Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:19:57 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: ./NaI.save/ file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 114 94 26 3117 2330 345 Max 115 95 27 3119 2359 348 Sum 4133 3403 957 112257 84399 12459 bravais-lattice index = 14 lattice parameter (alat) = 13.3280 a.u. unit-cell volume = 1140.1361 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.328004 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.715300 celldm(5)= -0.715300 celldm(6)= 0.430600 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.430600 0.902543 0.000000 ) a(3) = ( -0.715300 -0.451271 0.533573 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.477097 0.937079 ) b(2) = ( 0.000000 1.107981 0.937079 ) b(3) = ( 0.000000 0.000000 1.874159 ) PseudoPot. # 1 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Na 9.00 22.98980 Na( 1.00) I 7.00 126.90450 I( 1.00) 4 Sym. Ops., with inversion, found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2846998 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4512713 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.2153002 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.4512713 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 282 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035461 k( 2) = ( 0.0000000 0.0000000 0.0223114), wk = 0.0035461 k( 3) = ( 0.0000000 0.0000000 0.0446228), wk = 0.0035461 k( 4) = ( 0.0000000 0.0000000 0.0669343), wk = 0.0035461 k( 5) = ( 0.0000000 0.0000000 0.0892457), wk = 0.0035461 k( 6) = ( 0.0000000 0.0000000 0.1115571), wk = 0.0035461 k( 7) = ( 0.0000000 0.0000000 0.1338685), wk = 0.0035461 k( 8) = ( 0.0000000 0.0000000 0.1561799), wk = 0.0035461 k( 9) = ( 0.0000000 0.0000000 0.1784913), wk = 0.0035461 k( 10) = ( 0.0000000 0.0000000 0.2008027), wk = 0.0035461 k( 11) = ( 0.0000000 0.0000000 0.2231142), wk = 0.0035461 k( 12) = ( 0.0000000 0.0000000 0.2454256), wk = 0.0035461 k( 13) = ( 0.0000000 0.0000000 0.2677370), wk = 0.0035461 k( 14) = ( 0.0000000 0.0000000 0.2900484), wk = 0.0035461 k( 15) = ( 0.0000000 0.0000000 0.3123598), wk = 0.0035461 k( 16) = ( 0.0000000 0.0000000 0.3346712), wk = 0.0035461 k( 17) = ( 0.0000000 0.0000000 0.3569826), wk = 0.0035461 k( 18) = ( 0.0000000 0.0000000 0.3792941), wk = 0.0035461 k( 19) = ( 0.0000000 0.0000000 0.4016055), wk = 0.0035461 k( 20) = ( 0.0000000 0.0000000 0.4239169), wk = 0.0035461 k( 21) = ( 0.0000000 0.0000000 0.4462283), wk = 0.0035461 k( 22) = ( 0.0000000 0.0000000 0.4685397), wk = 0.0035461 k( 23) = ( 0.0000000 0.0000000 0.4908511), wk = 0.0035461 k( 24) = ( 0.0000000 0.0000000 0.5131625), wk = 0.0035461 k( 25) = ( 0.0000000 0.0000000 0.5354740), wk = 0.0035461 k( 26) = ( 0.0000000 0.0000000 0.5577854), wk = 0.0035461 k( 27) = ( 0.0000000 0.0000000 0.5800968), wk = 0.0035461 k( 28) = ( 0.0000000 0.0000000 0.6024082), wk = 0.0035461 k( 29) = ( 0.0000000 0.0000000 0.6247196), wk = 0.0035461 k( 30) = ( 0.0000000 0.0000000 0.6470311), wk = 0.0035461 k( 31) = ( 0.0000000 0.0000000 0.6693425), wk = 0.0035461 k( 32) = ( 0.0000000 0.0000000 0.6916539), wk = 0.0035461 k( 33) = ( 0.0000000 0.0000000 0.7139653), wk = 0.0035461 k( 34) = ( 0.0000000 0.0000000 0.7362767), wk = 0.0035461 k( 35) = ( 0.0000000 0.0000000 0.7585881), wk = 0.0035461 k( 36) = ( 0.0000000 0.0000000 0.7808995), wk = 0.0035461 k( 37) = ( 0.0000000 0.0000000 0.8032110), wk = 0.0035461 k( 38) = ( 0.0000000 0.0000000 0.8255224), wk = 0.0035461 k( 39) = ( 0.0000000 0.0000000 0.8478338), wk = 0.0035461 k( 40) = ( 0.0000000 0.0000000 0.8701452), wk = 0.0035461 k( 41) = ( 0.0000000 0.0000000 0.8924566), wk = 0.0035461 k( 42) = ( 0.0000000 0.0000000 0.9147680), wk = 0.0035461 k( 43) = ( 0.0000000 0.0000000 0.9370794), wk = 0.0035461 k( 44) = ( 0.0000000 0.0000000 0.9370794), wk = 0.0035461 k( 45) = ( -0.0110560 0.0175246 0.9370794), wk = 0.0035461 k( 46) = ( -0.0221119 0.0350491 0.9370794), wk = 0.0035461 k( 47) = ( -0.0331679 0.0525737 0.9370794), wk = 0.0035461 k( 48) = ( -0.0442238 0.0700982 0.9370794), wk = 0.0035461 k( 49) = ( -0.0552798 0.0876228 0.9370794), wk = 0.0035461 k( 50) = ( -0.0663357 0.1051473 0.9370794), wk = 0.0035461 k( 51) = ( -0.0773917 0.1226719 0.9370794), wk = 0.0035461 k( 52) = ( -0.0884477 0.1401964 0.9370794), wk = 0.0035461 k( 53) = ( -0.0995036 0.1577210 0.9370794), wk = 0.0035461 k( 54) = ( -0.0995036 0.1577210 0.9370794), wk = 0.0035461 k( 55) = ( -0.1078473 0.1709463 0.9214421), wk = 0.0035461 k( 56) = ( -0.1161910 0.1841717 0.9058047), wk = 0.0035461 k( 57) = ( -0.1245346 0.1973971 0.8901673), wk = 0.0035461 k( 58) = ( -0.1328783 0.2106225 0.8745300), wk = 0.0035461 k( 59) = ( -0.1412220 0.2238478 0.8588926), wk = 0.0035461 k( 60) = ( -0.1495657 0.2370732 0.8432552), wk = 0.0035461 k( 61) = ( -0.1579093 0.2502986 0.8276178), wk = 0.0035461 k( 62) = ( -0.1662530 0.2635240 0.8119805), wk = 0.0035461 k( 63) = ( -0.1745967 0.2767493 0.7963431), wk = 0.0035461 k( 64) = ( -0.1829404 0.2899747 0.7807057), wk = 0.0035461 k( 65) = ( -0.1912840 0.3032001 0.7650684), wk = 0.0035461 k( 66) = ( -0.1996277 0.3164254 0.7494310), wk = 0.0035461 k( 67) = ( -0.2079714 0.3296508 0.7337936), wk = 0.0035461 k( 68) = ( -0.2163151 0.3428762 0.7181562), wk = 0.0035461 k( 69) = ( -0.2246587 0.3561016 0.7025189), wk = 0.0035461 k( 70) = ( -0.2330024 0.3693269 0.6868815), wk = 0.0035461 k( 71) = ( -0.2413461 0.3825523 0.6712441), wk = 0.0035461 k( 72) = ( -0.2496898 0.3957777 0.6556068), wk = 0.0035461 k( 73) = ( -0.2580334 0.4090031 0.6399694), wk = 0.0035461 k( 74) = ( -0.2663771 0.4222284 0.6243320), wk = 0.0035461 k( 75) = ( -0.2747208 0.4354538 0.6086946), wk = 0.0035461 k( 76) = ( -0.2830645 0.4486792 0.5930573), wk = 0.0035461 k( 77) = ( -0.2914081 0.4619045 0.5774199), wk = 0.0035461 k( 78) = ( -0.2997518 0.4751299 0.5617825), wk = 0.0035461 k( 79) = ( -0.2997518 0.4751299 0.5617825), wk = 0.0035461 k( 80) = ( -0.2914254 0.4619319 0.5461774), wk = 0.0035461 k( 81) = ( -0.2830989 0.4487338 0.5305724), wk = 0.0035461 k( 82) = ( -0.2747725 0.4355358 0.5149673), wk = 0.0035461 k( 83) = ( -0.2664460 0.4223377 0.4993622), wk = 0.0035461 k( 84) = ( -0.2581196 0.4091397 0.4837572), wk = 0.0035461 k( 85) = ( -0.2497932 0.3959416 0.4681521), wk = 0.0035461 k( 86) = ( -0.2414667 0.3827435 0.4525470), wk = 0.0035461 k( 87) = ( -0.2331403 0.3695455 0.4369419), wk = 0.0035461 k( 88) = ( -0.2248139 0.3563475 0.4213369), wk = 0.0035461 k( 89) = ( -0.2164874 0.3431494 0.4057318), wk = 0.0035461 k( 90) = ( -0.2081610 0.3299513 0.3901268), wk = 0.0035461 k( 91) = ( -0.1998345 0.3167533 0.3745217), wk = 0.0035461 k( 92) = ( -0.1915081 0.3035552 0.3589166), wk = 0.0035461 k( 93) = ( -0.1831817 0.2903572 0.3433115), wk = 0.0035461 k( 94) = ( -0.1748552 0.2771591 0.3277065), wk = 0.0035461 k( 95) = ( -0.1665288 0.2639611 0.3121014), wk = 0.0035461 k( 96) = ( -0.1582023 0.2507630 0.2964963), wk = 0.0035461 k( 97) = ( -0.1498759 0.2375650 0.2808913), wk = 0.0035461 k( 98) = ( -0.1415495 0.2243669 0.2652862), wk = 0.0035461 k( 99) = ( -0.1332230 0.2111689 0.2496811), wk = 0.0035461 k( 100) = ( -0.1248966 0.1979708 0.2340761), wk = 0.0035461 k( 101) = ( -0.1165701 0.1847728 0.2184710), wk = 0.0035461 k( 102) = ( -0.1082437 0.1715747 0.2028659), wk = 0.0035461 k( 103) = ( -0.0999173 0.1583766 0.1872608), wk = 0.0035461 k( 104) = ( -0.0915908 0.1451786 0.1716558), wk = 0.0035461 k( 105) = ( -0.0832644 0.1319805 0.1560507), wk = 0.0035461 k( 106) = ( -0.0749380 0.1187825 0.1404456), wk = 0.0035461 k( 107) = ( -0.0666115 0.1055844 0.1248406), wk = 0.0035461 k( 108) = ( -0.0582851 0.0923864 0.1092355), wk = 0.0035461 k( 109) = ( -0.0499586 0.0791883 0.0936304), wk = 0.0035461 k( 110) = ( -0.0416322 0.0659903 0.0780254), wk = 0.0035461 k( 111) = ( -0.0333058 0.0527922 0.0624203), wk = 0.0035461 k( 112) = ( -0.0249793 0.0395942 0.0468152), wk = 0.0035461 k( 113) = ( -0.0166529 0.0263961 0.0312101), wk = 0.0035461 k( 114) = ( -0.0083264 0.0131981 0.0156051), wk = 0.0035461 k( 115) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035461 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035461 k( 117) = ( 0.0185185 0.0116830 -0.0000000), wk = 0.0035461 k( 118) = ( 0.0370370 0.0233661 -0.0000000), wk = 0.0035461 k( 119) = ( 0.0555556 0.0350491 -0.0000000), wk = 0.0035461 k( 120) = ( 0.0740741 0.0467321 -0.0000000), wk = 0.0035461 k( 121) = ( 0.0925926 0.0584152 -0.0000000), wk = 0.0035461 k( 122) = ( 0.1111111 0.0700982 0.0000000), wk = 0.0035461 k( 123) = ( 0.1296296 0.0817812 -0.0000000), wk = 0.0035461 k( 124) = ( 0.1481482 0.0934643 0.0000000), wk = 0.0035461 k( 125) = ( 0.1666667 0.1051473 -0.0000000), wk = 0.0035461 k( 126) = ( 0.1851852 0.1168303 -0.0000000), wk = 0.0035461 k( 127) = ( 0.2037037 0.1285134 -0.0000000), wk = 0.0035461 k( 128) = ( 0.2222222 0.1401964 0.0000000), wk = 0.0035461 k( 129) = ( 0.2407407 0.1518794 -0.0000000), wk = 0.0035461 k( 130) = ( 0.2592593 0.1635625 -0.0000000), wk = 0.0035461 k( 131) = ( 0.2777778 0.1752455 -0.0000000), wk = 0.0035461 k( 132) = ( 0.2962963 0.1869286 0.0000000), wk = 0.0035461 k( 133) = ( 0.3148148 0.1986116 -0.0000000), wk = 0.0035461 k( 134) = ( 0.3333333 0.2102946 -0.0000000), wk = 0.0035461 k( 135) = ( 0.3518519 0.2219777 -0.0000000), wk = 0.0035461 k( 136) = ( 0.3703704 0.2336607 -0.0000000), wk = 0.0035461 k( 137) = ( 0.3888889 0.2453437 -0.0000000), wk = 0.0035461 k( 138) = ( 0.4074074 0.2570268 -0.0000000), wk = 0.0035461 k( 139) = ( 0.4259259 0.2687098 0.0000000), wk = 0.0035461 k( 140) = ( 0.4444444 0.2803928 0.0000000), wk = 0.0035461 k( 141) = ( 0.4629630 0.2920759 -0.0000000), wk = 0.0035461 k( 142) = ( 0.4814815 0.3037589 -0.0000000), wk = 0.0035461 k( 143) = ( 0.5000000 0.3154419 -0.0000000), wk = 0.0035461 k( 144) = ( 0.5000000 0.3154419 -0.0000000), wk = 0.0035461 k( 145) = ( 0.4916563 0.3286673 0.0156374), wk = 0.0035461 k( 146) = ( 0.4833127 0.3418927 0.0312747), wk = 0.0035461 k( 147) = ( 0.4749690 0.3551180 0.0469121), wk = 0.0035461 k( 148) = ( 0.4666253 0.3683434 0.0625495), wk = 0.0035461 k( 149) = ( 0.4582816 0.3815688 0.0781869), wk = 0.0035461 k( 150) = ( 0.4499379 0.3947942 0.0938242), wk = 0.0035461 k( 151) = ( 0.4415943 0.4080195 0.1094616), wk = 0.0035461 k( 152) = ( 0.4332506 0.4212449 0.1250990), wk = 0.0035461 k( 153) = ( 0.4249069 0.4344703 0.1407363), wk = 0.0035461 k( 154) = ( 0.4165632 0.4476957 0.1563737), wk = 0.0035461 k( 155) = ( 0.4082196 0.4609210 0.1720111), wk = 0.0035461 k( 156) = ( 0.3998759 0.4741464 0.1876485), wk = 0.0035461 k( 157) = ( 0.3915322 0.4873718 0.2032858), wk = 0.0035461 k( 158) = ( 0.3831886 0.5005972 0.2189232), wk = 0.0035461 k( 159) = ( 0.3748449 0.5138225 0.2345606), wk = 0.0035461 k( 160) = ( 0.3665012 0.5270479 0.2501980), wk = 0.0035461 k( 161) = ( 0.3581575 0.5402733 0.2658353), wk = 0.0035461 k( 162) = ( 0.3498139 0.5534986 0.2814727), wk = 0.0035461 k( 163) = ( 0.3414702 0.5667240 0.2971101), wk = 0.0035461 k( 164) = ( 0.3331265 0.5799494 0.3127474), wk = 0.0035461 k( 165) = ( 0.3247828 0.5931748 0.3283848), wk = 0.0035461 k( 166) = ( 0.3164392 0.6064001 0.3440222), wk = 0.0035461 k( 167) = ( 0.3080955 0.6196255 0.3596596), wk = 0.0035461 k( 168) = ( 0.2997518 0.6328509 0.3752969), wk = 0.0035461 k( 169) = ( 0.2997518 0.6328509 0.3752969), wk = 0.0035461 k( 170) = ( 0.2797683 0.6275935 0.3815131), wk = 0.0035461 k( 171) = ( 0.2597849 0.6223362 0.3877293), wk = 0.0035461 k( 172) = ( 0.2398014 0.6170788 0.3939455), wk = 0.0035461 k( 173) = ( 0.2198180 0.6118214 0.4001617), wk = 0.0035461 k( 174) = ( 0.1998345 0.6065641 0.4063779), wk = 0.0035461 k( 175) = ( 0.1798511 0.6013067 0.4125941), wk = 0.0035461 k( 176) = ( 0.1598676 0.5960493 0.4188102), wk = 0.0035461 k( 177) = ( 0.1398842 0.5907920 0.4250264), wk = 0.0035461 k( 178) = ( 0.1199007 0.5855346 0.4312426), wk = 0.0035461 k( 179) = ( 0.0999173 0.5802772 0.4374588), wk = 0.0035461 k( 180) = ( 0.0799338 0.5750199 0.4436750), wk = 0.0035461 k( 181) = ( 0.0599504 0.5697625 0.4498912), wk = 0.0035461 k( 182) = ( 0.0399669 0.5645051 0.4561073), wk = 0.0035461 k( 183) = ( 0.0199834 0.5592478 0.4623235), wk = 0.0035461 k( 184) = ( 0.0000000 0.5539904 0.4685397), wk = 0.0035461 k( 185) = ( 0.0000000 0.5539904 0.4685397), wk = 0.0035461 k( 186) = ( 0.0083333 0.5407814 0.4841577), wk = 0.0035461 k( 187) = ( 0.0166667 0.5275724 0.4997757), wk = 0.0035461 k( 188) = ( 0.0250000 0.5143635 0.5153937), wk = 0.0035461 k( 189) = ( 0.0333333 0.5011545 0.5310117), wk = 0.0035461 k( 190) = ( 0.0416667 0.4879455 0.5466297), wk = 0.0035461 k( 191) = ( 0.0500000 0.4747365 0.5622477), wk = 0.0035461 k( 192) = ( 0.0583333 0.4615275 0.5778657), wk = 0.0035461 k( 193) = ( 0.0666667 0.4483186 0.5934837), wk = 0.0035461 k( 194) = ( 0.0750000 0.4351096 0.6091016), wk = 0.0035461 k( 195) = ( 0.0833333 0.4219006 0.6247196), wk = 0.0035461 k( 196) = ( 0.0916667 0.4086916 0.6403376), wk = 0.0035461 k( 197) = ( 0.1000000 0.3954826 0.6559556), wk = 0.0035461 k( 198) = ( 0.1083333 0.3822737 0.6715736), wk = 0.0035461 k( 199) = ( 0.1166667 0.3690647 0.6871916), wk = 0.0035461 k( 200) = ( 0.1250000 0.3558557 0.7028096), wk = 0.0035461 k( 201) = ( 0.1333333 0.3426467 0.7184276), wk = 0.0035461 k( 202) = ( 0.1416667 0.3294377 0.7340456), wk = 0.0035461 k( 203) = ( 0.1500000 0.3162287 0.7496636), wk = 0.0035461 k( 204) = ( 0.1583333 0.3030198 0.7652815), wk = 0.0035461 k( 205) = ( 0.1666667 0.2898108 0.7808995), wk = 0.0035461 k( 206) = ( 0.1750000 0.2766018 0.7965175), wk = 0.0035461 k( 207) = ( 0.1833333 0.2633928 0.8121355), wk = 0.0035461 k( 208) = ( 0.1916667 0.2501838 0.8277535), wk = 0.0035461 k( 209) = ( 0.2000000 0.2369749 0.8433715), wk = 0.0035461 k( 210) = ( 0.2083333 0.2237659 0.8589895), wk = 0.0035461 k( 211) = ( 0.2166667 0.2105569 0.8746075), wk = 0.0035461 k( 212) = ( 0.2250000 0.1973479 0.8902255), wk = 0.0035461 k( 213) = ( 0.2333333 0.1841389 0.9058435), wk = 0.0035461 k( 214) = ( 0.2416667 0.1709299 0.9214615), wk = 0.0035461 k( 215) = ( 0.2500000 0.1577210 0.9370794), wk = 0.0035461 k( 216) = ( 0.2500000 0.1577210 0.9370794), wk = 0.0035461 k( 217) = ( 0.2656250 0.1675785 0.9254241), wk = 0.0035461 k( 218) = ( 0.2812500 0.1774361 0.9137687), wk = 0.0035461 k( 219) = ( 0.2968750 0.1872936 0.9021134), wk = 0.0035461 k( 220) = ( 0.3125000 0.1971512 0.8904581), wk = 0.0035461 k( 221) = ( 0.3281250 0.2070088 0.8788027), wk = 0.0035461 k( 222) = ( 0.3437500 0.2168663 0.8671473), wk = 0.0035461 k( 223) = ( 0.3593750 0.2267239 0.8554920), wk = 0.0035461 k( 224) = ( 0.3750000 0.2365815 0.8438366), wk = 0.0035461 k( 225) = ( 0.3906250 0.2464390 0.8321813), wk = 0.0035461 k( 226) = ( 0.4062500 0.2562966 0.8205260), wk = 0.0035461 k( 227) = ( 0.4218750 0.2661541 0.8088706), wk = 0.0035461 k( 228) = ( 0.4375000 0.2760117 0.7972153), wk = 0.0035461 k( 229) = ( 0.4531250 0.2858693 0.7855599), wk = 0.0035461 k( 230) = ( 0.4687500 0.2957268 0.7739046), wk = 0.0035461 k( 231) = ( 0.4843750 0.3055844 0.7622492), wk = 0.0035461 k( 232) = ( 0.5000000 0.3154419 0.7505939), wk = 0.0035461 k( 233) = ( 0.5000000 0.3154419 0.7505939), wk = 0.0035461 k( 234) = ( 0.5000000 0.3154419 0.7285176), wk = 0.0035461 k( 235) = ( 0.5000000 0.3154419 0.7064413), wk = 0.0035461 k( 236) = ( 0.5000000 0.3154419 0.6843650), wk = 0.0035461 k( 237) = ( 0.5000000 0.3154419 0.6622887), wk = 0.0035461 k( 238) = ( 0.5000000 0.3154419 0.6402124), wk = 0.0035461 k( 239) = ( 0.5000000 0.3154419 0.6181361), wk = 0.0035461 k( 240) = ( 0.5000000 0.3154419 0.5960598), wk = 0.0035461 k( 241) = ( 0.5000000 0.3154419 0.5739835), wk = 0.0035461 k( 242) = ( 0.5000000 0.3154419 0.5519073), wk = 0.0035461 k( 243) = ( 0.5000000 0.3154419 0.5298310), wk = 0.0035461 k( 244) = ( 0.5000000 0.3154419 0.5077547), wk = 0.0035461 k( 245) = ( 0.5000000 0.3154419 0.4856784), wk = 0.0035461 k( 246) = ( 0.5000000 0.3154419 0.4636021), wk = 0.0035461 k( 247) = ( 0.5000000 0.3154419 0.4415258), wk = 0.0035461 k( 248) = ( 0.5000000 0.3154419 0.4194495), wk = 0.0035461 k( 249) = ( 0.5000000 0.3154419 0.3973732), wk = 0.0035461 k( 250) = ( 0.5000000 0.3154419 0.3752969), wk = 0.0035461 k( 251) = ( 0.5000000 0.3154419 0.3532206), wk = 0.0035461 k( 252) = ( 0.5000000 0.3154419 0.3311443), wk = 0.0035461 k( 253) = ( 0.5000000 0.3154419 0.3090681), wk = 0.0035461 k( 254) = ( 0.5000000 0.3154419 0.2869918), wk = 0.0035461 k( 255) = ( 0.5000000 0.3154419 0.2649155), wk = 0.0035461 k( 256) = ( 0.5000000 0.3154419 0.2428392), wk = 0.0035461 k( 257) = ( 0.5000000 0.3154419 0.2207629), wk = 0.0035461 k( 258) = ( 0.5000000 0.3154419 0.1986866), wk = 0.0035461 k( 259) = ( 0.5000000 0.3154419 0.1766103), wk = 0.0035461 k( 260) = ( 0.5000000 0.3154419 0.1545340), wk = 0.0035461 k( 261) = ( 0.5000000 0.3154419 0.1324577), wk = 0.0035461 k( 262) = ( 0.5000000 0.3154419 0.1103815), wk = 0.0035461 k( 263) = ( 0.5000000 0.3154419 0.0883052), wk = 0.0035461 k( 264) = ( 0.5000000 0.3154419 0.0662289), wk = 0.0035461 k( 265) = ( 0.5000000 0.3154419 0.0441526), wk = 0.0035461 k( 266) = ( 0.5000000 0.3154419 0.0220763), wk = 0.0035461 k( 267) = ( 0.5000000 0.3154419 -0.0000000), wk = 0.0035461 k( 268) = ( 0.0000000 0.0000000 0.9370794), wk = 0.0035461 k( 269) = ( 0.0178571 0.0112658 0.9370794), wk = 0.0035461 k( 270) = ( 0.0357143 0.0225316 0.9370794), wk = 0.0035461 k( 271) = ( 0.0535714 0.0337974 0.9370794), wk = 0.0035461 k( 272) = ( 0.0714286 0.0450631 0.9370794), wk = 0.0035461 k( 273) = ( 0.0892857 0.0563289 0.9370794), wk = 0.0035461 k( 274) = ( 0.1071429 0.0675947 0.9370794), wk = 0.0035461 k( 275) = ( 0.1250000 0.0788605 0.9370794), wk = 0.0035461 k( 276) = ( 0.1428571 0.0901263 0.9370794), wk = 0.0035461 k( 277) = ( 0.1607143 0.1013921 0.9370794), wk = 0.0035461 k( 278) = ( 0.1785714 0.1126578 0.9370794), wk = 0.0035461 k( 279) = ( 0.1964286 0.1239236 0.9370794), wk = 0.0035461 k( 280) = ( 0.2142857 0.1351894 0.9370794), wk = 0.0035461 k( 281) = ( 0.2321429 0.1464552 0.9370794), wk = 0.0035461 k( 282) = ( 0.2500000 0.1577210 0.9370794), wk = 0.0035461 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035461 k( 2) = ( 0.0000000 0.0000000 0.0119048), wk = 0.0035461 k( 3) = ( 0.0000000 0.0000000 0.0238095), wk = 0.0035461 k( 4) = ( 0.0000000 0.0000000 0.0357143), wk = 0.0035461 k( 5) = ( 0.0000000 0.0000000 0.0476190), wk = 0.0035461 k( 6) = ( 0.0000000 0.0000000 0.0595238), wk = 0.0035461 k( 7) = ( 0.0000000 0.0000000 0.0714286), wk = 0.0035461 k( 8) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0035461 k( 9) = ( 0.0000000 0.0000000 0.0952381), wk = 0.0035461 k( 10) = ( 0.0000000 0.0000000 0.1071429), wk = 0.0035461 k( 11) = ( 0.0000000 0.0000000 0.1190476), wk = 0.0035461 k( 12) = ( 0.0000000 0.0000000 0.1309524), wk = 0.0035461 k( 13) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0035461 k( 14) = ( 0.0000000 0.0000000 0.1547619), wk = 0.0035461 k( 15) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0035461 k( 16) = ( 0.0000000 0.0000000 0.1785714), wk = 0.0035461 k( 17) = ( 0.0000000 0.0000000 0.1904762), wk = 0.0035461 k( 18) = ( 0.0000000 0.0000000 0.2023809), wk = 0.0035461 k( 19) = ( 0.0000000 0.0000000 0.2142857), wk = 0.0035461 k( 20) = ( 0.0000000 0.0000000 0.2261905), wk = 0.0035461 k( 21) = ( 0.0000000 0.0000000 0.2380952), wk = 0.0035461 k( 22) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0035461 k( 23) = ( 0.0000000 0.0000000 0.2619048), wk = 0.0035461 k( 24) = ( 0.0000000 0.0000000 0.2738095), wk = 0.0035461 k( 25) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0035461 k( 26) = ( 0.0000000 0.0000000 0.2976190), wk = 0.0035461 k( 27) = ( 0.0000000 0.0000000 0.3095238), wk = 0.0035461 k( 28) = ( 0.0000000 0.0000000 0.3214286), wk = 0.0035461 k( 29) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0035461 k( 30) = ( 0.0000000 0.0000000 0.3452381), wk = 0.0035461 k( 31) = ( 0.0000000 0.0000000 0.3571429), wk = 0.0035461 k( 32) = ( 0.0000000 0.0000000 0.3690476), wk = 0.0035461 k( 33) = ( 0.0000000 0.0000000 0.3809524), wk = 0.0035461 k( 34) = ( 0.0000000 0.0000000 0.3928571), wk = 0.0035461 k( 35) = ( 0.0000000 0.0000000 0.4047619), wk = 0.0035461 k( 36) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0035461 k( 37) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0035461 k( 38) = ( 0.0000000 0.0000000 0.4404762), wk = 0.0035461 k( 39) = ( 0.0000000 0.0000000 0.4523810), wk = 0.0035461 k( 40) = ( 0.0000000 0.0000000 0.4642857), wk = 0.0035461 k( 41) = ( 0.0000000 0.0000000 0.4761905), wk = 0.0035461 k( 42) = ( 0.0000000 0.0000000 0.4880952), wk = 0.0035461 k( 43) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035461 k( 44) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035461 k( 45) = ( -0.0110560 0.0110560 0.5000000), wk = 0.0035461 k( 46) = ( -0.0221119 0.0221119 0.5000000), wk = 0.0035461 k( 47) = ( -0.0331679 0.0331679 0.5000000), wk = 0.0035461 k( 48) = ( -0.0442238 0.0442238 0.5000000), wk = 0.0035461 k( 49) = ( -0.0552798 0.0552798 0.5000000), wk = 0.0035461 k( 50) = ( -0.0663357 0.0663357 0.5000000), wk = 0.0035461 k( 51) = ( -0.0773917 0.0773917 0.5000000), wk = 0.0035461 k( 52) = ( -0.0884477 0.0884477 0.5000000), wk = 0.0035461 k( 53) = ( -0.0995036 0.0995036 0.5000000), wk = 0.0035461 k( 54) = ( -0.0995036 0.0995036 0.5000000), wk = 0.0035461 k( 55) = ( -0.1078473 0.1078473 0.4916563), wk = 0.0035461 k( 56) = ( -0.1161910 0.1161910 0.4833127), wk = 0.0035461 k( 57) = ( -0.1245346 0.1245346 0.4749690), wk = 0.0035461 k( 58) = ( -0.1328783 0.1328783 0.4666253), wk = 0.0035461 k( 59) = ( -0.1412220 0.1412220 0.4582816), wk = 0.0035461 k( 60) = ( -0.1495657 0.1495657 0.4499379), wk = 0.0035461 k( 61) = ( -0.1579093 0.1579093 0.4415943), wk = 0.0035461 k( 62) = ( -0.1662530 0.1662530 0.4332506), wk = 0.0035461 k( 63) = ( -0.1745967 0.1745967 0.4249069), wk = 0.0035461 k( 64) = ( -0.1829404 0.1829404 0.4165632), wk = 0.0035461 k( 65) = ( -0.1912840 0.1912840 0.4082196), wk = 0.0035461 k( 66) = ( -0.1996277 0.1996277 0.3998759), wk = 0.0035461 k( 67) = ( -0.2079714 0.2079714 0.3915322), wk = 0.0035461 k( 68) = ( -0.2163151 0.2163151 0.3831886), wk = 0.0035461 k( 69) = ( -0.2246587 0.2246587 0.3748449), wk = 0.0035461 k( 70) = ( -0.2330024 0.2330024 0.3665012), wk = 0.0035461 k( 71) = ( -0.2413461 0.2413461 0.3581575), wk = 0.0035461 k( 72) = ( -0.2496898 0.2496898 0.3498139), wk = 0.0035461 k( 73) = ( -0.2580334 0.2580334 0.3414702), wk = 0.0035461 k( 74) = ( -0.2663771 0.2663771 0.3331265), wk = 0.0035461 k( 75) = ( -0.2747208 0.2747208 0.3247828), wk = 0.0035461 k( 76) = ( -0.2830645 0.2830645 0.3164392), wk = 0.0035461 k( 77) = ( -0.2914081 0.2914081 0.3080955), wk = 0.0035461 k( 78) = ( -0.2997518 0.2997518 0.2997518), wk = 0.0035461 k( 79) = ( -0.2997518 0.2997518 0.2997518), wk = 0.0035461 k( 80) = ( -0.2914254 0.2914254 0.2914254), wk = 0.0035461 k( 81) = ( -0.2830989 0.2830989 0.2830989), wk = 0.0035461 k( 82) = ( -0.2747725 0.2747725 0.2747725), wk = 0.0035461 k( 83) = ( -0.2664460 0.2664460 0.2664461), wk = 0.0035461 k( 84) = ( -0.2581196 0.2581196 0.2581196), wk = 0.0035461 k( 85) = ( -0.2497932 0.2497932 0.2497932), wk = 0.0035461 k( 86) = ( -0.2414667 0.2414667 0.2414667), wk = 0.0035461 k( 87) = ( -0.2331403 0.2331403 0.2331403), wk = 0.0035461 k( 88) = ( -0.2248139 0.2248139 0.2248139), wk = 0.0035461 k( 89) = ( -0.2164874 0.2164874 0.2164874), wk = 0.0035461 k( 90) = ( -0.2081610 0.2081610 0.2081610), wk = 0.0035461 k( 91) = ( -0.1998345 0.1998345 0.1998345), wk = 0.0035461 k( 92) = ( -0.1915081 0.1915081 0.1915081), wk = 0.0035461 k( 93) = ( -0.1831817 0.1831817 0.1831817), wk = 0.0035461 k( 94) = ( -0.1748552 0.1748552 0.1748552), wk = 0.0035461 k( 95) = ( -0.1665288 0.1665288 0.1665288), wk = 0.0035461 k( 96) = ( -0.1582023 0.1582023 0.1582023), wk = 0.0035461 k( 97) = ( -0.1498759 0.1498759 0.1498759), wk = 0.0035461 k( 98) = ( -0.1415495 0.1415495 0.1415495), wk = 0.0035461 k( 99) = ( -0.1332230 0.1332230 0.1332230), wk = 0.0035461 k( 100) = ( -0.1248966 0.1248966 0.1248966), wk = 0.0035461 k( 101) = ( -0.1165701 0.1165701 0.1165701), wk = 0.0035461 k( 102) = ( -0.1082437 0.1082437 0.1082437), wk = 0.0035461 k( 103) = ( -0.0999173 0.0999173 0.0999173), wk = 0.0035461 k( 104) = ( -0.0915908 0.0915908 0.0915908), wk = 0.0035461 k( 105) = ( -0.0832644 0.0832644 0.0832644), wk = 0.0035461 k( 106) = ( -0.0749380 0.0749379 0.0749380), wk = 0.0035461 k( 107) = ( -0.0666115 0.0666115 0.0666115), wk = 0.0035461 k( 108) = ( -0.0582851 0.0582851 0.0582851), wk = 0.0035461 k( 109) = ( -0.0499586 0.0499586 0.0499586), wk = 0.0035461 k( 110) = ( -0.0416322 0.0416322 0.0416322), wk = 0.0035461 k( 111) = ( -0.0333058 0.0333058 0.0333058), wk = 0.0035461 k( 112) = ( -0.0249793 0.0249793 0.0249793), wk = 0.0035461 k( 113) = ( -0.0166529 0.0166529 0.0166529), wk = 0.0035461 k( 114) = ( -0.0083264 0.0083264 0.0083264), wk = 0.0035461 k( 115) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035461 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035461 k( 117) = ( 0.0185185 0.0185185 -0.0185185), wk = 0.0035461 k( 118) = ( 0.0370370 0.0370370 -0.0370370), wk = 0.0035461 k( 119) = ( 0.0555556 0.0555556 -0.0555556), wk = 0.0035461 k( 120) = ( 0.0740741 0.0740741 -0.0740741), wk = 0.0035461 k( 121) = ( 0.0925926 0.0925926 -0.0925926), wk = 0.0035461 k( 122) = ( 0.1111111 0.1111111 -0.1111111), wk = 0.0035461 k( 123) = ( 0.1296296 0.1296296 -0.1296296), wk = 0.0035461 k( 124) = ( 0.1481482 0.1481482 -0.1481481), wk = 0.0035461 k( 125) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0035461 k( 126) = ( 0.1851852 0.1851852 -0.1851852), wk = 0.0035461 k( 127) = ( 0.2037037 0.2037037 -0.2037037), wk = 0.0035461 k( 128) = ( 0.2222222 0.2222222 -0.2222222), wk = 0.0035461 k( 129) = ( 0.2407407 0.2407407 -0.2407407), wk = 0.0035461 k( 130) = ( 0.2592593 0.2592593 -0.2592593), wk = 0.0035461 k( 131) = ( 0.2777778 0.2777778 -0.2777778), wk = 0.0035461 k( 132) = ( 0.2962963 0.2962963 -0.2962963), wk = 0.0035461 k( 133) = ( 0.3148148 0.3148148 -0.3148148), wk = 0.0035461 k( 134) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0035461 k( 135) = ( 0.3518519 0.3518518 -0.3518519), wk = 0.0035461 k( 136) = ( 0.3703704 0.3703704 -0.3703704), wk = 0.0035461 k( 137) = ( 0.3888889 0.3888889 -0.3888889), wk = 0.0035461 k( 138) = ( 0.4074074 0.4074074 -0.4074074), wk = 0.0035461 k( 139) = ( 0.4259259 0.4259259 -0.4259259), wk = 0.0035461 k( 140) = ( 0.4444444 0.4444444 -0.4444444), wk = 0.0035461 k( 141) = ( 0.4629630 0.4629630 -0.4629630), wk = 0.0035461 k( 142) = ( 0.4814815 0.4814815 -0.4814815), wk = 0.0035461 k( 143) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0035461 k( 144) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0035461 k( 145) = ( 0.4916563 0.5083437 -0.4916563), wk = 0.0035461 k( 146) = ( 0.4833127 0.5166873 -0.4833126), wk = 0.0035461 k( 147) = ( 0.4749690 0.5250310 -0.4749690), wk = 0.0035461 k( 148) = ( 0.4666253 0.5333747 -0.4666253), wk = 0.0035461 k( 149) = ( 0.4582816 0.5417184 -0.4582816), wk = 0.0035461 k( 150) = ( 0.4499379 0.5500620 -0.4499379), wk = 0.0035461 k( 151) = ( 0.4415943 0.5584057 -0.4415943), wk = 0.0035461 k( 152) = ( 0.4332506 0.5667494 -0.4332506), wk = 0.0035461 k( 153) = ( 0.4249069 0.5750931 -0.4249069), wk = 0.0035461 k( 154) = ( 0.4165632 0.5834367 -0.4165632), wk = 0.0035461 k( 155) = ( 0.4082196 0.5917804 -0.4082196), wk = 0.0035461 k( 156) = ( 0.3998759 0.6001241 -0.3998759), wk = 0.0035461 k( 157) = ( 0.3915322 0.6084678 -0.3915322), wk = 0.0035461 k( 158) = ( 0.3831886 0.6168114 -0.3831885), wk = 0.0035461 k( 159) = ( 0.3748449 0.6251551 -0.3748449), wk = 0.0035461 k( 160) = ( 0.3665012 0.6334988 -0.3665012), wk = 0.0035461 k( 161) = ( 0.3581575 0.6418425 -0.3581575), wk = 0.0035461 k( 162) = ( 0.3498139 0.6501861 -0.3498139), wk = 0.0035461 k( 163) = ( 0.3414702 0.6585298 -0.3414702), wk = 0.0035461 k( 164) = ( 0.3331265 0.6668735 -0.3331265), wk = 0.0035461 k( 165) = ( 0.3247828 0.6752172 -0.3247828), wk = 0.0035461 k( 166) = ( 0.3164392 0.6835608 -0.3164392), wk = 0.0035461 k( 167) = ( 0.3080955 0.6919045 -0.3080955), wk = 0.0035461 k( 168) = ( 0.2997518 0.7002482 -0.2997518), wk = 0.0035461 k( 169) = ( 0.2997518 0.7002482 -0.2997518), wk = 0.0035461 k( 170) = ( 0.2797683 0.6868983 -0.2797683), wk = 0.0035461 k( 171) = ( 0.2597849 0.6735484 -0.2597849), wk = 0.0035461 k( 172) = ( 0.2398014 0.6601985 -0.2398014), wk = 0.0035461 k( 173) = ( 0.2198180 0.6468487 -0.2198180), wk = 0.0035461 k( 174) = ( 0.1998345 0.6334988 -0.1998345), wk = 0.0035461 k( 175) = ( 0.1798511 0.6201489 -0.1798511), wk = 0.0035461 k( 176) = ( 0.1598676 0.6067990 -0.1598676), wk = 0.0035461 k( 177) = ( 0.1398842 0.5934492 -0.1398842), wk = 0.0035461 k( 178) = ( 0.1199007 0.5800993 -0.1199007), wk = 0.0035461 k( 179) = ( 0.0999173 0.5667494 -0.0999173), wk = 0.0035461 k( 180) = ( 0.0799338 0.5533995 -0.0799338), wk = 0.0035461 k( 181) = ( 0.0599504 0.5400496 -0.0599504), wk = 0.0035461 k( 182) = ( 0.0399669 0.5266998 -0.0399669), wk = 0.0035461 k( 183) = ( 0.0199834 0.5133499 -0.0199834), wk = 0.0035461 k( 184) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0035461 k( 185) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0035461 k( 186) = ( 0.0083333 0.4916667 0.0083333), wk = 0.0035461 k( 187) = ( 0.0166667 0.4833333 0.0166667), wk = 0.0035461 k( 188) = ( 0.0250000 0.4750000 0.0250000), wk = 0.0035461 k( 189) = ( 0.0333333 0.4666667 0.0333333), wk = 0.0035461 k( 190) = ( 0.0416667 0.4583333 0.0416667), wk = 0.0035461 k( 191) = ( 0.0500000 0.4500000 0.0500000), wk = 0.0035461 k( 192) = ( 0.0583333 0.4416667 0.0583333), wk = 0.0035461 k( 193) = ( 0.0666667 0.4333333 0.0666667), wk = 0.0035461 k( 194) = ( 0.0750000 0.4250000 0.0750000), wk = 0.0035461 k( 195) = ( 0.0833333 0.4166667 0.0833333), wk = 0.0035461 k( 196) = ( 0.0916667 0.4083333 0.0916667), wk = 0.0035461 k( 197) = ( 0.1000000 0.4000000 0.1000000), wk = 0.0035461 k( 198) = ( 0.1083333 0.3916667 0.1083333), wk = 0.0035461 k( 199) = ( 0.1166667 0.3833333 0.1166667), wk = 0.0035461 k( 200) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0035461 k( 201) = ( 0.1333333 0.3666667 0.1333333), wk = 0.0035461 k( 202) = ( 0.1416667 0.3583333 0.1416667), wk = 0.0035461 k( 203) = ( 0.1500000 0.3500000 0.1500000), wk = 0.0035461 k( 204) = ( 0.1583333 0.3416667 0.1583333), wk = 0.0035461 k( 205) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0035461 k( 206) = ( 0.1750000 0.3250000 0.1750000), wk = 0.0035461 k( 207) = ( 0.1833333 0.3166667 0.1833333), wk = 0.0035461 k( 208) = ( 0.1916667 0.3083333 0.1916667), wk = 0.0035461 k( 209) = ( 0.2000000 0.3000000 0.2000000), wk = 0.0035461 k( 210) = ( 0.2083333 0.2916667 0.2083333), wk = 0.0035461 k( 211) = ( 0.2166667 0.2833333 0.2166667), wk = 0.0035461 k( 212) = ( 0.2250000 0.2750000 0.2250000), wk = 0.0035461 k( 213) = ( 0.2333333 0.2666667 0.2333333), wk = 0.0035461 k( 214) = ( 0.2416667 0.2583333 0.2416667), wk = 0.0035461 k( 215) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0035461 k( 216) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0035461 k( 217) = ( 0.2656250 0.2656250 0.2281560), wk = 0.0035461 k( 218) = ( 0.2812500 0.2812500 0.2063121), wk = 0.0035461 k( 219) = ( 0.2968750 0.2968750 0.1844681), wk = 0.0035461 k( 220) = ( 0.3125000 0.3125000 0.1626241), wk = 0.0035461 k( 221) = ( 0.3281250 0.3281250 0.1407801), wk = 0.0035461 k( 222) = ( 0.3437500 0.3437500 0.1189361), wk = 0.0035461 k( 223) = ( 0.3593750 0.3593750 0.0970922), wk = 0.0035461 k( 224) = ( 0.3750000 0.3750000 0.0752482), wk = 0.0035461 k( 225) = ( 0.3906250 0.3906250 0.0534042), wk = 0.0035461 k( 226) = ( 0.4062500 0.4062500 0.0315602), wk = 0.0035461 k( 227) = ( 0.4218750 0.4218750 0.0097163), wk = 0.0035461 k( 228) = ( 0.4375000 0.4375000 -0.0121277), wk = 0.0035461 k( 229) = ( 0.4531250 0.4531250 -0.0339717), wk = 0.0035461 k( 230) = ( 0.4687500 0.4687500 -0.0558157), wk = 0.0035461 k( 231) = ( 0.4843750 0.4843750 -0.0776596), wk = 0.0035461 k( 232) = ( 0.5000000 0.5000000 -0.0995036), wk = 0.0035461 k( 233) = ( 0.5000000 0.5000000 -0.0995036), wk = 0.0035461 k( 234) = ( 0.5000000 0.5000000 -0.1112829), wk = 0.0035461 k( 235) = ( 0.5000000 0.5000000 -0.1230622), wk = 0.0035461 k( 236) = ( 0.5000000 0.5000000 -0.1348415), wk = 0.0035461 k( 237) = ( 0.5000000 0.5000000 -0.1466208), wk = 0.0035461 k( 238) = ( 0.5000000 0.5000000 -0.1584001), wk = 0.0035461 k( 239) = ( 0.5000000 0.5000000 -0.1701795), wk = 0.0035461 k( 240) = ( 0.5000000 0.5000000 -0.1819588), wk = 0.0035461 k( 241) = ( 0.5000000 0.5000000 -0.1937381), wk = 0.0035461 k( 242) = ( 0.5000000 0.5000000 -0.2055174), wk = 0.0035461 k( 243) = ( 0.5000000 0.5000000 -0.2172967), wk = 0.0035461 k( 244) = ( 0.5000000 0.5000000 -0.2290760), wk = 0.0035461 k( 245) = ( 0.5000000 0.5000000 -0.2408553), wk = 0.0035461 k( 246) = ( 0.5000000 0.5000000 -0.2526346), wk = 0.0035461 k( 247) = ( 0.5000000 0.5000000 -0.2644139), wk = 0.0035461 k( 248) = ( 0.5000000 0.5000000 -0.2761932), wk = 0.0035461 k( 249) = ( 0.5000000 0.5000000 -0.2879725), wk = 0.0035461 k( 250) = ( 0.5000000 0.5000000 -0.2997518), wk = 0.0035461 k( 251) = ( 0.5000000 0.5000000 -0.3115311), wk = 0.0035461 k( 252) = ( 0.5000000 0.5000000 -0.3233104), wk = 0.0035461 k( 253) = ( 0.5000000 0.5000000 -0.3350897), wk = 0.0035461 k( 254) = ( 0.5000000 0.5000000 -0.3468690), wk = 0.0035461 k( 255) = ( 0.5000000 0.5000000 -0.3586483), wk = 0.0035461 k( 256) = ( 0.5000000 0.5000000 -0.3704276), wk = 0.0035461 k( 257) = ( 0.5000000 0.5000000 -0.3822069), wk = 0.0035461 k( 258) = ( 0.5000000 0.5000000 -0.3939862), wk = 0.0035461 k( 259) = ( 0.5000000 0.5000000 -0.4057656), wk = 0.0035461 k( 260) = ( 0.5000000 0.5000000 -0.4175449), wk = 0.0035461 k( 261) = ( 0.5000000 0.5000000 -0.4293242), wk = 0.0035461 k( 262) = ( 0.5000000 0.5000000 -0.4411035), wk = 0.0035461 k( 263) = ( 0.5000000 0.5000000 -0.4528828), wk = 0.0035461 k( 264) = ( 0.5000000 0.5000000 -0.4646621), wk = 0.0035461 k( 265) = ( 0.5000000 0.5000000 -0.4764414), wk = 0.0035461 k( 266) = ( 0.5000000 0.5000000 -0.4882207), wk = 0.0035461 k( 267) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0035461 k( 268) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035461 k( 269) = ( 0.0178571 0.0178571 0.4821429), wk = 0.0035461 k( 270) = ( 0.0357143 0.0357143 0.4642857), wk = 0.0035461 k( 271) = ( 0.0535714 0.0535714 0.4464286), wk = 0.0035461 k( 272) = ( 0.0714286 0.0714286 0.4285714), wk = 0.0035461 k( 273) = ( 0.0892857 0.0892857 0.4107143), wk = 0.0035461 k( 274) = ( 0.1071429 0.1071429 0.3928571), wk = 0.0035461 k( 275) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0035461 k( 276) = ( 0.1428571 0.1428571 0.3571429), wk = 0.0035461 k( 277) = ( 0.1607143 0.1607143 0.3392857), wk = 0.0035461 k( 278) = ( 0.1785714 0.1785714 0.3214286), wk = 0.0035461 k( 279) = ( 0.1964286 0.1964286 0.3035714), wk = 0.0035461 k( 280) = ( 0.2142857 0.2142857 0.2857143), wk = 0.0035461 k( 281) = ( 0.2321429 0.2321429 0.2678571), wk = 0.0035461 k( 282) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0035461 Dense grid: 112257 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 84399 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 584, 40) NL pseudopotentials 0.43 Mb ( 292, 96) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.02 Mb ( 3119) G-vector shells 0.01 Mb ( 1434) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.43 Mb ( 584, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.12 Mb ( 96, 2, 40) The potential is recalculated from file : ./NaI.save/charge-density.dat Starting wfc are 36 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.6 secs Computing kpt #: 2 total cpu time spent up to now is 3.3 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 4.8 secs Computing kpt #: 5 total cpu time spent up to now is 5.4 secs Computing kpt #: 6 total cpu time spent up to now is 6.1 secs Computing kpt #: 7 total cpu time spent up to now is 6.8 secs Computing kpt #: 8 total cpu time spent up to now is 7.5 secs Computing kpt #: 9 total cpu time spent up to now is 8.1 secs Computing kpt #: 10 total cpu time spent up to now is 8.7 secs Computing kpt #: 11 total cpu time spent up to now is 9.2 secs Computing kpt #: 12 total cpu time spent up to now is 9.8 secs Computing kpt #: 13 total cpu time spent up to now is 10.4 secs Computing kpt #: 14 total cpu time spent up to now is 10.9 secs Computing kpt #: 15 total cpu time spent up to now is 11.5 secs Computing kpt #: 16 total cpu time spent up to now is 12.0 secs Computing kpt #: 17 total cpu time spent up to now is 12.5 secs Computing kpt #: 18 total cpu time spent up to now is 13.1 secs Computing kpt #: 19 total cpu time spent up to now is 13.6 secs Computing kpt #: 20 total cpu time spent up to now is 14.1 secs Computing kpt #: 21 total cpu time spent up to now is 14.7 secs Computing kpt #: 22 total cpu time spent up to now is 15.2 secs Computing kpt #: 23 total cpu time spent up to now is 15.8 secs Computing kpt #: 24 total cpu time spent up to now is 16.3 secs Computing kpt #: 25 total cpu time spent up to now is 16.9 secs Computing kpt #: 26 total cpu time spent up to now is 17.4 secs Computing kpt #: 27 total cpu time spent up to now is 18.0 secs Computing kpt #: 28 total cpu time spent up to now is 18.5 secs Computing kpt #: 29 total cpu time spent up to now is 19.1 secs Computing kpt #: 30 total cpu time spent up to now is 19.6 secs Computing kpt #: 31 total cpu time spent up to now is 20.1 secs Computing kpt #: 32 total cpu time spent up to now is 20.7 secs Computing kpt #: 33 total cpu time spent up to now is 21.4 secs Computing kpt #: 34 total cpu time spent up to now is 22.1 secs Computing kpt #: 35 total cpu time spent up to now is 22.7 secs Computing kpt #: 36 total cpu time spent up to now is 23.3 secs Computing kpt #: 37 total cpu time spent up to now is 23.8 secs Computing kpt #: 38 total cpu time spent up to now is 24.3 secs Computing kpt #: 39 total cpu time spent up to now is 24.8 secs Computing kpt #: 40 total cpu time spent up to now is 25.3 secs Computing kpt #: 41 total cpu time spent up to now is 25.8 secs Computing kpt #: 42 total cpu time spent up to now is 26.3 secs Computing kpt #: 43 total cpu time spent up to now is 26.8 secs Computing kpt #: 44 total cpu time spent up to now is 27.3 secs Computing kpt #: 45 total cpu time spent up to now is 27.8 secs Computing kpt #: 46 total cpu time spent up to now is 28.3 secs Computing kpt #: 47 total cpu time spent up to now is 28.8 secs Computing kpt #: 48 total cpu time spent up to now is 29.3 secs Computing kpt #: 49 total cpu time spent up to now is 29.8 secs Computing kpt #: 50 total cpu time spent up to now is 30.3 secs Computing kpt #: 51 total cpu time spent up to now is 30.8 secs Computing kpt #: 52 total cpu time spent up to now is 31.4 secs Computing kpt #: 53 total cpu time spent up to now is 31.9 secs Computing kpt #: 54 total cpu time spent up to now is 32.4 secs Computing kpt #: 55 total cpu time spent up to now is 32.9 secs Computing kpt #: 56 total cpu time spent up to now is 33.4 secs Computing kpt #: 57 total cpu time spent up to now is 34.0 secs Computing kpt #: 58 total cpu time spent up to now is 34.5 secs Computing kpt #: 59 total cpu time spent up to now is 35.0 secs Computing kpt #: 60 total cpu time spent up to now is 35.5 secs Computing kpt #: 61 total cpu time spent up to now is 36.1 secs Computing kpt #: 62 total cpu time spent up to now is 36.6 secs Computing kpt #: 63 total cpu time spent up to now is 37.1 secs Computing kpt #: 64 total cpu time spent up to now is 37.6 secs Computing kpt #: 65 total cpu time spent up to now is 38.2 secs Computing kpt #: 66 total cpu time spent up to now is 38.7 secs Computing kpt #: 67 total cpu time spent up to now is 39.2 secs Computing kpt #: 68 total cpu time spent up to now is 39.8 secs Computing kpt #: 69 total cpu time spent up to now is 40.3 secs Computing kpt #: 70 total cpu time spent up to now is 40.8 secs Computing kpt #: 71 total cpu time spent up to now is 41.4 secs Computing kpt #: 72 total cpu time spent up to now is 41.9 secs Computing kpt #: 73 total cpu time spent up to now is 42.4 secs Computing kpt #: 74 total cpu time spent up to now is 43.0 secs Computing kpt #: 75 total cpu time spent up to now is 43.5 secs Computing kpt #: 76 total cpu time spent up to now is 44.0 secs Computing kpt #: 77 total cpu time spent up to now is 44.6 secs Computing kpt #: 78 total cpu time spent up to now is 45.1 secs Computing kpt #: 79 total cpu time spent up to now is 45.7 secs Computing kpt #: 80 total cpu time spent up to now is 46.2 secs Computing kpt #: 81 total cpu time spent up to now is 46.8 secs Computing kpt #: 82 total cpu time spent up to now is 47.3 secs Computing kpt #: 83 total cpu time spent up to now is 47.9 secs Computing kpt #: 84 total cpu time spent up to now is 48.4 secs Computing kpt #: 85 total cpu time spent up to now is 48.9 secs Computing kpt #: 86 total cpu time spent up to now is 49.5 secs Computing kpt #: 87 total cpu time spent up to now is 50.0 secs Computing kpt #: 88 total cpu time spent up to now is 50.6 secs Computing kpt #: 89 total cpu time spent up to now is 51.1 secs Computing kpt #: 90 total cpu time spent up to now is 51.7 secs Computing kpt #: 91 total cpu time spent up to now is 52.2 secs Computing kpt #: 92 total cpu time spent up to now is 52.7 secs Computing kpt #: 93 total cpu time spent up to now is 53.3 secs Computing kpt #: 94 total cpu time spent up to now is 53.8 secs Computing kpt #: 95 total cpu time spent up to now is 54.3 secs Computing kpt #: 96 total cpu time spent up to now is 54.8 secs Computing kpt #: 97 total cpu time spent up to now is 55.3 secs Computing kpt #: 98 total cpu time spent up to now is 55.9 secs Computing kpt #: 99 total cpu time spent up to now is 56.4 secs Computing kpt #: 100 total cpu time spent up to now is 56.9 secs Computing kpt #: 101 total cpu time spent up to now is 57.4 secs Computing kpt #: 102 total cpu time spent up to now is 58.0 secs Computing kpt #: 103 total cpu time spent up to now is 58.5 secs Computing kpt #: 104 total cpu time spent up to now is 59.0 secs Computing kpt #: 105 total cpu time spent up to now is 59.6 secs Computing kpt #: 106 total cpu time spent up to now is 60.1 secs Computing kpt #: 107 total cpu time spent up to now is 60.7 secs Computing kpt #: 108 total cpu time spent up to now is 61.2 secs Computing kpt #: 109 total cpu time spent up to now is 61.8 secs Computing kpt #: 110 total cpu time spent up to now is 62.4 secs Computing kpt #: 111 total cpu time spent up to now is 63.0 secs Computing kpt #: 112 total cpu time spent up to now is 63.6 secs Computing kpt #: 113 total cpu time spent up to now is 64.1 secs Computing kpt #: 114 total cpu time spent up to now is 64.7 secs Computing kpt #: 115 total cpu time spent up to now is 65.2 secs Computing kpt #: 116 total cpu time spent up to now is 65.7 secs Computing kpt #: 117 total cpu time spent up to now is 66.3 secs Computing kpt #: 118 total cpu time spent up to now is 66.8 secs Computing kpt #: 119 total cpu time spent up to now is 67.3 secs Computing kpt #: 120 total cpu time spent up to now is 67.9 secs Computing kpt #: 121 total cpu time spent up to now is 68.4 secs Computing kpt #: 122 total cpu time spent up to now is 69.0 secs Computing kpt #: 123 total cpu time spent up to now is 69.5 secs Computing kpt #: 124 total cpu time spent up to now is 70.0 secs Computing kpt #: 125 total cpu time spent up to now is 70.6 secs Computing kpt #: 126 total cpu time spent up to now is 71.1 secs Computing kpt #: 127 total cpu time spent up to now is 71.7 secs Computing kpt #: 128 total cpu time spent up to now is 72.2 secs Computing kpt #: 129 total cpu time spent up to now is 72.8 secs Computing kpt #: 130 total cpu time spent up to now is 73.3 secs Computing kpt #: 131 total cpu time spent up to now is 73.9 secs Computing kpt #: 132 total cpu time spent up to now is 74.6 secs Computing kpt #: 133 total cpu time spent up to now is 75.3 secs Computing kpt #: 134 total cpu time spent up to now is 75.9 secs Computing kpt #: 135 total cpu time spent up to now is 76.4 secs Computing kpt #: 136 total cpu time spent up to now is 77.0 secs Computing kpt #: 137 total cpu time spent up to now is 77.6 secs Computing kpt #: 138 total cpu time spent up to now is 78.1 secs Computing kpt #: 139 total cpu time spent up to now is 78.6 secs Computing kpt #: 140 total cpu time spent up to now is 79.2 secs Computing kpt #: 141 total cpu time spent up to now is 79.7 secs Computing kpt #: 142 total cpu time spent up to now is 80.2 secs Computing kpt #: 143 total cpu time spent up to now is 80.8 secs Computing kpt #: 144 total cpu time spent up to now is 81.3 secs Computing kpt #: 145 total cpu time spent up to now is 81.8 secs Computing kpt #: 146 total cpu time spent up to now is 82.3 secs Computing kpt #: 147 total cpu time spent up to now is 82.9 secs Computing kpt #: 148 total cpu time spent up to now is 83.4 secs Computing kpt #: 149 total cpu time spent up to now is 84.0 secs Computing kpt #: 150 total cpu time spent up to now is 84.5 secs Computing kpt #: 151 total cpu time spent up to now is 85.1 secs Computing kpt #: 152 total cpu time spent up to now is 85.6 secs Computing kpt #: 153 total cpu time spent up to now is 86.2 secs Computing kpt #: 154 total cpu time spent up to now is 86.7 secs Computing kpt #: 155 total cpu time spent up to now is 87.3 secs Computing kpt #: 156 total cpu time spent up to now is 88.0 secs Computing kpt #: 157 total cpu time spent up to now is 88.7 secs Computing kpt #: 158 total cpu time spent up to now is 89.3 secs Computing kpt #: 159 total cpu time spent up to now is 90.0 secs Computing kpt #: 160 total cpu time spent up to now is 90.6 secs Computing kpt #: 161 total cpu time spent up to now is 91.1 secs Computing kpt #: 162 total cpu time spent up to now is 91.7 secs Computing kpt #: 163 total cpu time spent up to now is 92.2 secs Computing kpt #: 164 total cpu time spent up to now is 92.7 secs Computing kpt #: 165 total cpu time spent up to now is 93.3 secs Computing kpt #: 166 total cpu time spent up to now is 93.8 secs Computing kpt #: 167 total cpu time spent up to now is 94.4 secs Computing kpt #: 168 total cpu time spent up to now is 94.9 secs Computing kpt #: 169 total cpu time spent up to now is 95.5 secs Computing kpt #: 170 total cpu time spent up to now is 96.0 secs Computing kpt #: 171 total cpu time spent up to now is 96.6 secs Computing kpt #: 172 total cpu time spent up to now is 97.1 secs Computing kpt #: 173 total cpu time spent up to now is 97.6 secs Computing kpt #: 174 total cpu time spent up to now is 98.2 secs Computing kpt #: 175 total cpu time spent up to now is 98.7 secs Computing kpt #: 176 total cpu time spent up to now is 99.3 secs Computing kpt #: 177 total cpu time spent up to now is 99.8 secs Computing kpt #: 178 total cpu time spent up to now is 100.3 secs Computing kpt #: 179 total cpu time spent up to now is 100.9 secs Computing kpt #: 180 total cpu time spent up to now is 101.4 secs Computing kpt #: 181 total cpu time spent up to now is 102.0 secs Computing kpt #: 182 total cpu time spent up to now is 102.5 secs Computing kpt #: 183 total cpu time spent up to now is 103.1 secs Computing kpt #: 184 total cpu time spent up to now is 103.6 secs Computing kpt #: 185 total cpu time spent up to now is 104.2 secs Computing kpt #: 186 total cpu time spent up to now is 104.7 secs Computing kpt #: 187 total cpu time spent up to now is 105.3 secs Computing kpt #: 188 total cpu time spent up to now is 105.8 secs Computing kpt #: 189 total cpu time spent up to now is 106.4 secs Computing kpt #: 190 total cpu time spent up to now is 107.1 secs Computing kpt #: 191 total cpu time spent up to now is 107.6 secs Computing kpt #: 192 total cpu time spent up to now is 108.2 secs Computing kpt #: 193 total cpu time spent up to now is 108.7 secs Computing kpt #: 194 total cpu time spent up to now is 109.2 secs Computing kpt #: 195 total cpu time spent up to now is 109.7 secs Computing kpt #: 196 total cpu time spent up to now is 110.3 secs Computing kpt #: 197 total cpu time spent up to now is 110.8 secs Computing kpt #: 198 total cpu time spent up to now is 111.3 secs Computing kpt #: 199 total cpu time spent up to now is 111.8 secs Computing kpt #: 200 total cpu time spent up to now is 112.3 secs Computing kpt #: 201 total cpu time spent up to now is 112.9 secs Computing kpt #: 202 total cpu time spent up to now is 113.4 secs Computing kpt #: 203 total cpu time spent up to now is 113.9 secs Computing kpt #: 204 total cpu time spent up to now is 114.5 secs Computing kpt #: 205 total cpu time spent up to now is 115.0 secs Computing kpt #: 206 total cpu time spent up to now is 115.5 secs Computing kpt #: 207 total cpu time spent up to now is 116.1 secs Computing kpt #: 208 total cpu time spent up to now is 116.6 secs Computing kpt #: 209 total cpu time spent up to now is 117.2 secs Computing kpt #: 210 total cpu time spent up to now is 117.7 secs Computing kpt #: 211 total cpu time spent up to now is 118.3 secs Computing kpt #: 212 total cpu time spent up to now is 118.8 secs Computing kpt #: 213 total cpu time spent up to now is 119.4 secs Computing kpt #: 214 total cpu time spent up to now is 119.9 secs Computing kpt #: 215 total cpu time spent up to now is 120.4 secs Computing kpt #: 216 total cpu time spent up to now is 120.9 secs Computing kpt #: 217 total cpu time spent up to now is 121.5 secs Computing kpt #: 218 total cpu time spent up to now is 122.0 secs Computing kpt #: 219 total cpu time spent up to now is 122.6 secs Computing kpt #: 220 total cpu time spent up to now is 123.1 secs Computing kpt #: 221 total cpu time spent up to now is 123.6 secs Computing kpt #: 222 total cpu time spent up to now is 124.2 secs Computing kpt #: 223 total cpu time spent up to now is 124.7 secs Computing kpt #: 224 total cpu time spent up to now is 125.2 secs Computing kpt #: 225 total cpu time spent up to now is 125.8 secs Computing kpt #: 226 total cpu time spent up to now is 126.3 secs Computing kpt #: 227 total cpu time spent up to now is 126.8 secs Computing kpt #: 228 total cpu time spent up to now is 127.3 secs Computing kpt #: 229 total cpu time spent up to now is 127.9 secs Computing kpt #: 230 total cpu time spent up to now is 128.4 secs Computing kpt #: 231 total cpu time spent up to now is 128.9 secs Computing kpt #: 232 total cpu time spent up to now is 129.5 secs Computing kpt #: 233 total cpu time spent up to now is 130.0 secs Computing kpt #: 234 total cpu time spent up to now is 130.5 secs Computing kpt #: 235 total cpu time spent up to now is 131.0 secs Computing kpt #: 236 total cpu time spent up to now is 131.5 secs Computing kpt #: 237 total cpu time spent up to now is 132.1 secs Computing kpt #: 238 total cpu time spent up to now is 132.6 secs Computing kpt #: 239 total cpu time spent up to now is 133.1 secs Computing kpt #: 240 total cpu time spent up to now is 133.6 secs Computing kpt #: 241 total cpu time spent up to now is 134.1 secs Computing kpt #: 242 total cpu time spent up to now is 134.7 secs Computing kpt #: 243 total cpu time spent up to now is 135.2 secs Computing kpt #: 244 total cpu time spent up to now is 135.7 secs Computing kpt #: 245 total cpu time spent up to now is 136.2 secs Computing kpt #: 246 total cpu time spent up to now is 136.7 secs Computing kpt #: 247 total cpu time spent up to now is 137.3 secs Computing kpt #: 248 total cpu time spent up to now is 137.8 secs Computing kpt #: 249 total cpu time spent up to now is 138.3 secs Computing kpt #: 250 total cpu time spent up to now is 138.9 secs Computing kpt #: 251 total cpu time spent up to now is 139.4 secs Computing kpt #: 252 total cpu time spent up to now is 139.9 secs Computing kpt #: 253 total cpu time spent up to now is 140.5 secs Computing kpt #: 254 total cpu time spent up to now is 141.0 secs Computing kpt #: 255 total cpu time spent up to now is 141.5 secs Computing kpt #: 256 total cpu time spent up to now is 142.1 secs Computing kpt #: 257 total cpu time spent up to now is 142.7 secs Computing kpt #: 258 total cpu time spent up to now is 143.2 secs Computing kpt #: 259 total cpu time spent up to now is 143.8 secs Computing kpt #: 260 total cpu time spent up to now is 144.3 secs Computing kpt #: 261 total cpu time spent up to now is 144.8 secs Computing kpt #: 262 total cpu time spent up to now is 145.4 secs Computing kpt #: 263 total cpu time spent up to now is 145.9 secs Computing kpt #: 264 total cpu time spent up to now is 146.4 secs Computing kpt #: 265 total cpu time spent up to now is 147.0 secs Computing kpt #: 266 total cpu time spent up to now is 147.5 secs Computing kpt #: 267 total cpu time spent up to now is 148.0 secs Computing kpt #: 268 total cpu time spent up to now is 148.6 secs Computing kpt #: 269 total cpu time spent up to now is 149.1 secs Computing kpt #: 270 total cpu time spent up to now is 149.6 secs Computing kpt #: 271 total cpu time spent up to now is 150.1 secs Computing kpt #: 272 total cpu time spent up to now is 150.6 secs Computing kpt #: 273 total cpu time spent up to now is 151.1 secs Computing kpt #: 274 total cpu time spent up to now is 151.7 secs Computing kpt #: 275 total cpu time spent up to now is 152.2 secs Computing kpt #: 276 total cpu time spent up to now is 152.7 secs Computing kpt #: 277 total cpu time spent up to now is 153.3 secs Computing kpt #: 278 total cpu time spent up to now is 153.8 secs Computing kpt #: 279 total cpu time spent up to now is 154.4 secs Computing kpt #: 280 total cpu time spent up to now is 154.9 secs Computing kpt #: 281 total cpu time spent up to now is 155.5 secs Computing kpt #: 282 total cpu time spent up to now is 156.0 secs ethr = 3.13E-08, avg # of iterations = 15.6 total cpu time spent up to now is 156.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 10601 PWs) bands (ev): -51.2312 -51.2312 -51.2307 -51.2307 -23.2562 -23.2562 -23.2518 -23.2518 -23.0849 -23.0849 -23.0793 -23.0793 -23.0660 -23.0660 -23.0638 -23.0638 -10.0118 -10.0118 -9.4021 -9.4021 -0.9846 -0.9846 -0.1224 -0.1224 -0.0630 -0.0630 0.3279 0.3279 0.6334 0.6334 1.4661 1.4661 2.5669 2.5669 5.1932 5.1932 5.5838 5.5838 7.4057 7.4057 k = 0.0000 0.0000 0.0223 ( 10601 PWs) bands (ev): -51.2312 -51.2312 -51.2307 -51.2307 -23.2562 -23.2562 -23.2518 -23.2518 -23.0849 -23.0849 -23.0793 -23.0793 -23.0660 -23.0660 -23.0638 -23.0638 -10.0116 -10.0116 -9.4023 -9.4023 -0.9845 -0.9845 -0.1276 -0.1276 -0.0597 -0.0597 0.3268 0.3268 0.6314 0.6314 1.4665 1.4665 2.5727 2.5727 5.1961 5.1961 5.5858 5.5858 7.4047 7.4047 k = 0.0000 0.0000 0.0446 ( 10597 PWs) bands (ev): -51.2312 -51.2312 -51.2307 -51.2307 -23.2562 -23.2562 -23.2518 -23.2518 -23.0849 -23.0849 -23.0793 -23.0793 -23.0660 -23.0660 -23.0638 -23.0638 -10.0107 -10.0107 -9.4028 -9.4028 -0.9843 -0.9843 -0.1408 -0.1408 -0.0521 -0.0521 0.3237 0.3237 0.6255 0.6255 1.4677 1.4677 2.5901 2.5901 5.2048 5.2048 5.5916 5.5916 7.4019 7.4019 k = 0.0000 0.0000 0.0669 ( 10581 PWs) bands (ev): -51.2311 -51.2311 -51.2307 -51.2307 -23.2562 -23.2562 -23.2518 -23.2518 -23.0849 -23.0849 -23.0793 -23.0793 -23.0660 -23.0660 -23.0638 -23.0638 -10.0094 -10.0094 -9.4036 -9.4036 -0.9840 -0.9840 -0.1586 -0.1586 -0.0436 -0.0436 0.3186 0.3186 0.6161 0.6161 1.4697 1.4697 2.6185 2.6185 5.2193 5.2193 5.6012 5.6012 7.3974 7.3974 k = 0.0000 0.0000 0.0892 ( 10591 PWs) bands (ev): -51.2311 -51.2311 -51.2307 -51.2307 -23.2562 -23.2562 -23.2518 -23.2518 -23.0849 -23.0849 -23.0793 -23.0793 -23.0660 -23.0660 -23.0638 -23.0638 -10.0075 -10.0075 -9.4047 -9.4047 -0.9836 -0.9836 -0.1794 -0.1794 -0.0358 -0.0358 0.3114 0.3114 0.6035 0.6035 1.4726 1.4726 2.6573 2.6573 5.2394 5.2394 5.6146 5.6146 7.3917 7.3917 k = 0.0000 0.0000 0.1116 ( 10609 PWs) bands (ev): -51.2311 -51.2311 -51.2308 -51.2308 -23.2562 -23.2562 -23.2519 -23.2519 -23.0849 -23.0849 -23.0793 -23.0793 -23.0660 -23.0660 -23.0638 -23.0638 -10.0050 -10.0050 -9.4062 -9.4062 -0.9831 -0.9831 -0.2024 -0.2024 -0.0294 -0.0294 0.3024 0.3024 0.5886 0.5886 1.4763 1.4763 2.7059 2.7059 5.2649 5.2649 5.6315 5.6315 7.3822 7.3822 k = 0.0000 0.0000 0.1339 ( 10617 PWs) bands (ev): -51.2311 -51.2311 -51.2308 -51.2308 -23.2562 -23.2562 -23.2519 -23.2519 -23.0849 -23.0849 -23.0794 -23.0794 -23.0660 -23.0660 -23.0638 -23.0638 -10.0021 -10.0021 -9.4080 -9.4080 -0.9826 -0.9826 -0.2270 -0.2270 -0.0247 -0.0247 0.2916 0.2916 0.5721 0.5721 1.4809 1.4809 2.7633 2.7633 5.2954 5.2954 5.6519 5.6519 7.2551 7.2551 k = 0.0000 0.0000 0.1562 ( 10597 PWs) bands (ev): -51.2311 -51.2311 -51.2308 -51.2308 -23.2562 -23.2562 -23.2519 -23.2519 -23.0848 -23.0848 -23.0794 -23.0794 -23.0660 -23.0660 -23.0638 -23.0638 -9.9986 -9.9986 -9.4101 -9.4101 -0.9820 -0.9820 -0.2532 -0.2532 -0.0220 -0.0220 0.2791 0.2791 0.5547 0.5547 1.4862 1.4862 2.8287 2.8287 5.3305 5.3305 5.6754 5.6754 7.1088 7.1088 k = 0.0000 0.0000 0.1785 ( 10587 PWs) bands (ev): -51.2311 -51.2311 -51.2308 -51.2308 -23.2562 -23.2562 -23.2519 -23.2519 -23.0848 -23.0848 -23.0794 -23.0794 -23.0660 -23.0660 -23.0638 -23.0638 -9.9946 -9.9946 -9.4126 -9.4126 -0.9815 -0.9815 -0.2805 -0.2805 -0.0213 -0.0213 0.2652 0.2652 0.5373 0.5373 1.4921 1.4921 2.9012 2.9012 5.3696 5.3696 5.7020 5.7020 6.9635 6.9635 k = 0.0000 0.0000 0.2008 ( 10583 PWs) bands (ev): -51.2311 -51.2311 -51.2308 -51.2308 -23.2561 -23.2561 -23.2519 -23.2519 -23.0848 -23.0848 -23.0794 -23.0794 -23.0660 -23.0660 -23.0638 -23.0638 -9.9901 -9.9901 -9.4154 -9.4154 -0.9810 -0.9810 -0.3088 -0.3088 -0.0229 -0.0229 0.2500 0.2500 0.5206 0.5206 1.4985 1.4985 2.9799 2.9799 5.4117 5.4117 5.7312 5.7312 6.8213 6.8213 k = 0.0000 0.0000 0.2231 ( 10567 PWs) bands (ev): -51.2311 -51.2311 -51.2307 -51.2307 -23.2561 -23.2561 -23.2519 -23.2519 -23.0847 -23.0847 -23.0794 -23.0794 -23.0659 -23.0659 -23.0638 -23.0638 -9.9851 -9.9851 -9.4185 -9.4185 -0.9806 -0.9806 -0.3379 -0.3379 -0.0267 -0.0267 0.2338 0.2338 0.5052 0.5052 1.5051 1.5051 3.0640 3.0640 5.4555 5.4555 5.7630 5.7630 6.6844 6.6844 k = 0.0000 0.0000 0.2454 ( 10571 PWs) bands (ev): -51.2311 -51.2311 -51.2308 -51.2308 -23.2561 -23.2561 -23.2519 -23.2519 -23.0847 -23.0847 -23.0795 -23.0795 -23.0659 -23.0659 -23.0638 -23.0638 -9.9796 -9.9796 -9.4219 -9.4219 -0.9804 -0.9804 -0.3675 -0.3675 -0.0328 -0.0328 0.2168 0.2168 0.4918 0.4918 1.5117 1.5117 3.1528 3.1528 5.4987 5.4987 5.7968 5.7968 6.5556 6.5556 k = 0.0000 0.0000 0.2677 ( 10553 PWs) bands (ev): -51.2311 -51.2311 -51.2307 -51.2307 -23.2560 -23.2560 -23.2520 -23.2520 -23.0846 -23.0846 -23.0795 -23.0795 -23.0659 -23.0659 -23.0638 -23.0638 -9.9737 -9.9737 -9.4257 -9.4257 -0.9803 -0.9803 -0.3976 -0.3976 -0.0412 -0.0412 0.1995 0.1995 0.4806 0.4806 1.5183 1.5183 3.2455 3.2455 5.5375 5.5375 5.8324 5.8324 6.4389 6.4389 k = 0.0000 0.0000 0.2900 ( 10555 PWs) bands (ev): -51.2311 -51.2311 -51.2307 -51.2307 -23.2559 -23.2559 -23.2520 -23.2520 -23.0846 -23.0846 -23.0796 -23.0796 -23.0658 -23.0658 -23.0638 -23.0638 -9.9673 -9.9673 -9.4298 -9.4298 -0.9805 -0.9805 -0.4278 -0.4278 -0.0519 -0.0519 0.1819 0.1819 0.4721 0.4721 1.5244 1.5244 3.3415 3.3415 5.5658 5.5658 5.8695 5.8695 6.3408 6.3408 k = 0.0000 0.0000 0.3124 ( 10539 PWs) bands (ev): -51.2311 -51.2311 -51.2307 -51.2307 -23.2559 -23.2559 -23.2520 -23.2520 -23.0845 -23.0845 -23.0796 -23.0796 -23.0658 -23.0658 -23.0638 -23.0638 -9.9604 -9.9604 -9.4342 -9.4342 -0.9810 -0.9810 -0.4581 -0.4581 -0.0647 -0.0647 0.1645 0.1645 0.4664 0.4664 1.5300 1.5300 3.4398 3.4398 5.5747 5.5747 5.9076 5.9076 6.2704 6.2704 k = 0.0000 0.0000 0.3347 ( 10537 PWs) bands (ev): -51.2311 -51.2311 -51.2308 -51.2308 -23.2559 -23.2559 -23.2521 -23.2521 -23.0845 -23.0845 -23.0797 -23.0797 -23.0658 -23.0658 -23.0638 -23.0638 -9.9532 -9.9532 -9.4389 -9.4389 -0.9817 -0.9817 -0.4883 -0.4883 -0.0793 -0.0793 0.1474 0.1474 0.4635 0.4635 1.5348 1.5348 3.5399 3.5399 5.5554 5.5554 5.9462 5.9462 6.2369 6.2369 k = 0.0000 0.0000 0.3570 ( 10533 PWs) bands (ev): -51.2311 -51.2311 -51.2307 -51.2307 -23.2558 -23.2558 -23.2521 -23.2521 -23.0844 -23.0844 -23.0797 -23.0797 -23.0657 -23.0657 -23.0639 -23.0639 -9.9456 -9.9456 -9.4440 -9.4440 -0.9828 -0.9828 -0.5182 -0.5182 -0.0954 -0.0954 0.1306 0.1306 0.4635 0.4635 1.5387 1.5387 3.6410 3.6410 5.5055 5.5055 5.9851 5.9851 6.2425 6.2425 k = 0.0000 0.0000 0.3793 ( 10537 PWs) bands (ev): -51.2311 -51.2311 -51.2308 -51.2308 -23.2558 -23.2558 -23.2522 -23.2522 -23.0844 -23.0844 -23.0798 -23.0798 -23.0657 -23.0657 -23.0639 -23.0639 -9.9376 -9.9376 -9.4494 -9.4494 -0.9841 -0.9841 -0.5477 -0.5477 -0.1126 -0.1126 0.1143 0.1143 0.4664 0.4664 1.5415 1.5415 3.7420 3.7420 5.4318 5.4318 6.0242 6.0242 6.2804 6.2804 k = 0.0000 0.0000 0.4016 ( 10549 PWs) bands (ev): -51.2311 -51.2311 -51.2308 -51.2308 -23.2557 -23.2557 -23.2522 -23.2522 -23.0843 -23.0843 -23.0799 -23.0799 -23.0657 -23.0657 -23.0640 -23.0640 -9.9292 -9.9292 -9.4551 -9.4551 -0.9858 -0.9858 -0.5767 -0.5767 -0.1305 -0.1305 0.0984 0.0984 0.4721 0.4721 1.5430 1.5430 3.8422 3.8422 5.3438 5.3438 6.0633 6.0633 6.3409 6.3409 k = 0.0000 0.0000 0.4239 ( 10543 PWs) bands (ev): -51.2311 -51.2311 -51.2308 -51.2308 -23.2557 -23.2557 -23.2523 -23.2523 -23.0843 -23.0843 -23.0799 -23.0799 -23.0657 -23.0657 -23.0640 -23.0640 -9.9205 -9.9205 -9.4611 -9.4611 -0.9878 -0.9878 -0.6050 -0.6050 -0.1486 -0.1486 0.0829 0.0829 0.4804 0.4804 1.5432 1.5432 3.9404 3.9404 5.2487 5.2487 6.1023 6.1023 6.4165 6.4165 k = 0.0000 0.0000 0.4462 ( 10555 PWs) bands (ev): -51.2311 -51.2311 -51.2308 -51.2308 -23.2556 -23.2556 -23.2524 -23.2524 -23.0842 -23.0842 -23.0801 -23.0801 -23.0656 -23.0656 -23.0641 -23.0641 -9.9114 -9.9114 -9.4674 -9.4674 -0.9902 -0.9902 -0.6327 -0.6327 -0.1667 -0.1667 0.0678 0.0678 0.4912 0.4912 1.5420 1.5420 4.0354 4.0354 5.1513 5.1513 6.1408 6.1408 6.5027 6.5027 k = 0.0000 0.0000 0.4685 ( 10545 PWs) bands (ev): -51.2311 -51.2311 -51.2308 -51.2308 -23.2556 -23.2556 -23.2524 -23.2524 -23.0841 -23.0841 -23.0801 -23.0801 -23.0656 -23.0656 -23.0641 -23.0641 -9.9021 -9.9021 -9.4740 -9.4740 -0.9928 -0.9928 -0.6596 -0.6596 -0.1843 -0.1843 0.0531 0.0531 0.5045 0.5045 1.5392 1.5392 4.1258 4.1258 5.0543 5.0543 6.1787 6.1787 6.5966 6.5966 k = 0.0000 0.0000 0.4909 ( 10557 PWs) bands (ev): -51.2311 -51.2311 -51.2308 -51.2308 -23.2556 -23.2556 -23.2525 -23.2525 -23.0841 -23.0841 -23.0802 -23.0802 -23.0656 -23.0656 -23.0641 -23.0641 -9.8925 -9.8925 -9.4809 -9.4809 -0.9957 -0.9957 -0.6857 -0.6857 -0.2011 -0.2011 0.0386 0.0386 0.5200 0.5200 1.5347 1.5347 4.2102 4.2102 4.9595 4.9595 6.2158 6.2158 6.6962 6.6962 k = 0.0000 0.0000 0.5132 ( 10548 PWs) bands (ev): -51.2311 -51.2311 -51.2308 -51.2308 -23.2555 -23.2555 -23.2525 -23.2525 -23.0840 -23.0840 -23.0803 -23.0803 -23.0656 -23.0656 -23.0641 -23.0641 -9.8826 -9.8826 -9.4881 -9.4881 -0.9987 -0.9987 -0.7109 -0.7109 -0.2170 -0.2170 0.0245 0.0245 0.5377 0.5377 1.5286 1.5286 4.2870 4.2870 4.8681 4.8681 6.2520 6.2520 6.8002 6.8002 k = 0.0000 0.0000 0.5355 ( 10556 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2554 -23.2554 -23.2526 -23.2526 -23.0839 -23.0839 -23.0804 -23.0804 -23.0656 -23.0656 -23.0642 -23.0642 -9.8724 -9.8724 -9.4956 -9.4956 -1.0019 -1.0019 -0.7353 -0.7353 -0.2316 -0.2316 0.0105 0.0105 0.5574 0.5574 1.5207 1.5207 4.3545 4.3545 4.7808 4.7808 6.2870 6.2870 6.8828 6.8828 k = 0.0000 0.0000 0.5578 ( 10562 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2554 -23.2554 -23.2527 -23.2527 -23.0839 -23.0839 -23.0805 -23.0805 -23.0655 -23.0655 -23.0642 -23.0642 -9.8621 -9.8621 -9.5034 -9.5034 -1.0052 -1.0052 -0.7586 -0.7586 -0.2449 -0.2449 -0.0032 -0.0032 0.5790 0.5790 1.5111 1.5111 4.4114 4.4114 4.6982 4.6982 6.3208 6.3208 6.8608 6.8608 k = 0.0000 0.0000 0.5801 ( 10568 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2553 -23.2553 -23.2528 -23.2528 -23.0838 -23.0838 -23.0806 -23.0806 -23.0655 -23.0655 -23.0643 -23.0643 -9.8515 -9.8515 -9.5115 -9.5115 -1.0085 -1.0085 -0.7811 -0.7811 -0.2566 -0.2566 -0.0167 -0.0167 0.6023 0.6023 1.4997 1.4997 4.4564 4.4564 4.6206 4.6206 6.3533 6.3533 6.8555 6.8555 k = 0.0000 0.0000 0.6024 ( 10574 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2553 -23.2553 -23.2529 -23.2529 -23.0837 -23.0837 -23.0807 -23.0807 -23.0655 -23.0655 -23.0643 -23.0643 -9.8408 -9.8408 -9.5198 -9.5198 -1.0117 -1.0117 -0.8026 -0.8026 -0.2668 -0.2668 -0.0302 -0.0302 0.6272 0.6272 1.4865 1.4865 4.4888 4.4888 4.5485 4.5485 6.3844 6.3844 6.8679 6.8679 k = 0.0000 0.0000 0.6247 ( 10588 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2552 -23.2552 -23.2530 -23.2530 -23.0836 -23.0836 -23.0808 -23.0808 -23.0655 -23.0655 -23.0644 -23.0644 -9.8299 -9.8299 -9.5284 -9.5284 -1.0148 -1.0148 -0.8231 -0.8231 -0.2752 -0.2752 -0.0435 -0.0435 0.6537 0.6537 1.4715 1.4715 4.4820 4.4820 4.5087 4.5087 6.4143 6.4143 6.8981 6.8981 k = 0.0000 0.0000 0.6470 ( 10582 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2551 -23.2551 -23.2530 -23.2530 -23.0835 -23.0835 -23.0809 -23.0809 -23.0654 -23.0654 -23.0644 -23.0644 -9.8189 -9.8189 -9.5372 -9.5372 -1.0177 -1.0177 -0.8426 -0.8426 -0.2819 -0.2819 -0.0569 -0.0569 0.6815 0.6815 1.4548 1.4548 4.4215 4.4215 4.5165 4.5165 6.4433 6.4433 6.9451 6.9451 k = 0.0000 0.0000 0.6693 ( 10576 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2551 -23.2551 -23.2531 -23.2531 -23.0834 -23.0834 -23.0810 -23.0810 -23.0654 -23.0654 -23.0645 -23.0645 -9.8077 -9.8077 -9.5463 -9.5463 -1.0203 -1.0203 -0.8611 -0.8611 -0.2868 -0.2868 -0.0702 -0.0702 0.7105 0.7105 1.4364 1.4364 4.3670 4.3670 4.5135 4.5135 6.4715 6.4715 7.0076 7.0076 k = 0.0000 0.0000 0.6917 ( 10584 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2550 -23.2550 -23.2532 -23.2532 -23.0834 -23.0834 -23.0811 -23.0811 -23.0654 -23.0654 -23.0645 -23.0645 -9.7964 -9.7964 -9.5557 -9.5557 -1.0226 -1.0226 -0.8787 -0.8787 -0.2900 -0.2900 -0.0835 -0.0835 0.7407 0.7407 1.4163 1.4163 4.3187 4.3187 4.5011 4.5011 6.4994 6.4994 7.0835 7.0835 k = 0.0000 0.0000 0.7140 ( 10580 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2549 -23.2549 -23.2533 -23.2533 -23.0833 -23.0833 -23.0812 -23.0812 -23.0653 -23.0653 -23.0645 -23.0645 -9.7851 -9.7851 -9.5652 -9.5652 -1.0244 -1.0244 -0.8952 -0.8952 -0.2915 -0.2915 -0.0969 -0.0969 0.7718 0.7718 1.3945 1.3945 4.2767 4.2767 4.4811 4.4811 6.5270 6.5270 7.1386 7.1386 k = 0.0000 0.0000 0.7363 ( 10588 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2549 -23.2549 -23.2534 -23.2534 -23.0832 -23.0832 -23.0813 -23.0813 -23.0653 -23.0653 -23.0646 -23.0646 -9.7736 -9.7736 -9.5750 -9.5750 -1.0257 -1.0257 -0.9108 -0.9108 -0.2913 -0.2913 -0.1103 -0.1103 0.8037 0.8037 1.3713 1.3713 4.2410 4.2410 4.4554 4.4554 6.5548 6.5548 7.1105 7.1105 k = 0.0000 0.0000 0.7586 ( 10576 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2548 -23.2548 -23.2534 -23.2534 -23.0831 -23.0831 -23.0814 -23.0814 -23.0652 -23.0652 -23.0646 -23.0646 -9.7622 -9.7622 -9.5849 -9.5849 -1.0264 -1.0264 -0.9253 -0.9253 -0.2894 -0.2894 -0.1238 -0.1238 0.8364 0.8364 1.3465 1.3465 4.2115 4.2115 4.4255 4.4255 6.5826 6.5826 7.0804 7.0804 k = 0.0000 0.0000 0.7809 ( 10588 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2547 -23.2547 -23.2535 -23.2535 -23.0830 -23.0830 -23.0815 -23.0815 -23.0652 -23.0652 -23.0647 -23.0647 -9.7507 -9.7507 -9.5951 -9.5951 -1.0265 -1.0265 -0.9388 -0.9388 -0.2860 -0.2860 -0.1373 -0.1373 0.8696 0.8696 1.3204 1.3204 4.1884 4.1884 4.3931 4.3931 6.6107 6.6107 7.0492 7.0492 k = 0.0000 0.0000 0.8032 ( 10576 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2546 -23.2546 -23.2536 -23.2536 -23.0829 -23.0829 -23.0816 -23.0816 -23.0652 -23.0652 -23.0647 -23.0647 -9.7392 -9.7392 -9.6054 -9.6054 -1.0259 -1.0259 -0.9514 -0.9514 -0.2812 -0.2812 -0.1507 -0.1507 0.9033 0.9033 1.2929 1.2929 4.1714 4.1714 4.3596 4.3596 6.6392 6.6392 7.0171 7.0171 k = 0.0000 0.0000 0.8255 ( 10588 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2545 -23.2545 -23.2537 -23.2537 -23.0828 -23.0828 -23.0817 -23.0817 -23.0651 -23.0651 -23.0648 -23.0648 -9.7276 -9.7276 -9.6159 -9.6159 -1.0246 -1.0246 -0.9629 -0.9629 -0.2750 -0.2750 -0.1641 -0.1641 0.9372 0.9372 1.2643 1.2643 4.1605 4.1605 4.3261 4.3261 6.6681 6.6681 6.9844 6.9844 k = 0.0000 0.0000 0.8478 ( 10576 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2544 -23.2544 -23.2538 -23.2538 -23.0827 -23.0827 -23.0818 -23.0818 -23.0651 -23.0651 -23.0648 -23.0648 -9.7161 -9.7161 -9.6266 -9.6266 -1.0225 -1.0225 -0.9734 -0.9734 -0.2675 -0.2675 -0.1774 -0.1774 0.9714 0.9714 1.2345 1.2345 4.1556 4.1556 4.2936 4.2936 6.6975 6.6975 6.9514 6.9514 k = 0.0000 0.0000 0.8701 ( 10582 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2543 -23.2543 -23.2539 -23.2539 -23.0826 -23.0826 -23.0819 -23.0819 -23.0650 -23.0650 -23.0648 -23.0648 -9.7047 -9.7047 -9.6374 -9.6374 -1.0196 -1.0196 -0.9829 -0.9829 -0.2589 -0.2589 -0.1905 -0.1905 1.0055 1.0055 1.2038 1.2038 4.1563 4.1563 4.2630 4.2630 6.7275 6.7275 6.9184 6.9184 k = 0.0000 0.0000 0.8925 ( 10578 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2543 -23.2543 -23.2539 -23.2539 -23.0825 -23.0825 -23.0820 -23.0820 -23.0650 -23.0650 -23.0648 -23.0648 -9.6933 -9.6933 -9.6484 -9.6484 -1.0158 -1.0158 -0.9914 -0.9914 -0.2493 -0.2493 -0.2033 -0.2033 1.0396 1.0396 1.1722 1.1722 4.1625 4.1625 4.2352 4.2352 6.7580 6.7580 6.8856 6.8856 k = 0.0000 0.0000 0.9148 ( 10566 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2542 -23.2542 -23.2540 -23.2540 -23.0823 -23.0823 -23.0821 -23.0821 -23.0649 -23.0649 -23.0649 -23.0649 -9.6819 -9.6819 -9.6595 -9.6595 -1.0111 -1.0111 -0.9989 -0.9989 -0.2388 -0.2388 -0.2157 -0.2157 1.0734 1.0734 1.1399 1.1399 4.1739 4.1739 4.2107 4.2107 6.7891 6.7891 6.8530 6.8530 k = 0.0000 0.0000 0.9371 ( 10574 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0822 -23.0822 -23.0822 -23.0822 -23.0649 -23.0649 -23.0649 -23.0649 -9.6706 -9.6706 -9.6706 -9.6706 -1.0055 -1.0055 -1.0055 -1.0055 -0.2276 -0.2276 -0.2276 -0.2276 1.1069 1.1069 1.1069 1.1069 4.1901 4.1901 4.1901 4.1901 6.8208 6.8208 6.8208 6.8208 k = 0.0000 0.0000 0.9371 ( 10574 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0822 -23.0822 -23.0822 -23.0822 -23.0649 -23.0649 -23.0649 -23.0649 -9.6706 -9.6706 -9.6706 -9.6706 -1.0055 -1.0055 -1.0055 -1.0055 -0.2276 -0.2276 -0.2276 -0.2276 1.1069 1.1069 1.1069 1.1069 4.1901 4.1901 4.1901 4.1901 6.8208 6.8208 6.8208 6.8208 k =-0.0111 0.0175 0.9371 ( 10566 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0822 -23.0822 -23.0822 -23.0822 -23.0649 -23.0649 -23.0649 -23.0649 -9.6707 -9.6707 -9.6707 -9.6707 -1.0128 -1.0128 -0.9984 -0.9984 -0.2394 -0.2394 -0.2139 -0.2139 1.1016 1.1016 1.1121 1.1121 4.1903 4.1903 4.1930 4.1930 6.8166 6.8166 6.8184 6.8184 k =-0.0221 0.0350 0.9371 ( 10574 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0823 -23.0823 -23.0822 -23.0822 -23.0649 -23.0649 -23.0649 -23.0649 -9.6709 -9.6709 -9.6709 -9.6709 -1.0203 -1.0203 -0.9915 -0.9915 -0.2492 -0.2492 -0.1984 -0.1984 1.0962 1.0962 1.1172 1.1172 4.1935 4.1935 4.1990 4.1990 6.8062 6.8062 6.8096 6.8096 k =-0.0332 0.0526 0.9371 ( 10572 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0823 -23.0823 -23.0822 -23.0822 -23.0649 -23.0649 -23.0649 -23.0649 -9.6712 -9.6712 -9.6711 -9.6711 -1.0278 -1.0278 -0.9851 -0.9851 -0.2570 -0.2570 -0.1812 -0.1812 1.0907 1.0907 1.1221 1.1221 4.1997 4.1997 4.2080 4.2080 6.7898 6.7898 6.7946 6.7946 k =-0.0442 0.0701 0.9371 ( 10570 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0823 -23.0823 -23.0822 -23.0822 -23.0649 -23.0649 -23.0649 -23.0649 -9.6716 -9.6716 -9.6715 -9.6715 -1.0353 -1.0353 -0.9790 -0.9790 -0.2628 -0.2628 -0.1625 -0.1625 1.0850 1.0850 1.1270 1.1270 4.2088 4.2088 4.2199 4.2199 6.7681 6.7681 6.7740 6.7740 k =-0.0553 0.0876 0.9371 ( 10564 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0823 -23.0823 -23.0822 -23.0822 -23.0649 -23.0649 -23.0649 -23.0649 -9.6722 -9.6722 -9.6721 -9.6721 -1.0425 -1.0425 -0.9734 -0.9734 -0.2666 -0.2666 -0.1423 -0.1423 1.0792 1.0792 1.1317 1.1317 4.2205 4.2205 4.2346 4.2346 6.7419 6.7419 6.7484 6.7484 k =-0.0663 0.1051 0.9371 ( 10580 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0823 -23.0823 -23.0822 -23.0822 -23.0650 -23.0650 -23.0649 -23.0649 -9.6728 -9.6728 -9.6727 -9.6727 -1.0494 -1.0494 -0.9681 -0.9681 -0.2683 -0.2683 -0.1208 -0.1208 1.0732 1.0732 1.1364 1.1364 4.2348 4.2348 4.2518 4.2518 6.7121 6.7121 6.7188 6.7188 k =-0.0774 0.1227 0.9371 ( 10572 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0823 -23.0823 -23.0822 -23.0822 -23.0649 -23.0649 -23.0648 -23.0648 -9.6736 -9.6736 -9.6735 -9.6735 -1.0558 -1.0558 -0.9632 -0.9632 -0.2682 -0.2682 -0.0980 -0.0980 1.0669 1.0669 1.1409 1.1409 4.2513 4.2513 4.2714 4.2714 6.6795 6.6795 6.6860 6.6860 k =-0.0884 0.1402 0.9371 ( 10570 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0823 -23.0823 -23.0822 -23.0822 -23.0649 -23.0649 -23.0648 -23.0648 -9.6745 -9.6745 -9.6743 -9.6743 -1.0617 -1.0617 -0.9586 -0.9586 -0.2661 -0.2661 -0.0742 -0.0742 1.0605 1.0605 1.1452 1.1452 4.2697 4.2697 4.2929 4.2929 6.6452 6.6452 6.6510 6.6510 k =-0.0995 0.1577 0.9371 ( 10574 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0823 -23.0823 -23.0822 -23.0822 -23.0649 -23.0649 -23.0648 -23.0648 -9.6755 -9.6755 -9.6753 -9.6753 -1.0670 -1.0670 -0.9541 -0.9541 -0.2623 -0.2623 -0.0494 -0.0494 1.0537 1.0537 1.1494 1.1494 4.2897 4.2897 4.3161 4.3161 6.6101 6.6101 6.6148 6.6148 k =-0.0995 0.1577 0.9371 ( 10574 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0823 -23.0823 -23.0822 -23.0822 -23.0649 -23.0649 -23.0648 -23.0648 -9.6755 -9.6755 -9.6753 -9.6753 -1.0670 -1.0670 -0.9541 -0.9541 -0.2623 -0.2623 -0.0494 -0.0494 1.0537 1.0537 1.1494 1.1494 4.2897 4.2897 4.3161 4.3161 6.6101 6.6101 6.6148 6.6148 k =-0.1078 0.1709 0.9214 ( 10582 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2542 -23.2542 -23.2540 -23.2540 -23.0824 -23.0824 -23.0822 -23.0822 -23.0650 -23.0650 -23.0648 -23.0648 -9.6836 -9.6836 -9.6688 -9.6688 -1.0709 -1.0709 -0.9502 -0.9502 -0.2581 -0.2581 -0.0299 -0.0299 1.0442 1.0442 1.1564 1.1564 4.3026 4.3026 4.3394 4.3394 6.5598 6.5598 6.6095 6.6095 k =-0.1162 0.1842 0.9058 ( 10594 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2542 -23.2542 -23.2540 -23.2540 -23.0824 -23.0824 -23.0821 -23.0821 -23.0650 -23.0650 -23.0648 -23.0648 -9.6917 -9.6917 -9.6625 -9.6625 -1.0752 -1.0752 -0.9449 -0.9449 -0.2525 -0.2525 -0.0097 -0.0097 1.0287 1.0287 1.1684 1.1684 4.3146 4.3146 4.3691 4.3691 6.5055 6.5055 6.6050 6.6050 k =-0.1245 0.1974 0.8902 ( 10570 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2542 -23.2542 -23.2539 -23.2539 -23.0824 -23.0824 -23.0820 -23.0820 -23.0650 -23.0650 -23.0648 -23.0648 -9.6997 -9.6997 -9.6565 -9.6565 -1.0803 -1.0803 -0.9381 -0.9381 -0.2455 -0.2455 0.0112 0.0112 1.0105 1.0105 1.1823 1.1823 4.3286 4.3286 4.4018 4.4018 6.4492 6.4492 6.5990 6.5990 k =-0.1329 0.2106 0.8745 ( 10576 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2543 -23.2543 -23.2539 -23.2539 -23.0825 -23.0825 -23.0820 -23.0820 -23.0650 -23.0650 -23.0647 -23.0647 -9.7075 -9.7075 -9.6507 -9.6507 -1.0863 -1.0863 -0.9296 -0.9296 -0.2371 -0.2371 0.0327 0.0327 0.9910 0.9910 1.1964 1.1964 4.3452 4.3452 4.4362 4.4362 6.3909 6.3909 6.5911 6.5911 k =-0.1412 0.2238 0.8589 ( 10569 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2543 -23.2543 -23.2538 -23.2538 -23.0826 -23.0826 -23.0819 -23.0819 -23.0650 -23.0650 -23.0647 -23.0647 -9.7152 -9.7152 -9.6452 -9.6452 -1.0932 -1.0932 -0.9195 -0.9195 -0.2276 -0.2276 0.0548 0.0548 0.9710 0.9710 1.2100 1.2100 4.3645 4.3645 4.4719 4.4719 6.3307 6.3307 6.5811 6.5811 k =-0.1496 0.2371 0.8433 ( 10569 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2544 -23.2544 -23.2537 -23.2537 -23.0826 -23.0826 -23.0818 -23.0818 -23.0651 -23.0651 -23.0647 -23.0647 -9.7227 -9.7227 -9.6400 -9.6400 -1.1009 -1.1009 -0.9077 -0.9077 -0.2171 -0.2171 0.0774 0.0774 0.9510 0.9510 1.2226 1.2226 4.3864 4.3864 4.5082 4.5082 6.2687 6.2687 6.5689 6.5689 k =-0.1579 0.2503 0.8276 ( 10568 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2545 -23.2545 -23.2537 -23.2537 -23.0827 -23.0827 -23.0817 -23.0817 -23.0651 -23.0651 -23.0646 -23.0646 -9.7300 -9.7300 -9.6351 -9.6351 -1.1095 -1.1095 -0.8944 -0.8944 -0.2058 -0.2058 0.1005 0.1005 0.9311 0.9311 1.2340 1.2340 4.4105 4.4105 4.5448 4.5448 6.2050 6.2050 6.5547 6.5547 k =-0.1663 0.2635 0.8120 ( 10571 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2545 -23.2545 -23.2536 -23.2536 -23.0828 -23.0828 -23.0817 -23.0817 -23.0651 -23.0651 -23.0646 -23.0646 -9.7370 -9.7370 -9.6305 -9.6305 -1.1186 -1.1186 -0.8798 -0.8798 -0.1939 -0.1939 0.1241 0.1241 0.9115 0.9115 1.2440 1.2440 4.4365 4.4365 4.5811 4.5811 6.1401 6.1401 6.5389 6.5389 k =-0.1746 0.2767 0.7963 ( 10567 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2545 -23.2545 -23.2536 -23.2536 -23.0828 -23.0828 -23.0816 -23.0816 -23.0651 -23.0651 -23.0646 -23.0646 -9.7438 -9.7438 -9.6261 -9.6261 -1.1282 -1.1282 -0.8640 -0.8640 -0.1817 -0.1817 0.1481 0.1481 0.8922 0.8922 1.2527 1.2527 4.4641 4.4641 4.6170 4.6170 6.0743 6.0743 6.5221 6.5221 k =-0.1829 0.2900 0.7807 ( 10579 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2546 -23.2546 -23.2536 -23.2536 -23.0829 -23.0829 -23.0816 -23.0816 -23.0652 -23.0652 -23.0646 -23.0646 -9.7502 -9.7502 -9.6221 -9.6221 -1.1381 -1.1381 -0.8474 -0.8474 -0.1693 -0.1693 0.1725 0.1725 0.8734 0.8734 1.2600 1.2600 4.4927 4.4927 4.6518 4.6518 6.0083 6.0083 6.5053 6.5053 k =-0.1913 0.3032 0.7651 ( 10571 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2546 -23.2546 -23.2535 -23.2535 -23.0829 -23.0829 -23.0815 -23.0815 -23.0652 -23.0652 -23.0646 -23.0646 -9.7563 -9.7563 -9.6183 -9.6183 -1.1481 -1.1481 -0.8302 -0.8302 -0.1570 -0.1570 0.1970 0.1970 0.8551 0.8551 1.2659 1.2659 4.5218 4.5218 4.6854 4.6854 5.9428 5.9428 6.4896 6.4896 k =-0.1996 0.3164 0.7494 ( 10581 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2547 -23.2547 -23.2535 -23.2535 -23.0829 -23.0829 -23.0815 -23.0815 -23.0652 -23.0652 -23.0646 -23.0646 -9.7621 -9.7621 -9.6149 -9.6149 -1.1580 -1.1580 -0.8126 -0.8126 -0.1448 -0.1448 0.2215 0.2215 0.8372 0.8372 1.2706 1.2706 4.5508 4.5508 4.7173 4.7173 5.8783 5.8783 6.4760 6.4760 k =-0.2080 0.3297 0.7338 ( 10573 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2547 -23.2547 -23.2534 -23.2534 -23.0830 -23.0830 -23.0814 -23.0814 -23.0652 -23.0652 -23.0645 -23.0645 -9.7675 -9.7675 -9.6117 -9.6117 -1.1677 -1.1677 -0.7951 -0.7951 -0.1329 -0.1329 0.2458 0.2458 0.8199 0.8199 1.2741 1.2741 4.5792 4.5792 4.7473 4.7473 5.8159 5.8159 6.4659 6.4659 k =-0.2163 0.3429 0.7182 ( 10573 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2547 -23.2547 -23.2534 -23.2534 -23.0830 -23.0830 -23.0814 -23.0814 -23.0652 -23.0652 -23.0645 -23.0645 -9.7725 -9.7725 -9.6088 -9.6088 -1.1770 -1.1770 -0.7778 -0.7778 -0.1215 -0.1215 0.2697 0.2697 0.8032 0.8032 1.2766 1.2766 4.6064 4.6064 4.7751 4.7751 5.7562 5.7562 6.4602 6.4602 k =-0.2247 0.3561 0.7025 ( 10557 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2547 -23.2547 -23.2533 -23.2533 -23.0830 -23.0830 -23.0813 -23.0813 -23.0652 -23.0652 -23.0645 -23.0645 -9.7771 -9.7771 -9.6062 -9.6062 -1.1858 -1.1858 -0.7612 -0.7612 -0.1105 -0.1105 0.2929 0.2929 0.7871 0.7871 1.2783 1.2783 4.6317 4.6317 4.8005 4.8005 5.7000 5.7000 6.4599 6.4599 k =-0.2330 0.3693 0.6869 ( 10561 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2547 -23.2547 -23.2533 -23.2533 -23.0831 -23.0831 -23.0813 -23.0813 -23.0652 -23.0652 -23.0645 -23.0645 -9.7812 -9.7812 -9.6039 -9.6039 -1.1940 -1.1940 -0.7454 -0.7454 -0.1001 -0.1001 0.3150 0.3150 0.7717 0.7717 1.2792 1.2792 4.6549 4.6549 4.8231 4.8231 5.6481 5.6481 6.4656 6.4656 k =-0.2413 0.3826 0.6712 ( 10558 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2548 -23.2548 -23.2533 -23.2533 -23.0831 -23.0831 -23.0813 -23.0813 -23.0652 -23.0652 -23.0644 -23.0644 -9.7849 -9.7849 -9.6018 -9.6018 -1.2014 -1.2014 -0.7307 -0.7307 -0.0904 -0.0904 0.3359 0.3359 0.7571 0.7571 1.2797 1.2797 4.6755 4.6755 4.8429 4.8429 5.6011 5.6011 6.4775 6.4775 k =-0.2497 0.3958 0.6556 ( 10557 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2548 -23.2548 -23.2533 -23.2533 -23.0831 -23.0831 -23.0812 -23.0812 -23.0652 -23.0652 -23.0644 -23.0644 -9.7882 -9.7882 -9.6001 -9.6001 -1.2081 -1.2081 -0.7174 -0.7174 -0.0816 -0.0816 0.3552 0.3552 0.7435 0.7435 1.2797 1.2797 4.6934 4.6934 4.8596 4.8596 5.5598 5.5598 6.4957 6.4957 k =-0.2580 0.4090 0.6400 ( 10552 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2548 -23.2548 -23.2533 -23.2533 -23.0831 -23.0831 -23.0812 -23.0812 -23.0652 -23.0652 -23.0644 -23.0644 -9.7909 -9.7909 -9.5986 -9.5986 -1.2138 -1.2138 -0.7058 -0.7058 -0.0738 -0.0738 0.3725 0.3725 0.7310 0.7310 1.2796 1.2796 4.7083 4.7083 4.8733 4.8733 5.5244 5.5244 6.5193 6.5193 k =-0.2664 0.4222 0.6243 ( 10553 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2548 -23.2548 -23.2532 -23.2532 -23.0831 -23.0831 -23.0812 -23.0812 -23.0652 -23.0652 -23.0644 -23.0644 -9.7932 -9.7932 -9.5974 -9.5974 -1.2186 -1.2186 -0.6960 -0.6960 -0.0671 -0.0671 0.3875 0.3875 0.7201 0.7201 1.2793 1.2793 4.7204 4.7204 4.8841 4.8841 5.4953 5.4953 6.5469 6.5469 k =-0.2747 0.4355 0.6087 ( 10548 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2548 -23.2548 -23.2532 -23.2532 -23.0832 -23.0832 -23.0812 -23.0812 -23.0652 -23.0652 -23.0644 -23.0644 -9.7950 -9.7950 -9.5965 -9.5965 -1.2223 -1.2223 -0.6883 -0.6883 -0.0617 -0.0617 0.3998 0.3998 0.7109 0.7109 1.2790 1.2790 4.7296 4.7296 4.8921 4.8921 5.4727 5.4727 6.5761 6.5761 k =-0.2831 0.4487 0.5931 ( 10544 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2548 -23.2548 -23.2532 -23.2532 -23.0832 -23.0832 -23.0811 -23.0811 -23.0652 -23.0652 -23.0644 -23.0644 -9.7963 -9.7963 -9.5958 -9.5958 -1.2250 -1.2250 -0.6826 -0.6826 -0.0578 -0.0578 0.4090 0.4090 0.7040 0.7040 1.2787 1.2787 4.7361 4.7361 4.8975 4.8975 5.4566 5.4566 6.6030 6.6030 k =-0.2914 0.4619 0.5774 ( 10544 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2548 -23.2548 -23.2532 -23.2532 -23.0832 -23.0832 -23.0811 -23.0811 -23.0652 -23.0652 -23.0644 -23.0644 -9.7970 -9.7970 -9.5954 -9.5954 -1.2267 -1.2267 -0.6792 -0.6792 -0.0553 -0.0553 0.4147 0.4147 0.6997 0.6997 1.2785 1.2785 4.7400 4.7400 4.9007 4.9007 5.4470 5.4470 6.6227 6.6227 k =-0.2998 0.4751 0.5618 ( 10539 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2548 -23.2548 -23.2532 -23.2532 -23.0831 -23.0831 -23.0811 -23.0811 -23.0652 -23.0652 -23.0644 -23.0644 -9.7973 -9.7973 -9.5953 -9.5953 -1.2272 -1.2272 -0.6780 -0.6780 -0.0545 -0.0545 0.4166 0.4166 0.6982 0.6982 1.2785 1.2785 4.7412 4.7412 4.9017 4.9017 5.4438 5.4438 6.6300 6.6300 k =-0.2998 0.4751 0.5618 ( 10539 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2548 -23.2548 -23.2532 -23.2532 -23.0831 -23.0831 -23.0811 -23.0811 -23.0652 -23.0652 -23.0644 -23.0644 -9.7973 -9.7973 -9.5953 -9.5953 -1.2272 -1.2272 -0.6780 -0.6780 -0.0545 -0.0545 0.4166 0.4166 0.6982 0.6982 1.2785 1.2785 4.7412 4.7412 4.9017 4.9017 5.4438 5.4438 6.6300 6.6300 k =-0.2914 0.4619 0.5462 ( 10539 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2549 -23.2549 -23.2531 -23.2531 -23.0832 -23.0832 -23.0811 -23.0811 -23.0652 -23.0652 -23.0643 -23.0643 -9.8038 -9.8038 -9.5865 -9.5865 -1.2344 -1.2344 -0.6876 -0.6876 -0.0489 -0.0489 0.3975 0.3975 0.6878 0.6878 1.2938 1.2938 4.7978 4.7978 4.9616 4.9616 5.3577 5.3577 6.5891 6.5891 k =-0.2831 0.4487 0.5306 ( 10555 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2550 -23.2550 -23.2531 -23.2531 -23.0833 -23.0833 -23.0810 -23.0810 -23.0653 -23.0653 -23.0643 -23.0643 -9.8105 -9.8105 -9.5777 -9.5777 -1.2388 -1.2388 -0.6965 -0.6965 -0.0427 -0.0427 0.3774 0.3774 0.6771 0.6771 1.3095 1.3095 4.8523 4.8523 5.0173 5.0173 5.2807 5.2807 6.5528 6.5528 k =-0.2748 0.4355 0.5150 ( 10559 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2550 -23.2550 -23.2530 -23.2530 -23.0834 -23.0834 -23.0809 -23.0809 -23.0654 -23.0654 -23.0643 -23.0643 -9.8175 -9.8175 -9.5690 -9.5690 -1.2405 -1.2405 -0.7046 -0.7046 -0.0361 -0.0361 0.3567 0.3567 0.6660 0.6660 1.3255 1.3255 4.8973 4.8973 5.0597 5.0597 5.2292 5.2292 6.5214 6.5214 k =-0.2664 0.4223 0.4994 ( 10567 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2551 -23.2551 -23.2530 -23.2530 -23.0835 -23.0835 -23.0809 -23.0809 -23.0654 -23.0654 -23.0643 -23.0643 -9.8247 -9.8247 -9.5602 -9.5602 -1.2394 -1.2394 -0.7116 -0.7116 -0.0291 -0.0291 0.3355 0.3355 0.6546 0.6546 1.3416 1.3416 4.9102 4.9102 5.0835 5.0835 5.2311 5.2311 6.4949 6.4949 k =-0.2581 0.4091 0.4838 ( 10559 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2551 -23.2551 -23.2529 -23.2529 -23.0836 -23.0836 -23.0808 -23.0808 -23.0654 -23.0654 -23.0642 -23.0642 -9.8321 -9.8321 -9.5516 -9.5516 -1.2356 -1.2356 -0.7175 -0.7175 -0.0218 -0.0218 0.3141 0.3141 0.6429 0.6429 1.3577 1.3577 4.8700 4.8700 5.1209 5.1209 5.2748 5.2748 6.4732 6.4732 k =-0.2498 0.3959 0.4682 ( 10551 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2552 -23.2552 -23.2528 -23.2528 -23.0836 -23.0836 -23.0807 -23.0807 -23.0654 -23.0654 -23.0642 -23.0642 -9.8396 -9.8396 -9.5430 -9.5430 -1.2293 -1.2293 -0.7221 -0.7221 -0.0144 -0.0144 0.2927 0.2927 0.6311 0.6311 1.3738 1.3738 4.7981 4.7981 5.1777 5.1777 5.3326 5.3326 6.4565 6.4565 k =-0.2415 0.3827 0.4525 ( 10547 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2553 -23.2553 -23.2528 -23.2528 -23.0837 -23.0837 -23.0806 -23.0806 -23.0655 -23.0655 -23.0642 -23.0642 -9.8474 -9.8474 -9.5345 -9.5345 -1.2206 -1.2206 -0.7253 -0.7253 -0.0069 -0.0069 0.2717 0.2717 0.6192 0.6192 1.3895 1.3895 4.7147 4.7147 5.2433 5.2433 5.3950 5.3950 6.4449 6.4449 k =-0.2331 0.3695 0.4369 ( 10551 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2553 -23.2553 -23.2527 -23.2527 -23.0838 -23.0838 -23.0805 -23.0805 -23.0655 -23.0655 -23.0642 -23.0642 -9.8552 -9.8552 -9.5262 -9.5262 -1.2097 -1.2097 -0.7268 -0.7268 0.0006 0.0006 0.2511 0.2511 0.6073 0.6073 1.4049 1.4049 4.6268 4.6268 5.3130 5.3130 5.4589 5.4589 6.4383 6.4383 k =-0.2248 0.3563 0.4213 ( 10549 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2553 -23.2553 -23.2527 -23.2527 -23.0838 -23.0838 -23.0805 -23.0805 -23.0655 -23.0655 -23.0641 -23.0641 -9.8632 -9.8632 -9.5180 -9.5180 -1.1967 -1.1967 -0.7265 -0.7265 0.0080 0.0080 0.2314 0.2314 0.5956 0.5956 1.4198 1.4198 4.5368 4.5368 5.3847 5.3847 5.5236 5.5236 6.4367 6.4367 k =-0.2165 0.3431 0.4057 ( 10543 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2554 -23.2554 -23.2526 -23.2526 -23.0839 -23.0839 -23.0804 -23.0804 -23.0655 -23.0655 -23.0641 -23.0641 -9.8712 -9.8712 -9.5100 -9.5100 -1.1820 -1.1820 -0.7244 -0.7244 0.0152 0.0152 0.2128 0.2128 0.5839 0.5839 1.4339 1.4339 4.4458 4.4458 5.4569 5.4569 5.5888 5.5888 6.4403 6.4403 k =-0.2082 0.3300 0.3901 ( 10543 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2554 -23.2554 -23.2525 -23.2525 -23.0839 -23.0839 -23.0803 -23.0803 -23.0656 -23.0656 -23.0641 -23.0641 -9.8793 -9.8793 -9.5022 -9.5022 -1.1658 -1.1658 -0.7202 -0.7202 0.0221 0.0221 0.1955 0.1955 0.5726 0.5726 1.4473 1.4473 4.3544 4.3544 5.5278 5.5278 5.6550 5.6550 6.4145 6.4145 k =-0.1998 0.3168 0.3745 ( 10545 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2555 -23.2555 -23.2525 -23.2525 -23.0840 -23.0840 -23.0802 -23.0802 -23.0656 -23.0656 -23.0641 -23.0641 -9.8875 -9.8875 -9.4946 -9.4946 -1.1485 -1.1485 -0.7137 -0.7137 0.0286 0.0286 0.1799 0.1799 0.5616 0.5616 1.4597 1.4597 4.2628 4.2628 5.5951 5.5951 5.7233 5.7233 6.3463 6.3463 k =-0.1915 0.3036 0.3589 ( 10545 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2555 -23.2555 -23.2524 -23.2524 -23.0841 -23.0841 -23.0802 -23.0802 -23.0656 -23.0656 -23.0640 -23.0640 -9.8956 -9.8956 -9.4872 -9.4872 -1.1305 -1.1305 -0.7049 -0.7049 0.0345 0.0345 0.1663 0.1663 0.5511 0.5511 1.4711 1.4711 4.1713 4.1713 5.6563 5.6563 5.7953 5.7953 6.2790 6.2790 k =-0.1832 0.2904 0.3433 ( 10539 PWs) bands (ev): -51.2311 -51.2311 -51.2308 -51.2308 -23.2556 -23.2556 -23.2524 -23.2524 -23.0841 -23.0841 -23.0801 -23.0801 -23.0656 -23.0656 -23.0640 -23.0640 -9.9037 -9.9037 -9.4801 -9.4801 -1.1122 -1.1122 -0.6934 -0.6934 0.0394 0.0394 0.1553 0.1553 0.5412 0.5412 1.4813 1.4813 4.0798 4.0798 5.7095 5.7095 5.8711 5.8711 6.2131 6.2131 k =-0.1749 0.2772 0.3277 ( 10555 PWs) bands (ev): -51.2311 -51.2311 -51.2308 -51.2308 -23.2557 -23.2557 -23.2523 -23.2523 -23.0842 -23.0842 -23.0800 -23.0800 -23.0657 -23.0657 -23.0640 -23.0640 -9.9117 -9.9117 -9.4733 -9.4733 -1.0942 -1.0942 -0.6792 -0.6792 0.0431 0.0431 0.1473 0.1473 0.5320 0.5320 1.4903 1.4903 3.9884 3.9884 5.7538 5.7538 5.9485 5.9485 6.1510 6.1510 k =-0.1665 0.2640 0.3121 ( 10567 PWs) bands (ev): -51.2311 -51.2311 -51.2308 -51.2308 -23.2557 -23.2557 -23.2523 -23.2523 -23.0843 -23.0843 -23.0800 -23.0800 -23.0657 -23.0657 -23.0640 -23.0640 -9.9196 -9.9196 -9.4668 -9.4668 -1.0768 -1.0768 -0.6620 -0.6620 0.0450 0.0450 0.1429 0.1429 0.5236 0.5236 1.4980 1.4980 3.8974 3.8974 5.7892 5.7892 6.0095 6.0095 6.1099 6.1099 k =-0.1582 0.2508 0.2965 ( 10569 PWs) bands (ev): -51.2311 -51.2311 -51.2308 -51.2308 -23.2558 -23.2558 -23.2523 -23.2523 -23.0843 -23.0843 -23.0799 -23.0799 -23.0658 -23.0658 -23.0640 -23.0640 -9.9273 -9.9273 -9.4605 -9.4605 -1.0605 -1.0605 -0.6418 -0.6418 0.0451 0.0451 0.1422 0.1422 0.5162 0.5162 1.5043 1.5043 3.8066 3.8066 5.8156 5.8156 5.9890 5.9890 6.1542 6.1542 k =-0.1499 0.2376 0.2809 ( 10567 PWs) bands (ev): -51.2311 -51.2311 -51.2308 -51.2308 -23.2558 -23.2558 -23.2522 -23.2522 -23.0844 -23.0844 -23.0798 -23.0798 -23.0658 -23.0658 -23.0640 -23.0640 -9.9349 -9.9349 -9.4545 -9.4545 -1.0457 -1.0457 -0.6187 -0.6187 0.0434 0.0434 0.1452 0.1452 0.5100 0.5100 1.5092 1.5092 3.7162 3.7162 5.8331 5.8331 5.9314 5.9314 6.2391 6.2391 k =-0.1415 0.2244 0.2653 ( 10551 PWs) bands (ev): -51.2311 -51.2311 -51.2308 -51.2308 -23.2558 -23.2558 -23.2521 -23.2521 -23.0844 -23.0844 -23.0798 -23.0798 -23.0658 -23.0658 -23.0639 -23.0639 -9.9423 -9.9423 -9.4489 -9.4489 -1.0325 -1.0325 -0.5926 -0.5926 0.0405 0.0405 0.1514 0.1514 0.5050 0.5050 1.5126 1.5126 3.6263 3.6263 5.8400 5.8400 5.8715 5.8715 6.3314 6.3314 k =-0.1332 0.2112 0.2497 ( 10553 PWs) bands (ev): -51.2311 -51.2311 -51.2308 -51.2308 -23.2559 -23.2559 -23.2521 -23.2521 -23.0845 -23.0845 -23.0797 -23.0797 -23.0658 -23.0658 -23.0639 -23.0639 -9.9495 -9.9495 -9.4435 -9.4435 -1.0210 -1.0210 -0.5639 -0.5639 0.0367 0.0367 0.1602 0.1602 0.5015 0.5015 1.5146 1.5146 3.5371 3.5371 5.8025 5.8025 5.8478 5.8478 6.4268 6.4268 k =-0.1249 0.1980 0.2341 ( 10559 PWs) bands (ev): -51.2311 -51.2311 -51.2308 -51.2308 -23.2559 -23.2559 -23.2521 -23.2521 -23.0845 -23.0845 -23.0796 -23.0796 -23.0658 -23.0658 -23.0639 -23.0639 -9.9564 -9.9564 -9.4385 -9.4385 -1.0114 -1.0114 -0.5329 -0.5329 0.0325 0.0325 0.1711 0.1711 0.4997 0.4997 1.5152 1.5152 3.4487 3.4487 5.7417 5.7417 5.8410 5.8410 6.5241 6.5241 k =-0.1166 0.1848 0.2185 ( 10541 PWs) bands (ev): -51.2311 -51.2311 -51.2308 -51.2308 -23.2559 -23.2559 -23.2520 -23.2520 -23.0845 -23.0845 -23.0796 -23.0796 -23.0658 -23.0658 -23.0638 -23.0638 -9.9630 -9.9630 -9.4338 -9.4338 -1.0036 -1.0036 -0.5000 -0.5000 0.0280 0.0280 0.1836 0.1836 0.4997 0.4997 1.5144 1.5144 3.3615 3.3615 5.6811 5.6811 5.8290 5.8290 6.6223 6.6223 k =-0.1082 0.1716 0.2029 ( 10549 PWs) bands (ev): -51.2311 -51.2311 -51.2307 -51.2307 -23.2560 -23.2560 -23.2520 -23.2520 -23.0846 -23.0846 -23.0795 -23.0795 -23.0658 -23.0658 -23.0638 -23.0638 -9.9693 -9.9693 -9.4294 -9.4294 -0.9973 -0.9973 -0.4658 -0.4658 0.0234 0.0234 0.1973 0.1973 0.5019 0.5019 1.5125 1.5125 3.2756 3.2756 5.6221 5.6221 5.8121 5.8121 6.7210 6.7210 k =-0.0999 0.1584 0.1873 ( 10541 PWs) bands (ev): -51.2311 -51.2311 -51.2307 -51.2307 -23.2560 -23.2560 -23.2519 -23.2519 -23.0846 -23.0846 -23.0795 -23.0795 -23.0659 -23.0659 -23.0638 -23.0638 -9.9753 -9.9753 -9.4253 -9.4253 -0.9925 -0.9925 -0.4308 -0.4308 0.0186 0.0186 0.2118 0.2118 0.5062 0.5062 1.5094 1.5094 3.1915 3.1915 5.5653 5.5653 5.7915 5.7915 6.8193 6.8193 k =-0.0916 0.1452 0.1717 ( 10557 PWs) bands (ev): -51.2311 -51.2311 -51.2308 -51.2308 -23.2560 -23.2560 -23.2519 -23.2519 -23.0847 -23.0847 -23.0794 -23.0794 -23.0659 -23.0659 -23.0638 -23.0638 -9.9809 -9.9809 -9.4216 -9.4216 -0.9890 -0.9890 -0.3955 -0.3955 0.0136 0.0136 0.2266 0.2266 0.5129 0.5129 1.5055 1.5055 3.1096 3.1096 5.5111 5.5111 5.7682 5.7682 6.9162 6.9162 k =-0.0833 0.1320 0.1561 ( 10553 PWs) bands (ev): -51.2311 -51.2311 -51.2307 -51.2307 -23.2561 -23.2561 -23.2519 -23.2519 -23.0847 -23.0847 -23.0794 -23.0794 -23.0659 -23.0659 -23.0638 -23.0638 -9.9860 -9.9860 -9.4182 -9.4182 -0.9865 -0.9865 -0.3605 -0.3605 0.0083 0.0083 0.2414 0.2414 0.5219 0.5219 1.5009 1.5009 3.0304 3.0304 5.4599 5.4599 5.7435 5.7435 7.0104 7.0104 k =-0.0749 0.1188 0.1404 ( 10565 PWs) bands (ev): -51.2311 -51.2311 -51.2307 -51.2307 -23.2561 -23.2561 -23.2519 -23.2519 -23.0848 -23.0848 -23.0794 -23.0794 -23.0659 -23.0659 -23.0638 -23.0638 -9.9908 -9.9908 -9.4151 -9.4151 -0.9848 -0.9848 -0.3262 -0.3262 0.0026 0.0026 0.2558 0.2558 0.5331 0.5331 1.4958 1.4958 2.9546 2.9546 5.4122 5.4122 5.7183 5.7183 7.1001 7.1001 k =-0.0666 0.1056 0.1248 ( 10569 PWs) bands (ev): -51.2311 -51.2311 -51.2307 -51.2307 -23.2561 -23.2561 -23.2518 -23.2518 -23.0848 -23.0848 -23.0794 -23.0794 -23.0660 -23.0660 -23.0638 -23.0638 -9.9951 -9.9951 -9.4124 -9.4124 -0.9839 -0.9839 -0.2932 -0.2932 -0.0035 -0.0035 0.2695 0.2695 0.5463 0.5463 1.4905 1.4905 2.8829 2.8829 5.3684 5.3684 5.6936 5.6936 7.1826 7.1826 k =-0.0583 0.0924 0.1092 ( 10573 PWs) bands (ev): -51.2311 -51.2311 -51.2307 -51.2307 -23.2561 -23.2561 -23.2518 -23.2518 -23.0848 -23.0848 -23.0793 -23.0793 -23.0660 -23.0660 -23.0638 -23.0638 -9.9990 -9.9990 -9.4100 -9.4100 -0.9834 -0.9834 -0.2617 -0.2617 -0.0102 -0.0102 0.2821 0.2821 0.5607 0.5607 1.4853 1.4853 2.8161 2.8161 5.3287 5.3287 5.6702 5.6702 7.2545 7.2545 k =-0.0500 0.0792 0.0936 ( 10585 PWs) bands (ev): -51.2311 -51.2311 -51.2307 -51.2307 -23.2562 -23.2562 -23.2518 -23.2518 -23.0848 -23.0848 -23.0793 -23.0793 -23.0660 -23.0660 -23.0638 -23.0638 -10.0023 -10.0023 -9.4079 -9.4079 -0.9833 -0.9833 -0.2323 -0.2323 -0.0175 -0.0175 0.2936 0.2936 0.5759 0.5759 1.4804 1.4804 2.7550 2.7550 5.2937 5.2937 5.6487 5.6487 7.3121 7.3121 k =-0.0416 0.0660 0.0780 ( 10603 PWs) bands (ev): -51.2311 -51.2311 -51.2307 -51.2307 -23.2562 -23.2562 -23.2519 -23.2519 -23.0849 -23.0849 -23.0793 -23.0793 -23.0660 -23.0660 -23.0638 -23.0638 -10.0052 -10.0052 -9.4061 -9.4061 -0.9835 -0.9835 -0.2052 -0.2052 -0.0254 -0.0254 0.3036 0.3036 0.5908 0.5908 1.4761 1.4761 2.7008 2.7008 5.2635 5.2635 5.6297 5.6297 7.3531 7.3531 k =-0.0333 0.0528 0.0624 ( 10593 PWs) bands (ev): -51.2311 -51.2311 -51.2307 -51.2307 -23.2562 -23.2562 -23.2518 -23.2518 -23.0849 -23.0849 -23.0793 -23.0793 -23.0660 -23.0660 -23.0638 -23.0638 -10.0076 -10.0076 -9.4047 -9.4047 -0.9838 -0.9838 -0.1806 -0.1806 -0.0339 -0.0339 0.3121 0.3121 0.6047 0.6047 1.4725 1.4725 2.6545 2.6545 5.2385 5.2385 5.6136 5.6136 7.3789 7.3789 k =-0.0250 0.0396 0.0468 ( 10583 PWs) bands (ev): -51.2311 -51.2311 -51.2307 -51.2307 -23.2562 -23.2562 -23.2518 -23.2518 -23.0849 -23.0849 -23.0793 -23.0793 -23.0660 -23.0660 -23.0638 -23.0638 -10.0094 -10.0094 -9.4036 -9.4036 -0.9841 -0.9841 -0.1589 -0.1589 -0.0430 -0.0430 0.3189 0.3189 0.6166 0.6166 1.4697 1.4697 2.6171 2.6171 5.2188 5.2188 5.6007 5.6007 7.3935 7.3935 k =-0.0167 0.0264 0.0312 ( 10587 PWs) bands (ev): -51.2311 -51.2311 -51.2307 -51.2307 -23.2562 -23.2562 -23.2518 -23.2518 -23.0849 -23.0849 -23.0793 -23.0793 -23.0660 -23.0660 -23.0638 -23.0638 -10.0108 -10.0108 -9.4028 -9.4028 -0.9843 -0.9843 -0.1407 -0.1407 -0.0521 -0.0521 0.3238 0.3238 0.6257 0.6257 1.4677 1.4677 2.5895 2.5895 5.2046 5.2046 5.5914 5.5914 7.4012 7.4012 k =-0.0083 0.0132 0.0156 ( 10601 PWs) bands (ev): -51.2312 -51.2312 -51.2307 -51.2307 -23.2562 -23.2562 -23.2518 -23.2518 -23.0849 -23.0849 -23.0793 -23.0793 -23.0660 -23.0660 -23.0638 -23.0638 -10.0116 -10.0116 -9.4023 -9.4023 -0.9845 -0.9845 -0.1275 -0.1275 -0.0597 -0.0597 0.3269 0.3269 0.6315 0.6315 1.4665 1.4665 2.5726 2.5726 5.1960 5.1960 5.5857 5.5857 7.4047 7.4047 k = 0.0000 0.0000 0.0000 ( 10601 PWs) bands (ev): -51.2312 -51.2312 -51.2307 -51.2307 -23.2562 -23.2562 -23.2518 -23.2518 -23.0849 -23.0849 -23.0793 -23.0793 -23.0660 -23.0660 -23.0638 -23.0638 -10.0118 -10.0118 -9.4021 -9.4021 -0.9846 -0.9846 -0.1224 -0.1224 -0.0630 -0.0630 0.3279 0.3279 0.6334 0.6334 1.4661 1.4661 2.5669 2.5669 5.1932 5.1932 5.5838 5.5838 7.4057 7.4057 k = 0.0000 0.0000 0.0000 ( 10601 PWs) bands (ev): -51.2312 -51.2312 -51.2307 -51.2307 -23.2562 -23.2562 -23.2518 -23.2518 -23.0849 -23.0849 -23.0793 -23.0793 -23.0660 -23.0660 -23.0638 -23.0638 -10.0118 -10.0118 -9.4021 -9.4021 -0.9846 -0.9846 -0.1224 -0.1224 -0.0630 -0.0630 0.3279 0.3279 0.6334 0.6334 1.4661 1.4661 2.5669 2.5669 5.1932 5.1932 5.5838 5.5838 7.4057 7.4057 k = 0.0185 0.0117-0.0000 ( 10605 PWs) bands (ev): -51.2312 -51.2312 -51.2307 -51.2307 -23.2562 -23.2562 -23.2518 -23.2518 -23.0849 -23.0849 -23.0793 -23.0793 -23.0660 -23.0660 -23.0638 -23.0638 -10.0114 -10.0114 -9.4027 -9.4027 -0.9836 -0.9836 -0.1250 -0.1250 -0.0638 -0.0638 0.3307 0.3307 0.6350 0.6350 1.4615 1.4615 2.5729 2.5729 5.1750 5.1750 5.6055 5.6055 7.4008 7.4008 k = 0.0370 0.0234-0.0000 ( 10613 PWs) bands (ev): -51.2312 -51.2312 -51.2307 -51.2307 -23.2562 -23.2562 -23.2519 -23.2519 -23.0849 -23.0849 -23.0793 -23.0793 -23.0660 -23.0660 -23.0638 -23.0638 -10.0100 -10.0100 -9.4044 -9.4044 -0.9807 -0.9807 -0.1328 -0.1328 -0.0659 -0.0659 0.3389 0.3389 0.6397 0.6397 1.4479 1.4479 2.5904 2.5904 5.1292 5.1292 5.6618 5.6618 7.3861 7.3861 k = 0.0556 0.0350-0.0000 ( 10617 PWs) bands (ev): -51.2312 -51.2312 -51.2307 -51.2307 -23.2562 -23.2562 -23.2519 -23.2519 -23.0849 -23.0849 -23.0794 -23.0794 -23.0660 -23.0660 -23.0638 -23.0638 -10.0077 -10.0077 -9.4073 -9.4073 -0.9760 -0.9760 -0.1451 -0.1451 -0.0694 -0.0694 0.3518 0.3518 0.6475 0.6475 1.4263 1.4263 2.6185 2.6185 5.0698 5.0698 5.7388 5.7388 7.3623 7.3623 k = 0.0741 0.0467-0.0000 ( 10621 PWs) bands (ev): -51.2312 -51.2312 -51.2308 -51.2308 -23.2562 -23.2562 -23.2519 -23.2519 -23.0849 -23.0849 -23.0794 -23.0794 -23.0660 -23.0660 -23.0639 -23.0639 -10.0045 -10.0045 -9.4114 -9.4114 -0.9693 -0.9693 -0.1611 -0.1611 -0.0739 -0.0739 0.3686 0.3686 0.6580 0.6580 1.3978 1.3978 2.6561 2.6561 5.0052 5.0052 5.8279 5.8279 7.3302 7.3302 k = 0.0926 0.0584-0.0000 ( 10593 PWs) bands (ev): -51.2311 -51.2311 -51.2307 -51.2307 -23.2561 -23.2561 -23.2519 -23.2519 -23.0848 -23.0848 -23.0794 -23.0794 -23.0660 -23.0660 -23.0638 -23.0638 -10.0004 -10.0004 -9.4165 -9.4165 -0.9609 -0.9609 -0.1800 -0.1800 -0.0792 -0.0792 0.3882 0.3882 0.6710 0.6710 1.3639 1.3639 2.7017 2.7017 4.9395 4.9395 5.9250 5.9250 7.2909 7.2909 k = 0.1111 0.0701 0.0000 ( 10593 PWs) bands (ev): -51.2311 -51.2311 -51.2308 -51.2308 -23.2561 -23.2561 -23.2519 -23.2519 -23.0848 -23.0848 -23.0794 -23.0794 -23.0659 -23.0659 -23.0638 -23.0638 -9.9953 -9.9953 -9.4228 -9.4228 -0.9509 -0.9509 -0.2009 -0.2009 -0.0850 -0.0850 0.4097 0.4097 0.6863 0.6863 1.3261 1.3261 2.7540 2.7540 4.8746 4.8746 6.0281 6.0281 7.2457 7.2457 k = 0.1296 0.0818-0.0000 ( 10585 PWs) bands (ev): -51.2311 -51.2311 -51.2307 -51.2307 -23.2560 -23.2560 -23.2520 -23.2520 -23.0847 -23.0847 -23.0795 -23.0795 -23.0659 -23.0659 -23.0639 -23.0639 -9.9895 -9.9895 -9.4301 -9.4301 -0.9392 -0.9392 -0.2233 -0.2233 -0.0909 -0.0909 0.4322 0.4322 0.7034 0.7034 1.2855 1.2855 2.8116 2.8116 4.8116 4.8116 6.1362 6.1362 7.1960 7.1960 k = 0.1481 0.0935 0.0000 ( 10589 PWs) bands (ev): -51.2311 -51.2311 -51.2308 -51.2308 -23.2560 -23.2560 -23.2520 -23.2520 -23.0846 -23.0846 -23.0796 -23.0796 -23.0659 -23.0659 -23.0639 -23.0639 -9.9827 -9.9827 -9.4385 -9.4385 -0.9261 -0.9261 -0.2466 -0.2466 -0.0967 -0.0967 0.4549 0.4549 0.7220 0.7220 1.2434 1.2434 2.8734 2.8734 4.7509 4.7509 6.2486 6.2486 7.1431 7.1431 k = 0.1667 0.1051-0.0000 ( 10573 PWs) bands (ev): -51.2311 -51.2311 -51.2308 -51.2308 -23.2559 -23.2559 -23.2520 -23.2520 -23.0846 -23.0846 -23.0796 -23.0796 -23.0658 -23.0658 -23.0639 -23.0639 -9.9751 -9.9751 -9.4478 -9.4478 -0.9117 -0.9117 -0.2704 -0.2704 -0.1019 -0.1019 0.4769 0.4769 0.7418 0.7418 1.2009 1.2009 2.9387 2.9387 4.6929 4.6929 6.3648 6.3648 7.0883 7.0883 k = 0.1852 0.1168-0.0000 ( 10569 PWs) bands (ev): -51.2311 -51.2311 -51.2308 -51.2308 -23.2558 -23.2558 -23.2521 -23.2521 -23.0845 -23.0845 -23.0797 -23.0797 -23.0657 -23.0657 -23.0639 -23.0639 -9.9666 -9.9666 -9.4581 -9.4581 -0.8962 -0.8962 -0.2943 -0.2943 -0.1063 -0.1063 0.4974 0.4974 0.7625 0.7625 1.1589 1.1589 3.0064 3.0064 4.6377 4.6377 6.4844 6.4844 7.0330 7.0330 k = 0.2037 0.1285-0.0000 ( 10573 PWs) bands (ev): -51.2311 -51.2311 -51.2308 -51.2308 -23.2558 -23.2558 -23.2522 -23.2522 -23.0843 -23.0843 -23.0798 -23.0798 -23.0657 -23.0657 -23.0640 -23.0640 -9.9574 -9.9574 -9.4693 -9.4693 -0.8797 -0.8797 -0.3182 -0.3182 -0.1094 -0.1094 0.5154 0.5154 0.7837 0.7837 1.1187 1.1187 3.0759 3.0759 4.5853 4.5853 6.6072 6.6072 6.9783 6.9783 k = 0.2222 0.1402 0.0000 ( 10585 PWs) bands (ev): -51.2311 -51.2311 -51.2308 -51.2308 -23.2557 -23.2557 -23.2523 -23.2523 -23.0843 -23.0843 -23.0800 -23.0800 -23.0657 -23.0657 -23.0640 -23.0640 -9.9473 -9.9473 -9.4813 -9.4813 -0.8625 -0.8625 -0.3418 -0.3418 -0.1111 -0.1111 0.5298 0.5298 0.8052 0.8052 1.0813 1.0813 3.1464 3.1464 4.5359 4.5359 6.7328 6.7328 6.9253 6.9253 k = 0.2407 0.1519-0.0000 ( 10569 PWs) bands (ev): -51.2311 -51.2311 -51.2308 -51.2308 -23.2556 -23.2556 -23.2524 -23.2524 -23.0842 -23.0842 -23.0800 -23.0800 -23.0656 -23.0656 -23.0640 -23.0640 -9.9365 -9.9365 -9.4942 -9.4942 -0.8447 -0.8447 -0.3650 -0.3650 -0.1110 -0.1110 0.5394 0.5394 0.8266 0.8266 1.0480 1.0480 3.2175 3.2175 4.4892 4.4892 6.8605 6.8605 6.8752 6.8752 k = 0.2593 0.1636-0.0000 ( 10557 PWs) bands (ev): -51.2311 -51.2311 -51.2308 -51.2308 -23.2555 -23.2555 -23.2525 -23.2525 -23.0840 -23.0840 -23.0802 -23.0802 -23.0655 -23.0655 -23.0641 -23.0641 -9.9249 -9.9249 -9.5078 -9.5078 -0.8266 -0.8266 -0.3876 -0.3876 -0.1088 -0.1088 0.5431 0.5431 0.8477 0.8477 1.0199 1.0199 3.2885 3.2885 4.4453 4.4453 6.8289 6.8289 6.9895 6.9895 k = 0.2778 0.1752-0.0000 ( 10557 PWs) bands (ev): -51.2311 -51.2311 -51.2308 -51.2308 -23.2554 -23.2554 -23.2525 -23.2525 -23.0839 -23.0839 -23.0802 -23.0802 -23.0655 -23.0655 -23.0641 -23.0641 -9.9127 -9.9127 -9.5221 -9.5221 -0.8083 -0.8083 -0.4096 -0.4096 -0.1042 -0.1042 0.5398 0.5398 0.8683 0.8683 0.9981 0.9981 3.3589 3.3589 4.4040 4.4040 6.7875 6.7875 7.1182 7.1182 k = 0.2963 0.1869 0.0000 ( 10541 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2553 -23.2553 -23.2526 -23.2526 -23.0838 -23.0838 -23.0804 -23.0804 -23.0654 -23.0654 -23.0641 -23.0641 -9.8998 -9.8998 -9.5370 -9.5370 -0.7902 -0.7902 -0.4309 -0.4309 -0.0972 -0.0972 0.5290 0.5290 0.8880 0.8880 0.9830 0.9830 3.4282 3.4282 4.3652 4.3652 6.7516 6.7516 7.2434 7.2434 k = 0.3148 0.1986-0.0000 ( 10549 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2552 -23.2552 -23.2527 -23.2527 -23.0836 -23.0836 -23.0805 -23.0805 -23.0654 -23.0654 -23.0642 -23.0642 -9.8862 -9.8862 -9.5525 -9.5525 -0.7723 -0.7723 -0.4514 -0.4514 -0.0874 -0.0874 0.5110 0.5110 0.9068 0.9068 0.9743 0.9743 3.4958 3.4958 4.3286 4.3286 6.7223 6.7223 7.3581 7.3581 k = 0.3333 0.2103-0.0000 ( 10546 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2551 -23.2551 -23.2528 -23.2528 -23.0835 -23.0835 -23.0806 -23.0806 -23.0653 -23.0653 -23.0642 -23.0642 -9.8720 -9.8720 -9.5685 -9.5685 -0.7548 -0.7548 -0.4712 -0.4712 -0.0748 -0.0748 0.4865 0.4865 0.9243 0.9243 0.9711 0.9711 3.5613 3.5613 4.2940 4.2940 6.7002 6.7002 7.4459 7.4459 k = 0.3519 0.2220-0.0000 ( 10534 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2549 -23.2549 -23.2529 -23.2529 -23.0834 -23.0834 -23.0808 -23.0808 -23.0653 -23.0653 -23.0642 -23.0642 -9.8573 -9.8573 -9.5849 -9.5849 -0.7378 -0.7378 -0.4902 -0.4902 -0.0593 -0.0593 0.4570 0.4570 0.9404 0.9404 0.9720 0.9720 3.6243 3.6243 4.2610 4.2610 6.6861 6.6861 7.4793 7.4793 k = 0.3704 0.2337-0.0000 ( 10522 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2548 -23.2548 -23.2530 -23.2530 -23.0832 -23.0832 -23.0809 -23.0809 -23.0652 -23.0652 -23.0643 -23.0643 -9.8421 -9.8421 -9.6017 -9.6017 -0.7213 -0.7213 -0.5084 -0.5084 -0.0408 -0.0408 0.4236 0.4236 0.9550 0.9550 0.9758 0.9758 3.6843 3.6843 4.2295 4.2295 6.6804 6.6804 7.4490 7.4490 k = 0.3889 0.2453-0.0000 ( 10538 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2547 -23.2547 -23.2532 -23.2532 -23.0831 -23.0831 -23.0811 -23.0811 -23.0651 -23.0651 -23.0643 -23.0643 -9.8263 -9.8263 -9.6189 -9.6189 -0.7055 -0.7055 -0.5259 -0.5259 -0.0195 -0.0195 0.3877 0.3877 0.9679 0.9679 0.9811 0.9811 3.7412 3.7412 4.1989 4.1989 6.6838 6.6838 7.3805 7.3805 k = 0.4074 0.2570-0.0000 ( 10538 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2546 -23.2546 -23.2533 -23.2533 -23.0829 -23.0829 -23.0813 -23.0813 -23.0650 -23.0650 -23.0644 -23.0644 -9.8102 -9.8102 -9.6362 -9.6362 -0.6901 -0.6901 -0.5426 -0.5426 0.0047 0.0047 0.3502 0.3502 0.9789 0.9789 0.9870 0.9870 3.7946 3.7946 4.1689 4.1689 6.6964 6.6964 7.2971 7.2971 k = 0.4259 0.2687 0.0000 ( 10530 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2544 -23.2544 -23.2534 -23.2534 -23.0827 -23.0827 -23.0814 -23.0814 -23.0650 -23.0650 -23.0645 -23.0645 -9.7936 -9.7936 -9.6538 -9.6538 -0.6753 -0.6753 -0.5587 -0.5587 0.0315 0.0315 0.3118 0.3118 0.9881 0.9881 0.9928 0.9928 3.8444 3.8444 4.1390 4.1390 6.7187 6.7187 7.2101 7.2101 k = 0.4444 0.2804 0.0000 ( 10506 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2543 -23.2543 -23.2535 -23.2535 -23.0825 -23.0825 -23.0816 -23.0816 -23.0649 -23.0649 -23.0645 -23.0645 -9.7768 -9.7768 -9.6715 -9.6715 -0.6608 -0.6608 -0.5742 -0.5742 0.0607 0.0607 0.2732 0.2732 0.9952 0.9952 0.9978 0.9978 3.8908 3.8908 4.1087 4.1087 6.7505 6.7505 7.1248 7.1248 k = 0.4630 0.2921-0.0000 ( 10498 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2536 -23.2536 -23.0823 -23.0823 -23.0817 -23.0817 -23.0648 -23.0648 -23.0645 -23.0645 -9.7596 -9.7596 -9.6892 -9.6892 -0.6465 -0.6465 -0.5892 -0.5892 0.0921 0.0921 0.2349 0.2349 1.0004 1.0004 1.0017 1.0017 3.9337 3.9337 4.0776 4.0776 6.7919 6.7919 7.0439 7.0439 k = 0.4815 0.3038-0.0000 ( 10502 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2540 -23.2540 -23.2537 -23.2537 -23.0822 -23.0822 -23.0819 -23.0819 -23.0647 -23.0647 -23.0646 -23.0646 -9.7422 -9.7422 -9.7070 -9.7070 -0.6324 -0.6324 -0.6039 -0.6039 0.1256 0.1256 0.1972 0.1972 1.0035 1.0035 1.0041 1.0041 3.9735 3.9735 4.0449 4.0449 6.8424 6.8424 6.9692 6.9692 k = 0.5000 0.3154-0.0000 ( 10498 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2539 -23.2539 -23.2539 -23.2539 -23.0821 -23.0821 -23.0821 -23.0821 -23.0646 -23.0646 -23.0646 -23.0646 -9.7246 -9.7246 -9.7246 -9.7246 -0.6182 -0.6182 -0.6182 -0.6182 0.1607 0.1607 0.1607 0.1607 1.0047 1.0047 1.0047 1.0047 4.0104 4.0104 4.0104 4.0104 6.9017 6.9017 6.9017 6.9017 k = 0.5000 0.3154-0.0000 ( 10498 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2539 -23.2539 -23.2539 -23.2539 -23.0821 -23.0821 -23.0821 -23.0821 -23.0646 -23.0646 -23.0646 -23.0646 -9.7246 -9.7246 -9.7246 -9.7246 -0.6182 -0.6182 -0.6182 -0.6182 0.1607 0.1607 0.1607 0.1607 1.0047 1.0047 1.0047 1.0047 4.0104 4.0104 4.0104 4.0104 6.9017 6.9017 6.9017 6.9017 k = 0.4917 0.3287 0.0156 ( 10522 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2539 -23.2539 -23.2539 -23.2539 -23.0821 -23.0821 -23.0821 -23.0821 -23.0647 -23.0647 -23.0647 -23.0647 -9.7248 -9.7248 -9.7244 -9.7244 -0.6322 -0.6322 -0.6069 -0.6069 0.1339 0.1339 0.1890 0.1890 0.9896 0.9896 1.0193 1.0193 4.0096 4.0096 4.0143 4.0143 6.8978 6.8978 6.9061 6.9061 k = 0.4833 0.3419 0.0313 ( 10532 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2539 -23.2539 -23.2539 -23.2539 -23.0821 -23.0821 -23.0821 -23.0821 -23.0647 -23.0647 -23.0647 -23.0647 -9.7251 -9.7251 -9.7236 -9.7236 -0.6493 -0.6493 -0.5981 -0.5981 0.1089 0.1089 0.2186 0.2186 0.9739 0.9739 1.0332 1.0332 4.0119 4.0119 4.0212 4.0212 6.8882 6.8882 6.9170 6.9170 k = 0.4750 0.3551 0.0469 ( 10532 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2539 -23.2539 -23.2539 -23.2539 -23.0821 -23.0821 -23.0821 -23.0821 -23.0647 -23.0647 -23.0647 -23.0647 -9.7257 -9.7257 -9.7222 -9.7222 -0.6696 -0.6696 -0.5912 -0.5912 0.0859 0.0859 0.2489 0.2489 0.9577 0.9577 1.0465 1.0465 4.0172 4.0172 4.0313 4.0313 6.8725 6.8725 6.9349 6.9349 k = 0.4666 0.3683 0.0625 ( 10526 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2539 -23.2539 -23.2539 -23.2539 -23.0821 -23.0821 -23.0820 -23.0820 -23.0647 -23.0647 -23.0647 -23.0647 -9.7264 -9.7264 -9.7203 -9.7203 -0.6930 -0.6930 -0.5860 -0.5860 0.0649 0.0649 0.2794 0.2794 0.9413 0.9413 1.0591 1.0591 4.0254 4.0254 4.0445 4.0445 6.8507 6.8507 6.9595 6.9595 k = 0.4583 0.3816 0.0782 ( 10522 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2539 -23.2539 -23.2539 -23.2539 -23.0821 -23.0821 -23.0820 -23.0820 -23.0647 -23.0647 -23.0647 -23.0647 -9.7275 -9.7275 -9.7179 -9.7179 -0.7193 -0.7193 -0.5822 -0.5822 0.0458 0.0458 0.3098 0.3098 0.9246 0.9246 1.0710 1.0710 4.0366 4.0366 4.0609 4.0609 6.8230 6.8230 6.9904 6.9904 k = 0.4499 0.3948 0.0938 ( 10530 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2540 -23.2540 -23.2539 -23.2539 -23.0822 -23.0822 -23.0820 -23.0820 -23.0648 -23.0648 -23.0647 -23.0647 -9.7287 -9.7287 -9.7150 -9.7150 -0.7482 -0.7482 -0.5794 -0.5794 0.0286 0.0286 0.3394 0.3394 0.9079 0.9079 1.0823 1.0823 4.0506 4.0506 4.0804 4.0804 6.7895 6.7895 7.0272 7.0272 k = 0.4416 0.4080 0.1095 ( 10531 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2540 -23.2540 -23.2539 -23.2539 -23.0822 -23.0822 -23.0820 -23.0820 -23.0648 -23.0648 -23.0647 -23.0647 -9.7302 -9.7302 -9.7116 -9.7116 -0.7792 -0.7792 -0.5777 -0.5777 0.0131 0.0131 0.3678 0.3678 0.8912 0.8912 1.0931 1.0931 4.0675 4.0675 4.1031 4.1031 6.7503 6.7503 7.0691 7.0691 k = 0.4333 0.4212 0.1251 ( 10535 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2540 -23.2540 -23.2538 -23.2538 -23.0822 -23.0822 -23.0820 -23.0820 -23.0648 -23.0648 -23.0647 -23.0647 -9.7320 -9.7320 -9.7076 -9.7076 -0.8118 -0.8118 -0.5768 -0.5768 -0.0009 -0.0009 0.3945 0.3945 0.8749 0.8749 1.1033 1.1033 4.0873 4.0873 4.1289 4.1289 6.7055 6.7055 7.1153 7.1153 k = 0.4249 0.4345 0.1407 ( 10527 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2538 -23.2538 -23.0823 -23.0823 -23.0819 -23.0819 -23.0648 -23.0648 -23.0646 -23.0646 -9.7339 -9.7339 -9.7032 -9.7032 -0.8455 -0.8455 -0.5767 -0.5767 -0.0135 -0.0135 0.4190 0.4190 0.8589 0.8589 1.1131 1.1131 4.1098 4.1098 4.1579 4.1579 6.6551 6.6551 7.1647 7.1647 k = 0.4166 0.4477 0.1564 ( 10515 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2538 -23.2538 -23.0823 -23.0823 -23.0819 -23.0819 -23.0648 -23.0648 -23.0646 -23.0646 -9.7362 -9.7362 -9.6984 -9.6984 -0.8799 -0.8799 -0.5776 -0.5776 -0.0247 -0.0247 0.4410 0.4410 0.8436 0.8436 1.1225 1.1225 4.1349 4.1349 4.1900 4.1900 6.5991 6.5991 7.2159 7.2159 k = 0.4082 0.4609 0.1720 ( 10525 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2537 -23.2537 -23.0823 -23.0823 -23.0819 -23.0819 -23.0648 -23.0648 -23.0646 -23.0646 -9.7387 -9.7387 -9.6931 -9.6931 -0.9143 -0.9143 -0.5793 -0.5793 -0.0347 -0.0347 0.4601 0.4601 0.8290 0.8290 1.1317 1.1317 4.1628 4.1628 4.2251 4.2251 6.5379 6.5379 7.2672 7.2672 k = 0.3999 0.4741 0.1876 ( 10537 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2538 -23.2538 -23.0824 -23.0824 -23.0818 -23.0818 -23.0649 -23.0649 -23.0646 -23.0646 -9.7415 -9.7415 -9.6874 -9.6874 -0.9484 -0.9484 -0.5820 -0.5820 -0.0435 -0.0435 0.4761 0.4761 0.8153 0.8153 1.1407 1.1407 4.1933 4.1933 4.2632 4.2632 6.4716 6.4716 7.3153 7.3153 k = 0.3915 0.4874 0.2033 ( 10545 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2542 -23.2542 -23.2537 -23.2537 -23.0825 -23.0825 -23.0818 -23.0818 -23.0649 -23.0649 -23.0646 -23.0646 -9.7446 -9.7446 -9.6812 -9.6812 -0.9818 -0.9818 -0.5856 -0.5856 -0.0511 -0.0511 0.4886 0.4886 0.8026 0.8026 1.1498 1.1498 4.2263 4.2263 4.3041 4.3041 6.4004 6.4004 7.3382 7.3382 k = 0.3832 0.5006 0.2189 ( 10541 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2542 -23.2542 -23.2537 -23.2537 -23.0825 -23.0825 -23.0818 -23.0818 -23.0649 -23.0649 -23.0646 -23.0646 -9.7479 -9.7479 -9.6747 -9.6747 -1.0141 -1.0141 -0.5902 -0.5902 -0.0574 -0.0574 0.4975 0.4975 0.7908 0.7908 1.1589 1.1589 4.2618 4.2618 4.3479 4.3479 6.3250 6.3250 7.2714 7.2714 k = 0.3748 0.5138 0.2346 ( 10545 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2543 -23.2543 -23.2536 -23.2536 -23.0826 -23.0826 -23.0817 -23.0817 -23.0650 -23.0650 -23.0646 -23.0646 -9.7515 -9.7515 -9.6679 -9.6679 -1.0451 -1.0451 -0.5959 -0.5959 -0.0625 -0.0625 0.5027 0.5027 0.7801 0.7801 1.1683 1.1683 4.2998 4.2998 4.3943 4.3943 6.2457 6.2457 7.1924 7.1924 k = 0.3665 0.5270 0.2502 ( 10541 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2543 -23.2543 -23.2536 -23.2536 -23.0826 -23.0826 -23.0816 -23.0816 -23.0650 -23.0650 -23.0646 -23.0646 -9.7554 -9.7554 -9.6607 -9.6607 -1.0744 -1.0744 -0.6025 -0.6025 -0.0664 -0.0664 0.5044 0.5044 0.7702 0.7702 1.1781 1.1781 4.3402 4.3402 4.4433 4.4433 6.1630 6.1630 7.1150 7.1150 k = 0.3582 0.5403 0.2658 ( 10533 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2544 -23.2544 -23.2535 -23.2535 -23.0827 -23.0827 -23.0816 -23.0816 -23.0650 -23.0650 -23.0645 -23.0645 -9.7596 -9.7596 -9.6533 -9.6533 -1.1018 -1.1018 -0.6101 -0.6101 -0.0689 -0.0689 0.5026 0.5026 0.7610 0.7610 1.1883 1.1883 4.3830 4.3830 4.4946 4.4946 6.0775 6.0775 7.0406 7.0406 k = 0.3498 0.5535 0.2815 ( 10525 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2544 -23.2544 -23.2535 -23.2535 -23.0827 -23.0827 -23.0815 -23.0815 -23.0650 -23.0650 -23.0645 -23.0645 -9.7641 -9.7641 -9.6456 -9.6456 -1.1272 -1.1272 -0.6186 -0.6186 -0.0702 -0.0702 0.4975 0.4975 0.7523 0.7523 1.1992 1.1992 4.4280 4.4280 4.5480 4.5480 5.9896 5.9896 6.9697 6.9697 k = 0.3415 0.5667 0.2971 ( 10525 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2545 -23.2545 -23.2534 -23.2534 -23.0828 -23.0828 -23.0814 -23.0814 -23.0651 -23.0651 -23.0645 -23.0645 -9.7689 -9.7689 -9.6376 -9.6376 -1.1502 -1.1502 -0.6277 -0.6277 -0.0702 -0.0702 0.4895 0.4895 0.7438 0.7438 1.2107 1.2107 4.4753 4.4753 4.6035 4.6035 5.9000 5.9000 6.9026 6.9026 k = 0.3331 0.5799 0.3127 ( 10535 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2546 -23.2546 -23.2534 -23.2534 -23.0829 -23.0829 -23.0814 -23.0814 -23.0651 -23.0651 -23.0644 -23.0644 -9.7740 -9.7740 -9.6294 -9.6294 -1.1709 -1.1709 -0.6374 -0.6374 -0.0691 -0.0691 0.4789 0.4789 0.7353 0.7353 1.2229 1.2229 4.5248 4.5248 4.6608 4.6608 5.8090 5.8090 6.8395 6.8395 k = 0.3248 0.5932 0.3284 ( 10539 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2546 -23.2546 -23.2533 -23.2533 -23.0829 -23.0829 -23.0813 -23.0813 -23.0651 -23.0651 -23.0644 -23.0644 -9.7794 -9.7794 -9.6211 -9.6211 -1.1890 -1.1890 -0.6475 -0.6475 -0.0669 -0.0669 0.4661 0.4661 0.7266 0.7266 1.2358 1.2358 4.5763 4.5763 4.7196 4.7196 5.7173 5.7173 6.7805 6.7805 k = 0.3164 0.6064 0.3440 ( 10539 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2547 -23.2547 -23.2533 -23.2533 -23.0830 -23.0830 -23.0813 -23.0813 -23.0652 -23.0652 -23.0644 -23.0644 -9.7851 -9.7851 -9.6126 -9.6126 -1.2045 -1.2045 -0.6578 -0.6578 -0.0636 -0.0636 0.4512 0.4512 0.7175 0.7175 1.2494 1.2494 4.6298 4.6298 4.7797 4.7797 5.6253 5.6253 6.7259 6.7259 k = 0.3081 0.6196 0.3597 ( 10537 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2547 -23.2547 -23.2532 -23.2532 -23.0831 -23.0831 -23.0812 -23.0812 -23.0652 -23.0652 -23.0644 -23.0644 -9.7911 -9.7911 -9.6040 -9.6040 -1.2172 -1.2172 -0.6680 -0.6680 -0.0595 -0.0595 0.4346 0.4346 0.7081 0.7081 1.2636 1.2636 4.6849 4.6849 4.8406 4.8406 5.5337 5.5337 6.6757 6.6757 k = 0.2998 0.6329 0.3753 ( 10539 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2548 -23.2548 -23.2532 -23.2532 -23.0831 -23.0831 -23.0811 -23.0811 -23.0652 -23.0652 -23.0644 -23.0644 -9.7973 -9.7973 -9.5953 -9.5953 -1.2272 -1.2272 -0.6780 -0.6780 -0.0545 -0.0545 0.4166 0.4166 0.6982 0.6982 1.2785 1.2785 4.7412 4.7412 4.9017 4.9017 5.4438 5.4438 6.6300 6.6300 k = 0.2998 0.6329 0.3753 ( 10539 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2548 -23.2548 -23.2532 -23.2532 -23.0831 -23.0831 -23.0811 -23.0811 -23.0652 -23.0652 -23.0644 -23.0644 -9.7973 -9.7973 -9.5953 -9.5953 -1.2272 -1.2272 -0.6780 -0.6780 -0.0545 -0.0545 0.4166 0.4166 0.6982 0.6982 1.2785 1.2785 4.7412 4.7412 4.9017 4.9017 5.4438 5.4438 6.6300 6.6300 k = 0.2798 0.6276 0.3815 ( 10539 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2548 -23.2548 -23.2532 -23.2532 -23.0832 -23.0832 -23.0811 -23.0811 -23.0652 -23.0652 -23.0643 -23.0643 -9.8002 -9.8002 -9.5914 -9.5914 -1.2295 -1.2295 -0.6836 -0.6836 -0.0532 -0.0532 0.4118 0.4118 0.6939 0.6939 1.2833 1.2833 4.7556 4.7556 4.9330 4.9330 5.4113 5.4113 6.6137 6.6137 k = 0.2598 0.6223 0.3877 ( 10551 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2549 -23.2549 -23.2531 -23.2531 -23.0832 -23.0832 -23.0811 -23.0811 -23.0653 -23.0653 -23.0643 -23.0643 -9.8036 -9.8036 -9.5870 -9.5870 -1.2295 -1.2295 -0.6926 -0.6926 -0.0532 -0.0532 0.4121 0.4121 0.6894 0.6894 1.2857 1.2857 4.7581 4.7581 4.9718 4.9718 5.3862 5.3862 6.5995 6.5995 k = 0.2398 0.6171 0.3939 ( 10557 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2549 -23.2549 -23.2531 -23.2531 -23.0833 -23.0833 -23.0811 -23.0811 -23.0653 -23.0653 -23.0643 -23.0643 -9.8075 -9.8075 -9.5822 -9.5822 -1.2271 -1.2271 -0.7050 -0.7050 -0.0543 -0.0543 0.4171 0.4171 0.6848 0.6848 1.2857 1.2857 4.7551 4.7551 5.0077 5.0077 5.3726 5.3726 6.5872 6.5872 k = 0.2198 0.6118 0.4002 ( 10549 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2549 -23.2549 -23.2531 -23.2531 -23.0833 -23.0833 -23.0810 -23.0810 -23.0653 -23.0653 -23.0643 -23.0643 -9.8115 -9.8115 -9.5773 -9.5773 -1.2225 -1.2225 -0.7206 -0.7206 -0.0559 -0.0559 0.4259 0.4259 0.6806 0.6806 1.2833 1.2833 4.7500 4.7500 5.0326 5.0326 5.3751 5.3751 6.5769 6.5769 k = 0.1998 0.6066 0.4064 ( 10555 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2550 -23.2550 -23.2531 -23.2531 -23.0833 -23.0833 -23.0810 -23.0810 -23.0653 -23.0653 -23.0643 -23.0643 -9.8155 -9.8155 -9.5723 -9.5723 -1.2156 -1.2156 -0.7394 -0.7394 -0.0577 -0.0577 0.4376 0.4376 0.6770 0.6770 1.2786 1.2786 4.7446 4.7446 5.0419 5.0419 5.3960 5.3960 6.5685 6.5685 k = 0.1799 0.6013 0.4126 ( 10552 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2550 -23.2550 -23.2530 -23.2530 -23.0834 -23.0834 -23.0809 -23.0809 -23.0653 -23.0653 -23.0643 -23.0643 -9.8195 -9.8195 -9.5674 -9.5674 -1.2065 -1.2065 -0.7609 -0.7609 -0.0594 -0.0594 0.4510 0.4510 0.6745 0.6745 1.2719 1.2719 4.7397 4.7397 5.0371 5.0371 5.4324 5.4324 6.5619 6.5619 k = 0.1599 0.5960 0.4188 ( 10549 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2550 -23.2550 -23.2530 -23.2530 -23.0834 -23.0834 -23.0809 -23.0809 -23.0654 -23.0654 -23.0643 -23.0643 -9.8233 -9.8233 -9.5628 -9.5628 -1.1953 -1.1953 -0.7846 -0.7846 -0.0606 -0.0606 0.4648 0.4648 0.6736 0.6736 1.2634 1.2634 4.7359 4.7359 5.0230 5.0230 5.4786 5.4786 6.5569 6.5569 k = 0.1399 0.5908 0.4250 ( 10541 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2550 -23.2550 -23.2530 -23.2530 -23.0834 -23.0834 -23.0809 -23.0809 -23.0653 -23.0653 -23.0643 -23.0643 -9.8268 -9.8268 -9.5585 -9.5585 -1.1821 -1.1821 -0.8101 -0.8101 -0.0613 -0.0613 0.4780 0.4780 0.6746 0.6746 1.2536 1.2536 4.7333 4.7333 5.0040 5.0040 5.5290 5.5290 6.5533 6.5533 k = 0.1199 0.5855 0.4312 ( 10545 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2550 -23.2550 -23.2530 -23.2530 -23.0835 -23.0835 -23.0808 -23.0808 -23.0654 -23.0654 -23.0643 -23.0643 -9.8300 -9.8300 -9.5546 -9.5546 -1.1671 -1.1671 -0.8367 -0.8367 -0.0616 -0.0616 0.4895 0.4895 0.6778 0.6778 1.2430 1.2430 4.7321 4.7321 4.9831 4.9831 5.5796 5.5796 6.5509 6.5509 k = 0.0999 0.5803 0.4375 ( 10533 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2550 -23.2550 -23.2529 -23.2529 -23.0835 -23.0835 -23.0808 -23.0808 -23.0654 -23.0654 -23.0642 -23.0642 -9.8328 -9.8328 -9.5513 -9.5513 -1.1504 -1.1504 -0.8640 -0.8640 -0.0615 -0.0615 0.4989 0.4989 0.6830 0.6830 1.2320 1.2320 4.7323 4.7323 4.9623 4.9623 5.6272 5.6272 6.5495 6.5495 k = 0.0799 0.5750 0.4437 ( 10536 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2551 -23.2551 -23.2529 -23.2529 -23.0835 -23.0835 -23.0808 -23.0808 -23.0654 -23.0654 -23.0642 -23.0642 -9.8351 -9.8351 -9.5484 -9.5484 -1.1325 -1.1325 -0.8910 -0.8910 -0.0611 -0.0611 0.5058 0.5058 0.6895 0.6895 1.2216 1.2216 4.7336 4.7336 4.9430 4.9430 5.6696 5.6696 6.5487 6.5487 k = 0.0600 0.5698 0.4499 ( 10533 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2551 -23.2551 -23.2529 -23.2529 -23.0835 -23.0835 -23.0807 -23.0807 -23.0654 -23.0654 -23.0642 -23.0642 -9.8370 -9.8370 -9.5462 -9.5462 -1.1140 -1.1140 -0.9168 -0.9168 -0.0606 -0.0606 0.5106 0.5106 0.6964 0.6964 1.2123 1.2123 4.7356 4.7357 4.9264 4.9264 5.7047 5.7047 6.5485 6.5485 k = 0.0400 0.5645 0.4561 ( 10540 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2551 -23.2551 -23.2529 -23.2529 -23.0835 -23.0835 -23.0807 -23.0807 -23.0654 -23.0654 -23.0642 -23.0642 -9.8383 -9.8383 -9.5446 -9.5446 -1.0964 -1.0964 -0.9399 -0.9399 -0.0602 -0.0602 0.5136 0.5136 0.7024 0.7024 1.2050 1.2050 4.7379 4.7379 4.9134 4.9134 5.7310 5.7310 6.5485 6.5485 k = 0.0200 0.5592 0.4623 ( 10541 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2551 -23.2551 -23.2529 -23.2529 -23.0836 -23.0836 -23.0807 -23.0807 -23.0654 -23.0654 -23.0642 -23.0642 -9.8391 -9.8391 -9.5436 -9.5436 -1.0824 -1.0824 -0.9573 -0.9573 -0.0599 -0.0599 0.5152 0.5152 0.7066 0.7066 1.2002 1.2002 4.7396 4.7396 4.9051 4.9051 5.7473 5.7473 6.5485 6.5485 k = 0.0000 0.5540 0.4685 ( 10538 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2551 -23.2551 -23.2529 -23.2529 -23.0836 -23.0836 -23.0807 -23.0807 -23.0654 -23.0654 -23.0642 -23.0642 -9.8394 -9.8394 -9.5433 -9.5433 -1.0766 -1.0766 -0.9642 -0.9642 -0.0598 -0.0598 0.5157 0.5157 0.7080 0.7080 1.1986 1.1986 4.7403 4.7403 4.9023 4.9023 5.7529 5.7529 6.5486 6.5486 k = 0.0000 0.5540 0.4685 ( 10538 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2551 -23.2551 -23.2529 -23.2529 -23.0836 -23.0836 -23.0807 -23.0807 -23.0654 -23.0654 -23.0642 -23.0642 -9.8394 -9.8394 -9.5433 -9.5433 -1.0766 -1.0766 -0.9642 -0.9642 -0.0598 -0.0598 0.5157 0.5157 0.7080 0.7080 1.1986 1.1986 4.7403 4.7403 4.9023 4.9023 5.7529 5.7529 6.5486 6.5486 k = 0.0083 0.5408 0.4842 ( 10538 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2551 -23.2551 -23.2529 -23.2529 -23.0836 -23.0836 -23.0807 -23.0807 -23.0654 -23.0654 -23.0642 -23.0642 -9.8391 -9.8391 -9.5434 -9.5434 -1.0765 -1.0765 -0.9638 -0.9638 -0.0615 -0.0615 0.5124 0.5124 0.7103 0.7103 1.1990 1.1990 4.7413 4.7413 4.9008 4.9008 5.7544 5.7544 6.5396 6.5396 k = 0.0167 0.5276 0.4998 ( 10542 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2551 -23.2551 -23.2529 -23.2529 -23.0836 -23.0836 -23.0807 -23.0807 -23.0654 -23.0654 -23.0642 -23.0642 -9.8384 -9.8384 -9.5438 -9.5438 -1.0763 -1.0763 -0.9628 -0.9628 -0.0668 -0.0668 0.5030 0.5030 0.7165 0.7165 1.2003 1.2003 4.7441 4.7441 4.8963 4.8963 5.7591 5.7591 6.5147 6.5147 k = 0.0250 0.5144 0.5154 ( 10540 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2551 -23.2551 -23.2529 -23.2529 -23.0835 -23.0835 -23.0807 -23.0807 -23.0654 -23.0654 -23.0642 -23.0642 -9.8371 -9.8371 -9.5445 -9.5445 -1.0759 -1.0759 -0.9610 -0.9610 -0.0753 -0.0753 0.4885 0.4885 0.7257 0.7257 1.2025 1.2025 4.7480 4.7480 4.8891 4.8891 5.7669 5.7669 6.4794 6.4794 k = 0.0333 0.5012 0.5310 ( 10536 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2551 -23.2551 -23.2529 -23.2529 -23.0835 -23.0835 -23.0807 -23.0807 -23.0654 -23.0654 -23.0642 -23.0642 -9.8353 -9.8353 -9.5455 -9.5455 -1.0754 -1.0754 -0.9585 -0.9585 -0.0868 -0.0868 0.4700 0.4700 0.7369 0.7369 1.2053 1.2053 4.7521 4.7521 4.8792 4.8792 5.7776 5.7776 6.4398 6.4398 k = 0.0417 0.4879 0.5466 ( 10540 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2551 -23.2551 -23.2529 -23.2529 -23.0835 -23.0835 -23.0808 -23.0808 -23.0654 -23.0654 -23.0642 -23.0642 -9.8331 -9.8331 -9.5468 -9.5468 -1.0748 -1.0748 -0.9554 -0.9554 -0.1009 -0.1009 0.4485 0.4485 0.7489 0.7489 1.2088 1.2088 4.7548 4.7548 4.8673 4.8673 5.7912 5.7912 6.4011 6.4011 k = 0.0500 0.4747 0.5622 ( 10538 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2551 -23.2551 -23.2529 -23.2529 -23.0835 -23.0835 -23.0808 -23.0808 -23.0654 -23.0654 -23.0642 -23.0642 -9.8303 -9.8303 -9.5484 -9.5484 -1.0743 -1.0743 -0.9516 -0.9516 -0.1173 -0.1173 0.4247 0.4247 0.7613 0.7613 1.2127 1.2127 4.7544 4.7544 4.8538 4.8538 5.8075 5.8075 6.3678 6.3678 k = 0.0583 0.4615 0.5779 ( 10538 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2551 -23.2551 -23.2529 -23.2529 -23.0835 -23.0835 -23.0808 -23.0808 -23.0654 -23.0654 -23.0642 -23.0642 -9.8271 -9.8271 -9.5502 -9.5502 -1.0738 -1.0738 -0.9471 -0.9471 -0.1354 -0.1354 0.3992 0.3992 0.7736 0.7736 1.2169 1.2169 4.7492 4.7492 4.8394 4.8394 5.8262 5.8262 6.3432 6.3432 k = 0.0667 0.4483 0.5935 ( 10542 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2550 -23.2550 -23.2530 -23.2530 -23.0834 -23.0834 -23.0808 -23.0808 -23.0654 -23.0654 -23.0643 -23.0643 -9.8235 -9.8235 -9.5523 -9.5523 -1.0735 -1.0735 -0.9421 -0.9421 -0.1549 -0.1549 0.3725 0.3725 0.7855 0.7855 1.2212 1.2212 4.7378 4.7378 4.8242 4.8242 5.8471 5.8471 6.3297 6.3297 k = 0.0750 0.4351 0.6091 ( 10550 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2550 -23.2550 -23.2530 -23.2530 -23.0834 -23.0834 -23.0809 -23.0809 -23.0654 -23.0654 -23.0643 -23.0643 -9.8194 -9.8194 -9.5548 -9.5548 -1.0734 -1.0734 -0.9367 -0.9367 -0.1753 -0.1753 0.3450 0.3450 0.7968 0.7968 1.2252 1.2252 4.7203 4.7203 4.8077 4.8077 5.8700 5.8700 6.3292 6.3292 k = 0.0833 0.4219 0.6247 ( 10560 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2550 -23.2550 -23.2531 -23.2531 -23.0834 -23.0834 -23.0809 -23.0809 -23.0654 -23.0654 -23.0643 -23.0643 -9.8148 -9.8148 -9.5575 -9.5575 -1.0736 -1.0736 -0.9308 -0.9308 -0.1963 -0.1963 0.3171 0.3171 0.8075 0.8075 1.2289 1.2289 4.6974 4.6974 4.7888 4.7888 5.8946 5.8946 6.3423 6.3423 k = 0.0917 0.4087 0.6403 ( 10558 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2550 -23.2550 -23.2531 -23.2531 -23.0834 -23.0834 -23.0810 -23.0810 -23.0654 -23.0654 -23.0643 -23.0643 -9.8099 -9.8099 -9.5605 -9.5605 -1.0742 -1.0742 -0.9246 -0.9246 -0.2173 -0.2173 0.2892 0.2892 0.8176 0.8176 1.2320 1.2320 4.6706 4.6706 4.7665 4.7665 5.9209 5.9209 6.3692 6.3692 k = 0.1000 0.3955 0.6560 ( 10558 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2549 -23.2549 -23.2531 -23.2531 -23.0833 -23.0833 -23.0810 -23.0810 -23.0654 -23.0654 -23.0644 -23.0644 -9.8045 -9.8045 -9.5639 -9.5639 -1.0750 -1.0750 -0.9182 -0.9182 -0.2381 -0.2381 0.2616 0.2616 0.8271 0.8271 1.2342 1.2342 4.6408 4.6408 4.7405 4.7405 5.9487 5.9487 6.4089 6.4089 k = 0.1083 0.3823 0.6716 ( 10562 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2549 -23.2549 -23.2532 -23.2532 -23.0833 -23.0833 -23.0811 -23.0811 -23.0654 -23.0654 -23.0644 -23.0644 -9.7988 -9.7988 -9.5675 -9.5675 -1.0763 -1.0763 -0.9118 -0.9118 -0.2584 -0.2584 0.2347 0.2347 0.8360 0.8360 1.2354 1.2354 4.6090 4.6090 4.7112 4.7112 5.9781 5.9781 6.4604 6.4604 k = 0.1167 0.3691 0.6872 ( 10560 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2549 -23.2549 -23.2532 -23.2532 -23.0832 -23.0832 -23.0811 -23.0811 -23.0653 -23.0653 -23.0644 -23.0644 -9.7928 -9.7928 -9.5714 -9.5714 -1.0778 -1.0778 -0.9056 -0.9056 -0.2779 -0.2779 0.2089 0.2089 0.8445 0.8445 1.2354 1.2354 4.5759 4.5759 4.6793 4.6793 6.0092 6.0092 6.5217 6.5217 k = 0.1250 0.3559 0.7028 ( 10570 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2549 -23.2549 -23.2533 -23.2533 -23.0832 -23.0832 -23.0812 -23.0812 -23.0653 -23.0653 -23.0645 -23.0645 -9.7864 -9.7864 -9.5756 -9.5756 -1.0797 -1.0797 -0.8998 -0.8998 -0.2964 -0.2964 0.1842 0.1842 0.8525 0.8525 1.2342 1.2342 4.5420 4.5420 4.6457 4.6457 6.0419 6.0419 6.5909 6.5909 k = 0.1333 0.3426 0.7184 ( 10564 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2548 -23.2548 -23.2533 -23.2533 -23.0831 -23.0831 -23.0812 -23.0812 -23.0653 -23.0653 -23.0645 -23.0645 -9.7797 -9.7797 -9.5801 -9.5801 -1.0818 -1.0818 -0.8944 -0.8944 -0.3137 -0.3137 0.1611 0.1611 0.8601 0.8601 1.2316 1.2316 4.5078 4.5078 4.6114 4.6114 6.0764 6.0764 6.6659 6.6659 k = 0.1417 0.3294 0.7340 ( 10570 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2548 -23.2548 -23.2534 -23.2534 -23.0831 -23.0831 -23.0813 -23.0813 -23.0653 -23.0653 -23.0645 -23.0645 -9.7728 -9.7728 -9.5849 -9.5849 -1.0842 -1.0842 -0.8897 -0.8897 -0.3295 -0.3295 0.1396 0.1396 0.8675 0.8675 1.2278 1.2278 4.4740 4.4740 4.5770 4.5770 6.1125 6.1125 6.7441 6.7441 k = 0.1500 0.3162 0.7497 ( 10570 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2547 -23.2547 -23.2534 -23.2534 -23.0830 -23.0830 -23.0814 -23.0814 -23.0653 -23.0653 -23.0645 -23.0645 -9.7656 -9.7656 -9.5900 -9.5900 -1.0867 -1.0867 -0.8859 -0.8859 -0.3437 -0.3437 0.1199 0.1199 0.8747 0.8747 1.2226 1.2226 4.4408 4.4408 4.5434 4.5434 6.1505 6.1505 6.8227 6.8227 k = 0.1583 0.3030 0.7653 ( 10574 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2547 -23.2547 -23.2535 -23.2535 -23.0830 -23.0830 -23.0814 -23.0814 -23.0652 -23.0652 -23.0646 -23.0646 -9.7582 -9.7582 -9.5954 -9.5954 -1.0892 -1.0892 -0.8830 -0.8830 -0.3561 -0.3561 0.1020 0.1020 0.8818 0.8818 1.2163 1.2163 4.4088 4.4088 4.5112 4.5112 6.1903 6.1903 6.8982 6.8982 k = 0.1667 0.2898 0.7809 ( 10578 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2546 -23.2546 -23.2535 -23.2535 -23.0829 -23.0829 -23.0815 -23.0815 -23.0652 -23.0652 -23.0646 -23.0646 -9.7506 -9.7506 -9.6010 -9.6010 -1.0917 -1.0917 -0.8812 -0.8812 -0.3669 -0.3669 0.0860 0.0860 0.8888 0.8888 1.2089 1.2089 4.3783 4.3783 4.4807 4.4807 6.2320 6.2320 6.9660 6.9660 k = 0.1750 0.2766 0.7965 ( 10580 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2546 -23.2546 -23.2536 -23.2536 -23.0829 -23.0829 -23.0816 -23.0816 -23.0652 -23.0652 -23.0646 -23.0646 -9.7428 -9.7428 -9.6070 -9.6070 -1.0941 -1.0941 -0.8803 -0.8803 -0.3758 -0.3758 0.0718 0.0718 0.8957 0.8957 1.2006 1.2006 4.3497 4.3497 4.4523 4.4523 6.2756 6.2756 7.0206 7.0206 k = 0.1833 0.2634 0.8121 ( 10578 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2546 -23.2546 -23.2536 -23.2536 -23.0828 -23.0828 -23.0816 -23.0816 -23.0652 -23.0652 -23.0646 -23.0646 -9.7350 -9.7350 -9.6132 -9.6132 -1.0964 -1.0964 -0.8805 -0.8805 -0.3830 -0.3830 0.0595 0.0595 0.9025 0.9025 1.1917 1.1917 4.3234 4.3234 4.4263 4.4263 6.3212 6.3212 7.0561 7.0561 k = 0.1917 0.2502 0.8278 ( 10576 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2545 -23.2545 -23.2537 -23.2537 -23.0828 -23.0828 -23.0817 -23.0817 -23.0652 -23.0652 -23.0647 -23.0647 -9.7270 -9.7270 -9.6196 -9.6196 -1.0984 -1.0984 -0.8814 -0.8814 -0.3886 -0.3886 0.0488 0.0488 0.9092 0.9092 1.1824 1.1824 4.2996 4.2996 4.4030 4.4030 6.3687 6.3687 7.0686 7.0686 k = 0.2000 0.2370 0.8434 ( 10576 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2544 -23.2544 -23.2538 -23.2538 -23.0827 -23.0827 -23.0818 -23.0818 -23.0651 -23.0651 -23.0647 -23.0647 -9.7189 -9.7189 -9.6263 -9.6263 -1.1002 -1.1002 -0.8829 -0.8829 -0.3929 -0.3929 0.0398 0.0398 0.9158 0.9158 1.1731 1.1731 4.2786 4.2786 4.3824 4.3824 6.4181 6.4181 7.0583 7.0583 k = 0.2083 0.2238 0.8590 ( 10574 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2544 -23.2544 -23.2538 -23.2538 -23.0826 -23.0826 -23.0818 -23.0818 -23.0651 -23.0651 -23.0647 -23.0647 -9.7108 -9.7108 -9.6332 -9.6332 -1.1017 -1.1017 -0.8848 -0.8848 -0.3959 -0.3959 0.0323 0.0323 0.9220 0.9220 1.1641 1.1641 4.2605 4.2605 4.3648 4.3648 6.4692 6.4692 7.0294 7.0294 k = 0.2167 0.2106 0.8746 ( 10582 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2543 -23.2543 -23.2539 -23.2539 -23.0826 -23.0826 -23.0819 -23.0819 -23.0651 -23.0651 -23.0647 -23.0647 -9.7027 -9.7027 -9.6404 -9.6404 -1.1029 -1.1029 -0.8869 -0.8869 -0.3979 -0.3979 0.0263 0.0263 0.9276 0.9276 1.1558 1.1558 4.2456 4.2456 4.3502 4.3502 6.5219 6.5219 6.9877 6.9877 k = 0.2250 0.1973 0.8902 ( 10584 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2543 -23.2543 -23.2539 -23.2539 -23.0825 -23.0825 -23.0820 -23.0820 -23.0651 -23.0651 -23.0648 -23.0648 -9.6946 -9.6946 -9.6477 -9.6477 -1.1038 -1.1038 -0.8888 -0.8888 -0.3992 -0.3992 0.0217 0.0217 0.9325 0.9325 1.1487 1.1487 4.2339 4.2339 4.3388 4.3388 6.5757 6.5757 6.9383 6.9383 k = 0.2333 0.1841 0.9058 ( 10586 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2542 -23.2542 -23.2540 -23.2540 -23.0825 -23.0825 -23.0820 -23.0820 -23.0651 -23.0651 -23.0648 -23.0648 -9.6865 -9.6865 -9.6552 -9.6552 -1.1045 -1.1045 -0.8903 -0.8903 -0.4000 -0.4000 0.0185 0.0185 0.9363 0.9363 1.1432 1.1432 4.2254 4.2254 4.3306 4.3306 6.6295 6.6295 6.8857 6.8857 k = 0.2417 0.1709 0.9215 ( 10588 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2542 -23.2542 -23.2541 -23.2541 -23.0824 -23.0824 -23.0820 -23.0820 -23.0651 -23.0651 -23.0648 -23.0648 -9.6785 -9.6785 -9.6628 -9.6628 -1.1049 -1.1049 -0.8913 -0.8913 -0.4004 -0.4004 0.0166 0.0166 0.9387 0.9387 1.1398 1.1398 4.2204 4.2204 4.3256 4.3256 6.6795 6.6795 6.8357 6.8357 k = 0.2500 0.1577 0.9371 ( 10596 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0824 -23.0824 -23.0821 -23.0821 -23.0651 -23.0651 -23.0648 -23.0648 -9.6707 -9.6707 -9.6705 -9.6705 -1.1050 -1.1050 -0.8917 -0.8917 -0.4005 -0.4005 0.0159 0.0159 0.9396 0.9396 1.1386 1.1386 4.2187 4.2187 4.3240 4.3240 6.7066 6.7066 6.8084 6.8084 k = 0.2500 0.1577 0.9371 ( 10596 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0824 -23.0824 -23.0821 -23.0821 -23.0651 -23.0651 -23.0648 -23.0648 -9.6707 -9.6707 -9.6705 -9.6705 -1.1050 -1.1050 -0.8917 -0.8917 -0.4005 -0.4005 0.0159 0.0159 0.9396 0.9396 1.1386 1.1386 4.2187 4.2187 4.3240 4.3240 6.7066 6.7066 6.8084 6.8084 k = 0.2656 0.1676 0.9254 ( 10592 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2542 -23.2542 -23.2541 -23.2541 -23.0824 -23.0824 -23.0821 -23.0821 -23.0651 -23.0651 -23.0648 -23.0648 -9.6746 -9.6746 -9.6667 -9.6667 -1.1045 -1.1045 -0.8922 -0.8922 -0.3997 -0.3997 0.0146 0.0146 0.9407 0.9407 1.1389 1.1389 4.2186 4.2186 4.3234 4.3234 6.6985 6.6985 6.8178 6.8178 k = 0.2812 0.1774 0.9138 ( 10600 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2542 -23.2542 -23.2541 -23.2541 -23.0825 -23.0825 -23.0821 -23.0821 -23.0651 -23.0651 -23.0648 -23.0648 -9.6781 -9.6781 -9.6633 -9.6633 -1.1031 -1.1031 -0.8936 -0.8936 -0.3975 -0.3975 0.0109 0.0109 0.9441 0.9441 1.1399 1.1399 4.2185 4.2185 4.3216 4.3216 6.6795 6.6795 6.8399 6.8399 k = 0.2969 0.1873 0.9021 ( 10592 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2542 -23.2542 -23.2541 -23.2541 -23.0825 -23.0825 -23.0821 -23.0821 -23.0651 -23.0651 -23.0648 -23.0648 -9.6813 -9.6813 -9.6603 -9.6603 -1.1010 -1.1010 -0.8960 -0.8960 -0.3937 -0.3937 0.0051 0.0051 0.9499 0.9499 1.1411 1.1411 4.2182 4.2182 4.3188 4.3188 6.6569 6.6569 6.8664 6.8664 k = 0.3125 0.1972 0.8905 ( 10588 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2542 -23.2542 -23.2540 -23.2540 -23.0825 -23.0825 -23.0821 -23.0821 -23.0651 -23.0651 -23.0648 -23.0648 -9.6839 -9.6839 -9.6579 -9.6579 -1.0982 -1.0982 -0.8994 -0.8994 -0.3886 -0.3886 -0.0024 -0.0024 0.9579 0.9579 1.1424 1.1424 4.2179 4.2179 4.3155 4.3155 6.6342 6.6342 6.8921 6.8921 k = 0.3281 0.2070 0.8788 ( 10589 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2542 -23.2542 -23.2540 -23.2540 -23.0825 -23.0825 -23.0820 -23.0820 -23.0651 -23.0651 -23.0648 -23.0648 -9.6861 -9.6861 -9.6560 -9.6560 -1.0948 -1.0948 -0.9035 -0.9035 -0.3820 -0.3820 -0.0110 -0.0110 0.9676 0.9676 1.1436 1.1436 4.2176 4.2176 4.3118 4.3118 6.6133 6.6133 6.9139 6.9139 k = 0.3438 0.2169 0.8671 ( 10581 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2542 -23.2542 -23.2540 -23.2540 -23.0825 -23.0825 -23.0820 -23.0820 -23.0651 -23.0651 -23.0648 -23.0648 -9.6878 -9.6878 -9.6547 -9.6547 -1.0909 -1.0909 -0.9085 -0.9085 -0.3739 -0.3739 -0.0204 -0.0204 0.9787 0.9787 1.1447 1.1447 4.2173 4.2173 4.3082 4.3082 6.5949 6.5949 6.9290 6.9290 k = 0.3594 0.2267 0.8555 ( 10583 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2542 -23.2542 -23.2540 -23.2540 -23.0825 -23.0825 -23.0820 -23.0820 -23.0651 -23.0651 -23.0648 -23.0648 -9.6890 -9.6890 -9.6540 -9.6540 -1.0867 -1.0867 -0.9142 -0.9142 -0.3645 -0.3645 -0.0300 -0.0300 0.9907 0.9907 1.1455 1.1455 4.2175 4.2175 4.3049 4.3049 6.5796 6.5796 6.9357 6.9357 k = 0.3750 0.2366 0.8438 ( 10574 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2542 -23.2542 -23.2540 -23.2540 -23.0824 -23.0824 -23.0820 -23.0820 -23.0651 -23.0651 -23.0648 -23.0648 -9.6897 -9.6897 -9.6539 -9.6539 -1.0824 -1.0824 -0.9205 -0.9205 -0.3535 -0.3535 -0.0396 -0.0396 1.0031 1.0031 1.1460 1.1460 4.2184 4.2184 4.3022 4.3022 6.5679 6.5679 6.9328 6.9328 k = 0.3906 0.2464 0.8322 ( 10581 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2542 -23.2542 -23.2540 -23.2540 -23.0824 -23.0824 -23.0821 -23.0821 -23.0651 -23.0651 -23.0648 -23.0648 -9.6898 -9.6898 -9.6544 -9.6544 -1.0781 -1.0781 -0.9272 -0.9272 -0.3413 -0.3413 -0.0486 -0.0486 1.0153 1.0153 1.1461 1.1461 4.2205 4.2205 4.3001 4.3001 6.5600 6.5600 6.9197 6.9197 k = 0.4062 0.2563 0.8205 ( 10579 PWs) bands (ev): -51.2310 -51.2310 -51.2309 -51.2309 -23.2542 -23.2542 -23.2540 -23.2540 -23.0824 -23.0824 -23.0821 -23.0821 -23.0650 -23.0650 -23.0648 -23.0648 -9.6894 -9.6894 -9.6555 -9.6555 -1.0739 -1.0739 -0.9340 -0.9340 -0.3280 -0.3280 -0.0567 -0.0567 1.0268 1.0268 1.1460 1.1460 4.2242 4.2242 4.2987 4.2987 6.5560 6.5560 6.8968 6.8968 k = 0.4219 0.2662 0.8089 ( 10577 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2542 -23.2542 -23.2540 -23.2540 -23.0824 -23.0824 -23.0821 -23.0821 -23.0650 -23.0650 -23.0648 -23.0648 -9.6884 -9.6884 -9.6573 -9.6573 -1.0701 -1.0701 -0.9406 -0.9406 -0.3140 -0.3140 -0.0633 -0.0633 1.0372 1.0372 1.1457 1.1457 4.2298 4.2298 4.2981 4.2981 6.5560 6.5560 6.8649 6.8649 k = 0.4375 0.2760 0.7972 ( 10577 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2542 -23.2542 -23.2540 -23.2540 -23.0824 -23.0824 -23.0821 -23.0821 -23.0650 -23.0650 -23.0648 -23.0648 -9.6869 -9.6869 -9.6597 -9.6597 -1.0670 -1.0670 -0.9466 -0.9466 -0.2999 -0.2999 -0.0679 -0.0679 1.0458 1.0458 1.1455 1.1455 4.2378 4.2378 4.2984 4.2984 6.5599 6.5599 6.8251 6.8251 k = 0.4531 0.2859 0.7856 ( 10582 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2542 -23.2542 -23.2540 -23.2540 -23.0824 -23.0824 -23.0821 -23.0821 -23.0650 -23.0650 -23.0648 -23.0648 -9.6848 -9.6848 -9.6627 -9.6627 -1.0650 -1.0650 -0.9514 -0.9514 -0.2866 -0.2866 -0.0697 -0.0697 1.0521 1.0521 1.1455 1.1455 4.2483 4.2483 4.2996 4.2996 6.5678 6.5678 6.7787 6.7787 k = 0.4688 0.2957 0.7739 ( 10576 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2540 -23.2540 -23.0823 -23.0823 -23.0822 -23.0822 -23.0650 -23.0650 -23.0648 -23.0648 -9.6822 -9.6822 -9.6663 -9.6663 -1.0642 -1.0642 -0.9545 -0.9545 -0.2752 -0.2752 -0.0677 -0.0677 1.0556 1.0556 1.1461 1.1461 4.2614 4.2614 4.3020 4.3020 6.5793 6.5793 6.7270 6.7270 k = 0.4844 0.3056 0.7622 ( 10574 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0823 -23.0823 -23.0822 -23.0822 -23.0650 -23.0650 -23.0648 -23.0648 -9.6791 -9.6791 -9.6706 -9.6706 -1.0649 -1.0649 -0.9554 -0.9554 -0.2669 -0.2669 -0.0611 -0.0611 1.0562 1.0562 1.1474 1.1474 4.2760 4.2760 4.3066 4.3066 6.5943 6.5943 6.6712 6.6712 k = 0.5000 0.3154 0.7506 ( 10574 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0823 -23.0823 -23.0822 -23.0822 -23.0649 -23.0649 -23.0648 -23.0648 -9.6755 -9.6755 -9.6753 -9.6753 -1.0670 -1.0670 -0.9541 -0.9541 -0.2623 -0.2623 -0.0494 -0.0494 1.0537 1.0537 1.1494 1.1494 4.2897 4.2897 4.3161 4.3161 6.6101 6.6101 6.6148 6.6148 k = 0.5000 0.3154 0.7506 ( 10574 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0823 -23.0823 -23.0822 -23.0822 -23.0649 -23.0649 -23.0648 -23.0648 -9.6755 -9.6755 -9.6753 -9.6753 -1.0670 -1.0670 -0.9541 -0.9541 -0.2623 -0.2623 -0.0494 -0.0494 1.0537 1.0537 1.1494 1.1494 4.2897 4.2897 4.3161 4.3161 6.6101 6.6101 6.6148 6.6148 k = 0.5000 0.3154 0.7285 ( 10586 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0823 -23.0823 -23.0822 -23.0822 -23.0650 -23.0650 -23.0648 -23.0648 -9.6766 -9.6766 -9.6764 -9.6764 -1.0718 -1.0718 -0.9495 -0.9495 -0.2565 -0.2565 -0.0220 -0.0220 1.0462 1.0462 1.1536 1.1536 4.3121 4.3121 4.3420 4.3420 6.5729 6.5729 6.5760 6.5760 k = 0.5000 0.3154 0.7064 ( 10582 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0823 -23.0823 -23.0822 -23.0822 -23.0650 -23.0650 -23.0648 -23.0648 -9.6779 -9.6779 -9.6777 -9.6777 -1.0755 -1.0755 -0.9448 -0.9448 -0.2490 -0.2490 0.0062 0.0062 1.0383 1.0383 1.1576 1.1576 4.3352 4.3352 4.3687 4.3687 6.5371 6.5371 6.5382 6.5382 k = 0.5000 0.3154 0.6844 ( 10578 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0823 -23.0823 -23.0822 -23.0822 -23.0650 -23.0650 -23.0648 -23.0648 -9.6793 -9.6793 -9.6790 -9.6790 -1.0783 -1.0783 -0.9399 -0.9399 -0.2401 -0.2401 0.0351 0.0351 1.0300 1.0300 1.1612 1.1612 4.3583 4.3583 4.3954 4.3954 6.5028 6.5028 6.5038 6.5038 k = 0.5000 0.3154 0.6623 ( 10578 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0823 -23.0823 -23.0822 -23.0822 -23.0650 -23.0650 -23.0648 -23.0648 -9.6808 -9.6808 -9.6805 -9.6805 -1.0798 -1.0798 -0.9346 -0.9346 -0.2300 -0.2300 0.0646 0.0646 1.0212 1.0212 1.1646 1.1646 4.3805 4.3805 4.4214 4.4214 6.4708 6.4708 6.4744 6.4744 k = 0.5000 0.3154 0.6402 ( 10578 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0823 -23.0823 -23.0821 -23.0821 -23.0650 -23.0650 -23.0648 -23.0648 -9.6823 -9.6823 -9.6820 -9.6820 -1.0801 -1.0801 -0.9288 -0.9288 -0.2188 -0.2188 0.0945 0.0945 1.0118 1.0118 1.1676 1.1676 4.4011 4.4011 4.4457 4.4457 6.4435 6.4435 6.4498 6.4498 k = 0.5000 0.3154 0.6181 ( 10562 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2540 -23.2540 -23.0823 -23.0823 -23.0821 -23.0821 -23.0649 -23.0649 -23.0648 -23.0648 -9.6840 -9.6840 -9.6837 -9.6837 -1.0791 -1.0791 -0.9223 -0.9223 -0.2068 -0.2068 0.1248 0.1248 1.0019 1.0019 1.1703 1.1703 4.4192 4.4192 4.4675 4.4675 6.4221 6.4221 6.4312 6.4312 k = 0.5000 0.3154 0.5961 ( 10550 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2540 -23.2540 -23.2540 -23.2540 -23.0823 -23.0823 -23.0821 -23.0821 -23.0649 -23.0649 -23.0647 -23.0647 -9.6857 -9.6857 -9.6854 -9.6854 -1.0767 -1.0767 -0.9151 -0.9151 -0.1942 -0.1942 0.1552 0.1552 0.9914 0.9914 1.1725 1.1725 4.4341 4.4341 4.4858 4.4858 6.4078 6.4078 6.4198 6.4198 k = 0.5000 0.3154 0.5740 ( 10560 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2540 -23.2540 -23.0823 -23.0823 -23.0821 -23.0821 -23.0649 -23.0649 -23.0647 -23.0647 -9.6875 -9.6875 -9.6872 -9.6872 -1.0729 -1.0729 -0.9070 -0.9070 -0.1811 -0.1811 0.1856 0.1856 0.9802 0.9802 1.1742 1.1742 4.4449 4.4449 4.4999 4.4999 6.4014 6.4014 6.4162 6.4162 k = 0.5000 0.3154 0.5519 ( 10560 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2540 -23.2540 -23.0823 -23.0823 -23.0821 -23.0821 -23.0649 -23.0649 -23.0647 -23.0647 -9.6894 -9.6894 -9.6890 -9.6890 -1.0676 -1.0676 -0.8978 -0.8978 -0.1678 -0.1678 0.2159 0.2159 0.9684 0.9684 1.1755 1.1755 4.4512 4.4512 4.5090 4.5090 6.4039 6.4039 6.4213 6.4213 k = 0.5000 0.3154 0.5298 ( 10560 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2540 -23.2540 -23.2540 -23.2540 -23.0823 -23.0823 -23.0821 -23.0821 -23.0649 -23.0649 -23.0647 -23.0647 -9.6913 -9.6913 -9.6910 -9.6910 -1.0608 -1.0608 -0.8876 -0.8876 -0.1544 -0.1544 0.2459 0.2459 0.9560 0.9560 1.1762 1.1762 4.4524 4.4524 4.5127 4.5127 6.4156 6.4156 6.4354 6.4354 k = 0.5000 0.3154 0.5078 ( 10568 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2540 -23.2540 -23.0823 -23.0823 -23.0821 -23.0821 -23.0649 -23.0649 -23.0647 -23.0647 -9.6932 -9.6932 -9.6929 -9.6929 -1.0526 -1.0526 -0.8763 -0.8763 -0.1411 -0.1411 0.2755 0.2755 0.9430 0.9430 1.1764 1.1764 4.4485 4.4485 4.5106 4.5106 6.4366 6.4366 6.4586 6.4586 k = 0.5000 0.3154 0.4857 ( 10564 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2540 -23.2540 -23.2540 -23.2540 -23.0823 -23.0823 -23.0821 -23.0821 -23.0649 -23.0649 -23.0647 -23.0647 -9.6952 -9.6952 -9.6949 -9.6949 -1.0428 -1.0428 -0.8638 -0.8638 -0.1280 -0.1280 0.3043 0.3043 0.9295 0.9295 1.1760 1.1760 4.4395 4.4395 4.5028 4.5028 6.4668 6.4668 6.4907 6.4907 k = 0.5000 0.3154 0.4636 ( 10564 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2540 -23.2540 -23.2540 -23.2540 -23.0823 -23.0823 -23.0821 -23.0821 -23.0649 -23.0649 -23.0647 -23.0647 -9.6972 -9.6972 -9.6969 -9.6969 -1.0315 -1.0315 -0.8501 -0.8501 -0.1153 -0.1153 0.3321 0.3321 0.9155 0.9155 1.1750 1.1750 4.4256 4.4256 4.4896 4.4896 6.5054 6.5054 6.5308 6.5308 k = 0.5000 0.3154 0.4415 ( 10554 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2540 -23.2540 -23.2540 -23.2540 -23.0823 -23.0823 -23.0821 -23.0821 -23.0649 -23.0649 -23.0647 -23.0647 -9.6992 -9.6992 -9.6989 -9.6989 -1.0187 -1.0187 -0.8353 -0.8353 -0.1031 -0.1031 0.3587 0.3587 0.9014 0.9014 1.1734 1.1734 4.4075 4.4075 4.4716 4.4716 6.5511 6.5511 6.5779 6.5779 k = 0.5000 0.3154 0.4194 ( 10546 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2540 -23.2540 -23.2540 -23.2540 -23.0823 -23.0823 -23.0820 -23.0820 -23.0649 -23.0649 -23.0647 -23.0647 -9.7012 -9.7012 -9.7009 -9.7009 -1.0045 -1.0045 -0.8195 -0.8195 -0.0914 -0.0914 0.3837 0.3837 0.8873 0.8873 1.1711 1.1711 4.3856 4.3856 4.4493 4.4493 6.6023 6.6023 6.6303 6.6303 k = 0.5000 0.3154 0.3974 ( 10556 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2540 -23.2540 -23.2540 -23.2540 -23.0823 -23.0823 -23.0821 -23.0821 -23.0649 -23.0649 -23.0647 -23.0647 -9.7032 -9.7032 -9.7029 -9.7029 -0.9889 -0.9889 -0.8026 -0.8026 -0.0804 -0.0804 0.4065 0.4065 0.8737 0.8737 1.1681 1.1681 4.3607 4.3607 4.4234 4.4234 6.6567 6.6567 6.6858 6.6858 k = 0.5000 0.3154 0.3753 ( 10556 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2540 -23.2540 -23.2540 -23.2540 -23.0823 -23.0823 -23.0821 -23.0821 -23.0649 -23.0649 -23.0647 -23.0647 -9.7052 -9.7052 -9.7048 -9.7048 -0.9720 -0.9720 -0.7848 -0.7848 -0.0700 -0.0700 0.4265 0.4265 0.8610 0.8610 1.1645 1.1645 4.3336 4.3336 4.3949 4.3949 6.7114 6.7114 6.7416 6.7416 k = 0.5000 0.3154 0.3532 ( 10560 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2540 -23.2540 -23.2540 -23.2540 -23.0823 -23.0823 -23.0821 -23.0821 -23.0649 -23.0649 -23.0647 -23.0647 -9.7071 -9.7071 -9.7068 -9.7068 -0.9538 -0.9538 -0.7663 -0.7663 -0.0603 -0.0603 0.4431 0.4431 0.8499 0.8499 1.1603 1.1603 4.3048 4.3048 4.3644 4.3644 6.7629 6.7629 6.7941 6.7941 k = 0.5000 0.3154 0.3311 ( 10552 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2540 -23.2540 -23.2540 -23.2540 -23.0822 -23.0822 -23.0820 -23.0820 -23.0649 -23.0649 -23.0647 -23.0647 -9.7090 -9.7090 -9.7087 -9.7087 -0.9345 -0.9345 -0.7472 -0.7472 -0.0512 -0.0512 0.4554 0.4554 0.8412 0.8412 1.1554 1.1554 4.2752 4.2752 4.3326 4.3326 6.8076 6.8076 6.8397 6.8397 k = 0.5000 0.3154 0.3091 ( 10544 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2540 -23.2540 -23.2540 -23.2540 -23.0822 -23.0822 -23.0820 -23.0820 -23.0649 -23.0649 -23.0647 -23.0647 -9.7108 -9.7108 -9.7105 -9.7105 -0.9140 -0.9140 -0.7277 -0.7277 -0.0427 -0.0427 0.4627 0.4627 0.8356 0.8356 1.1498 1.1498 4.2453 4.2453 4.3002 4.3002 6.8430 6.8430 6.8754 6.8754 k = 0.5000 0.3154 0.2870 ( 10544 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2540 -23.2540 -23.2540 -23.2540 -23.0822 -23.0822 -23.0820 -23.0820 -23.0649 -23.0649 -23.0647 -23.0647 -9.7125 -9.7125 -9.7122 -9.7122 -0.8927 -0.8927 -0.7081 -0.7081 -0.0346 -0.0346 0.4643 0.4643 0.8337 0.8337 1.1436 1.1436 4.2157 4.2157 4.2679 4.2679 6.8680 6.8680 6.9005 6.9005 k = 0.5000 0.3154 0.2649 ( 10540 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2540 -23.2540 -23.2539 -23.2539 -23.0822 -23.0822 -23.0820 -23.0820 -23.0648 -23.0648 -23.0647 -23.0647 -9.7142 -9.7142 -9.7139 -9.7139 -0.8705 -0.8705 -0.6888 -0.6888 -0.0268 -0.0268 0.4600 0.4600 0.8357 0.8357 1.1367 1.1367 4.1869 4.1869 4.2360 4.2360 6.8839 6.8839 6.9162 6.9162 k = 0.5000 0.3154 0.2428 ( 10518 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2539 -23.2539 -23.2539 -23.2539 -23.0822 -23.0822 -23.0820 -23.0820 -23.0648 -23.0648 -23.0646 -23.0646 -9.7158 -9.7158 -9.7155 -9.7155 -0.8477 -0.8477 -0.6701 -0.6701 -0.0189 -0.0189 0.4500 0.4500 0.8416 0.8416 1.1292 1.1292 4.1593 4.1593 4.2052 4.2052 6.8928 6.8928 6.9248 6.9248 k = 0.5000 0.3154 0.2208 ( 10524 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2539 -23.2539 -23.2539 -23.2539 -23.0822 -23.0822 -23.0820 -23.0820 -23.0648 -23.0648 -23.0647 -23.0647 -9.7172 -9.7172 -9.7170 -9.7170 -0.8244 -0.8244 -0.6524 -0.6524 -0.0107 -0.0107 0.4348 0.4348 0.8509 0.8509 1.1211 1.1211 4.1333 4.1333 4.1758 4.1758 6.8970 6.8970 6.9284 6.9284 k = 0.5000 0.3154 0.1987 ( 10532 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2539 -23.2539 -23.2539 -23.2539 -23.0822 -23.0822 -23.0820 -23.0820 -23.0648 -23.0648 -23.0647 -23.0647 -9.7186 -9.7186 -9.7184 -9.7184 -0.8008 -0.8008 -0.6362 -0.6362 -0.0018 -0.0018 0.4152 0.4152 0.8629 0.8629 1.1123 1.1123 4.1092 4.1092 4.1480 4.1480 6.8984 6.8984 6.9288 6.9288 k = 0.5000 0.3154 0.1766 ( 10530 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2539 -23.2539 -23.2539 -23.2539 -23.0822 -23.0822 -23.0820 -23.0820 -23.0648 -23.0648 -23.0647 -23.0647 -9.7198 -9.7198 -9.7196 -9.7196 -0.7772 -0.7772 -0.6220 -0.6220 0.0082 0.0082 0.3920 0.3920 0.8768 0.8768 1.1030 1.1030 4.0873 4.0873 4.1223 4.1223 6.8983 6.8983 6.9273 6.9273 k = 0.5000 0.3154 0.1545 ( 10526 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2539 -23.2539 -23.2539 -23.2539 -23.0821 -23.0821 -23.0820 -23.0820 -23.0648 -23.0648 -23.0647 -23.0647 -9.7209 -9.7209 -9.7208 -9.7208 -0.7537 -0.7537 -0.6102 -0.6102 0.0196 0.0196 0.3661 0.3661 0.8921 0.8921 1.0929 1.0929 4.0679 4.0679 4.0989 4.0989 6.8976 6.8976 6.9246 6.9246 k = 0.5000 0.3154 0.1325 ( 10532 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2539 -23.2539 -23.2539 -23.2539 -23.0821 -23.0821 -23.0820 -23.0820 -23.0648 -23.0648 -23.0647 -23.0647 -9.7219 -9.7219 -9.7218 -9.7218 -0.7306 -0.7306 -0.6012 -0.6012 0.0330 0.0330 0.3382 0.3382 0.9082 0.9082 1.0823 1.0823 4.0510 4.0510 4.0778 4.0778 6.8968 6.8968 6.9213 6.9213 k = 0.5000 0.3154 0.1104 ( 10532 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2539 -23.2539 -23.2539 -23.2539 -23.0821 -23.0821 -23.0820 -23.0820 -23.0648 -23.0648 -23.0647 -23.0647 -9.7227 -9.7227 -9.7226 -9.7226 -0.7082 -0.7082 -0.5954 -0.5954 0.0484 0.0484 0.3090 0.3090 0.9248 0.9248 1.0710 1.0710 4.0368 4.0368 4.0594 4.0594 6.8963 6.8963 6.9178 6.9178 k = 0.5000 0.3154 0.0883 ( 10544 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2539 -23.2539 -23.2539 -23.2539 -23.0821 -23.0821 -23.0821 -23.0821 -23.0648 -23.0648 -23.0647 -23.0647 -9.7234 -9.7234 -9.7233 -9.7233 -0.6868 -0.6868 -0.5931 -0.5931 0.0663 0.0663 0.2789 0.2789 0.9414 0.9414 1.0590 1.0590 4.0256 4.0256 4.0438 4.0438 6.8962 6.8962 6.9142 6.9142 k = 0.5000 0.3154 0.0662 ( 10538 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2539 -23.2539 -23.2539 -23.2539 -23.0821 -23.0821 -23.0821 -23.0821 -23.0647 -23.0647 -23.0647 -23.0647 -9.7240 -9.7240 -9.7239 -9.7239 -0.6668 -0.6668 -0.5943 -0.5943 0.0865 0.0865 0.2485 0.2485 0.9578 0.9578 1.0464 1.0464 4.0172 4.0172 4.0310 4.0310 6.8968 6.8968 6.9107 6.9107 k = 0.5000 0.3154 0.0442 ( 10536 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2539 -23.2539 -23.2539 -23.2539 -23.0821 -23.0821 -23.0821 -23.0821 -23.0647 -23.0647 -23.0647 -23.0647 -9.7244 -9.7244 -9.7243 -9.7243 -0.6484 -0.6484 -0.5990 -0.5990 0.1092 0.1092 0.2184 0.2184 0.9739 0.9739 1.0332 1.0332 4.0119 4.0119 4.0211 4.0211 6.8979 6.8979 6.9074 6.9074 k = 0.5000 0.3154 0.0221 ( 10516 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2539 -23.2539 -23.2539 -23.2539 -23.0821 -23.0821 -23.0821 -23.0821 -23.0647 -23.0647 -23.0647 -23.0647 -9.7246 -9.7246 -9.7246 -9.7246 -0.6321 -0.6321 -0.6071 -0.6071 0.1340 0.1340 0.1890 0.1890 0.9896 0.9896 1.0193 1.0193 4.0096 4.0096 4.0142 4.0142 6.8996 6.8996 6.9044 6.9044 k = 0.5000 0.3154-0.0000 ( 10498 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2539 -23.2539 -23.2539 -23.2539 -23.0821 -23.0821 -23.0821 -23.0821 -23.0646 -23.0646 -23.0646 -23.0646 -9.7246 -9.7246 -9.7246 -9.7246 -0.6182 -0.6182 -0.6182 -0.6182 0.1607 0.1607 0.1607 0.1607 1.0047 1.0047 1.0047 1.0047 4.0104 4.0104 4.0104 4.0104 6.9017 6.9017 6.9017 6.9017 k = 0.0000 0.0000 0.9371 ( 10574 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0822 -23.0822 -23.0822 -23.0822 -23.0649 -23.0649 -23.0649 -23.0649 -9.6706 -9.6706 -9.6706 -9.6706 -1.0055 -1.0055 -1.0055 -1.0055 -0.2276 -0.2276 -0.2276 -0.2276 1.1069 1.1069 1.1069 1.1069 4.1901 4.1901 4.1901 4.1901 6.8208 6.8208 6.8208 6.8208 k = 0.0179 0.0113 0.9371 ( 10564 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0822 -23.0822 -23.0822 -23.0822 -23.0649 -23.0649 -23.0649 -23.0649 -9.6706 -9.6706 -9.6706 -9.6706 -1.0172 -1.0172 -0.9936 -0.9936 -0.2493 -0.2493 -0.2051 -0.2051 1.0961 1.0961 1.1161 1.1161 4.1856 4.1856 4.1967 4.1967 6.8150 6.8150 6.8251 6.8251 k = 0.0357 0.0225 0.9371 ( 10568 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0823 -23.0823 -23.0822 -23.0822 -23.0649 -23.0649 -23.0649 -23.0649 -9.6707 -9.6707 -9.6706 -9.6706 -1.0287 -1.0287 -0.9816 -0.9816 -0.2700 -0.2700 -0.1820 -0.1820 1.0837 1.0837 1.1237 1.1237 4.1830 4.1830 4.2051 4.2051 6.8077 6.8077 6.8280 6.8280 k = 0.0536 0.0338 0.9371 ( 10566 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0823 -23.0823 -23.0822 -23.0822 -23.0650 -23.0650 -23.0649 -23.0649 -9.6707 -9.6707 -9.6706 -9.6706 -1.0397 -1.0397 -0.9698 -0.9698 -0.2896 -0.2896 -0.1586 -0.1586 1.0700 1.0700 1.1297 1.1297 4.1824 4.1824 4.2153 4.2153 6.7991 6.7991 6.8294 6.8294 k = 0.0714 0.0451 0.9371 ( 10570 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0823 -23.0823 -23.0822 -23.0822 -23.0650 -23.0650 -23.0648 -23.0648 -9.6707 -9.6707 -9.6706 -9.6706 -1.0501 -1.0501 -0.9582 -0.9582 -0.3079 -0.3079 -0.1352 -0.1352 1.0552 1.0552 1.1342 1.1342 4.1835 4.1835 4.2268 4.2268 6.7893 6.7893 6.8295 6.8295 k = 0.0893 0.0563 0.9371 ( 10566 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0823 -23.0823 -23.0821 -23.0821 -23.0650 -23.0650 -23.0648 -23.0648 -9.6707 -9.6707 -9.6706 -9.6706 -1.0599 -1.0599 -0.9471 -0.9471 -0.3248 -0.3248 -0.1120 -0.1120 1.0396 1.0396 1.1374 1.1374 4.1860 4.1860 4.2395 4.2395 6.7787 6.7787 6.8285 6.8285 k = 0.1071 0.0676 0.9371 ( 10572 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0823 -23.0823 -23.0821 -23.0821 -23.0650 -23.0650 -23.0648 -23.0648 -9.6707 -9.6707 -9.6706 -9.6706 -1.0689 -1.0689 -0.9366 -0.9366 -0.3402 -0.3402 -0.0895 -0.0895 1.0235 1.0235 1.1394 1.1394 4.1897 4.1897 4.2529 4.2529 6.7675 6.7675 6.8266 6.8266 k = 0.1250 0.0789 0.9371 ( 10578 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0824 -23.0824 -23.0821 -23.0821 -23.0650 -23.0650 -23.0648 -23.0648 -9.6707 -9.6707 -9.6706 -9.6706 -1.0770 -1.0770 -0.9269 -0.9269 -0.3540 -0.3540 -0.0680 -0.0680 1.0075 1.0075 1.1405 1.1405 4.1943 4.1943 4.2663 4.2663 6.7561 6.7561 6.8240 6.8240 k = 0.1429 0.0901 0.9371 ( 10580 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0824 -23.0824 -23.0821 -23.0821 -23.0651 -23.0651 -23.0648 -23.0648 -9.6707 -9.6707 -9.6705 -9.6705 -1.0843 -1.0843 -0.9180 -0.9180 -0.3661 -0.3661 -0.0480 -0.0480 0.9920 0.9920 1.1408 1.1408 4.1992 4.1992 4.2795 4.2795 6.7449 6.7449 6.8210 6.8210 k = 0.1607 0.1014 0.9371 ( 10590 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0824 -23.0824 -23.0821 -23.0821 -23.0651 -23.0651 -23.0648 -23.0648 -9.6707 -9.6707 -9.6705 -9.6705 -1.0905 -1.0905 -0.9103 -0.9103 -0.3765 -0.3765 -0.0299 -0.0299 0.9776 0.9776 1.1406 1.1406 4.2042 4.2042 4.2918 4.2918 6.7345 6.7345 6.8179 6.8179 k = 0.1786 0.1127 0.9371 ( 10594 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0824 -23.0824 -23.0821 -23.0821 -23.0651 -23.0651 -23.0648 -23.0648 -9.6707 -9.6707 -9.6705 -9.6705 -1.0956 -1.0956 -0.9038 -0.9038 -0.3851 -0.3851 -0.0142 -0.0142 0.9648 0.9648 1.1402 1.1402 4.2089 4.2089 4.3026 4.3026 6.7251 6.7251 6.8149 6.8149 k = 0.1964 0.1239 0.9371 ( 10608 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2542 -23.2542 -23.2541 -23.2541 -23.0825 -23.0825 -23.0821 -23.0821 -23.0651 -23.0651 -23.0648 -23.0648 -9.6707 -9.6707 -9.6705 -9.6705 -1.0997 -1.0997 -0.8985 -0.8985 -0.3918 -0.3918 -0.0014 -0.0014 0.9542 0.9542 1.1396 1.1396 4.2129 4.2129 4.3116 4.3116 6.7173 6.7173 6.8122 6.8122 k = 0.2143 0.1352 0.9371 ( 10600 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2542 -23.2542 -23.2541 -23.2541 -23.0824 -23.0824 -23.0821 -23.0821 -23.0651 -23.0651 -23.0648 -23.0648 -9.6707 -9.6707 -9.6705 -9.6705 -1.1026 -1.1026 -0.8947 -0.8947 -0.3966 -0.3966 0.0081 0.0081 0.9462 0.9462 1.1391 1.1391 4.2160 4.2160 4.3184 4.3184 6.7115 6.7115 6.8102 6.8102 k = 0.2321 0.1465 0.9371 ( 10592 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0824 -23.0824 -23.0821 -23.0821 -23.0651 -23.0651 -23.0648 -23.0648 -9.6707 -9.6707 -9.6705 -9.6705 -1.1044 -1.1044 -0.8924 -0.8924 -0.3995 -0.3995 0.0139 0.0139 0.9412 0.9412 1.1387 1.1387 4.2180 4.2180 4.3226 4.3226 6.7078 6.7078 6.8089 6.8089 k = 0.2500 0.1577 0.9371 ( 10596 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0824 -23.0824 -23.0821 -23.0821 -23.0651 -23.0651 -23.0648 -23.0648 -9.6707 -9.6707 -9.6705 -9.6705 -1.1050 -1.1050 -0.8917 -0.8917 -0.4005 -0.4005 0.0159 0.0159 0.9396 0.9396 1.1386 1.1386 4.2187 4.2187 4.3240 4.3240 6.7066 6.7066 6.8084 6.8084 Writing output data file NaI.save init_run : 0.54s CPU 0.74s WALL ( 1 calls) electrons : 152.38s CPU 153.96s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.04s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 152.38s CPU 153.96s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.05s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.09s WALL ( 282 calls) cegterg : 136.03s CPU 137.11s WALL ( 295 calls) Called by sum_band: Called by *egterg: h_psi : 102.23s CPU 103.15s WALL ( 4979 calls) s_psi : 2.64s CPU 2.73s WALL ( 4979 calls) g_psi : 0.31s CPU 0.26s WALL ( 4402 calls) cdiaghg : 27.06s CPU 27.63s WALL ( 4684 calls) cegterg:over : 5.57s CPU 5.45s WALL ( 4402 calls) cegterg:upda : 7.21s CPU 7.19s WALL ( 4402 calls) cegterg:last : 2.15s CPU 2.14s WALL ( 688 calls) cdiaghg:chol : 1.52s CPU 1.66s WALL ( 4684 calls) cdiaghg:inve : 0.91s CPU 0.96s WALL ( 4684 calls) cdiaghg:para : 1.66s CPU 1.59s WALL ( 9368 calls) Called by h_psi: h_psi:vloc : 96.22s CPU 97.06s WALL ( 4979 calls) h_psi:vnl : 5.78s CPU 5.80s WALL ( 4979 calls) add_vuspsi : 2.64s CPU 2.66s WALL ( 4979 calls) General routines calbec : 3.10s CPU 3.12s WALL ( 4979 calls) fft : 0.01s CPU 0.02s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 89.43s CPU 90.17s WALL ( 364456 calls) interpolate : 0.00s CPU 0.01s WALL ( 4 calls) davcio : 0.25s CPU 0.38s WALL ( 564 calls) Parallel routines fft_scatter : 28.03s CPU 28.67s WALL ( 364479 calls) PWSCF : 2m52.36s CPU 3m 7.80s WALL This run was terminated on: 11:23: 5 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=