spent up to now is 62.3 secs Computing kpt #: 169 total cpu time spent up to now is 62.6 secs Computing kpt #: 170 total cpu time spent up to now is 62.9 secs Computing kpt #: 171 total cpu time spent up to now is 63.3 secs Computing kpt #: 172 total cpu time spent up to now is 63.6 secs Computing kpt #: 173 total cpu time spent up to now is 64.0 secs Computing kpt #: 174 total cpu time spent up to now is 64.3 secs Computing kpt #: 175 total cpu time spent up to now is 64.7 secs Computing kpt #: 176 total cpu time spent up to now is 65.0 secs Computing kpt #: 177 total cpu time spent up to now is 65.4 secs Computing kpt #: 178 total cpu time spent up to now is 65.7 secs Computing kpt #: 179 total cpu time spent up to now is 66.1 secs Computing kpt #: 180 total cpu time spent up to now is 66.4 secs Computing kpt #: 181 total cpu time spent up to now is 66.8 secs Computing kpt #: 182 total cpu time spent up to now is 67.2 secs Computing kpt #: 183 total cpu time spent up to now is 67.5 secs Computing kpt #: 184 total cpu time spent up to now is 67.9 secs Computing kpt #: 185 total cpu time spent up to now is 68.3 secs Computing kpt #: 186 total cpu time spent up to now is 68.6 secs Computing kpt #: 187 total cpu time spent up to now is 69.0 secs Computing kpt #: 188 total cpu time spent up to now is 69.4 secs Computing kpt #: 189 total cpu time spent up to now is 69.7 secs Computing kpt #: 190 total cpu time spent up to now is 70.1 secs Computing kpt #: 191 total cpu time spent up to now is 70.5 secs Computing kpt #: 192 total cpu time spent up to now is 70.8 secs Computing kpt #: 193 total cpu time spent up to now is 71.2 secs Computing kpt #: 194 total cpu time spent up to now is 71.6 secs Computing kpt #: 195 total cpu time spent up to now is 71.9 secs Computing kpt #: 196 total cpu time spent up to now is 72.3 secs Computing kpt #: 197 total cpu time spent up to now is 72.7 secs Computing kpt #: 198 total cpu time spent up to now is 73.0 secs Computing kpt #: 199 total cpu time spent up to now is 74.2 secs Computing kpt #: 200 total cpu time spent up to now is 74.5 secs Computing kpt #: 201 total cpu time spent up to now is 74.9 secs Computing kpt #: 202 total cpu time spent up to now is 75.3 secs Computing kpt #: 203 total cpu time spent up to now is 75.6 secs Computing kpt #: 204 total cpu time spent up to now is 76.0 secs Computing kpt #: 205 total cpu time spent up to now is 76.3 secs Computing kpt #: 206 total cpu time spent up to now is 76.7 secs Computing kpt #: 207 total cpu time spent up to now is 77.0 secs Computing kpt #: 208 total cpu time spent up to now is 77.4 secs Computing kpt #: 209 total cpu time spent up to now is 77.7 secs Computing kpt #: 210 total cpu time spent up to now is 78.1 secs Computing kpt #: 211 total cpu time spent up to now is 78.5 secs Computing kpt #: 212 total cpu time spent up to now is 78.8 secs Computing kpt #: 213 total cpu time spent up to now is 79.2 secs Computing kpt #: 214 total cpu time spent up to now is 79.6 secs Computing kpt #: 215 total cpu time spent up to now is 80.0 secs Computing kpt #: 216 total cpu time spent up to now is 80.4 secs Computing kpt #: 217 total cpu time spent up to now is 80.8 secs Computing kpt #: 218 total cpu time spent up to now is 81.2 secs Computing kpt #: 219 total cpu time spent up to now is 81.5 secs Computing kpt #: 220 total cpu time spent up to now is 81.9 secs Computing kpt #: 221 total cpu time spent up to now is 82.3 secs Computing kpt #: 222 total cpu time spent up to now is 82.7 secs Computing kpt #: 223 total cpu time spent up to now is 83.1 secs Computing kpt #: 224 total cpu time spent up to now is 83.5 secs Computing kpt #: 225 total cpu time spent up to now is 83.8 secs Computing kpt #: 226 total cpu time spent up to now is 84.2 secs Computing kpt #: 227 total cpu time spent up to now is 84.6 secs Computing kpt #: 228 total cpu time spent up to now is 85.0 secs Computing kpt #: 229 total cpu time spent up to now is 85.3 secs Computing kpt #: 230 total cpu time spent up to now is 85.7 secs Computing kpt #: 231 total cpu time spent up to now is 86.1 secs Computing kpt #: 232 total cpu time spent up to now is 86.5 secs Computing kpt #: 233 total cpu time spent up to now is 86.8 secs Computing kpt #: 234 total cpu time spent up to now is 87.2 secs Computing kpt #: 235 total cpu time spent up to now is 87.6 secs Computing kpt #: 236 total cpu time spent up to now is 88.0 secs Computing kpt #: 237 total cpu time spent up to now is 88.3 secs Computing kpt #: 238 total cpu time spent up to now is 88.7 secs Computing kpt #: 239 total cpu time spent up to now is 89.1 secs Computing kpt #: 240 total cpu time spent up to now is 89.4 secs Computing kpt #: 241 total cpu time spent up to now is 89.8 secs Computing kpt #: 242 total cpu time spent up to now is 90.2 secs Computing kpt #: 243 total cpu time spent up to now is 90.6 secs Computing kpt #: 244 total cpu time spent up to now is 90.9 secs Computing kpt #: 245 total cpu time spent up to now is 91.3 secs Computing kpt #: 246 total cpu time spent up to now is 91.7 secs Computing kpt #: 247 total cpu time spent up to now is 92.1 secs Computing kpt #: 248 total cpu time spent up to now is 92.4 secs Computing kpt #: 249 total cpu time spent up to now is 92.8 secs Computing kpt #: 250 total cpu time spent up to now is 93.2 secs Computing kpt #: 251 total cpu time spent up to now is 93.6 secs Computing kpt #: 252 total cpu time spent up to now is 93.9 secs Computing kpt #: 253 total cpu time spent up to now is 94.3 secs Computing kpt #: 254 total cpu time spent up to now is 94.7 secs Computing kpt #: 255 total cpu time spent up to now is 95.1 secs Computing kpt #: 256 total cpu time spent up to now is 95.4 secs Computing kpt #: 257 total cpu time spent up to now is 95.8 secs Computing kpt #: 258 total cpu time spent up to now is 96.2 secs Computing kpt #: 259 total cpu time spent up to now is 96.6 secs Computing kpt #: 260 total cpu time spent up to now is 97.0 secs Computing kpt #: 261 total cpu time spent up to now is 97.4 secs Computing kpt #: 262 total cpu time spent up to now is 97.7 secs Computing kpt #: 263 total cpu time spent up to now is 98.1 secs Computing kpt #: 264 total cpu time spent up to now is 98.5 secs Computing kpt #: 265 total cpu time spent up to now is 98.9 secs Computing kpt #: 266 total cpu time spent up to now is 99.3 secs Computing kpt #: 267 total cpu time spent up to now is 99.7 secs Computing kpt #: 268 total cpu time spent up to now is 100.2 secs Computing kpt #: 269 total cpu time spent up to now is 100.6 secs Computing kpt #: 270 total cpu time spent up to now is 101.1 secs Computing kpt #: 271 total cpu time spent up to now is 101.5 secs Computing kpt #: 272 total cpu time spent up to now is 102.0 secs Computing kpt #: 273 total cpu time spent up to now is 102.4 secs Computing kpt #: 274 total cpu time spent up to now is 102.8 secs Computing kpt #: 275 total cpu time spent up to now is 103.2 secs Computing kpt #: 276 total cpu time spent up to now is 103.6 secs Computing kpt #: 277 total cpu time spent up to now is 103.9 secs Computing kpt #: 278 total cpu time spent up to now is 104.3 secs Computing kpt #: 279 total cpu time spent up to now is 104.6 secs Computing kpt #: 280 total cpu time spent up to now is 105.0 secs Computing kpt #: 281 total cpu time spent up to now is 105.3 secs Computing kpt #: 282 total cpu time spent up to now is 105.7 secs Computing kpt #: 283 total cpu time spent up to now is 106.0 secs Computing kpt #: 284 total cpu time spent up to now is 106.4 secs Computing kpt #: 285 total cpu time spent up to now is 106.7 secs Computing kpt #: 286 total cpu time spent up to now is 107.0 secs Computing kpt #: 287 total cpu time spent up to now is 107.4 secs Computing kpt #: 288 total cpu time spent up to now is 107.7 secs Computing kpt #: 289 total cpu time spent up to now is 108.1 secs Computing kpt #: 290 total cpu time spent up to now is 108.7 secs Computing kpt #: 291 total cpu time spent up to now is 109.0 secs Computing kpt #: 292 total cpu time spent up to now is 109.3 secs Computing kpt #: 293 total cpu time spent up to now is 109.7 secs Computing kpt #: 294 total cpu time spent up to now is 110.0 secs Computing kpt #: 295 total cpu time spent up to now is 110.4 secs Computing kpt #: 296 total cpu time spent up to now is 110.7 secs Computing kpt #: 297 total cpu time spent up to now is 111.1 secs Computing kpt #: 298 total cpu time spent up to now is 111.5 secs Computing kpt #: 299 total cpu time spent up to now is 111.9 secs Computing kpt #: 300 total cpu time spent up to now is 112.2 secs Computing kpt #: 301 total cpu time spent up to now is 112.6 secs Computing kpt #: 302 total cpu time spent up to now is 113.0 secs Computing kpt #: 303 total cpu time spent up to now is 113.3 secs Computing kpt #: 304 total cpu time spent up to now is 113.7 secs Computing kpt #: 305 total cpu time spent up to now is 114.1 secs Computing kpt #: 306 total cpu time spent up to now is 114.5 secs Computing kpt #: 307 total cpu time spent up to now is 114.8 secs Computing kpt #: 308 total cpu time spent up to now is 115.2 secs Computing kpt #: 309 total cpu time spent up to now is 115.6 secs Computing kpt #: 310 total cpu time spent up to now is 116.0 secs Computing kpt #: 311 total cpu time spent up to now is 116.3 secs Computing kpt #: 312 total cpu time spent up to now is 116.7 secs Computing kpt #: 313 total cpu time spent up to now is 117.1 secs ethr = 3.85E-08, avg # of iterations = 17.2 total cpu time spent up to now is 117.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3411 PWs) bands (ev): -10.1308 -10.1308 -9.4722 -9.4722 -3.5087 -3.5087 -3.4421 -3.4421 -2.9280 -2.9280 -2.7123 -2.7123 -2.6918 -2.6918 0.2592 0.2592 3.0322 3.0322 3.4926 3.4926 3.5331 3.5331 3.7440 3.7440 3.8111 3.8111 6.7213 6.7213 9.1509 9.1509 11.7020 11.7020 11.9753 11.9753 k = 0.0106-0.0154-0.0095 ( 3408 PWs) bands (ev): -10.1303 -10.1303 -9.4722 -9.4722 -3.5085 -3.5085 -3.4420 -3.4420 -2.9277 -2.9277 -2.7123 -2.7123 -2.6917 -2.6917 0.2597 0.2597 3.0300 3.0300 3.4828 3.4828 3.5368 3.5368 3.7416 3.7416 3.8111 3.8111 6.7271 6.7271 9.1559 9.1559 11.6992 11.6992 11.9719 11.9719 k = 0.0213-0.0308-0.0189 ( 3408 PWs) bands (ev): -10.1287 -10.1287 -9.4721 -9.4721 -3.5079 -3.5079 -3.4415 -3.4415 -2.9269 -2.9269 -2.7123 -2.7123 -2.6915 -2.6915 0.2611 0.2611 3.0234 3.0234 3.4599 3.4599 3.5417 3.5417 3.7347 3.7347 3.8110 3.8110 6.7444 6.7444 9.1707 9.1707 11.6899 11.6899 11.9632 11.9632 k = 0.0319-0.0461-0.0284 ( 3413 PWs) bands (ev): -10.1261 -10.1261 -9.4719 -9.4719 -3.5070 -3.5070 -3.4409 -3.4409 -2.9256 -2.9256 -2.7125 -2.7125 -2.6912 -2.6912 0.2633 0.2633 3.0121 3.0121 3.4291 3.4291 3.5428 3.5428 3.7244 3.7244 3.8102 3.8102 6.7728 6.7728 9.1951 9.1951 11.6716 11.6716 11.9531 11.9531 k = 0.0426-0.0615-0.0378 ( 3410 PWs) bands (ev): -10.1224 -10.1224 -9.4717 -9.4717 -3.5057 -3.5057 -3.4398 -3.4398 -2.9238 -2.9238 -2.7126 -2.7126 -2.6908 -2.6908 0.2665 0.2665 2.9958 2.9958 3.3923 3.3923 3.5384 3.5384 3.7119 3.7119 3.8083 3.8083 6.8116 6.8116 9.2288 9.2288 11.6415 11.6415 11.9466 11.9466 k = 0.0532-0.0769-0.0473 ( 3409 PWs) bands (ev): -10.1178 -10.1178 -9.4714 -9.4714 -3.5042 -3.5042 -3.4384 -3.4384 -2.9215 -2.9215 -2.7127 -2.7127 -2.6902 -2.6902 0.2706 0.2706 2.9741 2.9741 3.3509 3.3509 3.5282 3.5282 3.6980 3.6980 3.8054 3.8054 6.8600 6.8600 9.2714 9.2714 11.5982 11.5982 11.9472 11.9472 k = 0.0638-0.0923-0.0567 ( 3403 PWs) bands (ev): -10.1121 -10.1121 -9.4711 -9.4711 -3.5022 -3.5022 -3.4367 -3.4367 -2.9187 -2.9187 -2.7128 -2.7128 -2.6894 -2.6894 0.2756 0.2756 2.9464 2.9464 3.3059 3.3059 3.5119 3.5119 3.6835 3.6835 3.8015 3.8015 6.9170 6.9170 9.3221 9.3221 11.5433 11.5433 11.9559 11.9559 k = 0.0745-0.1077-0.0662 ( 3402 PWs) bands (ev): -10.1054 -10.1054 -9.4707 -9.4707 -3.5001 -3.5001 -3.4347 -3.4347 -2.9155 -2.9155 -2.7130 -2.7130 -2.6885 -2.6885 0.2814 0.2814 2.9121 2.9121 3.2585 3.2585 3.4897 3.4897 3.6689 3.6689 3.7971 3.7971 6.9816 6.9816 9.3804 9.3804 11.4797 11.4797 11.9721 11.9721 k = 0.0851-0.1230-0.0757 ( 3406 PWs) bands (ev): -10.0978 -10.0978 -9.4703 -9.4703 -3.4978 -3.4978 -3.4323 -3.4323 -2.9119 -2.9119 -2.7132 -2.7132 -2.6875 -2.6875 0.2880 0.2880 2.8709 2.8709 3.2097 3.2097 3.4619 3.4619 3.6544 3.6544 3.7922 3.7922 7.0525 7.0525 9.4453 9.4453 11.4105 11.4105 11.9946 11.9946 k = 0.0957-0.1384-0.0851 ( 3408 PWs) bands (ev): -10.0892 -10.0892 -9.4698 -9.4698 -3.4953 -3.4953 -3.4296 -3.4296 -2.9079 -2.9079 -2.7134 -2.7134 -2.6863 -2.6863 0.2954 0.2954 2.8227 2.8227 3.1600 3.1600 3.4294 3.4294 3.6401 3.6401 3.7870 3.7870 7.1287 7.1287 9.5158 9.5158 11.3390 11.3390 12.0224 12.0224 k = 0.1064-0.1538-0.0946 ( 3406 PWs) bands (ev): -10.0797 -10.0797 -9.4692 -9.4692 -3.4926 -3.4926 -3.4265 -3.4265 -2.9036 -2.9036 -2.7135 -2.7135 -2.6849 -2.6849 0.3035 0.3035 2.7679 2.7679 3.1097 3.1097 3.3933 3.3933 3.6261 3.6261 3.7816 3.7816 7.2089 7.2089 9.5908 9.5908 11.2678 11.2678 12.0544 12.0544 k = 0.1170-0.1692-0.1040 ( 3403 PWs) bands (ev): -10.0693 -10.0693 -9.4686 -9.4686 -3.4898 -3.4898 -3.4230 -3.4230 -2.8990 -2.8990 -2.7135 -2.7135 -2.6833 -2.6833 0.3122 0.3122 2.7072 2.7072 3.0584 3.0584 3.3546 3.3546 3.6123 3.6123 3.7758 3.7758 7.2921 7.2921 9.6689 9.6689 11.1994 11.1994 12.0899 12.0899 k = 0.1277-0.1846-0.1135 ( 3410 PWs) bands (ev): -10.0580 -10.0580 -9.4680 -9.4680 -3.4871 -3.4871 -3.4191 -3.4191 -2.8942 -2.8942 -2.7134 -2.7134 -2.6815 -2.6815 0.3216 0.3216 2.6417 2.6417 3.0056 3.0056 3.3144 3.3144 3.5985 3.5985 3.7697 3.7697 7.3770 7.3770 9.7482 9.7482 11.1364 11.1364 12.1284 12.1284 k = 0.1383-0.1999-0.1229 ( 3409 PWs) bands (ev): -10.0460 -10.0460 -9.4674 -9.4674 -3.4843 -3.4843 -3.4148 -3.4148 -2.8892 -2.8892 -2.7130 -2.7130 -2.6796 -2.6796 0.3314 0.3314 2.5724 2.5724 2.9508 2.9508 3.2736 3.2736 3.5849 3.5849 3.7631 3.7631 7.4627 7.4627 9.8269 9.8269 11.0814 11.0814 12.1692 12.1692 k = 0.1489-0.2153-0.1324 ( 3411 PWs) bands (ev): -10.0331 -10.0331 -9.4667 -9.4667 -3.4816 -3.4816 -3.4101 -3.4101 -2.8842 -2.8842 -2.7125 -2.7125 -2.6775 -2.6775 0.3417 0.3417 2.5004 2.5004 2.8936 2.8936 3.2329 3.2329 3.5713 3.5713 3.7560 3.7560 7.5479 7.5479 9.9022 9.9022 11.0375 11.0375 12.2119 12.2119 k = 0.1596-0.2307-0.1419 ( 3409 PWs) bands (ev): -10.0195 -10.0195 -9.4660 -9.4660 -3.4789 -3.4789 -3.4049 -3.4049 -2.8791 -2.8791 -2.7116 -2.7116 -2.6753 -2.6753 0.3523 0.3523 2.4267 2.4267 2.8339 2.8339 3.1928 3.1928 3.5576 3.5576 3.7483 3.7483 7.6315 7.6315 9.9711 9.9711 11.0080 11.0080 12.2559 12.2559 k = 0.1702-0.2461-0.1513 ( 3409 PWs) bands (ev): -10.0053 -10.0053 -9.4653 -9.4653 -3.4763 -3.4763 -3.3995 -3.3995 -2.8742 -2.8742 -2.7103 -2.7103 -2.6729 -2.6729 0.3630 0.3630 2.3521 2.3521 2.7719 2.7719 3.1536 3.1536 3.5439 3.5439 3.7401 3.7401 7.7124 7.7124 10.0305 10.0305 10.9962 10.9962 12.3008 12.3008 k = 0.1809-0.2615-0.1608 ( 3406 PWs) bands (ev): -9.9903 -9.9903 -9.4646 -9.4646 -3.4739 -3.4739 -3.3936 -3.3936 -2.8693 -2.8693 -2.7085 -2.7085 -2.6704 -2.6704 0.3738 0.3738 2.2774 2.2774 2.7079 2.7079 3.1153 3.1153 3.5301 3.5301 3.7311 3.7311 7.7896 7.7896 10.0777 10.0777 11.0048 11.0048 12.3461 12.3461 k = 0.1915-0.2768-0.1702 ( 3403 PWs) bands (ev): -9.9748 -9.9748 -9.4639 -9.4639 -3.4716 -3.4716 -3.3875 -3.3875 -2.8648 -2.8648 -2.7062 -2.7062 -2.6678 -2.6678 0.3845 0.3845 2.2031 2.2031 2.6424 2.6424 3.0779 3.0779 3.5161 3.5161 3.7216 3.7216 7.8619 7.8619 10.1118 10.1118 11.0348 11.0348 12.3912 12.3912 k = 0.2021-0.2922-0.1797 ( 3399 PWs) bands (ev): -9.9588 -9.9588 -9.4632 -9.4632 -3.4694 -3.4694 -3.3810 -3.3810 -2.8605 -2.8605 -2.7033 -2.7033 -2.6651 -2.6651 0.3948 0.3948 2.1298 2.1298 2.5762 2.5762 3.0414 3.0414 3.5020 3.5020 3.7114 3.7114 7.9285 7.9285 10.1340 10.1340 11.0845 11.0845 12.4358 12.4358 k = 0.2128-0.3076-0.1891 ( 3402 PWs) bands (ev): -9.9423 -9.9423 -9.4625 -9.4625 -3.4674 -3.4674 -3.3744 -3.3744 -2.8568 -2.8568 -2.6998 -2.6998 -2.6623 -2.6623 0.4046 0.4046 2.0579 2.0579 2.5098 2.5098 3.0057 3.0057 3.4875 3.4875 3.7005 3.7005 7.9883 7.9883 10.1474 10.1474 11.1508 11.1508 12.4794 12.4794 k = 0.2234-0.3230-0.1986 ( 3399 PWs) bands (ev): -9.9253 -9.9253 -9.4619 -9.4619 -3.4655 -3.4655 -3.3675 -3.3675 -2.8534 -2.8534 -2.6955 -2.6955 -2.6594 -2.6594 0.4137 0.4137 1.9877 1.9877 2.4440 2.4440 2.9707 2.9707 3.4727 3.4727 3.6891 3.6891 8.0408 8.0408 10.1554 10.1554 11.2293 11.2293 12.5215 12.5215 k = 0.2340-0.3383-0.2080 ( 3388 PWs) bands (ev): -9.9080 -9.9080 -9.4613 -9.4613 -3.4638 -3.4638 -3.3604 -3.3604 -2.8506 -2.8506 -2.6905 -2.6905 -2.6564 -2.6564 0.4218 0.4218 1.9195 1.9195 2.3795 2.3795 2.9365 2.9365 3.4574 3.4574 3.6771 3.6771 8.0854 8.0854 10.1612 10.1612 11.3159 11.3159 12.5619 12.5619 k = 0.2447-0.3537-0.2175 ( 3389 PWs) bands (ev): -9.8905 -9.8905 -9.4607 -9.4607 -3.4623 -3.4623 -3.3533 -3.3533 -2.8483 -2.8483 -2.6849 -2.6849 -2.6534 -2.6534 0.4287 0.4287 1.8534 1.8534 2.3170 2.3170 2.9029 2.9029 3.4416 3.4416 3.6646 3.6646 8.1217 8.1217 10.1673 10.1673 11.4070 11.4070 12.6002 12.6002 k = 0.2553-0.3691-0.2270 ( 3389 PWs) bands (ev): -9.8726 -9.8726 -9.4603 -9.4603 -3.4609 -3.4609 -3.3462 -3.3462 -2.8464 -2.8464 -2.6788 -2.6788 -2.6503 -2.6503 0.4341 0.4341 1.7895 1.7895 2.2572 2.2572 2.8701 2.8701 3.4252 3.4252 3.6518 3.6518 8.1499 8.1499 10.1749 10.1749 11.4993 11.4993 12.6361 12.6361 k = 0.2660-0.3845-0.2364 ( 3387 PWs) bands (ev): -9.8547 -9.8547 -9.4599 -9.4599 -3.4596 -3.4596 -3.3391 -3.3391 -2.8450 -2.8450 -2.6721 -2.6721 -2.6471 -2.6471 0.4378 0.4378 1.7278 1.7278 2.2009 2.2009 2.8381 2.8381 3.4081 3.4081 3.6386 3.6386 8.1703 8.1703 10.1847 10.1847 11.5902 11.5902 12.6695 12.6695 k = 0.2766-0.3999-0.2459 ( 3385 PWs) bands (ev): -9.8366 -9.8366 -9.4596 -9.4596 -3.4586 -3.4586 -3.3320 -3.3320 -2.8441 -2.8441 -2.6651 -2.6651 -2.6436 -2.6436 0.4397 0.4397 1.6684 1.6684 2.1488 2.1488 2.8068 2.8068 3.3901 3.3901 3.6254 3.6254 8.1832 8.1832 10.1966 10.1966 11.6772 11.6772 12.7000 12.7000 k = 0.2872-0.4152-0.2553 ( 3385 PWs) bands (ev): -9.8185 -9.8185 -9.4594 -9.4594 -3.4576 -3.4576 -3.3251 -3.3251 -2.8435 -2.8435 -2.6580 -2.6580 -2.6399 -2.6399 0.4395 0.4395 1.6109 1.6109 2.1015 2.1015 2.7765 2.7765 3.3711 3.3711 3.6121 3.6121 8.1896 8.1896 10.2103 10.2103 11.7581 11.7581 12.7275 12.7275 k = 0.2979-0.4306-0.2648 ( 3381 PWs) bands (ev): -9.8005 -9.8005 -9.4593 -9.4593 -3.4567 -3.4567 -3.3183 -3.3183 -2.8433 -2.8433 -2.6511 -2.6511 -2.6356 -2.6356 0.4372 0.4372 1.5552 1.5552 2.0597 2.0597 2.7471 2.7471 3.3511 3.3511 3.5989 3.5989 8.1902 8.1902 10.2251 10.2251 11.8309 11.8309 12.7521 12.7521 k = 0.3085-0.4460-0.2742 ( 3385 PWs) bands (ev): -9.7826 -9.7826 -9.4593 -9.4593 -3.4561 -3.4561 -3.3117 -3.3117 -2.8433 -2.8433 -2.6452 -2.6452 -2.6302 -2.6302 0.4328 0.4328 1.5012 1.5012 2.0238 2.0238 2.7188 2.7188 3.3300 3.3300 3.5859 3.5859 8.1859 8.1859 10.2402 10.2402 11.8941 11.8941 12.7735 12.7735 k = 0.3191-0.4614-0.2837 ( 3382 PWs) bands (ev): -9.7648 -9.7648 -9.4595 -9.4595 -3.4555 -3.4555 -3.3054 -3.3054 -2.8435 -2.8435 -2.6404 -2.6404 -2.6235 -2.6235 0.4264 0.4264 1.4488 1.4488 1.9941 1.9941 2.6917 2.6917 3.3078 3.3078 3.5734 3.5734 8.1777 8.1777 10.2549 10.2549 11.9465 11.9465 12.7915 12.7915 k = 0.3298-0.4768-0.2932 ( 3384 PWs) bands (ev): -9.7474 -9.7474 -9.4599 -9.4599 -3.4550 -3.4550 -3.2994 -3.2994 -2.8438 -2.8438 -2.6366 -2.6366 -2.6158 -2.6158 0.4181 0.4181 1.3979 1.3979 1.9707 1.9707 2.6658 2.6658 3.2844 3.2844 3.5613 3.5613 8.1664 8.1664 10.2684 10.2684 11.9877 11.9877 12.8044 12.8044 k = 0.3404-0.4921-0.3026 ( 3380 PWs) bands (ev): -9.7302 -9.7302 -9.4604 -9.4604 -3.4545 -3.4545 -3.2936 -3.2936 -2.8442 -2.8442 -2.6334 -2.6334 -2.6076 -2.6076 0.4081 0.4081 1.3484 1.3484 1.9534 1.9534 2.6412 2.6412 3.2598 3.2598 3.5498 3.5498 8.1527 8.1527 10.2801 10.2801 12.0177 12.0177 12.8065 12.8065 k = 0.3511-0.5075-0.3121 ( 3378 PWs) bands (ev): -9.7135 -9.7135 -9.4611 -9.4611 -3.4542 -3.4542 -3.2881 -3.2881 -2.8447 -2.8447 -2.6307 -2.6307 -2.5992 -2.5992 0.3967 0.3967 1.3007 1.3007 1.9419 1.9419 2.6181 2.6181 3.2343 3.2343 3.5390 3.5390 8.1376 8.1376 10.2898 10.2898 12.0377 12.0377 12.7915 12.7915 k = 0.3617-0.5229-0.3215 ( 3380 PWs) bands (ev): -9.6973 -9.6973 -9.4620 -9.4620 -3.4540 -3.4540 -3.2831 -3.2831 -2.8452 -2.8452 -2.6283 -2.6283 -2.5908 -2.5908 0.3843 0.3843 1.2547 1.2547 1.9358 1.9358 2.5966 2.5966 3.2078 3.2078 3.5288 3.5288 8.1214 8.1214 10.2972 10.2972 12.0490 12.0490 12.7676 12.7676 k = 0.3723-0.5383-0.3310 ( 3380 PWs) bands (ev): -9.6816 -9.6816 -9.4632 -9.4632 -3.4539 -3.4539 -3.2784 -3.2784 -2.8458 -2.8458 -2.6260 -2.6260 -2.5825 -2.5825 0.3711 0.3711 1.2109 1.2109 1.9345 1.9345 2.5768 2.5768 3.1805 3.1805 3.5195 3.5195 8.1049 8.1049 10.3023 10.3023 12.0533 12.0533 12.7415 12.7415 k = 0.3830-0.5537-0.3404 ( 3378 PWs) bands (ev): -9.6665 -9.6665 -9.4646 -9.4646 -3.4538 -3.4538 -3.2741 -3.2741 -2.8463 -2.8463 -2.6240 -2.6240 -2.5744 -2.5744 0.3577 0.3577 1.1693 1.1693 1.9372 1.9372 2.5587 2.5587 3.1528 3.1528 3.5108 3.5108 8.0884 8.0884 10.3051 10.3051 12.0524 12.0524 12.7157 12.7157 k = 0.3936-0.5690-0.3499 ( 3372 PWs) bands (ev): -9.6521 -9.6521 -9.4662 -9.4662 -3.4537 -3.4537 -3.2702 -3.2702 -2.8467 -2.8467 -2.6222 -2.6222 -2.5668 -2.5668 0.3443 0.3443 1.1303 1.1303 1.9432 1.9432 2.5425 2.5425 3.1248 3.1248 3.5030 3.5030 8.0723 8.0723 10.3060 10.3060 12.0479 12.0479 12.6910 12.6910 k = 0.4043-0.5844-0.3594 ( 3372 PWs) bands (ev): -9.6384 -9.6384 -9.4680 -9.4680 -3.4537 -3.4537 -3.2667 -3.2667 -2.8472 -2.8472 -2.6205 -2.6205 -2.5596 -2.5596 0.3312 0.3312 1.0941 1.0941 1.9518 1.9518 2.5283 2.5283 3.0970 3.0970 3.4959 3.4959 8.0571 8.0571 10.3052 10.3052 12.0410 12.0410 12.6679 12.6679 k = 0.4149-0.5998-0.3688 ( 3375 PWs) bands (ev): -9.6256 -9.6256 -9.4700 -9.4700 -3.4538 -3.4538 -3.2636 -3.2636 -2.8475 -2.8475 -2.6191 -2.6191 -2.5529 -2.5529 0.3187 0.3187 1.0611 1.0611 1.9622 1.9622 2.5160 2.5160 3.0697 3.0697 3.4896 3.4896 8.0428 8.0428 10.3030 10.3030 12.0330 12.0330 12.6466 12.6466 k = 0.4255-0.6152-0.3783 ( 3374 PWs) bands (ev): -9.6137 -9.6137 -9.4723 -9.4723 -3.4538 -3.4538 -3.2609 -3.2609 -2.8478 -2.8478 -2.6178 -2.6178 -2.5469 -2.5469 0.3072 0.3072 1.0313 1.0313 1.9736 1.9736 2.5058 2.5058 3.0434 3.0434 3.4840 3.4840 8.0298 8.0298 10.2999 10.2999 12.0246 12.0246 12.6273 12.6273 k = 0.4362-0.6306-0.3877 ( 3375 PWs) bands (ev): -9.6028 -9.6028 -9.4747 -9.4747 -3.4539 -3.4539 -3.2586 -3.2586 -2.8481 -2.8481 -2.6167 -2.6167 -2.5415 -2.5415 0.2968 0.2968 1.0051 1.0051 1.9853 1.9853 2.4976 2.4976 3.0186 3.0186 3.4793 3.4793 8.0182 8.0182 10.2962 10.2962 12.0165 12.0165 12.6102 12.6102 k = 0.4468-0.6459-0.3972 ( 3367 PWs) bands (ev): -9.5930 -9.5930 -9.4772 -9.4772 -3.4539 -3.4539 -3.2566 -3.2566 -2.8483 -2.8483 -2.6157 -2.6157 -2.5367 -2.5367 0.2876 0.2876 0.9826 0.9826 1.9966 1.9966 2.4913 2.4913 2.9960 2.9960 3.4752 3.4752 8.0082 8.0082 10.2925 10.2925 12.0093 12.0093 12.5954 12.5954 k = 0.4574-0.6613-0.4066 ( 3367 PWs) bands (ev): -9.5846 -9.5846 -9.4796 -9.4796 -3.4540 -3.4540 -3.2550 -3.2550 -2.8485 -2.8485 -2.6149 -2.6149 -2.5329 -2.5329 0.2800 0.2800 0.9640 0.9640 2.0067 2.0067 2.4867 2.4867 2.9762 2.9762 3.4719 3.4719 7.9999 7.9999 10.2888 10.2888 12.0030 12.0030 12.5831 12.5831 k = 0.4681-0.6767-0.4161 ( 3368 PWs) bands (ev): -9.5776 -9.5776 -9.4819 -9.4819 -3.4540 -3.4540 -3.2538 -3.2538 -2.8486 -2.8486 -2.6143 -2.6143 -2.5298 -2.5298 0.2739 0.2739 0.9493 0.9493 2.0152 2.0152 2.4836 2.4836 2.9599 2.9599 3.4694 3.4694 7.9933 7.9933 10.2857 10.2857 11.9979 11.9979 12.5733 12.5733 k = 0.4787-0.6921-0.4256 ( 3364 PWs) bands (ev): -9.5723 -9.5723 -9.4837 -9.4837 -3.4541 -3.4541 -3.2530 -3.2530 -2.8487 -2.8487 -2.6138 -2.6138 -2.5276 -2.5276 0.2695 0.2695 0.9388 0.9388 2.0216 2.0216 2.4817 2.4817 2.9476 2.9476 3.4676 3.4676 7.9886 7.9886 10.2833 10.2833 11.9943 11.9943 12.5663 12.5663 k = 0.4894-0.7075-0.4350 ( 3368 PWs) bands (ev): -9.5691 -9.5691 -9.4850 -9.4850 -3.4541 -3.4541 -3.2525 -3.2525 -2.8488 -2.8488 -2.6136 -2.6136 -2.5262 -2.5262 0.2668 0.2668 0.9324 0.9324 2.0256 2.0256 2.4806 2.4806 2.9400 2.9400 3.4665 3.4665 7.9857 7.9857 10.2818 10.2818 11.9920 11.9920 12.5620 12.5620 k = 0.5000-0.7228-0.4445 ( 3368 PWs) bands (ev): -9.5680 -9.5680 -9.4854 -9.4854 -3.4541 -3.4541 -3.2523 -3.2523 -2.8488 -2.8488 -2.6135 -2.6135 -2.5258 -2.5258 0.2659 0.2659 0.9303 0.9303 2.0269 2.0269 2.4803 2.4803 2.9374 2.9374 3.4661 3.4661 7.9847 7.9847 10.2812 10.2812 11.9913 11.9913 12.5606 12.5606 k = 0.5000-0.7228-0.4445 ( 3368 PWs) bands (ev): -9.5680 -9.5680 -9.4854 -9.4854 -3.4541 -3.4541 -3.2523 -3.2523 -2.8488 -2.8488 -2.6135 -2.6135 -2.5258 -2.5258 0.2659 0.2659 0.9303 0.9303 2.0269 2.0269 2.4803 2.4803 2.9374 2.9374 3.4661 3.4661 7.9847 7.9847 10.2812 10.2812 11.9913 11.9913 12.5606 12.5606 k = 0.5000-0.7121-0.4619 ( 3368 PWs) bands (ev): -9.5678 -9.5678 -9.4854 -9.4854 -3.4539 -3.4539 -3.2524 -3.2524 -2.8485 -2.8485 -2.6136 -2.6136 -2.5260 -2.5260 0.2661 0.2661 0.9315 0.9315 2.0261 2.0261 2.4751 2.4751 2.9404 2.9404 3.4645 3.4645 7.9874 7.9874 10.2867 10.2867 11.9901 11.9901 12.5626 12.5626 k = 0.5000-0.7014-0.4793 ( 3366 PWs) bands (ev): -9.5672 -9.5672 -9.4853 -9.4853 -3.4531 -3.4531 -3.2526 -3.2526 -2.8476 -2.8476 -2.6138 -2.6138 -2.5265 -2.5265 0.2665 0.2665 0.9349 0.9349 2.0235 2.0235 2.4601 2.4601 2.9489 2.9489 3.4596 3.4596 7.9952 7.9952 10.3031 10.3031 11.9865 11.9865 12.5687 12.5687 k = 0.5000-0.6907-0.4968 ( 3370 PWs) bands (ev): -9.5662 -9.5662 -9.4852 -9.4852 -3.4519 -3.4519 -3.2530 -3.2530 -2.8461 -2.8461 -2.6142 -2.6142 -2.5275 -2.5275 0.2671 0.2671 0.9406 0.9406 2.0192 2.0192 2.4363 2.4363 2.9617 2.9617 3.4517 3.4517 8.0080 8.0080 10.3302 10.3302 11.9805 11.9805 12.5789 12.5789 k = 0.5000-0.6800-0.5142 ( 3374 PWs) bands (ev): -9.5648 -9.5648 -9.4851 -9.4851 -3.4503 -3.4503 -3.2535 -3.2535 -2.8441 -2.8441 -2.6147 -2.6147 -2.5288 -2.5288 0.2680 0.2680 0.9485 0.9485 2.0131 2.0131 2.4052 2.4052 2.9777 2.9777 3.4410 3.4410 8.0255 8.0255 10.3677 10.3677 11.9722 11.9722 12.5934 12.5934 k = 0.5000-0.6692-0.5316 ( 3382 PWs) bands (ev): -9.5631 -9.5631 -9.4850 -9.4850 -3.4481 -3.4481 -3.2543 -3.2543 -2.8415 -2.8415 -2.6154 -2.6154 -2.5305 -2.5305 0.2690 0.2690 0.9587 0.9587 2.0050 2.0050 2.3685 2.3685 2.9955 2.9955 3.4279 3.4279 8.0471 8.0471 10.4151 10.4151 11.9616 11.9616 12.6120 12.6120 k = 0.5000-0.6585-0.5491 ( 3374 PWs) bands (ev): -9.5610 -9.5610 -9.4848 -9.4848 -3.4455 -3.4455 -3.2551 -3.2551 -2.8382 -2.8382 -2.6161 -2.6161 -2.5324 -2.5324 0.2703 0.2703 0.9710 0.9710 1.9948 1.9948 2.3274 2.3274 3.0143 3.0143 3.4129 3.4129 8.0724 8.0724 10.4719 10.4719 11.9490 11.9490 12.6347 12.6347 k = 0.5000-0.6478-0.5665 ( 3378 PWs) bands (ev): -9.5586 -9.5586 -9.4846 -9.4846 -3.4424 -3.4424 -3.2561 -3.2561 -2.8345 -2.8345 -2.6170 -2.6170 -2.5347 -2.5347 0.2716 0.2716 0.9855 0.9855 1.9823 1.9823 2.2830 2.2830 3.0331 3.0331 3.3966 3.3966 8.1007 8.1007 10.5373 10.5373 11.9345 11.9345 12.6330 12.6330 k = 0.5000-0.6371-0.5839 ( 3382 PWs) bands (ev): -9.5558 -9.5558 -9.4844 -9.4844 -3.4389 -3.4389 -3.2573 -3.2573 -2.8303 -2.8303 -2.6181 -2.6181 -2.5374 -2.5374 0.2731 0.2731 1.0020 1.0020 1.9675 1.9675 2.2363 2.2363 3.0515 3.0515 3.3796 3.3796 8.1312 8.1312 10.6103 10.6103 11.9185 11.9185 12.5667 12.5667 k = 0.5000-0.6264-0.6014 ( 3374 PWs) bands (ev): -9.5528 -9.5528 -9.4842 -9.4842 -3.4350 -3.4350 -3.2586 -3.2586 -2.8255 -2.8255 -2.6191 -2.6191 -2.5403 -2.5403 0.2745 0.2745 1.0205 1.0205 1.9501 1.9501 2.1880 2.1880 3.0691 3.0691 3.3625 3.3625 8.1632 8.1632 10.6899 10.6899 11.9016 11.9016 12.4963 12.4963 k = 0.5000-0.6156-0.6188 ( 3376 PWs) bands (ev): -9.5495 -9.5495 -9.4840 -9.4840 -3.4307 -3.4307 -3.2602 -3.2602 -2.8202 -2.8202 -2.6203 -2.6203 -2.5435 -2.5435 0.2759 0.2759 1.0410 1.0410 1.9301 1.9301 2.1388 2.1388 3.0855 3.0855 3.3461 3.3461 8.1958 8.1958 10.7746 10.7746 11.8846 11.8846 12.4249 12.4249 k = 0.5000-0.6049-0.6362 ( 3376 PWs) bands (ev): -9.5459 -9.5459 -9.4838 -9.4838 -3.4260 -3.4260 -3.2619 -3.2619 -2.8146 -2.8146 -2.6216 -2.6216 -2.5469 -2.5469 0.2772 0.2772 1.0632 1.0632 1.9075 1.9075 2.0894 2.0894 3.1006 3.1006 3.3309 3.3309 8.2282 8.2282 10.8622 10.8622 11.8690 11.8690 12.3538 12.3538 k = 0.5000-0.5942-0.6537 ( 3380 PWs) bands (ev): -9.5422 -9.5422 -9.4836 -9.4836 -3.4211 -3.4211 -3.2639 -3.2639 -2.8085 -2.8085 -2.6230 -2.6230 -2.5507 -2.5507 0.2782 0.2782 1.0871 1.0871 1.8823 1.8823 2.0402 2.0402 3.1140 3.1140 3.3176 3.3176 8.2595 8.2595 10.9502 10.9502 11.8567 11.8567 12.2841 12.2841 k = 0.5000-0.5835-0.6711 ( 3378 PWs) bands (ev): -9.5383 -9.5383 -9.4834 -9.4834 -3.4158 -3.4158 -3.2660 -3.2660 -2.8021 -2.8021 -2.6243 -2.6243 -2.5546 -2.5546 0.2789 0.2789 1.1126 1.1126 1.8548 1.8548 1.9916 1.9916 3.1256 3.1256 3.3068 3.3068 8.2891 8.2891 11.0346 11.0346 11.8508 11.8508 12.2168 12.2168 k = 0.5000-0.5728-0.6885 ( 3376 PWs) bands (ev): -9.5342 -9.5342 -9.4833 -9.4833 -3.4103 -3.4103 -3.2684 -3.2684 -2.7954 -2.7954 -2.6257 -2.6257 -2.5587 -2.5587 0.2791 0.2791 1.1395 1.1395 1.8254 1.8254 1.9441 1.9441 3.1353 3.1353 3.2990 3.2990 8.3160 8.3160 11.1102 11.1102 11.8554 11.8554 12.1529 12.1529 k = 0.5000-0.5620-0.7060 ( 3374 PWs) bands (ev): -9.5301 -9.5301 -9.4832 -9.4832 -3.4045 -3.4045 -3.2709 -3.2709 -2.7885 -2.7885 -2.6271 -2.6271 -2.5629 -2.5629 0.2788 0.2788 1.1674 1.1674 1.7947 1.7947 1.8977 1.8977 3.1431 3.1431 3.2943 3.2943 8.3399 8.3399 11.1710 11.1710 11.8747 11.8747 12.0945 12.0945 k = 0.5000-0.5513-0.7234 ( 3378 PWs) bands (ev): -9.5259 -9.5259 -9.4831 -9.4831 -3.3987 -3.3987 -3.2736 -3.2736 -2.7814 -2.7814 -2.6285 -2.6285 -2.5673 -2.5673 0.2779 0.2779 1.1962 1.1962 1.7635 1.7635 1.8527 1.8527 3.1492 3.1492 3.2927 3.2927 8.3600 8.3600 11.2115 11.2115 11.9066 11.9066 12.0486 12.0486 k = 0.5000-0.5406-0.7408 ( 3378 PWs) bands (ev): -9.5217 -9.5217 -9.4831 -9.4831 -3.3926 -3.3926 -3.2766 -3.2766 -2.7742 -2.7742 -2.6299 -2.6299 -2.5718 -2.5718 0.2761 0.2761 1.2253 1.2253 1.7325 1.7325 1.8094 1.8094 3.1540 3.1540 3.2939 3.2939 8.3760 8.3760 11.2302 11.2302 11.9208 11.9208 12.0470 12.0470 k = 0.5000-0.5299-0.7583 ( 3374 PWs) bands (ev): -9.5175 -9.5175 -9.4831 -9.4831 -3.3865 -3.3865 -3.2797 -3.2797 -2.7670 -2.7670 -2.6312 -2.6312 -2.5762 -2.5762 0.2734 0.2734 1.2541 1.2541 1.7026 1.7026 1.7683 1.7683 3.1580 3.1580 3.2974 3.2974 8.3876 8.3876 11.2293 11.2293 11.8910 11.8910 12.1130 12.1130 k = 0.5000-0.5192-0.7757 ( 3372 PWs) bands (ev): -9.5134 -9.5134 -9.4833 -9.4833 -3.3803 -3.3803 -3.2829 -3.2829 -2.7598 -2.7598 -2.6325 -2.6325 -2.5807 -2.5807 0.2698 0.2698 1.2817 1.2817 1.6741 1.6741 1.7306 1.7306 3.1618 3.1618 3.3025 3.3025 8.3948 8.3948 11.2134 11.2134 11.8484 11.8484 12.2104 12.2104 k = 0.5000-0.5084-0.7931 ( 3374 PWs) bands (ev): -9.5095 -9.5095 -9.4835 -9.4835 -3.3742 -3.3742 -3.2863 -3.2863 -2.7530 -2.7530 -2.6336 -2.6336 -2.5851 -2.5851 0.2651 0.2651 1.3066 1.3066 1.6469 1.6469 1.6986 1.6986 3.1657 3.1657 3.3088 3.3088 8.3975 8.3975 11.1869 11.1869 11.8054 11.8054 12.3215 12.3215 k = 0.5000-0.4977-0.8106 ( 3374 PWs) bands (ev): -9.5057 -9.5057 -9.4838 -9.4838 -3.3682 -3.3682 -3.2899 -3.2899 -2.7464 -2.7464 -2.6345 -2.6345 -2.5894 -2.5894 0.2593 0.2593 1.3268 1.3268 1.6205 1.6205 1.6754 1.6754 3.1701 3.1701 3.3158 3.3158 8.3958 8.3958 11.1532 11.1532 11.7643 11.7643 12.4396 12.4396 k = 0.5000-0.4870-0.8280 ( 3378 PWs) bands (ev): -9.5021 -9.5021 -9.4842 -9.4842 -3.3624 -3.3624 -3.2935 -3.2935 -2.7404 -2.7404 -2.6352 -2.6352 -2.5936 -2.5936 0.2523 0.2523 1.3397 1.3397 1.5956 1.5956 1.6635 1.6635 3.1750 3.1750 3.3233 3.3233 8.3901 8.3901 11.1148 11.1148 11.7258 11.7258 12.5602 12.5602 k = 0.5000-0.4763-0.8454 ( 3380 PWs) bands (ev): -9.4989 -9.4989 -9.4847 -9.4847 -3.3568 -3.3568 -3.2972 -3.2972 -2.7350 -2.7350 -2.6356 -2.6356 -2.5976 -2.5976 0.2443 0.2443 1.3427 1.3427 1.5745 1.5745 1.6637 1.6637 3.1804 3.1804 3.3309 3.3309 8.3805 8.3805 11.0735 11.0735 11.6900 11.6900 12.6797 12.6797 k = 0.5000-0.4656-0.8629 ( 3392 PWs) bands (ev): -9.4960 -9.4960 -9.4853 -9.4853 -3.3518 -3.3518 -3.3007 -3.3007 -2.7305 -2.7305 -2.6356 -2.6356 -2.6013 -2.6013 0.2353 0.2353 1.3349 1.3349 1.5589 1.5589 1.6754 1.6754 3.1863 3.1863 3.3385 3.3385 8.3676 8.3676 11.0306 11.0306 11.6568 11.6568 12.7937 12.7937 k = 0.5000-0.4548-0.8803 ( 3392 PWs) bands (ev): -9.4934 -9.4934 -9.4860 -9.4860 -3.3474 -3.3474 -3.3039 -3.3039 -2.7268 -2.7268 -2.6351 -2.6351 -2.6046 -2.6046 0.2254 0.2254 1.3178 1.3178 1.5494 1.5494 1.6971 1.6971 3.1926 3.1926 3.3460 3.3460 8.3518 8.3518 10.9870 10.9870 11.6261 11.6261 12.8954 12.8954 k = 0.5000-0.4441-0.8977 ( 3394 PWs) bands (ev): -9.4915 -9.4915 -9.4867 -9.4867 -3.3439 -3.3439 -3.3065 -3.3065 -2.7243 -2.7243 -2.6343 -2.6343 -2.6074 -2.6074 0.2148 0.2148 1.2946 1.2946 1.5454 1.5454 1.7263 1.7263 3.1990 3.1990 3.3534 3.3534 8.3335 8.3335 10.9436 10.9436 11.5977 11.5977 12.9678 12.9678 k = 0.5000-0.4334-0.9152 ( 3396 PWs) bands (ev): -9.4904 -9.4904 -9.4871 -9.4871 -3.3418 -3.3418 -3.3081 -3.3081 -2.7228 -2.7228 -2.6333 -2.6333 -2.6097 -2.6097 0.2037 0.2037 1.2680 1.2680 1.5463 1.5463 1.7611 1.7611 3.2055 3.2055 3.3605 3.3605 8.3134 8.3134 10.9011 10.9011 11.5714 11.5714 12.9817 12.9817 k = 0.5000-0.4227-0.9326 ( 3396 PWs) bands (ev): -9.4905 -9.4905 -9.4870 -9.4870 -3.3414 -3.3414 -3.3084 -3.3084 -2.7225 -2.7225 -2.6323 -2.6323 -2.6111 -2.6111 0.1922 0.1922 1.2403 1.2403 1.5515 1.5515 1.7999 1.7999 3.2119 3.2119 3.3674 3.3674 8.2919 8.2919 10.8600 10.8600 11.5471 11.5471 12.9463 12.9463 k = 0.5000-0.4120-0.9500 ( 3392 PWs) bands (ev): -9.4915 -9.4915 -9.4867 -9.4867 -3.3427 -3.3427 -3.3073 -3.3073 -2.7231 -2.7231 -2.6317 -2.6317 -2.6114 -2.6114 0.1807 0.1807 1.2130 1.2130 1.5607 1.5607 1.8415 1.8415 3.2180 3.2180 3.3740 3.3740 8.2694 8.2694 10.8207 10.8207 11.5245 11.5245 12.8926 12.8926 k = 0.5000-0.4012-0.9675 ( 3390 PWs) bands (ev): -9.4929 -9.4929 -9.4867 -9.4867 -3.3454 -3.3454 -3.3053 -3.3053 -2.7246 -2.7246 -2.6320 -2.6320 -2.6105 -2.6105 0.1694 0.1694 1.1870 1.1870 1.5737 1.5737 1.8851 1.8851 3.2235 3.2235 3.3802 3.3802 8.2466 8.2466 10.7838 10.7838 11.5035 11.5035 12.8335 12.8335 k = 0.5000-0.3905-0.9849 ( 3390 PWs) bands (ev): -9.4946 -9.4946 -9.4873 -9.4873 -3.3491 -3.3491 -3.3029 -3.3029 -2.7269 -2.7269 -2.6330 -2.6330 -2.6085 -2.6085 0.1585 0.1585 1.1632 1.1632 1.5902 1.5902 1.9303 1.9303 3.2284 3.2284 3.3861 3.3861 8.2237 8.2237 10.7496 10.7496 11.4841 11.4841 12.7733 12.7733 k = 0.8110-0.2935-0.7930 ( 3390 PWs) bands (ev): -9.4946 -9.4946 -9.4873 -9.4873 -3.3491 -3.3491 -3.3029 -3.3029 -2.7269 -2.7269 -2.6330 -2.6330 -2.6085 -2.6085 0.1585 0.1585 1.1632 1.1632 1.5902 1.5902 1.9303 1.9303 3.2284 3.2284 3.3861 3.3861 8.2237 8.2237 10.7496 10.7496 11.4841 11.4841 12.7733 12.7733 k = 0.8047-0.2845-0.7752 ( 3388 PWs) bands (ev): -9.4965 -9.4965 -9.4886 -9.4886 -3.3533 -3.3533 -3.3003 -3.3003 -2.7298 -2.7298 -2.6346 -2.6346 -2.6058 -2.6058 0.1480 0.1480 1.1417 1.1417 1.6102 1.6102 1.9774 1.9774 3.2326 3.2326 3.3918 3.3918 8.2008 8.2008 10.7178 10.7178 11.4657 11.4657 12.7127 12.7127 k = 0.7985-0.2755-0.7574 ( 3390 PWs) bands (ev): -9.4987 -9.4987 -9.4905 -9.4905 -3.3579 -3.3579 -3.2978 -3.2978 -2.7332 -2.7332 -2.6366 -2.6366 -2.6029 -2.6029 0.1385 0.1385 1.1234 1.1234 1.6334 1.6334 2.0254 2.0254 3.2359 3.2359 3.3972 3.3972 8.1788 8.1788 10.6894 10.6894 11.4487 11.4487 12.6536 12.6536 k = 0.7923-0.2665-0.7396 ( 3388 PWs) bands (ev): -9.5010 -9.5010 -9.4931 -9.4931 -3.3627 -3.3627 -3.2956 -3.2956 -2.7369 -2.7369 -2.6388 -2.6388 -2.5999 -2.5999 0.1300 0.1300 1.1087 1.1087 1.6594 1.6594 2.0739 2.0739 3.2380 3.2380 3.4023 3.4023 8.1579 8.1579 10.6648 10.6648 11.4331 11.4331 12.5969 12.5969 k = 0.7861-0.2575-0.7219 ( 3386 PWs) bands (ev): -9.5036 -9.5036 -9.4964 -9.4964 -3.3676 -3.3676 -3.2937 -3.2937 -2.7409 -2.7409 -2.6413 -2.6413 -2.5970 -2.5970 0.1229 0.1229 1.0978 1.0978 1.6880 1.6880 2.1227 2.1227 3.2390 3.2390 3.4071 3.4071 8.1385 8.1385 10.6442 10.6442 11.4187 11.4187 12.5427 12.5427 k = 0.7799-0.2485-0.7041 ( 3386 PWs) bands (ev): -9.5064 -9.5064 -9.5005 -9.5005 -3.3725 -3.3725 -3.2922 -3.2922 -2.7450 -2.7450 -2.6439 -2.6439 -2.5945 -2.5945 0.1173 0.1173 1.0909 1.0909 1.7188 1.7188 2.1716 2.1716 3.2388 3.2388 3.4116 3.4116 8.1209 8.1209 10.6277 10.6277 11.4057 11.4057 12.4916 12.4916 k = 0.7736-0.2395-0.6863 ( 3386 PWs) bands (ev): -9.5096 -9.5096 -9.5053 -9.5053 -3.3774 -3.3774 -3.2911 -3.2911 -2.7493 -2.7493 -2.6467 -2.6467 -2.5923 -2.5923 0.1133 0.1133 1.0883 1.0883 1.7516 1.7516 2.2204 2.2204 3.2372 3.2372 3.4160 3.4160 8.1052 8.1052 10.6156 10.6156 11.3939 11.3939 12.4435 12.4435 k = 0.7674-0.2305-0.6685 ( 3386 PWs) bands (ev): -9.5133 -9.5133 -9.5104 -9.5104 -3.3823 -3.3823 -3.2906 -3.2906 -2.7536 -2.7536 -2.6497 -2.6497 -2.5906 -2.5906 0.1110 0.1110 1.0900 1.0900 1.7862 1.7862 2.2689 2.2689 3.2344 3.2344 3.4201 3.4201 8.0917 8.0917 10.6079 10.6079 11.3835 11.3835 12.3989 12.3989 k = 0.7612-0.2215-0.6507 ( 3382 PWs) bands (ev): -9.5186 -9.5186 -9.5149 -9.5149 -3.3870 -3.3870 -3.2904 -3.2904 -2.7579 -2.7579 -2.6529 -2.6529 -2.5893 -2.5893 0.1106 0.1106 1.0961 1.0961 1.8224 1.8224 2.3170 2.3170 3.2302 3.2302 3.4242 3.4242 8.0805 8.0805 10.6047 10.6047 11.3743 11.3743 12.3576 12.3576 k = 0.7550-0.2125-0.6330 ( 3382 PWs) bands (ev): -9.5256 -9.5256 -9.5187 -9.5187 -3.3917 -3.3917 -3.2908 -3.2908 -2.7622 -2.7622 -2.6562 -2.6562 -2.5886 -2.5886 0.1122 0.1122 1.1067 1.1067 1.8597 1.8597 2.3644 2.3644 3.2248 3.2248 3.4283 3.4283 8.0717 8.0717 10.6059 10.6059 11.3665 11.3665 12.3198 12.3198 k = 0.7488-0.2036-0.6152 ( 3386 PWs) bands (ev): -9.5335 -9.5335 -9.5226 -9.5226 -3.3962 -3.3962 -3.2918 -3.2918 -2.7664 -2.7664 -2.6597 -2.6597 -2.5884 -2.5884 0.1158 0.1158 1.1218 1.1218 1.8981 1.8981 2.4111 2.4111 3.2181 3.2181 3.4325 3.4325 8.0654 8.0654 10.6117 10.6117 11.3599 11.3599 12.2854 12.2854 k = 0.7425-0.1946-0.5974 ( 3384 PWs) bands (ev): -9.5422 -9.5422 -9.5265 -9.5265 -3.4005 -3.4005 -3.2932 -3.2932 -2.7705 -2.7705 -2.6633 -2.6633 -2.5887 -2.5887 0.1214 0.1214 1.1413 1.1413 1.9372 1.9372 2.4569 2.4569 3.2102 3.2102 3.4369 3.4369 8.0616 8.0616 10.6219 10.6219 11.3547 11.3547 12.2543 12.2543 k = 0.7363-0.1856-0.5796 ( 3388 PWs) bands (ev): -9.5517 -9.5517 -9.5306 -9.5306 -3.4048 -3.4048 -3.2951 -3.2951 -2.7745 -2.7745 -2.6671 -2.6671 -2.5895 -2.5895 0.1291 0.1291 1.1653 1.1653 1.9768 1.9768 2.5014 2.5014 3.2013 3.2013 3.4417 3.4417 8.0604 8.0604 10.6363 10.6363 11.3508 11.3508 12.2262 12.2262 k = 0.7301-0.1766-0.5618 ( 3382 PWs) bands (ev): -9.5618 -9.5618 -9.5349 -9.5349 -3.4088 -3.4088 -3.2974 -3.2974 -2.7784 -2.7784 -2.6709 -2.6709 -2.5908 -2.5908 0.1389 0.1389 1.1937 1.1937 2.0167 2.0167 2.5445 2.5445 3.1916 3.1916 3.4469 3.4469 8.0616 8.0616 10.6548 10.6548 11.3483 11.3483 12.2008 12.2008 k = 0.7239-0.1676-0.5441 ( 3384 PWs) bands (ev): -9.5727 -9.5727 -9.5393 -9.5393 -3.4127 -3.4127 -3.3003 -3.3003 -2.7822 -2.7822 -2.6749 -2.6749 -2.5925 -2.5925 0.1507 0.1507 1.2263 1.2263 2.0567 2.0567 2.5860 2.5860 3.1812 3.1812 3.4527 3.4527 8.0653 8.0653 10.6770 10.6770 11.3470 11.3470 12.1771 12.1771 k = 0.7177-0.1586-0.5263 ( 3392 PWs) bands (ev): -9.5842 -9.5842 -9.5439 -9.5439 -3.4165 -3.4165 -3.3037 -3.3037 -2.7859 -2.7859 -2.6790 -2.6790 -2.5947 -2.5947 0.1646 0.1646 1.2630 1.2630 2.0965 2.0965 2.6254 2.6254 3.1706 3.1706 3.4593 3.4593 8.0712 8.0712 10.7025 10.7025 11.3469 11.3469 12.1542 12.1542 k = 0.7114-0.1496-0.5085 ( 3392 PWs) bands (ev): -9.5962 -9.5962 -9.5486 -9.5486 -3.4201 -3.4201 -3.3074 -3.3074 -2.7895 -2.7895 -2.6830 -2.6830 -2.5973 -2.5973 0.1806 0.1806 1.3037 1.3037 2.1361 2.1361 2.6625 2.6625 3.1601 3.1601 3.4666 3.4666 8.0794 8.0794 10.7308 10.7308 11.3481 11.3481 12.1308 12.1308 k = 0.7052-0.1406-0.4907 ( 3388 PWs) bands (ev): -9.6088 -9.6088 -9.5534 -9.5534 -3.4236 -3.4236 -3.3114 -3.3114 -2.7930 -2.7930 -2.6870 -2.6870 -2.6001 -2.6001 0.1984 0.1984 1.3482 1.3482 2.1751 2.1751 2.6967 2.6967 3.1504 3.1504 3.4749 3.4749 8.0897 8.0897 10.7612 10.7612 11.3505 11.3505 12.1050 12.1050 k = 0.6990-0.1316-0.4729 ( 3378 PWs) bands (ev): -9.6219 -9.6219 -9.5584 -9.5584 -3.4269 -3.4269 -3.3158 -3.3158 -2.7964 -2.7964 -2.6909 -2.6909 -2.6032 -2.6032 0.2182 0.2182 1.3963 1.3963 2.2136 2.2136 2.7273 2.7273 3.1421 3.1421 3.4841 3.4841 8.1018 8.1018 10.7928 10.7928 11.3540 11.3540 12.0751 12.0751 k = 0.6928-0.1226-0.4552 ( 3378 PWs) bands (ev): -9.6355 -9.6355 -9.5634 -9.5634 -3.4301 -3.4301 -3.3206 -3.3206 -2.7999 -2.7999 -2.6948 -2.6948 -2.6067 -2.6067 0.2397 0.2397 1.4478 1.4478 2.2512 2.2512 2.7537 2.7537 3.1361 3.1361 3.4943 3.4943 8.1156 8.1156 10.8244 10.8244 11.3586 11.3586 12.0399 12.0399 k = 0.6866-0.1136-0.4374 ( 3382 PWs) bands (ev): -9.6494 -9.6494 -9.5686 -9.5686 -3.4333 -3.4333 -3.3257 -3.3257 -2.8034 -2.8034 -2.6985 -2.6985 -2.6103 -2.6103 0.2629 0.2629 1.5024 1.5024 2.2881 2.2881 2.7750 2.7750 3.1335 3.1335 3.5056 3.5056 8.1307 8.1307 10.8543 10.8543 11.3643 11.3643 11.9998 11.9998 k = 0.6804-0.1047-0.4196 ( 3382 PWs) bands (ev): -9.6636 -9.6636 -9.5738 -9.5738 -3.4364 -3.4364 -3.3309 -3.3309 -2.8069 -2.8069 -2.7020 -2.7020 -2.6141 -2.6141 0.2877 0.2877 1.5598 1.5598 2.3240 2.3240 2.7907 2.7907 3.1350 3.1350 3.5179 3.5179 8.1470 8.1470 10.8806 10.8806 11.3709 11.3709 11.9571 11.9571 k = 0.6741-0.0957-0.4018 ( 3380 PWs) bands (ev): -9.6781 -9.6781 -9.5790 -9.5790 -3.4394 -3.4394 -3.3364 -3.3364 -2.8106 -2.8106 -2.7052 -2.7052 -2.6179 -2.6179 0.3138 0.3138 1.6197 1.6197 2.3590 2.3590 2.8003 2.8003 3.1412 3.1412 3.5312 3.5312 8.1640 8.1640 10.9008 10.9008 11.3782 11.3782 11.9156 11.9156 k = 0.6679-0.0867-0.3841 ( 3386 PWs) bands (ev): -9.6928 -9.6928 -9.5843 -9.5843 -3.4424 -3.4424 -3.3420 -3.3420 -2.8143 -2.8143 -2.7082 -2.7082 -2.6219 -2.6219 0.3412 0.3412 1.6816 1.6816 2.3931 2.3931 2.8043 2.8043 3.1520 3.1520 3.5455 3.5455 8.1814 8.1814 10.9118 10.9118 11.3860 11.3860 11.8796 11.8796 k = 0.6617-0.0777-0.3663 ( 3392 PWs) bands (ev): -9.7077 -9.7077 -9.5897 -9.5897 -3.4454 -3.4454 -3.3478 -3.3478 -2.8183 -2.8183 -2.7108 -2.7108 -2.6259 -2.6259 0.3697 0.3697 1.7451 1.7451 2.4263 2.4263 2.8036 2.8036 3.1671 3.1671 3.5606 3.5606 8.1988 8.1988 10.9109 10.9109 11.3939 11.3939 11.8538 11.8538 k = 0.6555-0.0687-0.3485 ( 3392 PWs) bands (ev): -9.7226 -9.7226 -9.5950 -9.5950 -3.4483 -3.4483 -3.3535 -3.3535 -2.8223 -2.8223 -2.7130 -2.7130 -2.6299 -2.6299 0.3991 0.3991 1.8096 1.8096 2.4587 2.4587 2.7994 2.7994 3.1856 3.1856 3.5764 3.5764 8.2159 8.2159 10.8954 10.8954 11.4017 11.4017 11.8418 11.8418 k = 0.6493-0.0597-0.3307 ( 3390 PWs) bands (ev): -9.7375 -9.7375 -9.6003 -9.6003 -3.4512 -3.4512 -3.3592 -3.3592 -2.8266 -2.8266 -2.7149 -2.7149 -2.6339 -2.6339 0.4292 0.4292 1.8745 1.8745 2.4904 2.4904 2.7931 2.7931 3.2065 3.2065 3.5929 3.5929 8.2321 8.2321 10.8644 10.8644 11.4094 11.4094 11.8451 11.8451 k = 0.6430-0.0507-0.3129 ( 3392 PWs) bands (ev): -9.7524 -9.7524 -9.6056 -9.6056 -3.4541 -3.4541 -3.3649 -3.3649 -2.8310 -2.8310 -2.7165 -2.7165 -2.6378 -2.6378 0.4597 0.4597 1.9388 1.9388 2.5216 2.5216 2.7864 2.7864 3.2291 3.2291 3.6098 3.6098 8.2470 8.2470 10.8181 10.8181 11.4175 11.4175 11.8631 11.8631 k = 0.6368-0.0417-0.2952 ( 3392 PWs) bands (ev): -9.7671 -9.7671 -9.6108 -9.6108 -3.4571 -3.4571 -3.3704 -3.3704 -2.8357 -2.8357 -2.7176 -2.7176 -2.6415 -2.6415 0.4906 0.4906 2.0015 2.0015 2.5524 2.5524 2.7805 2.7805 3.2529 3.2529 3.6270 3.6270 8.2603 8.2603 10.7585 10.7585 11.4268 11.4268 11.8934 11.8934 k = 0.6306-0.0327-0.2774 ( 3394 PWs) bands (ev): -9.7817 -9.7817 -9.6160 -9.6160 -3.4601 -3.4601 -3.3759 -3.3759 -2.8404 -2.8404 -2.7184 -2.7184 -2.6452 -2.6452 0.5216 0.5216 2.0612 2.0612 2.5833 2.5833 2.7769 2.7769 3.2773 3.2773 3.6445 3.6445 8.2713 8.2713 10.6879 10.6879 11.4380 11.4380 11.9329 11.9329 k = 0.6244-0.0237-0.2596 ( 3396 PWs) bands (ev): -9.7961 -9.7961 -9.6210 -9.6210 -3.4632 -3.4632 -3.3811 -3.3811 -2.8453 -2.8453 -2.7190 -2.7190 -2.6487 -2.6487 0.5525 0.5525 2.1162 2.1162 2.6149 2.6149 2.7768 2.7768 3.3021 3.3021 3.6619 3.6619 8.2799 8.2799 10.6087 10.6087 11.4516 11.4516 11.9783 11.9783 k = 0.6182-0.0147-0.2418 ( 3394 PWs) bands (ev): -9.8101 -9.8101 -9.6260 -9.6260 -3.4662 -3.4662 -3.3861 -3.3861 -2.8503 -2.8503 -2.7192 -2.7192 -2.6520 -2.6520 0.5830 0.5830 2.1646 2.1646 2.6482 2.6482 2.7811 2.7811 3.3271 3.3271 3.6792 3.6792 8.2855 8.2855 10.5230 10.5230 11.4681 11.4681 12.0269 12.0269 k = 0.6119-0.0058-0.2240 ( 3398 PWs) bands (ev): -9.8239 -9.8239 -9.6308 -9.6308 -3.4693 -3.4693 -3.3909 -3.3909 -2.8553 -2.8553 -2.7192 -2.7192 -2.6552 -2.6552 0.6129 0.6129 2.2048 2.2048 2.6844 2.6844 2.7904 2.7904 3.3522 3.3522 3.6962 3.6962 8.2881 8.2881 10.4327 10.4327 11.4876 11.4876 12.0759 12.0759 k = 0.6057 0.0032-0.2063 ( 3400 PWs) bands (ev): -9.8372 -9.8372 -9.6355 -9.6355 -3.4725 -3.4725 -3.3954 -3.3954 -2.8603 -2.8603 -2.7190 -2.7190 -2.6581 -2.6581 0.6422 0.6422 2.2356 2.2356 2.7244 2.7244 2.8047 2.8047 3.3773 3.3773 3.7129 3.7129 8.2872 8.2872 10.3391 10.3391 11.5104 11.5104 12.1227 12.1227 k = 0.5995 0.0122-0.1885 ( 3402 PWs) bands (ev): -9.8500 -9.8500 -9.6401 -9.6401 -3.4756 -3.4756 -3.3997 -3.3997 -2.8653 -2.8653 -2.7186 -2.7186 -2.6609 -2.6609 0.6705 0.6705 2.2568 2.2568 2.7681 2.7681 2.8239 2.8239 3.4025 3.4025 3.7292 3.7292 8.2830 8.2830 10.2436 10.2436 11.5366 11.5366 12.1651 12.1651 k = 0.5933 0.0212-0.1707 ( 3404 PWs) bands (ev): -9.8623 -9.8623 -9.6444 -9.6444 -3.4788 -3.4788 -3.4036 -3.4036 -2.8703 -2.8703 -2.7181 -2.7181 -2.6634 -2.6634 0.6977 0.6977 2.2693 2.2693 2.8131 2.8131 2.8490 2.8490 3.4277 3.4277 3.7450 3.7450 8.2754 8.2754 10.1472 10.1472 11.5661 11.5661 12.2010 12.2010 k = 0.5871 0.0302-0.1529 ( 3396 PWs) bands (ev): -9.8741 -9.8741 -9.6486 -9.6486 -3.4818 -3.4818 -3.4072 -3.4072 -2.8750 -2.8750 -2.7174 -2.7174 -2.6657 -2.6657 0.7237 0.7237 2.2747 2.2747 2.8515 2.8515 2.8860 2.8860 3.4528 3.4528 3.7604 3.7604 8.2646 8.2646 10.0509 10.0509 11.5989 11.5989 12.2289 12.2289 k = 0.5808 0.0392-0.1352 ( 3396 PWs) bands (ev): -9.8853 -9.8853 -9.6525 -9.6525 -3.4848 -3.4848 -3.4106 -3.4106 -2.8796 -2.8796 -2.7167 -2.7167 -2.6678 -2.6678 0.7483 0.7483 2.2748 2.2748 2.8805 2.8805 2.9351 2.9351 3.4778 3.4778 3.7755 3.7755 8.2509 8.2509 9.9557 9.9557 11.6345 11.6345 12.2481 12.2481 k = 0.5746 0.0482-0.1174 ( 3396 PWs) bands (ev): -9.8958 -9.8958 -9.6563 -9.6563 -3.4878 -3.4878 -3.4137 -3.4137 -2.8840 -2.8840 -2.7160 -2.7160 -2.6697 -2.6697 0.7714 0.7714 2.2712 2.2712 2.9065 2.9065 2.9880 2.9880 3.5024 3.5024 3.7903 3.7903 8.2346 8.2346 9.8624 9.8624 11.6724 11.6724 12.2589 12.2589 k = 0.5684 0.0572-0.0996 ( 3400 PWs) bands (ev): -9.9056 -9.9056 -9.6598 -9.6598 -3.4906 -3.4906 -3.4165 -3.4165 -2.8881 -2.8881 -2.7153 -2.7153 -2.6714 -2.6714 0.7928 0.7928 2.2650 2.2650 2.9313 2.9313 3.0409 3.0409 3.5261 3.5261 3.8052 3.8052 8.2164 8.2164 9.7719 9.7719 11.7117 11.7117 12.2623 12.2623 k = 0.5622 0.0662-0.0818 ( 3394 PWs) bands (ev): -9.9147 -9.9147 -9.6630 -9.6630 -3.4933 -3.4933 -3.4190 -3.4190 -2.8920 -2.8920 -2.7146 -2.7146 -2.6729 -2.6729 0.8126 0.8126 2.2573 2.2573 2.9550 2.9550 3.0923 3.0923 3.5486 3.5486 3.8203 3.8203 8.1967 8.1967 9.6851 9.6851 11.7516 11.7516 12.2602 12.2602 k = 0.5560 0.0752-0.0640 ( 3396 PWs) bands (ev): -9.9230 -9.9230 -9.6660 -9.6660 -3.4958 -3.4958 -3.4212 -3.4212 -2.8956 -2.8956 -2.7139 -2.7139 -2.6742 -2.6742 0.8306 0.8306 2.2489 2.2489 2.9774 2.9774 3.1411 3.1411 3.5691 3.5691 3.8360 3.8360 8.1761 8.1761 9.6030 9.6030 11.7908 11.7908 12.2549 12.2549 k = 0.5498 0.0842-0.0463 ( 3400 PWs) bands (ev): -9.9306 -9.9306 -9.6686 -9.6686 -3.4981 -3.4981 -3.4232 -3.4232 -2.8989 -2.8989 -2.7133 -2.7133 -2.6753 -2.6753 0.8468 0.8468 2.2403 2.2403 2.9981 2.9981 3.1867 3.1867 3.5870 3.5870 3.8524 3.8524 8.1554 8.1554 9.5263 9.5263 11.8278 11.8278 12.2486 12.2486 k = 0.5435 0.0931-0.0285 ( 3402 PWs) bands (ev): -9.9373 -9.9373 -9.6710 -9.6710 -3.5003 -3.5003 -3.4250 -3.4250 -2.9019 -2.9019 -2.7128 -2.7128 -2.6763 -2.6763 0.8612 0.8612 2.2320 2.2320 3.0168 3.0168 3.2287 3.2287 3.6016 3.6016 3.8694 3.8694 8.1352 8.1352 9.4561 9.4561 11.8613 11.8613 12.2432 12.2432 k = 0.5373 0.1021-0.0107 ( 3406 PWs) bands (ev): -9.9432 -9.9432 -9.6731 -9.6731 -3.5022 -3.5022 -3.4265 -3.4265 -2.9045 -2.9045 -2.7123 -2.7123 -2.6771 -2.6771 0.8736 0.8736 2.2242 2.2242 3.0334 3.0334 3.2667 3.2667 3.6127 3.6127 3.8866 3.8866 8.1162 8.1162 9.3931 9.3931 11.8898 11.8898 12.2403 12.2403 k = 0.5311 0.1111 0.0071 ( 3408 PWs) bands (ev): -9.9482 -9.9482 -9.6749 -9.6749 -3.5038 -3.5038 -3.4277 -3.4277 -2.9067 -2.9067 -2.7119 -2.7119 -2.6778 -2.6778 0.8842 0.8842 2.2173 2.2173 3.0476 3.0476 3.3004 3.3004 3.6204 3.6204 3.9035 3.9035 8.0989 8.0989 9.3382 9.3382 11.9125 11.9125 12.2407 12.2407 k = 0.5249 0.1201 0.0249 ( 3408 PWs) bands (ev): -9.9523 -9.9523 -9.6764 -9.6764 -3.5051 -3.5051 -3.4287 -3.4287 -2.9086 -2.9086 -2.7115 -2.7115 -2.6783 -2.6783 0.8928 0.8928 2.2114 2.2114 3.0594 3.0594 3.3292 3.3292 3.6250 3.6250 3.9190 3.9190 8.0840 8.0840 9.2922 9.2922 11.9291 11.9291 12.2441 12.2441 k = 0.5187 0.1291 0.0426 ( 3404 PWs) bands (ev): -9.9555 -9.9555 -9.6775 -9.6775 -3.5062 -3.5062 -3.4295 -3.4295 -2.9100 -2.9100 -2.7112 -2.7112 -2.6786 -2.6786 0.8995 0.8995 2.2067 2.2067 3.0686 3.0686 3.3528 3.3528 3.6272 3.6272 3.9323 3.9323 8.0718 8.0718 9.2556 9.2556 11.9402 11.9402 12.2494 12.2494 k = 0.5124 0.1381 0.0604 ( 3400 PWs) bands (ev): -9.9578 -9.9578 -9.6784 -9.6784 -3.5069 -3.5069 -3.4301 -3.4301 -2.9110 -2.9110 -2.7110 -2.7110 -2.6788 -2.6788 0.9044 0.9044 2.2032 2.2032 3.0752 3.0752 3.3704 3.3704 3.6278 3.6278 3.9424 3.9424 8.0628 8.0628 9.2291 9.2291 11.9470 11.9470 12.2548 12.2549 k = 0.5062 0.1471 0.0782 ( 3400 PWs) bands (ev): -9.9592 -9.9592 -9.6789 -9.6789 -3.5074 -3.5074 -3.4304 -3.4304 -2.9116 -2.9116 -2.7109 -2.7109 -2.6790 -2.6790 0.9072 0.9072 2.2011 2.2011 3.0792 3.0792 3.3814 3.3814 3.6277 3.6277 3.9488 3.9488 8.0573 8.0573 9.2130 9.2130 11.9505 11.9505 12.2589 12.2589 k = 0.5000 0.1561 0.0960 ( 3392 PWs) bands (ev): -9.9597 -9.9597 -9.6790 -9.6790 -3.5074 -3.5074 -3.4305 -3.4305 -2.9118 -2.9118 -2.7108 -2.7108 -2.6790 -2.6790 0.9082 0.9082 2.2004 2.2004 3.0805 3.0805 3.3851 3.3851 3.6276 3.6276 3.9510 3.9510 8.0555 8.0555 9.2076 9.2076 11.9516 11.9516 12.2604 12.2604 k = 0.5000 0.1561 0.0960 ( 3392 PWs) bands (ev): -9.9597 -9.9597 -9.6790 -9.6790 -3.5074 -3.5074 -3.4305 -3.4305 -2.9118 -2.9118 -2.7108 -2.7108 -2.6790 -2.6790 0.9082 0.9082 2.2004 2.2004 3.0805 3.0805 3.3851 3.3851 3.6276 3.6276 3.9510 3.9510 8.0555 8.0555 9.2076 9.2076 11.9516 11.9516 12.2604 12.2604 k = 0.4808 0.1501 0.0923 ( 3398 PWs) bands (ev): -9.9608 -9.9608 -9.6778 -9.6778 -3.5075 -3.5075 -3.4305 -3.4305 -2.9118 -2.9118 -2.7109 -2.7109 -2.6791 -2.6791 0.9041 0.9041 2.2061 2.2061 3.0813 3.0813 3.3855 3.3855 3.6273 3.6273 3.9507 3.9507 8.0503 8.0503 9.2079 9.2079 11.9505 11.9505 12.2592 12.2592 k = 0.4615 0.1441 0.0886 ( 3398 PWs) bands (ev): -9.9639 -9.9639 -9.6743 -9.6743 -3.5075 -3.5075 -3.4307 -3.4307 -2.9120 -2.9120 -2.7109 -2.7109 -2.6792 -2.6792 0.8919 0.8919 2.2228 2.2228 3.0837 3.0837 3.3867 3.3867 3.6262 3.6262 3.9495 3.9495 8.0351 8.0351 9.2089 9.2089 11.9475 11.9475 12.2556 12.2556 k = 0.4423 0.1381 0.0849 ( 3401 PWs) bands (ev): -9.9689 -9.9689 -9.6686 -9.6686 -3.5075 -3.5075 -3.4309 -3.4309 -2.9123 -2.9123 -2.7109 -2.7109 -2.6795 -2.6795 0.8724 0.8724 2.2498 2.2498 3.0877 3.0877 3.3887 3.3887 3.6244 3.6244 3.9477 3.9477 8.0100 8.0100 9.2103 9.2103 11.9424 11.9424 12.2496 12.2496 k = 0.4231 0.1321 0.0812 ( 3401 PWs) bands (ev): -9.9756 -9.9756 -9.6611 -9.6611 -3.5075 -3.5075 -3.4311 -3.4311 -2.9127 -2.9127 -2.7110 -2.7110 -2.6798 -2.6798 0.8467 0.8467 2.2859 2.2859 3.0934 3.0934 3.3915 3.3915 3.6220 3.6220 3.9451 3.9451 7.9758 7.9758 9.2120 9.2120 11.9354 11.9354 12.2415 12.2415 k = 0.4038 0.1261 0.0775 ( 3407 PWs) bands (ev): -9.9835 -9.9835 -9.6521 -9.6521 -3.5076 -3.5076 -3.4315 -3.4315 -2.9132 -2.9132 -2.7110 -2.7110 -2.6802 -2.6802 0.8160 0.8160 2.3295 2.3295 3.1010 3.1010 3.3951 3.3951 3.6189 3.6189 3.9418 3.9418 7.9332 7.9332 9.2136 9.2136 11.9267 11.9267 12.2313 12.2313 k = 0.3846 0.1201 0.0738 ( 3419 PWs) bands (ev): -9.9925 -9.9925 -9.6418 -9.6418 -3.5077 -3.5077 -3.4320 -3.4320 -2.9138 -2.9138 -2.7112 -2.7112 -2.6808 -2.6808 0.7814 0.7814 2.3793 2.3793 3.1105 3.1105 3.3994 3.3994 3.6151 3.6151 3.9377 3.9377 7.8830 7.8830 9.2148 9.2148 11.9165 11.9165 12.2194 12.2194 k = 0.3654 0.1141 0.0701 ( 3419 PWs) bands (ev): -10.0021 -10.0021 -9.6307 -9.6307 -3.5078 -3.5078 -3.4325 -3.4325 -2.9144 -2.9144 -2.7112 -2.7112 -2.6814 -2.6814 0.7442 0.7442 2.4336 2.4336 3.1223 3.1223 3.4044 3.4044 3.6108 3.6108 3.9331 3.9331 7.8262 7.8262 9.2154 9.2154 11.9048 11.9048 12.2059 12.2059 k = 0.3462 0.1081 0.0664 ( 3413 PWs) bands (ev): -10.0122 -10.0122 -9.6189 -9.6189 -3.5078 -3.5078 -3.4330 -3.4330 -2.9151 -2.9151 -2.7113 -2.7113 -2.6819 -2.6819 0.7053 0.7053 2.4910 2.4910 3.1365 3.1365 3.4101 3.4101 3.6059 3.6059 3.9278 3.9278 7.7636 7.7636 9.2153 9.2153 11.8921 11.8921 12.1911 12.1911 k = 0.3269 0.1021 0.0628 ( 3407 PWs) bands (ev): -10.0226 -10.0226 -9.6067 -9.6067 -3.5078 -3.5078 -3.4335 -3.4335 -2.9159 -2.9159 -2.7113 -2.7113 -2.6825 -2.6825 0.6656 0.6656 2.5500 2.5500 3.1536 3.1536 3.4164 3.4164 3.6005 3.6005 3.9218 3.9218 7.6963 7.6963 9.2143 9.2143 11.8784 11.8784 12.1753 12.1753 k = 0.3077 0.0960 0.0591 ( 3407 PWs) bands (ev): -10.0330 -10.0330 -9.5943 -9.5943 -3.5079 -3.5079 -3.4341 -3.4341 -2.9168 -2.9168 -2.7114 -2.7114 -2.6833 -2.6833 0.6259 0.6259 2.6090 2.6090 3.1740 3.1740 3.4234 3.4234 3.5946 3.5946 3.9154 3.9154 7.6251 7.6251 9.2124 9.2124 11.8640 11.8640 12.1587 12.1587 k = 0.2885 0.0900 0.0554 ( 3407 PWs) bands (ev): -10.0433 -10.0433 -9.5820 -9.5820 -3.5080 -3.5080 -3.4347 -3.4347 -2.9177 -2.9177 -2.7115 -2.7115 -2.6840 -2.6840 0.5866 0.5866 2.6667 2.6667 3.1983 3.1983 3.4308 3.4308 3.5884 3.5884 3.9084 3.9084 7.5509 7.5509 9.2097 9.2097 11.8491 11.8491 12.1417 12.1417 k = 0.2692 0.0840 0.0517 ( 3428 PWs) bands (ev): -10.0533 -10.0533 -9.5698 -9.5698 -3.5081 -3.5081 -3.4356 -3.4356 -2.9187 -2.9187 -2.7117 -2.7117 -2.6849 -2.6849 0.5484 0.5484 2.7216 2.7216 3.2268 3.2268 3.4387 3.4387 3.5820 3.5820 3.9009 3.9009 7.4747 7.4747 9.2061 9.2061 11.8340 11.8340 12.1244 12.1244 k = 0.2500 0.0780 0.0480 ( 3434 PWs) bands (ev): -10.0631 -10.0631 -9.5579 -9.5579 -3.5082 -3.5082 -3.4363 -3.4363 -2.9197 -2.9197 -2.7118 -2.7118 -2.6857 -2.6857 0.5115 0.5115 2.7724 2.7724 3.2599 3.2599 3.4470 3.4470 3.5755 3.5755 3.8931 3.8931 7.3974 7.3974 9.2018 9.2018 11.8190 11.8190 12.1072 12.1072 k = 0.2308 0.0720 0.0443 ( 3435 PWs) bands (ev): -10.0724 -10.0724 -9.5465 -9.5465 -3.5083 -3.5083 -3.4370 -3.4370 -2.9207 -2.9207 -2.7119 -2.7119 -2.6864 -2.6864 0.4765 0.4765 2.8183 2.8183 3.2976 3.2976 3.4556 3.4556 3.5690 3.5690 3.8850 3.8850 7.3197 7.3197 9.1970 9.1970 11.8041 11.8041 12.0903 12.0903 k = 0.2115 0.0660 0.0406 ( 3432 PWs) bands (ev): -10.0812 -10.0812 -9.5355 -9.5355 -3.5084 -3.5084 -3.4377 -3.4377 -2.9216 -2.9216 -2.7120 -2.7120 -2.6872 -2.6872 0.4434 0.4434 2.8587 2.8587 3.3392 3.3392 3.4644 3.4644 3.5630 3.5630 3.8766 3.8766 7.2428 7.2428 9.1917 9.1917 11.7897 11.7897 12.0740 12.0740 k = 0.1923 0.0600 0.0369 ( 3420 PWs) bands (ev): -10.0894 -10.0894 -9.5253 -9.5253 -3.5083 -3.5083 -3.4383 -3.4383 -2.9225 -2.9225 -2.7120 -2.7120 -2.6878 -2.6878 0.4127 0.4127 2.8935 2.8935 3.3834 3.3834 3.4734 3.4734 3.5580 3.5580 3.8682 3.8682 7.1674 7.1674 9.1863 9.1863 11.7760 11.7760 12.0585 12.0585 k = 0.1731 0.0540 0.0332 ( 3426 PWs) bands (ev): -10.0970 -10.0970 -9.5157 -9.5157 -3.5084 -3.5084 -3.4390 -3.4390 -2.9234 -2.9234 -2.7121 -2.7121 -2.6885 -2.6885 0.3844 0.3844 2.9232 2.9232 3.4276 3.4276 3.4823 3.4823 3.5554 3.5554 3.8597 3.8597 7.0946 7.0946 9.1808 9.1808 11.7629 11.7629 12.0437 12.0437 k = 0.1538 0.0480 0.0295 ( 3426 PWs) bands (ev): -10.1039 -10.1039 -9.5069 -9.5069 -3.5085 -3.5085 -3.4396 -3.4396 -2.9243 -2.9243 -2.7122 -2.7122 -2.6892 -2.6892 0.3587 0.3587 2.9482 2.9482 3.4666 3.4666 3.4910 3.4910 3.5589 3.5589 3.8514 3.8514 7.0253 7.0253 9.1754 9.1754 11.7509 11.7509 12.0301 12.0301 k = 0.1346 0.0420 0.0258 ( 3414 PWs) bands (ev): -10.1101 -10.1101 -9.4990 -9.4990 -3.5085 -3.5085 -3.4401 -3.4401 -2.9250 -2.9250 -2.7121 -2.7121 -2.6897 -2.6897 0.3357 0.3357 2.9692 2.9692 3.4914 3.4914 3.4994 3.4994 3.5761 3.5761 3.8434 3.8434 6.9606 6.9606 9.1703 9.1703 11.7399 11.7399 12.0178 12.0178 k = 0.1154 0.0360 0.0221 ( 3414 PWs) bands (ev): -10.1155 -10.1155 -9.4921 -9.4921 -3.5086 -3.5086 -3.4406 -3.4406 -2.9258 -2.9258 -2.7122 -2.7122 -2.6902 -2.6902 0.3157 0.3157 2.9866 2.9866 3.4999 3.4999 3.5073 3.5073 3.6075 3.6075 3.8358 3.8358 6.9016 6.9016 9.1655 9.1655 11.7302 11.7302 12.0069 12.0069 k = 0.0962 0.0300 0.0185 ( 3414 PWs) bands (ev): -10.1201 -10.1201 -9.4861 -9.4861 -3.5086 -3.5086 -3.4411 -3.4411 -2.9264 -2.9264 -2.7123 -2.7123 -2.6907 -2.6907 0.2986 0.2986 3.0009 3.0009 3.5005 3.5005 3.5145 3.5145 3.6433 3.6433 3.8289 3.8289 6.8493 6.8493 9.1613 9.1613 11.7217 11.7217 11.9974 11.9974 k = 0.0769 0.0240 0.0148 ( 3420 PWs) bands (ev): -10.1239 -10.1239 -9.4812 -9.4812 -3.5087 -3.5087 -3.4415 -3.4415 -2.9270 -2.9270 -2.7123 -2.7123 -2.6911 -2.6911 0.2845 0.2845 3.0123 3.0123 3.4987 3.4987 3.5208 3.5208 3.6769 3.6769 3.8229 3.8229 6.8048 6.8048 9.1576 9.1576 11.7147 11.7147 11.9895 11.9895 k = 0.0577 0.0180 0.0111 ( 3408 PWs) bands (ev): -10.1269 -10.1269 -9.4773 -9.4773 -3.5086 -3.5086 -3.4417 -3.4417 -2.9274 -2.9274 -2.7122 -2.7122 -2.6913 -2.6913 0.2735 0.2735 3.0211 3.0211 3.4964 3.4964 3.5260 3.5260 3.7052 3.7052 3.8179 3.8179 6.7690 6.7690 9.1547 9.1547 11.7092 11.7092 11.9833 11.9833 k = 0.0385 0.0120 0.0074 ( 3411 PWs) bands (ev): -10.1291 -10.1291 -9.4745 -9.4745 -3.5086 -3.5086 -3.4420 -3.4420 -2.9277 -2.9277 -2.7123 -2.7123 -2.6916 -2.6916 0.2655 0.2655 3.0273 3.0273 3.4943 3.4943 3.5299 3.5299 3.7264 3.7264 3.8142 3.8142 6.7427 6.7427 9.1526 9.1526 11.7052 11.7052 11.9789 11.9789 k = 0.0192 0.0060 0.0037 ( 3417 PWs) bands (ev): -10.1304 -10.1304 -9.4728 -9.4728 -3.5087 -3.5087 -3.4422 -3.4422 -2.9279 -2.9279 -2.7123 -2.7123 -2.6917 -2.6917 0.2608 0.2608 3.0310 3.0310 3.4930 3.4930 3.5323 3.5323 3.7396 3.7396 3.8118 3.8118 6.7267 6.7267 9.1513 9.1513 11.7028 11.7028 11.9762 11.9762 k = 0.0000 0.0000 0.0000 ( 3411 PWs) bands (ev): -10.1308 -10.1308 -9.4722 -9.4722 -3.5087 -3.5087 -3.4421 -3.4421 -2.9280 -2.9280 -2.7123 -2.7123 -2.6918 -2.6918 0.2592 0.2592 3.0322 3.0322 3.4926 3.4926 3.5331 3.5331 3.7440 3.7440 3.8111 3.8111 6.7213 6.7213 9.1509 9.1509 11.7020 11.7020 11.9753 11.9753 k = 0.0000 0.0000 0.0000 ( 3411 PWs) bands (ev): -10.1308 -10.1308 -9.4722 -9.4722 -3.5087 -3.5087 -3.4421 -3.4421 -2.9280 -2.9280 -2.7123 -2.7123 -2.6918 -2.6918 0.2592 0.2592 3.0322 3.0322 3.4926 3.4926 3.5331 3.5331 3.7440 3.7440 3.8111 3.8111 6.7213 6.7213 9.1509 9.1509 11.7020 11.7020 11.9753 11.9753 k = 0.0063-0.0091-0.0179 ( 3411 PWs) bands (ev): -10.1303 -10.1303 -9.4722 -9.4722 -3.5085 -3.5085 -3.4420 -3.4420 -2.9277 -2.9277 -2.7123 -2.7123 -2.6917 -2.6917 0.2596 0.2596 3.0300 3.0300 3.4825 3.4825 3.5369 3.5369 3.7416 3.7416 3.8111 3.8111 6.7272 6.7272 9.1560 9.1560 11.6990 11.6990 11.9717 11.9717 k = 0.0125-0.0181-0.0358 ( 3409 PWs) bands (ev): -10.1287 -10.1287 -9.4720 -9.4720 -3.5079 -3.5079 -3.4415 -3.4415 -2.9269 -2.9269 -2.7123 -2.7123 -2.6915 -2.6915 0.2609 0.2609 3.0232 3.0232 3.4589 3.4589 3.5416 3.5416 3.7348 3.7348 3.8111 3.8111 6.7446 6.7446 9.1714 9.1714 11.6892 11.6892 11.9628 11.9628 k = 0.0188-0.0272-0.0537 ( 3409 PWs) bands (ev): -10.1260 -10.1260 -9.4718 -9.4718 -3.5069 -3.5069 -3.4408 -3.4408 -2.9255 -2.9255 -2.7124 -2.7124 -2.6912 -2.6912 0.2630 0.2630 3.0117 3.0117 3.4275 3.4275 3.5418 3.5418 3.7248 3.7248 3.8108 3.8108 6.7731 6.7731 9.1967 9.1967 11.6694 11.6694 11.9527 11.9527 k = 0.0251-0.0362-0.0716 ( 3407 PWs) bands (ev): -10.1224 -10.1224 -9.4714 -9.4714 -3.5056 -3.5056 -3.4397 -3.4397 -2.9236 -2.9236 -2.7125 -2.7125 -2.6907 -2.6907 0.2659 0.2659 2.9950 2.9950 3.3899 3.3899 3.5357 3.5357 3.7125 3.7125 3.8101 3.8101 6.8121 6.8121 9.2316 9.2316 11.6366 11.6366 11.9470 11.9470 k = 0.0313-0.0453-0.0895 ( 3411 PWs) bands (ev): -10.1176 -10.1176 -9.4709 -9.4709 -3.5040 -3.5040 -3.4383 -3.4383 -2.9213 -2.9213 -2.7127 -2.7127 -2.6902 -2.6902 0.2697 0.2697 2.9728 2.9728 3.3470 3.3470 3.5233 3.5233 3.6990 3.6990 3.8092 3.8092 6.8606 6.8606 9.2755 9.2755 11.5893 11.5893 11.9493 11.9493 k = 0.0376-0.0543-0.1074 ( 3409 PWs) bands (ev): -10.1119 -10.1119 -9.4704 -9.4704 -3.5020 -3.5020 -3.4366 -3.4366 -2.9184 -2.9184 -2.7129 -2.7129 -2.6894 -2.6894 0.2743 0.2743 2.9445 2.9445 3.2995 3.2995 3.5050 3.5050 3.6846 3.6846 3.8084 3.8084 6.9177 6.9177 9.3280 9.3280 11.5292 11.5292 11.9605 11.9605 k = 0.0438-0.0634-0.1254 ( 3413 PWs) bands (ev): -10.1051 -10.1051 -9.4697 -9.4697 -3.4998 -3.4998 -3.4345 -3.4345 -2.9151 -2.9151 -2.7132 -2.7132 -2.6885 -2.6885 0.2796 0.2796 2.9099 2.9099 3.2481 3.2481 3.4818 3.4818 3.6692 3.6692 3.8079 3.8079 6.9822 6.9822 9.3881 9.3881 11.4593 11.4593 11.9797 11.9797 k = 0.0501-0.0724-0.1433 ( 3407 PWs) bands (ev): -10.0974 -10.0974 -9.4690 -9.4690 -3.4973 -3.4973 -3.4320 -3.4320 -2.9113 -2.9113 -2.7134 -2.7134 -2.6873 -2.6873 0.2857 0.2857 2.8686 2.8686 3.1931 3.1931 3.4552 3.4552 3.6527 3.6527 3.8080 3.8080 7.0529 7.0529 9.4553 9.4553 11.3829 11.3829 12.0055 12.0055 k = 0.0564-0.0815-0.1612 ( 3411 PWs) bands (ev): -10.0887 -10.0887 -9.4682 -9.4682 -3.4947 -3.4947 -3.4292 -3.4292 -2.9072 -2.9072 -2.7137 -2.7137 -2.6859 -2.6859 0.2924 0.2924 2.8209 2.8209 3.1349 3.1349 3.4263 3.4263 3.6346 3.6346 3.8088 3.8088 7.1288 7.1288 9.5288 9.5288 11.3026 11.3026 12.0368 12.0368 k = 0.0626-0.0906-0.1791 ( 3411 PWs) bands (ev): -10.0791 -10.0791 -9.4673 -9.4673 -3.4919 -3.4919 -3.4260 -3.4260 -2.9027 -2.9027 -2.7140 -2.7140 -2.6843 -2.6843 0.2999 0.2999 2.7672 2.7672 3.0737 3.0737 3.3963 3.3963 3.6149 3.6149 3.8104 3.8104 7.2087 7.2087 9.6076 9.6076 11.2206 11.2206 12.0724 12.0724 k = 0.0689-0.0996-0.1970 ( 3409 PWs) bands (ev): -10.0686 -10.0686 -9.4663 -9.4663 -3.4889 -3.4889 -3.4224 -3.4224 -2.8978 -2.8978 -2.7143 -2.7143 -2.6825 -2.6825 0.3080 0.3080 2.7083 2.7083 3.0096 3.0096 3.3659 3.3659 3.5934 3.5934 3.8126 3.8126 7.2917 7.2917 9.6910 9.6910 11.1389 11.1389 12.1115 12.1115 k = 0.0752-0.1087-0.2149 ( 3403 PWs) bands (ev): -10.0572 -10.0572 -9.4654 -9.4654 -3.4859 -3.4859 -3.4184 -3.4184 -2.8926 -2.8926 -2.7145 -2.7145 -2.6803 -2.6803 0.3167 0.3167 2.6449 2.6449 2.9428 2.9428 3.3354 3.3354 3.5700 3.5700 3.8156 3.8156 7.3765 7.3765 9.7782 9.7782 11.0588 11.0588 12.1531 12.1531 k = 0.0814-0.1177-0.2328 ( 3405 PWs) bands (ev): -10.0450 -10.0450 -9.4643 -9.4643 -3.4828 -3.4828 -3.4140 -3.4140 -2.8873 -2.8873 -2.7147 -2.7147 -2.6780 -2.6780 0.3258 0.3258 2.5782 2.5782 2.8736 2.8736 3.3049 3.3049 3.5447 3.5447 3.8192 3.8192 7.4623 7.4623 9.8685 9.8685 10.9816 10.9816 12.1962 12.1962 k = 0.0877-0.1268-0.2507 ( 3405 PWs) bands (ev): -10.0320 -10.0320 -9.4632 -9.4632 -3.4798 -3.4798 -3.4092 -3.4092 -2.8818 -2.8818 -2.7148 -2.7148 -2.6754 -2.6754 0.3354 0.3354 2.5092 2.5092 2.8024 2.8024 3.2743 3.2743 3.5177 3.5177 3.8233 3.8233 7.5482 7.5482 9.9611 9.9611 10.9085 10.9085 12.2400 12.2400 k = 0.0940-0.1358-0.2686 ( 3401 PWs) bands (ev): -10.0182 -10.0182 -9.4621 -9.4621 -3.4768 -3.4768 -3.4039 -3.4039 -2.8761 -2.8761 -2.7148 -2.7148 -2.6724 -2.6724 0.3454 0.3454 2.4387 2.4387 2.7295 2.7295 3.2435 3.2435 3.4890 3.4890 3.8278 3.8278 7.6332 7.6332 10.0551 10.0551 10.8405 10.8405 12.2834 12.2834 k = 0.1002-0.1449-0.2865 ( 3401 PWs) bands (ev): -10.0038 -10.0038 -9.4610 -9.4610 -3.4738 -3.4738 -3.3984 -3.3984 -2.8704 -2.8704 -2.7146 -2.7146 -2.6693 -2.6693 0.3555 0.3555 2.3675 2.3675 2.6555 2.6555 3.2122 3.2122 3.4586 3.4586 3.8326 3.8326 7.7165 7.7165 10.1498 10.1498 10.7787 10.7787 12.3253 12.3253 k = 0.1065-0.1539-0.3044 ( 3405 PWs) bands (ev): -9.9887 -9.9887 -9.4599 -9.4599 -3.4709 -3.4709 -3.3925 -3.3925 -2.8647 -2.8647 -2.7143 -2.7143 -2.6658 -2.6658 0.3659 0.3659 2.2963 2.2963 2.5809 2.5809 3.1801 3.1801 3.4266 3.4266 3.8377 3.8377 7.7973 7.7973 10.2438 10.2438 10.7246 10.7246 12.3646 12.3646 k = 0.1128-0.1630-0.3223 ( 3401 PWs) bands (ev): -9.9730 -9.9730 -9.4588 -9.4588 -3.4681 -3.4681 -3.3863 -3.3863 -2.8590 -2.8590 -2.7137 -2.7137 -2.6621 -2.6621 0.3762 0.3762 2.2258 2.2258 2.5062 2.5062 3.1472 3.1472 3.3933 3.3933 3.8428 3.8428 7.8747 7.8747 10.3351 10.3351 10.6805 10.6805 12.4003 12.4003 k = 0.1190-0.1721-0.3402 ( 3393 PWs) bands (ev): -9.9567 -9.9567 -9.4577 -9.4577 -3.4653 -3.4653 -3.3798 -3.3798 -2.8534 -2.8534 -2.7129 -2.7129 -2.6580 -2.6580 0.3864 0.3864 2.1565 2.1565 2.4319 2.4319 3.1131 3.1131 3.3586 3.3586 3.8479 3.8479 7.9482 7.9482 10.4180 10.4180 10.6520 10.6520 12.4317 12.4317 k = 0.1253-0.1811-0.3581 ( 3393 PWs) bands (ev): -9.9399 -9.9399 -9.4567 -9.4567 -3.4627 -3.4627 -3.3732 -3.3732 -2.8480 -2.8480 -2.7118 -2.7118 -2.6537 -2.6537 0.3963 0.3963 2.0888 2.0888 2.3584 2.3584 3.0779 3.0779 3.3229 3.3229 3.8529 3.8529 8.0171 8.0171 10.4773 10.4773 10.6546 10.6546 12.4583 12.4583 k = 0.1315-0.1902-0.3761 ( 3395 PWs) bands (ev): -9.9227 -9.9227 -9.4557 -9.4557 -3.4601 -3.4601 -3.3665 -3.3665 -2.8428 -2.8428 -2.7105 -2.7105 -2.6492 -2.6492 0.4058 0.4058 2.0231 2.0231 2.2863 2.2863 3.0413 3.0413 3.2861 3.2861 3.8576 3.8576 8.0808 8.0808 10.4970 10.4970 10.7044 10.7044 12.4799 12.4799 k = 0.1378-0.1992-0.3940 ( 3401 PWs) bands (ev): -9.9052 -9.9052 -9.4547 -9.4547 -3.4575 -3.4575 -3.3597 -3.3597 -2.8378 -2.8378 -2.7089 -2.7089 -2.6445 -2.6445 0.4146 0.4146 1.9599 1.9599 2.2159 2.2159 3.0034 3.0034 3.2486 3.2486 3.8618 3.8618 8.1390 8.1390 10.4951 10.4951 10.7830 10.7830 12.4966 12.4966 k = 0.1441-0.2083-0.4119 ( 3391 PWs) bands (ev): -9.8873 -9.8873 -9.4539 -9.4539 -3.4550 -3.4550 -3.3528 -3.3528 -2.8331 -2.8331 -2.7069 -2.7069 -2.6394 -2.6394 0.4226 0.4226 1.8992 1.8992 2.1478 2.1478 2.9641 2.9641 3.2105 3.2105 3.8655 3.8655 8.1912 8.1912 10.4908 10.4908 10.8712 10.8712 12.5092 12.5092 k = 0.1503-0.2173-0.4298 ( 3389 PWs) bands (ev): -9.8691 -9.8691 -9.4530 -9.4530 -3.4525 -3.4525 -3.3460 -3.3460 -2.8286 -2.8286 -2.7047 -2.7047 -2.6343 -2.6343 0.4297 0.4297 1.8414 1.8414 2.0823 2.0823 2.9234 2.9234 3.1722 3.1722 3.8685 3.8685 8.2375 8.2375 10.4904 10.4904 10.9623 10.9623 12.5182 12.5182 k = 0.1566-0.2264-0.4477 ( 3379 PWs) bands (ev): -9.8508 -9.8508 -9.4523 -9.4523 -3.4499 -3.4499 -3.3392 -3.3392 -2.8243 -2.8243 -2.7021 -2.7021 -2.6289 -2.6289 0.4355 0.4355 1.7866 1.7866 2.0198 2.0198 2.8813 2.8813 3.1337 3.1337 3.8707 3.8707 8.2778 8.2778 10.4957 10.4957 11.0538 11.0538 12.5246 12.5246 k = 0.1629-0.2355-0.4656 ( 3381 PWs) bands (ev): -9.8323 -9.8323 -9.4517 -9.4517 -3.4475 -3.4475 -3.3326 -3.3326 -2.8204 -2.8204 -2.6994 -2.6994 -2.6235 -2.6235 0.4400 0.4400 1.7349 1.7349 1.9608 1.9608 2.8378 2.8378 3.0955 3.0955 3.8719 3.8719 8.3123 8.3123 10.5071 10.5071 11.1447 11.1447 12.5292 12.5292 k = 0.1691-0.2445-0.4835 ( 3383 PWs) bands (ev): -9.8138 -9.8138 -9.4512 -9.4512 -3.4450 -3.4450 -3.3263 -3.3263 -2.8166 -2.8166 -2.6964 -2.6964 -2.6181 -2.6181 0.4430 0.4430 1.6862 1.6862 1.9056 1.9056 2.7930 2.7930 3.0579 3.0579 3.8721 3.8721 8.3413 8.3413 10.5242 10.5242 11.2344 11.2344 12.5328 12.5328 k = 0.1754-0.2536-0.5014 ( 3385 PWs) bands (ev): -9.7952 -9.7952 -9.4508 -9.4508 -3.4425 -3.4425 -3.3202 -3.3202 -2.8130 -2.8130 -2.6933 -2.6933 -2.6128 -2.6128 0.4443 0.4443 1.6406 1.6406 1.8544 1.8544 2.7470 2.7470 3.0211 3.0211 3.8710 3.8710 8.3653 8.3653 10.5464 10.5464 11.3224 11.3224 12.5361 12.5361 k = 0.1817-0.2626-0.5193 ( 3373 PWs) bands (ev): -9.7768 -9.7768 -9.4505 -9.4505 -3.4398 -3.4398 -3.3144 -3.3144 -2.8095 -2.8095 -2.6900 -2.6900 -2.6075 -2.6075 0.4440 0.4440 1.5979 1.5979 1.8077 1.8077 2.6998 2.6998 2.9856 2.9856 3.8687 3.8687 8.3847 8.3847 10.5728 10.5728 11.4083 11.4083 12.5396 12.5396 k = 0.1879-0.2717-0.5372 ( 3377 PWs) bands (ev): -9.7585 -9.7585 -9.4504 -9.4504 -3.4372 -3.4372 -3.3090 -3.3090 -2.8061 -2.8061 -2.6866 -2.6866 -2.6024 -2.6024 0.4418 0.4418 1.5582 1.5582 1.7654 1.7654 2.6515 2.6515 2.9517 2.9517 3.8650 3.8650 8.4002 8.4002 10.6025 10.6025 11.4917 11.4917 12.5435 12.5435 k = 0.1942-0.2807-0.5551 ( 3377 PWs) bands (ev): -9.7404 -9.7404 -9.4503 -9.4503 -3.4344 -3.4344 -3.3039 -3.3039 -2.8028 -2.8028 -2.6832 -2.6832 -2.5975 -2.5975 0.4380 0.4380 1.5214 1.5214 1.7277 1.7277 2.6021 2.6021 2.9200 2.9200 3.8599 3.8599 8.4122 8.4122 10.6346 10.6346 11.5721 11.5721 12.5482 12.5482 k = 0.2005-0.2898-0.5730 ( 3370 PWs) bands (ev): -9.7226 -9.7226 -9.4505 -9.4505 -3.4315 -3.4315 -3.2993 -3.2993 -2.7994 -2.7994 -2.6797 -2.6797 -2.5929 -2.5929 0.4325 0.4325 1.4874 1.4874 1.6944 1.6944 2.5518 2.5518 2.8907 2.8907 3.8532 3.8532 8.4212 8.4212 10.6681 10.6681 11.6493 11.6493 12.5537 12.5537 k = 0.2067-0.2988-0.5909 ( 3372 PWs) bands (ev): -9.7051 -9.7051 -9.4508 -9.4508 -3.4285 -3.4285 -3.2951 -3.2951 -2.7961 -2.7961 -2.6762 -2.6762 -2.5888 -2.5888 0.4255 0.4255 1.4563 1.4563 1.6652 1.6652 2.5006 2.5006 2.8643 2.8643 3.8450 3.8450 8.4279 8.4279 10.7018 10.7018 11.7225 11.7225 12.5598 12.5598 k = 0.2130-0.3079-0.6089 ( 3374 PWs) bands (ev): -9.6879 -9.6879 -9.4512 -9.4512 -3.4253 -3.4253 -3.2915 -3.2915 -2.7928 -2.7928 -2.6729 -2.6729 -2.5850 -2.5850 0.4172 0.4172 1.4283 1.4283 1.6399 1.6399 2.4486 2.4486 2.8413 2.8413 3.8351 3.8351 8.4325 8.4325 10.7351 10.7351 11.7915 11.7915 12.5665 12.5665 k = 0.2192-0.3170-0.6268 ( 3376 PWs) bands (ev): -9.6713 -9.6713 -9.4518 -9.4518 -3.4220 -3.4220 -3.2883 -3.2883 -2.7894 -2.7894 -2.6696 -2.6696 -2.5817 -2.5817 0.4077 0.4077 1.4034 1.4034 1.6180 1.6180 2.3959 2.3959 2.8220 2.8220 3.8236 3.8236 8.4354 8.4354 10.7670 10.7670 11.8556 11.8556 12.5738 12.5738 k = 0.2255-0.3260-0.6447 ( 3376 PWs) bands (ev): -9.6551 -9.6551 -9.4526 -9.4526 -3.4185 -3.4185 -3.2856 -3.2856 -2.7858 -2.7858 -2.6664 -2.6664 -2.5789 -2.5789 0.3973 0.3973 1.3816 1.3816 1.5991 1.5991 2.3425 2.3425 2.8068 2.8068 3.8105 3.8105 8.4370 8.4370 10.7967 10.7967 11.9143 11.9143 12.5815 12.5815 k = 0.2318-0.3351-0.6626 ( 3384 PWs) bands (ev): -9.6395 -9.6395 -9.4535 -9.4535 -3.4148 -3.4148 -3.2835 -3.2835 -2.7822 -2.7822 -2.6634 -2.6634 -2.5768 -2.5768 0.3861 0.3861 1.3631 1.3631 1.5829 1.5829 2.2885 2.2885 2.7959 2.7959 3.7957 3.7957 8.4375 8.4375 10.8237 10.8237 11.9668 11.9668 12.5897 12.5897 k = 0.2380-0.3441-0.6805 ( 3386 PWs) bands (ev): -9.6245 -9.6245 -9.4546 -9.4546 -3.4109 -3.4109 -3.2819 -3.2819 -2.7785 -2.7785 -2.6605 -2.6605 -2.5752 -2.5752 0.3745 0.3745 1.3478 1.3478 1.5692 1.5692 2.2341 2.2341 2.7897 2.7897 3.7793 3.7793 8.4370 8.4370 10.8474 10.8474 12.0123 12.0123 12.5988 12.5988 k = 0.2443-0.3532-0.6984 ( 3386 PWs) bands (ev): -9.6102 -9.6102 -9.4558 -9.4558 -3.4068 -3.4068 -3.2808 -3.2808 -2.7747 -2.7747 -2.6578 -2.6578 -2.5743 -2.5743 0.3625 0.3625 1.3355 1.3355 1.5578 1.5578 2.1794 2.1794 2.7881 2.7881 3.7614 3.7614 8.4358 8.4358 10.8675 10.8675 12.0499 12.0499 12.6094 12.6094 k = 0.2506-0.3622-0.7163 ( 3388 PWs) bands (ev): -9.5965 -9.5965 -9.4572 -9.4572 -3.4025 -3.4025 -3.2803 -3.2803 -2.7707 -2.7707 -2.6552 -2.6552 -2.5741 -2.5741 0.3504 0.3504 1.3261 1.3261 1.5490 1.5490 2.1243 2.1243 2.7912 2.7912 3.7420 3.7420 8.4337 8.4337 10.8838 10.8838 12.0785 12.0785 12.6223 12.6223 k = 0.2568-0.3713-0.7342 ( 3388 PWs) bands (ev): -9.5836 -9.5836 -9.4588 -9.4588 -3.3980 -3.3980 -3.2802 -3.2802 -2.7666 -2.7666 -2.6527 -2.6527 -2.5744 -2.5744 0.3382 0.3382 1.3191 1.3191 1.5430 1.5430 2.0691 2.0691 2.7989 2.7989 3.7211 3.7211 8.4310 8.4310 10.8963 10.8963 12.0970 12.0970 12.6382 12.6382 k = 0.2631-0.3803-0.7521 ( 3392 PWs) bands (ev): -9.5714 -9.5714 -9.4605 -9.4605 -3.3933 -3.3933 -3.2807 -3.2807 -2.7624 -2.7624 -2.6505 -2.6505 -2.5755 -2.5755 0.3261 0.3261 1.3142 1.3142 1.5404 1.5404 2.0139 2.0139 2.8111 2.8111 3.6989 3.6989 8.4276 8.4276 10.9051 10.9051 12.1046 12.1046 12.6579 12.6579 k = 0.2694-0.3894-0.7700 ( 3394 PWs) bands (ev): -9.5600 -9.5600 -9.4624 -9.4624 -3.3884 -3.3884 -3.2817 -3.2817 -2.7581 -2.7581 -2.6484 -2.6484 -2.5771 -2.5771 0.3142 0.3142 1.3107 1.3107 1.5416 1.5416 1.9587 1.9587 2.8276 2.8276 3.6755 3.6755 8.4234 8.4234 10.9105 10.9105 12.1009 12.1009 12.6817 12.6817 k = 0.2756-0.3985-0.7879 ( 3394 PWs) bands (ev): -9.5494 -9.5494 -9.4644 -9.4644 -3.3833 -3.3833 -3.2832 -3.2832 -2.7538 -2.7538 -2.6464 -2.6464 -2.5793 -2.5793 0.3025 0.3025 1.3083 1.3083 1.5472 1.5472 1.9038 1.9038 2.8480 2.8480 3.6509 3.6509 8.4183 8.4183 10.9129 10.9129 12.0860 12.0860 12.7094 12.7094 k = 0.2819-0.4075-0.8058 ( 3396 PWs) bands (ev): -9.5395 -9.5395 -9.4666 -9.4666 -3.3782 -3.3782 -3.2852 -3.2852 -2.7494 -2.7494 -2.6446 -2.6446 -2.5821 -2.5821 0.2910 0.2910 1.3066 1.3066 1.5576 1.5576 1.8493 1.8493 2.8720 2.8720 3.6254 3.6254 8.4122 8.4122 10.9130 10.9130 12.0606 12.0606 12.7404 12.7404 k = 0.2881-0.4166-0.8237 ( 3396 PWs) bands (ev): -9.5305 -9.5305 -9.4689 -9.4689 -3.3729 -3.3729 -3.2875 -3.2875 -2.7451 -2.7451 -2.6429 -2.6429 -2.5853 -2.5853 0.2796 0.2796 1.3054 1.3054 1.5730 1.5730 1.7956 1.7956 2.8993 2.8993 3.5991 3.5991 8.4050 8.4050 10.9112 10.9112 12.0255 12.0255 12.7740 12.7740 k = 0.2944-0.4256-0.8417 ( 3390 PWs) bands (ev): -9.5223 -9.5223 -9.4713 -9.4713 -3.3675 -3.3675 -3.2903 -3.2903 -2.7407 -2.7407 -2.6413 -2.6413 -2.5889 -2.5889 0.2684 0.2684 1.3047 1.3047 1.5927 1.5927 1.7436 1.7436 2.9294 2.9294 3.5722 3.5722 8.3965 8.3965 10.9082 10.9082 11.9817 11.9817 12.8091 12.8091 k = 0.3007-0.4347-0.8596 ( 3386 PWs) bands (ev): -9.5149 -9.5149 -9.4738 -9.4738 -3.3622 -3.3622 -3.2933 -3.2933 -2.7366 -2.7366 -2.6397 -2.6397 -2.5928 -2.5928 0.2574 0.2574 1.3047 1.3047 1.6136 1.6136 1.6964 1.6964 2.9619 2.9619 3.5449 3.5449 8.3866 8.3866 10.9048 10.9048 11.9299 11.9299 12.8448 12.8448 k = 0.3069-0.4437-0.8775 ( 3384 PWs) bands (ev): -9.5083 -9.5083 -9.4765 -9.4765 -3.3569 -3.3569 -3.2967 -3.2967 -2.7327 -2.7327 -2.6382 -2.6382 -2.5968 -2.5968 0.2464 0.2464 1.3056 1.3056 1.6133 1.6133 1.6764 1.6764 2.9965 2.9965 3.5173 3.5173 8.3750 8.3750 10.9014 10.9014 11.8712 11.8712 12.8802 12.8802 k = 0.3132-0.4528-0.8954 ( 3386 PWs) bands (ev): -9.5025 -9.5025 -9.4792 -9.4792 -3.3519 -3.3519 -3.3002 -3.3002 -2.7292 -2.7292 -2.6368 -2.6368 -2.6007 -2.6007 0.2354 0.2354 1.3074 1.3074 1.5748 1.5748 1.7008 1.7008 3.0328 3.0328 3.4898 3.4898 8.3614 8.3614 10.8988 10.8988 11.8062 11.8062 12.9143 12.9143 k = 0.3195-0.4618-0.9133 ( 3388 PWs) bands (ev): -9.4975 -9.4975 -9.4820 -9.4820 -3.3474 -3.3474 -3.3036 -3.3036 -2.7262 -2.7262 -2.6355 -2.6355 -2.6044 -2.6044 0.2243 0.2243 1.3098 1.3098 1.5295 1.5295 1.7383 1.7383 3.0702 3.0702 3.4627 3.4627 8.3458 8.3458 10.8977 10.8977 11.7357 11.7357 12.9463 12.9463 k = 0.3257-0.4709-0.9312 ( 3386 PWs) bands (ev): -9.4933 -9.4933 -9.4848 -9.4848 -3.3438 -3.3438 -3.3064 -3.3064 -2.7240 -2.7240 -2.6342 -2.6342 -2.6076 -2.6076 0.2132 0.2132 1.3114 1.3114 1.4867 1.4867 1.7813 1.7813 3.1084 3.1084 3.4362 3.4362 8.3278 8.3278 10.8985 10.8985 11.6603 11.6603 12.9751 12.9751 k = 0.3320-0.4800-0.9491 ( 3392 PWs) bands (ev): -9.4904 -9.4904 -9.4870 -9.4870 -3.3417 -3.3417 -3.3082 -3.3082 -2.7227 -2.7227 -2.6331 -2.6331 -2.6099 -2.6099 0.2019 0.2019 1.3090 1.3090 1.4510 1.4510 1.8280 1.8280 3.1468 3.1468 3.4111 3.4111 8.3073 8.3073 10.9016 10.9016 11.5806 11.5806 12.9996 12.9996 k = 0.3383-0.4890-0.9670 ( 3392 PWs) bands (ev): -9.4916 -9.4916 -9.4860 -9.4860 -3.3416 -3.3416 -3.3082 -3.3082 -2.7225 -2.7225 -2.6322 -2.6322 -2.6111 -2.6111 0.1905 0.1905 1.2965 1.2965 1.4291 1.4291 1.8777 1.8777 3.1845 3.1845 3.3881 3.3881 8.2840 8.2840 10.9076 10.9076 11.4971 11.4971 13.0179 13.0179 k = 0.3445-0.4981-0.9849 ( 3398 PWs) bands (ev): -9.4944 -9.4944 -9.4839 -9.4839 -3.3437 -3.3437 -3.3064 -3.3064 -2.7235 -2.7235 -2.6316 -2.6316 -2.6110 -2.6110 0.1789 0.1789 1.2703 1.2703 1.4250 1.4250 1.9297 1.9297 3.2199 3.2199 3.3689 3.3689 8.2579 8.2579 10.9167 10.9167 11.4104 11.4104 13.0243 13.0243 k = 0.6555-0.3420-0.8889 ( 3398 PWs) bands (ev): -9.4944 -9.4944 -9.4839 -9.4839 -3.3437 -3.3437 -3.3064 -3.3064 -2.7235 -2.7235 -2.6316 -2.6316 -2.6110 -2.6110 0.1789 0.1789 1.2703 1.2703 1.4250 1.4250 1.9297 1.9297 3.2199 3.2199 3.3689 3.3689 8.2579 8.2579 10.9167 10.9167 11.4104 11.4104 13.0243 13.0243 k = 0.6493-0.3221-0.8889 ( 3396 PWs) bands (ev): -9.4974 -9.4974 -9.4823 -9.4823 -3.3475 -3.3475 -3.3032 -3.3032 -2.7258 -2.7258 -2.6310 -2.6310 -2.6095 -2.6095 0.1673 0.1673 1.2349 1.2349 1.4345 1.4345 1.9829 1.9829 3.2488 3.2488 3.3577 3.3577 8.2289 8.2289 10.9287 10.9287 11.3219 11.3219 12.9996 12.9996 k = 0.6430-0.3021-0.8889 ( 3384 PWs) bands (ev): -9.5005 -9.5005 -9.4811 -9.4811 -3.3522 -3.3522 -3.2992 -3.2992 -2.7292 -2.7292 -2.6304 -2.6304 -2.6068 -2.6068 0.1557 0.1557 1.1952 1.1952 1.4525 1.4525 2.0372 2.0372 3.2641 3.2641 3.3619 3.3619 8.1968 8.1968 10.9430 10.9430 11.2323 11.2323 12.9442 12.9442 k = 0.6368-0.2822-0.8889 ( 3386 PWs) bands (ev): -9.5035 -9.5035 -9.4805 -9.4805 -3.3578 -3.3578 -3.2948 -3.2948 -2.7337 -2.7337 -2.6297 -2.6297 -2.6034 -2.6034 0.1440 0.1440 1.1541 1.1541 1.4762 1.4762 2.0918 2.0918 3.2638 3.2638 3.3838 3.3838 8.1616 8.1616 10.9567 10.9567 11.1449 11.1449 12.8760 12.8760 k = 0.6306-0.2623-0.8889 ( 3386 PWs) bands (ev): -9.5066 -9.5066 -9.4803 -9.4803 -3.3637 -3.3637 -3.2904 -3.2904 -2.7391 -2.7391 -2.6288 -2.6288 -2.5992 -2.5992 0.1323 0.1323 1.1130 1.1130 1.5041 1.5041 2.1459 2.1459 3.2565 3.2565 3.4152 3.4152 8.1233 8.1233 10.9549 10.9549 11.0751 11.0751 12.8009 12.8009 k = 0.6244-0.2424-0.8889 ( 3378 PWs) bands (ev): -9.5096 -9.5096 -9.4805 -9.4805 -3.3698 -3.3698 -3.2859 -3.2859 -2.7452 -2.7452 -2.6277 -2.6277 -2.5944 -2.5944 0.1207 0.1207 1.0725 1.0725 1.5355 1.5355 2.1987 2.1987 3.2487 3.2487 3.4498 3.4498 8.0821 8.0821 10.9009 10.9009 11.0600 11.0600 12.7216 12.7216 k = 0.6182-0.2225-0.8889 ( 3378 PWs) bands (ev): -9.5126 -9.5126 -9.4811 -9.4811 -3.3761 -3.3761 -3.2815 -3.2815 -2.7517 -2.7517 -2.6265 -2.6265 -2.5893 -2.5893 0.1092 0.1092 1.0329 1.0329 1.5698 1.5698 2.2494 2.2494 3.2432 3.2432 3.4852 3.4852 8.0379 8.0379 10.8128 10.8128 11.0817 11.0817 12.6399 12.6399 k = 0.6119-0.2025-0.8889 ( 3378 PWs) bands (ev): -9.5156 -9.5156 -9.4820 -9.4820 -3.3824 -3.3824 -3.2773 -3.2773 -2.7587 -2.7587 -2.6252 -2.6252 -2.5839 -2.5839 0.0980 0.0980 0.9946 0.9946 1.6065 1.6065 2.2972 2.2972 3.2416 3.2416 3.5206 3.5206 7.9911 7.9911 10.7161 10.7161 11.1150 11.1150 12.5578 12.5578 k = 0.6057-0.1826-0.8889 ( 3384 PWs) bands (ev): -9.5185 -9.5185 -9.4832 -9.4832 -3.3887 -3.3887 -3.2733 -3.2733 -2.7658 -2.7658 -2.6238 -2.6238 -2.5783 -2.5783 0.0870 0.0870 0.9578 0.9578 1.6452 1.6452 2.3411 2.3411 3.2448 3.2448 3.5553 3.5553 7.9419 7.9419 10.6167 10.6167 11.1541 11.1541 12.4765 12.4765 k = 0.5995-0.1627-0.8889 ( 3388 PWs) bands (ev): -9.5212 -9.5212 -9.4846 -9.4846 -3.3950 -3.3950 -3.2694 -3.2694 -2.7730 -2.7730 -2.6223 -2.6223 -2.5727 -2.5727 0.0764 0.0764 0.9224 0.9224 1.6855 1.6855 2.3804 2.3804 3.2532 3.2532 3.5892 3.5892 7.8907 7.8907 10.5165 10.5165 11.1969 11.1969 12.3977 12.3977 k = 0.5933-0.1428-0.8889 ( 3386 PWs) bands (ev): -9.5239 -9.5239 -9.4862 -9.4862 -3.4010 -3.4010 -3.2658 -3.2658 -2.7800 -2.7800 -2.6208 -2.6208 -2.5671 -2.5671 0.0661 0.0661 0.8888 0.8888 1.7268 1.7268 2.4147 2.4147 3.2672 3.2672 3.6222 3.6222 7.8380 7.8380 10.4166 10.4166 11.2424 11.2424 12.3228 12.3228 k = 0.5871-0.1228-0.8889 ( 3378 PWs) bands (ev): -9.5265 -9.5265 -9.4879 -9.4879 -3.4068 -3.4068 -3.2624 -3.2624 -2.7869 -2.7869 -2.6192 -2.6192 -2.5615 -2.5615 0.0563 0.0563 0.8569 0.8569 1.7687 1.7687 2.4437 2.4437 3.2865 3.2865 3.6540 3.6540 7.7841 7.7841 10.3178 10.3178 11.2894 11.2894 12.2530 12.2530 k = 0.5808-0.1029-0.8889 ( 3380 PWs) bands (ev): -9.5290 -9.5290 -9.4896 -9.4896 -3.4125 -3.4125 -3.2593 -3.2593 -2.7937 -2.7937 -2.6177 -2.6177 -2.5562 -2.5562 0.0470 0.0470 0.8269 0.8269 1.8107 1.8107 2.4675 2.4675 3.3106 3.3106 3.6847 3.6847 7.7298 7.7298 10.2209 10.2209 11.3365 11.3365 12.1897 12.1897 k = 0.5746-0.0830-0.8889 ( 3374 PWs) bands (ev): -9.5313 -9.5313 -9.4915 -9.4915 -3.4179 -3.4179 -3.2564 -3.2564 -2.8001 -2.8001 -2.6162 -2.6162 -2.5509 -2.5509 0.0383 0.0383 0.7988 0.7988 1.8522 1.8522 2.4866 2.4866 3.3386 3.3386 3.7143 3.7143 7.6755 7.6755 10.1266 10.1266 11.3822 11.3822 12.1346 12.1346 k = 0.5684-0.0631-0.8889 ( 3370 PWs) bands (ev): -9.5335 -9.5335 -9.4933 -9.4933 -3.4229 -3.4229 -3.2538 -3.2538 -2.8062 -2.8062 -2.6147 -2.6147 -2.5460 -2.5460 0.0301 0.0301 0.7726 0.7726 1.8926 1.8926 2.5017 2.5017 3.3694 3.3694 3.7428 3.7428 7.6219 7.6219 10.0357 10.0357 11.4242 11.4242 12.0893 12.0893 k = 0.5622-0.0431-0.8889 ( 3374 PWs) bands (ev): -9.5356 -9.5356 -9.4951 -9.4951 -3.4277 -3.4277 -3.2514 -3.2514 -2.8119 -2.8119 -2.6134 -2.6134 -2.5414 -2.5414 0.0226 0.0226 0.7485 0.7485 1.9314 1.9314 2.5135 2.5135 3.4015 3.4015 3.7701 3.7701 7.5697 7.5697 9.9491 9.9491 11.4601 11.4601 12.0557 12.0557 k = 0.5560-0.0232-0.8889 ( 3374 PWs) bands (ev): -9.5375 -9.5375 -9.4969 -9.4969 -3.4321 -3.4321 -3.2493 -3.2493 -2.8172 -2.8172 -2.6120 -2.6120 -2.5370 -2.5370 0.0157 0.0157 0.7266 0.7266 1.9680 1.9680 2.5228 2.5228 3.4338 3.4338 3.7962 3.7962 7.5195 7.5195 9.8674 9.8674 11.4876 11.4876 12.0356 12.0356 k = 0.5498-0.0033-0.8889 ( 3374 PWs) bands (ev): -9.5392 -9.5392 -9.4985 -9.4985 -3.4361 -3.4361 -3.2474 -3.2474 -2.8220 -2.8220 -2.6108 -2.6108 -2.5331 -2.5331 0.0094 0.0094 0.7068 0.7068 2.0019 2.0019 2.5302 2.5302 3.4651 3.4651 3.8210 3.8210 7.4722 7.4722 9.7916 9.7916 11.5051 11.5051 12.0296 12.0296 k = 0.5435 0.0166-0.8889 ( 3378 PWs) bands (ev): -9.5407 -9.5407 -9.5001 -9.5001 -3.4397 -3.4397 -3.2458 -3.2458 -2.8263 -2.8263 -2.6097 -2.6097 -2.5296 -2.5296 0.0039 0.0039 0.6892 0.6892 2.0326 2.0326 2.5363 2.5363 3.4943 3.4943 3.8444 3.8444 7.4284 7.4284 9.7224 9.7224 11.5128 11.5128 12.0364 12.0364 k = 0.5373 0.0365-0.8889 ( 3376 PWs) bands (ev): -9.5420 -9.5420 -9.5014 -9.5014 -3.4428 -3.4428 -3.2444 -3.2444 -2.8301 -2.8301 -2.6087 -2.6087 -2.5265 -2.5265 -0.0009 -0.0009 0.6738 0.6738 2.0596 2.0596 2.5416 2.5416 3.5206 3.5206 3.8659 3.8659 7.3888 7.3888 9.6606 9.6606 11.5127 11.5127 12.0530 12.0530 k = 0.5311 0.0565-0.8889 ( 3372 PWs) bands (ev): -9.5431 -9.5431 -9.5027 -9.5027 -3.4455 -3.4455 -3.2432 -3.2432 -2.8333 -2.8333 -2.6078 -2.6078 -2.5238 -2.5238 -0.0050 -0.0050 0.6608 0.6608 2.0828 2.0828 2.5461 2.5461 3.5434 3.5434 3.8853 3.8853 7.3541 7.3541 9.6068 9.6068 11.5075 11.5075 12.0751 12.0751 k = 0.5249 0.0764-0.8889 ( 3376 PWs) bands (ev): -9.5441 -9.5441 -9.5037 -9.5037 -3.4478 -3.4478 -3.2423 -3.2423 -2.8360 -2.8360 -2.6071 -2.6071 -2.5216 -2.5216 -0.0084 -0.0084 0.6501 0.6501 2.1018 2.1018 2.5501 2.5501 3.5624 3.5624 3.9022 3.9022 7.3248 7.3248 9.5618 9.5618 11.5001 11.5001 12.0986 12.0986 k = 0.5187 0.0963-0.8889 ( 3380 PWs) bands (ev): -9.5448 -9.5448 -9.5045 -9.5045 -3.4496 -3.4496 -3.2415 -3.2415 -2.8381 -2.8381 -2.6065 -2.6065 -2.5199 -2.5199 -0.0111 -0.0111 0.6417 0.6417 2.1166 2.1166 2.5534 2.5534 3.5772 3.5772 3.9159 3.9159 7.3014 7.3014 9.5262 9.5262 11.4924 11.4924 12.1202 12.1202 k = 0.5124 0.1162-0.8889 ( 3376 PWs) bands (ev): -9.5454 -9.5454 -9.5051 -9.5051 -3.4508 -3.4508 -3.2410 -3.2410 -2.8396 -2.8396 -2.6061 -2.6061 -2.5186 -2.5186 -0.0130 -0.0130 0.6357 0.6357 2.1271 2.1271 2.5559 2.5559 3.5878 3.5878 3.9261 3.9261 7.2844 7.2844 9.5004 9.5004 11.4861 11.4861 12.1374 12.1374 k = 0.5062 0.1362-0.8889 ( 3378 PWs) bands (ev): -9.5457 -9.5457 -9.5054 -9.5054 -3.4515 -3.4515 -3.2407 -3.2407 -2.8405 -2.8405 -2.6058 -2.6058 -2.5179 -2.5179 -0.0141 -0.0141 0.6321 0.6321 2.1334 2.1334 2.5575 2.5575 3.5941 3.5941 3.9323 3.9323 7.2741 7.2741 9.4847 9.4847 11.4819 11.4819 12.1483 12.1483 k = 0.5000 0.1561-0.8889 ( 3378 PWs) bands (ev): -9.5458 -9.5458 -9.5055 -9.5055 -3.4518 -3.4518 -3.2406 -3.2406 -2.8408 -2.8408 -2.6057 -2.6057 -2.5176 -2.5176 -0.0145 -0.0145 0.6309 0.6309 2.1355 2.1355 2.5581 2.5581 3.5963 3.5963 3.9344 3.9344 7.2706 7.2706 9.4795 9.4795 11.4805 11.4805 12.1521 12.1521 k = 0.5000 0.1561-0.8889 ( 3378 PWs) bands (ev): -9.5458 -9.5458 -9.5055 -9.5055 -3.4518 -3.4518 -3.2406 -3.2406 -2.8408 -2.8408 -2.6057 -2.6057 -2.5176 -2.5176 -0.0145 -0.0145 0.6309 0.6309 2.1355 2.1355 2.5581 2.5581 3.5963 3.5963 3.9344 3.9344 7.2706 7.2706 9.4795 9.4795 11.4805 11.4805 12.1521 12.1521 k = 0.5173 0.1615-0.8783 ( 3381 PWs) bands (ev): -9.5457 -9.5457 -9.5057 -9.5057 -3.4518 -3.4518 -3.2407 -3.2407 -2.8409 -2.8409 -2.6058 -2.6058 -2.5178 -2.5178 -0.0139 -0.0139 0.6327 0.6327 2.1360 2.1360 2.5576 2.5576 3.5944 3.5944 3.9318 3.9318 7.2728 7.2728 9.4839 9.4839 11.4824 11.4824 12.1539 12.1539 k = 0.5346 0.1669-0.8676 ( 3381 PWs) bands (ev): -9.5455 -9.5455 -9.5062 -9.5062 -3.4518 -3.4518 -3.2410 -3.2410 -2.8410 -2.8410 -2.6059 -2.6059 -2.5183 -2.5183 -0.0122 -0.0122 0.6378 0.6378 2.1373 2.1373 2.5563 2.5563 3.5888 3.5888 3.9240 3.9240 7.2793 7.2793 9.4972 9.4972 11.4881 11.4881 12.1593 12.1593 k = 0.5518 0.1723-0.8569 ( 3386 PWs) bands (ev): -9.5451 -9.5451 -9.5070 -9.5070 -3.4519 -3.4519 -3.2415 -3.2415 -2.8412 -2.8412 -2.6061 -2.6061 -2.5192 -2.5192 -0.0095 -0.0095 0.6463 0.6463 2.1395 2.1395 2.5541 2.5541 3.5794 3.5794 3.9114 3.9114 7.2901 7.2901 9.5189 9.5189 11.4976 11.4976 12.1680 12.1680 k = 0.5691 0.1776-0.8463 ( 3386 PWs) bands (ev): -9.5446 -9.5446 -9.5081 -9.5081 -3.4519 -3.4519 -3.2421 -3.2421 -2.8414 -2.8414 -2.6063 -2.6063 -2.5204 -2.5204 -0.0055 -0.0055 0.6580 0.6580 2.1425 2.1425 2.5513 2.5513 3.5659 3.5659 3.8944 3.8944 7.3051 7.3051 9.5488 9.5488 11.5109 11.5109 12.1794 12.1794 k = 0.5864 0.1830-0.8356 ( 3383 PWs) bands (ev): -9.5441 -9.5441 -9.5095 -9.5095 -3.4519 -3.4519 -3.2429 -3.2429 -2.8417 -2.8417 -2.6065 -2.6065 -2.5218 -2.5218 -0.0005 -0.0005 0.6728 0.6728 2.1463 2.1463 2.5478 2.5478 3.5481 3.5481 3.8738 3.8738 7.3241 7.3241 9.5864 9.5864 11.5279 11.5279 12.1923 12.1923 k = 0.6037 0.1884-0.8250 ( 3385 PWs) bands (ev): -9.5436 -9.5436 -9.5110 -9.5110 -3.4520 -3.4520 -3.2439 -3.2439 -2.8421 -2.8421 -2.6069 -2.6069 -2.5235 -2.5235 0.0057 0.0057 0.6904 0.6904 2.1508 2.1508 2.5440 2.5440 3.5258 3.5258 3.8503 3.8503 7.3470 7.3470 9.6308 9.6308 11.5486 11.5486 12.2042 12.2042 k = 0.6209 0.1938-0.8143 ( 3389 PWs) bands (ev): -9.5432 -9.5432 -9.5125 -9.5125 -3.4521 -3.4521 -3.2450 -3.2450 -2.8426 -2.8426 -2.6073 -2.6073 -2.5255 -2.5255 0.0131 0.0131 0.7106 0.7106 2.1560 2.1560 2.5399 2.5399 3.4988 3.4988 3.8249 3.8249 7.3735 7.3735 9.6813 9.6813 11.5729 11.5729 12.2095 12.2095 k = 0.6382 0.1992-0.8036 ( 3386 PWs) bands (ev): -9.5431 -9.5431 -9.5140 -9.5140 -3.4522 -3.4522 -3.2462 -3.2462 -2.8430 -2.8430 -2.6077 -2.6077 -2.5276 -2.5276 0.0216 0.0216 0.7332 0.7332 2.1616 2.1616 2.5358 2.5358 3.4668 3.4668 3.7985 3.7985 7.4034 7.4034 9.7369 9.7369 11.6006 11.6006 12.1990 12.1990 k = 0.6555 0.2046-0.7930 ( 3383 PWs) bands (ev): -9.5435 -9.5435 -9.5151 -9.5151 -3.4522 -3.4522 -3.2475 -3.2475 -2.8435 -2.8435 -2.6082 -2.6082 -2.5297 -2.5297 0.0313 0.0313 0.7577 0.7577 2.1677 2.1677 2.5318 2.5318 3.4299 3.4299 3.7717 3.7717 7.4365 7.4365 9.7967 9.7967 11.6316 11.6316 12.1695 12.1695 k = 0.6555 0.2046-0.7930 ( 3383 PWs) bands (ev): -9.5435 -9.5435 -9.5151 -9.5151 -3.4522 -3.4522 -3.2475 -3.2475 -2.8435 -2.8435 -2.6082 -2.6082 -2.5297 -2.5297 0.0313 0.0313 0.7577 0.7577 2.1677 2.1677 2.5318 2.5318 3.4299 3.4299 3.7717 3.7717 7.4365 7.4365 9.7967 9.7967 11.6316 11.6316 12.1695 12.1695 k = 0.6519 0.2035-0.7723 ( 3387 PWs) bands (ev): -9.5424 -9.5424 -9.5213 -9.5213 -3.4522 -3.4522 -3.2498 -3.2498 -2.8437 -2.8437 -2.6088 -2.6088 -2.5348 -2.5348 0.0325 0.0325 0.7825 0.7825 2.1784 2.1784 2.5527 2.5527 3.4116 3.4116 3.7649 3.7649 7.4436 7.4436 9.8209 9.8209 11.6311 11.6311 12.1582 12.1582 k = 0.6482 0.2024-0.7516 ( 3381 PWs) bands (ev): -9.5423 -9.5423 -9.5280 -9.5280 -3.4521 -3.4521 -3.2524 -3.2524 -2.8438 -2.8438 -2.6096 -2.6096 -2.5407 -2.5407 0.0360 0.0360 0.8120 0.8120 2.1903 2.1903 2.5742 2.5742 3.3915 3.3915 3.7590 3.7590 7.4549 7.4549 9.8469 9.8469 11.6337 11.6337 12.1493 12.1493 k = 0.6446 0.2012-0.7309 ( 3383 PWs) bands (ev): -9.5436 -9.5436 -9.5344 -9.5344 -3.4520 -3.4520 -3.2555 -3.2555 -2.8438 -2.8438 -2.6106 -2.6106 -2.5475 -2.5475 0.0419 0.0419 0.8459 0.8459 2.2033 2.2033 2.5960 2.5960 3.3698 3.3698 3.7541 3.7541 7.4703 7.4703 9.8743 9.8743 11.6394 11.6394 12.1430 12.1430 k = 0.6410 0.2001-0.7103 ( 3383 PWs) bands (ev): -9.5481 -9.5481 -9.5392 -9.5392 -3.4519 -3.4519 -3.2590 -3.2590 -2.8438 -2.8438 -2.6117 -2.6117 -2.5551 -2.5551 0.0501 0.0501 0.8841 0.8841 2.2176 2.2176 2.6181 2.6181 3.3466 3.3466 3.7501 3.7501 7.4896 7.4896 9.9033 9.9033 11.6483 11.6483 12.1393 12.1393 k = 0.6374 0.1990-0.6896 ( 3384 PWs) bands (ev): -9.5558 -9.5558 -9.5419 -9.5419 -3.4517 -3.4517 -3.2630 -3.2630 -2.8437 -2.8437 -2.6130 -2.6130 -2.5632 -2.5632 0.0607 0.0607 0.9263 0.9263 2.2332 2.2332 2.6404 2.6404 3.3219 3.3219 3.7471 3.7471 7.5129 7.5129 9.9336 9.9336 11.6604 11.6604 12.1381 12.1381 k = 0.6338 0.1978-0.6689 ( 3384 PWs) bands (ev): -9.5650 -9.5650 -9.5444 -9.5444 -3.4517 -3.4517 -3.2674 -3.2674 -2.8434 -2.8434 -2.6146 -2.6146 -2.5718 -2.5718 0.0735 0.0735 0.9725 0.9725 2.2501 2.2501 2.6627 2.6627 3.2960 3.2960 3.7450 3.7450 7.5398 7.5398 9.9652 9.9652 11.6757 11.6757 12.1395 12.1395 k = 0.6302 0.1967-0.6483 ( 3388 PWs) bands (ev): -9.5750 -9.5750 -9.5471 -9.5471 -3.4516 -3.4516 -3.2723 -3.2723 -2.8431 -2.8431 -2.6163 -2.6163 -2.5809 -2.5809 0.0887 0.0887 1.0223 1.0223 2.2682 2.2682 2.6849 2.6849 3.2691 3.2691 3.7437 3.7437 7.5703 7.5703 9.9978 9.9978 11.6941 11.6941 12.1431 12.1431 k = 0.6266 0.1956-0.6276 ( 3392 PWs) bands (ev): -9.5858 -9.5858 -9.5502 -9.5502 -3.4516 -3.4516 -3.2776 -3.2776 -2.8427 -2.8427 -2.6183 -2.6183 -2.5902 -2.5902 0.1060 0.1060 1.0755 1.0755 2.2875 2.2875 2.7072 2.7072 3.2413 3.2413 3.7431 3.7431 7.6041 7.6041 10.0312 10.0312 11.7154 11.7154 12.1490 12.1490 k = 0.6229 0.1945-0.6069 ( 3394 PWs) bands (ev): -9.5973 -9.5973 -9.5536 -9.5536 -3.4517 -3.4517 -3.2833 -3.2833 -2.8423 -2.8423 -2.6206 -2.6206 -2.5995 -2.5995 0.1255 0.1255 1.1320 1.1320 2.3079 2.3079 2.7294 2.7294 3.2129 3.2129 3.7433 3.7433 7.6409 7.6409 10.0653 10.0653 11.7395 11.7395 12.1567 12.1567 k = 0.6193 0.1933-0.5862 ( 3388 PWs) bands (ev): -9.6094 -9.6094 -9.5574 -9.5574 -3.4518 -3.4518 -3.2892 -3.2892 -2.8417 -2.8417 -2.6235 -2.6235 -2.6083 -2.6083 0.1470 0.1470 1.1914 1.1914 2.3294 2.3294 2.7514 2.7514 3.1842 3.1842 3.7440 3.7440 7.6804 7.6804 10.0997 10.0997 11.7661 11.7661 12.1660 12.1660 k = 0.6157 0.1922-0.5656 ( 3388 PWs) bands (ev): -9.6220 -9.6220 -9.5614 -9.5614 -3.4520 -3.4520 -3.2955 -3.2955 -2.8411 -2.8411 -2.6278 -2.6278 -2.6160 -2.6160 0.1705 0.1705 1.2536 1.2536 2.3520 2.3520 2.7734 2.7734 3.1556 3.1556 3.7453 3.7453 7.7222 7.7222 10.1342 10.1342 11.7946 11.7946 12.1766 12.1766 k = 0.6121 0.1911-0.5449 ( 3405 PWs) bands (ev): -9.6351 -9.6351 -9.5657 -9.5657 -3.4525 -3.4525 -3.3022 -3.3022 -2.8406 -2.8406 -2.6346 -2.6346 -2.6215 -2.6215 0.1957 0.1957 1.3181 1.3181 2.3753 2.3753 2.7951 2.7951 3.1274 3.1274 3.7470 3.7470 7.7658 7.7658 10.1684 10.1684 11.8242 11.8242 12.1880 12.1880 k = 0.6085 0.1899-0.5242 ( 3401 PWs) bands (ev): -9.6486 -9.6486 -9.5702 -9.5702 -3.4529 -3.4529 -3.3090 -3.3090 -2.8401 -2.8401 -2.6429 -2.6429 -2.6252 -2.6252 0.2226 0.2226 1.3849 1.3849 2.3995 2.3995 2.8163 2.8163 3.1002 3.1002 3.7492 3.7492 7.8109 7.8109 10.2019 10.2019 11.8538 11.8538 12.2002 12.2002 k = 0.6049 0.1888-0.5035 ( 3395 PWs) bands (ev): -9.6625 -9.6625 -9.5749 -9.5749 -3.4535 -3.4535 -3.3159 -3.3159 -2.8396 -2.8396 -2.6516 -2.6516 -2.6281 -2.6281 0.2510 0.2510 1.4534 1.4534 2.4242 2.4242 2.8365 2.8365 3.0750 3.0750 3.7518 3.7518 7.8569 7.8569 10.2344 10.2344 11.8814 11.8814 12.2133 12.2133 k = 0.6012 0.1877-0.4829 ( 3401 PWs) bands (ev): -9.6768 -9.6768 -9.5797 -9.5797 -3.4542 -3.4542 -3.3230 -3.3230 -2.8394 -2.8394 -2.6604 -2.6604 -2.6309 -2.6309 0.2807 0.2807 1.5235 1.5235 2.4494 2.4494 2.8548 2.8548 3.0531 3.0531 3.7547 3.7547 7.9032 7.9032 10.2651 10.2651 11.9039 11.9039 12.2282 12.2282 k = 0.5976 0.1866-0.4622 ( 3402 PWs) bands (ev): -9.6913 -9.6913 -9.5847 -9.5847 -3.4551 -3.4551 -3.3302 -3.3302 -2.8393 -2.8393 -2.6688 -2.6688 -2.6337 -2.6337 0.3115 0.3115 1.5947 1.5947 2.4749 2.4749 2.8694 2.8694 3.0368 3.0368 3.7578 3.7578 7.9492 7.9492 10.2936 10.2936 11.9173 11.9173 12.2470 12.2470 k = 0.5940 0.1854-0.4415 ( 3400 PWs) bands (ev): -9.7060 -9.7060 -9.5898 -9.5898 -3.4561 -3.4561 -3.3374 -3.3374 -2.8396 -2.8396 -2.6766 -2.6766 -2.6364 -2.6364 0.3433 0.3433 1.6667 1.6667 2.5004 2.5004 2.8777 2.8777 3.0291 3.0291 3.7611 3.7611 7.9944 7.9944 10.3191 10.3191 11.9172 11.9172 12.2726 12.2726 k = 0.5904 0.1843-0.4209 ( 3399 PWs) bands (ev): -9.7208 -9.7208 -9.5949 -9.5949 -3.4573 -3.4573 -3.3445 -3.3445 -2.8402 -2.8402 -2.6839 -2.6839 -2.6391 -2.6391 0.3757 0.3757 1.7388 1.7388 2.5257 2.5257 2.8782 2.8782 3.0323 3.0323 3.7646 3.7646 8.0380 8.0380 10.3409 10.3409 11.9011 11.9011 12.3067 12.3067 k = 0.5868 0.1832-0.4002 ( 3393 PWs) bands (ev): -9.7356 -9.7356 -9.6001 -9.6001 -3.4586 -3.4586 -3.3514 -3.3514 -2.8412 -2.8412 -2.6904 -2.6904 -2.6417 -2.6417 0.4087 0.4087 1.8106 1.8106 2.5505 2.5505 2.8721 2.8721 3.0459 3.0459 3.7683 3.7683 8.0793 8.0793 10.3579 10.3579 11.8697 11.8697 12.3496 12.3496 k = 0.5832 0.1820-0.3795 ( 3393 PWs) bands (ev): -9.7505 -9.7505 -9.6052 -9.6052 -3.4602 -3.4602 -3.3583 -3.3583 -2.8428 -2.8428 -2.6962 -2.6962 -2.6445 -2.6445 0.4420 0.4420 1.8813 1.8813 2.5744 2.5744 2.8632 2.8632 3.0670 3.0670 3.7720 3.7720 8.1178 8.1178 10.3690 10.3690 11.8265 11.8265 12.3999 12.3999 k = 0.5795 0.1809-0.3588 ( 3391 PWs) bands (ev): -9.7653 -9.7653 -9.6104 -9.6104 -3.4620 -3.4620 -3.3649 -3.3649 -2.8448 -2.8448 -2.7012 -2.7012 -2.6471 -2.6471 0.4753 0.4753 1.9499 1.9499 2.5971 2.5971 2.8550 2.8550 3.0930 3.0930 3.7758 3.7758 8.1526 8.1526 10.3727 10.3727 11.7766 11.7766 12.4538 12.4538 k = 0.5759 0.1798-0.3382 ( 3393 PWs) bands (ev): -9.7799 -9.7799 -9.6155 -9.6155 -3.4639 -3.4639 -3.3713 -3.3713 -2.8474 -2.8474 -2.7054 -2.7054 -2.6498 -2.6498 0.5085 0.5085 2.0155 2.0155 2.6184 2.6184 2.8501 2.8501 3.1226 3.1226 3.7796 3.7796 8.1833 8.1833 10.3676 10.3676 11.7252 11.7252 12.4936 12.4936 k = 0.5723 0.1787-0.3175 ( 3397 PWs) bands (ev): -9.7943 -9.7943 -9.6205 -9.6205 -3.4661 -3.4661 -3.3774 -3.3774 -2.8505 -2.8505 -2.7088 -2.7088 -2.6524 -2.6524 0.5414 0.5414 2.0766 2.0766 2.6385 2.6385 2.8502 2.8502 3.1547 3.1547 3.7835 3.7835 8.2093 8.2093 10.3522 10.3522 11.6773 11.6773 12.4947 12.4947 k = 0.5687 0.1775-0.2968 ( 3399 PWs) bands (ev): -9.8085 -9.8085 -9.6255 -9.6255 -3.4685 -3.4685 -3.3831 -3.3831 -2.8540 -2.8540 -2.7114 -2.7114 -2.6550 -2.6550 0.5736 0.5736 2.1315 2.1315 2.6584 2.6584 2.8562 2.8562 3.1889 3.1889 3.7873 3.7873 8.2302 8.2302 10.3253 10.3253 11.6370 11.6370 12.4834 12.4834 k = 0.5651 0.1764-0.2761 ( 3394 PWs) bands (ev): -9.8223 -9.8223 -9.6303 -9.6303 -3.4709 -3.4709 -3.3885 -3.3885 -2.8578 -2.8578 -2.7133 -2.7133 -2.6574 -2.6574 0.6051 0.6051 2.1784 2.1784 2.6798 2.6798 2.8681 2.8681 3.2248 3.2248 3.7912 3.7912 8.2458 8.2458 10.2861 10.2861 11.6072 11.6072 12.4679 12.4679 k = 0.5615 0.1753-0.2555 ( 3394 PWs) bands (ev): -9.8357 -9.8357 -9.6351 -9.6351 -3.4736 -3.4736 -3.3935 -3.3935 -2.8619 -2.8619 -2.7147 -2.7147 -2.6598 -2.6598 0.6357 0.6357 2.2159 2.2159 2.7045 2.7045 2.8853 2.8853 3.2621 3.2621 3.7951 3.7951 8.2559 8.2559 10.2349 10.2349 11.5897 11.5897 12.4496 12.4496 k = 0.5579 0.1741-0.2348 ( 3398 PWs) bands (ev): -9.8486 -9.8486 -9.6396 -9.6396 -3.4763 -3.4763 -3.3982 -3.3982 -2.8663 -2.8663 -2.7155 -2.7155 -2.6621 -2.6621 0.6652 0.6652 2.2431 2.2431 2.7339 2.7339 2.9070 2.9070 3.3004 3.3004 3.7991 3.7991 8.2605 8.2605 10.1727 10.1727 11.5847 11.5847 12.4291 12.4291 k = 0.5542 0.1730-0.2141 ( 3404 PWs) bands (ev): -9.8611 -9.8611 -9.6440 -9.6440 -3.4792 -3.4792 -3.4026 -3.4026 -2.8707 -2.8707 -2.7160 -2.7160 -2.6643 -2.6643 0.6933 0.6933 2.2605 2.2605 2.7679 2.7679 2.9324 2.9324 3.3394 3.3394 3.8033 3.8033 8.2599 8.2599 10.1015 10.1015 11.5916 11.5916 12.4069 12.4069 k = 0.5506 0.1719-0.1934 ( 3400 PWs) bands (ev): -9.8730 -9.8730 -9.6482 -9.6482 -3.4820 -3.4820 -3.4065 -3.4065 -2.8752 -2.8752 -2.7160 -2.7160 -2.6663 -2.6663 0.7201 0.7201 2.2696 2.2696 2.8050 2.8050 2.9614 2.9614 3.3786 3.3786 3.8078 3.8078 8.2545 8.2545 10.0233 10.0233 11.6089 11.6089 12.3837 12.3837 k = 0.5470 0.1708-0.1728 ( 3398 PWs) bands (ev): -9.8843 -9.8843 -9.6522 -9.6522 -3.4849 -3.4849 -3.4100 -3.4100 -2.8796 -2.8796 -2.7158 -2.7158 -2.6682 -2.6682 0.7454 0.7454 2.2721 2.2721 2.8431 2.8431 2.9936 2.9936 3.4174 3.4174 3.8128 3.8128 8.2447 8.2447 9.9406 9.9406 11.6349 11.6349 12.3600 12.3600 k = 0.5434 0.1696-0.1521 ( 3401 PWs) bands (ev): -9.8949 -9.8949 -9.6560 -9.6560 -3.4878 -3.4878 -3.4133 -3.4133 -2.8839 -2.8839 -2.7155 -2.7155 -2.6700 -2.6700 0.7690 0.7690 2.2699 2.2699 2.8799 2.8799 3.0292 3.0292 3.4552 3.4552 3.8186 3.8186 8.2313 8.2313 9.8554 9.8554 11.6675 11.6675 12.3364 12.3364 k = 0.5398 0.1685-0.1314 ( 3403 PWs) bands (ev): -9.9049 -9.9049 -9.6595 -9.6595 -3.4905 -3.4905 -3.4162 -3.4162 -2.8880 -2.8880 -2.7150 -2.7150 -2.6716 -2.6716 0.7910 0.7910 2.2646 2.2646 2.9138 2.9138 3.0677 3.0677 3.4910 3.4910 3.8255 3.8255 8.2149 8.2149 9.7700 9.7700 11.7047 11.7047 12.3138 12.3138 k = 0.5362 0.1674-0.1108 ( 3405 PWs) bands (ev): -9.9141 -9.9141 -9.6628 -9.6628 -3.4932 -3.4932 -3.4188 -3.4188 -2.8919 -2.8919 -2.7145 -2.7145 -2.6730 -2.6730 0.8111 0.8111 2.2574 2.2574 2.9442 2.9442 3.1083 3.1083 3.5240 3.5240 3.8339 3.8339 8.1964 8.1964 9.6861 9.6861 11.7443 11.7443 12.2928 12.2928 k = 0.5325 0.1662-0.0901 ( 3402 PWs) bands (ev): -9.9225 -9.9225 -9.6658 -9.6658 -3.4957 -3.4957 -3.4211 -3.4211 -2.8955 -2.8955 -2.7139 -2.7139 -2.6743 -2.6743 0.8294 0.8294 2.2492 2.2492 2.9710 2.9710 3.1497 3.1497 3.5530 3.5530 3.8443 3.8443 8.1765 8.1765 9.6054 9.6054 11.7845 11.7845 12.2745 12.2745 k = 0.5289 0.1651-0.0694 ( 3406 PWs) bands (ev): -9.9302 -9.9302 -9.6685 -9.6685 -3.4981 -3.4981 -3.4231 -3.4231 -2.8988 -2.8988 -2.7133 -2.7133 -2.6754 -2.6754 0.8459 0.8459 2.2407 2.2407 2.9945 2.9945 3.1907 3.1907 3.5774 3.5774 3.8567 3.8567 8.1561 8.1561 9.5292 9.5292 11.8231 11.8231 12.2595 12.2595 k = 0.5253 0.1640-0.0487 ( 3408 PWs) bands (ev): -9.9370 -9.9370 -9.6709 -9.6709 -3.5002 -3.5002 -3.4249 -3.4249 -2.9018 -2.9018 -2.7128 -2.7128 -2.6763 -2.6763 0.8605 0.8605 2.2323 2.2323 3.0148 3.0148 3.2300 3.2300 3.5965 3.5965 3.8712 3.8712 8.1360 8.1360 9.4588 9.4588 11.8581 11.8581 12.2487 12.2487 k = 0.5217 0.1629-0.0281 ( 3410 PWs) bands (ev): -9.9430 -9.9430 -9.6731 -9.6731 -3.5021 -3.5021 -3.4264 -3.4264 -2.9044 -2.9044 -2.7123 -2.7123 -2.6771 -2.6771 0.8731 0.8731 2.2245 2.2245 3.0323 3.0323 3.2666 3.2666 3.6103 3.6103 3.8871 3.8871 8.1169 8.1169 9.3954 9.3954 11.8879 11.8879 12.2427 12.2427 k = 0.5181 0.1617-0.0074 ( 3409 PWs) bands (ev): -9.9480 -9.9480 -9.6749 -9.6749 -3.5038 -3.5038 -3.4277 -3.4277 -2.9067 -2.9067 -2.7119 -2.7119 -2.6778 -2.6778 0.8838 0.8838 2.2175 2.2175 3.0470 3.0470 3.2998 3.2998 3.6194 3.6194 3.9033 3.9033 8.0995 8.0995 9.3399 9.3399 11.9115 11.9115 12.2415 12.2415 k = 0.5145 0.1606 0.0133 ( 3405 PWs) bands (ev): -9.9522 -9.9522 -9.6764 -9.6764 -3.5051 -3.5051 -3.4287 -3.4287 -2.9085 -2.9085 -2.7115 -2.7115 -2.6782 -2.6782 0.8926 0.8926 2.2115 2.2115 3.0591 3.0591 3.3287 3.3287 3.6247 3.6247 3.9187 3.9187 8.0843 8.0843 9.2933 9.2933 11.9286 11.9286 12.2442 12.2442 k = 0.5108 0.1595 0.0340 ( 3406 PWs) bands (ev): -9.9555 -9.9555 -9.6775 -9.6775 -3.5062 -3.5062 -3.4295 -3.4295 -2.9100 -2.9100 -2.7113 -2.7113 -2.6786 -2.6786 0.8994 0.8994 2.2067 2.2067 3.0684 3.0684 3.3524 3.3524 3.6271 3.6271 3.9320 3.9320 8.0720 8.0720 9.2563 9.2563 11.9400 11.9400 12.2493 12.2493 k = 0.5072 0.1583 0.0546 ( 3402 PWs) bands (ev): -9.9578 -9.9578 -9.6784 -9.6784 -3.5069 -3.5069 -3.4301 -3.4301 -2.9110 -2.9110 -2.7111 -2.7111 -2.6789 -2.6789 0.9043 0.9043 2.2032 2.2032 3.0751 3.0751 3.3702 3.3702 3.6278 3.6278 3.9423 3.9423 8.0629 8.0629 9.2294 9.2294 11.9469 11.9469 12.2548 12.2548 k = 0.5036 0.1572 0.0753 ( 3398 PWs) bands (ev): -9.9592 -9.9592 -9.6789 -9.6789 -3.5073 -3.5073 -3.4304 -3.4304 -2.9116 -2.9116 -2.7109 -2.7109 -2.6790 -2.6790 0.9072 0.9072 2.2011 2.2011 3.0792 3.0792 3.3813 3.3813 3.6277 3.6277 3.9488 3.9488 8.0574 8.0574 9.2130 9.2130 11.9505 11.9505 12.2589 12.2589 k = 0.5000 0.1561 0.0960 ( 3392 PWs) bands (ev): -9.9597 -9.9597 -9.6790 -9.6790 -3.5074 -3.5074 -3.4305 -3.4305 -2.9118 -2.9118 -2.7108 -2.7108 -2.6790 -2.6790 0.9082 0.9082 2.2004 2.2004 3.0805 3.0805 3.3851 3.3851 3.6276 3.6276 3.9510 3.9510 8.0555 8.0555 9.2076 9.2076 11.9516 11.9516 12.2604 12.2604 k = 0.5000-0.7228-0.4445 ( 3368 PWs) bands (ev): -9.5680 -9.5680 -9.4854 -9.4854 -3.4541 -3.4541 -3.2523 -3.2523 -2.8488 -2.8488 -2.6135 -2.6135 -2.5258 -2.5258 0.2659 0.2659 0.9303 0.9303 2.0269 2.0269 2.4803 2.4803 2.9374 2.9374 3.4661 3.4661 7.9847 7.9847 10.2812 10.2812 11.9913 11.9913 12.5606 12.5606 k = 0.5173-0.7142-0.4391 ( 3370 PWs) bands (ev): -9.5679 -9.5679 -9.4855 -9.4855 -3.4542 -3.4542 -3.2523 -3.2523 -2.8488 -2.8488 -2.6135 -2.6135 -2.5258 -2.5258 0.2644 0.2644 0.9299 0.9299 2.0280 2.0280 2.4797 2.4797 2.9400 2.9400 3.4675 3.4675 7.9820 7.9820 10.2808 10.2808 11.9882 11.9882 12.5534 12.5534 k = 0.5346-0.7055-0.4338 ( 3370 PWs) bands (ev): -9.5676 -9.5676 -9.4858 -9.4858 -3.4541 -3.4541 -3.2522 -3.2522 -2.8487 -2.8487 -2.6134 -2.6134 -2.5259 -2.5259 0.2599 0.2599 0.9286 0.9286 2.0312 2.0312 2.4780 2.4780 2.9475 2.9475 3.4717 3.4717 7.9737 7.9737 10.2795 10.2795 11.9793 11.9793 12.5325 12.5325 k = 0.5518-0.6968-0.4285 ( 3365 PWs) bands (ev): -9.5671 -9.5671 -9.4863 -9.4863 -3.4541 -3.4541 -3.2521 -3.2521 -2.8486 -2.8486 -2.6132 -2.6132 -2.5260 -2.5260 0.2525 0.2525 0.9264 0.9264 2.0365 2.0365 2.4752 2.4752 2.9598 2.9598 3.4787 3.4787 7.9601 7.9601 10.2769 10.2769 11.9656 11.9656 12.4994 12.4994 k = 0.5691-0.6882-0.4231 ( 3359 PWs) bands (ev): -9.5665 -9.5665 -9.4871 -9.4871 -3.4540 -3.4540 -3.2519 -3.2519 -2.8484 -2.8484 -2.6130 -2.6130 -2.5261 -2.5261 0.2426 0.2426 0.9230 0.9230 2.0439 2.0439 2.4716 2.4716 2.9766 2.9766 3.4882 3.4882 7.9415 7.9415 10.2724 10.2724 11.9486 11.9486 12.4564 12.4564 k = 0.5864-0.6795-0.4178 ( 3369 PWs) bands (ev): -9.5657 -9.5657 -9.4880 -9.4880 -3.4540 -3.4540 -3.2518 -3.2518 -2.8483 -2.8483 -2.6128 -2.6128 -2.5264 -2.5264 0.2304 0.2304 0.9184 0.9184 2.0532 2.0532 2.4674 2.4674 2.9976 2.9976 3.5000 3.5000 7.9181 7.9181 10.2653 10.2653 11.9300 11.9300 12.4057 12.4057 k = 0.6037-0.6708-0.4125 ( 3369 PWs) bands (ev): -9.5647 -9.5647 -9.4892 -9.4892 -3.4539 -3.4539 -3.2516 -3.2516 -2.8481 -2.8481 -2.6125 -2.6125 -2.5266 -2.5266 0.2164 0.2164 0.9123 0.9123 2.0644 2.0644 2.4630 2.4630 3.0223 3.0223 3.5141 3.5141 7.8905 7.8905 10.2547 10.2547 11.9119 11.9119 12.3497 12.3497 k = 0.6209-0.6621-0.4071 ( 3370 PWs) bands (ev): -9.5635 -9.5635 -9.4905 -9.4905 -3.4538 -3.4538 -3.2513 -3.2513 -2.8478 -2.8478 -2.6122 -2.6122 -2.5269 -2.5269 0.2010 0.2010 0.9048 0.9048 2.0771 2.0771 2.4588 2.4588 3.0503 3.0503 3.5302 3.5302 7.8592 7.8592 10.2400 10.2400 11.8957 11.8957 12.2907 12.2907 k = 0.6382-0.6535-0.4018 ( 3376 PWs) bands (ev): -9.5622 -9.5622 -9.4920 -9.4920 -3.4537 -3.4537 -3.2511 -3.2511 -2.8476 -2.8476 -2.6119 -2.6119 -2.5272 -2.5272 0.1845 0.1845 0.8957 0.8957 2.0909 2.0909 2.4554 2.4554 3.0811 3.0811 3.5480 3.5480 7.8247 7.8247 10.2204 10.2204 11.8829 11.8829 12.2309 12.2309 k = 0.6555-0.6448-0.3965 ( 3378 PWs) bands (ev): -9.5607 -9.5607 -9.4938 -9.4938 -3.4536 -3.4536 -3.2508 -3.2508 -2.8472 -2.8472 -2.6116 -2.6116 -2.5275 -2.5275 0.1674 0.1674 0.8852 0.8852 2.1051 2.1051 2.4531 2.4531 3.1141 3.1141 3.5672 3.5672 7.7876 7.7876 10.1955 10.1955 11.8737 11.8737 12.1725 12.1725 k = 0.6728-0.6361-0.3912 ( 3380 PWs) bands (ev): -9.5591 -9.5591 -9.4957 -9.4957 -3.4535 -3.4535 -3.2505 -3.2505 -2.8469 -2.8469 -2.6112 -2.6112 -2.5278 -2.5278 0.1499 0.1499 0.8734 0.8734 2.1192 2.1192 2.4526 2.4526 3.1488 3.1488 3.5877 3.5877 7.7485 7.7485 10.1652 10.1652 11.8672 11.8672 12.1185 12.1185 k = 0.6900-0.6275-0.3858 ( 3386 PWs) bands (ev): -9.5573 -9.5573 -9.4978 -9.4978 -3.4534 -3.4534 -3.2501 -3.2501 -2.8466 -2.8466 -2.6108 -2.6108 -2.5282 -2.5282 0.1325 0.1325 0.8604 0.8604 2.1323 2.1323 2.4544 2.4544 3.1847 3.1847 3.6092 3.6092 7.7079 7.7079 10.1296 10.1296 11.8603 11.8603 12.0734 12.0734 k = 0.7073-0.6188-0.3805 ( 3386 PWs) bands (ev): -9.5554 -9.5554 -9.5000 -9.5000 -3.4532 -3.4532 -3.2498 -3.2498 -2.8462 -2.8462 -2.6104 -2.6104 -2.5285 -2.5285 0.1153 0.1153 0.8465 0.8465 2.1439 2.1439 2.4588 2.4588 3.2214 3.2214 3.6315 3.6315 7.6666 7.6666 10.0893 10.0893 11.8468 11.8468 12.0442 12.0442 k = 0.7246-0.6101-0.3752 ( 3388 PWs) bands (ev): -9.5535 -9.5535 -9.5024 -9.5024 -3.4531 -3.4531 -3.2494 -3.2494 -2.8457 -2.8457 -2.6100 -2.6100 -2.5288 -2.5288 0.0988 0.0988 0.8319 0.8319 2.1533 2.1533 2.4661 2.4661 3.2582 3.2582 3.6545 3.6545 7.6252 7.6252 10.0450 10.0450 11.8216 11.8216 12.0359 12.0359 k = 0.7419-0.6014-0.3698 ( 3393 PWs) bands (ev): -9.5514 -9.5514 -9.5049 -9.5049 -3.4530 -3.4530 -3.2491 -3.2491 -2.8453 -2.8453 -2.6096 -2.6096 -2.5291 -2.5291 0.0830 0.0830 0.8168 0.8168 2.1603 2.1603 2.4762 2.4762 3.2948 3.2948 3.6778 3.6778 7.5842 7.5842 9.9976 9.9976 11.7863 11.7863 12.0466 12.0466 k = 0.7591-0.5928-0.3645 ( 3389 PWs) bands (ev): -9.5493 -9.5493 -9.5075 -9.5075 -3.4528 -3.4528 -3.2487 -3.2487 -2.8449 -2.8449 -2.6092 -2.6092 -2.5293 -2.5293 0.0682 0.0682 0.8016 0.8016 2.1650 2.1650 2.4885 2.4885 3.3307 3.3307 3.7014 3.7014 7.5442 7.5442 9.9480 9.9480 11.7464 11.7464 12.0704 12.0704 k = 0.7764-0.5841-0.3592 ( 3391 PWs) bands (ev): -9.5472 -9.5472 -9.5101 -9.5101 -3.4526 -3.4526 -3.2483 -3.2483 -2.8444 -2.8444 -2.6089 -2.6089 -2.5295 -2.5295 0.0546 0.0546 0.7865 0.7865 2.1675 2.1675 2.5024 2.5024 3.3654 3.3654 3.7250 3.7250 7.5059 7.5059 9.8974 9.8974 11.7059 11.7059 12.1018 12.1018 k = 0.7937-0.5754-0.3538 ( 3385 PWs) bands (ev): -9.5453 -9.5453 -9.5127 -9.5127 -3.4524 -3.4524 -3.2479 -3.2479 -2.8440 -2.8440 -2.6085 -2.6085 -2.5296 -2.5296 0.0422 0.0422 0.7718 0.7718 2.1683 2.1683 2.5172 2.5172 3.3986 3.3986 3.7485 3.7485 7.4698 7.4698 9.8466 9.8466 11.6672 11.6672 12.1364 12.1364 k = 0.8110-0.5668-0.3485 ( 3383 PWs) bands (ev): -9.5435 -9.5435 -9.5151 -9.5151 -3.4522 -3.4522 -3.2475 -3.2475 -2.8435 -2.8435 -2.6082 -2.6082 -2.5297 -2.5297 0.0313 0.0313 0.7577 0.7577 2.1677 2.1677 2.5318 2.5318 3.4299 3.4299 3.7717 3.7717 7.4365 7.4365 9.7967 9.7967 11.6316 11.6316 12.1695 12.1695 Writing output data file CdBr2.save init_run : 0.47s CPU 0.89s WALL ( 1 calls) electrons : 110.63s CPU 114.06s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.14s WALL ( 1 calls) potinit : 0.08s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 110.62s CPU 114.05s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.02s WALL ( 1 calls) newd : 0.08s CPU 0.11s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 313 calls) cegterg : 100.67s CPU 101.95s WALL ( 322 calls) Called by sum_band: Called by *egterg: h_psi : 78.11s CPU 79.02s WALL ( 6019 calls) s_psi : 0.97s CPU 0.96s WALL ( 6019 calls) g_psi : 0.09s CPU 0.11s WALL ( 5384 calls) cdiaghg : 23.28s CPU 23.69s WALL ( 5697 calls) cegterg:over : 2.24s CPU 2.23s WALL ( 5384 calls) cegterg:upda : 2.04s CPU 2.05s WALL ( 5384 calls) cegterg:last : 0.92s CPU 1.07s WALL ( 948 calls) cdiaghg:chol : 1.30s CPU 1.36s WALL ( 5697 calls) cdiaghg:inve : 0.64s CPU 0.68s WALL ( 5697 calls) cdiaghg:para : 1.24s CPU 1.35s WALL ( 11394 calls) Called by h_psi: h_psi:vloc : 75.18s CPU 76.34s WALL ( 6019 calls) h_psi:vnl : 2.81s CPU 2.58s WALL ( 6019 calls) add_vuspsi : 1.36s CPU 1.27s WALL ( 6019 calls) General routines calbec : 1.42s CPU 1.30s WALL ( 6019 calls) fft : 0.03s CPU 0.03s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 65.37s CPU 66.44s WALL ( 430316 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.08s CPU 0.23s WALL ( 626 calls) Parallel routines fft_scatter : 16.50s CPU 16.70s WALL ( 430339 calls) PWSCF : 2m 1.17s CPU 2m51.73s WALL This run was terminated on: 15:50:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=