Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:49: 9 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./ZrIN.save/ file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 99 61 18 2276 1111 180 Max 100 62 19 2277 1128 182 Sum 3569 2215 657 81959 40349 6511 bravais-lattice index = 14 lattice parameter (alat) = 20.1791 a.u. unit-cell volume = 845.0676 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 20.179090 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.939385 celldm(5)= 0.939385 celldm(6)= 0.939385 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.939385 0.342865 0.000000 ) a(3) = ( 0.939385 0.166075 0.299960 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -2.739806 -1.614791 ) b(2) = ( 0.000000 2.916597 -1.614791 ) b(3) = ( 0.000000 0.000000 3.333780 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 Zr 4.00 91.22400 Zr( 1.00) I 7.00 126.90450 I( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 311 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032154 k( 2) = ( 0.0100000 -0.0273981 -0.0161479), wk = 0.0032154 k( 3) = ( 0.0200000 -0.0547961 -0.0322958), wk = 0.0032154 k( 4) = ( 0.0300000 -0.0821942 -0.0484437), wk = 0.0032154 k( 5) = ( 0.0400000 -0.1095922 -0.0645916), wk = 0.0032154 k( 6) = ( 0.0500000 -0.1369903 -0.0807396), wk = 0.0032154 k( 7) = ( 0.0600000 -0.1643884 -0.0968875), wk = 0.0032154 k( 8) = ( 0.0700000 -0.1917864 -0.1130354), wk = 0.0032154 k( 9) = ( 0.0800000 -0.2191845 -0.1291833), wk = 0.0032154 k( 10) = ( 0.0900000 -0.2465825 -0.1453312), wk = 0.0032154 k( 11) = ( 0.1000000 -0.2739806 -0.1614791), wk = 0.0032154 k( 12) = ( 0.1100000 -0.3013786 -0.1776270), wk = 0.0032154 k( 13) = ( 0.1200000 -0.3287767 -0.1937749), wk = 0.0032154 k( 14) = ( 0.1300000 -0.3561748 -0.2099229), wk = 0.0032154 k( 15) = ( 0.1400000 -0.3835728 -0.2260708), wk = 0.0032154 k( 16) = ( 0.1500000 -0.4109709 -0.2422187), wk = 0.0032154 k( 17) = ( 0.1600000 -0.4383689 -0.2583666), wk = 0.0032154 k( 18) = ( 0.1700000 -0.4657670 -0.2745145), wk = 0.0032154 k( 19) = ( 0.1800000 -0.4931651 -0.2906624), wk = 0.0032154 k( 20) = ( 0.1900000 -0.5205631 -0.3068103), wk = 0.0032154 k( 21) = ( 0.2000000 -0.5479612 -0.3229582), wk = 0.0032154 k( 22) = ( 0.2100000 -0.5753592 -0.3391062), wk = 0.0032154 k( 23) = ( 0.2200000 -0.6027573 -0.3552541), wk = 0.0032154 k( 24) = ( 0.2300000 -0.6301554 -0.3714020), wk = 0.0032154 k( 25) = ( 0.2400000 -0.6575534 -0.3875499), wk = 0.0032154 k( 26) = ( 0.2500000 -0.6849515 -0.4036978), wk = 0.0032154 k( 27) = ( 0.2600000 -0.7123495 -0.4198457), wk = 0.0032154 k( 28) = ( 0.2700000 -0.7397476 -0.4359936), wk = 0.0032154 k( 29) = ( 0.2800000 -0.7671457 -0.4521415), wk = 0.0032154 k( 30) = ( 0.2900000 -0.7945437 -0.4682895), wk = 0.0032154 k( 31) = ( 0.3000000 -0.8219418 -0.4844374), wk = 0.0032154 k( 32) = ( 0.3100000 -0.8493398 -0.5005853), wk = 0.0032154 k( 33) = ( 0.3200000 -0.8767379 -0.5167332), wk = 0.0032154 k( 34) = ( 0.3300000 -0.9041359 -0.5328811), wk = 0.0032154 k( 35) = ( 0.3400000 -0.9315340 -0.5490290), wk = 0.0032154 k( 36) = ( 0.3500000 -0.9589321 -0.5651769), wk = 0.0032154 k( 37) = ( 0.3600000 -0.9863301 -0.5813248), wk = 0.0032154 k( 38) = ( 0.3700000 -1.0137282 -0.5974728), wk = 0.0032154 k( 39) = ( 0.3800000 -1.0411262 -0.6136207), wk = 0.0032154 k( 40) = ( 0.3900000 -1.0685243 -0.6297686), wk = 0.0032154 k( 41) = ( 0.4000000 -1.0959224 -0.6459165), wk = 0.0032154 k( 42) = ( 0.4100000 -1.1233204 -0.6620644), wk = 0.0032154 k( 43) = ( 0.4200000 -1.1507185 -0.6782123), wk = 0.0032154 k( 44) = ( 0.4300000 -1.1781165 -0.6943602), wk = 0.0032154 k( 45) = ( 0.4400000 -1.2055146 -0.7105081), wk = 0.0032154 k( 46) = ( 0.4500000 -1.2329127 -0.7266560), wk = 0.0032154 k( 47) = ( 0.4600000 -1.2603107 -0.7428040), wk = 0.0032154 k( 48) = ( 0.4700000 -1.2877088 -0.7589519), wk = 0.0032154 k( 49) = ( 0.4800000 -1.3151068 -0.7750998), wk = 0.0032154 k( 50) = ( 0.4900000 -1.3425049 -0.7912477), wk = 0.0032154 k( 51) = ( 0.5000000 -1.3699029 -0.8073956), wk = 0.0032154 k( 52) = ( 0.5000000 -1.3699029 -0.8073956), wk = 0.0032154 k( 53) = ( 0.5000000 -1.3530173 -0.8360454), wk = 0.0032154 k( 54) = ( 0.5000000 -1.3361316 -0.8646952), wk = 0.0032154 k( 55) = ( 0.5000000 -1.3192460 -0.8933450), wk = 0.0032154 k( 56) = ( 0.5000000 -1.3023603 -0.9219949), wk = 0.0032154 k( 57) = ( 0.5000000 -1.2854746 -0.9506447), wk = 0.0032154 k( 58) = ( 0.5000000 -1.2685889 -0.9792945), wk = 0.0032154 k( 59) = ( 0.5000000 -1.2517033 -1.0079443), wk = 0.0032154 k( 60) = ( 0.5000000 -1.2348176 -1.0365941), wk = 0.0032154 k( 61) = ( 0.5000000 -1.2179319 -1.0652439), wk = 0.0032154 k( 62) = ( 0.5000000 -1.2010463 -1.0938937), wk = 0.0032154 k( 63) = ( 0.5000000 -1.1841606 -1.1225435), wk = 0.0032154 k( 64) = ( 0.5000000 -1.1672749 -1.1511933), wk = 0.0032154 k( 65) = ( 0.5000000 -1.1503892 -1.1798431), wk = 0.0032154 k( 66) = ( 0.5000000 -1.1335036 -1.2084929), wk = 0.0032154 k( 67) = ( 0.5000000 -1.1166179 -1.2371427), wk = 0.0032154 k( 68) = ( 0.5000000 -1.0997322 -1.2657925), wk = 0.0032154 k( 69) = ( 0.5000000 -1.0828466 -1.2944423), wk = 0.0032154 k( 70) = ( 0.5000000 -1.0659609 -1.3230922), wk = 0.0032154 k( 71) = ( 0.5000000 -1.0490752 -1.3517420), wk = 0.0032154 k( 72) = ( 0.5000000 -1.0321895 -1.3803918), wk = 0.0032154 k( 73) = ( 0.5000000 -1.0153039 -1.4090416), wk = 0.0032154 k( 74) = ( 0.5000000 -0.9984182 -1.4376914), wk = 0.0032154 k( 75) = ( 0.5000000 -0.9815325 -1.4663412), wk = 0.0032154 k( 76) = ( 0.5000000 -0.9646469 -1.4949910), wk = 0.0032154 k( 77) = ( 0.5000000 -0.9477612 -1.5236408), wk = 0.0032154 k( 78) = ( 0.5000000 -0.9308755 -1.5522906), wk = 0.0032154 k( 79) = ( 0.5000000 -0.9139899 -1.5809404), wk = 0.0032154 k( 80) = ( 0.5000000 -0.8971042 -1.6095902), wk = 0.0032154 k( 81) = ( 0.5000000 -0.8802185 -1.6382400), wk = 0.0032154 k( 82) = ( 0.5000000 -0.8633329 -1.6668898), wk = 0.0032154 k( 83) = ( 0.8263147 -0.8056434 -1.5626926), wk = 0.0032154 k( 84) = ( 0.8204876 -0.7896784 -1.5338570), wk = 0.0032154 k( 85) = ( 0.8146606 -0.7737135 -1.5050215), wk = 0.0032154 k( 86) = ( 0.8088335 -0.7577485 -1.4761859), wk = 0.0032154 k( 87) = ( 0.8030065 -0.7417835 -1.4473504), wk = 0.0032154 k( 88) = ( 0.7971794 -0.7258185 -1.4185148), wk = 0.0032154 k( 89) = ( 0.7913524 -0.7098535 -1.3896792), wk = 0.0032154 k( 90) = ( 0.7855253 -0.6938885 -1.3608437), wk = 0.0032154 k( 91) = ( 0.7796983 -0.6779236 -1.3320081), wk = 0.0032154 k( 92) = ( 0.7738712 -0.6619586 -1.3031726), wk = 0.0032154 k( 93) = ( 0.7680442 -0.6459936 -1.2743370), wk = 0.0032154 k( 94) = ( 0.7622171 -0.6300287 -1.2455015), wk = 0.0032154 k( 95) = ( 0.7563901 -0.6140637 -1.2166659), wk = 0.0032154 k( 96) = ( 0.7505630 -0.5980987 -1.1878303), wk = 0.0032154 k( 97) = ( 0.7447360 -0.5821337 -1.1589948), wk = 0.0032154 k( 98) = ( 0.7389090 -0.5661687 -1.1301593), wk = 0.0032154 k( 99) = ( 0.7330819 -0.5502038 -1.1013237), wk = 0.0032154 k( 100) = ( 0.7272549 -0.5342388 -1.0724881), wk = 0.0032154 k( 101) = ( 0.7214278 -0.5182738 -1.0436525), wk = 0.0032154 k( 102) = ( 0.7156008 -0.5023088 -1.0148170), wk = 0.0032154 k( 103) = ( 0.7097737 -0.4863438 -0.9859815), wk = 0.0032154 k( 104) = ( 0.7039467 -0.4703789 -0.9571459), wk = 0.0032154 k( 105) = ( 0.6981196 -0.4544139 -0.9283103), wk = 0.0032154 k( 106) = ( 0.6922926 -0.4384489 -0.8994748), wk = 0.0032154 k( 107) = ( 0.6864655 -0.4224839 -0.8706392), wk = 0.0032154 k( 108) = ( 0.6806385 -0.4065189 -0.8418037), wk = 0.0032154 k( 109) = ( 0.6748114 -0.3905540 -0.8129681), wk = 0.0032154 k( 110) = ( 0.6689844 -0.3745890 -0.7841326), wk = 0.0032154 k( 111) = ( 0.6631573 -0.3586240 -0.7552970), wk = 0.0032154 k( 112) = ( 0.6573303 -0.3426590 -0.7264614), wk = 0.0032154 k( 113) = ( 0.6515032 -0.3266940 -0.6976259), wk = 0.0032154 k( 114) = ( 0.6456762 -0.3107291 -0.6687903), wk = 0.0032154 k( 115) = ( 0.6398491 -0.2947641 -0.6399548), wk = 0.0032154 k( 116) = ( 0.6340221 -0.2787991 -0.6111192), wk = 0.0032154 k( 117) = ( 0.6281950 -0.2628341 -0.5822836), wk = 0.0032154 k( 118) = ( 0.6223680 -0.2468692 -0.5534481), wk = 0.0032154 k( 119) = ( 0.6165409 -0.2309042 -0.5246125), wk = 0.0032154 k( 120) = ( 0.6107139 -0.2149392 -0.4957770), wk = 0.0032154 k( 121) = ( 0.6048868 -0.1989742 -0.4669414), wk = 0.0032154 k( 122) = ( 0.5990598 -0.1830092 -0.4381059), wk = 0.0032154 k( 123) = ( 0.5932328 -0.1670443 -0.4092703), wk = 0.0032154 k( 124) = ( 0.5874057 -0.1510793 -0.3804347), wk = 0.0032154 k( 125) = ( 0.5815787 -0.1351143 -0.3515992), wk = 0.0032154 k( 126) = ( 0.5757516 -0.1191493 -0.3227636), wk = 0.0032154 k( 127) = ( 0.5699246 -0.1031843 -0.2939281), wk = 0.0032154 k( 128) = ( 0.5640975 -0.0872194 -0.2650925), wk = 0.0032154 k( 129) = ( 0.5582705 -0.0712544 -0.2362569), wk = 0.0032154 k( 130) = ( 0.5524434 -0.0552894 -0.2074214), wk = 0.0032154 k( 131) = ( 0.5466164 -0.0393244 -0.1785858), wk = 0.0032154 k( 132) = ( 0.5407893 -0.0233594 -0.1497503), wk = 0.0032154 k( 133) = ( 0.5349623 -0.0073945 -0.1209147), wk = 0.0032154 k( 134) = ( 0.5291352 0.0085705 -0.0920792), wk = 0.0032154 k( 135) = ( 0.5233082 0.0245355 -0.0632436), wk = 0.0032154 k( 136) = ( 0.5174811 0.0405005 -0.0344080), wk = 0.0032154 k( 137) = ( 0.5116541 0.0564655 -0.0055725), wk = 0.0032154 k( 138) = ( 0.5058270 0.0724304 0.0232631), wk = 0.0032154 k( 139) = ( 0.5000000 0.0883954 0.0520986), wk = 0.0032154 k( 140) = ( 0.5000000 0.0883954 0.0520986), wk = 0.0032154 k( 141) = ( 0.4687500 0.0828707 0.0488425), wk = 0.0032154 k( 142) = ( 0.4375000 0.0773460 0.0455863), wk = 0.0032154 k( 143) = ( 0.4062500 0.0718213 0.0423301), wk = 0.0032154 k( 144) = ( 0.3750000 0.0662966 0.0390740), wk = 0.0032154 k( 145) = ( 0.3437500 0.0607718 0.0358178), wk = 0.0032154 k( 146) = ( 0.3125000 0.0552471 0.0325616), wk = 0.0032154 k( 147) = ( 0.2812500 0.0497224 0.0293055), wk = 0.0032154 k( 148) = ( 0.2500000 0.0441977 0.0260493), wk = 0.0032154 k( 149) = ( 0.2187500 0.0386730 0.0227931), wk = 0.0032154 k( 150) = ( 0.1875000 0.0331483 0.0195370), wk = 0.0032154 k( 151) = ( 0.1562500 0.0276236 0.0162808), wk = 0.0032154 k( 152) = ( 0.1250000 0.0220989 0.0130247), wk = 0.0032154 k( 153) = ( 0.0937500 0.0165741 0.0097685), wk = 0.0032154 k( 154) = ( 0.0625000 0.0110494 0.0065123), wk = 0.0032154 k( 155) = ( 0.0312500 0.0055247 0.0032562), wk = 0.0032154 k( 156) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032154 k( 157) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032154 k( 158) = ( 0.0059095 -0.0161909 -0.0292437), wk = 0.0032154 k( 159) = ( 0.0118190 -0.0323819 -0.0584874), wk = 0.0032154 k( 160) = ( 0.0177286 -0.0485728 -0.0877310), wk = 0.0032154 k( 161) = ( 0.0236381 -0.0647638 -0.1169747), wk = 0.0032154 k( 162) = ( 0.0295476 -0.0809547 -0.1462184), wk = 0.0032154 k( 163) = ( 0.0354571 -0.0971456 -0.1754621), wk = 0.0032154 k( 164) = ( 0.0413666 -0.1133366 -0.2047058), wk = 0.0032154 k( 165) = ( 0.0472762 -0.1295275 -0.2339494), wk = 0.0032154 k( 166) = ( 0.0531857 -0.1457184 -0.2631931), wk = 0.0032154 k( 167) = ( 0.0590952 -0.1619094 -0.2924368), wk = 0.0032154 k( 168) = ( 0.0650047 -0.1781003 -0.3216805), wk = 0.0032154 k( 169) = ( 0.0709142 -0.1942913 -0.3509242), wk = 0.0032154 k( 170) = ( 0.0768238 -0.2104822 -0.3801679), wk = 0.0032154 k( 171) = ( 0.0827333 -0.2266732 -0.4094116), wk = 0.0032154 k( 172) = ( 0.0886428 -0.2428641 -0.4386552), wk = 0.0032154 k( 173) = ( 0.0945523 -0.2590550 -0.4678989), wk = 0.0032154 k( 174) = ( 0.1004619 -0.2752460 -0.4971426), wk = 0.0032154 k( 175) = ( 0.1063714 -0.2914369 -0.5263863), wk = 0.0032154 k( 176) = ( 0.1122809 -0.3076278 -0.5556299), wk = 0.0032154 k( 177) = ( 0.1181904 -0.3238188 -0.5848736), wk = 0.0032154 k( 178) = ( 0.1240999 -0.3400097 -0.6141173), wk = 0.0032154 k( 179) = ( 0.1300094 -0.3562007 -0.6433610), wk = 0.0032154 k( 180) = ( 0.1359190 -0.3723916 -0.6726047), wk = 0.0032154 k( 181) = ( 0.1418285 -0.3885825 -0.7018483), wk = 0.0032154 k( 182) = ( 0.1477380 -0.4047735 -0.7310920), wk = 0.0032154 k( 183) = ( 0.1536475 -0.4209644 -0.7603357), wk = 0.0032154 k( 184) = ( 0.1595571 -0.4371553 -0.7895794), wk = 0.0032154 k( 185) = ( 0.1654666 -0.4533463 -0.8188231), wk = 0.0032154 k( 186) = ( 0.1713761 -0.4695372 -0.8480668), wk = 0.0032154 k( 187) = ( 0.1772856 -0.4857282 -0.8773105), wk = 0.0032154 k( 188) = ( 0.1831951 -0.5019191 -0.9065541), wk = 0.0032154 k( 189) = ( 0.1891047 -0.5181101 -0.9357978), wk = 0.0032154 k( 190) = ( 0.1950142 -0.5343010 -0.9650415), wk = 0.0032154 k( 191) = ( 0.2009237 -0.5504919 -0.9942852), wk = 0.0032154 k( 192) = ( 0.2068332 -0.5666829 -1.0235289), wk = 0.0032154 k( 193) = ( 0.2127427 -0.5828738 -1.0527725), wk = 0.0032154 k( 194) = ( 0.2186523 -0.5990648 -1.0820162), wk = 0.0032154 k( 195) = ( 0.2245618 -0.6152557 -1.1112599), wk = 0.0032154 k( 196) = ( 0.2304713 -0.6314466 -1.1405036), wk = 0.0032154 k( 197) = ( 0.2363808 -0.6476376 -1.1697472), wk = 0.0032154 k( 198) = ( 0.2422903 -0.6638285 -1.1989909), wk = 0.0032154 k( 199) = ( 0.2481999 -0.6800194 -1.2282346), wk = 0.0032154 k( 200) = ( 0.2541094 -0.6962104 -1.2574783), wk = 0.0032154 k( 201) = ( 0.2600189 -0.7124013 -1.2867220), wk = 0.0032154 k( 202) = ( 0.2659284 -0.7285923 -1.3159656), wk = 0.0032154 k( 203) = ( 0.2718379 -0.7447832 -1.3452094), wk = 0.0032154 k( 204) = ( 0.2777475 -0.7609742 -1.3744531), wk = 0.0032154 k( 205) = ( 0.2836570 -0.7771651 -1.4036967), wk = 0.0032154 k( 206) = ( 0.2895665 -0.7933560 -1.4329404), wk = 0.0032154 k( 207) = ( 0.2954760 -0.8095470 -1.4621841), wk = 0.0032154 k( 208) = ( 0.3013856 -0.8257379 -1.4914278), wk = 0.0032154 k( 209) = ( 0.3072951 -0.8419288 -1.5206714), wk = 0.0032154 k( 210) = ( 0.3132046 -0.8581198 -1.5499151), wk = 0.0032154 k( 211) = ( 0.3191141 -0.8743107 -1.5791588), wk = 0.0032154 k( 212) = ( 0.3250236 -0.8905017 -1.6084025), wk = 0.0032154 k( 213) = ( 0.3309332 -0.9066926 -1.6376462), wk = 0.0032154 k( 214) = ( 0.3368427 -0.9228835 -1.6668898), wk = 0.0032154 k( 215) = ( 0.6631573 -0.8344881 -1.6147912), wk = 0.0032154 k( 216) = ( 0.6573303 -0.8015280 -1.6147912), wk = 0.0032154 k( 217) = ( 0.6515032 -0.7685679 -1.6147912), wk = 0.0032154 k( 218) = ( 0.6456762 -0.7356078 -1.6147912), wk = 0.0032154 k( 219) = ( 0.6398491 -0.7026476 -1.6147912), wk = 0.0032154 k( 220) = ( 0.6340221 -0.6696875 -1.6147912), wk = 0.0032154 k( 221) = ( 0.6281950 -0.6367274 -1.6147912), wk = 0.0032154 k( 222) = ( 0.6223680 -0.6037673 -1.6147912), wk = 0.0032154 k( 223) = ( 0.6165409 -0.5708071 -1.6147912), wk = 0.0032154 k( 224) = ( 0.6107139 -0.5378470 -1.6147912), wk = 0.0032154 k( 225) = ( 0.6048868 -0.5048868 -1.6147912), wk = 0.0032154 k( 226) = ( 0.5990598 -0.4719268 -1.6147912), wk = 0.0032154 k( 227) = ( 0.5932328 -0.4389666 -1.6147912), wk = 0.0032154 k( 228) = ( 0.5874057 -0.4060065 -1.6147912), wk = 0.0032154 k( 229) = ( 0.5815787 -0.3730463 -1.6147912), wk = 0.0032154 k( 230) = ( 0.5757516 -0.3400863 -1.6147912), wk = 0.0032154 k( 231) = ( 0.5699246 -0.3071261 -1.6147912), wk = 0.0032154 k( 232) = ( 0.5640975 -0.2741660 -1.6147912), wk = 0.0032154 k( 233) = ( 0.5582705 -0.2412058 -1.6147912), wk = 0.0032154 k( 234) = ( 0.5524434 -0.2082457 -1.6147912), wk = 0.0032154 k( 235) = ( 0.5466164 -0.1752856 -1.6147912), wk = 0.0032154 k( 236) = ( 0.5407893 -0.1423255 -1.6147912), wk = 0.0032154 k( 237) = ( 0.5349623 -0.1093653 -1.6147912), wk = 0.0032154 k( 238) = ( 0.5291352 -0.0764052 -1.6147912), wk = 0.0032154 k( 239) = ( 0.5233082 -0.0434451 -1.6147912), wk = 0.0032154 k( 240) = ( 0.5174811 -0.0104850 -1.6147912), wk = 0.0032154 k( 241) = ( 0.5116541 0.0224752 -1.6147912), wk = 0.0032154 k( 242) = ( 0.5058270 0.0554353 -1.6147912), wk = 0.0032154 k( 243) = ( 0.5000000 0.0883954 -1.6147912), wk = 0.0032154 k( 244) = ( 0.5000000 0.0883954 -1.6147912), wk = 0.0032154 k( 245) = ( 0.5271929 0.0932029 -1.6061081), wk = 0.0032154 k( 246) = ( 0.5543858 0.0980103 -1.5974250), wk = 0.0032154 k( 247) = ( 0.5815787 0.1028178 -1.5887419), wk = 0.0032154 k( 248) = ( 0.6087716 0.1076252 -1.5800588), wk = 0.0032154 k( 249) = ( 0.6359644 0.1124327 -1.5713757), wk = 0.0032154 k( 250) = ( 0.6631573 0.1172401 -1.5626926), wk = 0.0032154 k( 251) = ( 0.6631573 0.1172401 -1.5626926), wk = 0.0032154 k( 252) = ( 0.6597582 0.1166392 -1.5290511), wk = 0.0032154 k( 253) = ( 0.6563591 0.1160383 -1.4954096), wk = 0.0032154 k( 254) = ( 0.6529600 0.1154373 -1.4617682), wk = 0.0032154 k( 255) = ( 0.6495609 0.1148364 -1.4281266), wk = 0.0032154 k( 256) = ( 0.6461618 0.1142355 -1.3944852), wk = 0.0032154 k( 257) = ( 0.6427627 0.1136345 -1.3608437), wk = 0.0032154 k( 258) = ( 0.6393636 0.1130336 -1.3272022), wk = 0.0032154 k( 259) = ( 0.6359644 0.1124327 -1.2935607), wk = 0.0032154 k( 260) = ( 0.6325653 0.1118317 -1.2599192), wk = 0.0032154 k( 261) = ( 0.6291662 0.1112308 -1.2262778), wk = 0.0032154 k( 262) = ( 0.6257671 0.1106299 -1.1926363), wk = 0.0032154 k( 263) = ( 0.6223680 0.1100289 -1.1589948), wk = 0.0032154 k( 264) = ( 0.6189689 0.1094280 -1.1253533), wk = 0.0032154 k( 265) = ( 0.6155698 0.1088271 -1.0917118), wk = 0.0032154 k( 266) = ( 0.6121707 0.1082261 -1.0580703), wk = 0.0032154 k( 267) = ( 0.6087716 0.1076252 -1.0244288), wk = 0.0032154 k( 268) = ( 0.6053724 0.1070243 -0.9907874), wk = 0.0032154 k( 269) = ( 0.6019733 0.1064234 -0.9571459), wk = 0.0032154 k( 270) = ( 0.5985742 0.1058224 -0.9235044), wk = 0.0032154 k( 271) = ( 0.5951751 0.1052215 -0.8898629), wk = 0.0032154 k( 272) = ( 0.5917760 0.1046206 -0.8562214), wk = 0.0032154 k( 273) = ( 0.5883769 0.1040196 -0.8225800), wk = 0.0032154 k( 274) = ( 0.5849778 0.1034187 -0.7889385), wk = 0.0032154 k( 275) = ( 0.5815787 0.1028178 -0.7552970), wk = 0.0032154 k( 276) = ( 0.5781795 0.1022168 -0.7216555), wk = 0.0032154 k( 277) = ( 0.5747804 0.1016159 -0.6880140), wk = 0.0032154 k( 278) = ( 0.5713813 0.1010150 -0.6543725), wk = 0.0032154 k( 279) = ( 0.5679822 0.1004140 -0.6207310), wk = 0.0032154 k( 280) = ( 0.5645831 0.0998131 -0.5870896), wk = 0.0032154 k( 281) = ( 0.5611840 0.0992122 -0.5534481), wk = 0.0032154 k( 282) = ( 0.5577849 0.0986112 -0.5198066), wk = 0.0032154 k( 283) = ( 0.5543858 0.0980103 -0.4861651), wk = 0.0032154 k( 284) = ( 0.5509867 0.0974094 -0.4525236), wk = 0.0032154 k( 285) = ( 0.5475876 0.0968084 -0.4188821), wk = 0.0032154 k( 286) = ( 0.5441884 0.0962075 -0.3852407), wk = 0.0032154 k( 287) = ( 0.5407893 0.0956066 -0.3515992), wk = 0.0032154 k( 288) = ( 0.5373902 0.0950057 -0.3179577), wk = 0.0032154 k( 289) = ( 0.5339911 0.0944047 -0.2843162), wk = 0.0032154 k( 290) = ( 0.5305920 0.0938038 -0.2506747), wk = 0.0032154 k( 291) = ( 0.5271929 0.0932029 -0.2170333), wk = 0.0032154 k( 292) = ( 0.5237938 0.0926019 -0.1833918), wk = 0.0032154 k( 293) = ( 0.5203947 0.0920010 -0.1497503), wk = 0.0032154 k( 294) = ( 0.5169956 0.0914001 -0.1161088), wk = 0.0032154 k( 295) = ( 0.5135964 0.0907991 -0.0824673), wk = 0.0032154 k( 296) = ( 0.5101973 0.0901982 -0.0488258), wk = 0.0032154 k( 297) = ( 0.5067982 0.0895973 -0.0151843), wk = 0.0032154 k( 298) = ( 0.5033991 0.0889963 0.0184572), wk = 0.0032154 k( 299) = ( 0.5000000 0.0883954 0.0520986), wk = 0.0032154 k( 300) = ( 0.5000000 -1.3699029 -0.8073956), wk = 0.0032154 k( 301) = ( 0.5296650 -1.3618670 -0.8026594), wk = 0.0032154 k( 302) = ( 0.5593299 -1.3538311 -0.7979231), wk = 0.0032154 k( 303) = ( 0.5889949 -1.3457951 -0.7931869), wk = 0.0032154 k( 304) = ( 0.6186599 -1.3377592 -0.7884507), wk = 0.0032154 k( 305) = ( 0.6483248 -1.3297232 -0.7837144), wk = 0.0032154 k( 306) = ( 0.6779898 -1.3216873 -0.7789782), wk = 0.0032154 k( 307) = ( 0.7076548 -1.3136513 -0.7742419), wk = 0.0032154 k( 308) = ( 0.7373198 -1.3056154 -0.7695057), wk = 0.0032154 k( 309) = ( 0.7669847 -1.2975794 -0.7647695), wk = 0.0032154 k( 310) = ( 0.7966497 -1.2895435 -0.7600332), wk = 0.0032154 k( 311) = ( 0.8263147 -1.2815076 -0.7552970), wk = 0.0032154 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032154 k( 2) = ( 0.0100000 0.0000000 -0.0000000), wk = 0.0032154 k( 3) = ( 0.0200000 0.0000000 -0.0000000), wk = 0.0032154 k( 4) = ( 0.0300000 0.0000000 -0.0000000), wk = 0.0032154 k( 5) = ( 0.0400000 0.0000000 -0.0000000), wk = 0.0032154 k( 6) = ( 0.0500000 0.0000000 -0.0000000), wk = 0.0032154 k( 7) = ( 0.0600000 0.0000000 -0.0000000), wk = 0.0032154 k( 8) = ( 0.0700000 0.0000000 -0.0000000), wk = 0.0032154 k( 9) = ( 0.0800000 0.0000000 -0.0000000), wk = 0.0032154 k( 10) = ( 0.0900000 -0.0000000 -0.0000000), wk = 0.0032154 k( 11) = ( 0.1000000 0.0000000 -0.0000000), wk = 0.0032154 k( 12) = ( 0.1100000 0.0000000 -0.0000000), wk = 0.0032154 k( 13) = ( 0.1200000 0.0000000 -0.0000000), wk = 0.0032154 k( 14) = ( 0.1300000 -0.0000000 -0.0000000), wk = 0.0032154 k( 15) = ( 0.1400000 0.0000000 -0.0000000), wk = 0.0032154 k( 16) = ( 0.1500000 -0.0000000 -0.0000000), wk = 0.0032154 k( 17) = ( 0.1600000 0.0000000 -0.0000000), wk = 0.0032154 k( 18) = ( 0.1700000 -0.0000000 -0.0000000), wk = 0.0032154 k( 19) = ( 0.1800000 -0.0000000 -0.0000000), wk = 0.0032154 k( 20) = ( 0.1900000 -0.0000000 -0.0000000), wk = 0.0032154 k( 21) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0032154 k( 22) = ( 0.2100000 -0.0000000 -0.0000000), wk = 0.0032154 k( 23) = ( 0.2200000 0.0000000 -0.0000000), wk = 0.0032154 k( 24) = ( 0.2300000 0.0000000 -0.0000000), wk = 0.0032154 k( 25) = ( 0.2400000 0.0000000 -0.0000000), wk = 0.0032154 k( 26) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0032154 k( 27) = ( 0.2600000 -0.0000000 -0.0000000), wk = 0.0032154 k( 28) = ( 0.2700000 -0.0000000 -0.0000000), wk = 0.0032154 k( 29) = ( 0.2800000 0.0000000 -0.0000000), wk = 0.0032154 k( 30) = ( 0.2900000 0.0000000 -0.0000000), wk = 0.0032154 k( 31) = ( 0.3000000 -0.0000000 -0.0000000), wk = 0.0032154 k( 32) = ( 0.3100000 0.0000000 -0.0000000), wk = 0.0032154 k( 33) = ( 0.3200000 0.0000000 -0.0000000), wk = 0.0032154 k( 34) = ( 0.3300000 0.0000000 -0.0000000), wk = 0.0032154 k( 35) = ( 0.3400000 -0.0000000 -0.0000000), wk = 0.0032154 k( 36) = ( 0.3500000 -0.0000000 -0.0000000), wk = 0.0032154 k( 37) = ( 0.3600000 -0.0000000 -0.0000000), wk = 0.0032154 k( 38) = ( 0.3700000 -0.0000000 -0.0000000), wk = 0.0032154 k( 39) = ( 0.3800000 -0.0000000 -0.0000000), wk = 0.0032154 k( 40) = ( 0.3900000 -0.0000000 -0.0000000), wk = 0.0032154 k( 41) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0032154 k( 42) = ( 0.4100000 -0.0000000 -0.0000000), wk = 0.0032154 k( 43) = ( 0.4200000 -0.0000000 -0.0000000), wk = 0.0032154 k( 44) = ( 0.4300000 0.0000000 -0.0000000), wk = 0.0032154 k( 45) = ( 0.4400000 0.0000000 -0.0000000), wk = 0.0032154 k( 46) = ( 0.4500000 0.0000000 -0.0000000), wk = 0.0032154 k( 47) = ( 0.4600000 0.0000000 -0.0000000), wk = 0.0032154 k( 48) = ( 0.4700000 0.0000000 0.0000000), wk = 0.0032154 k( 49) = ( 0.4800000 0.0000000 -0.0000000), wk = 0.0032154 k( 50) = ( 0.4900000 0.0000000 -0.0000000), wk = 0.0032154 k( 51) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0032154 k( 52) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0032154 k( 53) = ( 0.5000000 0.0057895 -0.0057895), wk = 0.0032154 k( 54) = ( 0.5000000 0.0115790 -0.0115790), wk = 0.0032154 k( 55) = ( 0.5000000 0.0173685 -0.0173685), wk = 0.0032154 k( 56) = ( 0.5000000 0.0231581 -0.0231581), wk = 0.0032154 k( 57) = ( 0.5000000 0.0289476 -0.0289476), wk = 0.0032154 k( 58) = ( 0.5000000 0.0347371 -0.0347371), wk = 0.0032154 k( 59) = ( 0.5000000 0.0405266 -0.0405266), wk = 0.0032154 k( 60) = ( 0.5000000 0.0463161 -0.0463161), wk = 0.0032154 k( 61) = ( 0.5000000 0.0521056 -0.0521056), wk = 0.0032154 k( 62) = ( 0.5000000 0.0578951 -0.0578951), wk = 0.0032154 k( 63) = ( 0.5000000 0.0636846 -0.0636846), wk = 0.0032154 k( 64) = ( 0.5000000 0.0694741 -0.0694741), wk = 0.0032154 k( 65) = ( 0.5000000 0.0752637 -0.0752637), wk = 0.0032154 k( 66) = ( 0.5000000 0.0810532 -0.0810532), wk = 0.0032154 k( 67) = ( 0.5000000 0.0868427 -0.0868427), wk = 0.0032154 k( 68) = ( 0.5000000 0.0926322 -0.0926322), wk = 0.0032154 k( 69) = ( 0.5000000 0.0984217 -0.0984217), wk = 0.0032154 k( 70) = ( 0.5000000 0.1042112 -0.1042112), wk = 0.0032154 k( 71) = ( 0.5000000 0.1100007 -0.1100007), wk = 0.0032154 k( 72) = ( 0.5000000 0.1157902 -0.1157902), wk = 0.0032154 k( 73) = ( 0.5000000 0.1215797 -0.1215797), wk = 0.0032154 k( 74) = ( 0.5000000 0.1273692 -0.1273693), wk = 0.0032154 k( 75) = ( 0.5000000 0.1331588 -0.1331588), wk = 0.0032154 k( 76) = ( 0.5000000 0.1389483 -0.1389483), wk = 0.0032154 k( 77) = ( 0.5000000 0.1447378 -0.1447378), wk = 0.0032154 k( 78) = ( 0.5000000 0.1505273 -0.1505273), wk = 0.0032154 k( 79) = ( 0.5000000 0.1563168 -0.1563168), wk = 0.0032154 k( 80) = ( 0.5000000 0.1621063 -0.1621063), wk = 0.0032154 k( 81) = ( 0.5000000 0.1678958 -0.1678958), wk = 0.0032154 k( 82) = ( 0.5000000 0.1736853 -0.1736853), wk = 0.0032154 k( 83) = ( 0.8263147 0.5000000 0.1736853), wk = 0.0032154 k( 84) = ( 0.8204876 0.5000000 0.1795124), wk = 0.0032154 k( 85) = ( 0.8146606 0.5000000 0.1853394), wk = 0.0032154 k( 86) = ( 0.8088335 0.5000000 0.1911665), wk = 0.0032154 k( 87) = ( 0.8030065 0.5000000 0.1969935), wk = 0.0032154 k( 88) = ( 0.7971794 0.5000000 0.2028206), wk = 0.0032154 k( 89) = ( 0.7913524 0.5000000 0.2086476), wk = 0.0032154 k( 90) = ( 0.7855253 0.5000000 0.2144747), wk = 0.0032154 k( 91) = ( 0.7796983 0.5000000 0.2203017), wk = 0.0032154 k( 92) = ( 0.7738712 0.5000000 0.2261288), wk = 0.0032154 k( 93) = ( 0.7680442 0.5000000 0.2319558), wk = 0.0032154 k( 94) = ( 0.7622171 0.5000000 0.2377829), wk = 0.0032154 k( 95) = ( 0.7563901 0.5000000 0.2436099), wk = 0.0032154 k( 96) = ( 0.7505630 0.5000000 0.2494370), wk = 0.0032154 k( 97) = ( 0.7447360 0.5000000 0.2552640), wk = 0.0032154 k( 98) = ( 0.7389090 0.5000000 0.2610910), wk = 0.0032154 k( 99) = ( 0.7330819 0.5000000 0.2669181), wk = 0.0032154 k( 100) = ( 0.7272549 0.5000000 0.2727451), wk = 0.0032154 k( 101) = ( 0.7214278 0.5000000 0.2785722), wk = 0.0032154 k( 102) = ( 0.7156008 0.5000000 0.2843992), wk = 0.0032154 k( 103) = ( 0.7097737 0.5000000 0.2902263), wk = 0.0032154 k( 104) = ( 0.7039467 0.5000000 0.2960533), wk = 0.0032154 k( 105) = ( 0.6981196 0.5000000 0.3018804), wk = 0.0032154 k( 106) = ( 0.6922926 0.5000000 0.3077074), wk = 0.0032154 k( 107) = ( 0.6864655 0.5000000 0.3135345), wk = 0.0032154 k( 108) = ( 0.6806385 0.5000000 0.3193615), wk = 0.0032154 k( 109) = ( 0.6748114 0.5000000 0.3251886), wk = 0.0032154 k( 110) = ( 0.6689844 0.5000000 0.3310156), wk = 0.0032154 k( 111) = ( 0.6631573 0.5000000 0.3368427), wk = 0.0032154 k( 112) = ( 0.6573303 0.5000000 0.3426697), wk = 0.0032154 k( 113) = ( 0.6515032 0.5000000 0.3484968), wk = 0.0032154 k( 114) = ( 0.6456762 0.5000000 0.3543238), wk = 0.0032154 k( 115) = ( 0.6398491 0.5000000 0.3601509), wk = 0.0032154 k( 116) = ( 0.6340221 0.5000000 0.3659779), wk = 0.0032154 k( 117) = ( 0.6281950 0.5000000 0.3718050), wk = 0.0032154 k( 118) = ( 0.6223680 0.5000000 0.3776320), wk = 0.0032154 k( 119) = ( 0.6165409 0.5000000 0.3834590), wk = 0.0032154 k( 120) = ( 0.6107139 0.5000000 0.3892861), wk = 0.0032154 k( 121) = ( 0.6048868 0.5000000 0.3951132), wk = 0.0032154 k( 122) = ( 0.5990598 0.5000000 0.4009402), wk = 0.0032154 k( 123) = ( 0.5932328 0.5000000 0.4067672), wk = 0.0032154 k( 124) = ( 0.5874057 0.5000000 0.4125943), wk = 0.0032154 k( 125) = ( 0.5815787 0.5000000 0.4184213), wk = 0.0032154 k( 126) = ( 0.5757516 0.5000000 0.4242484), wk = 0.0032154 k( 127) = ( 0.5699246 0.5000000 0.4300754), wk = 0.0032154 k( 128) = ( 0.5640975 0.5000000 0.4359025), wk = 0.0032154 k( 129) = ( 0.5582705 0.5000000 0.4417295), wk = 0.0032154 k( 130) = ( 0.5524434 0.5000000 0.4475566), wk = 0.0032154 k( 131) = ( 0.5466164 0.5000000 0.4533836), wk = 0.0032154 k( 132) = ( 0.5407893 0.5000000 0.4592107), wk = 0.0032154 k( 133) = ( 0.5349623 0.5000000 0.4650377), wk = 0.0032154 k( 134) = ( 0.5291352 0.5000000 0.4708648), wk = 0.0032154 k( 135) = ( 0.5233082 0.5000000 0.4766918), wk = 0.0032154 k( 136) = ( 0.5174811 0.5000000 0.4825189), wk = 0.0032154 k( 137) = ( 0.5116541 0.5000000 0.4883459), wk = 0.0032154 k( 138) = ( 0.5058270 0.5000000 0.4941729), wk = 0.0032154 k( 139) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032154 k( 140) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032154 k( 141) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0032154 k( 142) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0032154 k( 143) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0032154 k( 144) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0032154 k( 145) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0032154 k( 146) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0032154 k( 147) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0032154 k( 148) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032154 k( 149) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0032154 k( 150) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0032154 k( 151) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0032154 k( 152) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0032154 k( 153) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0032154 k( 154) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0032154 k( 155) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0032154 k( 156) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032154 k( 157) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032154 k( 158) = ( 0.0059095 0.0000000 -0.0059095), wk = 0.0032154 k( 159) = ( 0.0118190 0.0000000 -0.0118190), wk = 0.0032154 k( 160) = ( 0.0177286 0.0000000 -0.0177286), wk = 0.0032154 k( 161) = ( 0.0236381 0.0000000 -0.0236381), wk = 0.0032154 k( 162) = ( 0.0295476 -0.0000000 -0.0295476), wk = 0.0032154 k( 163) = ( 0.0354571 0.0000000 -0.0354571), wk = 0.0032154 k( 164) = ( 0.0413666 -0.0000000 -0.0413666), wk = 0.0032154 k( 165) = ( 0.0472762 0.0000000 -0.0472762), wk = 0.0032154 k( 166) = ( 0.0531857 -0.0000000 -0.0531857), wk = 0.0032154 k( 167) = ( 0.0590952 -0.0000000 -0.0590952), wk = 0.0032154 k( 168) = ( 0.0650047 -0.0000000 -0.0650047), wk = 0.0032154 k( 169) = ( 0.0709142 -0.0000000 -0.0709143), wk = 0.0032154 k( 170) = ( 0.0768238 0.0000000 -0.0768238), wk = 0.0032154 k( 171) = ( 0.0827333 -0.0000000 -0.0827333), wk = 0.0032154 k( 172) = ( 0.0886428 0.0000000 -0.0886428), wk = 0.0032154 k( 173) = ( 0.0945523 0.0000000 -0.0945523), wk = 0.0032154 k( 174) = ( 0.1004619 -0.0000000 -0.1004619), wk = 0.0032154 k( 175) = ( 0.1063714 0.0000000 -0.1063714), wk = 0.0032154 k( 176) = ( 0.1122809 -0.0000000 -0.1122809), wk = 0.0032154 k( 177) = ( 0.1181904 0.0000000 -0.1181904), wk = 0.0032154 k( 178) = ( 0.1240999 -0.0000000 -0.1240999), wk = 0.0032154 k( 179) = ( 0.1300094 -0.0000000 -0.1300094), wk = 0.0032154 k( 180) = ( 0.1359190 0.0000000 -0.1359190), wk = 0.0032154 k( 181) = ( 0.1418285 -0.0000000 -0.1418285), wk = 0.0032154 k( 182) = ( 0.1477380 0.0000000 -0.1477380), wk = 0.0032154 k( 183) = ( 0.1536475 -0.0000000 -0.1536475), wk = 0.0032154 k( 184) = ( 0.1595571 0.0000000 -0.1595571), wk = 0.0032154 k( 185) = ( 0.1654666 -0.0000000 -0.1654666), wk = 0.0032154 k( 186) = ( 0.1713761 -0.0000000 -0.1713761), wk = 0.0032154 k( 187) = ( 0.1772856 0.0000000 -0.1772856), wk = 0.0032154 k( 188) = ( 0.1831951 -0.0000000 -0.1831951), wk = 0.0032154 k( 189) = ( 0.1891047 0.0000000 -0.1891047), wk = 0.0032154 k( 190) = ( 0.1950142 0.0000000 -0.1950142), wk = 0.0032154 k( 191) = ( 0.2009237 -0.0000000 -0.2009237), wk = 0.0032154 k( 192) = ( 0.2068332 0.0000000 -0.2068332), wk = 0.0032154 k( 193) = ( 0.2127427 0.0000000 -0.2127427), wk = 0.0032154 k( 194) = ( 0.2186523 0.0000000 -0.2186523), wk = 0.0032154 k( 195) = ( 0.2245618 -0.0000000 -0.2245618), wk = 0.0032154 k( 196) = ( 0.2304713 0.0000000 -0.2304713), wk = 0.0032154 k( 197) = ( 0.2363808 0.0000000 -0.2363808), wk = 0.0032154 k( 198) = ( 0.2422903 -0.0000000 -0.2422903), wk = 0.0032154 k( 199) = ( 0.2481999 -0.0000000 -0.2481999), wk = 0.0032154 k( 200) = ( 0.2541094 -0.0000000 -0.2541094), wk = 0.0032154 k( 201) = ( 0.2600189 -0.0000000 -0.2600189), wk = 0.0032154 k( 202) = ( 0.2659284 0.0000000 -0.2659284), wk = 0.0032154 k( 203) = ( 0.2718379 0.0000000 -0.2718379), wk = 0.0032154 k( 204) = ( 0.2777475 0.0000000 -0.2777475), wk = 0.0032154 k( 205) = ( 0.2836570 -0.0000000 -0.2836570), wk = 0.0032154 k( 206) = ( 0.2895665 -0.0000000 -0.2895665), wk = 0.0032154 k( 207) = ( 0.2954760 0.0000000 -0.2954760), wk = 0.0032154 k( 208) = ( 0.3013856 -0.0000000 -0.3013856), wk = 0.0032154 k( 209) = ( 0.3072951 0.0000000 -0.3072951), wk = 0.0032154 k( 210) = ( 0.3132046 -0.0000000 -0.3132046), wk = 0.0032154 k( 211) = ( 0.3191141 0.0000000 -0.3191141), wk = 0.0032154 k( 212) = ( 0.3250236 0.0000000 -0.3250236), wk = 0.0032154 k( 213) = ( 0.3309332 -0.0000000 -0.3309332), wk = 0.0032154 k( 214) = ( 0.3368427 -0.0000000 -0.3368427), wk = 0.0032154 k( 215) = ( 0.6631573 0.3368427 -0.0000000), wk = 0.0032154 k( 216) = ( 0.6573303 0.3426697 -0.0000000), wk = 0.0032154 k( 217) = ( 0.6515032 0.3484968 -0.0000000), wk = 0.0032154 k( 218) = ( 0.6456762 0.3543238 -0.0000000), wk = 0.0032154 k( 219) = ( 0.6398491 0.3601509 -0.0000000), wk = 0.0032154 k( 220) = ( 0.6340221 0.3659779 -0.0000000), wk = 0.0032154 k( 221) = ( 0.6281950 0.3718050 -0.0000000), wk = 0.0032154 k( 222) = ( 0.6223680 0.3776320 -0.0000000), wk = 0.0032154 k( 223) = ( 0.6165409 0.3834591 -0.0000000), wk = 0.0032154 k( 224) = ( 0.6107139 0.3892861 -0.0000000), wk = 0.0032154 k( 225) = ( 0.6048868 0.3951132 -0.0000000), wk = 0.0032154 k( 226) = ( 0.5990598 0.4009402 -0.0000000), wk = 0.0032154 k( 227) = ( 0.5932328 0.4067672 -0.0000000), wk = 0.0032154 k( 228) = ( 0.5874057 0.4125943 -0.0000000), wk = 0.0032154 k( 229) = ( 0.5815787 0.4184213 -0.0000000), wk = 0.0032154 k( 230) = ( 0.5757516 0.4242484 -0.0000000), wk = 0.0032154 k( 231) = ( 0.5699246 0.4300754 -0.0000000), wk = 0.0032154 k( 232) = ( 0.5640975 0.4359025 -0.0000000), wk = 0.0032154 k( 233) = ( 0.5582705 0.4417295 -0.0000000), wk = 0.0032154 k( 234) = ( 0.5524434 0.4475566 -0.0000000), wk = 0.0032154 k( 235) = ( 0.5466164 0.4533836 -0.0000000), wk = 0.0032154 k( 236) = ( 0.5407893 0.4592107 -0.0000000), wk = 0.0032154 k( 237) = ( 0.5349623 0.4650377 -0.0000000), wk = 0.0032154 k( 238) = ( 0.5291352 0.4708648 -0.0000000), wk = 0.0032154 k( 239) = ( 0.5233082 0.4766918 -0.0000000), wk = 0.0032154 k( 240) = ( 0.5174811 0.4825189 -0.0000000), wk = 0.0032154 k( 241) = ( 0.5116541 0.4883459 -0.0000000), wk = 0.0032154 k( 242) = ( 0.5058270 0.4941729 -0.0000000), wk = 0.0032154 k( 243) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032154 k( 244) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032154 k( 245) = ( 0.5271929 0.5271929 0.0289476), wk = 0.0032154 k( 246) = ( 0.5543858 0.5543858 0.0578951), wk = 0.0032154 k( 247) = ( 0.5815787 0.5815787 0.0868427), wk = 0.0032154 k( 248) = ( 0.6087716 0.6087716 0.1157902), wk = 0.0032154 k( 249) = ( 0.6359644 0.6359644 0.1447378), wk = 0.0032154 k( 250) = ( 0.6631573 0.6631573 0.1736853), wk = 0.0032154 k( 251) = ( 0.6631573 0.6631573 0.1736853), wk = 0.0032154 k( 252) = ( 0.6597582 0.6597582 0.1804836), wk = 0.0032154 k( 253) = ( 0.6563591 0.6563591 0.1872818), wk = 0.0032154 k( 254) = ( 0.6529600 0.6529600 0.1940800), wk = 0.0032154 k( 255) = ( 0.6495609 0.6495609 0.2008782), wk = 0.0032154 k( 256) = ( 0.6461618 0.6461618 0.2076764), wk = 0.0032154 k( 257) = ( 0.6427627 0.6427627 0.2144747), wk = 0.0032154 k( 258) = ( 0.6393636 0.6393636 0.2212729), wk = 0.0032154 k( 259) = ( 0.6359644 0.6359644 0.2280711), wk = 0.0032154 k( 260) = ( 0.6325653 0.6325653 0.2348693), wk = 0.0032154 k( 261) = ( 0.6291662 0.6291662 0.2416676), wk = 0.0032154 k( 262) = ( 0.6257671 0.6257671 0.2484658), wk = 0.0032154 k( 263) = ( 0.6223680 0.6223680 0.2552640), wk = 0.0032154 k( 264) = ( 0.6189689 0.6189689 0.2620622), wk = 0.0032154 k( 265) = ( 0.6155698 0.6155698 0.2688604), wk = 0.0032154 k( 266) = ( 0.6121707 0.6121707 0.2756587), wk = 0.0032154 k( 267) = ( 0.6087716 0.6087716 0.2824569), wk = 0.0032154 k( 268) = ( 0.6053724 0.6053724 0.2892551), wk = 0.0032154 k( 269) = ( 0.6019733 0.6019733 0.2960533), wk = 0.0032154 k( 270) = ( 0.5985742 0.5985742 0.3028516), wk = 0.0032154 k( 271) = ( 0.5951751 0.5951751 0.3096498), wk = 0.0032154 k( 272) = ( 0.5917760 0.5917760 0.3164480), wk = 0.0032154 k( 273) = ( 0.5883769 0.5883769 0.3232462), wk = 0.0032154 k( 274) = ( 0.5849778 0.5849778 0.3300444), wk = 0.0032154 k( 275) = ( 0.5815787 0.5815787 0.3368427), wk = 0.0032154 k( 276) = ( 0.5781795 0.5781795 0.3436409), wk = 0.0032154 k( 277) = ( 0.5747804 0.5747804 0.3504391), wk = 0.0032154 k( 278) = ( 0.5713813 0.5713813 0.3572373), wk = 0.0032154 k( 279) = ( 0.5679822 0.5679822 0.3640356), wk = 0.0032154 k( 280) = ( 0.5645831 0.5645831 0.3708338), wk = 0.0032154 k( 281) = ( 0.5611840 0.5611840 0.3776320), wk = 0.0032154 k( 282) = ( 0.5577849 0.5577849 0.3844302), wk = 0.0032154 k( 283) = ( 0.5543858 0.5543858 0.3912285), wk = 0.0032154 k( 284) = ( 0.5509867 0.5509867 0.3980267), wk = 0.0032154 k( 285) = ( 0.5475876 0.5475876 0.4048249), wk = 0.0032154 k( 286) = ( 0.5441884 0.5441884 0.4116231), wk = 0.0032154 k( 287) = ( 0.5407893 0.5407893 0.4184213), wk = 0.0032154 k( 288) = ( 0.5373902 0.5373902 0.4252196), wk = 0.0032154 k( 289) = ( 0.5339911 0.5339911 0.4320178), wk = 0.0032154 k( 290) = ( 0.5305920 0.5305920 0.4388160), wk = 0.0032154 k( 291) = ( 0.5271929 0.5271929 0.4456142), wk = 0.0032154 k( 292) = ( 0.5237938 0.5237938 0.4524125), wk = 0.0032154 k( 293) = ( 0.5203947 0.5203947 0.4592107), wk = 0.0032154 k( 294) = ( 0.5169956 0.5169956 0.4660089), wk = 0.0032154 k( 295) = ( 0.5135964 0.5135964 0.4728071), wk = 0.0032154 k( 296) = ( 0.5101973 0.5101973 0.4796053), wk = 0.0032154 k( 297) = ( 0.5067982 0.5067982 0.4864036), wk = 0.0032154 k( 298) = ( 0.5033991 0.5033991 0.4932018), wk = 0.0032154 k( 299) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032154 k( 300) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0032154 k( 301) = ( 0.5296650 0.0306221 0.0306221), wk = 0.0032154 k( 302) = ( 0.5593299 0.0612441 0.0612441), wk = 0.0032154 k( 303) = ( 0.5889949 0.0918662 0.0918662), wk = 0.0032154 k( 304) = ( 0.6186599 0.1224882 0.1224882), wk = 0.0032154 k( 305) = ( 0.6483248 0.1531103 0.1531103), wk = 0.0032154 k( 306) = ( 0.6779898 0.1837324 0.1837324), wk = 0.0032154 k( 307) = ( 0.7076548 0.2143544 0.2143544), wk = 0.0032154 k( 308) = ( 0.7373198 0.2449765 0.2449765), wk = 0.0032154 k( 309) = ( 0.7669847 0.2755985 0.2755985), wk = 0.0032154 k( 310) = ( 0.7966497 0.3062206 0.3062206), wk = 0.0032154 k( 311) = ( 0.8263147 0.3368427 0.3368427), wk = 0.0032154 Dense grid: 81959 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 40349 G-vectors FFT dimensions: ( 96, 96, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 296, 40) NL pseudopotentials 0.29 Mb ( 148, 128) Each V/rho on FFT grid 0.88 Mb ( 57600) Each G-vector array 0.02 Mb ( 2277) G-vector shells 0.01 Mb ( 1860) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.72 Mb ( 296, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.16 Mb ( 128, 2, 40) The potential is recalculated from file : ./ZrIN.save/charge-density.dat Starting wfc are 68 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 5.1 secs Computing kpt #: 2 total cpu time spent up to now is 7.4 secs Computing kpt #: 3 total cpu time spent up to now is 9.7 secs Computing kpt #: 4 total cpu time spent up to now is 12.0 secs Computing kpt #: 5 total cpu time spent up to now is 14.3 secs Computing kpt #: 6 total cpu time spent up to now is 16.6 secs Computing kpt #: 7 total cpu time spent up to now is 18.9 secs Computing kpt #: 8 total cpu time spent up to now is 21.2 secs Computing kpt #: 9 total cpu time spent up to now is 23.4 secs Computing kpt #: 10 total cpu time spent up to now is 25.7 secs Computing kpt #: 11 total cpu time spent up to now is 27.7 secs Computing kpt #: 12 total cpu time spent up to now is 29.7 secs Computing kpt #: 13 total cpu time spent up to now is 31.6 secs Computing kpt #: 14 total cpu time spent up to now is 33.4 secs Computing kpt #: 15 total cpu time spent up to now is 35.2 secs Computing kpt #: 16 total cpu time spent up to now is 37.0 secs Computing kpt #: 17 total cpu time spent up to now is 38.7 secs Computing kpt #: 18 total cpu time spent up to now is 40.4 secs Computing kpt #: 19 total cpu time spent up to now is 42.0 secs Computing kpt #: 20 total cpu time spent up to now is 43.7 secs Computing kpt #: 21 total cpu time spent up to now is 45.3 secs Computing kpt #: 22 total cpu time spent up to now is 46.7 secs Computing kpt #: 23 total cpu time spent up to now is 48.1 secs Computing kpt #: 24 total cpu time spent up to now is 49.5 secs Computing kpt #: 25 total cpu time spent up to now is 50.9 secs Computing kpt #: 26 total cpu time spent up to now is 52.2 secs Computing kpt #: 27 total cpu time spent up to now is 53.7 secs Computing kpt #: 28 total cpu time spent up to now is 55.1 secs Computing kpt #: 29 total cpu time spent up to now is 56.8 secs Computing kpt #: 30 total cpu time spent up to now is 58.5 secs Computing kpt #: 31 total cpu time spent up to now is 60.4 secs Computing kpt #: 32 total cpu time spent up to now is 62.3 secs Computing kpt #: 33 total cpu time spent up to now is 64.4 secs Computing kpt #: 34 total cpu time spent up to now is 66.8 secs Computing kpt #: 35 total cpu time spent up to now is 69.1 secs Computing kpt #: 36 total cpu time spent up to now is 71.2 secs Computing kpt #: 37 total cpu time spent up to now is 73.2 secs Computing kpt #: 38 total cpu time spent up to now is 75.2 secs Computing kpt #: 39 total cpu time spent up to now is 77.2 secs Computing kpt #: 40 total cpu time spent up to now is 79.2 secs Computing kpt #: 41 total cpu time spent up to now is 81.4 secs Computing kpt #: 42 total cpu time spent up to now is 83.5 secs Computing kpt #: 43 total cpu time spent up to now is 85.7 secs Computing kpt #: 44 total cpu time spent up to now is 87.9 secs Computing kpt #: 45 total cpu time spent up to now is 90.0 secs Computing kpt #: 46 total cpu time spent up to now is 92.2 secs Computing kpt #: 47 total cpu time spent up to now is 94.4 secs Computing kpt #: 48 total cpu time spent up to now is 96.6 secs Computing kpt #: 49 total cpu time spent up to now is 98.7 secs Computing kpt #: 50 total cpu time spent up to now is 100.9 secs Computing kpt #: 51 total cpu time spent up to now is 103.1 secs Computing kpt #: 52 total cpu time spent up to now is 105.3 secs Computing kpt #: 53 total cpu time spent up to now is 107.5 secs Computing kpt #: 54 total cpu time spent up to now is 109.5 secs Computing kpt #: 55 total cpu time spent up to now is 111.4 secs Computing kpt #: 56 total cpu time spent up to now is 113.3 secs Computing kpt #: 57 total cpu time spent up to now is 115.3 secs Computing kpt #: 58 total cpu time spent up to now is 117.1 secs Computing kpt #: 59 total cpu time spent up to now is 119.0 secs Computing kpt #: 60 total cpu time spent up to now is 120.8 secs Computing kpt #: 61 total cpu time spent up to now is 122.7 secs Computing kpt #: 62 total cpu time spent up to now is 124.4 secs Computing kpt #: 63 total cpu time spent up to now is 126.2 secs Computing kpt #: 64 total cpu time spent up to now is 127.9 secs Computing kpt #: 65 total cpu time spent up to now is 129.7 secs Computing kpt #: 66 total cpu time spent up to now is 131.4 secs Computing kpt #: 67 total cpu time spent up to now is 133.2 secs Computing kpt #: 68 total cpu time spent up to now is 134.9 secs Computing kpt #: 69 total cpu time spent up to now is 136.6 secs Computing kpt #: 70 total cpu time spent up to now is 138.3 secs Computing kpt #: 71 total cpu time spent up to now is 140.0 secs Computing kpt #: 72 total cpu time spent up to now is 141.7 secs Computing kpt #: 73 total cpu time spent up to now is 143.5 secs Computing kpt #: 74 total cpu time spent up to now is 145.2 secs Computing kpt #: 75 total cpu time spent up to now is 147.0 secs Computing kpt #: 76 total cpu time spent up to now is 148.7 secs Computing kpt #: 77 total cpu time spent up to now is 150.5 secs Computing kpt #: 78 total cpu time spent up to now is 152.2 secs Computing kpt #: 79 total cpu time spent up to now is 153.9 secs Computing kpt #: 80 total cpu time spent up to now is 155.6 secs Computing kpt #: 81 total cpu time spent up to now is 157.3 secs Computing kpt #: 82 total cpu time spent up to now is 159.0 secs Computing kpt #: 83 total cpu time spent up to now is 160.7 secs Computing kpt #: 84 total cpu time spent up to now is 162.4 secs Computing kpt #: 85 total cpu time spent up to now is 164.2 secs Computing kpt #: 86 total cpu time spent up to now is 165.9 secs Computing kpt #: 87 total cpu time spent up to now is 167.6 secs Computing kpt #: 88 total cpu time spent up to now is 169.4 secs Computing kpt #: 89 total cpu time spent up to now is 171.3 secs Computing kpt #: 90 total cpu time spent up to now is 173.1 secs Computing kpt #: 91 total cpu time spent up to now is 175.0 secs Computing kpt #: 92 total cpu time spent up to now is 177.0 secs Computing kpt #: 93 total cpu time spent up to now is 178.8 secs Computing kpt #: 94 total cpu time spent up to now is 180.8 secs Computing kpt #: 95 total cpu time spent up to now is 182.7 secs Computing kpt #: 96 total cpu time spent up to now is 184.5 secs Computing kpt #: 97 total cpu time spent up to now is 186.3 secs Computing kpt #: 98 total cpu time spent up to now is 188.0 secs Computing kpt #: 99 total cpu time spent up to now is 189.7 secs Computing kpt #: 100 total cpu time spent up to now is 191.4 secs Computing kpt #: 101 total cpu time spent up to now is 193.2 secs Computing kpt #: 102 total cpu time spent up to now is 194.9 secs Computing kpt #: 103 total cpu time spent up to now is 196.7 secs Computing kpt #: 104 total cpu time spent up to now is 198.6 secs Computing kpt #: 105 total cpu time spent up to now is 200.4 secs Computing kpt #: 106 total cpu time spent up to now is 202.2 secs Computing kpt #: 107 total cpu time spent up to now is 204.0 secs Computing kpt #: 108 total cpu time spent up to now is 205.8 secs Computing kpt #: 109 total cpu time spent up to now is 207.6 secs Computing kpt #: 110 total cpu time spent up to now is 209.4 secs Computing kpt #: 111 total cpu time spent up to now is 211.1 secs Computing kpt #: 112 total cpu time spent up to now is 212.8 secs Computing kpt #: 113 total cpu time spent up to now is 214.4 secs Computing kpt #: 114 total cpu time spent up to now is 215.9 secs Computing kpt #: 115 total cpu time spent up to now is 217.5 secs Computing kpt #: 116 total cpu time spent up to now is 219.1 secs Computing kpt #: 117 total cpu time spent up to now is 220.8 secs Computing kpt #: 118 total cpu time spent up to now is 222.5 secs Computing kpt #: 119 total cpu time spent up to now is 224.2 secs Computing kpt #: 120 total cpu time spent up to now is 225.9 secs Computing kpt #: 121 total cpu time spent up to now is 227.6 secs Computing kpt #: 122 total cpu time spent up to now is 229.3 secs Computing kpt #: 123 total cpu time spent up to now is 231.1 secs Computing kpt #: 124 total cpu time spent up to now is 232.8 secs Computing kpt #: 125 total cpu time spent up to now is 234.6 secs Computing kpt #: 126 total cpu time spent up to now is 236.4 secs Computing kpt #: 127 total cpu time spent up to now is 238.2 secs Computing kpt #: 128 total cpu time spent up to now is 240.1 secs Computing kpt #: 129 total cpu time spent up to now is 242.1 secs Computing kpt #: 130 total cpu time spent up to now is 244.1 secs Computing kpt #: 131 total cpu time spent up to now is 246.1 secs Computing kpt #: 132 total cpu time spent up to now is 248.2 secs Computing kpt #: 133 total cpu time spent up to now is 250.2 secs Computing kpt #: 134 total cpu time spent up to now is 252.3 secs Computing kpt #: 135 total cpu time spent up to now is 254.6 secs Computing kpt #: 136 total cpu time spent up to now is 256.8 secs Computing kpt #: 137 total cpu time spent up to now is 258.9 secs Computing kpt #: 138 total cpu time spent up to now is 261.5 secs Computing kpt #: 139 total cpu time spent up to now is 263.5 secs Computing kpt #: 140 total cpu time spent up to now is 265.4 secs Computing kpt #: 141 total cpu time spent up to now is 267.3 secs Computing kpt #: 142 total cpu time spent up to now is 269.3 secs Computing kpt #: 143 total cpu time spent up to now is 271.7 secs Computing kpt #: 144 total cpu time spent up to now is 273.7 secs Computing kpt #: 145 total cpu time spent up to now is 275.7 secs Computing kpt #: 146 total cpu time spent up to now is 277.7 secs Computing kpt #: 147 total cpu time spent up to now is 279.6 secs Computing kpt #: 148 total cpu time spent up to now is 281.7 secs Computing kpt #: 149 total cpu time spent up to now is 283.6 secs Computing kpt #: 150 total cpu time spent up to now is 285.8 secs Computing kpt #: 151 total cpu time spent up to now is 287.8 secs Computing kpt #: 152 total cpu time spent up to now is 289.8 secs Computing kpt #: 153 total cpu time spent up to now is 291.7 secs Computing kpt #: 154 total cpu time spent up to now is 293.8 secs Computing kpt #: 155 total cpu time spent up to now is 295.7 secs Computing kpt #: 156 total cpu time spent up to now is 297.9 secs Computing kpt #: 157 total cpu time spent up to now is 300.0 secs Computing kpt #: 158 total cpu time spent up to now is 302.2 secs Computing kpt #: 159 total cpu time spent up to now is 304.5 secs Computing kpt #: 160 total cpu time spent up to now is 306.7 secs Computing kpt #: 161 total cpu time spent up to now is 309.0 secs Computing kpt #: 162 total cpu time spent up to now is 311.3 secs Computing kpt #: 163 total cpu time spent up to now is 313.6 secs Computing kpt #: 164 total cpu time spent up to now is 315.9 secs Computing kpt #: 165 total cpu time spent up to now is 318.0 secs Computing kpt #: 166 total cpu time spent up to now is 320.0 secs Computing kpt #: 167 total cpu time spent up to now is 322.0 secs Computing kpt #: 168 total cpu time spent up to now is 323.9 secs Computing kpt #: 169 total cpu time spent up to now is 325.8 secs Computing kpt #: 170 total cpu time spent up to now is 327.6 secs Computing kpt #: 171 total cpu time spent up to now is 329.4 secs Computing kpt #: 172 total cpu time spent up to now is 331.2 secs Computing kpt #: 173 total cpu time spent up to now is 333.0 secs Computing kpt #: 174 total cpu time spent up to now is 334.7 secs Computing kpt #: 175 total cpu time spent up to now is 336.4 secs Computing kpt #: 176 total cpu time spent up to now is 338.0 secs Computing kpt #: 177 total cpu time spent up to now is 339.7 secs Computing kpt #: 178 total cpu time spent up to now is 341.8 secs Computing kpt #: 179 total cpu time spent up to now is 343.5 secs Computing kpt #: 180 total cpu time spent up to now is 344.9 secs Computing kpt #: 181 total cpu time spent up to now is 346.3 secs Computing kpt #: 182 total cpu time spent up to now is 347.9 secs Computing kpt #: 183 total cpu time spent up to now is 349.7 secs Computing kpt #: 184 total cpu time spent up to now is 351.5 secs Computing kpt #: 185 total cpu time spent up to now is 353.3 secs Computing kpt #: 186 total cpu time spent up to now is 355.3 secs Computing kpt #: 187 total cpu time spent up to now is 357.2 secs Computing kpt #: 188 total cpu time spent up to now is 359.2 secs Computing kpt #: 189 total cpu time spent up to now is 361.1 secs Computing kpt #: 190 total cpu time spent up to now is 363.1 secs Computing kpt #: 191 total cpu time spent up to now is 364.9 secs Computing kpt #: 192 total cpu time spent up to now is 366.9 secs Computing kpt #: 193 total cpu time spent up to now is 368.8 secs Computing kpt #: 194 total cpu time spent up to now is 371.0 secs Computing kpt #: 195 total cpu time spent up to now is 373.2 secs Computing kpt #: 196 total cpu time spent up to now is 375.5 secs Computing kpt #: 197 total cpu time spent up to now is 377.7 secs Computing kpt #: 198 total cpu time spent up to now is 380.0 secs Computing kpt #: 199 total cpu time spent up to now is 382.2 secs Computing kpt #: 200 total cpu time spent up to now is 384.5 secs Computing kpt #: 201 total cpu time spent up to now is 386.7 secs Computing kpt #: 202 total cpu time spent up to now is 388.9 secs Computing kpt #: 203 total cpu time spent up to now is 391.0 secs Computing kpt #: 204 total cpu time spent up to now is 393.2 secs Computing kpt #: 205 total cpu time spent up to now is 395.3 secs Computing kpt #: 206 total cpu time spent up to now is 397.1 secs Computing kpt #: 207 total cpu time spent up to now is 398.9 secs Computing kpt #: 208 total cpu time spent up to now is 400.7 secs Computing kpt #: 209 total cpu time spent up to now is 402.4 secs Computing kpt #: 210 total cpu time spent up to now is 404.1 secs Computing kpt #: 211 total cpu time spent up to now is 405.7 secs Computing kpt #: 212 total cpu time spent up to now is 407.4 secs Computing kpt #: 213 total cpu time spent up to now is 409.1 secs Computing kpt #: 214 total cpu time spent up to now is 410.8 secs Computing kpt #: 215 total cpu time spent up to now is 412.4 secs Computing kpt #: 216 total cpu time spent up to now is 414.2 secs Computing kpt #: 217 total cpu time spent up to now is 415.9 secs Computing kpt #: 218 total cpu time spent up to now is 417.6 secs Computing kpt #: 219 total cpu time spent up to now is 419.5 secs Computing kpt #: 220 total cpu time spent up to now is 421.3 secs Computing kpt #: 221 total cpu time spent up to now is 423.2 secs Computing kpt #: 222 total cpu time spent up to now is 425.0 secs Computing kpt #: 223 total cpu time spent up to now is 426.9 secs Computing kpt #: 224 total cpu time spent up to now is 428.9 secs Computing kpt #: 225 total cpu time spent up to now is 430.8 secs Computing kpt #: 226 total cpu time spent up to now is 432.8 secs Computing kpt #: 227 total cpu time spent up to now is 434.8 secs Computing kpt #: 228 total cpu time spent up to now is 436.8 secs Computing kpt #: 229 total cpu time spent up to now is 439.0 secs Computing kpt #: 230 total cpu time spent up to now is 441.3 secs Computing kpt #: 231 total cpu time spent up to now is 443.5 secs Computing kpt #: 232 total cpu time spent up to now is 445.8 secs Computing kpt #: 233 total cpu time spent up to now is 448.0 secs Computing kpt #: 234 total cpu time spent up to now is 450.3 secs Computing kpt #: 235 total cpu time spent up to now is 452.6 secs Computing kpt #: 236 total cpu time spent up to now is 455.0 secs Computing kpt #: 237 total cpu time spent up to now is 457.3 secs Computing kpt #: 238 total cpu time spent up to now is 459.6 secs Computing kpt #: 239 total cpu time spent up to now is 462.0 secs Computing kpt #: 240 total cpu time spent up to now is 464.3 secs Computing kpt #: 241 total cpu time spent up to now is 466.7 secs Computing kpt #: 242 total cpu time spent up to now is 469.0 secs Computing kpt #: 243 total cpu time spent up to now is 471.4 secs Computing kpt #: 244 total cpu time spent up to now is 474.0 secs Computing kpt #: 245 total cpu time spent up to now is 476.5 secs Computing kpt #: 246 total cpu time spent up to now is 479.1 secs Computing kpt #: 247 total cpu time spent up to now is 481.4 secs Computing kpt #: 248 total cpu time spent up to now is 483.7 secs Computing kpt #: 249 total cpu time spent up to now is 486.0 secs Computing kpt #: 250 total cpu time spent up to now is 488.3 secs Computing kpt #: 251 total cpu time spent up to now is 490.6 secs Computing kpt #: 252 total cpu time spent up to now is 493.2 secs Computing kpt #: 253 total cpu time spent up to now is 495.7 secs Computing kpt #: 254 total cpu time spent up to now is 498.1 secs Computing kpt #: 255 total cpu time spent up to now is 500.8 secs Computing kpt #: 256 total cpu time spent up to now is 503.1 secs Computing kpt #: 257 total cpu time spent up to now is 506.2 secs Computing kpt #: 258 total cpu time spent up to now is 508.6 secs Computing kpt #: 259 total cpu time spent up to now is 511.0 secs Computing kpt #: 260 total cpu time spent up to now is 513.4 secs Computing kpt #: 261 total cpu time spent up to now is 515.7 secs Computing kpt #: 262 total cpu time spent up to now is 518.9 secs Computing kpt #: 263 total cpu time spent up to now is 521.4 secs Computing kpt #: 264 total cpu time spent up to now is 524.1 secs Computing kpt #: 265 total cpu time spent up to now is 526.4 secs Computing kpt #: 266 total cpu time spent up to now is 528.6 secs Computing kpt #: 267 total cpu time spent up to now is 530.4 secs Computing kpt #: 268 total cpu time spent up to now is 532.2 secs Computing kpt #: 269 total cpu time spent up to now is 534.0 secs Computing kpt #: 270 total cpu time spent up to now is 535.7 secs Computing kpt #: 271 total cpu time spent up to now is 537.4 secs Computing kpt #: 272 total cpu time spent up to now is 539.0 secs Computing kpt #: 273 total cpu time spent up to now is 540.7 secs Computing kpt #: 274 total cpu time spent up to now is 542.8 secs Computing kpt #: 275 total cpu time spent up to now is 544.2 secs Computing kpt #: 276 total cpu time spent up to now is 545.7 secs Computing kpt #: 277 total cpu time spent up to now is 547.0 secs Computing kpt #: 278 total cpu time spent up to now is 548.4 secs Computing kpt #: 279 total cpu time spent up to now is 549.8 secs Computing kpt #: 280 total cpu time spent up to now is 551.3 secs Computing kpt #: 281 total cpu time spent up to now is 552.9 secs Computing kpt #: 282 total cpu time spent up to now is 554.6 secs Computing kpt #: 283 total cpu time spent up to now is 556.3 secs Computing kpt #: 284 total cpu time spent up to now is 558.1 secs Computing kpt #: 285 total cpu time spent up to now is 559.9 secs Computing kpt #: 286 total cpu time spent up to now is 561.7 secs Computing kpt #: 287 total cpu time spent up to now is 563.6 secs Computing kpt #: 288 total cpu time spent up to now is 565.5 secs Computing kpt #: 289 total cpu time spent up to now is 567.5 secs Computing kpt #: 290 total cpu time spent up to now is 569.5 secs Computing kpt #: 291 total cpu time spent up to now is 571.8 secs Computing kpt #: 292 total cpu time spent up to now is 573.9 secs Computing kpt #: 293 total cpu time spent up to now is 575.9 secs Computing kpt #: 294 total cpu time spent up to now is 577.9 secs Computing kpt #: 295 total cpu time spent up to now is 579.9 secs Computing kpt #: 296 total cpu time spent up to now is 582.1 secs Computing kpt #: 297 total cpu time spent up to now is 584.4 secs Computing kpt #: 298 total cpu time spent up to now is 586.4 secs Computing kpt #: 299 total cpu time spent up to now is 588.3 secs Computing kpt #: 300 total cpu time spent up to now is 590.5 secs Computing kpt #: 301 total cpu time spent up to now is 592.6 secs Computing kpt #: 302 total cpu time spent up to now is 594.9 secs Computing kpt #: 303 total cpu time spent up to now is 597.2 secs Computing kpt #: 304 total cpu time spent up to now is 599.5 secs Computing kpt #: 305 total cpu time spent up to now is 601.9 secs Computing kpt #: 306 total cpu time spent up to now is 604.3 secs Computing kpt #: 307 total cpu time spent up to now is 606.6 secs Computing kpt #: 308 total cpu time spent up to now is 609.0 secs Computing kpt #: 309 total cpu time spent up to now is 611.3 secs Computing kpt #: 310 total cpu time spent up to now is 613.6 secs Computing kpt #: 311 total cpu time spent up to now is 616.0 secs ethr = 3.13E-08, avg # of iterations = 36.8 total cpu time spent up to now is 616.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5007 PWs) bands (ev): -7.3081 -7.3081 -6.4505 -6.4505 -5.8661 -5.8661 -5.6056 -5.6056 2.5176 2.5176 2.7310 2.7310 2.7596 2.7596 3.3841 3.3841 3.3899 3.3899 3.7149 3.7149 3.8633 3.8633 6.4415 6.4415 6.6644 6.6644 7.2118 7.2118 7.3438 7.3438 7.4395 7.4395 8.9870 8.9870 9.0234 9.0234 9.6528 9.6528 10.0331 10.0331 k = 0.0100-0.0274-0.0161 ( 5011 PWs) bands (ev): -7.3072 -7.3072 -6.4498 -6.4498 -5.8656 -5.8656 -5.6053 -5.6053 2.5176 2.5176 2.7302 2.7302 2.7589 2.7589 3.3832 3.3832 3.3900 3.3900 3.7165 3.7165 3.8668 3.8668 6.4372 6.4372 6.6606 6.6606 7.2081 7.2081 7.3386 7.3386 7.4360 7.4360 8.9897 8.9897 9.0252 9.0252 9.6544 9.6544 10.0357 10.0357 k = 0.0200-0.0548-0.0323 ( 5005 PWs) bands (ev): -7.3047 -7.3047 -6.4477 -6.4477 -5.8639 -5.8639 -5.6046 -5.6046 2.5176 2.5176 2.7272 2.7272 2.7576 2.7576 3.3772 3.3772 3.3939 3.3939 3.7213 3.7213 3.8770 3.8770 6.4240 6.4240 6.6493 6.6493 7.1972 7.1972 7.3234 7.3234 7.4255 7.4255 8.9976 8.9976 9.0306 9.0306 9.6592 9.6592 10.0431 10.0431 k = 0.0300-0.0822-0.0484 ( 5005 PWs) bands (ev): -7.3004 -7.3004 -6.4441 -6.4441 -5.8611 -5.8611 -5.6032 -5.6032 2.5176 2.5176 2.7204 2.7204 2.7577 2.7577 3.3664 3.3664 3.4017 3.4017 3.7295 3.7295 3.8931 3.8931 6.4020 6.4020 6.6305 6.6305 7.1789 7.1789 7.2992 7.2992 7.4088 7.4088 9.0098 9.0098 9.0399 9.0399 9.6671 9.6671 10.0552 10.0552 k = 0.0400-0.1096-0.0646 ( 5005 PWs) bands (ev): -7.2945 -7.2945 -6.4392 -6.4392 -5.8573 -5.8573 -5.6014 -5.6014 2.5176 2.5176 2.7092 2.7092 2.7601 2.7601 3.3517 3.3517 3.4130 3.4130 3.7410 3.7410 3.9141 3.9141 6.3710 6.3710 6.6040 6.6040 7.1529 7.1529 7.2674 7.2674 7.3868 7.3868 9.0249 9.0249 9.0532 9.0532 9.6780 9.6780 10.0714 10.0714 k = 0.0500-0.1370-0.0807 ( 5009 PWs) bands (ev): -7.2869 -7.2869 -6.4329 -6.4329 -5.8523 -5.8523 -5.5989 -5.5989 2.5173 2.5173 2.6944 2.6944 2.7649 2.7649 3.3342 3.3342 3.4274 3.4274 3.7554 3.7554 3.9389 3.9389 6.3309 6.3309 6.5698 6.5698 7.1196 7.1196 7.2295 7.2295 7.3610 7.3610 9.0415 9.0415 9.0706 9.0706 9.6918 9.6918 10.0908 10.0908 k = 0.0600-0.1644-0.0969 ( 5008 PWs) bands (ev): -7.2777 -7.2777 -6.4253 -6.4253 -5.8462 -5.8462 -5.5960 -5.5960 2.5167 2.5167 2.6770 2.6770 2.7715 2.7715 3.3146 3.3146 3.4450 3.4450 3.7724 3.7724 3.9668 3.9668 6.2817 6.2817 6.5280 6.5280 7.0794 7.0794 7.1869 7.1869 7.3324 7.3324 9.0591 9.0591 9.0915 9.0915 9.7084 9.7084 10.1123 10.1123 k = 0.0700-0.1918-0.1130 ( 5012 PWs) bands (ev): -7.2669 -7.2669 -6.4164 -6.4164 -5.8391 -5.8391 -5.5925 -5.5925 2.5154 2.5154 2.6583 2.6583 2.7798 2.7798 3.2935 3.2935 3.4656 3.4656 3.7914 3.7914 3.9968 3.9968 6.2236 6.2236 6.4785 6.4785 7.0334 7.0334 7.1408 7.1408 7.3022 7.3022 9.0775 9.0775 9.1147 9.1147 9.7274 9.7274 10.1344 10.1344 k = 0.0800-0.2192-0.1292 ( 5016 PWs) bands (ev): -7.2545 -7.2545 -6.4063 -6.4063 -5.8309 -5.8309 -5.5885 -5.5885 2.5129 2.5129 2.6394 2.6394 2.7895 2.7895 3.2714 3.2714 3.4891 3.4891 3.8120 3.8120 4.0283 4.0283 6.1568 6.1568 6.4214 6.4214 6.9828 6.9828 7.0923 7.0923 7.2706 7.2706 9.0967 9.0967 9.1390 9.1390 9.7487 9.7487 10.1559 10.1559 k = 0.0900-0.2466-0.1453 ( 5020 PWs) bands (ev): -7.2406 -7.2406 -6.3950 -6.3950 -5.8217 -5.8217 -5.5838 -5.5838 2.5084 2.5084 2.6218 2.6218 2.8007 2.8007 3.2490 3.2490 3.5156 3.5156 3.8334 3.8334 4.0607 4.0607 6.0819 6.0819 6.3571 6.3571 6.9290 6.9290 7.0426 7.0426 7.2381 7.2381 9.1167 9.1167 9.1635 9.1635 9.7719 9.7719 10.1761 10.1761 k = 0.1000-0.2740-0.1615 ( 5019 PWs) bands (ev): -7.2252 -7.2252 -6.3825 -6.3825 -5.8115 -5.8115 -5.5787 -5.5787 2.5008 2.5008 2.6069 2.6069 2.8132 2.8132 3.2266 3.2266 3.5450 3.5450 3.8553 3.8553 4.0934 4.0934 5.9995 5.9995 6.2859 6.2859 6.8731 6.8731 6.9924 6.9924 7.2045 7.2045 9.1373 9.1373 9.1876 9.1876 9.7968 9.7968 10.1952 10.1952 k = 0.1100-0.3014-0.1776 ( 5018 PWs) bands (ev): -7.2083 -7.2083 -6.3690 -6.3690 -5.8003 -5.8003 -5.5729 -5.5729 2.4892 2.4892 2.5962 2.5962 2.8269 2.8269 3.2044 3.2044 3.5771 3.5771 3.8770 3.8770 4.1258 4.1258 5.9105 5.9105 6.2088 6.2088 6.8163 6.8163 6.9424 6.9424 7.1699 7.1699 9.1582 9.1582 9.2110 9.2110 9.8231 9.8231 10.2136 10.2136 k = 0.1200-0.3288-0.1938 ( 5019 PWs) bands (ev): -7.1901 -7.1901 -6.3546 -6.3546 -5.7881 -5.7881 -5.5665 -5.5665 2.4736 2.4736 2.5901 2.5901 2.8419 2.8419 3.1829 3.1829 3.6119 3.6119 3.8982 3.8982 4.1575 4.1575 5.8158 5.8158 6.1268 6.1268 6.7592 6.7592 6.8927 6.8927 7.1343 7.1343 9.1793 9.1793 9.2337 9.2337 9.8508 9.8508 10.2315 10.2315 k = 0.1300-0.3562-0.2099 ( 5025 PWs) bands (ev): -7.1705 -7.1705 -6.3393 -6.3393 -5.7749 -5.7749 -5.5594 -5.5594 2.4548 2.4548 2.5880 2.5880 2.8581 2.8581 3.1622 3.1622 3.6493 3.6493 3.9182 3.9182 4.1878 4.1878 5.7162 5.7162 6.0412 6.0412 6.7026 6.7026 6.8436 6.8436 7.0975 7.0975 9.2002 9.2002 9.2554 9.2554 9.8797 9.8797 10.2493 10.2493 k = 0.1400-0.3836-0.2261 ( 5016 PWs) bands (ev): -7.1497 -7.1497 -6.3231 -6.3231 -5.7609 -5.7609 -5.5517 -5.5517 2.4339 2.4339 2.5890 2.5890 2.8754 2.8754 3.1425 3.1425 3.6891 3.6891 3.9364 3.9364 4.2164 4.2164 5.6125 5.6125 5.9538 5.9538 6.6467 6.6467 6.7950 6.7950 7.0598 7.0598 9.2207 9.2207 9.2765 9.2765 9.9096 9.9096 10.2668 10.2668 k = 0.1500-0.4110-0.2422 ( 5018 PWs) bands (ev): -7.1277 -7.1277 -6.3064 -6.3064 -5.7460 -5.7460 -5.5433 -5.5433 2.4121 2.4121 2.5923 2.5923 2.8937 2.8937 3.1239 3.1239 3.7313 3.7313 3.9523 3.9523 4.2429 4.2429 5.5056 5.5056 5.8664 5.8664 6.5917 6.5917 6.7469 6.7469 7.0211 7.0211 9.2407 9.2407 9.2969 9.2969 9.9405 9.9405 10.2841 10.2841 k = 0.1600-0.4384-0.2584 ( 5020 PWs) bands (ev): -7.1046 -7.1046 -6.2890 -6.2890 -5.7302 -5.7302 -5.5342 -5.5342 2.3898 2.3898 2.5976 2.5976 2.9130 2.9130 3.1066 3.1066 3.7755 3.7755 3.9651 3.9651 4.2668 4.2668 5.3960 5.3960 5.7810 5.7810 6.5379 6.5379 6.6993 6.6993 6.9816 6.9816 9.2600 9.2600 9.3167 9.3167 9.9723 9.9723 10.3012 10.3012 k = 0.1700-0.4658-0.2745 ( 5027 PWs) bands (ev): -7.0804 -7.0804 -6.2713 -6.2713 -5.7137 -5.7137 -5.5243 -5.5243 2.3676 2.3676 2.6045 2.6045 2.9331 2.9331 3.0906 3.0906 3.8214 3.8214 3.9740 3.9740 4.2881 4.2881 5.2844 5.2844 5.6994 5.6994 6.4851 6.4851 6.6521 6.6521 6.9414 6.9414 9.2787 9.2787 9.3361 9.3361 10.0048 10.0048 10.3179 10.3179 k = 0.1800-0.4932-0.2907 ( 5026 PWs) bands (ev): -7.0553 -7.0553 -6.2532 -6.2532 -5.6964 -5.6964 -5.5136 -5.5136 2.3457 2.3457 2.6130 2.6130 2.9540 2.9540 3.0760 3.0760 3.8680 3.8680 3.9789 3.9789 4.3066 4.3066 5.1716 5.1716 5.6234 5.6234 6.4336 6.4336 6.6054 6.6054 6.9008 6.9008 9.2968 9.2968 9.3551 9.3551 10.0380 10.0380 10.3342 10.3342 k = 0.1900-0.5206-0.3068 ( 5030 PWs) bands (ev): -7.0293 -7.0293 -6.2350 -6.2350 -5.6783 -5.6783 -5.5020 -5.5020 2.3243 2.3243 2.6229 2.6229 2.9754 2.9754 3.0630 3.0630 3.9110 3.9110 3.9826 3.9826 4.3222 4.3222 5.0583 5.0583 5.5546 5.5546 6.3832 6.3832 6.5590 6.5590 6.8598 6.8598 9.3143 9.3143 9.3737 9.3737 10.0718 10.0718 10.3500 10.3500 k = 0.2000-0.5480-0.3230 ( 5032 PWs) bands (ev): -7.0026 -7.0026 -6.2168 -6.2168 -5.6597 -5.6597 -5.4895 -5.4895 2.3033 2.3033 2.6341 2.6341 2.9967 2.9967 3.0521 3.0521 3.9330 3.9330 4.0015 4.0015 4.3346 4.3346 4.9460 4.9460 5.4940 5.4940 6.3341 6.3341 6.5131 6.5131 6.8188 6.8188 9.3314 9.3314 9.3920 9.3920 10.1061 10.1061 10.3653 10.3653 k = 0.2100-0.5754-0.3391 ( 5035 PWs) bands (ev): -6.9751 -6.9751 -6.1987 -6.1987 -5.6404 -5.6404 -5.4760 -5.4760 2.2829 2.2829 2.6467 2.6467 3.0151 3.0151 3.0458 3.0458 3.9236 3.9236 4.0452 4.0452 4.3428 4.3428 4.8369 4.8369 5.4423 5.4423 6.2862 6.2862 6.4677 6.4677 6.7778 6.7778 9.3481 9.3481 9.4098 9.4098 10.1408 10.1408 10.3799 10.3799 k = 0.2200-0.6028-0.3553 ( 5040 PWs) bands (ev): -6.9471 -6.9471 -6.1808 -6.1808 -5.6205 -5.6205 -5.4615 -5.4615 2.2630 2.2630 2.6605 2.6605 3.0202 3.0202 3.0545 3.0545 3.8986 3.8986 4.0974 4.0974 4.3441 4.3441 4.7348 4.7348 5.3994 5.3994 6.2397 6.2397 6.4227 6.4227 6.7372 6.7372 9.3645 9.3645 9.4272 9.4272 10.1757 10.1757 10.3938 10.3938 k = 0.2300-0.6302-0.3714 ( 5039 PWs) bands (ev): -6.9186 -6.9186 -6.1634 -6.1634 -5.6001 -5.6001 -5.4461 -5.4461 2.2435 2.2435 2.6754 2.6754 3.0148 3.0148 3.0752 3.0752 3.8643 3.8643 4.1513 4.1513 4.3327 4.3327 4.6475 4.6475 5.3648 5.3648 6.1947 6.1947 6.3782 6.3782 6.6970 6.6970 9.3808 9.3808 9.4443 9.4443 10.2108 10.2108 10.4071 10.4071 k = 0.2400-0.6576-0.3875 ( 5041 PWs) bands (ev): -6.8898 -6.8898 -6.1466 -6.1466 -5.5792 -5.5792 -5.4296 -5.4296 2.2243 2.2243 2.6912 2.6912 3.0079 3.0079 3.0986 3.0986 3.8231 3.8231 4.1994 4.1994 4.3043 4.3043 4.5861 4.5861 5.3377 5.3377 6.1511 6.1511 6.3343 6.3343 6.6575 6.6575 9.3969 9.3969 9.4612 9.4612 10.2459 10.2459 10.4198 10.4198 k = 0.2500-0.6850-0.4037 ( 5039 PWs) bands (ev): -6.8607 -6.8607 -6.1305 -6.1305 -5.5578 -5.5578 -5.4122 -5.4122 2.2053 2.2053 2.7074 2.7074 3.0015 3.0015 3.1228 3.1228 3.7770 3.7770 4.1942 4.1942 4.3012 4.3012 4.5555 4.5555 5.3169 5.3169 6.1091 6.1091 6.2910 6.2910 6.6189 6.6189 9.4128 9.4128 9.4778 9.4778 10.2807 10.2807 10.4318 10.4318 k = 0.2600-0.7123-0.4198 ( 5036 PWs) bands (ev): -6.8314 -6.8314 -6.1152 -6.1152 -5.5360 -5.5360 -5.3938 -5.3938 2.1863 2.1863 2.7235 2.7235 2.9960 2.9960 3.1473 3.1473 3.7279 3.7279 4.1182 4.1182 4.3498 4.3498 4.5470 4.5470 5.3014 5.3014 6.0688 6.0688 6.2484 6.2484 6.5812 6.5812 9.4285 9.4285 9.4944 9.4944 10.3151 10.3151 10.4433 10.4433 k = 0.2700-0.7397-0.4360 ( 5040 PWs) bands (ev): -6.8021 -6.8021 -6.1009 -6.1009 -5.5138 -5.5138 -5.3745 -5.3745 2.1670 2.1670 2.7387 2.7387 2.9919 2.9919 3.1719 3.1719 3.6776 3.6776 4.0241 4.0241 4.4080 4.4080 4.5502 4.5502 5.2903 5.2903 6.0303 6.0303 6.2067 6.2067 6.5445 6.5445 9.4440 9.4440 9.5111 9.5111 10.3485 10.3485 10.4543 10.4543 k = 0.2800-0.7671-0.4521 ( 5038 PWs) bands (ev): -6.7728 -6.7728 -6.0876 -6.0876 -5.4912 -5.4912 -5.3544 -5.3544 2.1472 2.1472 2.7518 2.7518 2.9897 2.9897 3.1964 3.1964 3.6274 3.6274 3.9263 3.9263 4.4668 4.4668 4.5602 4.5602 5.2826 5.2826 5.9935 5.9935 6.1659 6.1659 6.5090 6.5090 9.4593 9.4593 9.5279 9.5279 10.3802 10.3802 10.4652 10.4652 k = 0.2900-0.7945-0.4683 ( 5038 PWs) bands (ev): -6.7437 -6.7437 -6.0754 -6.0754 -5.4682 -5.4682 -5.3336 -5.3336 2.1266 2.1266 2.7616 2.7616 2.9903 2.9903 3.2206 3.2206 3.5780 3.5780 3.8304 3.8304 4.5189 4.5189 4.5793 4.5793 5.2777 5.2777 5.9586 5.9586 6.1262 6.1262 6.4746 6.4746 9.4741 9.4741 9.5451 9.5451 10.4088 10.4088 10.4761 10.4761 k = 0.3000-0.8219-0.4844 ( 5036 PWs) bands (ev): -6.7148 -6.7148 -6.0644 -6.0644 -5.4449 -5.4449 -5.3123 -5.3123 2.1050 2.1050 2.7668 2.7668 2.9942 2.9942 3.2445 3.2445 3.5291 3.5291 3.7409 3.7409 4.5495 4.5495 4.6200 4.6200 5.2753 5.2753 5.9256 5.9256 6.0878 6.0878 6.4412 6.4412 9.4885 9.4885 9.5627 9.5627 10.4321 10.4321 10.4873 10.4873 k = 0.3100-0.8493-0.5006 ( 5038 PWs) bands (ev): -6.6864 -6.6864 -6.0545 -6.0545 -5.4213 -5.4213 -5.2905 -5.2905 2.0819 2.0819 2.7666 2.7666 3.0011 3.0011 3.2678 3.2678 3.4789 3.4789 3.6627 3.6627 4.5622 4.5622 4.6770 4.6770 5.2752 5.2752 5.8944 5.8944 6.0508 6.0508 6.4089 6.4089 9.5023 9.5023 9.5809 9.5809 10.4462 10.4462 10.4974 10.4974 k = 0.3200-0.8767-0.5167 ( 5042 PWs) bands (ev): -6.6584 -6.6584 -6.0459 -6.0459 -5.3975 -5.3975 -5.2686 -5.2686 2.0574 2.0574 2.7613 2.7613 3.0092 3.0092 3.2902 3.2902 3.4254 3.4254 3.6010 3.6010 4.5678 4.5678 4.7383 4.7383 5.2772 5.2772 5.8651 5.8651 6.0153 6.0153 6.3776 6.3776 9.5156 9.5156 9.5998 9.5998 10.4423 10.4423 10.5023 10.5023 k = 0.3300-0.9041-0.5329 ( 5053 PWs) bands (ev): -6.6310 -6.6310 -6.0385 -6.0385 -5.3736 -5.3736 -5.2466 -5.2466 2.0310 2.0310 2.7518 2.7518 3.0149 3.0149 3.3105 3.3105 3.3716 3.3716 3.5579 3.5579 4.5689 4.5689 4.8002 4.8002 5.2815 5.2815 5.8377 5.8377 5.9815 5.9815 6.3470 6.3470 9.5282 9.5282 9.6193 9.6193 10.4013 10.4013 10.5041 10.5041 k = 0.3400-0.9315-0.5490 ( 5045 PWs) bands (ev): -6.6043 -6.6043 -6.0322 -6.0322 -5.3497 -5.3497 -5.2247 -5.2247 2.0029 2.0029 2.7394 2.7394 3.0117 3.0117 3.3104 3.3104 3.3438 3.3438 3.5310 3.5310 4.5659 4.5659 4.8615 4.8615 5.2880 5.2880 5.8121 5.8121 5.9496 5.9496 6.3172 6.3172 9.5401 9.5401 9.6393 9.6393 10.3240 10.3240 10.5082 10.5082 k = 0.3500-0.9589-0.5652 ( 5048 PWs) bands (ev): -6.5784 -6.5784 -6.0271 -6.0271 -5.3259 -5.3259 -5.2032 -5.2032 1.9730 1.9730 2.7255 2.7255 2.9926 2.9926 3.2823 3.2823 3.3596 3.3596 3.5167 3.5167 4.5587 4.5587 4.9216 4.9216 5.2968 5.2968 5.7884 5.7884 5.9197 5.9197 6.2881 6.2881 9.5513 9.5513 9.6599 9.6599 10.2312 10.2312 10.5137 10.5137 k = 0.3600-0.9863-0.5813 ( 5050 PWs) bands (ev): -6.5534 -6.5534 -6.0230 -6.0230 -5.3023 -5.3023 -5.1822 -5.1822 1.9417 1.9417 2.7107 2.7107 2.9553 2.9553 3.2697 3.2697 3.3792 3.3792 3.5124 3.5124 4.5475 4.5475 4.9798 4.9798 5.3080 5.3080 5.7666 5.7666 5.8919 5.8919 6.2594 6.2594 9.5619 9.5619 9.6808 9.6808 10.1345 10.1345 10.5195 10.5195 k = 0.3700-1.0137-0.5975 ( 5046 PWs) bands (ev): -6.5293 -6.5293 -6.0200 -6.0200 -5.2791 -5.2791 -5.1618 -5.1618 1.9092 1.9092 2.6955 2.6955 2.9058 2.9058 3.2714 3.2714 3.3989 3.3989 3.5169 3.5169 4.5323 4.5323 5.0355 5.0355 5.3213 5.3213 5.7467 5.7467 5.8663 5.8663 6.2312 6.2312 9.5717 9.5717 9.7019 9.7019 10.0386 10.0386 10.5252 10.5252 k = 0.3800-1.0411-0.6136 ( 5046 PWs) bands (ev): -6.5063 -6.5063 -6.0179 -6.0179 -5.2565 -5.2565 -5.1424 -5.1424 1.8761 1.8761 2.6793 2.6793 2.8523 2.8523 3.2807 3.2807 3.4180 3.4180 3.5293 3.5293 4.5133 4.5133 5.0882 5.0882 5.3367 5.3367 5.7289 5.7289 5.8429 5.8429 6.2034 6.2034 9.5808 9.5808 9.7230 9.7230 9.9460 9.9460 10.5307 10.5307 k = 0.3900-1.0685-0.6298 ( 5049 PWs) bands (ev): -6.4845 -6.4845 -6.0167 -6.0167 -5.2346 -5.2346 -5.1239 -5.1239 1.8429 1.8429 2.6603 2.6603 2.8018 2.8018 3.2924 3.2924 3.4362 3.4362 3.5492 3.5492 4.4909 4.4909 5.1373 5.1373 5.3537 5.3537 5.7133 5.7133 5.8219 5.8219 6.1759 6.1759 9.5891 9.5891 9.7433 9.7433 9.8584 9.8584 10.5358 10.5358 k = 0.4000-1.0959-0.6459 ( 5056 PWs) bands (ev): -6.4640 -6.4640 -6.0162 -6.0162 -5.2136 -5.2136 -5.1067 -5.1067 1.8102 1.8102 2.6354 2.6354 2.7605 2.7605 3.3042 3.3042 3.4529 3.4529 3.5758 3.5758 4.4654 4.4654 5.1823 5.1823 5.3720 5.3720 5.7000 5.7000 5.8035 5.8035 6.1488 6.1488 9.5965 9.5965 9.7550 9.7550 9.7843 9.7843 10.5405 10.5405 k = 0.4100-1.1233-0.6621 ( 5063 PWs) bands (ev): -6.4449 -6.4449 -6.0163 -6.0163 -5.1937 -5.1937 -5.0908 -5.0908 1.7787 1.7787 2.6026 2.6026 2.7319 2.7319 3.3150 3.3150 3.4680 3.4680 3.6081 3.6081 4.4372 4.4372 5.2229 5.2229 5.3906 5.3906 5.6889 5.6889 5.7882 5.7882 6.1221 6.1221 9.6028 9.6028 9.6946 9.6946 9.7880 9.7880 10.5446 10.5446 k = 0.4200-1.1507-0.6782 ( 5069 PWs) bands (ev): -6.4273 -6.4273 -6.0170 -6.0170 -5.1751 -5.1751 -5.0764 -5.0764 1.7488 1.7488 2.5644 2.5644 2.7147 2.7147 3.3244 3.3244 3.4813 3.4813 3.6447 3.6447 4.4069 4.4069 5.2589 5.2589 5.4088 5.4088 5.6796 5.6796 5.7766 5.7766 6.0959 6.0959 9.6054 9.6054 9.6284 9.6284 9.8060 9.8060 10.5480 10.5480 k = 0.4300-1.1781-0.6944 ( 5067 PWs) bands (ev): -6.4113 -6.4113 -6.0180 -6.0180 -5.1580 -5.1580 -5.0635 -5.0635 1.7212 1.7212 2.5251 2.5251 2.7046 2.7046 3.3325 3.3325 3.4930 3.4930 3.6841 3.6841 4.3748 4.3748 5.2905 5.2905 5.4256 5.4256 5.6713 5.6713 5.7699 5.7699 6.0703 6.0703 9.5597 9.5597 9.6161 9.6161 9.8235 9.8235 10.5507 10.5507 k = 0.4400-1.2055-0.7105 ( 5063 PWs) bands (ev): -6.3971 -6.3971 -6.0193 -6.0193 -5.1427 -5.1427 -5.0523 -5.0523 1.6963 1.6963 2.4883 2.4883 2.6986 2.6986 3.3395 3.3395 3.5031 3.5031 3.7251 3.7251 4.3415 4.3415 5.3177 5.3177 5.4403 5.4403 5.6630 5.6630 5.7689 5.7689 6.0454 6.0454 9.5048 9.5048 9.6197 9.6197 9.8395 9.8395 10.5527 10.5527 k = 0.4500-1.2329-0.7267 ( 5067 PWs) bands (ev): -6.3847 -6.3847 -6.0208 -6.0208 -5.1292 -5.1292 -5.0429 -5.0429 1.6745 1.6745 2.4555 2.4555 2.6950 2.6950 3.3452 3.3452 3.5116 3.5116 3.7661 3.7661 4.3078 4.3078 5.3407 5.3407 5.4526 5.4526 5.6539 5.6539 5.7738 5.7738 6.0213 6.0213 9.4572 9.4572 9.6230 9.6230 9.8536 9.8536 10.5539 10.5539 k = 0.4600-1.2603-0.7428 ( 5063 PWs) bands (ev): -6.3744 -6.3744 -6.0222 -6.0222 -5.1178 -5.1178 -5.0351 -5.0351 1.6562 1.6562 2.4278 2.4278 2.6930 2.6930 3.3499 3.3499 3.5186 3.5186 3.8059 3.8059 4.2745 4.2745 5.3595 5.3595 5.4629 5.4629 5.6443 5.6443 5.7836 5.7836 5.9985 5.9985 9.4177 9.4177 9.6256 9.6256 9.8656 9.8656 10.5545 10.5545 k = 0.4700-1.2877-0.7590 ( 5066 PWs) bands (ev): -6.3662 -6.3662 -6.0235 -6.0235 -5.1088 -5.1088 -5.0291 -5.0291 1.6417 1.6417 2.4059 2.4059 2.6919 2.6919 3.3536 3.3536 3.5240 3.5240 3.8427 3.8427 4.2433 4.2433 5.3741 5.3741 5.4713 5.4713 5.6348 5.6348 5.7965 5.7965 5.9774 5.9774 9.3867 9.3867 9.6276 9.6276 9.8751 9.8751 10.5547 10.5547 k = 0.4800-1.3151-0.7751 ( 5058 PWs) bands (ev): -6.3602 -6.3602 -6.0245 -6.0245 -5.1021 -5.1021 -5.0249 -5.0249 1.6312 1.6312 2.3900 2.3900 2.6913 2.6913 3.3562 3.3562 3.5279 3.5279 3.8737 3.8737 4.2163 4.2163 5.3844 5.3844 5.4780 5.4780 5.6265 5.6265 5.8098 5.8098 5.9593 5.9593 9.3644 9.3644 9.6290 9.6290 9.8821 9.8821 10.5546 10.5546 k = 0.4900-1.3425-0.7912 ( 5064 PWs) bands (ev): -6.3566 -6.3566 -6.0251 -6.0251 -5.0981 -5.0981 -5.0223 -5.0223 1.6248 1.6248 2.3804 2.3804 2.6910 2.6910 3.3577 3.3577 3.5303 3.5303 3.8953 3.8953 4.1973 4.1973 5.3904 5.3904 5.4826 5.4826 5.6208 5.6208 5.8205 5.8205 5.9461 5.9461 9.3509 9.3509 9.6299 9.6299 9.8864 9.8864 10.5545 10.5545 k = 0.5000-1.3699-0.8074 ( 5054 PWs) bands (ev): -6.3554 -6.3554 -6.0253 -6.0253 -5.0968 -5.0968 -5.0215 -5.0215 1.6227 1.6227 2.3772 2.3772 2.6910 2.6910 3.3583 3.3583 3.5310 3.5310 3.9031 3.9031 4.1902 4.1902 5.3924 5.3924 5.4842 5.4842 5.6187 5.6187 5.8247 5.8247 5.9411 5.9411 9.3464 9.3464 9.6301 9.6301 9.8878 9.8878 10.5544 10.5544 k = 0.5000-1.3699-0.8074 ( 5054 PWs) bands (ev): -6.3554 -6.3554 -6.0253 -6.0253 -5.0968 -5.0968 -5.0215 -5.0215 1.6227 1.6227 2.3772 2.3772 2.6910 2.6910 3.3583 3.3583 3.5310 3.5310 3.9031 3.9031 4.1902 4.1902 5.3924 5.3924 5.4842 5.4842 5.6187 5.6187 5.8247 5.8247 5.9411 5.9411 9.3464 9.3464 9.6301 9.6301 9.8878 9.8878 10.5544 10.5544 k = 0.5000-1.3530-0.8360 ( 5062 PWs) bands (ev): -6.3550 -6.3550 -6.0254 -6.0254 -5.0964 -5.0964 -5.0212 -5.0212 1.6240 1.6240 2.3781 2.3781 2.6918 2.6918 3.3578 3.3578 3.5301 3.5301 3.9035 3.9035 4.1916 4.1916 5.3787 5.3787 5.4907 5.4907 5.6169 5.6169 5.8234 5.8234 5.9415 5.9415 9.3268 9.3268 9.6478 9.6478 9.8853 9.8853 10.5436 10.5436 k = 0.5000-1.3361-0.8647 ( 5066 PWs) bands (ev): -6.3539 -6.3539 -6.0256 -6.0256 -5.0952 -5.0952 -5.0202 -5.0202 1.6281 1.6281 2.3808 2.3808 2.6944 2.6944 3.3564 3.3564 3.5272 3.5272 3.9047 3.9047 4.1956 4.1956 5.3466 5.3466 5.4996 5.4996 5.6125 5.6125 5.8202 5.8202 5.9421 5.9421 9.2785 9.2785 9.6900 9.6900 9.8783 9.8783 10.5146 10.5146 k = 0.5000-1.3192-0.8933 ( 5066 PWs) bands (ev): -6.3520 -6.3520 -6.0259 -6.0259 -5.0932 -5.0932 -5.0187 -5.0187 1.6350 1.6350 2.3854 2.3854 2.6986 2.6986 3.3540 3.3540 3.5227 3.5227 3.9068 3.9068 4.2021 4.2021 5.3055 5.3055 5.4982 5.4982 5.6083 5.6083 5.8167 5.8167 5.9426 5.9426 9.2160 9.2160 9.7412 9.7412 9.8679 9.8679 10.4743 10.4744 k = 0.5000-1.3024-0.9220 ( 5060 PWs) bands (ev): -6.3494 -6.3494 -6.0263 -6.0263 -5.0905 -5.0905 -5.0165 -5.0165 1.6445 1.6445 2.3917 2.3917 2.7044 2.7044 3.3505 3.3505 3.5165 3.5165 3.9097 3.9097 4.2109 4.2109 5.2595 5.2595 5.4811 5.4811 5.6054 5.6054 5.8146 5.8146 5.9425 5.9425 9.1471 9.1471 9.7878 9.7878 9.8602 9.8602 10.4294 10.4294 k = 0.5000-1.2855-0.9506 ( 5054 PWs) bands (ev): -6.3461 -6.3461 -6.0268 -6.0268 -5.0870 -5.0870 -5.0138 -5.0138 1.6567 1.6567 2.3998 2.3998 2.7117 2.7117 3.3457 3.3457 3.5091 3.5091 3.9135 3.9135 4.2218 4.2218 5.2099 5.2099 5.4494 5.4494 5.6013 5.6013 5.8141 5.8141 5.9422 5.9422 9.0753 9.0753 9.8020 9.8020 9.8798 9.8798 10.3837 10.3837 k = 0.5000-1.2686-0.9793 ( 5060 PWs) bands (ev): -6.3421 -6.3421 -6.0275 -6.0275 -5.0827 -5.0827 -5.0105 -5.0105 1.6716 1.6716 2.4097 2.4097 2.7203 2.7203 3.3394 3.3394 3.5009 3.5009 3.9182 3.9182 4.2344 4.2344 5.1578 5.1578 5.4069 5.4069 5.5928 5.5928 5.8140 5.8140 5.9432 5.9432 9.0024 9.0024 9.7846 9.7846 9.9250 9.9250 10.3393 10.3393 k = 0.5000-1.2517-1.0079 ( 5060 PWs) bands (ev): -6.3373 -6.3373 -6.0284 -6.0284 -5.0778 -5.0778 -5.0067 -5.0067 1.6891 1.6891 2.4213 2.4213 2.7302 2.7302 3.3314 3.3314 3.4922 3.4922 3.9239 3.9239 4.2485 4.2485 5.1034 5.1034 5.3567 5.3567 5.5789 5.5789 5.8114 5.8114 5.9471 5.9471 8.9294 8.9294 9.7578 9.7578 9.9736 9.9736 10.2975 10.2975 k = 0.5000-1.2348-1.0366 ( 5054 PWs) bands (ev): -6.3320 -6.3320 -6.0294 -6.0294 -5.0722 -5.0722 -5.0024 -5.0024 1.7091 1.7091 2.4345 2.4345 2.7410 2.7410 3.3214 3.3214 3.4836 3.4836 3.9307 3.9307 4.2636 4.2636 5.0469 5.0469 5.3013 5.3013 5.5594 5.5594 5.8040 5.8040 5.9555 5.9555 8.8569 8.8569 9.7268 9.7268 10.0207 10.0207 10.2588 10.2588 k = 0.5000-1.2179-1.0652 ( 5054 PWs) bands (ev): -6.3260 -6.3260 -6.0306 -6.0306 -5.0660 -5.0660 -4.9976 -4.9976 1.7315 1.7315 2.4494 2.4494 2.7526 2.7526 3.3089 3.3089 3.4758 3.4758 3.9384 3.9384 4.2797 4.2797 4.9882 4.9882 5.2431 5.2431 5.5348 5.5348 5.7908 5.7908 5.9686 5.9686 8.7854 8.7854 9.6929 9.6929 10.0656 10.0656 10.2238 10.2238 k = 0.5000-1.2010-1.0939 ( 5062 PWs) bands (ev): -6.3194 -6.3194 -6.0320 -6.0320 -5.0592 -5.0592 -4.9924 -4.9924 1.7564 1.7564 2.4658 2.4658 2.7646 2.7646 3.2936 3.2936 3.4693 3.4693 3.9471 3.9471 4.2963 4.2963 4.9269 4.9269 5.1842 5.1842 5.5054 5.5054 5.7722 5.7722 5.9855 5.9855 8.7151 8.7151 9.6569 9.6569 10.1080 10.1080 10.1930 10.1930 k = 0.5000-1.1842-1.1225 ( 5058 PWs) bands (ev): -6.3122 -6.3122 -6.0337 -6.0337 -5.0519 -5.0519 -4.9869 -4.9869 1.7836 1.7836 2.4836 2.4836 2.7768 2.7768 3.2752 3.2752 3.4649 3.4649 3.9567 3.9567 4.3132 4.3132 4.8626 4.8626 5.1267 5.1267 5.4718 5.4718 5.7494 5.7494 6.0049 6.0049 8.6464 8.6464 9.6194 9.6194 10.1440 10.1440 10.1708 10.1708 k = 0.5000-1.1673-1.1512 ( 5056 PWs) bands (ev): -6.3046 -6.3046 -6.0356 -6.0356 -5.0442 -5.0442 -4.9810 -4.9810 1.8130 1.8130 2.5027 2.5027 2.7886 2.7886 3.2536 3.2536 3.4631 3.4631 3.9674 3.9674 4.3301 4.3301 4.7950 4.7950 5.0723 5.0723 5.4343 5.4343 5.7233 5.7233 6.0258 6.0258 8.5797 8.5797 9.5808 9.5808 10.1372 10.1372 10.1939 10.1939 k = 0.5000-1.1504-1.1798 ( 5056 PWs) bands (ev): -6.2964 -6.2964 -6.0378 -6.0378 -5.0360 -5.0360 -4.9749 -4.9749 1.8446 1.8446 2.5229 2.5229 2.7998 2.7998 3.2287 3.2287 3.4645 3.4645 3.9788 3.9788 4.3468 4.3468 4.7243 4.7243 5.0222 5.0222 5.3934 5.3934 5.6949 5.6949 6.0477 6.0477 8.5151 8.5151 9.5415 9.5415 10.1186 10.1186 10.2315 10.2315 k = 0.5000-1.1335-1.2085 ( 5058 PWs) bands (ev): -6.2878 -6.2878 -6.0403 -6.0403 -5.0275 -5.0275 -4.9687 -4.9687 1.8781 1.8781 2.5440 2.5440 2.8100 2.8100 3.2008 3.2008 3.4693 3.4693 3.9910 3.9910 4.3629 4.3629 4.6510 4.6510 4.9766 4.9766 5.3496 5.3496 5.6647 5.6647 6.0699 6.0699 8.4531 8.4531 9.5020 9.5020 10.1029 10.1029 10.2689 10.2689 k = 0.5000-1.1166-1.2371 ( 5060 PWs) bands (ev): -6.2788 -6.2788 -6.0430 -6.0430 -5.0187 -5.0187 -4.9624 -4.9624 1.9134 1.9134 2.5656 2.5656 2.8187 2.8187 3.1705 3.1705 3.4780 3.4780 4.0036 4.0036 4.3777 4.3777 4.5769 4.5769 4.9353 4.9353 5.3037 5.3037 5.6333 5.6333 6.0921 6.0921 8.3939 8.3939 9.4626 9.4626 10.0905 10.0905 10.3055 10.3055 k = 0.5000-1.0997-1.2658 ( 5064 PWs) bands (ev): -6.2695 -6.2695 -6.0461 -6.0461 -5.0097 -5.0097 -4.9560 -4.9560 1.9505 1.9505 2.5871 2.5871 2.8260 2.8260 3.1382 3.1382 3.4906 3.4906 4.0162 4.0162 4.3895 4.3895 4.5051 4.5051 4.8975 4.8975 5.2568 5.2568 5.6012 5.6012 6.1141 6.1141 8.3378 8.3378 9.4237 9.4237 10.0815 10.0815 10.3409 10.3409 k = 0.5000-1.0828-1.2944 ( 5068 PWs) bands (ev): -6.2598 -6.2598 -6.0496 -6.0496 -5.0007 -5.0007 -4.9497 -4.9497 1.9890 1.9890 2.6079 2.6079 2.8316 2.8316 3.1050 3.1050 3.5071 3.5071 4.0280 4.0280 4.3874 4.3874 4.4483 4.4483 4.8617 4.8617 5.2102 5.2102 5.5687 5.5687 6.1355 6.1355 8.2851 8.2851 9.3857 9.3857 10.0756 10.0756 10.3748 10.3748 k = 0.5000-1.0660-1.3231 ( 5068 PWs) bands (ev): -6.2499 -6.2499 -6.0535 -6.0535 -4.9916 -4.9916 -4.9436 -4.9436 2.0287 2.0287 2.6268 2.6268 2.8359 2.8359 3.0719 3.0719 3.5271 3.5271 4.0371 4.0371 4.3439 4.3439 4.4368 4.4368 4.8263 4.8263 5.1655 5.1655 5.5363 5.5363 6.1562 6.1562 8.2361 8.2361 9.3491 9.3491 10.0727 10.0727 10.4066 10.4066 k = 0.5000-1.0491-1.3517 ( 5066 PWs) bands (ev): -6.2398 -6.2398 -6.0577 -6.0577 -4.9825 -4.9825 -4.9378 -4.9378 2.0695 2.0695 2.6424 2.6424 2.8394 2.8394 3.0404 3.0404 3.5499 3.5499 4.0405 4.0405 4.2905 4.2905 4.4433 4.4433 4.7893 4.7893 5.1247 5.1247 5.5042 5.5042 6.1759 6.1759 8.1910 8.1910 9.3142 9.3142 10.0724 10.0724 10.4357 10.4357 k = 0.5000-1.0322-1.3804 ( 5070 PWs) bands (ev): -6.2296 -6.2296 -6.0623 -6.0623 -4.9737 -4.9737 -4.9323 -4.9323 2.1109 2.1109 2.6528 2.6528 2.8426 2.8426 3.0122 3.0122 3.5745 3.5745 4.0330 4.0330 4.2505 4.2505 4.4509 4.4509 4.7492 4.7492 5.0897 5.0897 5.4728 5.4728 6.1945 6.1945 8.1501 8.1501 9.2813 9.2813 10.0746 10.0746 10.4613 10.4613 k = 0.5000-1.0153-1.4090 ( 5072 PWs) bands (ev): -6.2193 -6.2193 -6.0674 -6.0674 -4.9650 -4.9650 -4.9273 -4.9273 2.1526 2.1526 2.6562 2.6562 2.8460 2.8460 2.9896 2.9896 3.5989 3.5989 4.0121 4.0121 4.2315 4.2315 4.4564 4.4564 4.7049 4.7049 5.0617 5.0617 5.4426 5.4426 6.2118 6.2118 8.1136 8.1136 9.2509 9.2509 10.0790 10.0790 10.4826 10.4826 k = 0.5000-0.9984-1.4377 ( 5074 PWs) bands (ev): -6.2090 -6.2090 -6.0728 -6.0728 -4.9568 -4.9568 -4.9228 -4.9228 2.1939 2.1939 2.6518 2.6518 2.8484 2.8484 2.9750 2.9750 3.6198 3.6198 3.9840 3.9840 4.2312 4.2312 4.4583 4.4583 4.6567 4.6567 5.0414 5.0414 5.4138 5.4138 6.2276 6.2276 8.0817 8.0817 9.2231 9.2231 10.0854 10.0854 10.4990 10.4990 k = 0.5000-0.9815-1.4663 ( 5088 PWs) bands (ev): -6.1987 -6.1987 -6.0787 -6.0787 -4.9490 -4.9490 -4.9190 -4.9190 2.2340 2.2340 2.6407 2.6407 2.8480 2.8480 2.9703 2.9703 3.6329 3.6329 3.9605 3.9605 4.2427 4.2427 4.4543 4.4543 4.6068 4.6068 5.0282 5.0282 5.3870 5.3870 6.2417 6.2417 8.0545 8.0545 9.1984 9.1984 10.0935 10.0935 10.5102 10.5102 k = 0.5000-0.9646-1.4950 ( 5078 PWs) bands (ev): -6.1887 -6.1887 -6.0849 -6.0849 -4.9417 -4.9417 -4.9160 -4.9160 2.2717 2.2717 2.6254 2.6254 2.8438 2.8438 2.9750 2.9750 3.6339 3.6339 3.9511 3.9511 4.2610 4.2610 4.4406 4.4406 4.5601 4.5601 5.0214 5.0214 5.3627 5.3627 6.2539 6.2539 8.0322 8.0322 9.1769 9.1769 10.1034 10.1034 10.5164 10.5164 k = 0.5000-0.9478-1.5236 ( 5078 PWs) bands (ev): -6.1790 -6.1790 -6.0912 -6.0912 -4.9351 -4.9351 -4.9139 -4.9139 2.3052 2.3052 2.6093 2.6093 2.8371 2.8371 2.9856 2.9856 3.6229 3.6229 3.9586 3.9586 4.2830 4.2830 4.4118 4.4118 4.5236 4.5236 5.0199 5.0199 5.3412 5.3412 6.2640 6.2640 8.0149 8.0149 9.1589 9.1589 10.1147 10.1147 10.5184 10.5184 k = 0.5000-0.9309-1.5523 ( 5082 PWs) bands (ev): -6.1701 -6.1701 -6.0976 -6.0976 -4.9292 -4.9292 -4.9127 -4.9127 2.3318 2.3318 2.5966 2.5966 2.8297 2.8297 2.9984 2.9984 3.6047 3.6047 3.9787 3.9787 4.3058 4.3058 4.3698 4.3698 4.4992 4.4992 5.0226 5.0226 5.3232 5.3232 6.2719 6.2719 8.0026 8.0026 9.1447 9.1447 10.1274 10.1274 10.5169 10.5169 k = 0.5000-0.9140-1.5809 ( 5074 PWs) bands (ev): -6.1624 -6.1624 -6.1034 -6.1034 -4.9242 -4.9242 -4.9126 -4.9126 2.3486 2.3486 2.5910 2.5910 2.8232 2.8232 3.0101 3.0101 3.5860 3.5860 4.0038 4.0038 4.3063 4.3063 4.3461 4.3461 4.4815 4.4815 5.0287 5.0287 5.3088 5.3088 6.2773 6.2773 7.9953 7.9953 9.1344 9.1344 10.1413 10.1413 10.5130 10.5130 k = 0.5000-0.8971-1.6096 ( 5078 PWs) bands (ev): -6.1570 -6.1570 -6.1077 -6.1077 -4.9203 -4.9203 -4.9136 -4.9136 2.3538 2.3538 2.5942 2.5942 2.8190 2.8190 3.0184 3.0184 3.5717 3.5717 4.0234 4.0234 4.2674 4.2674 4.3678 4.3678 4.4672 4.4672 5.0374 5.0374 5.2985 5.2985 6.2801 6.2801 7.9932 7.9932 9.1282 9.1282 10.1564 10.1564 10.5075 10.5075 k = 0.5000-0.8802-1.6382 ( 5080 PWs) bands (ev): -6.1556 -6.1556 -6.1088 -6.1088 -4.9186 -4.9186 -4.9147 -4.9147 2.3492 2.3492 2.6041 2.6041 2.8184 2.8184 3.0221 3.0221 3.5648 3.5648 4.0247 4.0247 4.2400 4.2400 4.3934 4.3934 4.4578 4.4578 5.0483 5.0483 5.2923 5.2923 6.2802 6.2802 7.9961 7.9961 9.1263 9.1263 10.1726 10.1726 10.5011 10.5011 k = 0.5000-0.8633-1.6669 ( 5072 PWs) bands (ev): -6.1591 -6.1591 -6.1060 -6.1060 -4.9211 -4.9211 -4.9139 -4.9139 2.3382 2.3382 2.6160 2.6160 2.8228 2.8228 3.0214 3.0214 3.5657 3.5657 4.0002 4.0002 4.2322 4.2322 4.4142 4.4142 4.4610 4.4610 5.0608 5.0608 5.2901 5.2901 6.2774 6.2774 8.0043 8.0043 9.1287 9.1287 10.1897 10.1897 10.4944 10.4944 k = 0.8263-0.8056-1.5627 ( 5072 PWs) bands (ev): -6.1591 -6.1591 -6.1060 -6.1060 -4.9211 -4.9211 -4.9139 -4.9139 2.3382 2.3382 2.6160 2.6160 2.8228 2.8228 3.0214 3.0214 3.5657 3.5657 4.0002 4.0002 4.2322 4.2322 4.4142 4.4142 4.4610 4.4610 5.0608 5.0608 5.2901 5.2901 6.2774 6.2774 8.0043 8.0043 9.1287 9.1287 10.1897 10.1897 10.4944 10.4944 k = 0.8205-0.7897-1.5339 ( 5072 PWs) bands (ev): -6.1664 -6.1664 -6.1003 -6.1003 -4.9262 -4.9262 -4.9132 -4.9132 2.3245 2.3245 2.6257 2.6257 2.8325 2.8325 3.0181 3.0181 3.5729 3.5729 3.9586 3.9586 4.2308 4.2308 4.4300 4.4300 4.4822 4.4822 5.0749 5.0749 5.2919 5.2919 6.2716 6.2716 8.0176 8.0176 9.1357 9.1357 10.2078 10.2078 10.4877 10.4877 k = 0.8147-0.7737-1.5050 ( 5070 PWs) bands (ev): -6.1762 -6.1762 -6.0932 -6.0932 -4.9331 -4.9331 -4.9136 -4.9136 2.3106 2.3106 2.6308 2.6308 2.8460 2.8460 3.0151 3.0151 3.5822 3.5822 3.9138 3.9138 4.2213 4.2213 4.4522 4.4522 4.5133 4.5133 5.0904 5.0904 5.2973 5.2973 6.2627 6.2627 8.0363 8.0363 9.1472 9.1472 10.2265 10.2265 10.4813 10.4813 k = 0.8088-0.7577-1.4762 ( 5074 PWs) bands (ev): -6.1877 -6.1877 -6.0854 -6.0854 -4.9415 -4.9415 -4.9152 -4.9152 2.2983 2.2983 2.6312 2.6312 2.8593 2.8593 3.0165 3.0165 3.5865 3.5865 3.8771 3.8771 4.2004 4.2004 4.4832 4.4832 4.5493 4.5493 5.1073 5.1073 5.3061 5.3061 6.2507 6.2507 8.0603 8.0603 9.1633 9.1633 10.2459 10.2459 10.4754 10.4754 k = 0.8030-0.7418-1.4474 ( 5070 PWs) bands (ev): -6.2005 -6.2005 -6.0775 -6.0775 -4.9517 -4.9517 -4.9180 -4.9180 2.2884 2.2884 2.6282 2.6282 2.8684 2.8684 3.0261 3.0261 3.5772 3.5772 3.8587 3.8587 4.1709 4.1709 4.5183 4.5183 4.5890 4.5890 5.1255 5.1255 5.3179 5.3179 6.2355 6.2355 8.0896 8.0896 9.1840 9.1840 10.2656 10.2656 10.4698 10.4698 k = 0.7972-0.7258-1.4185 ( 5066 PWs) bands (ev): -6.2143 -6.2143 -6.0696 -6.0696 -4.9635 -4.9635 -4.9223 -4.9223 2.2819 2.2819 2.6227 2.6227 2.8716 2.8716 3.0448 3.0448 3.5500 3.5500 3.8629 3.8629 4.1361 4.1361 4.5535 4.5535 4.6318 4.6318 5.1454 5.1454 5.3322 5.3322 6.2173 6.2173 8.1243 8.1243 9.2090 9.2090 10.2853 10.2853 10.4644 10.4644 k = 0.7914-0.7099-1.3897 ( 5068 PWs) bands (ev): -6.2291 -6.2291 -6.0621 -6.0621 -4.9770 -4.9770 -4.9278 -4.9278 2.2789 2.2789 2.6157 2.6157 2.8706 2.8706 3.0699 3.0699 3.5094 3.5094 3.8851 3.8851 4.0986 4.0986 4.5866 4.5866 4.6766 4.6766 5.1669 5.1669 5.3489 5.3489 6.1962 6.1962 8.1644 8.1644 9.2383 9.2383 10.3046 10.3046 10.4590 10.4590 k = 0.7855-0.6939-1.3608 ( 5068 PWs) bands (ev): -6.2449 -6.2449 -6.0548 -6.0548 -4.9921 -4.9921 -4.9348 -4.9348 2.2798 2.2798 2.6080 2.6080 2.8681 2.8681 3.0975 3.0975 3.4632 3.4632 3.9162 3.9162 4.0620 4.0620 4.6173 4.6173 4.7219 4.7219 5.1901 5.1901 5.3676 5.3676 6.1725 6.1725 8.2100 8.2100 9.2716 9.2716 10.3229 10.3229 10.4529 10.4529 k = 0.7797-0.6779-1.3320 ( 5054 PWs) bands (ev): -6.2616 -6.2616 -6.0480 -6.0480 -5.0089 -5.0089 -4.9431 -4.9431 2.2846 2.2846 2.5999 2.5999 2.8661 2.8661 3.1232 3.1232 3.4180 3.4180 3.9422 3.9422 4.0362 4.0362 4.6454 4.6454 4.7664 4.7664 5.2149 5.2149 5.3881 5.3881 6.1465 6.1465 8.2610 8.2610 9.3084 9.3084 10.3394 10.3394 10.4458 10.4458 k = 0.7739-0.6620-1.3032 ( 5052 PWs) bands (ev): -6.2792 -6.2792 -6.0417 -6.0417 -5.0274 -5.0274 -4.9527 -4.9527 2.2933 2.2933 2.5918 2.5918 2.8658 2.8658 3.1420 3.1420 3.3807 3.3807 3.9351 3.9351 4.0468 4.0468 4.6711 4.6711 4.8090 4.8090 5.2411 5.2411 5.4102 5.4102 6.1188 6.1188 8.3174 8.3174 9.3483 9.3483 10.3528 10.3528 10.4371 10.4371 k = 0.7680-0.6460-1.2743 ( 5052 PWs) bands (ev): -6.2976 -6.2976 -6.0360 -6.0360 -5.0473 -5.0473 -4.9637 -4.9637 2.3057 2.3057 2.5838 2.5838 2.8676 2.8676 3.1474 3.1474 3.3588 3.3588 3.9012 3.9012 4.0860 4.0860 4.6946 4.6946 4.8493 4.8493 5.2682 5.2682 5.4337 5.4337 6.0901 6.0901 8.3789 8.3789 9.3906 9.3906 10.3617 10.3617 10.4264 10.4264 k = 0.7622-0.6300-1.2455 ( 5054 PWs) bands (ev): -6.3169 -6.3169 -6.0308 -6.0308 -5.0688 -5.0688 -4.9759 -4.9759 2.3213 2.3213 2.5762 2.5762 2.8714 2.8714 3.1363 3.1363 3.3566 3.3566 3.8605 3.8605 4.1329 4.1329 4.7162 4.7162 4.8870 4.8870 5.2952 5.2952 5.4584 5.4584 6.0615 6.0615 8.4453 8.4453 9.4347 9.4347 10.3645 10.3645 10.4132 10.4132 k = 0.7564-0.6141-1.2167 ( 5056 PWs) bands (ev): -6.3371 -6.3371 -6.0263 -6.0263 -5.0916 -5.0916 -4.9894 -4.9894 2.3395 2.3395 2.5691 2.5691 2.8764 2.8764 3.1147 3.1147 3.3700 3.3700 3.8182 3.8182 4.1810 4.1810 4.7365 4.7365 4.9222 4.9222 5.3209 5.3209 5.4843 5.4843 6.0342 6.0342 8.5163 8.5163 9.4797 9.4797 10.3606 10.3606 10.3977 10.3977 k = 0.7506-0.5981-1.1878 ( 5060 PWs) bands (ev): -6.3581 -6.3581 -6.0226 -6.0226 -5.1156 -5.1156 -5.0040 -5.0040 2.3595 2.3595 2.5624 2.5624 2.8815 2.8815 3.0922 3.0922 3.3917 3.3917 3.7761 3.7761 4.2279 4.2279 4.7562 4.7562 4.9549 4.9549 5.3436 5.3436 5.5113 5.5113 6.0101 6.0101 8.5911 8.5911 9.5245 9.5245 10.3502 10.3502 10.3799 10.3799 k = 0.7447-0.5821-1.1590 ( 5064 PWs) bands (ev): -6.3799 -6.3799 -6.0196 -6.0196 -5.1409 -5.1409 -5.0197 -5.0197 2.3798 2.3798 2.5561 2.5561 2.8851 2.8851 3.0763 3.0763 3.4170 3.4170 3.7347 3.7347 4.2714 4.2714 4.7765 4.7765 4.9853 4.9853 5.3610 5.3610 5.5396 5.5396 5.9910 5.9910 8.6690 8.6690 9.5680 9.5680 10.3352 10.3352 10.3607 10.3607 k = 0.7389-0.5662-1.1302 ( 5064 PWs) bands (ev): -6.4026 -6.4026 -6.0174 -6.0174 -5.1671 -5.1671 -5.0364 -5.0364 2.3986 2.3986 2.5503 2.5503 2.8870 2.8870 3.0715 3.0715 3.4433 3.4433 3.6947 3.6947 4.3098 4.3098 4.7991 4.7991 5.0132 5.0132 5.3710 5.3710 5.5697 5.5697 5.9790 5.9790 8.7490 8.7490 9.6092 9.6092 10.3176 10.3176 10.3410 10.3410 k = 0.7331-0.5502-1.1013 ( 5060 PWs) bands (ev): -6.4261 -6.4261 -6.0161 -6.0161 -5.1941 -5.1941 -5.0540 -5.0540 2.4136 2.4136 2.5449 2.5449 2.8896 2.8896 3.0782 3.0782 3.4695 3.4695 3.6568 3.6568 4.3411 4.3411 4.8255 4.8255 5.0384 5.0384 5.3720 5.3720 5.6019 5.6019 5.9757 5.9757 8.8297 8.8297 9.6470 9.6470 10.2996 10.2996 10.3224 10.3224 k = 0.7273-0.5342-1.0725 ( 5044 PWs) bands (ev): -6.4503 -6.4503 -6.0158 -6.0158 -5.2218 -5.2218 -5.0724 -5.0724 2.4223 2.4223 2.5404 2.5404 2.8973 2.8973 3.0942 3.0942 3.4947 3.4947 3.6218 3.6218 4.3641 4.3641 4.8571 4.8571 5.0603 5.0603 5.3641 5.3641 5.6364 5.6364 5.9818 5.9818 8.9094 8.9094 9.6804 9.6804 10.2823 10.2823 10.3065 10.3065 k = 0.7214-0.5183-1.0437 ( 5036 PWs) bands (ev): -6.4753 -6.4753 -6.0166 -6.0166 -5.2500 -5.2500 -5.0915 -5.0915 2.4225 2.4225 2.5376 2.5376 2.9136 2.9136 3.1165 3.1165 3.5164 3.5164 3.5930 3.5930 4.3781 4.3781 4.8943 4.8943 5.0776 5.0776 5.3493 5.3493 5.6730 5.6730 5.9970 5.9970 8.9862 8.9862 9.7089 9.7089 10.2665 10.2665 10.2955 10.2955 k = 0.7156-0.5023-1.0148 ( 5032 PWs) bands (ev): -6.5010 -6.5010 -6.0184 -6.0184 -5.2786 -5.2786 -5.1113 -5.1113 2.4136 2.4136 2.5372 2.5372 2.9399 2.9399 3.1426 3.1426 3.5233 3.5233 3.5824 3.5824 4.3832 4.3832 4.9370 4.9370 5.0881 5.0881 5.3316 5.3316 5.7117 5.7117 6.0201 6.0201 9.0577 9.0577 9.7320 9.7320 10.2519 10.2519 10.2916 10.2916 k = 0.7098-0.4863-0.9860 ( 5024 PWs) bands (ev): -6.5273 -6.5273 -6.0214 -6.0214 -5.3072 -5.3072 -5.1317 -5.1317 2.3971 2.3971 2.5391 2.5391 2.9751 2.9751 3.1705 3.1705 3.5075 3.5075 3.5997 3.5997 4.3806 4.3806 4.9837 4.9837 5.0885 5.0885 5.3168 5.3168 5.7520 5.7520 6.0498 6.0498 9.1216 9.1216 9.7498 9.7498 10.2383 10.2383 10.2970 10.2970 k = 0.7039-0.4704-0.9571 ( 5032 PWs) bands (ev): -6.5543 -6.5543 -6.0256 -6.0256 -5.3357 -5.3357 -5.1524 -5.1524 2.3753 2.3753 2.5429 2.5429 3.0161 3.0161 3.1990 3.1990 3.4860 3.4860 3.6294 3.6294 4.3714 4.3714 5.0303 5.0303 5.0781 5.0781 5.3110 5.3110 5.7940 5.7940 6.0844 6.0844 9.1757 9.1757 9.7627 9.7627 10.2255 10.2255 10.3124 10.3124 k = 0.6981-0.4544-0.9283 ( 5030 PWs) bands (ev): -6.5818 -6.5818 -6.0312 -6.0312 -5.3640 -5.3640 -5.1735 -5.1735 2.3505 2.3505 2.5481 2.5481 3.0583 3.0583 3.2287 3.2287 3.4669 3.4669 3.6653 3.6653 4.3571 4.3571 5.0374 5.0374 5.0939 5.0939 5.3170 5.3170 5.8374 5.8374 6.1229 6.1229 9.2186 9.2186 9.7713 9.7713 10.2132 10.2132 10.3377 10.3377 k = 0.6923-0.4384-0.8995 ( 5040 PWs) bands (ev): -6.6099 -6.6099 -6.0382 -6.0382 -5.3917 -5.3917 -5.1949 -5.1949 2.3244 2.3244 2.5548 2.5548 3.0954 3.0954 3.2610 3.2610 3.4533 3.4533 3.7063 3.7063 4.3393 4.3393 5.0011 5.0011 5.1402 5.1402 5.3349 5.3349 5.8821 5.8821 6.1641 6.1641 9.2497 9.2497 9.7762 9.7762 10.2012 10.2012 10.3708 10.3708 k = 0.6865-0.4225-0.8706 ( 5044 PWs) bands (ev): -6.6383 -6.6383 -6.0466 -6.0466 -5.4188 -5.4188 -5.2164 -5.2164 2.2982 2.2982 2.5628 2.5628 3.1214 3.1214 3.2958 3.2958 3.4499 3.4499 3.7519 3.7519 4.3198 4.3198 4.9551 4.9551 5.1843 5.1843 5.3645 5.3645 5.9279 5.9279 6.2074 6.2074 9.2698 9.2698 9.7779 9.7779 10.1893 10.1893 10.4082 10.4082 k = 0.6806-0.4065-0.8418 ( 5044 PWs) bands (ev): -6.6672 -6.6672 -6.0565 -6.0565 -5.4450 -5.4450 -5.2380 -5.2380 2.2726 2.2726 2.5721 2.5721 3.1343 3.1343 3.3247 3.3247 3.4657 3.4657 3.8003 3.8003 4.3008 4.3008 4.9048 4.9048 5.2215 5.2215 5.4056 5.4056 5.9747 5.9747 6.2520 6.2520 9.2801 9.2801 9.7771 9.7771 10.1775 10.1775 10.4449 10.4449 k = 0.6748-0.3906-0.8130 ( 5048 PWs) bands (ev): -6.6963 -6.6963 -6.0680 -6.0680 -5.4702 -5.4702 -5.2595 -5.2595 2.2485 2.2485 2.5828 2.5828 3.1365 3.1365 3.3369 3.3369 3.5078 3.5078 3.8488 3.8488 4.2855 4.2855 4.8529 4.8529 5.2512 5.2512 5.4569 5.4569 6.0223 6.0223 6.2975 6.2975 9.2826 9.2826 9.7739 9.7739 10.1658 10.1658 10.4760 10.4760 k = 0.6690-0.3746-0.7841 ( 5046 PWs) bands (ev): -6.7257 -6.7257 -6.0810 -6.0810 -5.4943 -5.4943 -5.2810 -5.2810 2.2262 2.2262 2.5949 2.5949 3.1314 3.1314 3.3355 3.3355 3.5688 3.5688 3.8926 3.8926 4.2784 4.2784 4.8014 4.8014 5.2752 5.2752 5.5158 5.5158 6.0706 6.0706 6.3435 6.3435 9.2792 9.2792 9.7685 9.7685 10.1544 10.1544 10.4974 10.4974 k = 0.6632-0.3586-0.7553 ( 5044 PWs) bands (ev): -6.7551 -6.7551 -6.0954 -6.0954 -5.5171 -5.5171 -5.3024 -5.3024 2.2059 2.2059 2.6083 2.6083 3.1217 3.1217 3.3274 3.3274 3.6374 3.6374 3.9260 3.9260 4.2859 4.2859 4.7523 4.7523 5.2953 5.2953 5.5797 5.5797 6.1193 6.1193 6.3898 6.3898 9.2713 9.2713 9.7608 9.7608 10.1437 10.1437 10.5069 10.5069 k = 0.6573-0.3427-0.7265 ( 5052 PWs) bands (ev): -6.7847 -6.7847 -6.1113 -6.1113 -5.5386 -5.5386 -5.3235 -5.3235 2.1881 2.1881 2.6230 2.6230 3.1092 3.1092 3.3156 3.3156 3.7056 3.7056 3.9447 3.9447 4.3128 4.3128 4.7082 4.7082 5.3131 5.3131 5.6468 5.6468 6.1681 6.1681 6.4361 6.4361 9.2606 9.2606 9.7506 9.7506 10.1340 10.1340 10.5044 10.5044 k = 0.6515-0.3267-0.6976 ( 5048 PWs) bands (ev): -6.8142 -6.8142 -6.1285 -6.1285 -5.5587 -5.5587 -5.3443 -5.3443 2.1727 2.1727 2.6389 2.6389 3.0952 3.0952 3.3017 3.3017 3.7646 3.7646 3.9522 3.9522 4.3585 4.3585 4.6723 4.6723 5.3298 5.3298 5.7161 5.7161 6.2170 6.2170 6.4823 6.4823 9.2480 9.2480 9.7377 9.7377 10.1257 10.1257 10.4909 10.4909 k = 0.6457-0.3107-0.6688 ( 5040 PWs) bands (ev): -6.8435 -6.8435 -6.1469 -6.1469 -5.5774 -5.5774 -5.3647 -5.3647 2.1601 2.1601 2.6560 2.6560 3.0805 3.0805 3.2864 3.2864 3.8019 3.8019 3.9599 3.9599 4.4173 4.4173 4.6495 4.6495 5.3464 5.3464 5.7867 5.7867 6.2654 6.2654 6.5284 6.5284 9.2345 9.2345 9.7217 9.7217 10.1193 10.1193 10.4682 10.4682 k = 0.6398-0.2948-0.6400 ( 5040 PWs) bands (ev): -6.8726 -6.8726 -6.1664 -6.1664 -5.5948 -5.5948 -5.3847 -5.3847 2.1502 2.1502 2.6740 2.6740 3.0655 3.0655 3.2701 3.2701 3.8078 3.8078 3.9765 3.9765 4.4821 4.4821 4.6466 4.6466 5.3639 5.3639 5.8583 5.8583 6.3133 6.3133 6.5743 6.5743 9.2207 9.2207 9.7025 9.7025 10.1149 10.1149 10.4379 10.4379 k = 0.6340-0.2788-0.6111 ( 5040 PWs) bands (ev): -6.9014 -6.9014 -6.1868 -6.1868 -5.6109 -5.6109 -5.4043 -5.4043 2.1431 2.1431 2.6928 2.6928 3.0506 3.0506 3.2535 3.2535 3.7895 3.7895 3.9924 3.9924 4.5466 4.5466 4.6702 4.6702 5.3834 5.3834 5.9304 5.9304 6.3602 6.3602 6.6202 6.6202 9.2070 9.2070 9.6801 9.6801 10.1126 10.1126 10.4016 10.4016 k = 0.6282-0.2628-0.5823 ( 5038 PWs) bands (ev): -6.9298 -6.9298 -6.2078 -6.2078 -5.6259 -5.6259 -5.4234 -5.4234 2.1389 2.1389 2.7122 2.7122 3.0361 3.0361 3.2371 3.2371 3.7588 3.7588 3.9956 3.9956 4.6092 4.6092 4.7207 4.7207 5.4064 5.4064 6.0027 6.0027 6.4059 6.4059 6.6661 6.6661 9.1937 9.1937 9.6545 9.6545 10.1123 10.1123 10.3605 10.3605 k = 0.6224-0.2469-0.5534 ( 5032 PWs) bands (ev): -6.9577 -6.9577 -6.2294 -6.2294 -5.6396 -5.6396 -5.4419 -5.4419 2.1377 2.1377 2.7317 2.7317 3.0220 3.0220 3.2212 3.2212 3.7216 3.7216 3.9831 3.9831 4.6732 4.6732 4.7891 4.7891 5.4345 5.4345 6.0749 6.0749 6.4501 6.4501 6.7123 6.7123 9.1812 9.1812 9.6260 9.6260 10.1137 10.1137 10.3158 10.3158 k = 0.6165-0.2309-0.5246 ( 5036 PWs) bands (ev): -6.9849 -6.9849 -6.2512 -6.2512 -5.6523 -5.6523 -5.4598 -5.4598 2.1393 2.1393 2.7509 2.7509 3.0085 3.0085 3.2067 3.2067 3.6809 3.6809 3.9577 3.9577 4.7386 4.7386 4.8673 4.8673 5.4698 5.4698 6.1468 6.1468 6.4926 6.4926 6.7588 6.7588 9.1696 9.1696 9.5947 9.5947 10.1165 10.1165 10.2685 10.2685 k = 0.6107-0.2149-0.4958 ( 5032 PWs) bands (ev): -7.0115 -7.0115 -6.2731 -6.2731 -5.6641 -5.6641 -5.4770 -5.4770 2.1439 2.1439 2.7693 2.7693 2.9957 2.9957 3.1940 3.1940 3.6380 3.6380 3.9235 3.9235 4.8003 4.8003 4.9528 4.9528 5.5139 5.5139 6.2180 6.2180 6.5333 6.5333 6.8058 6.8058 9.1588 9.1588 9.5612 9.5612 10.1201 10.1201 10.2195 10.2195 k = 0.6049-0.1990-0.4669 ( 5022 PWs) bands (ev): -7.0373 -7.0373 -6.2950 -6.2950 -5.6749 -5.6749 -5.4936 -5.4936 2.1513 2.1513 2.7861 2.7861 2.9837 2.9837 3.1838 3.1838 3.5936 3.5936 3.8838 3.8838 4.8527 4.8527 5.0451 5.0451 5.5681 5.5681 6.2882 6.2882 6.5723 6.5723 6.8534 6.8534 9.1489 9.1489 9.5257 9.5257 10.1237 10.1237 10.1700 10.1700 k = 0.5991-0.1830-0.4381 ( 5020 PWs) bands (ev): -7.0623 -7.0623 -6.3166 -6.3166 -5.6849 -5.6849 -5.5095 -5.5095 2.1616 2.1616 2.8005 2.8005 2.9728 2.9728 3.1770 3.1770 3.5481 3.5481 3.8411 3.8411 4.8931 4.8931 5.1431 5.1431 5.6323 5.6323 6.3569 6.3569 6.6097 6.6097 6.9016 6.9016 9.1400 9.1400 9.4886 9.4886 10.1136 10.1136 10.1338 10.1338 k = 0.5932-0.1670-0.4093 ( 5010 PWs) bands (ev): -7.0862 -7.0862 -6.3377 -6.3377 -5.6942 -5.6942 -5.5247 -5.5247 2.1747 2.1747 2.8117 2.8117 2.9630 2.9630 3.1741 3.1741 3.5019 3.5019 3.7972 3.7972 4.9216 4.9216 5.2451 5.2451 5.7056 5.7056 6.4235 6.4235 6.6459 6.6459 6.9504 6.9504 9.1317 9.1317 9.4504 9.4504 10.0663 10.0663 10.1348 10.1348 k = 0.5874-0.1511-0.3804 ( 5006 PWs) bands (ev): -7.1092 -7.1092 -6.3582 -6.3582 -5.7027 -5.7027 -5.5391 -5.5391 2.1906 2.1906 2.8189 2.8189 2.9547 2.9547 3.1756 3.1756 3.4550 3.4550 3.7533 3.7533 4.9398 4.9398 5.3489 5.3489 5.7858 5.7858 6.4872 6.4872 6.6817 6.6817 6.9999 6.9999 9.1241 9.1241 9.4114 9.4114 10.0173 10.0173 10.1379 10.1379 k = 0.5816-0.1351-0.3516 ( 5008 PWs) bands (ev): -7.1310 -7.1310 -6.3781 -6.3781 -5.7106 -5.7106 -5.5527 -5.5527 2.2091 2.2091 2.8219 2.8219 2.9477 2.9477 3.1817 3.1817 3.4076 3.4076 3.7103 3.7103 4.9497 4.9497 5.4530 5.4530 5.8709 5.8709 6.5467 6.5467 6.7182 6.7182 7.0497 7.0497 9.1169 9.1169 9.3720 9.3720 9.9696 9.9696 10.1403 10.1403 k = 0.5758-0.1191-0.3228 ( 5010 PWs) bands (ev): -7.1517 -7.1517 -6.3970 -6.3970 -5.7179 -5.7179 -5.5654 -5.5654 2.2303 2.2303 2.8210 2.8210 2.9419 2.9419 3.1922 3.1922 3.3597 3.3597 3.6688 3.6688 4.9530 4.9530 5.5559 5.5559 5.9587 5.9587 6.6006 6.6006 6.7569 6.7569 7.0997 7.0997 9.1100 9.1100 9.3326 9.3326 9.9242 9.9242 10.1416 10.1416 k = 0.5699-0.1032-0.2939 ( 5012 PWs) bands (ev): -7.1711 -7.1711 -6.4150 -6.4150 -5.7245 -5.7245 -5.5774 -5.5774 2.2541 2.2541 2.8169 2.8169 2.9370 2.9370 3.2059 3.2059 3.3118 3.3118 3.6295 3.6295 4.9513 4.9513 5.6561 5.6561 6.0471 6.0471 6.6473 6.6473 6.7992 6.7992 7.1498 7.1498 9.1029 9.1029 9.2935 9.2935 9.8816 9.8816 10.1415 10.1415 k = 0.5641-0.0872-0.2651 ( 5022 PWs) bands (ev): -7.1892 -7.1892 -6.4318 -6.4318 -5.7306 -5.7306 -5.5884 -5.5884 2.2803 2.2803 2.8104 2.8104 2.9327 2.9327 3.2198 3.2198 3.2664 3.2664 3.5926 3.5926 4.9458 4.9458 5.7524 5.7524 6.1346 6.1346 6.6865 6.6865 6.8455 6.8455 7.1996 7.1996 9.0956 9.0956 9.2550 9.2550 9.8427 9.8427 10.1400 10.1400 k = 0.5583-0.0713-0.2363 ( 5026 PWs) bands (ev): -7.2060 -7.2060 -6.4475 -6.4475 -5.7362 -5.7362 -5.5986 -5.5986 2.3089 2.3089 2.8025 2.8025 2.9287 2.9287 3.2038 3.2038 3.2524 3.2524 3.5585 3.5585 4.9376 4.9376 5.8438 5.8438 6.2196 6.2196 6.7188 6.7188 6.8948 6.8948 7.2487 7.2487 9.0877 9.0877 9.2177 9.2177 9.8080 9.8080 10.1368 10.1368 k = 0.5524-0.0553-0.2074 ( 5022 PWs) bands (ev): -7.2213 -7.2213 -6.4620 -6.4620 -5.7412 -5.7412 -5.6078 -5.6078 2.3397 2.3397 2.7939 2.7939 2.9251 2.9251 3.1572 3.1572 3.2698 3.2698 3.5275 3.5275 4.9275 4.9275 5.9289 5.9289 6.3009 6.3009 6.7457 6.7457 6.9455 6.9455 7.2966 7.2966 9.0791 9.0791 9.1818 9.1818 9.7780 9.7780 10.1318 10.1318 k = 0.5466-0.0393-0.1786 ( 5022 PWs) bands (ev): -7.2351 -7.2351 -6.4751 -6.4751 -5.7457 -5.7457 -5.6162 -5.6162 2.3727 2.3727 2.7852 2.7852 2.9217 2.9217 3.1076 3.1076 3.2904 3.2904 3.4996 3.4996 4.9163 4.9163 6.0068 6.0068 6.3773 6.3773 6.7684 6.7684 6.9960 6.9960 7.3429 7.3429 9.0695 9.0695 9.1480 9.1480 9.7532 9.7532 10.1249 10.1249 k = 0.5408-0.0234-0.1498 ( 5020 PWs) bands (ev): -7.2474 -7.2474 -6.4868 -6.4868 -5.7496 -5.7496 -5.6236 -5.6236 2.4077 2.4077 2.7768 2.7768 2.9186 2.9186 3.0573 3.0573 3.3110 3.3110 3.4749 3.4749 4.9046 4.9046 6.0765 6.0765 6.4479 6.4479 6.7877 6.7877 7.0449 7.0449 7.3867 7.3867 9.0589 9.0589 9.1168 9.1168 9.7337 9.7337 10.1158 10.1158 k = 0.5350-0.0074-0.1209 ( 5020 PWs) bands (ev): -7.2582 -7.2582 -6.4970 -6.4970 -5.7530 -5.7530 -5.6300 -5.6300 2.4446 2.4446 2.7690 2.7690 2.9159 2.9159 3.0070 3.0070 3.3307 3.3307 3.4535 3.4535 4.8931 4.8931 6.1374 6.1374 6.5121 6.5121 6.8037 6.8037 7.0909 7.0909 7.4274 7.4274 9.0472 9.0472 9.0891 9.0891 9.7195 9.7195 10.1040 10.1040 k = 0.5291 0.0086-0.0921 ( 5024 PWs) bands (ev): -7.2674 -7.2674 -6.5058 -6.5058 -5.7559 -5.7559 -5.6355 -5.6355 2.4832 2.4832 2.7620 2.7620 2.9134 2.9134 2.9570 2.9570 3.3485 3.3485 3.4354 3.4354 4.8822 4.8822 6.1889 6.1889 6.5691 6.5691 6.8164 6.8164 7.1328 7.1328 7.4640 7.4640 9.0342 9.0342 9.0660 9.0660 9.7103 9.7103 10.0894 10.0894 k = 0.5233 0.0245-0.0632 ( 5028 PWs) bands (ev): -7.2749 -7.2749 -6.5130 -6.5130 -5.7583 -5.7583 -5.6399 -5.6399 2.5233 2.5233 2.7559 2.7559 2.9054 2.9054 2.9136 2.9136 3.3639 3.3639 3.4207 3.4207 4.8726 4.8726 6.2308 6.2308 6.6183 6.6183 6.8257 6.8257 7.1695 7.1695 7.4956 7.4956 9.0199 9.0199 9.0484 9.0484 9.7054 9.7054 10.0720 10.0720 k = 0.5175 0.0405-0.0344 ( 5028 PWs) bands (ev): -7.2808 -7.2808 -6.5186 -6.5186 -5.7601 -5.7601 -5.6434 -5.6434 2.5645 2.5645 2.7509 2.7509 2.8587 2.8587 2.9104 2.9104 3.3763 3.3763 3.4095 3.4095 4.8646 4.8646 6.2631 6.2631 6.6590 6.6590 6.8316 6.8316 7.1996 7.1996 7.5213 7.5213 9.0059 9.0059 9.0359 9.0359 9.7037 9.7037 10.0537 10.0537 k = 0.5117 0.0565-0.0056 ( 5036 PWs) bands (ev): -7.2850 -7.2850 -6.5227 -6.5227 -5.7615 -5.7615 -5.6459 -5.6459 2.6059 2.6059 2.7465 2.7465 2.8129 2.8129 2.9092 2.9092 3.3850 3.3850 3.4020 3.4020 4.8586 4.8586 6.2860 6.2860 6.6902 6.6902 6.8344 6.8344 7.2221 7.2221 7.5403 7.5403 8.9945 8.9945 9.0276 9.0276 9.7040 9.7040 10.0372 10.0372 k = 0.5058 0.0724 0.0233 ( 5046 PWs) bands (ev): -7.2875 -7.2875 -6.5251 -6.5251 -5.7623 -5.7623 -5.6474 -5.6474 2.6450 2.6450 2.7405 2.7405 2.7746 2.7746 2.9085 2.9085 3.3889 3.3889 3.3988 3.3988 4.8548 4.8548 6.2996 6.2996 6.7101 6.7101 6.8351 6.8351 7.2361 7.2361 7.5520 7.5520 8.9872 8.9872 9.0227 9.0227 9.7049 9.7049 10.0258 10.0258 k = 0.5000 0.0884 0.0521 ( 5036 PWs) bands (ev): -7.2884 -7.2884 -6.5259 -6.5259 -5.7625 -5.7625 -5.6479 -5.6479 2.6669 2.6669 2.7312 2.7312 2.7602 2.7602 2.9083 2.9083 3.3894 3.3894 3.3986 3.3986 4.8536 4.8536 6.3041 6.3041 6.7171 6.7171 6.8350 6.8350 7.2408 7.2408 7.5560 7.5560 8.9846 8.9846 9.0211 9.0211 9.7054 9.7054 10.0218 10.0218 k = 0.5000 0.0884 0.0521 ( 5036 PWs) bands (ev): -7.2884 -7.2884 -6.5259 -6.5259 -5.7625 -5.7625 -5.6479 -5.6479 2.6669 2.6669 2.7312 2.7312 2.7602 2.7602 2.9083 2.9083 3.3894 3.3894 3.3986 3.3986 4.8536 4.8536 6.3041 6.3041 6.7171 6.7171 6.8350 6.8350 7.2408 7.2408 7.5560 7.5560 8.9846 8.9846 9.0211 9.0211 9.7054 9.7054 10.0218 10.0218 k = 0.4688 0.0829 0.0488 ( 5030 PWs) bands (ev): -7.2886 -7.2886 -6.5252 -6.5252 -5.7638 -5.7638 -5.6472 -5.6472 2.6633 2.6633 2.7312 2.7312 2.7602 2.7602 2.9148 2.9148 3.3894 3.3894 3.3987 3.3987 4.8461 4.8461 6.3062 6.3062 6.7171 6.7171 6.8384 6.8384 7.2414 7.2414 7.5552 7.5552 8.9847 8.9847 9.0211 9.0211 9.7049 9.7049 10.0219 10.0219 k = 0.4375 0.0773 0.0456 ( 5027 PWs) bands (ev): -7.2892 -7.2892 -6.5232 -6.5232 -5.7674 -5.7674 -5.6452 -5.6452 2.6535 2.6535 2.7314 2.7314 2.7602 2.7602 2.9333 2.9333 3.3894 3.3894 3.3989 3.3989 4.8242 4.8242 6.3125 6.3125 6.7168 6.7168 6.8485 6.8485 7.2433 7.2433 7.5530 7.5530 8.9847 8.9847 9.0212 9.0212 9.7036 9.7036 10.0222 10.0222 k = 0.4062 0.0718 0.0423 ( 5021 PWs) bands (ev): -7.2901 -7.2901 -6.5200 -6.5200 -5.7730 -5.7730 -5.6421 -5.6421 2.6398 2.6398 2.7314 2.7314 2.7601 2.7601 2.9615 2.9615 3.3894 3.3894 3.3991 3.3991 4.7887 4.7887 6.3219 6.3219 6.7160 6.7160 6.8654 6.8654 7.2464 7.2464 7.5492 7.5492 8.9848 8.9848 9.0213 9.0213 9.7014 9.7014 10.0228 10.0228 k = 0.3750 0.0663 0.0391 ( 5015 PWs) bands (ev): -7.2914 -7.2914 -6.5155 -6.5155 -5.7803 -5.7803 -5.6384 -5.6384 2.6244 2.6244 2.7315 2.7315 2.7601 2.7601 2.9973 2.9973 3.3895 3.3895 3.3995 3.3995 4.7414 4.7414 6.3337 6.3337 6.7142 6.7142 6.8887 6.8887 7.2507 7.2507 7.5441 7.5441 8.9850 8.9850 9.0214 9.0214 9.6984 9.6984 10.0236 10.0236 k = 0.3438 0.0608 0.0358 ( 5015 PWs) bands (ev): -7.2929 -7.2929 -6.5101 -6.5101 -5.7887 -5.7887 -5.6342 -5.6342 2.6086 2.6086 2.7315 2.7315 2.7601 2.7601 3.0391 3.0391 3.3895 3.3895 3.4002 3.4002 4.6840 4.6840 6.3466 6.3466 6.7114 6.7114 6.9176 6.9176 7.2562 7.2562 7.5376 7.5376 8.9852 8.9852 9.0216 9.0216 9.6947 9.6947 10.0245 10.0245 k = 0.3125 0.0552 0.0326 ( 5015 PWs) bands (ev): -7.2947 -7.2947 -6.5038 -6.5038 -5.7980 -5.7980 -5.6300 -5.6300 2.5934 2.5934 2.7315 2.7315 2.7600 2.7600 3.0857 3.0857 3.3895 3.3895 3.4011 3.4011 4.6184 4.6184 6.3600 6.3600 6.7076 6.7076 6.9509 6.9509 7.2627 7.2627 7.5299 7.5299 8.9854 8.9854 9.0218 9.0218 9.6904 9.6904 10.0256 10.0256 k = 0.2812 0.0497 0.0293 ( 5021 PWs) bands (ev): -7.2965 -7.2965 -6.4969 -6.4969 -5.8077 -5.8077 -5.6258 -5.6258 2.5792 2.5792 2.7314 2.7314 2.7600 2.7600 3.1365 3.1365 3.3896 3.3896 3.4025 3.4025 4.5463 4.5463 6.3731 6.3731 6.7030 6.7030 6.9871 6.9871 7.2703 7.2703 7.5211 7.5211 8.9856 8.9856 9.0220 9.0220 9.6857 9.6857 10.0267 10.0267 k = 0.2500 0.0442 0.0260 ( 5006 PWs) bands (ev): -7.2985 -7.2985 -6.4897 -6.4897 -5.8176 -5.8176 -5.6218 -5.6218 2.5663 2.5663 2.7314 2.7314 2.7599 2.7599 3.1905 3.1905 3.3896 3.3896 3.4047 3.4047 4.4691 4.4691 6.3857 6.3857 6.6978 6.6978 7.0246 7.0246 7.2787 7.2787 7.5113 7.5113 8.9858 8.9858 9.0222 9.0222 9.6806 9.6806 10.0278 10.0278 k = 0.2188 0.0387 0.0228 ( 5013 PWs) bands (ev): -7.3004 -7.3004 -6.4823 -6.4823 -5.8272 -5.8272 -5.6182 -5.6182 2.5549 2.5549 2.7313 2.7313 2.7598 2.7598 3.2464 3.2464 3.3897 3.3897 3.4089 3.4089 4.3884 4.3884 6.3974 6.3974 6.6921 6.6921 7.0619 7.0619 7.2880 7.2880 7.5008 7.5008 8.9861 8.9861 9.0225 9.0225 9.6754 9.6754 10.0289 10.0289 k = 0.1875 0.0331 0.0195 ( 5013 PWs) bands (ev): -7.3022 -7.3022 -6.4751 -6.4751 -5.8364 -5.8364 -5.6149 -5.6149 2.5449 2.5449 2.7312 2.7312 2.7598 2.7598 3.3009 3.3009 3.3897 3.3897 3.4179 3.4179 4.3053 4.3053 6.4081 6.4081 6.6863 6.6863 7.0974 7.0974 7.2978 7.2978 7.4897 7.4897 8.9863 8.9863 9.0227 9.0227 9.6703 9.6703 10.0299 10.0299 k = 0.1562 0.0276 0.0163 ( 5013 PWs) bands (ev): -7.3039 -7.3039 -6.4684 -6.4684 -5.8447 -5.8447 -5.6121 -5.6121 2.5365 2.5365 2.7312 2.7312 2.7597 2.7597 3.3450 3.3450 3.3898 3.3898 3.4405 3.4405 4.2209 4.2209 6.4176 6.4176 6.6807 6.6807 7.1298 7.1298 7.3079 7.3079 7.4784 7.4784 8.9865 8.9865 9.0229 9.0229 9.6656 9.6656 10.0309 10.0309 k = 0.1250 0.0221 0.0130 ( 5016 PWs) bands (ev): -7.3053 -7.3053 -6.4624 -6.4624 -5.8520 -5.8520 -5.6098 -5.6098 2.5297 2.5297 2.7311 2.7311 2.7597 2.7597 3.3684 3.3684 3.3898 3.3898 3.4863 3.4863 4.1363 4.1363 6.4258 6.4258 6.6754 6.6754 7.1580 7.1580 7.3180 7.3180 7.4673 7.4673 8.9867 8.9867 9.0231 9.0231 9.6613 9.6613 10.0317 10.0317 k = 0.0938 0.0166 0.0098 ( 5010 PWs) bands (ev): -7.3065 -7.3065 -6.4574 -6.4574 -5.8580 -5.8580 -5.6080 -5.6080 2.5244 2.5244 2.7310 2.7310 2.7597 2.7597 3.3778 3.3778 3.3898 3.3898 3.5482 3.5482 4.0528 4.0528 6.4325 6.4325 6.6709 6.6709 7.1809 7.1809 7.3276 7.3276 7.4569 7.4569 8.9868 8.9868 9.0232 9.0232 9.6577 9.6577 10.0323 10.0323 k = 0.0625 0.0110 0.0065 ( 5016 PWs) bands (ev): -7.3074 -7.3074 -6.4536 -6.4536 -5.8625 -5.8625 -5.6067 -5.6067 2.5206 2.5206 2.7310 2.7310 2.7596 2.7596 3.3818 3.3818 3.3899 3.3899 3.6156 3.6156 3.9722 3.9722 6.4374 6.4374 6.6674 6.6674 7.1979 7.1979 7.3359 7.3359 7.4480 7.4480 8.9869 8.9869 9.0233 9.0233 9.6551 9.6551 10.0328 10.0328 k = 0.0312 0.0055 0.0033 ( 5013 PWs) bands (ev): -7.3079 -7.3079 -6.4513 -6.4513 -5.8652 -5.8652 -5.6059 -5.6059 2.5184 2.5184 2.7310 2.7310 2.7596 2.7596 3.3836 3.3836 3.3899 3.3899 3.6801 3.6801 3.9004 3.9004 6.4405 6.4405 6.6652 6.6652 7.2083 7.2083 7.3417 7.3417 7.4418 7.4418 8.9870 8.9870 9.0234 9.0234 9.6534 9.6534 10.0330 10.0330 k = 0.0000 0.0000 0.0000 ( 5007 PWs) bands (ev): -7.3081 -7.3081 -6.4505 -6.4505 -5.8661 -5.8661 -5.6056 -5.6056 2.5176 2.5176 2.7310 2.7310 2.7596 2.7596 3.3841 3.3841 3.3899 3.3899 3.7149 3.7149 3.8633 3.8633 6.4415 6.4415 6.6644 6.6644 7.2118 7.2118 7.3438 7.3438 7.4395 7.4395 8.9870 8.9870 9.0234 9.0234 9.6528 9.6528 10.0331 10.0331 k = 0.0000 0.0000 0.0000 ( 5007 PWs) bands (ev): -7.3081 -7.3081 -6.4505 -6.4505 -5.8661 -5.8661 -5.6056 -5.6056 2.5176 2.5176 2.7310 2.7310 2.7596 2.7596 3.3841 3.3841 3.3899 3.3899 3.7149 3.7149 3.8633 3.8633 6.4415 6.4415 6.6644 6.6644 7.2118 7.2118 7.3438 7.3438 7.4395 7.4395 8.9870 8.9870 9.0234 9.0234 9.6528 9.6528 10.0331 10.0331 k = 0.0059-0.0162-0.0292 ( 5007 PWs) bands (ev): -7.3072 -7.3072 -6.4497 -6.4497 -5.8656 -5.8656 -5.6053 -5.6053 2.5176 2.5176 2.7302 2.7302 2.7589 2.7589 3.3831 3.3831 3.3901 3.3901 3.7171 3.7171 3.8664 3.8664 6.4370 6.4370 6.6605 6.6605 7.2080 7.2080 7.3384 7.3384 7.4358 7.4358 8.9898 8.9898 9.0253 9.0253 9.6545 9.6545 10.0358 10.0358 k = 0.0118-0.0324-0.0585 ( 5005 PWs) bands (ev): -7.3045 -7.3045 -6.4475 -6.4475 -5.8638 -5.8638 -5.6045 -5.6045 2.5176 2.5176 2.7270 2.7270 2.7576 2.7576 3.3768 3.3768 3.3942 3.3942 3.7237 3.7237 3.8755 3.8755 6.4232 6.4232 6.6486 6.6486 7.1967 7.1967 7.3226 7.3226 7.4247 7.4247 8.9981 8.9981 9.0310 9.0310 9.6595 9.6595 10.0436 10.0436 k = 0.0177-0.0486-0.0877 ( 5003 PWs) bands (ev): -7.3001 -7.3001 -6.4437 -6.4437 -5.8610 -5.8610 -5.6031 -5.6031 2.5176 2.5176 2.7198 2.7198 2.7577 2.7577 3.3655 3.3655 3.4023 3.4023 3.7346 3.7346 3.8899 3.8899 6.4002 6.4002 6.6288 6.6288 7.1775 7.1775 7.2977 7.2977 7.4068 7.4068 9.0105 9.0105 9.0410 9.0410 9.6677 9.6677 10.0561 10.0561 k = 0.0236-0.0648-0.1170 ( 5007 PWs) bands (ev): -7.2939 -7.2939 -6.4385 -6.4385 -5.8570 -5.8570 -5.6011 -5.6011 2.5176 2.5176 2.7080 2.7080 2.7603 2.7603 3.3503 3.3503 3.4140 3.4140 3.7495 3.7495 3.9087 3.9087 6.3679 6.3679 6.6010 6.6010 7.1499 7.1499 7.2659 7.2659 7.3832 7.3832 9.0248 9.0248 9.0563 9.0563 9.6792 9.6792 10.0727 10.0727 k = 0.0295-0.0810-0.1462 ( 5009 PWs) bands (ev): -7.2860 -7.2860 -6.4319 -6.4319 -5.8519 -5.8519 -5.5986 -5.5986 2.5176 2.5176 2.6924 2.6924 2.7650 2.7650 3.3323 3.3323 3.4288 3.4288 3.7681 3.7681 3.9311 3.9311 6.3262 6.3262 6.5652 6.5652 7.1134 7.1134 7.2293 7.2293 7.3550 7.3550 9.0388 9.0388 9.0778 9.0778 9.6940 9.6940 10.0918 10.0918 k = 0.0355-0.0971-0.1755 ( 5011 PWs) bands (ev): -7.2764 -7.2764 -6.4238 -6.4238 -5.8457 -5.8457 -5.5954 -5.5954 2.5175 2.5175 2.6741 2.6741 2.7713 2.7713 3.3123 3.3123 3.4467 3.4467 3.7897 3.7897 3.9562 3.9562 6.2752 6.2752 6.5214 6.5214 7.0679 7.0679 7.1898 7.1898 7.3239 7.3239 9.0514 9.0514 9.1050 9.1050 9.7121 9.7121 10.1112 10.1112 k = 0.0414-0.1133-0.2047 ( 5011 PWs) bands (ev): -7.2651 -7.2651 -6.4144 -6.4144 -5.8383 -5.8383 -5.5918 -5.5918 2.5174 2.5174 2.6541 2.6541 2.7788 2.7788 3.2912 3.2912 3.4676 3.4676 3.8134 3.8134 3.9835 3.9835 6.2153 6.2153 6.4697 6.4697 7.0142 7.0142 7.1481 7.1481 7.2914 7.2914 9.0626 9.0626 9.1364 9.1364 9.7335 9.7335 10.1288 10.1288 k = 0.0473-0.1295-0.2339 ( 5010 PWs) bands (ev): -7.2521 -7.2521 -6.4037 -6.4037 -5.8299 -5.8299 -5.5875 -5.5875 2.5171 2.5171 2.6332 2.6332 2.7872 2.7872 3.2698 3.2698 3.4913 3.4913 3.8386 3.8386 4.0125 4.0125 6.1470 6.1470 6.4102 6.4102 6.9540 6.9540 7.1041 7.1041 7.2588 7.2588 9.0724 9.0724 9.1710 9.1710 9.7585 9.7585 10.1433 10.1433 k = 0.0532-0.1457-0.2632 ( 5012 PWs) bands (ev): -7.2376 -7.2376 -6.3917 -6.3917 -5.8204 -5.8204 -5.5826 -5.5826 2.5165 2.5165 2.6121 2.6121 2.7961 2.7961 3.2489 3.2489 3.5180 3.5180 3.8644 3.8644 4.0427 4.0427 6.0710 6.0710 6.3435 6.3435 6.8889 6.8889 7.0576 7.0576 7.2269 7.2269 9.0806 9.0806 9.2079 9.2079 9.7868 9.7868 10.1550 10.1550 k = 0.0591-0.1619-0.2924 ( 5012 PWs) bands (ev): -7.2215 -7.2215 -6.3786 -6.3786 -5.8098 -5.8098 -5.5772 -5.5772 2.5155 2.5155 2.5914 2.5914 2.8052 2.8052 3.2290 3.2290 3.5474 3.5474 3.8900 3.8900 4.0738 4.0738 5.9881 5.9881 6.2702 6.2702 6.8202 6.8202 7.0087 7.0087 7.1962 7.1962 9.0871 9.0871 9.2465 9.2465 9.8185 9.8185 10.1644 10.1644 k = 0.0650-0.1781-0.3217 ( 5016 PWs) bands (ev): -7.2040 -7.2040 -6.3644 -6.3644 -5.7981 -5.7981 -5.5711 -5.5711 2.5135 2.5135 2.5721 2.5721 2.8140 2.8140 3.2111 3.2111 3.5794 3.5794 3.9146 3.9146 4.1057 4.1057 5.8994 5.8994 6.1912 6.1912 6.7490 6.7490 6.9574 6.9574 7.1665 7.1665 9.0919 9.0919 9.2862 9.2862 9.8533 9.8533 10.1723 10.1723 k = 0.0709-0.1943-0.3509 ( 5018 PWs) bands (ev): -7.1850 -7.1850 -6.3492 -6.3492 -5.7855 -5.7855 -5.5644 -5.5644 2.5098 2.5098 2.5554 2.5554 2.8220 2.8220 3.1957 3.1957 3.6141 3.6141 3.9374 3.9374 4.1379 4.1379 5.8058 5.8058 6.1078 6.1078 6.6760 6.6760 6.9043 6.9043 7.1377 7.1377 9.0951 9.0951 9.3266 9.3266 9.8908 9.8908 10.1793 10.1793 k = 0.0768-0.2105-0.3802 ( 5020 PWs) bands (ev): -7.1646 -7.1646 -6.3331 -6.3331 -5.7718 -5.7718 -5.5571 -5.5571 2.5030 2.5030 2.5428 2.5428 2.8290 2.8290 3.1835 3.1835 3.6513 3.6513 3.9577 3.9577 4.1704 4.1704 5.7083 5.7083 6.0214 6.0214 6.6016 6.6016 6.8497 6.8497 7.1093 7.1093 9.0971 9.0971 9.3674 9.3674 9.9305 9.9305 10.1855 10.1855 k = 0.0827-0.2267-0.4094 ( 5018 PWs) bands (ev): -7.1429 -7.1429 -6.3162 -6.3162 -5.7571 -5.7571 -5.5491 -5.5491 2.4926 2.4926 2.5351 2.5351 2.8344 2.8344 3.1751 3.1751 3.6908 3.6908 3.9748 3.9748 4.2029 4.2029 5.6080 5.6080 5.9335 5.9335 6.5261 6.5261 6.7939 6.7939 7.0810 7.0810 9.0981 9.0981 9.4083 9.4083 9.9721 9.9721 10.1914 10.1914 k = 0.0886-0.2429-0.4387 ( 5012 PWs) bands (ev): -7.1200 -7.1200 -6.2986 -6.2986 -5.7415 -5.7415 -5.5404 -5.5404 2.4803 2.4803 2.5308 2.5308 2.8379 2.8379 3.1708 3.1708 3.7324 3.7324 3.9878 3.9878 4.2353 4.2353 5.5056 5.5056 5.8459 5.8459 6.4498 6.4498 6.7373 6.7373 7.0524 7.0524 9.0983 9.0983 9.4489 9.4489 10.0149 10.0149 10.1971 10.1971 k = 0.0946-0.2591-0.4679 ( 5016 PWs) bands (ev): -7.0959 -7.0959 -6.2806 -6.2806 -5.7249 -5.7249 -5.5309 -5.5309 2.4680 2.4680 2.5281 2.5281 2.8397 2.8397 3.1708 3.1708 3.7758 3.7758 3.9960 3.9960 4.2672 4.2672 5.4019 5.4019 5.7603 5.7603 6.3727 6.3727 6.6799 6.6799 7.0230 7.0230 9.0983 9.0983 9.4891 9.4891 10.0584 10.0584 10.2029 10.2029 k = 0.1005-0.2752-0.4971 ( 5014 PWs) bands (ev): -7.0708 -7.0708 -6.2621 -6.2621 -5.7074 -5.7074 -5.5207 -5.5207 2.4568 2.4568 2.5261 2.5261 2.8399 2.8399 3.1748 3.1748 3.8202 3.8202 3.9991 3.9991 4.2987 4.2987 5.2975 5.2975 5.6784 5.6784 6.2950 6.2950 6.6220 6.6220 6.9927 6.9927 9.0981 9.0981 9.5286 9.5286 10.1019 10.1019 10.2090 10.2090 k = 0.1064-0.2914-0.5264 ( 5034 PWs) bands (ev): -7.0447 -7.0447 -6.2434 -6.2434 -5.6890 -5.6890 -5.5097 -5.5097 2.4472 2.4472 2.5243 2.5243 2.8389 2.8389 3.1825 3.1825 3.8642 3.8642 3.9976 3.9976 4.3295 4.3295 5.1931 5.1931 5.6020 5.6020 6.2170 6.2170 6.5636 6.5636 6.9611 6.9611 9.0982 9.0982 9.5672 9.5672 10.1450 10.1450 10.2158 10.2158 k = 0.1123-0.3076-0.5556 ( 5032 PWs) bands (ev): -7.0176 -7.0176 -6.2246 -6.2246 -5.6697 -5.6697 -5.4978 -5.4978 2.4395 2.4395 2.5224 2.5224 2.8374 2.8374 3.1930 3.1930 3.9023 3.9023 3.9961 3.9961 4.3595 4.3595 5.0893 5.0893 5.5325 5.5325 6.1387 6.1387 6.5049 6.5049 6.9280 6.9280 9.0987 9.0987 9.6046 9.6046 10.1866 10.1866 10.2239 10.2239 k = 0.1182-0.3238-0.5849 ( 5034 PWs) bands (ev): -6.9898 -6.9898 -6.2059 -6.2059 -5.6496 -5.6496 -5.4850 -5.4850 2.4338 2.4338 2.5202 2.5202 2.8360 2.8360 3.2059 3.2059 3.9178 3.9178 4.0102 4.0102 4.3884 4.3884 4.9868 4.9868 5.4711 5.4711 6.0603 6.0603 6.4460 6.4460 6.8932 6.8932 9.1000 9.1000 9.6407 9.6407 10.2219 10.2219 10.2378 10.2378 k = 0.1241-0.3400-0.6141 ( 5032 PWs) bands (ev): -6.9613 -6.9613 -6.1874 -6.1874 -5.6287 -5.6287 -5.4713 -5.4713 2.4301 2.4301 2.5178 2.5178 2.8351 2.8351 3.2202 3.2202 3.9028 3.9028 4.0477 4.0477 4.4158 4.4158 4.8866 4.8866 5.4185 5.4185 5.9821 5.9821 6.3869 6.3869 6.8568 6.8568 9.1021 9.1021 9.6751 9.6751 10.2375 10.2375 10.2705 10.2705 k = 0.1300-0.3562-0.6434 ( 5042 PWs) bands (ev): -6.9322 -6.9322 -6.1693 -6.1693 -5.6071 -5.6071 -5.4566 -5.4566 2.4285 2.4285 2.5151 2.5151 2.8353 2.8353 3.2354 3.2354 3.8708 3.8708 4.0944 4.0944 4.4408 4.4408 4.7908 4.7908 5.3747 5.3747 5.9043 5.9043 6.3278 6.3278 6.8184 6.8184 9.1054 9.1054 9.7078 9.7078 10.2491 10.2491 10.3061 10.3061 k = 0.1359-0.3724-0.6726 ( 5042 PWs) bands (ev): -6.9026 -6.9026 -6.1517 -6.1517 -5.5847 -5.5847 -5.4409 -5.4409 2.4290 2.4290 2.5122 2.5122 2.8369 2.8369 3.2506 3.2506 3.8291 3.8291 4.1426 4.1426 4.4608 4.4608 4.7033 4.7033 5.3394 5.3394 5.8272 5.8272 6.2688 6.2688 6.7782 6.7782 9.1098 9.1098 9.7384 9.7384 10.2617 10.2617 10.3390 10.3390 k = 0.1418-0.3886-0.7018 ( 5038 PWs) bands (ev): -6.8726 -6.8726 -6.1349 -6.1349 -5.5616 -5.5616 -5.4241 -5.4241 2.4313 2.4313 2.5090 2.5090 2.8400 2.8400 3.2653 3.2653 3.7810 3.7810 4.1872 4.1872 4.4691 4.4691 4.6342 4.6342 5.3115 5.3115 5.7512 5.7512 6.2100 6.2100 6.7362 6.7362 9.1155 9.1155 9.7667 9.7667 10.2758 10.2758 10.3680 10.3680 k = 0.1477-0.4048-0.7311 ( 5044 PWs) bands (ev): -6.8423 -6.8423 -6.1188 -6.1188 -5.5379 -5.5379 -5.4063 -5.4063 2.4352 2.4352 2.5057 2.5057 2.8449 2.8449 3.2787 3.2787 3.7284 3.7284 4.2198 4.2198 4.4560 4.4560 4.6014 4.6014 5.2897 5.2897 5.6770 5.6770 6.1515 6.1515 6.6924 6.6924 9.1225 9.1225 9.7925 9.7925 10.2915 10.2915 10.3917 10.3917 k = 0.1536-0.4210-0.7603 ( 5042 PWs) bands (ev): -6.8117 -6.8117 -6.1037 -6.1037 -5.5137 -5.5137 -5.3876 -5.3876 2.4406 2.4406 2.5024 2.5024 2.8515 2.8515 3.2900 3.2900 3.6734 3.6734 4.2224 4.2224 4.4412 4.4412 4.6029 4.6029 5.2722 5.2722 5.6054 5.6054 6.0935 6.0935 6.6470 6.6470 9.1307 9.1307 9.8156 9.8156 10.3089 10.3089 10.4083 10.4083 k = 0.1596-0.4372-0.7896 ( 5044 PWs) bands (ev): -6.7811 -6.7811 -6.0897 -6.0897 -5.4888 -5.4888 -5.3678 -5.3678 2.4470 2.4470 2.4992 2.4992 2.8597 2.8597 3.2986 3.2986 3.6180 3.6180 4.1843 4.1843 4.4556 4.4556 4.6184 4.6184 5.2565 5.2565 5.5382 5.5382 6.0361 6.0361 6.6001 6.6001 9.1400 9.1400 9.8357 9.8357 10.3280 10.3280 10.4149 10.4149 k = 0.1655-0.4533-0.8188 ( 5042 PWs) bands (ev): -6.7505 -6.7505 -6.0768 -6.0768 -5.4635 -5.4635 -5.3471 -5.3471 2.4540 2.4540 2.4961 2.4961 2.8694 2.8694 3.3035 3.3035 3.5642 3.5642 4.1229 4.1229 4.4913 4.4913 4.6384 4.6384 5.2391 5.2391 5.4783 5.4783 5.9794 5.9794 6.5519 6.5519 9.1501 9.1501 9.8526 9.8526 10.3484 10.3484 10.4067 10.4067 k = 0.1714-0.4695-0.8481 ( 5046 PWs) bands (ev): -6.7200 -6.7200 -6.0651 -6.0651 -5.4378 -5.4378 -5.3255 -5.3255 2.4608 2.4608 2.4934 2.4934 2.8805 2.8805 3.3040 3.3040 3.5139 3.5139 4.0550 4.0550 4.5344 4.5344 4.6595 4.6595 5.2152 5.2152 5.4302 5.4302 5.9238 5.9238 6.5029 6.5029 9.1603 9.1603 9.8659 9.8659 10.3666 10.3666 10.3800 10.3800 k = 0.1773-0.4857-0.8773 ( 5040 PWs) bands (ev): -6.6897 -6.6897 -6.0546 -6.0546 -5.4118 -5.4118 -5.3031 -5.3031 2.4664 2.4664 2.4913 2.4913 2.8928 2.8928 3.2992 3.2992 3.4689 3.4689 3.9882 3.9882 4.5780 4.5780 4.6806 4.6806 5.1804 5.1804 5.3981 5.3981 5.8694 5.8694 6.4532 6.4532 9.1700 9.1700 9.8753 9.8753 10.3173 10.3173 10.3944 10.3944 k = 0.1832-0.5019-0.9066 ( 5038 PWs) bands (ev): -6.6597 -6.6597 -6.0454 -6.0454 -5.3855 -5.3855 -5.2802 -5.2802 2.4694 2.4694 2.4907 2.4907 2.9060 2.9060 3.2887 3.2887 3.4307 3.4307 3.9259 3.9259 4.6180 4.6180 4.7012 4.7012 5.1352 5.1352 5.3819 5.3819 5.8165 5.8165 6.4034 6.4034 9.1777 9.1777 9.8805 9.8805 10.2360 10.2360 10.4177 10.4177 k = 0.1891-0.5181-0.9358 ( 5042 PWs) bands (ev): -6.6301 -6.6301 -6.0375 -6.0375 -5.3590 -5.3590 -5.2567 -5.2567 2.4682 2.4682 2.4920 2.4920 2.9201 2.9201 3.2728 3.2728 3.4001 3.4001 3.8699 3.8699 4.6509 4.6509 4.7215 4.7215 5.0849 5.0849 5.3776 5.3776 5.7655 5.7655 6.3540 6.3540 9.1814 9.1814 9.8810 9.8810 10.1417 10.1417 10.4413 10.4413 k = 0.1950-0.5343-0.9650 ( 5044 PWs) bands (ev): -6.6009 -6.6009 -6.0308 -6.0308 -5.3324 -5.3324 -5.2328 -5.2328 2.4629 2.4629 2.4947 2.4947 2.9348 2.9348 3.2527 3.2527 3.3772 3.3772 3.8209 3.8209 4.6720 4.6720 4.7419 4.7419 5.0357 5.0357 5.3807 5.3807 5.7167 5.7167 6.3055 6.3055 9.1783 9.1783 9.8765 9.8765 10.0465 10.0465 10.4648 10.4648 k = 0.2009-0.5505-0.9943 ( 5036 PWs) bands (ev): -6.5722 -6.5722 -6.0254 -6.0254 -5.3058 -5.3058 -5.2087 -5.2087 2.4538 2.4538 2.4976 2.4976 2.9502 2.9502 3.2292 3.2292 3.3624 3.3624 3.7790 3.7790 4.6773 4.6773 4.7617 4.7617 4.9933 4.9933 5.3880 5.3880 5.6710 5.6710 6.2587 6.2587 9.1644 9.1644 9.8665 9.8665 9.9600 9.9600 10.4875 10.4875 k = 0.2068-0.5667-1.0235 ( 5040 PWs) bands (ev): -6.5441 -6.5441 -6.0211 -6.0211 -5.2793 -5.2793 -5.1847 -5.1847 2.4412 2.4412 2.5006 2.5006 2.9660 2.9660 3.2032 3.2032 3.3567 3.3567 3.7435 3.7435 4.6641 4.6641 4.7793 4.7793 4.9624 4.9624 5.3967 5.3967 5.6295 5.6295 6.2145 6.2145 9.1356 9.1356 9.8507 9.8507 9.8897 9.8897 10.5088 10.5088 k = 0.2127-0.5829-1.0528 ( 5026 PWs) bands (ev): -6.5166 -6.5166 -6.0180 -6.0180 -5.2530 -5.2530 -5.1607 -5.1607 2.4251 2.4251 2.5038 2.5038 2.9810 2.9810 3.1763 3.1763 3.3601 3.3601 3.7138 3.7138 4.6327 4.6327 4.7936 4.7936 4.9435 4.9435 5.4033 5.4033 5.5941 5.5941 6.1739 6.1739 9.0890 9.0890 9.8286 9.8286 9.8409 9.8409 10.5284 10.5284 k = 0.2187-0.5991-1.0820 ( 5028 PWs) bands (ev): -6.4898 -6.4898 -6.0161 -6.0161 -5.2270 -5.2270 -5.1371 -5.1371 2.4063 2.4063 2.5073 2.5073 2.9930 2.9930 3.1520 3.1520 3.3722 3.3722 3.6887 3.6887 4.5873 4.5873 4.8044 4.8044 4.9327 4.9327 5.4032 5.4032 5.5679 5.5679 6.1380 6.1380 9.0250 9.0250 9.8002 9.8002 9.8144 9.8144 10.5457 10.5457 k = 0.2246-0.6153-1.1113 ( 5034 PWs) bands (ev): -6.4638 -6.4638 -6.0152 -6.0152 -5.2014 -5.2014 -5.1140 -5.1140 2.3855 2.3855 2.5112 2.5112 2.9973 2.9973 3.1358 3.1358 3.3919 3.3919 3.6677 3.6677 4.5328 4.5328 4.8118 4.8118 4.9248 4.9248 5.3925 5.3925 5.5531 5.5531 6.1082 6.1082 8.9470 8.9470 9.7675 9.7675 9.8060 9.8060 10.5604 10.5604 k = 0.2305-0.6314-1.1405 ( 5034 PWs) bands (ev): -6.4386 -6.4386 -6.0153 -6.0153 -5.1763 -5.1763 -5.0916 -5.0916 2.3640 2.3640 2.5157 2.5157 2.9897 2.9897 3.1327 3.1327 3.4178 3.4178 3.6507 3.6507 4.4732 4.4732 4.8155 4.8155 4.9165 4.9165 5.3712 5.3712 5.5477 5.5477 6.0859 6.0859 8.8601 8.8601 9.7296 9.7296 9.8124 9.8124 10.5723 10.5723 k = 0.2364-0.6476-1.1697 ( 5036 PWs) bands (ev): -6.4141 -6.4141 -6.0163 -6.0163 -5.1519 -5.1519 -5.0700 -5.0700 2.3426 2.3426 2.5206 2.5206 2.9718 2.9718 3.1406 3.1406 3.4486 3.4486 3.6383 3.6383 4.4110 4.4110 4.8152 4.8152 4.9061 4.9061 5.3430 5.3430 5.5461 5.5461 6.0719 6.0719 8.7688 8.7688 9.6874 9.6874 9.8291 9.8291 10.5815 10.5815 k = 0.2423-0.6638-1.1990 ( 5040 PWs) bands (ev): -6.3906 -6.3906 -6.0183 -6.0183 -5.1282 -5.1282 -5.0493 -5.0493 2.3225 2.3225 2.5260 2.5260 2.9493 2.9493 3.1532 3.1532 3.4830 3.4830 3.6317 3.6317 4.3477 4.3477 4.8100 4.8100 4.8935 4.8935 5.3115 5.3115 5.5435 5.5435 6.0669 6.0669 8.6770 8.6770 9.6418 9.6418 9.8524 9.8524 10.5884 10.5884 k = 0.2482-0.6800-1.2282 ( 5046 PWs) bands (ev): -6.3678 -6.3678 -6.0211 -6.0211 -5.1054 -5.1054 -5.0298 -5.0298 2.3043 2.3043 2.5317 2.5317 2.9262 2.9262 3.1649 3.1649 3.5192 3.5192 3.6332 3.6332 4.2841 4.2841 4.7989 4.7989 4.8793 4.8793 5.2785 5.2785 5.5374 5.5374 6.0704 6.0704 8.5871 8.5871 9.5939 9.5939 9.8794 9.8794 10.5938 10.5939 k = 0.2541-0.6962-1.2575 ( 5056 PWs) bands (ev): -6.3460 -6.3460 -6.0247 -6.0247 -5.0836 -5.0836 -5.0116 -5.0116 2.2888 2.2888 2.5376 2.5376 2.9049 2.9049 3.1721 3.1721 3.5551 3.5551 3.6457 3.6457 4.2212 4.2212 4.7812 4.7812 4.8646 4.8646 5.2451 5.2451 5.5272 5.5272 6.0813 6.0813 8.5012 8.5012 9.5448 9.5448 9.9080 9.9080 10.5984 10.5984 k = 0.2600-0.7124-1.2867 ( 5056 PWs) bands (ev): -6.3251 -6.3251 -6.0290 -6.0290 -5.0628 -5.0628 -4.9947 -4.9947 2.2765 2.2765 2.5438 2.5438 2.8865 2.8865 3.1725 3.1725 3.5888 3.5888 3.6713 3.6713 4.1596 4.1596 4.7567 4.7567 4.8496 4.8496 5.2116 5.2116 5.5134 5.5134 6.0976 6.0976 8.4206 8.4206 9.4953 9.4953 9.9365 9.9365 10.6018 10.6018 k = 0.2659-0.7286-1.3160 ( 5062 PWs) bands (ev): -6.3050 -6.3050 -6.0340 -6.0340 -5.0431 -5.0431 -4.9792 -4.9792 2.2677 2.2677 2.5500 2.5500 2.8714 2.8714 3.1656 3.1656 3.6214 3.6214 3.7079 3.7079 4.1003 4.1003 4.7260 4.7260 4.8340 4.8340 5.1785 5.1785 5.4968 5.4968 6.1177 6.1177 8.3462 8.3462 9.4466 9.4466 9.9636 9.9636 10.6030 10.6030 k = 0.2718-0.7448-1.3452 ( 5058 PWs) bands (ev): -6.2859 -6.2859 -6.0396 -6.0396 -5.0247 -5.0247 -4.9653 -4.9653 2.2627 2.2627 2.5563 2.5563 2.8599 2.8599 3.1518 3.1518 3.6553 3.6553 3.7504 3.7504 4.0451 4.0451 4.6905 4.6905 4.8169 4.8169 5.1464 5.1464 5.4782 5.4782 6.1398 6.1398 8.2787 8.2787 9.3993 9.3993 9.9884 9.9884 10.6015 10.6015 k = 0.2777-0.7610-1.3745 ( 5064 PWs) bands (ev): -6.2677 -6.2677 -6.0459 -6.0459 -5.0076 -5.0076 -4.9530 -4.9530 2.2616 2.2616 2.5623 2.5623 2.8519 2.8519 3.1327 3.1327 3.6914 3.6914 3.7920 3.7920 3.9983 3.9983 4.6511 4.6511 4.7973 4.7973 5.1158 5.1158 5.4583 5.4583 6.1625 6.1625 8.2185 8.2185 9.3544 9.3544 10.0107 10.0107 10.5978 10.5978 k = 0.2837-0.7772-1.4037 ( 5062 PWs) bands (ev): -6.2504 -6.2504 -6.0526 -6.0526 -4.9919 -4.9919 -4.9423 -4.9423 2.2645 2.2645 2.5681 2.5681 2.8469 2.8469 3.1101 3.1101 3.7279 3.7279 3.8204 3.8204 3.9725 3.9725 4.6088 4.6088 4.7745 4.7745 5.0878 5.0878 5.4378 5.4378 6.1847 6.1847 8.1657 8.1657 9.3123 9.3123 10.0304 10.0304 10.5924 10.5924 k = 0.2896-0.7934-1.4329 ( 5060 PWs) bands (ev): -6.2341 -6.2341 -6.0598 -6.0598 -4.9776 -4.9776 -4.9333 -4.9333 2.2713 2.2713 2.5733 2.5733 2.8442 2.8442 3.0862 3.0862 3.7567 3.7567 3.8238 3.8238 3.9857 3.9857 4.5644 4.5644 4.7475 4.7475 5.0635 5.0635 5.4169 5.4169 6.2056 6.2056 8.1204 8.1204 9.2737 9.2737 10.0480 10.0480 10.5856 10.5856 k = 0.2955-0.8095-1.4622 ( 5062 PWs) bands (ev): -6.2187 -6.2187 -6.0674 -6.0674 -4.9648 -4.9648 -4.9259 -4.9259 2.2815 2.2815 2.5779 2.5779 2.8427 2.8427 3.0632 3.0632 3.7507 3.7507 3.8378 3.8378 4.0286 4.0286 4.5187 4.5187 4.7157 4.7157 5.0438 5.0438 5.3961 5.3961 6.2245 6.2245 8.0824 8.0824 9.2390 9.2390 10.0638 10.0638 10.5777 10.5777 k = 0.3014-0.8257-1.4914 ( 5072 PWs) bands (ev): -6.2043 -6.2043 -6.0753 -6.0753 -4.9534 -4.9534 -4.9202 -4.9202 2.2948 2.2948 2.5814 2.5814 2.8410 2.8410 3.0433 3.0433 3.7167 3.7167 3.8722 3.8722 4.0832 4.0832 4.4723 4.4723 4.6791 4.6791 5.0295 5.0295 5.3758 5.3758 6.2410 6.2410 8.0516 8.0516 9.2086 9.2086 10.0786 10.0786 10.5690 10.5690 k = 0.3073-0.8419-1.5207 ( 5068 PWs) bands (ev): -6.1910 -6.1910 -6.0833 -6.0833 -4.9436 -4.9436 -4.9161 -4.9161 2.3102 2.3102 2.5839 2.5839 2.8379 2.8379 3.0287 3.0287 3.6779 3.6779 3.9101 3.9101 4.1422 4.1422 4.4261 4.4261 4.6380 4.6380 5.0211 5.0211 5.3561 5.3561 6.2548 6.2548 8.0276 8.0276 9.1827 9.1827 10.0930 10.0930 10.5596 10.5596 k = 0.3132-0.8581-1.5499 ( 5080 PWs) bands (ev): -6.1790 -6.1790 -6.0912 -6.0912 -4.9352 -4.9352 -4.9135 -4.9135 2.3264 2.3264 2.5852 2.5852 2.8328 2.8328 3.0205 3.0205 3.6411 3.6411 3.9465 3.9465 4.2028 4.2028 4.3809 4.3809 4.5935 4.5935 5.0183 5.0183 5.3377 5.3377 6.2657 6.2657 8.0102 8.0102 9.1615 9.1615 10.1076 10.1076 10.5498 10.5498 k = 0.3191-0.8743-1.5792 ( 5088 PWs) bands (ev): -6.1685 -6.1685 -6.0987 -6.0987 -4.9283 -4.9283 -4.9125 -4.9125 2.3411 2.3411 2.5863 2.5863 2.8268 2.8268 3.0181 3.0181 3.6093 3.6093 3.9791 3.9791 4.2625 4.2625 4.3385 4.3385 4.5472 4.5472 5.0209 5.0209 5.3210 5.3210 6.2736 6.2736 7.9989 7.9989 9.1453 9.1453 10.1226 10.1226 10.5396 10.5396 k = 0.3250-0.8905-1.6084 ( 5082 PWs) bands (ev): -6.1604 -6.1604 -6.1050 -6.1050 -4.9230 -4.9230 -4.9128 -4.9128 2.3512 2.3512 2.5892 2.5892 2.8214 2.8214 3.0192 3.0192 3.5847 3.5847 4.0055 4.0055 4.2893 4.2893 4.3301 4.3301 4.5015 4.5015 5.0285 5.0285 5.3069 5.3069 6.2786 6.2786 7.9934 7.9934 9.1341 9.1341 10.1386 10.1386 10.5294 10.5294 k = 0.3309-0.9067-1.6376 ( 5076 PWs) bands (ev): -6.1559 -6.1559 -6.1086 -6.1086 -4.9193 -4.9193 -4.9141 -4.9141 2.3531 2.3531 2.5967 2.5967 2.8184 2.8184 3.0212 3.0212 3.5690 3.5690 4.0230 4.0230 4.2565 4.2565 4.3774 4.3774 4.4644 4.4644 5.0402 5.0402 5.2961 5.2961 6.2805 6.2805 7.9934 7.9934 9.1279 9.1279 10.1556 10.1556 10.5191 10.5191 k = 0.3368-0.9229-1.6669 ( 5072 PWs) bands (ev): -6.1564 -6.1564 -6.1082 -6.1082 -4.9191 -4.9191 -4.9145 -4.9145 2.3442 2.3442 2.6111 2.6111 2.8186 2.8186 3.0219 3.0219 3.5638 3.5638 4.0283 4.0283 4.2258 4.2258 4.3859 4.3859 4.4715 4.4715 5.0554 5.0554 5.2900 5.2900 6.2796 6.2796 7.9987 7.9987 9.1269 9.1269 10.1737 10.1737 10.5089 10.5089 k = 0.6632-0.8345-1.6148 ( 5072 PWs) bands (ev): -6.1564 -6.1564 -6.1082 -6.1082 -4.9191 -4.9191 -4.9145 -4.9145 2.3442 2.3442 2.6111 2.6111 2.8186 2.8186 3.0219 3.0219 3.5638 3.5638 4.0283 4.0283 4.2258 4.2258 4.3859 4.3859 4.4715 4.4715 5.0554 5.0554 5.2900 5.2900 6.2796 6.2796 7.9987 7.9987 9.1269 9.1269 10.1737 10.1737 10.5089 10.5089 k = 0.6573-0.8015-1.6148 ( 5074 PWs) bands (ev): -6.1612 -6.1612 -6.1043 -6.1043 -4.9226 -4.9226 -4.9136 -4.9136 2.3249 2.3249 2.6314 2.6314 2.8223 2.8223 3.0201 3.0201 3.5698 3.5698 4.0200 4.0200 4.1991 4.1991 4.3616 4.3616 4.5175 4.5175 5.0727 5.0727 5.2898 5.2898 6.2759 6.2759 8.0086 8.0086 9.1308 9.1308 10.1926 10.1926 10.4990 10.4990 k = 0.6515-0.7686-1.6148 ( 5078 PWs) bands (ev): -6.1687 -6.1687 -6.0987 -6.0987 -4.9276 -4.9276 -4.9134 -4.9134 2.2971 2.2971 2.6553 2.6553 2.8292 2.8292 3.0163 3.0163 3.5865 3.5865 3.9997 3.9997 4.1710 4.1710 4.3428 4.3428 4.5671 4.5671 5.0916 5.0916 5.2968 5.2968 6.2696 6.2696 8.0232 8.0232 9.1395 9.1395 10.2123 10.2123 10.4894 10.4894 k = 0.6457-0.7356-1.6148 ( 5064 PWs) bands (ev): -6.1775 -6.1775 -6.0923 -6.0923 -4.9336 -4.9336 -4.9141 -4.9141 2.2633 2.2633 2.6789 2.6789 2.8390 2.8390 3.0125 3.0125 3.6127 3.6127 3.9716 3.9716 4.1380 4.1380 4.3362 4.3362 4.6138 4.6138 5.1117 5.1117 5.3116 5.3116 6.2608 6.2608 8.0421 8.0421 9.1530 9.1530 10.2326 10.2326 10.4800 10.4800 k = 0.6398-0.7026-1.6148 ( 5060 PWs) bands (ev): -6.1872 -6.1872 -6.0858 -6.0858 -4.9405 -4.9405 -4.9158 -4.9158 2.2255 2.2255 2.6983 2.6983 2.8503 2.8503 3.0126 3.0126 3.6462 3.6462 3.9393 3.9393 4.1009 4.1009 4.3396 4.3396 4.6559 4.6559 5.1335 5.1335 5.3344 5.3344 6.2497 6.2497 8.0652 8.0652 9.1712 9.1712 10.2532 10.2532 10.4711 10.4711 k = 0.6340-0.6697-1.6148 ( 5058 PWs) bands (ev): -6.1972 -6.1972 -6.0796 -6.0796 -4.9480 -4.9480 -4.9184 -4.9184 2.1850 2.1850 2.7108 2.7108 2.8606 2.8606 3.0213 3.0213 3.6845 3.6845 3.9053 3.9053 4.0630 4.0630 4.3495 4.3495 4.6927 4.6927 5.1577 5.1577 5.3642 5.3642 6.2363 6.2363 8.0925 8.0925 9.1939 9.1939 10.2735 10.2735 10.4626 10.4626 k = 0.6282-0.6367-1.6148 ( 5056 PWs) bands (ev): -6.2075 -6.2075 -6.0736 -6.0736 -4.9562 -4.9562 -4.9217 -4.9217 2.1431 2.1431 2.7150 2.7150 2.8675 2.8675 3.0419 3.0419 3.7238 3.7238 3.8713 3.8713 4.0279 4.0279 4.3638 4.3638 4.7241 4.7241 5.1853 5.1853 5.3997 5.3997 6.2210 6.2210 8.1237 8.1237 9.2210 9.2210 10.2931 10.2931 10.4548 10.4548 k = 0.6224-0.6038-1.6148 ( 5056 PWs) bands (ev): -6.2179 -6.2179 -6.0681 -6.0681 -4.9648 -4.9648 -4.9258 -4.9258 2.1004 2.1004 2.7111 2.7111 2.8710 2.8710 3.0736 3.0736 3.7582 3.7582 3.8394 3.8394 3.9995 3.9995 4.3817 4.3817 4.7510 4.7510 5.2166 5.2166 5.4394 5.4394 6.2037 6.2037 8.1589 8.1589 9.2522 9.2522 10.3112 10.3112 10.4476 10.4476 k = 0.6165-0.5708-1.6148 ( 5062 PWs) bands (ev): -6.2283 -6.2283 -6.0629 -6.0629 -4.9737 -4.9737 -4.9304 -4.9304 2.0576 2.0576 2.7004 2.7004 2.8731 2.8731 3.1128 3.1128 3.7740 3.7740 3.8174 3.8174 3.9833 3.9833 4.4033 4.4033 4.7749 4.7749 5.2513 5.2513 5.4820 5.4820 6.1847 6.1847 8.1977 8.1977 9.2873 9.2873 10.3270 10.3270 10.4412 10.4412 k = 0.6107-0.5378-1.6148 ( 5064 PWs) bands (ev): -6.2386 -6.2386 -6.0582 -6.0582 -4.9830 -4.9830 -4.9355 -4.9355 2.0153 2.0153 2.6844 2.6844 2.8748 2.8748 3.1558 3.1558 3.7566 3.7566 3.8133 3.8133 3.9846 3.9846 4.4291 4.4291 4.7976 4.7976 5.2886 5.2886 5.5265 5.5265 6.1642 6.1642 8.2402 8.2402 9.3260 9.3260 10.3396 10.3396 10.4358 10.4358 k = 0.6049-0.5049-1.6148 ( 5056 PWs) bands (ev): -6.2488 -6.2488 -6.0539 -6.0539 -4.9923 -4.9923 -4.9410 -4.9410 1.9736 1.9736 2.6651 2.6651 2.8766 2.8766 3.1997 3.1997 3.7283 3.7283 3.8061 3.8061 4.0012 4.0012 4.4597 4.4597 4.8212 4.8212 5.3275 5.3275 5.5719 5.5719 6.1422 6.1422 8.2861 8.2861 9.3681 9.3681 10.3480 10.3480 10.4315 10.4315 k = 0.5991-0.4719-1.6148 ( 5052 PWs) bands (ev): -6.2588 -6.2588 -6.0500 -6.0500 -5.0018 -5.0018 -4.9468 -4.9468 1.9331 1.9331 2.6436 2.6436 2.8783 2.8783 3.2422 3.2422 3.6995 3.6995 3.7937 3.7937 4.0240 4.0240 4.4956 4.4956 4.8475 4.8475 5.3671 5.3671 5.6173 5.6173 6.1189 6.1189 8.3354 8.3354 9.4132 9.4132 10.3514 10.3514 10.4283 10.4283 k = 0.5932-0.4390-1.6148 ( 5058 PWs) bands (ev): -6.2686 -6.2686 -6.0465 -6.0465 -5.0111 -5.0111 -4.9528 -4.9528 1.8938 1.8938 2.6212 2.6212 2.8796 2.8796 3.2815 3.2815 3.6722 3.6722 3.7810 3.7810 4.0463 4.0463 4.5365 4.5365 4.8784 4.8784 5.4065 5.4065 5.6621 5.6621 6.0945 6.0945 8.3879 8.3879 9.4609 9.4609 10.3491 10.3491 10.4262 10.4262 k = 0.5874-0.4060-1.6148 ( 5064 PWs) bands (ev): -6.2780 -6.2780 -6.0433 -6.0433 -5.0204 -5.0204 -4.9590 -4.9590 1.8561 1.8561 2.5986 2.5986 2.8804 2.8804 3.3158 3.3158 3.6471 3.6471 3.7709 3.7709 4.0647 4.0647 4.5815 4.5815 4.9151 4.9151 5.4451 5.4451 5.7056 5.7056 6.0690 6.0690 8.4433 8.4433 9.5108 9.5108 10.3408 10.3408 10.4249 10.4249 k = 0.5816-0.3730-1.6148 ( 5066 PWs) bands (ev): -6.2871 -6.2871 -6.0405 -6.0405 -5.0294 -5.0294 -4.9651 -4.9651 1.8201 1.8201 2.5762 2.5762 2.8804 2.8804 3.3439 3.3439 3.6246 3.6246 3.7650 3.7650 4.0785 4.0785 4.6294 4.6294 4.9584 4.9584 5.4822 5.4822 5.7473 5.7473 6.0427 6.0427 8.5015 8.5015 9.5624 9.5624 10.3262 10.3262 10.4243 10.4243 k = 0.5758-0.3401-1.6148 ( 5070 PWs) bands (ev): -6.2958 -6.2958 -6.0380 -6.0380 -5.0381 -5.0381 -4.9713 -4.9713 1.7859 1.7859 2.5546 2.5546 2.8797 2.8797 3.3650 3.3650 3.6048 3.6048 3.7638 3.7638 4.0879 4.0879 4.6793 4.6793 5.0085 5.0085 5.5174 5.5174 5.7866 5.7866 6.0158 6.0158 8.5623 8.5623 9.6152 9.6152 10.3052 10.3052 10.4245 10.4245 k = 0.5699-0.3071-1.6148 ( 5068 PWs) bands (ev): -6.3041 -6.3041 -6.0357 -6.0357 -5.0465 -5.0465 -4.9772 -4.9772 1.7539 1.7539 2.5339 2.5339 2.8783 2.8783 3.3791 3.3791 3.5880 3.5880 3.7671 3.7671 4.0935 4.0935 4.7305 4.7305 5.0645 5.0645 5.5503 5.5503 5.8227 5.8227 5.9886 5.9886 8.6254 8.6254 9.6687 9.6687 10.2776 10.2776 10.4255 10.4255 k = 0.5641-0.2742-1.6148 ( 5058 PWs) bands (ev): -6.3118 -6.3118 -6.0338 -6.0338 -5.0544 -5.0544 -4.9830 -4.9830 1.7239 1.7239 2.5144 2.5144 2.8761 2.8761 3.3870 3.3870 3.5738 3.5738 3.7740 3.7740 4.0961 4.0961 4.7826 4.7826 5.1250 5.1250 5.5806 5.5806 5.8546 5.8546 5.9623 5.9623 8.6907 8.6907 9.7220 9.7220 10.2437 10.2437 10.4272 10.4272 k = 0.5583-0.2412-1.6148 ( 5056 PWs) bands (ev): -6.3191 -6.3191 -6.0321 -6.0321 -5.0619 -5.0619 -4.9885 -4.9885 1.6963 1.6963 2.4962 2.4962 2.8733 2.8733 3.3899 3.3899 3.5622 3.5622 3.7832 3.7832 4.0964 4.0964 4.8358 4.8358 5.1883 5.1883 5.6078 5.6078 5.8781 5.8781 5.9407 5.9407 8.7580 8.7580 9.7746 9.7746 10.2035 10.2035 10.4292 10.4292 k = 0.5524-0.2082-1.6148 ( 5052 PWs) bands (ev): -6.3258 -6.3258 -6.0307 -6.0307 -5.0688 -5.0688 -4.9937 -4.9937 1.6710 1.6710 2.4795 2.4795 2.8700 2.8700 3.3894 3.3894 3.5528 3.5528 3.7937 3.7937 4.0950 4.0950 4.8900 4.8900 5.2523 5.2523 5.6316 5.6316 5.8793 5.8793 5.9379 5.9379 8.8271 8.8271 9.8256 9.8256 10.1576 10.1576 10.4315 10.4315 k = 0.5466-0.1753-1.6148 ( 5052 PWs) bands (ev): -6.3319 -6.3319 -6.0294 -6.0294 -5.0751 -5.0751 -4.9985 -4.9985 1.6482 1.6482 2.4644 2.4644 2.8664 2.8664 3.3866 3.3866 3.5453 3.5453 3.8042 3.8042 4.0924 4.0924 4.9451 4.9451 5.3150 5.3150 5.6517 5.6517 5.8593 5.8593 5.9533 5.9533 8.8979 8.8979 9.8737 9.8737 10.1063 10.1063 10.4337 10.4337 k = 0.5408-0.1423-1.6148 ( 5046 PWs) bands (ev): -6.3373 -6.3373 -6.0284 -6.0284 -5.0807 -5.0807 -5.0028 -5.0028 1.6278 1.6278 2.4509 2.4509 2.8627 2.8627 3.3827 3.3827 3.5394 3.5394 3.8141 3.8141 4.0891 4.0891 5.0008 5.0008 5.3739 5.3739 5.6675 5.6675 5.8349 5.8349 5.9709 5.9709 8.9701 8.9701 9.9166 9.9166 10.0515 10.0515 10.4359 10.4359 k = 0.5350-0.1094-1.6148 ( 5052 PWs) bands (ev): -6.3421 -6.3421 -6.0275 -6.0275 -5.0857 -5.0857 -5.0066 -5.0066 1.6101 1.6101 2.4391 2.4391 2.8591 2.8591 3.3783 3.3783 3.5348 3.5348 3.8230 3.8230 4.0856 4.0856 5.0565 5.0565 5.4263 5.4263 5.6786 5.6786 5.8123 5.8123 5.9864 5.9864 9.0437 9.0437 9.9414 9.9414 10.0057 10.0057 10.4379 10.4379 k = 0.5291-0.0764-1.6148 ( 5056 PWs) bands (ev): -6.3462 -6.3462 -6.0268 -6.0268 -5.0899 -5.0899 -5.0100 -5.0100 1.5950 1.5950 2.4291 2.4291 2.8557 2.8557 3.3739 3.3739 3.5313 3.5313 3.8306 3.8306 4.0820 4.0820 5.1115 5.1115 5.4686 5.4686 5.6855 5.6855 5.7943 5.7943 5.9988 5.9988 9.1185 9.1185 9.9025 9.9025 10.0143 10.0143 10.4400 10.4400 k = 0.5233-0.0434-1.6148 ( 5050 PWs) bands (ev): -6.3496 -6.3496 -6.0263 -6.0263 -5.0935 -5.0935 -5.0127 -5.0127 1.5826 1.5826 2.4208 2.4208 2.8527 2.8527 3.3701 3.3701 3.5288 3.5288 3.8367 3.8367 4.0787 4.0787 5.1648 5.1648 5.4959 5.4959 5.6910 5.6910 5.7821 5.7821 6.0081 6.0081 9.1941 9.1941 9.8357 9.8357 10.0416 10.0416 10.4422 10.4422 k = 0.5175-0.0105-1.6148 ( 5042 PWs) bands (ev): -6.3522 -6.3522 -6.0258 -6.0258 -5.0962 -5.0962 -5.0149 -5.0149 1.5730 1.5730 2.4144 2.4144 2.8502 2.8502 3.3669 3.3669 3.5270 3.5270 3.8415 3.8415 4.0759 4.0759 5.2150 5.2150 5.5047 5.5047 5.6998 5.6998 5.7744 5.7744 6.0145 6.0145 9.2702 9.2702 9.7633 9.7633 10.0656 10.0656 10.4443 10.4443 k = 0.5117 0.0225-1.6148 ( 5050 PWs) bands (ev): -6.3541 -6.3541 -6.0255 -6.0255 -5.0982 -5.0982 -5.0165 -5.0165 1.5660 1.5660 2.4097 2.4097 2.8483 2.8483 3.3645 3.3645 3.5258 3.5258 3.8449 3.8449 4.0738 4.0738 5.2592 5.2592 5.4975 5.4975 5.7130 5.7130 5.7686 5.7686 6.0185 6.0185 9.3455 9.3455 9.6896 9.6896 10.0836 10.0836 10.4462 10.4462 k = 0.5058 0.0554-1.6148 ( 5052 PWs) bands (ev): -6.3553 -6.3553 -6.0254 -6.0254 -5.0994 -5.0994 -5.0174 -5.0174 1.5619 1.5619 2.4070 2.4070 2.8471 2.8471 3.3630 3.3630 3.5251 3.5251 3.8469 3.8469 4.0725 4.0725 5.2925 5.2925 5.4838 5.4838 5.7263 5.7263 5.7629 5.7629 6.0206 6.0206 9.4153 9.4153 9.6204 9.6204 10.0947 10.0947 10.4475 10.4475 k = 0.5000 0.0884-1.6148 ( 5048 PWs) bands (ev): -6.3557 -6.3557 -6.0253 -6.0253 -5.0998 -5.0998 -5.0177 -5.0177 1.5605 1.5605 2.4060 2.4060 2.8468 2.8468 3.3625 3.3625 3.5249 3.5249 3.8476 3.8476 4.0720 4.0720 5.3057 5.3057 5.4768 5.4768 5.7327 5.7327 5.7596 5.7596 6.0212 6.0212 9.4540 9.4540 9.5818 9.5818 10.0984 10.0984 10.4479 10.4479 k = 0.5000 0.0884-1.6148 ( 5048 PWs) bands (ev): -6.3557 -6.3557 -6.0253 -6.0253 -5.0998 -5.0998 -5.0177 -5.0177 1.5605 1.5605 2.4060 2.4060 2.8468 2.8468 3.3625 3.3625 3.5249 3.5249 3.8476 3.8476 4.0720 4.0720 5.3057 5.3057 5.4768 5.4768 5.7327 5.7327 5.7596 5.7596 6.0212 6.0212 9.4540 9.4540 9.5818 9.5818 10.0984 10.0984 10.4479 10.4479 k = 0.5272 0.0932-1.6061 ( 5054 PWs) bands (ev): -6.3557 -6.3557 -6.0253 -6.0253 -5.0999 -5.0999 -5.0177 -5.0177 1.5611 1.5611 2.4060 2.4060 2.8447 2.8447 3.3630 3.3630 3.5249 3.5249 3.8474 3.8474 4.0742 4.0742 5.3053 5.3053 5.4767 5.4767 5.7290 5.7290 5.7623 5.7623 6.0220 6.0220 9.4534 9.4534 9.5821 9.5821 10.0970 10.0970 10.4461 10.4461 k = 0.5544 0.0980-1.5974 ( 5055 PWs) bands (ev): -6.3558 -6.3558 -6.0253 -6.0253 -5.1000 -5.1000 -5.0178 -5.0178 1.5629 1.5629 2.4060 2.4060 2.8388 2.8388 3.3643 3.3643 3.5250 3.5250 3.8468 3.8468 4.0804 4.0804 5.3041 5.3041 5.4762 5.4762 5.7209 5.7209 5.7678 5.7678 6.0243 6.0243 9.4516 9.4516 9.5830 9.5830 10.0927 10.0927 10.4412 10.4412 k = 0.5816 0.1028-1.5887 ( 5052 PWs) bands (ev): -6.3560 -6.3560 -6.0252 -6.0252 -5.1003 -5.1003 -5.0179 -5.0179 1.5658 1.5658 2.4058 2.4058 2.8294 2.8294 3.3662 3.3662 3.5252 3.5252 3.8463 3.8463 4.0900 4.0900 5.3025 5.3025 5.4754 5.4754 5.7112 5.7112 5.7733 5.7733 6.0278 6.0278 9.4487 9.4487 9.5844 9.5844 10.0856 10.0856 10.4352 10.4352 k = 0.6088 0.1076-1.5801 ( 5052 PWs) bands (ev): -6.3562 -6.3562 -6.0252 -6.0252 -5.1007 -5.1007 -5.0180 -5.0180 1.5699 1.5699 2.4056 2.4056 2.8170 2.8170 3.3683 3.3683 3.5254 3.5254 3.8464 3.8464 4.1021 4.1021 5.3007 5.3007 5.4739 5.4739 5.7016 5.7016 5.7779 5.7779 6.0320 6.0320 9.4448 9.4448 9.5863 9.5863 10.0758 10.0758 10.4303 10.4303 k = 0.6360 0.1124-1.5714 ( 5050 PWs) bands (ev): -6.3565 -6.3565 -6.0251 -6.0251 -5.1012 -5.1012 -5.0182 -5.0182 1.5749 1.5749 2.4052 2.4052 2.8026 2.8026 3.3702 3.3702 3.5257 3.5257 3.8474 3.8474 4.1159 4.1159 5.2992 5.2992 5.4716 5.4716 5.6928 5.6928 5.7813 5.7813 6.0363 6.0363 9.4401 9.4401 9.5887 9.5887 10.0633 10.0633 10.4281 10.4281 k = 0.6632 0.1172-1.5627 ( 5043 PWs) bands (ev): -6.3569 -6.3569 -6.0251 -6.0251 -5.1018 -5.1018 -5.0185 -5.0185 1.5808 1.5808 2.4047 2.4047 2.7869 2.7869 3.3715 3.3715 3.5260 3.5260 3.8498 3.8498 4.1304 4.1304 5.2984 5.2984 5.4685 5.4685 5.6853 5.6853 5.7835 5.7835 6.0401 6.0401 9.4348 9.4348 9.5916 9.5916 10.0487 10.0487 10.4297 10.4297 k = 0.6632 0.1172-1.5627 ( 5043 PWs) bands (ev): -6.3569 -6.3569 -6.0251 -6.0251 -5.1018 -5.1018 -5.0185 -5.0185 1.5808 1.5808 2.4047 2.4047 2.7869 2.7869 3.3715 3.3715 3.5260 3.5260 3.8498 3.8498 4.1304 4.1304 5.2984 5.2984 5.4685 5.4685 5.6853 5.6853 5.7835 5.7835 6.0401 6.0401 9.4348 9.4348 9.5916 9.5916 10.0487 10.0487 10.4297 10.4297 k = 0.6598 0.1166-1.5291 ( 5050 PWs) bands (ev): -6.3606 -6.3606 -6.0244 -6.0244 -5.1072 -5.1072 -5.0201 -5.0201 1.5919 1.5919 2.4108 2.4108 2.7774 2.7774 3.3673 3.3673 3.5236 3.5236 3.8519 3.8519 4.1455 4.1455 5.2812 5.2812 5.4631 5.4631 5.6730 5.6730 5.7862 5.7862 6.0616 6.0616 9.4542 9.4542 9.5889 9.5889 10.0519 10.0519 10.4455 10.4455 k = 0.6564 0.1160-1.4954 ( 5057 PWs) bands (ev): -6.3668 -6.3668 -6.0233 -6.0233 -5.1154 -5.1154 -5.0234 -5.0234 1.6079 1.6079 2.4219 2.4219 2.7681 2.7681 3.3617 3.3617 3.5196 3.5196 3.8410 3.8410 4.1761 4.1761 5.2601 5.2601 5.4544 5.4544 5.6591 5.6591 5.7922 5.7922 6.0840 6.0840 9.4808 9.4808 9.5856 9.5856 10.0553 10.0553 10.4621 10.4621 k = 0.6530 0.1154-1.4618 ( 5057 PWs) bands (ev): -6.3753 -6.3753 -6.0220 -6.0220 -5.1262 -5.1262 -5.0284 -5.0284 1.6285 1.6285 2.4379 2.4379 2.7594 2.7594 3.3545 3.3545 3.5140 3.5140 3.8220 3.8220 4.2174 4.2174 5.2354 5.2354 5.4412 5.4412 5.6460 5.6460 5.8005 5.8005 6.1069 6.1069 9.5136 9.5136 9.5819 9.5819 10.0595 10.0595 10.4772 10.4772 k = 0.6496 0.1148-1.4281 ( 5059 PWs) bands (ev): -6.3860 -6.3860 -6.0206 -6.0206 -5.1396 -5.1396 -5.0351 -5.0351 1.6534 1.6534 2.4580 2.4580 2.7519 2.7519 3.3462 3.3462 3.5068 3.5068 3.7991 3.7991 4.2652 4.2652 5.2074 5.2074 5.4221 5.4221 5.6359 5.6359 5.8105 5.8105 6.1303 6.1303 9.5493 9.5493 9.5804 9.5804 10.0651 10.0651 10.4892 10.4892 k = 0.6462 0.1142-1.3945 ( 5055 PWs) bands (ev): -6.3988 -6.3988 -6.0192 -6.0192 -5.1552 -5.1552 -5.0434 -5.0434 1.6822 1.6822 2.4814 2.4814 2.7466 2.7466 3.3367 3.3367 3.4980 3.4980 3.7753 3.7753 4.3169 4.3169 5.1765 5.1765 5.3962 5.3962 5.6301 5.6301 5.8221 5.8221 6.1538 6.1538 9.5640 9.5640 9.6042 9.6042 10.0722 10.0722 10.4975 10.4975 k = 0.6428 0.1136-1.3608 ( 5049 PWs) bands (ev): -6.4134 -6.4134 -6.0180 -6.0180 -5.1730 -5.1730 -5.0533 -5.0533 1.7143 1.7143 2.5067 2.5067 2.7451 2.7451 3.3263 3.3263 3.4877 3.4877 3.7522 3.7522 4.3708 4.3708 5.1430 5.1430 5.3634 5.3634 5.6290 5.6290 5.8350 5.8350 6.1774 6.1774 9.5595 9.5595 9.6500 9.6500 10.0811 10.0811 10.5026 10.5026 k = 0.6394 0.1130-1.3272 ( 5047 PWs) bands (ev): -6.4299 -6.4299 -6.0171 -6.0171 -5.1928 -5.1928 -5.0647 -5.0647 1.7491 1.7491 2.5319 2.5319 2.7494 2.7494 3.3153 3.3153 3.4759 3.4759 3.7313 3.7313 4.4259 4.4259 5.1073 5.1073 5.3244 5.3244 5.6323 5.6323 5.8492 5.8492 6.2008 6.2008 9.5525 9.5525 9.6995 9.6995 10.0922 10.0922 10.5059 10.5059 k = 0.6360 0.1124-1.2936 ( 5053 PWs) bands (ev): -6.4479 -6.4479 -6.0166 -6.0166 -5.2142 -5.2142 -5.0776 -5.0776 1.7858 1.7858 2.5544 2.5544 2.7622 2.7622 3.3039 3.3039 3.4627 3.4627 3.7134 3.7134 4.4815 4.4815 5.0698 5.0698 5.2801 5.2801 5.6396 5.6396 5.8647 5.8647 6.2240 6.2240 9.5444 9.5444 9.7486 9.7486 10.1064 10.1064 10.5095 10.5095 k = 0.6326 0.1118-1.2599 ( 5050 PWs) bands (ev): -6.4675 -6.4675 -6.0168 -6.0168 -5.2371 -5.2371 -5.0917 -5.0917 1.8236 1.8236 2.5723 2.5723 2.7855 2.7855 3.2925 3.2925 3.4482 3.4482 3.6995 3.6995 4.5368 4.5368 5.0310 5.0310 5.2313 5.2313 5.6503 5.6503 5.8815 5.8815 6.2470 6.2470 9.5355 9.5355 9.7937 9.7937 10.1251 10.1251 10.5152 10.5152 k = 0.6292 0.1112-1.2263 ( 5051 PWs) bands (ev): -6.4885 -6.4885 -6.0178 -6.0178 -5.2612 -5.2612 -5.1070 -5.1070 1.8614 1.8614 2.5854 2.5854 2.8193 2.8193 3.2815 3.2815 3.4323 3.4323 3.6903 3.6903 4.5912 4.5912 4.9914 4.9914 5.1790 5.1790 5.6640 5.6640 5.8996 5.8996 6.2698 6.2698 9.5260 9.5260 9.8305 9.8305 10.1503 10.1503 10.5251 10.5251 k = 0.6258 0.1106-1.1926 ( 5047 PWs) bands (ev): -6.5107 -6.5107 -6.0196 -6.0196 -5.2863 -5.2863 -5.1235 -5.1235 1.8982 1.8982 2.5951 2.5951 2.8620 2.8620 3.2714 3.2714 3.4152 3.4152 3.6869 3.6869 4.6434 4.6434 4.9519 4.9519 5.1241 5.1241 5.6803 5.6803 5.9188 5.9188 6.2923 6.2923 9.5161 9.5161 9.8557 9.8557 10.1823 10.1823 10.5412 10.5412 k = 0.6224 0.1100-1.1590 ( 5051 PWs) bands (ev): -6.5341 -6.5341 -6.0224 -6.0224 -5.3121 -5.3121 -5.1409 -5.1409 1.9329 1.9329 2.6036 2.6036 2.9108 2.9108 3.2629 3.2629 3.3971 3.3971 3.6899 3.6899 4.6909 4.6909 4.9145 4.9145 5.0678 5.0678 5.6990 5.6990 5.9393 5.9393 6.3147 6.3147 9.5058 9.5058 9.8684 9.8684 10.2187 10.2187 10.5655 10.5655 k = 0.6190 0.1094-1.1254 ( 5050 PWs) bands (ev): -6.5586 -6.5586 -6.0263 -6.0263 -5.3383 -5.3383 -5.1591 -5.1591 1.9644 1.9644 2.6126 2.6126 2.9629 2.9629 3.2571 3.2571 3.3782 3.3782 3.7003 3.7003 4.7277 4.7277 4.8832 4.8832 5.0127 5.0127 5.7199 5.7199 5.9609 5.9609 6.3372 6.3372 9.4953 9.4953 9.8698 9.8698 10.2542 10.2542 10.5939 10.5939 k = 0.6156 0.1088-1.0917 ( 5052 PWs) bands (ev): -6.5840 -6.5840 -6.0315 -6.0315 -5.3647 -5.3647 -5.1780 -5.1780 1.9920 1.9920 2.6232 2.6232 3.0145 3.0145 3.2560 3.2560 3.3588 3.3588 3.7188 3.7188 4.7406 4.7406 4.8637 4.8637 4.9669 4.9669 5.7428 5.7428 5.9837 5.9837 6.3599 6.3599 9.4846 9.4846 9.8623 9.8623 10.2836 10.2836 10.5960 10.5960 k = 0.6122 0.1082-1.0581 ( 5041 PWs) bands (ev): -6.6102 -6.6102 -6.0380 -6.0380 -5.3910 -5.3910 -5.1976 -5.1976 2.0151 2.0151 2.6357 2.6357 3.0605 3.0605 3.2627 3.2627 3.3405 3.3405 3.7460 3.7460 4.7237 4.7237 4.8386 4.8386 4.9544 4.9544 5.7677 5.7677 6.0077 6.0077 6.3831 6.3831 9.4739 9.4739 9.8480 9.8480 10.3045 10.3045 10.5861 10.5861 k = 0.6088 0.1076-1.0244 ( 5035 PWs) bands (ev): -6.6372 -6.6372 -6.0458 -6.0458 -5.4169 -5.4169 -5.2176 -5.2176 2.0337 2.0337 2.6500 2.6500 3.0941 3.0941 3.2764 3.2764 3.3300 3.3300 3.7820 3.7820 4.6906 4.6906 4.7905 4.7905 4.9798 4.9798 5.7943 5.7943 6.0330 6.0330 6.4069 6.4069 9.4631 9.4631 9.8286 9.8286 10.3167 10.3167 10.5742 10.5742 k = 0.6054 0.1070-0.9908 ( 5035 PWs) bands (ev): -6.6648 -6.6648 -6.0552 -6.0552 -5.4424 -5.4424 -5.2379 -5.2379 2.0479 2.0479 2.6659 2.6659 3.1120 3.1120 3.2746 3.2746 3.3526 3.3526 3.8265 3.8265 4.6512 4.6512 4.7343 4.7343 5.0191 5.0191 5.8225 5.8225 6.0595 6.0595 6.4317 6.4317 9.4523 9.4523 9.8053 9.8053 10.3217 10.3217 10.5610 10.5610 k = 0.6020 0.1064-0.9571 ( 5043 PWs) bands (ev): -6.6930 -6.6930 -6.0661 -6.0661 -5.4671 -5.4671 -5.2585 -5.2585 2.0585 2.0585 2.6828 2.6828 3.1176 3.1176 3.2564 3.2564 3.4053 3.4053 3.8788 3.8788 4.6081 4.6081 4.6792 4.6792 5.0620 5.0620 5.8523 5.8523 6.0873 6.0873 6.4576 6.4576 9.4415 9.4415 9.7790 9.7790 10.3209 10.3209 10.5470 10.5470 k = 0.5986 0.1058-0.9235 ( 5048 PWs) bands (ev): -6.7215 -6.7215 -6.0785 -6.0785 -5.4908 -5.4908 -5.2792 -5.2792 2.0660 2.0660 2.7004 2.7004 3.1161 3.1161 3.2340 3.2340 3.4698 3.4698 3.9374 3.9374 4.5599 4.5599 4.6315 4.6315 5.1053 5.1053 5.8835 5.8835 6.1165 6.1165 6.4848 6.4848 9.4307 9.4307 9.7504 9.7504 10.3153 10.3153 10.5320 10.5320 k = 0.5952 0.1052-0.8899 ( 5038 PWs) bands (ev): -6.7504 -6.7504 -6.0925 -6.0925 -5.5135 -5.5135 -5.2999 -5.2999 2.0713 2.0713 2.7184 2.7184 3.1109 3.1109 3.2101 3.2101 3.5385 3.5385 4.0006 4.0006 4.5056 4.5056 4.5962 4.5962 5.1477 5.1477 5.9162 5.9162 6.1472 6.1472 6.5136 6.5136 9.4198 9.4198 9.7201 9.7201 10.3058 10.3058 10.5162 10.5162 k = 0.5918 0.1046-0.8562 ( 5049 PWs) bands (ev): -6.7795 -6.7795 -6.1080 -6.1080 -5.5349 -5.5349 -5.3205 -5.3205 2.0751 2.0751 2.7365 2.7365 3.1036 3.1036 3.1854 3.1854 3.6068 3.6068 4.0658 4.0658 4.4475 4.4475 4.5752 4.5752 5.1888 5.1888 5.9503 5.9503 6.1794 6.1794 6.5441 6.5441 9.4088 9.4088 9.6884 9.6884 10.2929 10.2929 10.4995 10.4995 k = 0.5884 0.1040-0.8226 ( 5046 PWs) bands (ev): -6.8087 -6.8087 -6.1248 -6.1248 -5.5551 -5.5551 -5.3410 -5.3410 2.0781 2.0781 2.7549 2.7549 3.0953 3.0953 3.1604 3.1604 3.6697 3.6697 4.1303 4.1303 4.3895 4.3895 4.5702 4.5702 5.2286 5.2286 5.9859 5.9859 6.2130 6.2130 6.5762 6.5762 9.3975 9.3975 9.6558 9.6558 10.2769 10.2769 10.4821 10.4821 k = 0.5850 0.1034-0.7889 ( 5048 PWs) bands (ev): -6.8379 -6.8379 -6.1429 -6.1429 -5.5740 -5.5740 -5.3613 -5.3613 2.0809 2.0809 2.7736 2.7736 3.0865 3.0865 3.1353 3.1353 3.7219 3.7219 4.1881 4.1881 4.3385 4.3385 4.5834 4.5834 5.2672 5.2672 6.0229 6.0229 6.2480 6.2480 6.6102 6.6102 9.3859 9.3859 9.6227 9.6227 10.2581 10.2581 10.4640 10.4640 k = 0.5816 0.1028-0.7553 ( 5043 PWs) bands (ev): -6.8670 -6.8670 -6.1622 -6.1622 -5.5916 -5.5916 -5.3812 -5.3812 2.0841 2.0841 2.7927 2.7927 3.0775 3.0775 3.1102 3.1102 3.7583 3.7583 4.2107 4.2107 4.3257 4.3257 4.6154 4.6154 5.3053 5.3053 6.0616 6.0616 6.2844 6.2844 6.6458 6.6458 9.3739 9.3739 9.5893 9.5893 10.2367 10.2367 10.4453 10.4453 k = 0.5782 0.1022-0.7217 ( 5041 PWs) bands (ev): -6.8958 -6.8958 -6.1824 -6.1824 -5.6080 -5.6080 -5.4008 -5.4008 2.0880 2.0880 2.8121 2.8121 3.0683 3.0683 3.0857 3.0857 3.7759 3.7759 4.1743 4.1743 4.3783 4.3783 4.6633 4.6633 5.3439 5.3439 6.1019 6.1019 6.3219 6.3219 6.6831 6.6831 9.3614 9.3614 9.5560 9.5560 10.2128 10.2128 10.4260 10.4260 k = 0.5748 0.1016-0.6880 ( 5039 PWs) bands (ev): -6.9243 -6.9243 -6.2034 -6.2034 -5.6232 -5.6232 -5.4199 -5.4199 2.0931 2.0931 2.8319 2.8319 3.0561 3.0561 3.0650 3.0650 3.7753 3.7753 4.1208 4.1208 4.4563 4.4563 4.7220 4.7220 5.3843 5.3843 6.1440 6.1440 6.3604 6.3604 6.7220 6.7220 9.3482 9.3482 9.5229 9.5229 10.1866 10.1866 10.4063 10.4063 k = 0.5714 0.1010-0.6544 ( 5038 PWs) bands (ev): -6.9524 -6.9524 -6.2250 -6.2250 -5.6372 -5.6372 -5.4385 -5.4385 2.0995 2.0995 2.8518 2.8518 3.0343 3.0343 3.0553 3.0553 3.7597 3.7597 4.0648 4.0648 4.5446 4.5446 4.7864 4.7864 5.4283 5.4283 6.1878 6.1878 6.3996 6.3996 6.7623 6.7623 9.3342 9.3342 9.4903 9.4903 10.1582 10.1582 10.3863 10.3863 k = 0.5680 0.1004-0.6207 ( 5039 PWs) bands (ev): -6.9799 -6.9799 -6.2470 -6.2470 -5.6501 -5.6501 -5.4566 -5.4566 2.1076 2.1076 2.8716 2.8716 3.0108 3.0108 3.0492 3.0492 3.7329 3.7329 4.0090 4.0090 4.6372 4.6372 4.8531 4.8531 5.4777 5.4777 6.2334 6.2334 6.4395 6.4395 6.8039 6.8039 9.3194 9.3194 9.4584 9.4584 10.1278 10.1278 10.3660 10.3660 k = 0.5646 0.0998-0.5871 ( 5027 PWs) bands (ev): -7.0067 -7.0067 -6.2690 -6.2690 -5.6621 -5.6621 -5.4740 -5.4740 2.1176 2.1176 2.8903 2.8903 2.9879 2.9879 3.0455 3.0455 3.6980 3.6980 3.9543 3.9543 4.7277 4.7277 4.9220 4.9220 5.5338 5.5338 6.2806 6.2806 6.4797 6.4797 6.8465 6.8465 9.3038 9.3038 9.4272 9.4272 10.0956 10.0956 10.3457 10.3457 k = 0.5612 0.0992-0.5534 ( 5021 PWs) bands (ev): -7.0329 -7.0329 -6.2911 -6.2911 -5.6731 -5.6731 -5.4908 -5.4908 2.1295 2.1295 2.9067 2.9067 2.9659 2.9659 3.0452 3.0452 3.6576 3.6576 3.9013 3.9013 4.8071 4.8071 4.9975 4.9975 5.5976 5.5976 6.3293 6.3293 6.5203 6.5203 6.8901 6.8901 9.2872 9.2872 9.3969 9.3969 10.0620 10.0620 10.3254 10.3254 k = 0.5578 0.0986-0.5198 ( 5018 PWs) bands (ev): -7.0581 -7.0581 -6.3129 -6.3129 -5.6833 -5.6833 -5.5070 -5.5070 2.1435 2.1435 2.9181 2.9181 2.9464 2.9464 3.0494 3.0494 3.6133 3.6133 3.8501 3.8501 4.8673 4.8673 5.0852 5.0852 5.6687 5.6687 6.3792 6.3792 6.5612 6.5612 6.9345 6.9345 9.2698 9.2698 9.3674 9.3674 10.0273 10.0273 10.3052 10.3052 k = 0.5544 0.0980-0.4862 ( 5022 PWs) bands (ev): -7.0825 -7.0825 -6.3343 -6.3343 -5.6928 -5.6928 -5.5224 -5.5224 2.1597 2.1597 2.9150 2.9150 2.9377 2.9377 3.0591 3.0591 3.5664 3.5664 3.8010 3.8010 4.9074 4.9074 5.1849 5.1849 5.7459 5.7459 6.4298 6.4298 6.6025 6.6025 6.9795 6.9795 9.2516 9.2516 9.3387 9.3387 9.9919 9.9919 10.2853 10.2853 k = 0.5510 0.0974-0.4525 ( 5020 PWs) bands (ev): -7.1058 -7.1058 -6.3552 -6.3552 -5.7015 -5.7015 -5.5370 -5.5370 2.1781 2.1781 2.8982 2.8982 2.9391 2.9391 3.0742 3.0742 3.5178 3.5178 3.7542 3.7542 4.9320 4.9320 5.2917 5.2917 5.8273 5.8273 6.4806 6.4806 6.6444 6.6444 7.0249 7.0249 9.2327 9.2327 9.3108 9.3108 9.9563 9.9563 10.2657 10.2657 k = 0.5476 0.0968-0.4189 ( 5015 PWs) bands (ev): -7.1280 -7.1280 -6.3753 -6.3753 -5.7095 -5.7095 -5.5508 -5.5508 2.1988 2.1988 2.8799 2.8799 2.9395 2.9395 3.0932 3.0932 3.4685 3.4685 3.7097 3.7097 4.9454 4.9454 5.4015 5.4015 5.9112 5.9112 6.5306 6.5306 6.6875 6.6875 7.0707 7.0707 9.2132 9.2132 9.2835 9.2835 9.9209 9.9209 10.2467 10.2467 k = 0.5442 0.0962-0.3852 ( 5011 PWs) bands (ev): -7.1490 -7.1490 -6.3945 -6.3945 -5.7169 -5.7169 -5.5638 -5.5638 2.2217 2.2217 2.8623 2.8623 2.9380 2.9380 3.1141 3.1141 3.4193 3.4193 3.6678 3.6678 4.9509 4.9509 5.5113 5.5113 5.9955 5.9955 6.5787 6.5787 6.7324 6.7324 7.1166 7.1166 9.1934 9.1934 9.2566 9.2566 9.8865 9.8865 10.2281 10.2281 k = 0.5408 0.0956-0.3516 ( 5013 PWs) bands (ev): -7.1688 -7.1688 -6.4128 -6.4128 -5.7237 -5.7237 -5.5759 -5.5759 2.2468 2.2468 2.8455 2.8455 2.9354 2.9354 3.1345 3.1345 3.3719 3.3719 3.6286 3.6286 4.9505 4.9505 5.6189 5.6189 6.0789 6.0789 6.6237 6.6237 6.7798 6.7798 7.1627 7.1627 9.1733 9.1733 9.2301 9.2301 9.8534 9.8534 10.2102 10.2102 k = 0.5374 0.0950-0.3180 ( 5015 PWs) bands (ev): -7.1873 -7.1873 -6.4300 -6.4300 -5.7300 -5.7300 -5.5872 -5.5872 2.2742 2.2742 2.8299 2.8299 2.9322 2.9322 3.1505 3.1505 3.3294 3.3294 3.5921 3.5921 4.9459 4.9459 5.7226 5.7226 6.1601 6.1601 6.6645 6.6645 6.8297 6.8297 7.2086 7.2086 9.1532 9.1532 9.2039 9.2039 9.8225 9.8225 10.1928 10.1928 k = 0.5340 0.0944-0.2843 ( 5013 PWs) bands (ev): -7.2043 -7.2043 -6.4460 -6.4460 -5.7356 -5.7356 -5.5976 -5.5976 2.3037 2.3037 2.8155 2.8155 2.9287 2.9287 3.1544 3.1544 3.2989 3.2989 3.5585 3.5585 4.9381 4.9381 5.8208 5.8208 6.2384 6.2384 6.7007 6.7007 6.8819 6.8819 7.2544 7.2544 9.1332 9.1332 9.1780 9.1780 9.7942 9.7942 10.1761 10.1761 k = 0.5306 0.0938-0.2507 ( 5010 PWs) bands (ev): -7.2199 -7.2199 -6.4607 -6.4607 -5.7407 -5.7407 -5.6070 -5.6070 2.3353 2.3353 2.8024 2.8024 2.9252 2.9252 3.1372 3.1372 3.2891 3.2891 3.5278 3.5278 4.9283 4.9283 5.9120 5.9120 6.3132 6.3132 6.7322 6.7322 6.9351 6.9351 7.2995 7.2995 9.1134 9.1134 9.1525 9.1525 9.7693 9.7693 10.1598 10.1598 k = 0.5272 0.0932-0.2170 ( 5018 PWs) bands (ev): -7.2340 -7.2340 -6.4740 -6.4740 -5.7453 -5.7453 -5.6155 -5.6155 2.3690 2.3690 2.7905 2.7905 2.9219 2.9219 3.1014 3.1014 3.2971 3.2971 3.5001 3.5001 4.9171 4.9171 5.9950 5.9950 6.3840 6.3840 6.7592 6.7592 6.9880 6.9880 7.3437 7.3437 9.0941 9.0941 9.1276 9.1276 9.7481 9.7481 10.1437 10.1437 k = 0.5238 0.0926-0.1834 ( 5018 PWs) bands (ev): -7.2466 -7.2466 -6.4860 -6.4860 -5.7493 -5.7493 -5.6231 -5.6231 2.4046 2.4046 2.7800 2.7800 2.9188 2.9188 3.0566 3.0566 3.3130 3.3130 3.4756 3.4756 4.9054 4.9054 6.0688 6.0688 6.4505 6.4505 6.7819 6.7819 7.0390 7.0390 7.3862 7.3862 9.0752 9.0752 9.1039 9.1039 9.7311 9.7311 10.1275 10.1275 k = 0.5204 0.0920-0.1498 ( 5018 PWs) bands (ev): -7.2576 -7.2576 -6.4964 -6.4964 -5.7528 -5.7528 -5.6296 -5.6296 2.4420 2.4420 2.7708 2.7708 2.9160 2.9160 3.0083 3.0083 3.3308 3.3308 3.4542 3.4542 4.8937 4.8937 6.1325 6.1325 6.5121 6.5121 6.8004 6.8004 7.0869 7.0869 7.4262 7.4262 9.0567 9.0567 9.0821 9.0821 9.7184 9.7184 10.1107 10.1107 k = 0.5170 0.0914-0.1161 ( 5020 PWs) bands (ev): -7.2669 -7.2669 -6.5053 -6.5053 -5.7558 -5.7558 -5.6352 -5.6352 2.4810 2.4810 2.7629 2.7629 2.9135 2.9135 2.9589 2.9589 3.3482 3.3482 3.4360 3.4360 4.8827 4.8827 6.1860 6.1860 6.5679 6.5679 6.8148 6.8148 7.1302 7.1302 7.4627 7.4627 9.0387 9.0387 9.0632 9.0632 9.7099 9.7099 10.0928 10.0928 k = 0.5136 0.0908-0.0825 ( 5015 PWs) bands (ev): -7.2746 -7.2746 -6.5127 -6.5127 -5.7582 -5.7582 -5.6398 -5.6398 2.5215 2.5215 2.7564 2.7564 2.9067 2.9067 2.9141 2.9141 3.3635 3.3635 3.4212 3.4212 4.8729 4.8729 6.2291 6.2291 6.6169 6.6169 6.8251 6.8251 7.1679 7.1679 7.4945 7.4945 9.0216 9.0216 9.0479 9.0479 9.7053 9.7053 10.0736 10.0736 k = 0.5102 0.0902-0.0488 ( 5025 PWs) bands (ev): -7.2806 -7.2806 -6.5185 -6.5185 -5.7601 -5.7601 -5.6433 -5.6433 2.5632 2.5632 2.7511 2.7511 2.8601 2.8601 2.9105 2.9105 3.3760 3.3760 3.4098 3.4098 4.8648 4.8648 6.2622 6.2622 6.6580 6.6580 6.8314 6.8314 7.1988 7.1988 7.5206 7.5206 9.0065 9.0065 9.0361 9.0361 9.7037 9.7037 10.0544 10.0544 k = 0.5068 0.0896-0.0152 ( 5033 PWs) bands (ev): -7.2849 -7.2849 -6.5226 -6.5226 -5.7614 -5.7614 -5.6459 -5.6459 2.6051 2.6051 2.7466 2.7466 2.8138 2.8138 2.9092 2.9092 3.3848 3.3848 3.4021 3.4021 4.8587 4.8587 6.2856 6.2856 6.6896 6.6896 6.8344 6.8344 7.2217 7.2217 7.5400 7.5400 8.9947 8.9947 9.0277 9.0277 9.7040 9.7040 10.0375 10.0375 k = 0.5034 0.0890 0.0185 ( 5039 PWs) bands (ev): -7.2875 -7.2875 -6.5251 -6.5251 -5.7622 -5.7622 -5.6474 -5.6474 2.6446 2.6446 2.7406 2.7406 2.7749 2.7749 2.9085 2.9085 3.3889 3.3889 3.3988 3.3988 4.8549 4.8549 6.2995 6.2995 6.7100 6.7100 6.8351 6.8351 7.2360 7.2360 7.5519 7.5519 8.9872 8.9872 9.0227 9.0227 9.7049 9.7049 10.0259 10.0259 k = 0.5000 0.0884 0.0521 ( 5036 PWs) bands (ev): -7.2884 -7.2884 -6.5259 -6.5259 -5.7625 -5.7625 -5.6479 -5.6479 2.6669 2.6669 2.7312 2.7312 2.7602 2.7602 2.9083 2.9083 3.3894 3.3894 3.3986 3.3986 4.8536 4.8536 6.3041 6.3041 6.7171 6.7171 6.8350 6.8350 7.2408 7.2408 7.5560 7.5560 8.9846 8.9846 9.0211 9.0211 9.7054 9.7054 10.0218 10.0218 k = 0.5000-1.3699-0.8074 ( 5054 PWs) bands (ev): -6.3554 -6.3554 -6.0253 -6.0253 -5.0968 -5.0968 -5.0215 -5.0215 1.6227 1.6227 2.3772 2.3772 2.6910 2.6910 3.3583 3.3583 3.5310 3.5310 3.9031 3.9031 4.1902 4.1902 5.3924 5.3924 5.4842 5.4842 5.6187 5.6187 5.8247 5.8247 5.9411 5.9411 9.3464 9.3464 9.6301 9.6301 9.8878 9.8878 10.5544 10.5544 k = 0.5297-1.3619-0.8027 ( 5059 PWs) bands (ev): -6.3554 -6.3554 -6.0253 -6.0253 -5.0968 -5.0968 -5.0214 -5.0214 1.6221 1.6221 2.3777 2.3777 2.6917 2.6917 3.3587 3.3587 3.5310 3.5310 3.9019 3.9019 4.1904 4.1904 5.3917 5.3917 5.4809 5.4809 5.6219 5.6219 5.8227 5.8227 5.9441 5.9441 9.3473 9.3473 9.6297 9.6297 9.8895 9.8895 10.5548 10.5548 k = 0.5593-1.3538-0.7979 ( 5064 PWs) bands (ev): -6.3555 -6.3555 -6.0253 -6.0253 -5.0970 -5.0970 -5.0213 -5.0213 1.6205 1.6205 2.3792 2.3792 2.6940 2.6940 3.3599 3.3599 3.5309 3.5309 3.8982 3.8982 4.1907 4.1907 5.3890 5.3890 5.4725 5.4725 5.6301 5.6301 5.8174 5.8174 5.9520 5.9520 9.3501 9.3501 9.6282 9.6282 9.8948 9.8948 10.5555 10.5555 k = 0.5890-1.3458-0.7932 ( 5063 PWs) bands (ev): -6.3555 -6.3555 -6.0253 -6.0253 -5.0973 -5.0973 -5.0210 -5.0210 1.6180 1.6180 2.3816 2.3816 2.6980 2.6980 3.3617 3.3617 3.5307 3.5307 3.8925 3.8925 4.1907 4.1907 5.3836 5.3836 5.4631 5.4631 5.6407 5.6407 5.8103 5.8103 5.9634 5.9634 9.3547 9.3547 9.6259 9.6259 9.9035 9.9035 10.5542 10.5542 k = 0.6187-1.3378-0.7885 ( 5055 PWs) bands (ev): -6.3556 -6.3556 -6.0253 -6.0253 -5.0978 -5.0978 -5.0207 -5.0207 1.6146 1.6146 2.3846 2.3846 2.7036 2.7036 3.3641 3.3641 3.5304 3.5304 3.8855 3.8855 4.1900 4.1900 5.3745 5.3745 5.4559 5.4559 5.6512 5.6512 5.8031 5.8031 5.9764 5.9764 9.3610 9.3610 9.6227 9.6227 9.9154 9.9154 10.5461 10.5461 k = 0.6483-1.3297-0.7837 ( 5051 PWs) bands (ev): -6.3557 -6.3557 -6.0253 -6.0253 -5.0983 -5.0983 -5.0204 -5.0204 1.6104 1.6104 2.3880 2.3880 2.7110 2.7110 3.3667 3.3667 3.5300 3.5300 3.8778 3.8778 4.1878 4.1878 5.3621 5.3621 5.4526 5.4526 5.6604 5.6604 5.7967 5.7967 5.9898 5.9898 9.3689 9.3689 9.6189 9.6189 9.9303 9.9303 10.5275 10.5275 k = 0.6780-1.3217-0.7790 ( 5051 PWs) bands (ev): -6.3558 -6.3558 -6.0252 -6.0252 -5.0988 -5.0988 -5.0200 -5.0200 1.6058 1.6058 2.3914 2.3914 2.7202 2.7202 3.3692 3.3692 3.5295 3.5295 3.8701 3.8701 4.1837 4.1837 5.3481 5.3481 5.4525 5.4525 5.6675 5.6675 5.7918 5.7918 6.0027 6.0027 9.3783 9.3783 9.6146 9.6146 9.9477 9.9477 10.5031 10.5031 k = 0.7077-1.3137-0.7742 ( 5047 PWs) bands (ev): -6.3560 -6.3560 -6.0252 -6.0252 -5.0994 -5.0994 -5.0196 -5.0196 1.6007 1.6007 2.3948 2.3948 2.7311 2.7311 3.3713 3.3713 3.5290 3.5290 3.8632 3.8632 4.1773 4.1773 5.3342 5.3342 5.4546 5.4546 5.6725 5.6725 5.7885 5.7885 6.0142 6.0142 9.3889 9.3889 9.6099 9.6099 9.9671 9.9671 10.4789 10.4789 k = 0.7373-1.3056-0.7695 ( 5049 PWs) bands (ev): -6.3562 -6.3562 -6.0252 -6.0252 -5.1001 -5.1001 -5.0192 -5.0192 1.5956 1.5956 2.3978 2.3978 2.7436 2.7436 3.3728 3.3728 3.5283 3.5283 3.8575 3.8575 4.1684 4.1684 5.3217 5.3217 5.4579 5.4579 5.6759 5.6759 5.7866 5.7866 6.0239 6.0239 9.4003 9.4003 9.6051 9.6051 9.9878 9.9878 10.4581 10.4581 k = 0.7670-1.2976-0.7648 ( 5050 PWs) bands (ev): -6.3564 -6.3564 -6.0251 -6.0251 -5.1007 -5.1007 -5.0189 -5.0189 1.5904 1.5904 2.4005 2.4005 2.7573 2.7573 3.3734 3.3734 3.5276 3.5276 3.8533 3.8533 4.1573 4.1573 5.3115 5.3115 5.4617 5.4617 5.6787 5.6787 5.7856 5.7856 6.0316 6.0316 9.4121 9.4121 9.6003 9.6003 10.0090 10.0090 10.4424 10.4424 k = 0.7966-1.2895-0.7600 ( 5045 PWs) bands (ev): -6.3566 -6.3566 -6.0251 -6.0251 -5.1012 -5.1012 -5.0186 -5.0186 1.5854 1.5854 2.4028 2.4028 2.7719 2.7719 3.3729 3.3729 3.5268 3.5268 3.8509 3.8509 4.1443 4.1443 5.3037 5.3037 5.4654 5.4654 5.6815 5.6815 5.7847 5.7847 6.0370 6.0370 9.4238 9.4238 9.5957 9.5957 10.0297 10.0297 10.4328 10.4328 k = 0.8263-1.2815-0.7553 ( 5043 PWs) bands (ev): -6.3569 -6.3569 -6.0251 -6.0251 -5.1018 -5.1018 -5.0185 -5.0185 1.5808 1.5808 2.4047 2.4047 2.7869 2.7869 3.3715 3.3715 3.5260 3.5260 3.8498 3.8498 4.1304 4.1304 5.2984 5.2984 5.4685 5.4685 5.6853 5.6853 5.7835 5.7835 6.0401 6.0401 9.4348 9.4348 9.5916 9.5916 10.0487 10.0487 10.4297 10.4297 Writing output data file ZrIN.save init_run : 0.97s CPU 1.18s WALL ( 1 calls) electrons : 609.42s CPU 612.78s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.03s WALL ( 1 calls) potinit : 0.13s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 609.42s CPU 612.77s WALL ( 1 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.03s CPU 0.04s WALL ( 1 calls) newd : 0.05s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 311 calls) cegterg : 550.38s CPU 552.96s WALL ( 719 calls) Called by sum_band: Called by *egterg: h_psi : 519.46s CPU 521.55s WALL ( 12464 calls) s_psi : 8.41s CPU 8.46s WALL ( 12464 calls) g_psi : 0.28s CPU 0.29s WALL ( 11434 calls) cdiaghg : 56.37s CPU 57.24s WALL ( 11745 calls) cegterg:over : 7.11s CPU 6.98s WALL ( 11434 calls) cegterg:upda : 7.99s CPU 8.03s WALL ( 11434 calls) cegterg:last : 2.61s CPU 2.65s WALL ( 1653 calls) cdiaghg:chol : 3.42s CPU 3.48s WALL ( 11745 calls) cdiaghg:inve : 1.76s CPU 1.71s WALL ( 11745 calls) cdiaghg:para : 3.32s CPU 3.35s WALL ( 23490 calls) Called by h_psi: h_psi:vloc : 506.02s CPU 507.83s WALL ( 12464 calls) h_psi:vnl : 13.14s CPU 13.45s WALL ( 12464 calls) add_vuspsi : 6.11s CPU 6.14s WALL ( 12464 calls) General routines calbec : 6.96s CPU 7.27s WALL ( 12464 calls) fft : 0.04s CPU 0.04s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 457.91s CPU 459.16s WALL ( 809104 calls) interpolate : 0.02s CPU 0.01s WALL ( 4 calls) davcio : 0.16s CPU 0.34s WALL ( 622 calls) Parallel routines fft_scatter : 70.23s CPU 69.91s WALL ( 809127 calls) PWSCF : 10m24.14s CPU 10m56.68s WALL This run was terminated on: 12: 0: 6 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=