Program PWSCF v.5.4.0 starts on 22Mar2017 at 5:34: 4 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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: ./CuI.save/ file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 27 20 6 589 394 62 Max 28 21 7 591 412 65 Sum 1947 1493 439 42519 28915 4573 bravais-lattice index = 14 lattice parameter (alat) = 13.6738 a.u. unit-cell volume = 688.7758 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.673843 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.835135 celldm(5)= 0.835135 celldm(6)= 0.835135 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.835135 0.550045 0.000000 ) a(3) = ( 0.835135 0.250315 0.489788 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.518303 -0.929139 ) b(2) = ( 0.000000 1.818033 -0.929139 ) b(3) = ( 0.000000 0.000000 2.041701 ) PseudoPot. # 1 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 I 7.00 126.90450 I( 1.00) Cu 11.00 63.54600 Cu( 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= 297 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 2) = ( 0.0111111 -0.0168700 -0.0103238), wk = 0.0033670 k( 3) = ( 0.0222222 -0.0337401 -0.0206475), wk = 0.0033670 k( 4) = ( 0.0333333 -0.0506101 -0.0309713), wk = 0.0033670 k( 5) = ( 0.0444444 -0.0674801 -0.0412951), wk = 0.0033670 k( 6) = ( 0.0555556 -0.0843502 -0.0516188), wk = 0.0033670 k( 7) = ( 0.0666667 -0.1012202 -0.0619426), wk = 0.0033670 k( 8) = ( 0.0777778 -0.1180902 -0.0722664), wk = 0.0033670 k( 9) = ( 0.0888889 -0.1349602 -0.0825902), wk = 0.0033670 k( 10) = ( 0.1000000 -0.1518303 -0.0929139), wk = 0.0033670 k( 11) = ( 0.1111111 -0.1687003 -0.1032377), wk = 0.0033670 k( 12) = ( 0.1222222 -0.1855703 -0.1135615), wk = 0.0033670 k( 13) = ( 0.1333333 -0.2024404 -0.1238852), wk = 0.0033670 k( 14) = ( 0.1444444 -0.2193104 -0.1342090), wk = 0.0033670 k( 15) = ( 0.1555556 -0.2361804 -0.1445328), wk = 0.0033670 k( 16) = ( 0.1666667 -0.2530505 -0.1548565), wk = 0.0033670 k( 17) = ( 0.1777778 -0.2699205 -0.1651803), wk = 0.0033670 k( 18) = ( 0.1888889 -0.2867905 -0.1755041), wk = 0.0033670 k( 19) = ( 0.2000000 -0.3036605 -0.1858278), wk = 0.0033670 k( 20) = ( 0.2111111 -0.3205306 -0.1961516), wk = 0.0033670 k( 21) = ( 0.2222222 -0.3374006 -0.2064754), wk = 0.0033670 k( 22) = ( 0.2333333 -0.3542706 -0.2167991), wk = 0.0033670 k( 23) = ( 0.2444444 -0.3711407 -0.2271229), wk = 0.0033670 k( 24) = ( 0.2555556 -0.3880107 -0.2374467), wk = 0.0033670 k( 25) = ( 0.2666667 -0.4048807 -0.2477705), wk = 0.0033670 k( 26) = ( 0.2777778 -0.4217508 -0.2580942), wk = 0.0033670 k( 27) = ( 0.2888889 -0.4386208 -0.2684180), wk = 0.0033670 k( 28) = ( 0.3000000 -0.4554908 -0.2787418), wk = 0.0033670 k( 29) = ( 0.3111111 -0.4723608 -0.2890655), wk = 0.0033670 k( 30) = ( 0.3222222 -0.4892309 -0.2993893), wk = 0.0033670 k( 31) = ( 0.3333333 -0.5061009 -0.3097131), wk = 0.0033670 k( 32) = ( 0.3444444 -0.5229709 -0.3200368), wk = 0.0033670 k( 33) = ( 0.3555556 -0.5398410 -0.3303606), wk = 0.0033670 k( 34) = ( 0.3666667 -0.5567110 -0.3406844), wk = 0.0033670 k( 35) = ( 0.3777778 -0.5735810 -0.3510082), wk = 0.0033670 k( 36) = ( 0.3888889 -0.5904511 -0.3613319), wk = 0.0033670 k( 37) = ( 0.4000000 -0.6073211 -0.3716557), wk = 0.0033670 k( 38) = ( 0.4111111 -0.6241911 -0.3819795), wk = 0.0033670 k( 39) = ( 0.4222222 -0.6410611 -0.3923032), wk = 0.0033670 k( 40) = ( 0.4333333 -0.6579312 -0.4026270), wk = 0.0033670 k( 41) = ( 0.4444444 -0.6748012 -0.4129508), wk = 0.0033670 k( 42) = ( 0.4555556 -0.6916712 -0.4232745), wk = 0.0033670 k( 43) = ( 0.4666667 -0.7085413 -0.4335983), wk = 0.0033670 k( 44) = ( 0.4777778 -0.7254113 -0.4439221), wk = 0.0033670 k( 45) = ( 0.4888889 -0.7422813 -0.4542458), wk = 0.0033670 k( 46) = ( 0.5000000 -0.7591514 -0.4645696), wk = 0.0033670 k( 47) = ( 0.5000000 -0.7591514 -0.4645696), wk = 0.0033670 k( 48) = ( 0.5000000 -0.7474127 -0.4837517), wk = 0.0033670 k( 49) = ( 0.5000000 -0.7356740 -0.5029338), wk = 0.0033670 k( 50) = ( 0.5000000 -0.7239354 -0.5221159), wk = 0.0033670 k( 51) = ( 0.5000000 -0.7121967 -0.5412980), wk = 0.0033670 k( 52) = ( 0.5000000 -0.7004581 -0.5604801), wk = 0.0033670 k( 53) = ( 0.5000000 -0.6887194 -0.5796622), wk = 0.0033670 k( 54) = ( 0.5000000 -0.6769807 -0.5988443), wk = 0.0033670 k( 55) = ( 0.5000000 -0.6652421 -0.6180264), wk = 0.0033670 k( 56) = ( 0.5000000 -0.6535034 -0.6372085), wk = 0.0033670 k( 57) = ( 0.5000000 -0.6417648 -0.6563906), wk = 0.0033670 k( 58) = ( 0.5000000 -0.6300261 -0.6755727), wk = 0.0033670 k( 59) = ( 0.5000000 -0.6182874 -0.6947548), wk = 0.0033670 k( 60) = ( 0.5000000 -0.6065488 -0.7139369), wk = 0.0033670 k( 61) = ( 0.5000000 -0.5948101 -0.7331190), wk = 0.0033670 k( 62) = ( 0.5000000 -0.5830715 -0.7523011), wk = 0.0033670 k( 63) = ( 0.5000000 -0.5713328 -0.7714832), wk = 0.0033670 k( 64) = ( 0.5000000 -0.5595941 -0.7906653), wk = 0.0033670 k( 65) = ( 0.5000000 -0.5478555 -0.8098474), wk = 0.0033670 k( 66) = ( 0.5000000 -0.5361168 -0.8290295), wk = 0.0033670 k( 67) = ( 0.5000000 -0.5243782 -0.8482116), wk = 0.0033670 k( 68) = ( 0.5000000 -0.5126395 -0.8673937), wk = 0.0033670 k( 69) = ( 0.5000000 -0.5009008 -0.8865758), wk = 0.0033670 k( 70) = ( 0.5000000 -0.4891622 -0.9057579), wk = 0.0033670 k( 71) = ( 0.5000000 -0.4774235 -0.9249400), wk = 0.0033670 k( 72) = ( 0.5000000 -0.4656848 -0.9441221), wk = 0.0033670 k( 73) = ( 0.5000000 -0.4539462 -0.9633042), wk = 0.0033670 k( 74) = ( 0.5000000 -0.4422075 -0.9824863), wk = 0.0033670 k( 75) = ( 0.5000000 -0.4304689 -1.0016684), wk = 0.0033670 k( 76) = ( 0.5000000 -0.4187302 -1.0208505), wk = 0.0033670 k( 77) = ( 0.8127530 -0.3249887 -0.8374279), wk = 0.0033670 k( 78) = ( 0.8062373 -0.3150959 -0.8180709), wk = 0.0033670 k( 79) = ( 0.7997216 -0.3052032 -0.7987138), wk = 0.0033670 k( 80) = ( 0.7932060 -0.2953104 -0.7793568), wk = 0.0033670 k( 81) = ( 0.7866903 -0.2854176 -0.7599997), wk = 0.0033670 k( 82) = ( 0.7801746 -0.2755248 -0.7406426), wk = 0.0033670 k( 83) = ( 0.7736589 -0.2656320 -0.7212856), wk = 0.0033670 k( 84) = ( 0.7671432 -0.2557392 -0.7019285), wk = 0.0033670 k( 85) = ( 0.7606275 -0.2458464 -0.6825714), wk = 0.0033670 k( 86) = ( 0.7541118 -0.2359536 -0.6632143), wk = 0.0033670 k( 87) = ( 0.7475961 -0.2260609 -0.6438573), wk = 0.0033670 k( 88) = ( 0.7410805 -0.2161681 -0.6245002), wk = 0.0033670 k( 89) = ( 0.7345648 -0.2062753 -0.6051431), wk = 0.0033670 k( 90) = ( 0.7280491 -0.1963825 -0.5857861), wk = 0.0033670 k( 91) = ( 0.7215334 -0.1864897 -0.5664290), wk = 0.0033670 k( 92) = ( 0.7150177 -0.1765969 -0.5470720), wk = 0.0033670 k( 93) = ( 0.7085020 -0.1667041 -0.5277149), wk = 0.0033670 k( 94) = ( 0.7019863 -0.1568114 -0.5083578), wk = 0.0033670 k( 95) = ( 0.6954706 -0.1469186 -0.4890007), wk = 0.0033670 k( 96) = ( 0.6889549 -0.1370258 -0.4696437), wk = 0.0033670 k( 97) = ( 0.6824393 -0.1271330 -0.4502866), wk = 0.0033670 k( 98) = ( 0.6759236 -0.1172402 -0.4309295), wk = 0.0033670 k( 99) = ( 0.6694079 -0.1073474 -0.4115725), wk = 0.0033670 k( 100) = ( 0.6628922 -0.0974546 -0.3922154), wk = 0.0033670 k( 101) = ( 0.6563765 -0.0875619 -0.3728584), wk = 0.0033670 k( 102) = ( 0.6498608 -0.0776691 -0.3535013), wk = 0.0033670 k( 103) = ( 0.6433451 -0.0677763 -0.3341442), wk = 0.0033670 k( 104) = ( 0.6368294 -0.0578835 -0.3147871), wk = 0.0033670 k( 105) = ( 0.6303138 -0.0479907 -0.2954301), wk = 0.0033670 k( 106) = ( 0.6237981 -0.0380979 -0.2760730), wk = 0.0033670 k( 107) = ( 0.6172824 -0.0282051 -0.2567159), wk = 0.0033670 k( 108) = ( 0.6107667 -0.0183123 -0.2373589), wk = 0.0033670 k( 109) = ( 0.6042510 -0.0084196 -0.2180018), wk = 0.0033670 k( 110) = ( 0.5977353 0.0014732 -0.1986447), wk = 0.0033670 k( 111) = ( 0.5912196 0.0113660 -0.1792877), wk = 0.0033670 k( 112) = ( 0.5847039 0.0212588 -0.1599306), wk = 0.0033670 k( 113) = ( 0.5781882 0.0311516 -0.1405735), wk = 0.0033670 k( 114) = ( 0.5716726 0.0410444 -0.1212165), wk = 0.0033670 k( 115) = ( 0.5651569 0.0509372 -0.1018594), wk = 0.0033670 k( 116) = ( 0.5586412 0.0608299 -0.0825023), wk = 0.0033670 k( 117) = ( 0.5521255 0.0707227 -0.0631453), wk = 0.0033670 k( 118) = ( 0.5456098 0.0806155 -0.0437882), wk = 0.0033670 k( 119) = ( 0.5390941 0.0905083 -0.0244311), wk = 0.0033670 k( 120) = ( 0.5325784 0.1004011 -0.0050741), wk = 0.0033670 k( 121) = ( 0.5260628 0.1102939 0.0142830), wk = 0.0033670 k( 122) = ( 0.5195471 0.1201867 0.0336401), wk = 0.0033670 k( 123) = ( 0.5130314 0.1300794 0.0529971), wk = 0.0033670 k( 124) = ( 0.5065157 0.1399722 0.0723542), wk = 0.0033670 k( 125) = ( 0.5000000 0.1498650 0.0917113), wk = 0.0033670 k( 126) = ( 0.5000000 0.1498650 0.0917113), wk = 0.0033670 k( 127) = ( 0.4791667 0.1436206 0.0878900), wk = 0.0033670 k( 128) = ( 0.4583333 0.1373763 0.0840687), wk = 0.0033670 k( 129) = ( 0.4375000 0.1311319 0.0802474), wk = 0.0033670 k( 130) = ( 0.4166667 0.1248875 0.0764261), wk = 0.0033670 k( 131) = ( 0.3958333 0.1186431 0.0726048), wk = 0.0033670 k( 132) = ( 0.3750000 0.1123988 0.0687835), wk = 0.0033670 k( 133) = ( 0.3541667 0.1061544 0.0649621), wk = 0.0033670 k( 134) = ( 0.3333333 0.0999100 0.0611408), wk = 0.0033670 k( 135) = ( 0.3125000 0.0936656 0.0573195), wk = 0.0033670 k( 136) = ( 0.2916667 0.0874213 0.0534982), wk = 0.0033670 k( 137) = ( 0.2708333 0.0811769 0.0496769), wk = 0.0033670 k( 138) = ( 0.2500000 0.0749325 0.0458556), wk = 0.0033670 k( 139) = ( 0.2291667 0.0686881 0.0420343), wk = 0.0033670 k( 140) = ( 0.2083333 0.0624438 0.0382130), wk = 0.0033670 k( 141) = ( 0.1875000 0.0561994 0.0343917), wk = 0.0033670 k( 142) = ( 0.1666667 0.0499550 0.0305704), wk = 0.0033670 k( 143) = ( 0.1458333 0.0437106 0.0267491), wk = 0.0033670 k( 144) = ( 0.1250000 0.0374663 0.0229278), wk = 0.0033670 k( 145) = ( 0.1041667 0.0312219 0.0191065), wk = 0.0033670 k( 146) = ( 0.0833333 0.0249775 0.0152852), wk = 0.0033670 k( 147) = ( 0.0625000 0.0187331 0.0114639), wk = 0.0033670 k( 148) = ( 0.0416667 0.0124888 0.0076426), wk = 0.0033670 k( 149) = ( 0.0208333 0.0062444 0.0038213), wk = 0.0033670 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 152) = ( 0.0066081 -0.0100332 -0.0196317), wk = 0.0033670 k( 153) = ( 0.0132163 -0.0200663 -0.0392635), wk = 0.0033670 k( 154) = ( 0.0198244 -0.0300995 -0.0588952), wk = 0.0033670 k( 155) = ( 0.0264326 -0.0401327 -0.0785270), wk = 0.0033670 k( 156) = ( 0.0330407 -0.0501658 -0.0981587), wk = 0.0033670 k( 157) = ( 0.0396489 -0.0601990 -0.1177904), wk = 0.0033670 k( 158) = ( 0.0462570 -0.0702321 -0.1374222), wk = 0.0033670 k( 159) = ( 0.0528651 -0.0802653 -0.1570539), wk = 0.0033670 k( 160) = ( 0.0594733 -0.0902985 -0.1766857), wk = 0.0033670 k( 161) = ( 0.0660814 -0.1003316 -0.1963174), wk = 0.0033670 k( 162) = ( 0.0726896 -0.1103648 -0.2159492), wk = 0.0033670 k( 163) = ( 0.0792977 -0.1203980 -0.2355809), wk = 0.0033670 k( 164) = ( 0.0859059 -0.1304311 -0.2552126), wk = 0.0033670 k( 165) = ( 0.0925140 -0.1404643 -0.2748444), wk = 0.0033670 k( 166) = ( 0.0991222 -0.1504974 -0.2944761), wk = 0.0033670 k( 167) = ( 0.1057303 -0.1605306 -0.3141079), wk = 0.0033670 k( 168) = ( 0.1123385 -0.1705638 -0.3337396), wk = 0.0033670 k( 169) = ( 0.1189466 -0.1805969 -0.3533713), wk = 0.0033670 k( 170) = ( 0.1255547 -0.1906301 -0.3730031), wk = 0.0033670 k( 171) = ( 0.1321629 -0.2006633 -0.3926348), wk = 0.0033670 k( 172) = ( 0.1387710 -0.2106964 -0.4122666), wk = 0.0033670 k( 173) = ( 0.1453792 -0.2207296 -0.4318983), wk = 0.0033670 k( 174) = ( 0.1519873 -0.2307627 -0.4515300), wk = 0.0033670 k( 175) = ( 0.1585955 -0.2407959 -0.4711618), wk = 0.0033670 k( 176) = ( 0.1652036 -0.2508291 -0.4907935), wk = 0.0033670 k( 177) = ( 0.1718118 -0.2608622 -0.5104253), wk = 0.0033670 k( 178) = ( 0.1784199 -0.2708954 -0.5300570), wk = 0.0033670 k( 179) = ( 0.1850280 -0.2809286 -0.5496887), wk = 0.0033670 k( 180) = ( 0.1916362 -0.2909617 -0.5693205), wk = 0.0033670 k( 181) = ( 0.1982443 -0.3009949 -0.5889522), wk = 0.0033670 k( 182) = ( 0.2048525 -0.3110281 -0.6085840), wk = 0.0033670 k( 183) = ( 0.2114606 -0.3210612 -0.6282157), wk = 0.0033670 k( 184) = ( 0.2180688 -0.3310944 -0.6478474), wk = 0.0033670 k( 185) = ( 0.2246769 -0.3411276 -0.6674792), wk = 0.0033670 k( 186) = ( 0.2312850 -0.3511607 -0.6871109), wk = 0.0033670 k( 187) = ( 0.2378932 -0.3611939 -0.7067426), wk = 0.0033670 k( 188) = ( 0.2445013 -0.3712270 -0.7263744), wk = 0.0033670 k( 189) = ( 0.2511095 -0.3812602 -0.7460061), wk = 0.0033670 k( 190) = ( 0.2577176 -0.3912934 -0.7656379), wk = 0.0033670 k( 191) = ( 0.2643258 -0.4013265 -0.7852696), wk = 0.0033670 k( 192) = ( 0.2709339 -0.4113597 -0.8049013), wk = 0.0033670 k( 193) = ( 0.2775420 -0.4213929 -0.8245331), wk = 0.0033670 k( 194) = ( 0.2841502 -0.4314260 -0.8441648), wk = 0.0033670 k( 195) = ( 0.2907583 -0.4414592 -0.8637966), wk = 0.0033670 k( 196) = ( 0.2973665 -0.4514924 -0.8834283), wk = 0.0033670 k( 197) = ( 0.3039746 -0.4615255 -0.9030600), wk = 0.0033670 k( 198) = ( 0.3105828 -0.4715587 -0.9226918), wk = 0.0033670 k( 199) = ( 0.3171909 -0.4815918 -0.9423235), wk = 0.0033670 k( 200) = ( 0.3237991 -0.4916250 -0.9619553), wk = 0.0033670 k( 201) = ( 0.3304072 -0.5016582 -0.9815870), wk = 0.0033670 k( 202) = ( 0.3370153 -0.5116913 -1.0012187), wk = 0.0033670 k( 203) = ( 0.3436235 -0.5217245 -1.0208505), wk = 0.0033670 k( 204) = ( 0.6563765 -0.3718595 -0.9291392), wk = 0.0033670 k( 205) = ( 0.6498608 -0.3501210 -0.9291392), wk = 0.0033670 k( 206) = ( 0.6433451 -0.3283824 -0.9291392), wk = 0.0033670 k( 207) = ( 0.6368294 -0.3066439 -0.9291392), wk = 0.0033670 k( 208) = ( 0.6303138 -0.2849054 -0.9291392), wk = 0.0033670 k( 209) = ( 0.6237981 -0.2631669 -0.9291392), wk = 0.0033670 k( 210) = ( 0.6172824 -0.2414283 -0.9291392), wk = 0.0033670 k( 211) = ( 0.6107667 -0.2196898 -0.9291392), wk = 0.0033670 k( 212) = ( 0.6042510 -0.1979513 -0.9291392), wk = 0.0033670 k( 213) = ( 0.5977353 -0.1762128 -0.9291392), wk = 0.0033670 k( 214) = ( 0.5912196 -0.1544743 -0.9291392), wk = 0.0033670 k( 215) = ( 0.5847039 -0.1327357 -0.9291392), wk = 0.0033670 k( 216) = ( 0.5781882 -0.1109972 -0.9291392), wk = 0.0033670 k( 217) = ( 0.5716726 -0.0892587 -0.9291392), wk = 0.0033670 k( 218) = ( 0.5651569 -0.0675202 -0.9291392), wk = 0.0033670 k( 219) = ( 0.5586412 -0.0457817 -0.9291392), wk = 0.0033670 k( 220) = ( 0.5521255 -0.0240431 -0.9291392), wk = 0.0033670 k( 221) = ( 0.5456098 -0.0023046 -0.9291392), wk = 0.0033670 k( 222) = ( 0.5390941 0.0194339 -0.9291392), wk = 0.0033670 k( 223) = ( 0.5325784 0.0411724 -0.9291392), wk = 0.0033670 k( 224) = ( 0.5260628 0.0629109 -0.9291392), wk = 0.0033670 k( 225) = ( 0.5195471 0.0846495 -0.9291392), wk = 0.0033670 k( 226) = ( 0.5130314 0.1063880 -0.9291392), wk = 0.0033670 k( 227) = ( 0.5065157 0.1281265 -0.9291392), wk = 0.0033670 k( 228) = ( 0.5000000 0.1498650 -0.9291392), wk = 0.0033670 k( 229) = ( 0.5000000 0.1498650 -0.9291392), wk = 0.0033670 k( 230) = ( 0.5173752 0.1550729 -0.9189491), wk = 0.0033670 k( 231) = ( 0.5347503 0.1602807 -0.9087589), wk = 0.0033670 k( 232) = ( 0.5521255 0.1654886 -0.8985688), wk = 0.0033670 k( 233) = ( 0.5695007 0.1706965 -0.8883787), wk = 0.0033670 k( 234) = ( 0.5868758 0.1759043 -0.8781885), wk = 0.0033670 k( 235) = ( 0.6042510 0.1811122 -0.8679984), wk = 0.0033670 k( 236) = ( 0.6216262 0.1863200 -0.8578082), wk = 0.0033670 k( 237) = ( 0.6390013 0.1915279 -0.8476181), wk = 0.0033670 k( 238) = ( 0.6563765 0.1967358 -0.8374280), wk = 0.0033670 k( 239) = ( 0.6563765 0.1967358 -0.8374280), wk = 0.0033670 k( 240) = ( 0.6525624 0.1955926 -0.8147660), wk = 0.0033670 k( 241) = ( 0.6487484 0.1944494 -0.7921041), wk = 0.0033670 k( 242) = ( 0.6449343 0.1933062 -0.7694422), wk = 0.0033670 k( 243) = ( 0.6411203 0.1921630 -0.7467802), wk = 0.0033670 k( 244) = ( 0.6373062 0.1910198 -0.7241183), wk = 0.0033670 k( 245) = ( 0.6334921 0.1898766 -0.7014564), wk = 0.0033670 k( 246) = ( 0.6296781 0.1887334 -0.6787944), wk = 0.0033670 k( 247) = ( 0.6258640 0.1875903 -0.6561325), wk = 0.0033670 k( 248) = ( 0.6220500 0.1864471 -0.6334706), wk = 0.0033670 k( 249) = ( 0.6182359 0.1853039 -0.6108086), wk = 0.0033670 k( 250) = ( 0.6144218 0.1841607 -0.5881467), wk = 0.0033670 k( 251) = ( 0.6106078 0.1830175 -0.5654847), wk = 0.0033670 k( 252) = ( 0.6067937 0.1818743 -0.5428228), wk = 0.0033670 k( 253) = ( 0.6029796 0.1807311 -0.5201609), wk = 0.0033670 k( 254) = ( 0.5991656 0.1795879 -0.4974990), wk = 0.0033670 k( 255) = ( 0.5953515 0.1784447 -0.4748370), wk = 0.0033670 k( 256) = ( 0.5915375 0.1773016 -0.4521751), wk = 0.0033670 k( 257) = ( 0.5877234 0.1761584 -0.4295132), wk = 0.0033670 k( 258) = ( 0.5839093 0.1750152 -0.4068512), wk = 0.0033670 k( 259) = ( 0.5800953 0.1738720 -0.3841893), wk = 0.0033670 k( 260) = ( 0.5762812 0.1727288 -0.3615274), wk = 0.0033670 k( 261) = ( 0.5724672 0.1715856 -0.3388654), wk = 0.0033670 k( 262) = ( 0.5686531 0.1704424 -0.3162035), wk = 0.0033670 k( 263) = ( 0.5648390 0.1692992 -0.2935416), wk = 0.0033670 k( 264) = ( 0.5610250 0.1681560 -0.2708797), wk = 0.0033670 k( 265) = ( 0.5572109 0.1670129 -0.2482177), wk = 0.0033670 k( 266) = ( 0.5533969 0.1658697 -0.2255558), wk = 0.0033670 k( 267) = ( 0.5495828 0.1647265 -0.2028938), wk = 0.0033670 k( 268) = ( 0.5457687 0.1635833 -0.1802319), wk = 0.0033670 k( 269) = ( 0.5419547 0.1624401 -0.1575700), wk = 0.0033670 k( 270) = ( 0.5381406 0.1612969 -0.1349080), wk = 0.0033670 k( 271) = ( 0.5343265 0.1601537 -0.1122461), wk = 0.0033670 k( 272) = ( 0.5305125 0.1590105 -0.0895842), wk = 0.0033670 k( 273) = ( 0.5266984 0.1578673 -0.0669223), wk = 0.0033670 k( 274) = ( 0.5228844 0.1567242 -0.0442603), wk = 0.0033670 k( 275) = ( 0.5190703 0.1555810 -0.0215984), wk = 0.0033670 k( 276) = ( 0.5152562 0.1544378 0.0010635), wk = 0.0033670 k( 277) = ( 0.5114422 0.1532946 0.0237255), wk = 0.0033670 k( 278) = ( 0.5076281 0.1521514 0.0463874), wk = 0.0033670 k( 279) = ( 0.5038141 0.1510082 0.0690493), wk = 0.0033670 k( 280) = ( 0.5000000 0.1498650 0.0917113), wk = 0.0033670 k( 281) = ( 0.5000000 -0.7591514 -0.4645696), wk = 0.0033670 k( 282) = ( 0.5195471 -0.7497848 -0.4588376), wk = 0.0033670 k( 283) = ( 0.5390941 -0.7404182 -0.4531057), wk = 0.0033670 k( 284) = ( 0.5586412 -0.7310517 -0.4473737), wk = 0.0033670 k( 285) = ( 0.5781882 -0.7216851 -0.4416418), wk = 0.0033670 k( 286) = ( 0.5977353 -0.7123186 -0.4359098), wk = 0.0033670 k( 287) = ( 0.6172824 -0.7029520 -0.4301779), wk = 0.0033670 k( 288) = ( 0.6368294 -0.6935854 -0.4244459), wk = 0.0033670 k( 289) = ( 0.6563765 -0.6842189 -0.4187140), wk = 0.0033670 k( 290) = ( 0.6759236 -0.6748523 -0.4129820), wk = 0.0033670 k( 291) = ( 0.6954706 -0.6654857 -0.4072501), wk = 0.0033670 k( 292) = ( 0.7150177 -0.6561192 -0.4015181), wk = 0.0033670 k( 293) = ( 0.7345648 -0.6467526 -0.3957862), wk = 0.0033670 k( 294) = ( 0.7541118 -0.6373860 -0.3900542), wk = 0.0033670 k( 295) = ( 0.7736589 -0.6280195 -0.3843222), wk = 0.0033670 k( 296) = ( 0.7932060 -0.6186529 -0.3785903), wk = 0.0033670 k( 297) = ( 0.8127530 -0.6092863 -0.3728583), wk = 0.0033670 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 2) = ( 0.0111111 -0.0000000 -0.0000000), wk = 0.0033670 k( 3) = ( 0.0222222 -0.0000000 -0.0000000), wk = 0.0033670 k( 4) = ( 0.0333333 -0.0000000 -0.0000000), wk = 0.0033670 k( 5) = ( 0.0444444 -0.0000000 -0.0000000), wk = 0.0033670 k( 6) = ( 0.0555556 -0.0000000 -0.0000000), wk = 0.0033670 k( 7) = ( 0.0666667 -0.0000000 -0.0000000), wk = 0.0033670 k( 8) = ( 0.0777778 -0.0000000 -0.0000000), wk = 0.0033670 k( 9) = ( 0.0888889 -0.0000000 -0.0000000), wk = 0.0033670 k( 10) = ( 0.1000000 -0.0000000 -0.0000000), wk = 0.0033670 k( 11) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0033670 k( 12) = ( 0.1222222 -0.0000000 -0.0000000), wk = 0.0033670 k( 13) = ( 0.1333333 -0.0000000 -0.0000000), wk = 0.0033670 k( 14) = ( 0.1444444 -0.0000000 -0.0000000), wk = 0.0033670 k( 15) = ( 0.1555556 -0.0000000 -0.0000000), wk = 0.0033670 k( 16) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0033670 k( 17) = ( 0.1777778 -0.0000000 -0.0000000), wk = 0.0033670 k( 18) = ( 0.1888889 -0.0000000 -0.0000000), wk = 0.0033670 k( 19) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0033670 k( 20) = ( 0.2111111 -0.0000000 -0.0000000), wk = 0.0033670 k( 21) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0033670 k( 22) = ( 0.2333333 -0.0000000 -0.0000000), wk = 0.0033670 k( 23) = ( 0.2444444 -0.0000000 -0.0000000), wk = 0.0033670 k( 24) = ( 0.2555556 -0.0000000 -0.0000000), wk = 0.0033670 k( 25) = ( 0.2666667 -0.0000000 -0.0000000), wk = 0.0033670 k( 26) = ( 0.2777778 -0.0000000 0.0000000), wk = 0.0033670 k( 27) = ( 0.2888889 -0.0000000 -0.0000000), wk = 0.0033670 k( 28) = ( 0.3000000 -0.0000000 -0.0000000), wk = 0.0033670 k( 29) = ( 0.3111111 -0.0000000 -0.0000000), wk = 0.0033670 k( 30) = ( 0.3222222 -0.0000000 -0.0000000), wk = 0.0033670 k( 31) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0033670 k( 32) = ( 0.3444444 -0.0000000 -0.0000000), wk = 0.0033670 k( 33) = ( 0.3555556 -0.0000000 -0.0000000), wk = 0.0033670 k( 34) = ( 0.3666667 -0.0000000 -0.0000000), wk = 0.0033670 k( 35) = ( 0.3777778 -0.0000000 -0.0000000), wk = 0.0033670 k( 36) = ( 0.3888889 -0.0000000 -0.0000000), wk = 0.0033670 k( 37) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0033670 k( 38) = ( 0.4111111 -0.0000000 -0.0000000), wk = 0.0033670 k( 39) = ( 0.4222222 -0.0000000 -0.0000000), wk = 0.0033670 k( 40) = ( 0.4333333 -0.0000000 -0.0000000), wk = 0.0033670 k( 41) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0033670 k( 42) = ( 0.4555556 -0.0000000 -0.0000000), wk = 0.0033670 k( 43) = ( 0.4666667 -0.0000000 -0.0000000), wk = 0.0033670 k( 44) = ( 0.4777778 -0.0000000 -0.0000000), wk = 0.0033670 k( 45) = ( 0.4888889 -0.0000000 -0.0000000), wk = 0.0033670 k( 46) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0033670 k( 47) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0033670 k( 48) = ( 0.5000000 0.0064568 -0.0064568), wk = 0.0033670 k( 49) = ( 0.5000000 0.0129136 -0.0129136), wk = 0.0033670 k( 50) = ( 0.5000000 0.0193704 -0.0193704), wk = 0.0033670 k( 51) = ( 0.5000000 0.0258272 -0.0258272), wk = 0.0033670 k( 52) = ( 0.5000000 0.0322840 -0.0322840), wk = 0.0033670 k( 53) = ( 0.5000000 0.0387408 -0.0387408), wk = 0.0033670 k( 54) = ( 0.5000000 0.0451975 -0.0451976), wk = 0.0033670 k( 55) = ( 0.5000000 0.0516543 -0.0516543), wk = 0.0033670 k( 56) = ( 0.5000000 0.0581111 -0.0581111), wk = 0.0033670 k( 57) = ( 0.5000000 0.0645679 -0.0645679), wk = 0.0033670 k( 58) = ( 0.5000000 0.0710247 -0.0710247), wk = 0.0033670 k( 59) = ( 0.5000000 0.0774815 -0.0774815), wk = 0.0033670 k( 60) = ( 0.5000000 0.0839383 -0.0839383), wk = 0.0033670 k( 61) = ( 0.5000000 0.0903951 -0.0903951), wk = 0.0033670 k( 62) = ( 0.5000000 0.0968519 -0.0968519), wk = 0.0033670 k( 63) = ( 0.5000000 0.1033087 -0.1033087), wk = 0.0033670 k( 64) = ( 0.5000000 0.1097655 -0.1097655), wk = 0.0033670 k( 65) = ( 0.5000000 0.1162223 -0.1162223), wk = 0.0033670 k( 66) = ( 0.5000000 0.1226791 -0.1226791), wk = 0.0033670 k( 67) = ( 0.5000000 0.1291358 -0.1291359), wk = 0.0033670 k( 68) = ( 0.5000000 0.1355926 -0.1355927), wk = 0.0033670 k( 69) = ( 0.5000000 0.1420494 -0.1420494), wk = 0.0033670 k( 70) = ( 0.5000000 0.1485062 -0.1485062), wk = 0.0033670 k( 71) = ( 0.5000000 0.1549630 -0.1549630), wk = 0.0033670 k( 72) = ( 0.5000000 0.1614198 -0.1614198), wk = 0.0033670 k( 73) = ( 0.5000000 0.1678766 -0.1678766), wk = 0.0033670 k( 74) = ( 0.5000000 0.1743334 -0.1743334), wk = 0.0033670 k( 75) = ( 0.5000000 0.1807902 -0.1807902), wk = 0.0033670 k( 76) = ( 0.5000000 0.1872470 -0.1872470), wk = 0.0033670 k( 77) = ( 0.8127530 0.5000000 0.1872470), wk = 0.0033670 k( 78) = ( 0.8062373 0.5000000 0.1937627), wk = 0.0033670 k( 79) = ( 0.7997216 0.5000000 0.2002784), wk = 0.0033670 k( 80) = ( 0.7932060 0.5000000 0.2067940), wk = 0.0033670 k( 81) = ( 0.7866903 0.5000000 0.2133097), wk = 0.0033670 k( 82) = ( 0.7801746 0.5000000 0.2198254), wk = 0.0033670 k( 83) = ( 0.7736589 0.5000000 0.2263411), wk = 0.0033670 k( 84) = ( 0.7671432 0.5000000 0.2328568), wk = 0.0033670 k( 85) = ( 0.7606275 0.5000000 0.2393725), wk = 0.0033670 k( 86) = ( 0.7541118 0.5000000 0.2458882), wk = 0.0033670 k( 87) = ( 0.7475961 0.5000000 0.2524039), wk = 0.0033670 k( 88) = ( 0.7410805 0.5000000 0.2589195), wk = 0.0033670 k( 89) = ( 0.7345648 0.5000000 0.2654352), wk = 0.0033670 k( 90) = ( 0.7280491 0.5000000 0.2719509), wk = 0.0033670 k( 91) = ( 0.7215334 0.5000000 0.2784666), wk = 0.0033670 k( 92) = ( 0.7150177 0.5000000 0.2849823), wk = 0.0033670 k( 93) = ( 0.7085020 0.5000000 0.2914980), wk = 0.0033670 k( 94) = ( 0.7019863 0.5000000 0.2980137), wk = 0.0033670 k( 95) = ( 0.6954706 0.5000000 0.3045294), wk = 0.0033670 k( 96) = ( 0.6889549 0.5000000 0.3110451), wk = 0.0033670 k( 97) = ( 0.6824393 0.5000000 0.3175607), wk = 0.0033670 k( 98) = ( 0.6759236 0.5000000 0.3240764), wk = 0.0033670 k( 99) = ( 0.6694079 0.5000000 0.3305921), wk = 0.0033670 k( 100) = ( 0.6628922 0.5000000 0.3371078), wk = 0.0033670 k( 101) = ( 0.6563765 0.5000000 0.3436235), wk = 0.0033670 k( 102) = ( 0.6498608 0.5000000 0.3501392), wk = 0.0033670 k( 103) = ( 0.6433451 0.5000000 0.3566549), wk = 0.0033670 k( 104) = ( 0.6368294 0.5000000 0.3631706), wk = 0.0033670 k( 105) = ( 0.6303138 0.5000000 0.3696862), wk = 0.0033670 k( 106) = ( 0.6237981 0.5000000 0.3762019), wk = 0.0033670 k( 107) = ( 0.6172824 0.5000000 0.3827176), wk = 0.0033670 k( 108) = ( 0.6107667 0.5000000 0.3892333), wk = 0.0033670 k( 109) = ( 0.6042510 0.5000000 0.3957490), wk = 0.0033670 k( 110) = ( 0.5977353 0.5000000 0.4022647), wk = 0.0033670 k( 111) = ( 0.5912196 0.5000000 0.4087804), wk = 0.0033670 k( 112) = ( 0.5847039 0.5000000 0.4152961), wk = 0.0033670 k( 113) = ( 0.5781882 0.5000000 0.4218117), wk = 0.0033670 k( 114) = ( 0.5716726 0.5000000 0.4283274), wk = 0.0033670 k( 115) = ( 0.5651569 0.5000000 0.4348431), wk = 0.0033670 k( 116) = ( 0.5586412 0.5000000 0.4413588), wk = 0.0033670 k( 117) = ( 0.5521255 0.5000000 0.4478745), wk = 0.0033670 k( 118) = ( 0.5456098 0.5000000 0.4543902), wk = 0.0033670 k( 119) = ( 0.5390941 0.5000000 0.4609059), wk = 0.0033670 k( 120) = ( 0.5325784 0.5000000 0.4674216), wk = 0.0033670 k( 121) = ( 0.5260628 0.5000000 0.4739372), wk = 0.0033670 k( 122) = ( 0.5195471 0.5000000 0.4804529), wk = 0.0033670 k( 123) = ( 0.5130314 0.5000000 0.4869686), wk = 0.0033670 k( 124) = ( 0.5065157 0.5000000 0.4934843), wk = 0.0033670 k( 125) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033670 k( 126) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033670 k( 127) = ( 0.4791667 0.4791667 0.4791667), wk = 0.0033670 k( 128) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0033670 k( 129) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0033670 k( 130) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0033670 k( 131) = ( 0.3958333 0.3958333 0.3958333), wk = 0.0033670 k( 132) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0033670 k( 133) = ( 0.3541667 0.3541667 0.3541667), wk = 0.0033670 k( 134) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0033670 k( 135) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0033670 k( 136) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0033670 k( 137) = ( 0.2708333 0.2708333 0.2708333), wk = 0.0033670 k( 138) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0033670 k( 139) = ( 0.2291667 0.2291667 0.2291667), wk = 0.0033670 k( 140) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0033670 k( 141) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0033670 k( 142) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0033670 k( 143) = ( 0.1458333 0.1458333 0.1458333), wk = 0.0033670 k( 144) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0033670 k( 145) = ( 0.1041667 0.1041667 0.1041667), wk = 0.0033670 k( 146) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0033670 k( 147) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0033670 k( 148) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0033670 k( 149) = ( 0.0208333 0.0208333 0.0208333), wk = 0.0033670 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 152) = ( 0.0066081 -0.0000000 -0.0066081), wk = 0.0033670 k( 153) = ( 0.0132163 -0.0000000 -0.0132163), wk = 0.0033670 k( 154) = ( 0.0198244 -0.0000000 -0.0198244), wk = 0.0033670 k( 155) = ( 0.0264326 -0.0000000 -0.0264326), wk = 0.0033670 k( 156) = ( 0.0330407 -0.0000000 -0.0330407), wk = 0.0033670 k( 157) = ( 0.0396489 -0.0000000 -0.0396489), wk = 0.0033670 k( 158) = ( 0.0462570 -0.0000000 -0.0462570), wk = 0.0033670 k( 159) = ( 0.0528651 -0.0000000 -0.0528651), wk = 0.0033670 k( 160) = ( 0.0594733 -0.0000000 -0.0594733), wk = 0.0033670 k( 161) = ( 0.0660814 -0.0000000 -0.0660814), wk = 0.0033670 k( 162) = ( 0.0726896 -0.0000000 -0.0726896), wk = 0.0033670 k( 163) = ( 0.0792977 -0.0000000 -0.0792977), wk = 0.0033670 k( 164) = ( 0.0859059 -0.0000000 -0.0859059), wk = 0.0033670 k( 165) = ( 0.0925140 -0.0000000 -0.0925140), wk = 0.0033670 k( 166) = ( 0.0991222 -0.0000000 -0.0991222), wk = 0.0033670 k( 167) = ( 0.1057303 -0.0000000 -0.1057303), wk = 0.0033670 k( 168) = ( 0.1123385 -0.0000000 -0.1123385), wk = 0.0033670 k( 169) = ( 0.1189466 -0.0000000 -0.1189466), wk = 0.0033670 k( 170) = ( 0.1255547 -0.0000000 -0.1255547), wk = 0.0033670 k( 171) = ( 0.1321629 -0.0000000 -0.1321629), wk = 0.0033670 k( 172) = ( 0.1387710 -0.0000000 -0.1387710), wk = 0.0033670 k( 173) = ( 0.1453792 -0.0000000 -0.1453792), wk = 0.0033670 k( 174) = ( 0.1519873 -0.0000000 -0.1519873), wk = 0.0033670 k( 175) = ( 0.1585955 -0.0000000 -0.1585955), wk = 0.0033670 k( 176) = ( 0.1652036 -0.0000000 -0.1652036), wk = 0.0033670 k( 177) = ( 0.1718118 -0.0000000 -0.1718117), wk = 0.0033670 k( 178) = ( 0.1784199 -0.0000000 -0.1784199), wk = 0.0033670 k( 179) = ( 0.1850280 -0.0000000 -0.1850280), wk = 0.0033670 k( 180) = ( 0.1916362 -0.0000000 -0.1916362), wk = 0.0033670 k( 181) = ( 0.1982443 -0.0000000 -0.1982443), wk = 0.0033670 k( 182) = ( 0.2048525 -0.0000000 -0.2048525), wk = 0.0033670 k( 183) = ( 0.2114606 -0.0000000 -0.2114606), wk = 0.0033670 k( 184) = ( 0.2180688 -0.0000000 -0.2180688), wk = 0.0033670 k( 185) = ( 0.2246769 -0.0000000 -0.2246769), wk = 0.0033670 k( 186) = ( 0.2312850 -0.0000000 -0.2312850), wk = 0.0033670 k( 187) = ( 0.2378932 -0.0000000 -0.2378932), wk = 0.0033670 k( 188) = ( 0.2445013 -0.0000000 -0.2445013), wk = 0.0033670 k( 189) = ( 0.2511095 -0.0000000 -0.2511095), wk = 0.0033670 k( 190) = ( 0.2577176 -0.0000000 -0.2577176), wk = 0.0033670 k( 191) = ( 0.2643258 -0.0000000 -0.2643258), wk = 0.0033670 k( 192) = ( 0.2709339 -0.0000000 -0.2709339), wk = 0.0033670 k( 193) = ( 0.2775420 -0.0000000 -0.2775420), wk = 0.0033670 k( 194) = ( 0.2841502 -0.0000000 -0.2841502), wk = 0.0033670 k( 195) = ( 0.2907583 -0.0000000 -0.2907583), wk = 0.0033670 k( 196) = ( 0.2973665 -0.0000000 -0.2973665), wk = 0.0033670 k( 197) = ( 0.3039746 -0.0000000 -0.3039746), wk = 0.0033670 k( 198) = ( 0.3105828 -0.0000000 -0.3105828), wk = 0.0033670 k( 199) = ( 0.3171909 -0.0000000 -0.3171909), wk = 0.0033670 k( 200) = ( 0.3237991 -0.0000000 -0.3237991), wk = 0.0033670 k( 201) = ( 0.3304072 -0.0000000 -0.3304072), wk = 0.0033670 k( 202) = ( 0.3370153 -0.0000000 -0.3370154), wk = 0.0033670 k( 203) = ( 0.3436235 0.0000000 -0.3436235), wk = 0.0033670 k( 204) = ( 0.6563765 0.3436235 -0.0000000), wk = 0.0033670 k( 205) = ( 0.6498608 0.3501392 -0.0000000), wk = 0.0033670 k( 206) = ( 0.6433451 0.3566549 -0.0000000), wk = 0.0033670 k( 207) = ( 0.6368294 0.3631706 -0.0000000), wk = 0.0033670 k( 208) = ( 0.6303138 0.3696862 -0.0000000), wk = 0.0033670 k( 209) = ( 0.6237981 0.3762019 0.0000000), wk = 0.0033670 k( 210) = ( 0.6172824 0.3827176 -0.0000000), wk = 0.0033670 k( 211) = ( 0.6107667 0.3892333 -0.0000000), wk = 0.0033670 k( 212) = ( 0.6042510 0.3957490 -0.0000000), wk = 0.0033670 k( 213) = ( 0.5977353 0.4022647 -0.0000000), wk = 0.0033670 k( 214) = ( 0.5912196 0.4087804 -0.0000000), wk = 0.0033670 k( 215) = ( 0.5847039 0.4152961 -0.0000000), wk = 0.0033670 k( 216) = ( 0.5781882 0.4218117 -0.0000000), wk = 0.0033670 k( 217) = ( 0.5716726 0.4283274 -0.0000000), wk = 0.0033670 k( 218) = ( 0.5651569 0.4348431 -0.0000000), wk = 0.0033670 k( 219) = ( 0.5586412 0.4413588 -0.0000000), wk = 0.0033670 k( 220) = ( 0.5521255 0.4478745 0.0000000), wk = 0.0033670 k( 221) = ( 0.5456098 0.4543902 -0.0000000), wk = 0.0033670 k( 222) = ( 0.5390941 0.4609059 -0.0000000), wk = 0.0033670 k( 223) = ( 0.5325784 0.4674216 -0.0000000), wk = 0.0033670 k( 224) = ( 0.5260628 0.4739372 -0.0000000), wk = 0.0033670 k( 225) = ( 0.5195471 0.4804529 0.0000000), wk = 0.0033670 k( 226) = ( 0.5130314 0.4869686 -0.0000000), wk = 0.0033670 k( 227) = ( 0.5065157 0.4934843 -0.0000000), wk = 0.0033670 k( 228) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033670 k( 229) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033670 k( 230) = ( 0.5173752 0.5173752 0.0208052), wk = 0.0033670 k( 231) = ( 0.5347503 0.5347503 0.0416104), wk = 0.0033670 k( 232) = ( 0.5521255 0.5521255 0.0624157), wk = 0.0033670 k( 233) = ( 0.5695007 0.5695007 0.0832209), wk = 0.0033670 k( 234) = ( 0.5868758 0.5868758 0.1040261), wk = 0.0033670 k( 235) = ( 0.6042510 0.6042510 0.1248313), wk = 0.0033670 k( 236) = ( 0.6216262 0.6216262 0.1456366), wk = 0.0033670 k( 237) = ( 0.6390013 0.6390013 0.1664418), wk = 0.0033670 k( 238) = ( 0.6563765 0.6563765 0.1872470), wk = 0.0033670 k( 239) = ( 0.6563765 0.6563765 0.1872470), wk = 0.0033670 k( 240) = ( 0.6525624 0.6525624 0.1948751), wk = 0.0033670 k( 241) = ( 0.6487484 0.6487484 0.2025032), wk = 0.0033670 k( 242) = ( 0.6449343 0.6449343 0.2101313), wk = 0.0033670 k( 243) = ( 0.6411203 0.6411203 0.2177595), wk = 0.0033670 k( 244) = ( 0.6373062 0.6373062 0.2253876), wk = 0.0033670 k( 245) = ( 0.6334921 0.6334921 0.2330157), wk = 0.0033670 k( 246) = ( 0.6296781 0.6296781 0.2406438), wk = 0.0033670 k( 247) = ( 0.6258640 0.6258640 0.2482720), wk = 0.0033670 k( 248) = ( 0.6220500 0.6220500 0.2559001), wk = 0.0033670 k( 249) = ( 0.6182359 0.6182359 0.2635282), wk = 0.0033670 k( 250) = ( 0.6144218 0.6144218 0.2711563), wk = 0.0033670 k( 251) = ( 0.6106078 0.6106078 0.2787845), wk = 0.0033670 k( 252) = ( 0.6067937 0.6067937 0.2864126), wk = 0.0033670 k( 253) = ( 0.6029796 0.6029796 0.2940407), wk = 0.0033670 k( 254) = ( 0.5991656 0.5991656 0.3016688), wk = 0.0033670 k( 255) = ( 0.5953515 0.5953515 0.3092969), wk = 0.0033670 k( 256) = ( 0.5915375 0.5915375 0.3169251), wk = 0.0033670 k( 257) = ( 0.5877234 0.5877234 0.3245532), wk = 0.0033670 k( 258) = ( 0.5839093 0.5839093 0.3321813), wk = 0.0033670 k( 259) = ( 0.5800953 0.5800953 0.3398094), wk = 0.0033670 k( 260) = ( 0.5762812 0.5762812 0.3474376), wk = 0.0033670 k( 261) = ( 0.5724672 0.5724672 0.3550657), wk = 0.0033670 k( 262) = ( 0.5686531 0.5686531 0.3626938), wk = 0.0033670 k( 263) = ( 0.5648390 0.5648390 0.3703219), wk = 0.0033670 k( 264) = ( 0.5610250 0.5610250 0.3779500), wk = 0.0033670 k( 265) = ( 0.5572109 0.5572109 0.3855782), wk = 0.0033670 k( 266) = ( 0.5533969 0.5533969 0.3932063), wk = 0.0033670 k( 267) = ( 0.5495828 0.5495828 0.4008344), wk = 0.0033670 k( 268) = ( 0.5457687 0.5457687 0.4084625), wk = 0.0033670 k( 269) = ( 0.5419547 0.5419547 0.4160907), wk = 0.0033670 k( 270) = ( 0.5381406 0.5381406 0.4237188), wk = 0.0033670 k( 271) = ( 0.5343265 0.5343265 0.4313469), wk = 0.0033670 k( 272) = ( 0.5305125 0.5305125 0.4389750), wk = 0.0033670 k( 273) = ( 0.5266984 0.5266984 0.4466031), wk = 0.0033670 k( 274) = ( 0.5228844 0.5228844 0.4542313), wk = 0.0033670 k( 275) = ( 0.5190703 0.5190703 0.4618594), wk = 0.0033670 k( 276) = ( 0.5152562 0.5152562 0.4694875), wk = 0.0033670 k( 277) = ( 0.5114422 0.5114422 0.4771156), wk = 0.0033670 k( 278) = ( 0.5076281 0.5076281 0.4847438), wk = 0.0033670 k( 279) = ( 0.5038141 0.5038141 0.4923719), wk = 0.0033670 k( 280) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033670 k( 281) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0033670 k( 282) = ( 0.5195471 0.0214765 0.0214765), wk = 0.0033670 k( 283) = ( 0.5390941 0.0429529 0.0429529), wk = 0.0033670 k( 284) = ( 0.5586412 0.0644294 0.0644294), wk = 0.0033670 k( 285) = ( 0.5781882 0.0859059 0.0859059), wk = 0.0033670 k( 286) = ( 0.5977353 0.1073823 0.1073823), wk = 0.0033670 k( 287) = ( 0.6172824 0.1288588 0.1288588), wk = 0.0033670 k( 288) = ( 0.6368294 0.1503353 0.1503353), wk = 0.0033670 k( 289) = ( 0.6563765 0.1718117 0.1718118), wk = 0.0033670 k( 290) = ( 0.6759236 0.1932882 0.1932882), wk = 0.0033670 k( 291) = ( 0.6954706 0.2147647 0.2147647), wk = 0.0033670 k( 292) = ( 0.7150177 0.2362411 0.2362411), wk = 0.0033670 k( 293) = ( 0.7345648 0.2577176 0.2577176), wk = 0.0033670 k( 294) = ( 0.7541118 0.2791941 0.2791941), wk = 0.0033670 k( 295) = ( 0.7736589 0.3006706 0.3006706), wk = 0.0033670 k( 296) = ( 0.7932060 0.3221470 0.3221470), wk = 0.0033670 k( 297) = ( 0.8127530 0.3436235 0.3436235), wk = 0.0033670 Dense grid: 42519 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 28915 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 102, 44) NL pseudopotentials 0.11 Mb ( 51, 136) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.00 Mb ( 591) G-vector shells 0.00 Mb ( 555) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.27 Mb ( 102, 176) Each subspace H/S matrix 0.01 Mb ( 29, 29) Each matrix 0.18 Mb ( 136, 2, 44) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./CuI.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 3.8 secs Computing kpt #: 2 total cpu time spent up to now is 4.5 secs Computing kpt #: 3 total cpu time spent up to now is 5.0 secs Computing kpt #: 4 total cpu time spent up to now is 5.5 secs Computing kpt #: 5 total cpu time spent up to now is 6.1 secs Computing kpt #: 6 total cpu time spent up to now is 6.6 secs Computing kpt #: 7 total cpu time spent up to now is 7.1 secs Computing kpt #: 8 total cpu time spent up to now is 7.7 secs Computing kpt #: 9 total cpu time spent up to now is 8.3 secs Computing kpt #: 10 total cpu time spent up to now is 8.8 secs Computing kpt #: 11 total cpu time spent up to now is 9.4 secs Computing kpt #: 12 total cpu time spent up to now is 9.9 secs Computing kpt #: 13 total cpu time spent up to now is 10.5 secs Computing kpt #: 14 total cpu time spent up to now is 11.0 secs Computing kpt #: 15 total cpu time spent up to now is 11.6 secs Computing kpt #: 16 total cpu time spent up to now is 12.2 secs Computing kpt #: 17 total cpu time spent up to now is 12.8 secs Computing kpt #: 18 total cpu time spent up to now is 13.4 secs Computing kpt #: 19 total cpu time spent up to now is 14.0 secs Computing kpt #: 20 total cpu time spent up to now is 14.6 secs Computing kpt #: 21 total cpu time spent up to now is 15.2 secs Computing kpt #: 22 total cpu time spent up to now is 15.8 secs Computing kpt #: 23 total cpu time spent up to now is 16.4 secs Computing kpt #: 24 total cpu time spent up to now is 17.0 secs Computing kpt #: 25 total cpu time spent up to now is 17.7 secs Computing kpt #: 26 total cpu time spent up to now is 18.3 secs Computing kpt #: 27 total cpu time spent up to now is 18.9 secs Computing kpt #: 28 total cpu time spent up to now is 19.6 secs Computing kpt #: 29 total cpu time spent up to now is 20.2 secs Computing kpt #: 30 total cpu time spent up to now is 20.9 secs Computing kpt #: 31 total cpu time spent up to now is 21.5 secs Computing kpt #: 32 total cpu time spent up to now is 22.1 secs Computing kpt #: 33 total cpu time spent up to now is 22.7 secs Computing kpt #: 34 total cpu time spent up to now is 23.3 secs Computing kpt #: 35 total cpu time spent up to now is 23.8 secs Computing kpt #: 36 total cpu time spent up to now is 24.4 secs Computing kpt #: 37 total cpu time spent up to now is 25.0 secs Computing kpt #: 38 total cpu time spent up to now is 25.6 secs Computing kpt #: 39 total cpu time spent up to now is 26.2 secs Computing kpt #: 40 total cpu time spent up to now is 26.8 secs Computing kpt #: 41 total cpu time spent up to now is 27.4 secs Computing kpt #: 42 total cpu time spent up to now is 28.0 secs Computing kpt #: 43 total cpu time spent up to now is 28.6 secs Computing kpt #: 44 total cpu time spent up to now is 29.2 secs Computing kpt #: 45 total cpu time spent up to now is 29.8 secs Computing kpt #: 46 total cpu time spent up to now is 30.4 secs Computing kpt #: 47 total cpu time spent up to now is 31.0 secs Computing kpt #: 48 total cpu time spent up to now is 31.6 secs Computing kpt #: 49 total cpu time spent up to now is 32.2 secs Computing kpt #: 50 total cpu time spent up to now is 32.8 secs Computing kpt #: 51 total cpu time spent up to now is 33.4 secs Computing kpt #: 52 total cpu time spent up to now is 34.0 secs Computing kpt #: 53 total cpu time spent up to now is 34.6 secs Computing kpt #: 54 total cpu time spent up to now is 35.2 secs Computing kpt #: 55 total cpu time spent up to now is 35.8 secs Computing kpt #: 56 total cpu time spent up to now is 36.4 secs Computing kpt #: 57 total cpu time spent up to now is 37.1 secs Computing kpt #: 58 total cpu time spent up to now is 37.6 secs Computing kpt #: 59 total cpu time spent up to now is 38.2 secs Computing kpt #: 60 total cpu time spent up to now is 38.8 secs Computing kpt #: 61 total cpu time spent up to now is 39.4 secs Computing kpt #: 62 total cpu time spent up to now is 40.0 secs Computing kpt #: 63 total cpu time spent up to now is 40.6 secs Computing kpt #: 64 total cpu time spent up to now is 41.2 secs Computing kpt #: 65 total cpu time spent up to now is 41.8 secs Computing kpt #: 66 total cpu time spent up to now is 42.4 secs Computing kpt #: 67 total cpu time spent up to now is 43.0 secs Computing kpt #: 68 total cpu time spent up to now is 43.7 secs Computing kpt #: 69 total cpu time spent up to now is 44.3 secs Computing kpt #: 70 total cpu time spent up to now is 44.9 secs Computing kpt #: 71 total cpu time spent up to now is 45.6 secs Computing kpt #: 72 total cpu time spent up to now is 46.2 secs Computing kpt #: 73 total cpu time spent up to now is 47.1 secs Computing kpt #: 74 total cpu time spent up to now is 47.9 secs Computing kpt #: 75 total cpu time spent up to now is 48.6 secs Computing kpt #: 76 total cpu time spent up to now is 49.2 secs Computing kpt #: 77 total cpu time spent up to now is 49.8 secs Computing kpt #: 78 total cpu time spent up to now is 50.4 secs Computing kpt #: 79 total cpu time spent up to now is 51.0 secs Computing kpt #: 80 total cpu time spent up to now is 51.5 secs Computing kpt #: 81 total cpu time spent up to now is 52.0 secs Computing kpt #: 82 total cpu time spent up to now is 52.7 secs Computing kpt #: 83 total cpu time spent up to now is 53.4 secs Computing kpt #: 84 total cpu time spent up to now is 54.2 secs Computing kpt #: 85 total cpu time spent up to now is 54.7 secs Computing kpt #: 86 total cpu time spent up to now is 55.3 secs Computing kpt #: 87 total cpu time spent up to now is 55.8 secs Computing kpt #: 88 total cpu time spent up to now is 56.4 secs Computing kpt #: 89 total cpu time spent up to now is 56.9 secs Computing kpt #: 90 total cpu time spent up to now is 57.4 secs Computing kpt #: 91 total cpu time spent up to now is 58.0 secs Computing kpt #: 92 total cpu time spent up to now is 58.5 secs Computing kpt #: 93 total cpu time spent up to now is 59.1 secs Computing kpt #: 94 total cpu time spent up to now is 59.6 secs Computing kpt #: 95 total cpu time spent up to now is 60.2 secs Computing kpt #: 96 total cpu time spent up to now is 60.7 secs Computing kpt #: 97 total cpu time spent up to now is 61.3 secs Computing kpt #: 98 total cpu time spent up to now is 61.8 secs Computing kpt #: 99 total cpu time spent up to now is 62.4 secs Computing kpt #: 100 total cpu time spent up to now is 63.0 secs Computing kpt #: 101 total cpu time spent up to now is 63.5 secs Computing kpt #: 102 total cpu time spent up to now is 64.1 secs Computing kpt #: 103 total cpu time spent up to now is 64.7 secs Computing kpt #: 104 total cpu time spent up to now is 65.2 secs Computing kpt #: 105 total cpu time spent up to now is 65.8 secs Computing kpt #: 106 total cpu time spent up to now is 66.4 secs Computing kpt #: 107 total cpu time spent up to now is 67.0 secs Computing kpt #: 108 total cpu time spent up to now is 67.6 secs Computing kpt #: 109 total cpu time spent up to now is 68.2 secs Computing kpt #: 110 total cpu time spent up to now is 68.7 secs Computing kpt #: 111 total cpu time spent up to now is 69.3 secs Computing kpt #: 112 total cpu time spent up to now is 69.8 secs Computing kpt #: 113 total cpu time spent up to now is 70.4 secs Computing kpt #: 114 total cpu time spent up to now is 71.0 secs Computing kpt #: 115 total cpu time spent up to now is 71.6 secs Computing kpt #: 116 total cpu time spent up to now is 72.1 secs Computing kpt #: 117 total cpu time spent up to now is 72.7 secs Computing kpt #: 118 total cpu time spent up to now is 73.3 secs Computing kpt #: 119 total cpu time spent up to now is 73.8 secs Computing kpt #: 120 total cpu time spent up to now is 74.4 secs Computing kpt #: 121 total cpu time spent up to now is 75.0 secs Computing kpt #: 122 total cpu time spent up to now is 75.6 secs Computing kpt #: 123 total cpu time spent up to now is 76.2 secs Computing kpt #: 124 total cpu time spent up to now is 76.8 secs Computing kpt #: 125 total cpu time spent up to now is 77.4 secs Computing kpt #: 126 total cpu time spent up to now is 78.0 secs Computing kpt #: 127 total cpu time spent up to now is 78.5 secs Computing kpt #: 128 total cpu time spent up to now is 79.1 secs Computing kpt #: 129 total cpu time spent up to now is 79.6 secs Computing kpt #: 130 total cpu time spent up to now is 80.2 secs Computing kpt #: 131 total cpu time spent up to now is 80.8 secs Computing kpt #: 132 total cpu time spent up to now is 81.4 secs Computing kpt #: 133 total cpu time spent up to now is 81.9 secs Computing kpt #: 134 total cpu time spent up to now is 82.5 secs Computing kpt #: 135 total cpu time spent up to now is 83.0 secs Computing kpt #: 136 total cpu time spent up to now is 83.6 secs Computing kpt #: 137 total cpu time spent up to now is 84.2 secs Computing kpt #: 138 total cpu time spent up to now is 84.8 secs Computing kpt #: 139 total cpu time spent up to now is 85.4 secs Computing kpt #: 140 total cpu time spent up to now is 86.0 secs Computing kpt #: 141 total cpu time spent up to now is 86.6 secs Computing kpt #: 142 total cpu time spent up to now is 87.1 secs Computing kpt #: 143 total cpu time spent up to now is 87.7 secs Computing kpt #: 144 total cpu time spent up to now is 88.3 secs Computing kpt #: 145 total cpu time spent up to now is 88.8 secs Computing kpt #: 146 total cpu time spent up to now is 89.4 secs Computing kpt #: 147 total cpu time spent up to now is 90.0 secs Computing kpt #: 148 total cpu time spent up to now is 90.5 secs Computing kpt #: 149 total cpu time spent up to now is 91.0 secs Computing kpt #: 150 total cpu time spent up to now is 91.5 secs Computing kpt #: 151 total cpu time spent up to now is 92.0 secs Computing kpt #: 152 total cpu time spent up to now is 92.6 secs Computing kpt #: 153 total cpu time spent up to now is 93.1 secs Computing kpt #: 154 total cpu time spent up to now is 93.6 secs Computing kpt #: 155 total cpu time spent up to now is 94.2 secs Computing kpt #: 156 total cpu time spent up to now is 94.7 secs Computing kpt #: 157 total cpu time spent up to now is 95.2 secs Computing kpt #: 158 total cpu time spent up to now is 95.8 secs Computing kpt #: 159 total cpu time spent up to now is 96.3 secs Computing kpt #: 160 total cpu time spent up to now is 96.9 secs Computing kpt #: 161 total cpu time spent up to now is 97.4 secs Computing kpt #: 162 total cpu time spent up to now is 98.0 secs Computing kpt #: 163 total cpu time spent up to now is 98.6 secs Computing kpt #: 164 total cpu time spent up to now is 99.1 secs Computing kpt #: 165 total cpu time spent up to now is 99.6 secs Computing kpt #: 166 total cpu time spent up to now is 100.2 secs Computing kpt #: 167 total cpu time spent up to now is 100.8 secs Computing kpt #: 168 total cpu time spent up to now is 101.4 secs Computing kpt #: 169 total cpu time spent up to now is 102.0 secs Computing kpt #: 170 total cpu time spent up to now is 102.6 secs Computing kpt #: 171 total cpu time spent up to now is 103.2 secs Computing kpt #: 172 total cpu time spent up to now is 103.7 secs Computing kpt #: 173 total cpu time spent up to now is 104.3 secs Computing kpt #: 174 total cpu time spent up to now is 105.0 secs Computing kpt #: 175 total cpu time spent up to now is 105.6 secs Computing kpt #: 176 total cpu time spent up to now is 106.3 secs Computing kpt #: 177 total cpu time spent up to now is 106.9 secs Computing kpt #: 178 total cpu time spent up to now is 107.5 secs Computing kpt #: 179 total cpu time spent up to now is 108.1 secs Computing kpt #: 180 total cpu time spent up to now is 108.6 secs Computing kpt #: 181 total cpu time spent up to now is 109.2 secs Computing kpt #: 182 total cpu time spent up to now is 109.8 secs Computing kpt #: 183 total cpu time spent up to now is 110.4 secs Computing kpt #: 184 total cpu time spent up to now is 111.0 secs Computing kpt #: 185 total cpu time spent up to now is 111.5 secs Computing kpt #: 186 total cpu time spent up to now is 112.1 secs Computing kpt #: 187 total cpu time spent up to now is 112.6 secs Computing kpt #: 188 total cpu time spent up to now is 113.2 secs Computing kpt #: 189 total cpu time spent up to now is 113.8 secs Computing kpt #: 190 total cpu time spent up to now is 114.4 secs Computing kpt #: 191 total cpu time spent up to now is 114.9 secs Computing kpt #: 192 total cpu time spent up to now is 115.5 secs Computing kpt #: 193 total cpu time spent up to now is 116.0 secs Computing kpt #: 194 total cpu time spent up to now is 116.6 secs Computing kpt #: 195 total cpu time spent up to now is 117.2 secs Computing kpt #: 196 total cpu time spent up to now is 117.8 secs Computing kpt #: 197 total cpu time spent up to now is 118.5 secs Computing kpt #: 198 total cpu time spent up to now is 119.1 secs Computing kpt #: 199 total cpu time spent up to now is 119.8 secs Computing kpt #: 200 total cpu time spent up to now is 120.4 secs Computing kpt #: 201 total cpu time spent up to now is 121.0 secs Computing kpt #: 202 total cpu time spent up to now is 121.6 secs Computing kpt #: 203 total cpu time spent up to now is 122.2 secs Computing kpt #: 204 total cpu time spent up to now is 122.8 secs Computing kpt #: 205 total cpu time spent up to now is 123.5 secs Computing kpt #: 206 total cpu time spent up to now is 124.1 secs Computing kpt #: 207 total cpu time spent up to now is 124.7 secs Computing kpt #: 208 total cpu time spent up to now is 125.3 secs Computing kpt #: 209 total cpu time spent up to now is 125.9 secs Computing kpt #: 210 total cpu time spent up to now is 126.5 secs Computing kpt #: 211 total cpu time spent up to now is 127.2 secs Computing kpt #: 212 total cpu time spent up to now is 127.9 secs Computing kpt #: 213 total cpu time spent up to now is 128.5 secs Computing kpt #: 214 total cpu time spent up to now is 129.1 secs Computing kpt #: 215 total cpu time spent up to now is 129.7 secs Computing kpt #: 216 total cpu time spent up to now is 130.3 secs Computing kpt #: 217 total cpu time spent up to now is 130.9 secs Computing kpt #: 218 total cpu time spent up to now is 131.5 secs Computing kpt #: 219 total cpu time spent up to now is 132.0 secs Computing kpt #: 220 total cpu time spent up to now is 132.6 secs Computing kpt #: 221 total cpu time spent up to now is 133.2 secs Computing kpt #: 222 total cpu time spent up to now is 133.8 secs Computing kpt #: 223 total cpu time spent up to now is 134.4 secs Computing kpt #: 224 total cpu time spent up to now is 135.0 secs Computing kpt #: 225 total cpu time spent up to now is 135.5 secs Computing kpt #: 226 total cpu time spent up to now is 136.1 secs Computing kpt #: 227 total cpu time spent up to now is 136.7 secs Computing kpt #: 228 total cpu time spent up to now is 137.3 secs Computing kpt #: 229 total cpu time spent up to now is 137.9 secs Computing kpt #: 230 total cpu time spent up to now is 138.4 secs Computing kpt #: 231 total cpu time spent up to now is 139.0 secs Computing kpt #: 232 total cpu time spent up to now is 139.6 secs Computing kpt #: 233 total cpu time spent up to now is 140.2 secs Computing kpt #: 234 total cpu time spent up to now is 140.9 secs Computing kpt #: 235 total cpu time spent up to now is 141.5 secs Computing kpt #: 236 total cpu time spent up to now is 142.1 secs Computing kpt #: 237 total cpu time spent up to now is 142.7 secs Computing kpt #: 238 total cpu time spent up to now is 143.3 secs Computing kpt #: 239 total cpu time spent up to now is 143.9 secs Computing kpt #: 240 total cpu time spent up to now is 144.5 secs Computing kpt #: 241 total cpu time spent up to now is 145.1 secs Computing kpt #: 242 total cpu time spent up to now is 145.7 secs Computing kpt #: 243 total cpu time spent up to now is 146.3 secs Computing kpt #: 244 total cpu time spent up to now is 146.9 secs Computing kpt #: 245 total cpu time spent up to now is 147.5 secs Computing kpt #: 246 total cpu time spent up to now is 148.1 secs Computing kpt #: 247 total cpu time spent up to now is 148.8 secs Computing kpt #: 248 total cpu time spent up to now is 149.4 secs Computing kpt #: 249 total cpu time spent up to now is 150.1 secs Computing kpt #: 250 total cpu time spent up to now is 150.8 secs Computing kpt #: 251 total cpu time spent up to now is 151.4 secs Computing kpt #: 252 total cpu time spent up to now is 152.1 secs Computing kpt #: 253 total cpu time spent up to now is 152.7 secs Computing kpt #: 254 total cpu time spent up to now is 153.3 secs Computing kpt #: 255 total cpu time spent up to now is 153.9 secs Computing kpt #: 256 total cpu time spent up to now is 154.5 secs Computing kpt #: 257 total cpu time spent up to now is 155.0 secs Computing kpt #: 258 total cpu time spent up to now is 155.6 secs Computing kpt #: 259 total cpu time spent up to now is 156.2 secs Computing kpt #: 260 total cpu time spent up to now is 156.8 secs Computing kpt #: 261 total cpu time spent up to now is 157.4 secs Computing kpt #: 262 total cpu time spent up to now is 157.9 secs Computing kpt #: 263 total cpu time spent up to now is 158.5 secs Computing kpt #: 264 total cpu time spent up to now is 159.0 secs Computing kpt #: 265 total cpu time spent up to now is 159.6 secs Computing kpt #: 266 total cpu time spent up to now is 160.2 secs Computing kpt #: 267 total cpu time spent up to now is 160.8 secs Computing kpt #: 268 total cpu time spent up to now is 161.3 secs Computing kpt #: 269 total cpu time spent up to now is 161.8 secs Computing kpt #: 270 total cpu time spent up to now is 162.4 secs Computing kpt #: 271 total cpu time spent up to now is 163.0 secs Computing kpt #: 272 total cpu time spent up to now is 163.6 secs Computing kpt #: 273 total cpu time spent up to now is 164.1 secs Computing kpt #: 274 total cpu time spent up to now is 164.7 secs Computing kpt #: 275 total cpu time spent up to now is 165.3 secs Computing kpt #: 276 total cpu time spent up to now is 165.9 secs Computing kpt #: 277 total cpu time spent up to now is 166.5 secs Computing kpt #: 278 total cpu time spent up to now is 167.0 secs Computing kpt #: 279 total cpu time spent up to now is 167.6 secs Computing kpt #: 280 total cpu time spent up to now is 168.2 secs Computing kpt #: 281 total cpu time spent up to now is 168.8 secs Computing kpt #: 282 total cpu time spent up to now is 169.4 secs Computing kpt #: 283 total cpu time spent up to now is 170.0 secs Computing kpt #: 284 total cpu time spent up to now is 170.7 secs Computing kpt #: 285 total cpu time spent up to now is 171.3 secs Computing kpt #: 286 total cpu time spent up to now is 171.9 secs Computing kpt #: 287 total cpu time spent up to now is 172.6 secs Computing kpt #: 288 total cpu time spent up to now is 173.3 secs Computing kpt #: 289 total cpu time spent up to now is 174.0 secs Computing kpt #: 290 total cpu time spent up to now is 174.6 secs Computing kpt #: 291 total cpu time spent up to now is 175.2 secs Computing kpt #: 292 total cpu time spent up to now is 175.9 secs Computing kpt #: 293 total cpu time spent up to now is 176.5 secs Computing kpt #: 294 total cpu time spent up to now is 177.1 secs Computing kpt #: 295 total cpu time spent up to now is 177.7 secs Computing kpt #: 296 total cpu time spent up to now is 178.3 secs Computing kpt #: 297 total cpu time spent up to now is 178.9 secs ethr = 2.78E-08, avg # of iterations = 16.3 total cpu time spent up to now is 178.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3633 PWs) bands (ev): -9.1073 -9.1073 -5.4385 -5.4385 0.0337 0.0337 0.5989 0.5989 0.6183 0.6183 2.4480 2.4480 2.8706 2.8706 2.9090 2.9090 3.6764 3.6764 3.7151 3.7151 3.7864 3.7864 3.8967 3.8967 4.0170 4.0170 5.6075 5.6075 5.8422 5.8422 5.8797 5.8797 6.2609 6.2609 6.6325 6.6325 7.0411 7.0411 9.3513 9.3513 9.4120 9.4120 10.4882 10.4882 k = 0.0111-0.0169-0.0103 ( 3634 PWs) bands (ev): -9.1066 -9.1066 -5.4381 -5.4381 0.0332 0.0332 0.5991 0.5991 0.6171 0.6171 2.4481 2.4481 2.8708 2.8708 2.9092 2.9092 3.6762 3.6762 3.7148 3.7148 3.7858 3.7858 3.8962 3.8962 4.0169 4.0169 5.6021 5.6021 5.8305 5.8305 5.8776 5.8776 6.2729 6.2729 6.6339 6.6339 7.0398 7.0398 9.3527 9.3527 9.4132 9.4132 10.4911 10.4911 k = 0.0222-0.0337-0.0206 ( 3634 PWs) bands (ev): -9.1046 -9.1046 -5.4371 -5.4371 0.0314 0.0314 0.5993 0.5993 0.6141 0.6141 2.4485 2.4485 2.8714 2.8714 2.9098 2.9098 3.6755 3.6755 3.7140 3.7140 3.7842 3.7842 3.8949 3.8949 4.0166 4.0166 5.5853 5.5853 5.8004 5.8004 5.8720 5.8720 6.3024 6.3024 6.6393 6.6393 7.0360 7.0360 9.3538 9.3538 9.4201 9.4201 10.4996 10.4996 k = 0.0333-0.0506-0.0310 ( 3641 PWs) bands (ev): -9.1012 -9.1012 -5.4353 -5.4353 0.0284 0.0284 0.5970 0.5970 0.6118 0.6118 2.4491 2.4491 2.8724 2.8724 2.9107 2.9107 3.6741 3.6741 3.7125 3.7125 3.7814 3.7814 3.8927 3.8927 4.0161 4.0161 5.5560 5.5560 5.7624 5.7624 5.8633 5.8633 6.3357 6.3357 6.6518 6.6518 7.0310 7.0310 9.3488 9.3488 9.4389 9.4389 10.5137 10.5137 k = 0.0444-0.0675-0.0413 ( 3641 PWs) bands (ev): -9.0966 -9.0966 -5.4329 -5.4329 0.0238 0.0238 0.5894 0.5894 0.6135 0.6135 2.4499 2.4499 2.8738 2.8738 2.9119 2.9119 3.6724 3.6724 3.7106 3.7106 3.7775 3.7775 3.8899 3.8899 4.0153 4.0153 5.5139 5.5139 5.7243 5.7243 5.8513 5.8513 6.3600 6.3600 6.6745 6.6745 7.0273 7.0273 9.3367 9.3367 9.4713 9.4713 10.5331 10.5331 k = 0.0556-0.0844-0.0516 ( 3641 PWs) bands (ev): -9.0906 -9.0906 -5.4297 -5.4297 0.0174 0.0174 0.5780 0.5780 0.6180 0.6180 2.4510 2.4510 2.8756 2.8756 2.9136 2.9136 3.6701 3.6701 3.7081 3.7081 3.7724 3.7724 3.8865 3.8865 4.0144 4.0144 5.4607 5.4607 5.6891 5.6891 5.8360 5.8360 6.3683 6.3683 6.7059 6.7059 7.0292 7.0292 9.3201 9.3201 9.5155 9.5155 10.5576 10.5576 k = 0.0667-0.1012-0.0619 ( 3639 PWs) bands (ev): -9.0833 -9.0833 -5.4259 -5.4259 0.0088 0.0088 0.5642 0.5642 0.6244 0.6244 2.4523 2.4523 2.8778 2.8778 2.9156 2.9156 3.6673 3.6673 3.7050 3.7050 3.7661 3.7661 3.8827 3.8827 4.0131 4.0131 5.4000 5.4000 5.6561 5.6561 5.8174 5.8174 6.3605 6.3605 6.7367 6.7367 7.0439 7.0439 9.3016 9.3016 9.5699 9.5699 10.5869 10.5869 k = 0.0778-0.1181-0.0723 ( 3641 PWs) bands (ev): -9.0748 -9.0748 -5.4215 -5.4215 -0.0024 -0.0024 0.5491 0.5491 0.6323 0.6323 2.4538 2.4538 2.8804 2.8804 2.9179 2.9179 3.6639 3.6639 3.7014 3.7014 3.7585 3.7585 3.8786 3.8786 4.0117 4.0117 5.3349 5.3349 5.6237 5.6237 5.7957 5.7957 6.3401 6.3401 6.7555 6.7555 7.0780 7.0780 9.2834 9.2834 9.6335 9.6335 10.6205 10.6205 k = 0.0889-0.1350-0.0826 ( 3646 PWs) bands (ev): -9.0650 -9.0650 -5.4164 -5.4164 -0.0168 -0.0168 0.5332 0.5332 0.6418 0.6418 2.4555 2.4555 2.8833 2.8833 2.9206 2.9206 3.6598 3.6598 3.6971 3.6971 3.7497 3.7497 3.8743 3.8743 4.0100 4.0100 5.2676 5.2676 5.5907 5.5907 5.7708 5.7708 6.3103 6.3103 6.7575 6.7575 7.1324 7.1324 9.2676 9.2676 9.7055 9.7055 10.6582 10.6582 k = 0.1000-0.1518-0.0929 ( 3646 PWs) bands (ev): -9.0540 -9.0540 -5.4107 -5.4107 -0.0348 -0.0348 0.5172 0.5172 0.6529 0.6529 2.4574 2.4574 2.8866 2.8866 2.9236 2.9236 3.6551 3.6551 3.6921 3.6921 3.7399 3.7399 3.8699 3.8699 4.0080 4.0080 5.1997 5.1997 5.5566 5.5566 5.7428 5.7428 6.2735 6.2735 6.7458 6.7458 7.2011 7.2011 9.2558 9.2558 9.7851 9.7851 10.6996 10.6996 k = 0.1111-0.1687-0.1032 ( 3646 PWs) bands (ev): -9.0418 -9.0418 -5.4044 -5.4044 -0.0570 -0.0570 0.5019 0.5019 0.6656 0.6656 2.4595 2.4595 2.8903 2.8903 2.9270 2.9270 3.6496 3.6496 3.6863 3.6863 3.7291 3.7291 3.8656 3.8656 4.0058 4.0058 5.1318 5.1318 5.5212 5.5212 5.7118 5.7118 6.2314 6.2314 6.7252 6.7252 7.2769 7.2769 9.2501 9.2501 9.8717 9.8717 10.7443 10.7443 k = 0.1222-0.1856-0.1136 ( 3643 PWs) bands (ev): -9.0285 -9.0285 -5.3975 -5.3975 -0.0836 -0.0836 0.4877 0.4877 0.6800 0.6800 2.4617 2.4617 2.8943 2.8943 2.9307 2.9307 3.6431 3.6431 3.6794 3.6794 3.7181 3.7181 3.8614 3.8614 4.0033 4.0033 5.0647 5.0647 5.4842 5.4842 5.6779 5.6779 6.1850 6.1850 6.6992 6.6992 7.3548 7.3548 9.2522 9.2522 9.9647 9.9647 10.7921 10.7921 k = 0.1333-0.2024-0.1239 ( 3643 PWs) bands (ev): -9.0141 -9.0141 -5.3902 -5.3902 -0.1149 -0.1149 0.4750 0.4750 0.6961 0.6961 2.4641 2.4641 2.8987 2.8987 2.9348 2.9348 3.6356 3.6356 3.6713 3.6713 3.7069 3.7069 3.8573 3.8573 4.0006 4.0006 4.9985 4.9985 5.4460 5.4460 5.6410 5.6410 6.1354 6.1354 6.6700 6.6700 7.4310 7.4310 9.2635 9.2635 10.0636 10.0636 10.8427 10.8427 k = 0.1444-0.2193-0.1342 ( 3639 PWs) bands (ev): -8.9987 -8.9987 -5.3823 -5.3823 -0.1508 -0.1508 0.4642 0.4642 0.7140 0.7140 2.4665 2.4665 2.9033 2.9033 2.9393 2.9393 3.6265 3.6265 3.6620 3.6620 3.6963 3.6963 3.8533 3.8533 3.9977 3.9977 4.9336 4.9336 5.4067 5.4067 5.6015 5.6015 6.0833 6.0833 6.6390 6.6390 7.5029 7.5029 9.2857 9.2857 10.1677 10.1677 10.8958 10.8958 k = 0.1556-0.2362-0.1445 ( 3637 PWs) bands (ev): -8.9822 -8.9822 -5.3740 -5.3740 -0.1913 -0.1913 0.4551 0.4551 0.7338 0.7338 2.4691 2.4691 2.9083 2.9083 2.9441 2.9441 3.6157 3.6157 3.6515 3.6515 3.6866 3.6866 3.8495 3.8495 3.9945 3.9945 4.8699 4.8699 5.3665 5.3665 5.5594 5.5594 6.0293 6.0293 6.6069 6.6069 7.5687 7.5687 9.3196 9.3196 10.2766 10.2766 10.9514 10.9514 k = 0.1667-0.2531-0.1549 ( 3635 PWs) bands (ev): -8.9649 -8.9649 -5.3653 -5.3653 -0.2361 -0.2361 0.4479 0.4479 0.7554 0.7554 2.4716 2.4716 2.9135 2.9135 2.9492 2.9492 3.6026 3.6026 3.6405 3.6405 3.6775 3.6775 3.8458 3.8458 3.9911 3.9911 4.8076 4.8076 5.3256 5.3256 5.5149 5.5149 5.9740 5.9740 6.5744 6.5744 7.6271 7.6271 9.3658 9.3658 10.3898 10.3898 11.0091 11.0091 k = 0.1778-0.2699-0.1652 ( 3635 PWs) bands (ev): -8.9466 -8.9466 -5.3562 -5.3562 -0.2846 -0.2846 0.4424 0.4424 0.7788 0.7788 2.4742 2.4742 2.9190 2.9190 2.9547 2.9547 3.5869 3.5869 3.6296 3.6296 3.6689 3.6689 3.8422 3.8422 3.9874 3.9874 4.7468 4.7468 5.2844 5.2844 5.4684 5.4684 5.9179 5.9179 6.5417 6.5417 7.6775 7.6775 9.4243 9.4243 10.5069 10.5069 11.0690 11.0690 k = 0.1889-0.2868-0.1755 ( 3633 PWs) bands (ev): -8.9276 -8.9276 -5.3467 -5.3467 -0.3365 -0.3365 0.4383 0.4383 0.8041 0.8041 2.4767 2.4767 2.9247 2.9247 2.9604 2.9604 3.5690 3.5690 3.6190 3.6190 3.6604 3.6604 3.8388 3.8388 3.9836 3.9836 4.6875 4.6875 5.2430 5.2430 5.4201 5.4201 5.8612 5.8612 6.5092 6.5092 7.7199 7.7199 9.4947 9.4947 10.6273 10.6273 11.1307 11.1307 k = 0.2000-0.3037-0.1858 ( 3637 PWs) bands (ev): -8.9078 -8.9078 -5.3370 -5.3370 -0.3912 -0.3912 0.4354 0.4354 0.8312 0.8312 2.4791 2.4791 2.9307 2.9307 2.9665 2.9665 3.5491 3.5491 3.6086 3.6086 3.6520 3.6520 3.8355 3.8355 3.9795 3.9795 4.6298 4.6298 5.2017 5.2017 5.3702 5.3702 5.8044 5.8044 6.4772 6.4772 7.7545 7.7545 9.5757 9.5757 10.7506 10.7506 11.1941 11.1941 k = 0.2111-0.3205-0.1962 ( 3634 PWs) bands (ev): -8.8874 -8.8874 -5.3270 -5.3270 -0.4482 -0.4482 0.4335 0.4335 0.8601 0.8601 2.4814 2.4814 2.9368 2.9368 2.9727 2.9727 3.5278 3.5278 3.5983 3.5983 3.6434 3.6434 3.8324 3.8324 3.9752 3.9752 4.5738 4.5738 5.1607 5.1607 5.3194 5.3194 5.7476 5.7476 6.4456 6.4456 7.7822 7.7822 9.6659 9.6659 10.8763 10.8763 11.2587 11.2587 k = 0.2222-0.3374-0.2065 ( 3630 PWs) bands (ev): -8.8663 -8.8663 -5.3169 -5.3169 -0.5070 -0.5070 0.4325 0.4325 0.8907 0.8907 2.4835 2.4835 2.9431 2.9431 2.9793 2.9793 3.5052 3.5052 3.5880 3.5880 3.6346 3.6346 3.8294 3.8294 3.9707 3.9707 4.5196 4.5196 5.1202 5.1202 5.2678 5.2678 5.6911 5.6911 6.4148 6.4148 7.8037 7.8037 9.7636 9.7636 11.0038 11.0038 11.3238 11.3238 k = 0.2333-0.3543-0.2168 ( 3634 PWs) bands (ev): -8.8448 -8.8448 -5.3066 -5.3066 -0.5672 -0.5672 0.4322 0.4322 0.9229 0.9229 2.4853 2.4853 2.9495 2.9495 2.9859 2.9859 3.4816 3.4816 3.5775 3.5775 3.6255 3.6255 3.8266 3.8266 3.9660 3.9660 4.4673 4.4673 5.0804 5.0804 5.2159 5.2159 5.6350 5.6350 6.3848 6.3848 7.8202 7.8202 9.8669 9.8669 11.1325 11.1325 11.3881 11.3881 k = 0.2444-0.3711-0.2271 ( 3631 PWs) bands (ev): -8.8230 -8.8230 -5.2962 -5.2962 -0.6282 -0.6282 0.4324 0.4324 0.9566 0.9566 2.4868 2.4868 2.9560 2.9560 2.9927 2.9927 3.4574 3.4574 3.5669 3.5669 3.6161 3.6161 3.8239 3.8239 3.9609 3.9609 4.4171 4.4171 5.0414 5.0414 5.1642 5.1642 5.5793 5.5793 6.3556 6.3556 7.8323 7.8323 9.9739 9.9739 11.2617 11.2617 11.4494 11.4494 k = 0.2556-0.3880-0.2374 ( 3633 PWs) bands (ev): -8.8008 -8.8008 -5.2858 -5.2858 -0.6897 -0.6897 0.4331 0.4331 0.9918 0.9918 2.4879 2.4879 2.9627 2.9627 2.9995 2.9995 3.4325 3.4325 3.5561 3.5561 3.6063 3.6063 3.8214 3.8214 3.9556 3.9556 4.3691 4.3691 5.0033 5.0033 5.1129 5.1129 5.5243 5.5243 6.3273 6.3273 7.8411 7.8411 10.0827 10.0827 11.3900 11.3900 11.5043 11.5043 k = 0.2667-0.4049-0.2478 ( 3633 PWs) bands (ev): -8.7784 -8.7784 -5.2755 -5.2755 -0.7512 -0.7512 0.4340 0.4340 1.0283 1.0283 2.4886 2.4886 2.9694 2.9694 3.0063 3.0063 3.4073 3.4073 3.5452 3.5452 3.5963 3.5963 3.8190 3.8190 3.9500 3.9500 4.3235 4.3235 4.9662 4.9662 5.0626 5.0626 5.4698 5.4698 6.3000 6.3000 7.8471 7.8471 10.1916 10.1916 11.5103 11.5103 11.5527 11.5527 k = 0.2778-0.4218-0.2581 ( 3624 PWs) bands (ev): -8.7559 -8.7559 -5.2651 -5.2651 -0.8123 -0.8123 0.4352 0.4352 1.0661 1.0661 2.4887 2.4887 2.9762 2.9762 3.0128 3.0128 3.3818 3.3818 3.5342 3.5342 3.5861 3.5861 3.8168 3.8168 3.9441 3.9441 4.2806 4.2806 4.9303 4.9303 5.0136 5.0136 5.4161 5.4161 6.2738 6.2738 7.8509 7.8509 10.2990 10.2990 11.5575 11.5575 11.6524 11.6524 k = 0.2889-0.4386-0.2684 ( 3624 PWs) bands (ev): -8.7335 -8.7335 -5.2550 -5.2550 -0.8728 -0.8728 0.4365 0.4365 1.1049 1.1049 2.4881 2.4881 2.9829 2.9829 3.0190 3.0190 3.3563 3.3563 3.5232 3.5232 3.5756 3.5756 3.8148 3.8148 3.9379 3.9379 4.2404 4.2404 4.8955 4.8955 4.9662 4.9662 5.3632 5.3632 6.2486 6.2486 7.8530 7.8530 10.4032 10.4032 11.5587 11.5587 11.7733 11.7733 k = 0.3000-0.4555-0.2787 ( 3629 PWs) bands (ev): -8.7111 -8.7111 -5.2450 -5.2450 -0.9323 -0.9323 0.4380 0.4380 1.1446 1.1446 2.4868 2.4868 2.9896 2.9896 3.0247 3.0247 3.3309 3.3309 3.5121 3.5121 3.5649 3.5649 3.8128 3.8128 3.9312 3.9312 4.2032 4.2032 4.8618 4.8618 4.9208 4.9208 5.3110 5.3110 6.2246 6.2246 7.8537 7.8537 10.5029 10.5029 11.5420 11.5420 11.8898 11.8898 k = 0.3111-0.4724-0.2891 ( 3626 PWs) bands (ev): -8.6891 -8.6891 -5.2352 -5.2352 -0.9903 -0.9903 0.4396 0.4396 1.1852 1.1852 2.4847 2.4847 2.9962 2.9962 3.0298 3.0298 3.3060 3.3060 3.5013 3.5013 3.5542 3.5542 3.8110 3.8110 3.9243 3.9243 4.1692 4.1692 4.8290 4.8290 4.8780 4.8780 5.2598 5.2598 6.2017 6.2017 7.8535 7.8535 10.5970 10.5970 11.5157 11.5157 11.9942 11.9942 k = 0.3222-0.4892-0.2994 ( 3626 PWs) bands (ev): -8.6673 -8.6673 -5.2258 -5.2258 -1.0467 -1.0467 0.4412 0.4412 1.2263 1.2263 2.4817 2.4817 3.0025 3.0025 3.0340 3.0340 3.2817 3.2817 3.4906 3.4906 3.5436 3.5436 3.8093 3.8093 3.9169 3.9169 4.1384 4.1384 4.7971 4.7971 4.8381 4.8381 5.2096 5.2096 6.1800 6.1800 7.8524 7.8524 10.6843 10.6843 11.4857 11.4857 12.0670 12.0670 k = 0.3333-0.5061-0.3097 ( 3629 PWs) bands (ev): -8.6461 -8.6461 -5.2166 -5.2166 -1.1012 -1.1012 0.4428 0.4428 1.2680 1.2680 2.4777 2.4777 3.0085 3.0085 3.0371 3.0371 3.2584 3.2584 3.4803 3.4803 3.5331 3.5331 3.8076 3.8076 3.9094 3.9094 4.1109 4.1109 4.7656 4.7656 4.8016 4.8016 5.1605 5.1605 6.1594 6.1594 7.8508 7.8508 10.7640 10.7640 11.4553 11.4553 12.0992 12.0992 k = 0.3444-0.5230-0.3200 ( 3619 PWs) bands (ev): -8.6255 -8.6255 -5.2079 -5.2079 -1.1534 -1.1534 0.4444 0.4444 1.3098 1.3098 2.4726 2.4726 3.0137 3.0137 3.0393 3.0393 3.2365 3.2365 3.4705 3.4705 3.5229 3.5229 3.8060 3.8060 3.9018 3.9018 4.0867 4.0867 4.7345 4.7345 4.7691 4.7691 5.1128 5.1128 6.1401 6.1401 7.8487 7.8487 10.8351 10.8351 11.4269 11.4269 12.1093 12.1093 k = 0.3556-0.5398-0.3304 ( 3624 PWs) bands (ev): -8.6057 -8.6057 -5.1995 -5.1995 -1.2032 -1.2032 0.4460 0.4460 1.3517 1.3517 2.4664 2.4664 3.0173 3.0173 3.0410 3.0410 3.2162 3.2162 3.4611 3.4611 3.5132 3.5132 3.8043 3.8043 3.8942 3.8942 4.0655 4.0655 4.7039 4.7039 4.7402 4.7402 5.0664 5.0664 6.1221 6.1221 7.8462 7.8462 10.8970 10.8970 11.4019 11.4019 12.1081 12.1081 k = 0.3667-0.5567-0.3407 ( 3624 PWs) bands (ev): -8.5867 -8.5867 -5.1917 -5.1917 -1.2503 -1.2503 0.4475 0.4475 1.3934 1.3934 2.4590 2.4590 3.0181 3.0181 3.0431 3.0431 3.1980 3.1980 3.4524 3.4524 3.5041 3.5041 3.8025 3.8025 3.8870 3.8870 4.0472 4.0472 4.6745 4.6745 4.7145 4.7145 5.0216 5.0216 6.1053 6.1053 7.8436 7.8436 10.9489 10.9489 11.3815 11.3815 12.1009 12.1009 k = 0.3778-0.5736-0.3510 ( 3620 PWs) bands (ev): -8.5686 -8.5686 -5.1843 -5.1843 -1.2944 -1.2944 0.4489 0.4489 1.4347 1.4347 2.4504 2.4504 3.0153 3.0153 3.0466 3.0466 3.1820 3.1820 3.4444 3.4444 3.4959 3.4959 3.8006 3.8006 3.8805 3.8805 4.0315 4.0315 4.6470 4.6470 4.6914 4.6914 4.9787 4.9787 6.0897 6.0897 7.8409 7.8409 10.9903 10.9903 11.3667 11.3667 12.0912 12.0912 k = 0.3889-0.5905-0.3613 ( 3621 PWs) bands (ev): -8.5517 -8.5517 -5.1775 -5.1775 -1.3355 -1.3355 0.4503 0.4503 1.4751 1.4751 2.4406 2.4406 3.0092 3.0092 3.0510 3.0510 3.1683 3.1683 3.4369 3.4369 3.4886 3.4886 3.7986 3.7986 3.8748 3.8748 4.0179 4.0179 4.6218 4.6218 4.6705 4.6705 4.9379 4.9379 6.0755 6.0755 7.8382 7.8382 11.0209 11.0209 11.3578 11.3578 12.0811 12.0811 k = 0.4000-0.6073-0.3717 ( 3623 PWs) bands (ev): -8.5360 -8.5360 -5.1712 -5.1712 -1.3732 -1.3732 0.4515 0.4515 1.5145 1.5145 2.4298 2.4298 3.0007 3.0007 3.0558 3.0558 3.1567 3.1567 3.4300 3.4300 3.4826 3.4826 3.7965 3.7965 3.8703 3.8703 4.0062 4.0062 4.5991 4.5991 4.6516 4.6516 4.8994 4.8994 6.0626 6.0626 7.8355 7.8355 11.0415 11.0415 11.3544 11.3544 12.0720 12.0720 k = 0.4111-0.6242-0.3820 ( 3629 PWs) bands (ev): -8.5216 -8.5216 -5.1655 -5.1655 -1.4074 -1.4074 0.4527 0.4527 1.5523 1.5523 2.4180 2.4180 2.9907 2.9907 3.0607 3.0607 3.1470 3.1470 3.4235 3.4235 3.4778 3.4778 3.7943 3.7943 3.8668 3.8668 3.9961 3.9961 4.5792 4.5792 4.6346 4.6346 4.8636 4.8636 6.0510 6.0510 7.8329 7.8329 11.0534 11.0534 11.3555 11.3555 12.0647 12.0647 k = 0.4222-0.6411-0.3923 ( 3627 PWs) bands (ev): -8.5087 -8.5087 -5.1605 -5.1605 -1.4379 -1.4379 0.4537 0.4537 1.5881 1.5881 2.4056 2.4056 2.9803 2.9803 3.0655 3.0655 3.1389 3.1389 3.4175 3.4175 3.4742 3.4742 3.7922 3.7922 3.8645 3.8645 3.9874 3.9874 4.5620 4.5620 4.6194 4.6194 4.8308 4.8308 6.0408 6.0408 7.8305 7.8305 11.0590 11.0590 11.3593 11.3593 12.0595 12.0595 k = 0.4333-0.6579-0.4026 ( 3628 PWs) bands (ev): -8.4972 -8.4972 -5.1560 -5.1560 -1.4647 -1.4647 0.4546 0.4546 1.6213 1.6213 2.3929 2.3929 2.9700 2.9700 3.0699 3.0699 3.1321 3.1321 3.4120 3.4120 3.4718 3.4718 3.7902 3.7902 3.8632 3.8632 3.9799 3.9799 4.5475 4.5475 4.6058 4.6058 4.8014 4.8014 6.0318 6.0318 7.8283 7.8283 11.0603 11.0603 11.3643 11.3643 12.0563 12.0563 k = 0.4444-0.6748-0.4130 ( 3622 PWs) bands (ev): -8.4874 -8.4874 -5.1523 -5.1523 -1.4875 -1.4875 0.4554 0.4554 1.6514 1.6514 2.3805 2.3805 2.9604 2.9604 3.0740 3.0740 3.1265 3.1265 3.4070 3.4070 3.4703 3.4703 3.7884 3.7884 3.8628 3.8628 3.9735 3.9735 4.5358 4.5358 4.5940 4.5940 4.7757 4.7757 6.0243 6.0243 7.8263 7.8263 11.0593 11.0593 11.3693 11.3693 12.0547 12.0547 k = 0.4556-0.6917-0.4233 ( 3621 PWs) bands (ev): -8.4793 -8.4793 -5.1492 -5.1492 -1.5064 -1.5064 0.4561 0.4561 1.6776 1.6776 2.3688 2.3688 2.9521 2.9521 3.0774 3.0774 3.1219 3.1219 3.4027 3.4027 3.4694 3.4694 3.7869 3.7869 3.8630 3.8630 3.9681 3.9681 4.5267 4.5267 4.5840 4.5840 4.7542 4.7542 6.0181 6.0181 7.8247 7.8247 11.0571 11.0571 11.3735 11.3735 12.0543 12.0543 k = 0.4667-0.7085-0.4336 ( 3617 PWs) bands (ev): -8.4729 -8.4729 -5.1467 -5.1467 -1.5211 -1.5211 0.4566 0.4566 1.6991 1.6991 2.3587 2.3587 2.9453 2.9453 3.0801 3.0801 3.1184 3.1184 3.3992 3.3992 3.4690 3.4690 3.7858 3.7858 3.8634 3.8634 3.9638 3.9638 4.5200 4.5200 4.5758 4.5758 4.7370 4.7370 6.0133 6.0133 7.8234 7.8234 11.0547 11.0547 11.3768 11.3768 12.0547 12.0547 k = 0.4778-0.7254-0.4439 ( 3616 PWs) bands (ev): -8.4683 -8.4683 -5.1450 -5.1450 -1.5317 -1.5317 0.4570 0.4570 1.7152 1.7152 2.3507 2.3507 2.9403 2.9403 3.0822 3.0822 3.1158 3.1158 3.3966 3.3966 3.4689 3.4689 3.7850 3.7850 3.8640 3.8640 3.9606 3.9606 4.5156 4.5156 4.5697 4.5697 4.7246 4.7246 6.0098 6.0098 7.8224 7.8224 11.0526 11.0526 11.3790 11.3790 12.0554 12.0554 k = 0.4889-0.7423-0.4542 ( 3616 PWs) bands (ev): -8.4655 -8.4655 -5.1440 -5.1440 -1.5380 -1.5380 0.4572 0.4572 1.7252 1.7252 2.3457 2.3457 2.9372 2.9372 3.0835 3.0835 3.1142 3.1142 3.3950 3.3950 3.4689 3.4689 3.7845 3.7845 3.8644 3.8644 3.9587 3.9587 4.5130 4.5130 4.5659 4.5659 4.7170 4.7170 6.0078 6.0078 7.8219 7.8219 11.0513 11.0513 11.3803 11.3803 12.0559 12.0559 k = 0.5000-0.7592-0.4646 ( 3614 PWs) bands (ev): -8.4645 -8.4645 -5.1436 -5.1436 -1.5402 -1.5402 0.4573 0.4573 1.7285 1.7285 2.3439 2.3439 2.9362 2.9362 3.0839 3.0839 3.1137 3.1137 3.3945 3.3945 3.4689 3.4689 3.7843 3.7843 3.8646 3.8646 3.9580 3.9580 4.5122 4.5122 4.5646 4.5646 4.7145 4.7145 6.0071 6.0071 7.8217 7.8217 11.0508 11.0508 11.3807 11.3807 12.0561 12.0561 k = 0.5000-0.7592-0.4646 ( 3614 PWs) bands (ev): -8.4645 -8.4645 -5.1436 -5.1436 -1.5402 -1.5402 0.4573 0.4573 1.7285 1.7285 2.3439 2.3439 2.9362 2.9362 3.0839 3.0839 3.1137 3.1137 3.3945 3.3945 3.4689 3.4689 3.7843 3.7843 3.8646 3.8646 3.9580 3.9580 4.5122 4.5122 4.5646 4.5646 4.7145 4.7145 6.0071 6.0071 7.8217 7.8217 11.0508 11.0508 11.3807 11.3807 12.0561 12.0561 k = 0.5000-0.7474-0.4838 ( 3618 PWs) bands (ev): -8.4643 -8.4643 -5.1434 -5.1434 -1.5391 -1.5391 0.4534 0.4534 1.7284 1.7284 2.3449 2.3449 2.9365 2.9365 3.0831 3.0831 3.1151 3.1151 3.3930 3.3930 3.4701 3.4701 3.7839 3.7839 3.8646 3.8646 3.9587 3.9587 4.5083 4.5083 4.5666 4.5666 4.7145 4.7145 6.0043 6.0043 7.8305 7.8305 11.0506 11.0506 11.3667 11.3667 12.0583 12.0583 k = 0.5000-0.7357-0.5029 ( 3612 PWs) bands (ev): -8.4635 -8.4635 -5.1429 -5.1429 -1.5358 -1.5358 0.4419 0.4419 1.7281 1.7281 2.3481 2.3481 2.9375 2.9375 3.0813 3.0813 3.1190 3.1190 3.3889 3.3889 3.4734 3.4734 3.7827 3.7827 3.8648 3.8648 3.9609 3.9609 4.4977 4.4977 4.5715 4.5715 4.7145 4.7145 5.9962 5.9962 7.8567 7.8567 11.0499 11.0499 11.3260 11.3260 12.0650 12.0650 k = 0.5000-0.7239-0.5221 ( 3618 PWs) bands (ev): -8.4621 -8.4621 -5.1419 -5.1419 -1.5305 -1.5305 0.4230 0.4230 1.7276 1.7276 2.3530 2.3530 2.9390 2.9390 3.0788 3.0788 3.1246 3.1246 3.3827 3.3827 3.4783 3.4783 3.7806 3.7806 3.8651 3.8651 3.9644 3.9644 4.4821 4.4821 4.5780 4.5780 4.7146 4.7146 5.9827 5.9827 7.8999 7.8999 11.0482 11.0482 11.2626 11.2626 12.0758 12.0758 k = 0.5000-0.7122-0.5413 ( 3622 PWs) bands (ev): -8.4603 -8.4603 -5.1406 -5.1406 -1.5229 -1.5229 0.3969 0.3969 1.7269 1.7269 2.3597 2.3597 2.9411 2.9411 3.0763 3.0763 3.1316 3.1316 3.3751 3.3751 3.4841 3.4841 3.7776 3.7776 3.8653 3.8653 3.9693 3.9693 4.4626 4.4626 4.5854 4.5854 4.7149 4.7149 5.9642 5.9642 7.9596 7.9596 11.0439 11.0439 11.1827 11.1827 12.0902 12.0902 k = 0.5000-0.7005-0.5605 ( 3628 PWs) bands (ev): -8.4580 -8.4580 -5.1390 -5.1390 -1.5133 -1.5133 0.3641 0.3641 1.7261 1.7261 2.3679 2.3679 2.9437 2.9437 3.0740 3.0740 3.1398 3.1398 3.3664 3.3664 3.4904 3.4904 3.7740 3.7740 3.8655 3.8655 3.9756 3.9756 4.4397 4.4397 4.5934 4.5934 4.7153 4.7153 5.9411 5.9411 8.0350 8.0350 11.0259 11.0259 11.1020 11.1020 12.1076 12.1076 k = 0.5000-0.6887-0.5797 ( 3628 PWs) bands (ev): -8.4552 -8.4552 -5.1370 -5.1370 -1.5015 -1.5015 0.3252 0.3252 1.7253 1.7253 2.3772 2.3772 2.9467 2.9467 3.0721 3.0721 3.1490 3.1490 3.3572 3.3572 3.4970 3.4970 3.7696 3.7696 3.8656 3.8656 3.9832 3.9832 4.4142 4.4142 4.6022 4.6022 4.7161 4.7161 5.9137 5.9137 8.1251 8.1251 10.9517 10.9517 11.0669 11.0669 12.1268 12.1268 k = 0.5000-0.6770-0.5988 ( 3620 PWs) bands (ev): -8.4520 -8.4520 -5.1347 -5.1347 -1.4877 -1.4877 0.2806 0.2806 1.7245 1.7245 2.3875 2.3875 2.9500 2.9500 3.0706 3.0706 3.1592 3.1592 3.3476 3.3476 3.5036 3.5036 3.7647 3.7647 3.8654 3.8654 3.9921 3.9921 4.3866 4.3866 4.6118 4.6118 4.7173 4.7173 5.8825 5.8825 8.2291 8.2291 10.8422 10.8422 11.0596 11.0596 12.1468 12.1468 k = 0.5000-0.6652-0.6180 ( 3622 PWs) bands (ev): -8.4483 -8.4483 -5.1322 -5.1322 -1.4719 -1.4719 0.2310 0.2310 1.7238 1.7238 2.3984 2.3984 2.9534 2.9534 3.0696 3.0696 3.1702 3.1702 3.3378 3.3378 3.5101 3.5101 3.7590 3.7590 3.8649 3.8649 4.0021 4.0021 4.3575 4.3575 4.6222 4.6222 4.7187 4.7187 5.8482 5.8482 8.3458 8.3458 10.7232 10.7232 11.0567 11.0567 12.1665 12.1665 k = 0.5000-0.6535-0.6372 ( 3622 PWs) bands (ev): -8.4443 -8.4443 -5.1293 -5.1293 -1.4541 -1.4541 0.1771 0.1771 1.7231 1.7231 2.4097 2.4097 2.9569 2.9569 3.0690 3.0690 3.1821 3.1821 3.3281 3.3281 3.5163 3.5163 3.7527 3.7527 3.8640 3.8640 4.0131 4.0131 4.3276 4.3276 4.6336 4.6336 4.7206 4.7206 5.8113 5.8113 8.4741 8.4741 10.5999 10.5999 11.0549 11.0549 12.1849 12.1849 k = 0.5000-0.6418-0.6564 ( 3628 PWs) bands (ev): -8.4400 -8.4400 -5.1263 -5.1263 -1.4344 -1.4344 0.1195 0.1195 1.7224 1.7224 2.4212 2.4212 2.9603 2.9603 3.0688 3.0688 3.1945 3.1945 3.3187 3.3187 3.5223 3.5223 3.7457 3.7457 3.8627 3.8627 4.0247 4.0247 4.2975 4.2975 4.6458 4.6458 4.7229 4.7229 5.7724 5.7724 8.6132 8.6132 10.4745 10.4745 11.0535 11.0535 12.2010 12.2010 k = 0.5000-0.6300-0.6756 ( 3628 PWs) bands (ev): -8.4354 -8.4354 -5.1230 -5.1230 -1.4129 -1.4129 0.0589 0.0589 1.7217 1.7217 2.4326 2.4326 2.9636 2.9636 3.0691 3.0691 3.2073 3.2073 3.3101 3.3101 3.5279 3.5279 3.7382 3.7382 3.8610 3.8610 4.0365 4.0365 4.2680 4.2680 4.6588 4.6588 4.7258 4.7258 5.7321 5.7321 8.7619 8.7619 10.3485 10.3485 11.0522 11.0522 12.2137 12.2137 k = 0.5000-0.6183-0.6948 ( 3628 PWs) bands (ev): -8.4306 -8.4306 -5.1196 -5.1196 -1.3896 -1.3896 -0.0040 -0.0040 1.7211 1.7211 2.4440 2.4440 2.9666 2.9666 3.0697 3.0697 3.2198 3.2198 3.3031 3.3031 3.5332 3.5332 3.7301 3.7301 3.8589 3.8589 4.0480 4.0480 4.2403 4.2403 4.6723 4.6723 4.7294 4.7294 5.6911 5.6911 8.9190 8.9190 10.2229 10.2229 11.0509 11.0509 12.2221 12.2221 k = 0.5000-0.6065-0.7139 ( 3624 PWs) bands (ev): -8.4256 -8.4256 -5.1161 -5.1161 -1.3647 -1.3647 -0.0686 -0.0686 1.7204 1.7204 2.4551 2.4551 2.9694 2.9694 3.0707 3.0707 3.2305 3.2305 3.2992 3.2992 3.5381 3.5381 3.7214 3.7214 3.8565 3.8565 4.0576 4.0576 4.2157 4.2157 4.6857 4.6857 4.7342 4.7342 5.6499 5.6499 9.0835 9.0835 10.0987 10.0987 11.0498 11.0498 12.2251 12.2251 k = 0.5000-0.5948-0.7331 ( 3624 PWs) bands (ev): -8.4206 -8.4206 -5.1125 -5.1125 -1.3382 -1.3382 -0.1342 -0.1342 1.7196 1.7196 2.4659 2.4659 2.9719 2.9719 3.0719 3.0719 3.2373 3.2373 3.3005 3.3005 3.5424 3.5424 3.7122 3.7122 3.8537 3.8537 4.0630 4.0630 4.1969 4.1969 4.6981 4.6981 4.7412 4.7412 5.6091 5.6091 9.2536 9.2536 9.9772 9.9772 11.0489 11.0489 12.2217 12.2217 k = 0.5000-0.5831-0.7523 ( 3622 PWs) bands (ev): -8.4155 -8.4155 -5.1088 -5.1088 -1.3105 -1.3105 -0.2001 -0.2001 1.7187 1.7187 2.4763 2.4763 2.9740 2.9740 3.0731 3.0731 3.2388 3.2388 3.3085 3.3085 3.5462 3.5462 3.7026 3.7026 3.8506 3.8506 4.0613 4.0613 4.1870 4.1870 4.7081 4.7081 4.7515 4.7515 5.5693 5.5693 9.4262 9.4262 9.8607 9.8607 11.0485 11.0485 12.2108 12.2108 k = 0.5000-0.5713-0.7715 ( 3630 PWs) bands (ev): -8.4104 -8.4104 -5.1052 -5.1052 -1.2816 -1.2816 -0.2657 -0.2657 1.7176 1.7176 2.4863 2.4863 2.9758 2.9758 3.0741 3.0741 3.2364 3.2364 3.3219 3.3219 3.5493 3.5493 3.6927 3.6927 3.8473 3.8473 4.0509 4.0509 4.1875 4.1875 4.7151 4.7151 4.7655 4.7655 5.5310 5.5310 9.5848 9.5848 9.7647 9.7647 11.0491 11.0491 12.1916 12.1916 k = 0.5000-0.5596-0.7907 ( 3630 PWs) bands (ev): -8.4055 -8.4055 -5.1016 -5.1016 -1.2519 -1.2519 -0.3302 -0.3302 1.7163 1.7163 2.4958 2.4958 2.9773 2.9773 3.0748 3.0748 3.2323 3.2323 3.3389 3.3389 3.5516 3.5516 3.6826 3.6826 3.8439 3.8439 4.0340 4.0340 4.1965 4.1965 4.7197 4.7197 4.7827 4.7827 5.4946 5.4946 9.5909 9.5909 9.8264 9.8264 11.0515 11.0515 12.1636 12.1636 k = 0.5000-0.5479-0.8098 ( 3636 PWs) bands (ev): -8.4008 -8.4008 -5.0982 -5.0982 -1.2219 -1.2219 -0.3927 -0.3927 1.7147 1.7147 2.5049 2.5049 2.9785 2.9785 3.0750 3.0750 3.2279 3.2279 3.3578 3.3578 3.5527 3.5527 3.6726 3.6726 3.8403 3.8403 4.0136 4.0136 4.2107 4.2107 4.7227 4.7227 4.8019 4.8019 5.4606 5.4606 9.4923 9.4923 9.9953 9.9953 11.0573 11.0573 12.1269 12.1269 k = 0.5000-0.5361-0.8290 ( 3632 PWs) bands (ev): -8.3963 -8.3963 -5.0949 -5.0949 -1.1920 -1.1920 -0.4525 -0.4525 1.7128 1.7128 2.5135 2.5135 2.9795 2.9795 3.0746 3.0746 3.2241 3.2241 3.3780 3.3780 3.5527 3.5527 3.6630 3.6630 3.8369 3.8369 3.9919 3.9919 4.2281 4.2281 4.7247 4.7247 4.8225 4.8225 5.4294 5.4294 9.3878 9.3878 10.1690 10.1690 11.0691 11.0691 12.0820 12.0820 k = 0.5000-0.5244-0.8482 ( 3624 PWs) bands (ev): -8.3922 -8.3922 -5.0918 -5.0918 -1.1630 -1.1630 -0.5083 -0.5083 1.7106 1.7106 2.5217 2.5217 2.9802 2.9802 3.0733 3.0733 3.2214 3.2214 3.3990 3.3990 3.5511 3.5511 3.6542 3.6542 3.8336 3.8336 3.9700 3.9700 4.2474 4.2474 4.7259 4.7259 4.8438 4.8438 5.4015 5.4015 9.2855 9.2855 10.3332 10.3332 11.0913 11.0913 12.0303 12.0303 k = 0.5000-0.5126-0.8674 ( 3624 PWs) bands (ev): -8.3886 -8.3886 -5.0889 -5.0889 -1.1362 -1.1362 -0.5587 -0.5587 1.7079 1.7079 2.5293 2.5293 2.9806 2.9806 3.0709 3.0709 3.2201 3.2201 3.4204 3.4204 3.5478 3.5478 3.6466 3.6466 3.8304 3.8304 3.9487 3.9487 4.2681 4.2681 4.7264 4.7264 4.8655 4.8655 5.3772 5.3772 9.1868 9.1868 10.4766 10.4766 11.1305 11.1305 11.9736 11.9736 k = 0.5000-0.5009-0.8866 ( 3624 PWs) bands (ev): -8.3854 -8.3854 -5.0864 -5.0864 -1.1132 -1.1132 -0.6018 -0.6018 1.7048 1.7048 2.5365 2.5365 2.9808 2.9808 3.0677 3.0677 3.2202 3.2202 3.4418 3.4418 3.5428 3.5428 3.6404 3.6404 3.8276 3.8276 3.9281 3.9281 4.2897 4.2897 4.7264 4.7264 4.8872 4.8872 5.3570 5.3570 9.0924 9.0924 10.5876 10.5876 11.1928 11.1928 11.9145 11.9145 k = 0.5000-0.4892-0.9058 ( 3622 PWs) bands (ev): -8.3828 -8.3828 -5.0842 -5.0842 -1.0959 -1.0959 -0.6353 -0.6353 1.7012 1.7012 2.5432 2.5432 2.9808 2.9808 3.0635 3.0635 3.2217 3.2217 3.4624 3.4624 3.5368 3.5368 3.6356 3.6356 3.8252 3.8252 3.9086 3.9086 4.3119 4.3119 4.7259 4.7259 4.9083 4.9083 5.3411 5.3411 9.0029 9.0029 10.6607 10.6607 11.2744 11.2744 11.8569 11.8569 k = 0.5000-0.4774-0.9249 ( 3624 PWs) bands (ev): -8.3810 -8.3810 -5.0825 -5.0825 -1.0869 -1.0869 -0.6567 -0.6567 1.6971 1.6971 2.5493 2.5493 2.9805 2.9805 3.0586 3.0586 3.2246 3.2246 3.4803 3.4803 3.5318 3.5318 3.6322 3.6322 3.8231 3.8231 3.8904 3.8904 4.3346 4.3346 4.7251 4.7251 4.9285 4.9285 5.3300 5.3300 8.9183 8.9183 10.7013 10.7013 11.3544 11.3544 11.8054 11.8054 k = 0.5000-0.4657-0.9441 ( 3624 PWs) bands (ev): -8.3798 -8.3798 -5.0812 -5.0812 -1.0874 -1.0874 -0.6643 -0.6643 1.6924 1.6924 2.5551 2.5551 2.9800 2.9800 3.0533 3.0533 3.2288 3.2288 3.4902 3.4902 3.5334 3.5334 3.6298 3.6298 3.8215 3.8215 3.8736 3.8736 4.3577 4.3577 4.7239 4.7239 4.9471 4.9471 5.3240 5.3240 8.8390 8.8390 10.7198 10.7198 11.4030 11.4030 11.7634 11.7634 k = 0.5000-0.4539-0.9633 ( 3626 PWs) bands (ev): -8.3796 -8.3796 -5.0804 -5.0804 -1.0974 -1.0974 -0.6582 -0.6582 1.6873 1.6873 2.5603 2.5603 2.9791 2.9791 3.0476 3.0476 3.2340 3.2340 3.4879 3.4879 3.5457 3.5457 3.6285 3.6285 3.8200 3.8200 3.8587 3.8587 4.3810 4.3810 4.7226 4.7226 4.9638 4.9638 5.3234 5.3234 8.7652 8.7652 10.7247 10.7247 11.4046 11.4046 11.7249 11.7249 k = 0.5000-0.4422-0.9825 ( 3618 PWs) bands (ev): -8.3802 -8.3802 -5.0801 -5.0801 -1.1148 -1.1148 -0.6404 -0.6404 1.6815 1.6815 2.5650 2.5650 2.9780 2.9780 3.0420 3.0420 3.2402 3.2402 3.4795 3.4795 3.5626 3.5626 3.6285 3.6285 3.8176 3.8176 3.8470 3.8470 4.4044 4.4044 4.7214 4.7214 4.9782 4.9782 5.3283 5.3283 8.6971 8.6971 10.7213 10.7213 11.3691 11.3691 11.6769 11.6769 k = 0.5000-0.4305-1.0017 ( 3626 PWs) bands (ev): -8.3817 -8.3817 -5.0804 -5.0804 -1.1368 -1.1368 -0.6135 -0.6135 1.6752 1.6752 2.5692 2.5692 2.9764 2.9764 3.0364 3.0364 3.2472 3.2472 3.4691 3.4691 3.5786 3.5786 3.6308 3.6308 3.8123 3.8123 3.8404 3.8404 4.4279 4.4279 4.7202 4.7202 4.9902 4.9902 5.3387 5.3387 8.6347 8.6347 10.7125 10.7125 11.3136 11.3136 11.6147 11.6147 k = 0.5000-0.4187-1.0209 ( 3624 PWs) bands (ev): -8.3843 -8.3843 -5.0813 -5.0813 -1.1609 -1.1609 -0.5801 -0.5801 1.6683 1.6683 2.5729 2.5729 2.9746 2.9746 3.0312 3.0312 3.2549 3.2549 3.4582 3.4582 3.5902 3.5902 3.6379 3.6379 3.8038 3.8038 3.8395 3.8395 4.4513 4.4513 4.7192 4.7192 4.9999 4.9999 5.3541 5.3541 8.5783 8.5783 10.7002 10.7002 11.2487 11.2487 11.5414 11.5414 k = 0.8128-0.3250-0.8374 ( 3624 PWs) bands (ev): -8.3843 -8.3843 -5.0813 -5.0813 -1.1609 -1.1609 -0.5801 -0.5801 1.6683 1.6683 2.5729 2.5729 2.9746 2.9746 3.0312 3.0312 3.2549 3.2549 3.4582 3.4582 3.5902 3.5902 3.6379 3.6379 3.8038 3.8038 3.8395 3.8395 4.4513 4.4513 4.7192 4.7192 4.9999 4.9999 5.3541 5.3541 8.5783 8.5783 10.7002 10.7002 11.2487 11.2487 11.5414 11.5414 k = 0.8062-0.3151-0.8181 ( 3624 PWs) bands (ev): -8.3880 -8.3880 -5.0829 -5.0829 -1.1852 -1.1852 -0.5418 -0.5418 1.6607 1.6607 2.5761 2.5761 2.9723 2.9723 3.0263 3.0263 3.2633 3.2633 3.4474 3.4474 3.5957 3.5957 3.6508 3.6508 3.7939 3.7939 3.8425 3.8425 4.4748 4.4748 4.7185 4.7185 5.0079 5.0079 5.3742 5.3742 8.5273 8.5273 10.6852 10.6852 11.1794 11.1794 11.4603 11.4603 k = 0.7997-0.3052-0.7987 ( 3626 PWs) bands (ev): -8.3929 -8.3929 -5.0852 -5.0852 -1.2081 -1.2081 -0.5004 -0.5004 1.6525 1.6525 2.5787 2.5787 2.9698 2.9698 3.0219 3.0219 3.2722 3.2722 3.4371 3.4371 3.5969 3.5969 3.6672 3.6672 3.7844 3.7844 3.8479 3.8479 4.4981 4.4981 4.7181 4.7181 5.0144 5.0144 5.3983 5.3983 8.4824 8.4824 10.6678 10.6678 11.1090 11.1090 11.3753 11.3753 k = 0.7932-0.2953-0.7794 ( 3632 PWs) bands (ev): -8.3989 -8.3989 -5.0882 -5.0882 -1.2287 -1.2287 -0.4568 -0.4568 1.6436 1.6436 2.5808 2.5808 2.9671 2.9671 3.0180 3.0180 3.2816 3.2816 3.4276 3.4276 3.5960 3.5960 3.6846 3.6846 3.7761 3.7761 3.8554 3.8554 4.5211 4.5211 4.7180 4.7180 5.0200 5.0200 5.4257 5.4257 8.4436 8.4436 10.6479 10.6479 11.0398 11.0398 11.2890 11.2890 k = 0.7867-0.2854-0.7600 ( 3632 PWs) bands (ev): -8.4062 -8.4062 -5.0919 -5.0919 -1.2463 -1.2463 -0.4118 -0.4118 1.6341 1.6341 2.5822 2.5822 2.9645 2.9645 3.0146 3.0146 3.2913 3.2913 3.4190 3.4190 3.5943 3.5943 3.7009 3.7009 3.7698 3.7698 3.8646 3.8646 4.5439 4.5439 4.7182 4.7182 5.0255 5.0255 5.4557 5.4557 8.4107 8.4107 10.6245 10.6245 10.9732 10.9732 11.2033 11.2033 k = 0.7802-0.2755-0.7406 ( 3624 PWs) bands (ev): -8.4147 -8.4147 -5.0964 -5.0964 -1.2604 -1.2604 -0.3659 -0.3659 1.6238 1.6238 2.5831 2.5831 2.9619 2.9619 3.0117 3.0117 3.3014 3.3014 3.4115 3.4115 3.5924 3.5924 3.7144 3.7144 3.7672 3.7672 3.8756 3.8756 4.5663 4.5663 4.7186 4.7186 5.0312 5.0312 5.4878 5.4878 8.3839 8.3839 10.5958 10.5958 10.9111 10.9111 11.1205 11.1205 k = 0.7737-0.2656-0.7213 ( 3628 PWs) bands (ev): -8.4244 -8.4244 -5.1016 -5.1016 -1.2707 -1.2707 -0.3198 -0.3198 1.6129 1.6129 2.5833 2.5833 2.9596 2.9596 3.0090 3.0090 3.3117 3.3117 3.4052 3.4052 3.5906 3.5906 3.7224 3.7224 3.7703 3.7703 3.8882 3.8882 4.5882 4.5882 4.7190 4.7190 5.0377 5.0377 5.5217 5.5217 8.3628 8.3628 10.5591 10.5591 10.8551 10.8551 11.0432 11.0432 k = 0.7671-0.2557-0.7019 ( 3622 PWs) bands (ev): -8.4353 -8.4353 -5.1075 -5.1075 -1.2769 -1.2769 -0.2736 -0.2736 1.6012 1.6012 2.5828 2.5828 2.9577 2.9577 3.0065 3.0065 3.3223 3.3223 3.4003 3.4003 3.5892 3.5892 3.7248 3.7248 3.7797 3.7797 3.9026 3.9026 4.6097 4.6097 4.7194 4.7194 5.0453 5.0453 5.5568 5.5568 8.3473 8.3473 10.5120 10.5120 10.8054 10.8054 10.9748 10.9748 k = 0.7606-0.2458-0.6826 ( 3622 PWs) bands (ev): -8.4475 -8.4475 -5.1143 -5.1143 -1.2790 -1.2790 -0.2277 -0.2277 1.5886 1.5886 2.5816 2.5816 2.9564 2.9564 3.0041 3.0041 3.3328 3.3328 3.3968 3.3968 3.5884 3.5884 3.7242 3.7242 3.7924 3.7924 3.9184 3.9184 4.6306 4.6306 4.7198 4.7198 5.0545 5.0545 5.5930 5.5930 8.3372 8.3372 10.4533 10.4533 10.7599 10.7599 10.9197 10.9197 k = 0.7541-0.2360-0.6632 ( 3618 PWs) bands (ev): -8.4608 -8.4608 -5.1217 -5.1217 -1.2768 -1.2768 -0.1825 -0.1825 1.5753 1.5753 2.5798 2.5798 2.9556 2.9556 3.0018 3.0018 3.3432 3.3432 3.3951 3.3951 3.5883 3.5883 3.7229 3.7229 3.8065 3.8065 3.9357 3.9357 4.6502 4.6502 4.7207 4.7207 5.0654 5.0654 5.6298 5.6298 8.3323 8.3323 10.3840 10.3840 10.7147 10.7147 10.8818 10.8818 k = 0.7476-0.2261-0.6439 ( 3622 PWs) bands (ev): -8.4753 -8.4753 -5.1299 -5.1299 -1.2704 -1.2704 -0.1382 -0.1382 1.5610 1.5610 2.5773 2.5773 2.9553 2.9553 2.9995 2.9995 3.3532 3.3532 3.3955 3.3955 3.5889 3.5889 3.7223 3.7223 3.8211 3.8211 3.9544 3.9544 4.6674 4.6674 4.7232 4.7232 5.0783 5.0783 5.6673 5.6673 8.3322 8.3322 10.3061 10.3061 10.6680 10.6680 10.8613 10.8613 k = 0.7411-0.2162-0.6245 ( 3618 PWs) bands (ev): -8.4909 -8.4909 -5.1387 -5.1387 -1.2596 -1.2596 -0.0949 -0.0949 1.5460 1.5460 2.5740 2.5740 2.9555 2.9555 2.9971 2.9971 3.3623 3.3623 3.3984 3.3984 3.5903 3.5903 3.7228 3.7228 3.8358 3.8358 3.9742 3.9742 4.6796 4.6796 4.7300 4.7300 5.0933 5.0933 5.7051 5.7051 8.3367 8.3367 10.2219 10.2219 10.6215 10.6215 10.8553 10.8553 k = 0.7346-0.2063-0.6051 ( 3612 PWs) bands (ev): -8.5076 -8.5076 -5.1482 -5.1482 -1.2446 -1.2446 -0.0529 -0.0529 1.5300 1.5300 2.5701 2.5701 2.9561 2.9561 2.9947 2.9947 3.3704 3.3704 3.4042 3.4042 3.5926 3.5926 3.7249 3.7249 3.8507 3.8507 3.9950 3.9950 4.6848 4.6848 4.7432 4.7432 5.1104 5.1104 5.7431 5.7431 8.3454 8.3454 10.1330 10.1330 10.5775 10.5775 10.8600 10.8600 k = 0.7280-0.1964-0.5858 ( 3618 PWs) bands (ev): -8.5252 -8.5252 -5.1584 -5.1584 -1.2253 -1.2253 -0.0125 -0.0125 1.5131 1.5131 2.5654 2.5654 2.9569 2.9569 2.9921 2.9921 3.3776 3.3776 3.4125 3.4125 3.5956 3.5956 3.7286 3.7286 3.8659 3.8659 4.0167 4.0167 4.6846 4.6846 4.7611 4.7611 5.1297 5.1297 5.7812 5.7812 8.3580 8.3580 10.0410 10.0410 10.5374 10.5374 10.8732 10.8732 k = 0.7215-0.1865-0.5664 ( 3620 PWs) bands (ev): -8.5438 -8.5438 -5.1692 -5.1692 -1.2020 -1.2020 0.0264 0.0264 1.4952 1.4952 2.5601 2.5601 2.9577 2.9577 2.9895 2.9895 3.3845 3.3845 3.4229 3.4229 3.5993 3.5993 3.7342 3.7342 3.8818 3.8818 4.0393 4.0393 4.6813 4.6813 4.7814 4.7814 5.1511 5.1511 5.8193 5.8193 8.3740 8.3740 9.9469 9.9469 10.5022 10.5022 10.8931 10.8931 k = 0.7150-0.1766-0.5471 ( 3622 PWs) bands (ev): -8.5633 -8.5633 -5.1805 -5.1805 -1.1748 -1.1748 0.0635 0.0635 1.4765 1.4765 2.5541 2.5541 2.9583 2.9583 2.9867 2.9867 3.3919 3.3919 3.4345 3.4345 3.6036 3.6036 3.7419 3.7419 3.8987 3.8987 4.0626 4.0626 4.6766 4.6766 4.8028 4.8028 5.1748 5.1748 5.8572 5.8572 8.3931 8.3931 9.8514 9.8514 10.4722 10.4722 10.9189 10.9189 k = 0.7085-0.1667-0.5277 ( 3624 PWs) bands (ev): -8.5834 -8.5834 -5.1924 -5.1924 -1.1436 -1.1436 0.0988 0.0988 1.4570 1.4570 2.5473 2.5473 2.9585 2.9585 2.9838 2.9838 3.4001 3.4001 3.4470 3.4470 3.6086 3.6086 3.7514 3.7514 3.9169 3.9169 4.0867 4.0867 4.6710 4.6710 4.8247 4.8247 5.2006 5.2006 5.8948 5.8948 8.4149 8.4149 9.7553 9.7553 10.4478 10.4478 10.9497 10.9497 k = 0.7020-0.1568-0.5084 ( 3628 PWs) bands (ev): -8.6043 -8.6043 -5.2047 -5.2047 -1.1088 -1.1088 0.1322 0.1322 1.4367 1.4367 2.5399 2.5399 2.9581 2.9581 2.9809 2.9809 3.4091 3.4091 3.4600 3.4600 3.6140 3.6140 3.7626 3.7626 3.9370 3.9370 4.1114 4.1114 4.6652 4.6652 4.8467 4.8467 5.2287 5.2287 5.9321 5.9321 8.4390 8.4390 9.6588 9.6588 10.4292 10.4292 10.9851 10.9851 k = 0.6955-0.1469-0.4890 ( 3634 PWs) bands (ev): -8.6257 -8.6257 -5.2174 -5.2174 -1.0706 -1.0706 0.1636 0.1636 1.4157 1.4157 2.5319 2.5319 2.9571 2.9571 2.9780 2.9780 3.4190 3.4190 3.4733 3.4733 3.6200 3.6200 3.7751 3.7751 3.9595 3.9595 4.1367 4.1367 4.6595 4.6595 4.8686 4.8686 5.2589 5.2589 5.9689 5.9689 8.4650 8.4650 9.5623 9.5623 10.4166 10.4166 11.0242 11.0242 k = 0.6890-0.1370-0.4696 ( 3630 PWs) bands (ev): -8.6477 -8.6477 -5.2305 -5.2305 -1.0290 -1.0290 0.1931 0.1931 1.3941 1.3941 2.5231 2.5231 2.9553 2.9553 2.9751 2.9751 3.4297 3.4297 3.4868 3.4868 3.6264 3.6264 3.7884 3.7884 3.9849 3.9849 4.1628 4.1628 4.6543 4.6543 4.8901 4.8901 5.2913 5.2913 6.0052 6.0052 8.4925 8.4925 9.4662 9.4662 10.4102 10.4102 11.0665 11.0665 k = 0.6824-0.1271-0.4503 ( 3636 PWs) bands (ev): -8.6700 -8.6700 -5.2439 -5.2439 -0.9844 -0.9844 0.2206 0.2206 1.3719 1.3719 2.5137 2.5137 2.9527 2.9527 2.9721 2.9721 3.4409 3.4409 3.5003 3.5003 3.6333 3.6333 3.8020 3.8020 4.0136 4.0136 4.1893 4.1893 4.6502 4.6502 4.9111 4.9111 5.3258 5.3258 6.0409 6.0409 8.5211 8.5211 9.3705 9.3705 10.4099 10.4099 11.1111 11.1111 k = 0.6759-0.1172-0.4309 ( 3640 PWs) bands (ev): -8.6925 -8.6925 -5.2575 -5.2575 -0.9370 -0.9370 0.2461 0.2461 1.3493 1.3493 2.5037 2.5037 2.9496 2.9496 2.9690 2.9690 3.4526 3.4526 3.5138 3.5138 3.6407 3.6407 3.8154 3.8154 4.0458 4.0458 4.2164 4.2164 4.6476 4.6476 4.9317 4.9317 5.3623 5.3623 6.0758 6.0758 8.5504 8.5504 9.2756 9.2756 10.4160 10.4160 11.1568 11.1568 k = 0.6694-0.1073-0.4116 ( 3642 PWs) bands (ev): -8.7153 -8.7153 -5.2713 -5.2713 -0.8871 -0.8871 0.2698 0.2698 1.3265 1.3265 2.4930 2.4930 2.9459 2.9459 2.9657 2.9657 3.4645 3.4645 3.5270 3.5270 3.6487 3.6487 3.8282 3.8282 4.0811 4.0811 4.2438 4.2438 4.6473 4.6473 4.9517 4.9517 5.4006 5.4006 6.1101 6.1101 8.5801 8.5801 9.1819 9.1819 10.4282 10.4282 11.2020 11.2020 k = 0.6629-0.0975-0.3922 ( 3640 PWs) bands (ev): -8.7381 -8.7381 -5.2852 -5.2852 -0.8349 -0.8349 0.2916 0.2916 1.3036 1.3036 2.4817 2.4817 2.9418 2.9418 2.9623 2.9623 3.4766 3.4766 3.5400 3.5400 3.6573 3.6573 3.8402 3.8402 4.1191 4.1191 4.2716 4.2716 4.6500 4.6500 4.9713 4.9713 5.4405 5.4405 6.1435 6.1435 8.6092 8.6092 9.0899 9.0899 10.4465 10.4465 11.2448 11.2448 k = 0.6564-0.0876-0.3729 ( 3640 PWs) bands (ev): -8.7609 -8.7609 -5.2992 -5.2992 -0.7807 -0.7807 0.3117 0.3117 1.2806 1.2806 2.4699 2.4699 2.9374 2.9374 2.9586 2.9586 3.4887 3.4887 3.5526 3.5526 3.6664 3.6664 3.8512 3.8512 4.1586 4.1586 4.2994 4.2994 4.6570 4.6570 4.9907 4.9907 5.4818 5.4818 6.1761 6.1761 8.6364 8.6364 9.0011 9.0011 10.4708 10.4708 11.2822 11.2822 k = 0.6499-0.0777-0.3535 ( 3638 PWs) bands (ev): -8.7836 -8.7836 -5.3132 -5.3132 -0.7250 -0.7250 0.3303 0.3303 1.2578 1.2578 2.4574 2.4574 2.9327 2.9327 2.9548 2.9548 3.5007 3.5007 3.5648 3.5648 3.6762 3.6762 3.8613 3.8613 4.1981 4.1981 4.3273 4.3273 4.6694 4.6694 5.0099 5.0099 5.5241 5.5241 6.2078 6.2078 8.6576 8.6576 8.9195 8.9195 10.5007 10.5007 11.3101 11.3101 k = 0.6433-0.0678-0.3341 ( 3652 PWs) bands (ev): -8.8061 -8.8061 -5.3271 -5.3271 -0.6679 -0.6679 0.3473 0.3473 1.2352 1.2352 2.4444 2.4444 2.9279 2.9279 2.9508 2.9508 3.5125 3.5125 3.5764 3.5764 3.6864 3.6864 3.8704 3.8704 4.2357 4.2357 4.3552 4.3552 4.6886 4.6886 5.0293 5.0293 5.5671 5.5671 6.2386 6.2386 8.6610 8.6610 8.8571 8.8571 10.5357 10.5357 11.3234 11.3234 k = 0.6368-0.0579-0.3148 ( 3652 PWs) bands (ev): -8.8282 -8.8282 -5.3409 -5.3409 -0.6100 -0.6100 0.3631 0.3631 1.2130 1.2130 2.4310 2.4310 2.9231 2.9231 2.9467 2.9467 3.5241 3.5241 3.5875 3.5875 3.6973 3.6973 3.8787 3.8787 4.2690 4.2690 4.3837 4.3837 4.7158 4.7158 5.0493 5.0493 5.6103 5.6103 6.2685 6.2685 8.6258 8.6258 8.8345 8.8345 10.5755 10.5755 11.3164 11.3164 k = 0.6303-0.0480-0.2954 ( 3648 PWs) bands (ev): -8.8499 -8.8499 -5.3545 -5.3545 -0.5515 -0.5515 0.3777 0.3777 1.1914 1.1914 2.4170 2.4170 2.9182 2.9182 2.9426 2.9426 3.5355 3.5355 3.5980 3.5980 3.7087 3.7087 3.8864 3.8864 4.2962 4.2962 4.4133 4.4133 4.7516 4.7516 5.0702 5.0702 5.6534 5.6534 6.2975 6.2975 8.5561 8.5561 8.8480 8.8480 10.6192 10.6192 11.2849 11.2849 k = 0.6238-0.0381-0.2761 ( 3642 PWs) bands (ev): -8.8712 -8.8712 -5.3678 -5.3678 -0.4929 -0.4929 0.3914 0.3914 1.1704 1.1704 2.4026 2.4026 2.9134 2.9134 2.9385 2.9385 3.5466 3.5466 3.6080 3.6080 3.7206 3.7206 3.8934 3.8934 4.3165 4.3165 4.4442 4.4442 4.7958 4.7958 5.0925 5.0925 5.6959 5.6959 6.3256 6.3256 8.4716 8.4716 8.8778 8.8778 10.6662 10.6662 11.2279 11.2279 k = 0.6173-0.0282-0.2567 ( 3646 PWs) bands (ev): -8.8919 -8.8919 -5.3808 -5.3808 -0.4348 -0.4348 0.4043 0.4043 1.1502 1.1502 2.3878 2.3878 2.9086 2.9086 2.9343 2.9343 3.5572 3.5572 3.6174 3.6174 3.7328 3.7328 3.8997 3.8997 4.3303 4.3303 4.4761 4.4761 4.8472 4.8472 5.1169 5.1169 5.7374 5.7374 6.3528 6.3528 8.3812 8.3812 8.9152 8.9152 10.7152 10.7152 11.1489 11.1489 k = 0.6108-0.0183-0.2374 ( 3646 PWs) bands (ev): -8.9119 -8.9119 -5.3934 -5.3934 -0.3774 -0.3774 0.4167 0.4167 1.1308 1.1308 2.3727 2.3727 2.9039 2.9039 2.9303 2.9303 3.5675 3.5675 3.6263 3.6263 3.7452 3.7452 3.9056 3.9056 4.3390 4.3390 4.5081 4.5081 4.9043 4.9043 5.1439 5.1439 5.7774 5.7774 6.3792 6.3792 8.2879 8.2879 8.9575 8.9575 10.7639 10.7639 11.0556 11.0556 k = 0.6043-0.0084-0.2180 ( 3640 PWs) bands (ev): -8.9311 -8.9311 -5.4057 -5.4057 -0.3214 -0.3214 0.4287 0.4287 1.1124 1.1124 2.3574 2.3574 2.8993 2.8993 2.9263 2.9263 3.5773 3.5773 3.6347 3.6347 3.7576 3.7576 3.9110 3.9110 4.3439 4.3439 4.5394 4.5394 4.9652 4.9652 5.1745 5.1745 5.8156 5.8156 6.4048 6.4048 8.1926 8.1926 9.0036 9.0036 10.8037 10.8037 10.9619 10.9619 k = 0.5977 0.0015-0.1986 ( 3646 PWs) bands (ev): -8.9496 -8.9496 -5.4174 -5.4174 -0.2672 -0.2672 0.4407 0.4407 1.0950 1.0950 2.3418 2.3418 2.8949 2.8949 2.9225 2.9225 3.5866 3.5866 3.6426 3.6426 3.7700 3.7700 3.9161 3.9161 4.3461 4.3461 4.5694 4.5694 5.0281 5.0281 5.2094 5.2094 5.8515 5.8515 6.4296 6.4296 8.0958 8.0958 9.0532 9.0532 10.7857 10.7857 10.9214 10.9214 k = 0.5912 0.0114-0.1793 ( 3646 PWs) bands (ev): -8.9672 -8.9672 -5.4287 -5.4287 -0.2154 -0.2154 0.4529 0.4529 1.0788 1.0788 2.3262 2.3262 2.8907 2.8907 2.9188 2.9188 3.5954 3.5954 3.6501 3.6501 3.7822 3.7822 3.9209 3.9209 4.3464 4.3464 4.5978 4.5978 5.0911 5.0911 5.2497 5.2497 5.8849 5.8849 6.4536 6.4536 7.9979 7.9979 9.1061 9.1061 10.6932 10.6932 10.9540 10.9540 k = 0.5847 0.0213-0.1599 ( 3650 PWs) bands (ev): -8.9838 -8.9838 -5.4393 -5.4393 -0.1666 -0.1666 0.4655 0.4655 1.0637 1.0637 2.3106 2.3106 2.8867 2.8867 2.9153 2.9153 3.6036 3.6036 3.6571 3.6571 3.7939 3.7939 3.9254 3.9254 4.3456 4.3456 4.6241 4.6241 5.1529 5.1529 5.2959 5.2959 5.9154 5.9154 6.4768 6.4768 7.8989 7.8989 9.1621 9.1621 10.5874 10.5874 11.0003 11.0003 k = 0.5782 0.0312-0.1406 ( 3650 PWs) bands (ev): -8.9995 -8.9995 -5.4494 -5.4494 -0.1211 -0.1211 0.4786 0.4786 1.0499 1.0499 2.2951 2.2951 2.8830 2.8830 2.9120 2.9120 3.6113 3.6113 3.6639 3.6639 3.8051 3.8051 3.9298 3.9298 4.3439 4.3439 4.6481 4.6481 5.2129 5.2129 5.3477 5.3477 5.9428 5.9428 6.4991 6.4991 7.7992 7.7992 9.2211 9.2211 10.4829 10.4829 11.0467 11.0467 k = 0.5717 0.0410-0.1212 ( 3656 PWs) bands (ev): -9.0141 -9.0141 -5.4588 -5.4588 -0.0795 -0.0795 0.4925 0.4925 1.0373 1.0373 2.2798 2.2798 2.8795 2.8795 2.9089 2.9089 3.6183 3.6183 3.6702 3.6702 3.8156 3.8156 3.9341 3.9341 4.3416 4.3416 4.6695 4.6695 5.2715 5.2715 5.4038 5.4038 5.9669 5.9669 6.5206 6.5206 7.6991 7.6991 9.2827 9.2827 10.3836 10.3836 11.0899 11.0899 k = 0.5652 0.0509-0.1019 ( 3660 PWs) bands (ev): -9.0276 -9.0276 -5.4675 -5.4675 -0.0420 -0.0420 0.5071 0.5071 1.0261 1.0261 2.2649 2.2649 2.8763 2.8763 2.9060 2.9060 3.6246 3.6246 3.6761 3.6761 3.8253 3.8253 3.9382 3.9382 4.3392 4.3392 4.6885 4.6885 5.3298 5.3298 5.4623 5.4623 5.9875 5.9875 6.5411 6.5411 7.5990 7.5990 9.3464 9.3464 10.2911 10.2911 11.1280 11.1280 k = 0.5586 0.0608-0.0825 ( 3660 PWs) bands (ev): -9.0399 -9.0399 -5.4755 -5.4755 -0.0089 -0.0089 0.5223 0.5223 1.0161 1.0161 2.2506 2.2506 2.8733 2.8733 2.9034 2.9034 3.6304 3.6304 3.6817 3.6817 3.8340 3.8340 3.9423 3.9423 4.3366 4.3366 4.7051 4.7051 5.3885 5.3885 5.5211 5.5211 6.0046 6.0046 6.5605 6.5605 7.4997 7.4997 9.4114 9.4114 10.2066 10.2066 11.1595 11.1595 k = 0.5521 0.0707-0.0631 ( 3660 PWs) bands (ev): -9.0511 -9.0511 -5.4828 -5.4828 0.0197 0.0197 0.5378 0.5378 1.0075 1.0075 2.2371 2.2371 2.8707 2.8707 2.9010 2.9010 3.6355 3.6355 3.6869 3.6869 3.8417 3.8417 3.9463 3.9463 4.3340 4.3340 4.7193 4.7193 5.4482 5.4482 5.5787 5.5787 6.0179 6.0179 6.5786 6.5786 7.4019 7.4019 9.4768 9.4768 10.1307 10.1307 11.1832 11.1832 k = 0.5456 0.0806-0.0438 ( 3656 PWs) bands (ev): -9.0610 -9.0610 -5.4892 -5.4892 0.0439 0.0439 0.5533 0.5533 1.0002 1.0002 2.2245 2.2245 2.8683 2.8683 2.8989 2.8989 3.6400 3.6400 3.6916 3.6916 3.8484 3.8484 3.9502 3.9502 4.3316 4.3316 4.7313 4.7313 5.5085 5.5085 5.6338 5.6338 6.0274 6.0274 6.5953 6.5953 7.3069 7.3069 9.5413 9.5413 10.0642 10.0642 11.1984 11.1984 k = 0.5391 0.0905-0.0244 ( 3658 PWs) bands (ev): -9.0697 -9.0697 -5.4949 -5.4949 0.0640 0.0640 0.5682 0.5682 0.9941 0.9941 2.2129 2.2129 2.8662 2.8662 2.8970 2.8970 3.6438 3.6438 3.6958 3.6958 3.8540 3.8540 3.9539 3.9539 4.3294 4.3294 4.7412 4.7412 5.5684 5.5684 5.6858 5.6858 6.0328 6.0328 6.6102 6.6102 7.2161 7.2161 9.6030 9.6030 10.0075 10.0075 11.2049 11.2049 k = 0.5326 0.1004-0.0051 ( 3660 PWs) bands (ev): -9.0771 -9.0771 -5.4997 -5.4997 0.0803 0.0803 0.5821 0.5821 0.9892 0.9892 2.2028 2.2028 2.8645 2.8645 2.8954 2.8954 3.6470 3.6470 3.6995 3.6995 3.8586 3.8586 3.9572 3.9572 4.3274 4.3274 4.7493 4.7493 5.6263 5.6263 5.7346 5.7346 6.0339 6.0339 6.6232 6.6232 7.1315 7.1315 9.6596 9.6596 9.9614 9.9614 11.2033 11.2033 k = 0.5261 0.1103 0.0143 ( 3656 PWs) bands (ev): -9.0831 -9.0831 -5.5036 -5.5036 0.0930 0.0930 0.5942 0.5942 0.9854 0.9854 2.1942 2.1942 2.8630 2.8630 2.8941 2.8941 3.6496 3.6496 3.7025 3.7025 3.8623 3.8623 3.9602 3.9602 4.3258 4.3258 4.7557 4.7557 5.6790 5.6790 5.7811 5.7811 6.0301 6.0301 6.6340 6.6340 7.0554 7.0554 9.7078 9.7078 9.9271 9.9271 11.1956 11.1956 k = 0.5195 0.1202 0.0336 ( 3660 PWs) bands (ev): -9.0879 -9.0879 -5.5067 -5.5067 0.1024 0.1024 0.6042 0.6042 0.9826 0.9826 2.1872 2.1872 2.8619 2.8619 2.8931 2.8931 3.6515 3.6515 3.7049 3.7049 3.8650 3.8650 3.9627 3.9627 4.3245 4.3245 4.7605 4.7605 5.7230 5.7230 5.8265 5.8265 6.0207 6.0207 6.6423 6.6423 6.9908 6.9908 9.7433 9.7433 9.9064 9.9064 11.1843 11.1843 k = 0.5130 0.1301 0.0530 ( 3660 PWs) bands (ev): -9.0913 -9.0913 -5.5090 -5.5090 0.1090 0.1090 0.6117 0.6117 0.9807 0.9807 2.1821 2.1821 2.8610 2.8610 2.8923 2.8923 3.6529 3.6529 3.7067 3.7067 3.8669 3.8669 3.9645 3.9645 4.3236 4.3236 4.7639 4.7639 5.7550 5.7550 5.8713 5.8713 6.0050 6.0050 6.6481 6.6481 6.9412 6.9412 9.7632 9.7632 9.8997 9.8997 11.1728 11.1728 k = 0.5065 0.1400 0.0724 ( 3662 PWs) bands (ev): -9.0933 -9.0933 -5.5103 -5.5103 0.1129 0.1129 0.6163 0.6163 0.9796 0.9796 2.1790 2.1790 2.8605 2.8605 2.8919 2.8919 3.6538 3.6538 3.7077 3.7077 3.8680 3.8680 3.9656 3.9656 4.3230 4.3230 4.7659 4.7659 5.7739 5.7739 5.9138 5.9138 5.9821 5.9821 6.6514 6.6514 6.9099 6.9099 9.7706 9.7706 9.9014 9.9014 11.1644 11.1644 k = 0.5000 0.1499 0.0917 ( 3670 PWs) bands (ev): -9.0940 -9.0940 -5.5107 -5.5107 0.1141 0.1141 0.6178 0.6178 0.9792 0.9792 2.1780 2.1780 2.8603 2.8603 2.8917 2.8917 3.6540 3.6540 3.7081 3.7081 3.8684 3.8684 3.9660 3.9660 4.3228 4.3228 4.7665 4.7665 5.7802 5.7802 5.9485 5.9485 5.9542 5.9542 6.6524 6.6524 6.8992 6.8992 9.7720 9.7720 9.9032 9.9032 11.1613 11.1613 k = 0.5000 0.1499 0.0917 ( 3670 PWs) bands (ev): -9.0940 -9.0940 -5.5107 -5.5107 0.1141 0.1141 0.6178 0.6178 0.9792 0.9792 2.1780 2.1780 2.8603 2.8603 2.8917 2.8917 3.6540 3.6540 3.7081 3.7081 3.8684 3.8684 3.9660 3.9660 4.3228 4.3228 4.7665 4.7665 5.7802 5.7802 5.9485 5.9485 5.9542 5.9542 6.6524 6.6524 6.8992 6.8992 9.7720 9.7720 9.9032 9.9032 11.1613 11.1613 k = 0.4792 0.1436 0.0879 ( 3670 PWs) bands (ev): -9.0941 -9.0941 -5.5104 -5.5104 0.1139 0.1139 0.6178 0.6178 0.9769 0.9769 2.1797 2.1797 2.8604 2.8604 2.8918 2.8918 3.6541 3.6541 3.7081 3.7081 3.8680 3.8680 3.9657 3.9657 4.3192 4.3192 4.7726 4.7726 5.7778 5.7778 5.9518 5.9518 5.9535 5.9535 6.6541 6.6541 6.8984 6.8984 9.7702 9.7702 9.9011 9.9011 11.1608 11.1608 k = 0.4583 0.1374 0.0841 ( 3661 PWs) bands (ev): -9.0942 -9.0942 -5.5095 -5.5095 0.1132 0.1132 0.6178 0.6178 0.9702 0.9702 2.1847 2.1847 2.8605 2.8605 2.8920 2.8920 3.6544 3.6544 3.7082 3.7082 3.8669 3.8669 3.9649 3.9649 4.3092 4.3092 4.7902 4.7902 5.7714 5.7714 5.9515 5.9515 5.9611 5.9611 6.6593 6.6593 6.8963 6.8963 9.7648 9.7648 9.8949 9.8949 11.1594 11.1594 k = 0.4375 0.1311 0.0802 ( 3661 PWs) bands (ev): -9.0945 -9.0945 -5.5080 -5.5080 0.1121 0.1121 0.6178 0.6178 0.9592 0.9592 2.1927 2.1927 2.8607 2.8607 2.8924 2.8924 3.6547 3.6547 3.7083 3.7083 3.8651 3.8651 3.9635 3.9635 4.2941 4.2941 4.8178 4.8178 5.7619 5.7619 5.9482 5.9482 5.9752 5.9752 6.6678 6.6678 6.8927 6.8927 9.7559 9.7559 9.8847 9.8847 11.1565 11.1565 k = 0.4167 0.1249 0.0764 ( 3661 PWs) bands (ev): -9.0949 -9.0949 -5.5060 -5.5060 0.1105 0.1105 0.6178 0.6178 0.9445 0.9445 2.2035 2.2035 2.8610 2.8610 2.8929 2.8929 3.6552 3.6552 3.7084 3.7084 3.8627 3.8627 3.9616 3.9616 4.2755 4.2755 4.8537 4.8537 5.7506 5.7506 5.9437 5.9437 5.9929 5.9929 6.6793 6.6793 6.8876 6.8876 9.7437 9.7437 9.8708 9.8708 11.1513 11.1513 k = 0.3958 0.1186 0.0726 ( 3655 PWs) bands (ev): -9.0954 -9.0954 -5.5034 -5.5034 0.1084 0.1084 0.6178 0.6178 0.9264 0.9264 2.2166 2.2166 2.8615 2.8615 2.8936 2.8936 3.6559 3.6559 3.7086 3.7086 3.8596 3.8596 3.9592 3.9592 4.2550 4.2550 4.8963 4.8963 5.7385 5.7385 5.9383 5.9383 6.0130 6.0130 6.6937 6.6937 6.8811 6.8811 9.7284 9.7284 9.8532 9.8532 11.1425 11.1425 k = 0.3750 0.1124 0.0688 ( 3655 PWs) bands (ev): -9.0960 -9.0960 -5.5003 -5.5003 0.1059 0.1059 0.6179 0.6179 0.9056 0.9056 2.2316 2.2316 2.8619 2.8619 2.8943 2.8943 3.6567 3.6567 3.7087 3.7087 3.8560 3.8560 3.9564 3.9564 4.2335 4.2335 4.9442 4.9442 5.7262 5.7262 5.9321 5.9321 6.0349 6.0349 6.7107 6.7107 6.8732 6.8732 9.7103 9.7103 9.8323 9.8323 11.1290 11.1290 k = 0.3542 0.1062 0.0650 ( 3655 PWs) bands (ev): -9.0966 -9.0966 -5.4968 -5.4968 0.1030 0.1030 0.6179 0.6179 0.8828 0.8828 2.2480 2.2480 2.8624 2.8624 2.8952 2.8952 3.6576 3.6576 3.7089 3.7089 3.8519 3.8519 3.9531 3.9531 4.2119 4.2119 4.9965 4.9965 5.7141 5.7141 5.9254 5.9254 6.0579 6.0579 6.7299 6.7299 6.8637 6.8637 9.6896 9.6896 9.8086 9.8086 11.1093 11.1093 k = 0.3333 0.0999 0.0611 ( 3652 PWs) bands (ev): -9.0973 -9.0973 -5.4929 -5.4929 0.0996 0.0996 0.6179 0.6179 0.8584 0.8584 2.2653 2.2653 2.8629 2.8629 2.8961 2.8961 3.6587 3.6587 3.7092 3.7092 3.8474 3.8474 3.9495 3.9495 4.1907 4.1907 5.0523 5.0523 5.7023 5.7023 5.9182 5.9182 6.0817 6.0817 6.7510 6.7510 6.8529 6.8529 9.6668 9.6668 9.7823 9.7823 11.0826 11.0826 k = 0.3125 0.0937 0.0573 ( 3676 PWs) bands (ev): -9.0981 -9.0981 -5.4887 -5.4887 0.0957 0.0957 0.6179 0.6179 0.8332 0.8332 2.2832 2.2832 2.8635 2.8635 2.8970 2.8970 3.6597 3.6597 3.7093 3.7093 3.8424 3.8424 3.9454 3.9454 4.1702 4.1702 5.1108 5.1108 5.6912 5.6912 5.9108 5.9108 6.1057 6.1057 6.7736 6.7736 6.8406 6.8406 9.6422 9.6422 9.7539 9.7539 11.0486 11.0486 k = 0.2917 0.0874 0.0535 ( 3676 PWs) bands (ev): -9.0990 -9.0990 -5.4843 -5.4843 0.0914 0.0914 0.6179 0.6179 0.8076 0.8076 2.3012 2.3012 2.8641 2.8641 2.8981 2.8981 3.6609 3.6609 3.7096 3.7096 3.8373 3.8373 3.9412 3.9412 4.1508 4.1508 5.1716 5.1716 5.6807 5.6807 5.9033 5.9033 6.1296 6.1296 6.7974 6.7974 6.8269 6.8269 9.6163 9.6163 9.7239 9.7239 11.0078 11.0078 k = 0.2708 0.0812 0.0497 ( 3676 PWs) bands (ev): -9.0998 -9.0998 -5.4797 -5.4797 0.0868 0.0868 0.6179 0.6179 0.7822 0.7822 2.3189 2.3189 2.8648 2.8648 2.8992 2.8992 3.6623 3.6623 3.7100 3.7100 3.8320 3.8320 3.9368 3.9368 4.1326 4.1326 5.2340 5.2340 5.6711 5.6711 5.8959 5.8959 6.1531 6.1531 6.8119 6.8119 6.8219 6.8219 9.5895 9.5895 9.6927 9.6927 10.9614 10.9614 k = 0.2500 0.0749 0.0459 ( 3673 PWs) bands (ev): -9.1007 -9.1007 -5.4750 -5.4750 0.0818 0.0818 0.6179 0.6179 0.7574 0.7574 2.3362 2.3362 2.8654 2.8654 2.9003 2.9003 3.6637 3.6637 3.7103 3.7103 3.8267 3.8267 3.9324 3.9324 4.1156 4.1156 5.2975 5.2975 5.6622 5.6622 5.8887 5.8887 6.1758 6.1758 6.7957 6.7957 6.8468 6.8468 9.5622 9.5622 9.6610 9.6610 10.9108 10.9108 k = 0.2292 0.0687 0.0420 ( 3673 PWs) bands (ev): -9.1015 -9.1015 -5.4702 -5.4702 0.0765 0.0765 0.6180 0.6180 0.7337 0.7337 2.3527 2.3527 2.8661 2.8661 2.9015 2.9015 3.6651 3.6651 3.7107 3.7107 3.8214 3.8214 3.9279 3.9279 4.0999 4.0999 5.3615 5.3615 5.6543 5.6543 5.8818 5.8818 6.1972 6.1972 6.7783 6.7783 6.8717 6.8717 9.5349 9.5349 9.6291 9.6291 10.8581 10.8581 k = 0.2083 0.0624 0.0382 ( 3673 PWs) bands (ev): -9.1024 -9.1024 -5.4656 -5.4656 0.0711 0.0711 0.6180 0.6180 0.7113 0.7113 2.3683 2.3683 2.8667 2.8667 2.9026 2.9026 3.6666 3.6666 3.7112 3.7112 3.8162 3.8162 3.9234 3.9234 4.0855 4.0855 5.4252 5.4252 5.6474 5.6474 5.8754 5.8754 6.2169 6.2169 6.7602 6.7602 6.8963 6.8963 9.5081 9.5081 9.5976 9.5976 10.8047 10.8047 k = 0.1875 0.0562 0.0344 ( 3667 PWs) bands (ev): -9.1032 -9.1032 -5.4611 -5.4611 0.0656 0.0656 0.6181 0.6181 0.6906 0.6906 2.3829 2.3829 2.8674 2.8674 2.9036 2.9036 3.6681 3.6681 3.7117 3.7117 3.8112 3.8112 3.9190 3.9190 4.0725 4.0725 5.4879 5.4879 5.6418 5.6418 5.8693 5.8693 6.2344 6.2344 6.7415 6.7415 6.9201 6.9201 9.4821 9.4821 9.5671 9.5671 10.7523 10.7523 k = 0.1667 0.0500 0.0306 ( 3667 PWs) bands (ev): -9.1040 -9.1040 -5.4568 -5.4568 0.0601 0.0601 0.6181 0.6181 0.6717 0.6717 2.3961 2.3961 2.8680 2.8680 2.9047 2.9047 3.6695 3.6695 3.7122 3.7122 3.8065 3.8065 3.9148 3.9148 4.0608 4.0608 5.5475 5.5475 5.6388 5.6388 5.8638 5.8638 6.2493 6.2493 6.7226 6.7226 6.9427 6.9427 9.4574 9.4574 9.5380 9.5380 10.7023 10.7023 k = 0.1458 0.0437 0.0267 ( 3661 PWs) bands (ev): -9.1047 -9.1047 -5.4529 -5.4529 0.0548 0.0548 0.6181 0.6181 0.6548 0.6548 2.4080 2.4080 2.8686 2.8686 2.9056 2.9056 3.6709 3.6709 3.7127 3.7127 3.8021 3.8021 3.9109 3.9109 4.0505 4.0505 5.5960 5.5960 5.6457 5.6457 5.8589 5.8589 6.2609 6.2609 6.7042 6.7042 6.9639 6.9639 9.4345 9.4345 9.5109 9.5109 10.6557 10.6557 k = 0.1250 0.0375 0.0229 ( 3652 PWs) bands (ev): -9.1053 -9.1053 -5.4493 -5.4493 0.0498 0.0498 0.6182 0.6182 0.6400 0.6400 2.4184 2.4184 2.8691 2.8691 2.9065 2.9065 3.6722 3.6722 3.7132 3.7132 3.7982 3.7982 3.9074 3.9074 4.0416 4.0416 5.6124 5.6124 5.6826 5.6826 5.8545 5.8545 6.2688 6.2688 6.6867 6.6867 6.9831 6.9831 9.4137 9.4137 9.4863 9.4863 10.6135 10.6135 k = 0.1042 0.0312 0.0191 ( 3640 PWs) bands (ev): -9.1059 -9.1059 -5.4461 -5.4461 0.0453 0.0453 0.6183 0.6183 0.6275 0.6275 2.4274 2.4274 2.8695 2.8695 2.9073 2.9073 3.6734 3.6734 3.7137 3.7137 3.7948 3.7948 3.9044 3.9044 4.0341 4.0341 5.6132 5.6132 5.7319 5.7319 5.8508 5.8508 6.2729 6.2729 6.6709 6.6709 7.0000 7.0000 9.3954 9.3954 9.4646 9.4646 10.5765 10.5765 k = 0.0833 0.0250 0.0153 ( 3640 PWs) bands (ev): -9.1064 -9.1064 -5.4434 -5.4434 0.0413 0.0413 0.6172 0.6172 0.6183 0.6183 2.4348 2.4348 2.8699 2.8699 2.9079 2.9079 3.6744 3.6744 3.7141 3.7141 3.7918 3.7918 3.9016 3.9016 4.0279 4.0279 5.6116 5.6116 5.7790 5.7790 5.8478 5.8478 6.2732 6.2732 6.6573 6.6573 7.0144 7.0144 9.3799 9.3799 9.4462 9.4462 10.5454 10.5454 k = 0.0625 0.0187 0.0115 ( 3630 PWs) bands (ev): -9.1068 -9.1068 -5.4413 -5.4413 0.0381 0.0381 0.6092 0.6092 0.6183 0.6183 2.4405 2.4405 2.8702 2.8702 2.9084 2.9084 3.6754 3.6754 3.7147 3.7147 3.7895 3.7895 3.8995 3.8995 4.0232 4.0232 5.6099 5.6099 5.8198 5.8198 5.8454 5.8454 6.2706 6.2706 6.6465 6.6465 7.0259 7.0259 9.3676 9.3676 9.4315 9.4315 10.5207 10.5207 k = 0.0417 0.0125 0.0076 ( 3630 PWs) bands (ev): -9.1070 -9.1070 -5.4397 -5.4397 0.0357 0.0357 0.6035 0.6035 0.6183 0.6183 2.4447 2.4447 2.8705 2.8705 2.9088 2.9088 3.6760 3.6760 3.7149 3.7149 3.7877 3.7877 3.8979 3.8979 4.0198 4.0198 5.6086 5.6086 5.8436 5.8436 5.8518 5.8518 6.2663 6.2663 6.6387 6.6387 7.0343 7.0343 9.3586 9.3586 9.4207 9.4207 10.5027 10.5027 k = 0.0208 0.0062 0.0038 ( 3636 PWs) bands (ev): -9.1072 -9.1072 -5.4388 -5.4388 0.0342 0.0342 0.6000 0.6000 0.6183 0.6183 2.4471 2.4471 2.8705 2.8705 2.9089 2.9089 3.6763 3.6763 3.7151 3.7151 3.7866 3.7866 3.8969 3.8969 4.0177 4.0177 5.6078 5.6078 5.8426 5.8426 5.8725 5.8725 6.2625 6.2625 6.6340 6.6340 7.0394 7.0394 9.3531 9.3531 9.4142 9.4142 10.4919 10.4919 k = 0.0000 0.0000 0.0000 ( 3633 PWs) bands (ev): -9.1073 -9.1073 -5.4385 -5.4385 0.0337 0.0337 0.5989 0.5989 0.6183 0.6183 2.4480 2.4480 2.8706 2.8706 2.9090 2.9090 3.6764 3.6764 3.7151 3.7151 3.7864 3.7864 3.8967 3.8967 4.0170 4.0170 5.6075 5.6075 5.8422 5.8422 5.8797 5.8797 6.2609 6.2609 6.6325 6.6325 7.0411 7.0411 9.3513 9.3513 9.4120 9.4120 10.4882 10.4882 k = 0.0000 0.0000 0.0000 ( 3633 PWs) bands (ev): -9.1073 -9.1073 -5.4385 -5.4385 0.0337 0.0337 0.5989 0.5989 0.6183 0.6183 2.4480 2.4480 2.8706 2.8706 2.9090 2.9090 3.6764 3.6764 3.7151 3.7151 3.7864 3.7864 3.8967 3.8967 4.0170 4.0170 5.6075 5.6075 5.8422 5.8422 5.8797 5.8797 6.2609 6.2609 6.6325 6.6325 7.0411 7.0411 9.3513 9.3513 9.4120 9.4120 10.4882 10.4882 k = 0.0066-0.0100-0.0196 ( 3633 PWs) bands (ev): -9.1066 -9.1066 -5.4381 -5.4381 0.0331 0.0331 0.5991 0.5991 0.6170 0.6170 2.4481 2.4481 2.8708 2.8708 2.9092 2.9092 3.6762 3.6762 3.7148 3.7148 3.7858 3.7858 3.8962 3.8962 4.0169 4.0169 5.6018 5.6018 5.8298 5.8298 5.8777 5.8777 6.2736 6.2736 6.6339 6.6339 7.0397 7.0397 9.3527 9.3527 9.4132 9.4132 10.4911 10.4911 k = 0.0132-0.0201-0.0393 ( 3637 PWs) bands (ev): -9.1044 -9.1044 -5.4370 -5.4370 0.0312 0.0312 0.5991 0.5991 0.6139 0.6139 2.4486 2.4486 2.8715 2.8715 2.9098 2.9098 3.6754 3.6754 3.7139 3.7139 3.7840 3.7840 3.8947 3.8947 4.0165 4.0165 5.5840 5.5840 5.7978 5.7978 5.8726 5.8726 6.3046 6.3046 6.6395 6.6395 7.0358 7.0358 9.3538 9.3538 9.4202 9.4202 10.4998 10.4998 k = 0.0198-0.0301-0.0589 ( 3645 PWs) bands (ev): -9.1009 -9.1009 -5.4350 -5.4350 0.0279 0.0279 0.5960 0.5960 0.6120 0.6120 2.4494 2.4494 2.8725 2.8725 2.9108 2.9108 3.6740 3.6740 3.7124 3.7124 3.7810 3.7810 3.8924 3.8924 4.0158 4.0158 5.5533 5.5533 5.7572 5.7572 5.8646 5.8646 6.3396 6.3396 6.6523 6.6523 7.0306 7.0306 9.3486 9.3486 9.4396 9.4396 10.5140 10.5140 k = 0.0264-0.0401-0.0785 ( 3643 PWs) bands (ev): -9.0960 -9.0960 -5.4324 -5.4324 0.0229 0.0229 0.5874 0.5874 0.6141 0.6141 2.4504 2.4504 2.8741 2.8741 2.9122 2.9122 3.6722 3.6722 3.7104 3.7104 3.7767 3.7767 3.8893 3.8893 4.0148 4.0148 5.5096 5.5096 5.7159 5.7159 5.8536 5.8536 6.3653 6.3653 6.6760 6.6760 7.0265 7.0265 9.3361 9.3361 9.4732 9.4732 10.5334 10.5334 k = 0.0330-0.0502-0.0982 ( 3643 PWs) bands (ev): -9.0896 -9.0896 -5.4289 -5.4289 0.0159 0.0159 0.5748 0.5748 0.6191 0.6191 2.4518 2.4518 2.8760 2.8760 2.9139 2.9139 3.6699 3.6699 3.7078 3.7078 3.7711 3.7711 3.8856 3.8856 4.0135 4.0135 5.4554 5.4554 5.6760 5.6760 5.8396 5.8396 6.3745 6.3745 6.7093 6.7093 7.0276 7.0276 9.3186 9.3186 9.5197 9.5197 10.5577 10.5577 k = 0.0396-0.0602-0.1178 ( 3645 PWs) bands (ev): -9.0819 -9.0819 -5.4248 -5.4248 0.0065 0.0065 0.5598 0.5598 0.6260 0.6260 2.4535 2.4535 2.8783 2.8783 2.9160 2.9160 3.6670 3.6670 3.7046 3.7046 3.7642 3.7642 3.8815 3.8815 4.0119 4.0119 5.3943 5.3943 5.6367 5.6367 5.8226 5.8226 6.3676 6.3676 6.7429 6.7429 7.0410 7.0410 9.2985 9.2985 9.5779 9.5779 10.5862 10.5862 k = 0.0463-0.0702-0.1374 ( 3643 PWs) bands (ev): -9.0729 -9.0729 -5.4199 -5.4199 -0.0057 -0.0057 0.5432 0.5432 0.6347 0.6347 2.4554 2.4554 2.8810 2.8810 2.9185 2.9185 3.6635 3.6635 3.7009 3.7009 3.7559 3.7559 3.8770 3.8770 4.0099 4.0099 5.3296 5.3296 5.5959 5.5959 5.8024 5.8024 6.3481 6.3481 6.7650 6.7650 7.0744 7.0744 9.2775 9.2775 9.6470 9.6470 10.6185 10.6185 k = 0.0529-0.0803-0.1571 ( 3651 PWs) bands (ev): -9.0626 -9.0626 -5.4144 -5.4144 -0.0213 -0.0213 0.5255 0.5255 0.6452 0.6452 2.4575 2.4575 2.8841 2.8841 2.9214 2.9214 3.6594 3.6594 3.6965 3.6965 3.7462 3.7462 3.8722 3.8722 4.0076 4.0076 5.2638 5.2638 5.5524 5.5524 5.7791 5.7791 6.3198 6.3198 6.7700 6.7700 7.1294 7.1294 9.2570 9.2570 9.7264 9.7264 10.6540 10.6540 k = 0.0595-0.0903-0.1767 ( 3649 PWs) bands (ev): -9.0510 -9.0510 -5.4082 -5.4082 -0.0407 -0.0407 0.5075 0.5075 0.6576 0.6576 2.4599 2.4599 2.8877 2.8877 2.9246 2.9246 3.6547 3.6547 3.6914 3.6914 3.7355 3.7355 3.8674 3.8674 4.0049 4.0049 5.1983 5.1983 5.5052 5.5052 5.7527 5.7527 6.2851 6.2851 6.7611 6.7611 7.2009 7.2009 9.2381 9.2381 9.8158 9.8158 10.6921 10.6921 k = 0.0661-0.1003-0.1963 ( 3645 PWs) bands (ev): -9.0381 -9.0381 -5.4013 -5.4013 -0.0642 -0.0642 0.4897 0.4897 0.6719 0.6719 2.4625 2.4625 2.8916 2.8916 2.9283 2.9283 3.6494 3.6494 3.6854 3.6854 3.7238 3.7238 3.8625 3.8625 4.0019 4.0019 5.1342 5.1342 5.4539 5.4539 5.7229 5.7229 6.2459 6.2459 6.7432 6.7432 7.2823 7.2823 9.2217 9.2217 9.9145 9.9145 10.7324 10.7324 k = 0.0727-0.1104-0.2159 ( 3647 PWs) bands (ev): -9.0241 -9.0241 -5.3939 -5.3939 -0.0921 -0.0921 0.4724 0.4724 0.6883 0.6883 2.4653 2.4653 2.8957 2.8957 2.9323 2.9323 3.6434 3.6434 3.6780 3.6780 3.7118 3.7118 3.8575 3.8575 3.9984 3.9984 5.0719 5.0719 5.3986 5.3986 5.6899 5.6899 6.2036 6.2036 6.7201 6.7201 7.3694 7.3694 9.2084 9.2084 10.0220 10.0220 10.7741 10.7741 k = 0.0793-0.1204-0.2356 ( 3641 PWs) bands (ev): -9.0089 -9.0089 -5.3859 -5.3859 -0.1244 -0.1244 0.4559 0.4559 0.7068 0.7068 2.4683 2.4683 2.9003 2.9003 2.9367 2.9367 3.6366 3.6366 3.6687 3.6687 3.7001 3.7001 3.8526 3.8526 3.9947 3.9947 5.0117 5.0117 5.3393 5.3393 5.6536 5.6536 6.1592 6.1592 6.6939 6.6939 7.4597 7.4597 9.1988 9.1988 10.1375 10.1375 10.8167 10.8167 k = 0.0859-0.1304-0.2552 ( 3639 PWs) bands (ev): -8.9926 -8.9926 -5.3773 -5.3773 -0.1610 -0.1610 0.4402 0.4402 0.7275 0.7275 2.4714 2.4714 2.9051 2.9051 2.9414 2.9414 3.6289 3.6289 3.6572 3.6572 3.6896 3.6896 3.8475 3.8475 3.9906 3.9906 4.9539 4.9539 5.2764 5.2764 5.6142 5.6142 6.1137 6.1137 6.6659 6.6659 7.5515 7.5515 9.1932 9.1932 10.2603 10.2603 10.8597 10.8597 k = 0.0925-0.1405-0.2748 ( 3639 PWs) bands (ev): -8.9753 -8.9753 -5.3683 -5.3683 -0.2016 -0.2016 0.4253 0.4253 0.7504 0.7504 2.4746 2.4746 2.9101 2.9101 2.9465 2.9465 3.6198 3.6198 3.6438 3.6438 3.6803 3.6803 3.8424 3.8424 3.9861 3.9861 4.8985 4.8985 5.2103 5.2103 5.5717 5.5717 6.0677 6.0677 6.6366 6.6366 7.6442 7.6442 9.1919 9.1919 10.3893 10.3893 10.9024 10.9024 k = 0.0991-0.1505-0.2945 ( 3641 PWs) bands (ev): -8.9571 -8.9571 -5.3588 -5.3588 -0.2458 -0.2458 0.4110 0.4110 0.7755 0.7755 2.4778 2.4778 2.9154 2.9154 2.9520 2.9520 3.6084 3.6084 3.6298 3.6298 3.6718 3.6718 3.8372 3.8372 3.9813 3.9813 4.8455 4.8455 5.1415 5.1415 5.5266 5.5266 6.0216 6.0216 6.6067 6.6067 7.7372 7.7372 9.1949 9.1949 10.5234 10.5234 10.9442 10.9442 k = 0.1057-0.1605-0.3141 ( 3645 PWs) bands (ev): -8.9379 -8.9379 -5.3489 -5.3489 -0.2931 -0.2931 0.3971 0.3971 0.8028 0.8028 2.4811 2.4811 2.9209 2.9209 2.9579 2.9579 3.5938 3.5938 3.6170 3.6170 3.6638 3.6638 3.8318 3.8318 3.9762 3.9762 4.7947 4.7947 5.0707 5.0707 5.4791 5.4791 5.9757 5.9757 6.5761 6.5761 7.8301 7.8301 9.2023 9.2023 10.6613 10.6613 10.9844 10.9844 k = 0.1123-0.1706-0.3337 ( 3641 PWs) bands (ev): -8.9179 -8.9179 -5.3387 -5.3387 -0.3429 -0.3429 0.3832 0.3832 0.8321 0.8321 2.4843 2.4843 2.9265 2.9265 2.9642 2.9642 3.5760 3.5760 3.6057 3.6057 3.6560 3.6560 3.8264 3.8264 3.9709 3.9709 4.7462 4.7462 4.9986 4.9986 5.4297 5.4297 5.9303 5.9303 6.5452 6.5452 7.9230 7.9230 9.2141 9.2141 10.8015 10.8015 11.0224 11.0224 k = 0.1189-0.1806-0.3534 ( 3637 PWs) bands (ev): -8.8971 -8.8971 -5.3281 -5.3281 -0.3945 -0.3945 0.3691 0.3691 0.8635 0.8635 2.4876 2.4876 2.9323 2.9323 2.9709 2.9709 3.5561 3.5561 3.5952 3.5952 3.6482 3.6482 3.8208 3.8208 3.9653 3.9653 4.6997 4.6997 4.9258 4.9258 5.3791 5.3791 5.8853 5.8853 6.5139 6.5139 8.0156 8.0156 9.2302 9.2302 10.9411 10.9411 11.0588 11.0588 k = 0.1256-0.1906-0.3730 ( 3635 PWs) bands (ev): -8.8757 -8.8757 -5.3173 -5.3173 -0.4476 -0.4476 0.3544 0.3544 0.8967 0.8967 2.4907 2.4907 2.9381 2.9381 2.9779 2.9779 3.5349 3.5349 3.5850 3.5850 3.6403 3.6403 3.8150 3.8150 3.9595 3.9595 4.6550 4.6550 4.8532 4.8532 5.3277 5.3277 5.8407 5.8407 6.4822 6.4822 8.1079 8.1079 9.2506 9.2506 11.0592 11.0592 11.1119 11.1119 k = 0.1322-0.2007-0.3926 ( 3635 PWs) bands (ev): -8.8536 -8.8536 -5.3063 -5.3063 -0.5014 -0.5014 0.3390 0.3390 0.9317 0.9317 2.4937 2.4937 2.9439 2.9439 2.9853 2.9853 3.5130 3.5130 3.5746 3.5746 3.6323 3.6323 3.8091 3.8091 3.9534 3.9534 4.6118 4.6118 4.7816 4.7816 5.2761 5.2761 5.7966 5.7966 6.4501 6.4501 8.1998 8.1998 9.2750 9.2750 11.0995 11.0995 11.2354 11.2354 k = 0.1388-0.2107-0.4123 ( 3631 PWs) bands (ev): -8.8311 -8.8311 -5.2951 -5.2951 -0.5556 -0.5556 0.3226 0.3226 0.9683 0.9683 2.4965 2.4965 2.9497 2.9497 2.9929 2.9929 3.4906 3.4906 3.5641 3.5641 3.6243 3.6243 3.8030 3.8030 3.9472 3.9472 4.5696 4.5696 4.7120 4.7120 5.2248 5.2248 5.7527 5.7527 6.4176 6.4176 8.2914 8.2914 9.3034 9.3034 11.1186 11.1186 11.3706 11.3706 k = 0.1454-0.2207-0.4319 ( 3637 PWs) bands (ev): -8.8082 -8.8082 -5.2838 -5.2838 -0.6095 -0.6095 0.3049 0.3049 1.0063 1.0063 2.4992 2.4992 2.9554 2.9554 3.0007 3.0007 3.4678 3.4678 3.5533 3.5533 3.6161 3.6161 3.7968 3.7968 3.9406 3.9406 4.5278 4.5278 4.6453 4.6453 5.1744 5.1744 5.7090 5.7090 6.3846 6.3846 8.3824 8.3824 9.3357 9.3357 11.1286 11.1286 11.5030 11.5030 k = 0.1520-0.2308-0.4515 ( 3639 PWs) bands (ev): -8.7849 -8.7849 -5.2725 -5.2725 -0.6628 -0.6628 0.2859 0.2859 1.0456 1.0456 2.5016 2.5016 2.9610 2.9610 3.0086 3.0086 3.4450 3.4450 3.5424 3.5424 3.6081 3.6081 3.7905 3.7905 3.9339 3.9339 4.4854 4.4854 4.5832 4.5832 5.1253 5.1253 5.6656 5.6656 6.3510 6.3510 8.4727 8.4727 9.3716 9.3716 11.1304 11.1304 11.6307 11.6307 k = 0.1586-0.2408-0.4712 ( 3637 PWs) bands (ev): -8.7615 -8.7615 -5.2611 -5.2611 -0.7150 -0.7150 0.2652 0.2652 1.0858 1.0858 2.5037 2.5037 2.9664 2.9664 3.0167 3.0167 3.4224 3.4224 3.5314 3.5314 3.6003 3.6003 3.7842 3.7842 3.9269 3.9269 4.4411 4.4411 4.5274 4.5274 5.0778 5.0778 5.6223 5.6223 6.3169 6.3169 8.5622 8.5622 9.4111 9.4111 11.1241 11.1241 11.7525 11.7525 k = 0.1652-0.2508-0.4908 ( 3637 PWs) bands (ev): -8.7379 -8.7379 -5.2498 -5.2498 -0.7657 -0.7657 0.2429 0.2429 1.1269 1.1269 2.5055 2.5055 2.9716 2.9716 3.0247 3.0247 3.4000 3.4000 3.5203 3.5203 3.5928 3.5928 3.7779 3.7779 3.9197 3.9197 4.3941 4.3941 4.4788 4.4788 5.0324 5.0324 5.5791 5.5791 6.2822 6.2822 8.6507 8.6507 9.4541 9.4541 11.1101 11.1101 11.8486 11.8486 k = 0.1718-0.2609-0.5104 ( 3637 PWs) bands (ev): -8.7144 -8.7144 -5.2386 -5.2386 -0.8147 -0.8147 0.2187 0.2187 1.1684 1.1684 2.5069 2.5069 2.9766 2.9766 3.0325 3.0325 3.3781 3.3781 3.5091 3.5091 3.5857 3.5857 3.7715 3.7715 3.9123 3.9123 4.3453 4.3453 4.4369 4.4369 4.9893 4.9893 5.5362 5.5362 6.2469 6.2469 8.7376 8.7376 9.5002 9.5002 11.0896 11.0896 11.7950 11.7950 k = 0.1784-0.2709-0.5301 ( 3639 PWs) bands (ev): -8.6909 -8.6909 -5.2275 -5.2275 -0.8615 -0.8615 0.1926 0.1926 1.2103 1.2103 2.5081 2.5081 2.9813 2.9813 3.0400 3.0400 3.3568 3.3568 3.4979 3.4979 3.5794 3.5794 3.7653 3.7653 3.9045 3.9045 4.2968 4.2968 4.3998 4.3998 4.9486 4.9486 5.4934 5.4934 6.2109 6.2109 8.8226 8.8226 9.5495 9.5495 11.0638 11.0638 11.7389 11.7389 k = 0.1850-0.2809-0.5497 ( 3641 PWs) bands (ev): -8.6677 -8.6677 -5.2166 -5.2166 -0.9058 -0.9058 0.1644 0.1644 1.2521 1.2521 2.5088 2.5088 2.9856 2.9856 3.0471 3.0471 3.3365 3.3365 3.4869 3.4869 3.5741 3.5741 3.7592 3.7592 3.8965 3.8965 4.2503 4.2503 4.3660 4.3660 4.9108 4.9108 5.4509 5.4509 6.1743 6.1743 8.9051 8.9051 9.6018 9.6018 11.0344 11.0344 11.6847 11.6847 k = 0.1916-0.2910-0.5693 ( 3635 PWs) bands (ev): -8.6448 -8.6448 -5.2060 -5.2060 -0.9474 -0.9474 0.1342 0.1342 1.2937 1.2937 2.5093 2.5093 2.9894 2.9894 3.0536 3.0536 3.3174 3.3174 3.4761 3.4761 3.5701 3.5701 3.7532 3.7532 3.8881 3.8881 4.2070 4.2070 4.3346 4.3346 4.8758 4.8758 5.4088 5.4088 6.1370 6.1370 8.9842 8.9842 9.6568 9.6568 11.0034 11.0034 11.6324 11.6324 k = 0.1982-0.3010-0.5890 ( 3629 PWs) bands (ev): -8.6223 -8.6223 -5.1956 -5.1956 -0.9861 -0.9861 0.1020 0.1020 1.3346 1.3346 2.5095 2.5095 2.9928 2.9928 3.0594 3.0594 3.2996 3.2996 3.4655 3.4655 3.5675 3.5675 3.7475 3.7475 3.8793 3.8793 4.1675 4.1675 4.3047 4.3047 4.8438 4.8438 5.3671 5.3671 6.0992 6.0992 9.0590 9.0590 9.7145 9.7145 10.9729 10.9729 11.5819 11.5819 k = 0.2049-0.3110-0.6086 ( 3633 PWs) bands (ev): -8.6004 -8.6004 -5.1855 -5.1855 -1.0215 -1.0215 0.0677 0.0677 1.3746 1.3746 2.5094 2.5094 2.9955 2.9955 3.0643 3.0643 3.2834 3.2834 3.4552 3.4552 3.5665 3.5665 3.7420 3.7420 3.8702 3.8702 4.1322 4.1322 4.2761 4.2761 4.8148 4.8148 5.3259 5.3259 6.0608 6.0608 9.1284 9.1284 9.7746 9.7746 10.9453 10.9453 11.5332 11.5332 k = 0.2115-0.3211-0.6282 ( 3633 PWs) bands (ev): -8.5791 -8.5791 -5.1758 -5.1758 -1.0536 -1.0536 0.0313 0.0313 1.4134 1.4134 2.5092 2.5092 2.9976 2.9976 3.0683 3.0683 3.2689 3.2689 3.4454 3.4454 3.5673 3.5673 3.7369 3.7369 3.8609 3.8609 4.1013 4.1013 4.2486 4.2486 4.7890 4.7890 5.2854 5.2854 6.0218 6.0218 9.1909 9.1909 9.8370 9.8370 10.9229 10.9229 11.4862 11.4862 k = 0.2181-0.3311-0.6478 ( 3635 PWs) bands (ev): -8.5585 -8.5585 -5.1664 -5.1664 -1.0820 -1.0820 -0.0070 -0.0070 1.4507 1.4507 2.5088 2.5088 2.9991 2.9991 3.0713 3.0713 3.2563 3.2563 3.4361 3.4361 3.5698 3.5698 3.7320 3.7320 3.8516 3.8516 4.0748 4.0748 4.2221 4.2221 4.7663 4.7663 5.2456 5.2456 5.9823 5.9823 9.2449 9.2449 9.9015 9.9015 10.9081 10.9081 11.4411 11.4411 k = 0.2247-0.3411-0.6675 ( 3631 PWs) bands (ev): -8.5388 -8.5388 -5.1575 -5.1575 -1.1067 -1.1067 -0.0472 -0.0472 1.4860 1.4860 2.5086 2.5086 2.9999 2.9999 3.0735 3.0735 3.2457 3.2457 3.4276 3.4276 3.5737 3.5737 3.7276 3.7276 3.8425 3.8425 4.0528 4.0528 4.1966 4.1966 4.7467 4.7467 5.2068 5.2068 5.9424 5.9424 9.2889 9.2889 9.9680 9.9680 10.9033 10.9033 11.3978 11.3978 k = 0.2313-0.3512-0.6871 ( 3621 PWs) bands (ev): -8.5200 -8.5200 -5.1489 -5.1489 -1.1275 -1.1275 -0.0891 -0.0891 1.5192 1.5192 2.5084 2.5084 3.0001 3.0001 3.0748 3.0748 3.2370 3.2370 3.4201 3.4201 3.5787 3.5787 3.7235 3.7235 3.8342 3.8342 4.0350 4.0350 4.1720 4.1720 4.7303 4.7303 5.1689 5.1689 5.9021 5.9021 9.3214 9.3214 10.0365 10.0365 10.9103 10.9103 11.3565 11.3565 k = 0.2379-0.3612-0.7067 ( 3618 PWs) bands (ev): -8.5022 -8.5022 -5.1409 -5.1409 -1.1445 -1.1445 -0.1325 -0.1325 1.5499 1.5499 2.5085 2.5085 2.9997 2.9997 3.0754 3.0754 3.2300 3.2300 3.4135 3.4135 3.5840 3.5840 3.7196 3.7196 3.8273 3.8273 4.0215 4.0215 4.1483 4.1483 4.7169 4.7169 5.1323 5.1323 5.8615 5.8615 9.3415 9.3415 10.1067 10.1067 10.9304 10.9304 11.3175 11.3175 k = 0.2445-0.3712-0.7264 ( 3622 PWs) bands (ev): -8.4855 -8.4855 -5.1333 -5.1333 -1.1574 -1.1574 -0.1774 -0.1774 1.5779 1.5779 2.5091 2.5091 2.9987 2.9987 3.0754 3.0754 3.2246 3.2246 3.4083 3.4083 3.5886 3.5886 3.7159 3.7159 3.8222 3.8222 4.0119 4.0119 4.1260 4.1260 4.7064 4.7064 5.0969 5.0969 5.8207 5.8207 9.3488 9.3488 10.1788 10.1788 10.9640 10.9640 11.2811 11.2811 k = 0.2511-0.3813-0.7460 ( 3620 PWs) bands (ev): -8.4698 -8.4698 -5.1262 -5.1262 -1.1662 -1.1662 -0.2234 -0.2234 1.6031 1.6031 2.5101 2.5101 2.9973 2.9973 3.0751 3.0751 3.2206 3.2206 3.4046 3.4046 3.5920 3.5920 3.7121 3.7121 3.8194 3.8194 4.0062 4.0062 4.1055 4.1055 4.6988 4.6988 5.0630 5.0630 5.7798 5.7798 9.3438 9.3438 10.2525 10.2525 11.0106 11.0106 11.2479 11.2479 k = 0.2577-0.3913-0.7656 ( 3622 PWs) bands (ev): -8.4554 -8.4554 -5.1196 -5.1196 -1.1711 -1.1711 -0.2703 -0.2703 1.6253 1.6253 2.5116 2.5116 2.9956 2.9956 3.0745 3.0745 3.2176 3.2176 3.4027 3.4027 3.5932 3.5932 3.7081 3.7081 3.8188 3.8188 4.0034 4.0034 4.0883 4.0883 4.6940 4.6940 5.0309 5.0309 5.7390 5.7390 9.3276 9.3276 10.3276 10.3276 11.0680 11.0680 11.2196 11.2196 k = 0.2643-0.4013-0.7853 ( 3610 PWs) bands (ev): -8.4422 -8.4422 -5.1135 -5.1135 -1.1721 -1.1721 -0.3178 -0.3178 1.6444 1.6444 2.5138 2.5138 2.9938 2.9938 3.0739 3.0739 3.2156 3.2156 3.4027 3.4027 3.5922 3.5922 3.7038 3.7038 3.8200 3.8200 4.0013 4.0013 4.0772 4.0772 4.6917 4.6917 5.0007 5.0007 5.6983 5.6983 9.3015 9.3015 10.4033 10.4033 11.1284 11.1284 11.2032 11.2032 k = 0.2709-0.4114-0.8049 ( 3614 PWs) bands (ev): -8.4303 -8.4303 -5.1079 -5.1079 -1.1693 -1.1693 -0.3655 -0.3655 1.6605 1.6605 2.5166 2.5166 2.9917 2.9917 3.0732 3.0732 3.2142 3.2142 3.4048 3.4048 3.5887 3.5887 3.6991 3.6991 3.8220 3.8220 3.9956 3.9956 4.0769 4.0769 4.6917 4.6917 4.9729 4.9729 5.6579 5.6579 9.2672 9.2672 10.4789 10.4789 11.1503 11.1503 11.2396 11.2396 k = 0.2775-0.4214-0.8245 ( 3612 PWs) bands (ev): -8.4197 -8.4197 -5.1029 -5.1029 -1.1630 -1.1630 -0.4130 -0.4130 1.6735 1.6735 2.5199 2.5199 2.9897 2.9897 3.0723 3.0723 3.2133 3.2133 3.4089 3.4089 3.5833 3.5833 3.6943 3.6943 3.8238 3.8238 3.9843 3.9843 4.0895 4.0895 4.6936 4.6936 4.9478 4.9478 5.6179 5.6179 9.2263 9.2263 10.5528 10.5528 11.1422 11.1422 11.3202 11.3202 k = 0.2842-0.4314-0.8442 ( 3616 PWs) bands (ev): -8.4104 -8.4104 -5.0984 -5.0984 -1.1535 -1.1535 -0.4597 -0.4597 1.6837 1.6837 2.5238 2.5238 2.9877 2.9877 3.0712 3.0712 3.2130 3.2130 3.4151 3.4151 3.5763 3.5763 3.6892 3.6892 3.8248 3.8248 3.9694 3.9694 4.1127 4.1127 4.6969 4.6969 4.9261 4.9261 5.5786 5.5786 9.1801 9.1801 10.6226 10.6226 11.1378 11.1378 11.4117 11.4117 k = 0.2908-0.4415-0.8638 ( 3618 PWs) bands (ev): -8.4023 -8.4023 -5.0943 -5.0943 -1.1414 -1.1414 -0.5049 -0.5049 1.6912 1.6912 2.5280 2.5280 2.9858 2.9858 3.0698 3.0698 3.2133 3.2133 3.4234 3.4234 3.5683 3.5683 3.6839 3.6839 3.8249 3.8249 3.9531 3.9531 4.1434 4.1434 4.7008 4.7008 4.9086 4.9086 5.5402 5.5402 9.1299 9.1299 10.6852 10.6852 11.1444 11.1444 11.5081 11.5081 k = 0.2974-0.4515-0.8834 ( 3616 PWs) bands (ev): -8.3955 -8.3955 -5.0909 -5.0909 -1.1275 -1.1275 -0.5477 -0.5477 1.6961 1.6961 2.5326 2.5326 2.9840 2.9840 3.0681 3.0681 3.2143 3.2143 3.4335 3.4335 3.5597 3.5597 3.6783 3.6783 3.8243 3.8243 3.9366 3.9366 4.1792 4.1792 4.7047 4.7047 4.8964 4.8964 5.5029 5.5029 9.0766 9.0766 10.7367 10.7367 11.1663 11.1663 11.6058 11.6058 k = 0.3040-0.4615-0.9031 ( 3616 PWs) bands (ev): -8.3900 -8.3900 -5.0879 -5.0879 -1.1131 -1.1131 -0.5868 -0.5868 1.6987 1.6987 2.5375 2.5375 2.9822 2.9822 3.0661 3.0661 3.2161 3.2161 3.4452 3.4452 3.5508 3.5508 3.6724 3.6724 3.8230 3.8230 3.9206 3.9206 4.2182 4.2182 4.7077 4.7077 4.8903 4.8903 5.4672 5.4672 9.0210 9.0210 10.7747 10.7747 11.2057 11.2057 11.7000 11.7000 k = 0.3106-0.4716-0.9227 ( 3610 PWs) bands (ev): -8.3857 -8.3857 -5.0854 -5.0854 -1.0997 -1.0997 -0.6203 -0.6203 1.6992 1.6992 2.5425 2.5425 2.9806 2.9806 3.0636 3.0636 3.2186 3.2186 3.4581 3.4581 3.5423 3.5423 3.6660 3.6660 3.8213 3.8213 3.9054 3.9054 4.2586 4.2586 4.7099 4.7099 4.8909 4.8909 5.4336 5.4336 8.9638 8.9638 10.8001 10.8001 11.2609 11.2609 11.7795 11.7795 k = 0.3172-0.4816-0.9423 ( 3614 PWs) bands (ev): -8.3826 -8.3826 -5.0834 -5.0834 -1.0897 -1.0897 -0.6460 -0.6460 1.6979 1.6979 2.5476 2.5476 2.9789 2.9789 3.0608 3.0608 3.2220 3.2220 3.4715 3.4715 3.5346 3.5346 3.6592 3.6592 3.8193 3.8193 3.8914 3.8914 4.2983 4.2983 4.7120 4.7120 4.8979 4.8979 5.4025 5.4025 8.9053 8.9053 10.8162 10.8162 11.3256 11.3256 11.8131 11.8131 k = 0.3238-0.4916-0.9620 ( 3612 PWs) bands (ev): -8.3806 -8.3806 -5.0819 -5.0819 -1.0857 -1.0857 -0.6611 -0.6611 1.6950 1.6950 2.5526 2.5526 2.9772 2.9772 3.0577 3.0577 3.2260 3.2260 3.4837 3.4837 3.5293 3.5293 3.6523 3.6523 3.8172 3.8172 3.8787 3.8787 4.3351 4.3351 4.7158 4.7158 4.9102 4.9102 5.3749 5.3749 8.8460 8.8460 10.8271 10.8271 11.3862 11.3862 11.7680 11.7680 k = 0.3304-0.5017-0.9816 ( 3610 PWs) bands (ev): -8.3796 -8.3796 -5.0808 -5.0808 -1.0901 -1.0901 -0.6636 -0.6636 1.6906 1.6906 2.5576 2.5576 2.9753 2.9753 3.0545 3.0545 3.2308 3.2308 3.4912 3.4912 3.5294 3.5294 3.6456 3.6456 3.8148 3.8148 3.8676 3.8676 4.3667 4.3667 4.7236 4.7236 4.9262 4.9262 5.3520 5.3520 8.7861 8.7861 10.8358 10.8358 11.4034 11.4034 11.7076 11.7076 k = 0.3370-0.5117-1.0012 ( 3614 PWs) bands (ev): -8.3797 -8.3797 -5.0802 -5.0802 -1.1035 -1.1035 -0.6525 -0.6525 1.6850 1.6850 2.5624 2.5624 2.9730 2.9730 3.0512 3.0512 3.2361 3.2361 3.4913 3.4913 3.5363 3.5363 3.6402 3.6402 3.8121 3.8121 3.8585 3.8585 4.3909 4.3909 4.7371 4.7371 4.9441 4.9441 5.3351 5.3351 8.7257 8.7257 10.8447 10.8447 11.3205 11.3205 11.7250 11.7250 k = 0.3436-0.5217-1.0209 ( 3616 PWs) bands (ev): -8.3806 -8.3806 -5.0799 -5.0799 -1.1252 -1.1252 -0.6289 -0.6289 1.6785 1.6785 2.5671 2.5671 2.9705 2.9705 3.0482 3.0482 3.2419 3.2419 3.4870 3.4870 3.5452 3.5452 3.6380 3.6380 3.8089 3.8089 3.8516 3.8516 4.4066 4.4066 4.7567 4.7567 4.9625 4.9625 5.3262 5.3262 8.6649 8.6649 10.8547 10.8547 11.1704 11.1704 11.8011 11.8011 k = 0.6564-0.3719-0.9291 ( 3616 PWs) bands (ev): -8.3806 -8.3806 -5.0799 -5.0799 -1.1252 -1.1252 -0.6289 -0.6289 1.6785 1.6785 2.5671 2.5671 2.9705 2.9705 3.0482 3.0482 3.2419 3.2419 3.4870 3.4870 3.5452 3.5452 3.6380 3.6380 3.8089 3.8089 3.8516 3.8516 4.4066 4.4066 4.7567 4.7567 4.9625 4.9625 5.3262 5.3262 8.6649 8.6649 10.8547 10.8547 11.1704 11.1704 11.8011 11.8011 k = 0.6499-0.3501-0.9291 ( 3612 PWs) bands (ev): -8.3823 -8.3823 -5.0801 -5.0801 -1.1526 -1.1526 -0.5955 -0.5955 1.6712 1.6712 2.5715 2.5715 2.9675 2.9675 3.0456 3.0456 3.2480 3.2480 3.4815 3.4815 3.5504 3.5504 3.6415 3.6415 3.8052 3.8052 3.8473 3.8473 4.4139 4.4139 4.7802 4.7802 4.9801 4.9801 5.3269 5.3269 8.6045 8.6045 10.8652 10.8652 11.0003 11.0003 11.8966 11.8966 k = 0.6433-0.3284-0.9291 ( 3616 PWs) bands (ev): -8.3848 -8.3848 -5.0806 -5.0806 -1.1842 -1.1842 -0.5540 -0.5540 1.6632 1.6632 2.5756 2.5756 2.9639 2.9639 3.0433 3.0433 3.2543 3.2543 3.4755 3.4755 3.5495 3.5495 3.6521 3.6521 3.8007 3.8007 3.8455 3.8455 4.4145 4.4145 4.8044 4.8044 4.9979 4.9979 5.3382 5.3382 8.5435 8.5435 10.8063 10.8063 10.8933 10.8933 12.0009 12.0009 k = 0.6368-0.3066-0.9291 ( 3614 PWs) bands (ev): -8.3879 -8.3879 -5.0814 -5.0814 -1.2182 -1.2182 -0.5064 -0.5064 1.6548 1.6548 2.5796 2.5796 2.9598 2.9598 3.0416 3.0416 3.2608 3.2608 3.4697 3.4697 3.5433 3.5433 3.6684 3.6684 3.7959 3.7959 3.8462 3.8462 4.4100 4.4100 4.8246 4.8246 5.0183 5.0183 5.3602 5.3602 8.4818 8.4818 10.6258 10.6258 10.9080 10.9080 12.1095 12.1095 k = 0.6303-0.2849-0.9291 ( 3614 PWs) bands (ev): -8.3915 -8.3915 -5.0825 -5.0825 -1.2535 -1.2535 -0.4540 -0.4540 1.6461 1.6461 2.5833 2.5833 2.9552 2.9552 3.0403 3.0403 3.2674 3.2674 3.4639 3.4639 3.5339 3.5339 3.6878 3.6878 3.7911 3.7911 3.8494 3.8494 4.4019 4.4019 4.8367 4.8367 5.0443 5.0443 5.3919 5.3919 8.4191 8.4191 10.4407 10.4407 10.9310 10.9310 12.2183 12.2183 k = 0.6238-0.2632-0.9291 ( 3616 PWs) bands (ev): -8.3957 -8.3957 -5.0838 -5.0838 -1.2892 -1.2892 -0.3980 -0.3980 1.6371 1.6371 2.5868 2.5868 2.9500 2.9500 3.0396 3.0396 3.2739 3.2739 3.4582 3.4582 3.5229 3.5229 3.7085 3.7085 3.7866 3.7866 3.8552 3.8552 4.3913 4.3913 4.8396 4.8396 5.0771 5.0771 5.4315 5.4315 8.3549 8.3549 10.2575 10.2575 10.9588 10.9588 12.2931 12.2931 k = 0.6173-0.2414-0.9291 ( 3622 PWs) bands (ev): -8.4002 -8.4002 -5.0854 -5.0854 -1.3246 -1.3246 -0.3393 -0.3393 1.6280 1.6280 2.5900 2.5900 2.9444 2.9444 3.0393 3.0393 3.2804 3.2804 3.4524 3.4524 3.5113 3.5113 3.7282 3.7282 3.7832 3.7832 3.8641 3.8641 4.3789 4.3789 4.8348 4.8348 5.1155 5.1155 5.4775 5.4775 8.2890 8.2890 10.0784 10.0784 10.9911 10.9911 12.2698 12.2698 k = 0.6108-0.2197-0.9291 ( 3626 PWs) bands (ev): -8.4050 -8.4050 -5.0871 -5.0871 -1.3594 -1.3594 -0.2787 -0.2787 1.6189 1.6189 2.5930 2.5930 2.9383 2.9383 3.0394 3.0394 3.2868 3.2868 3.4463 3.4463 3.4998 3.4998 3.7442 3.7442 3.7826 3.7826 3.8765 3.8765 4.3654 4.3654 4.8249 4.8249 5.1575 5.1575 5.5282 5.5282 8.2206 8.2206 9.9055 9.9055 11.0280 11.0280 12.2267 12.2267 k = 0.6043-0.1980-0.9291 ( 3626 PWs) bands (ev): -8.4100 -8.4100 -5.0890 -5.0890 -1.3931 -1.3931 -0.2169 -0.2169 1.6100 1.6100 2.5957 2.5957 2.9320 2.9320 3.0398 3.0398 3.2930 3.2930 3.4396 3.4396 3.4892 3.4892 3.7527 3.7527 3.7877 3.7877 3.8932 3.8932 4.3513 4.3513 4.8119 4.8119 5.2013 5.2013 5.5825 5.5825 8.1493 8.1493 9.7403 9.7403 11.0695 11.0695 12.1800 12.1800 k = 0.5977-0.1762-0.9291 ( 3626 PWs) bands (ev): -8.4151 -8.4151 -5.0910 -5.0910 -1.4256 -1.4256 -0.1545 -0.1545 1.6013 1.6013 2.5983 2.5983 2.9254 2.9254 3.0405 3.0405 3.2989 3.2989 3.4320 3.4320 3.4798 3.4798 3.7538 3.7538 3.7977 3.7977 3.9141 3.9141 4.3369 4.3369 4.7973 4.7973 5.2455 5.2455 5.6391 5.6391 8.0746 8.0746 9.5844 9.5844 11.1154 11.1154 12.1324 12.1324 k = 0.5912-0.1545-0.9291 ( 3626 PWs) bands (ev): -8.4203 -8.4203 -5.0930 -5.0930 -1.4566 -1.4566 -0.0922 -0.0922 1.5929 1.5929 2.6006 2.6006 2.9187 2.9187 3.0415 3.0415 3.3045 3.3045 3.4237 3.4237 3.4720 3.4720 3.7517 3.7517 3.8088 3.8088 3.9387 3.9387 4.3224 4.3224 4.7822 4.7822 5.2894 5.2894 5.6973 5.6973 7.9958 7.9958 9.4393 9.4393 11.1656 11.1656 12.0849 12.0849 k = 0.5847-0.1327-0.9291 ( 3620 PWs) bands (ev): -8.4255 -8.4255 -5.0951 -5.0951 -1.4859 -1.4859 -0.0306 -0.0306 1.5849 1.5849 2.6028 2.6028 2.9118 2.9118 3.0426 3.0426 3.3096 3.3096 3.4147 3.4147 3.4656 3.4656 3.7486 3.7486 3.8194 3.8194 3.9660 3.9660 4.3083 4.3083 4.7672 4.7672 5.3322 5.3322 5.7563 5.7563 7.9127 7.9127 9.3060 9.3060 11.2200 11.2200 12.0383 12.0383 k = 0.5782-0.1110-0.9291 ( 3620 PWs) bands (ev): -8.4306 -8.4306 -5.0972 -5.0972 -1.5134 -1.5134 0.0297 0.0297 1.5773 1.5773 2.6047 2.6047 2.9049 2.9049 3.0439 3.0439 3.3140 3.3140 3.4058 3.4058 3.4603 3.4603 3.7453 3.7453 3.8293 3.8293 3.9947 3.9947 4.2949 4.2949 4.7527 4.7527 5.3734 5.3734 5.8155 5.8155 7.8255 7.8255 9.1854 9.1854 11.2781 11.2781 11.9929 11.9929 k = 0.5717-0.0893-0.9291 ( 3616 PWs) bands (ev): -8.4356 -8.4356 -5.0993 -5.0993 -1.5391 -1.5391 0.0881 0.0881 1.5704 1.5704 2.6064 2.6064 2.8981 2.8981 3.0452 3.0452 3.3174 3.3174 3.3977 3.3977 3.4559 3.4559 3.7420 3.7420 3.8387 3.8387 4.0235 4.0235 4.2829 4.2829 4.7392 4.7392 5.4125 5.4125 5.8742 5.8742 7.7344 7.7344 9.0777 9.0777 11.3395 11.3395 11.9491 11.9491 k = 0.5652-0.0675-0.9291 ( 3614 PWs) bands (ev): -8.4403 -8.4403 -5.1013 -5.1013 -1.5628 -1.5628 0.1439 0.1439 1.5640 1.5640 2.6080 2.6080 2.8913 2.8913 3.0466 3.0466 3.3194 3.3194 3.3909 3.3909 3.4520 3.4520 3.7388 3.7388 3.8479 3.8479 4.0511 4.0511 4.2730 4.2730 4.7269 4.7269 5.4493 5.4493 5.9320 5.9320 7.6406 7.6406 8.9830 8.9830 11.4035 11.4035 11.9073 11.9073 k = 0.5586-0.0458-0.9291 ( 3610 PWs) bands (ev): -8.4447 -8.4447 -5.1032 -5.1032 -1.5844 -1.5844 0.1966 0.1966 1.5582 1.5582 2.6094 2.6094 2.8848 2.8848 3.0480 3.0480 3.3198 3.3198 3.3862 3.3862 3.4484 3.4484 3.7358 3.7358 3.8569 3.8569 4.0757 4.0757 4.2666 4.2666 4.7159 4.7159 5.4834 5.4834 5.9882 5.9882 7.5453 7.5453 8.9007 8.9007 11.4695 11.4695 11.8676 11.8676 k = 0.5521-0.0240-0.9291 ( 3616 PWs) bands (ev): -8.4489 -8.4489 -5.1050 -5.1050 -1.6039 -1.6039 0.2456 0.2456 1.5530 1.5530 2.6107 2.6107 2.8785 2.8785 3.0494 3.0494 3.3183 3.3183 3.3838 3.3838 3.4448 3.4448 3.7330 3.7330 3.8657 3.8657 4.0952 4.0952 4.2650 4.2650 4.7063 4.7063 5.5145 5.5145 6.0424 6.0424 7.4503 7.4503 8.8302 8.8302 11.5362 11.5362 11.8306 11.8306 k = 0.5456-0.0023-0.9291 ( 3620 PWs) bands (ev): -8.4526 -8.4526 -5.1066 -5.1066 -1.6212 -1.6212 0.2904 0.2904 1.5486 1.5486 2.6117 2.6117 2.8726 2.8726 3.0506 3.0506 3.3153 3.3153 3.3835 3.3835 3.4414 3.4414 3.7306 3.7306 3.8744 3.8744 4.1079 4.1079 4.2695 4.2695 4.6983 4.6983 5.5424 5.5424 6.0939 6.0939 7.3576 7.3576 8.7706 8.7706 11.6025 11.6025 11.7966 11.7966 k = 0.5391 0.0194-0.9291 ( 3616 PWs) bands (ev): -8.4560 -8.4560 -5.1081 -5.1081 -1.6362 -1.6362 0.3303 0.3303 1.5448 1.5448 2.6127 2.6127 2.8672 2.8672 3.0518 3.0518 3.3114 3.3114 3.3850 3.3850 3.4379 3.4379 3.7284 3.7284 3.8829 3.8829 4.1136 4.1136 4.2797 4.2797 4.6919 4.6919 5.5670 5.5670 6.1424 6.1424 7.2693 7.2693 8.7208 8.7208 11.6664 11.6664 11.7663 11.7663 k = 0.5326 0.0412-0.9291 ( 3612 PWs) bands (ev): -8.4588 -8.4588 -5.1093 -5.1093 -1.6491 -1.6491 0.3650 0.3650 1.5417 1.5417 2.6135 2.6135 2.8625 2.8625 3.0529 3.0529 3.3073 3.3073 3.3877 3.3877 3.4345 3.4345 3.7265 3.7265 3.8909 3.8909 4.1138 4.1138 4.2936 4.2936 4.6870 4.6870 5.5880 5.5880 6.1870 6.1870 7.1877 7.1877 8.6802 8.6802 11.7221 11.7221 11.7440 11.7440 k = 0.5261 0.0629-0.9291 ( 3606 PWs) bands (ev): -8.4612 -8.4612 -5.1104 -5.1104 -1.6596 -1.6596 0.3940 0.3940 1.5392 1.5392 2.6141 2.6141 2.8584 2.8584 3.0538 3.0538 3.3033 3.3033 3.3910 3.3910 3.4310 3.4310 3.7250 3.7250 3.8982 3.8982 4.1109 4.1109 4.3084 4.3084 4.6834 4.6834 5.6054 5.6054 6.2269 6.2269 7.1152 7.1152 8.6478 8.6478 11.7140 11.7140 11.7838 11.7838 k = 0.5195 0.0846-0.9291 ( 3604 PWs) bands (ev): -8.4631 -8.4631 -5.1112 -5.1112 -1.6678 -1.6678 0.4169 0.4169 1.5373 1.5373 2.6146 2.6146 2.8551 2.8551 3.0546 3.0546 3.2999 3.2999 3.3945 3.3945 3.4275 3.4275 3.7237 3.7237 3.9044 3.9044 4.1068 4.1068 4.3218 4.3218 4.6811 4.6811 5.6191 5.6191 6.2608 6.2608 7.0542 7.0542 8.6233 8.6233 11.6964 11.6964 11.8291 11.8291 k = 0.5130 0.1064-0.9291 ( 3596 PWs) bands (ev): -8.4645 -8.4645 -5.1118 -5.1118 -1.6737 -1.6737 0.4335 0.4335 1.5360 1.5360 2.6150 2.6150 2.8527 2.8527 3.0552 3.0552 3.2974 3.2974 3.3979 3.3979 3.4245 3.4245 3.7228 3.7228 3.9092 3.9092 4.1029 4.1029 4.3324 4.3324 4.6797 4.6797 5.6289 5.6289 6.2872 6.2872 7.0076 7.0076 8.6060 8.6060 11.6832 11.6832 11.8640 11.8640 k = 0.5065 0.1281-0.9291 ( 3594 PWs) bands (ev): -8.4653 -8.4653 -5.1122 -5.1122 -1.6772 -1.6772 0.4436 0.4436 1.5352 1.5352 2.6152 2.6152 2.8512 2.8512 3.0555 3.0555 3.2958 3.2958 3.4005 3.4005 3.4221 3.4221 3.7223 3.7223 3.9123 3.9123 4.1002 4.1002 4.3391 4.3391 4.6790 4.6790 5.6348 5.6348 6.3042 6.3042 6.9782 6.9782 8.5958 8.5958 11.6752 11.6752 11.8860 11.8860 k = 0.5000 0.1499-0.9291 ( 3590 PWs) bands (ev): -8.4656 -8.4656 -5.1123 -5.1123 -1.6784 -1.6784 0.4469 0.4469 1.5349 1.5349 2.6153 2.6153 2.8507 2.8507 3.0556 3.0556 3.2953 3.2953 3.4015 3.4015 3.4211 3.4211 3.7222 3.7222 3.9134 3.9134 4.0992 4.0992 4.3414 4.3414 4.6788 4.6788 5.6368 5.6368 6.3101 6.3101 6.9680 6.9680 8.5924 8.5924 11.6725 11.6725 11.8936 11.8936 k = 0.5000 0.1499-0.9291 ( 3590 PWs) bands (ev): -8.4656 -8.4656 -5.1123 -5.1123 -1.6784 -1.6784 0.4469 0.4469 1.5349 1.5349 2.6153 2.6153 2.8507 2.8507 3.0556 3.0556 3.2953 3.2953 3.4015 3.4015 3.4211 3.4211 3.7222 3.7222 3.9134 3.9134 4.0992 4.0992 4.3414 4.3414 4.6788 4.6788 5.6368 5.6368 6.3101 6.3101 6.9680 6.9680 8.5924 8.5924 11.6725 11.6725 11.8936 11.8936 k = 0.5174 0.1551-0.9189 ( 3590 PWs) bands (ev): -8.4657 -8.4657 -5.1125 -5.1125 -1.6778 -1.6778 0.4470 0.4470 1.5354 1.5354 2.6141 2.6141 2.8516 2.8516 3.0556 3.0556 3.2940 3.2940 3.4026 3.4026 3.4216 3.4216 3.7214 3.7214 3.9130 3.9130 4.1001 4.1001 4.3421 4.3421 4.6786 4.6786 5.6303 5.6303 6.3079 6.3079 6.9755 6.9755 8.5958 8.5958 11.6752 11.6752 11.8964 11.8964 k = 0.5348 0.1603-0.9088 ( 3588 PWs) bands (ev): -8.4659 -8.4659 -5.1131 -5.1131 -1.6759 -1.6759 0.4470 0.4470 1.5369 1.5369 2.6107 2.6107 2.8542 2.8542 3.0553 3.0553 3.2904 3.2904 3.4052 3.4052 3.4233 3.4233 3.7192 3.7192 3.9118 3.9118 4.1028 4.1028 4.3442 4.3442 4.6781 4.6781 5.6111 5.6111 6.3015 6.3015 6.9972 6.9972 8.6060 8.6060 11.6835 11.6835 11.9047 11.9047 k = 0.5521 0.1655-0.8986 ( 3596 PWs) bands (ev): -8.4663 -8.4663 -5.1140 -5.1140 -1.6728 -1.6728 0.4472 0.4472 1.5394 1.5394 2.6051 2.6051 2.8584 2.8584 3.0548 3.0548 3.2849 3.2849 3.4082 3.4082 3.4270 3.4270 3.7157 3.7157 3.9098 3.9098 4.1071 4.1071 4.3478 4.3478 4.6771 4.6771 5.5804 5.5804 6.2920 6.2920 7.0310 7.0310 8.6231 8.6231 11.6972 11.6972 11.9186 11.9186 k = 0.5695 0.1707-0.8884 ( 3604 PWs) bands (ev): -8.4668 -8.4668 -5.1152 -5.1152 -1.6685 -1.6685 0.4474 0.4474 1.5427 1.5427 2.5975 2.5975 2.8640 2.8640 3.0542 3.0542 3.2780 3.2780 3.4104 3.4104 3.4331 3.4331 3.7109 3.7109 3.9071 3.9071 4.1129 4.1129 4.3528 4.3528 4.6758 4.6758 5.5396 5.5396 6.2802 6.2802 7.0745 7.0745 8.6472 8.6472 11.7160 11.7160 11.9378 11.9378 k = 0.5869 0.1759-0.8782 ( 3605 PWs) bands (ev): -8.4675 -8.4675 -5.1167 -5.1167 -1.6630 -1.6630 0.4476 0.4476 1.5470 1.5470 2.5884 2.5884 2.8707 2.8707 3.0534 3.0534 3.2703 3.2703 3.4118 3.4118 3.4413 3.4413 3.7053 3.7053 3.9039 3.9039 4.1199 4.1199 4.3591 4.3591 4.6742 4.6742 5.4906 5.4906 6.2670 6.2670 7.1248 7.1248 8.6783 8.6783 11.7397 11.7397 11.9624 11.9624 k = 0.6043 0.1811-0.8680 ( 3609 PWs) bands (ev): -8.4684 -8.4684 -5.1186 -5.1186 -1.6564 -1.6564 0.4479 0.4479 1.5520 1.5520 2.5779 2.5779 2.8782 2.8782 3.0525 3.0525 3.2621 3.2621 3.4126 3.4126 3.4507 3.4507 3.6992 3.6992 3.9002 3.9002 4.1280 4.1280 4.3666 4.3666 4.6723 4.6723 5.4352 5.4352 6.2529 6.2529 7.1797 7.1797 8.7166 8.7166 11.7679 11.7679 11.9920 11.9920 k = 0.6216 0.1863-0.8578 ( 3611 PWs) bands (ev): -8.4694 -8.4694 -5.1207 -5.1207 -1.6488 -1.6488 0.4483 0.4483 1.5576 1.5576 2.5663 2.5663 2.8864 2.8864 3.0514 3.0514 3.2537 3.2537 3.4131 3.4131 3.4606 3.4606 3.6928 3.6928 3.8962 3.8962 4.1370 4.1370 4.3755 4.3755 4.6701 4.6701 5.3752 5.3752 6.2383 6.2383 7.2370 7.2370 8.7622 8.7622 11.7998 11.7998 12.0266 12.0266 k = 0.6390 0.1915-0.8476 ( 3615 PWs) bands (ev): -8.4705 -8.4705 -5.1230 -5.1230 -1.6401 -1.6401 0.4486 0.4486 1.5639 1.5639 2.5539 2.5539 2.8951 2.8951 3.0503 3.0503 3.2451 3.2451 3.4133 3.4133 3.4706 3.4706 3.6867 3.6867 3.8918 3.8918 4.1466 4.1466 4.3854 4.3854 4.6677 4.6677 5.3121 5.3121 6.2233 6.2233 7.2951 7.2951 8.8150 8.8150 11.8345 11.8345 12.0658 12.0658 k = 0.6564 0.1967-0.8374 ( 3621 PWs) bands (ev): -8.4719 -8.4719 -5.1256 -5.1256 -1.6305 -1.6305 0.4490 0.4490 1.5706 1.5706 2.5408 2.5408 2.9040 2.9040 3.0491 3.0491 3.2366 3.2366 3.4135 3.4135 3.4800 3.4800 3.6813 3.6813 3.8873 3.8873 4.1565 4.1565 4.3963 4.3963 4.6652 4.6652 5.2471 5.2471 6.2081 6.2081 7.3526 7.3526 8.8752 8.8752 11.8705 11.8705 12.1093 12.1093 k = 0.6564 0.1967-0.8374 ( 3621 PWs) bands (ev): -8.4719 -8.4719 -5.1256 -5.1256 -1.6305 -1.6305 0.4490 0.4490 1.5706 1.5706 2.5408 2.5408 2.9040 2.9040 3.0491 3.0491 3.2366 3.2366 3.4135 3.4135 3.4800 3.4800 3.6813 3.6813 3.8873 3.8873 4.1565 4.1565 4.3963 4.3963 4.6652 4.6652 5.2471 5.2471 6.2081 6.2081 7.3526 7.3526 8.8752 8.8752 11.8705 11.8705 12.1093 12.1093 k = 0.6526 0.1956-0.8148 ( 3623 PWs) bands (ev): -8.4778 -8.4778 -5.1294 -5.1294 -1.6166 -1.6166 0.4487 0.4487 1.5638 1.5638 2.5421 2.5421 2.9069 2.9069 3.0462 3.0462 3.2437 3.2437 3.4166 3.4166 3.4817 3.4817 3.6796 3.6796 3.8892 3.8892 4.1784 4.1784 4.4035 4.4035 4.6825 4.6825 5.2241 5.2241 6.2088 6.2088 7.3632 7.3632 8.8685 8.8685 11.8669 11.8669 12.1205 12.1205 k = 0.6487 0.1944-0.7921 ( 3607 PWs) bands (ev): -8.4855 -8.4855 -5.1342 -5.1342 -1.5981 -1.5981 0.4482 0.4482 1.5548 1.5548 2.5432 2.5432 2.9108 2.9108 3.0430 3.0430 3.2518 3.2518 3.4209 3.4209 3.4844 3.4844 3.6794 3.6794 3.8911 3.8911 4.2001 4.2001 4.4131 4.4131 4.7026 4.7026 5.2022 5.2022 6.2107 6.2107 7.3748 7.3748 8.8671 8.8671 11.8651 11.8651 12.1319 12.1319 k = 0.6449 0.1933-0.7694 ( 3599 PWs) bands (ev): -8.4950 -8.4950 -5.1400 -5.1400 -1.5751 -1.5751 0.4477 0.4477 1.5437 1.5437 2.5439 2.5439 2.9155 2.9155 3.0392 3.0392 3.2607 3.2607 3.4264 3.4264 3.4882 3.4882 3.6808 3.6808 3.8929 3.8929 4.2214 4.2214 4.4247 4.4247 4.7251 4.7251 5.1817 5.1817 6.2139 6.2139 7.3875 7.3875 8.8711 8.8711 11.8650 11.8650 12.1431 12.1431 k = 0.6411 0.1922-0.7468 ( 3602 PWs) bands (ev): -8.5062 -8.5062 -5.1467 -5.1467 -1.5477 -1.5477 0.4470 0.4470 1.5307 1.5307 2.5441 2.5441 2.9208 2.9208 3.0350 3.0350 3.2705 3.2705 3.4329 3.4329 3.4929 3.4929 3.6839 3.6839 3.8945 3.8945 4.2423 4.2423 4.4386 4.4386 4.7496 4.7496 5.1631 5.1631 6.2181 6.2181 7.4013 7.4013 8.8804 8.8804 11.8664 11.8664 12.1539 12.1539 k = 0.6373 0.1910-0.7241 ( 3607 PWs) bands (ev): -8.5190 -8.5190 -5.1543 -5.1543 -1.5161 -1.5161 0.4463 0.4463 1.5160 1.5160 2.5437 2.5437 2.9264 2.9264 3.0304 3.0304 3.2812 3.2812 3.4405 3.4405 3.4988 3.4988 3.6889 3.6889 3.8961 3.8961 4.2625 4.2625 4.4544 4.4544 4.7753 4.7753 5.1468 5.1468 6.2235 6.2235 7.4163 7.4163 8.8950 8.8950 11.8691 11.8691 12.1638 12.1638 k = 0.6335 0.1899-0.7015 ( 3611 PWs) bands (ev): -8.5333 -8.5333 -5.1627 -5.1627 -1.4804 -1.4804 0.4455 0.4455 1.4999 1.4999 2.5425 2.5425 2.9321 2.9321 3.0255 3.0255 3.2929 3.2929 3.4492 3.4492 3.5058 3.5058 3.6961 3.6961 3.8975 3.8975 4.2822 4.2822 4.4723 4.4723 4.8016 4.8016 5.1334 5.1334 6.2299 6.2299 7.4327 7.4327 8.9146 8.9146 11.8728 11.8728 12.1721 12.1721 k = 0.6297 0.1887-0.6788 ( 3610 PWs) bands (ev): -8.5490 -8.5490 -5.1720 -5.1720 -1.4407 -1.4407 0.4446 0.4446 1.4825 1.4825 2.5404 2.5404 2.9374 2.9374 3.0203 3.0203 3.3056 3.3056 3.4589 3.4589 3.5139 3.5139 3.7056 3.7056 3.8990 3.8990 4.3013 4.3013 4.4922 4.4922 4.8273 4.8273 5.1240 5.1240 6.2374 6.2374 7.4505 7.4505 8.9392 8.9392 11.8770 11.8770 12.1781 12.1781 k = 0.6259 0.1876-0.6561 ( 3612 PWs) bands (ev): -8.5660 -8.5660 -5.1820 -5.1820 -1.3974 -1.3974 0.4437 0.4437 1.4640 1.4640 2.5374 2.5374 2.9421 2.9421 3.0148 3.0148 3.3191 3.3191 3.4694 3.4694 3.5231 3.5231 3.7178 3.7178 3.9006 3.9006 4.3197 4.3197 4.5140 4.5140 4.8513 4.8513 5.1195 5.1195 6.2458 6.2458 7.4699 7.4699 8.9684 8.9684 11.8806 11.8806 12.1805 12.1805 k = 0.6220 0.1864-0.6335 ( 3610 PWs) bands (ev): -8.5841 -8.5841 -5.1927 -5.1927 -1.3505 -1.3505 0.4428 0.4428 1.4446 1.4446 2.5336 2.5336 2.9460 2.9460 3.0093 3.0093 3.3335 3.3335 3.4804 3.4804 3.5334 3.5334 3.7329 3.7329 3.9022 3.9022 4.3373 4.3373 4.5377 4.5377 4.8722 4.8722 5.1214 5.1214 6.2551 6.2551 7.4909 7.4909 9.0018 9.0018 11.8820 11.8820 12.1779 12.1779 k = 0.6182 0.1853-0.6108 ( 3612 PWs) bands (ev): -8.6032 -8.6032 -5.2041 -5.2041 -1.3003 -1.3003 0.4418 0.4418 1.4243 1.4243 2.5287 2.5287 2.9488 2.9488 3.0036 3.0036 3.3487 3.3487 3.4918 3.4918 3.5445 3.5445 3.7512 3.7512 3.9040 3.9040 4.3540 4.3540 4.5632 4.5632 4.8889 4.8889 5.1306 5.1306 6.2653 6.2653 7.5137 7.5137 9.0392 9.0392 11.8779 11.8779 12.1687 12.1687 k = 0.6144 0.1842-0.5881 ( 3626 PWs) bands (ev): -8.6232 -8.6232 -5.2160 -5.2160 -1.2471 -1.2471 0.4408 0.4408 1.4034 1.4034 2.5230 2.5230 2.9505 2.9505 2.9977 2.9977 3.3644 3.3644 3.5032 3.5032 3.5563 3.5563 3.7728 3.7728 3.9062 3.9062 4.3695 4.3695 4.5905 4.5905 4.9012 4.9012 5.1474 5.1474 6.2763 6.2763 7.5381 7.5381 9.0798 9.0798 11.8624 11.8624 12.1509 12.1509 k = 0.6106 0.1830-0.5655 ( 3636 PWs) bands (ev): -8.6440 -8.6440 -5.2285 -5.2285 -1.1910 -1.1910 0.4399 0.4399 1.3820 1.3820 2.5163 2.5163 2.9511 2.9511 2.9920 2.9920 3.3806 3.3806 3.5146 3.5146 3.5687 3.5687 3.7976 3.7976 3.9091 3.9091 4.3840 4.3840 4.6195 4.6195 4.9097 4.9097 5.1713 5.1713 6.2879 6.2879 7.5644 7.5644 9.1230 9.1230 11.8255 11.8255 12.1229 12.1229 k = 0.6068 0.1819-0.5428 ( 3635 PWs) bands (ev): -8.6655 -8.6655 -5.2413 -5.2413 -1.1325 -1.1325 0.4391 0.4391 1.3602 1.3602 2.5087 2.5087 2.9506 2.9506 2.9863 2.9863 3.3971 3.3971 3.5258 3.5258 3.5816 3.5816 3.8251 3.8251 3.9135 3.9135 4.3971 4.3971 4.6501 4.6501 4.9159 4.9159 5.2008 5.2008 6.3003 6.3003 7.5923 7.5923 9.1680 9.1680 11.7571 11.7571 12.0837 12.0837 k = 0.6030 0.1807-0.5202 ( 3640 PWs) bands (ev): -8.6874 -8.6874 -5.2546 -5.2546 -1.0717 -1.0717 0.4384 0.4384 1.3382 1.3382 2.5002 2.5002 2.9490 2.9490 2.9807 2.9807 3.4137 3.4137 3.5367 3.5367 3.5948 3.5948 3.8529 3.8529 3.9214 3.9214 4.4088 4.4088 4.6820 4.6820 4.9214 4.9214 5.2347 5.2347 6.3132 6.3132 7.6219 7.6219 9.2137 9.2137 11.6572 11.6572 12.0317 12.0317 k = 0.5992 0.1796-0.4975 ( 3640 PWs) bands (ev): -8.7097 -8.7097 -5.2681 -5.2681 -1.0089 -1.0089 0.4378 0.4378 1.3161 1.3161 2.4908 2.4908 2.9465 2.9465 2.9753 2.9753 3.4302 3.4302 3.5474 3.5474 3.6082 3.6082 3.8762 3.8762 3.9376 3.9376 4.4190 4.4190 4.7152 4.7152 4.9275 4.9275 5.2719 5.2719 6.3267 6.3267 7.6530 7.6530 9.2587 9.2587 11.5378 11.5378 11.9648 11.9648 k = 0.5954 0.1784-0.4748 ( 3642 PWs) bands (ev): -8.7323 -8.7323 -5.2818 -5.2818 -0.9445 -0.9445 0.4374 0.4374 1.2939 1.2939 2.4807 2.4807 2.9432 2.9432 2.9700 2.9700 3.4466 3.4466 3.5576 3.5576 3.6217 3.6217 3.8901 3.8901 3.9666 3.9666 4.4278 4.4278 4.7489 4.7489 4.9356 4.9356 5.3114 5.3114 6.3406 6.3406 7.6854 7.6854 9.3014 9.3014 11.4118 11.4118 11.8838 11.8838 k = 0.5915 0.1773-0.4522 ( 3639 PWs) bands (ev): -8.7549 -8.7549 -5.2957 -5.2957 -0.8788 -0.8788 0.4372 0.4372 1.2719 1.2719 2.4698 2.4698 2.9392 2.9392 2.9649 2.9649 3.4627 3.4627 3.5675 3.5675 3.6354 3.6354 3.8975 3.8975 4.0050 4.0050 4.4352 4.4352 4.7828 4.7828 4.9468 4.9468 5.3528 5.3528 6.3548 6.3548 7.7185 7.7185 9.3398 9.3398 11.2884 11.2884 11.7907 11.7907 k = 0.5877 0.1762-0.4295 ( 3637 PWs) bands (ev): -8.7776 -8.7776 -5.3096 -5.3096 -0.8122 -0.8122 0.4374 0.4374 1.2501 1.2501 2.4581 2.4581 2.9348 2.9348 2.9599 2.9599 3.4783 3.4783 3.5771 3.5771 3.6492 3.6492 3.9020 3.9020 4.0482 4.0482 4.4417 4.4417 4.8159 4.8159 4.9622 4.9622 5.3955 5.3955 6.3693 6.3693 7.7520 7.7520 9.3715 9.3715 11.1742 11.1742 11.6881 11.6881 k = 0.5839 0.1750-0.4069 ( 3643 PWs) bands (ev): -8.8002 -8.8002 -5.3235 -5.3235 -0.7450 -0.7450 0.4378 0.4378 1.2286 1.2286 2.4458 2.4458 2.9300 2.9300 2.9550 2.9550 3.4935 3.4935 3.5863 3.5863 3.6630 3.6630 3.9053 3.9053 4.0939 4.0939 4.4474 4.4474 4.8474 4.8474 4.9829 4.9829 5.4394 5.4394 6.3841 6.3841 7.7851 7.7851 9.3943 9.3943 11.0741 11.0741 11.5786 11.5786 k = 0.5801 0.1739-0.3842 ( 3648 PWs) bands (ev): -8.8225 -8.8225 -5.3374 -5.3374 -0.6775 -0.6775 0.4387 0.4387 1.2075 1.2075 2.4328 2.4328 2.9251 2.9251 2.9502 2.9502 3.5082 3.5082 3.5953 3.5953 3.6770 3.6770 3.9081 3.9081 4.1403 4.1403 4.4531 4.4531 4.8766 4.8766 5.0097 5.0097 5.4840 5.4840 6.3989 6.3989 7.8167 7.8167 9.4059 9.4059 10.9922 10.9922 11.4645 11.4645 k = 0.5763 0.1727-0.3615 ( 3650 PWs) bands (ev): -8.8445 -8.8445 -5.3511 -5.3511 -0.6103 -0.6103 0.4401 0.4401 1.1870 1.1870 2.4193 2.4193 2.9201 2.9201 2.9455 2.9455 3.5222 3.5222 3.6040 3.6040 3.6912 3.6912 3.9108 3.9108 4.1856 4.1856 4.4597 4.4597 4.9037 4.9037 5.0425 5.0425 5.5292 5.5292 6.4138 6.4138 7.8457 7.8457 9.4052 9.4052 10.9312 10.9312 11.3479 11.3479 k = 0.5725 0.1716-0.3389 ( 3648 PWs) bands (ev): -8.8660 -8.8660 -5.3646 -5.3646 -0.5436 -0.5436 0.4421 0.4421 1.1670 1.1670 2.4051 2.4051 2.9150 2.9150 2.9408 2.9408 3.5356 3.5356 3.6124 3.6124 3.7056 3.7056 3.9133 3.9133 4.2280 4.2280 4.4686 4.4686 4.9299 4.9299 5.0804 5.0804 5.5748 5.5748 6.4287 6.4287 7.8702 7.8702 9.3925 9.3925 10.8919 10.8919 11.2307 11.2307 k = 0.5687 0.1704-0.3162 ( 3640 PWs) bands (ev): -8.8870 -8.8870 -5.3778 -5.3778 -0.4780 -0.4780 0.4448 0.4448 1.1477 1.1477 2.3906 2.3906 2.9101 2.9101 2.9364 2.9364 3.5484 3.5484 3.6206 3.6206 3.7200 3.7200 3.9158 3.9158 4.2652 4.2652 4.4813 4.4813 4.9566 4.9566 5.1223 5.1223 5.6204 5.6204 6.4436 6.4436 7.8881 7.8881 9.3706 9.3706 10.8730 10.8730 11.1149 11.1149 k = 0.5648 0.1693-0.2935 ( 3649 PWs) bands (ev): -8.9074 -8.9074 -5.3906 -5.3906 -0.4139 -0.4139 0.4483 0.4483 1.1292 1.1292 2.3756 2.3756 2.9052 2.9052 2.9319 2.9319 3.5603 3.5603 3.6283 3.6283 3.7343 3.7343 3.9183 3.9183 4.2948 4.2948 4.4994 4.4994 4.9850 4.9850 5.1670 5.1670 5.6659 5.6659 6.4583 6.4583 7.8972 7.8972 9.3439 9.3439 10.8685 10.8685 11.0051 11.0051 k = 0.5610 0.1682-0.2709 ( 3655 PWs) bands (ev): -8.9271 -8.9271 -5.4031 -5.4031 -0.3518 -0.3518 0.4528 0.4528 1.1115 1.1115 2.3602 2.3602 2.9005 2.9005 2.9276 2.9276 3.5716 3.5716 3.6359 3.6359 3.7485 3.7485 3.9208 3.9208 4.3158 4.3158 4.5233 4.5233 5.0164 5.0164 5.2137 5.2137 5.7109 5.7109 6.4729 6.4729 7.8946 7.8946 9.3180 9.3180 10.8448 10.8448 10.9320 10.9320 k = 0.5572 0.1670-0.2482 ( 3657 PWs) bands (ev): -8.9459 -8.9459 -5.4151 -5.4151 -0.2922 -0.2922 0.4585 0.4585 1.0947 1.0947 2.3447 2.3447 2.8959 2.8959 2.9236 2.9236 3.5821 3.5821 3.6431 3.6431 3.7625 3.7625 3.9235 3.9235 4.3291 4.3291 4.5514 4.5514 5.0516 5.0516 5.2619 5.2619 5.7551 5.7551 6.4874 6.4874 7.8783 7.8783 9.2982 9.2982 10.7550 10.7550 10.9396 10.9396 k = 0.5534 0.1659-0.2256 ( 3657 PWs) bands (ev): -8.9639 -8.9639 -5.4266 -5.4266 -0.2356 -0.2356 0.4654 0.4654 1.0790 1.0790 2.3289 2.3289 2.8916 2.8916 2.9197 2.9197 3.5920 3.5920 3.6501 3.6501 3.7760 3.7760 3.9262 3.9262 4.3364 4.3364 4.5814 4.5814 5.0914 5.0914 5.3111 5.3111 5.7979 5.7979 6.5016 6.5016 7.8468 7.8468 9.2890 9.2890 10.6521 10.6521 10.9717 10.9717 k = 0.5496 0.1647-0.2029 ( 3654 PWs) bands (ev): -8.9809 -8.9809 -5.4375 -5.4375 -0.1825 -0.1825 0.4738 0.4738 1.0642 1.0642 2.3132 2.3132 2.8875 2.8875 2.9160 2.9160 3.6010 3.6010 3.6569 3.6569 3.7890 3.7890 3.9292 3.9292 4.3398 4.3398 4.6108 4.6108 5.1361 5.1361 5.3609 5.3609 5.8389 5.8389 6.5158 6.5158 7.7998 7.7998 9.2928 9.2928 10.5510 10.5510 11.0107 11.0107 k = 0.5458 0.1636-0.1802 ( 3657 PWs) bands (ev): -8.9970 -8.9970 -5.4478 -5.4478 -0.1335 -0.1335 0.4837 0.4837 1.0506 1.0506 2.2975 2.2975 2.8836 2.8836 2.9126 2.9126 3.6092 3.6092 3.6634 3.6634 3.8013 3.8013 3.9323 3.9323 4.3407 4.3407 4.6381 4.6381 5.1858 5.1858 5.4108 5.4108 5.8776 5.8776 6.5299 6.5299 7.7387 7.7387 9.3103 9.3103 10.4541 10.4541 11.0516 11.0516 k = 0.5420 0.1624-0.1576 ( 3656 PWs) bands (ev): -9.0119 -9.0119 -5.4574 -5.4574 -0.0889 -0.0889 0.4951 0.4951 1.0382 1.0382 2.2820 2.2820 2.8800 2.8800 2.9094 2.9094 3.6168 3.6168 3.6696 3.6696 3.8127 3.8127 3.9356 3.9356 4.3400 4.3400 4.6626 4.6626 5.2403 5.2403 5.4605 5.4605 5.9132 5.9132 6.5439 6.5439 7.6657 7.6657 9.3405 9.3405 10.3626 10.3626 11.0915 11.0915 k = 0.5381 0.1613-0.1349 ( 3651 PWs) bands (ev): -9.0258 -9.0258 -5.4664 -5.4664 -0.0490 -0.0490 0.5080 0.5080 1.0269 1.0269 2.2669 2.2669 2.8767 2.8767 2.9064 2.9064 3.6236 3.6236 3.6756 3.6756 3.8232 3.8232 3.9391 3.9391 4.3384 4.3384 4.6838 4.6838 5.2989 5.2989 5.5098 5.5098 5.9452 5.9452 6.5578 6.5578 7.5835 7.5835 9.3815 9.3815 10.2770 10.2770 11.1279 11.1279 k = 0.5343 0.1602-0.1122 ( 3659 PWs) bands (ev): -9.0385 -9.0385 -5.4746 -5.4746 -0.0140 -0.0140 0.5221 0.5221 1.0169 1.0169 2.2524 2.2524 2.8737 2.8737 2.9037 2.9037 3.6295 3.6295 3.6812 3.6812 3.8325 3.8325 3.9426 3.9426 4.3363 4.3363 4.7020 4.7020 5.3608 5.3608 5.5583 5.5583 5.9729 5.9729 6.5717 6.5717 7.4952 7.4952 9.4309 9.4309 10.1981 10.1981 11.1588 11.1588 k = 0.5305 0.1590-0.0896 ( 3657 PWs) bands (ev): -9.0499 -9.0499 -5.4820 -5.4820 0.0161 0.0161 0.5370 0.5370 1.0082 1.0082 2.2385 2.2385 2.8709 2.8709 2.9012 2.9012 3.6349 3.6349 3.6864 3.6864 3.8407 3.8407 3.9463 3.9463 4.3340 4.3340 4.7173 4.7173 5.4251 5.4251 5.6056 5.6056 5.9958 5.9958 6.5855 6.5855 7.4036 7.4036 9.4861 9.4861 10.1265 10.1265 11.1826 11.1826 k = 0.5267 0.1579-0.0669 ( 3651 PWs) bands (ev): -9.0601 -9.0601 -5.4886 -5.4886 0.0415 0.0415 0.5523 0.5523 1.0007 1.0007 2.2257 2.2257 2.8685 2.8685 2.8991 2.8991 3.6395 3.6395 3.6912 3.6912 3.8477 3.8477 3.9501 3.9501 4.3317 4.3317 4.7300 4.7300 5.4906 5.4906 5.6515 5.6515 6.0132 6.0132 6.5990 6.5990 7.3114 7.3114 9.5444 9.5444 10.0628 10.0628 11.1981 11.1981 k = 0.5229 0.1567-0.0443 ( 3657 PWs) bands (ev): -9.0690 -9.0690 -5.4944 -5.4944 0.0624 0.0624 0.5672 0.5672 0.9945 0.9945 2.2139 2.2139 2.8664 2.8664 2.8971 2.8971 3.6435 3.6435 3.6955 3.6955 3.8536 3.8536 3.9537 3.9537 4.3295 4.3295 4.7403 4.7403 5.5557 5.5557 5.6958 5.6958 6.0247 6.0247 6.6118 6.6118 7.2214 7.2214 9.6029 9.6029 10.0077 10.0077 11.2050 11.2050 k = 0.5191 0.1556-0.0216 ( 3655 PWs) bands (ev): -9.0766 -9.0766 -5.4994 -5.4994 0.0792 0.0792 0.5812 0.5812 0.9895 0.9895 2.2034 2.2034 2.8646 2.8646 2.8955 2.8955 3.6468 3.6468 3.6993 3.6993 3.8584 3.8584 3.9571 3.9571 4.3276 4.3276 4.7488 4.7488 5.6181 5.6181 5.7390 5.7390 6.0300 6.0300 6.6236 6.6236 7.1362 7.1362 9.6581 9.6581 9.9622 9.9622 11.2038 11.2038 k = 0.5153 0.1544 0.0011 ( 3656 PWs) bands (ev): -9.0828 -9.0828 -5.5034 -5.5034 0.0923 0.0923 0.5936 0.5936 0.9855 0.9855 2.1946 2.1946 2.8631 2.8631 2.8942 2.8942 3.6494 3.6494 3.7024 3.7024 3.8621 3.8621 3.9601 3.9601 4.3259 4.3259 4.7554 4.7554 5.6745 5.6745 5.7817 5.7817 6.0288 6.0288 6.6339 6.6339 7.0590 7.0590 9.7062 9.7062 9.9279 9.9279 11.1962 11.1962 k = 0.5114 0.1533 0.0237 ( 3654 PWs) bands (ev): -9.0877 -9.0877 -5.5066 -5.5066 0.1021 0.1021 0.6039 0.6039 0.9827 0.9827 2.1875 2.1875 2.8619 2.8619 2.8932 2.8932 3.6515 3.6515 3.7049 3.7049 3.8649 3.8649 3.9626 3.9626 4.3246 4.3246 4.7604 4.7604 5.7209 5.7209 5.8255 5.8255 6.0208 6.0208 6.6421 6.6421 6.9932 6.9932 9.7423 9.7423 9.9068 9.9068 11.1848 11.1848 k = 0.5076 0.1522 0.0464 ( 3662 PWs) bands (ev): -9.0912 -9.0912 -5.5089 -5.5089 0.1089 0.1089 0.6115 0.6115 0.9807 0.9807 2.1823 2.1823 2.8611 2.8611 2.8924 2.8924 3.6529 3.6529 3.7067 3.7067 3.8668 3.8668 3.9644 3.9644 4.3236 4.3236 4.7638 4.7638 5.7542 5.7542 5.8702 5.8702 6.0054 6.0054 6.6480 6.6480 6.9424 6.9424 9.7629 9.7629 9.8997 9.8997 11.1731 11.1731 k = 0.5038 0.1510 0.0690 ( 3663 PWs) bands (ev): -9.0933 -9.0933 -5.5103 -5.5103 0.1128 0.1128 0.6162 0.6162 0.9796 0.9796 2.1791 2.1791 2.8605 2.8605 2.8919 2.8919 3.6537 3.6537 3.7077 3.7077 3.8680 3.8680 3.9656 3.9656 4.3230 4.3230 4.7659 4.7659 5.7738 5.7738 5.9132 5.9132 5.9824 5.9824 6.6513 6.6513 6.9102 6.9102 9.7705 9.7705 9.9013 9.9013 11.1645 11.1645 k = 0.5000 0.1499 0.0917 ( 3670 PWs) bands (ev): -9.0940 -9.0940 -5.5107 -5.5107 0.1141 0.1141 0.6178 0.6178 0.9792 0.9792 2.1780 2.1780 2.8603 2.8603 2.8917 2.8917 3.6540 3.6540 3.7081 3.7081 3.8684 3.8684 3.9660 3.9660 4.3228 4.3228 4.7665 4.7665 5.7802 5.7802 5.9485 5.9485 5.9542 5.9542 6.6524 6.6524 6.8992 6.8992 9.7720 9.7720 9.9032 9.9032 11.1613 11.1613 k = 0.5000-0.7592-0.4646 ( 3614 PWs) bands (ev): -8.4645 -8.4645 -5.1436 -5.1436 -1.5402 -1.5402 0.4573 0.4573 1.7285 1.7285 2.3439 2.3439 2.9362 2.9362 3.0839 3.0839 3.1137 3.1137 3.3945 3.3945 3.4689 3.4689 3.7843 3.7843 3.8646 3.8646 3.9580 3.9580 4.5122 4.5122 4.5646 4.5646 4.7145 4.7145 6.0071 6.0071 7.8217 7.8217 11.0508 11.0508 11.3807 11.3807 12.0561 12.0561 k = 0.5195-0.7498-0.4588 ( 3618 PWs) bands (ev): -8.4646 -8.4646 -5.1435 -5.1435 -1.5407 -1.5407 0.4572 0.4572 1.7275 1.7275 2.3450 2.3450 2.9367 2.9367 3.0829 3.0829 3.1145 3.1145 3.3946 3.3946 3.4695 3.4695 3.7837 3.7837 3.8609 3.8609 3.9629 3.9629 4.5120 4.5120 4.5645 4.5645 4.7165 4.7165 6.0082 6.0082 7.8200 7.8200 10.9787 10.9787 11.4407 11.4407 12.0727 12.0727 k = 0.5391-0.7404-0.4531 ( 3618 PWs) bands (ev): -8.4647 -8.4647 -5.1432 -5.1432 -1.5425 -1.5425 0.4571 0.4571 1.7243 1.7243 2.3484 2.3484 2.9384 2.9384 3.0803 3.0803 3.1167 3.1167 3.3950 3.3950 3.4713 3.4713 3.7817 3.7817 3.8524 3.8524 3.9755 3.9755 4.5113 4.5113 4.5642 4.5642 4.7224 4.7224 6.0115 6.0115 7.8149 7.8149 10.8336 10.8336 11.5471 11.5471 12.1243 12.1243 k = 0.5586-0.7311-0.4474 ( 3614 PWs) bands (ev): -8.4648 -8.4648 -5.1427 -5.1427 -1.5453 -1.5453 0.4568 0.4568 1.7191 1.7191 2.3540 2.3540 2.9410 2.9410 3.0765 3.0765 3.1199 3.1199 3.3955 3.3955 3.4742 3.4742 3.7774 3.7774 3.8432 3.8432 3.9925 3.9925 4.5100 4.5100 4.5640 4.5640 4.7324 4.7324 6.0170 6.0170 7.8064 7.8064 10.6691 10.6691 11.6435 11.6435 12.2132 12.2132 k = 0.5782-0.7217-0.4416 ( 3616 PWs) bands (ev): -8.4650 -8.4650 -5.1420 -5.1420 -1.5492 -1.5492 0.4565 0.4565 1.7120 1.7120 2.3617 2.3617 2.9442 2.9442 3.0720 3.0720 3.1239 3.1239 3.3963 3.3963 3.4781 3.4781 3.7699 3.7699 3.8362 3.8362 4.0115 4.0115 4.5077 4.5077 4.5642 4.5642 4.7466 4.7466 6.0245 6.0245 7.7944 7.7944 10.4992 10.4992 11.7190 11.7190 12.3345 12.3345 k = 0.5977-0.7123-0.4359 ( 3616 PWs) bands (ev): -8.4652 -8.4652 -5.1411 -5.1411 -1.5540 -1.5540 0.4561 0.4561 1.7033 1.7033 2.3712 2.3712 2.9476 2.9476 3.0673 3.0673 3.1286 3.1286 3.3973 3.3973 3.4827 3.4827 3.7592 3.7592 3.8327 3.8327 4.0312 4.0312 4.5040 4.5040 4.5654 4.5654 4.7650 4.7650 6.0339 6.0339 7.7789 7.7789 10.3290 10.3290 11.7780 11.7780 12.4741 12.4741 k = 0.6173-0.7030-0.4302 ( 3612 PWs) bands (ev): -8.4655 -8.4655 -5.1400 -5.1400 -1.5597 -1.5597 0.4556 0.4556 1.6933 1.6933 2.3825 2.3825 2.9506 2.9506 3.0627 3.0627 3.1340 3.1340 3.3985 3.3985 3.4877 3.4877 3.7464 3.7464 3.8324 3.8324 4.0508 4.0508 4.4988 4.4988 4.5680 4.5680 4.7877 4.7877 6.0450 6.0450 7.7599 7.7599 10.1610 10.1610 11.8274 11.8274 12.5960 12.5960 k = 0.6368-0.6936-0.4244 ( 3612 PWs) bands (ev): -8.4659 -8.4659 -5.1388 -5.1388 -1.5661 -1.5661 0.4551 0.4551 1.6821 1.6821 2.3952 2.3952 2.9527 2.9527 3.0585 3.0585 3.1402 3.1402 3.3999 3.3999 3.4928 3.4928 3.7326 3.7326 3.8344 3.8344 4.0697 4.0697 4.4920 4.4920 4.5723 4.5723 4.8149 4.8149 6.0577 6.0577 7.7371 7.7371 9.9969 9.9969 11.8717 11.8717 12.5984 12.5984 k = 0.6564-0.6842-0.4187 ( 3608 PWs) bands (ev): -8.4663 -8.4663 -5.1375 -5.1375 -1.5731 -1.5731 0.4545 0.4545 1.6700 1.6700 2.4093 2.4093 2.9534 2.9534 3.0550 3.0550 3.1474 3.1474 3.4013 3.4013 3.4977 3.4977 3.7191 3.7191 3.8380 3.8380 4.0875 4.0875 4.4836 4.4836 4.5784 4.5784 4.8466 4.8466 6.0718 6.0718 7.7106 7.7106 9.8381 9.8381 11.9127 11.9127 12.5480 12.5480 k = 0.6759-0.6749-0.4130 ( 3608 PWs) bands (ev): -8.4668 -8.4668 -5.1361 -5.1361 -1.5805 -1.5805 0.4539 0.4539 1.6573 1.6573 2.4244 2.4244 2.9522 2.9522 3.0523 3.0523 3.1557 3.1557 3.4029 3.4029 3.5019 3.5019 3.7064 3.7064 3.8427 3.8427 4.1037 4.1037 4.4740 4.4740 4.5861 4.5861 4.8828 4.8828 6.0871 6.0871 7.6801 7.6801 9.6855 9.6855 11.9498 11.9498 12.4905 12.4905 k = 0.6955-0.6655-0.4073 ( 3608 PWs) bands (ev): -8.4674 -8.4674 -5.1346 -5.1346 -1.5882 -1.5882 0.4532 0.4532 1.6443 1.6443 2.4404 2.4404 2.9492 2.9492 3.0506 3.0506 3.1650 3.1650 3.4046 3.4046 3.5049 3.5049 3.6954 3.6954 3.8482 3.8482 4.1181 4.1181 4.4634 4.4634 4.5954 4.5954 4.9234 4.9234 6.1032 6.1032 7.6456 7.6456 9.5404 9.5404 11.9802 11.9802 12.4319 12.4319 k = 0.7150-0.6561-0.4015 ( 3608 PWs) bands (ev): -8.4680 -8.4680 -5.1330 -5.1330 -1.5959 -1.5959 0.4525 0.4525 1.6312 1.6312 2.4569 2.4569 2.9444 2.9444 3.0496 3.0496 3.1754 3.1754 3.4063 3.4063 3.5061 3.5061 3.6866 3.6866 3.8543 3.8543 4.1303 4.1303 4.4521 4.4521 4.6059 4.6059 4.9684 4.9684 6.1201 6.1201 7.6069 7.6069 9.4036 9.4036 11.9991 11.9991 12.3739 12.3739 k = 0.7346-0.6468-0.3958 ( 3608 PWs) bands (ev): -8.4686 -8.4686 -5.1314 -5.1314 -1.6036 -1.6036 0.4518 0.4518 1.6182 1.6182 2.4739 2.4739 2.9380 2.9380 3.0491 3.0491 3.1866 3.1866 3.4079 3.4079 3.5052 3.5052 3.6804 3.6804 3.8607 3.8607 4.1402 4.1402 4.4405 4.4405 4.6174 4.6174 5.0176 5.0176 6.1375 6.1375 7.5639 7.5639 9.2762 9.2762 12.0012 12.0012 12.3170 12.3170 k = 0.7541-0.6374-0.3901 ( 3612 PWs) bands (ev): -8.4693 -8.4693 -5.1299 -5.1299 -1.6111 -1.6111 0.4510 0.4510 1.6054 1.6054 2.4910 2.4910 2.9304 2.9304 3.0489 3.0489 3.1985 3.1985 3.4096 3.4096 3.5019 3.5019 3.6770 3.6770 3.8674 3.8674 4.1477 4.1477 4.4288 4.4288 4.6295 4.6295 5.0707 5.0707 6.1551 6.1551 7.5166 7.5166 9.1589 9.1589 11.9846 11.9846 12.2614 12.2614 k = 0.7737-0.6280-0.3843 ( 3617 PWs) bands (ev): -8.4701 -8.4701 -5.1284 -5.1284 -1.6182 -1.6182 0.4503 0.4503 1.5932 1.5932 2.5080 2.5080 2.9220 2.9220 3.0489 3.0489 3.2109 3.2109 3.4110 3.4110 3.4963 3.4963 3.6762 3.6762 3.8742 3.8742 4.1529 4.1529 4.4174 4.4174 4.6417 4.6417 5.1271 5.1271 6.1729 6.1729 7.4653 7.4653 9.0526 9.0526 11.9531 11.9531 12.2077 12.2077 k = 0.7932-0.6187-0.3786 ( 3617 PWs) bands (ev): -8.4710 -8.4710 -5.1269 -5.1269 -1.6247 -1.6247 0.4497 0.4497 1.5815 1.5815 2.5247 2.5247 2.9131 2.9131 3.0490 3.0490 3.2237 3.2237 3.4124 3.4124 3.4889 3.4889 3.6778 3.6778 3.8809 3.8809 4.1558 4.1558 4.4065 4.4065 4.6538 4.6538 5.1862 5.1862 6.1906 6.1906 7.4104 7.4104 8.9579 8.9579 11.9132 11.9132 12.1568 12.1568 k = 0.8128-0.6093-0.3729 ( 3621 PWs) bands (ev): -8.4719 -8.4719 -5.1256 -5.1256 -1.6305 -1.6305 0.4490 0.4490 1.5706 1.5706 2.5408 2.5408 2.9040 2.9040 3.0491 3.0491 3.2366 3.2366 3.4135 3.4135 3.4800 3.4800 3.6813 3.6813 3.8873 3.8873 4.1565 4.1565 4.3963 4.3963 4.6652 4.6652 5.2471 5.2471 6.2081 6.2081 7.3526 7.3526 8.8752 8.8752 11.8705 11.8705 12.1093 12.1093 Writing output data file CuI.save init_run : 1.00s CPU 0.97s WALL ( 1 calls) electrons : 263.36s CPU 175.64s WALL ( 1 calls) Called by init_run: wfcinit : 0.17s CPU 0.50s WALL ( 1 calls) potinit : 0.14s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 263.36s CPU 175.63s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.20s CPU 0.11s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.23s WALL ( 297 calls) cegterg : 225.37s CPU 154.15s WALL ( 305 calls) Called by sum_band: Called by *egterg: h_psi : 176.12s CPU 109.64s WALL ( 5439 calls) s_psi : 5.28s CPU 3.40s WALL ( 5439 calls) g_psi : 0.07s CPU 0.07s WALL ( 4837 calls) cdiaghg : 64.16s CPU 49.65s WALL ( 5134 calls) cegterg:over : 6.01s CPU 4.36s WALL ( 4837 calls) cegterg:upda : 3.14s CPU 2.26s WALL ( 4837 calls) cegterg:last : 1.99s CPU 1.52s WALL ( 899 calls) cdiaghg:chol : 2.66s CPU 2.07s WALL ( 5134 calls) cdiaghg:inve : 0.78s CPU 0.59s WALL ( 5134 calls) cdiaghg:para : 3.40s CPU 2.73s WALL ( 10268 calls) Called by h_psi: h_psi:vloc : 163.72s CPU 101.69s WALL ( 5439 calls) h_psi:vnl : 12.28s CPU 7.89s WALL ( 5439 calls) add_vuspsi : 7.48s CPU 4.64s WALL ( 5439 calls) General routines calbec : 4.78s CPU 3.23s WALL ( 5439 calls) fft : 0.08s CPU 0.05s WALL ( 19 calls) ffts : 0.02s CPU 0.02s WALL ( 4 calls) fftw : 158.34s CPU 98.22s WALL ( 502720 calls) interpolate : 0.03s CPU 0.02s WALL ( 4 calls) davcio : 0.18s CPU 0.36s WALL ( 594 calls) Parallel routines fft_scatter : 92.25s CPU 60.22s WALL ( 502743 calls) PWSCF : 4m44.89s CPU 3m43.59s WALL This run was terminated on: 5:37:48 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=