Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 2: 3 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: ./NiTe.save/ file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 49 35 10 1006 593 97 Max 50 36 11 1009 610 99 Sum 1767 1267 381 36255 21719 3521 bravais-lattice index = 14 lattice parameter (alat) = 13.4099 a.u. unit-cell volume = 592.4077 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 236.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.409854 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.850520 celldm(5)= 0.850520 celldm(6)= 0.850520 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.850520 0.525943 0.000000 ) a(3) = ( 0.850520 0.241729 0.467100 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.617135 -0.983967 ) b(2) = ( 0.000000 1.901348 -0.983967 ) b(3) = ( 0.000000 0.000000 2.140868 ) PseudoPot. # 1 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Te 6.00 127.60000 Te( 1.00) Ni 10.00 58.69340 Ni( 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= 314 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 2) = ( 0.0104167 -0.0168452 -0.0102497), wk = 0.0031847 k( 3) = ( 0.0208333 -0.0336903 -0.0204993), wk = 0.0031847 k( 4) = ( 0.0312500 -0.0505355 -0.0307490), wk = 0.0031847 k( 5) = ( 0.0416667 -0.0673806 -0.0409986), wk = 0.0031847 k( 6) = ( 0.0520833 -0.0842258 -0.0512483), wk = 0.0031847 k( 7) = ( 0.0625000 -0.1010709 -0.0614980), wk = 0.0031847 k( 8) = ( 0.0729167 -0.1179161 -0.0717476), wk = 0.0031847 k( 9) = ( 0.0833333 -0.1347612 -0.0819973), wk = 0.0031847 k( 10) = ( 0.0937500 -0.1516064 -0.0922469), wk = 0.0031847 k( 11) = ( 0.1041667 -0.1684515 -0.1024966), wk = 0.0031847 k( 12) = ( 0.1145833 -0.1852967 -0.1127462), wk = 0.0031847 k( 13) = ( 0.1250000 -0.2021418 -0.1229959), wk = 0.0031847 k( 14) = ( 0.1354167 -0.2189870 -0.1332456), wk = 0.0031847 k( 15) = ( 0.1458333 -0.2358321 -0.1434952), wk = 0.0031847 k( 16) = ( 0.1562500 -0.2526773 -0.1537449), wk = 0.0031847 k( 17) = ( 0.1666667 -0.2695224 -0.1639945), wk = 0.0031847 k( 18) = ( 0.1770833 -0.2863676 -0.1742442), wk = 0.0031847 k( 19) = ( 0.1875000 -0.3032127 -0.1844939), wk = 0.0031847 k( 20) = ( 0.1979167 -0.3200579 -0.1947435), wk = 0.0031847 k( 21) = ( 0.2083333 -0.3369030 -0.2049932), wk = 0.0031847 k( 22) = ( 0.2187500 -0.3537482 -0.2152428), wk = 0.0031847 k( 23) = ( 0.2291667 -0.3705933 -0.2254925), wk = 0.0031847 k( 24) = ( 0.2395833 -0.3874385 -0.2357421), wk = 0.0031847 k( 25) = ( 0.2500000 -0.4042836 -0.2459918), wk = 0.0031847 k( 26) = ( 0.2604167 -0.4211288 -0.2562415), wk = 0.0031847 k( 27) = ( 0.2708333 -0.4379739 -0.2664911), wk = 0.0031847 k( 28) = ( 0.2812500 -0.4548191 -0.2767408), wk = 0.0031847 k( 29) = ( 0.2916667 -0.4716642 -0.2869904), wk = 0.0031847 k( 30) = ( 0.3020833 -0.4885094 -0.2972401), wk = 0.0031847 k( 31) = ( 0.3125000 -0.5053545 -0.3074898), wk = 0.0031847 k( 32) = ( 0.3229167 -0.5221997 -0.3177394), wk = 0.0031847 k( 33) = ( 0.3333333 -0.5390448 -0.3279891), wk = 0.0031847 k( 34) = ( 0.3437500 -0.5558900 -0.3382387), wk = 0.0031847 k( 35) = ( 0.3541667 -0.5727352 -0.3484884), wk = 0.0031847 k( 36) = ( 0.3645833 -0.5895803 -0.3587381), wk = 0.0031847 k( 37) = ( 0.3750000 -0.6064255 -0.3689877), wk = 0.0031847 k( 38) = ( 0.3854167 -0.6232706 -0.3792374), wk = 0.0031847 k( 39) = ( 0.3958333 -0.6401157 -0.3894870), wk = 0.0031847 k( 40) = ( 0.4062500 -0.6569609 -0.3997367), wk = 0.0031847 k( 41) = ( 0.4166667 -0.6738061 -0.4099864), wk = 0.0031847 k( 42) = ( 0.4270833 -0.6906512 -0.4202360), wk = 0.0031847 k( 43) = ( 0.4375000 -0.7074964 -0.4304857), wk = 0.0031847 k( 44) = ( 0.4479167 -0.7243415 -0.4407353), wk = 0.0031847 k( 45) = ( 0.4583333 -0.7411867 -0.4509850), wk = 0.0031847 k( 46) = ( 0.4687500 -0.7580318 -0.4612346), wk = 0.0031847 k( 47) = ( 0.4791667 -0.7748770 -0.4714843), wk = 0.0031847 k( 48) = ( 0.4895833 -0.7917221 -0.4817340), wk = 0.0031847 k( 49) = ( 0.5000000 -0.8085673 -0.4919836), wk = 0.0031847 k( 50) = ( 0.5000000 -0.8085673 -0.4919836), wk = 0.0031847 k( 51) = ( 0.5000000 -0.7968351 -0.5112653), wk = 0.0031847 k( 52) = ( 0.5000000 -0.7851029 -0.5305470), wk = 0.0031847 k( 53) = ( 0.5000000 -0.7733707 -0.5498287), wk = 0.0031847 k( 54) = ( 0.5000000 -0.7616385 -0.5691103), wk = 0.0031847 k( 55) = ( 0.5000000 -0.7499063 -0.5883920), wk = 0.0031847 k( 56) = ( 0.5000000 -0.7381741 -0.6076737), wk = 0.0031847 k( 57) = ( 0.5000000 -0.7264419 -0.6269554), wk = 0.0031847 k( 58) = ( 0.5000000 -0.7147097 -0.6462370), wk = 0.0031847 k( 59) = ( 0.5000000 -0.7029775 -0.6655187), wk = 0.0031847 k( 60) = ( 0.5000000 -0.6912453 -0.6848004), wk = 0.0031847 k( 61) = ( 0.5000000 -0.6795131 -0.7040821), wk = 0.0031847 k( 62) = ( 0.5000000 -0.6677809 -0.7233638), wk = 0.0031847 k( 63) = ( 0.5000000 -0.6560487 -0.7426454), wk = 0.0031847 k( 64) = ( 0.5000000 -0.6443165 -0.7619271), wk = 0.0031847 k( 65) = ( 0.5000000 -0.6325843 -0.7812088), wk = 0.0031847 k( 66) = ( 0.5000000 -0.6208521 -0.8004905), wk = 0.0031847 k( 67) = ( 0.5000000 -0.6091199 -0.8197721), wk = 0.0031847 k( 68) = ( 0.5000000 -0.5973877 -0.8390538), wk = 0.0031847 k( 69) = ( 0.5000000 -0.5856555 -0.8583355), wk = 0.0031847 k( 70) = ( 0.5000000 -0.5739233 -0.8776172), wk = 0.0031847 k( 71) = ( 0.5000000 -0.5621912 -0.8968989), wk = 0.0031847 k( 72) = ( 0.5000000 -0.5504589 -0.9161806), wk = 0.0031847 k( 73) = ( 0.5000000 -0.5387267 -0.9354622), wk = 0.0031847 k( 74) = ( 0.5000000 -0.5269946 -0.9547439), wk = 0.0031847 k( 75) = ( 0.5000000 -0.5152624 -0.9740256), wk = 0.0031847 k( 76) = ( 0.5000000 -0.5035302 -0.9933073), wk = 0.0031847 k( 77) = ( 0.5000000 -0.4917980 -1.0125889), wk = 0.0031847 k( 78) = ( 0.5000000 -0.4800658 -1.0318706), wk = 0.0031847 k( 79) = ( 0.5000000 -0.4683336 -1.0511523), wk = 0.0031847 k( 80) = ( 0.5000000 -0.4566014 -1.0704340), wk = 0.0031847 k( 81) = ( 0.8148861 -0.3671065 -0.8975005), wk = 0.0031847 k( 82) = ( 0.8087119 -0.3571219 -0.8782070), wk = 0.0031847 k( 83) = ( 0.8025376 -0.3471374 -0.8589136), wk = 0.0031847 k( 84) = ( 0.7963634 -0.3371528 -0.8396201), wk = 0.0031847 k( 85) = ( 0.7901892 -0.3271682 -0.8203266), wk = 0.0031847 k( 86) = ( 0.7840149 -0.3171836 -0.8010331), wk = 0.0031847 k( 87) = ( 0.7778407 -0.3071991 -0.7817397), wk = 0.0031847 k( 88) = ( 0.7716665 -0.2972145 -0.7624462), wk = 0.0031847 k( 89) = ( 0.7654922 -0.2872299 -0.7431527), wk = 0.0031847 k( 90) = ( 0.7593180 -0.2772453 -0.7238592), wk = 0.0031847 k( 91) = ( 0.7531438 -0.2672608 -0.7045658), wk = 0.0031847 k( 92) = ( 0.7469695 -0.2572762 -0.6852723), wk = 0.0031847 k( 93) = ( 0.7407953 -0.2472916 -0.6659788), wk = 0.0031847 k( 94) = ( 0.7346210 -0.2373071 -0.6466853), wk = 0.0031847 k( 95) = ( 0.7284468 -0.2273225 -0.6273918), wk = 0.0031847 k( 96) = ( 0.7222726 -0.2173379 -0.6080984), wk = 0.0031847 k( 97) = ( 0.7160983 -0.2073533 -0.5888049), wk = 0.0031847 k( 98) = ( 0.7099241 -0.1973688 -0.5695114), wk = 0.0031847 k( 99) = ( 0.7037498 -0.1873842 -0.5502179), wk = 0.0031847 k( 100) = ( 0.6975756 -0.1773996 -0.5309245), wk = 0.0031847 k( 101) = ( 0.6914014 -0.1674150 -0.5116310), wk = 0.0031847 k( 102) = ( 0.6852271 -0.1574305 -0.4923375), wk = 0.0031847 k( 103) = ( 0.6790529 -0.1474459 -0.4730440), wk = 0.0031847 k( 104) = ( 0.6728787 -0.1374613 -0.4537506), wk = 0.0031847 k( 105) = ( 0.6667044 -0.1274768 -0.4344571), wk = 0.0031847 k( 106) = ( 0.6605302 -0.1174922 -0.4151636), wk = 0.0031847 k( 107) = ( 0.6543559 -0.1075076 -0.3958701), wk = 0.0031847 k( 108) = ( 0.6481817 -0.0975230 -0.3765767), wk = 0.0031847 k( 109) = ( 0.6420075 -0.0875385 -0.3572832), wk = 0.0031847 k( 110) = ( 0.6358332 -0.0775539 -0.3379897), wk = 0.0031847 k( 111) = ( 0.6296590 -0.0675693 -0.3186962), wk = 0.0031847 k( 112) = ( 0.6234848 -0.0575847 -0.2994028), wk = 0.0031847 k( 113) = ( 0.6173105 -0.0476002 -0.2801093), wk = 0.0031847 k( 114) = ( 0.6111363 -0.0376156 -0.2608158), wk = 0.0031847 k( 115) = ( 0.6049620 -0.0276310 -0.2415223), wk = 0.0031847 k( 116) = ( 0.5987878 -0.0176464 -0.2222289), wk = 0.0031847 k( 117) = ( 0.5926136 -0.0076619 -0.2029354), wk = 0.0031847 k( 118) = ( 0.5864393 0.0023227 -0.1836419), wk = 0.0031847 k( 119) = ( 0.5802651 0.0123073 -0.1643484), wk = 0.0031847 k( 120) = ( 0.5740909 0.0222918 -0.1450550), wk = 0.0031847 k( 121) = ( 0.5679166 0.0322764 -0.1257615), wk = 0.0031847 k( 122) = ( 0.5617424 0.0422610 -0.1064680), wk = 0.0031847 k( 123) = ( 0.5555681 0.0522456 -0.0871745), wk = 0.0031847 k( 124) = ( 0.5493939 0.0622301 -0.0678811), wk = 0.0031847 k( 125) = ( 0.5432197 0.0722147 -0.0485876), wk = 0.0031847 k( 126) = ( 0.5370454 0.0821993 -0.0292941), wk = 0.0031847 k( 127) = ( 0.5308712 0.0921838 -0.0100006), wk = 0.0031847 k( 128) = ( 0.5246970 0.1021684 0.0092928), wk = 0.0031847 k( 129) = ( 0.5185227 0.1121530 0.0285863), wk = 0.0031847 k( 130) = ( 0.5123485 0.1221376 0.0478798), wk = 0.0031847 k( 131) = ( 0.5061742 0.1321221 0.0671733), wk = 0.0031847 k( 132) = ( 0.5000000 0.1421067 0.0864667), wk = 0.0031847 k( 133) = ( 0.5000000 0.1421067 0.0864667), wk = 0.0031847 k( 134) = ( 0.4791667 0.1361856 0.0828640), wk = 0.0031847 k( 135) = ( 0.4583333 0.1302645 0.0792612), wk = 0.0031847 k( 136) = ( 0.4375000 0.1243434 0.0756584), wk = 0.0031847 k( 137) = ( 0.4166667 0.1184223 0.0720556), wk = 0.0031847 k( 138) = ( 0.3958333 0.1125012 0.0684528), wk = 0.0031847 k( 139) = ( 0.3750000 0.1065800 0.0648501), wk = 0.0031847 k( 140) = ( 0.3541667 0.1006589 0.0612473), wk = 0.0031847 k( 141) = ( 0.3333333 0.0947378 0.0576445), wk = 0.0031847 k( 142) = ( 0.3125000 0.0888167 0.0540417), wk = 0.0031847 k( 143) = ( 0.2916667 0.0828956 0.0504389), wk = 0.0031847 k( 144) = ( 0.2708333 0.0769745 0.0468362), wk = 0.0031847 k( 145) = ( 0.2500000 0.0710534 0.0432334), wk = 0.0031847 k( 146) = ( 0.2291667 0.0651322 0.0396306), wk = 0.0031847 k( 147) = ( 0.2083333 0.0592111 0.0360278), wk = 0.0031847 k( 148) = ( 0.1875000 0.0532900 0.0324250), wk = 0.0031847 k( 149) = ( 0.1666667 0.0473689 0.0288222), wk = 0.0031847 k( 150) = ( 0.1458333 0.0414478 0.0252195), wk = 0.0031847 k( 151) = ( 0.1250000 0.0355267 0.0216167), wk = 0.0031847 k( 152) = ( 0.1041667 0.0296056 0.0180139), wk = 0.0031847 k( 153) = ( 0.0833333 0.0236845 0.0144111), wk = 0.0031847 k( 154) = ( 0.0625000 0.0177633 0.0108083), wk = 0.0031847 k( 155) = ( 0.0416667 0.0118422 0.0072056), wk = 0.0031847 k( 156) = ( 0.0208333 0.0059211 0.0036028), wk = 0.0031847 k( 157) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 158) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 159) = ( 0.0061171 -0.0098922 -0.0191149), wk = 0.0031847 k( 160) = ( 0.0122342 -0.0197843 -0.0382298), wk = 0.0031847 k( 161) = ( 0.0183513 -0.0296765 -0.0573447), wk = 0.0031847 k( 162) = ( 0.0244683 -0.0395686 -0.0764596), wk = 0.0031847 k( 163) = ( 0.0305854 -0.0494608 -0.0955745), wk = 0.0031847 k( 164) = ( 0.0367025 -0.0593529 -0.1146894), wk = 0.0031847 k( 165) = ( 0.0428196 -0.0692451 -0.1338043), wk = 0.0031847 k( 166) = ( 0.0489367 -0.0791372 -0.1529192), wk = 0.0031847 k( 167) = ( 0.0550538 -0.0890294 -0.1720340), wk = 0.0031847 k( 168) = ( 0.0611709 -0.0989215 -0.1911489), wk = 0.0031847 k( 169) = ( 0.0672880 -0.1088137 -0.2102638), wk = 0.0031847 k( 170) = ( 0.0734051 -0.1187059 -0.2293787), wk = 0.0031847 k( 171) = ( 0.0795221 -0.1285980 -0.2484936), wk = 0.0031847 k( 172) = ( 0.0856392 -0.1384902 -0.2676085), wk = 0.0031847 k( 173) = ( 0.0917563 -0.1483823 -0.2867234), wk = 0.0031847 k( 174) = ( 0.0978734 -0.1582745 -0.3058383), wk = 0.0031847 k( 175) = ( 0.1039905 -0.1681666 -0.3249532), wk = 0.0031847 k( 176) = ( 0.1101076 -0.1780588 -0.3440681), wk = 0.0031847 k( 177) = ( 0.1162247 -0.1879509 -0.3631830), wk = 0.0031847 k( 178) = ( 0.1223418 -0.1978431 -0.3822978), wk = 0.0031847 k( 179) = ( 0.1284589 -0.2077352 -0.4014127), wk = 0.0031847 k( 180) = ( 0.1345759 -0.2176274 -0.4205276), wk = 0.0031847 k( 181) = ( 0.1406930 -0.2275196 -0.4396425), wk = 0.0031847 k( 182) = ( 0.1468101 -0.2374117 -0.4587574), wk = 0.0031847 k( 183) = ( 0.1529272 -0.2473039 -0.4778723), wk = 0.0031847 k( 184) = ( 0.1590443 -0.2571960 -0.4969872), wk = 0.0031847 k( 185) = ( 0.1651614 -0.2670882 -0.5161021), wk = 0.0031847 k( 186) = ( 0.1712785 -0.2769803 -0.5352170), wk = 0.0031847 k( 187) = ( 0.1773956 -0.2868725 -0.5543319), wk = 0.0031847 k( 188) = ( 0.1835126 -0.2967646 -0.5734468), wk = 0.0031847 k( 189) = ( 0.1896297 -0.3066568 -0.5925617), wk = 0.0031847 k( 190) = ( 0.1957468 -0.3165489 -0.6116766), wk = 0.0031847 k( 191) = ( 0.2018639 -0.3264411 -0.6307915), wk = 0.0031847 k( 192) = ( 0.2079810 -0.3363333 -0.6499064), wk = 0.0031847 k( 193) = ( 0.2140981 -0.3462254 -0.6690212), wk = 0.0031847 k( 194) = ( 0.2202152 -0.3561176 -0.6881361), wk = 0.0031847 k( 195) = ( 0.2263323 -0.3660097 -0.7072510), wk = 0.0031847 k( 196) = ( 0.2324493 -0.3759019 -0.7263659), wk = 0.0031847 k( 197) = ( 0.2385664 -0.3857940 -0.7454808), wk = 0.0031847 k( 198) = ( 0.2446835 -0.3956862 -0.7645957), wk = 0.0031847 k( 199) = ( 0.2508006 -0.4055783 -0.7837106), wk = 0.0031847 k( 200) = ( 0.2569177 -0.4154705 -0.8028255), wk = 0.0031847 k( 201) = ( 0.2630348 -0.4253626 -0.8219404), wk = 0.0031847 k( 202) = ( 0.2691519 -0.4352548 -0.8410553), wk = 0.0031847 k( 203) = ( 0.2752690 -0.4451470 -0.8601702), wk = 0.0031847 k( 204) = ( 0.2813861 -0.4550391 -0.8792851), wk = 0.0031847 k( 205) = ( 0.2875031 -0.4649313 -0.8984000), wk = 0.0031847 k( 206) = ( 0.2936202 -0.4748234 -0.9175148), wk = 0.0031847 k( 207) = ( 0.2997373 -0.4847156 -0.9366297), wk = 0.0031847 k( 208) = ( 0.3058544 -0.4946077 -0.9557446), wk = 0.0031847 k( 209) = ( 0.3119715 -0.5044999 -0.9748595), wk = 0.0031847 k( 210) = ( 0.3180886 -0.5143920 -0.9939744), wk = 0.0031847 k( 211) = ( 0.3242057 -0.5242842 -1.0130893), wk = 0.0031847 k( 212) = ( 0.3303228 -0.5341763 -1.0322042), wk = 0.0031847 k( 213) = ( 0.3364398 -0.5440685 -1.0513191), wk = 0.0031847 k( 214) = ( 0.3425569 -0.5539607 -1.0704340), wk = 0.0031847 k( 215) = ( 0.6574431 -0.4118539 -0.9839672), wk = 0.0031847 k( 216) = ( 0.6513876 -0.3905478 -0.9839672), wk = 0.0031847 k( 217) = ( 0.6453321 -0.3692416 -0.9839672), wk = 0.0031847 k( 218) = ( 0.6392766 -0.3479354 -0.9839672), wk = 0.0031847 k( 219) = ( 0.6332210 -0.3266292 -0.9839672), wk = 0.0031847 k( 220) = ( 0.6271655 -0.3053230 -0.9839672), wk = 0.0031847 k( 221) = ( 0.6211100 -0.2840169 -0.9839672), wk = 0.0031847 k( 222) = ( 0.6150545 -0.2627107 -0.9839672), wk = 0.0031847 k( 223) = ( 0.6089990 -0.2414045 -0.9839672), wk = 0.0031847 k( 224) = ( 0.6029435 -0.2200983 -0.9839672), wk = 0.0031847 k( 225) = ( 0.5968880 -0.1987922 -0.9839672), wk = 0.0031847 k( 226) = ( 0.5908325 -0.1774860 -0.9839672), wk = 0.0031847 k( 227) = ( 0.5847770 -0.1561798 -0.9839672), wk = 0.0031847 k( 228) = ( 0.5787215 -0.1348736 -0.9839672), wk = 0.0031847 k( 229) = ( 0.5726660 -0.1135674 -0.9839672), wk = 0.0031847 k( 230) = ( 0.5666105 -0.0922613 -0.9839672), wk = 0.0031847 k( 231) = ( 0.5605550 -0.0709551 -0.9839672), wk = 0.0031847 k( 232) = ( 0.5544995 -0.0496489 -0.9839672), wk = 0.0031847 k( 233) = ( 0.5484440 -0.0283427 -0.9839672), wk = 0.0031847 k( 234) = ( 0.5423885 -0.0070365 -0.9839672), wk = 0.0031847 k( 235) = ( 0.5363330 0.0142697 -0.9839672), wk = 0.0031847 k( 236) = ( 0.5302775 0.0355758 -0.9839672), wk = 0.0031847 k( 237) = ( 0.5242220 0.0568820 -0.9839672), wk = 0.0031847 k( 238) = ( 0.5181665 0.0781882 -0.9839672), wk = 0.0031847 k( 239) = ( 0.5121110 0.0994944 -0.9839672), wk = 0.0031847 k( 240) = ( 0.5060555 0.1208005 -0.9839672), wk = 0.0031847 k( 241) = ( 0.5000000 0.1421067 -0.9839672), wk = 0.0031847 k( 242) = ( 0.5000000 0.1421067 -0.9839672), wk = 0.0031847 k( 243) = ( 0.5174937 0.1470787 -0.9743598), wk = 0.0031847 k( 244) = ( 0.5349873 0.1520506 -0.9647524), wk = 0.0031847 k( 245) = ( 0.5524810 0.1570225 -0.9551450), wk = 0.0031847 k( 246) = ( 0.5699747 0.1619945 -0.9455376), wk = 0.0031847 k( 247) = ( 0.5874684 0.1669664 -0.9359302), wk = 0.0031847 k( 248) = ( 0.6049620 0.1719383 -0.9263227), wk = 0.0031847 k( 249) = ( 0.6224557 0.1769103 -0.9167153), wk = 0.0031847 k( 250) = ( 0.6399494 0.1818822 -0.9071079), wk = 0.0031847 k( 251) = ( 0.6574431 0.1868542 -0.8975005), wk = 0.0031847 k( 252) = ( 0.6574431 0.1868542 -0.8975005), wk = 0.0031847 k( 253) = ( 0.6539443 0.1858598 -0.8756346), wk = 0.0031847 k( 254) = ( 0.6504456 0.1848654 -0.8537686), wk = 0.0031847 k( 255) = ( 0.6469469 0.1838710 -0.8319027), wk = 0.0031847 k( 256) = ( 0.6434481 0.1828766 -0.8100367), wk = 0.0031847 k( 257) = ( 0.6399494 0.1818822 -0.7881708), wk = 0.0031847 k( 258) = ( 0.6364507 0.1808878 -0.7663049), wk = 0.0031847 k( 259) = ( 0.6329519 0.1798934 -0.7444389), wk = 0.0031847 k( 260) = ( 0.6294532 0.1788991 -0.7225730), wk = 0.0031847 k( 261) = ( 0.6259545 0.1779047 -0.7007071), wk = 0.0031847 k( 262) = ( 0.6224557 0.1769103 -0.6788411), wk = 0.0031847 k( 263) = ( 0.6189570 0.1759159 -0.6569752), wk = 0.0031847 k( 264) = ( 0.6154582 0.1749215 -0.6351092), wk = 0.0031847 k( 265) = ( 0.6119595 0.1739271 -0.6132433), wk = 0.0031847 k( 266) = ( 0.6084608 0.1729327 -0.5913774), wk = 0.0031847 k( 267) = ( 0.6049620 0.1719383 -0.5695114), wk = 0.0031847 k( 268) = ( 0.6014633 0.1709440 -0.5476455), wk = 0.0031847 k( 269) = ( 0.5979646 0.1699496 -0.5257795), wk = 0.0031847 k( 270) = ( 0.5944658 0.1689552 -0.5039136), wk = 0.0031847 k( 271) = ( 0.5909671 0.1679608 -0.4820477), wk = 0.0031847 k( 272) = ( 0.5874684 0.1669664 -0.4601817), wk = 0.0031847 k( 273) = ( 0.5839696 0.1659720 -0.4383158), wk = 0.0031847 k( 274) = ( 0.5804709 0.1649776 -0.4164499), wk = 0.0031847 k( 275) = ( 0.5769722 0.1639832 -0.3945839), wk = 0.0031847 k( 276) = ( 0.5734734 0.1629889 -0.3727180), wk = 0.0031847 k( 277) = ( 0.5699747 0.1619945 -0.3508520), wk = 0.0031847 k( 278) = ( 0.5664760 0.1610001 -0.3289861), wk = 0.0031847 k( 279) = ( 0.5629772 0.1600057 -0.3071201), wk = 0.0031847 k( 280) = ( 0.5594785 0.1590113 -0.2852542), wk = 0.0031847 k( 281) = ( 0.5559798 0.1580169 -0.2633883), wk = 0.0031847 k( 282) = ( 0.5524810 0.1570225 -0.2415223), wk = 0.0031847 k( 283) = ( 0.5489823 0.1560281 -0.2196564), wk = 0.0031847 k( 284) = ( 0.5454836 0.1550338 -0.1977905), wk = 0.0031847 k( 285) = ( 0.5419848 0.1540394 -0.1759245), wk = 0.0031847 k( 286) = ( 0.5384861 0.1530450 -0.1540586), wk = 0.0031847 k( 287) = ( 0.5349873 0.1520506 -0.1321926), wk = 0.0031847 k( 288) = ( 0.5314886 0.1510562 -0.1103267), wk = 0.0031847 k( 289) = ( 0.5279899 0.1500618 -0.0884608), wk = 0.0031847 k( 290) = ( 0.5244911 0.1490674 -0.0665948), wk = 0.0031847 k( 291) = ( 0.5209924 0.1480730 -0.0447289), wk = 0.0031847 k( 292) = ( 0.5174937 0.1470787 -0.0228630), wk = 0.0031847 k( 293) = ( 0.5139949 0.1460843 -0.0009970), wk = 0.0031847 k( 294) = ( 0.5104962 0.1450899 0.0208689), wk = 0.0031847 k( 295) = ( 0.5069975 0.1440955 0.0427349), wk = 0.0031847 k( 296) = ( 0.5034987 0.1431011 0.0646008), wk = 0.0031847 k( 297) = ( 0.5000000 0.1421067 0.0864667), wk = 0.0031847 k( 298) = ( 0.5000000 -0.8085673 -0.4919836), wk = 0.0031847 k( 299) = ( 0.5196804 -0.7996856 -0.4865794), wk = 0.0031847 k( 300) = ( 0.5393608 -0.7908039 -0.4811753), wk = 0.0031847 k( 301) = ( 0.5590411 -0.7819223 -0.4757711), wk = 0.0031847 k( 302) = ( 0.5787215 -0.7730406 -0.4703669), wk = 0.0031847 k( 303) = ( 0.5984019 -0.7641589 -0.4649628), wk = 0.0031847 k( 304) = ( 0.6180823 -0.7552773 -0.4595586), wk = 0.0031847 k( 305) = ( 0.6377627 -0.7463956 -0.4541544), wk = 0.0031847 k( 306) = ( 0.6574431 -0.7375139 -0.4487502), wk = 0.0031847 k( 307) = ( 0.6771234 -0.7286322 -0.4433461), wk = 0.0031847 k( 308) = ( 0.6968038 -0.7197506 -0.4379419), wk = 0.0031847 k( 309) = ( 0.7164842 -0.7108689 -0.4325377), wk = 0.0031847 k( 310) = ( 0.7361646 -0.7019872 -0.4271336), wk = 0.0031847 k( 311) = ( 0.7558450 -0.6931056 -0.4217294), wk = 0.0031847 k( 312) = ( 0.7755254 -0.6842239 -0.4163252), wk = 0.0031847 k( 313) = ( 0.7952057 -0.6753422 -0.4109211), wk = 0.0031847 k( 314) = ( 0.8148861 -0.6664605 -0.4055169), wk = 0.0031847 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 2) = ( 0.0104167 0.0000000 -0.0000000), wk = 0.0031847 k( 3) = ( 0.0208333 -0.0000000 -0.0000000), wk = 0.0031847 k( 4) = ( 0.0312500 0.0000000 -0.0000000), wk = 0.0031847 k( 5) = ( 0.0416667 -0.0000000 -0.0000000), wk = 0.0031847 k( 6) = ( 0.0520833 -0.0000000 -0.0000000), wk = 0.0031847 k( 7) = ( 0.0625000 0.0000000 -0.0000000), wk = 0.0031847 k( 8) = ( 0.0729167 -0.0000000 -0.0000000), wk = 0.0031847 k( 9) = ( 0.0833333 -0.0000000 -0.0000000), wk = 0.0031847 k( 10) = ( 0.0937500 0.0000000 -0.0000000), wk = 0.0031847 k( 11) = ( 0.1041667 0.0000000 0.0000000), wk = 0.0031847 k( 12) = ( 0.1145833 -0.0000000 -0.0000000), wk = 0.0031847 k( 13) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0031847 k( 14) = ( 0.1354167 -0.0000000 -0.0000000), wk = 0.0031847 k( 15) = ( 0.1458333 -0.0000000 -0.0000000), wk = 0.0031847 k( 16) = ( 0.1562500 -0.0000000 -0.0000000), wk = 0.0031847 k( 17) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0031847 k( 18) = ( 0.1770833 -0.0000000 -0.0000000), wk = 0.0031847 k( 19) = ( 0.1875000 0.0000000 -0.0000000), wk = 0.0031847 k( 20) = ( 0.1979167 0.0000000 -0.0000000), wk = 0.0031847 k( 21) = ( 0.2083333 0.0000000 -0.0000000), wk = 0.0031847 k( 22) = ( 0.2187500 0.0000000 0.0000000), wk = 0.0031847 k( 23) = ( 0.2291667 -0.0000000 -0.0000000), wk = 0.0031847 k( 24) = ( 0.2395833 -0.0000000 0.0000000), wk = 0.0031847 k( 25) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0031847 k( 26) = ( 0.2604167 -0.0000000 0.0000000), wk = 0.0031847 k( 27) = ( 0.2708333 -0.0000000 -0.0000000), wk = 0.0031847 k( 28) = ( 0.2812500 -0.0000000 0.0000000), wk = 0.0031847 k( 29) = ( 0.2916667 -0.0000000 -0.0000000), wk = 0.0031847 k( 30) = ( 0.3020833 -0.0000000 0.0000000), wk = 0.0031847 k( 31) = ( 0.3125000 -0.0000000 -0.0000000), wk = 0.0031847 k( 32) = ( 0.3229167 -0.0000000 -0.0000000), wk = 0.0031847 k( 33) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0031847 k( 34) = ( 0.3437500 -0.0000000 -0.0000000), wk = 0.0031847 k( 35) = ( 0.3541667 -0.0000000 -0.0000000), wk = 0.0031847 k( 36) = ( 0.3645833 0.0000000 -0.0000000), wk = 0.0031847 k( 37) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0031847 k( 38) = ( 0.3854167 -0.0000000 -0.0000000), wk = 0.0031847 k( 39) = ( 0.3958333 0.0000000 0.0000000), wk = 0.0031847 k( 40) = ( 0.4062500 -0.0000000 -0.0000000), wk = 0.0031847 k( 41) = ( 0.4166667 0.0000000 -0.0000000), wk = 0.0031847 k( 42) = ( 0.4270833 -0.0000000 -0.0000000), wk = 0.0031847 k( 43) = ( 0.4375000 0.0000000 0.0000000), wk = 0.0031847 k( 44) = ( 0.4479167 -0.0000000 -0.0000000), wk = 0.0031847 k( 45) = ( 0.4583333 -0.0000000 0.0000000), wk = 0.0031847 k( 46) = ( 0.4687500 -0.0000000 -0.0000000), wk = 0.0031847 k( 47) = ( 0.4791667 -0.0000000 -0.0000000), wk = 0.0031847 k( 48) = ( 0.4895833 -0.0000000 -0.0000000), wk = 0.0031847 k( 49) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0031847 k( 50) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0031847 k( 51) = ( 0.5000000 0.0061705 -0.0061705), wk = 0.0031847 k( 52) = ( 0.5000000 0.0123409 -0.0123409), wk = 0.0031847 k( 53) = ( 0.5000000 0.0185114 -0.0185114), wk = 0.0031847 k( 54) = ( 0.5000000 0.0246818 -0.0246819), wk = 0.0031847 k( 55) = ( 0.5000000 0.0308523 -0.0308523), wk = 0.0031847 k( 56) = ( 0.5000000 0.0370228 -0.0370228), wk = 0.0031847 k( 57) = ( 0.5000000 0.0431932 -0.0431932), wk = 0.0031847 k( 58) = ( 0.5000000 0.0493637 -0.0493637), wk = 0.0031847 k( 59) = ( 0.5000000 0.0555342 -0.0555342), wk = 0.0031847 k( 60) = ( 0.5000000 0.0617046 -0.0617046), wk = 0.0031847 k( 61) = ( 0.5000000 0.0678751 -0.0678751), wk = 0.0031847 k( 62) = ( 0.5000000 0.0740456 -0.0740456), wk = 0.0031847 k( 63) = ( 0.5000000 0.0802160 -0.0802160), wk = 0.0031847 k( 64) = ( 0.5000000 0.0863865 -0.0863865), wk = 0.0031847 k( 65) = ( 0.5000000 0.0925569 -0.0925569), wk = 0.0031847 k( 66) = ( 0.5000000 0.0987274 -0.0987274), wk = 0.0031847 k( 67) = ( 0.5000000 0.1048979 -0.1048979), wk = 0.0031847 k( 68) = ( 0.5000000 0.1110683 -0.1110683), wk = 0.0031847 k( 69) = ( 0.5000000 0.1172388 -0.1172388), wk = 0.0031847 k( 70) = ( 0.5000000 0.1234092 -0.1234093), wk = 0.0031847 k( 71) = ( 0.5000000 0.1295797 -0.1295797), wk = 0.0031847 k( 72) = ( 0.5000000 0.1357502 -0.1357502), wk = 0.0031847 k( 73) = ( 0.5000000 0.1419206 -0.1419206), wk = 0.0031847 k( 74) = ( 0.5000000 0.1480911 -0.1480911), wk = 0.0031847 k( 75) = ( 0.5000000 0.1542616 -0.1542616), wk = 0.0031847 k( 76) = ( 0.5000000 0.1604320 -0.1604320), wk = 0.0031847 k( 77) = ( 0.5000000 0.1666025 -0.1666025), wk = 0.0031847 k( 78) = ( 0.5000000 0.1727729 -0.1727730), wk = 0.0031847 k( 79) = ( 0.5000000 0.1789434 -0.1789434), wk = 0.0031847 k( 80) = ( 0.5000000 0.1851139 -0.1851139), wk = 0.0031847 k( 81) = ( 0.8148861 0.5000000 0.1851139), wk = 0.0031847 k( 82) = ( 0.8087119 0.5000000 0.1912881), wk = 0.0031847 k( 83) = ( 0.8025376 0.5000000 0.1974623), wk = 0.0031847 k( 84) = ( 0.7963634 0.5000000 0.2036366), wk = 0.0031847 k( 85) = ( 0.7901892 0.5000000 0.2098108), wk = 0.0031847 k( 86) = ( 0.7840149 0.5000000 0.2159851), wk = 0.0031847 k( 87) = ( 0.7778407 0.5000000 0.2221593), wk = 0.0031847 k( 88) = ( 0.7716665 0.5000000 0.2283335), wk = 0.0031847 k( 89) = ( 0.7654922 0.5000000 0.2345078), wk = 0.0031847 k( 90) = ( 0.7593180 0.5000000 0.2406820), wk = 0.0031847 k( 91) = ( 0.7531438 0.5000000 0.2468562), wk = 0.0031847 k( 92) = ( 0.7469695 0.5000000 0.2530305), wk = 0.0031847 k( 93) = ( 0.7407953 0.5000000 0.2592047), wk = 0.0031847 k( 94) = ( 0.7346210 0.5000000 0.2653790), wk = 0.0031847 k( 95) = ( 0.7284468 0.5000000 0.2715532), wk = 0.0031847 k( 96) = ( 0.7222726 0.5000000 0.2777274), wk = 0.0031847 k( 97) = ( 0.7160983 0.5000000 0.2839017), wk = 0.0031847 k( 98) = ( 0.7099241 0.5000000 0.2900759), wk = 0.0031847 k( 99) = ( 0.7037498 0.5000000 0.2962502), wk = 0.0031847 k( 100) = ( 0.6975756 0.5000000 0.3024244), wk = 0.0031847 k( 101) = ( 0.6914014 0.5000000 0.3085986), wk = 0.0031847 k( 102) = ( 0.6852271 0.5000000 0.3147729), wk = 0.0031847 k( 103) = ( 0.6790529 0.5000000 0.3209471), wk = 0.0031847 k( 104) = ( 0.6728787 0.5000000 0.3271213), wk = 0.0031847 k( 105) = ( 0.6667044 0.5000000 0.3332956), wk = 0.0031847 k( 106) = ( 0.6605302 0.5000000 0.3394698), wk = 0.0031847 k( 107) = ( 0.6543559 0.5000000 0.3456441), wk = 0.0031847 k( 108) = ( 0.6481817 0.5000000 0.3518183), wk = 0.0031847 k( 109) = ( 0.6420075 0.5000000 0.3579925), wk = 0.0031847 k( 110) = ( 0.6358332 0.5000000 0.3641668), wk = 0.0031847 k( 111) = ( 0.6296590 0.5000000 0.3703410), wk = 0.0031847 k( 112) = ( 0.6234848 0.5000000 0.3765152), wk = 0.0031847 k( 113) = ( 0.6173105 0.5000000 0.3826895), wk = 0.0031847 k( 114) = ( 0.6111363 0.5000000 0.3888637), wk = 0.0031847 k( 115) = ( 0.6049620 0.5000000 0.3950380), wk = 0.0031847 k( 116) = ( 0.5987878 0.5000000 0.4012122), wk = 0.0031847 k( 117) = ( 0.5926136 0.5000000 0.4073864), wk = 0.0031847 k( 118) = ( 0.5864393 0.5000000 0.4135607), wk = 0.0031847 k( 119) = ( 0.5802651 0.5000000 0.4197349), wk = 0.0031847 k( 120) = ( 0.5740909 0.5000000 0.4259091), wk = 0.0031847 k( 121) = ( 0.5679166 0.5000000 0.4320834), wk = 0.0031847 k( 122) = ( 0.5617424 0.5000000 0.4382576), wk = 0.0031847 k( 123) = ( 0.5555681 0.5000000 0.4444319), wk = 0.0031847 k( 124) = ( 0.5493939 0.5000000 0.4506061), wk = 0.0031847 k( 125) = ( 0.5432197 0.5000000 0.4567803), wk = 0.0031847 k( 126) = ( 0.5370454 0.5000000 0.4629546), wk = 0.0031847 k( 127) = ( 0.5308712 0.5000000 0.4691288), wk = 0.0031847 k( 128) = ( 0.5246970 0.5000000 0.4753030), wk = 0.0031847 k( 129) = ( 0.5185227 0.5000000 0.4814773), wk = 0.0031847 k( 130) = ( 0.5123485 0.5000000 0.4876515), wk = 0.0031847 k( 131) = ( 0.5061742 0.5000000 0.4938258), wk = 0.0031847 k( 132) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031847 k( 133) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031847 k( 134) = ( 0.4791667 0.4791667 0.4791667), wk = 0.0031847 k( 135) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0031847 k( 136) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0031847 k( 137) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0031847 k( 138) = ( 0.3958333 0.3958333 0.3958333), wk = 0.0031847 k( 139) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0031847 k( 140) = ( 0.3541667 0.3541667 0.3541667), wk = 0.0031847 k( 141) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0031847 k( 142) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0031847 k( 143) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0031847 k( 144) = ( 0.2708333 0.2708333 0.2708333), wk = 0.0031847 k( 145) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031847 k( 146) = ( 0.2291667 0.2291667 0.2291667), wk = 0.0031847 k( 147) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0031847 k( 148) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0031847 k( 149) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0031847 k( 150) = ( 0.1458333 0.1458333 0.1458333), wk = 0.0031847 k( 151) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0031847 k( 152) = ( 0.1041667 0.1041667 0.1041667), wk = 0.0031847 k( 153) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0031847 k( 154) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0031847 k( 155) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0031847 k( 156) = ( 0.0208333 0.0208333 0.0208333), wk = 0.0031847 k( 157) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 158) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 159) = ( 0.0061171 0.0000000 -0.0061171), wk = 0.0031847 k( 160) = ( 0.0122342 0.0000000 -0.0122342), wk = 0.0031847 k( 161) = ( 0.0183513 -0.0000000 -0.0183513), wk = 0.0031847 k( 162) = ( 0.0244683 -0.0000000 -0.0244683), wk = 0.0031847 k( 163) = ( 0.0305854 0.0000000 -0.0305854), wk = 0.0031847 k( 164) = ( 0.0367025 -0.0000000 -0.0367025), wk = 0.0031847 k( 165) = ( 0.0428196 -0.0000000 -0.0428196), wk = 0.0031847 k( 166) = ( 0.0489367 -0.0000000 -0.0489367), wk = 0.0031847 k( 167) = ( 0.0550538 -0.0000000 -0.0550538), wk = 0.0031847 k( 168) = ( 0.0611709 0.0000000 -0.0611709), wk = 0.0031847 k( 169) = ( 0.0672880 -0.0000000 -0.0672880), wk = 0.0031847 k( 170) = ( 0.0734051 -0.0000000 -0.0734051), wk = 0.0031847 k( 171) = ( 0.0795221 -0.0000000 -0.0795221), wk = 0.0031847 k( 172) = ( 0.0856392 -0.0000000 -0.0856392), wk = 0.0031847 k( 173) = ( 0.0917563 0.0000000 -0.0917563), wk = 0.0031847 k( 174) = ( 0.0978734 -0.0000000 -0.0978734), wk = 0.0031847 k( 175) = ( 0.1039905 0.0000000 -0.1039905), wk = 0.0031847 k( 176) = ( 0.1101076 0.0000000 -0.1101076), wk = 0.0031847 k( 177) = ( 0.1162247 0.0000000 -0.1162247), wk = 0.0031847 k( 178) = ( 0.1223418 0.0000000 -0.1223418), wk = 0.0031847 k( 179) = ( 0.1284589 0.0000000 -0.1284589), wk = 0.0031847 k( 180) = ( 0.1345759 -0.0000000 -0.1345759), wk = 0.0031847 k( 181) = ( 0.1406930 -0.0000000 -0.1406930), wk = 0.0031847 k( 182) = ( 0.1468101 -0.0000000 -0.1468101), wk = 0.0031847 k( 183) = ( 0.1529272 -0.0000000 -0.1529272), wk = 0.0031847 k( 184) = ( 0.1590443 -0.0000000 -0.1590443), wk = 0.0031847 k( 185) = ( 0.1651614 0.0000000 -0.1651614), wk = 0.0031847 k( 186) = ( 0.1712785 0.0000000 -0.1712785), wk = 0.0031847 k( 187) = ( 0.1773956 -0.0000000 -0.1773956), wk = 0.0031847 k( 188) = ( 0.1835126 -0.0000000 -0.1835126), wk = 0.0031847 k( 189) = ( 0.1896297 -0.0000000 -0.1896297), wk = 0.0031847 k( 190) = ( 0.1957468 -0.0000000 -0.1957468), wk = 0.0031847 k( 191) = ( 0.2018639 -0.0000000 -0.2018639), wk = 0.0031847 k( 192) = ( 0.2079810 0.0000000 -0.2079810), wk = 0.0031847 k( 193) = ( 0.2140981 0.0000000 -0.2140981), wk = 0.0031847 k( 194) = ( 0.2202152 -0.0000000 -0.2202152), wk = 0.0031847 k( 195) = ( 0.2263323 -0.0000000 -0.2263323), wk = 0.0031847 k( 196) = ( 0.2324493 -0.0000000 -0.2324493), wk = 0.0031847 k( 197) = ( 0.2385664 -0.0000000 -0.2385664), wk = 0.0031847 k( 198) = ( 0.2446835 -0.0000000 -0.2446835), wk = 0.0031847 k( 199) = ( 0.2508006 -0.0000000 -0.2508006), wk = 0.0031847 k( 200) = ( 0.2569177 0.0000000 -0.2569177), wk = 0.0031847 k( 201) = ( 0.2630348 -0.0000000 -0.2630348), wk = 0.0031847 k( 202) = ( 0.2691519 -0.0000000 -0.2691519), wk = 0.0031847 k( 203) = ( 0.2752690 -0.0000000 -0.2752690), wk = 0.0031847 k( 204) = ( 0.2813861 -0.0000000 -0.2813861), wk = 0.0031847 k( 205) = ( 0.2875031 -0.0000000 -0.2875031), wk = 0.0031847 k( 206) = ( 0.2936202 -0.0000000 -0.2936202), wk = 0.0031847 k( 207) = ( 0.2997373 -0.0000000 -0.2997373), wk = 0.0031847 k( 208) = ( 0.3058544 -0.0000000 -0.3058544), wk = 0.0031847 k( 209) = ( 0.3119715 -0.0000000 -0.3119715), wk = 0.0031847 k( 210) = ( 0.3180886 -0.0000000 -0.3180886), wk = 0.0031847 k( 211) = ( 0.3242057 0.0000000 -0.3242057), wk = 0.0031847 k( 212) = ( 0.3303228 0.0000000 -0.3303228), wk = 0.0031847 k( 213) = ( 0.3364398 0.0000000 -0.3364398), wk = 0.0031847 k( 214) = ( 0.3425569 0.0000000 -0.3425569), wk = 0.0031847 k( 215) = ( 0.6574431 0.3425569 -0.0000000), wk = 0.0031847 k( 216) = ( 0.6513876 0.3486124 -0.0000000), wk = 0.0031847 k( 217) = ( 0.6453321 0.3546679 -0.0000000), wk = 0.0031847 k( 218) = ( 0.6392766 0.3607234 -0.0000000), wk = 0.0031847 k( 219) = ( 0.6332210 0.3667789 -0.0000000), wk = 0.0031847 k( 220) = ( 0.6271655 0.3728344 -0.0000000), wk = 0.0031847 k( 221) = ( 0.6211100 0.3788899 0.0000000), wk = 0.0031847 k( 222) = ( 0.6150545 0.3849455 0.0000000), wk = 0.0031847 k( 223) = ( 0.6089990 0.3910010 -0.0000000), wk = 0.0031847 k( 224) = ( 0.6029435 0.3970565 -0.0000000), wk = 0.0031847 k( 225) = ( 0.5968880 0.4031120 -0.0000000), wk = 0.0031847 k( 226) = ( 0.5908325 0.4091675 -0.0000000), wk = 0.0031847 k( 227) = ( 0.5847770 0.4152230 -0.0000000), wk = 0.0031847 k( 228) = ( 0.5787215 0.4212785 -0.0000000), wk = 0.0031847 k( 229) = ( 0.5726660 0.4273340 -0.0000000), wk = 0.0031847 k( 230) = ( 0.5666105 0.4333895 -0.0000000), wk = 0.0031847 k( 231) = ( 0.5605550 0.4394450 -0.0000000), wk = 0.0031847 k( 232) = ( 0.5544995 0.4455005 -0.0000000), wk = 0.0031847 k( 233) = ( 0.5484440 0.4515560 -0.0000000), wk = 0.0031847 k( 234) = ( 0.5423885 0.4576115 -0.0000000), wk = 0.0031847 k( 235) = ( 0.5363330 0.4636670 0.0000000), wk = 0.0031847 k( 236) = ( 0.5302775 0.4697225 -0.0000000), wk = 0.0031847 k( 237) = ( 0.5242220 0.4757780 -0.0000000), wk = 0.0031847 k( 238) = ( 0.5181665 0.4818335 -0.0000000), wk = 0.0031847 k( 239) = ( 0.5121110 0.4878890 -0.0000000), wk = 0.0031847 k( 240) = ( 0.5060555 0.4939445 -0.0000000), wk = 0.0031847 k( 241) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031847 k( 242) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031847 k( 243) = ( 0.5174937 0.5174937 0.0205682), wk = 0.0031847 k( 244) = ( 0.5349873 0.5349873 0.0411364), wk = 0.0031847 k( 245) = ( 0.5524810 0.5524810 0.0617046), wk = 0.0031847 k( 246) = ( 0.5699747 0.5699747 0.0822728), wk = 0.0031847 k( 247) = ( 0.5874684 0.5874684 0.1028410), wk = 0.0031847 k( 248) = ( 0.6049620 0.6049620 0.1234092), wk = 0.0031847 k( 249) = ( 0.6224557 0.6224557 0.1439775), wk = 0.0031847 k( 250) = ( 0.6399494 0.6399494 0.1645457), wk = 0.0031847 k( 251) = ( 0.6574431 0.6574431 0.1851139), wk = 0.0031847 k( 252) = ( 0.6574431 0.6574431 0.1851139), wk = 0.0031847 k( 253) = ( 0.6539443 0.6539443 0.1921113), wk = 0.0031847 k( 254) = ( 0.6504456 0.6504456 0.1991088), wk = 0.0031847 k( 255) = ( 0.6469469 0.6469469 0.2061063), wk = 0.0031847 k( 256) = ( 0.6434481 0.6434481 0.2131038), wk = 0.0031847 k( 257) = ( 0.6399494 0.6399494 0.2201012), wk = 0.0031847 k( 258) = ( 0.6364507 0.6364507 0.2270987), wk = 0.0031847 k( 259) = ( 0.6329519 0.6329519 0.2340962), wk = 0.0031847 k( 260) = ( 0.6294532 0.6294532 0.2410936), wk = 0.0031847 k( 261) = ( 0.6259545 0.6259545 0.2480911), wk = 0.0031847 k( 262) = ( 0.6224557 0.6224557 0.2550886), wk = 0.0031847 k( 263) = ( 0.6189570 0.6189570 0.2620860), wk = 0.0031847 k( 264) = ( 0.6154582 0.6154582 0.2690835), wk = 0.0031847 k( 265) = ( 0.6119595 0.6119595 0.2760810), wk = 0.0031847 k( 266) = ( 0.6084608 0.6084608 0.2830784), wk = 0.0031847 k( 267) = ( 0.6049620 0.6049620 0.2900759), wk = 0.0031847 k( 268) = ( 0.6014633 0.6014633 0.2970734), wk = 0.0031847 k( 269) = ( 0.5979646 0.5979646 0.3040709), wk = 0.0031847 k( 270) = ( 0.5944658 0.5944658 0.3110683), wk = 0.0031847 k( 271) = ( 0.5909671 0.5909671 0.3180658), wk = 0.0031847 k( 272) = ( 0.5874684 0.5874684 0.3250633), wk = 0.0031847 k( 273) = ( 0.5839696 0.5839696 0.3320607), wk = 0.0031847 k( 274) = ( 0.5804709 0.5804709 0.3390582), wk = 0.0031847 k( 275) = ( 0.5769722 0.5769722 0.3460557), wk = 0.0031847 k( 276) = ( 0.5734734 0.5734734 0.3530531), wk = 0.0031847 k( 277) = ( 0.5699747 0.5699747 0.3600506), wk = 0.0031847 k( 278) = ( 0.5664760 0.5664760 0.3670481), wk = 0.0031847 k( 279) = ( 0.5629772 0.5629772 0.3740455), wk = 0.0031847 k( 280) = ( 0.5594785 0.5594785 0.3810430), wk = 0.0031847 k( 281) = ( 0.5559798 0.5559798 0.3880405), wk = 0.0031847 k( 282) = ( 0.5524810 0.5524810 0.3950380), wk = 0.0031847 k( 283) = ( 0.5489823 0.5489823 0.4020354), wk = 0.0031847 k( 284) = ( 0.5454836 0.5454835 0.4090329), wk = 0.0031847 k( 285) = ( 0.5419848 0.5419848 0.4160304), wk = 0.0031847 k( 286) = ( 0.5384861 0.5384861 0.4230278), wk = 0.0031847 k( 287) = ( 0.5349873 0.5349873 0.4300253), wk = 0.0031847 k( 288) = ( 0.5314886 0.5314886 0.4370228), wk = 0.0031847 k( 289) = ( 0.5279899 0.5279899 0.4440202), wk = 0.0031847 k( 290) = ( 0.5244911 0.5244911 0.4510177), wk = 0.0031847 k( 291) = ( 0.5209924 0.5209924 0.4580152), wk = 0.0031847 k( 292) = ( 0.5174937 0.5174937 0.4650126), wk = 0.0031847 k( 293) = ( 0.5139949 0.5139949 0.4720101), wk = 0.0031847 k( 294) = ( 0.5104962 0.5104962 0.4790076), wk = 0.0031847 k( 295) = ( 0.5069975 0.5069975 0.4860051), wk = 0.0031847 k( 296) = ( 0.5034987 0.5034987 0.4930025), wk = 0.0031847 k( 297) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031847 k( 298) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0031847 k( 299) = ( 0.5196804 0.0214098 0.0214098), wk = 0.0031847 k( 300) = ( 0.5393608 0.0428196 0.0428196), wk = 0.0031847 k( 301) = ( 0.5590411 0.0642294 0.0642294), wk = 0.0031847 k( 302) = ( 0.5787215 0.0856392 0.0856392), wk = 0.0031847 k( 303) = ( 0.5984019 0.1070490 0.1070490), wk = 0.0031847 k( 304) = ( 0.6180823 0.1284588 0.1284588), wk = 0.0031847 k( 305) = ( 0.6377627 0.1498687 0.1498687), wk = 0.0031847 k( 306) = ( 0.6574431 0.1712785 0.1712785), wk = 0.0031847 k( 307) = ( 0.6771234 0.1926883 0.1926883), wk = 0.0031847 k( 308) = ( 0.6968038 0.2140981 0.2140981), wk = 0.0031847 k( 309) = ( 0.7164842 0.2355079 0.2355079), wk = 0.0031847 k( 310) = ( 0.7361646 0.2569177 0.2569177), wk = 0.0031847 k( 311) = ( 0.7558450 0.2783275 0.2783275), wk = 0.0031847 k( 312) = ( 0.7755254 0.2997373 0.2997373), wk = 0.0031847 k( 313) = ( 0.7952057 0.3211471 0.3211471), wk = 0.0031847 k( 314) = ( 0.8148861 0.3425569 0.3425569), wk = 0.0031847 Dense grid: 36255 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 21719 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 148, 40) NL pseudopotentials 0.15 Mb ( 74, 136) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.01 Mb ( 1008) G-vector shells 0.01 Mb ( 832) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.36 Mb ( 148, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.17 Mb ( 136, 2, 40) The potential is recalculated from file : ./NiTe.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.4 secs Computing kpt #: 2 total cpu time spent up to now is 3.8 secs Computing kpt #: 3 total cpu time spent up to now is 4.3 secs Computing kpt #: 4 total cpu time spent up to now is 4.7 secs Computing kpt #: 5 total cpu time spent up to now is 5.2 secs Computing kpt #: 6 total cpu time spent up to now is 5.6 secs Computing kpt #: 7 total cpu time spent up to now is 6.1 secs Computing kpt #: 8 total cpu time spent up to now is 6.6 secs Computing kpt #: 9 total cpu time spent up to now is 7.0 secs Computing kpt #: 10 total cpu time spent up to now is 7.5 secs Computing kpt #: 11 total cpu time spent up to now is 8.0 secs Computing kpt #: 12 total cpu time spent up to now is 8.4 secs Computing kpt #: 13 total cpu time spent up to now is 8.9 secs Computing kpt #: 14 total cpu time spent up to now is 9.4 secs Computing kpt #: 15 total cpu time spent up to now is 9.9 secs Computing kpt #: 16 total cpu time spent up to now is 10.3 secs Computing kpt #: 17 total cpu time spent up to now is 10.8 secs Computing kpt #: 18 total cpu time spent up to now is 11.3 secs Computing kpt #: 19 total cpu time spent up to now is 11.7 secs Computing kpt #: 20 total cpu time spent up to now is 12.2 secs Computing kpt #: 21 total cpu time spent up to now is 12.7 secs Computing kpt #: 22 total cpu time spent up to now is 13.1 secs Computing kpt #: 23 total cpu time spent up to now is 13.6 secs Computing kpt #: 24 total cpu time spent up to now is 14.0 secs Computing kpt #: 25 total cpu time spent up to now is 14.5 secs Computing kpt #: 26 total cpu time spent up to now is 14.9 secs Computing kpt #: 27 total cpu time spent up to now is 15.4 secs Computing kpt #: 28 total cpu time spent up to now is 15.8 secs Computing kpt #: 29 total cpu time spent up to now is 16.3 secs Computing kpt #: 30 total cpu time spent up to now is 16.8 secs Computing kpt #: 31 total cpu time spent up to now is 17.2 secs Computing kpt #: 32 total cpu time spent up to now is 17.7 secs Computing kpt #: 33 total cpu time spent up to now is 18.1 secs Computing kpt #: 34 total cpu time spent up to now is 18.6 secs Computing kpt #: 35 total cpu time spent up to now is 19.0 secs Computing kpt #: 36 total cpu time spent up to now is 19.5 secs Computing kpt #: 37 total cpu time spent up to now is 19.9 secs Computing kpt #: 38 total cpu time spent up to now is 20.4 secs Computing kpt #: 39 total cpu time spent up to now is 20.8 secs Computing kpt #: 40 total cpu time spent up to now is 21.3 secs Computing kpt #: 41 total cpu time spent up to now is 21.8 secs Computing kpt #: 42 total cpu time spent up to now is 22.2 secs Computing kpt #: 43 total cpu time spent up to now is 22.7 secs Computing kpt #: 44 total cpu time spent up to now is 23.1 secs Computing kpt #: 45 total cpu time spent up to now is 23.5 secs Computing kpt #: 46 total cpu time spent up to now is 24.0 secs Computing kpt #: 47 total cpu time spent up to now is 24.4 secs Computing kpt #: 48 total cpu time spent up to now is 24.9 secs Computing kpt #: 49 total cpu time spent up to now is 25.3 secs Computing kpt #: 50 total cpu time spent up to now is 25.8 secs Computing kpt #: 51 total cpu time spent up to now is 26.2 secs Computing kpt #: 52 total cpu time spent up to now is 26.7 secs Computing kpt #: 53 total cpu time spent up to now is 27.1 secs Computing kpt #: 54 total cpu time spent up to now is 27.6 secs Computing kpt #: 55 total cpu time spent up to now is 28.1 secs Computing kpt #: 56 total cpu time spent up to now is 28.5 secs Computing kpt #: 57 total cpu time spent up to now is 29.0 secs Computing kpt #: 58 total cpu time spent up to now is 29.5 secs Computing kpt #: 59 total cpu time spent up to now is 30.0 secs Computing kpt #: 60 total cpu time spent up to now is 30.5 secs Computing kpt #: 61 total cpu time spent up to now is 31.0 secs Computing kpt #: 62 total cpu time spent up to now is 31.6 secs Computing kpt #: 63 total cpu time spent up to now is 32.1 secs Computing kpt #: 64 total cpu time spent up to now is 32.6 secs Computing kpt #: 65 total cpu time spent up to now is 33.1 secs Computing kpt #: 66 total cpu time spent up to now is 33.6 secs Computing kpt #: 67 total cpu time spent up to now is 34.1 secs Computing kpt #: 68 total cpu time spent up to now is 34.6 secs Computing kpt #: 69 total cpu time spent up to now is 35.0 secs Computing kpt #: 70 total cpu time spent up to now is 35.5 secs Computing kpt #: 71 total cpu time spent up to now is 35.9 secs Computing kpt #: 72 total cpu time spent up to now is 36.3 secs Computing kpt #: 73 total cpu time spent up to now is 36.8 secs Computing kpt #: 74 total cpu time spent up to now is 37.2 secs Computing kpt #: 75 total cpu time spent up to now is 37.6 secs Computing kpt #: 76 total cpu time spent up to now is 38.0 secs Computing kpt #: 77 total cpu time spent up to now is 38.4 secs Computing kpt #: 78 total cpu time spent up to now is 38.9 secs Computing kpt #: 79 total cpu time spent up to now is 39.3 secs Computing kpt #: 80 total cpu time spent up to now is 39.7 secs Computing kpt #: 81 total cpu time spent up to now is 40.1 secs Computing kpt #: 82 total cpu time spent up to now is 40.5 secs Computing kpt #: 83 total cpu time spent up to now is 41.4 secs Computing kpt #: 84 total cpu time spent up to now is 41.8 secs Computing kpt #: 85 total cpu time spent up to now is 42.2 secs Computing kpt #: 86 total cpu time spent up to now is 42.6 secs Computing kpt #: 87 total cpu time spent up to now is 43.0 secs Computing kpt #: 88 total cpu time spent up to now is 43.4 secs Computing kpt #: 89 total cpu time spent up to now is 43.8 secs Computing kpt #: 90 total cpu time spent up to now is 44.2 secs Computing kpt #: 91 total cpu time spent up to now is 44.6 secs Computing kpt #: 92 total cpu time spent up to now is 45.0 secs Computing kpt #: 93 total cpu time spent up to now is 45.4 secs Computing kpt #: 94 total cpu time spent up to now is 45.8 secs Computing kpt #: 95 total cpu time spent up to now is 46.2 secs Computing kpt #: 96 total cpu time spent up to now is 46.6 secs Computing kpt #: 97 total cpu time spent up to now is 47.1 secs Computing kpt #: 98 total cpu time spent up to now is 47.5 secs Computing kpt #: 99 total cpu time spent up to now is 47.9 secs Computing kpt #: 100 total cpu time spent up to now is 48.3 secs Computing kpt #: 101 total cpu time spent up to now is 48.7 secs Computing kpt #: 102 total cpu time spent up to now is 49.1 secs Computing kpt #: 103 total cpu time spent up to now is 49.6 secs Computing kpt #: 104 total cpu time spent up to now is 50.0 secs Computing kpt #: 105 total cpu time spent up to now is 50.4 secs Computing kpt #: 106 total cpu time spent up to now is 50.9 secs Computing kpt #: 107 total cpu time spent up to now is 51.3 secs Computing kpt #: 108 total cpu time spent up to now is 51.7 secs Computing kpt #: 109 total cpu time spent up to now is 52.2 secs Computing kpt #: 110 total cpu time spent up to now is 52.6 secs Computing kpt #: 111 total cpu time spent up to now is 53.1 secs Computing kpt #: 112 total cpu time spent up to now is 53.5 secs Computing kpt #: 113 total cpu time spent up to now is 54.0 secs Computing kpt #: 114 total cpu time spent up to now is 54.4 secs Computing kpt #: 115 total cpu time spent up to now is 54.9 secs Computing kpt #: 116 total cpu time spent up to now is 55.3 secs Computing kpt #: 117 total cpu time spent up to now is 55.8 secs Computing kpt #: 118 total cpu time spent up to now is 56.3 secs Computing kpt #: 119 total cpu time spent up to now is 56.8 secs Computing kpt #: 120 total cpu time spent up to now is 57.3 secs Computing kpt #: 121 total cpu time spent up to now is 57.8 secs Computing kpt #: 122 total cpu time spent up to now is 58.3 secs Computing kpt #: 123 total cpu time spent up to now is 58.8 secs Computing kpt #: 124 total cpu time spent up to now is 59.3 secs Computing kpt #: 125 total cpu time spent up to now is 59.8 secs Computing kpt #: 126 total cpu time spent up to now is 60.3 secs Computing kpt #: 127 total cpu time spent up to now is 60.8 secs Computing kpt #: 128 total cpu time spent up to now is 61.4 secs Computing kpt #: 129 total cpu time spent up to now is 61.9 secs Computing kpt #: 130 total cpu time spent up to now is 62.3 secs Computing kpt #: 131 total cpu time spent up to now is 62.8 secs Computing kpt #: 132 total cpu time spent up to now is 63.3 secs Computing kpt #: 133 total cpu time spent up to now is 63.8 secs Computing kpt #: 134 total cpu time spent up to now is 64.2 secs Computing kpt #: 135 total cpu time spent up to now is 64.7 secs Computing kpt #: 136 total cpu time spent up to now is 65.2 secs Computing kpt #: 137 total cpu time spent up to now is 65.8 secs Computing kpt #: 138 total cpu time spent up to now is 66.3 secs Computing kpt #: 139 total cpu time spent up to now is 67.0 secs Computing kpt #: 140 total cpu time spent up to now is 67.5 secs Computing kpt #: 141 total cpu time spent up to now is 68.0 secs Computing kpt #: 142 total cpu time spent up to now is 68.4 secs Computing kpt #: 143 total cpu time spent up to now is 68.9 secs Computing kpt #: 144 total cpu time spent up to now is 69.4 secs Computing kpt #: 145 total cpu time spent up to now is 69.9 secs Computing kpt #: 146 total cpu time spent up to now is 70.4 secs Computing kpt #: 147 total cpu time spent up to now is 70.9 secs Computing kpt #: 148 total cpu time spent up to now is 71.3 secs Computing kpt #: 149 total cpu time spent up to now is 71.8 secs Computing kpt #: 150 total cpu time spent up to now is 72.3 secs Computing kpt #: 151 total cpu time spent up to now is 72.7 secs Computing kpt #: 152 total cpu time spent up to now is 73.2 secs Computing kpt #: 153 total cpu time spent up to now is 73.6 secs Computing kpt #: 154 total cpu time spent up to now is 74.1 secs Computing kpt #: 155 total cpu time spent up to now is 74.6 secs Computing kpt #: 156 total cpu time spent up to now is 75.0 secs Computing kpt #: 157 total cpu time spent up to now is 75.4 secs Computing kpt #: 158 total cpu time spent up to now is 75.8 secs Computing kpt #: 159 total cpu time spent up to now is 76.3 secs Computing kpt #: 160 total cpu time spent up to now is 76.7 secs Computing kpt #: 161 total cpu time spent up to now is 77.1 secs Computing kpt #: 162 total cpu time spent up to now is 77.6 secs Computing kpt #: 163 total cpu time spent up to now is 78.0 secs Computing kpt #: 164 total cpu time spent up to now is 78.5 secs Computing kpt #: 165 total cpu time spent up to now is 79.0 secs Computing kpt #: 166 total cpu time spent up to now is 79.4 secs Computing kpt #: 167 total cpu time spent up to now is 79.9 secs Computing kpt #: 168 total cpu time spent up to now is 80.4 secs Computing kpt #: 169 total cpu time spent up to now is 80.8 secs Computing kpt #: 170 total cpu time spent up to now is 81.3 secs Computing kpt #: 171 total cpu time spent up to now is 81.8 secs Computing kpt #: 172 total cpu time spent up to now is 82.2 secs Computing kpt #: 173 total cpu time spent up to now is 82.7 secs Computing kpt #: 174 total cpu time spent up to now is 83.2 secs Computing kpt #: 175 total cpu time spent up to now is 83.7 secs Computing kpt #: 176 total cpu time spent up to now is 84.1 secs Computing kpt #: 177 total cpu time spent up to now is 84.6 secs Computing kpt #: 178 total cpu time spent up to now is 85.1 secs Computing kpt #: 179 total cpu time spent up to now is 85.6 secs Computing kpt #: 180 total cpu time spent up to now is 86.0 secs Computing kpt #: 181 total cpu time spent up to now is 86.5 secs Computing kpt #: 182 total cpu time spent up to now is 87.0 secs Computing kpt #: 183 total cpu time spent up to now is 87.4 secs Computing kpt #: 184 total cpu time spent up to now is 87.9 secs Computing kpt #: 185 total cpu time spent up to now is 88.3 secs Computing kpt #: 186 total cpu time spent up to now is 88.8 secs Computing kpt #: 187 total cpu time spent up to now is 89.3 secs Computing kpt #: 188 total cpu time spent up to now is 89.7 secs Computing kpt #: 189 total cpu time spent up to now is 90.2 secs Computing kpt #: 190 total cpu time spent up to now is 90.6 secs Computing kpt #: 191 total cpu time spent up to now is 91.1 secs Computing kpt #: 192 total cpu time spent up to now is 91.5 secs Computing kpt #: 193 total cpu time spent up to now is 92.0 secs Computing kpt #: 194 total cpu time spent up to now is 92.5 secs Computing kpt #: 195 total cpu time spent up to now is 92.9 secs Computing kpt #: 196 total cpu time spent up to now is 93.4 secs Computing kpt #: 197 total cpu time spent up to now is 93.8 secs Computing kpt #: 198 total cpu time spent up to now is 94.3 secs Computing kpt #: 199 total cpu time spent up to now is 94.8 secs Computing kpt #: 200 total cpu time spent up to now is 95.2 secs Computing kpt #: 201 total cpu time spent up to now is 95.7 secs Computing kpt #: 202 total cpu time spent up to now is 96.1 secs Computing kpt #: 203 total cpu time spent up to now is 96.6 secs Computing kpt #: 204 total cpu time spent up to now is 97.0 secs Computing kpt #: 205 total cpu time spent up to now is 97.4 secs Computing kpt #: 206 total cpu time spent up to now is 97.9 secs Computing kpt #: 207 total cpu time spent up to now is 98.3 secs Computing kpt #: 208 total cpu time spent up to now is 98.8 secs Computing kpt #: 209 total cpu time spent up to now is 99.2 secs Computing kpt #: 210 total cpu time spent up to now is 99.7 secs Computing kpt #: 211 total cpu time spent up to now is 100.1 secs Computing kpt #: 212 total cpu time spent up to now is 100.6 secs Computing kpt #: 213 total cpu time spent up to now is 101.0 secs Computing kpt #: 214 total cpu time spent up to now is 101.6 secs Computing kpt #: 215 total cpu time spent up to now is 102.0 secs Computing kpt #: 216 total cpu time spent up to now is 102.5 secs Computing kpt #: 217 total cpu time spent up to now is 102.9 secs Computing kpt #: 218 total cpu time spent up to now is 103.4 secs Computing kpt #: 219 total cpu time spent up to now is 103.9 secs Computing kpt #: 220 total cpu time spent up to now is 104.3 secs Computing kpt #: 221 total cpu time spent up to now is 104.9 secs Computing kpt #: 222 total cpu time spent up to now is 105.3 secs Computing kpt #: 223 total cpu time spent up to now is 105.8 secs Computing kpt #: 224 total cpu time spent up to now is 106.2 secs Computing kpt #: 225 total cpu time spent up to now is 106.6 secs Computing kpt #: 226 total cpu time spent up to now is 107.1 secs Computing kpt #: 227 total cpu time spent up to now is 107.5 secs Computing kpt #: 228 total cpu time spent up to now is 107.9 secs Computing kpt #: 229 total cpu time spent up to now is 108.4 secs Computing kpt #: 230 total cpu time spent up to now is 108.8 secs Computing kpt #: 231 total cpu time spent up to now is 109.2 secs Computing kpt #: 232 total cpu time spent up to now is 109.6 secs Computing kpt #: 233 total cpu time spent up to now is 110.1 secs Computing kpt #: 234 total cpu time spent up to now is 110.5 secs Computing kpt #: 235 total cpu time spent up to now is 110.9 secs Computing kpt #: 236 total cpu time spent up to now is 111.4 secs Computing kpt #: 237 total cpu time spent up to now is 111.8 secs Computing kpt #: 238 total cpu time spent up to now is 112.2 secs Computing kpt #: 239 total cpu time spent up to now is 112.7 secs Computing kpt #: 240 total cpu time spent up to now is 113.1 secs Computing kpt #: 241 total cpu time spent up to now is 113.5 secs Computing kpt #: 242 total cpu time spent up to now is 114.0 secs Computing kpt #: 243 total cpu time spent up to now is 114.4 secs Computing kpt #: 244 total cpu time spent up to now is 114.8 secs Computing kpt #: 245 total cpu time spent up to now is 115.3 secs Computing kpt #: 246 total cpu time spent up to now is 115.7 secs Computing kpt #: 247 total cpu time spent up to now is 116.1 secs Computing kpt #: 248 total cpu time spent up to now is 116.6 secs Computing kpt #: 249 total cpu time spent up to now is 117.1 secs Computing kpt #: 250 total cpu time spent up to now is 117.5 secs Computing kpt #: 251 total cpu time spent up to now is 118.0 secs Computing kpt #: 252 total cpu time spent up to now is 118.5 secs Computing kpt #: 253 total cpu time spent up to now is 118.9 secs Computing kpt #: 254 total cpu time spent up to now is 119.4 secs Computing kpt #: 255 total cpu time spent up to now is 119.8 secs Computing kpt #: 256 total cpu time spent up to now is 120.3 secs Computing kpt #: 257 total cpu time spent up to now is 120.7 secs Computing kpt #: 258 total cpu time spent up to now is 121.2 secs Computing kpt #: 259 total cpu time spent up to now is 121.7 secs Computing kpt #: 260 total cpu time spent up to now is 122.1 secs Computing kpt #: 261 total cpu time spent up to now is 122.6 secs Computing kpt #: 262 total cpu time spent up to now is 123.1 secs Computing kpt #: 263 total cpu time spent up to now is 123.5 secs Computing kpt #: 264 total cpu time spent up to now is 124.0 secs Computing kpt #: 265 total cpu time spent up to now is 124.5 secs Computing kpt #: 266 total cpu time spent up to now is 124.9 secs Computing kpt #: 267 total cpu time spent up to now is 125.4 secs Computing kpt #: 268 total cpu time spent up to now is 125.9 secs Computing kpt #: 269 total cpu time spent up to now is 126.3 secs Computing kpt #: 270 total cpu time spent up to now is 126.8 secs Computing kpt #: 271 total cpu time spent up to now is 127.2 secs Computing kpt #: 272 total cpu time spent up to now is 127.7 secs Computing kpt #: 273 total cpu time spent up to now is 128.2 secs Computing kpt #: 274 total cpu time spent up to now is 128.7 secs Computing kpt #: 275 total cpu time spent up to now is 129.1 secs Computing kpt #: 276 total cpu time spent up to now is 129.6 secs Computing kpt #: 277 total cpu time spent up to now is 130.1 secs Computing kpt #: 278 total cpu time spent up to now is 130.6 secs Computing kpt #: 279 total cpu time spent up to now is 131.1 secs Computing kpt #: 280 total cpu time spent up to now is 131.6 secs Computing kpt #: 281 total cpu time spent up to now is 132.1 secs Computing kpt #: 282 total cpu time spent up to now is 132.6 secs Computing kpt #: 283 total cpu time spent up to now is 133.2 secs Computing kpt #: 284 total cpu time spent up to now is 133.7 secs Computing kpt #: 285 total cpu time spent up to now is 134.3 secs Computing kpt #: 286 total cpu time spent up to now is 134.7 secs Computing kpt #: 287 total cpu time spent up to now is 135.3 secs Computing kpt #: 288 total cpu time spent up to now is 135.8 secs Computing kpt #: 289 total cpu time spent up to now is 136.4 secs Computing kpt #: 290 total cpu time spent up to now is 136.9 secs Computing kpt #: 291 total cpu time spent up to now is 137.5 secs Computing kpt #: 292 total cpu time spent up to now is 138.0 secs Computing kpt #: 293 total cpu time spent up to now is 138.5 secs Computing kpt #: 294 total cpu time spent up to now is 139.0 secs Computing kpt #: 295 total cpu time spent up to now is 139.5 secs Computing kpt #: 296 total cpu time spent up to now is 139.9 secs Computing kpt #: 297 total cpu time spent up to now is 140.4 secs Computing kpt #: 298 total cpu time spent up to now is 140.9 secs Computing kpt #: 299 total cpu time spent up to now is 141.3 secs Computing kpt #: 300 total cpu time spent up to now is 141.7 secs Computing kpt #: 301 total cpu time spent up to now is 142.2 secs Computing kpt #: 302 total cpu time spent up to now is 142.7 secs Computing kpt #: 303 total cpu time spent up to now is 143.1 secs Computing kpt #: 304 total cpu time spent up to now is 143.6 secs Computing kpt #: 305 total cpu time spent up to now is 144.1 secs Computing kpt #: 306 total cpu time spent up to now is 144.5 secs Computing kpt #: 307 total cpu time spent up to now is 145.0 secs Computing kpt #: 308 total cpu time spent up to now is 145.4 secs Computing kpt #: 309 total cpu time spent up to now is 145.9 secs Computing kpt #: 310 total cpu time spent up to now is 146.3 secs Computing kpt #: 311 total cpu time spent up to now is 146.8 secs Computing kpt #: 312 total cpu time spent up to now is 147.2 secs Computing kpt #: 313 total cpu time spent up to now is 147.7 secs Computing kpt #: 314 total cpu time spent up to now is 148.1 secs ethr = 3.13E-08, avg # of iterations = 18.1 total cpu time spent up to now is 148.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2727 PWs) bands (ev): -4.9710 -4.9710 -3.7729 -3.7729 2.0703 2.0703 4.4866 4.4866 4.7057 4.7057 4.7320 4.7320 4.9813 4.9813 5.0716 5.0716 5.7935 5.7935 5.9546 5.9546 6.5941 6.5941 6.7142 6.7142 6.7267 6.7267 8.9421 8.9421 9.1637 9.1637 9.2926 9.2926 9.8622 9.8622 10.1851 10.1851 11.4981 11.4981 12.6406 12.6406 k = 0.0104-0.0168-0.0102 ( 2739 PWs) bands (ev): -4.9700 -4.9700 -3.7723 -3.7723 2.0716 2.0716 4.4859 4.4859 4.7051 4.7051 4.7311 4.7311 4.9811 4.9811 5.0715 5.0715 5.7931 5.7931 5.9541 5.9541 6.5934 6.5934 6.7140 6.7140 6.7266 6.7266 8.9327 8.9327 9.1577 9.1577 9.2952 9.2952 9.8595 9.8595 10.1775 10.1775 11.5032 11.5032 12.6479 12.6479 k = 0.0208-0.0337-0.0205 ( 2745 PWs) bands (ev): -4.9668 -4.9668 -3.7702 -3.7702 2.0753 2.0753 4.4840 4.4840 4.7030 4.7030 4.7289 4.7289 4.9807 4.9807 5.0713 5.0713 5.7923 5.7923 5.9528 5.9528 6.5916 6.5916 6.7133 6.7133 6.7262 6.7262 8.9050 8.9050 9.1424 9.1424 9.2999 9.2999 9.8511 9.8511 10.1556 10.1556 11.5178 11.5178 12.6693 12.6693 k = 0.0312-0.0505-0.0307 ( 2748 PWs) bands (ev): -4.9616 -4.9616 -3.7668 -3.7668 2.0816 2.0816 4.4806 4.4806 4.6991 4.6991 4.7257 4.7257 4.9800 4.9800 5.0713 5.0713 5.7909 5.7909 5.9509 5.9509 6.5886 6.5886 6.7121 6.7121 6.7255 6.7255 8.8604 8.8604 9.1226 9.1226 9.3014 9.3014 9.8364 9.8364 10.1221 10.1221 11.5409 11.5409 12.7042 12.7042 k = 0.0417-0.0674-0.0410 ( 2750 PWs) bands (ev): -4.9542 -4.9542 -3.7621 -3.7621 2.0904 2.0904 4.4756 4.4756 4.6928 4.6928 4.7224 4.7224 4.9788 4.9788 5.0716 5.0716 5.7890 5.7890 5.9481 5.9481 6.5844 6.5844 6.7105 6.7105 6.7245 6.7245 8.8012 8.8012 9.1004 9.1004 9.2956 9.2956 9.8143 9.8143 10.0808 10.0808 11.5707 11.5707 12.7514 12.7514 k = 0.0521-0.0842-0.0512 ( 2749 PWs) bands (ev): -4.9448 -4.9448 -3.7560 -3.7560 2.1017 2.1017 4.4689 4.4689 4.6839 4.6839 4.7192 4.7192 4.9767 4.9767 5.0724 5.0724 5.7866 5.7866 5.9446 5.9446 6.5791 6.5791 6.7084 6.7084 6.7233 6.7233 8.7305 8.7305 9.0764 9.0764 9.2803 9.2803 9.7838 9.7838 10.0361 10.0361 11.6057 11.6057 12.8093 12.8093 k = 0.0625-0.1011-0.0615 ( 2750 PWs) bands (ev): -4.9333 -4.9333 -3.7486 -3.7486 2.1155 2.1155 4.4599 4.4599 4.6725 4.6725 4.7163 4.7163 4.9735 4.9735 5.0740 5.0740 5.7836 5.7836 5.9403 5.9403 6.5727 6.5727 6.7058 6.7058 6.7218 6.7218 8.6511 8.6511 9.0504 9.0504 9.2538 9.2538 9.7447 9.7447 9.9915 9.9915 11.6446 11.6446 12.8760 12.8760 k = 0.0729-0.1179-0.0717 ( 2750 PWs) bands (ev): -4.9198 -4.9198 -3.7399 -3.7399 2.1317 2.1317 4.4485 4.4485 4.6591 4.6591 4.7134 4.7134 4.9691 4.9691 5.0767 5.0767 5.7803 5.7803 5.9353 5.9353 6.5652 6.5652 6.7026 6.7026 6.7199 6.7199 8.5653 8.5653 9.0219 9.0219 9.2152 9.2152 9.6983 9.6983 9.9488 9.9488 11.6863 11.6863 12.9490 12.9490 k = 0.0833-0.1348-0.0820 ( 2748 PWs) bands (ev): -4.9042 -4.9042 -3.7300 -3.7300 2.1503 2.1503 4.4341 4.4341 4.6439 4.6439 4.7105 4.7105 4.9633 4.9633 5.0806 5.0806 5.7765 5.7765 5.9297 5.9297 6.5567 6.5567 6.6990 6.6990 6.7177 6.7177 8.4751 8.4751 8.9908 8.9908 9.1643 9.1643 9.6472 9.6472 9.9081 9.9081 11.7301 11.7301 13.0253 13.0253 k = 0.0938-0.1516-0.0922 ( 2746 PWs) bands (ev): -4.8866 -4.8866 -3.7188 -3.7188 2.1714 2.1714 4.4164 4.4164 4.6270 4.6270 4.7073 4.7073 4.9563 4.9563 5.0858 5.0858 5.7723 5.7723 5.9235 5.9235 6.5473 6.5473 6.6948 6.6948 6.7151 6.7151 8.3822 8.3822 8.9568 8.9568 9.1018 9.1018 9.5940 9.5940 9.8683 9.8683 11.7754 11.7754 13.1016 13.1016 k = 0.1042-0.1685-0.1025 ( 2738 PWs) bands (ev): -4.8670 -4.8670 -3.7064 -3.7064 2.1949 2.1949 4.3951 4.3951 4.6085 4.6085 4.7039 4.7039 4.9484 4.9484 5.0923 5.0923 5.7678 5.7678 5.9167 5.9167 6.5369 6.5369 6.6902 6.6902 6.7120 6.7120 8.2879 8.2879 8.9193 8.9193 9.0297 9.0297 9.5407 9.5407 9.8283 9.8283 11.8220 11.8220 13.1741 13.1741 k = 0.1146-0.1853-0.1127 ( 2742 PWs) bands (ev): -4.8454 -4.8454 -3.6930 -3.6930 2.2207 2.2207 4.3700 4.3700 4.5880 4.5880 4.7002 4.7002 4.9398 4.9398 5.0999 5.0999 5.7631 5.7631 5.9094 5.9094 6.5256 6.5256 6.6849 6.6849 6.7085 6.7085 8.1933 8.1933 8.8759 8.8759 8.9521 8.9521 9.4880 9.4880 9.7872 9.7872 11.8695 11.8695 13.2384 13.2384 k = 0.1250-0.2021-0.1230 ( 2746 PWs) bands (ev): -4.8219 -4.8219 -3.6784 -3.6784 2.2488 2.2488 4.3410 4.3410 4.5650 4.5650 4.6964 4.6964 4.9310 4.9310 5.1087 5.1087 5.7581 5.7581 5.9017 5.9017 6.5134 6.5134 6.6792 6.6792 6.7044 6.7044 8.0996 8.0996 8.8183 8.8183 8.8798 8.8798 9.4360 9.4360 9.7444 9.7444 11.9176 11.9176 13.2847 13.2847 k = 0.1354-0.2190-0.1332 ( 2740 PWs) bands (ev): -4.7965 -4.7965 -3.6628 -3.6628 2.2792 2.2792 4.3083 4.3083 4.5390 4.5390 4.6927 4.6927 4.9224 4.9224 5.1186 5.1186 5.7529 5.7529 5.8937 5.8937 6.5005 6.5005 6.6730 6.6730 6.7000 6.7000 8.0076 8.0076 8.7378 8.7378 8.8238 8.8238 9.3843 9.3843 9.6996 9.6996 11.9660 11.9660 13.2490 13.2490 k = 0.1458-0.2358-0.1435 ( 2740 PWs) bands (ev): -4.7693 -4.7693 -3.6462 -3.6462 2.3118 2.3118 4.2719 4.2719 4.5093 4.5093 4.6891 4.6891 4.9143 4.9143 5.1293 5.1293 5.7476 5.7476 5.8854 5.8854 6.4868 6.4868 6.6663 6.6663 6.6949 6.6949 7.9179 7.9179 8.6447 8.6447 8.7756 8.7756 9.3327 9.3327 9.6528 9.6528 12.0143 12.0143 13.1902 13.1902 k = 0.1562-0.2527-0.1537 ( 2738 PWs) bands (ev): -4.7402 -4.7402 -3.6287 -3.6287 2.3466 2.3466 4.2321 4.2321 4.4753 4.4753 4.6858 4.6858 4.9069 4.9069 5.1410 5.1410 5.7422 5.7422 5.8770 5.8770 6.4724 6.4724 6.6592 6.6592 6.6893 6.6893 7.8313 7.8313 8.5472 8.5472 8.7288 8.7288 9.2808 9.2808 9.6039 9.6039 12.0621 12.0621 13.1332 13.1332 k = 0.1667-0.2695-0.1640 ( 2733 PWs) bands (ev): -4.7094 -4.7094 -3.6104 -3.6104 2.3834 2.3834 4.1891 4.1891 4.4368 4.4368 4.6830 4.6830 4.9003 4.9003 5.1534 5.1534 5.7368 5.7368 5.8686 5.8686 6.4574 6.4574 6.6516 6.6516 6.6833 6.6833 7.7483 7.7483 8.4485 8.4485 8.6815 8.6815 9.2283 9.2283 9.5531 9.5531 12.1088 12.1088 13.0799 13.0799 k = 0.1771-0.2864-0.1742 ( 2727 PWs) bands (ev): -4.6768 -4.6768 -3.5913 -3.5913 2.4223 2.4223 4.1431 4.1431 4.3936 4.3936 4.6806 4.6806 4.8947 4.8947 5.1664 5.1664 5.7313 5.7313 5.8603 5.8603 6.4418 6.4418 6.6435 6.6435 6.6767 6.6767 7.6692 7.6692 8.3501 8.3501 8.6332 8.6332 9.1752 9.1752 9.5006 9.5006 12.1536 12.1536 13.0312 13.0312 k = 0.1875-0.3032-0.1845 ( 2732 PWs) bands (ev): -4.6426 -4.6426 -3.5716 -3.5716 2.4631 2.4631 4.0942 4.0942 4.3457 4.3457 4.6785 4.6785 4.8898 4.8898 5.1800 5.1800 5.7258 5.7258 5.8520 5.8520 6.4256 6.4256 6.6350 6.6350 6.6697 6.6697 7.5942 7.5942 8.2532 8.2532 8.5837 8.5837 9.1213 9.1213 9.4468 9.4468 12.1958 12.1958 12.9881 12.9881 k = 0.1979-0.3201-0.1947 ( 2733 PWs) bands (ev): -4.6068 -4.6068 -3.5513 -3.5513 2.5057 2.5057 4.0428 4.0428 4.2935 4.2935 4.6769 4.6769 4.8856 4.8856 5.1942 5.1942 5.7203 5.7203 5.8442 5.8442 6.4091 6.4091 6.6260 6.6260 6.6624 6.6624 7.5236 7.5236 8.1584 8.1584 8.5331 8.5331 9.0662 9.0662 9.3921 9.3921 12.2345 12.2345 12.9508 12.9508 k = 0.2083-0.3369-0.2050 ( 2733 PWs) bands (ev): -4.5694 -4.5694 -3.5305 -3.5305 2.5500 2.5500 3.9890 3.9890 4.2372 4.2372 4.6756 4.6756 4.8819 4.8819 5.2087 5.2087 5.7148 5.7148 5.8368 5.8368 6.3922 6.3922 6.6166 6.6166 6.6547 6.6547 7.4575 7.4575 8.0663 8.0663 8.4813 8.4813 9.0098 9.0098 9.3371 9.3371 12.2686 12.2686 12.9198 12.9198 k = 0.2188-0.3537-0.2152 ( 2737 PWs) bands (ev): -4.5306 -4.5306 -3.5094 -3.5094 2.5958 2.5958 3.9330 3.9330 4.1775 4.1775 4.6747 4.6747 4.8785 4.8785 5.2236 5.2236 5.7094 5.7094 5.8301 5.8301 6.3749 6.3749 6.6068 6.6068 6.6469 6.6469 7.3959 7.3959 7.9775 7.9775 8.4284 8.4284 8.9518 8.9518 9.2824 9.2824 12.2975 12.2975 12.8947 12.8947 k = 0.2292-0.3706-0.2255 ( 2728 PWs) bands (ev): -4.4904 -4.4904 -3.4880 -3.4880 2.6429 2.6429 3.8750 3.8750 4.1149 4.1149 4.6740 4.6740 4.8753 4.8753 5.2387 5.2387 5.7041 5.7041 5.8242 5.8242 6.3576 6.3576 6.5966 6.5966 6.6390 6.6390 7.3387 7.3387 7.8923 7.8923 8.3745 8.3745 8.8917 8.8917 9.2287 9.2287 12.3204 12.3204 12.8752 12.8752 k = 0.2396-0.3874-0.2357 ( 2720 PWs) bands (ev): -4.4488 -4.4488 -3.4666 -3.4666 2.6912 2.6912 3.8154 3.8154 4.0500 4.0500 4.6735 4.6735 4.8720 4.8720 5.2539 5.2539 5.6989 5.6989 5.8190 5.8190 6.3401 6.3401 6.5859 6.5859 6.6312 6.6312 7.2859 7.2859 7.8110 7.8110 8.3197 8.3197 8.8294 8.8294 9.1767 9.1767 12.3373 12.3373 12.8601 12.8601 k = 0.2500-0.4043-0.2460 ( 2723 PWs) bands (ev): -4.4060 -4.4060 -3.4451 -3.4451 2.7402 2.7402 3.7544 3.7544 3.9835 3.9835 4.6732 4.6732 4.8684 4.8684 5.2690 5.2690 5.6937 5.6937 5.8146 5.8146 6.3226 6.3226 6.5747 6.5747 6.6236 6.6236 7.2371 7.2371 7.7338 7.7338 8.2640 8.2640 8.7643 8.7643 9.1270 9.1270 12.3488 12.3488 12.8479 12.8479 k = 0.2604-0.4211-0.2562 ( 2725 PWs) bands (ev): -4.3621 -4.3621 -3.4239 -3.4239 2.7896 2.7896 3.6923 3.6923 3.9162 3.9162 4.6729 4.6729 4.8644 4.8644 5.2839 5.2839 5.6888 5.6888 5.8111 5.8111 6.3053 6.3053 6.5630 6.5630 6.6165 6.6165 7.1923 7.1923 7.6609 7.6609 8.2076 8.2076 8.6965 8.6965 9.0800 9.0800 12.3555 12.3555 12.8374 12.8374 k = 0.2708-0.4380-0.2665 ( 2727 PWs) bands (ev): -4.3172 -4.3172 -3.4029 -3.4029 2.8388 2.8388 3.6296 3.6296 3.8489 3.8489 4.6726 4.6726 4.8599 4.8599 5.2986 5.2986 5.6842 5.6842 5.8087 5.8087 6.2882 6.2882 6.5509 6.5509 6.6100 6.6100 7.1512 7.1512 7.5923 7.5923 8.1506 8.1506 8.6258 8.6258 9.0360 9.0360 12.3585 12.3585 12.8272 12.8272 k = 0.2812-0.4548-0.2767 ( 2729 PWs) bands (ev): -4.2713 -4.2713 -3.3824 -3.3824 2.8868 2.8868 3.5668 3.5668 3.7827 3.7827 4.6724 4.6724 4.8547 4.8547 5.3128 5.3128 5.6799 5.6799 5.8072 5.8072 6.2715 6.2715 6.5383 6.5383 6.6042 6.6042 7.1137 7.1137 7.5282 7.5282 8.0931 8.0931 8.5524 8.5524 8.9953 8.9953 12.3589 12.3589 12.8166 12.8166 k = 0.2917-0.4717-0.2870 ( 2738 PWs) bands (ev): -4.2247 -4.2247 -3.3626 -3.3626 2.9323 2.9323 3.5047 3.5047 3.7188 3.7188 4.6721 4.6721 4.8488 4.8488 5.3263 5.3263 5.6763 5.6763 5.8066 5.8066 6.2553 6.2553 6.5253 6.5253 6.5993 6.5993 7.0794 7.0794 7.4684 7.4684 8.0354 8.0354 8.4767 8.4767 8.9578 8.9578 12.3576 12.3576 12.8053 12.8053 k = 0.3021-0.4885-0.2972 ( 2736 PWs) bands (ev): -4.1773 -4.1773 -3.3436 -3.3436 2.9733 2.9733 3.4444 3.4444 3.6592 3.6592 4.6718 4.6718 4.8420 4.8420 5.3390 5.3390 5.6733 5.6733 5.8069 5.8069 6.2399 6.2399 6.5121 6.5121 6.5956 6.5956 7.0482 7.0482 7.4131 7.4131 7.9774 7.9774 8.3989 8.3989 8.9234 8.9234 12.3553 12.3553 12.7933 12.7933 k = 0.3125-0.5054-0.3075 ( 2736 PWs) bands (ev): -4.1294 -4.1294 -3.3256 -3.3256 3.0065 3.0065 3.3869 3.3869 3.6065 3.6065 4.6713 4.6713 4.8343 4.8343 5.3508 5.3508 5.6711 5.6711 5.8080 5.8080 6.2253 6.2253 6.4986 6.4986 6.5931 6.5931 7.0199 7.0199 7.3621 7.3621 7.9195 7.9195 8.3196 8.3196 8.8919 8.8919 12.3525 12.3525 12.7805 12.7805 k = 0.3229-0.5222-0.3177 ( 2730 PWs) bands (ev): -4.0811 -4.0811 -3.3087 -3.3087 3.0272 3.0272 3.3333 3.3333 3.5649 3.5649 4.6706 4.6706 4.8256 4.8256 5.3614 5.3614 5.6699 5.6699 5.8098 5.8098 6.2118 6.2118 6.4849 6.4849 6.5921 6.5921 6.9944 6.9944 7.3153 7.3153 7.8618 7.8618 8.2392 8.2392 8.8632 8.8632 12.3495 12.3495 12.7670 12.7670 k = 0.3333-0.5390-0.3280 ( 2729 PWs) bands (ev): -4.0326 -4.0326 -3.2932 -3.2932 3.0308 3.0308 3.2836 3.2836 3.5400 3.5400 4.6697 4.6697 4.8160 4.8160 5.3709 5.3709 5.6696 5.6696 5.8121 5.8121 6.1995 6.1995 6.4711 6.4711 6.5925 6.5925 6.9714 6.9714 7.2725 7.2725 7.8043 7.8043 8.1582 8.1582 8.8371 8.8371 12.3467 12.3467 12.7526 12.7526 k = 0.3438-0.5559-0.3382 ( 2729 PWs) bands (ev): -3.9839 -3.9839 -3.2793 -3.2793 3.0156 3.0156 3.2359 3.2359 3.5356 3.5356 4.6683 4.6683 4.8055 4.8055 5.3790 5.3790 5.6703 5.6703 5.8149 5.8149 6.1885 6.1885 6.4572 6.4572 6.5945 6.5945 6.9509 6.9509 7.2337 7.2337 7.7474 7.7474 8.0771 8.0771 8.8134 8.8134 12.3441 12.3441 12.7374 12.7374 k = 0.3542-0.5727-0.3485 ( 2729 PWs) bands (ev): -3.9353 -3.9353 -3.2671 -3.2671 2.9854 2.9854 3.1876 3.1876 3.5512 3.5512 4.6664 4.6664 4.7942 4.7942 5.3857 5.3857 5.6720 5.6720 5.8179 5.8179 6.1791 6.1791 6.4432 6.4432 6.5982 6.5982 6.9328 6.9328 7.1986 7.1986 7.6910 7.6910 7.9963 7.9963 8.7919 8.7919 12.3421 12.3421 12.7212 12.7212 k = 0.3646-0.5896-0.3587 ( 2726 PWs) bands (ev): -3.8870 -3.8870 -3.2568 -3.2568 2.9462 2.9462 3.1381 3.1381 3.5820 3.5820 4.6637 4.6637 4.7822 4.7822 5.3912 5.3912 5.6746 5.6746 5.8212 5.8212 6.1714 6.1714 6.4293 6.4293 6.6037 6.6037 6.9171 6.9171 7.1672 7.1672 7.6356 7.6356 7.9163 7.9163 8.7725 8.7725 12.3406 12.3406 12.7037 12.7037 k = 0.3750-0.6064-0.3690 ( 2724 PWs) bands (ev): -3.8390 -3.8390 -3.2486 -3.2486 2.9028 2.9028 3.0880 3.0880 3.6228 3.6228 4.6599 4.6599 4.7699 4.7699 5.3955 5.3955 5.6779 5.6779 5.8245 5.8245 6.1654 6.1654 6.4154 6.4154 6.6111 6.6111 6.9036 6.9036 7.1393 7.1393 7.5811 7.5811 7.8377 7.8377 8.7551 8.7551 12.3398 12.3398 12.6849 12.6849 k = 0.3854-0.6233-0.3792 ( 2714 PWs) bands (ev): -3.7917 -3.7917 -3.2426 -3.2426 2.8587 2.8587 3.0384 3.0384 3.6697 3.6697 4.6545 4.6545 4.7578 4.7578 5.3987 5.3987 5.6819 5.6819 5.8277 5.8277 6.1612 6.1612 6.4016 6.4016 6.6204 6.6204 6.8926 6.8926 7.1147 7.1147 7.5278 7.5278 7.7608 7.7608 8.7394 8.7394 12.3398 12.3398 12.6647 12.6647 k = 0.3958-0.6401-0.3895 ( 2709 PWs) bands (ev): -3.7452 -3.7452 -3.2391 -3.2391 2.8158 2.8158 2.9903 2.9903 3.7200 3.7200 4.6469 4.6469 4.7464 4.7464 5.4010 5.4010 5.6863 5.6863 5.8308 5.8308 6.1589 6.1589 6.3880 6.3880 6.6316 6.6316 6.8838 6.8838 7.0933 7.0933 7.4760 7.4760 7.6861 7.6861 8.7254 8.7254 12.3408 12.3408 12.6432 12.6432 k = 0.4062-0.6570-0.3997 ( 2713 PWs) bands (ev): -3.6997 -3.6997 -3.2381 -3.2381 2.7753 2.7753 2.9445 2.9445 3.7719 3.7719 4.6366 4.6366 4.7364 4.7364 5.4024 5.4024 5.6908 5.6908 5.8334 5.8334 6.1584 6.1584 6.3744 6.3744 6.6445 6.6445 6.8772 6.8772 7.0749 7.0749 7.4259 7.4259 7.6141 7.6141 8.7130 8.7130 12.3428 12.3428 12.6207 12.6207 k = 0.4167-0.6738-0.4100 ( 2711 PWs) bands (ev): -3.6554 -3.6554 -3.2397 -3.2397 2.7380 2.7380 2.9017 2.9017 3.8239 3.8239 4.6233 4.6233 4.7281 4.7281 5.4033 5.4033 5.6954 5.6954 5.8359 5.8359 6.1596 6.1596 6.3610 6.3610 6.6591 6.6591 6.8729 6.8729 7.0598 7.0598 7.3778 7.3778 7.5453 7.5453 8.7022 8.7022 12.3460 12.3460 12.5974 12.5974 k = 0.4271-0.6907-0.4202 ( 2709 PWs) bands (ev): -3.6126 -3.6126 -3.2441 -3.2441 2.7046 2.7046 2.8625 2.8625 3.8751 3.8751 4.6071 4.6071 4.7218 4.7218 5.4036 5.4036 5.6998 5.6998 5.8380 5.8380 6.1625 6.1625 6.3478 6.3478 6.6751 6.6751 6.8706 6.8706 7.0478 7.0478 7.3320 7.3320 7.4802 7.4802 8.6928 8.6928 12.3505 12.3505 12.5737 12.5737 k = 0.4375-0.7075-0.4305 ( 2713 PWs) bands (ev): -3.5715 -3.5715 -3.2513 -3.2513 2.6752 2.6752 2.8273 2.8273 3.9244 3.9244 4.5886 4.5886 4.7171 4.7171 5.4036 5.4036 5.7038 5.7038 5.8397 5.8397 6.1668 6.1668 6.3350 6.3350 6.6923 6.6923 6.8699 6.8699 7.0391 7.0391 7.2891 7.2891 7.4194 7.4194 8.6847 8.6847 12.3564 12.3564 12.5501 12.5501 k = 0.4479-0.7243-0.4407 ( 2713 PWs) bands (ev): -3.5324 -3.5324 -3.2613 -3.2613 2.6504 2.6504 2.7966 2.7966 3.9707 3.9707 4.5686 4.5686 4.7137 4.7137 5.4034 5.4034 5.7075 5.7075 5.8412 5.8412 6.1723 6.1723 6.3226 6.3226 6.7101 6.7101 6.8703 6.8703 7.0343 7.0343 7.2495 7.2495 7.3635 7.3635 8.6780 8.6780 12.3638 12.3638 12.5268 12.5268 k = 0.4583-0.7412-0.4510 ( 2719 PWs) bands (ev): -3.4955 -3.4955 -3.2740 -3.2740 2.6300 2.6300 2.7708 2.7708 4.0128 4.0128 4.5482 4.5482 4.7113 4.7113 5.4032 5.4032 5.7105 5.7105 5.8423 5.8423 6.1784 6.1784 6.3110 6.3110 6.7277 6.7277 6.8711 6.8711 7.0334 7.0334 7.2139 7.2139 7.3135 7.3135 8.6726 8.6726 12.3727 12.3727 12.5043 12.5043 k = 0.4688-0.7580-0.4612 ( 2715 PWs) bands (ev): -3.4613 -3.4613 -3.2891 -3.2891 2.6142 2.6142 2.7502 2.7502 4.0491 4.0491 4.5290 4.5290 4.7097 4.7097 5.4029 5.4029 5.7130 5.7130 5.8432 5.8432 6.1848 6.1848 6.3005 6.3005 6.7444 6.7444 6.8717 6.8717 7.0368 7.0368 7.1829 7.1829 7.2707 7.2707 8.6684 8.6684 12.3833 12.3833 12.4828 12.4828 k = 0.4792-0.7749-0.4715 ( 2721 PWs) bands (ev): -3.4307 -3.4307 -3.3060 -3.3060 2.6029 2.6029 2.7353 2.7353 4.0776 4.0776 4.5128 4.5128 4.7086 4.7086 5.4026 5.4026 5.7148 5.7148 5.8437 5.8437 6.1906 6.1906 6.2918 6.2918 6.7585 6.7585 6.8714 6.8714 7.0439 7.0439 7.1573 7.1573 7.2370 7.2370 8.6654 8.6654 12.3954 12.3954 12.4627 12.4627 k = 0.4896-0.7917-0.4817 ( 2724 PWs) bands (ev): -3.4060 -3.4060 -3.3224 -3.3224 2.5962 2.5962 2.7262 2.7262 4.0960 4.0960 4.5017 4.5017 4.7080 4.7080 5.4024 5.4024 5.7158 5.7158 5.8440 5.8440 6.1949 6.1949 6.2860 6.2860 6.7683 6.7683 6.8707 6.8707 7.0524 7.0524 7.1386 7.1386 7.2150 7.2150 8.6636 8.6636 12.4088 12.4088 12.4444 12.4444 k = 0.5000-0.8086-0.4920 ( 2726 PWs) bands (ev): -3.3950 -3.3950 -3.3308 -3.3308 2.5939 2.5939 2.7231 2.7231 4.1025 4.1025 4.4978 4.4978 4.7078 4.7078 5.4024 5.4024 5.7163 5.7163 5.8441 5.8441 6.1964 6.1964 6.2839 6.2839 6.7718 6.7718 6.8702 6.8702 7.0566 7.0566 7.1311 7.1311 7.2074 7.2074 8.6630 8.6630 12.4193 12.4193 12.4322 12.4322 k = 0.5000-0.8086-0.4920 ( 2726 PWs) bands (ev): -3.3950 -3.3950 -3.3308 -3.3308 2.5939 2.5939 2.7231 2.7231 4.1025 4.1025 4.4978 4.4978 4.7078 4.7078 5.4024 5.4024 5.7163 5.7163 5.8441 5.8441 6.1964 6.1964 6.2839 6.2839 6.7718 6.7718 6.8702 6.8702 7.0566 7.0566 7.1311 7.1311 7.2074 7.2074 8.6630 8.6630 12.4193 12.4193 12.4322 12.4322 k = 0.5000-0.7968-0.5113 ( 2728 PWs) bands (ev): -3.3945 -3.3945 -3.3303 -3.3303 2.5949 2.5949 2.7244 2.7244 4.1016 4.1016 4.4942 4.4942 4.7093 4.7093 5.4012 5.4012 5.7162 5.7162 5.8455 5.8455 6.1953 6.1953 6.2836 6.2836 6.7695 6.7695 6.8720 6.8720 7.0503 7.0503 7.1333 7.1333 7.2065 7.2065 8.6600 8.6600 12.4300 12.4300 12.4431 12.4431 k = 0.5000-0.7851-0.5305 ( 2716 PWs) bands (ev): -3.3929 -3.3929 -3.3291 -3.3291 2.5980 2.5980 2.7283 2.7283 4.0989 4.0989 4.4838 4.4838 4.7135 4.7135 5.3978 5.3978 5.7163 5.7163 5.8495 5.8495 6.1922 6.1922 6.2828 6.2828 6.7633 6.7633 6.8768 6.8768 7.0335 7.0335 7.1378 7.1378 7.2044 7.2044 8.6511 8.6511 12.4618 12.4618 12.4755 12.4755 k = 0.5000-0.7734-0.5498 ( 2720 PWs) bands (ev): -3.3904 -3.3904 -3.3271 -3.3271 2.6029 2.6029 2.7346 2.7346 4.0943 4.0943 4.4670 4.4670 4.7198 4.7198 5.3922 5.3922 5.7164 5.7164 5.8559 5.8559 6.1868 6.1868 6.2815 6.2815 6.7541 6.7541 6.8829 6.8829 7.0099 7.0099 7.1411 7.1411 7.2020 7.2020 8.6368 8.6368 12.5141 12.5141 12.5288 12.5288 k = 0.5000-0.7616-0.5691 ( 2724 PWs) bands (ev): -3.3869 -3.3869 -3.3243 -3.3243 2.6099 2.6099 2.7436 2.7436 4.0878 4.0878 4.4446 4.4446 4.7278 4.7278 5.3846 5.3846 5.7167 5.7167 5.8644 5.8644 6.1790 6.1790 6.2796 6.2796 6.7430 6.7430 6.8874 6.8874 6.9833 6.9833 7.1407 7.1407 7.2010 7.2010 8.6178 8.6178 12.5860 12.5860 12.6021 12.6021 k = 0.5000-0.7499-0.5884 ( 2718 PWs) bands (ev): -3.3824 -3.3824 -3.3207 -3.3207 2.6188 2.6188 2.7550 2.7550 4.0792 4.0792 4.4170 4.4170 4.7369 4.7369 5.3752 5.3752 5.7172 5.7172 5.8745 5.8745 6.1687 6.1687 6.2773 6.2773 6.7308 6.7308 6.8852 6.8852 6.9599 6.9599 7.1355 7.1355 7.2027 7.2027 8.5951 8.5951 12.6763 12.6763 12.6939 12.6939 k = 0.5000-0.7382-0.6077 ( 2726 PWs) bands (ev): -3.3771 -3.3771 -3.3164 -3.3164 2.6296 2.6296 2.7689 2.7689 4.0685 4.0685 4.3849 4.3849 4.7467 4.7467 5.3641 5.3641 5.7178 5.7178 5.8857 5.8857 6.1558 6.1558 6.2743 6.2743 6.7180 6.7180 6.8680 6.8680 6.9485 6.9485 7.1261 7.1261 7.2069 7.2069 8.5697 8.5697 12.7836 12.7836 12.8028 12.8028 k = 0.5000-0.7264-0.6270 ( 2722 PWs) bands (ev): -3.3708 -3.3708 -3.3114 -3.3114 2.6422 2.6422 2.7853 2.7853 4.0554 4.0554 4.3485 4.3485 4.7571 4.7571 5.3517 5.3517 5.7186 5.7186 5.8976 5.8976 6.1403 6.1403 6.2710 6.2710 6.7050 6.7050 6.8377 6.8377 6.9482 6.9482 7.1141 7.1141 7.2130 7.2130 8.5426 8.5426 12.9062 12.9062 12.9268 12.9268 k = 0.5000-0.7147-0.6462 ( 2722 PWs) bands (ev): -3.3637 -3.3637 -3.3058 -3.3058 2.6565 2.6565 2.8042 2.8042 4.0397 4.0397 4.3084 4.3084 4.7680 4.7680 5.3382 5.3382 5.7195 5.7195 5.9095 5.9095 6.1225 6.1225 6.2671 6.2671 6.6917 6.6917 6.8026 6.8026 6.9513 6.9513 7.1013 7.1013 7.2205 7.2205 8.5147 8.5147 13.0417 13.0417 13.0636 13.0636 k = 0.5000-0.7030-0.6655 ( 2724 PWs) bands (ev): -3.3559 -3.3559 -3.2996 -3.2996 2.6725 2.6725 2.8254 2.8254 4.0212 4.0212 4.2648 4.2648 4.7792 4.7792 5.3237 5.3237 5.7202 5.7202 5.9203 5.9203 6.1032 6.1032 6.2628 6.2628 6.6785 6.6785 6.7676 6.7676 6.9532 6.9532 7.0897 7.0897 7.2290 7.2290 8.4866 8.4866 13.1866 13.1866 13.2098 13.2098 k = 0.5000-0.6912-0.6848 ( 2726 PWs) bands (ev): -3.3473 -3.3473 -3.2929 -3.2929 2.6900 2.6900 2.8489 2.8489 3.9996 3.9996 4.2182 4.2182 4.7906 4.7906 5.3085 5.3085 5.7204 5.7204 5.9286 5.9286 6.0840 6.0840 6.2579 6.2579 6.6654 6.6654 6.7349 6.7349 6.9513 6.9513 7.0813 7.0813 7.2383 7.2383 8.4592 8.4592 13.3315 13.3315 13.3609 13.3609 k = 0.5000-0.6795-0.7041 ( 2722 PWs) bands (ev): -3.3381 -3.3381 -3.2857 -3.2857 2.7089 2.7089 2.8747 2.8747 3.9747 3.9747 4.1693 4.1693 4.8023 4.8023 5.2926 5.2926 5.7198 5.7198 5.9323 5.9323 6.0678 6.0678 6.2528 6.2528 6.6524 6.6524 6.7059 6.7059 6.9440 6.9440 7.0777 7.0777 7.2483 7.2483 8.4329 8.4329 13.4483 13.4483 13.5074 13.5074 k = 0.5000-0.6678-0.7234 ( 2726 PWs) bands (ev): -3.3284 -3.3284 -3.2782 -3.2782 2.7289 2.7289 2.9028 2.9028 3.9460 3.9460 4.1185 4.1185 4.8141 4.8141 5.2763 5.2763 5.7178 5.7178 5.9288 5.9288 6.0583 6.0583 6.2470 6.2470 6.6394 6.6394 6.6815 6.6815 6.9311 6.9311 7.0792 7.0792 7.2590 7.2590 8.4080 8.4080 13.4900 13.4900 13.6049 13.6049 k = 0.5000-0.6560-0.7426 ( 2720 PWs) bands (ev): -3.3182 -3.3182 -3.2703 -3.2703 2.7500 2.7500 2.9329 2.9329 3.9133 3.9133 4.0668 4.0668 4.8260 4.8260 5.2597 5.2597 5.7139 5.7139 5.9178 5.9178 6.0571 6.0571 6.2410 6.2410 6.6267 6.6267 6.6617 6.6617 6.9141 6.9141 7.0848 7.0848 7.2703 7.2703 8.3848 8.3848 13.4563 13.4563 13.5964 13.5964 k = 0.5000-0.6443-0.7619 ( 2720 PWs) bands (ev): -3.3077 -3.3077 -3.2623 -3.2623 2.7716 2.7716 2.9650 2.9650 3.8763 3.8763 4.0151 4.0151 4.8380 4.8380 5.2430 5.2430 5.7072 5.7072 5.9025 5.9025 6.0626 6.0626 6.2345 6.2345 6.6144 6.6144 6.6462 6.6462 6.8942 6.8942 7.0933 7.0933 7.2821 7.2821 8.3634 8.3634 13.3830 13.3830 13.5324 13.5324 k = 0.5000-0.6326-0.7812 ( 2722 PWs) bands (ev): -3.2969 -3.2969 -3.2542 -3.2542 2.7936 2.7936 2.9990 2.9990 3.8347 3.8347 3.9644 3.9644 4.8499 4.8499 5.2264 5.2264 5.6972 5.6972 5.8870 5.8870 6.0722 6.0722 6.2278 6.2278 6.6030 6.6030 6.6343 6.6343 6.8729 6.8729 7.1036 7.1036 7.2945 7.2945 8.3439 8.3439 13.2902 13.2902 13.4468 13.4468 k = 0.5000-0.6209-0.8005 ( 2716 PWs) bands (ev): -3.2859 -3.2859 -3.2461 -3.2461 2.8153 2.8153 3.0346 3.0346 3.7887 3.7887 3.9156 3.9156 4.8618 4.8618 5.2100 5.2100 5.6841 5.6841 5.8740 5.8740 6.0839 6.0839 6.2208 6.2208 6.5927 6.5927 6.6253 6.6253 6.8510 6.8510 7.1153 7.1153 7.3073 7.3073 8.3262 8.3262 13.1864 13.1864 13.3508 13.3508 k = 0.5000-0.6091-0.8198 ( 2714 PWs) bands (ev): -3.2750 -3.2750 -3.2381 -3.2381 2.8363 2.8363 3.0717 3.0717 3.7390 3.7390 3.8694 3.8694 4.8734 4.8734 5.1941 5.1941 5.6683 5.6683 5.8646 5.8646 6.0964 6.0964 6.2138 6.2138 6.5837 6.5837 6.6190 6.6190 6.8291 6.8291 7.1279 7.1279 7.3204 7.3204 8.3104 8.3104 13.0760 13.0760 13.2501 13.2501 k = 0.5000-0.5974-0.8391 ( 2714 PWs) bands (ev): -3.2642 -3.2642 -3.2304 -3.2304 2.8558 2.8558 3.1099 3.1099 3.6867 3.6867 3.8265 3.8265 4.8848 4.8848 5.1790 5.1790 5.6511 5.6511 5.8585 5.8585 6.1087 6.1087 6.2070 6.2070 6.5756 6.5756 6.6150 6.6150 6.8076 6.8076 7.1412 7.1412 7.3338 7.3338 8.2963 8.2963 12.9622 12.9622 13.1477 13.1477 k = 0.5000-0.5857-0.8583 ( 2716 PWs) bands (ev): -3.2536 -3.2536 -3.2231 -3.2231 2.8729 2.8729 3.1486 3.1486 3.6332 3.6332 3.7875 3.7875 4.8958 4.8958 5.1647 5.1647 5.6339 5.6339 5.8550 5.8550 6.1197 6.1197 6.2013 6.2013 6.5683 6.5683 6.6132 6.6132 6.7869 6.7869 7.1552 7.1552 7.3473 7.3473 8.2840 8.2840 12.8475 12.8475 13.0454 13.0454 k = 0.5000-0.5739-0.8776 ( 2716 PWs) bands (ev): -3.2435 -3.2435 -3.2163 -3.2163 2.8866 2.8866 3.1870 3.1870 3.5803 3.5803 3.7535 3.7535 4.9064 4.9064 5.1516 5.1516 5.6176 5.6176 5.8534 5.8534 6.1281 6.1281 6.1979 6.1979 6.5618 6.5618 6.6135 6.6135 6.7672 6.7672 7.1696 7.1696 7.3609 7.3609 8.2732 8.2732 12.7335 12.7335 12.9441 12.9441 k = 0.5000-0.5622-0.8969 ( 2714 PWs) bands (ev): -3.2339 -3.2339 -3.2101 -3.2101 2.8958 2.8958 3.2232 3.2232 3.5302 3.5302 3.7259 3.7259 4.9164 4.9164 5.1397 5.1397 5.6032 5.6032 5.8531 5.8531 6.1317 6.1317 6.1986 6.1986 6.5560 6.5560 6.6156 6.6156 6.7486 6.7486 7.1847 7.1847 7.3745 7.3745 8.2640 8.2640 12.6218 12.6218 12.8447 12.8447 k = 0.5000-0.5505-0.9162 ( 2712 PWs) bands (ev): -3.2250 -3.2250 -3.2047 -3.2047 2.8995 2.8995 3.2531 3.2531 3.4873 3.4873 3.7062 3.7062 4.9257 4.9257 5.1293 5.1293 5.5910 5.5910 5.8535 5.8535 6.1297 6.1297 6.2043 6.2043 6.5509 6.5509 6.6193 6.6193 6.7312 6.7312 7.2003 7.2003 7.3879 7.3879 8.2563 8.2563 12.5134 12.5134 12.7476 12.7476 k = 0.5000-0.5387-0.9355 ( 2718 PWs) bands (ev): -3.2169 -3.2169 -3.2001 -3.2001 2.8971 2.8971 3.2681 3.2681 3.4606 3.4606 3.6957 3.6957 4.9341 4.9341 5.1202 5.1202 5.5814 5.5814 5.8543 5.8543 6.1232 6.1232 6.2139 6.2139 6.5464 6.5464 6.6244 6.6244 6.7150 6.7150 7.2164 7.2164 7.4010 7.4010 8.2499 8.2499 12.4092 12.4092 12.6533 12.6533 k = 0.5000-0.5270-0.9547 ( 2712 PWs) bands (ev): -3.2100 -3.2100 -3.1967 -3.1967 2.8884 2.8884 3.2580 3.2580 3.4603 3.4603 3.6953 3.6953 4.9417 4.9417 5.1128 5.1128 5.5743 5.5743 5.8552 5.8552 6.1137 6.1137 6.2258 6.2258 6.5428 6.5428 6.6306 6.6306 6.7004 6.7004 7.2331 7.2331 7.4138 7.4138 8.2449 8.2449 12.3100 12.3100 12.5621 12.5621 k = 0.5000-0.5153-0.9740 ( 2708 PWs) bands (ev): -3.2043 -3.2043 -3.1943 -3.1943 2.8740 2.8740 3.2263 3.2263 3.4832 3.4832 3.7050 3.7050 4.9482 4.9482 5.1069 5.1069 5.5699 5.5699 5.8561 5.8561 6.1024 6.1024 6.2389 6.2389 6.5400 6.5400 6.6374 6.6374 6.6875 6.6875 7.2505 7.2505 7.4260 7.4260 8.2412 8.2412 12.2163 12.2163 12.4746 12.4746 k = 0.5000-0.5035-0.9933 ( 2704 PWs) bands (ev): -3.2002 -3.2002 -3.1930 -3.1930 2.8549 2.8549 3.1843 3.1843 3.5182 3.5182 3.7241 3.7241 4.9536 4.9536 5.1025 5.1025 5.5681 5.5681 5.8569 5.8569 6.0899 6.0899 6.2526 6.2526 6.5380 6.5380 6.6437 6.6437 6.6774 6.6774 7.2685 7.2685 7.4376 7.4376 8.2387 8.2387 12.1287 12.1287 12.3910 12.3910 k = 0.5000-0.4918-1.0126 ( 2712 PWs) bands (ev): -3.1983 -3.1983 -3.1924 -3.1924 2.8324 2.8324 3.1391 3.1391 3.5587 3.5587 3.7516 3.7516 4.9576 4.9576 5.0996 5.0996 5.5687 5.5687 5.8575 5.8575 6.0765 6.0765 6.2664 6.2664 6.5368 6.5368 6.6459 6.6459 6.6733 6.6733 7.2870 7.2870 7.4484 7.4484 8.2374 8.2374 12.0476 12.0476 12.3117 12.3117 k = 0.5000-0.4801-1.0319 ( 2710 PWs) bands (ev): -3.1993 -3.1993 -3.1922 -3.1922 2.8080 2.8080 3.0939 3.0939 3.6019 3.6019 3.7861 3.7861 4.9603 4.9603 5.0981 5.0981 5.5718 5.5718 5.8579 5.8579 6.0627 6.0627 6.2802 6.2802 6.5366 6.5366 6.6412 6.6412 6.6783 6.6783 7.3061 7.3061 7.4586 7.4586 8.2373 8.2373 11.9734 11.9734 12.2369 12.2369 k = 0.5000-0.4683-1.0512 ( 2706 PWs) bands (ev): -3.2028 -3.2028 -3.1930 -3.1930 2.7831 2.7831 3.0502 3.0502 3.6468 3.6468 3.8260 3.8260 4.9616 4.9616 5.0981 5.0981 5.5771 5.5771 5.8582 5.8582 6.0486 6.0486 6.2938 6.2938 6.5374 6.5374 6.6333 6.6333 6.6883 6.6883 7.3258 7.3258 7.4679 7.4679 8.2384 8.2384 11.9064 11.9064 12.1671 12.1671 k = 0.5000-0.4566-1.0704 ( 2708 PWs) bands (ev): -3.2085 -3.2085 -3.1952 -3.1952 2.7588 2.7588 3.0090 3.0090 3.6929 3.6929 3.8700 3.8700 4.9613 4.9613 5.0993 5.0993 5.5845 5.5845 5.8584 5.8584 6.0343 6.0343 6.3070 6.3070 6.5391 6.5391 6.6249 6.6249 6.7005 6.7005 7.3458 7.3458 7.4765 7.4765 8.2406 8.2406 11.8469 11.8469 12.1024 12.1024 k = 0.8149-0.3671-0.8975 ( 2708 PWs) bands (ev): -3.2085 -3.2085 -3.1952 -3.1952 2.7588 2.7588 3.0090 3.0090 3.6929 3.6929 3.8700 3.8700 4.9613 4.9613 5.0993 5.0993 5.5845 5.5845 5.8584 5.8584 6.0343 6.0343 6.3070 6.3070 6.5391 6.5391 6.6249 6.6249 6.7005 6.7005 7.3458 7.3458 7.4765 7.4765 8.2406 8.2406 11.8469 11.8469 12.1024 12.1024 k = 0.8087-0.3571-0.8782 ( 2706 PWs) bands (ev): -3.2163 -3.2163 -3.1993 -3.1993 2.7361 2.7361 2.9710 2.9710 3.7400 3.7400 3.9171 3.9171 4.9596 4.9596 5.1016 5.1016 5.5937 5.5937 5.8588 5.8588 6.0202 6.0202 6.3197 6.3197 6.5419 6.5419 6.6168 6.6168 6.7144 6.7144 7.3661 7.3661 7.4846 7.4846 8.2440 8.2440 11.7951 11.7951 12.0431 12.0431 k = 0.8025-0.3471-0.8589 ( 2706 PWs) bands (ev): -3.2262 -3.2262 -3.2053 -3.2053 2.7159 2.7159 2.9366 2.9366 3.7877 3.7877 3.9661 3.9661 4.9564 4.9564 5.1050 5.1050 5.6043 5.6043 5.8594 5.8594 6.0065 6.0065 6.3317 6.3317 6.5457 6.5457 6.6091 6.6091 6.7297 6.7297 7.3862 7.3862 7.4923 7.4923 8.2487 8.2487 11.7512 11.7512 11.9894 11.9894 k = 0.7964-0.3372-0.8396 ( 2712 PWs) bands (ev): -3.2382 -3.2382 -3.2134 -3.2134 2.6986 2.6986 2.9063 2.9063 3.8359 3.8359 4.0163 4.0163 4.9517 4.9517 5.1091 5.1091 5.6158 5.6158 5.8606 5.8606 5.9936 5.9936 6.3430 6.3430 6.5505 6.5505 6.6020 6.6020 6.7463 6.7463 7.4058 7.4058 7.5002 7.5002 8.2545 8.2545 11.7153 11.7153 11.9417 11.9417 k = 0.7902-0.3272-0.8203 ( 2712 PWs) bands (ev): -3.2524 -3.2524 -3.2237 -3.2237 2.6849 2.6849 2.8803 2.8803 3.8843 3.8843 4.0671 4.0671 4.9456 4.9456 5.1140 5.1140 5.6278 5.6278 5.8625 5.8625 5.9820 5.9820 6.3533 6.3533 6.5564 6.5564 6.5958 6.5958 6.7643 6.7643 7.4241 7.4241 7.5089 7.5089 8.2616 8.2616 11.6876 11.6876 11.9001 11.9001 k = 0.7840-0.3172-0.8010 ( 2712 PWs) bands (ev): -3.2687 -3.2687 -3.2361 -3.2361 2.6750 2.6750 2.8589 2.8589 3.9327 3.9327 4.1178 4.1178 4.9382 4.9382 5.1194 5.1194 5.6394 5.6394 5.8651 5.8651 5.9726 5.9726 6.3626 6.3626 6.5627 6.5627 6.5908 6.5908 6.7839 6.7839 7.4403 7.4403 7.5193 7.5193 8.2700 8.2700 11.6679 11.6679 11.8648 11.8648 k = 0.7778-0.3072-0.7817 ( 2718 PWs) bands (ev): -3.2873 -3.2873 -3.2507 -3.2507 2.6691 2.6691 2.8422 2.8422 3.9808 3.9808 4.1679 4.1679 4.9296 4.9296 5.1253 5.1253 5.6497 5.6497 5.8680 5.8680 5.9666 5.9666 6.3709 6.3709 6.5679 6.5679 6.5887 6.5887 6.8051 6.8051 7.4536 7.4536 7.5323 7.5323 8.2797 8.2797 11.6564 11.6564 11.8361 11.8361 k = 0.7717-0.2972-0.7624 ( 2716 PWs) bands (ev): -3.3079 -3.3079 -3.2675 -3.2675 2.6674 2.6674 2.8302 2.8302 4.0285 4.0285 4.2171 4.2171 4.9198 4.9198 5.1315 5.1315 5.6581 5.6581 5.8700 5.8700 5.9660 5.9660 6.3781 6.3781 6.5688 6.5688 6.5930 6.5930 6.8281 6.8281 7.4638 7.4638 7.5483 7.5483 8.2909 8.2909 11.6528 11.6528 11.8140 11.8140 k = 0.7655-0.2872-0.7432 ( 2722 PWs) bands (ev): -3.3307 -3.3307 -3.2865 -3.2865 2.6700 2.6700 2.8231 2.8231 4.0753 4.0753 4.2649 4.2649 4.9090 4.9090 5.1380 5.1380 5.6639 5.6639 5.8697 5.8697 5.9729 5.9729 6.3842 6.3842 6.5662 6.5662 6.6028 6.6028 6.8530 6.8530 7.4717 7.4717 7.5665 7.5665 8.3035 8.3035 11.6570 11.6570 11.7987 11.7987 k = 0.7593-0.2772-0.7239 ( 2720 PWs) bands (ev): -3.3556 -3.3556 -3.3075 -3.3075 2.6769 2.6769 2.8209 2.8209 4.1212 4.1212 4.3109 4.3109 4.8972 4.8972 5.1447 5.1447 5.6670 5.6670 5.8664 5.8664 5.9878 5.9878 6.3892 6.3892 6.5628 6.5628 6.6156 6.6156 6.8800 6.8800 7.4781 7.4781 7.5862 7.5862 8.3176 8.3176 11.6690 11.6690 11.7903 11.7903 k = 0.7531-0.2673-0.7046 ( 2714 PWs) bands (ev): -3.3824 -3.3824 -3.3306 -3.3306 2.6879 2.6879 2.8234 2.8234 4.1658 4.1658 4.3550 4.3550 4.8848 4.8848 5.1515 5.1515 5.6674 5.6674 5.8608 5.8608 6.0101 6.0101 6.3933 6.3933 6.5595 6.5595 6.6307 6.6307 6.9092 6.9092 7.4841 7.4841 7.6068 7.6068 8.3334 8.3334 11.6883 11.6883 11.7890 11.7890 k = 0.7470-0.2573-0.6853 ( 2718 PWs) bands (ev): -3.4111 -3.4111 -3.3555 -3.3555 2.7029 2.7029 2.8306 2.8306 4.2089 4.2089 4.3967 4.3967 4.8718 4.8718 5.1582 5.1582 5.6653 5.6653 5.8538 5.8538 6.0381 6.0381 6.3964 6.3964 6.5567 6.5567 6.6477 6.6477 6.9407 6.9407 7.4905 7.4905 7.6276 7.6276 8.3508 8.3508 11.7147 11.7147 11.7948 11.7948 k = 0.7408-0.2473-0.6660 ( 2720 PWs) bands (ev): -3.4416 -3.4416 -3.3823 -3.3823 2.7218 2.7218 2.8424 2.8424 4.2503 4.2503 4.4357 4.4357 4.8585 4.8585 5.1647 5.1647 5.6614 5.6614 5.8462 5.8462 6.0703 6.0703 6.3988 6.3988 6.5547 6.5547 6.6667 6.6667 6.9746 6.9746 7.4978 7.4978 7.6482 7.6482 8.3700 8.3700 11.7479 11.7479 11.8078 11.8078 k = 0.7346-0.2373-0.6467 ( 2720 PWs) bands (ev): -3.4737 -3.4737 -3.4108 -3.4108 2.7441 2.7441 2.8586 2.8586 4.2898 4.2898 4.4719 4.4719 4.8453 4.8453 5.1711 5.1711 5.6561 5.6561 5.8386 5.8386 6.1055 6.1055 6.4008 6.4008 6.5533 6.5533 6.6876 6.6876 7.0109 7.0109 7.5068 7.5068 7.6684 7.6684 8.3910 8.3910 11.7872 11.7872 11.8283 11.8283 k = 0.7284-0.2273-0.6274 ( 2724 PWs) bands (ev): -3.5073 -3.5073 -3.4408 -3.4408 2.7698 2.7698 2.8789 2.8789 4.3271 4.3271 4.5049 4.5049 4.8323 4.8323 5.1771 5.1771 5.6497 5.6497 5.8312 5.8312 6.1424 6.1424 6.4025 6.4025 6.5529 6.5529 6.7106 6.7106 7.0497 7.0497 7.5179 7.5179 7.6880 7.6880 8.4139 8.4139 11.8314 11.8314 11.8573 11.8573 k = 0.7223-0.2173-0.6081 ( 2722 PWs) bands (ev): -3.5423 -3.5423 -3.4723 -3.4723 2.7983 2.7983 2.9033 2.9033 4.3622 4.3622 4.5345 4.5345 4.8202 4.8202 5.1827 5.1827 5.6429 5.6429 5.8242 5.8242 6.1801 6.1801 6.4044 6.4044 6.5534 6.5534 6.7355 6.7355 7.0909 7.0909 7.5318 7.5318 7.7068 7.7068 8.4388 8.4388 11.8767 11.8767 11.8979 11.8979 k = 0.7161-0.2074-0.5888 ( 2720 PWs) bands (ev): -3.5784 -3.5784 -3.5049 -3.5049 2.8293 2.8293 2.9313 2.9313 4.3949 4.3949 4.5604 4.5604 4.8092 4.8092 5.1878 5.1878 5.6359 5.6359 5.8176 5.8176 6.2176 6.2176 6.4070 6.4070 6.5548 6.5548 6.7625 6.7625 7.1344 7.1344 7.5491 7.5491 7.7249 7.7249 8.4657 8.4657 11.9214 11.9214 11.9516 11.9516 k = 0.7099-0.1974-0.5695 ( 2718 PWs) bands (ev): -3.6156 -3.6156 -3.5387 -3.5387 2.8624 2.8624 2.9627 2.9627 4.4251 4.4251 4.5823 4.5823 4.7999 4.7999 5.1922 5.1922 5.6293 5.6293 5.8116 5.8116 6.2534 6.2534 6.4111 6.4111 6.5572 6.5572 6.7916 6.7916 7.1797 7.1797 7.5703 7.5703 7.7423 7.7423 8.4947 8.4947 11.9696 11.9696 12.0136 12.0136 k = 0.7037-0.1874-0.5502 ( 2716 PWs) bands (ev): -3.6536 -3.6536 -3.5733 -3.5733 2.8972 2.8972 2.9971 2.9971 4.4526 4.4526 4.6000 4.6000 4.7928 4.7928 5.1959 5.1959 5.6232 5.6232 5.8062 5.8062 6.2862 6.2862 6.4176 6.4176 6.5606 6.5606 6.8227 6.8227 7.2265 7.2265 7.5963 7.5963 7.7590 7.7590 8.5258 8.5258 12.0233 12.0233 12.0815 12.0815 k = 0.6976-0.1774-0.5309 ( 2716 PWs) bands (ev): -3.6924 -3.6924 -3.6087 -3.6087 2.9331 2.9331 3.0342 3.0342 4.4776 4.4776 4.6136 4.6136 4.7879 4.7879 5.1987 5.1987 5.6182 5.6182 5.8015 5.8015 6.3142 6.3142 6.4282 6.4282 6.5650 6.5650 6.8560 6.8560 7.2742 7.2742 7.6274 7.6274 7.7754 7.7754 8.5590 8.5590 12.0829 12.0829 12.1542 12.1542 k = 0.6914-0.1674-0.5116 ( 2718 PWs) bands (ev): -3.7316 -3.7316 -3.6447 -3.6447 2.9697 2.9697 3.0736 3.0736 4.4999 4.4999 4.6231 4.6231 4.7854 4.7854 5.2008 5.2008 5.6143 5.6143 5.7974 5.7974 6.3360 6.3360 6.4440 6.4440 6.5703 6.5703 6.8912 6.8912 7.3220 7.3220 7.6641 7.6641 7.7919 7.7919 8.5942 8.5942 12.1480 12.1480 12.2314 12.2314 k = 0.6852-0.1574-0.4923 ( 2722 PWs) bands (ev): -3.7713 -3.7713 -3.6812 -3.6812 3.0065 3.0065 3.1149 3.1149 4.5198 4.5198 4.6295 4.6295 4.7849 4.7849 5.2019 5.2019 5.6119 5.6119 5.7941 5.7941 6.3516 6.3516 6.4647 6.4647 6.5765 6.5765 6.9284 6.9284 7.3697 7.3697 7.7057 7.7057 7.8098 7.8098 8.6314 8.6314 12.2186 12.2186 12.3125 12.3125 k = 0.6791-0.1474-0.4730 ( 2722 PWs) bands (ev): -3.8111 -3.8111 -3.7179 -3.7179 3.0429 3.0429 3.1577 3.1577 4.5373 4.5373 4.6334 4.6334 4.7857 4.7857 5.2021 5.2021 5.6112 5.6112 5.7915 5.7915 6.3627 6.3627 6.4885 6.4885 6.5837 6.5837 6.9676 6.9676 7.4170 7.4170 7.7494 7.7494 7.8322 7.8322 8.6705 8.6705 12.2942 12.2942 12.3974 12.3974 k = 0.6729-0.1375-0.4538 ( 2720 PWs) bands (ev): -3.8509 -3.8509 -3.7546 -3.7546 3.0784 3.0784 3.2015 3.2015 4.5528 4.5528 4.6357 4.6357 4.7873 4.7873 5.2015 5.2015 5.6123 5.6123 5.7898 5.7898 6.3714 6.3714 6.5132 6.5132 6.5919 6.5919 7.0085 7.0085 7.4640 7.4640 7.7880 7.7880 7.8663 7.8663 8.7114 8.7114 12.3743 12.3743 12.4855 12.4855 k = 0.6667-0.1275-0.4345 ( 2724 PWs) bands (ev): -3.8907 -3.8907 -3.7914 -3.7914 3.1125 3.1125 3.2460 3.2460 4.5666 4.5666 4.6371 4.6371 4.7891 4.7891 5.2001 5.2001 5.6151 5.6151 5.7889 5.7889 6.3788 6.3788 6.5372 6.5372 6.6013 6.6013 7.0511 7.0511 7.5111 7.5111 7.8156 7.8156 7.9178 7.9178 8.7540 8.7540 12.4585 12.4585 12.5765 12.5765 k = 0.6605-0.1175-0.4152 ( 2726 PWs) bands (ev): -3.9302 -3.9302 -3.8279 -3.8279 3.1447 3.1447 3.2909 3.2909 4.5790 4.5790 4.6379 4.6379 4.7908 4.7908 5.1981 5.1981 5.6195 5.6195 5.7889 5.7889 6.3860 6.3860 6.5593 6.5593 6.6121 6.6121 7.0952 7.0952 7.5590 7.5590 7.8360 7.8360 7.9823 7.9823 8.7979 8.7979 12.5462 12.5462 12.6701 12.6701 k = 0.6544-0.1075-0.3959 ( 2736 PWs) bands (ev): -3.9693 -3.9693 -3.8642 -3.8642 3.1744 3.1744 3.3358 3.3358 4.5901 4.5901 4.6386 4.6386 4.7925 4.7925 5.1953 5.1953 5.6255 5.6255 5.7899 5.7899 6.3933 6.3933 6.5786 6.5786 6.6244 6.6244 7.1404 7.1404 7.6082 7.6082 7.8543 7.8543 8.0543 8.0543 8.8431 8.8431 12.6368 12.6368 12.7660 12.7660 k = 0.6482-0.0975-0.3766 ( 2738 PWs) bands (ev): -4.0078 -4.0078 -3.8999 -3.8999 3.2013 3.2013 3.3803 3.3803 4.6000 4.6000 4.6397 4.6397 4.7944 4.7944 5.1921 5.1921 5.6327 5.6327 5.7919 5.7919 6.4009 6.4009 6.5950 6.5950 6.6385 6.6385 7.1864 7.1864 7.6593 7.6593 7.8730 7.8730 8.1311 8.1311 8.8893 8.8893 12.7294 12.7294 12.8637 12.8637 k = 0.6420-0.0875-0.3573 ( 2738 PWs) bands (ev): -4.0457 -4.0457 -3.9351 -3.9351 3.2252 3.2252 3.4241 3.4241 4.6074 4.6074 4.6422 4.6422 4.7968 4.7968 5.1885 5.1885 5.6410 5.6410 5.7949 5.7949 6.4091 6.4091 6.6088 6.6088 6.6536 6.6536 7.2327 7.2327 7.7129 7.7129 7.8937 7.8937 8.2111 8.2111 8.9362 8.9362 12.8233 12.8233 12.9629 12.9629 k = 0.6358-0.0776-0.3380 ( 2738 PWs) bands (ev): -4.0828 -4.0828 -3.9696 -3.9696 3.2458 3.2458 3.4669 3.4669 4.6111 4.6111 4.6475 4.6475 4.8003 4.8003 5.1844 5.1844 5.6500 5.6500 5.7989 5.7989 6.4179 6.4179 6.6207 6.6207 6.6689 6.6689 7.2787 7.2787 7.7689 7.7689 7.9178 7.9178 8.2930 8.2930 8.9836 8.9836 12.9176 12.9176 13.0631 13.0631 k = 0.6297-0.0676-0.3187 ( 2742 PWs) bands (ev): -4.1189 -4.1189 -4.0032 -4.0032 3.2631 3.2631 3.5085 3.5085 4.6107 4.6107 4.6553 4.6553 4.8055 4.8055 5.1800 5.1800 5.6596 5.6596 5.8039 5.8039 6.4273 6.4273 6.6313 6.6313 6.6836 6.6836 7.3233 7.3233 7.8273 7.8273 7.9468 7.9468 8.3760 8.3760 9.0312 9.0312 13.0112 13.0112 13.1638 13.1638 k = 0.6235-0.0576-0.2994 ( 2738 PWs) bands (ev): -4.1541 -4.1541 -4.0359 -4.0359 3.2771 3.2771 3.5484 3.5484 4.6076 4.6076 4.6642 4.6642 4.8129 4.8129 5.1755 5.1755 5.6694 5.6694 5.8101 5.8101 6.4372 6.4372 6.6410 6.6410 6.6973 6.6973 7.3658 7.3658 7.8877 7.8877 7.9829 7.9829 8.4594 8.4594 9.0786 9.0786 13.1030 13.1030 13.2643 13.2643 k = 0.6173-0.0476-0.2801 ( 2734 PWs) bands (ev): -4.1881 -4.1881 -4.0676 -4.0676 3.2881 3.2881 3.5865 3.5865 4.6029 4.6029 4.6725 4.6725 4.8230 4.8230 5.1707 5.1707 5.6793 5.6793 5.8173 5.8173 6.4476 6.4476 6.6501 6.6501 6.7096 6.7096 7.4052 7.4052 7.9489 7.9489 8.0280 8.0280 8.5424 8.5424 9.1257 9.1257 13.1918 13.1918 13.3638 13.3638 k = 0.6111-0.0376-0.2608 ( 2734 PWs) bands (ev): -4.2209 -4.2209 -4.0982 -4.0982 3.2961 3.2961 3.6225 3.6225 4.5973 4.5973 4.6796 4.6796 4.8359 4.8359 5.1656 5.1656 5.6890 5.6890 5.8252 5.8252 6.4586 6.4586 6.6585 6.6585 6.7204 6.7204 7.4405 7.4405 8.0104 8.0104 8.0839 8.0839 8.6245 8.6245 9.1721 9.1721 13.2762 13.2762 13.4611 13.4611 k = 0.6050-0.0276-0.2415 ( 2740 PWs) bands (ev): -4.2524 -4.2524 -4.1275 -4.1275 3.3015 3.3015 3.6561 3.6561 4.5913 4.5913 4.6849 4.6849 4.8514 4.8514 5.1604 5.1604 5.6985 5.6985 5.8339 5.8339 6.4699 6.4699 6.6664 6.6664 6.7298 6.7298 7.4713 7.4713 8.0729 8.0729 8.1499 8.1499 8.7050 8.7050 9.2176 9.2176 13.3541 13.3541 13.5547 13.5547 k = 0.5988-0.0176-0.2222 ( 2744 PWs) bands (ev): -4.2825 -4.2825 -4.1556 -4.1556 3.3045 3.3045 3.6872 3.6872 4.5853 4.5853 4.6887 4.6887 4.8689 4.8689 5.1551 5.1551 5.7076 5.7076 5.8433 5.8433 6.4816 6.4816 6.6738 6.6738 6.7377 6.7377 7.4973 7.4973 8.1388 8.1388 8.2236 8.2236 8.7837 8.7837 9.2619 9.2619 13.4230 13.4230 13.6419 13.6419 k = 0.5926-0.0077-0.2029 ( 2744 PWs) bands (ev): -4.3112 -4.3112 -4.1823 -4.1823 3.3057 3.3057 3.7156 3.7156 4.5796 4.5796 4.6913 4.6913 4.8879 4.8879 5.1498 5.1498 5.7164 5.7164 5.8531 5.8531 6.4937 6.4937 6.6807 6.6807 6.7441 6.7441 7.5187 7.5187 8.2095 8.2095 8.3029 8.3029 8.8600 8.8600 9.3050 9.3050 13.4784 13.4784 13.7159 13.7159 k = 0.5864 0.0023-0.1836 ( 2744 PWs) bands (ev): -4.3383 -4.3383 -4.2076 -4.2076 3.3052 3.3052 3.7413 3.7413 4.5745 4.5745 4.6929 4.6929 4.9076 4.9076 5.1445 5.1445 5.7247 5.7247 5.8630 5.8630 6.5060 6.5060 6.6871 6.6871 6.7492 6.7492 7.5361 7.5361 8.2852 8.2852 8.3861 8.3861 8.9336 8.9336 9.3467 9.3467 13.5144 13.5144 13.7490 13.7490 k = 0.5803 0.0123-0.1643 ( 2746 PWs) bands (ev): -4.3638 -4.3638 -4.2314 -4.2314 3.3034 3.3034 3.7643 3.7643 4.5700 4.5700 4.6939 4.6939 4.9274 4.9274 5.1392 5.1392 5.7326 5.7326 5.8730 5.8730 6.5185 6.5185 6.6929 6.6929 6.7529 6.7529 7.5500 7.5500 8.3654 8.3654 8.4720 8.4720 9.0042 9.0042 9.3869 9.3869 13.5241 13.5241 13.7003 13.7003 k = 0.5741 0.0223-0.1451 ( 2742 PWs) bands (ev): -4.3876 -4.3876 -4.2537 -4.2537 3.3006 3.3006 3.7845 3.7845 4.5663 4.5663 4.6945 4.6945 4.9468 4.9468 5.1341 5.1341 5.7402 5.7402 5.8829 5.8829 6.5311 6.5311 6.6983 6.6983 6.7554 6.7554 7.5610 7.5610 8.4491 8.4491 8.5597 8.5597 9.0715 9.0715 9.4257 9.4257 13.5043 13.5043 13.6155 13.6155 k = 0.5679 0.0323-0.1258 ( 2744 PWs) bands (ev): -4.4097 -4.4097 -4.2743 -4.2743 3.2971 3.2971 3.8021 3.8021 4.5633 4.5633 4.6948 4.6948 4.9652 4.9652 5.1293 5.1293 5.7472 5.7472 5.8924 5.8924 6.5438 6.5438 6.7031 6.7031 6.7566 6.7566 7.5695 7.5695 8.5349 8.5349 8.6480 8.6480 9.1352 9.1352 9.4631 9.4631 13.4576 13.4576 13.5204 13.5204 k = 0.5617 0.0423-0.1065 ( 2740 PWs) bands (ev): -4.4301 -4.4301 -4.2933 -4.2933 3.2931 3.2931 3.8172 3.8172 4.5611 4.5611 4.6952 4.6952 4.9824 4.9824 5.1248 5.1248 5.7538 5.7538 5.9015 5.9015 6.5564 6.5564 6.7075 6.7075 6.7566 6.7566 7.5762 7.5762 8.6214 8.6214 8.7360 8.7360 9.1951 9.1951 9.4995 9.4995 13.3873 13.3873 13.4241 13.4241 k = 0.5556 0.0522-0.0872 ( 2740 PWs) bands (ev): -4.4486 -4.4486 -4.3107 -4.3107 3.2889 3.2889 3.8299 3.8299 4.5594 4.5594 4.6956 4.6956 4.9980 4.9980 5.1208 5.1208 5.7600 5.7600 5.9100 5.9100 6.5690 6.5690 6.7114 6.7114 6.7556 6.7556 7.5813 7.5813 8.7067 8.7067 8.8223 8.8223 9.2510 9.2510 9.5352 9.5352 13.2952 13.2952 13.3347 13.3347 k = 0.5494 0.0622-0.0679 ( 2734 PWs) bands (ev): -4.4654 -4.4654 -4.3263 -4.3263 3.2846 3.2846 3.8404 3.8404 4.5584 4.5584 4.6961 4.6961 5.0119 5.0119 5.1174 5.1174 5.7656 5.7656 5.9179 5.9179 6.5813 6.5813 6.7148 6.7148 6.7536 6.7536 7.5853 7.5853 8.7888 8.7888 8.9059 8.9059 9.3023 9.3023 9.5705 9.5705 13.1930 13.1930 13.2481 13.2481 k = 0.5432 0.0722-0.0486 ( 2728 PWs) bands (ev): -4.4802 -4.4802 -4.3401 -4.3401 3.2805 3.2805 3.8491 3.8491 4.5577 4.5577 4.6967 4.6967 5.0237 5.0237 5.1148 5.1148 5.7707 5.7707 5.9251 5.9251 6.5933 6.5933 6.7177 6.7177 6.7508 6.7508 7.5883 7.5883 8.8655 8.8655 8.9855 8.9855 9.3486 9.3486 9.6058 9.6058 13.0905 13.0905 13.1615 13.1615 k = 0.5370 0.0822-0.0293 ( 2726 PWs) bands (ev): -4.4931 -4.4931 -4.3521 -4.3521 3.2766 3.2766 3.8560 3.8560 4.5574 4.5574 4.6975 4.6975 5.0334 5.0334 5.1129 5.1129 5.7752 5.7752 5.9314 5.9314 6.6048 6.6048 6.7202 6.7202 6.7473 6.7473 7.5906 7.5906 8.9348 8.9348 9.0598 9.0598 9.3894 9.3894 9.6413 9.6413 12.9924 12.9924 13.0772 13.0772 k = 0.5309 0.0922-0.0100 ( 2716 PWs) bands (ev): -4.5040 -4.5040 -4.3624 -4.3624 3.2731 3.2731 3.8614 3.8614 4.5574 4.5574 4.6984 4.6984 5.0409 5.0409 5.1120 5.1120 5.7791 5.7791 5.9369 5.9369 6.6156 6.6156 6.7224 6.7224 6.7433 6.7433 7.5922 7.5922 8.9949 8.9949 9.1272 9.1272 9.4242 9.4242 9.6763 9.6763 12.9018 12.9018 12.9981 12.9981 k = 0.5247 0.1022 0.0093 ( 2714 PWs) bands (ev): -4.5130 -4.5130 -4.3708 -4.3708 3.2701 3.2701 3.8656 3.8656 4.5574 4.5574 4.6992 4.6992 5.0463 5.0463 5.1119 5.1119 5.7823 5.7823 5.9413 5.9413 6.6255 6.6255 6.7240 6.7240 6.7390 6.7390 7.5935 7.5935 9.0445 9.0445 9.1858 9.1858 9.4528 9.4528 9.7097 9.7097 12.8221 12.8221 12.9277 12.9277 k = 0.5185 0.1122 0.0286 ( 2708 PWs) bands (ev): -4.5200 -4.5200 -4.3773 -4.3773 3.2677 3.2677 3.8686 3.8686 4.5575 4.5575 4.7000 4.7000 5.0500 5.0500 5.1123 5.1123 5.7849 5.7849 5.9448 5.9448 6.6341 6.6341 6.7253 6.7253 6.7348 6.7348 7.5943 7.5943 9.0831 9.0831 9.2339 9.2339 9.4751 9.4751 9.7395 9.7395 12.7561 12.7561 12.8690 12.8690 k = 0.5123 0.1221 0.0479 ( 2706 PWs) bands (ev): -4.5251 -4.5251 -4.3820 -4.3820 3.2659 3.2659 3.8707 3.8707 4.5576 4.5576 4.7006 4.7006 5.0522 5.0522 5.1130 5.1130 5.7867 5.7867 5.9474 5.9474 6.6410 6.6410 6.7260 6.7260 6.7312 6.7312 7.5949 7.5949 9.1105 9.1105 9.2696 9.2696 9.4913 9.4913 9.7631 9.7631 12.7066 12.7066 12.8248 12.8248 k = 0.5062 0.1321 0.0672 ( 2708 PWs) bands (ev): -4.5281 -4.5281 -4.3849 -4.3849 3.2649 3.2649 3.8719 3.8719 4.5577 4.5577 4.7010 4.7010 5.0534 5.0534 5.1135 5.1135 5.7878 5.7878 5.9489 5.9489 6.6455 6.6455 6.7261 6.7261 6.7290 6.7290 7.5952 7.5952 9.1269 9.1269 9.2915 9.2915 9.5011 9.5011 9.7783 9.7783 12.6760 12.6760 12.7973 12.7973 k = 0.5000 0.1421 0.0865 ( 2708 PWs) bands (ev): -4.5291 -4.5291 -4.3858 -4.3858 3.2645 3.2645 3.8723 3.8723 4.5577 4.5577 4.7011 4.7011 5.0537 5.0537 5.1137 5.1137 5.7881 5.7881 5.9494 5.9494 6.6471 6.6471 6.7258 6.7258 6.7284 6.7284 7.5953 7.5953 9.1323 9.1323 9.2989 9.2989 9.5044 9.5044 9.7836 9.7836 12.6656 12.6656 12.7880 12.7880 k = 0.5000 0.1421 0.0865 ( 2708 PWs) bands (ev): -4.5291 -4.5291 -4.3858 -4.3858 3.2645 3.2645 3.8723 3.8723 4.5577 4.5577 4.7011 4.7011 5.0537 5.0537 5.1137 5.1137 5.7881 5.7881 5.9494 5.9494 6.6471 6.6471 6.7258 6.7258 6.7284 6.7284 7.5953 7.5953 9.1323 9.1323 9.2989 9.2989 9.5044 9.5044 9.7836 9.7836 12.6656 12.6656 12.7880 12.7880 k = 0.4792 0.1362 0.0829 ( 2708 PWs) bands (ev): -4.5380 -4.5380 -4.3762 -4.3762 3.2523 3.2523 3.8823 3.8823 4.5580 4.5580 4.7012 4.7012 5.0535 5.0535 5.1135 5.1135 5.7882 5.7882 5.9494 5.9494 6.6466 6.6466 6.7258 6.7258 6.7285 6.7285 7.6008 7.6008 9.1300 9.1300 9.3020 9.3020 9.5023 9.5023 9.7864 9.7864 12.6636 12.6636 12.7897 12.7897 k = 0.4583 0.1303 0.0793 ( 2708 PWs) bands (ev): -4.5598 -4.5598 -4.3523 -4.3523 3.2183 3.2183 3.9100 3.9100 4.5590 4.5590 4.7016 4.7016 5.0527 5.0527 5.1130 5.1130 5.7882 5.7882 5.9494 5.9494 6.6452 6.6452 6.7257 6.7257 6.7287 6.7287 7.6170 7.6170 9.1234 9.1234 9.3108 9.3108 9.4964 9.4964 9.7945 9.7945 12.6580 12.6580 12.7944 12.7944 k = 0.4375 0.1243 0.0757 ( 2708 PWs) bands (ev): -4.5876 -4.5876 -4.3212 -4.3212 3.1676 3.1676 3.9501 3.9501 4.5606 4.5606 4.7022 4.7022 5.0513 5.0513 5.1122 5.1122 5.7883 5.7883 5.9495 5.9495 6.6429 6.6429 6.7254 6.7254 6.7290 6.7290 7.6438 7.6438 9.1138 9.1138 9.3242 9.3242 9.4873 9.4873 9.8073 9.8073 12.6495 12.6495 12.8012 12.8012 k = 0.4167 0.1184 0.0721 ( 2702 PWs) bands (ev): -4.6175 -4.6175 -4.2867 -4.2867 3.1056 3.1056 3.9974 3.9974 4.5628 4.5628 4.7030 4.7030 5.0496 5.0496 5.1112 5.1112 5.7885 5.7885 5.9497 5.9497 6.6400 6.6400 6.7252 6.7252 6.7294 6.7294 7.6809 7.6809 9.1023 9.1023 9.3410 9.3410 9.4758 9.4758 9.8239 9.8239 12.6387 12.6387 12.8091 12.8091 k = 0.3958 0.1125 0.0685 ( 2708 PWs) bands (ev): -4.6479 -4.6479 -4.2504 -4.2504 3.0365 3.0365 4.0479 4.0479 4.5656 4.5656 4.7039 4.7039 5.0472 5.0472 5.1097 5.1097 5.7887 5.7887 5.9499 5.9499 6.6367 6.6367 6.7247 6.7247 6.7296 6.7296 7.7279 7.7279 9.0897 9.0897 9.3602 9.3602 9.4628 9.4628 9.8434 9.8434 12.6260 12.6260 12.8169 12.8169 k = 0.3750 0.1066 0.0649 ( 2714 PWs) bands (ev): -4.6780 -4.6780 -4.2133 -4.2133 2.9632 2.9632 4.0989 4.0989 4.5693 4.5693 4.7052 4.7052 5.0444 5.0444 5.1080 5.1080 5.7888 5.7888 5.9500 5.9500 6.6330 6.6330 6.7242 6.7242 6.7298 6.7298 7.7844 7.7844 9.0768 9.0768 9.3812 9.3812 9.4488 9.4488 9.8650 9.8650 12.6117 12.6117 12.8238 12.8238 k = 0.3542 0.1007 0.0612 ( 2711 PWs) bands (ev): -4.7073 -4.7073 -4.1760 -4.1760 2.8877 2.8877 4.1487 4.1487 4.5738 4.5738 4.7066 4.7066 5.0412 5.0412 5.1060 5.1060 5.7890 5.7890 5.9502 5.9502 6.6292 6.6292 6.7236 6.7236 6.7300 6.7300 7.8497 7.8497 9.0639 9.0639 9.4036 9.4036 9.4345 9.4345 9.8882 9.8882 12.5954 12.5954 12.8286 12.8286 k = 0.3333 0.0947 0.0576 ( 2705 PWs) bands (ev): -4.7356 -4.7356 -4.1387 -4.1387 2.8115 2.8115 4.1961 4.1961 4.5791 4.5791 4.7082 4.7082 5.0377 5.0377 5.1039 5.1039 5.7893 5.7893 5.9504 5.9504 6.6255 6.6255 6.7231 6.7231 6.7302 6.7302 7.9232 7.9232 9.0513 9.0513 9.4201 9.4201 9.4270 9.4270 9.9124 9.9124 12.5766 12.5766 12.8302 12.8302 k = 0.3125 0.0888 0.0540 ( 2699 PWs) bands (ev): -4.7627 -4.7627 -4.1019 -4.1019 2.7358 2.7358 4.2403 4.2403 4.5853 4.5853 4.7099 4.7099 5.0338 5.0338 5.1015 5.1015 5.7896 5.7896 5.9508 5.9508 6.6218 6.6218 6.7225 6.7225 6.7302 6.7302 8.0042 8.0042 9.0391 9.0391 9.4060 9.4060 9.4512 9.4512 9.9373 9.9373 12.5543 12.5543 12.8272 12.8272 k = 0.2917 0.0829 0.0504 ( 2702 PWs) bands (ev): -4.7885 -4.7885 -4.0658 -4.0658 2.6613 2.6613 4.2806 4.2806 4.5924 4.5924 4.7118 4.7118 5.0296 5.0296 5.0990 5.0990 5.7899 5.7899 5.9511 5.9511 6.6181 6.6181 6.7218 6.7218 6.7301 6.7301 8.0917 8.0917 9.0276 9.0276 9.3923 9.3923 9.4760 9.4760 9.9624 9.9624 12.5267 12.5267 12.8183 12.8183 k = 0.2708 0.0770 0.0468 ( 2705 PWs) bands (ev): -4.8128 -4.8128 -4.0307 -4.0307 2.5890 2.5890 4.3168 4.3168 4.6006 4.6006 4.7138 4.7138 5.0251 5.0251 5.0963 5.0963 5.7902 5.7902 5.9514 5.9514 6.6147 6.6147 6.7210 6.7210 6.7299 6.7299 8.1849 8.1849 9.0168 9.0168 9.3792 9.3792 9.5015 9.5015 9.9874 9.9874 12.4915 12.4915 12.8029 12.8029 k = 0.2500 0.0711 0.0432 ( 2711 PWs) bands (ev): -4.8355 -4.8355 -3.9969 -3.9969 2.5195 2.5195 4.3488 4.3488 4.6097 4.6097 4.7157 4.7157 5.0205 5.0205 5.0935 5.0935 5.7906 5.7906 5.9517 5.9517 6.6115 6.6115 6.7202 6.7202 6.7297 6.7297 8.2826 8.2826 9.0067 9.0067 9.3669 9.3669 9.5275 9.5275 10.0120 10.0120 12.4454 12.4454 12.7818 12.7818 k = 0.2292 0.0651 0.0396 ( 2717 PWs) bands (ev): -4.8567 -4.8567 -3.9645 -3.9645 2.4534 2.4534 4.3766 4.3766 4.6197 4.6197 4.7178 4.7178 5.0158 5.0158 5.0908 5.0908 5.7908 5.7908 5.9519 5.9519 6.6087 6.6087 6.7195 6.7195 6.7294 6.7294 8.3836 8.3836 8.9974 8.9974 9.3553 9.3553 9.5542 9.5542 10.0360 10.0360 12.3853 12.3853 12.7573 12.7573 k = 0.2083 0.0592 0.0360 ( 2717 PWs) bands (ev): -4.8762 -4.8762 -3.9340 -3.9340 2.3912 2.3912 4.4002 4.4002 4.6304 4.6304 4.7198 4.7198 5.0111 5.0111 5.0880 5.0880 5.7912 5.7912 5.9523 5.9523 6.6061 6.6061 6.7187 6.7187 6.7291 6.7291 8.4864 8.4864 8.9891 8.9891 9.3446 9.3446 9.5816 9.5816 10.0590 10.0590 12.3098 12.3098 12.7330 12.7330 k = 0.1875 0.0533 0.0324 ( 2720 PWs) bands (ev): -4.8939 -4.8939 -3.9054 -3.9054 2.3334 2.3334 4.4200 4.4200 4.6415 4.6415 4.7217 4.7217 5.0065 5.0065 5.0854 5.0854 5.7916 5.7916 5.9527 5.9527 6.6037 6.6037 6.7180 6.7180 6.7288 6.7288 8.5893 8.5893 8.9817 8.9817 9.3349 9.3349 9.6100 9.6100 10.0808 10.0808 12.2199 12.2199 12.7113 12.7113 k = 0.1667 0.0474 0.0288 ( 2717 PWs) bands (ev): -4.9099 -4.9099 -3.8791 -3.8791 2.2804 2.2804 4.4364 4.4364 4.6528 4.6528 4.7236 4.7236 5.0019 5.0019 5.0828 5.0828 5.7920 5.7920 5.9531 5.9531 6.6017 6.6017 6.7173 6.7173 6.7285 6.7285 8.6900 8.6900 8.9755 8.9755 9.3261 9.3261 9.6397 9.6397 10.1011 10.1011 12.1194 12.1194 12.6933 12.6933 k = 0.1458 0.0414 0.0252 ( 2720 PWs) bands (ev): -4.9241 -4.9241 -3.8552 -3.8552 2.2327 2.2327 4.4497 4.4497 4.6637 4.6637 4.7254 4.7254 4.9977 4.9977 5.0804 5.0804 5.7923 5.7923 5.9534 5.9534 6.5999 6.5999 6.7167 6.7167 6.7281 6.7281 8.7858 8.7858 8.9710 8.9710 9.3183 9.3183 9.6709 9.6709 10.1197 10.1197 12.0127 12.0127 12.6788 12.6788 k = 0.1250 0.0355 0.0216 ( 2735 PWs) bands (ev): -4.9365 -4.9365 -3.8341 -3.8341 2.1906 2.1906 4.4604 4.4604 4.6737 4.6737 4.7269 4.7269 4.9937 4.9937 5.0782 5.0782 5.7926 5.7926 5.9537 5.9537 6.5983 6.5983 6.7159 6.7159 6.7277 6.7277 8.8716 8.8716 8.9706 8.9706 9.3115 9.3115 9.7038 9.7038 10.1363 10.1363 11.9045 11.9045 12.6674 12.6674 k = 0.1042 0.0296 0.0180 ( 2736 PWs) bands (ev): -4.9470 -4.9470 -3.8158 -3.8158 2.1545 2.1545 4.4689 4.4689 4.6829 4.6829 4.7283 4.7283 4.9901 4.9901 5.0763 5.0763 5.7929 5.7929 5.9539 5.9539 6.5970 6.5970 6.7154 6.7154 6.7274 6.7274 8.9299 8.9299 8.9891 8.9891 9.3058 9.3058 9.7384 9.7384 10.1508 10.1508 11.7996 11.7996 12.6585 12.6585 k = 0.0833 0.0237 0.0144 ( 2736 PWs) bands (ev): -4.9556 -4.9556 -3.8006 -3.8006 2.1245 2.1245 4.4755 4.4755 4.6909 4.6909 4.7296 4.7296 4.9870 4.9870 5.0746 5.0746 5.7931 5.7931 5.9541 5.9541 6.5959 6.5959 6.7150 6.7150 6.7272 6.7272 8.9429 8.9429 9.0419 9.0419 9.3010 9.3010 9.7736 9.7736 10.1629 10.1629 11.7028 11.7028 12.6517 12.6517 k = 0.0625 0.0178 0.0108 ( 2742 PWs) bands (ev): -4.9624 -4.9624 -3.7886 -3.7886 2.1009 2.1009 4.4805 4.4805 4.6972 4.6972 4.7306 4.7306 4.9845 4.9845 5.0732 5.0732 5.7932 5.7932 5.9542 5.9542 6.5951 6.5951 6.7146 6.7146 6.7270 6.7270 8.9437 8.9437 9.0936 9.0936 9.2974 9.2974 9.8071 9.8071 10.1725 10.1725 11.6192 11.6192 12.6467 12.6467 k = 0.0417 0.0118 0.0072 ( 2733 PWs) bands (ev): -4.9672 -4.9672 -3.7799 -3.7799 2.0840 2.0840 4.4839 4.4839 4.7019 4.7019 4.7313 4.7313 4.9827 4.9827 5.0724 5.0724 5.7933 5.7933 5.9544 5.9544 6.5945 6.5945 6.7144 6.7144 6.7268 6.7268 8.9430 8.9430 9.1323 9.1323 9.2948 9.2948 9.8357 9.8357 10.1795 10.1795 11.5541 11.5541 12.6433 12.6433 k = 0.0208 0.0059 0.0036 ( 2733 PWs) bands (ev): -4.9701 -4.9701 -3.7747 -3.7747 2.0737 2.0737 4.4859 4.4859 4.7048 4.7048 4.7318 4.7318 4.9816 4.9816 5.0718 5.0718 5.7934 5.7934 5.9545 5.9545 6.5942 6.5942 6.7143 6.7143 6.7267 6.7267 8.9423 8.9423 9.1558 9.1558 9.2932 9.2932 9.8552 9.8552 10.1837 10.1837 11.5125 11.5125 12.6413 12.6413 k = 0.0000 0.0000 0.0000 ( 2727 PWs) bands (ev): -4.9710 -4.9710 -3.7729 -3.7729 2.0703 2.0703 4.4866 4.4866 4.7057 4.7057 4.7320 4.7320 4.9813 4.9813 5.0716 5.0716 5.7935 5.7935 5.9546 5.9546 6.5941 6.5941 6.7142 6.7142 6.7267 6.7267 8.9421 8.9421 9.1637 9.1637 9.2926 9.2926 9.8622 9.8622 10.1851 10.1851 11.4981 11.4981 12.6406 12.6406 k = 0.0000 0.0000 0.0000 ( 2727 PWs) bands (ev): -4.9710 -4.9710 -3.7729 -3.7729 2.0703 2.0703 4.4866 4.4866 4.7057 4.7057 4.7320 4.7320 4.9813 4.9813 5.0716 5.0716 5.7935 5.7935 5.9546 5.9546 6.5941 6.5941 6.7142 6.7142 6.7267 6.7267 8.9421 8.9421 9.1637 9.1637 9.2926 9.2926 9.8622 9.8622 10.1851 10.1851 11.4981 11.4981 12.6406 12.6406 k = 0.0061-0.0099-0.0191 ( 2741 PWs) bands (ev): -4.9700 -4.9700 -3.7722 -3.7722 2.0715 2.0715 4.4859 4.4859 4.7051 4.7051 4.7311 4.7311 4.9810 4.9810 5.0714 5.0714 5.7931 5.7931 5.9540 5.9540 6.5934 6.5934 6.7140 6.7140 6.7266 6.7266 8.9324 8.9324 9.1577 9.1577 9.2953 9.2953 9.8596 9.8596 10.1773 10.1773 11.5029 11.5029 12.6481 12.6481 k = 0.0122-0.0198-0.0382 ( 2749 PWs) bands (ev): -4.9668 -4.9668 -3.7699 -3.7699 2.0751 2.0751 4.4839 4.4839 4.7030 4.7030 4.7288 4.7288 4.9807 4.9807 5.0713 5.0713 5.7922 5.7922 5.9528 5.9528 6.5915 6.5915 6.7132 6.7132 6.7261 6.7261 8.9040 8.9040 9.1422 9.1422 9.3002 9.3002 9.8514 9.8514 10.1549 10.1549 11.5168 11.5168 12.6701 12.6701 k = 0.0184-0.0297-0.0573 ( 2751 PWs) bands (ev): -4.9615 -4.9615 -3.7661 -3.7661 2.0811 2.0811 4.4806 4.4806 4.6990 4.6990 4.7256 4.7256 4.9800 4.9800 5.0712 5.0712 5.7908 5.7908 5.9507 5.9507 6.5884 6.5884 6.7120 6.7120 6.7254 6.7254 8.8585 8.8585 9.1216 9.1216 9.3018 9.3018 9.8368 9.8368 10.1213 10.1213 11.5384 11.5384 12.7060 12.7060 k = 0.0245-0.0396-0.0765 ( 2747 PWs) bands (ev): -4.9541 -4.9541 -3.7609 -3.7609 2.0895 2.0895 4.4756 4.4756 4.6925 4.6925 4.7223 4.7223 4.9788 4.9788 5.0713 5.0713 5.7888 5.7888 5.9479 5.9479 6.5840 6.5840 6.7103 6.7103 6.7245 6.7245 8.7989 8.7989 9.0978 9.0978 9.2959 9.2959 9.8145 9.8145 10.0808 10.0808 11.5661 11.5661 12.7545 12.7545 k = 0.0306-0.0495-0.0956 ( 2749 PWs) bands (ev): -4.9446 -4.9446 -3.7541 -3.7541 2.1003 2.1003 4.4689 4.4689 4.6831 4.6831 4.7192 4.7192 4.9771 4.9771 5.0718 5.0718 5.7864 5.7864 5.9443 5.9443 6.5785 6.5785 6.7081 6.7081 6.7232 6.7232 8.7283 8.7283 9.0709 9.0709 9.2798 9.2798 9.7832 9.7832 10.0384 10.0384 11.5983 11.5983 12.8140 12.8140 k = 0.0367-0.0594-0.1147 ( 2749 PWs) bands (ev): -4.9330 -4.9330 -3.7459 -3.7459 2.1134 2.1134 4.4600 4.4600 4.6708 4.6708 4.7165 4.7165 4.9747 4.9747 5.0728 5.0728 5.7833 5.7833 5.9400 5.9400 6.5719 6.5719 6.7052 6.7052 6.7217 6.7217 8.6497 8.6497 9.0405 9.0405 9.2516 9.2516 9.7432 9.7432 9.9978 9.9978 11.6336 11.6336 12.8825 12.8825 k = 0.0428-0.0692-0.1338 ( 2739 PWs) bands (ev): -4.9194 -4.9194 -3.7363 -3.7363 2.1289 2.1289 4.4488 4.4488 4.6559 4.6559 4.7141 4.7141 4.9718 4.9718 5.0744 5.0744 5.7799 5.7799 5.9350 5.9350 6.5641 6.5641 6.7019 6.7019 6.7198 6.7198 8.5654 8.5654 9.0062 9.0062 9.2102 9.2102 9.6962 9.6962 9.9605 9.9605 11.6713 11.6713 12.9582 12.9582 k = 0.0489-0.0791-0.1529 ( 2741 PWs) bands (ev): -4.9037 -4.9037 -3.7253 -3.7253 2.1467 2.1467 4.4347 4.4347 4.6384 4.6384 4.7117 4.7117 4.9684 4.9684 5.0767 5.0767 5.7760 5.7760 5.9294 5.9294 6.5552 6.5552 6.6979 6.6979 6.7176 6.7176 8.4774 8.4774 8.9674 8.9674 9.1555 9.1555 9.6447 9.6447 9.9264 9.9264 11.7109 11.7109 13.0388 13.0388 k = 0.0551-0.0890-0.1720 ( 2739 PWs) bands (ev): -4.8859 -4.8859 -3.7129 -3.7129 2.1667 2.1667 4.4177 4.4177 4.6184 4.6184 4.7094 4.7094 4.9647 4.9647 5.0795 5.0795 5.7716 5.7716 5.9232 5.9232 6.5453 6.5453 6.6933 6.6933 6.7149 6.7149 8.3875 8.3875 8.9237 8.9237 9.0890 9.0890 9.5907 9.5907 9.8945 9.8945 11.7520 11.7520 13.1222 13.1222 k = 0.0612-0.0989-0.1911 ( 2739 PWs) bands (ev): -4.8662 -4.8662 -3.6992 -3.6992 2.1890 2.1890 4.3975 4.3975 4.5957 4.5957 4.7073 4.7073 4.9611 4.9611 5.0829 5.0829 5.7668 5.7668 5.9166 5.9166 6.5344 6.5344 6.6880 6.6880 6.7118 6.7118 8.2968 8.2968 8.8742 8.8742 9.0133 9.0133 9.5347 9.5347 9.8643 9.8643 11.7947 11.7947 13.2063 13.2063 k = 0.0673-0.1088-0.2103 ( 2737 PWs) bands (ev): -4.8445 -4.8445 -3.6842 -3.6842 2.2135 2.2135 4.3739 4.3739 4.5701 4.5701 4.7052 4.7052 4.9579 4.9579 5.0868 5.0868 5.7616 5.7616 5.9097 5.9097 6.5225 6.5225 6.6822 6.6822 6.7082 6.7082 8.2066 8.2066 8.8175 8.8175 8.9325 8.9325 9.4764 9.4764 9.8352 9.8352 11.8390 11.8390 13.2887 13.2887 k = 0.0734-0.1187-0.2294 ( 2737 PWs) bands (ev): -4.8209 -4.8209 -3.6680 -3.6680 2.2401 2.2401 4.3469 4.3469 4.5415 4.5415 4.7032 4.7032 4.9551 4.9551 5.0909 5.0909 5.7561 5.7561 5.9025 5.9025 6.5096 6.5096 6.6757 6.6757 6.7041 6.7041 8.1177 8.1177 8.7511 8.7511 8.8514 8.8514 9.4151 9.4151 9.8070 9.8070 11.8851 11.8851 13.3666 13.3666 k = 0.0795-0.1286-0.2485 ( 2735 PWs) bands (ev): -4.7954 -4.7954 -3.6506 -3.6506 2.2688 2.2688 4.3166 4.3166 4.5097 4.5097 4.7015 4.7015 4.9531 4.9531 5.0953 5.0953 5.7502 5.7502 5.8954 5.8954 6.4957 6.4957 6.6685 6.6685 6.6994 6.6994 8.0310 8.0310 8.6731 8.6731 8.7747 8.7747 9.3502 9.3502 9.7795 9.7795 11.9329 11.9329 13.4363 13.4363 k = 0.0856-0.1385-0.2676 ( 2737 PWs) bands (ev): -4.7680 -4.7680 -3.6322 -3.6322 2.2995 2.2995 4.2831 4.2831 4.4745 4.4745 4.6998 4.6998 4.9519 4.9519 5.0997 5.0997 5.7438 5.7438 5.8883 5.8883 6.4809 6.4809 6.6607 6.6607 6.6942 6.6942 7.9470 7.9470 8.5849 8.5849 8.7028 8.7028 9.2813 9.2813 9.7527 9.7527 11.9827 11.9827 13.4928 13.4928 k = 0.0918-0.1484-0.2867 ( 2739 PWs) bands (ev): -4.7388 -4.7388 -3.6127 -3.6127 2.3321 2.3321 4.2466 4.2466 4.4360 4.4360 4.6982 4.6982 4.9516 4.9516 5.1041 5.1041 5.7371 5.7371 5.8816 5.8816 6.4652 6.4652 6.6523 6.6523 6.6883 6.6883 7.8662 7.8662 8.4909 8.4909 8.6329 8.6329 9.2085 9.2085 9.7261 9.7261 12.0344 12.0344 13.5320 13.5320 k = 0.0979-0.1583-0.3058 ( 2739 PWs) bands (ev): -4.7079 -4.7079 -3.5923 -3.5923 2.3666 2.3666 4.2073 4.2073 4.3942 4.3942 4.6964 4.6964 4.9522 4.9522 5.1083 5.1083 5.7299 5.7299 5.8753 5.8753 6.4486 6.4486 6.6432 6.6432 6.6818 6.6818 7.7889 7.7889 8.3947 8.3947 8.5632 8.5632 9.1322 9.1322 9.6996 9.6996 12.0880 12.0880 13.5550 13.5550 k = 0.1040-0.1682-0.3250 ( 2741 PWs) bands (ev): -4.6752 -4.6752 -3.5709 -3.5709 2.4029 2.4029 4.1653 4.1653 4.3493 4.3493 4.6945 4.6945 4.9535 4.9535 5.1122 5.1122 5.7222 5.7222 5.8698 5.8698 6.4310 6.4310 6.6335 6.6335 6.6747 6.6747 7.7154 7.7154 8.2984 8.2984 8.4925 8.4925 9.0527 9.0527 9.6729 9.6729 12.1435 12.1435 13.5672 13.5672 k = 0.1101-0.1781-0.3441 ( 2737 PWs) bands (ev): -4.6410 -4.6410 -3.5489 -3.5489 2.4407 2.4407 4.1211 4.1211 4.3017 4.3017 4.6921 4.6921 4.9555 4.9555 5.1157 5.1157 5.7142 5.7142 5.8651 5.8651 6.4125 6.4125 6.6233 6.6233 6.6670 6.6670 7.6457 7.6457 8.2032 8.2032 8.4207 8.4207 8.9706 8.9706 9.6459 9.6459 12.2009 12.2009 13.5731 13.5731 k = 0.1162-0.1880-0.3632 ( 2737 PWs) bands (ev): -4.6051 -4.6051 -3.5261 -3.5261 2.4801 2.4801 4.0747 4.0747 4.2517 4.2517 4.6890 4.6890 4.9580 4.9580 5.1187 5.1187 5.7058 5.7058 5.8614 5.8614 6.3931 6.3931 6.6125 6.6125 6.6587 6.6587 7.5799 7.5799 8.1100 8.1100 8.3479 8.3479 8.8866 8.8866 9.6182 9.6182 12.2601 12.2601 13.5753 13.5753 k = 0.1223-0.1978-0.3823 ( 2733 PWs) bands (ev): -4.5677 -4.5677 -3.5027 -3.5027 2.5208 2.5208 4.0265 4.0265 4.1997 4.1997 4.6853 4.6853 4.9610 4.9610 5.1210 5.1210 5.6972 5.6972 5.8588 5.8588 6.3728 6.3728 6.6012 6.6012 6.6497 6.6497 7.5180 7.5180 8.0194 8.0194 8.2744 8.2744 8.8014 8.8014 9.5898 9.5898 12.3207 12.3207 13.5756 13.5756 k = 0.1285-0.2077-0.4014 ( 2731 PWs) bands (ev): -4.5288 -4.5288 -3.4789 -3.4789 2.5627 2.5627 3.9766 3.9766 4.1462 4.1462 4.6804 4.6804 4.9643 4.9643 5.1225 5.1225 5.6883 5.6883 5.8573 5.8573 6.3517 6.3517 6.5895 6.5895 6.6402 6.6402 7.4598 7.4598 7.9316 7.9316 8.2004 8.2004 8.7155 8.7155 9.5604 9.5604 12.3826 12.3826 13.5752 13.5752 k = 0.1346-0.2176-0.4205 ( 2729 PWs) bands (ev): -4.4886 -4.4886 -3.4546 -3.4546 2.6056 2.6056 3.9255 3.9255 4.0916 4.0916 4.6743 4.6743 4.9678 4.9678 5.1230 5.1230 5.6795 5.6795 5.8571 5.8571 6.3296 6.3296 6.5774 6.5774 6.6301 6.6301 7.4049 7.4049 7.8470 7.8470 8.1265 8.1265 8.6296 8.6296 9.5299 9.5299 12.4454 12.4454 13.5751 13.5751 k = 0.1407-0.2275-0.4396 ( 2727 PWs) bands (ev): -4.4471 -4.4471 -3.4302 -3.4302 2.6492 2.6492 3.8732 3.8732 4.0366 4.0366 4.6668 4.6668 4.9714 4.9714 5.1225 5.1225 5.6709 5.6709 5.8580 5.8580 6.3066 6.3066 6.5650 6.5650 6.6197 6.6197 7.3533 7.3533 7.7658 7.7658 8.0530 8.0530 8.5445 8.5445 9.4983 9.4983 12.5085 12.5085 13.5758 13.5758 k = 0.1468-0.2374-0.4588 ( 2723 PWs) bands (ev): -4.4045 -4.4045 -3.4056 -3.4056 2.6932 2.6932 3.8203 3.8203 3.9815 3.9815 4.6576 4.6576 4.9749 4.9749 5.1209 5.1209 5.6627 5.6627 5.8601 5.8601 6.2828 6.2828 6.5523 6.5523 6.6088 6.6088 7.3045 7.3045 7.6880 7.6880 7.9804 7.9804 8.4606 8.4606 9.4655 9.4655 12.5715 12.5715 13.5775 13.5775 k = 0.1529-0.2473-0.4779 ( 2723 PWs) bands (ev): -4.3607 -4.3607 -3.3810 -3.3810 2.7373 2.7373 3.7669 3.7669 3.9272 3.9272 4.6464 4.6464 4.9782 4.9782 5.1181 5.1181 5.6550 5.6550 5.8633 5.8633 6.2583 6.2583 6.5393 6.5393 6.5977 6.5977 7.2583 7.2583 7.6137 7.6137 7.9091 7.9091 8.3787 8.3787 9.4315 9.4315 12.6334 12.6334 13.5805 13.5805 k = 0.1590-0.2572-0.4970 ( 2719 PWs) bands (ev): -4.3160 -4.3160 -3.3566 -3.3566 2.7811 2.7811 3.7136 3.7136 3.8740 3.8740 4.6331 4.6331 4.9812 4.9812 5.1141 5.1141 5.6482 5.6482 5.8677 5.8677 6.2330 6.2330 6.5261 6.5261 6.5865 6.5865 7.2144 7.2144 7.5429 7.5429 7.8395 7.8395 8.2991 8.2991 9.3962 9.3962 12.6931 12.6931 13.5848 13.5848 k = 0.1652-0.2671-0.5161 ( 2723 PWs) bands (ev): -4.2703 -4.2703 -3.3324 -3.3324 2.8240 2.8240 3.6605 3.6605 3.8227 3.8227 4.6174 4.6174 4.9835 4.9835 5.1091 5.1091 5.6422 5.6422 5.8730 5.8730 6.2070 6.2070 6.5125 6.5125 6.5753 6.5753 7.1723 7.1723 7.4756 7.4756 7.7719 7.7719 8.2223 8.2223 9.3596 9.3596 12.7493 12.7493 13.5908 13.5908 k = 0.1713-0.2770-0.5352 ( 2721 PWs) bands (ev): -4.2239 -4.2239 -3.3087 -3.3087 2.8655 2.8655 3.6083 3.6083 3.7740 3.7740 4.5993 4.5993 4.9850 4.9850 5.1032 5.1032 5.6371 5.6371 5.8793 5.8793 6.1806 6.1806 6.4986 6.4986 6.5644 6.5644 7.1319 7.1319 7.4119 7.4119 7.7068 7.7068 8.1489 8.1489 9.3218 9.3218 12.8003 12.8003 13.5988 13.5988 k = 0.1774-0.2869-0.5543 ( 2721 PWs) bands (ev): -4.1769 -4.1769 -3.2855 -3.2855 2.9048 2.9048 3.5572 3.5572 3.7287 3.7287 4.5784 4.5784 4.9854 4.9854 5.0967 5.0967 5.6332 5.6332 5.8866 5.8866 6.1539 6.1539 6.4843 6.4843 6.5541 6.5541 7.0930 7.0930 7.3515 7.3515 7.6444 7.6444 8.0790 8.0790 9.2828 9.2828 12.8440 12.8440 13.6097 13.6097 k = 0.1835-0.2968-0.5734 ( 2721 PWs) bands (ev): -4.1293 -4.1293 -3.2631 -3.2631 2.9410 2.9410 3.5078 3.5078 3.6875 3.6875 4.5546 4.5546 4.9841 4.9841 5.0903 5.0903 5.6302 5.6302 5.8947 5.8947 6.1269 6.1269 6.4695 6.4695 6.5445 6.5445 7.0552 7.0552 7.2946 7.2946 7.5849 7.5849 8.0132 8.0132 9.2427 9.2427 12.8782 12.8782 13.6244 13.6244 k = 0.1896-0.3067-0.5926 ( 2721 PWs) bands (ev): -4.0813 -4.0813 -3.2415 -3.2415 2.9729 2.9729 3.4605 3.4605 3.6514 3.6514 4.5279 4.5279 4.9809 4.9809 5.0843 5.0843 5.6283 5.6283 5.9035 5.9035 6.1001 6.1001 6.4541 6.4541 6.5358 6.5358 7.0185 7.0185 7.2410 7.2410 7.5285 7.5285 7.9514 7.9514 9.2015 9.2015 12.9008 12.9008 13.6437 13.6437 k = 0.1957-0.3165-0.6117 ( 2721 PWs) bands (ev): -4.0331 -4.0331 -3.2209 -3.2209 2.9995 2.9995 3.4159 3.4159 3.6214 3.6214 4.4980 4.4980 4.9754 4.9754 5.0794 5.0794 5.6272 5.6272 5.9130 5.9130 6.0737 6.0737 6.4383 6.4383 6.5281 6.5281 6.9828 6.9828 7.1906 7.1906 7.4754 7.4754 7.8938 7.8938 9.1594 9.1594 12.9104 12.9104 13.6676 13.6676 k = 0.2019-0.3264-0.6308 ( 2725 PWs) bands (ev): -3.9848 -3.9848 -3.2014 -3.2014 3.0196 3.0196 3.3744 3.3744 3.5983 3.5983 4.4651 4.4651 4.9677 4.9677 5.0758 5.0758 5.6269 5.6269 5.9228 5.9228 6.0480 6.0480 6.4219 6.4219 6.5216 6.5216 6.9482 6.9482 7.1436 7.1436 7.4256 7.4256 7.8405 7.8405 9.1164 9.1164 12.9066 12.9066 13.6953 13.6953 k = 0.2080-0.3363-0.6499 ( 2719 PWs) bands (ev): -3.9365 -3.9365 -3.1833 -3.1833 3.0322 3.0322 3.3366 3.3366 3.5825 3.5825 4.4291 4.4291 4.9579 4.9579 5.0737 5.0737 5.6272 5.6272 5.9326 5.9326 6.0239 6.0239 6.4053 6.4053 6.5164 6.5164 6.9147 6.9147 7.0996 7.0996 7.3793 7.3793 7.7914 7.7914 9.0726 9.0726 12.8900 12.8900 13.7246 13.7246 k = 0.2141-0.3462-0.6690 ( 2719 PWs) bands (ev): -3.8884 -3.8884 -3.1665 -3.1665 3.0370 3.0370 3.3029 3.3029 3.5739 3.5739 4.3900 4.3900 4.9468 4.9468 5.0728 5.0728 5.6279 5.6279 5.9410 5.9410 6.0028 6.0028 6.3883 6.3883 6.5123 6.5123 6.8823 6.8823 7.0588 7.0588 7.3363 7.3363 7.7463 7.7463 9.0282 9.0282 12.8620 12.8620 13.7523 13.7523 k = 0.2202-0.3561-0.6881 ( 2722 PWs) bands (ev): -3.8407 -3.8407 -3.1513 -3.1513 3.0346 3.0346 3.2736 3.2736 3.5716 3.5716 4.3479 4.3479 4.9351 4.9351 5.0728 5.0728 5.6287 5.6287 5.9435 5.9435 5.9893 5.9893 6.3712 6.3712 6.5094 6.5094 6.8512 6.8512 7.0209 7.0209 7.2968 7.2968 7.7051 7.7051 8.9832 8.9832 12.8245 12.8245 13.7747 13.7747 k = 0.2263-0.3660-0.7073 ( 2718 PWs) bands (ev): -3.7935 -3.7935 -3.1377 -3.1377 3.0262 3.0262 3.2490 3.2490 3.5741 3.5741 4.3031 4.3031 4.9236 4.9236 5.0735 5.0735 5.6295 5.6295 5.9349 5.9349 5.9894 5.9894 6.3541 6.3541 6.5077 6.5077 6.8217 6.8217 6.9859 6.9859 7.2607 7.2607 7.6676 7.6676 8.9379 8.9379 12.7791 12.7791 13.7882 13.7882 k = 0.2324-0.3759-0.7264 ( 2714 PWs) bands (ev): -3.7470 -3.7470 -3.1259 -3.1259 3.0136 3.0136 3.2291 3.2291 3.5794 3.5794 4.2557 4.2557 4.9129 4.9129 5.0747 5.0747 5.6298 5.6298 5.9197 5.9197 5.9983 5.9983 6.3372 6.3372 6.5070 6.5070 6.7937 6.7937 6.9538 6.9538 7.2281 7.2281 7.6335 7.6335 8.8924 8.8924 12.7276 12.7276 13.7900 13.7900 k = 0.2386-0.3858-0.7455 ( 2720 PWs) bands (ev): -3.7012 -3.7012 -3.1159 -3.1159 2.9984 2.9984 3.2137 3.2137 3.5857 3.5857 4.2059 4.2059 4.9036 4.9036 5.0760 5.0760 5.6295 5.6295 5.9040 5.9040 6.0104 6.0104 6.3204 6.3204 6.5072 6.5072 6.7675 6.7675 6.9243 6.9243 7.1990 7.1990 7.6026 7.6026 8.8468 8.8468 12.6714 12.6714 13.7788 13.7788 k = 0.2447-0.3957-0.7646 ( 2722 PWs) bands (ev): -3.6565 -3.6565 -3.1077 -3.1077 2.9823 2.9823 3.2029 3.2029 3.5912 3.5912 4.1542 4.1542 4.8964 4.8964 5.0775 5.0775 5.6284 5.6284 5.8896 5.8896 6.0239 6.0239 6.3041 6.3041 6.5085 6.5085 6.7432 6.7432 6.8974 6.8974 7.1736 7.1736 7.5745 7.5745 8.8012 8.8012 12.6117 12.6117 13.7550 13.7550 k = 0.2508-0.4056-0.7837 ( 2712 PWs) bands (ev): -3.6130 -3.6130 -3.1015 -3.1015 2.9664 2.9664 3.1965 3.1965 3.5948 3.5948 4.1009 4.1009 4.8915 4.8915 5.0792 5.0792 5.6262 5.6262 5.8776 5.8776 6.0382 6.0382 6.2883 6.2883 6.5106 6.5106 6.7209 6.7209 6.8728 6.8728 7.1521 7.1521 7.5492 7.5492 8.7559 8.7559 12.5496 12.5496 13.7200 13.7200 k = 0.2569-0.4155-0.8028 ( 2716 PWs) bands (ev): -3.5707 -3.5707 -3.0973 -3.0973 2.9516 2.9516 3.1944 3.1944 3.5955 3.5955 4.0465 4.0465 4.8892 4.8892 5.0807 5.0807 5.6229 5.6229 5.8680 5.8680 6.0529 6.0529 6.2729 6.2729 6.5134 6.5134 6.7006 6.7006 6.8504 6.8504 7.1344 7.1344 7.5262 7.5262 8.7110 8.7110 12.4858 12.4858 13.6763 13.6763 k = 0.2630-0.4254-0.8219 ( 2712 PWs) bands (ev): -3.5298 -3.5298 -3.0951 -3.0951 2.9384 2.9384 3.1966 3.1966 3.5928 3.5928 3.9916 3.9916 4.8895 4.8895 5.0822 5.0822 5.6185 5.6185 5.8608 5.8608 6.0678 6.0678 6.2582 6.2582 6.5168 6.5168 6.6826 6.6826 6.8300 6.8300 7.1212 7.1212 7.5054 7.5054 8.6667 8.6667 12.4210 12.4210 13.6262 13.6262 k = 0.2692-0.4353-0.8411 ( 2718 PWs) bands (ev): -3.4906 -3.4906 -3.0948 -3.0948 2.9271 2.9271 3.2028 3.2028 3.5863 3.5863 3.9370 3.9370 4.8923 4.8923 5.0835 5.0835 5.6131 5.6131 5.8558 5.8558 6.0826 6.0826 6.2441 6.2441 6.5206 6.5206 6.6668 6.6668 6.8112 6.8112 7.1125 7.1125 7.4865 7.4865 8.6230 8.6230 12.3559 12.3559 13.5720 13.5720 k = 0.2753-0.4451-0.8602 ( 2720 PWs) bands (ev): -3.4530 -3.4530 -3.0965 -3.0965 2.9177 2.9177 3.2127 3.2127 3.5761 3.5761 3.8837 3.8837 4.8972 4.8972 5.0847 5.0847 5.6071 5.6071 5.8527 5.8527 6.0971 6.0971 6.2310 6.2310 6.5246 6.5246 6.6534 6.6534 6.7938 6.7938 7.1089 7.1089 7.4695 7.4695 8.5803 8.5803 12.2907 12.2907 13.5155 13.5155 k = 0.2814-0.4550-0.8793 ( 2722 PWs) bands (ev): -3.4173 -3.4173 -3.1001 -3.1001 2.9101 2.9101 3.2258 3.2258 3.5620 3.5620 3.8331 3.8331 4.9039 4.9039 5.0857 5.0857 5.6007 5.6007 5.8512 5.8512 6.1107 6.1107 6.2191 6.2191 6.5286 6.5286 6.6427 6.6427 6.7774 6.7774 7.1106 7.1106 7.4541 7.4541 8.5387 8.5387 12.2260 12.2260 13.4581 13.4581 k = 0.2875-0.4649-0.8984 ( 2720 PWs) bands (ev): -3.3834 -3.3834 -3.1055 -3.1055 2.9039 2.9039 3.2413 3.2413 3.5442 3.5442 3.7871 3.7871 4.9119 4.9119 5.0865 5.0865 5.5943 5.5943 5.8509 5.8509 6.1224 6.1224 6.2094 6.2094 6.5322 6.5322 6.6347 6.6347 6.7620 6.7620 7.1180 7.1180 7.4403 7.4403 8.4984 8.4984 12.1621 12.1621 13.4011 13.4011 k = 0.2936-0.4748-0.9175 ( 2718 PWs) bands (ev): -3.3516 -3.3516 -3.1127 -3.1127 2.8986 2.8986 3.2579 3.2579 3.5228 3.5228 3.7483 3.7483 4.9207 4.9207 5.0870 5.0870 5.5880 5.5880 5.8514 5.8514 6.1304 6.1304 6.2035 6.2035 6.5350 6.5350 6.6297 6.6297 6.7473 6.7473 7.1312 7.1312 7.4278 7.4278 8.4596 8.4596 12.0991 12.0991 13.3452 13.3452 k = 0.2997-0.4847-0.9366 ( 2718 PWs) bands (ev): -3.3218 -3.3218 -3.1216 -3.1216 2.8933 2.8933 3.2730 3.2730 3.4994 3.4994 3.7191 3.7191 4.9300 4.9300 5.0873 5.0873 5.5823 5.5823 5.8524 5.8524 6.1324 6.1324 6.2037 6.2037 6.5367 6.5367 6.6278 6.6278 6.7330 6.7330 7.1503 7.1503 7.4167 7.4167 8.4224 8.4224 12.0374 12.0374 13.2914 13.2914 k = 0.3059-0.4946-0.9557 ( 2718 PWs) bands (ev): -3.2940 -3.2940 -3.1321 -3.1321 2.8873 2.8873 3.2819 3.2819 3.4783 3.4783 3.7014 3.7014 4.9392 4.9392 5.0874 5.0874 5.5773 5.5773 5.8536 5.8536 6.1281 6.1281 6.2101 6.2101 6.5375 6.5375 6.6286 6.6286 6.7191 6.7191 7.1750 7.1750 7.4068 7.4068 8.3872 8.3872 11.9771 11.9771 13.2401 13.2401 k = 0.3120-0.5045-0.9749 ( 2720 PWs) bands (ev): -3.2684 -3.2684 -3.1440 -3.1440 2.8796 2.8796 3.2773 3.2773 3.4676 3.4676 3.6957 3.6957 4.9481 4.9481 5.0871 5.0871 5.5731 5.5731 5.8548 5.8548 6.1194 6.1194 6.2206 6.2206 6.5376 6.5376 6.6318 6.6318 6.7058 6.7058 7.2049 7.2049 7.3983 7.3983 8.3542 8.3542 11.9183 11.9183 13.1920 13.1920 k = 0.3181-0.5144-0.9940 ( 2720 PWs) bands (ev): -3.2450 -3.2450 -3.1572 -3.1572 2.8694 2.8694 3.2545 3.2545 3.4733 3.4733 3.7018 3.7018 4.9564 4.9564 5.0867 5.0867 5.5701 5.5701 5.8559 5.8559 6.1084 6.1084 6.2331 6.2331 6.5373 6.5373 6.6367 6.6367 6.6932 6.6932 7.2394 7.2394 7.3914 7.3914 8.3237 8.3237 11.8613 11.8613 13.1474 13.1474 k = 0.3242-0.5243-1.0131 ( 2720 PWs) bands (ev): -3.2237 -3.2237 -3.1716 -3.1716 2.8561 2.8561 3.2172 3.2172 3.4938 3.4938 3.7187 3.7187 4.9639 4.9639 5.0859 5.0859 5.5684 5.5684 5.8567 5.8567 6.0963 6.0963 6.2463 6.2463 6.5369 6.5369 6.6423 6.6423 6.6821 6.6821 7.2767 7.2767 7.3871 7.3871 8.2959 8.2959 11.8060 11.8060 13.1068 13.1068 k = 0.3303-0.5342-1.0322 ( 2722 PWs) bands (ev): -3.2047 -3.2047 -3.1868 -3.1868 2.8394 2.8394 3.1715 3.1715 3.5245 3.5245 3.7454 3.7454 4.9703 4.9703 5.0850 5.0850 5.5680 5.5680 5.8570 5.8570 6.0837 6.0837 6.2596 6.2596 6.5368 6.5368 6.6459 6.6459 6.6743 6.6743 7.3122 7.3122 7.3892 7.3892 8.2712 8.2712 11.7527 11.7527 13.0705 13.0705 k = 0.3364-0.5441-1.0513 ( 2720 PWs) bands (ev): -3.2042 -3.2042 -3.1864 -3.1864 2.8192 2.8192 3.1215 3.1215 3.5626 3.5626 3.7804 3.7804 4.9757 4.9757 5.0838 5.0838 5.5690 5.5690 5.8570 5.8570 6.0708 6.0708 6.2727 6.2727 6.5372 6.5372 6.6435 6.6435 6.6743 6.6743 7.3342 7.3342 7.4087 7.4087 8.2500 8.2500 11.7013 11.7013 13.0389 13.0389 k = 0.3426-0.5540-1.0704 ( 2722 PWs) bands (ev): -3.2211 -3.2211 -3.1715 -3.1715 2.7958 2.7958 3.0696 3.0696 3.6068 3.6068 3.8222 3.8222 4.9800 4.9800 5.0825 5.0825 5.5716 5.5716 5.8565 5.8565 6.0579 6.0579 6.2853 6.2853 6.5382 6.5382 6.6356 6.6356 6.6810 6.6810 7.3388 7.3388 7.4486 7.4486 8.2325 8.2325 11.6519 11.6519 13.0122 13.0122 k = 0.6574-0.4119-0.9840 ( 2722 PWs) bands (ev): -3.2211 -3.2211 -3.1715 -3.1715 2.7958 2.7958 3.0696 3.0696 3.6068 3.6068 3.8222 3.8222 4.9800 4.9800 5.0825 5.0825 5.5716 5.5716 5.8565 5.8565 6.0579 6.0579 6.2853 6.2853 6.5382 6.5382 6.6356 6.6356 6.6810 6.6810 7.3388 7.3388 7.4486 7.4486 8.2325 8.2325 11.6519 11.6519 13.0122 13.0122 k = 0.6514-0.3905-0.9840 ( 2724 PWs) bands (ev): -3.2387 -3.2387 -3.1583 -3.1583 2.7699 2.7699 3.0176 3.0176 3.6561 3.6561 3.8690 3.8690 4.9830 4.9830 5.0812 5.0812 5.5756 5.5756 5.8556 5.8556 6.0453 6.0453 6.2972 6.2972 6.5398 6.5398 6.6264 6.6264 6.6905 6.6905 7.3359 7.3359 7.4974 7.4974 8.2195 8.2195 11.6051 11.6051 12.9910 12.9910 k = 0.6453-0.3692-0.9840 ( 2720 PWs) bands (ev): -3.2568 -3.2568 -3.1468 -3.1468 2.7418 2.7418 2.9657 2.9657 3.7103 3.7103 3.9200 3.9200 4.9850 4.9850 5.0798 5.0798 5.5813 5.5813 5.8543 5.8543 6.0330 6.0330 6.3083 6.3083 6.5421 6.5421 6.6173 6.6173 6.7012 6.7012 7.3302 7.3302 7.5500 7.5500 8.2110 8.2110 11.5604 11.5604 12.9753 12.9753 k = 0.6393-0.3479-0.9840 ( 2720 PWs) bands (ev): -3.2753 -3.2753 -3.1369 -3.1369 2.7121 2.7121 2.9145 2.9145 3.7689 3.7689 3.9741 3.9741 4.9859 4.9859 5.0786 5.0786 5.5885 5.5885 5.8526 5.8526 6.0211 6.0211 6.3186 6.3186 6.5450 6.5450 6.6088 6.6088 6.7127 6.7127 7.3231 7.3231 7.6040 7.6040 8.2076 8.2076 11.5178 11.5178 12.9652 12.9652 k = 0.6332-0.3266-0.9840 ( 2716 PWs) bands (ev): -3.2940 -3.2940 -3.1287 -3.1287 2.6813 2.6813 2.8643 2.8643 3.8314 3.8314 4.0306 4.0306 4.9857 4.9857 5.0776 5.0776 5.5972 5.5972 5.8505 5.8505 6.0099 6.0099 6.3282 6.3282 6.5485 6.5485 6.6014 6.6014 6.7246 6.7246 7.3148 7.3148 7.6582 7.6582 8.2096 8.2096 11.4772 11.4772 12.9611 12.9611 k = 0.6272-0.3053-0.9840 ( 2710 PWs) bands (ev): -3.3128 -3.3128 -3.1218 -3.1218 2.6498 2.6498 2.8154 2.8154 3.8972 3.8972 4.0886 4.0886 4.9845 4.9845 5.0770 5.0770 5.6073 5.6073 5.8481 5.8481 5.9994 5.9994 6.3368 6.3368 6.5523 6.5523 6.5954 6.5954 6.7370 6.7370 7.3053 7.3053 7.7116 7.7116 8.2175 8.2175 11.4388 11.4388 12.9629 12.9629 k = 0.6211-0.2840-0.9840 ( 2710 PWs) bands (ev): -3.3315 -3.3315 -3.1163 -3.1163 2.6181 2.6181 2.7679 2.7679 3.9654 3.9654 4.1476 4.1476 4.9824 4.9824 5.0768 5.0768 5.6185 5.6185 5.8452 5.8452 5.9901 5.9901 6.3446 6.3446 6.5562 6.5562 6.5912 6.5912 6.7495 6.7495 7.2947 7.2947 7.7633 7.7633 8.2316 8.2316 11.4024 11.4024 12.9704 12.9704 k = 0.6151-0.2627-0.9840 ( 2708 PWs) bands (ev): -3.3501 -3.3501 -3.1120 -3.1120 2.5864 2.5864 2.7222 2.7222 4.0353 4.0353 4.2068 4.2068 4.9795 4.9795 5.0772 5.0772 5.6306 5.6306 5.8420 5.8420 5.9824 5.9824 6.3516 6.3516 6.5598 6.5598 6.5895 6.5895 6.7620 6.7620 7.2829 7.2829 7.8126 7.8126 8.2521 8.2521 11.3682 11.3682 12.9104 12.9104 k = 0.6090-0.2414-0.9840 ( 2714 PWs) bands (ev): -3.3684 -3.3684 -3.1088 -3.1088 2.5552 2.5552 2.6782 2.6782 4.1061 4.1061 4.2657 4.2657 4.9759 4.9759 5.0783 5.0783 5.6432 5.6432 5.8382 5.8382 5.9768 5.9768 6.3579 6.3579 6.5625 6.5625 6.5908 6.5908 6.7744 6.7744 7.2699 7.2699 7.8587 7.8587 8.2792 8.2792 11.3360 11.3360 12.8359 12.8359 k = 0.6029-0.2201-0.9840 ( 2710 PWs) bands (ev): -3.3863 -3.3863 -3.1065 -3.1065 2.5247 2.5247 2.6361 2.6361 4.1768 4.1768 4.3240 4.3240 4.9718 4.9718 5.0804 5.0804 5.6559 5.6559 5.8339 5.8339 5.9741 5.9741 6.3634 6.3634 6.5647 6.5647 6.5951 6.5951 6.7866 6.7866 7.2558 7.2558 7.9010 7.9010 8.3130 8.3130 11.3058 11.3058 12.7608 12.7608 k = 0.5969-0.1988-0.9840 ( 2710 PWs) bands (ev): -3.4037 -3.4037 -3.1051 -3.1051 2.4951 2.4951 2.5961 2.5961 4.2464 4.2464 4.3810 4.3810 4.9671 4.9671 5.0835 5.0835 5.6681 5.6681 5.8285 5.8285 5.9752 5.9752 6.3684 6.3684 6.5674 6.5674 6.6017 6.6017 6.7984 6.7984 7.2407 7.2407 7.9391 7.9391 8.3532 8.3532 11.2775 11.2775 12.6849 12.6849 k = 0.5908-0.1775-0.9840 ( 2706 PWs) bands (ev): -3.4205 -3.4205 -3.1044 -3.1044 2.4666 2.4666 2.5581 2.5581 4.3141 4.3141 4.4365 4.4365 4.9622 4.9622 5.0878 5.0878 5.6791 5.6791 5.8219 5.8219 5.9807 5.9807 6.3727 6.3727 6.5715 6.5715 6.6099 6.6099 6.8098 6.8098 7.2246 7.2246 7.9725 7.9725 8.3995 8.3995 11.2513 11.2513 12.6080 12.6080 k = 0.5848-0.1562-0.9840 ( 2706 PWs) bands (ev): -3.4367 -3.4367 -3.1043 -3.1043 2.4393 2.4393 2.5223 2.5223 4.3786 4.3786 4.4901 4.4901 4.9571 4.9571 5.0936 5.0936 5.6884 5.6884 5.8139 5.8139 5.9912 5.9912 6.3766 6.3766 6.5779 6.5779 6.6195 6.6195 6.8205 6.8205 7.2078 7.2078 8.0009 8.0009 8.4514 8.4514 11.2269 11.2269 12.5299 12.5299 k = 0.5787-0.1349-0.9840 ( 2714 PWs) bands (ev): -3.4521 -3.4521 -3.1047 -3.1047 2.4135 2.4135 2.4886 2.4886 4.4392 4.4392 4.5414 4.5414 4.9518 4.9518 5.1010 5.1010 5.6957 5.6957 5.8045 5.8045 6.0066 6.0066 6.3799 6.3799 6.5872 6.5872 6.6299 6.6299 6.8304 6.8304 7.1904 7.1904 8.0241 8.0241 8.5085 8.5085 11.2044 11.2044 12.4504 12.4504 k = 0.5727-0.1136-0.9840 ( 2714 PWs) bands (ev): -3.4666 -3.4666 -3.1056 -3.1056 2.3892 2.3892 2.4573 2.4573 4.4949 4.4949 4.5900 4.5900 4.9466 4.9466 5.1102 5.1102 5.7011 5.7011 5.7941 5.7941 6.0262 6.0262 6.3828 6.3828 6.6000 6.6000 6.6413 6.6413 6.8396 6.8396 7.1726 7.1726 8.0419 8.0419 8.5700 8.5700 11.1836 11.1836 12.3696 12.3696 k = 0.5666-0.0923-0.9840 ( 2718 PWs) bands (ev): -3.4803 -3.4803 -3.1067 -3.1067 2.3666 2.3666 2.4283 2.4283 4.5454 4.5454 4.6354 4.6354 4.9415 4.9415 5.1213 5.1213 5.7045 5.7045 5.7827 5.7827 6.0489 6.0489 6.3853 6.3853 6.6170 6.6170 6.6534 6.6534 6.8479 6.8479 7.1546 7.1546 8.0540 8.0540 8.6353 8.6353 11.1647 11.1647 12.2874 12.2874 k = 0.5606-0.0710-0.9840 ( 2716 PWs) bands (ev): -3.4929 -3.4929 -3.1080 -3.1080 2.3457 2.3457 2.4016 2.4016 4.5901 4.5901 4.6772 4.6772 4.9366 4.9366 5.1345 5.1345 5.7062 5.7062 5.7708 5.7708 6.0733 6.0733 6.3874 6.3874 6.6387 6.6387 6.6663 6.6663 6.8552 6.8552 7.1368 7.1368 8.0604 8.0604 8.7035 8.7035 11.1474 11.1474 12.2045 12.2045 k = 0.5545-0.0496-0.9840 ( 2708 PWs) bands (ev): -3.5046 -3.5046 -3.1095 -3.1095 2.3266 2.3266 2.3774 2.3774 4.6291 4.6291 4.7151 4.7151 4.9320 4.9320 5.1493 5.1493 5.7064 5.7064 5.7589 5.7589 6.0979 6.0979 6.3892 6.3892 6.6650 6.6650 6.6802 6.6802 6.8614 6.8614 7.1194 7.1194 8.0612 8.0612 8.7734 8.7734 11.1318 11.1318 12.1213 12.1213 k = 0.5484-0.0283-0.9840 ( 2700 PWs) bands (ev): -3.5151 -3.5151 -3.1110 -3.1110 2.3094 2.3094 2.3556 2.3556 4.6624 4.6624 4.7489 4.7489 4.9278 4.9278 5.1656 5.1656 5.7051 5.7051 5.7476 5.7476 6.1213 6.1213 6.3906 6.3906 6.6909 6.6909 6.6996 6.6996 6.8663 6.8663 7.1029 7.1029 8.0566 8.0566 8.8441 8.8441 11.1179 11.1179 12.0388 12.0388 k = 0.5424-0.0070-0.9840 ( 2702 PWs) bands (ev): -3.5245 -3.5245 -3.1125 -3.1125 2.2942 2.2942 2.3363 2.3363 4.6903 4.6903 4.7784 4.7784 4.9241 4.9241 5.1828 5.1828 5.7019 5.7019 5.7375 5.7375 6.1426 6.1426 6.3917 6.3917 6.7068 6.7068 6.7331 6.7331 6.8700 6.8700 7.0877 7.0877 8.0471 8.0471 8.9138 8.9138 11.1056 11.1056 11.9584 11.9584 k = 0.5363 0.0143-0.9840 ( 2704 PWs) bands (ev): -3.5328 -3.5328 -3.1139 -3.1139 2.2809 2.2809 2.3194 2.3194 4.7131 4.7131 4.8035 4.8035 4.9209 4.9209 5.2000 5.2000 5.6966 5.6966 5.7297 5.7297 6.1610 6.1610 6.3925 6.3925 6.7215 6.7215 6.7702 6.7702 6.8723 6.8723 7.0743 7.0743 8.0336 8.0336 8.9809 8.9809 11.0949 11.0949 11.8818 11.8818 k = 0.5303 0.0356-0.9840 ( 2706 PWs) bands (ev): -3.5398 -3.5398 -3.1152 -3.1152 2.2696 2.2696 2.3051 2.3051 4.7313 4.7313 4.8243 4.8243 4.9184 4.9184 5.2166 5.2166 5.6895 5.6895 5.7243 5.7243 6.1763 6.1763 6.3930 6.3930 6.7360 6.7360 6.8068 6.8068 6.8736 6.8736 7.0636 7.0636 8.0171 8.0171 9.0434 9.0434 11.0858 11.0858 11.8109 11.8109 k = 0.5242 0.0569-0.9840 ( 2700 PWs) bands (ev): -3.5456 -3.5456 -3.1163 -3.1163 2.2604 2.2604 2.2933 2.2933 4.7455 4.7455 4.8408 4.8408 4.9167 4.9167 5.2317 5.2317 5.6817 5.6817 5.7209 5.7209 6.1886 6.1886 6.3935 6.3935 6.7501 6.7501 6.8379 6.8379 6.8759 6.8759 7.0564 7.0564 7.9992 7.9992 9.0991 9.0991 11.0784 11.0784 11.7480 11.7480 k = 0.5182 0.0782-0.9840 ( 2702 PWs) bands (ev): -3.5501 -3.5501 -3.1172 -3.1172 2.2532 2.2532 2.2842 2.2842 4.7559 4.7559 4.8532 4.8532 4.9158 4.9158 5.2444 5.2444 5.6743 5.6743 5.7188 5.7188 6.1978 6.1978 6.3938 6.3938 6.7634 6.7634 6.8537 6.8537 6.8861 6.8861 7.0531 7.0531 7.9819 7.9819 9.1458 9.1458 11.0726 11.0726 11.6956 11.6956 k = 0.5121 0.0995-0.9840 ( 2710 PWs) bands (ev): -3.5534 -3.5534 -3.1179 -3.1179 2.2480 2.2480 2.2776 2.2776 4.7631 4.7631 4.8616 4.8616 4.9156 4.9156 5.2541 5.2541 5.6683 5.6683 5.7174 5.7174 6.2041 6.2041 6.3939 6.3939 6.7747 6.7747 6.8546 6.8546 6.9020 6.9020 7.0534 7.0534 7.9673 7.9673 9.1811 9.1811 11.0685 11.0685 11.6560 11.6560 k = 0.5061 0.1208-0.9840 ( 2708 PWs) bands (ev): -3.5553 -3.5553 -3.1183 -3.1183 2.2449 2.2449 2.2736 2.2736 4.7673 4.7673 4.8663 4.8663 4.9157 4.9157 5.2603 5.2603 5.6645 5.6645 5.7167 5.7167 6.2080 6.2080 6.3940 6.3940 6.7829 6.7829 6.8520 6.8520 6.9129 6.9129 7.0553 7.0553 7.9575 7.9575 9.2032 9.2032 11.0660 11.0660 11.6313 11.6313 k = 0.5000 0.1421-0.9840 ( 2702 PWs) bands (ev): -3.5560 -3.5560 -3.1184 -3.1184 2.2439 2.2439 2.2723 2.2723 4.7687 4.7687 4.8678 4.8678 4.9158 4.9158 5.2624 5.2624 5.6632 5.6632 5.7165 5.7165 6.2092 6.2092 6.3941 6.3941 6.7861 6.7861 6.8507 6.8507 6.9165 6.9165 7.0564 7.0564 7.9540 7.9540 9.2107 9.2107 11.0651 11.0651 11.6229 11.6229 k = 0.5000 0.1421-0.9840 ( 2702 PWs) bands (ev): -3.5560 -3.5560 -3.1184 -3.1184 2.2439 2.2439 2.2723 2.2723 4.7687 4.7687 4.8678 4.8678 4.9158 4.9158 5.2624 5.2624 5.6632 5.6632 5.7165 5.7165 6.2092 6.2092 6.3941 6.3941 6.7861 6.7861 6.8507 6.8507 6.9165 6.9165 7.0564 7.0564 7.9540 7.9540 9.2107 9.2107 11.0651 11.0651 11.6229 11.6229 k = 0.5175 0.1471-0.9744 ( 2703 PWs) bands (ev): -3.5555 -3.5555 -3.1195 -3.1195 2.2444 2.2444 2.2744 2.2744 4.7652 4.7652 4.8683 4.8683 4.9157 4.9157 5.2628 5.2628 5.6641 5.6641 5.7165 5.7165 6.2093 6.2093 6.3937 6.3937 6.7857 6.7857 6.8511 6.8511 6.9172 6.9172 7.0566 7.0566 7.9498 7.9498 9.2087 9.2087 11.0686 11.0686 11.6287 11.6287 k = 0.5350 0.1521-0.9648 ( 2705 PWs) bands (ev): -3.5539 -3.5539 -3.1226 -3.1226 2.2459 2.2459 2.2806 2.2806 4.7551 4.7551 4.8690 4.8690 4.9154 4.9154 5.2641 5.2641 5.6668 5.6668 5.7165 5.7165 6.2097 6.2097 6.3926 6.3926 6.7845 6.7845 6.8521 6.8521 6.9194 6.9194 7.0574 7.0574 7.9371 7.9371 9.2026 9.2026 11.0788 11.0788 11.6456 11.6456 k = 0.5525 0.1570-0.9551 ( 2709 PWs) bands (ev): -3.5513 -3.5513 -3.1279 -3.1279 2.2490 2.2490 2.2903 2.2903 4.7399 4.7399 4.8680 4.8680 4.9156 4.9156 5.2663 5.2663 5.6710 5.6710 5.7166 5.7166 6.2103 6.2103 6.3909 6.3909 6.7825 6.7825 6.8537 6.8537 6.9231 6.9231 7.0587 7.0587 7.9164 7.9164 9.1926 9.1926 11.0959 11.0959 11.6728 11.6728 k = 0.5700 0.1620-0.9455 ( 2715 PWs) bands (ev): -3.5478 -3.5478 -3.1351 -3.1351 2.2539 2.2539 2.3032 2.3032 4.7206 4.7206 4.8643 4.8643 4.9164 4.9164 5.2695 5.2695 5.6766 5.6766 5.7168 5.7168 6.2111 6.2111 6.3884 6.3884 6.7800 6.7800 6.8556 6.8556 6.9282 6.9282 7.0607 7.0607 7.8885 7.8885 9.1789 9.1789 11.1198 11.1198 11.7085 11.7085 k = 0.5875 0.1670-0.9359 ( 2717 PWs) bands (ev): -3.5431 -3.5431 -3.1444 -3.1444 2.2607 2.2607 2.3190 2.3190 4.6982 4.6982 4.8577 4.8577 4.9175 4.9175 5.2735 5.2735 5.6832 5.6832 5.7171 5.7171 6.2121 6.2121 6.3853 6.3853 6.7770 6.7770 6.8579 6.8579 6.9346 6.9346 7.0635 7.0635 7.8542 7.8542 9.1618 9.1618 11.1505 11.1505 11.7506 11.7506 k = 0.6050 0.1719-0.9263 ( 2715 PWs) bands (ev): -3.5376 -3.5376 -3.1555 -3.1555 2.2695 2.2695 2.3376 2.3376 4.6729 4.6729 4.8487 4.8487 4.9180 4.9180 5.2786 5.2786 5.6905 5.6905 5.7180 5.7180 6.2132 6.2132 6.3816 6.3816 6.7737 6.7737 6.8603 6.8603 6.9424 6.9424 7.0673 7.0673 7.8146 7.8146 9.1416 9.1416 11.1880 11.1880 11.7963 11.7963 k = 0.6225 0.1769-0.9167 ( 2715 PWs) bands (ev): -3.5310 -3.5310 -3.1684 -3.1684 2.2803 2.2803 2.3586 2.3586 4.6453 4.6453 4.8380 4.8380 4.9172 4.9172 5.2846 5.2846 5.6976 5.6976 5.7197 5.7197 6.2143 6.2143 6.3774 6.3774 6.7700 6.7700 6.8626 6.8626 6.9513 6.9513 7.0722 7.0722 7.7710 7.7710 9.1186 9.1186 11.2322 11.2322 11.8427 11.8427 k = 0.6399 0.1819-0.9071 ( 2717 PWs) bands (ev): -3.5236 -3.5236 -3.1831 -3.1831 2.2930 2.2930 2.3820 2.3820 4.6155 4.6155 4.8262 4.8262 4.9147 4.9147 5.2914 5.2914 5.7033 5.7033 5.7231 5.7231 6.2154 6.2154 6.3727 6.3727 6.7661 6.7661 6.8648 6.8648 6.9613 6.9613 7.0783 7.0783 7.7243 7.7243 9.0933 9.0933 11.2829 11.2829 11.8873 11.8873 k = 0.6574 0.1869-0.8975 ( 2721 PWs) bands (ev): -3.5153 -3.5153 -3.1993 -3.1993 2.3076 2.3076 2.4074 2.4074 4.5836 4.5836 4.8137 4.8137 4.9101 4.9101 5.2989 5.2989 5.7067 5.7067 5.7291 5.7291 6.2163 6.2163 6.3679 6.3679 6.7620 6.7620 6.8668 6.8668 6.9723 6.9723 7.0859 7.0859 7.6758 7.6758 9.0660 9.0660 11.3400 11.3400 11.9286 11.9286 k = 0.6574 0.1869-0.8975 ( 2721 PWs) bands (ev): -3.5153 -3.5153 -3.1993 -3.1993 2.3076 2.3076 2.4074 2.4074 4.5836 4.5836 4.8137 4.8137 4.9101 4.9101 5.2989 5.2989 5.7067 5.7067 5.7291 5.7291 6.2163 6.2163 6.3679 6.3679 6.7620 6.7620 6.8668 6.8668 6.9723 6.9723 7.0859 7.0859 7.6758 7.6758 9.0660 9.0660 11.3400 11.3400 11.9286 11.9286 k = 0.6539 0.1859-0.8756 ( 2718 PWs) bands (ev): -3.5148 -3.5148 -3.2211 -3.2211 2.3205 2.3205 2.4243 2.4243 4.5778 4.5778 4.8140 4.8140 4.9241 4.9241 5.3051 5.3051 5.7038 5.7038 5.7233 5.7233 6.2228 6.2228 6.3717 6.3717 6.7454 6.7454 6.8763 6.8763 6.9946 6.9946 7.1067 7.1067 7.6547 7.6547 9.0656 9.0656 11.3007 11.3007 11.9447 11.9447 k = 0.6504 0.1849-0.8538 ( 2725 PWs) bands (ev): -3.5178 -3.5178 -3.2454 -3.2454 2.3389 2.3389 2.4457 2.4457 4.5706 4.5706 4.8130 4.8130 4.9369 4.9369 5.3111 5.3111 5.6999 5.6999 5.7177 5.7177 6.2311 6.2311 6.3752 6.3752 6.7278 6.7278 6.8866 6.8866 7.0184 7.0184 7.1320 7.1320 7.6383 7.6383 9.0662 9.0662 11.2688 11.2688 11.9623 11.9623 k = 0.6469 0.1839-0.8319 ( 2716 PWs) bands (ev): -3.5242 -3.5242 -3.2720 -3.2720 2.3627 2.3627 2.4714 2.4714 4.5625 4.5625 4.8112 4.8112 4.9479 4.9479 5.3166 5.3166 5.6954 5.6954 5.7126 5.7126 6.2412 6.2412 6.3786 6.3786 6.7103 6.7103 6.8981 6.8981 7.0420 7.0420 7.1618 7.1618 7.6269 7.6269 9.0679 9.0679 11.2444 11.2444 11.9816 11.9816 k = 0.6434 0.1829-0.8100 ( 2716 PWs) bands (ev): -3.5339 -3.5339 -3.3006 -3.3006 2.3918 2.3918 2.5010 2.5010 4.5536 4.5536 4.8088 4.8088 4.9569 4.9569 5.3214 5.3214 5.6906 5.6906 5.7077 5.7077 6.2529 6.2529 6.3817 6.3817 6.6937 6.6937 6.9110 6.9110 7.0639 7.0639 7.1958 7.1958 7.6205 7.6205 9.0705 9.0705 11.2280 11.2280 12.0027 12.0027 k = 0.6399 0.1819-0.7882 ( 2714 PWs) bands (ev): -3.5468 -3.5468 -3.3311 -3.3311 2.4259 2.4259 2.5342 2.5342 4.5442 4.5442 4.8058 4.8058 4.9636 4.9636 5.3253 5.3253 5.6859 5.6859 5.7030 5.7030 6.2660 6.2660 6.3848 6.3848 6.6784 6.6784 6.9256 6.9256 7.0838 7.0838 7.2337 7.2337 7.6192 7.6192 9.0742 9.0742 11.2196 11.2196 12.0259 12.0259 k = 0.6365 0.1809-0.7663 ( 2720 PWs) bands (ev): -3.5627 -3.5627 -3.3633 -3.3633 2.4648 2.4648 2.5707 2.5707 4.5345 4.5345 4.8024 4.8024 4.9681 4.9681 5.3281 5.3281 5.6814 5.6814 5.6986 5.6986 6.2801 6.2801 6.3880 6.3880 6.6645 6.6645 6.9420 6.9420 7.1017 7.1017 7.2749 7.2749 7.6226 7.6226 9.0788 9.0788 11.2195 11.2195 12.0513 12.0513 k = 0.6330 0.1799-0.7444 ( 2726 PWs) bands (ev): -3.5815 -3.5815 -3.3970 -3.3970 2.5081 2.5081 2.6102 2.6102 4.5246 4.5246 4.7986 4.7986 4.9703 4.9703 5.3296 5.3296 5.6774 5.6774 5.6945 5.6945 6.2948 6.2948 6.3917 6.3917 6.6523 6.6523 6.9605 6.9605 7.1179 7.1179 7.3189 7.3189 7.6303 7.6303 9.0844 9.0844 11.2280 11.2280 12.0790 12.0790 k = 0.6295 0.1789-0.7226 ( 2728 PWs) bands (ev): -3.6029 -3.6029 -3.4319 -3.4319 2.5553 2.5553 2.6524 2.6524 4.5148 4.5148 4.7944 4.7944 4.9702 4.9702 5.3299 5.3299 5.6739 5.6739 5.6912 5.6912 6.3096 6.3096 6.3965 6.3965 6.6419 6.6419 6.9810 6.9810 7.1334 7.1334 7.3651 7.3651 7.6419 7.6419 9.0911 9.0911 11.2450 11.2450 12.1090 12.1090 k = 0.6260 0.1779-0.7007 ( 2728 PWs) bands (ev): -3.6269 -3.6269 -3.4679 -3.4679 2.6058 2.6058 2.6970 2.6970 4.5053 4.5053 4.7898 4.7898 4.9679 4.9679 5.3290 5.3290 5.6706 5.6706 5.6889 5.6889 6.3236 6.3236 6.4030 6.4030 6.6332 6.6332 7.0035 7.0035 7.1488 7.1488 7.4131 7.4131 7.6566 7.6566 9.0987 9.0987 11.2706 11.2706 12.1416 12.1416 k = 0.6225 0.1769-0.6788 ( 2729 PWs) bands (ev): -3.6532 -3.6532 -3.5046 -3.5046 2.6590 2.6590 2.7439 2.7439 4.4962 4.4962 4.7850 4.7850 4.9635 4.9635 5.3270 5.3270 5.6674 5.6674 5.6881 5.6881 6.3359 6.3359 6.4120 6.4120 6.6262 6.6262 7.0276 7.0276 7.1652 7.1652 7.4625 7.4625 7.6738 7.6738 9.1074 9.1074 11.3049 11.3049 12.1767 12.1767 k = 0.6190 0.1759-0.6570 ( 2725 PWs) bands (ev): -3.6816 -3.6816 -3.5420 -3.5420 2.7141 2.7141 2.7929 2.7929 4.4880 4.4880 4.7799 4.7799 4.9571 4.9571 5.3239 5.3239 5.6642 5.6642 5.6888 5.6888 6.3460 6.3460 6.4241 6.4241 6.6210 6.6210 7.0528 7.0528 7.1839 7.1839 7.5126 7.5126 7.6934 7.6934 9.1170 9.1170 11.3477 11.3477 12.2146 12.2146 k = 0.6155 0.1749-0.6351 ( 2729 PWs) bands (ev): -3.7118 -3.7118 -3.5797 -3.5797 2.7701 2.7701 2.8439 2.8439 4.4807 4.4807 4.7744 4.7744 4.9487 4.9487 5.3198 5.3198 5.6611 5.6611 5.6910 5.6910 6.3539 6.3539 6.4392 6.4392 6.6173 6.6173 7.0783 7.0783 7.2062 7.2062 7.5627 7.5627 7.7152 7.7152 9.1277 9.1277 11.3990 11.3990 12.2551 12.2551 k = 0.6120 0.1739-0.6132 ( 2730 PWs) bands (ev): -3.7437 -3.7437 -3.6177 -3.6177 2.8259 2.8259 2.8971 2.8971 4.4749 4.4749 4.7687 4.7687 4.9386 4.9386 5.3148 5.3148 5.6585 5.6585 5.6945 5.6945 6.3602 6.3602 6.4566 6.4566 6.6152 6.6152 7.1032 7.1032 7.2335 7.2335 7.6114 7.6114 7.7401 7.7401 9.1394 9.1394 11.4585 11.4585 12.2985 12.2985 k = 0.6085 0.1729-0.5914 ( 2730 PWs) bands (ev): -3.7770 -3.7770 -3.6558 -3.6558 2.8804 2.8804 2.9525 2.9525 4.4707 4.4707 4.7628 4.7628 4.9271 4.9271 5.3090 5.3090 5.6565 5.6565 5.6992 5.6992 6.3655 6.3655 6.4756 6.4756 6.6146 6.6146 7.1270 7.1270 7.2671 7.2671 7.6567 7.6567 7.7697 7.7697 9.1522 9.1522 11.5259 11.5259 12.3448 12.3448 k = 0.6050 0.1719-0.5695 ( 2730 PWs) bands (ev): -3.8114 -3.8114 -3.6938 -3.6938 2.9327 2.9327 3.0099 3.0099 4.4685 4.4685 4.7566 4.7566 4.9144 4.9144 5.3025 5.3025 5.6551 5.6551 5.7048 5.7048 6.3705 6.3705 6.4956 6.4956 6.6154 6.6154 7.1495 7.1495 7.3071 7.3071 7.6957 7.6957 7.8064 7.8064 9.1659 9.1659 11.6008 11.6008 12.3939 12.3939 k = 0.6015 0.1709-0.5476 ( 2729 PWs) bands (ev): -3.8467 -3.8467 -3.7316 -3.7316 2.9823 2.9823 3.0687 3.0687 4.4687 4.4687 4.7501 4.7501 4.9009 4.9009 5.2953 5.2953 5.6547 5.6547 5.7114 5.7114 6.3755 6.3755 6.5159 6.5159 6.6174 6.6174 7.1714 7.1714 7.3535 7.3535 7.7275 7.7275 7.8512 7.8512 9.1806 9.1806 11.6829 11.6829 12.4461 12.4461 k = 0.5980 0.1699-0.5258 ( 2738 PWs) bands (ev): -3.8827 -3.8827 -3.7692 -3.7692 3.0289 3.0289 3.1281 3.1281 4.4715 4.4715 4.7434 4.7434 4.8868 4.8868 5.2874 5.2874 5.6550 5.6550 5.7186 5.7186 6.3807 6.3807 6.5363 6.5363 6.6205 6.6205 7.1931 7.1931 7.4055 7.4055 7.7533 7.7533 7.9026 7.9026 9.1962 9.1962 11.7715 11.7715 12.5013 12.5013 k = 0.5945 0.1690-0.5039 ( 2744 PWs) bands (ev): -3.9191 -3.9191 -3.8063 -3.8063 3.0724 3.0724 3.1871 3.1871 4.4771 4.4771 4.7364 4.7364 4.8726 4.8726 5.2791 5.2791 5.6563 5.6563 5.7265 5.7265 6.3863 6.3863 6.5564 6.5564 6.6248 6.6248 7.2155 7.2155 7.4629 7.4629 7.7757 7.7757 7.9584 7.9584 9.2128 9.2128 11.8662 11.8662 12.5596 12.5596 k = 0.5910 0.1680-0.4820 ( 2742 PWs) bands (ev): -3.9556 -3.9556 -3.8429 -3.8429 3.1125 3.1125 3.2451 3.2451 4.4856 4.4856 4.7293 4.7293 4.8587 4.8587 5.2702 5.2702 5.6585 5.6585 5.7350 5.7350 6.3925 6.3925 6.5759 6.5759 6.6303 6.6303 7.2390 7.2390 7.5249 7.5249 7.7963 7.7963 8.0172 8.0172 9.2303 9.2303 11.9662 11.9662 12.6211 12.6211 k = 0.5875 0.1670-0.4602 ( 2742 PWs) bands (ev): -3.9922 -3.9922 -3.8789 -3.8789 3.1490 3.1490 3.3014 3.3014 4.4970 4.4970 4.7220 4.7220 4.8456 4.8456 5.2610 5.2610 5.6617 5.6617 5.7441 5.7441 6.3994 6.3994 6.5941 6.5941 6.6371 6.6371 7.2639 7.2639 7.5910 7.5910 7.8168 7.8168 8.0780 8.0780 9.2486 9.2486 12.0709 12.0709 12.6858 12.6858 k = 0.5840 0.1660-0.4383 ( 2751 PWs) bands (ev): -4.0285 -4.0285 -3.9143 -3.9143 3.1815 3.1815 3.3557 3.3557 4.5107 4.5107 4.7148 4.7148 4.8336 4.8336 5.2513 5.2513 5.6655 5.6655 5.7536 5.7536 6.4068 6.4068 6.6104 6.6104 6.6456 6.6456 7.2902 7.2902 7.6605 7.6605 7.8382 7.8382 8.1402 8.1402 9.2677 9.2677 12.1793 12.1793 12.7538 12.7538 k = 0.5805 0.1650-0.4164 ( 2749 PWs) bands (ev): -4.0644 -4.0644 -3.9489 -3.9489 3.2101 3.2101 3.4076 3.4076 4.5262 4.5262 4.7080 4.7080 4.8234 4.8234 5.2414 5.2414 5.6701 5.6701 5.7636 5.7636 6.4148 6.4148 6.6242 6.6242 6.6562 6.6562 7.3180 7.3180 7.7322 7.7322 7.8628 7.8628 8.2036 8.2036 9.2875 9.2875 12.2906 12.2906 12.8252 12.8252 k = 0.5770 0.1640-0.3946 ( 2741 PWs) bands (ev): -4.0997 -4.0997 -3.9827 -3.9827 3.2344 3.2344 3.4568 3.4568 4.5424 4.5424 4.7020 4.7020 4.8156 4.8156 5.2315 5.2315 5.6755 5.6755 5.7742 5.7742 6.4234 6.4234 6.6353 6.6353 6.6686 6.6686 7.3471 7.3471 7.8027 7.8027 7.8941 7.8941 8.2680 8.2680 9.3079 9.3079 12.4036 12.4036 12.9001 12.9001 k = 0.5735 0.1630-0.3727 ( 2741 PWs) bands (ev): -4.1342 -4.1342 -4.0155 -4.0155 3.2547 3.2547 3.5033 3.5033 4.5575 4.5575 4.6976 4.6976 4.8108 4.8108 5.2213 5.2213 5.6812 5.6812 5.7849 5.7849 6.4326 6.4326 6.6445 6.6445 6.6819 6.6819 7.3767 7.3767 7.8640 7.8640 7.9411 7.9411 8.3332 8.3332 9.3289 9.3289 12.5172 12.5172 12.9786 12.9786 k = 0.5700 0.1620-0.3509 ( 2741 PWs) bands (ev): -4.1679 -4.1679 -4.0474 -4.0474 3.2709 3.2709 3.5469 3.5469 4.5699 4.5699 4.6952 4.6952 4.8098 4.8098 5.2112 5.2112 5.6874 5.6874 5.7960 5.7960 6.4423 6.4423 6.6525 6.6525 6.6949 6.6949 7.4064 7.4064 7.9115 7.9115 8.0089 8.0089 8.3993 8.3993 9.3503 9.3503 12.6298 12.6298 13.0608 13.0608 k = 0.5665 0.1610-0.3290 ( 2741 PWs) bands (ev): -4.2005 -4.2005 -4.0782 -4.0782 3.2835 3.2835 3.5875 3.5875 4.5780 4.5780 4.6950 4.6950 4.8135 4.8135 5.2012 5.2012 5.6940 5.6940 5.8072 5.8072 6.4526 6.4526 6.6598 6.6598 6.7072 6.7072 7.4351 7.4351 7.9545 7.9545 8.0891 8.0891 8.4661 8.4661 9.3720 9.3720 12.7398 12.7398 13.1467 13.1467 k = 0.5630 0.1600-0.3071 ( 2745 PWs) bands (ev): -4.2321 -4.2321 -4.1079 -4.1079 3.2927 3.2927 3.6252 3.6252 4.5816 4.5816 4.6963 4.6963 4.8226 4.8226 5.1913 5.1913 5.7008 5.7008 5.8185 5.8185 6.4633 6.4633 6.6667 6.6667 6.7181 6.7181 7.4621 7.4621 8.0007 8.0007 8.1744 8.1744 8.5338 8.5338 9.3939 9.3939 12.8453 12.8453 13.2362 13.2362 k = 0.5595 0.1590-0.2853 ( 2745 PWs) bands (ev): -4.2624 -4.2624 -4.1364 -4.1364 3.2989 3.2989 3.6598 3.6598 4.5815 4.5815 4.6977 4.6977 4.8369 4.8369 5.1817 5.1817 5.7078 5.7078 5.8299 5.8299 6.4744 6.4744 6.6732 6.6732 6.7278 6.7278 7.4865 7.4865 8.0531 8.0531 8.2620 8.2620 8.6023 8.6023 9.4158 9.4158 12.9445 12.9445 13.3288 13.3288 k = 0.5560 0.1580-0.2634 ( 2741 PWs) bands (ev): -4.2914 -4.2914 -4.1636 -4.1636 3.3025 3.3025 3.6914 3.6914 4.5791 4.5791 4.6985 4.6985 4.8553 4.8553 5.1725 5.1725 5.7149 5.7149 5.8413 5.8413 6.4858 6.4858 6.6794 6.6794 6.7361 6.7361 7.5079 7.5079 8.1126 8.1126 8.3505 8.3505 8.6719 8.6719 9.4376 9.4376 13.0353 13.0353 13.4231 13.4231 k = 0.5525 0.1570-0.2415 ( 2737 PWs) bands (ev): -4.3190 -4.3190 -4.1894 -4.1894 3.3041 3.3041 3.7200 3.7200 4.5757 4.5757 4.6987 4.6987 4.8764 4.8764 5.1636 5.1636 5.7220 5.7220 5.8525 5.8525 6.4976 6.4976 6.6853 6.6853 6.7428 6.7428 7.5261 7.5261 8.1796 8.1796 8.4385 8.4385 8.7427 8.7427 9.4592 9.4592 13.1154 13.1154 13.5166 13.5166 k = 0.5490 0.1560-0.2197 ( 2742 PWs) bands (ev): -4.3451 -4.3451 -4.2139 -4.2139 3.3038 3.3038 3.7455 3.7455 4.5718 4.5718 4.6983 4.6983 4.8986 4.8986 5.1552 5.1552 5.7290 5.7290 5.8634 5.8634 6.5096 6.5096 6.6907 6.6907 6.7481 6.7481 7.5412 7.5412 8.2535 8.2535 8.5251 8.5251 8.8149 8.8149 9.4805 9.4805 13.1823 13.1823 13.6024 13.6024 k = 0.5455 0.1550-0.1978 ( 2745 PWs) bands (ev): -4.3697 -4.3697 -4.2369 -4.2369 3.3022 3.3022 3.7681 3.7681 4.5682 4.5682 4.6976 4.6976 4.9209 4.9209 5.1472 5.1472 5.7359 5.7359 5.8740 5.8740 6.5217 6.5217 6.6958 6.6958 6.7520 6.7520 7.5535 7.5535 8.3336 8.3336 8.6090 8.6090 8.8886 8.8886 9.5015 9.5015 13.2329 13.2329 13.6529 13.6529 k = 0.5420 0.1540-0.1759 ( 2742 PWs) bands (ev): -4.3927 -4.3927 -4.2584 -4.2584 3.2995 3.2995 3.7878 3.7878 4.5650 4.5650 4.6970 4.6970 4.9425 4.9425 5.1400 5.1400 5.7427 5.7427 5.8842 5.8842 6.5341 6.5341 6.7005 6.7005 6.7545 6.7545 7.5634 7.5634 8.4187 8.4187 8.6894 8.6894 8.9637 8.9637 9.5220 9.5220 13.2638 13.2638 13.6201 13.6201 k = 0.5385 0.1530-0.1541 ( 2740 PWs) bands (ev): -4.4140 -4.4140 -4.2783 -4.2783 3.2961 3.2961 3.8049 3.8049 4.5625 4.5625 4.6965 4.6965 4.9627 4.9627 5.1334 5.1334 5.7492 5.7492 5.8938 5.8938 6.5465 6.5465 6.7048 6.7048 6.7558 6.7558 7.5712 7.5712 8.5074 8.5074 8.7656 8.7656 9.0396 9.0396 9.5423 9.5423 13.2719 13.2719 13.5386 13.5386 k = 0.5350 0.1521-0.1322 ( 2736 PWs) bands (ev): -4.4337 -4.4337 -4.2967 -4.2967 3.2922 3.2922 3.8194 3.8194 4.5605 4.5605 4.6962 4.6962 4.9813 4.9813 5.1276 5.1276 5.7554 5.7554 5.9029 5.9029 6.5588 6.5588 6.7088 6.7088 6.7560 6.7560 7.5773 7.5773 8.5979 8.5979 8.8372 8.8372 9.1154 9.1154 9.5624 9.5624 13.2551 13.2551 13.4403 13.4403 k = 0.5315 0.1511-0.1103 ( 2726 PWs) bands (ev): -4.4516 -4.4516 -4.3134 -4.3134 3.2881 3.2881 3.8316 3.8316 4.5591 4.5591 4.6962 4.6962 4.9979 4.9979 5.1225 5.1225 5.7613 5.7613 5.9114 5.9114 6.5711 6.5711 6.7123 6.7123 6.7550 6.7550 7.5821 7.5821 8.6884 8.6884 8.9045 8.9045 9.1892 9.1892 9.5830 9.5830 13.2135 13.2135 13.3379 13.3379 k = 0.5280 0.1501-0.0885 ( 2730 PWs) bands (ev): -4.4677 -4.4677 -4.3284 -4.3284 3.2840 3.2840 3.8417 3.8417 4.5582 4.5582 4.6965 4.6965 5.0122 5.0122 5.1183 5.1183 5.7666 5.7666 5.9190 5.9190 6.5831 6.5831 6.7155 6.7155 6.7531 6.7531 7.5858 7.5858 8.7763 8.7763 8.9678 8.9678 9.2589 9.2589 9.6046 9.6046 13.1491 13.1491 13.2394 13.2394 k = 0.5245 0.1491-0.0666 ( 2726 PWs) bands (ev): -4.4819 -4.4819 -4.3418 -4.3418 3.2799 3.2799 3.8500 3.8500 4.5577 4.5577 4.6970 4.6970 5.0243 5.0243 5.1152 5.1152 5.7714 5.7714 5.9260 5.9260 6.5948 6.5948 6.7182 6.7182 6.7503 6.7503 7.5886 7.5886 8.8589 8.8589 9.0279 9.0279 9.3220 9.3220 9.6282 9.6282 13.0672 13.0672 13.1494 13.1494 k = 0.5210 0.1481-0.0447 ( 2726 PWs) bands (ev): -4.4944 -4.4944 -4.3534 -4.3534 3.2761 3.2761 3.8566 3.8566 4.5574 4.5574 4.6976 4.6976 5.0339 5.0339 5.1131 5.1131 5.7757 5.7757 5.9321 5.9321 6.6060 6.6060 6.7205 6.7205 6.7468 6.7468 7.5908 7.5908 8.9331 8.9331 9.0856 9.0856 9.3760 9.3760 9.6545 9.6545 12.9786 12.9786 13.0667 13.0667 k = 0.5175 0.1471-0.0229 ( 2720 PWs) bands (ev): -4.5049 -4.5049 -4.3632 -4.3632 3.2728 3.2728 3.8619 3.8619 4.5573 4.5573 4.6984 4.6984 5.0413 5.0413 5.1121 5.1121 5.7795 5.7795 5.9373 5.9373 6.6166 6.6166 6.7225 6.7225 6.7428 6.7428 7.5924 7.5924 8.9961 8.9961 9.1410 9.1410 9.4193 9.4193 9.6834 9.6834 12.8930 12.8930 12.9906 12.9906 k = 0.5140 0.1461-0.0010 ( 2718 PWs) bands (ev): -4.5136 -4.5136 -4.3713 -4.3713 3.2699 3.2699 3.8658 3.8658 4.5574 4.5574 4.6992 4.6992 5.0466 5.0466 5.1119 5.1119 5.7825 5.7825 5.9416 5.9416 6.6262 6.6262 6.7241 6.7241 6.7386 6.7386 7.5935 7.5935 9.0466 9.0466 9.1924 9.1924 9.4521 9.4521 9.7133 9.7133 12.8165 12.8165 12.9227 12.9227 k = 0.5105 0.1451 0.0209 ( 2714 PWs) bands (ev): -4.5204 -4.5204 -4.3777 -4.3777 3.2676 3.2676 3.8688 3.8688 4.5575 4.5575 4.7000 4.7000 5.0501 5.0501 5.1123 5.1123 5.7850 5.7850 5.9450 5.9450 6.6346 6.6346 6.7253 6.7253 6.7345 6.7345 7.5943 7.5943 9.0847 9.0847 9.2368 9.2368 9.4756 9.4756 9.7412 9.7412 12.7529 12.7529 12.8661 12.8661 k = 0.5070 0.1441 0.0427 ( 2708 PWs) bands (ev): -4.5252 -4.5252 -4.3822 -4.3822 3.2659 3.2659 3.8708 3.8708 4.5576 4.5576 4.7006 4.7006 5.0523 5.0523 5.1130 5.1130 5.7868 5.7868 5.9474 5.9474 6.6412 6.6412 6.7260 6.7260 6.7310 6.7310 7.5949 7.5949 9.1113 9.1113 9.2707 9.2707 9.4917 9.4917 9.7638 9.7638 12.7052 12.7052 12.8235 12.8235 k = 0.5035 0.1431 0.0646 ( 2706 PWs) bands (ev): -4.5281 -4.5281 -4.3849 -4.3849 3.2649 3.2649 3.8719 3.8719 4.5577 4.5577 4.7010 4.7010 5.0534 5.0534 5.1135 5.1135 5.7878 5.7878 5.9489 5.9489 6.6456 6.6456 6.7261 6.7261 6.7290 6.7290 7.5952 7.5952 9.1271 9.1271 9.2918 9.2918 9.5012 9.5012 9.7785 9.7785 12.6756 12.6756 12.7970 12.7970 k = 0.5000 0.1421 0.0865 ( 2708 PWs) bands (ev): -4.5291 -4.5291 -4.3858 -4.3858 3.2645 3.2645 3.8723 3.8723 4.5577 4.5577 4.7011 4.7011 5.0537 5.0537 5.1137 5.1137 5.7881 5.7881 5.9494 5.9494 6.6471 6.6471 6.7258 6.7258 6.7284 6.7284 7.5953 7.5953 9.1323 9.1323 9.2989 9.2989 9.5044 9.5044 9.7836 9.7836 12.6656 12.6656 12.7880 12.7880 k = 0.5000-0.8086-0.4920 ( 2726 PWs) bands (ev): -3.3950 -3.3950 -3.3308 -3.3308 2.5939 2.5939 2.7231 2.7231 4.1025 4.1025 4.4978 4.4978 4.7078 4.7078 5.4024 5.4024 5.7163 5.7163 5.8441 5.8441 6.1964 6.1964 6.2839 6.2839 6.7718 6.7718 6.8702 6.8702 7.0566 7.0566 7.1311 7.1311 7.2074 7.2074 8.6630 8.6630 12.4193 12.4193 12.4322 12.4322 k = 0.5197-0.7997-0.4866 ( 2728 PWs) bands (ev): -3.3964 -3.3964 -3.3292 -3.3292 2.5913 2.5913 2.7213 2.7213 4.1055 4.1055 4.5008 4.5008 4.7085 4.7085 5.4017 5.4017 5.7162 5.7162 5.8438 5.8438 6.1963 6.1963 6.2843 6.2843 6.7718 6.7718 6.8699 6.8699 7.0544 7.0544 7.1330 7.1330 7.2089 7.2089 8.6654 8.6654 12.3902 12.3902 12.4611 12.4611 k = 0.5394-0.7908-0.4812 ( 2721 PWs) bands (ev): -3.4004 -3.4004 -3.3250 -3.3250 2.5837 2.5837 2.7159 2.7159 4.1145 4.1145 4.5098 4.5098 4.7105 4.7105 5.3999 5.3999 5.7162 5.7162 5.8428 5.8428 6.1962 6.1962 6.2857 6.2857 6.7719 6.7719 6.8688 6.8688 7.0488 7.0488 7.1373 7.1373 7.2144 7.2144 8.6724 8.6724 12.3558 12.3558 12.4947 12.4947 k = 0.5590-0.7819-0.4758 ( 2714 PWs) bands (ev): -3.4062 -3.4062 -3.3188 -3.3188 2.5716 2.5716 2.7068 2.7068 4.1293 4.1293 4.5243 4.5243 4.7138 4.7138 5.3969 5.3969 5.7160 5.7160 5.8411 5.8411 6.1962 6.1962 6.2877 6.2877 6.7721 6.7721 6.8671 6.8671 7.0417 7.0417 7.1407 7.1407 7.2249 7.2249 8.6839 8.6839 12.3217 12.3217 12.5263 12.5263 k = 0.5787-0.7730-0.4704 ( 2714 PWs) bands (ev): -3.4131 -3.4131 -3.3113 -3.3113 2.5555 2.5555 2.6942 2.6942 4.1495 4.1495 4.5438 4.5438 4.7184 4.7184 5.3926 5.3926 5.7159 5.7159 5.8385 5.8385 6.1963 6.1963 6.2903 6.2903 6.7722 6.7722 6.8650 6.8650 7.0341 7.0341 7.1411 7.1411 7.2413 7.2413 8.6996 8.6996 12.2884 12.2884 12.5539 12.5539 k = 0.5984-0.7642-0.4650 ( 2715 PWs) bands (ev): -3.4207 -3.4207 -3.3029 -3.3029 2.5363 2.5363 2.6783 2.6783 4.1746 4.1746 4.5673 4.5673 4.7246 4.7246 5.3874 5.3874 5.7156 5.7156 5.8351 5.8351 6.1964 6.1964 6.2937 6.2937 6.7723 6.7723 6.8627 6.8627 7.0269 7.0269 7.1384 7.1384 7.2631 7.2631 8.7192 8.7192 12.2559 12.2559 12.5734 12.5734 k = 0.6181-0.7553-0.4596 ( 2717 PWs) bands (ev): -3.4288 -3.4288 -3.2940 -3.2940 2.5148 2.5148 2.6593 2.6593 4.2040 4.2040 4.5939 4.5939 4.7324 4.7324 5.3810 5.3810 5.7153 5.7153 5.8307 5.8307 6.1970 6.1970 6.2978 6.2978 6.7724 6.7724 6.8604 6.8604 7.0202 7.0202 7.1335 7.1335 7.2893 7.2893 8.7425 8.7425 12.2243 12.2243 12.5733 12.5733 k = 0.6378-0.7464-0.4542 ( 2715 PWs) bands (ev): -3.4371 -3.4371 -3.2848 -3.2848 2.4918 2.4918 2.6378 2.6378 4.2370 4.2370 4.6225 4.6225 4.7420 4.7420 5.3738 5.3738 5.7149 5.7149 5.8253 5.8253 6.1978 6.1978 6.3026 6.3026 6.7724 6.7724 6.8584 6.8584 7.0140 7.0140 7.1272 7.1272 7.3189 7.3189 8.7689 8.7689 12.1933 12.1933 12.5202 12.5202 k = 0.6574-0.7375-0.4488 ( 2717 PWs) bands (ev): -3.4456 -3.4456 -3.2753 -3.2753 2.4679 2.4679 2.6141 2.6141 4.2729 4.2729 4.6517 4.6517 4.7538 4.7538 5.3658 5.3658 5.7145 5.7145 5.8187 5.8187 6.1991 6.1991 6.3080 6.3080 6.7723 6.7723 6.8568 6.8568 7.0083 7.0083 7.1203 7.1203 7.3515 7.3515 8.7979 8.7979 12.1626 12.1626 12.3967 12.3967 k = 0.6771-0.7286-0.4433 ( 2719 PWs) bands (ev): -3.4542 -3.4542 -3.2657 -3.2657 2.4437 2.4437 2.5888 2.5888 4.3111 4.3111 4.6800 4.6800 4.7684 4.7684 5.3571 5.3571 5.7141 5.7141 5.8108 5.8108 6.2006 6.2006 6.3141 6.3141 6.7720 6.7720 6.8559 6.8559 7.0030 7.0030 7.1131 7.1131 7.3865 7.3865 8.8292 8.8292 12.1297 12.1297 12.2492 12.2492 k = 0.6968-0.7198-0.4379 ( 2719 PWs) bands (ev): -3.4628 -3.4628 -3.2560 -3.2560 2.4200 2.4200 2.5624 2.5624 4.3507 4.3507 4.7060 4.7060 4.7863 4.7863 5.3481 5.3481 5.7135 5.7135 5.8017 5.8017 6.2026 6.2026 6.3207 6.3207 6.7716 6.7716 6.8557 6.8557 6.9979 6.9979 7.1064 7.1064 7.4237 7.4237 8.8621 8.8621 12.0667 12.0667 12.1303 12.1303 k = 0.7165-0.7109-0.4325 ( 2721 PWs) bands (ev): -3.4715 -3.4715 -3.2463 -3.2463 2.3971 2.3971 2.5354 2.5354 4.3911 4.3911 4.7288 4.7288 4.8072 4.8072 5.3389 5.3389 5.7131 5.7131 5.7914 5.7914 6.2048 6.2048 6.3279 6.3279 6.7709 6.7709 6.8563 6.8563 6.9929 6.9929 7.1003 7.1003 7.4628 7.4628 8.8962 8.8962 11.9328 11.9328 12.0876 12.0876 k = 0.7362-0.7020-0.4271 ( 2721 PWs) bands (ev): -3.4803 -3.4803 -3.2366 -3.2366 2.3754 2.3754 2.5083 2.5083 4.4316 4.4316 4.7487 4.7487 4.8303 4.8303 5.3297 5.3297 5.7125 5.7125 5.7800 5.7800 6.2071 6.2071 6.3357 6.3357 6.7699 6.7699 6.8575 6.8575 6.9882 6.9882 7.0952 7.0952 7.5035 7.5035 8.9309 8.9309 11.7945 11.7945 12.0569 12.0569 k = 0.7558-0.6931-0.4217 ( 2718 PWs) bands (ev): -3.4890 -3.4890 -3.2270 -3.2270 2.3553 2.3553 2.4816 2.4816 4.4717 4.4717 4.7664 4.7664 4.8536 4.8536 5.3208 5.3208 5.7118 5.7118 5.7675 5.7675 6.2095 6.2095 6.3438 6.3438 6.7686 6.7686 6.8594 6.8594 6.9836 6.9836 7.0912 7.0912 7.5454 7.5454 8.9658 8.9658 11.6641 11.6641 12.0272 12.0272 k = 0.7755-0.6842-0.4163 ( 2721 PWs) bands (ev): -3.4978 -3.4978 -3.2176 -3.2176 2.3371 2.3371 2.4557 2.4557 4.5107 4.5107 4.7829 4.7829 4.8756 4.8756 5.3126 5.3126 5.7108 5.7108 5.7543 5.7543 6.2119 6.2119 6.3520 6.3520 6.7668 6.7668 6.8617 6.8617 6.9794 6.9794 7.0883 7.0883 7.5884 7.5884 9.0003 9.0003 11.5440 11.5440 11.9965 11.9965 k = 0.7952-0.6753-0.4109 ( 2726 PWs) bands (ev): -3.5065 -3.5065 -3.2083 -3.2083 2.3212 2.3212 2.4308 2.4308 4.5481 4.5481 4.7985 4.7985 4.8947 4.8947 5.3052 5.3052 5.7094 5.7094 5.7411 5.7411 6.2141 6.2141 6.3600 6.3600 6.7646 6.7646 6.8642 6.8642 6.9755 6.9755 7.0866 7.0866 7.6320 7.6320 9.0338 9.0338 11.4356 11.4356 11.9639 11.9639 k = 0.8149-0.6665-0.4055 ( 2721 PWs) bands (ev): -3.5153 -3.5153 -3.1993 -3.1993 2.3076 2.3076 2.4074 2.4074 4.5836 4.5836 4.8137 4.8137 4.9101 4.9101 5.2989 5.2989 5.7067 5.7067 5.7291 5.7291 6.2163 6.2163 6.3679 6.3679 6.7620 6.7620 6.8668 6.8668 6.9723 6.9723 7.0859 7.0859 7.6758 7.6758 9.0660 9.0660 11.3400 11.3400 11.9286 11.9286 Writing output data file NiTe.save init_run : 0.58s CPU 0.70s WALL ( 1 calls) electrons : 143.47s CPU 145.20s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.03s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 143.46s CPU 145.19s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.06s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 314 calls) cegterg : 129.24s CPU 130.59s WALL ( 333 calls) Called by sum_band: Called by *egterg: h_psi : 96.37s CPU 97.18s WALL ( 6320 calls) s_psi : 3.18s CPU 3.18s WALL ( 6320 calls) g_psi : 0.08s CPU 0.10s WALL ( 5673 calls) cdiaghg : 34.52s CPU 35.04s WALL ( 5987 calls) cegterg:over : 2.64s CPU 2.69s WALL ( 5673 calls) cegterg:upda : 1.97s CPU 2.11s WALL ( 5673 calls) cegterg:last : 1.07s CPU 1.07s WALL ( 984 calls) cdiaghg:chol : 1.86s CPU 1.91s WALL ( 5987 calls) cdiaghg:inve : 1.13s CPU 1.17s WALL ( 5987 calls) cdiaghg:para : 1.94s CPU 1.97s WALL ( 11974 calls) Called by h_psi: h_psi:vloc : 89.30s CPU 90.24s WALL ( 6320 calls) h_psi:vnl : 6.93s CPU 6.84s WALL ( 6320 calls) add_vuspsi : 3.80s CPU 3.69s WALL ( 6320 calls) General routines calbec : 3.11s CPU 3.13s WALL ( 6320 calls) fft : 0.02s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 83.72s CPU 84.48s WALL ( 554796 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.15s WALL ( 628 calls) Parallel routines fft_scatter : 19.64s CPU 20.15s WALL ( 554819 calls) PWSCF : 2m35.14s CPU 2m59.56s WALL This run was terminated on: 21: 5: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=