Program PWSCF v.5.1.1 starts on 23Jul2015 at 12:26:10 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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: ./CI4.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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 125 62 17 4130 1456 219 Max 126 63 18 4134 1476 222 Sum 4019 2015 573 132215 47057 7079 bravais-lattice index = 14 lattice parameter (alat) = 12.4459 a.u. unit-cell volume = 1324.6895 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.445891 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.526526 celldm(5)= -0.526526 celldm(6)= 0.053052 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.053052 0.998592 0.000000 ) a(3) = ( -0.526526 -0.499296 0.688095 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.053127 0.726644 ) b(2) = ( 0.000000 1.001410 0.726644 ) b(3) = ( 0.000000 0.000000 1.453289 ) PseudoPot. # 1 for I read from file: /home/autes/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 PseudoPot. # 2 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential I 7.00 126.90450 I( 1.00) C 4.00 12.01070 C( 1.00) 2 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 264 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037879 k( 2) = ( 0.0000000 0.0000000 0.0207613), wk = 0.0037879 k( 3) = ( 0.0000000 0.0000000 0.0415225), wk = 0.0037879 k( 4) = ( 0.0000000 0.0000000 0.0622838), wk = 0.0037879 k( 5) = ( 0.0000000 0.0000000 0.0830451), wk = 0.0037879 k( 6) = ( 0.0000000 0.0000000 0.1038063), wk = 0.0037879 k( 7) = ( 0.0000000 0.0000000 0.1245676), wk = 0.0037879 k( 8) = ( 0.0000000 0.0000000 0.1453289), wk = 0.0037879 k( 9) = ( 0.0000000 0.0000000 0.1660901), wk = 0.0037879 k( 10) = ( 0.0000000 0.0000000 0.1868514), wk = 0.0037879 k( 11) = ( 0.0000000 0.0000000 0.2076127), wk = 0.0037879 k( 12) = ( 0.0000000 0.0000000 0.2283739), wk = 0.0037879 k( 13) = ( 0.0000000 0.0000000 0.2491352), wk = 0.0037879 k( 14) = ( 0.0000000 0.0000000 0.2698965), wk = 0.0037879 k( 15) = ( 0.0000000 0.0000000 0.2906577), wk = 0.0037879 k( 16) = ( 0.0000000 0.0000000 0.3114190), wk = 0.0037879 k( 17) = ( 0.0000000 0.0000000 0.3321803), wk = 0.0037879 k( 18) = ( 0.0000000 0.0000000 0.3529415), wk = 0.0037879 k( 19) = ( 0.0000000 0.0000000 0.3737028), wk = 0.0037879 k( 20) = ( 0.0000000 0.0000000 0.3944641), wk = 0.0037879 k( 21) = ( 0.0000000 0.0000000 0.4152253), wk = 0.0037879 k( 22) = ( 0.0000000 0.0000000 0.4359866), wk = 0.0037879 k( 23) = ( 0.0000000 0.0000000 0.4567479), wk = 0.0037879 k( 24) = ( 0.0000000 0.0000000 0.4775091), wk = 0.0037879 k( 25) = ( 0.0000000 0.0000000 0.4982704), wk = 0.0037879 k( 26) = ( 0.0000000 0.0000000 0.5190317), wk = 0.0037879 k( 27) = ( 0.0000000 0.0000000 0.5397929), wk = 0.0037879 k( 28) = ( 0.0000000 0.0000000 0.5605542), wk = 0.0037879 k( 29) = ( 0.0000000 0.0000000 0.5813155), wk = 0.0037879 k( 30) = ( 0.0000000 0.0000000 0.6020767), wk = 0.0037879 k( 31) = ( 0.0000000 0.0000000 0.6228380), wk = 0.0037879 k( 32) = ( 0.0000000 0.0000000 0.6435993), wk = 0.0037879 k( 33) = ( 0.0000000 0.0000000 0.6643605), wk = 0.0037879 k( 34) = ( 0.0000000 0.0000000 0.6851218), wk = 0.0037879 k( 35) = ( 0.0000000 0.0000000 0.7058831), wk = 0.0037879 k( 36) = ( 0.0000000 0.0000000 0.7266443), wk = 0.0037879 k( 37) = ( 0.0000000 0.0000000 0.7266443), wk = 0.0037879 k( 38) = ( -0.0140506 0.0148169 0.7266443), wk = 0.0037879 k( 39) = ( -0.0281013 0.0296339 0.7266443), wk = 0.0037879 k( 40) = ( -0.0421520 0.0444508 0.7266443), wk = 0.0037879 k( 41) = ( -0.0562026 0.0592677 0.7266443), wk = 0.0037879 k( 42) = ( -0.0702533 0.0740847 0.7266443), wk = 0.0037879 k( 43) = ( -0.0843039 0.0889016 0.7266443), wk = 0.0037879 k( 44) = ( -0.0983546 0.1037185 0.7266443), wk = 0.0037879 k( 45) = ( -0.1124052 0.1185355 0.7266443), wk = 0.0037879 k( 46) = ( -0.1264559 0.1333524 0.7266443), wk = 0.0037879 k( 47) = ( -0.1405065 0.1481693 0.7266443), wk = 0.0037879 k( 48) = ( -0.1545572 0.1629862 0.7266443), wk = 0.0037879 k( 49) = ( -0.1686078 0.1778032 0.7266443), wk = 0.0037879 k( 50) = ( -0.1826585 0.1926201 0.7266443), wk = 0.0037879 k( 51) = ( -0.1967091 0.2074370 0.7266443), wk = 0.0037879 k( 52) = ( -0.2107598 0.2222540 0.7266443), wk = 0.0037879 k( 53) = ( -0.2248104 0.2370709 0.7266443), wk = 0.0037879 k( 54) = ( -0.2248104 0.2370709 0.7266443), wk = 0.0037879 k( 55) = ( -0.2346387 0.2474351 0.7123611), wk = 0.0037879 k( 56) = ( -0.2444669 0.2577993 0.6980779), wk = 0.0037879 k( 57) = ( -0.2542950 0.2681635 0.6837947), wk = 0.0037879 k( 58) = ( -0.2641232 0.2785277 0.6695115), wk = 0.0037879 k( 59) = ( -0.2739514 0.2888919 0.6552283), wk = 0.0037879 k( 60) = ( -0.2837796 0.2992561 0.6409451), wk = 0.0037879 k( 61) = ( -0.2936078 0.3096203 0.6266619), wk = 0.0037879 k( 62) = ( -0.3034360 0.3199845 0.6123787), wk = 0.0037879 k( 63) = ( -0.3132642 0.3303487 0.5980955), wk = 0.0037879 k( 64) = ( -0.3230924 0.3407129 0.5838122), wk = 0.0037879 k( 65) = ( -0.3329206 0.3510771 0.5695290), wk = 0.0037879 k( 66) = ( -0.3427488 0.3614413 0.5552458), wk = 0.0037879 k( 67) = ( -0.3525770 0.3718055 0.5409626), wk = 0.0037879 k( 68) = ( -0.3624052 0.3821697 0.5266794), wk = 0.0037879 k( 69) = ( -0.3624052 0.3821697 0.5266794), wk = 0.0037879 k( 70) = ( -0.3523384 0.3715538 0.5120494), wk = 0.0037879 k( 71) = ( -0.3422716 0.3609380 0.4974194), wk = 0.0037879 k( 72) = ( -0.3322048 0.3503222 0.4827895), wk = 0.0037879 k( 73) = ( -0.3221380 0.3397064 0.4681595), wk = 0.0037879 k( 74) = ( -0.3120712 0.3290905 0.4535295), wk = 0.0037879 k( 75) = ( -0.3020043 0.3184747 0.4388995), wk = 0.0037879 k( 76) = ( -0.2919375 0.3078589 0.4242695), wk = 0.0037879 k( 77) = ( -0.2818707 0.2972431 0.4096395), wk = 0.0037879 k( 78) = ( -0.2718039 0.2866272 0.3950096), wk = 0.0037879 k( 79) = ( -0.2617371 0.2760114 0.3803796), wk = 0.0037879 k( 80) = ( -0.2516703 0.2653956 0.3657496), wk = 0.0037879 k( 81) = ( -0.2416035 0.2547798 0.3511196), wk = 0.0037879 k( 82) = ( -0.2315367 0.2441639 0.3364896), wk = 0.0037879 k( 83) = ( -0.2214699 0.2335481 0.3218596), wk = 0.0037879 k( 84) = ( -0.2114031 0.2229323 0.3072297), wk = 0.0037879 k( 85) = ( -0.2013362 0.2123165 0.2925997), wk = 0.0037879 k( 86) = ( -0.1912694 0.2017006 0.2779697), wk = 0.0037879 k( 87) = ( -0.1812026 0.1910848 0.2633397), wk = 0.0037879 k( 88) = ( -0.1711358 0.1804690 0.2487097), wk = 0.0037879 k( 89) = ( -0.1610690 0.1698532 0.2340797), wk = 0.0037879 k( 90) = ( -0.1510022 0.1592374 0.2194498), wk = 0.0037879 k( 91) = ( -0.1409354 0.1486215 0.2048198), wk = 0.0037879 k( 92) = ( -0.1308686 0.1380057 0.1901898), wk = 0.0037879 k( 93) = ( -0.1208017 0.1273899 0.1755598), wk = 0.0037879 k( 94) = ( -0.1107349 0.1167741 0.1609298), wk = 0.0037879 k( 95) = ( -0.1006681 0.1061582 0.1462998), wk = 0.0037879 k( 96) = ( -0.0906013 0.0955424 0.1316699), wk = 0.0037879 k( 97) = ( -0.0805345 0.0849266 0.1170399), wk = 0.0037879 k( 98) = ( -0.0704677 0.0743108 0.1024099), wk = 0.0037879 k( 99) = ( -0.0604009 0.0636949 0.0877799), wk = 0.0037879 k( 100) = ( -0.0503341 0.0530791 0.0731499), wk = 0.0037879 k( 101) = ( -0.0402672 0.0424633 0.0585199), wk = 0.0037879 k( 102) = ( -0.0302004 0.0318475 0.0438900), wk = 0.0037879 k( 103) = ( -0.0201336 0.0212316 0.0292600), wk = 0.0037879 k( 104) = ( -0.0100668 0.0106158 0.0146300), wk = 0.0037879 k( 105) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037879 k( 106) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037879 k( 107) = ( 0.0151515 0.0143679 -0.0000000), wk = 0.0037879 k( 108) = ( 0.0303030 0.0287359 0.0000000), wk = 0.0037879 k( 109) = ( 0.0454546 0.0431038 0.0000000), wk = 0.0037879 k( 110) = ( 0.0606061 0.0574717 0.0000000), wk = 0.0037879 k( 111) = ( 0.0757576 0.0718397 0.0000000), wk = 0.0037879 k( 112) = ( 0.0909091 0.0862076 -0.0000000), wk = 0.0037879 k( 113) = ( 0.1060606 0.1005755 -0.0000000), wk = 0.0037879 k( 114) = ( 0.1212121 0.1149435 0.0000000), wk = 0.0037879 k( 115) = ( 0.1363636 0.1293114 0.0000000), wk = 0.0037879 k( 116) = ( 0.1515151 0.1436793 -0.0000000), wk = 0.0037879 k( 117) = ( 0.1666667 0.1580473 -0.0000000), wk = 0.0037879 k( 118) = ( 0.1818182 0.1724152 -0.0000000), wk = 0.0037879 k( 119) = ( 0.1969697 0.1867831 0.0000000), wk = 0.0037879 k( 120) = ( 0.2121212 0.2011511 0.0000000), wk = 0.0037879 k( 121) = ( 0.2272727 0.2155190 -0.0000000), wk = 0.0037879 k( 122) = ( 0.2424242 0.2298869 0.0000000), wk = 0.0037879 k( 123) = ( 0.2575758 0.2442549 0.0000000), wk = 0.0037879 k( 124) = ( 0.2727273 0.2586228 0.0000000), wk = 0.0037879 k( 125) = ( 0.2878788 0.2729907 -0.0000000), wk = 0.0037879 k( 126) = ( 0.3030303 0.2873587 -0.0000000), wk = 0.0037879 k( 127) = ( 0.3181818 0.3017266 -0.0000000), wk = 0.0037879 k( 128) = ( 0.3333333 0.3160945 -0.0000000), wk = 0.0037879 k( 129) = ( 0.3484849 0.3304625 -0.0000000), wk = 0.0037879 k( 130) = ( 0.3636364 0.3448304 -0.0000000), wk = 0.0037879 k( 131) = ( 0.3787879 0.3591983 0.0000000), wk = 0.0037879 k( 132) = ( 0.3939394 0.3735663 0.0000000), wk = 0.0037879 k( 133) = ( 0.4090909 0.3879342 0.0000000), wk = 0.0037879 k( 134) = ( 0.4242424 0.4023021 0.0000000), wk = 0.0037879 k( 135) = ( 0.4393939 0.4166701 0.0000000), wk = 0.0037879 k( 136) = ( 0.4545455 0.4310380 -0.0000000), wk = 0.0037879 k( 137) = ( 0.4696970 0.4454059 -0.0000000), wk = 0.0037879 k( 138) = ( 0.4848485 0.4597739 0.0000000), wk = 0.0037879 k( 139) = ( 0.5000000 0.4741418 0.0000000), wk = 0.0037879 k( 140) = ( 0.5000000 0.4741418 0.0000000), wk = 0.0037879 k( 141) = ( 0.4901718 0.4845060 0.0142832), wk = 0.0037879 k( 142) = ( 0.4803436 0.4948702 0.0285664), wk = 0.0037879 k( 143) = ( 0.4705154 0.5052344 0.0428496), wk = 0.0037879 k( 144) = ( 0.4606872 0.5155986 0.0571328), wk = 0.0037879 k( 145) = ( 0.4508590 0.5259628 0.0714160), wk = 0.0037879 k( 146) = ( 0.4410308 0.5363270 0.0856993), wk = 0.0037879 k( 147) = ( 0.4312026 0.5466912 0.0999825), wk = 0.0037879 k( 148) = ( 0.4213744 0.5570554 0.1142657), wk = 0.0037879 k( 149) = ( 0.4115462 0.5674196 0.1285489), wk = 0.0037879 k( 150) = ( 0.4017180 0.5777838 0.1428321), wk = 0.0037879 k( 151) = ( 0.3918898 0.5881480 0.1571153), wk = 0.0037879 k( 152) = ( 0.3820616 0.5985122 0.1713985), wk = 0.0037879 k( 153) = ( 0.3722334 0.6088764 0.1856817), wk = 0.0037879 k( 154) = ( 0.3624052 0.6192406 0.1999649), wk = 0.0037879 k( 155) = ( 0.3624052 0.6192406 0.1999649), wk = 0.0037879 k( 156) = ( 0.3442850 0.6133138 0.2081328), wk = 0.0037879 k( 157) = ( 0.3261647 0.6073870 0.2163007), wk = 0.0037879 k( 158) = ( 0.3080444 0.6014602 0.2244685), wk = 0.0037879 k( 159) = ( 0.2899242 0.5955335 0.2326364), wk = 0.0037879 k( 160) = ( 0.2718039 0.5896067 0.2408042), wk = 0.0037879 k( 161) = ( 0.2536837 0.5836799 0.2489721), wk = 0.0037879 k( 162) = ( 0.2355634 0.5777532 0.2571400), wk = 0.0037879 k( 163) = ( 0.2174431 0.5718264 0.2653078), wk = 0.0037879 k( 164) = ( 0.1993229 0.5658996 0.2734757), wk = 0.0037879 k( 165) = ( 0.1812026 0.5599728 0.2816436), wk = 0.0037879 k( 166) = ( 0.1630823 0.5540461 0.2898114), wk = 0.0037879 k( 167) = ( 0.1449621 0.5481193 0.2979793), wk = 0.0037879 k( 168) = ( 0.1268418 0.5421925 0.3061471), wk = 0.0037879 k( 169) = ( 0.1087216 0.5362657 0.3143150), wk = 0.0037879 k( 170) = ( 0.0906013 0.5303390 0.3224829), wk = 0.0037879 k( 171) = ( 0.0724811 0.5244122 0.3306507), wk = 0.0037879 k( 172) = ( 0.0543608 0.5184854 0.3388186), wk = 0.0037879 k( 173) = ( 0.0362405 0.5125587 0.3469864), wk = 0.0037879 k( 174) = ( 0.0181203 0.5066319 0.3551543), wk = 0.0037879 k( 175) = ( 0.0000000 0.5007051 0.3633222), wk = 0.0037879 k( 176) = ( 0.0000000 0.5007051 0.3633222), wk = 0.0037879 k( 177) = ( 0.0100000 0.4901597 0.3778551), wk = 0.0037879 k( 178) = ( 0.0200000 0.4796144 0.3923879), wk = 0.0037879 k( 179) = ( 0.0300000 0.4690690 0.4069208), wk = 0.0037879 k( 180) = ( 0.0400000 0.4585236 0.4214537), wk = 0.0037879 k( 181) = ( 0.0500000 0.4479783 0.4359866), wk = 0.0037879 k( 182) = ( 0.0600000 0.4374329 0.4505195), wk = 0.0037879 k( 183) = ( 0.0700000 0.4268875 0.4650524), wk = 0.0037879 k( 184) = ( 0.0800000 0.4163422 0.4795853), wk = 0.0037879 k( 185) = ( 0.0900000 0.4057968 0.4941181), wk = 0.0037879 k( 186) = ( 0.1000000 0.3952514 0.5086510), wk = 0.0037879 k( 187) = ( 0.1100000 0.3847061 0.5231839), wk = 0.0037879 k( 188) = ( 0.1200000 0.3741607 0.5377168), wk = 0.0037879 k( 189) = ( 0.1300000 0.3636153 0.5522497), wk = 0.0037879 k( 190) = ( 0.1400000 0.3530700 0.5667826), wk = 0.0037879 k( 191) = ( 0.1500000 0.3425246 0.5813155), wk = 0.0037879 k( 192) = ( 0.1600000 0.3319792 0.5958484), wk = 0.0037879 k( 193) = ( 0.1700000 0.3214338 0.6103812), wk = 0.0037879 k( 194) = ( 0.1800000 0.3108885 0.6249141), wk = 0.0037879 k( 195) = ( 0.1900000 0.3003431 0.6394470), wk = 0.0037879 k( 196) = ( 0.2000000 0.2897977 0.6539799), wk = 0.0037879 k( 197) = ( 0.2100000 0.2792524 0.6685128), wk = 0.0037879 k( 198) = ( 0.2200000 0.2687070 0.6830457), wk = 0.0037879 k( 199) = ( 0.2300000 0.2581616 0.6975786), wk = 0.0037879 k( 200) = ( 0.2400000 0.2476163 0.7121114), wk = 0.0037879 k( 201) = ( 0.2500000 0.2370709 0.7266443), wk = 0.0037879 k( 202) = ( 0.2500000 0.2370709 0.7266443), wk = 0.0037879 k( 203) = ( 0.2608696 0.2473783 0.7124394), wk = 0.0037879 k( 204) = ( 0.2717391 0.2576858 0.6982344), wk = 0.0037879 k( 205) = ( 0.2826087 0.2679932 0.6840294), wk = 0.0037879 k( 206) = ( 0.2934783 0.2783006 0.6698244), wk = 0.0037879 k( 207) = ( 0.3043478 0.2886081 0.6556195), wk = 0.0037879 k( 208) = ( 0.3152174 0.2989155 0.6414145), wk = 0.0037879 k( 209) = ( 0.3260870 0.3092229 0.6272095), wk = 0.0037879 k( 210) = ( 0.3369565 0.3195303 0.6130045), wk = 0.0037879 k( 211) = ( 0.3478261 0.3298378 0.5987995), wk = 0.0037879 k( 212) = ( 0.3586956 0.3401452 0.5845946), wk = 0.0037879 k( 213) = ( 0.3695652 0.3504526 0.5703896), wk = 0.0037879 k( 214) = ( 0.3804348 0.3607601 0.5561846), wk = 0.0037879 k( 215) = ( 0.3913044 0.3710675 0.5419796), wk = 0.0037879 k( 216) = ( 0.4021739 0.3813749 0.5277746), wk = 0.0037879 k( 217) = ( 0.4130435 0.3916824 0.5135697), wk = 0.0037879 k( 218) = ( 0.4239130 0.4019898 0.4993647), wk = 0.0037879 k( 219) = ( 0.4347826 0.4122972 0.4851597), wk = 0.0037879 k( 220) = ( 0.4456522 0.4226046 0.4709547), wk = 0.0037879 k( 221) = ( 0.4565217 0.4329121 0.4567498), wk = 0.0037879 k( 222) = ( 0.4673913 0.4432195 0.4425448), wk = 0.0037879 k( 223) = ( 0.4782609 0.4535269 0.4283398), wk = 0.0037879 k( 224) = ( 0.4891304 0.4638344 0.4141348), wk = 0.0037879 k( 225) = ( 0.5000000 0.4741418 0.3999299), wk = 0.0037879 k( 226) = ( 0.5000000 0.4741418 0.3999299), wk = 0.0037879 k( 227) = ( 0.5000000 0.4741418 0.3799334), wk = 0.0037879 k( 228) = ( 0.5000000 0.4741418 0.3599369), wk = 0.0037879 k( 229) = ( 0.5000000 0.4741418 0.3399404), wk = 0.0037879 k( 230) = ( 0.5000000 0.4741418 0.3199439), wk = 0.0037879 k( 231) = ( 0.5000000 0.4741418 0.2999474), wk = 0.0037879 k( 232) = ( 0.5000000 0.4741418 0.2799509), wk = 0.0037879 k( 233) = ( 0.5000000 0.4741418 0.2599544), wk = 0.0037879 k( 234) = ( 0.5000000 0.4741418 0.2399579), wk = 0.0037879 k( 235) = ( 0.5000000 0.4741418 0.2199614), wk = 0.0037879 k( 236) = ( 0.5000000 0.4741418 0.1999649), wk = 0.0037879 k( 237) = ( 0.5000000 0.4741418 0.1799684), wk = 0.0037879 k( 238) = ( 0.5000000 0.4741418 0.1599719), wk = 0.0037879 k( 239) = ( 0.5000000 0.4741418 0.1399754), wk = 0.0037879 k( 240) = ( 0.5000000 0.4741418 0.1199789), wk = 0.0037879 k( 241) = ( 0.5000000 0.4741418 0.0999825), wk = 0.0037879 k( 242) = ( 0.5000000 0.4741418 0.0799860), wk = 0.0037879 k( 243) = ( 0.5000000 0.4741418 0.0599895), wk = 0.0037879 k( 244) = ( 0.5000000 0.4741418 0.0399930), wk = 0.0037879 k( 245) = ( 0.5000000 0.4741418 0.0199965), wk = 0.0037879 k( 246) = ( 0.5000000 0.4741418 0.0000000), wk = 0.0037879 k( 247) = ( 0.0000000 0.0000000 0.7266443), wk = 0.0037879 k( 248) = ( 0.0147059 0.0139453 0.7266443), wk = 0.0037879 k( 249) = ( 0.0294118 0.0278907 0.7266443), wk = 0.0037879 k( 250) = ( 0.0441177 0.0418360 0.7266443), wk = 0.0037879 k( 251) = ( 0.0588235 0.0557814 0.7266443), wk = 0.0037879 k( 252) = ( 0.0735294 0.0697267 0.7266443), wk = 0.0037879 k( 253) = ( 0.0882353 0.0836721 0.7266443), wk = 0.0037879 k( 254) = ( 0.1029412 0.0976174 0.7266443), wk = 0.0037879 k( 255) = ( 0.1176471 0.1115628 0.7266443), wk = 0.0037879 k( 256) = ( 0.1323529 0.1255081 0.7266443), wk = 0.0037879 k( 257) = ( 0.1470588 0.1394535 0.7266443), wk = 0.0037879 k( 258) = ( 0.1617647 0.1533988 0.7266443), wk = 0.0037879 k( 259) = ( 0.1764706 0.1673442 0.7266443), wk = 0.0037879 k( 260) = ( 0.1911765 0.1812895 0.7266443), wk = 0.0037879 k( 261) = ( 0.2058823 0.1952349 0.7266443), wk = 0.0037879 k( 262) = ( 0.2205882 0.2091802 0.7266443), wk = 0.0037879 k( 263) = ( 0.2352941 0.2231256 0.7266443), wk = 0.0037879 k( 264) = ( 0.2500000 0.2370709 0.7266443), wk = 0.0037879 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037879 k( 2) = ( 0.0000000 0.0000000 0.0142857), wk = 0.0037879 k( 3) = ( 0.0000000 0.0000000 0.0285714), wk = 0.0037879 k( 4) = ( 0.0000000 0.0000000 0.0428571), wk = 0.0037879 k( 5) = ( 0.0000000 0.0000000 0.0571429), wk = 0.0037879 k( 6) = ( 0.0000000 0.0000000 0.0714286), wk = 0.0037879 k( 7) = ( 0.0000000 0.0000000 0.0857143), wk = 0.0037879 k( 8) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0037879 k( 9) = ( 0.0000000 0.0000000 0.1142857), wk = 0.0037879 k( 10) = ( 0.0000000 0.0000000 0.1285714), wk = 0.0037879 k( 11) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0037879 k( 12) = ( 0.0000000 0.0000000 0.1571429), wk = 0.0037879 k( 13) = ( 0.0000000 0.0000000 0.1714286), wk = 0.0037879 k( 14) = ( 0.0000000 0.0000000 0.1857143), wk = 0.0037879 k( 15) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0037879 k( 16) = ( 0.0000000 0.0000000 0.2142857), wk = 0.0037879 k( 17) = ( 0.0000000 0.0000000 0.2285714), wk = 0.0037879 k( 18) = ( 0.0000000 0.0000000 0.2428571), wk = 0.0037879 k( 19) = ( 0.0000000 0.0000000 0.2571429), wk = 0.0037879 k( 20) = ( 0.0000000 0.0000000 0.2714286), wk = 0.0037879 k( 21) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0037879 k( 22) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0037879 k( 23) = ( 0.0000000 0.0000000 0.3142857), wk = 0.0037879 k( 24) = ( 0.0000000 0.0000000 0.3285714), wk = 0.0037879 k( 25) = ( 0.0000000 0.0000000 0.3428571), wk = 0.0037879 k( 26) = ( 0.0000000 0.0000000 0.3571429), wk = 0.0037879 k( 27) = ( 0.0000000 0.0000000 0.3714286), wk = 0.0037879 k( 28) = ( 0.0000000 0.0000000 0.3857143), wk = 0.0037879 k( 29) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0037879 k( 30) = ( 0.0000000 0.0000000 0.4142857), wk = 0.0037879 k( 31) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0037879 k( 32) = ( 0.0000000 0.0000000 0.4428571), wk = 0.0037879 k( 33) = ( 0.0000000 0.0000000 0.4571429), wk = 0.0037879 k( 34) = ( 0.0000000 0.0000000 0.4714286), wk = 0.0037879 k( 35) = ( 0.0000000 0.0000000 0.4857143), wk = 0.0037879 k( 36) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0037879 k( 37) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0037879 k( 38) = ( -0.0140506 0.0140506 0.5000000), wk = 0.0037879 k( 39) = ( -0.0281013 0.0281013 0.5000000), wk = 0.0037879 k( 40) = ( -0.0421520 0.0421520 0.5000000), wk = 0.0037879 k( 41) = ( -0.0562026 0.0562026 0.5000000), wk = 0.0037879 k( 42) = ( -0.0702533 0.0702533 0.5000000), wk = 0.0037879 k( 43) = ( -0.0843039 0.0843039 0.5000000), wk = 0.0037879 k( 44) = ( -0.0983546 0.0983546 0.5000000), wk = 0.0037879 k( 45) = ( -0.1124052 0.1124052 0.5000000), wk = 0.0037879 k( 46) = ( -0.1264559 0.1264559 0.5000000), wk = 0.0037879 k( 47) = ( -0.1405065 0.1405065 0.5000000), wk = 0.0037879 k( 48) = ( -0.1545572 0.1545572 0.5000000), wk = 0.0037879 k( 49) = ( -0.1686078 0.1686078 0.5000000), wk = 0.0037879 k( 50) = ( -0.1826585 0.1826585 0.5000000), wk = 0.0037879 k( 51) = ( -0.1967091 0.1967091 0.5000000), wk = 0.0037879 k( 52) = ( -0.2107598 0.2107598 0.5000000), wk = 0.0037879 k( 53) = ( -0.2248104 0.2248104 0.5000000), wk = 0.0037879 k( 54) = ( -0.2248104 0.2248104 0.5000000), wk = 0.0037879 k( 55) = ( -0.2346387 0.2346387 0.4901718), wk = 0.0037879 k( 56) = ( -0.2444669 0.2444668 0.4803436), wk = 0.0037879 k( 57) = ( -0.2542950 0.2542950 0.4705154), wk = 0.0037879 k( 58) = ( -0.2641232 0.2641232 0.4606872), wk = 0.0037879 k( 59) = ( -0.2739514 0.2739514 0.4508590), wk = 0.0037879 k( 60) = ( -0.2837796 0.2837796 0.4410308), wk = 0.0037879 k( 61) = ( -0.2936078 0.2936078 0.4312026), wk = 0.0037879 k( 62) = ( -0.3034360 0.3034360 0.4213744), wk = 0.0037879 k( 63) = ( -0.3132642 0.3132642 0.4115462), wk = 0.0037879 k( 64) = ( -0.3230924 0.3230924 0.4017180), wk = 0.0037879 k( 65) = ( -0.3329206 0.3329206 0.3918898), wk = 0.0037879 k( 66) = ( -0.3427488 0.3427488 0.3820616), wk = 0.0037879 k( 67) = ( -0.3525770 0.3525770 0.3722334), wk = 0.0037879 k( 68) = ( -0.3624052 0.3624052 0.3624052), wk = 0.0037879 k( 69) = ( -0.3624052 0.3624052 0.3624052), wk = 0.0037879 k( 70) = ( -0.3523384 0.3523384 0.3523384), wk = 0.0037879 k( 71) = ( -0.3422716 0.3422716 0.3422716), wk = 0.0037879 k( 72) = ( -0.3322048 0.3322048 0.3322048), wk = 0.0037879 k( 73) = ( -0.3221380 0.3221380 0.3221380), wk = 0.0037879 k( 74) = ( -0.3120712 0.3120712 0.3120712), wk = 0.0037879 k( 75) = ( -0.3020043 0.3020043 0.3020044), wk = 0.0037879 k( 76) = ( -0.2919375 0.2919375 0.2919375), wk = 0.0037879 k( 77) = ( -0.2818707 0.2818707 0.2818707), wk = 0.0037879 k( 78) = ( -0.2718039 0.2718039 0.2718039), wk = 0.0037879 k( 79) = ( -0.2617371 0.2617371 0.2617371), wk = 0.0037879 k( 80) = ( -0.2516703 0.2516703 0.2516703), wk = 0.0037879 k( 81) = ( -0.2416035 0.2416035 0.2416035), wk = 0.0037879 k( 82) = ( -0.2315367 0.2315367 0.2315367), wk = 0.0037879 k( 83) = ( -0.2214699 0.2214699 0.2214699), wk = 0.0037879 k( 84) = ( -0.2114031 0.2114030 0.2114031), wk = 0.0037879 k( 85) = ( -0.2013362 0.2013362 0.2013362), wk = 0.0037879 k( 86) = ( -0.1912694 0.1912694 0.1912694), wk = 0.0037879 k( 87) = ( -0.1812026 0.1812026 0.1812026), wk = 0.0037879 k( 88) = ( -0.1711358 0.1711358 0.1711358), wk = 0.0037879 k( 89) = ( -0.1610690 0.1610690 0.1610690), wk = 0.0037879 k( 90) = ( -0.1510022 0.1510022 0.1510022), wk = 0.0037879 k( 91) = ( -0.1409354 0.1409354 0.1409354), wk = 0.0037879 k( 92) = ( -0.1308686 0.1308685 0.1308686), wk = 0.0037879 k( 93) = ( -0.1208017 0.1208017 0.1208017), wk = 0.0037879 k( 94) = ( -0.1107349 0.1107349 0.1107349), wk = 0.0037879 k( 95) = ( -0.1006681 0.1006681 0.1006681), wk = 0.0037879 k( 96) = ( -0.0906013 0.0906013 0.0906013), wk = 0.0037879 k( 97) = ( -0.0805345 0.0805345 0.0805345), wk = 0.0037879 k( 98) = ( -0.0704677 0.0704677 0.0704677), wk = 0.0037879 k( 99) = ( -0.0604009 0.0604009 0.0604009), wk = 0.0037879 k( 100) = ( -0.0503341 0.0503341 0.0503341), wk = 0.0037879 k( 101) = ( -0.0402672 0.0402672 0.0402673), wk = 0.0037879 k( 102) = ( -0.0302004 0.0302004 0.0302004), wk = 0.0037879 k( 103) = ( -0.0201336 0.0201336 0.0201336), wk = 0.0037879 k( 104) = ( -0.0100668 0.0100668 0.0100668), wk = 0.0037879 k( 105) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037879 k( 106) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037879 k( 107) = ( 0.0151515 0.0151515 -0.0151515), wk = 0.0037879 k( 108) = ( 0.0303030 0.0303030 -0.0303030), wk = 0.0037879 k( 109) = ( 0.0454546 0.0454546 -0.0454546), wk = 0.0037879 k( 110) = ( 0.0606061 0.0606061 -0.0606061), wk = 0.0037879 k( 111) = ( 0.0757576 0.0757576 -0.0757576), wk = 0.0037879 k( 112) = ( 0.0909091 0.0909091 -0.0909091), wk = 0.0037879 k( 113) = ( 0.1060606 0.1060606 -0.1060606), wk = 0.0037879 k( 114) = ( 0.1212121 0.1212121 -0.1212121), wk = 0.0037879 k( 115) = ( 0.1363636 0.1363636 -0.1363636), wk = 0.0037879 k( 116) = ( 0.1515151 0.1515151 -0.1515151), wk = 0.0037879 k( 117) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0037879 k( 118) = ( 0.1818182 0.1818182 -0.1818182), wk = 0.0037879 k( 119) = ( 0.1969697 0.1969697 -0.1969697), wk = 0.0037879 k( 120) = ( 0.2121212 0.2121212 -0.2121212), wk = 0.0037879 k( 121) = ( 0.2272727 0.2272727 -0.2272727), wk = 0.0037879 k( 122) = ( 0.2424242 0.2424242 -0.2424242), wk = 0.0037879 k( 123) = ( 0.2575758 0.2575758 -0.2575758), wk = 0.0037879 k( 124) = ( 0.2727273 0.2727273 -0.2727273), wk = 0.0037879 k( 125) = ( 0.2878788 0.2878788 -0.2878788), wk = 0.0037879 k( 126) = ( 0.3030303 0.3030303 -0.3030303), wk = 0.0037879 k( 127) = ( 0.3181818 0.3181818 -0.3181818), wk = 0.0037879 k( 128) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0037879 k( 129) = ( 0.3484849 0.3484848 -0.3484849), wk = 0.0037879 k( 130) = ( 0.3636364 0.3636364 -0.3636364), wk = 0.0037879 k( 131) = ( 0.3787879 0.3787879 -0.3787879), wk = 0.0037879 k( 132) = ( 0.3939394 0.3939394 -0.3939394), wk = 0.0037879 k( 133) = ( 0.4090909 0.4090909 -0.4090909), wk = 0.0037879 k( 134) = ( 0.4242424 0.4242424 -0.4242424), wk = 0.0037879 k( 135) = ( 0.4393939 0.4393939 -0.4393939), wk = 0.0037879 k( 136) = ( 0.4545455 0.4545455 -0.4545455), wk = 0.0037879 k( 137) = ( 0.4696970 0.4696970 -0.4696970), wk = 0.0037879 k( 138) = ( 0.4848485 0.4848485 -0.4848485), wk = 0.0037879 k( 139) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0037879 k( 140) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0037879 k( 141) = ( 0.4901718 0.5098282 -0.4901718), wk = 0.0037879 k( 142) = ( 0.4803436 0.5196564 -0.4803436), wk = 0.0037879 k( 143) = ( 0.4705154 0.5294846 -0.4705154), wk = 0.0037879 k( 144) = ( 0.4606872 0.5393128 -0.4606872), wk = 0.0037879 k( 145) = ( 0.4508590 0.5491410 -0.4508590), wk = 0.0037879 k( 146) = ( 0.4410308 0.5589692 -0.4410308), wk = 0.0037879 k( 147) = ( 0.4312026 0.5687974 -0.4312026), wk = 0.0037879 k( 148) = ( 0.4213744 0.5786256 -0.4213744), wk = 0.0037879 k( 149) = ( 0.4115462 0.5884538 -0.4115462), wk = 0.0037879 k( 150) = ( 0.4017180 0.5982820 -0.4017180), wk = 0.0037879 k( 151) = ( 0.3918898 0.6081102 -0.3918898), wk = 0.0037879 k( 152) = ( 0.3820616 0.6179384 -0.3820616), wk = 0.0037879 k( 153) = ( 0.3722334 0.6277666 -0.3722334), wk = 0.0037879 k( 154) = ( 0.3624052 0.6375948 -0.3624052), wk = 0.0037879 k( 155) = ( 0.3624052 0.6375948 -0.3624052), wk = 0.0037879 k( 156) = ( 0.3442850 0.6307150 -0.3442850), wk = 0.0037879 k( 157) = ( 0.3261647 0.6238353 -0.3261647), wk = 0.0037879 k( 158) = ( 0.3080444 0.6169556 -0.3080444), wk = 0.0037879 k( 159) = ( 0.2899242 0.6100758 -0.2899242), wk = 0.0037879 k( 160) = ( 0.2718039 0.6031961 -0.2718039), wk = 0.0037879 k( 161) = ( 0.2536837 0.5963163 -0.2536837), wk = 0.0037879 k( 162) = ( 0.2355634 0.5894366 -0.2355634), wk = 0.0037879 k( 163) = ( 0.2174431 0.5825569 -0.2174431), wk = 0.0037879 k( 164) = ( 0.1993229 0.5756771 -0.1993229), wk = 0.0037879 k( 165) = ( 0.1812026 0.5687974 -0.1812026), wk = 0.0037879 k( 166) = ( 0.1630823 0.5619177 -0.1630824), wk = 0.0037879 k( 167) = ( 0.1449621 0.5550379 -0.1449621), wk = 0.0037879 k( 168) = ( 0.1268418 0.5481582 -0.1268418), wk = 0.0037879 k( 169) = ( 0.1087216 0.5412784 -0.1087216), wk = 0.0037879 k( 170) = ( 0.0906013 0.5343987 -0.0906013), wk = 0.0037879 k( 171) = ( 0.0724811 0.5275190 -0.0724811), wk = 0.0037879 k( 172) = ( 0.0543608 0.5206392 -0.0543608), wk = 0.0037879 k( 173) = ( 0.0362405 0.5137595 -0.0362405), wk = 0.0037879 k( 174) = ( 0.0181203 0.5068797 -0.0181203), wk = 0.0037879 k( 175) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0037879 k( 176) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0037879 k( 177) = ( 0.0100000 0.4900000 0.0100000), wk = 0.0037879 k( 178) = ( 0.0200000 0.4800000 0.0200000), wk = 0.0037879 k( 179) = ( 0.0300000 0.4700000 0.0300000), wk = 0.0037879 k( 180) = ( 0.0400000 0.4600000 0.0400000), wk = 0.0037879 k( 181) = ( 0.0500000 0.4500000 0.0500000), wk = 0.0037879 k( 182) = ( 0.0600000 0.4400000 0.0600000), wk = 0.0037879 k( 183) = ( 0.0700000 0.4300000 0.0700000), wk = 0.0037879 k( 184) = ( 0.0800000 0.4200000 0.0800000), wk = 0.0037879 k( 185) = ( 0.0900000 0.4100000 0.0900000), wk = 0.0037879 k( 186) = ( 0.1000000 0.4000000 0.1000000), wk = 0.0037879 k( 187) = ( 0.1100000 0.3900000 0.1100000), wk = 0.0037879 k( 188) = ( 0.1200000 0.3800000 0.1200000), wk = 0.0037879 k( 189) = ( 0.1300000 0.3700000 0.1300000), wk = 0.0037879 k( 190) = ( 0.1400000 0.3600000 0.1400000), wk = 0.0037879 k( 191) = ( 0.1500000 0.3500000 0.1500000), wk = 0.0037879 k( 192) = ( 0.1600000 0.3400000 0.1600000), wk = 0.0037879 k( 193) = ( 0.1700000 0.3300000 0.1700000), wk = 0.0037879 k( 194) = ( 0.1800000 0.3200000 0.1800000), wk = 0.0037879 k( 195) = ( 0.1900000 0.3100000 0.1900000), wk = 0.0037879 k( 196) = ( 0.2000000 0.3000000 0.2000000), wk = 0.0037879 k( 197) = ( 0.2100000 0.2900000 0.2100000), wk = 0.0037879 k( 198) = ( 0.2200000 0.2800000 0.2200000), wk = 0.0037879 k( 199) = ( 0.2300000 0.2700000 0.2300000), wk = 0.0037879 k( 200) = ( 0.2400000 0.2600000 0.2400000), wk = 0.0037879 k( 201) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0037879 k( 202) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0037879 k( 203) = ( 0.2608696 0.2608696 0.2293561), wk = 0.0037879 k( 204) = ( 0.2717391 0.2717391 0.2087121), wk = 0.0037879 k( 205) = ( 0.2826087 0.2826087 0.1880682), wk = 0.0037879 k( 206) = ( 0.2934783 0.2934783 0.1674243), wk = 0.0037879 k( 207) = ( 0.3043478 0.3043478 0.1467803), wk = 0.0037879 k( 208) = ( 0.3152174 0.3152174 0.1261364), wk = 0.0037879 k( 209) = ( 0.3260870 0.3260870 0.1054925), wk = 0.0037879 k( 210) = ( 0.3369565 0.3369565 0.0848485), wk = 0.0037879 k( 211) = ( 0.3478261 0.3478261 0.0642046), wk = 0.0037879 k( 212) = ( 0.3586956 0.3586956 0.0435607), wk = 0.0037879 k( 213) = ( 0.3695652 0.3695652 0.0229167), wk = 0.0037879 k( 214) = ( 0.3804348 0.3804348 0.0022728), wk = 0.0037879 k( 215) = ( 0.3913044 0.3913044 -0.0183711), wk = 0.0037879 k( 216) = ( 0.4021739 0.4021739 -0.0390151), wk = 0.0037879 k( 217) = ( 0.4130435 0.4130435 -0.0596590), wk = 0.0037879 k( 218) = ( 0.4239130 0.4239130 -0.0803029), wk = 0.0037879 k( 219) = ( 0.4347826 0.4347826 -0.1009468), wk = 0.0037879 k( 220) = ( 0.4456522 0.4456522 -0.1215908), wk = 0.0037879 k( 221) = ( 0.4565217 0.4565217 -0.1422347), wk = 0.0037879 k( 222) = ( 0.4673913 0.4673913 -0.1628786), wk = 0.0037879 k( 223) = ( 0.4782609 0.4782609 -0.1835226), wk = 0.0037879 k( 224) = ( 0.4891304 0.4891304 -0.2041665), wk = 0.0037879 k( 225) = ( 0.5000000 0.5000000 -0.2248104), wk = 0.0037879 k( 226) = ( 0.5000000 0.5000000 -0.2248104), wk = 0.0037879 k( 227) = ( 0.5000000 0.5000000 -0.2385699), wk = 0.0037879 k( 228) = ( 0.5000000 0.5000000 -0.2523294), wk = 0.0037879 k( 229) = ( 0.5000000 0.5000000 -0.2660889), wk = 0.0037879 k( 230) = ( 0.5000000 0.5000000 -0.2798484), wk = 0.0037879 k( 231) = ( 0.5000000 0.5000000 -0.2936078), wk = 0.0037879 k( 232) = ( 0.5000000 0.5000000 -0.3073673), wk = 0.0037879 k( 233) = ( 0.5000000 0.5000000 -0.3211268), wk = 0.0037879 k( 234) = ( 0.5000000 0.5000000 -0.3348863), wk = 0.0037879 k( 235) = ( 0.5000000 0.5000000 -0.3486457), wk = 0.0037879 k( 236) = ( 0.5000000 0.5000000 -0.3624052), wk = 0.0037879 k( 237) = ( 0.5000000 0.5000000 -0.3761647), wk = 0.0037879 k( 238) = ( 0.5000000 0.5000000 -0.3899242), wk = 0.0037879 k( 239) = ( 0.5000000 0.5000000 -0.4036837), wk = 0.0037879 k( 240) = ( 0.5000000 0.5000000 -0.4174431), wk = 0.0037879 k( 241) = ( 0.5000000 0.5000000 -0.4312026), wk = 0.0037879 k( 242) = ( 0.5000000 0.5000000 -0.4449621), wk = 0.0037879 k( 243) = ( 0.5000000 0.5000000 -0.4587216), wk = 0.0037879 k( 244) = ( 0.5000000 0.5000000 -0.4724811), wk = 0.0037879 k( 245) = ( 0.5000000 0.5000000 -0.4862405), wk = 0.0037879 k( 246) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0037879 k( 247) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0037879 k( 248) = ( 0.0147059 0.0147059 0.4852941), wk = 0.0037879 k( 249) = ( 0.0294118 0.0294118 0.4705882), wk = 0.0037879 k( 250) = ( 0.0441177 0.0441177 0.4558823), wk = 0.0037879 k( 251) = ( 0.0588235 0.0588235 0.4411765), wk = 0.0037879 k( 252) = ( 0.0735294 0.0735294 0.4264706), wk = 0.0037879 k( 253) = ( 0.0882353 0.0882353 0.4117647), wk = 0.0037879 k( 254) = ( 0.1029412 0.1029412 0.3970588), wk = 0.0037879 k( 255) = ( 0.1176471 0.1176471 0.3823529), wk = 0.0037879 k( 256) = ( 0.1323529 0.1323529 0.3676471), wk = 0.0037879 k( 257) = ( 0.1470588 0.1470588 0.3529412), wk = 0.0037879 k( 258) = ( 0.1617647 0.1617647 0.3382353), wk = 0.0037879 k( 259) = ( 0.1764706 0.1764706 0.3235294), wk = 0.0037879 k( 260) = ( 0.1911765 0.1911765 0.3088235), wk = 0.0037879 k( 261) = ( 0.2058823 0.2058823 0.2941177), wk = 0.0037879 k( 262) = ( 0.2205882 0.2205882 0.2794118), wk = 0.0037879 k( 263) = ( 0.2352941 0.2352941 0.2647059), wk = 0.0037879 k( 264) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0037879 Dense grid: 132215 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 47057 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 372, 40) NL pseudopotentials 0.43 Mb ( 186, 150) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.03 Mb ( 4134) G-vector shells 0.01 Mb ( 1859) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.91 Mb ( 372, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.18 Mb ( 150, 2, 40) The potential is recalculated from file : ./CI4.save/charge-density.dat Starting wfc are 40 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.0 secs Computing kpt #: 2 total cpu time spent up to now is 4.7 secs Computing kpt #: 3 total cpu time spent up to now is 5.5 secs Computing kpt #: 4 total cpu time spent up to now is 6.3 secs Computing kpt #: 5 total cpu time spent up to now is 7.0 secs Computing kpt #: 6 total cpu time spent up to now is 7.8 secs Computing kpt #: 7 total cpu time spent up to now is 8.6 secs Computing kpt #: 8 total cpu time spent up to now is 9.3 secs Computing kpt #: 9 total cpu time spent up to now is 10.1 secs Computing kpt #: 10 total cpu time spent up to now is 10.9 secs Computing kpt #: 11 total cpu time spent up to now is 11.7 secs Computing kpt #: 12 total cpu time spent up to now is 12.4 secs Computing kpt #: 13 total cpu time spent up to now is 13.2 secs Computing kpt #: 14 total cpu time spent up to now is 14.0 secs Computing kpt #: 15 total cpu time spent up to now is 14.7 secs Computing kpt #: 16 total cpu time spent up to now is 15.5 secs Computing kpt #: 17 total cpu time spent up to now is 16.2 secs Computing kpt #: 18 total cpu time spent up to now is 17.0 secs Computing kpt #: 19 total cpu time spent up to now is 17.8 secs Computing kpt #: 20 total cpu time spent up to now is 18.5 secs Computing kpt #: 21 total cpu time spent up to now is 19.3 secs Computing kpt #: 22 total cpu time spent up to now is 20.0 secs Computing kpt #: 23 total cpu time spent up to now is 20.8 secs Computing kpt #: 24 total cpu time spent up to now is 21.5 secs Computing kpt #: 25 total cpu time spent up to now is 22.2 secs Computing kpt #: 26 total cpu time spent up to now is 23.0 secs Computing kpt #: 27 total cpu time spent up to now is 23.7 secs Computing kpt #: 28 total cpu time spent up to now is 24.5 secs Computing kpt #: 29 total cpu time spent up to now is 25.3 secs Computing kpt #: 30 total cpu time spent up to now is 26.0 secs Computing kpt #: 31 total cpu time spent up to now is 26.7 secs Computing kpt #: 32 total cpu time spent up to now is 27.5 secs Computing kpt #: 33 total cpu time spent up to now is 28.2 secs Computing kpt #: 34 total cpu time spent up to now is 29.0 secs Computing kpt #: 35 total cpu time spent up to now is 29.7 secs Computing kpt #: 36 total cpu time spent up to now is 30.4 secs Computing kpt #: 37 total cpu time spent up to now is 31.2 secs Computing kpt #: 38 total cpu time spent up to now is 31.9 secs Computing kpt #: 39 total cpu time spent up to now is 32.6 secs Computing kpt #: 40 total cpu time spent up to now is 33.4 secs Computing kpt #: 41 total cpu time spent up to now is 34.1 secs Computing kpt #: 42 total cpu time spent up to now is 34.8 secs Computing kpt #: 43 total cpu time spent up to now is 35.6 secs Computing kpt #: 44 total cpu time spent up to now is 36.3 secs Computing kpt #: 45 total cpu time spent up to now is 37.1 secs Computing kpt #: 46 total cpu time spent up to now is 38.1 secs Computing kpt #: 47 total cpu time spent up to now is 38.9 secs Computing kpt #: 48 total cpu time spent up to now is 39.6 secs Computing kpt #: 49 total cpu time spent up to now is 40.6 secs Computing kpt #: 50 total cpu time spent up to now is 42.1 secs Computing kpt #: 51 total cpu time spent up to now is 43.6 secs Computing kpt #: 52 total cpu time spent up to now is 44.6 secs Computing kpt #: 53 total cpu time spent up to now is 45.4 secs Computing kpt #: 54 total cpu time spent up to now is 46.1 secs Computing kpt #: 55 total cpu time spent up to now is 46.8 secs Computing kpt #: 56 total cpu time spent up to now is 47.6 secs Computing kpt #: 57 total cpu time spent up to now is 48.3 secs Computing kpt #: 58 total cpu time spent up to now is 49.1 secs Computing kpt #: 59 total cpu time spent up to now is 49.8 secs Computing kpt #: 60 total cpu time spent up to now is 50.5 secs Computing kpt #: 61 total cpu time spent up to now is 51.3 secs Computing kpt #: 62 total cpu time spent up to now is 52.0 secs Computing kpt #: 63 total cpu time spent up to now is 52.8 secs Computing kpt #: 64 total cpu time spent up to now is 53.5 secs Computing kpt #: 65 total cpu time spent up to now is 54.3 secs Computing kpt #: 66 total cpu time spent up to now is 55.0 secs Computing kpt #: 67 total cpu time spent up to now is 55.7 secs Computing kpt #: 68 total cpu time spent up to now is 56.5 secs Computing kpt #: 69 total cpu time spent up to now is 57.3 secs Computing kpt #: 70 total cpu time spent up to now is 58.0 secs Computing kpt #: 71 total cpu time spent up to now is 58.8 secs Computing kpt #: 72 total cpu time spent up to now is 59.5 secs Computing kpt #: 73 total cpu time spent up to now is 60.2 secs Computing kpt #: 74 total cpu time spent up to now is 61.0 secs Computing kpt #: 75 total cpu time spent up to now is 61.7 secs Computing kpt #: 76 total cpu time spent up to now is 62.4 secs Computing kpt #: 77 total cpu time spent up to now is 63.2 secs Computing kpt #: 78 total cpu time spent up to now is 64.0 secs Computing kpt #: 79 total cpu time spent up to now is 64.7 secs Computing kpt #: 80 total cpu time spent up to now is 65.5 secs Computing kpt #: 81 total cpu time spent up to now is 66.2 secs Computing kpt #: 82 total cpu time spent up to now is 67.0 secs Computing kpt #: 83 total cpu time spent up to now is 67.7 secs Computing kpt #: 84 total cpu time spent up to now is 68.4 secs Computing kpt #: 85 total cpu time spent up to now is 69.2 secs Computing kpt #: 86 total cpu time spent up to now is 69.9 secs Computing kpt #: 87 total cpu time spent up to now is 70.7 secs Computing kpt #: 88 total cpu time spent up to now is 71.4 secs Computing kpt #: 89 total cpu time spent up to now is 72.2 secs Computing kpt #: 90 total cpu time spent up to now is 73.0 secs Computing kpt #: 91 total cpu time spent up to now is 73.7 secs Computing kpt #: 92 total cpu time spent up to now is 74.5 secs Computing kpt #: 93 total cpu time spent up to now is 75.3 secs Computing kpt #: 94 total cpu time spent up to now is 76.0 secs Computing kpt #: 95 total cpu time spent up to now is 76.8 secs Computing kpt #: 96 total cpu time spent up to now is 77.6 secs Computing kpt #: 97 total cpu time spent up to now is 78.3 secs Computing kpt #: 98 total cpu time spent up to now is 79.1 secs Computing kpt #: 99 total cpu time spent up to now is 79.8 secs Computing kpt #: 100 total cpu time spent up to now is 80.6 secs Computing kpt #: 101 total cpu time spent up to now is 81.4 secs Computing kpt #: 102 total cpu time spent up to now is 82.1 secs Computing kpt #: 103 total cpu time spent up to now is 82.9 secs Computing kpt #: 104 total cpu time spent up to now is 83.6 secs Computing kpt #: 105 total cpu time spent up to now is 84.4 secs Computing kpt #: 106 total cpu time spent up to now is 85.1 secs Computing kpt #: 107 total cpu time spent up to now is 85.9 secs Computing kpt #: 108 total cpu time spent up to now is 86.6 secs Computing kpt #: 109 total cpu time spent up to now is 87.4 secs Computing kpt #: 110 total cpu time spent up to now is 88.1 secs Computing kpt #: 111 total cpu time spent up to now is 88.9 secs Computing kpt #: 112 total cpu time spent up to now is 89.6 secs Computing kpt 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spent up to now is 101.7 secs Computing kpt #: 129 total cpu time spent up to now is 102.5 secs Computing kpt #: 130 total cpu time spent up to now is 103.2 secs Computing kpt #: 131 total cpu time spent up to now is 104.0 secs Computing kpt #: 132 total cpu time spent up to now is 104.8 secs Computing kpt #: 133 total cpu time spent up to now is 105.5 secs Computing kpt #: 134 total cpu time spent up to now is 106.3 secs Computing kpt #: 135 total cpu time spent up to now is 107.0 secs Computing kpt #: 136 total cpu time spent up to now is 107.8 secs Computing kpt #: 137 total cpu time spent up to now is 108.5 secs Computing kpt #: 138 total cpu time spent up to now is 109.2 secs Computing kpt #: 139 total cpu time spent up to now is 110.0 secs Computing kpt #: 140 total cpu time spent up to now is 110.7 secs Computing kpt #: 141 total cpu time spent up to now is 111.4 secs Computing kpt #: 142 total cpu time spent up to now is 112.2 secs Computing kpt #: 143 total cpu time spent up to now is 112.9 secs Computing kpt #: 144 total cpu time spent up to now is 113.7 secs Computing kpt #: 145 total cpu time spent up to now is 114.4 secs Computing kpt #: 146 total cpu time spent up to now is 115.2 secs Computing kpt #: 147 total cpu time spent up to now is 115.9 secs Computing kpt #: 148 total cpu time spent up to now is 116.7 secs Computing kpt #: 149 total cpu time spent up to now is 117.4 secs Computing kpt #: 150 total cpu time spent up to now is 118.2 secs Computing kpt #: 151 total cpu time spent up to now is 118.9 secs Computing kpt #: 152 total cpu time spent up to now is 119.7 secs Computing kpt #: 153 total cpu time spent up to now is 120.4 secs Computing kpt #: 154 total cpu time spent up to now is 121.2 secs Computing kpt #: 155 total cpu time spent up to now is 121.9 secs Computing kpt #: 156 total cpu time spent up to now is 122.7 secs Computing kpt #: 157 total cpu time spent up to now is 123.4 secs Computing kpt #: 158 total cpu time spent up to now is 124.2 secs Computing kpt #: 159 total cpu time spent up to now is 124.9 secs Computing kpt #: 160 total cpu time spent up to now is 125.7 secs Computing kpt #: 161 total cpu time spent up to now is 126.4 secs Computing kpt #: 162 total cpu time spent up to now is 127.2 secs Computing kpt #: 163 total cpu time spent up to now is 127.9 secs Computing kpt #: 164 total cpu time spent up to now is 128.7 secs Computing kpt #: 165 total cpu time spent up to now is 129.4 secs Computing kpt #: 166 total cpu time spent up to now is 130.1 secs Computing kpt #: 167 total cpu time spent up to now is 130.9 secs Computing kpt #: 168 total cpu time spent up to now is 131.6 secs Computing kpt #: 169 total cpu time spent up to now is 132.6 secs Computing kpt #: 170 total cpu time spent up to now is 133.6 secs Computing kpt #: 171 total cpu time spent up to now is 134.3 secs Computing kpt #: 172 total cpu time spent up to now is 135.1 secs Computing kpt #: 173 total cpu time spent up to now is 135.8 secs Computing kpt #: 174 total cpu time spent up to now is 136.5 secs Computing kpt #: 175 total cpu time spent up to now is 137.3 secs Computing kpt #: 176 total cpu time spent up to now is 138.0 secs Computing kpt #: 177 total cpu time spent up to now is 138.7 secs Computing kpt #: 178 total cpu time spent up to now is 139.5 secs Computing kpt #: 179 total cpu time spent up to now is 140.2 secs Computing kpt #: 180 total cpu time spent up to now is 140.9 secs Computing kpt #: 181 total cpu time spent up to now is 141.7 secs Computing kpt #: 182 total cpu time spent up to now is 142.4 secs Computing kpt #: 183 total cpu time spent up to now is 143.2 secs Computing kpt #: 184 total cpu time spent up to now is 143.9 secs Computing kpt #: 185 total cpu time spent up to now is 144.7 secs Computing kpt #: 186 total cpu time spent up to now is 145.4 secs Computing kpt #: 187 total cpu time spent up to now is 146.2 secs Computing kpt #: 188 total cpu time spent up to now is 146.9 secs Computing kpt #: 189 total cpu time spent up to now is 147.6 secs Computing kpt #: 190 total cpu time spent up to now is 148.4 secs Computing kpt #: 191 total cpu time spent up to now is 149.1 secs Computing kpt #: 192 total cpu time spent up to now is 149.9 secs Computing kpt #: 193 total cpu time spent up to now is 150.6 secs Computing kpt #: 194 total cpu time spent up to now is 151.4 secs Computing kpt #: 195 total cpu time spent up to now is 152.1 secs Computing kpt #: 196 total cpu time spent up to now is 152.9 secs Computing kpt #: 197 total cpu time spent up to now is 153.6 secs Computing kpt #: 198 total cpu time spent up to now is 154.3 secs Computing kpt #: 199 total cpu time spent up to now is 155.1 secs Computing kpt #: 200 total cpu time spent up to now is 155.8 secs Computing kpt #: 201 total cpu time spent up to now is 156.6 secs Computing kpt #: 202 total cpu time spent up to now is 157.4 secs Computing kpt #: 203 total cpu time spent up to now is 158.1 secs Computing kpt #: 204 total cpu time spent up to now is 158.9 secs Computing kpt #: 205 total cpu time spent up to now is 159.6 secs Computing kpt #: 206 total cpu time spent up to now is 160.4 secs Computing kpt #: 207 total cpu time spent up to now is 161.1 secs Computing kpt #: 208 total cpu time spent up to now is 161.8 secs Computing kpt #: 209 total cpu time spent up to now is 162.6 secs Computing kpt #: 210 total cpu time spent up to now is 163.3 secs Computing kpt #: 211 total cpu time spent up to now is 164.1 secs Computing kpt #: 212 total cpu time spent up to now is 164.8 secs Computing kpt #: 213 total cpu time spent up to now is 165.6 secs Computing kpt #: 214 total cpu time spent up to now is 166.3 secs Computing kpt #: 215 total cpu time spent up to now is 167.1 secs Computing kpt #: 216 total cpu time spent up to now is 167.9 secs Computing kpt #: 217 total cpu time spent up to now is 168.6 secs Computing kpt #: 218 total cpu time spent up to now is 169.4 secs Computing kpt #: 219 total cpu time spent up to now is 170.1 secs Computing kpt #: 220 total cpu time spent up to now is 170.9 secs Computing kpt #: 221 total cpu time spent up to now is 171.6 secs Computing kpt #: 222 total cpu time spent up to now is 172.3 secs Computing kpt #: 223 total cpu time spent up to now is 173.1 secs Computing kpt #: 224 total cpu time spent up to now is 173.8 secs Computing kpt #: 225 total cpu time spent up to now is 174.5 secs Computing kpt #: 226 total cpu time spent up to now is 175.3 secs Computing kpt #: 227 total cpu time spent up to now is 176.0 secs Computing kpt #: 228 total cpu time spent up to now is 176.8 secs Computing kpt #: 229 total cpu time spent up to now is 177.5 secs Computing kpt #: 230 total cpu time spent up to now is 178.2 secs Computing kpt #: 231 total cpu time spent up to now is 179.0 secs Computing kpt #: 232 total cpu time spent up to now is 179.7 secs Computing kpt #: 233 total cpu time spent up to now is 180.5 secs Computing kpt #: 234 total cpu time spent up to now is 181.2 secs Computing kpt #: 235 total cpu time spent up to now is 182.0 secs Computing kpt #: 236 total cpu time spent up to now is 182.7 secs Computing kpt #: 237 total cpu time spent up to now is 183.5 secs Computing kpt #: 238 total cpu time spent up to now is 184.3 secs Computing kpt #: 239 total cpu time spent up to now is 185.0 secs Computing kpt #: 240 total cpu time spent up to now is 185.8 secs Computing kpt #: 241 total cpu time spent up to now is 186.5 secs Computing kpt #: 242 total cpu time spent up to now is 187.3 secs Computing kpt #: 243 total cpu time spent up to now is 188.0 secs Computing kpt #: 244 total cpu time spent up to now is 188.8 secs Computing kpt #: 245 total cpu time spent up to now is 189.5 secs Computing kpt #: 246 total cpu time spent up to now is 190.2 secs Computing kpt #: 247 total cpu time spent up to now is 191.0 secs Computing kpt #: 248 total cpu time spent up to now is 191.7 secs Computing kpt #: 249 total cpu time spent up to now is 192.4 secs Computing kpt #: 250 total cpu time spent up to now is 193.1 secs Computing kpt #: 251 total cpu time spent up to now is 193.9 secs Computing kpt #: 252 total cpu time spent up to now is 194.6 secs Computing kpt #: 253 total cpu time spent up to now is 195.4 secs Computing kpt #: 254 total cpu time spent up to now is 196.1 secs Computing kpt #: 255 total cpu time spent up to now is 196.8 secs Computing kpt #: 256 total cpu time spent up to now is 197.6 secs Computing kpt #: 257 total cpu time spent up to now is 198.3 secs Computing kpt #: 258 total cpu time spent up to now is 199.1 secs Computing kpt #: 259 total cpu time spent up to now is 199.8 secs Computing kpt #: 260 total cpu time spent up to now is 200.6 secs Computing kpt #: 261 total cpu time spent up to now is 201.3 secs Computing kpt #: 262 total cpu time spent up to now is 202.0 secs Computing kpt #: 263 total cpu time spent up to now is 202.8 secs Computing kpt #: 264 total cpu time spent up to now is 203.5 secs ethr = 3.13E-11, avg # of iterations = 17.5 total cpu time spent up to now is 203.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5899 PWs) bands (ev): -12.5241 -12.5241 -9.6894 -9.6894 -9.6870 -9.6870 -9.5498 -9.5498 -6.5771 -6.5771 -2.6494 -2.6494 -2.6185 -2.6185 -2.3124 -2.3124 0.3175 0.3175 0.4911 0.4911 0.6074 0.6074 1.0191 1.0191 1.2958 1.2958 1.5832 1.5832 2.1128 2.1128 2.2039 2.2039 4.5597 4.5597 5.2449 5.2449 5.8862 5.8862 5.8885 5.8885 k = 0.0000 0.0000 0.0208 ( 5891 PWs) bands (ev): -12.5239 -12.5239 -9.6897 -9.6897 -9.6874 -9.6872 -9.5502 -9.5498 -6.5765 -6.5762 -2.6500 -2.6485 -2.6195 -2.6174 -2.3128 -2.3119 0.3175 0.3187 0.4841 0.4972 0.6053 0.6115 1.0174 1.0192 1.2931 1.3007 1.5764 1.5912 2.1100 2.1116 2.2009 2.2015 4.5589 4.5602 5.2424 5.2499 5.8840 5.8844 5.8886 5.8937 k = 0.0000 0.0000 0.0415 ( 5895 PWs) bands (ev): -12.5233 -12.5232 -9.6909 -9.6908 -9.6882 -9.6878 -9.5508 -9.5502 -6.5744 -6.5738 -2.6503 -2.6475 -2.6200 -2.6160 -2.3129 -2.3111 0.3188 0.3210 0.4769 0.5019 0.6059 0.6170 1.0141 1.0178 1.2925 1.3078 1.5709 1.6005 2.1027 2.1065 2.1930 2.1937 4.5572 4.5603 5.2423 5.2572 5.8813 5.8818 5.8915 5.8999 k = 0.0000 0.0000 0.0623 ( 5899 PWs) bands (ev): -12.5223 -12.5222 -9.6932 -9.6929 -9.6890 -9.6886 -9.5519 -9.5510 -6.5708 -6.5699 -2.6504 -2.6467 -2.6201 -2.6144 -2.3127 -2.3101 0.3212 0.3246 0.4697 0.5045 0.6097 0.6236 1.0092 1.0148 1.2937 1.3171 1.5665 1.6114 2.0898 2.0974 2.1812 2.1815 4.5545 4.5601 5.2447 5.2668 5.8790 5.8795 5.8953 5.9072 k = 0.0000 0.0000 0.0830 ( 5891 PWs) bands (ev): -12.5209 -12.5208 -9.6966 -9.6959 -9.6898 -9.6895 -9.5534 -9.5522 -6.5657 -6.5645 -2.6505 -2.6463 -2.6192 -2.6124 -2.3123 -2.3088 0.3247 0.3293 0.4627 0.5048 0.6171 0.6310 1.0026 1.0105 1.2966 1.3282 1.5635 1.6239 2.0701 2.0837 2.1652 2.1682 4.5503 4.5593 5.2494 5.2786 5.8772 5.8773 5.9007 5.9156 k = 0.0000 0.0000 0.1038 ( 5891 PWs) bands (ev): -12.5191 -12.5190 -9.7008 -9.6999 -9.6908 -9.6905 -9.5552 -9.5538 -6.5592 -6.5578 -2.6506 -2.6467 -2.6173 -2.6101 -2.3115 -2.3072 0.3293 0.3351 0.4560 0.5027 0.6279 0.6391 0.9946 1.0049 1.3008 1.3408 1.5622 1.6382 2.0427 2.0647 2.1471 2.1545 4.5443 4.5577 5.2564 5.2923 5.8748 5.8759 5.9081 5.9251 k = 0.0000 0.0000 0.1246 ( 5887 PWs) bands (ev): -12.5170 -12.5168 -9.7058 -9.7047 -9.6920 -9.6917 -9.5576 -9.5559 -6.5513 -6.5496 -2.6510 -2.6480 -2.6141 -2.6071 -2.3104 -2.3051 0.3347 0.3418 0.4498 0.4989 0.6415 0.6475 0.9853 0.9985 1.3062 1.3542 1.5629 1.6543 2.0078 2.0398 2.1285 2.1411 4.5361 4.5549 5.2658 5.3076 5.8724 5.8744 5.9179 5.9356 k = 0.0000 0.0000 0.1453 ( 5871 PWs) bands (ev): -12.5145 -12.5143 -9.7114 -9.7102 -9.6933 -9.6930 -9.5604 -9.5586 -6.5421 -6.5402 -2.6518 -2.6502 -2.6097 -2.6035 -2.3087 -2.3025 0.3410 0.3495 0.4440 0.4937 0.6558 0.6572 0.9750 0.9914 1.3126 1.3673 1.5664 1.6723 1.9664 2.0091 2.1101 2.1280 4.5258 4.5507 5.2773 5.3241 5.8700 5.8728 5.9302 5.9471 k = 0.0000 0.0000 0.1661 ( 5879 PWs) bands (ev): -12.5117 -12.5114 -9.7175 -9.7162 -9.6949 -9.6945 -9.5638 -9.5618 -6.5316 -6.5295 -2.6533 -2.6531 -2.6044 -2.5993 -2.3064 -2.2994 0.3480 0.3580 0.4386 0.4878 0.6633 0.6742 0.9644 0.9843 1.3197 1.3793 1.5732 1.6920 1.9196 1.9737 2.0922 2.1150 4.5134 4.5448 5.2907 5.3414 5.8676 5.8710 5.9448 5.9595 k = 0.0000 0.0000 0.1869 ( 5879 PWs) bands (ev): -12.5085 -12.5082 -9.7241 -9.7227 -9.6965 -9.6962 -9.5678 -9.5656 -6.5200 -6.5177 -2.6570 -2.6551 -2.5984 -2.5944 -2.3034 -2.2956 0.3556 0.3672 0.4337 0.4813 0.6692 0.6916 0.9545 0.9778 1.3274 1.3891 1.5840 1.7130 1.8689 1.9347 2.0748 2.1020 4.4991 4.5371 5.3059 5.3593 5.8653 5.8690 5.9613 5.9724 k = 0.0000 0.0000 0.2076 ( 5873 PWs) bands (ev): -12.5050 -12.5047 -9.7310 -9.7295 -9.6983 -9.6980 -9.5723 -9.5700 -6.5074 -6.5049 -2.6613 -2.6577 -2.5918 -2.5889 -2.2996 -2.2910 0.3634 0.3768 0.4294 0.4746 0.6723 0.7083 0.9465 0.9727 1.3354 1.3960 1.5986 1.7349 1.8158 1.8936 2.0580 2.0891 4.4830 4.5276 5.3226 5.3773 5.8629 5.8668 5.9789 5.9856 k = 0.0000 0.0000 0.2284 ( 5871 PWs) bands (ev): -12.5013 -12.5010 -9.7381 -9.7366 -9.7003 -9.6999 -9.5774 -9.5750 -6.4937 -6.4911 -2.6661 -2.6609 -2.5849 -2.5830 -2.2949 -2.2855 0.3711 0.3866 0.4257 0.4680 0.6715 0.7233 0.9416 0.9702 1.3435 1.3998 1.6155 1.7560 1.7627 1.8520 2.0424 2.0763 4.4657 4.5165 5.3405 5.3955 5.8605 5.8645 5.9969 5.9986 k = 0.0000 0.0000 0.2491 ( 5871 PWs) bands (ev): -12.4973 -12.4970 -9.7453 -9.7438 -9.7023 -9.7020 -9.5831 -9.5806 -6.4792 -6.4765 -2.6714 -2.6648 -2.5777 -2.5767 -2.2891 -2.2791 0.3783 0.3957 0.4231 0.4618 0.6657 0.7354 0.9411 0.9714 1.3514 1.4005 1.6277 1.7170 1.7700 1.8164 2.0288 2.0640 4.4473 4.5039 5.3593 5.4135 5.8581 5.8620 6.0110 6.0145 k = 0.0000 0.0000 0.2699 ( 5881 PWs) bands (ev): -12.4932 -12.4928 -9.7526 -9.7510 -9.7045 -9.7041 -9.5894 -9.5868 -6.4640 -6.4612 -2.6771 -2.6692 -2.5704 -2.5702 -2.2823 -2.2716 0.3841 0.4018 0.4237 0.4566 0.6550 0.7436 0.9454 0.9773 1.3587 1.3980 1.6114 1.7032 1.7502 1.8129 2.0188 2.0523 4.4283 4.4899 5.3788 5.4313 5.8557 5.8595 6.0223 6.0308 k = 0.0000 0.0000 0.2907 ( 5887 PWs) bands (ev): -12.4888 -12.4884 -9.7598 -9.7582 -9.7067 -9.7064 -9.5963 -9.5936 -6.4482 -6.4452 -2.6831 -2.6742 -2.5636 -2.5632 -2.2743 -2.2631 0.3868 0.4016 0.4300 0.4537 0.6401 0.7477 0.9541 0.9881 1.3648 1.3918 1.5671 1.7109 1.7217 1.8262 2.0142 2.0418 4.4091 4.4750 5.3988 5.4489 5.8533 5.8569 6.0320 6.0450 k = 0.0000 0.0000 0.3114 ( 5881 PWs) bands (ev): -12.4843 -12.4839 -9.7668 -9.7652 -9.7090 -9.7086 -9.6037 -9.6009 -6.4318 -6.4288 -2.6894 -2.6796 -2.5570 -2.5561 -2.2651 -2.2535 0.3851 0.3964 0.4400 0.4543 0.6228 0.7482 0.9663 1.0033 1.3691 1.3798 1.5194 1.6703 1.7499 1.8371 2.0172 2.0328 4.3898 4.4593 5.4192 5.4663 5.8508 5.8543 6.0397 6.0567 k = 0.0000 0.0000 0.3322 ( 5881 PWs) bands (ev): -12.4797 -12.4793 -9.7736 -9.7720 -9.7113 -9.7110 -9.6116 -9.6088 -6.4151 -6.4121 -2.6958 -2.6854 -2.5506 -2.5493 -2.2546 -2.2427 0.3782 0.3873 0.4514 0.4587 0.6052 0.7463 0.9806 1.0218 1.3582 1.3709 1.4792 1.6315 1.7813 1.8433 2.0259 2.0284 4.3708 4.4431 5.4396 5.4834 5.8484 5.8517 6.0452 6.0652 k = 0.0000 0.0000 0.3529 ( 5893 PWs) bands (ev): -12.4750 -12.4746 -9.7801 -9.7785 -9.7137 -9.7133 -9.6199 -9.6171 -6.3982 -6.3951 -2.7025 -2.6916 -2.5445 -2.5429 -2.2430 -2.2309 0.3667 0.3740 0.4631 0.4660 0.5897 0.7432 0.9956 1.0419 1.3238 1.3692 1.4517 1.5958 1.8139 1.8458 2.0214 2.0467 4.3523 4.4265 5.4601 5.5003 5.8458 5.8491 6.0481 6.0703 k = 0.0000 0.0000 0.3737 ( 5893 PWs) bands (ev): -12.4702 -12.4698 -9.7863 -9.7846 -9.7161 -9.7157 -9.6287 -9.6258 -6.3811 -6.3781 -2.7091 -2.6980 -2.5386 -2.5369 -2.2302 -2.2180 0.3514 0.3560 0.4749 0.4751 0.5782 0.7401 1.0096 1.0620 1.2799 1.3637 1.4352 1.5641 1.8466 1.8470 2.0200 2.0700 4.3344 4.4098 5.4805 5.5169 5.8433 5.8467 6.0483 6.0719 k = 0.0000 0.0000 0.3945 ( 5885 PWs) bands (ev): -12.4655 -12.4651 -9.7919 -9.7903 -9.7184 -9.7180 -9.6377 -9.6349 -6.3641 -6.3611 -2.7158 -2.7045 -2.5332 -2.5314 -2.2163 -2.2042 0.3330 0.3333 0.4853 0.4864 0.5718 0.7378 1.0211 1.0799 1.2327 1.3544 1.4252 1.5370 1.8492 1.8786 2.0224 2.0964 4.3173 4.3931 5.5007 5.5333 5.8407 5.8443 6.0460 6.0700 k = 0.0000 0.0000 0.4152 ( 5874 PWs) bands (ev): -12.4608 -12.4604 -9.7971 -9.7955 -9.7207 -9.7203 -9.6471 -9.6443 -6.3472 -6.3444 -2.7224 -2.7112 -2.5281 -2.5263 -2.2016 -2.1896 0.3064 0.3121 0.4961 0.4973 0.5708 0.7370 1.0284 1.0914 1.1889 1.3424 1.4191 1.5143 1.8537 1.9087 2.0292 2.1244 4.3011 4.3765 5.5206 5.5493 5.8381 5.8422 6.0410 6.0648 k = 0.0000 0.0000 0.4360 ( 5874 PWs) bands (ev): -12.4562 -12.4558 -9.8017 -9.8001 -9.7230 -9.7226 -9.6568 -9.6540 -6.3307 -6.3279 -2.7289 -2.7179 -2.5235 -2.5218 -2.1861 -2.1744 0.2767 0.2890 0.5071 0.5075 0.5748 0.7379 1.0298 1.0853 1.1599 1.3294 1.4162 1.4958 1.8615 1.9359 2.0413 2.1528 4.2858 4.3602 5.5403 5.5651 5.8353 5.8402 6.0336 6.0565 k = 0.0000 0.0000 0.4567 ( 5874 PWs) bands (ev): -12.4517 -12.4513 -9.8058 -9.8041 -9.7252 -9.7248 -9.6665 -9.6638 -6.3146 -6.3119 -2.7352 -2.7245 -2.5193 -2.5177 -2.1701 -2.1588 0.2454 0.2644 0.5168 0.5181 0.5829 0.7408 1.0243 1.0546 1.1528 1.3163 1.4163 1.4813 1.8725 1.9594 2.0589 2.1809 4.2716 4.3443 5.5597 5.5805 5.8325 5.8384 6.0239 6.0453 k = 0.0000 0.0000 0.4775 ( 5872 PWs) bands (ev): -12.4473 -12.4469 -9.8091 -9.8075 -9.7273 -9.7269 -9.6764 -9.6737 -6.2991 -6.2965 -2.7412 -2.7309 -2.5155 -2.5140 -2.1538 -2.1429 0.2136 0.2386 0.5255 0.5289 0.5943 0.7457 1.0119 1.0142 1.1525 1.3034 1.4199 1.4713 1.8866 1.9793 2.0814 2.2082 4.2585 4.3287 5.5787 5.5956 5.8296 5.8368 6.0124 6.0318 k = 0.0000 0.0000 0.4983 ( 5874 PWs) bands (ev): -12.4432 -12.4428 -9.8119 -9.8103 -9.7293 -9.7290 -9.6863 -9.6836 -6.2843 -6.2819 -2.7470 -2.7372 -2.5120 -2.5108 -2.1374 -2.1271 0.1824 0.2124 0.5337 0.5392 0.6083 0.7525 0.9731 0.9937 1.1502 1.2893 1.4269 1.4661 1.9031 1.9966 2.1074 2.2340 4.2465 4.3136 5.5974 5.6103 5.8266 5.8355 5.9993 6.0162 k = 0.0000 0.0000 0.5190 ( 5866 PWs) bands (ev): -12.4392 -12.4389 -9.8139 -9.8123 -9.7312 -9.7309 -9.6962 -9.6935 -6.2703 -6.2680 -2.7523 -2.7432 -2.5090 -2.5079 -2.1212 -2.1116 0.1524 0.1860 0.5415 0.5488 0.6240 0.7610 0.9342 0.9714 1.1438 1.2731 1.4368 1.4661 1.9215 2.0121 2.1350 2.2581 4.2357 4.2991 5.6157 5.6248 5.8233 5.8345 5.9849 5.9989 k = 0.0000 0.0000 0.5398 ( 5862 PWs) bands (ev): -12.4355 -12.4352 -9.8153 -9.8137 -9.7330 -9.7326 -9.7058 -9.7033 -6.2572 -6.2552 -2.7573 -2.7489 -2.5063 -2.5054 -2.1054 -2.0966 0.1242 0.1602 0.5489 0.5574 0.6411 0.7712 0.8984 0.9466 1.1335 1.2541 1.4488 1.4705 1.9410 2.0265 2.1631 2.2801 4.2261 4.2853 5.6338 5.6389 5.8199 5.8339 5.9696 5.9803 k = 0.0000 0.0000 0.5606 ( 5872 PWs) bands (ev): -12.4321 -12.4318 -9.8159 -9.8144 -9.7347 -9.7343 -9.7153 -9.7128 -6.2452 -6.2433 -2.7618 -2.7541 -2.5039 -2.5032 -2.0903 -2.0823 0.0985 0.1352 0.5558 0.5650 0.6592 0.7825 0.8666 0.9211 1.1200 1.2325 1.4619 1.4780 1.9609 2.0397 2.1908 2.2996 4.2178 4.2721 5.6515 5.6527 5.8161 5.8336 5.9539 5.9607 k = 0.0000 0.0000 0.5813 ( 5876 PWs) bands (ev): -12.4291 -12.4288 -9.8159 -9.8144 -9.7362 -9.7357 -9.7244 -9.7219 -6.2343 -6.2327 -2.7658 -2.7590 -2.5019 -2.5013 -2.0762 -2.0692 0.0756 0.1115 0.5622 0.5713 0.6778 0.7938 0.8399 0.8963 1.1044 1.2091 1.4754 1.4873 1.9808 2.0516 2.2176 2.3164 4.2109 4.2597 5.6662 5.6691 5.8119 5.8337 5.9380 5.9405 k = 0.0000 0.0000 0.6021 ( 5880 PWs) bands (ev): -12.4264 -12.4261 -9.8152 -9.8137 -9.7378 -9.7371 -9.7330 -9.7304 -6.2247 -6.2233 -2.7693 -2.7633 -2.5001 -2.4997 -2.0634 -2.0572 0.0558 0.0896 0.5678 0.5763 0.6965 0.7995 0.8237 0.8735 1.0879 1.1845 1.4884 1.4973 1.9999 2.0620 2.2428 2.3303 4.2053 4.2481 5.6796 5.6865 5.8073 5.8344 5.9200 5.9223 k = 0.0000 0.0000 0.6228 ( 5884 PWs) bands (ev): -12.4240 -12.4238 -9.8140 -9.8125 -9.7414 -9.7409 -9.7380 -9.7367 -6.2164 -6.2152 -2.7722 -2.7672 -2.4987 -2.4983 -2.0520 -2.0468 0.0393 0.0697 0.5726 0.5800 0.7144 0.7886 0.8283 0.8540 1.0716 1.1593 1.5004 1.5070 2.0178 2.0705 2.2661 2.3411 4.2010 4.2375 5.6927 5.7037 5.8022 5.8356 5.8993 5.9074 k = 0.0000 0.0000 0.6436 ( 5884 PWs) bands (ev): -12.4221 -12.4219 -9.8122 -9.8109 -9.7487 -9.7473 -9.7390 -9.7387 -6.2095 -6.2085 -2.7745 -2.7704 -2.4975 -2.4972 -2.0422 -2.0381 0.0264 0.0523 0.5766 0.5825 0.7302 0.7750 0.8387 0.8393 1.0572 1.1344 1.5108 1.5157 2.0341 2.0769 2.2873 2.3486 4.1983 4.2280 5.7055 5.7207 5.7964 5.8374 5.8788 5.8935 k = 0.0000 0.0000 0.6644 ( 5888 PWs) bands (ev): -12.4205 -12.4204 -9.8102 -9.8090 -9.7550 -9.7537 -9.7397 -9.7396 -6.2040 -6.2032 -2.7762 -2.7731 -2.4965 -2.4964 -2.0343 -2.0312 0.0172 0.0375 0.5797 0.5839 0.7423 0.7645 0.8313 0.8473 1.0465 1.1103 1.5194 1.5228 2.0485 2.0809 2.3059 2.3527 4.1970 4.2196 5.7181 5.7371 5.7905 5.8399 5.8586 5.8810 k = 0.0000 0.0000 0.6851 ( 5888 PWs) bands (ev): -12.4194 -12.4193 -9.8081 -9.8072 -9.7600 -9.7590 -9.7403 -9.7402 -6.2000 -6.1995 -2.7773 -2.7752 -2.4959 -2.4958 -2.0284 -2.0263 0.0117 0.0256 0.5819 0.5846 0.7489 0.7574 0.8312 0.8517 1.0415 1.0880 1.5258 1.5280 2.0605 2.0823 2.3217 2.3533 4.1971 4.2124 5.7302 5.7511 5.7860 5.8389 5.8435 5.8702 k = 0.0000 0.0000 0.7059 ( 5890 PWs) bands (ev): -12.4187 -12.4187 -9.8065 -9.8059 -9.7633 -9.7627 -9.7406 -9.7406 -6.1975 -6.1973 -2.7777 -2.7767 -2.4955 -2.4955 -2.0246 -2.0236 0.0098 0.0169 0.5834 0.5847 0.7510 0.7534 0.8371 0.8507 1.0438 1.0685 1.5300 1.5310 2.0700 2.0810 2.3345 2.3504 4.1988 4.2065 5.7415 5.7566 5.7892 5.8200 5.8480 5.8612 k = 0.0000 0.0000 0.7266 ( 5878 PWs) bands (ev): -12.4185 -12.4185 -9.8056 -9.8056 -9.7642 -9.7642 -9.7407 -9.7407 -6.1966 -6.1966 -2.7775 -2.7775 -2.4953 -2.4953 -2.0230 -2.0230 0.0116 0.0116 0.5843 0.5843 0.7517 0.7517 0.8450 0.8450 1.0532 1.0532 1.5317 1.5317 2.0769 2.0769 2.3442 2.3442 4.2019 4.2019 5.7513 5.7513 5.8026 5.8026 5.8538 5.8538 k = 0.0000 0.0000 0.7266 ( 5878 PWs) bands (ev): -12.4185 -12.4185 -9.8056 -9.8056 -9.7642 -9.7642 -9.7407 -9.7407 -6.1966 -6.1966 -2.7775 -2.7775 -2.4953 -2.4953 -2.0230 -2.0230 0.0116 0.0116 0.5843 0.5843 0.7517 0.7517 0.8450 0.8450 1.0532 1.0532 1.5317 1.5317 2.0769 2.0769 2.3442 2.3442 4.2019 4.2019 5.7513 5.7513 5.8026 5.8026 5.8538 5.8538 k =-0.0141 0.0148 0.7266 ( 5884 PWs) bands (ev): -12.4184 -12.4184 -9.8055 -9.8055 -9.7666 -9.7653 -9.7400 -9.7386 -6.1964 -6.1960 -2.7780 -2.7751 -2.4951 -2.4946 -2.0232 -2.0228 0.0055 0.0151 0.5643 0.5970 0.7362 0.7544 0.8435 0.8559 1.0429 1.0723 1.5198 1.5435 2.0715 2.0832 2.3385 2.3487 4.1996 4.2008 5.7331 5.7698 5.7962 5.8093 5.8378 5.8737 k =-0.0281 0.0296 0.7266 ( 5902 PWs) bands (ev): -12.4182 -12.4182 -9.8052 -9.8051 -9.7715 -9.7695 -9.7373 -9.7351 -6.1954 -6.1946 -2.7766 -2.7708 -2.4938 -2.4930 -2.0234 -2.0227 -0.0031 0.0159 0.5396 0.5984 0.7202 0.7387 0.8576 0.8658 1.0439 1.0974 1.5079 1.5552 2.0672 2.0905 2.3319 2.3522 4.1938 4.1963 5.7159 5.7807 5.7959 5.8165 5.8278 5.8963 k =-0.0422 0.0445 0.7266 ( 5890 PWs) bands (ev): -12.4179 -12.4178 -9.8045 -9.8044 -9.7777 -9.7754 -9.7336 -9.7310 -6.1936 -6.1924 -2.7732 -2.7645 -2.4916 -2.4904 -2.0236 -2.0225 -0.0141 0.0139 0.5115 0.5851 0.7102 0.7128 0.8713 0.8800 1.0559 1.1262 1.4962 1.5666 2.0642 2.0984 2.3244 2.3545 4.1847 4.1884 5.6998 5.7722 5.8088 5.8248 5.8286 5.9212 k =-0.0562 0.0593 0.7266 ( 5882 PWs) bands (ev): -12.4174 -12.4173 -9.8037 -9.8035 -9.7847 -9.7823 -9.7298 -9.7270 -6.1910 -6.1895 -2.7679 -2.7563 -2.4885 -2.4868 -2.0239 -2.0224 -0.0272 0.0090 0.4810 0.5589 0.6834 0.7051 0.8744 0.9050 1.0760 1.1571 1.4845 1.5778 2.0623 2.1068 2.3162 2.3557 4.1723 4.1773 5.6848 5.7596 5.8136 5.8340 5.8461 5.9481 k =-0.0703 0.0741 0.7266 ( 5882 PWs) bands (ev): -12.4168 -12.4166 -9.8026 -9.8023 -9.7923 -9.7898 -9.7263 -9.7234 -6.1877 -6.1858 -2.7608 -2.7463 -2.4844 -2.4823 -2.0241 -2.0223 -0.0423 0.0013 0.4484 0.5246 0.6532 0.7009 0.8779 0.9305 1.1007 1.1887 1.4732 1.5885 2.0617 2.1155 2.3078 2.3559 4.1568 4.1631 5.6710 5.7466 5.8166 5.8443 5.8702 5.9768 k =-0.0843 0.0889 0.7266 ( 5878 PWs) bands (ev): -12.4160 -12.4158 -9.8018 -9.8010 -9.8002 -9.7973 -9.7230 -9.7200 -6.1836 -6.1814 -2.7519 -2.7345 -2.4794 -2.4770 -2.0244 -2.0221 -0.0591 -0.0092 0.4142 0.4859 0.6237 0.6949 0.8832 0.9558 1.1273 1.2201 1.4622 1.5988 2.0623 2.1241 2.2993 2.3552 4.1383 4.1461 5.6586 5.7340 5.8210 5.8554 5.8968 6.0071 k =-0.0984 0.1037 0.7266 ( 5878 PWs) bands (ev): -12.4152 -12.4150 -9.8086 -9.8068 -9.7993 -9.7990 -9.7202 -9.7172 -6.1789 -6.1764 -2.7413 -2.7210 -2.4735 -2.4707 -2.0247 -2.0219 -0.0775 -0.0224 0.3786 0.4447 0.5956 0.6866 0.8905 0.9804 1.1542 1.2505 1.4517 1.6086 2.0641 2.1321 2.2915 2.3538 4.1171 4.1264 5.6474 5.7223 5.8270 5.8674 5.9252 6.0390 k =-0.1124 0.1185 0.7266 ( 5882 PWs) bands (ev): -12.4142 -12.4140 -9.8172 -9.8153 -9.7974 -9.7974 -9.7178 -9.7147 -6.1736 -6.1708 -2.7291 -2.7058 -2.4667 -2.4637 -2.0250 -2.0216 -0.0971 -0.0380 0.3418 0.4021 0.5693 0.6763 0.8992 1.0040 1.1802 1.2792 1.4419 1.6177 2.0671 2.1391 2.2848 2.3517 4.0934 4.1041 5.6378 5.7117 5.8344 5.8801 5.9551 6.0721 k =-0.1265 0.1334 0.7266 ( 5884 PWs) bands (ev): -12.4131 -12.4128 -9.8260 -9.8241 -9.7955 -9.7954 -9.7158 -9.7128 -6.1678 -6.1647 -2.7153 -2.6890 -2.4592 -2.4558 -2.0253 -2.0213 -0.1177 -0.0557 0.3042 0.3589 0.5450 0.6644 0.9088 1.0265 1.2047 1.3056 1.4330 1.6261 2.0712 2.1444 2.2801 2.3492 4.0673 4.0797 5.6298 5.7024 5.8432 5.8932 5.9864 6.1063 k =-0.1405 0.1482 0.7266 ( 5880 PWs) bands (ev): -12.4119 -12.4116 -9.8350 -9.8331 -9.7933 -9.7931 -9.7143 -9.7112 -6.1615 -6.1581 -2.7000 -2.6708 -2.4508 -2.4473 -2.0255 -2.0208 -0.1390 -0.0753 0.2660 0.3157 0.5227 0.6514 0.9185 1.0477 1.2272 1.3290 1.4255 1.6338 2.0762 2.1474 2.2781 2.3465 4.0393 4.0532 5.6237 5.6946 5.8529 5.9066 6.0189 6.1414 k =-0.1546 0.1630 0.7266 ( 5874 PWs) bands (ev): -12.4106 -12.4103 -9.8440 -9.8422 -9.7909 -9.7907 -9.7132 -9.7101 -6.1548 -6.1511 -2.6834 -2.6512 -2.4418 -2.4381 -2.0257 -2.0202 -0.1608 -0.0964 0.2275 0.2728 0.5022 0.6375 0.9282 1.0672 1.2473 1.3482 1.4204 1.6406 2.0821 2.1478 2.2793 2.3437 4.0094 4.0249 5.6195 5.6883 5.8636 5.9201 6.0525 6.1772 k =-0.1686 0.1778 0.7266 ( 5886 PWs) bands (ev): -12.4093 -12.4090 -9.8531 -9.8513 -9.7884 -9.7882 -9.7125 -9.7095 -6.1478 -6.1439 -2.6655 -2.6303 -2.4321 -2.4283 -2.0258 -2.0194 -0.1828 -0.1185 0.1890 0.2306 0.4833 0.6226 0.9376 1.0848 1.2650 1.3615 1.4192 1.6466 2.0887 2.1456 2.2836 2.3412 3.9781 3.9950 5.6174 5.6838 5.8748 5.9335 6.0870 6.2132 k =-0.1827 0.1926 0.7266 ( 5892 PWs) bands (ev): -12.4079 -12.4075 -9.8622 -9.8605 -9.7857 -9.7855 -9.7122 -9.7092 -6.1405 -6.1364 -2.6466 -2.6083 -2.4219 -2.4181 -2.0258 -2.0184 -0.2047 -0.1414 0.1509 0.1894 0.4657 0.6069 0.9466 1.1003 1.2800 1.3676 1.4235 1.6516 2.0958 2.1416 2.2905 2.3391 3.9454 3.9638 5.6176 5.6811 5.8865 5.9465 6.1220 6.2493 k =-0.1967 0.2074 0.7266 ( 5884 PWs) bands (ev): -12.4064 -12.4060 -9.8712 -9.8696 -9.7829 -9.7827 -9.7122 -9.7092 -6.1330 -6.1287 -2.6267 -2.5853 -2.4111 -2.4074 -2.0256 -2.0171 -0.2265 -0.1646 0.1134 0.1496 0.4493 0.5902 0.9551 1.1134 1.2923 1.3680 1.4320 1.6556 2.1034 2.1364 2.2995 2.3375 3.9118 3.9315 5.6202 5.6803 5.8984 5.9590 6.1576 6.2852 k =-0.2108 0.2223 0.7266 ( 5876 PWs) bands (ev): -12.4049 -12.4045 -9.8801 -9.8786 -9.7800 -9.7798 -9.7126 -9.7097 -6.1253 -6.1210 -2.6060 -2.5615 -2.4000 -2.3965 -2.0254 -2.0156 -0.2479 -0.1878 0.0769 0.1114 0.4336 0.5725 0.9631 1.1236 1.3020 1.3655 1.4419 1.6586 2.1111 2.1308 2.3100 2.3367 3.8774 3.8983 5.6253 5.6816 5.9103 5.9708 6.1933 6.3206 k =-0.2248 0.2371 0.7266 ( 5880 PWs) bands (ev): -12.4033 -12.4029 -9.8889 -9.8875 -9.7771 -9.7768 -9.7133 -9.7104 -6.1177 -6.1132 -2.5846 -2.5371 -2.3886 -2.3854 -2.0249 -2.0137 -0.2688 -0.2109 0.0417 0.0751 0.4185 0.5537 0.9706 1.1309 1.3092 1.3620 1.4516 1.6604 2.1189 2.1252 2.3214 2.3369 3.8426 3.8643 5.6328 5.6848 5.9221 5.9817 6.2289 6.3553 k =-0.2248 0.2371 0.7266 ( 5880 PWs) bands (ev): -12.4033 -12.4029 -9.8889 -9.8875 -9.7771 -9.7768 -9.7133 -9.7104 -6.1177 -6.1132 -2.5846 -2.5371 -2.3886 -2.3854 -2.0249 -2.0137 -0.2688 -0.2109 0.0417 0.0751 0.4185 0.5537 0.9706 1.1309 1.3092 1.3620 1.4516 1.6604 2.1189 2.1252 2.3214 2.3369 3.8426 3.8643 5.6328 5.6848 5.9221 5.9817 6.2289 6.3553 k =-0.2346 0.2474 0.7124 ( 5878 PWs) bands (ev): -12.4023 -12.4019 -9.8948 -9.8935 -9.7750 -9.7748 -9.7136 -9.7108 -6.1126 -6.1081 -2.5692 -2.5196 -2.3813 -2.3771 -2.0251 -2.0126 -0.2824 -0.2261 0.0177 0.0510 0.4088 0.5405 0.9758 1.1352 1.3129 1.3593 1.4573 1.6611 2.1206 2.1244 2.3256 2.3409 3.8181 3.8408 5.6395 5.6884 5.9297 5.9886 6.2536 6.3790 k =-0.2445 0.2578 0.6981 ( 5874 PWs) bands (ev): -12.4014 -12.4010 -9.9004 -9.8992 -9.7732 -9.7729 -9.7137 -9.7109 -6.1081 -6.1036 -2.5536 -2.5020 -2.3751 -2.3683 -2.0263 -2.0122 -0.2943 -0.2398 -0.0060 0.0283 0.4008 0.5277 0.9812 1.1396 1.3155 1.3566 1.4612 1.6610 2.1162 2.1285 2.3234 2.3505 3.7939 3.8179 5.6474 5.6932 5.9361 5.9947 6.2777 6.4020 k =-0.2543 0.2682 0.6838 ( 5876 PWs) bands (ev): -12.4006 -12.4002 -9.9057 -9.9045 -9.7715 -9.7712 -9.7134 -9.7107 -6.1042 -6.0996 -2.5379 -2.4843 -2.3699 -2.3593 -2.0286 -2.0124 -0.3046 -0.2519 -0.0293 0.0068 0.3941 0.5156 0.9869 1.1438 1.3172 1.3543 1.4633 1.6601 2.1117 2.1319 2.3193 2.3612 3.7702 3.7960 5.6563 5.6989 5.9412 5.9999 6.3012 6.4240 k =-0.2641 0.2785 0.6695 ( 5876 PWs) bands (ev): -12.4000 -12.3995 -9.9106 -9.9094 -9.7702 -9.7698 -9.7127 -9.7102 -6.1007 -6.0961 -2.5221 -2.4666 -2.3654 -2.3506 -2.0318 -2.0131 -0.3134 -0.2624 -0.0520 -0.0132 0.3887 0.5041 0.9930 1.1473 1.3183 1.3528 1.4641 1.6582 2.1075 2.1344 2.3146 2.3718 3.7473 3.7751 5.6661 5.7054 5.9450 6.0042 6.3237 6.4450 k =-0.2740 0.2889 0.6552 ( 5878 PWs) bands (ev): -12.3994 -12.3990 -9.9151 -9.9140 -9.7691 -9.7687 -9.7118 -9.7094 -6.0978 -6.0930 -2.5064 -2.4493 -2.3619 -2.3422 -2.0358 -2.0143 -0.3206 -0.2712 -0.0738 -0.0319 0.3845 0.4932 0.9995 1.1497 1.3192 1.3523 1.4638 1.6552 2.1036 2.1362 2.3098 2.3819 3.7255 3.7553 5.6763 5.7125 5.9475 6.0076 6.3449 6.4646 k =-0.2838 0.2993 0.6409 ( 5870 PWs) bands (ev): -12.3989 -12.3985 -9.9192 -9.9181 -9.7682 -9.7678 -9.7107 -9.7084 -6.0952 -6.0905 -2.4909 -2.4324 -2.3594 -2.3343 -2.0406 -2.0157 -0.3265 -0.2785 -0.0945 -0.0490 0.3812 0.4831 1.0064 1.1505 1.3201 1.3529 1.4628 1.6509 2.1004 2.1371 2.3050 2.3913 3.7051 3.7370 5.6870 5.7199 5.9486 6.0101 6.3647 6.4828 k =-0.2936 0.3096 0.6267 ( 5869 PWs) bands (ev): -12.3985 -12.3981 -9.9228 -9.9218 -9.7676 -9.7671 -9.7095 -9.7073 -6.0931 -6.0883 -2.4758 -2.4162 -2.3579 -2.3271 -2.0458 -2.0174 -0.3311 -0.2842 -0.1140 -0.0647 0.3788 0.4738 1.0138 1.1495 1.3213 1.3546 1.4616 1.6455 2.0977 2.1374 2.3006 2.3999 3.6864 3.7202 5.6977 5.7273 5.9486 6.0120 6.3828 6.4992 k =-0.3034 0.3200 0.6124 ( 5859 PWs) bands (ev): -12.3982 -12.3978 -9.9260 -9.9250 -9.7672 -9.7666 -9.7081 -9.7061 -6.0913 -6.0865 -2.4612 -2.4010 -2.3576 -2.3206 -2.0514 -2.0193 -0.3345 -0.2883 -0.1319 -0.0787 0.3771 0.4655 1.0216 1.1466 1.3226 1.3574 1.4605 1.6391 2.0956 2.1372 2.2967 2.4076 3.6696 3.7051 5.7081 5.7344 5.9477 6.0132 6.3990 6.5137 k =-0.3133 0.3303 0.5981 ( 5865 PWs) bands (ev): -12.3980 -12.3975 -9.9287 -9.9277 -9.7669 -9.7663 -9.7069 -9.7050 -6.0899 -6.0851 -2.4472 -2.3872 -2.3583 -2.3151 -2.0570 -2.0211 -0.3370 -0.2911 -0.1480 -0.0909 0.3759 0.4581 1.0296 1.1421 1.3241 1.3608 1.4597 1.6321 2.0941 2.1365 2.2933 2.4143 3.6549 3.6920 5.7180 5.7409 5.9460 6.0138 6.4130 6.5262 k =-0.3231 0.3407 0.5838 ( 5869 PWs) bands (ev): -12.3978 -12.3973 -9.9309 -9.9300 -9.7667 -9.7661 -9.7057 -9.7039 -6.0888 -6.0839 -2.4340 -2.3755 -2.3598 -2.3106 -2.0622 -2.0228 -0.3388 -0.2927 -0.1621 -0.1012 0.3752 0.4518 1.0379 1.1363 1.3254 1.3644 1.4595 1.6250 2.0931 2.1356 2.2905 2.4198 3.6426 3.6811 5.7269 5.7467 5.9439 6.0141 6.4248 6.5367 k =-0.3329 0.3511 0.5695 ( 5872 PWs) bands (ev): -12.3976 -12.3972 -9.9327 -9.9318 -9.7667 -9.7660 -9.7048 -9.7030 -6.0880 -6.0831 -2.4220 -2.3689 -2.3593 -2.3072 -2.0668 -2.0242 -0.3399 -0.2933 -0.1737 -0.1094 0.3748 0.4467 1.0458 1.1298 1.3266 1.3679 1.4599 1.6183 2.0925 2.1347 2.2883 2.4242 3.6329 3.6724 5.7345 5.7513 5.9417 6.0142 6.4341 6.5448 k =-0.3427 0.3614 0.5552 ( 5872 PWs) bands (ev): -12.3975 -12.3971 -9.9339 -9.9330 -9.7666 -9.7660 -9.7041 -9.7024 -6.0874 -6.0825 -2.4113 -2.3706 -2.3539 -2.3050 -2.0704 -2.0253 -0.3405 -0.2933 -0.1825 -0.1154 0.3747 0.4430 1.0530 1.1236 1.3275 1.3707 1.4606 1.6128 2.0921 2.1338 2.2868 2.4274 3.6259 3.6661 5.7404 5.7548 5.9398 6.0141 6.4409 6.5507 k =-0.3526 0.3718 0.5410 ( 5864 PWs) bands (ev): -12.3975 -12.3970 -9.9347 -9.9338 -9.7666 -9.7659 -9.7036 -9.7020 -6.0871 -6.0821 -2.4030 -2.3746 -2.3493 -2.3037 -2.0727 -2.0260 -0.3409 -0.2931 -0.1880 -0.1191 0.3746 0.4407 1.0582 1.1188 1.3280 1.3724 1.4613 1.6091 2.0919 2.1332 2.2859 2.4293 3.6216 3.6623 5.7442 5.7568 5.9386 6.0140 6.4449 6.5543 k =-0.3624 0.3822 0.5267 ( 5856 PWs) bands (ev): -12.3974 -12.3970 -9.9349 -9.9340 -9.7666 -9.7659 -9.7034 -9.7018 -6.0870 -6.0820 -2.3994 -2.3768 -2.3476 -2.3033 -2.0735 -2.0263 -0.3410 -0.2930 -0.1899 -0.1203 0.3746 0.4400 1.0602 1.1170 1.3282 1.3730 1.4616 1.6078 2.0919 2.1330 2.2856 2.4300 3.6202 3.6610 5.7455 5.7575 5.9381 6.0140 6.4463 6.5555 k =-0.3624 0.3822 0.5267 ( 5856 PWs) bands (ev): -12.3974 -12.3970 -9.9349 -9.9340 -9.7666 -9.7659 -9.7034 -9.7018 -6.0870 -6.0820 -2.3994 -2.3768 -2.3476 -2.3033 -2.0735 -2.0263 -0.3410 -0.2930 -0.1899 -0.1203 0.3746 0.4400 1.0602 1.1170 1.3282 1.3730 1.4616 1.6078 2.0919 2.1330 2.2856 2.4300 3.6202 3.6610 5.7455 5.7575 5.9381 6.0140 6.4463 6.5555 k =-0.3523 0.3716 0.5120 ( 5872 PWs) bands (ev): -12.3999 -12.3994 -9.9278 -9.9268 -9.7694 -9.7687 -9.6988 -9.6970 -6.0970 -6.0919 -2.4131 -2.3914 -2.3609 -2.3158 -2.0860 -2.0388 -0.3125 -0.2614 -0.1833 -0.1128 0.3994 0.4706 1.0653 1.1310 1.3358 1.3788 1.4502 1.6045 2.0858 2.1220 2.2623 2.4231 3.6476 3.6919 5.7298 5.7496 5.9242 6.0070 6.4219 6.5368 k =-0.3423 0.3609 0.4974 ( 5866 PWs) bands (ev): -12.4026 -12.4021 -9.9202 -9.9191 -9.7719 -9.7712 -9.6938 -9.6920 -6.1080 -6.1026 -2.4269 -2.4062 -2.3745 -2.3287 -2.0985 -2.0518 -0.2822 -0.2281 -0.1745 -0.1033 0.4243 0.5014 1.0701 1.1452 1.3428 1.3771 1.4453 1.6002 2.0789 2.1098 2.2382 2.4148 3.6756 3.7232 5.7159 5.7435 5.9095 5.9990 6.3970 6.5173 k =-0.3322 0.3503 0.4828 ( 5872 PWs) bands (ev): -12.4055 -12.4050 -9.9123 -9.9112 -9.7742 -9.7734 -9.6887 -9.6867 -6.1199 -6.1143 -2.4408 -2.4212 -2.3883 -2.3420 -2.1109 -2.0651 -0.2502 -0.1936 -0.1632 -0.0912 0.4492 0.5319 1.0744 1.1592 1.3492 1.3659 1.4488 1.5950 2.0711 2.0967 2.2134 2.4049 3.7042 3.7546 5.7041 5.7394 5.8938 5.9897 6.3718 6.4972 k =-0.3221 0.3397 0.4682 ( 5868 PWs) bands (ev): -12.4086 -12.4081 -9.9042 -9.9029 -9.7761 -9.7753 -9.6834 -9.6813 -6.1326 -6.1269 -2.4546 -2.4363 -2.4022 -2.3555 -2.1233 -2.0787 -0.2173 -0.1590 -0.1488 -0.0757 0.4737 0.5620 1.0781 1.1730 1.3481 1.3546 1.4580 1.5891 2.0620 2.0828 2.1883 2.3932 3.7333 3.7861 5.6949 5.7376 5.8773 5.9790 6.3465 6.4766 k =-0.3121 0.3291 0.4535 ( 5866 PWs) bands (ev): -12.4119 -12.4114 -9.8957 -9.8944 -9.7777 -9.7769 -9.6779 -9.6757 -6.1462 -6.1404 -2.4683 -2.4513 -2.4162 -2.3693 -2.1355 -2.0924 -0.1850 -0.1301 -0.1258 -0.0550 0.4977 0.5914 1.0814 1.1863 1.3268 1.3589 1.4702 1.5827 2.0514 2.0683 2.1631 2.3795 3.7630 3.8175 5.6886 5.7381 5.8598 5.9669 6.3212 6.4557 k =-0.3020 0.3185 0.4389 ( 5866 PWs) bands (ev): -12.4155 -12.4149 -9.8870 -9.8856 -9.7788 -9.7780 -9.6723 -9.6700 -6.1606 -6.1547 -2.4818 -2.4661 -2.4300 -2.3831 -2.1474 -2.1062 -0.1556 -0.1048 -0.0966 -0.0271 0.5209 0.6196 1.0843 1.1993 1.3034 1.3619 1.4837 1.5760 2.0393 2.0531 2.1381 2.3635 3.7932 3.8490 5.6851 5.7404 5.8419 5.9534 6.2960 6.4345 k =-0.2919 0.3079 0.4243 ( 5870 PWs) bands (ev): -12.4193 -12.4187 -9.8782 -9.8767 -9.7795 -9.7786 -9.6666 -9.6642 -6.1758 -6.1699 -2.4949 -2.4808 -2.4436 -2.3969 -2.1592 -2.1200 -0.1304 -0.0718 -0.0717 0.0085 0.5429 0.6463 1.0869 1.2119 1.2788 1.3634 1.4981 1.5691 2.0253 2.0376 2.1137 2.3453 3.8241 3.8804 5.6844 5.7436 5.8243 5.9383 6.2712 6.4131 k =-0.2819 0.2972 0.4096 ( 5868 PWs) bands (ev): -12.4232 -12.4226 -9.8691 -9.8675 -9.7797 -9.7788 -9.6608 -9.6583 -6.1917 -6.1858 -2.5077 -2.4951 -2.4570 -2.4107 -2.1706 -2.1337 -0.1078 -0.0496 -0.0330 0.0499 0.5633 0.6707 1.0895 1.2241 1.2537 1.3635 1.5128 1.5621 2.0097 2.0217 2.0901 2.3249 3.8556 3.9120 5.6863 5.7453 5.8094 5.9219 6.2469 6.3916 k =-0.2718 0.2866 0.3950 ( 5870 PWs) bands (ev): -12.4273 -12.4268 -9.8599 -9.8583 -9.7794 -9.7785 -9.6550 -9.6524 -6.2083 -6.2024 -2.5200 -2.5090 -2.4701 -2.4244 -2.1818 -2.1472 -0.0860 -0.0284 0.0094 0.0950 0.5818 0.6923 1.0924 1.2253 1.2395 1.3623 1.5277 1.5550 1.9926 2.0059 2.0676 2.3021 3.8880 3.9437 5.6903 5.7403 5.8021 5.9042 6.2232 6.3701 k =-0.2617 0.2760 0.3804 ( 5870 PWs) bands (ev): -12.4317 -12.4311 -9.8507 -9.8489 -9.7786 -9.7777 -9.6491 -9.6464 -6.2255 -6.2197 -2.5317 -2.5224 -2.4828 -2.4378 -2.1925 -2.1605 -0.0639 -0.0072 0.0540 0.1424 0.5977 0.7102 1.0959 1.2004 1.2518 1.3601 1.5424 1.5480 1.9743 1.9901 2.0463 2.2772 3.9212 3.9759 5.6958 5.7257 5.8052 5.8857 6.2004 6.3485 k =-0.2517 0.2654 0.3657 ( 5870 PWs) bands (ev): -12.4361 -12.4355 -9.8413 -9.8395 -9.7773 -9.7764 -9.6432 -9.6404 -6.2433 -6.2375 -2.5429 -2.5352 -2.4951 -2.4510 -2.2029 -2.1735 -0.0412 0.0144 0.1001 0.1915 0.6108 0.7238 1.0999 1.1745 1.2665 1.3575 1.5409 1.5566 1.9550 1.9747 2.0265 2.2503 3.9554 4.0085 5.7016 5.7046 5.8150 5.8670 6.1784 6.3270 k =-0.2416 0.2548 0.3511 ( 5882 PWs) bands (ev): -12.4407 -12.4402 -9.8320 -9.8301 -9.7755 -9.7746 -9.6373 -9.6344 -6.2615 -6.2557 -2.5534 -2.5475 -2.5070 -2.4639 -2.2129 -2.1861 -0.0178 0.0365 0.1471 0.2416 0.6205 0.7326 1.1041 1.1485 1.2833 1.3556 1.5336 1.5697 1.9350 1.9601 2.0085 2.2217 3.9905 4.0416 5.6804 5.7062 5.8281 5.8493 6.1574 6.3055 k =-0.2315 0.2442 0.3365 ( 5874 PWs) bands (ev): -12.4454 -12.4449 -9.8226 -9.8207 -9.7731 -9.7723 -9.6314 -9.6285 -6.2800 -6.2744 -2.5633 -2.5590 -2.5183 -2.4764 -2.2223 -2.1982 0.0061 0.0593 0.1944 0.2922 0.6266 0.7362 1.1075 1.1229 1.3028 1.3558 1.5261 1.5811 1.9142 1.9467 1.9930 2.1917 4.0266 4.0754 5.6544 5.7070 5.8347 5.8425 6.1373 6.2840 k =-0.2215 0.2335 0.3219 ( 5886 PWs) bands (ev): -12.4503 -12.4497 -9.8133 -9.8113 -9.7703 -9.7695 -9.6256 -9.6226 -6.2988 -6.2933 -2.5725 -2.5699 -2.5292 -2.4886 -2.2313 -2.2099 0.0307 0.0825 0.2417 0.3428 0.6289 0.7348 1.0978 1.1084 1.3253 1.3597 1.5182 1.5903 1.8926 1.9348 1.9806 2.1608 4.0635 4.1099 5.6274 5.7014 5.8256 5.8573 6.1180 6.2626 k =-0.2114 0.2229 0.3072 ( 5886 PWs) bands (ev): -12.4551 -12.4546 -9.8041 -9.8021 -9.7671 -9.7662 -9.6199 -9.6168 -6.3178 -6.3124 -2.5809 -2.5800 -2.5395 -2.5002 -2.2398 -2.2210 0.0556 0.1061 0.2884 0.3929 0.6274 0.7289 1.0734 1.1055 1.3512 1.3687 1.5104 1.5965 1.8702 1.9248 1.9717 2.1298 4.1011 4.1450 5.5997 5.6879 5.8229 5.8716 6.0997 6.2411 k =-0.2013 0.2123 0.2926 ( 5880 PWs) bands (ev): -12.4601 -12.4595 -9.7951 -9.7930 -9.7634 -9.7626 -9.6143 -9.6112 -6.3368 -6.3316 -2.5893 -2.5886 -2.5492 -2.5114 -2.2477 -2.2315 0.0807 0.1299 0.3339 0.4419 0.6225 0.7191 1.0498 1.0977 1.3807 1.3826 1.5032 1.5991 1.8470 1.9166 1.9667 2.0994 4.1392 4.1805 5.5717 5.6678 5.8254 5.8848 6.0820 6.2197 k =-0.1913 0.2017 0.2780 ( 5876 PWs) bands (ev): -12.4650 -12.4645 -9.7861 -9.7840 -9.7594 -9.7585 -9.6088 -9.6056 -6.3558 -6.3508 -2.5978 -2.5957 -2.5583 -2.5221 -2.2551 -2.2415 0.1060 0.1536 0.3776 0.4893 0.6146 0.7063 1.0274 1.0851 1.3993 1.4136 1.4989 1.5980 1.8236 1.9096 1.9655 2.0712 4.1776 4.2163 5.5437 5.6433 5.8306 5.8965 6.0650 6.1984 k =-0.1812 0.1911 0.2633 ( 5876 PWs) bands (ev): -12.4699 -12.4694 -9.7774 -9.7753 -9.7550 -9.7542 -9.6035 -9.6003 -6.3746 -6.3698 -2.6056 -2.6020 -2.5668 -2.5322 -2.2619 -2.2507 0.1311 0.1772 0.4185 0.5343 0.6045 0.6911 1.0064 1.0687 1.4132 1.4493 1.5019 1.5933 1.8007 1.9022 1.9677 2.0472 4.2161 4.2522 5.5158 5.6161 5.8367 5.9063 6.0485 6.1770 k =-0.1711 0.1805 0.2487 ( 5879 PWs) bands (ev): -12.4748 -12.4743 -9.7689 -9.7668 -9.7504 -9.7495 -9.5983 -9.5951 -6.3932 -6.3886 -2.6125 -2.6077 -2.5748 -2.5417 -2.2682 -2.2594 0.1560 0.2002 0.4555 0.5756 0.5933 0.6749 0.9873 1.0498 1.4179 1.4862 1.5172 1.5869 1.7792 1.8917 1.9730 2.0301 4.2541 4.2877 5.4884 5.5874 5.8425 5.9138 6.0325 6.1558 k =-0.1611 0.1699 0.2341 ( 5879 PWs) bands (ev): -12.4796 -12.4791 -9.7607 -9.7587 -9.7455 -9.7446 -9.5933 -9.5901 -6.4114 -6.4070 -2.6187 -2.6127 -2.5821 -2.5507 -2.2740 -2.2673 0.1803 0.2226 0.4865 0.5829 0.6102 0.6607 0.9705 1.0297 1.4136 1.5179 1.5426 1.5851 1.7609 1.8761 1.9810 2.0219 4.2915 4.3226 5.4616 5.5581 5.8474 5.9189 6.0170 6.1346 k =-0.1510 0.1592 0.2194 ( 5883 PWs) bands (ev): -12.4843 -12.4838 -9.7528 -9.7508 -9.7405 -9.7396 -9.5885 -9.5854 -6.4291 -6.4250 -2.6242 -2.6172 -2.5887 -2.5591 -2.2792 -2.2745 0.2039 0.2439 0.5067 0.5781 0.6220 0.6638 0.9566 1.0099 1.4044 1.5276 1.5707 1.6049 1.7487 1.8557 1.9912 2.0221 4.3277 4.3564 5.4356 5.5287 5.8511 5.9217 6.0020 6.1135 k =-0.1409 0.1486 0.2048 ( 5881 PWs) bands (ev): -12.4888 -12.4884 -9.7452 -9.7433 -9.7354 -9.7344 -9.5839 -9.5809 -6.4463 -6.4424 -2.6290 -2.6212 -2.5947 -2.5669 -2.2839 -2.2810 0.2265 0.2638 0.5108 0.5839 0.6092 0.6858 0.9463 0.9922 1.3930 1.5171 1.5934 1.6443 1.7477 1.8324 2.0032 2.0286 4.3623 4.3887 5.4106 5.4996 5.8536 5.9223 5.9874 6.0927 k =-0.1309 0.1380 0.1902 ( 5887 PWs) bands (ev): -12.4932 -12.4928 -9.7380 -9.7362 -9.7302 -9.7292 -9.5796 -9.5766 -6.4628 -6.4591 -2.6332 -2.6247 -2.6001 -2.5741 -2.2881 -2.2869 0.2479 0.2820 0.5029 0.5922 0.5964 0.7054 0.9400 0.9781 1.3808 1.4997 1.6041 1.6891 1.7630 1.8090 2.0165 2.0391 4.3948 4.4190 5.3868 5.4712 5.8551 5.9210 5.9732 6.0722 k =-0.1208 0.1274 0.1756 ( 5883 PWs) bands (ev): -12.4974 -12.4971 -9.7311 -9.7296 -9.7251 -9.7240 -9.5755 -9.5726 -6.4785 -6.4751 -2.6368 -2.6277 -2.6048 -2.5806 -2.2920 -2.2918 0.2677 0.2981 0.4907 0.5753 0.6082 0.7175 0.9381 0.9692 1.3684 1.4798 1.6033 1.7301 1.7920 1.7933 2.0310 2.0519 4.4249 4.4468 5.3644 5.4437 5.8558 5.9182 5.9597 6.0521 k =-0.1107 0.1168 0.1609 ( 5873 PWs) bands (ev): -12.5014 -12.5011 -9.7247 -9.7234 -9.7200 -9.7188 -9.5717 -9.5689 -6.4933 -6.4902 -2.6398 -2.6305 -2.6088 -2.5866 -2.2965 -2.2951 0.2855 0.3116 0.4778 0.5597 0.6164 0.7212 0.9404 0.9662 1.3563 1.4587 1.5963 1.7399 1.8079 1.8322 2.0463 2.0661 4.4521 4.4718 5.3435 5.4173 5.8562 5.9145 5.9468 6.0324 k =-0.1007 0.1062 0.1463 ( 5889 PWs) bands (ev): -12.5051 -12.5048 -9.7188 -9.7177 -9.7152 -9.7138 -9.5681 -9.5655 -6.5072 -6.5043 -2.6424 -2.6330 -2.6122 -2.5919 -2.3004 -2.2980 0.3008 0.3222 0.4662 0.5462 0.6206 0.7172 0.9461 0.9685 1.3448 1.4373 1.5877 1.7233 1.8510 1.8745 2.0621 2.0808 4.4762 4.4936 5.3242 5.3923 5.8566 5.9101 5.9346 6.0134 k =-0.0906 0.0955 0.1317 ( 5885 PWs) bands (ev): -12.5086 -12.5083 -9.7133 -9.7125 -9.7105 -9.7090 -9.5649 -9.5625 -6.5200 -6.5174 -2.6446 -2.6353 -2.6150 -2.5966 -2.3036 -2.3006 0.3130 0.3296 0.4569 0.5352 0.6216 0.7075 0.9545 0.9745 1.3340 1.4162 1.5794 1.7035 1.8975 1.9174 2.0784 2.0955 4.4968 4.5121 5.3067 5.3688 5.8574 5.9058 5.9234 5.9952 k =-0.0805 0.0849 0.1170 ( 5895 PWs) bands (ev): -12.5117 -12.5115 -9.7084 -9.7079 -9.7061 -9.7046 -9.5619 -9.5597 -6.5317 -6.5294 -2.6463 -2.6374 -2.6171 -2.6008 -2.3063 -2.3028 0.3215 0.3338 0.4510 0.5267 0.6201 0.6944 0.9644 0.9823 1.3242 1.3958 1.5725 1.6843 1.9426 1.9585 2.0950 2.1102 4.5140 4.5271 5.2910 5.3470 5.8588 5.9018 5.9132 5.9778 k =-0.0705 0.0743 0.1024 ( 5897 PWs) bands (ev): -12.5146 -12.5143 -9.7040 -9.7037 -9.7020 -9.7005 -9.5593 -9.5573 -6.5422 -6.5402 -2.6478 -2.6394 -2.6188 -2.6044 -2.3084 -2.3048 0.3261 0.3350 0.4491 0.5206 0.6173 0.6796 0.9748 0.9905 1.3154 1.3766 1.5676 1.6666 1.9845 1.9963 2.1122 2.1246 4.5278 4.5388 5.2774 5.3270 5.8611 5.8984 5.9043 5.9615 k =-0.0604 0.0637 0.0878 ( 5897 PWs) bands (ev): -12.5171 -12.5169 -9.7002 -9.7000 -9.6983 -9.6969 -9.5569 -9.5552 -6.5514 -6.5496 -2.6489 -2.6413 -2.6198 -2.6075 -2.3101 -2.3065 0.3273 0.3338 0.4508 0.5163 0.6138 0.6645 0.9850 0.9983 1.3078 1.3589 1.5646 1.6503 2.0218 2.0293 2.1299 2.1389 4.5383 4.5475 5.2659 5.3088 5.8641 5.8957 5.8967 5.9465 k =-0.0503 0.0531 0.0731 ( 5903 PWs) bands (ev): -12.5192 -12.5190 -9.6969 -9.6968 -9.6951 -9.6938 -9.5549 -9.5534 -6.5593 -6.5578 -2.6497 -2.6431 -2.6205 -2.6101 -2.3113 -2.3079 0.3260 0.3311 0.4554 0.5130 0.6104 0.6502 0.9943 1.0051 1.3016 1.3429 1.5636 1.6357 2.0531 2.0565 2.1480 2.1533 4.5461 4.5534 5.2565 5.2927 5.8678 5.8908 5.8938 5.9327 k =-0.0403 0.0425 0.0585 ( 5895 PWs) bands (ev): -12.5209 -12.5208 -9.6942 -9.6942 -9.6923 -9.6913 -9.5532 -9.5520 -6.5657 -6.5646 -2.6502 -2.6447 -2.6207 -2.6124 -2.3122 -2.3092 0.3235 0.3276 0.4618 0.5101 0.6075 0.6374 1.0024 1.0107 1.2969 1.3290 1.5645 1.6225 2.0774 2.0775 2.1656 2.1677 4.5515 4.5571 5.2494 5.2786 5.8719 5.8865 5.8924 5.9205 k =-0.0302 0.0318 0.0439 ( 5903 PWs) bands (ev): -12.5223 -12.5222 -9.6921 -9.6921 -9.6901 -9.6893 -9.5519 -9.5509 -6.5708 -6.5699 -2.6504 -2.6461 -2.6206 -2.6143 -2.3127 -2.3103 0.3209 0.3240 0.4691 0.5067 0.6055 0.6265 1.0091 1.0149 1.2938 1.3173 1.5670 1.6107 2.0930 2.0947 2.1814 2.1814 4.5551 4.5592 5.2447 5.2667 5.8762 5.8840 5.8912 5.9098 k =-0.0201 0.0212 0.0293 ( 5897 PWs) bands (ev): -12.5233 -12.5232 -9.6906 -9.6906 -9.6885 -9.6879 -9.5508 -9.5502 -6.5744 -6.5738 -2.6503 -2.6474 -2.6202 -2.6160 -2.3128 -2.3112 0.3187 0.3209 0.4766 0.5025 0.6046 0.6179 1.0141 1.0178 1.2925 1.3078 1.5710 1.6003 2.1036 2.1057 2.1930 2.1938 4.5574 4.5601 5.2423 5.2571 5.8804 5.8832 5.8899 5.9009 k =-0.0101 0.0106 0.0146 ( 5889 PWs) bands (ev): -12.5239 -12.5239 -9.6897 -9.6897 -9.6874 -9.6872 -9.5502 -9.5498 -6.5765 -6.5762 -2.6500 -2.6485 -2.6195 -2.6174 -2.3127 -2.3119 0.3175 0.3186 0.4841 0.4973 0.6052 0.6116 1.0174 1.0192 1.2931 1.3007 1.5765 1.5911 2.1102 2.1115 2.2009 2.2015 4.5589 4.5602 5.2424 5.2498 5.8841 5.8844 5.8883 5.8938 k = 0.0000 0.0000 0.0000 ( 5899 PWs) bands (ev): -12.5241 -12.5241 -9.6894 -9.6894 -9.6870 -9.6870 -9.5498 -9.5498 -6.5771 -6.5771 -2.6494 -2.6494 -2.6185 -2.6185 -2.3124 -2.3124 0.3175 0.3175 0.4911 0.4911 0.6074 0.6074 1.0191 1.0191 1.2958 1.2958 1.5832 1.5832 2.1128 2.1128 2.2039 2.2039 4.5597 4.5597 5.2449 5.2449 5.8862 5.8862 5.8885 5.8885 k = 0.0000 0.0000 0.0000 ( 5899 PWs) bands (ev): -12.5241 -12.5241 -9.6894 -9.6894 -9.6870 -9.6870 -9.5498 -9.5498 -6.5771 -6.5771 -2.6494 -2.6494 -2.6185 -2.6185 -2.3124 -2.3124 0.3175 0.3175 0.4911 0.4911 0.6074 0.6074 1.0191 1.0191 1.2958 1.2958 1.5832 1.5832 2.1128 2.1128 2.2039 2.2039 4.5597 4.5597 5.2449 5.2449 5.8862 5.8862 5.8885 5.8885 k = 0.0152 0.0144-0.0000 ( 5887 PWs) bands (ev): -12.5238 -12.5238 -9.6895 -9.6895 -9.6871 -9.6871 -9.5509 -9.5509 -6.5758 -6.5758 -2.6486 -2.6486 -2.6178 -2.6178 -2.3117 -2.3117 0.3146 0.3146 0.4736 0.4736 0.6267 0.6267 1.0166 1.0166 1.2984 1.2984 1.5836 1.5836 2.1098 2.1098 2.2025 2.2025 4.5565 4.5565 5.2484 5.2484 5.8809 5.8809 5.8949 5.8949 k = 0.0303 0.0287 0.0000 ( 5887 PWs) bands (ev): -12.5229 -12.5229 -9.6898 -9.6898 -9.6874 -9.6874 -9.5541 -9.5541 -6.5718 -6.5718 -2.6463 -2.6463 -2.6156 -2.6156 -2.3095 -2.3095 0.3051 0.3051 0.4392 0.4392 0.6671 0.6671 1.0093 1.0093 1.3063 1.3063 1.5848 1.5848 2.1007 2.1007 2.1983 2.1983 4.5469 4.5469 5.2588 5.2588 5.8757 5.8757 5.9034 5.9034 k = 0.0455 0.0431 0.0000 ( 5887 PWs) bands (ev): -12.5215 -12.5215 -9.6904 -9.6904 -9.6880 -9.6880 -9.5594 -9.5594 -6.5653 -6.5653 -2.6425 -2.6425 -2.6120 -2.6120 -2.3059 -2.3059 0.2873 0.2873 0.4046 0.4046 0.7133 0.7133 0.9980 0.9980 1.3188 1.3188 1.5867 1.5867 2.0860 2.0860 2.1914 2.1914 4.5310 4.5310 5.2760 5.2760 5.8716 5.8716 5.9130 5.9130 k = 0.0606 0.0575 0.0000 ( 5879 PWs) bands (ev): -12.5195 -12.5195 -9.6912 -9.6912 -9.6888 -9.6888 -9.5667 -9.5667 -6.5563 -6.5563 -2.6372 -2.6372 -2.6070 -2.6070 -2.3008 -2.3008 0.2596 0.2596 0.3762 0.3762 0.7602 0.7602 0.9836 0.9836 1.3355 1.3355 1.5896 1.5896 2.0660 2.0660 2.1818 2.1818 4.5090 4.5090 5.2999 5.2999 5.8686 5.8686 5.9236 5.9236 k = 0.0758 0.0718 0.0000 ( 5895 PWs) bands (ev): -12.5169 -12.5169 -9.6922 -9.6922 -9.6897 -9.6897 -9.5760 -9.5760 -6.5448 -6.5448 -2.6305 -2.6305 -2.6006 -2.6006 -2.2944 -2.2944 0.2232 0.2232 0.3540 0.3540 0.8045 0.8045 0.9682 0.9682 1.3557 1.3557 1.5933 1.5933 2.0411 2.0411 2.1699 2.1699 4.4813 4.4813 5.3300 5.3300 5.8667 5.8667 5.9350 5.9350 k = 0.0909 0.0862-0.0000 ( 5891 PWs) bands (ev): -12.5138 -12.5138 -9.6933 -9.6933 -9.6909 -9.6909 -9.5871 -9.5871 -6.5311 -6.5311 -2.6224 -2.6224 -2.5928 -2.5928 -2.2866 -2.2866 0.1816 0.1816 0.3357 0.3357 0.8408 0.8408 0.9569 0.9569 1.3789 1.3789 1.5979 1.5979 2.0121 2.0121 2.1558 2.1558 4.4481 4.4481 5.3660 5.3660 5.8657 5.8657 5.9471 5.9471 k = 0.1061 0.1006-0.0000 ( 5907 PWs) bands (ev): -12.5102 -12.5102 -9.6947 -9.6947 -9.6923 -9.6923 -9.6000 -9.6000 -6.5152 -6.5152 -2.6130 -2.6130 -2.5836 -2.5836 -2.2774 -2.2774 0.1375 0.1375 0.3188 0.3188 0.8567 0.8567 0.9618 0.9618 1.4044 1.4044 1.6038 1.6038 1.9796 1.9796 2.1401 2.1401 4.4101 4.4101 5.4073 5.4073 5.8656 5.8656 5.9598 5.9598 k = 0.1212 0.1149 0.0000 ( 5899 PWs) bands (ev): -12.5061 -12.5061 -9.6962 -9.6962 -9.6938 -9.6938 -9.6143 -9.6143 -6.4974 -6.4974 -2.6024 -2.6024 -2.5732 -2.5732 -2.2671 -2.2671 0.0928 0.0928 0.3020 0.3020 0.8467 0.8467 0.9883 0.9883 1.4311 1.4311 1.6113 1.6113 1.9444 1.9444 2.1230 2.1230 4.3678 4.3678 5.4535 5.4535 5.8663 5.8663 5.9731 5.9731 k = 0.1364 0.1293 0.0000 ( 5907 PWs) bands (ev): -12.5016 -12.5016 -9.6980 -9.6980 -9.6955 -9.6955 -9.6301 -9.6301 -6.4778 -6.4778 -2.5906 -2.5906 -2.5614 -2.5614 -2.2555 -2.2555 0.0482 0.0482 0.2847 0.2847 0.8226 0.8226 1.0244 1.0244 1.4572 1.4572 1.6212 1.6212 1.9075 1.9075 2.1054 2.1054 4.3217 4.3217 5.5036 5.5036 5.8678 5.8678 5.9867 5.9867 k = 0.1515 0.1437-0.0000 ( 5903 PWs) bands (ev): -12.4966 -12.4966 -9.6998 -9.6998 -9.6973 -9.6973 -9.6471 -9.6471 -6.4566 -6.4566 -2.5778 -2.5778 -2.5485 -2.5485 -2.2429 -2.2429 0.0045 0.0045 0.2668 0.2668 0.7923 0.7923 1.0624 1.0624 1.4801 1.4801 1.6349 1.6349 1.8700 1.8700 2.0879 2.0879 4.2726 4.2726 5.5570 5.5570 5.8700 5.8700 6.0007 6.0007 k = 0.1667 0.1580-0.0000 ( 5915 PWs) bands (ev): -12.4912 -12.4912 -9.7018 -9.7018 -9.6993 -9.6993 -9.6652 -9.6652 -6.4340 -6.4340 -2.5641 -2.5641 -2.5344 -2.5344 -2.2292 -2.2292 -0.0382 -0.0382 0.2480 0.2480 0.7584 0.7584 1.0999 1.0999 1.4966 1.4966 1.6535 1.6535 1.8337 1.8337 2.0713 2.0713 4.2211 4.2211 5.6128 5.6128 5.8729 5.8729 6.0150 6.0150 k = 0.1818 0.1724-0.0000 ( 5895 PWs) bands (ev): -12.4855 -12.4855 -9.7039 -9.7039 -9.7015 -9.7015 -9.6840 -9.6840 -6.4103 -6.4103 -2.5495 -2.5495 -2.5193 -2.5193 -2.2146 -2.2146 -0.0796 -0.0796 0.2285 0.2285 0.7222 0.7222 1.1360 1.1360 1.5041 1.5041 1.6754 1.6754 1.8024 1.8024 2.0565 2.0565 4.1677 4.1677 5.6698 5.6698 5.8767 5.8767 6.0297 6.0297 k = 0.1970 0.1868 0.0000 ( 5887 PWs) bands (ev): -12.4795 -12.4795 -9.7061 -9.7061 -9.7055 -9.7055 -9.7016 -9.7016 -6.3856 -6.3856 -2.5342 -2.5342 -2.5031 -2.5031 -2.1991 -2.1991 -0.1194 -0.1194 0.2082 0.2082 0.6842 0.6842 1.1702 1.1702 1.5019 1.5019 1.6901 1.6901 1.7864 1.7864 2.0445 2.0445 4.1131 4.1131 5.7265 5.7265 5.8817 5.8817 6.0451 6.0451 k = 0.2121 0.2012 0.0000 ( 5890 PWs) bands (ev): -12.4733 -12.4733 -9.7243 -9.7243 -9.7082 -9.7082 -9.7054 -9.7054 -6.3603 -6.3603 -2.5183 -2.5183 -2.4862 -2.4862 -2.1830 -2.1830 -0.1577 -0.1577 0.1873 0.1873 0.6450 0.6450 1.2025 1.2025 1.4908 1.4908 1.6820 1.6820 1.8001 1.8001 2.0363 2.0363 4.0578 4.0578 5.7802 5.7802 5.8893 5.8893 6.0617 6.0617 k = 0.2273 0.2155-0.0000 ( 5890 PWs) bands (ev): -12.4668 -12.4668 -9.7447 -9.7447 -9.7105 -9.7105 -9.7078 -9.7078 -6.3345 -6.3345 -2.5019 -2.5019 -2.4685 -2.4685 -2.1663 -2.1663 -0.1942 -0.1942 0.1659 0.1659 0.6050 0.6050 1.2326 1.2326 1.4723 1.4723 1.6583 1.6583 1.8343 1.8343 2.0326 2.0326 4.0024 4.0024 5.8251 5.8251 5.9035 5.9035 6.0803 6.0803 k = 0.2424 0.2299 0.0000 ( 5890 PWs) bands (ev): -12.4602 -12.4602 -9.7652 -9.7652 -9.7128 -9.7128 -9.7101 -9.7101 -6.3085 -6.3085 -2.4850 -2.4850 -2.4502 -2.4502 -2.1492 -2.1492 -0.2289 -0.2289 0.1441 0.1441 0.5647 0.5647 1.2597 1.2597 1.4488 1.4488 1.6306 1.6306 1.8752 1.8752 2.0342 2.0342 3.9474 3.9474 5.8530 5.8530 5.9299 5.9299 6.1029 6.1029 k = 0.2576 0.2443 0.0000 ( 5874 PWs) bands (ev): -12.4535 -12.4535 -9.7858 -9.7858 -9.7152 -9.7152 -9.7124 -9.7124 -6.2824 -6.2824 -2.4679 -2.4679 -2.4315 -2.4315 -2.1318 -2.1318 -0.2617 -0.2617 0.1220 0.1220 0.5245 0.5245 1.2821 1.2821 1.4238 1.4238 1.6019 1.6019 1.9169 1.9169 2.0421 2.0421 3.8932 3.8932 5.8659 5.8659 5.9636 5.9636 6.1315 6.1315 k = 0.2727 0.2586 0.0000 ( 5874 PWs) bands (ev): -12.4467 -12.4467 -9.8061 -9.8061 -9.7175 -9.7175 -9.7147 -9.7147 -6.2566 -6.2566 -2.4506 -2.4506 -2.4126 -2.4126 -2.1143 -2.1143 -0.2927 -0.2927 0.0996 0.0996 0.4847 0.4847 1.2951 1.2951 1.4039 1.4039 1.5729 1.5729 1.9554 1.9554 2.0579 2.0579 3.8403 3.8403 5.8724 5.8724 5.9936 5.9936 6.1680 6.1680 k = 0.2879 0.2730-0.0000 ( 5874 PWs) bands (ev): -12.4400 -12.4400 -9.8261 -9.8261 -9.7197 -9.7197 -9.7170 -9.7170 -6.2312 -6.2312 -2.4333 -2.4333 -2.3936 -2.3936 -2.0968 -2.0968 -0.3216 -0.3216 0.0772 0.0772 0.4457 0.4457 1.2906 1.2906 1.3984 1.3984 1.5438 1.5438 1.9875 1.9875 2.0832 2.0832 3.7891 3.7891 5.8762 5.8762 6.0162 6.0162 6.2117 6.2117 k = 0.3030 0.2874-0.0000 ( 5870 PWs) bands (ev): -12.4334 -12.4334 -9.8454 -9.8454 -9.7219 -9.7219 -9.7192 -9.7192 -6.2066 -6.2066 -2.4161 -2.4161 -2.3747 -2.3747 -2.0796 -2.0796 -0.3485 -0.3485 0.0547 0.0547 0.4081 0.4081 1.2692 1.2692 1.4078 1.4078 1.5151 1.5151 2.0126 2.0126 2.1171 2.1171 3.7399 3.7399 5.8787 5.8787 6.0323 6.0323 6.2600 6.2600 k = 0.3182 0.3017-0.0000 ( 5874 PWs) bands (ev): -12.4269 -12.4269 -9.8641 -9.8641 -9.7241 -9.7241 -9.7213 -9.7213 -6.1827 -6.1827 -2.3991 -2.3991 -2.3562 -2.3562 -2.0627 -2.0627 -0.3734 -0.3734 0.0325 0.0325 0.3721 0.3721 1.2400 1.2400 1.4229 1.4229 1.4879 1.4879 2.0331 2.0331 2.1561 2.1561 3.6932 3.6932 5.8802 5.8802 6.0434 6.0434 6.3101 6.3101 k = 0.3333 0.3161-0.0000 ( 5886 PWs) bands (ev): -12.4207 -12.4207 -9.8819 -9.8819 -9.7261 -9.7261 -9.7233 -9.7233 -6.1600 -6.1600 -2.3825 -2.3825 -2.3382 -2.3382 -2.0464 -2.0464 -0.3963 -0.3963 0.0106 0.0106 0.3381 0.3381 1.2085 1.2085 1.4327 1.4327 1.4687 1.4687 2.0513 2.0513 2.1967 2.1967 3.6491 3.6491 5.8811 5.8811 6.0513 6.0513 6.3599 6.3599 k = 0.3485 0.3305-0.0000 ( 5878 PWs) bands (ev): -12.4147 -12.4147 -9.8986 -9.8986 -9.7281 -9.7281 -9.7252 -9.7252 -6.1385 -6.1385 -2.3665 -2.3665 -2.3209 -2.3209 -2.0309 -2.0309 -0.4171 -0.4171 -0.0108 -0.0108 0.3063 0.3063 1.1773 1.1773 1.4193 1.4193 1.4736 1.4736 2.0682 2.0682 2.2367 2.2367 3.6080 3.6080 5.8814 5.8814 6.0566 6.0566 6.4081 6.4081 k = 0.3636 0.3448-0.0000 ( 5882 PWs) bands (ev): -12.4091 -12.4091 -9.9142 -9.9142 -9.7299 -9.7299 -9.7270 -9.7270 -6.1185 -6.1185 -2.3512 -2.3512 -2.3045 -2.3045 -2.0162 -2.0162 -0.4358 -0.4358 -0.0315 -0.0315 0.2771 0.2771 1.1474 1.1474 1.3959 1.3959 1.4891 1.4891 2.0843 2.0843 2.2750 2.2750 3.5701 3.5701 5.8813 5.8813 6.0602 6.0602 6.4537 6.4537 k = 0.3788 0.3592 0.0000 ( 5882 PWs) bands (ev): -12.4039 -12.4039 -9.9286 -9.9286 -9.7315 -9.7315 -9.7287 -9.7287 -6.1001 -6.1001 -2.3369 -2.3369 -2.2892 -2.2892 -2.0027 -2.0027 -0.4525 -0.4525 -0.0511 -0.0511 0.2507 0.2507 1.1196 1.1196 1.3721 1.3721 1.5054 1.5054 2.0995 2.0995 2.3109 2.3109 3.5357 3.5357 5.8808 5.8808 6.0624 6.0624 6.4960 6.4960 k = 0.3939 0.3736 0.0000 ( 5890 PWs) bands (ev): -12.3991 -12.3991 -9.9415 -9.9415 -9.7330 -9.7330 -9.7302 -9.7302 -6.0835 -6.0835 -2.3236 -2.3236 -2.2752 -2.2752 -1.9903 -1.9903 -0.4671 -0.4671 -0.0695 -0.0695 0.2271 0.2271 1.0943 1.0943 1.3498 1.3498 1.5207 1.5207 2.1136 2.1136 2.3436 2.3436 3.5050 3.5050 5.8800 5.8800 6.0635 6.0635 6.5344 6.5344 k = 0.4091 0.3879 0.0000 ( 5862 PWs) bands (ev): -12.3948 -12.3948 -9.9529 -9.9529 -9.7343 -9.7343 -9.7315 -9.7315 -6.0687 -6.0687 -2.3116 -2.3116 -2.2627 -2.2627 -1.9794 -1.9794 -0.4797 -0.4797 -0.0862 -0.0862 0.2065 0.2065 1.0718 1.0718 1.3297 1.3297 1.5344 1.5344 2.1264 2.1264 2.3727 2.3727 3.4780 3.4780 5.8792 5.8792 6.0640 6.0640 6.5685 6.5685 k = 0.4242 0.4023 0.0000 ( 5862 PWs) bands (ev): -12.3912 -12.3912 -9.9627 -9.9627 -9.7355 -9.7355 -9.7326 -9.7326 -6.0561 -6.0561 -2.3011 -2.3011 -2.2518 -2.2518 -1.9699 -1.9699 -0.4902 -0.4902 -0.1011 -0.1011 0.1891 0.1891 1.0525 1.0525 1.3121 1.3121 1.5464 1.5464 2.1376 2.1376 2.3980 2.3980 3.4550 3.4550 5.8782 5.8782 6.0639 6.0639 6.5979 6.5979 k = 0.4394 0.4167 0.0000 ( 5850 PWs) bands (ev): -12.3881 -12.3881 -9.9709 -9.9709 -9.7364 -9.7364 -9.7335 -9.7335 -6.0455 -6.0455 -2.2923 -2.2923 -2.2426 -2.2426 -1.9620 -1.9620 -0.4989 -0.4989 -0.1137 -0.1137 0.1748 0.1748 1.0364 1.0364 1.2973 1.2973 1.5563 1.5563 2.1471 2.1471 2.4191 2.4191 3.4361 3.4361 5.8773 5.8773 6.0635 6.0635 6.6223 6.6223 k = 0.4545 0.4310-0.0000 ( 5866 PWs) bands (ev): -12.3857 -12.3857 -9.9773 -9.9773 -9.7372 -9.7372 -9.7343 -9.7343 -6.0373 -6.0373 -2.2852 -2.2852 -2.2354 -2.2354 -1.9558 -1.9558 -0.5055 -0.5055 -0.1238 -0.1238 0.1636 0.1636 1.0238 1.0238 1.2856 1.2856 1.5642 1.5642 2.1547 2.1547 2.4357 2.4357 3.4212 3.4212 5.8765 5.8765 6.0630 6.0630 6.6415 6.6415 k = 0.4697 0.4454-0.0000 ( 5854 PWs) bands (ev): -12.3839 -12.3839 -9.9819 -9.9819 -9.7377 -9.7377 -9.7348 -9.7348 -6.0313 -6.0313 -2.2801 -2.2801 -2.2302 -2.2302 -1.9513 -1.9513 -0.5102 -0.5102 -0.1312 -0.1312 0.1556 0.1556 1.0147 1.0147 1.2771 1.2771 1.5699 1.5699 2.1603 2.1603 2.4477 2.4477 3.4106 3.4106 5.8759 5.8759 6.0625 6.0625 6.6554 6.6554 k = 0.4848 0.4598 0.0000 ( 5886 PWs) bands (ev): -12.3829 -12.3829 -9.9847 -9.9847 -9.7381 -9.7381 -9.7352 -9.7352 -6.0277 -6.0277 -2.2769 -2.2769 -2.2270 -2.2270 -1.9486 -1.9486 -0.5131 -0.5131 -0.1357 -0.1357 0.1508 0.1508 1.0092 1.0092 1.2720 1.2720 1.5733 1.5733 2.1637 2.1637 2.4550 2.4550 3.4042 3.4042 5.8754 5.8754 6.0621 6.0621 6.6637 6.6637 k = 0.5000 0.4741 0.0000 ( 5882 PWs) bands (ev): -12.3825 -12.3825 -9.9857 -9.9857 -9.7382 -9.7382 -9.7353 -9.7353 -6.0265 -6.0265 -2.2759 -2.2759 -2.2260 -2.2260 -1.9477 -1.9477 -0.5140 -0.5140 -0.1372 -0.1372 0.1492 0.1492 1.0073 1.0073 1.2703 1.2703 1.5744 1.5744 2.1648 2.1648 2.4574 2.4574 3.4021 3.4021 5.8753 5.8753 6.0620 6.0620 6.6665 6.6665 k = 0.5000 0.4741 0.0000 ( 5882 PWs) bands (ev): -12.3825 -12.3825 -9.9857 -9.9857 -9.7382 -9.7382 -9.7353 -9.7353 -6.0265 -6.0265 -2.2759 -2.2759 -2.2260 -2.2260 -1.9477 -1.9477 -0.5140 -0.5140 -0.1372 -0.1372 0.1492 0.1492 1.0073 1.0073 1.2703 1.2703 1.5744 1.5744 2.1648 2.1648 2.4574 2.4574 3.4021 3.4021 5.8753 5.8753 6.0620 6.0620 6.6665 6.6665 k = 0.4902 0.4845 0.0143 ( 5866 PWs) bands (ev): -12.3826 -12.3825 -9.9854 -9.9853 -9.7382 -9.7381 -9.7353 -9.7352 -6.0270 -6.0265 -2.2785 -2.2745 -2.2293 -2.2238 -1.9510 -1.9456 -0.5147 -0.5113 -0.1425 -0.1334 0.1499 0.1525 1.0074 1.0082 1.2690 1.2725 1.5708 1.5781 2.1605 2.1685 2.4543 2.4595 3.4026 3.4045 5.8719 5.8775 6.0599 6.0626 6.6610 6.6701 k = 0.4803 0.4949 0.0286 ( 5868 PWs) bands (ev): -12.3828 -12.3827 -9.9846 -9.9845 -9.7385 -9.7383 -9.7353 -9.7349 -6.0279 -6.0271 -2.2824 -2.2744 -2.2339 -2.2230 -1.9555 -1.9448 -0.5135 -0.5067 -0.1489 -0.1311 0.1545 0.1598 1.0084 1.0101 1.2687 1.2756 1.5671 1.5819 2.1559 2.1716 2.4500 2.4606 3.4059 3.4099 5.8673 5.8782 6.0563 6.0619 6.6536 6.6718 k = 0.4705 0.5052 0.0428 ( 5872 PWs) bands (ev): -12.3832 -12.3831 -9.9832 -9.9831 -9.7392 -9.7389 -9.7348 -9.7343 -6.0294 -6.0281 -2.2874 -2.2756 -2.2395 -2.2234 -1.9612 -1.9454 -0.5103 -0.5001 -0.1561 -0.1302 0.1625 0.1710 1.0102 1.0130 1.2693 1.2797 1.5631 1.5859 2.1508 2.1741 2.4445 2.4608 3.4121 3.4181 5.8616 5.8773 6.0512 6.0600 6.6444 6.6716 k = 0.4607 0.5156 0.0571 ( 5872 PWs) bands (ev): -12.3837 -12.3835 -9.9813 -9.9811 -9.7405 -9.7401 -9.7337 -9.7331 -6.0314 -6.0297 -2.2935 -2.2783 -2.2461 -2.2252 -1.9680 -1.9472 -0.5052 -0.4914 -0.1637 -0.1304 0.1735 0.1857 1.0127 1.0172 1.2709 1.2847 1.5588 1.5900 2.1456 2.1757 2.4375 2.4604 3.4210 3.4292 5.8550 5.8745 6.0447 6.0572 6.6334 6.6694 k = 0.4509 0.5260 0.0714 ( 5876 PWs) bands (ev): -12.3843 -12.3841 -9.9789 -9.9786 -9.7421 -9.7417 -9.7322 -9.7315 -6.0339 -6.0319 -2.3006 -2.2824 -2.2536 -2.2282 -1.9758 -1.9503 -0.4980 -0.4808 -0.1712 -0.1313 0.1871 0.2035 1.0158 1.0224 1.2733 1.2906 1.5538 1.5941 2.1401 2.1765 2.4292 2.4593 3.4324 3.4431 5.8474 5.8695 6.0370 6.0537 6.6207 6.6653 k = 0.4410 0.5363 0.0857 ( 5878 PWs) bands (ev): -12.3851 -12.3849 -9.9760 -9.9756 -9.7442 -9.7437 -9.7303 -9.7296 -6.0371 -6.0346 -2.3087 -2.2880 -2.2619 -2.2325 -1.9844 -1.9547 -0.4888 -0.4682 -0.1783 -0.1325 0.2029 0.2240 1.0196 1.0289 1.2767 1.2974 1.5480 1.5982 2.1346 2.1763 2.4193 2.4578 3.4463 3.4596 5.8390 5.8624 6.0283 6.0498 6.6064 6.6594 k = 0.4312 0.5467 0.1000 ( 5884 PWs) bands (ev): -12.3860 -12.3858 -9.9725 -9.9721 -9.7465 -9.7460 -9.7281 -9.7272 -6.0408 -6.0380 -2.3177 -2.2952 -2.2707 -2.2379 -1.9939 -1.9603 -0.4776 -0.4535 -0.1847 -0.1337 0.2205 0.2466 1.0238 1.0365 1.2810 1.3051 1.5413 1.6020 2.1291 2.1751 2.4079 2.4558 3.4623 3.4785 5.8297 5.8529 6.0187 6.0458 6.5905 6.6517 k = 0.4214 0.5571 0.1143 ( 5884 PWs) bands (ev): -12.3871 -12.3868 -9.9685 -9.9680 -9.7491 -9.7486 -9.7255 -9.7245 -6.0452 -6.0420 -2.3275 -2.3037 -2.2801 -2.2445 -2.0040 -1.9670 -0.4644 -0.4368 -0.1899 -0.1346 0.2397 0.2710 1.0285 1.0453 1.2861 1.3136 1.5333 1.6054 2.1236 2.1728 2.3949 2.4535 3.4804 3.4997 5.8198 5.8412 6.0085 6.0418 6.5732 6.6422 k = 0.4115 0.5674 0.1285 ( 5878 PWs) bands (ev): -12.3884 -12.3881 -9.9640 -9.9635 -9.7519 -9.7513 -9.7225 -9.7215 -6.0502 -6.0467 -2.3381 -2.3136 -2.2900 -2.2522 -2.0147 -1.9747 -0.4490 -0.4180 -0.1940 -0.1349 0.2601 0.2970 1.0334 1.0552 1.2920 1.3229 1.5241 1.6081 2.1183 2.1693 2.3803 2.4508 3.5003 3.5230 5.8093 5.8276 5.9978 6.0378 6.5546 6.6312 k = 0.4017 0.5778 0.1428 ( 5876 PWs) bands (ev): -12.3898 -12.3895 -9.9591 -9.9585 -9.7548 -9.7542 -9.7193 -9.7181 -6.0560 -6.0522 -2.3493 -2.3247 -2.3004 -2.2608 -2.0259 -1.9834 -0.4316 -0.3971 -0.1965 -0.1343 0.2816 0.3241 1.0387 1.0661 1.2985 1.3328 1.5136 1.6101 2.1130 2.1645 2.3642 2.4478 3.5218 3.5480 5.7984 5.8123 5.9867 6.0337 6.5349 6.6186 k = 0.3919 0.5881 0.1571 ( 5874 PWs) bands (ev): -12.3915 -12.3911 -9.9537 -9.9530 -9.7578 -9.7572 -9.7157 -9.7144 -6.0626 -6.0584 -2.3612 -2.3367 -2.3114 -2.2703 -2.0375 -1.9930 -0.4121 -0.3741 -0.1975 -0.1328 0.3040 0.3521 1.0441 1.0778 1.3056 1.3431 1.5017 1.6111 2.1079 2.1585 2.3466 2.4443 3.5448 3.5746 5.7874 5.7959 5.9752 6.0295 6.5140 6.6046 k = 0.3821 0.5985 0.1714 ( 5868 PWs) bands (ev): -12.3933 -12.3929 -9.9478 -9.9471 -9.7608 -9.7601 -9.7119 -9.7105 -6.0699 -6.0654 -2.3735 -2.3495 -2.3230 -2.2806 -2.0493 -2.0034 -0.3905 -0.3491 -0.1968 -0.1300 0.3270 0.3809 1.0496 1.0904 1.3130 1.3537 1.4888 1.6111 2.1027 2.1512 2.3275 2.4403 3.5689 3.6025 5.7767 5.7789 5.9633 6.0250 6.4922 6.5893 k = 0.3722 0.6089 0.1857 ( 5864 PWs) bands (ev): -12.3952 -12.3948 -9.9416 -9.9408 -9.7637 -9.7631 -9.7078 -9.7063 -6.0780 -6.0733 -2.3863 -2.3629 -2.3351 -2.2916 -2.0613 -2.0146 -0.3667 -0.3220 -0.1943 -0.1259 0.3506 0.4103 1.0550 1.1034 1.3206 1.3640 1.4751 1.6100 2.0974 2.1427 2.3071 2.4355 3.5941 3.6313 5.7619 5.7666 5.9510 6.0198 6.4696 6.5729 k = 0.3624 0.6192 0.2000 ( 5856 PWs) bands (ev): -12.3974 -12.3970 -9.9349 -9.9340 -9.7666 -9.7659 -9.7034 -9.7018 -6.0870 -6.0820 -2.3994 -2.3768 -2.3476 -2.3033 -2.0735 -2.0263 -0.3410 -0.2930 -0.1899 -0.1203 0.3746 0.4400 1.0602 1.1170 1.3282 1.3730 1.4616 1.6078 2.0919 2.1330 2.2856 2.4300 3.6202 3.6610 5.7455 5.7575 5.9381 6.0140 6.4463 6.5555 k = 0.3624 0.6192 0.2000 ( 5856 PWs) bands (ev): -12.3974 -12.3970 -9.9349 -9.9340 -9.7666 -9.7659 -9.7034 -9.7018 -6.0870 -6.0820 -2.3994 -2.3768 -2.3476 -2.3033 -2.0735 -2.0263 -0.3410 -0.2930 -0.1899 -0.1203 0.3746 0.4400 1.0602 1.1170 1.3282 1.3730 1.4616 1.6078 2.0919 2.1330 2.2856 2.4300 3.6202 3.6610 5.7455 5.7575 5.9381 6.0140 6.4463 6.5555 k = 0.3443 0.6133 0.2081 ( 5864 PWs) bands (ev): -12.3989 -12.3985 -9.9308 -9.9298 -9.7679 -9.7672 -9.7008 -9.6991 -6.0930 -6.0880 -2.4102 -2.3826 -2.3567 -2.3097 -2.0802 -2.0331 -0.3246 -0.2748 -0.1857 -0.1156 0.3884 0.4568 1.0627 1.1254 1.3312 1.3801 1.4542 1.6056 2.0838 2.1302 2.2726 2.4258 3.6365 3.6797 5.7363 5.7529 5.9299 6.0099 6.4317 6.5442 k = 0.3262 0.6074 0.2163 ( 5873 PWs) bands (ev): -12.4008 -12.4003 -9.9262 -9.9252 -9.7687 -9.7678 -9.6980 -9.6962 -6.1004 -6.0953 -2.4253 -2.3862 -2.3689 -2.3154 -2.0863 -2.0397 -0.3062 -0.2546 -0.1794 -0.1089 0.4022 0.4728 1.0641 1.1350 1.3323 1.3884 1.4497 1.6020 2.0678 2.1317 2.2595 2.4204 3.6552 3.7017 5.7271 5.7490 5.9205 6.0046 6.4151 6.5309 k = 0.3080 0.6015 0.2245 ( 5873 PWs) bands (ev): -12.4029 -12.4024 -9.9215 -9.9204 -9.7688 -9.7677 -9.6951 -9.6932 -6.1089 -6.1038 -2.4422 -2.3913 -2.3817 -2.3210 -2.0916 -2.0459 -0.2859 -0.2325 -0.1713 -0.1004 0.4157 0.4877 1.0639 1.1453 1.3335 1.3882 1.4556 1.5971 2.0477 2.1339 2.2473 2.4139 3.6763 3.7266 5.7182 5.7457 5.9099 5.9980 6.3968 6.5159 k = 0.2899 0.5955 0.2326 ( 5874 PWs) bands (ev): -12.4052 -12.4047 -9.9168 -9.9157 -9.7681 -9.7668 -9.6921 -9.6899 -6.1185 -6.1134 -2.4600 -2.4045 -2.3886 -2.3269 -2.0958 -2.0515 -0.2640 -0.2086 -0.1615 -0.0902 0.4291 0.5015 1.0620 1.1557 1.3361 1.3760 1.4735 1.5907 2.0257 2.1343 2.2372 2.4062 3.6997 3.7541 5.7097 5.7432 5.8984 5.9899 6.3770 6.4994 k = 0.2718 0.5896 0.2408 ( 5876 PWs) bands (ev): -12.4077 -12.4072 -9.9123 -9.9112 -9.7665 -9.7650 -9.6889 -9.6866 -6.1288 -6.1238 -2.4780 -2.4223 -2.3926 -2.3333 -2.0989 -2.0564 -0.2408 -0.1834 -0.1501 -0.0786 0.4421 0.5139 1.0582 1.1659 1.3406 1.3564 1.4979 1.5828 2.0031 2.1313 2.2307 2.3976 3.7253 3.7841 5.7018 5.7416 5.8860 5.9800 6.3560 6.4815 k = 0.2537 0.5837 0.2490 ( 5864 PWs) bands (ev): -12.4103 -12.4099 -9.9083 -9.9072 -9.7641 -9.7623 -9.6856 -9.6832 -6.1398 -6.1349 -2.4959 -2.4415 -2.3964 -2.3403 -2.1009 -2.0606 -0.2165 -0.1573 -0.1370 -0.0657 0.4549 0.5251 1.0526 1.1752 1.3324 1.3475 1.5250 1.5735 1.9807 2.1241 2.2283 2.3881 3.7531 3.8160 5.6944 5.7413 5.8730 5.9685 6.3341 6.4624 k = 0.2356 0.5778 0.2571 ( 5868 PWs) bands (ev): -12.4131 -12.4126 -9.9048 -9.9037 -9.7609 -9.7588 -9.6822 -9.6796 -6.1513 -6.1465 -2.5136 -2.4612 -2.4004 -2.3477 -2.1019 -2.0640 -0.1914 -0.1326 -0.1207 -0.0517 0.4675 0.5352 1.0451 1.1831 1.3055 1.3565 1.5529 1.5627 1.9594 2.1132 2.2298 2.3780 3.7827 3.8494 5.6876 5.7422 5.8597 5.9555 6.3115 6.4421 k = 0.2174 0.5718 0.2653 ( 5870 PWs) bands (ev): -12.4158 -12.4154 -9.9019 -9.9008 -9.7569 -9.7546 -9.6788 -9.6760 -6.1630 -6.1585 -2.5307 -2.4811 -2.4045 -2.3556 -2.1020 -2.0668 -0.1659 -0.1139 -0.0969 -0.0368 0.4798 0.5442 1.0360 1.1891 1.2770 1.3671 1.5508 1.5805 1.9397 2.0995 2.2341 2.3675 3.8140 3.8839 5.6812 5.7444 5.8463 5.9412 6.2886 6.4210 k = 0.1993 0.5659 0.2735 ( 5871 PWs) bands (ev): -12.4186 -12.4182 -9.8996 -9.8985 -9.7523 -9.7498 -9.6753 -9.6723 -6.1747 -6.1704 -2.5471 -2.5007 -2.4086 -2.3635 -2.1014 -2.0690 -0.1405 -0.0982 -0.0695 -0.0213 0.4921 0.5524 1.0254 1.1917 1.2488 1.3783 1.5386 1.6067 1.9219 2.0842 2.2401 2.3570 3.8467 3.9189 5.6749 5.7480 5.8332 5.9263 6.2657 6.3989 k = 0.1812 0.5600 0.2816 ( 5873 PWs) bands (ev): -12.4212 -12.4209 -9.8979 -9.8969 -9.7473 -9.7447 -9.6717 -9.6687 -6.1863 -6.1823 -2.5625 -2.5198 -2.4125 -2.3715 -2.1002 -2.0707 -0.1155 -0.0827 -0.0418 -0.0054 0.5042 0.5599 1.0136 1.1854 1.2273 1.3882 1.5278 1.6310 1.9062 2.0679 2.2470 2.3468 3.8804 3.9537 5.6685 5.7526 5.8205 5.9117 6.2429 6.3761 k = 0.1631 0.5540 0.2898 ( 5875 PWs) bands (ev): -12.4238 -12.4234 -9.8966 -9.8957 -9.7422 -9.7395 -9.6680 -9.6650 -6.1975 -6.1938 -2.5769 -2.5381 -2.4162 -2.3792 -2.0985 -2.0720 -0.0914 -0.0673 -0.0148 0.0107 0.5164 0.5670 1.0009 1.1634 1.2201 1.3942 1.5207 1.6526 1.8927 2.0511 2.2543 2.3372 3.9146 3.9879 5.6617 5.7579 5.8079 5.8990 6.2208 6.3526 k = 0.1450 0.5481 0.2980 ( 5870 PWs) bands (ev): -12.4262 -12.4259 -9.8958 -9.8949 -9.7371 -9.7344 -9.6644 -9.6614 -6.2081 -6.2048 -2.5900 -2.5553 -2.4194 -2.3867 -2.0965 -2.0729 -0.0688 -0.0519 0.0107 0.0270 0.5285 0.5739 0.9877 1.1332 1.2205 1.3937 1.5202 1.6710 1.8815 2.0341 2.2616 2.3285 3.9489 4.0205 5.6544 5.7619 5.7967 5.8897 6.1996 6.3285 k = 0.1268 0.5422 0.3061 ( 5873 PWs) bands (ev): -12.4284 -12.4281 -9.8952 -9.8945 -9.7322 -9.7296 -9.6608 -9.6580 -6.2180 -6.2150 -2.6017 -2.5712 -2.4223 -2.3937 -2.0943 -2.0737 -0.0484 -0.0367 0.0339 0.0434 0.5407 0.5806 0.9743 1.1013 1.2232 1.3859 1.5271 1.6853 1.8729 2.0171 2.2685 2.3211 3.9827 4.0510 5.6468 5.7585 5.7921 5.8848 6.1798 6.3040 k = 0.1087 0.5363 0.3143 ( 5875 PWs) bands (ev): -12.4304 -12.4301 -9.8950 -9.8943 -9.7276 -9.7252 -9.6574 -9.6548 -6.2269 -6.2243 -2.6118 -2.5857 -2.4246 -2.4001 -2.0921 -2.0744 -0.0307 -0.0217 0.0532 0.0606 0.5527 0.5871 0.9614 1.0697 1.2268 1.3726 1.5398 1.6950 1.8673 2.0000 2.2749 2.3150 4.0152 4.0784 5.6394 5.7443 5.7976 5.8839 6.1621 6.2793 k = 0.0906 0.5303 0.3225 ( 5873 PWs) bands (ev): -12.4321 -12.4319 -9.8948 -9.8943 -9.7236 -9.7215 -9.6542 -9.6518 -6.2347 -6.2325 -2.6203 -2.5985 -2.4263 -2.4060 -2.0898 -2.0751 -0.0160 -0.0075 0.0689 0.0776 0.5644 0.5934 0.9496 1.0395 1.2315 1.3563 1.5562 1.6992 1.8653 1.9832 2.2806 2.3101 4.0458 4.1021 5.6329 5.7253 5.8079 5.8857 6.1473 6.2546 k = 0.0725 0.5244 0.3307 ( 5871 PWs) bands (ev): -12.4336 -12.4334 -9.8948 -9.8944 -9.7202 -9.7184 -9.6513 -9.6493 -6.2412 -6.2394 -2.6270 -2.6096 -2.4275 -2.4112 -2.0875 -2.0758 -0.0037 0.0046 0.0825 0.0922 0.5755 0.5991 0.9397 1.0114 1.2373 1.3387 1.5744 1.6979 1.8672 1.9665 2.2856 2.3065 4.0736 4.1213 5.6282 5.7051 5.8204 5.8882 6.1364 6.2303 k = 0.0544 0.5185 0.3388 ( 5866 PWs) bands (ev): -12.4347 -12.4346 -9.8948 -9.8945 -9.7175 -9.7160 -9.6488 -9.6473 -6.2464 -6.2450 -2.6319 -2.6188 -2.4279 -2.4157 -2.0854 -2.0767 0.0065 0.0139 0.0941 0.1034 0.5858 0.6038 0.9325 0.9864 1.2444 1.3213 1.5937 1.6914 1.8729 1.9503 2.2897 2.3037 4.0979 4.1353 5.6261 5.6854 5.8340 5.8892 6.1305 6.2068 k = 0.0362 0.5126 0.3470 ( 5869 PWs) bands (ev): -12.4355 -12.4355 -9.8948 -9.8946 -9.7154 -9.7144 -9.6469 -9.6459 -6.2501 -6.2492 -2.6347 -2.6260 -2.4277 -2.4196 -2.0835 -2.0776 0.0144 0.0200 0.1036 0.1108 0.5946 0.6068 0.9292 0.9652 1.2530 1.3046 1.6130 1.6806 1.8815 1.9345 2.2931 2.3016 4.1179 4.1437 5.6271 5.6675 5.8479 5.8874 6.1306 6.1848 k = 0.0181 0.5066 0.3552 ( 5875 PWs) bands (ev): -12.4360 -12.4360 -9.8948 -9.8947 -9.7141 -9.7136 -9.6456 -9.6451 -6.2523 -6.2518 -2.6356 -2.6313 -2.4267 -2.4227 -2.0817 -2.0788 0.0200 0.0230 0.1104 0.1144 0.6014 0.6076 0.9304 0.9485 1.2634 1.2892 1.6320 1.6665 1.8926 1.9194 2.2957 2.2997 4.1330 4.1461 5.6318 5.6522 5.8611 5.8818 6.1369 6.1651 k = 0.0000 0.5007 0.3633 ( 5880 PWs) bands (ev): -12.4362 -12.4362 -9.8948 -9.8948 -9.7134 -9.7134 -9.6450 -9.6450 -6.2528 -6.2528 -2.6345 -2.6345 -2.4251 -2.4251 -2.0801 -2.0801 0.0229 0.0229 0.1142 0.1142 0.6059 0.6059 0.9368 0.9368 1.2754 1.2754 1.6501 1.6501 1.9053 1.9053 2.2979 2.2979 4.1425 4.1425 5.6402 5.6402 5.8728 5.8728 6.1487 6.1487 k = 0.0000 0.5007 0.3633 ( 5880 PWs) bands (ev): -12.4362 -12.4362 -9.8948 -9.8948 -9.7134 -9.7134 -9.6450 -9.6450 -6.2528 -6.2528 -2.6345 -2.6345 -2.4251 -2.4251 -2.0801 -2.0801 0.0229 0.0229 0.1142 0.1142 0.6059 0.6059 0.9368 0.9368 1.2754 1.2754 1.6501 1.6501 1.9053 1.9053 2.2979 2.2979 4.1425 4.1425 5.6402 5.6402 5.8728 5.8728 6.1487 6.1487 k = 0.0100 0.4902 0.3779 ( 5878 PWs) bands (ev): -12.4361 -12.4361 -9.8946 -9.8945 -9.7137 -9.7137 -9.6453 -9.6452 -6.2526 -6.2526 -2.6347 -2.6343 -2.4255 -2.4252 -2.0813 -2.0805 0.0208 0.0227 0.1163 0.1178 0.6051 0.6067 0.9313 0.9446 1.2698 1.2807 1.6436 1.6557 1.8966 1.9141 2.2965 2.2990 4.1404 4.1422 5.6397 5.6413 5.8728 5.8741 6.1469 6.1490 k = 0.0200 0.4796 0.3924 ( 5882 PWs) bands (ev): -12.4359 -12.4359 -9.8938 -9.8938 -9.7144 -9.7144 -9.6460 -9.6460 -6.2519 -6.2518 -2.6349 -2.6342 -2.4264 -2.4258 -2.0839 -2.0824 0.0168 0.0203 0.1237 0.1268 0.6045 0.6077 0.9282 0.9548 1.2637 1.2857 1.6365 1.6604 1.8880 1.9225 2.2949 2.2997 4.1361 4.1396 5.6399 5.6430 5.8739 5.8766 6.1435 6.1477 k = 0.0300 0.4691 0.4069 ( 5874 PWs) bands (ev): -12.4356 -12.4356 -9.8926 -9.8925 -9.7156 -9.7155 -9.6472 -9.6472 -6.2507 -6.2506 -2.6351 -2.6340 -2.4279 -2.4270 -2.0881 -2.0858 0.0121 0.0171 0.1351 0.1401 0.6039 0.6089 0.9274 0.9671 1.2572 1.2902 1.6289 1.6636 1.8801 1.9305 2.2929 2.3001 4.1297 4.1348 5.6407 5.6454 5.8761 5.8802 6.1386 6.1450 k = 0.0400 0.4585 0.4215 ( 5878 PWs) bands (ev): -12.4351 -12.4351 -9.8909 -9.8908 -9.7172 -9.7172 -9.6489 -9.6488 -6.2491 -6.2489 -2.6352 -2.6339 -2.4299 -2.4287 -2.0936 -2.0906 0.0077 0.0140 0.1496 0.1566 0.6034 0.6105 0.9287 0.9816 1.2501 1.2943 1.6208 1.6650 1.8733 1.9380 2.2908 2.3001 4.1216 4.1281 5.6421 5.6485 5.8789 5.8847 6.1320 6.1408 k = 0.0500 0.4480 0.4360 ( 5866 PWs) bands (ev): -12.4345 -12.4345 -9.8887 -9.8886 -9.7193 -9.7192 -9.6511 -9.6510 -6.2470 -6.2468 -2.6354 -2.6336 -2.4325 -2.4310 -2.1004 -2.0968 0.0044 0.0116 0.1662 0.1756 0.6029 0.6123 0.9320 0.9980 1.2423 1.2979 1.6125 1.6640 1.8682 1.9449 2.2883 2.2997 4.1122 4.1197 5.6441 5.6524 5.8822 5.8897 6.1239 6.1352 k = 0.0600 0.4374 0.4505 ( 5868 PWs) bands (ev): -12.4338 -12.4338 -9.8860 -9.8859 -9.7217 -9.7216 -9.6537 -9.6536 -6.2446 -6.2443 -2.6354 -2.6334 -2.4355 -2.4338 -2.1084 -2.1042 0.0024 0.0104 0.1845 0.1964 0.6025 0.6146 0.9371 1.0162 1.2338 1.3008 1.6039 1.6600 1.8654 1.9511 2.2857 2.2988 4.1018 4.1100 5.6466 5.6569 5.8854 5.8948 6.1141 6.1283 k = 0.0700 0.4269 0.4651 ( 5868 PWs) bands (ev): -12.4330 -12.4330 -9.8829 -9.8828 -9.7245 -9.7244 -9.6568 -9.6567 -6.2417 -6.2415 -2.6353 -2.6330 -2.4391 -2.4371 -2.1175 -2.1127 0.0022 0.0108 0.2041 0.2188 0.6021 0.6173 0.9435 1.0358 1.2245 1.3029 1.5951 1.6529 1.8653 1.9567 2.2828 2.2974 4.0910 4.0995 5.6497 5.6622 5.8883 5.8996 6.1028 6.1200 k = 0.0800 0.4163 0.4796 ( 5866 PWs) bands (ev): -12.4321 -12.4321 -9.8793 -9.8792 -9.7276 -9.7274 -9.6603 -9.6602 -6.2386 -6.2383 -2.6351 -2.6325 -2.4431 -2.4410 -2.1275 -2.1222 0.0038 0.0128 0.2246 0.2423 0.6020 0.6206 0.9509 1.0565 1.2144 1.3041 1.5864 1.6424 1.8680 1.9618 2.2796 2.2954 4.0802 4.0887 5.6534 5.6683 5.8904 5.9037 6.0901 6.1105 k = 0.0900 0.4058 0.4941 ( 5872 PWs) bands (ev): -12.4311 -12.4311 -9.8753 -9.8752 -9.7309 -9.7307 -9.6643 -9.6641 -6.2352 -6.2349 -2.6347 -2.6317 -2.4477 -2.4454 -2.1383 -2.1325 0.0073 0.0166 0.2457 0.2668 0.6022 0.6246 0.9589 1.0780 1.2036 1.3043 1.5777 1.6288 1.8733 1.9663 2.2761 2.2928 4.0698 4.0779 5.6576 5.6750 5.8914 5.9068 6.0760 6.0998 k = 0.1000 0.3953 0.5087 ( 5878 PWs) bands (ev): -12.4301 -12.4301 -9.8709 -9.8708 -9.7344 -9.7343 -9.6687 -9.6685 -6.2316 -6.2313 -2.6339 -2.6308 -2.4527 -2.4503 -2.1496 -2.1434 0.0128 0.0221 0.2671 0.2917 0.6029 0.6293 0.9670 1.0995 1.1921 1.3033 1.5692 1.6126 1.8810 1.9704 2.2724 2.2894 4.0603 4.0676 5.6622 5.6823 5.8910 5.9085 6.0606 6.0880 k = 0.1100 0.3847 0.5232 ( 5882 PWs) bands (ev): -12.4290 -12.4290 -9.8661 -9.8659 -9.7381 -9.7379 -9.6734 -9.6732 -6.2279 -6.2275 -2.6329 -2.6295 -2.4581 -2.4557 -2.1613 -2.1548 0.0201 0.0293 0.2885 0.3169 0.6042 0.6351 0.9746 1.1201 1.1806 1.3011 1.5612 1.5944 1.8906 1.9742 2.2682 2.2853 4.0518 4.0581 5.6672 5.6903 5.8892 5.9086 6.0442 6.0753 k = 0.1200 0.3742 0.5377 ( 5884 PWs) bands (ev): -12.4279 -12.4279 -9.8609 -9.8607 -9.7418 -9.7417 -9.6786 -9.6783 -6.2240 -6.2237 -2.6316 -2.6280 -2.4640 -2.4616 -2.1732 -2.1665 0.0293 0.0382 0.3094 0.3418 0.6066 0.6420 0.9812 1.1367 1.1715 1.2975 1.5538 1.5750 1.9018 1.9781 2.2637 2.2803 4.0448 4.0498 5.6725 5.6988 5.8859 5.9069 6.0268 6.0617 k = 0.1300 0.3636 0.5522 ( 5880 PWs) bands (ev): -12.4268 -12.4268 -9.8553 -9.8551 -9.7456 -9.7455 -9.6841 -9.6838 -6.2202 -6.2198 -2.6298 -2.6260 -2.4703 -2.4679 -2.1851 -2.1783 0.0403 0.0487 0.3295 0.3658 0.6104 0.6502 0.9864 1.1393 1.1742 1.2925 1.5471 1.5553 1.9142 1.9821 2.2586 2.2745 4.0392 4.0429 5.6782 5.7077 5.8811 5.9034 6.0089 6.0474 k = 0.1400 0.3531 0.5668 ( 5868 PWs) bands (ev): -12.4257 -12.4256 -9.8494 -9.8492 -9.7493 -9.7492 -9.6899 -9.6896 -6.2163 -6.2159 -2.6276 -2.6237 -2.4769 -2.4746 -2.1968 -2.1901 0.0527 0.0605 0.3483 0.3882 0.6162 0.6601 0.9899 1.1285 1.1869 1.2859 1.5363 1.5413 1.9276 1.9865 2.2529 2.2677 4.0352 4.0375 5.6841 5.7168 5.8750 5.8982 5.9905 6.0325 k = 0.1500 0.3425 0.5813 ( 5872 PWs) bands (ev): -12.4246 -12.4245 -9.8432 -9.8430 -9.7530 -9.7529 -9.6960 -9.6958 -6.2125 -6.2122 -2.6249 -2.6209 -2.4839 -2.4818 -2.2081 -2.2015 0.0665 0.0735 0.3655 0.4082 0.6247 0.6718 0.9913 1.1140 1.1993 1.2776 1.5192 1.5365 1.9417 1.9916 2.2466 2.2599 4.0327 4.0336 5.6903 5.7262 5.8678 5.8913 5.9720 6.0172 k = 0.1600 0.3320 0.5958 ( 5868 PWs) bands (ev): -12.4235 -12.4235 -9.8367 -9.8365 -9.7565 -9.7564 -9.7025 -9.7022 -6.2089 -6.2086 -2.6216 -2.6176 -2.4912 -2.4893 -2.2189 -2.2125 0.0813 0.0875 0.3806 0.4248 0.6367 0.6855 0.9906 1.0981 1.2079 1.2676 1.5051 1.5329 1.9565 1.9976 2.2394 2.2511 4.0313 4.0317 5.6966 5.7356 5.8598 5.8832 5.9536 6.0015 k = 0.1700 0.3214 0.6104 ( 5858 PWs) bands (ev): -12.4225 -12.4225 -9.8300 -9.8297 -9.7598 -9.7597 -9.7092 -9.7089 -6.2055 -6.2052 -2.6179 -2.6139 -2.4987 -2.4971 -2.2290 -2.2230 0.0968 0.1020 0.3934 0.4375 0.6526 0.7013 0.9877 1.0813 1.2114 1.2561 1.4951 1.5303 1.9717 2.0047 2.2315 2.2414 4.0304 4.0318 5.7032 5.7447 5.8515 5.8741 5.9357 5.9858 k = 0.1800 0.3109 0.6249 ( 5858 PWs) bands (ev): -12.4216 -12.4216 -9.8230 -9.8227 -9.7628 -9.7627 -9.7161 -9.7158 -6.2024 -6.2021 -2.6136 -2.6097 -2.5064 -2.5052 -2.2382 -2.2326 0.1125 0.1168 0.4038 0.4459 0.6724 0.7191 0.9828 1.0636 1.2097 1.2431 1.4897 1.5285 1.9873 2.0130 2.2227 2.2307 4.0307 4.0329 5.7099 5.7534 5.8431 5.8646 5.9186 5.9701 k = 0.1900 0.3003 0.6394 ( 5864 PWs) bands (ev): -12.4208 -12.4208 -9.8158 -9.8155 -9.7655 -9.7654 -9.7233 -9.7230 -6.1996 -6.1993 -2.6088 -2.6051 -2.5142 -2.5134 -2.2464 -2.2414 0.1281 0.1313 0.4120 0.4505 0.6957 0.7386 0.9759 1.0449 1.2034 1.2292 1.4886 1.5273 2.0031 2.0224 2.2130 2.2192 4.0319 4.0346 5.7169 5.7612 5.8351 5.8551 5.9029 5.9548 k = 0.2000 0.2898 0.6540 ( 5868 PWs) bands (ev): -12.4201 -12.4201 -9.8084 -9.8082 -9.7679 -9.7678 -9.7306 -9.7303 -6.1971 -6.1969 -2.6036 -2.6000 -2.5221 -2.5217 -2.2534 -2.2491 0.1429 0.1452 0.4182 0.4518 0.7218 0.7593 0.9672 1.0250 1.1944 1.2149 1.4908 1.5265 2.0190 2.0328 2.2026 2.2071 4.0337 4.0366 5.7240 5.7676 5.8279 5.8462 5.8892 5.9399 k = 0.2100 0.2793 0.6685 ( 5862 PWs) bands (ev): -12.4195 -12.4194 -9.8010 -9.8007 -9.7699 -9.7699 -9.7380 -9.7377 -6.1950 -6.1948 -2.5979 -2.5945 -2.5299 -2.5299 -2.2592 -2.2557 0.1564 0.1578 0.4228 0.4507 0.7495 0.7805 0.9570 1.0038 1.1844 1.2010 1.4952 1.5255 2.0345 2.0439 2.1917 2.1947 4.0359 4.0387 5.7314 5.7719 5.8219 5.8380 5.8785 5.9257 k = 0.2200 0.2687 0.6830 ( 5862 PWs) bands (ev): -12.4190 -12.4190 -9.7934 -9.7931 -9.7715 -9.7715 -9.7456 -9.7453 -6.1933 -6.1932 -2.5919 -2.5889 -2.5379 -2.5375 -2.2637 -2.2610 0.1678 0.1686 0.4264 0.4479 0.7778 0.8014 0.9458 0.9815 1.1754 1.1884 1.5006 1.5242 2.0491 2.0550 2.1808 2.1825 4.0382 4.0405 5.7390 5.7733 5.8174 5.8307 5.8721 5.9124 k = 0.2300 0.2582 0.6976 ( 5856 PWs) bands (ev): -12.4186 -12.4186 -9.7859 -9.7856 -9.7726 -9.7726 -9.7531 -9.7528 -6.1921 -6.1920 -2.5859 -2.5835 -2.5452 -2.5445 -2.2668 -2.2650 0.1765 0.1769 0.4296 0.4442 0.8048 0.8205 0.9345 0.9590 1.1688 1.1778 1.5062 1.5223 2.0620 2.0653 2.1708 2.1716 4.0402 4.0419 5.7467 5.7717 5.8147 5.8243 5.8706 5.9002 k = 0.2400 0.2476 0.7121 ( 5858 PWs) bands (ev): -12.4184 -12.4184 -9.7788 -9.7786 -9.7732 -9.7731 -9.7603 -9.7600 -6.1913 -6.1913 -2.5806 -2.5791 -2.5509 -2.5502 -2.2685 -2.2676 0.1820 0.1821 0.4328 0.4401 0.8272 0.8348 0.9259 0.9385 1.1655 1.1701 1.5114 1.5195 2.0714 2.0729 2.1632 2.1634 4.0416 4.0425 5.7543 5.7675 5.8140 5.8190 5.8737 5.8893 k = 0.2500 0.2371 0.7266 ( 5864 PWs) bands (ev): -12.4183 -12.4183 -9.7750 -9.7750 -9.7726 -9.7726 -9.7646 -9.7646 -6.1911 -6.1911 -2.5777 -2.5777 -2.5530 -2.5530 -2.2688 -2.2688 0.1839 0.1839 0.4363 0.4363 0.8387 0.8387 0.9258 0.9258 1.1659 1.1659 1.5159 1.5159 2.0754 2.0754 2.1603 2.1603 4.0425 4.0425 5.7614 5.7614 5.8155 5.8155 5.8803 5.8803 k = 0.2500 0.2371 0.7266 ( 5864 PWs) bands (ev): -12.4183 -12.4183 -9.7750 -9.7750 -9.7726 -9.7726 -9.7646 -9.7646 -6.1911 -6.1911 -2.5777 -2.5777 -2.5530 -2.5530 -2.2688 -2.2688 0.1839 0.1839 0.4363 0.4363 0.8387 0.8387 0.9258 0.9258 1.1659 1.1659 1.5159 1.5159 2.0754 2.0754 2.1603 2.1603 4.0425 4.0425 5.7614 5.7614 5.8155 5.8155 5.8803 5.8803 k = 0.2609 0.2474 0.7124 ( 5862 PWs) bands (ev): -12.4184 -12.4184 -9.7767 -9.7766 -9.7741 -9.7736 -9.7618 -9.7614 -6.1912 -6.1912 -2.5830 -2.5815 -2.5495 -2.5492 -2.2672 -2.2666 0.1815 0.1826 0.4337 0.4401 0.8332 0.8357 0.9263 0.9319 1.1631 1.1687 1.5123 1.5195 2.0729 2.0747 2.1623 2.1632 4.0428 4.0432 5.7563 5.7661 5.8142 5.8176 5.8748 5.8867 k = 0.2717 0.2577 0.6982 ( 5859 PWs) bands (ev): -12.4184 -12.4184 -9.7793 -9.7793 -9.7770 -9.7764 -9.7562 -9.7556 -6.1916 -6.1914 -2.5938 -2.5906 -2.5421 -2.5416 -2.2620 -2.2608 0.1747 0.1786 0.4308 0.4462 0.8225 0.8228 0.9357 0.9404 1.1576 1.1739 1.5071 1.5245 2.0676 2.0724 2.1678 2.1710 4.0443 4.0445 5.7501 5.7703 5.8143 5.8203 5.8697 5.8951 k = 0.2826 0.2680 0.6840 ( 5861 PWs) bands (ev): -12.4185 -12.4185 -9.7829 -9.7826 -9.7793 -9.7789 -9.7502 -9.7494 -6.1919 -6.1917 -2.6064 -2.6015 -2.5338 -2.5332 -2.2536 -2.2520 0.1639 0.1720 0.4273 0.4534 0.8038 0.8077 0.9501 0.9506 1.1496 1.1812 1.5006 1.5308 2.0614 2.0695 2.1758 2.1819 4.0463 4.0469 5.7430 5.7732 5.8163 5.8236 5.8653 5.9055 k = 0.2935 0.2783 0.6698 ( 5857 PWs) bands (ev): -12.4186 -12.4186 -9.7869 -9.7864 -9.7812 -9.7810 -9.7442 -9.7432 -6.1923 -6.1919 -2.6195 -2.6128 -2.5256 -2.5248 -2.2425 -2.2407 0.1497 0.1627 0.4228 0.4607 0.7820 0.7899 0.9604 0.9680 1.1393 1.1906 1.4930 1.5381 2.0556 2.0668 2.1855 2.1947 4.0484 4.0501 5.7351 5.7741 5.8202 5.8273 5.8624 5.9177 k = 0.3043 0.2886 0.6556 ( 5857 PWs) bands (ev): -12.4186 -12.4186 -9.7911 -9.7904 -9.7828 -9.7827 -9.7385 -9.7373 -6.1924 -6.1919 -2.6323 -2.6238 -2.5175 -2.5166 -2.2294 -2.2273 0.1327 0.1511 0.4170 0.4668 0.7591 0.7697 0.9709 0.9866 1.1276 1.2016 1.4846 1.5461 2.0511 2.0649 2.1961 2.2084 4.0506 4.0539 5.7265 5.7729 5.8246 5.8316 5.8626 5.9318 k = 0.3152 0.2989 0.6414 ( 5860 PWs) bands (ev): -12.4186 -12.4186 -9.7954 -9.7946 -9.7842 -9.7841 -9.7331 -9.7319 -6.1923 -6.1916 -2.6442 -2.6339 -2.5097 -2.5086 -2.2146 -2.2123 0.1135 0.1374 0.4095 0.4703 0.7364 0.7477 0.9815 1.0050 1.1156 1.2140 1.4757 1.5544 2.0479 2.0641 2.2073 2.2227 4.0525 4.0577 5.7171 5.7697 5.8275 5.8364 5.8677 5.9477 k = 0.3261 0.3092 0.6272 ( 5860 PWs) bands (ev): -12.4185 -12.4185 -9.7998 -9.7988 -9.7854 -9.7854 -9.7283 -9.7268 -6.1918 -6.1908 -2.6550 -2.6428 -2.5020 -2.5009 -2.1988 -2.1963 0.0925 0.1216 0.4001 0.4703 0.7152 0.7244 0.9921 1.0214 1.1054 1.2274 1.4667 1.5627 2.0463 2.0645 2.2184 2.2370 4.0540 4.0614 5.7071 5.7649 5.8283 5.8418 5.8778 5.9652 k = 0.3370 0.3195 0.6130 ( 5858 PWs) bands (ev): -12.4183 -12.4182 -9.8043 -9.8032 -9.7864 -9.7864 -9.7239 -9.7223 -6.1908 -6.1896 -2.6644 -2.6502 -2.4945 -2.4933 -2.1823 -2.1796 0.0701 0.1042 0.3888 0.4655 0.6964 0.7002 1.0028 1.0323 1.1007 1.2414 1.4578 1.5710 2.0460 2.0661 2.2293 2.2511 4.0547 4.0644 5.6967 5.7587 5.8284 5.8477 5.8916 5.9842 k = 0.3478 0.3298 0.5988 ( 5867 PWs) bands (ev): -12.4180 -12.4179 -9.8089 -9.8077 -9.7873 -9.7873 -9.7202 -9.7184 -6.1892 -6.1878 -2.6720 -2.6558 -2.4872 -2.4858 -2.1654 -2.1626 0.0465 0.0852 0.3752 0.4552 0.6756 0.6806 1.0136 1.0336 1.1060 1.2556 1.4494 1.5791 2.0470 2.0688 2.2397 2.2646 4.0543 4.0663 5.6858 5.7513 5.8289 5.8543 5.9079 6.0045 k = 0.3587 0.3401 0.5846 ( 5865 PWs) bands (ev): -12.4176 -12.4174 -9.8135 -9.8122 -9.7879 -9.7879 -9.7170 -9.7150 -6.1871 -6.1854 -2.6779 -2.6596 -2.4800 -2.4784 -2.1487 -2.1456 0.0220 0.0650 0.3595 0.4395 0.6510 0.6680 1.0244 1.0269 1.1201 1.2699 1.4417 1.5871 2.0489 2.0725 2.2493 2.2774 4.0525 4.0668 5.6749 5.7429 5.8303 5.8615 5.9259 6.0261 k = 0.3696 0.3505 0.5704 ( 5875 PWs) bands (ev): -12.4170 -12.4168 -9.8184 -9.8170 -9.7884 -9.7883 -9.7144 -9.7123 -6.1843 -6.1823 -2.6817 -2.6613 -2.4728 -2.4710 -2.1322 -2.1289 -0.0031 0.0437 0.3417 0.4189 0.6266 0.6583 1.0167 1.0353 1.1383 1.2839 1.4349 1.5949 2.0517 2.0771 2.2580 2.2891 4.0489 4.0654 5.6641 5.7339 5.8328 5.8694 5.9452 6.0488 k = 0.3804 0.3608 0.5562 ( 5868 PWs) bands (ev): -12.4163 -12.4161 -9.8233 -9.8219 -9.7886 -9.7884 -9.7124 -9.7102 -6.1808 -6.1786 -2.6836 -2.6610 -2.4658 -2.4638 -2.1164 -2.1128 -0.0285 0.0215 0.3218 0.3944 0.6029 0.6504 1.0059 1.0461 1.1580 1.2974 1.4293 1.6026 2.0552 2.0824 2.2658 2.2997 4.0434 4.0616 5.6538 5.7248 5.8364 5.8779 5.9655 6.0724 k = 0.3913 0.3711 0.5420 ( 5870 PWs) bands (ev): -12.4155 -12.4153 -9.8285 -9.8270 -9.7885 -9.7884 -9.7110 -9.7086 -6.1767 -6.1743 -2.6833 -2.6586 -2.4588 -2.4566 -2.1014 -2.0974 -0.0541 -0.0012 0.3001 0.3670 0.5800 0.6437 0.9956 1.0567 1.1780 1.3102 1.4249 1.6102 2.0593 2.0883 2.2725 2.3089 4.0356 4.0553 5.6443 5.7159 5.8411 5.8869 5.9868 6.0968 k = 0.4022 0.3814 0.5278 ( 5876 PWs) bands (ev): -12.4145 -12.4143 -9.8339 -9.8323 -9.7883 -9.7882 -9.7101 -9.7075 -6.1720 -6.1693 -2.6811 -2.6541 -2.4520 -2.4495 -2.0874 -2.0830 -0.0796 -0.0242 0.2767 0.3377 0.5583 0.6374 0.9863 1.0669 1.1977 1.3222 1.4218 1.6176 2.0638 2.0946 2.2782 2.3167 4.0253 4.0462 5.6359 5.7074 5.8469 5.8964 6.0088 6.1219 k = 0.4130 0.3917 0.5136 ( 5872 PWs) bands (ev): -12.4134 -12.4132 -9.8394 -9.8378 -9.7879 -9.7877 -9.7096 -9.7069 -6.1668 -6.1638 -2.6768 -2.6475 -2.4451 -2.4424 -2.0746 -2.0697 -0.1048 -0.0474 0.2520 0.3073 0.5377 0.6310 0.9784 1.0767 1.2165 1.3332 1.4200 1.6247 2.0688 2.1012 2.2830 2.3231 4.0126 4.0342 5.6289 5.6999 5.8537 5.9062 6.0315 6.1476 k = 0.4239 0.4020 0.4994 ( 5875 PWs) bands (ev): -12.4123 -12.4120 -9.8452 -9.8436 -9.7872 -9.7870 -9.7095 -9.7067 -6.1611 -6.1578 -2.6705 -2.6390 -2.4383 -2.4353 -2.0631 -2.0576 -0.1294 -0.0705 0.2262 0.2763 0.5184 0.6242 0.9720 1.0858 1.2342 1.3429 1.4196 1.6315 2.0743 2.1077 2.2871 2.3280 3.9974 4.0194 5.6235 5.6934 5.8612 5.9163 6.0549 6.1738 k = 0.4348 0.4123 0.4852 ( 5873 PWs) bands (ev): -12.4110 -12.4107 -9.8512 -9.8496 -9.7864 -9.7862 -9.7097 -9.7068 -6.1550 -6.1515 -2.6623 -2.6285 -2.4316 -2.4284 -2.0531 -2.0470 -0.1532 -0.0932 0.1996 0.2453 0.5005 0.6168 0.9671 1.0943 1.2505 1.3512 1.4206 1.6379 2.0802 2.1139 2.2907 2.3316 3.9798 4.0018 5.6199 5.6882 5.8693 5.9266 6.0788 6.2002 k = 0.4457 0.4226 0.4710 ( 5869 PWs) bands (ev): -12.4097 -12.4094 -9.8573 -9.8557 -9.7853 -9.7851 -9.7101 -9.7072 -6.1486 -6.1449 -2.6524 -2.6163 -2.4248 -2.4214 -2.0446 -2.0377 -0.1760 -0.1153 0.1725 0.2146 0.4838 0.6086 0.9638 1.1021 1.2651 1.3578 1.4231 1.6437 2.0864 2.1195 2.2941 2.3340 3.9600 3.9820 5.6181 5.6844 5.8780 5.9368 6.1033 6.2268 k = 0.4565 0.4329 0.4567 ( 5879 PWs) bands (ev): -12.4084 -12.4080 -9.8636 -9.8620 -9.7840 -9.7838 -9.7107 -9.7077 -6.1422 -6.1382 -2.6409 -2.6025 -2.4179 -2.4144 -2.0376 -2.0300 -0.1976 -0.1366 0.1454 0.1846 0.4684 0.5995 0.9621 1.1092 1.2779 1.3623 1.4270 1.6489 2.0930 2.1241 2.2978 2.3355 3.9385 3.9602 5.6180 5.6819 5.8869 5.9468 6.1282 6.2534 k = 0.4674 0.4432 0.4425 ( 5881 PWs) bands (ev): -12.4070 -12.4067 -9.8700 -9.8684 -9.7826 -9.7823 -9.7113 -9.7084 -6.1357 -6.1315 -2.6281 -2.5874 -2.4110 -2.4074 -2.0322 -2.0238 -0.2178 -0.1570 0.1184 0.1553 0.4542 0.5895 0.9619 1.1157 1.2886 1.3648 1.4321 1.6532 2.0998 2.1272 2.3021 2.3362 3.9155 3.9369 5.6196 5.6808 5.8960 5.9564 6.1533 6.2797 k = 0.4783 0.4535 0.4283 ( 5884 PWs) bands (ev): -12.4057 -12.4054 -9.8764 -9.8749 -9.7809 -9.7807 -9.7120 -9.7091 -6.1293 -6.1251 -2.6142 -2.5712 -2.4038 -2.4003 -2.0283 -2.0191 -0.2365 -0.1762 0.0919 0.1272 0.4412 0.5786 0.9633 1.1215 1.2974 1.3653 1.4383 1.6566 2.1066 2.1286 2.3073 2.3365 3.8915 3.9128 5.6228 5.6810 5.9050 5.9656 6.1787 6.3057 k = 0.4891 0.4638 0.4141 ( 5877 PWs) bands (ev): -12.4045 -12.4041 -9.8827 -9.8813 -9.7791 -9.7788 -9.7127 -9.7097 -6.1233 -6.1189 -2.5996 -2.5543 -2.3964 -2.3930 -2.0259 -2.0157 -0.2535 -0.1942 0.0663 0.1004 0.4293 0.5667 0.9663 1.1266 1.3042 1.3642 1.4449 1.6590 2.1130 2.1279 2.3138 2.3366 3.8671 3.8884 5.6272 5.6824 5.9137 5.9740 6.2039 6.3310 k = 0.5000 0.4741 0.3999 ( 5880 PWs) bands (ev): -12.4033 -12.4029 -9.8889 -9.8875 -9.7771 -9.7768 -9.7132 -9.7104 -6.1177 -6.1132 -2.5846 -2.5371 -2.3886 -2.3854 -2.0249 -2.0137 -0.2688 -0.2109 0.0417 0.0751 0.4185 0.5537 0.9706 1.1309 1.3092 1.3620 1.4516 1.6604 2.1189 2.1252 2.3214 2.3369 3.8426 3.8643 5.6328 5.6848 5.9221 5.9817 6.2289 6.3553 k = 0.5000 0.4741 0.3999 ( 5880 PWs) bands (ev): -12.4033 -12.4029 -9.8889 -9.8875 -9.7771 -9.7768 -9.7132 -9.7104 -6.1177 -6.1132 -2.5846 -2.5371 -2.3886 -2.3854 -2.0249 -2.0137 -0.2688 -0.2109 0.0417 0.0751 0.4185 0.5537 0.9706 1.1309 1.3092 1.3620 1.4516 1.6604 2.1189 2.1252 2.3214 2.3369 3.8426 3.8643 5.6328 5.6848 5.9221 5.9817 6.2289 6.3553 k = 0.5000 0.4741 0.3799 ( 5876 PWs) bands (ev): -12.4018 -12.4014 -9.8973 -9.8960 -9.7741 -9.7739 -9.7141 -9.7113 -6.1102 -6.1057 -2.5631 -2.5126 -2.3773 -2.3744 -2.0243 -2.0115 -0.2887 -0.2331 0.0089 0.0416 0.4040 0.5342 0.9776 1.1351 1.3140 1.3584 1.4606 1.6611 2.1203 2.1263 2.3330 2.3381 3.8083 3.8307 5.6425 5.6900 5.9334 5.9914 6.2635 6.3883 k = 0.5000 0.4741 0.3599 ( 5860 PWs) bands (ev): -12.4002 -12.3998 -9.9055 -9.9043 -9.7712 -9.7709 -9.7153 -9.7125 -6.1028 -6.0982 -2.5413 -2.4879 -2.3659 -2.3635 -2.0234 -2.0090 -0.3080 -0.2548 -0.0220 0.0106 0.3896 0.5135 0.9840 1.1361 1.3168 1.3547 1.4690 1.6608 2.1160 2.1335 2.3404 2.3449 3.7739 3.7968 5.6544 5.6969 5.9443 6.0001 6.2976 6.4201 k = 0.5000 0.4741 0.3399 ( 5864 PWs) bands (ev): -12.3987 -12.3983 -9.9134 -9.9123 -9.7682 -9.7679 -9.7166 -9.7139 -6.0955 -6.0910 -2.5194 -2.4632 -2.3546 -2.3526 -2.0223 -2.0060 -0.3268 -0.2760 -0.0507 -0.0179 0.3753 0.4915 0.9901 1.1343 1.3178 1.3510 1.4768 1.6593 2.1127 2.1404 2.3438 2.3568 3.7399 3.7630 5.6684 5.7055 5.9548 6.0075 6.3309 6.4505 k = 0.5000 0.4741 0.3199 ( 5864 PWs) bands (ev): -12.3971 -12.3967 -9.9211 -9.9200 -9.7652 -9.7650 -9.7180 -9.7155 -6.0885 -6.0840 -2.4975 -2.4387 -2.3434 -2.3420 -2.0209 -2.0026 -0.3450 -0.2967 -0.0768 -0.0435 0.3609 0.4685 0.9956 1.1298 1.3172 1.3472 1.4845 1.6567 2.1103 2.1468 2.3483 2.3686 3.7064 3.7294 5.6842 5.7156 5.9647 6.0138 6.3633 6.4793 k = 0.5000 0.4741 0.2999 ( 5870 PWs) bands (ev): -12.3956 -12.3952 -9.9285 -9.9275 -9.7623 -9.7621 -9.7196 -9.7171 -6.0816 -6.0772 -2.4757 -2.4146 -2.3325 -2.3315 -2.0191 -1.9987 -0.3627 -0.3169 -0.1001 -0.0660 0.3463 0.4444 1.0006 1.1230 1.3153 1.3432 1.4919 1.6532 2.1090 2.1526 2.3538 2.3801 3.6736 3.6963 5.7016 5.7271 5.9742 6.0189 6.3946 6.5065 k = 0.5000 0.4741 0.2800 ( 5874 PWs) bands (ev): -12.3942 -12.3938 -9.9354 -9.9345 -9.7595 -9.7592 -9.7212 -9.7189 -6.0751 -6.0708 -2.4543 -2.3914 -2.3219 -2.3214 -2.0169 -1.9944 -0.3798 -0.3367 -0.1203 -0.0853 0.3314 0.4193 1.0051 1.1143 1.3124 1.3387 1.4993 1.6488 2.1087 2.1578 2.3603 2.3911 3.6418 3.6640 5.7203 5.7395 5.9832 6.0230 6.4246 6.5317 k = 0.5000 0.4741 0.2600 ( 5878 PWs) bands (ev): -12.3927 -12.3924 -9.9421 -9.9412 -9.7567 -9.7565 -9.7229 -9.7207 -6.0689 -6.0647 -2.4334 -2.3693 -2.3119 -2.3114 -2.0142 -1.9897 -0.3965 -0.3560 -0.1372 -0.1013 0.3163 0.3934 1.0089 1.1041 1.3086 1.3339 1.5065 1.6436 2.1094 2.1625 2.3676 2.4016 3.6111 3.6326 5.7398 5.7526 5.9918 6.0260 6.4532 6.5550 k = 0.5000 0.4741 0.2400 ( 5884 PWs) bands (ev): -12.3914 -12.3910 -9.9483 -9.9475 -9.7541 -9.7539 -9.7246 -9.7225 -6.0630 -6.0590 -2.4132 -2.3490 -2.3023 -2.3014 -2.0110 -1.9847 -0.4126 -0.3748 -0.1509 -0.1140 0.3009 0.3670 1.0121 1.0929 1.3043 1.3287 1.5137 1.6378 2.1111 2.1666 2.3755 2.4115 3.5819 3.6024 5.7598 5.7662 6.0001 6.0283 6.4802 6.5762 k = 0.5000 0.4741 0.2200 ( 5884 PWs) bands (ev): -12.3901 -12.3897 -9.9541 -9.9534 -9.7516 -9.7514 -9.7263 -9.7243 -6.0575 -6.0537 -2.3938 -2.3310 -2.2932 -2.2911 -2.0072 -1.9794 -0.4280 -0.3931 -0.1612 -0.1236 0.2852 0.3403 1.0147 1.0812 1.2996 1.3232 1.5206 1.6316 2.1136 2.1700 2.3838 2.4206 3.5544 3.5736 5.7796 5.7798 6.0081 6.0300 6.5056 6.5953 k = 0.5000 0.4741 0.2000 ( 5874 PWs) bands (ev): -12.3889 -12.3885 -9.9595 -9.9588 -9.7492 -9.7490 -9.7279 -9.7261 -6.0524 -6.0489 -2.3755 -2.3160 -2.2848 -2.2803 -2.0028 -1.9739 -0.4427 -0.4107 -0.1685 -0.1302 0.2694 0.3135 1.0165 1.0694 1.2947 1.3174 1.5273 1.6251 2.1168 2.1728 2.3923 2.4289 3.5286 3.5465 5.7931 5.7989 6.0158 6.0314 6.5293 6.6123 k = 0.5000 0.4741 0.1800 ( 5878 PWs) bands (ev): -12.3877 -12.3874 -9.9643 -9.9638 -9.7470 -9.7468 -9.7294 -9.7278 -6.0478 -6.0445 -2.3583 -2.3042 -2.2769 -2.2690 -1.9978 -1.9684 -0.4564 -0.4274 -0.1728 -0.1342 0.2536 0.2872 1.0176 1.0579 1.2898 1.3115 1.5336 1.6187 2.1207 2.1750 2.4010 2.4364 3.5048 3.5212 5.8059 5.8170 6.0234 6.0328 6.5513 6.6272 k = 0.5000 0.4741 0.1600 ( 5874 PWs) bands (ev): -12.3867 -12.3864 -9.9688 -9.9683 -9.7450 -9.7448 -9.7309 -9.7294 -6.0435 -6.0405 -2.3425 -2.2953 -2.2695 -2.2577 -1.9922 -1.9631 -0.4691 -0.4431 -0.1744 -0.1360 0.2378 0.2617 1.0179 1.0470 1.2851 1.3056 1.5396 1.6123 2.1252 2.1765 2.4095 2.4430 3.4832 3.4980 5.8178 5.8334 6.0308 6.0346 6.5714 6.6398 k = 0.5000 0.4741 0.1400 ( 5880 PWs) bands (ev): -12.3857 -12.3855 -9.9727 -9.9723 -9.7432 -9.7431 -9.7322 -9.7309 -6.0397 -6.0371 -2.3282 -2.2885 -2.2626 -2.2475 -1.9861 -1.9581 -0.4805 -0.4576 -0.1737 -0.1361 0.2222 0.2374 1.0176 1.0372 1.2807 1.2997 1.5451 1.6063 2.1301 2.1774 2.4177 2.4485 3.4639 3.4770 5.8288 5.8475 6.0369 6.0378 6.5897 6.6503 k = 0.5000 0.4741 0.1200 ( 5884 PWs) bands (ev): -12.3849 -12.3847 -9.9761 -9.9758 -9.7416 -9.7415 -9.7333 -9.7322 -6.0364 -6.0341 -2.3155 -2.2833 -2.2561 -2.2388 -1.9797 -1.9536 -0.4905 -0.4707 -0.1710 -0.1350 0.2071 0.2150 1.0166 1.0285 1.2768 1.2940 1.5503 1.6006 2.1352 2.1776 2.4256 2.4531 3.4470 3.4583 5.8387 5.8590 6.0400 6.0444 6.6062 6.6587 k = 0.5000 0.4741 0.1000 ( 5886 PWs) bands (ev): -12.3842 -12.3840 -9.9790 -9.9788 -9.7403 -9.7402 -9.7342 -9.7333 -6.0336 -6.0316 -2.3046 -2.2794 -2.2499 -2.2320 -1.9731 -1.9499 -0.4989 -0.4823 -0.1667 -0.1333 0.1928 0.1950 1.0152 1.0213 1.2735 1.2886 1.5550 1.5953 2.1405 2.1771 2.4329 2.4565 3.4327 3.4421 5.8475 5.8677 6.0438 6.0504 6.6208 6.6650 k = 0.5000 0.4741 0.0800 ( 5876 PWs) bands (ev): -12.3836 -12.3835 -9.9814 -9.9812 -9.7393 -9.7392 -9.7349 -9.7341 -6.0312 -6.0296 -2.2955 -2.2766 -2.2440 -2.2271 -1.9666 -1.9471 -0.5056 -0.4922 -0.1612 -0.1317 0.1779 0.1797 1.0134 1.0156 1.2710 1.2836 1.5593 1.5904 2.1458 2.1760 2.4395 2.4589 3.4210 3.4286 5.8552 5.8736 6.0482 6.0554 6.6337 6.6693 k = 0.5000 0.4741 0.0600 ( 5864 PWs) bands (ev): -12.3831 -12.3830 -9.9833 -9.9831 -9.7387 -9.7386 -9.7353 -9.7347 -6.0293 -6.0281 -2.2882 -2.2749 -2.2385 -2.2243 -1.9606 -1.9454 -0.5105 -0.5004 -0.1549 -0.1309 0.1645 0.1682 1.0114 1.0115 1.2694 1.2792 1.5634 1.5860 2.1510 2.1741 2.4453 2.4602 3.4121 3.4178 5.8618 5.8770 6.0527 6.0592 6.6447 6.6715 k = 0.5000 0.4741 0.0400 ( 5854 PWs) bands (ev): -12.3828 -12.3827 -9.9846 -9.9845 -9.7383 -9.7382 -9.7354 -9.7351 -6.0279 -6.0271 -2.2826 -2.2741 -2.2335 -2.2232 -1.9553 -1.9448 -0.5136 -0.5068 -0.1484 -0.1314 0.1551 0.1589 1.0088 1.0096 1.2687 1.2754 1.5672 1.5819 2.1560 2.1716 2.4503 2.4603 3.4059 3.4097 5.8674 5.8781 6.0567 6.0617 6.6538 6.6718 k = 0.5000 0.4741 0.0200 ( 5868 PWs) bands (ev): -12.3826 -12.3825 -9.9854 -9.9853 -9.7382 -9.7381 -9.7353 -9.7352 -6.0269 -6.0265 -2.2786 -2.2745 -2.2292 -2.2239 -1.9509 -1.9456 -0.5147 -0.5114 -0.1424 -0.1335 0.1500 0.1523 1.0075 1.0081 1.2690 1.2724 1.5708 1.5781 2.1606 2.1685 2.4544 2.4594 3.4026 3.4045 5.8719 5.8775 6.0600 6.0626 6.6611 6.6701 k = 0.5000 0.4741 0.0000 ( 5882 PWs) bands (ev): -12.3825 -12.3825 -9.9857 -9.9857 -9.7382 -9.7382 -9.7353 -9.7353 -6.0265 -6.0265 -2.2759 -2.2759 -2.2260 -2.2260 -1.9477 -1.9477 -0.5140 -0.5140 -0.1372 -0.1372 0.1492 0.1492 1.0073 1.0073 1.2703 1.2703 1.5744 1.5744 2.1648 2.1648 2.4574 2.4574 3.4021 3.4021 5.8753 5.8753 6.0620 6.0620 6.6665 6.6665 k = 0.0000 0.0000 0.7266 ( 5878 PWs) bands (ev): -12.4185 -12.4185 -9.8056 -9.8056 -9.7642 -9.7642 -9.7407 -9.7407 -6.1966 -6.1966 -2.7775 -2.7775 -2.4953 -2.4953 -2.0230 -2.0230 0.0116 0.0116 0.5843 0.5843 0.7517 0.7517 0.8450 0.8450 1.0532 1.0532 1.5317 1.5317 2.0769 2.0769 2.3442 2.3442 4.2019 4.2019 5.7513 5.7513 5.8026 5.8026 5.8538 5.8538 k = 0.0147 0.0139 0.7266 ( 5882 PWs) bands (ev): -12.4185 -12.4185 -9.8055 -9.8055 -9.7642 -9.7642 -9.7408 -9.7408 -6.1966 -6.1966 -2.7765 -2.7765 -2.4956 -2.4956 -2.0247 -2.0247 0.0130 0.0130 0.5821 0.5821 0.7540 0.7540 0.8455 0.8455 1.0536 1.0536 1.5317 1.5317 2.0768 2.0768 2.3428 2.3428 4.2005 4.2005 5.7514 5.7514 5.8027 5.8027 5.8541 5.8541 k = 0.0294 0.0279 0.7266 ( 5882 PWs) bands (ev): -12.4185 -12.4185 -9.8051 -9.8051 -9.7642 -9.7642 -9.7412 -9.7412 -6.1964 -6.1964 -2.7734 -2.7734 -2.4962 -2.4962 -2.0299 -2.0299 0.0171 0.0171 0.5758 0.5758 0.7604 0.7604 0.8471 0.8471 1.0549 1.0549 1.5315 1.5315 2.0766 2.0766 2.3386 2.3386 4.1964 4.1964 5.7519 5.7519 5.8028 5.8028 5.8550 5.8550 k = 0.0441 0.0418 0.7266 ( 5886 PWs) bands (ev): -12.4185 -12.4185 -9.8044 -9.8044 -9.7642 -9.7642 -9.7419 -9.7419 -6.1962 -6.1962 -2.7683 -2.7683 -2.4974 -2.4974 -2.0384 -2.0384 0.0238 0.0238 0.5665 0.5665 0.7696 0.7696 0.8501 0.8501 1.0572 1.0572 1.5312 1.5312 2.0762 2.0762 2.3319 2.3319 4.1897 4.1897 5.7527 5.7527 5.8029 5.8029 5.8564 5.8564 k = 0.0588 0.0558 0.7266 ( 5886 PWs) bands (ev): -12.4184 -12.4184 -9.8035 -9.8035 -9.7643 -9.7643 -9.7429 -9.7429 -6.1959 -6.1959 -2.7612 -2.7612 -2.4989 -2.4989 -2.0500 -2.0500 0.0329 0.0329 0.5553 0.5553 0.7801 0.7801 0.8544 0.8544 1.0605 1.0605 1.5308 1.5308 2.0758 2.0758 2.3226 2.3226 4.1806 4.1806 5.7537 5.7537 5.8032 5.8032 5.8582 5.8582 k = 0.0735 0.0697 0.7266 ( 5862 PWs) bands (ev): -12.4184 -12.4184 -9.8023 -9.8023 -9.7644 -9.7644 -9.7441 -9.7441 -6.1955 -6.1955 -2.7522 -2.7522 -2.5008 -2.5008 -2.0644 -2.0644 0.0441 0.0441 0.5430 0.5430 0.7906 0.7906 0.8603 0.8603 1.0650 1.0650 1.5302 1.5302 2.0752 2.0752 2.3112 2.3112 4.1696 4.1696 5.7549 5.7549 5.8037 5.8037 5.8604 5.8604 k = 0.0882 0.0837 0.7266 ( 5848 PWs) bands (ev): -12.4184 -12.4184 -9.8009 -9.8009 -9.7644 -9.7644 -9.7456 -9.7456 -6.1951 -6.1951 -2.7414 -2.7414 -2.5031 -2.5031 -2.0813 -2.0813 0.0570 0.0570 0.5302 0.5302 0.8000 0.8000 0.8678 0.8678 1.0707 1.0707 1.5296 1.5296 2.0746 2.0746 2.2979 2.2979 4.1569 4.1569 5.7561 5.7561 5.8043 5.8043 5.8628 5.8628 k = 0.1029 0.0976 0.7266 ( 5848 PWs) bands (ev): -12.4184 -12.4184 -9.7992 -9.7992 -9.7645 -9.7645 -9.7473 -9.7473 -6.1946 -6.1946 -2.7289 -2.7289 -2.5057 -2.5057 -2.1003 -2.1003 0.0713 0.0713 0.5174 0.5174 0.8080 0.8080 0.8765 0.8765 1.0779 1.0779 1.5287 1.5287 2.0740 2.0740 2.2830 2.2830 4.1431 4.1431 5.7573 5.7573 5.8051 5.8051 5.8653 5.8653 k = 0.1176 0.1116 0.7266 ( 5850 PWs) bands (ev): -12.4184 -12.4184 -9.7974 -9.7974 -9.7646 -9.7646 -9.7492 -9.7492 -6.1941 -6.1941 -2.7149 -2.7149 -2.5086 -2.5086 -2.1209 -2.1209 0.0864 0.0864 0.5048 0.5048 0.8146 0.8146 0.8857 0.8857 1.0866 1.0866 1.5276 1.5276 2.0735 2.0735 2.2671 2.2671 4.1285 4.1285 5.7584 5.7584 5.8061 5.8061 5.8679 5.8679 k = 0.1324 0.1255 0.7266 ( 5846 PWs) bands (ev): -12.4184 -12.4184 -9.7953 -9.7953 -9.7647 -9.7647 -9.7514 -9.7514 -6.1936 -6.1936 -2.6995 -2.6995 -2.5118 -2.5118 -2.1426 -2.1426 0.1020 0.1020 0.4927 0.4927 0.8199 0.8199 0.8946 0.8946 1.0966 1.0966 1.5264 1.5264 2.0730 2.0730 2.2505 2.2505 4.1138 4.1138 5.7594 5.7594 5.8073 5.8073 5.8703 5.8703 k = 0.1471 0.1395 0.7266 ( 5842 PWs) bands (ev): -12.4184 -12.4184 -9.7930 -9.7930 -9.7649 -9.7649 -9.7536 -9.7536 -6.1931 -6.1931 -2.6830 -2.6830 -2.5153 -2.5153 -2.1648 -2.1648 0.1176 0.1176 0.4813 0.4813 0.8244 0.8244 0.9027 0.9027 1.1077 1.1077 1.5250 1.5250 2.0727 2.0727 2.2338 2.2338 4.0995 4.0995 5.7601 5.7601 5.8086 5.8086 5.8726 5.8726 k = 0.1618 0.1534 0.7266 ( 5838 PWs) bands (ev): -12.4184 -12.4184 -9.7906 -9.7906 -9.7650 -9.7650 -9.7561 -9.7561 -6.1926 -6.1926 -2.6657 -2.6657 -2.5192 -2.5192 -2.1869 -2.1869 0.1326 0.1326 0.4707 0.4707 0.8281 0.8281 0.9095 0.9095 1.1194 1.1194 1.5234 1.5234 2.0726 2.0726 2.2175 2.2175 4.0859 4.0859 5.7606 5.7606 5.8100 5.8100 5.8746 5.8746 k = 0.1765 0.1673 0.7266 ( 5826 PWs) bands (ev): -12.4183 -12.4183 -9.7880 -9.7880 -9.7652 -9.7652 -9.7586 -9.7586 -6.1922 -6.1922 -2.6479 -2.6479 -2.5236 -2.5236 -2.2082 -2.2082 0.1466 0.1466 0.4612 0.4612 0.8312 0.8312 0.9150 0.9150 1.1313 1.1313 1.5217 1.5217 2.0728 2.0728 2.2022 2.2022 4.0735 4.0735 5.7610 5.7610 5.8114 5.8114 5.8764 5.8764 k = 0.1912 0.1813 0.7266 ( 5854 PWs) bands (ev): -12.4183 -12.4183 -9.7854 -9.7854 -9.7655 -9.7655 -9.7611 -9.7611 -6.1918 -6.1918 -2.6301 -2.6301 -2.5287 -2.5287 -2.2277 -2.2277 0.1590 0.1590 0.4528 0.4528 0.8338 0.8338 0.9192 0.9192 1.1424 1.1424 1.5199 1.5199 2.0733 2.0733 2.1884 2.1884 4.0628 4.0628 5.7612 5.7612 5.8127 5.8127 5.8778 5.8778 k = 0.2059 0.1952 0.7266 ( 5862 PWs) bands (ev): -12.4183 -12.4183 -9.7826 -9.7826 -9.7662 -9.7662 -9.7632 -9.7632 -6.1915 -6.1915 -2.6129 -2.6129 -2.5346 -2.5346 -2.2445 -2.2445 0.1694 0.1694 0.4458 0.4458 0.8359 0.8359 0.9223 0.9223 1.1520 1.1520 1.5184 1.5184 2.0739 2.0739 2.1768 2.1768 4.0541 4.0541 5.7614 5.7614 5.8138 5.8138 5.8789 5.8789 k = 0.2206 0.2092 0.7266 ( 5852 PWs) bands (ev): -12.4183 -12.4183 -9.7797 -9.7797 -9.7682 -9.7682 -9.7642 -9.7642 -6.1913 -6.1913 -2.5971 -2.5971 -2.5415 -2.5415 -2.2576 -2.2576 0.1773 0.1773 0.4406 0.4406 0.8374 0.8374 0.9243 0.9243 1.1595 1.1595 1.5171 1.5171 2.0746 2.0746 2.1678 2.1678 4.0477 4.0477 5.7614 5.7614 5.8147 5.8147 5.8797 5.8797 k = 0.2353 0.2231 0.7266 ( 5856 PWs) bands (ev): -12.4183 -12.4183 -9.7769 -9.7769 -9.7707 -9.7707 -9.7645 -9.7645 -6.1911 -6.1911 -2.5839 -2.5839 -2.5488 -2.5488 -2.2659 -2.2659 0.1822 0.1822 0.4374 0.4374 0.8383 0.8383 0.9255 0.9255 1.1643 1.1643 1.5162 1.5162 2.0752 2.0752 2.1622 2.1622 4.0438 4.0438 5.7615 5.7615 5.8153 5.8153 5.8801 5.8801 k = 0.2500 0.2371 0.7266 ( 5864 PWs) bands (ev): -12.4183 -12.4183 -9.7750 -9.7750 -9.7726 -9.7726 -9.7646 -9.7646 -6.1911 -6.1911 -2.5777 -2.5777 -2.5530 -2.5530 -2.2688 -2.2688 0.1839 0.1839 0.4363 0.4363 0.8387 0.8387 0.9258 0.9258 1.1659 1.1659 1.5159 1.5159 2.0754 2.0754 2.1603 2.1603 4.0425 4.0425 5.7614 5.7614 5.8155 5.8155 5.8803 5.8803 Writing output data file CI4.save init_run : 0.78s CPU 1.21s WALL ( 1 calls) electrons : 191.12s CPU 200.39s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.14s WALL ( 1 calls) potinit : 0.05s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 191.12s CPU 200.38s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.04s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.03s WALL ( 1 calls) newd : 0.23s CPU 0.23s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.04s WALL ( 264 calls) cegterg : 176.62s CPU 184.94s WALL ( 264 calls) Called by sum_band: Called by *egterg: h_psi : 134.03s CPU 144.76s WALL ( 5147 calls) s_psi : 9.03s CPU 9.08s WALL ( 5147 calls) g_psi : 0.31s CPU 0.31s WALL ( 4619 calls) cdiaghg : 26.04s CPU 24.01s WALL ( 4883 calls) cegterg:over : 7.73s CPU 7.57s WALL ( 4619 calls) cegterg:upda : 2.73s CPU 4.15s WALL ( 4619 calls) cegterg:last : 2.87s CPU 3.37s WALL ( 1056 calls) Called by h_psi: h_psi:vloc : 121.06s CPU 131.40s WALL ( 5147 calls) h_psi:vnl : 12.91s CPU 13.17s WALL ( 5147 calls) add_vuspsi : 5.31s CPU 6.53s WALL ( 5147 calls) General routines calbec : 7.59s CPU 6.63s WALL ( 5147 calls) fft : 0.04s CPU 0.07s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 115.33s CPU 124.21s WALL ( 552268 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.03s CPU 0.19s WALL ( 528 calls) Parallel routines fft_scatter : 72.52s CPU 75.56s WALL ( 552291 calls) PWSCF : 3m30.03s CPU 3m57.31s WALL This run was terminated on: 12:30: 8 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=