Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:48: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Rb2HgO2.save/ file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 136 61 18 3275 986 158 Max 137 62 19 3277 1005 159 Sum 4929 2223 651 117939 35755 5711 bravais-lattice index = 14 lattice parameter (alat) = 14.5463 a.u. unit-cell volume = 823.0702 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 416.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.546342 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.855439 celldm(5)= -0.855439 celldm(6)= 0.710878 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.710878 0.703315 0.000000 ) a(3) = ( -0.855439 -0.351658 0.380212 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.010753 1.315057 ) b(2) = ( 0.000000 1.421838 1.315057 ) b(3) = ( 0.000000 0.000000 2.630114 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 Hg 12.00 200.59000 Hg( 1.00) O 6.00 15.99940 O( 1.00) Rb 9.00 85.46780 Rb( 1.00) 4 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 329 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 2) = ( 0.0000000 0.0000000 0.0243529), wk = 0.0030395 k( 3) = ( 0.0000000 0.0000000 0.0487058), wk = 0.0030395 k( 4) = ( 0.0000000 0.0000000 0.0730587), wk = 0.0030395 k( 5) = ( 0.0000000 0.0000000 0.0974116), wk = 0.0030395 k( 6) = ( 0.0000000 0.0000000 0.1217645), wk = 0.0030395 k( 7) = ( 0.0000000 0.0000000 0.1461174), wk = 0.0030395 k( 8) = ( 0.0000000 0.0000000 0.1704703), wk = 0.0030395 k( 9) = ( 0.0000000 0.0000000 0.1948232), wk = 0.0030395 k( 10) = ( 0.0000000 0.0000000 0.2191761), wk = 0.0030395 k( 11) = ( 0.0000000 0.0000000 0.2435290), wk = 0.0030395 k( 12) = ( 0.0000000 0.0000000 0.2678819), wk = 0.0030395 k( 13) = ( 0.0000000 0.0000000 0.2922349), wk = 0.0030395 k( 14) = ( 0.0000000 0.0000000 0.3165878), wk = 0.0030395 k( 15) = ( 0.0000000 0.0000000 0.3409407), wk = 0.0030395 k( 16) = ( 0.0000000 0.0000000 0.3652936), wk = 0.0030395 k( 17) = ( 0.0000000 0.0000000 0.3896465), wk = 0.0030395 k( 18) = ( 0.0000000 0.0000000 0.4139994), wk = 0.0030395 k( 19) = ( 0.0000000 0.0000000 0.4383523), wk = 0.0030395 k( 20) = ( 0.0000000 0.0000000 0.4627052), wk = 0.0030395 k( 21) = ( 0.0000000 0.0000000 0.4870581), wk = 0.0030395 k( 22) = ( 0.0000000 0.0000000 0.5114110), wk = 0.0030395 k( 23) = ( 0.0000000 0.0000000 0.5357639), wk = 0.0030395 k( 24) = ( 0.0000000 0.0000000 0.5601168), wk = 0.0030395 k( 25) = ( 0.0000000 0.0000000 0.5844697), wk = 0.0030395 k( 26) = ( 0.0000000 0.0000000 0.6088226), wk = 0.0030395 k( 27) = ( 0.0000000 0.0000000 0.6331755), wk = 0.0030395 k( 28) = ( 0.0000000 0.0000000 0.6575284), wk = 0.0030395 k( 29) = ( 0.0000000 0.0000000 0.6818813), wk = 0.0030395 k( 30) = ( 0.0000000 0.0000000 0.7062342), wk = 0.0030395 k( 31) = ( 0.0000000 0.0000000 0.7305871), wk = 0.0030395 k( 32) = ( 0.0000000 0.0000000 0.7549401), wk = 0.0030395 k( 33) = ( 0.0000000 0.0000000 0.7792930), wk = 0.0030395 k( 34) = ( 0.0000000 0.0000000 0.8036459), wk = 0.0030395 k( 35) = ( 0.0000000 0.0000000 0.8279987), wk = 0.0030395 k( 36) = ( 0.0000000 0.0000000 0.8523517), wk = 0.0030395 k( 37) = ( 0.0000000 0.0000000 0.8767046), wk = 0.0030395 k( 38) = ( 0.0000000 0.0000000 0.9010575), wk = 0.0030395 k( 39) = ( 0.0000000 0.0000000 0.9254104), wk = 0.0030395 k( 40) = ( 0.0000000 0.0000000 0.9497633), wk = 0.0030395 k( 41) = ( 0.0000000 0.0000000 0.9741162), wk = 0.0030395 k( 42) = ( 0.0000000 0.0000000 0.9984691), wk = 0.0030395 k( 43) = ( 0.0000000 0.0000000 1.0228220), wk = 0.0030395 k( 44) = ( 0.0000000 0.0000000 1.0471749), wk = 0.0030395 k( 45) = ( 0.0000000 0.0000000 1.0715278), wk = 0.0030395 k( 46) = ( 0.0000000 0.0000000 1.0958807), wk = 0.0030395 k( 47) = ( 0.0000000 0.0000000 1.1202336), wk = 0.0030395 k( 48) = ( 0.0000000 0.0000000 1.1445865), wk = 0.0030395 k( 49) = ( 0.0000000 0.0000000 1.1689394), wk = 0.0030395 k( 50) = ( 0.0000000 0.0000000 1.1932923), wk = 0.0030395 k( 51) = ( 0.0000000 0.0000000 1.2176452), wk = 0.0030395 k( 52) = ( 0.0000000 0.0000000 1.2419981), wk = 0.0030395 k( 53) = ( 0.0000000 0.0000000 1.2663510), wk = 0.0030395 k( 54) = ( 0.0000000 0.0000000 1.2907040), wk = 0.0030395 k( 55) = ( 0.0000000 0.0000000 1.3150569), wk = 0.0030395 k( 56) = ( 0.0000000 0.0000000 1.3150569), wk = 0.0030395 k( 57) = ( -0.0084495 0.0205542 1.3150569), wk = 0.0030395 k( 58) = ( -0.0168990 0.0411084 1.3150569), wk = 0.0030395 k( 59) = ( -0.0253486 0.0616627 1.3150569), wk = 0.0030395 k( 60) = ( -0.0337981 0.0822169 1.3150569), wk = 0.0030395 k( 61) = ( -0.0422476 0.1027711 1.3150569), wk = 0.0030395 k( 62) = ( -0.0422476 0.1027711 1.3150569), wk = 0.0030395 k( 63) = ( -0.0487869 0.1186786 1.2978577), wk = 0.0030395 k( 64) = ( -0.0553262 0.1345861 1.2806585), wk = 0.0030395 k( 65) = ( -0.0618655 0.1504935 1.2634594), wk = 0.0030395 k( 66) = ( -0.0684049 0.1664010 1.2462602), wk = 0.0030395 k( 67) = ( -0.0749442 0.1823085 1.2290611), wk = 0.0030395 k( 68) = ( -0.0814835 0.1982160 1.2118619), wk = 0.0030395 k( 69) = ( -0.0880228 0.2141235 1.1946628), wk = 0.0030395 k( 70) = ( -0.0945621 0.2300310 1.1774636), wk = 0.0030395 k( 71) = ( -0.1011015 0.2459385 1.1602645), wk = 0.0030395 k( 72) = ( -0.1076408 0.2618460 1.1430653), wk = 0.0030395 k( 73) = ( -0.1141801 0.2777535 1.1258662), wk = 0.0030395 k( 74) = ( -0.1207194 0.2936610 1.1086670), wk = 0.0030395 k( 75) = ( -0.1272588 0.3095685 1.0914678), wk = 0.0030395 k( 76) = ( -0.1337981 0.3254760 1.0742687), wk = 0.0030395 k( 77) = ( -0.1403374 0.3413834 1.0570695), wk = 0.0030395 k( 78) = ( -0.1468767 0.3572909 1.0398704), wk = 0.0030395 k( 79) = ( -0.1534160 0.3731984 1.0226712), wk = 0.0030395 k( 80) = ( -0.1599553 0.3891059 1.0054721), wk = 0.0030395 k( 81) = ( -0.1664947 0.4050134 0.9882729), wk = 0.0030395 k( 82) = ( -0.1730340 0.4209209 0.9710738), wk = 0.0030395 k( 83) = ( -0.1795733 0.4368284 0.9538746), wk = 0.0030395 k( 84) = ( -0.1861126 0.4527359 0.9366754), wk = 0.0030395 k( 85) = ( -0.1926519 0.4686434 0.9194763), wk = 0.0030395 k( 86) = ( -0.1991913 0.4845509 0.9022771), wk = 0.0030395 k( 87) = ( -0.2057306 0.5004583 0.8850780), wk = 0.0030395 k( 88) = ( -0.2122699 0.5163658 0.8678788), wk = 0.0030395 k( 89) = ( -0.2188092 0.5322733 0.8506796), wk = 0.0030395 k( 90) = ( -0.2253486 0.5481808 0.8334805), wk = 0.0030395 k( 91) = ( -0.2318879 0.5640883 0.8162813), wk = 0.0030395 k( 92) = ( -0.2384272 0.5799958 0.7990822), wk = 0.0030395 k( 93) = ( -0.2449665 0.5959033 0.7818830), wk = 0.0030395 k( 94) = ( -0.2515058 0.6118108 0.7646839), wk = 0.0030395 k( 95) = ( -0.2580452 0.6277183 0.7474847), wk = 0.0030395 k( 96) = ( -0.2645845 0.6436258 0.7302856), wk = 0.0030395 k( 97) = ( -0.2711238 0.6595332 0.7130864), wk = 0.0030395 k( 98) = ( -0.2711238 0.6595332 0.7130864), wk = 0.0030395 k( 99) = ( -0.2646685 0.6438301 0.6961081), wk = 0.0030395 k( 100) = ( -0.2582131 0.6281269 0.6791299), wk = 0.0030395 k( 101) = ( -0.2517578 0.6124237 0.6621517), wk = 0.0030395 k( 102) = ( -0.2453025 0.5967206 0.6451734), wk = 0.0030395 k( 103) = ( -0.2388472 0.5810174 0.6281952), wk = 0.0030395 k( 104) = ( -0.2323918 0.5653142 0.6112169), wk = 0.0030395 k( 105) = ( -0.2259365 0.5496110 0.5942387), wk = 0.0030395 k( 106) = ( -0.2194812 0.5339079 0.5772604), wk = 0.0030395 k( 107) = ( -0.2130258 0.5182047 0.5602822), wk = 0.0030395 k( 108) = ( -0.2065705 0.5025015 0.5433039), wk = 0.0030395 k( 109) = ( -0.2001152 0.4867984 0.5263257), wk = 0.0030395 k( 110) = ( -0.1936598 0.4710952 0.5093474), wk = 0.0030395 k( 111) = ( -0.1872045 0.4553920 0.4923692), wk = 0.0030395 k( 112) = ( -0.1807492 0.4396888 0.4753909), wk = 0.0030395 k( 113) = ( -0.1742939 0.4239857 0.4584127), wk = 0.0030395 k( 114) = ( -0.1678385 0.4082825 0.4414344), wk = 0.0030395 k( 115) = ( -0.1613832 0.3925793 0.4244562), wk = 0.0030395 k( 116) = ( -0.1549279 0.3768761 0.4074779), wk = 0.0030395 k( 117) = ( -0.1484726 0.3611730 0.3904997), wk = 0.0030395 k( 118) = ( -0.1420172 0.3454698 0.3735214), wk = 0.0030395 k( 119) = ( -0.1355619 0.3297666 0.3565432), wk = 0.0030395 k( 120) = ( -0.1291066 0.3140635 0.3395650), wk = 0.0030395 k( 121) = ( -0.1226512 0.2983603 0.3225867), wk = 0.0030395 k( 122) = ( -0.1161959 0.2826571 0.3056085), wk = 0.0030395 k( 123) = ( -0.1097406 0.2669539 0.2886302), wk = 0.0030395 k( 124) = ( -0.1032852 0.2512508 0.2716520), wk = 0.0030395 k( 125) = ( -0.0968299 0.2355476 0.2546737), wk = 0.0030395 k( 126) = ( -0.0903746 0.2198444 0.2376955), wk = 0.0030395 k( 127) = ( -0.0839193 0.2041412 0.2207172), wk = 0.0030395 k( 128) = ( -0.0774639 0.1884381 0.2037390), wk = 0.0030395 k( 129) = ( -0.0710086 0.1727349 0.1867607), wk = 0.0030395 k( 130) = ( -0.0645533 0.1570317 0.1697825), wk = 0.0030395 k( 131) = ( -0.0580980 0.1413286 0.1528042), wk = 0.0030395 k( 132) = ( -0.0516426 0.1256254 0.1358260), wk = 0.0030395 k( 133) = ( -0.0451873 0.1099222 0.1188477), wk = 0.0030395 k( 134) = ( -0.0387320 0.0942190 0.1018695), wk = 0.0030395 k( 135) = ( -0.0322766 0.0785159 0.0848912), wk = 0.0030395 k( 136) = ( -0.0258213 0.0628127 0.0679130), wk = 0.0030395 k( 137) = ( -0.0193660 0.0471095 0.0509348), wk = 0.0030395 k( 138) = ( -0.0129107 0.0314064 0.0339565), wk = 0.0030395 k( 139) = ( -0.0064553 0.0157032 0.0169783), wk = 0.0030395 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 141) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 142) = ( 0.0217391 0.0089366 -0.0000000), wk = 0.0030395 k( 143) = ( 0.0434783 0.0178732 -0.0000000), wk = 0.0030395 k( 144) = ( 0.0652174 0.0268098 0.0000000), wk = 0.0030395 k( 145) = ( 0.0869565 0.0357465 -0.0000000), wk = 0.0030395 k( 146) = ( 0.1086957 0.0446831 -0.0000000), wk = 0.0030395 k( 147) = ( 0.1304348 0.0536197 0.0000000), wk = 0.0030395 k( 148) = ( 0.1521739 0.0625563 -0.0000000), wk = 0.0030395 k( 149) = ( 0.1739130 0.0714929 -0.0000000), wk = 0.0030395 k( 150) = ( 0.1956522 0.0804295 -0.0000000), wk = 0.0030395 k( 151) = ( 0.2173913 0.0893662 -0.0000000), wk = 0.0030395 k( 152) = ( 0.2391304 0.0983028 -0.0000000), wk = 0.0030395 k( 153) = ( 0.2608696 0.1072394 0.0000000), wk = 0.0030395 k( 154) = ( 0.2826087 0.1161760 0.0000000), wk = 0.0030395 k( 155) = ( 0.3043478 0.1251126 0.0000000), wk = 0.0030395 k( 156) = ( 0.3260870 0.1340492 -0.0000000), wk = 0.0030395 k( 157) = ( 0.3478261 0.1429859 -0.0000000), wk = 0.0030395 k( 158) = ( 0.3695652 0.1519225 0.0000000), wk = 0.0030395 k( 159) = ( 0.3913044 0.1608591 0.0000000), wk = 0.0030395 k( 160) = ( 0.4130435 0.1697957 0.0000000), wk = 0.0030395 k( 161) = ( 0.4347826 0.1787323 0.0000000), wk = 0.0030395 k( 162) = ( 0.4565217 0.1876689 0.0000000), wk = 0.0030395 k( 163) = ( 0.4782609 0.1966056 0.0000000), wk = 0.0030395 k( 164) = ( 0.5000000 0.2055422 0.0000000), wk = 0.0030395 k( 165) = ( 0.5000000 0.2055422 0.0000000), wk = 0.0030395 k( 166) = ( 0.4934607 0.2214497 0.0171992), wk = 0.0030395 k( 167) = ( 0.4869214 0.2373572 0.0343983), wk = 0.0030395 k( 168) = ( 0.4803820 0.2532646 0.0515975), wk = 0.0030395 k( 169) = ( 0.4738427 0.2691721 0.0687966), wk = 0.0030395 k( 170) = ( 0.4673034 0.2850796 0.0859958), wk = 0.0030395 k( 171) = ( 0.4607641 0.3009871 0.1031949), wk = 0.0030395 k( 172) = ( 0.4542248 0.3168946 0.1203941), wk = 0.0030395 k( 173) = ( 0.4476854 0.3328021 0.1375932), wk = 0.0030395 k( 174) = ( 0.4411461 0.3487096 0.1547924), wk = 0.0030395 k( 175) = ( 0.4346068 0.3646171 0.1719916), wk = 0.0030395 k( 176) = ( 0.4280675 0.3805246 0.1891907), wk = 0.0030395 k( 177) = ( 0.4215282 0.3964320 0.2063899), wk = 0.0030395 k( 178) = ( 0.4149888 0.4123395 0.2235890), wk = 0.0030395 k( 179) = ( 0.4084495 0.4282470 0.2407882), wk = 0.0030395 k( 180) = ( 0.4019102 0.4441545 0.2579873), wk = 0.0030395 k( 181) = ( 0.3953709 0.4600620 0.2751865), wk = 0.0030395 k( 182) = ( 0.3888316 0.4759695 0.2923856), wk = 0.0030395 k( 183) = ( 0.3822922 0.4918770 0.3095848), wk = 0.0030395 k( 184) = ( 0.3757529 0.5077845 0.3267839), wk = 0.0030395 k( 185) = ( 0.3692136 0.5236920 0.3439831), wk = 0.0030395 k( 186) = ( 0.3626743 0.5395995 0.3611823), wk = 0.0030395 k( 187) = ( 0.3561350 0.5555070 0.3783814), wk = 0.0030395 k( 188) = ( 0.3495956 0.5714145 0.3955806), wk = 0.0030395 k( 189) = ( 0.3430563 0.5873220 0.4127798), wk = 0.0030395 k( 190) = ( 0.3365170 0.6032294 0.4299789), wk = 0.0030395 k( 191) = ( 0.3299777 0.6191369 0.4471781), wk = 0.0030395 k( 192) = ( 0.3234383 0.6350444 0.4643772), wk = 0.0030395 k( 193) = ( 0.3168990 0.6509519 0.4815764), wk = 0.0030395 k( 194) = ( 0.3103597 0.6668594 0.4987755), wk = 0.0030395 k( 195) = ( 0.3038204 0.6827669 0.5159747), wk = 0.0030395 k( 196) = ( 0.2972811 0.6986744 0.5331738), wk = 0.0030395 k( 197) = ( 0.2907418 0.7145819 0.5503730), wk = 0.0030395 k( 198) = ( 0.2842024 0.7304894 0.5675721), wk = 0.0030395 k( 199) = ( 0.2776631 0.7463969 0.5847713), wk = 0.0030395 k( 200) = ( 0.2711238 0.7623043 0.6019705), wk = 0.0030395 k( 201) = ( 0.2711238 0.7623043 0.6019705), wk = 0.0030395 k( 202) = ( 0.2485301 0.7580222 0.6066003), wk = 0.0030395 k( 203) = ( 0.2259365 0.7537401 0.6112301), wk = 0.0030395 k( 204) = ( 0.2033428 0.7494580 0.6158600), wk = 0.0030395 k( 205) = ( 0.1807492 0.7451758 0.6204898), wk = 0.0030395 k( 206) = ( 0.1581556 0.7408937 0.6251196), wk = 0.0030395 k( 207) = ( 0.1355619 0.7366116 0.6297494), wk = 0.0030395 k( 208) = ( 0.1129683 0.7323294 0.6343793), wk = 0.0030395 k( 209) = ( 0.0903746 0.7280473 0.6390091), wk = 0.0030395 k( 210) = ( 0.0677810 0.7237652 0.6436389), wk = 0.0030395 k( 211) = ( 0.0451873 0.7194830 0.6482688), wk = 0.0030395 k( 212) = ( 0.0225936 0.7152009 0.6528986), wk = 0.0030395 k( 213) = ( 0.0000000 0.7109188 0.6575284), wk = 0.0030395 k( 214) = ( 0.0000000 0.7109188 0.6575284), wk = 0.0030395 k( 215) = ( 0.0065790 0.6949149 0.6748318), wk = 0.0030395 k( 216) = ( 0.0131579 0.6789110 0.6921352), wk = 0.0030395 k( 217) = ( 0.0197368 0.6629071 0.7094386), wk = 0.0030395 k( 218) = ( 0.0263158 0.6469032 0.7267419), wk = 0.0030395 k( 219) = ( 0.0328947 0.6308994 0.7440453), wk = 0.0030395 k( 220) = ( 0.0394737 0.6148955 0.7613487), wk = 0.0030395 k( 221) = ( 0.0460526 0.5988916 0.7786521), wk = 0.0030395 k( 222) = ( 0.0526316 0.5828877 0.7959555), wk = 0.0030395 k( 223) = ( 0.0592105 0.5668838 0.8132589), wk = 0.0030395 k( 224) = ( 0.0657895 0.5508799 0.8305622), wk = 0.0030395 k( 225) = ( 0.0723684 0.5348760 0.8478656), wk = 0.0030395 k( 226) = ( 0.0789474 0.5188721 0.8651690), wk = 0.0030395 k( 227) = ( 0.0855263 0.5028683 0.8824724), wk = 0.0030395 k( 228) = ( 0.0921053 0.4868644 0.8997757), wk = 0.0030395 k( 229) = ( 0.0986842 0.4708605 0.9170791), wk = 0.0030395 k( 230) = ( 0.1052632 0.4548566 0.9343825), wk = 0.0030395 k( 231) = ( 0.1118421 0.4388527 0.9516859), wk = 0.0030395 k( 232) = ( 0.1184210 0.4228488 0.9689893), wk = 0.0030395 k( 233) = ( 0.1250000 0.4068449 0.9862926), wk = 0.0030395 k( 234) = ( 0.1315790 0.3908410 1.0035960), wk = 0.0030395 k( 235) = ( 0.1381579 0.3748372 1.0208994), wk = 0.0030395 k( 236) = ( 0.1447368 0.3588333 1.0382028), wk = 0.0030395 k( 237) = ( 0.1513158 0.3428294 1.0555062), wk = 0.0030395 k( 238) = ( 0.1578947 0.3268255 1.0728096), wk = 0.0030395 k( 239) = ( 0.1644737 0.3108216 1.0901129), wk = 0.0030395 k( 240) = ( 0.1710526 0.2948177 1.1074163), wk = 0.0030395 k( 241) = ( 0.1776316 0.2788138 1.1247197), wk = 0.0030395 k( 242) = ( 0.1842105 0.2628099 1.1420231), wk = 0.0030395 k( 243) = ( 0.1907895 0.2468061 1.1593264), wk = 0.0030395 k( 244) = ( 0.1973684 0.2308022 1.1766298), wk = 0.0030395 k( 245) = ( 0.2039474 0.2147983 1.1939332), wk = 0.0030395 k( 246) = ( 0.2105263 0.1987944 1.2112366), wk = 0.0030395 k( 247) = ( 0.2171053 0.1827905 1.2285400), wk = 0.0030395 k( 248) = ( 0.2236842 0.1667866 1.2458433), wk = 0.0030395 k( 249) = ( 0.2302632 0.1507827 1.2631467), wk = 0.0030395 k( 250) = ( 0.2368421 0.1347788 1.2804501), wk = 0.0030395 k( 251) = ( 0.2434210 0.1187750 1.2977535), wk = 0.0030395 k( 252) = ( 0.2500000 0.1027711 1.3150569), wk = 0.0030395 k( 253) = ( 0.2500000 0.1027711 1.3150569), wk = 0.0030395 k( 254) = ( 0.2708333 0.1113353 1.3057972), wk = 0.0030395 k( 255) = ( 0.2916667 0.1198996 1.2965375), wk = 0.0030395 k( 256) = ( 0.3125000 0.1284639 1.2872779), wk = 0.0030395 k( 257) = ( 0.3333333 0.1370281 1.2780182), wk = 0.0030395 k( 258) = ( 0.3541667 0.1455924 1.2687585), wk = 0.0030395 k( 259) = ( 0.3750000 0.1541566 1.2594989), wk = 0.0030395 k( 260) = ( 0.3958333 0.1627209 1.2502392), wk = 0.0030395 k( 261) = ( 0.4166667 0.1712851 1.2409796), wk = 0.0030395 k( 262) = ( 0.4375000 0.1798494 1.2317199), wk = 0.0030395 k( 263) = ( 0.4583333 0.1884137 1.2224602), wk = 0.0030395 k( 264) = ( 0.4791667 0.1969779 1.2132006), wk = 0.0030395 k( 265) = ( 0.5000000 0.2055422 1.2039409), wk = 0.0030395 k( 266) = ( 0.5000000 0.2055422 1.2039409), wk = 0.0030395 k( 267) = ( 0.5000000 0.2055422 1.1798621), wk = 0.0030395 k( 268) = ( 0.5000000 0.2055422 1.1557833), wk = 0.0030395 k( 269) = ( 0.5000000 0.2055422 1.1317045), wk = 0.0030395 k( 270) = ( 0.5000000 0.2055422 1.1076256), wk = 0.0030395 k( 271) = ( 0.5000000 0.2055422 1.0835468), wk = 0.0030395 k( 272) = ( 0.5000000 0.2055422 1.0594680), wk = 0.0030395 k( 273) = ( 0.5000000 0.2055422 1.0353892), wk = 0.0030395 k( 274) = ( 0.5000000 0.2055422 1.0113104), wk = 0.0030395 k( 275) = ( 0.5000000 0.2055422 0.9872315), wk = 0.0030395 k( 276) = ( 0.5000000 0.2055422 0.9631527), wk = 0.0030395 k( 277) = ( 0.5000000 0.2055422 0.9390739), wk = 0.0030395 k( 278) = ( 0.5000000 0.2055422 0.9149951), wk = 0.0030395 k( 279) = ( 0.5000000 0.2055422 0.8909163), wk = 0.0030395 k( 280) = ( 0.5000000 0.2055422 0.8668375), wk = 0.0030395 k( 281) = ( 0.5000000 0.2055422 0.8427586), wk = 0.0030395 k( 282) = ( 0.5000000 0.2055422 0.8186798), wk = 0.0030395 k( 283) = ( 0.5000000 0.2055422 0.7946010), wk = 0.0030395 k( 284) = ( 0.5000000 0.2055422 0.7705222), wk = 0.0030395 k( 285) = ( 0.5000000 0.2055422 0.7464434), wk = 0.0030395 k( 286) = ( 0.5000000 0.2055422 0.7223645), wk = 0.0030395 k( 287) = ( 0.5000000 0.2055422 0.6982857), wk = 0.0030395 k( 288) = ( 0.5000000 0.2055422 0.6742069), wk = 0.0030395 k( 289) = ( 0.5000000 0.2055422 0.6501281), wk = 0.0030395 k( 290) = ( 0.5000000 0.2055422 0.6260493), wk = 0.0030395 k( 291) = ( 0.5000000 0.2055422 0.6019705), wk = 0.0030395 k( 292) = ( 0.5000000 0.2055422 0.5778916), wk = 0.0030395 k( 293) = ( 0.5000000 0.2055422 0.5538128), wk = 0.0030395 k( 294) = ( 0.5000000 0.2055422 0.5297340), wk = 0.0030395 k( 295) = ( 0.5000000 0.2055422 0.5056552), wk = 0.0030395 k( 296) = ( 0.5000000 0.2055422 0.4815764), wk = 0.0030395 k( 297) = ( 0.5000000 0.2055422 0.4574976), wk = 0.0030395 k( 298) = ( 0.5000000 0.2055422 0.4334187), wk = 0.0030395 k( 299) = ( 0.5000000 0.2055422 0.4093399), wk = 0.0030395 k( 300) = ( 0.5000000 0.2055422 0.3852611), wk = 0.0030395 k( 301) = ( 0.5000000 0.2055422 0.3611823), wk = 0.0030395 k( 302) = ( 0.5000000 0.2055422 0.3371035), wk = 0.0030395 k( 303) = ( 0.5000000 0.2055422 0.3130246), wk = 0.0030395 k( 304) = ( 0.5000000 0.2055422 0.2889458), wk = 0.0030395 k( 305) = ( 0.5000000 0.2055422 0.2648670), wk = 0.0030395 k( 306) = ( 0.5000000 0.2055422 0.2407882), wk = 0.0030395 k( 307) = ( 0.5000000 0.2055422 0.2167094), wk = 0.0030395 k( 308) = ( 0.5000000 0.2055422 0.1926306), wk = 0.0030395 k( 309) = ( 0.5000000 0.2055422 0.1685517), wk = 0.0030395 k( 310) = ( 0.5000000 0.2055422 0.1444729), wk = 0.0030395 k( 311) = ( 0.5000000 0.2055422 0.1203941), wk = 0.0030395 k( 312) = ( 0.5000000 0.2055422 0.0963153), wk = 0.0030395 k( 313) = ( 0.5000000 0.2055422 0.0722364), wk = 0.0030395 k( 314) = ( 0.5000000 0.2055422 0.0481576), wk = 0.0030395 k( 315) = ( 0.5000000 0.2055422 0.0240788), wk = 0.0030395 k( 316) = ( 0.5000000 0.2055422 0.0000000), wk = 0.0030395 k( 317) = ( 0.0000000 0.0000000 1.3150569), wk = 0.0030395 k( 318) = ( 0.0208333 0.0085643 1.3150569), wk = 0.0030395 k( 319) = ( 0.0416667 0.0171285 1.3150569), wk = 0.0030395 k( 320) = ( 0.0625000 0.0256928 1.3150569), wk = 0.0030395 k( 321) = ( 0.0833333 0.0342570 1.3150569), wk = 0.0030395 k( 322) = ( 0.1041667 0.0428213 1.3150569), wk = 0.0030395 k( 323) = ( 0.1250000 0.0513855 1.3150569), wk = 0.0030395 k( 324) = ( 0.1458333 0.0599498 1.3150569), wk = 0.0030395 k( 325) = ( 0.1666667 0.0685141 1.3150569), wk = 0.0030395 k( 326) = ( 0.1875000 0.0770783 1.3150569), wk = 0.0030395 k( 327) = ( 0.2083333 0.0856426 1.3150569), wk = 0.0030395 k( 328) = ( 0.2291667 0.0942068 1.3150569), wk = 0.0030395 k( 329) = ( 0.2500000 0.1027711 1.3150569), wk = 0.0030395 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 2) = ( 0.0000000 0.0000000 0.0092593), wk = 0.0030395 k( 3) = ( 0.0000000 0.0000000 0.0185185), wk = 0.0030395 k( 4) = ( 0.0000000 0.0000000 0.0277778), wk = 0.0030395 k( 5) = ( 0.0000000 0.0000000 0.0370370), wk = 0.0030395 k( 6) = ( 0.0000000 0.0000000 0.0462963), wk = 0.0030395 k( 7) = ( 0.0000000 0.0000000 0.0555556), wk = 0.0030395 k( 8) = ( 0.0000000 0.0000000 0.0648148), wk = 0.0030395 k( 9) = ( 0.0000000 0.0000000 0.0740741), wk = 0.0030395 k( 10) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0030395 k( 11) = ( 0.0000000 0.0000000 0.0925926), wk = 0.0030395 k( 12) = ( 0.0000000 0.0000000 0.1018518), wk = 0.0030395 k( 13) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0030395 k( 14) = ( 0.0000000 0.0000000 0.1203704), wk = 0.0030395 k( 15) = ( 0.0000000 0.0000000 0.1296296), wk = 0.0030395 k( 16) = ( 0.0000000 0.0000000 0.1388889), wk = 0.0030395 k( 17) = ( 0.0000000 0.0000000 0.1481482), wk = 0.0030395 k( 18) = ( 0.0000000 0.0000000 0.1574074), wk = 0.0030395 k( 19) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0030395 k( 20) = ( 0.0000000 0.0000000 0.1759259), wk = 0.0030395 k( 21) = ( 0.0000000 0.0000000 0.1851852), wk = 0.0030395 k( 22) = ( 0.0000000 0.0000000 0.1944444), wk = 0.0030395 k( 23) = ( 0.0000000 0.0000000 0.2037037), wk = 0.0030395 k( 24) = ( 0.0000000 0.0000000 0.2129630), wk = 0.0030395 k( 25) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0030395 k( 26) = ( 0.0000000 0.0000000 0.2314815), wk = 0.0030395 k( 27) = ( 0.0000000 0.0000000 0.2407407), wk = 0.0030395 k( 28) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0030395 k( 29) = ( 0.0000000 0.0000000 0.2592593), wk = 0.0030395 k( 30) = ( 0.0000000 0.0000000 0.2685185), wk = 0.0030395 k( 31) = ( 0.0000000 0.0000000 0.2777778), wk = 0.0030395 k( 32) = ( 0.0000000 0.0000000 0.2870370), wk = 0.0030395 k( 33) = ( 0.0000000 0.0000000 0.2962963), wk = 0.0030395 k( 34) = ( 0.0000000 0.0000000 0.3055556), wk = 0.0030395 k( 35) = ( 0.0000000 0.0000000 0.3148148), wk = 0.0030395 k( 36) = ( 0.0000000 0.0000000 0.3240741), wk = 0.0030395 k( 37) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0030395 k( 38) = ( 0.0000000 0.0000000 0.3425926), wk = 0.0030395 k( 39) = ( 0.0000000 0.0000000 0.3518519), wk = 0.0030395 k( 40) = ( 0.0000000 0.0000000 0.3611111), wk = 0.0030395 k( 41) = ( 0.0000000 0.0000000 0.3703704), wk = 0.0030395 k( 42) = ( 0.0000000 0.0000000 0.3796296), wk = 0.0030395 k( 43) = ( 0.0000000 0.0000000 0.3888889), wk = 0.0030395 k( 44) = ( 0.0000000 0.0000000 0.3981481), wk = 0.0030395 k( 45) = ( 0.0000000 0.0000000 0.4074074), wk = 0.0030395 k( 46) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0030395 k( 47) = ( 0.0000000 0.0000000 0.4259259), wk = 0.0030395 k( 48) = ( 0.0000000 0.0000000 0.4351852), wk = 0.0030395 k( 49) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0030395 k( 50) = ( 0.0000000 0.0000000 0.4537037), wk = 0.0030395 k( 51) = ( 0.0000000 0.0000000 0.4629630), wk = 0.0030395 k( 52) = ( 0.0000000 0.0000000 0.4722222), wk = 0.0030395 k( 53) = ( 0.0000000 0.0000000 0.4814815), wk = 0.0030395 k( 54) = ( 0.0000000 0.0000000 0.4907407), wk = 0.0030395 k( 55) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030395 k( 56) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030395 k( 57) = ( -0.0084495 0.0084495 0.5000000), wk = 0.0030395 k( 58) = ( -0.0168990 0.0168990 0.5000000), wk = 0.0030395 k( 59) = ( -0.0253486 0.0253486 0.5000000), wk = 0.0030395 k( 60) = ( -0.0337981 0.0337981 0.5000000), wk = 0.0030395 k( 61) = ( -0.0422476 0.0422476 0.5000000), wk = 0.0030395 k( 62) = ( -0.0422476 0.0422476 0.5000000), wk = 0.0030395 k( 63) = ( -0.0487869 0.0487869 0.4934607), wk = 0.0030395 k( 64) = ( -0.0553262 0.0553262 0.4869214), wk = 0.0030395 k( 65) = ( -0.0618655 0.0618655 0.4803820), wk = 0.0030395 k( 66) = ( -0.0684049 0.0684049 0.4738427), wk = 0.0030395 k( 67) = ( -0.0749442 0.0749442 0.4673034), wk = 0.0030395 k( 68) = ( -0.0814835 0.0814835 0.4607641), wk = 0.0030395 k( 69) = ( -0.0880228 0.0880228 0.4542248), wk = 0.0030395 k( 70) = ( -0.0945621 0.0945621 0.4476854), wk = 0.0030395 k( 71) = ( -0.1011015 0.1011015 0.4411461), wk = 0.0030395 k( 72) = ( -0.1076408 0.1076408 0.4346068), wk = 0.0030395 k( 73) = ( -0.1141801 0.1141801 0.4280675), wk = 0.0030395 k( 74) = ( -0.1207194 0.1207194 0.4215282), wk = 0.0030395 k( 75) = ( -0.1272588 0.1272588 0.4149888), wk = 0.0030395 k( 76) = ( -0.1337981 0.1337981 0.4084495), wk = 0.0030395 k( 77) = ( -0.1403374 0.1403374 0.4019102), wk = 0.0030395 k( 78) = ( -0.1468767 0.1468767 0.3953709), wk = 0.0030395 k( 79) = ( -0.1534160 0.1534160 0.3888316), wk = 0.0030395 k( 80) = ( -0.1599553 0.1599553 0.3822922), wk = 0.0030395 k( 81) = ( -0.1664947 0.1664947 0.3757529), wk = 0.0030395 k( 82) = ( -0.1730340 0.1730340 0.3692136), wk = 0.0030395 k( 83) = ( -0.1795733 0.1795733 0.3626743), wk = 0.0030395 k( 84) = ( -0.1861126 0.1861126 0.3561350), wk = 0.0030395 k( 85) = ( -0.1926519 0.1926519 0.3495956), wk = 0.0030395 k( 86) = ( -0.1991913 0.1991913 0.3430563), wk = 0.0030395 k( 87) = ( -0.2057306 0.2057306 0.3365170), wk = 0.0030395 k( 88) = ( -0.2122699 0.2122699 0.3299777), wk = 0.0030395 k( 89) = ( -0.2188092 0.2188092 0.3234383), wk = 0.0030395 k( 90) = ( -0.2253486 0.2253486 0.3168990), wk = 0.0030395 k( 91) = ( -0.2318879 0.2318879 0.3103597), wk = 0.0030395 k( 92) = ( -0.2384272 0.2384272 0.3038204), wk = 0.0030395 k( 93) = ( -0.2449665 0.2449665 0.2972811), wk = 0.0030395 k( 94) = ( -0.2515058 0.2515058 0.2907418), wk = 0.0030395 k( 95) = ( -0.2580452 0.2580452 0.2842024), wk = 0.0030395 k( 96) = ( -0.2645845 0.2645845 0.2776631), wk = 0.0030395 k( 97) = ( -0.2711238 0.2711238 0.2711238), wk = 0.0030395 k( 98) = ( -0.2711238 0.2711238 0.2711238), wk = 0.0030395 k( 99) = ( -0.2646685 0.2646685 0.2646685), wk = 0.0030395 k( 100) = ( -0.2582131 0.2582131 0.2582131), wk = 0.0030395 k( 101) = ( -0.2517578 0.2517578 0.2517578), wk = 0.0030395 k( 102) = ( -0.2453025 0.2453025 0.2453025), wk = 0.0030395 k( 103) = ( -0.2388472 0.2388472 0.2388472), wk = 0.0030395 k( 104) = ( -0.2323918 0.2323918 0.2323918), wk = 0.0030395 k( 105) = ( -0.2259365 0.2259365 0.2259365), wk = 0.0030395 k( 106) = ( -0.2194812 0.2194812 0.2194812), wk = 0.0030395 k( 107) = ( -0.2130258 0.2130258 0.2130258), wk = 0.0030395 k( 108) = ( -0.2065705 0.2065705 0.2065705), wk = 0.0030395 k( 109) = ( -0.2001152 0.2001152 0.2001152), wk = 0.0030395 k( 110) = ( -0.1936598 0.1936599 0.1936598), wk = 0.0030395 k( 111) = ( -0.1872045 0.1872045 0.1872045), wk = 0.0030395 k( 112) = ( -0.1807492 0.1807492 0.1807492), wk = 0.0030395 k( 113) = ( -0.1742939 0.1742939 0.1742939), wk = 0.0030395 k( 114) = ( -0.1678385 0.1678385 0.1678385), wk = 0.0030395 k( 115) = ( -0.1613832 0.1613832 0.1613832), wk = 0.0030395 k( 116) = ( -0.1549279 0.1549279 0.1549279), wk = 0.0030395 k( 117) = ( -0.1484726 0.1484726 0.1484725), wk = 0.0030395 k( 118) = ( -0.1420172 0.1420172 0.1420172), wk = 0.0030395 k( 119) = ( -0.1355619 0.1355619 0.1355619), wk = 0.0030395 k( 120) = ( -0.1291066 0.1291066 0.1291066), wk = 0.0030395 k( 121) = ( -0.1226512 0.1226512 0.1226512), wk = 0.0030395 k( 122) = ( -0.1161959 0.1161959 0.1161959), wk = 0.0030395 k( 123) = ( -0.1097406 0.1097406 0.1097406), wk = 0.0030395 k( 124) = ( -0.1032852 0.1032853 0.1032852), wk = 0.0030395 k( 125) = ( -0.0968299 0.0968299 0.0968299), wk = 0.0030395 k( 126) = ( -0.0903746 0.0903746 0.0903746), wk = 0.0030395 k( 127) = ( -0.0839193 0.0839193 0.0839193), wk = 0.0030395 k( 128) = ( -0.0774639 0.0774639 0.0774639), wk = 0.0030395 k( 129) = ( -0.0710086 0.0710086 0.0710086), wk = 0.0030395 k( 130) = ( -0.0645533 0.0645533 0.0645533), wk = 0.0030395 k( 131) = ( -0.0580980 0.0580980 0.0580980), wk = 0.0030395 k( 132) = ( -0.0516426 0.0516426 0.0516426), wk = 0.0030395 k( 133) = ( -0.0451873 0.0451873 0.0451873), wk = 0.0030395 k( 134) = ( -0.0387320 0.0387320 0.0387320), wk = 0.0030395 k( 135) = ( -0.0322766 0.0322766 0.0322766), wk = 0.0030395 k( 136) = ( -0.0258213 0.0258213 0.0258213), wk = 0.0030395 k( 137) = ( -0.0193660 0.0193660 0.0193660), wk = 0.0030395 k( 138) = ( -0.0129107 0.0129107 0.0129107), wk = 0.0030395 k( 139) = ( -0.0064553 0.0064553 0.0064553), wk = 0.0030395 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 141) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 142) = ( 0.0217391 0.0217391 -0.0217391), wk = 0.0030395 k( 143) = ( 0.0434783 0.0434783 -0.0434783), wk = 0.0030395 k( 144) = ( 0.0652174 0.0652174 -0.0652174), wk = 0.0030395 k( 145) = ( 0.0869565 0.0869565 -0.0869565), wk = 0.0030395 k( 146) = ( 0.1086957 0.1086957 -0.1086957), wk = 0.0030395 k( 147) = ( 0.1304348 0.1304348 -0.1304348), wk = 0.0030395 k( 148) = ( 0.1521739 0.1521739 -0.1521739), wk = 0.0030395 k( 149) = ( 0.1739130 0.1739130 -0.1739130), wk = 0.0030395 k( 150) = ( 0.1956522 0.1956522 -0.1956522), wk = 0.0030395 k( 151) = ( 0.2173913 0.2173913 -0.2173913), wk = 0.0030395 k( 152) = ( 0.2391304 0.2391304 -0.2391304), wk = 0.0030395 k( 153) = ( 0.2608696 0.2608696 -0.2608696), wk = 0.0030395 k( 154) = ( 0.2826087 0.2826087 -0.2826087), wk = 0.0030395 k( 155) = ( 0.3043478 0.3043478 -0.3043478), wk = 0.0030395 k( 156) = ( 0.3260870 0.3260870 -0.3260870), wk = 0.0030395 k( 157) = ( 0.3478261 0.3478261 -0.3478261), wk = 0.0030395 k( 158) = ( 0.3695652 0.3695652 -0.3695652), wk = 0.0030395 k( 159) = ( 0.3913044 0.3913043 -0.3913043), wk = 0.0030395 k( 160) = ( 0.4130435 0.4130435 -0.4130435), wk = 0.0030395 k( 161) = ( 0.4347826 0.4347826 -0.4347826), wk = 0.0030395 k( 162) = ( 0.4565217 0.4565217 -0.4565217), wk = 0.0030395 k( 163) = ( 0.4782609 0.4782609 -0.4782609), wk = 0.0030395 k( 164) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030395 k( 165) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030395 k( 166) = ( 0.4934607 0.5065393 -0.4934607), wk = 0.0030395 k( 167) = ( 0.4869214 0.5130786 -0.4869214), wk = 0.0030395 k( 168) = ( 0.4803820 0.5196180 -0.4803820), wk = 0.0030395 k( 169) = ( 0.4738427 0.5261573 -0.4738427), wk = 0.0030395 k( 170) = ( 0.4673034 0.5326966 -0.4673034), wk = 0.0030395 k( 171) = ( 0.4607641 0.5392359 -0.4607641), wk = 0.0030395 k( 172) = ( 0.4542248 0.5457752 -0.4542248), wk = 0.0030395 k( 173) = ( 0.4476854 0.5523146 -0.4476854), wk = 0.0030395 k( 174) = ( 0.4411461 0.5588539 -0.4411461), wk = 0.0030395 k( 175) = ( 0.4346068 0.5653932 -0.4346068), wk = 0.0030395 k( 176) = ( 0.4280675 0.5719325 -0.4280675), wk = 0.0030395 k( 177) = ( 0.4215282 0.5784718 -0.4215282), wk = 0.0030395 k( 178) = ( 0.4149888 0.5850112 -0.4149888), wk = 0.0030395 k( 179) = ( 0.4084495 0.5915505 -0.4084495), wk = 0.0030395 k( 180) = ( 0.4019102 0.5980898 -0.4019102), wk = 0.0030395 k( 181) = ( 0.3953709 0.6046291 -0.3953709), wk = 0.0030395 k( 182) = ( 0.3888316 0.6111684 -0.3888316), wk = 0.0030395 k( 183) = ( 0.3822922 0.6177078 -0.3822922), wk = 0.0030395 k( 184) = ( 0.3757529 0.6242471 -0.3757529), wk = 0.0030395 k( 185) = ( 0.3692136 0.6307864 -0.3692136), wk = 0.0030395 k( 186) = ( 0.3626743 0.6373257 -0.3626743), wk = 0.0030395 k( 187) = ( 0.3561350 0.6438651 -0.3561350), wk = 0.0030395 k( 188) = ( 0.3495956 0.6504044 -0.3495956), wk = 0.0030395 k( 189) = ( 0.3430563 0.6569437 -0.3430563), wk = 0.0030395 k( 190) = ( 0.3365170 0.6634830 -0.3365170), wk = 0.0030395 k( 191) = ( 0.3299777 0.6700223 -0.3299777), wk = 0.0030395 k( 192) = ( 0.3234383 0.6765617 -0.3234383), wk = 0.0030395 k( 193) = ( 0.3168990 0.6831010 -0.3168990), wk = 0.0030395 k( 194) = ( 0.3103597 0.6896403 -0.3103597), wk = 0.0030395 k( 195) = ( 0.3038204 0.6961796 -0.3038204), wk = 0.0030395 k( 196) = ( 0.2972811 0.7027189 -0.2972811), wk = 0.0030395 k( 197) = ( 0.2907418 0.7092582 -0.2907418), wk = 0.0030395 k( 198) = ( 0.2842024 0.7157976 -0.2842024), wk = 0.0030395 k( 199) = ( 0.2776631 0.7223369 -0.2776631), wk = 0.0030395 k( 200) = ( 0.2711238 0.7288762 -0.2711238), wk = 0.0030395 k( 201) = ( 0.2711238 0.7288762 -0.2711238), wk = 0.0030395 k( 202) = ( 0.2485301 0.7098032 -0.2485301), wk = 0.0030395 k( 203) = ( 0.2259365 0.6907302 -0.2259365), wk = 0.0030395 k( 204) = ( 0.2033428 0.6716572 -0.2033428), wk = 0.0030395 k( 205) = ( 0.1807492 0.6525841 -0.1807492), wk = 0.0030395 k( 206) = ( 0.1581556 0.6335111 -0.1581556), wk = 0.0030395 k( 207) = ( 0.1355619 0.6144381 -0.1355619), wk = 0.0030395 k( 208) = ( 0.1129683 0.5953651 -0.1129683), wk = 0.0030395 k( 209) = ( 0.0903746 0.5762921 -0.0903746), wk = 0.0030395 k( 210) = ( 0.0677810 0.5572191 -0.0677809), wk = 0.0030395 k( 211) = ( 0.0451873 0.5381460 -0.0451873), wk = 0.0030395 k( 212) = ( 0.0225936 0.5190730 -0.0225937), wk = 0.0030395 k( 213) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030395 k( 214) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030395 k( 215) = ( 0.0065790 0.4934210 0.0065790), wk = 0.0030395 k( 216) = ( 0.0131579 0.4868421 0.0131579), wk = 0.0030395 k( 217) = ( 0.0197368 0.4802632 0.0197368), wk = 0.0030395 k( 218) = ( 0.0263158 0.4736842 0.0263158), wk = 0.0030395 k( 219) = ( 0.0328947 0.4671053 0.0328947), wk = 0.0030395 k( 220) = ( 0.0394737 0.4605263 0.0394737), wk = 0.0030395 k( 221) = ( 0.0460526 0.4539474 0.0460526), wk = 0.0030395 k( 222) = ( 0.0526316 0.4473684 0.0526316), wk = 0.0030395 k( 223) = ( 0.0592105 0.4407895 0.0592105), wk = 0.0030395 k( 224) = ( 0.0657895 0.4342105 0.0657895), wk = 0.0030395 k( 225) = ( 0.0723684 0.4276316 0.0723684), wk = 0.0030395 k( 226) = ( 0.0789474 0.4210526 0.0789474), wk = 0.0030395 k( 227) = ( 0.0855263 0.4144737 0.0855263), wk = 0.0030395 k( 228) = ( 0.0921053 0.4078947 0.0921053), wk = 0.0030395 k( 229) = ( 0.0986842 0.4013158 0.0986842), wk = 0.0030395 k( 230) = ( 0.1052632 0.3947368 0.1052632), wk = 0.0030395 k( 231) = ( 0.1118421 0.3881579 0.1118421), wk = 0.0030395 k( 232) = ( 0.1184210 0.3815790 0.1184210), wk = 0.0030395 k( 233) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0030395 k( 234) = ( 0.1315790 0.3684210 0.1315790), wk = 0.0030395 k( 235) = ( 0.1381579 0.3618421 0.1381579), wk = 0.0030395 k( 236) = ( 0.1447368 0.3552632 0.1447368), wk = 0.0030395 k( 237) = ( 0.1513158 0.3486842 0.1513158), wk = 0.0030395 k( 238) = ( 0.1578947 0.3421053 0.1578947), wk = 0.0030395 k( 239) = ( 0.1644737 0.3355263 0.1644737), wk = 0.0030395 k( 240) = ( 0.1710526 0.3289474 0.1710526), wk = 0.0030395 k( 241) = ( 0.1776316 0.3223684 0.1776316), wk = 0.0030395 k( 242) = ( 0.1842105 0.3157895 0.1842105), wk = 0.0030395 k( 243) = ( 0.1907895 0.3092105 0.1907895), wk = 0.0030395 k( 244) = ( 0.1973684 0.3026316 0.1973684), wk = 0.0030395 k( 245) = ( 0.2039474 0.2960526 0.2039474), wk = 0.0030395 k( 246) = ( 0.2105263 0.2894737 0.2105263), wk = 0.0030395 k( 247) = ( 0.2171053 0.2828947 0.2171053), wk = 0.0030395 k( 248) = ( 0.2236842 0.2763158 0.2236842), wk = 0.0030395 k( 249) = ( 0.2302632 0.2697368 0.2302632), wk = 0.0030395 k( 250) = ( 0.2368421 0.2631579 0.2368421), wk = 0.0030395 k( 251) = ( 0.2434210 0.2565789 0.2434210), wk = 0.0030395 k( 252) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030395 k( 253) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030395 k( 254) = ( 0.2708333 0.2708333 0.2256460), wk = 0.0030395 k( 255) = ( 0.2916667 0.2916667 0.2012921), wk = 0.0030395 k( 256) = ( 0.3125000 0.3125000 0.1769381), wk = 0.0030395 k( 257) = ( 0.3333333 0.3333333 0.1525841), wk = 0.0030395 k( 258) = ( 0.3541667 0.3541667 0.1282302), wk = 0.0030395 k( 259) = ( 0.3750000 0.3750000 0.1038762), wk = 0.0030395 k( 260) = ( 0.3958333 0.3958333 0.0795222), wk = 0.0030395 k( 261) = ( 0.4166667 0.4166667 0.0551683), wk = 0.0030395 k( 262) = ( 0.4375000 0.4375000 0.0308143), wk = 0.0030395 k( 263) = ( 0.4583333 0.4583333 0.0064603), wk = 0.0030395 k( 264) = ( 0.4791667 0.4791667 -0.0178936), wk = 0.0030395 k( 265) = ( 0.5000000 0.5000000 -0.0422476), wk = 0.0030395 k( 266) = ( 0.5000000 0.5000000 -0.0422476), wk = 0.0030395 k( 267) = ( 0.5000000 0.5000000 -0.0514026), wk = 0.0030395 k( 268) = ( 0.5000000 0.5000000 -0.0605577), wk = 0.0030395 k( 269) = ( 0.5000000 0.5000000 -0.0697127), wk = 0.0030395 k( 270) = ( 0.5000000 0.5000000 -0.0788678), wk = 0.0030395 k( 271) = ( 0.5000000 0.5000000 -0.0880228), wk = 0.0030395 k( 272) = ( 0.5000000 0.5000000 -0.0971779), wk = 0.0030395 k( 273) = ( 0.5000000 0.5000000 -0.1063329), wk = 0.0030395 k( 274) = ( 0.5000000 0.5000000 -0.1154880), wk = 0.0030395 k( 275) = ( 0.5000000 0.5000000 -0.1246430), wk = 0.0030395 k( 276) = ( 0.5000000 0.5000000 -0.1337981), wk = 0.0030395 k( 277) = ( 0.5000000 0.5000000 -0.1429531), wk = 0.0030395 k( 278) = ( 0.5000000 0.5000000 -0.1521082), wk = 0.0030395 k( 279) = ( 0.5000000 0.5000000 -0.1612632), wk = 0.0030395 k( 280) = ( 0.5000000 0.5000000 -0.1704183), wk = 0.0030395 k( 281) = ( 0.5000000 0.5000000 -0.1795733), wk = 0.0030395 k( 282) = ( 0.5000000 0.5000000 -0.1887284), wk = 0.0030395 k( 283) = ( 0.5000000 0.5000000 -0.1978834), wk = 0.0030395 k( 284) = ( 0.5000000 0.5000000 -0.2070385), wk = 0.0030395 k( 285) = ( 0.5000000 0.5000000 -0.2161935), wk = 0.0030395 k( 286) = ( 0.5000000 0.5000000 -0.2253486), wk = 0.0030395 k( 287) = ( 0.5000000 0.5000000 -0.2345036), wk = 0.0030395 k( 288) = ( 0.5000000 0.5000000 -0.2436587), wk = 0.0030395 k( 289) = ( 0.5000000 0.5000000 -0.2528137), wk = 0.0030395 k( 290) = ( 0.5000000 0.5000000 -0.2619687), wk = 0.0030395 k( 291) = ( 0.5000000 0.5000000 -0.2711238), wk = 0.0030395 k( 292) = ( 0.5000000 0.5000000 -0.2802788), wk = 0.0030395 k( 293) = ( 0.5000000 0.5000000 -0.2894339), wk = 0.0030395 k( 294) = ( 0.5000000 0.5000000 -0.2985889), wk = 0.0030395 k( 295) = ( 0.5000000 0.5000000 -0.3077440), wk = 0.0030395 k( 296) = ( 0.5000000 0.5000000 -0.3168990), wk = 0.0030395 k( 297) = ( 0.5000000 0.5000000 -0.3260541), wk = 0.0030395 k( 298) = ( 0.5000000 0.5000000 -0.3352091), wk = 0.0030395 k( 299) = ( 0.5000000 0.5000000 -0.3443642), wk = 0.0030395 k( 300) = ( 0.5000000 0.5000000 -0.3535192), wk = 0.0030395 k( 301) = ( 0.5000000 0.5000000 -0.3626743), wk = 0.0030395 k( 302) = ( 0.5000000 0.5000000 -0.3718293), wk = 0.0030395 k( 303) = ( 0.5000000 0.5000000 -0.3809844), wk = 0.0030395 k( 304) = ( 0.5000000 0.5000000 -0.3901394), wk = 0.0030395 k( 305) = ( 0.5000000 0.5000000 -0.3992945), wk = 0.0030395 k( 306) = ( 0.5000000 0.5000000 -0.4084495), wk = 0.0030395 k( 307) = ( 0.5000000 0.5000000 -0.4176046), wk = 0.0030395 k( 308) = ( 0.5000000 0.5000000 -0.4267596), wk = 0.0030395 k( 309) = ( 0.5000000 0.5000000 -0.4359147), wk = 0.0030395 k( 310) = ( 0.5000000 0.5000000 -0.4450697), wk = 0.0030395 k( 311) = ( 0.5000000 0.5000000 -0.4542248), wk = 0.0030395 k( 312) = ( 0.5000000 0.5000000 -0.4633798), wk = 0.0030395 k( 313) = ( 0.5000000 0.5000000 -0.4725349), wk = 0.0030395 k( 314) = ( 0.5000000 0.5000000 -0.4816899), wk = 0.0030395 k( 315) = ( 0.5000000 0.5000000 -0.4908450), wk = 0.0030395 k( 316) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030395 k( 317) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030395 k( 318) = ( 0.0208333 0.0208333 0.4791667), wk = 0.0030395 k( 319) = ( 0.0416667 0.0416667 0.4583333), wk = 0.0030395 k( 320) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0030395 k( 321) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0030395 k( 322) = ( 0.1041667 0.1041667 0.3958333), wk = 0.0030395 k( 323) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0030395 k( 324) = ( 0.1458333 0.1458333 0.3541667), wk = 0.0030395 k( 325) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0030395 k( 326) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0030395 k( 327) = ( 0.2083333 0.2083333 0.2916667), wk = 0.0030395 k( 328) = ( 0.2291667 0.2291667 0.2708333), wk = 0.0030395 k( 329) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030395 Dense grid: 117939 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 35755 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 260, 50) NL pseudopotentials 0.26 Mb ( 130, 130) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.03 Mb ( 3277) G-vector shells 0.01 Mb ( 1481) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.79 Mb ( 260, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.20 Mb ( 130, 2, 50) The potential is recalculated from file : ./Rb2HgO2.save/charge-density.dat Starting wfc are 66 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 4.9 secs Computing kpt #: 3 total cpu time spent up to now is 5.9 secs Computing kpt #: 4 total cpu time spent up to now is 6.9 secs Computing kpt #: 5 total cpu time spent up to now is 8.0 secs Computing kpt #: 6 total cpu time spent up to now is 9.0 secs Computing kpt #: 7 total cpu time spent up to now is 10.0 secs Computing kpt #: 8 total cpu time spent up to now is 11.3 secs Computing kpt #: 9 total cpu time spent up to now is 12.4 secs Computing kpt #: 10 total cpu time spent up to now is 13.6 secs Computing kpt #: 11 total cpu time spent up to now is 14.7 secs Computing kpt #: 12 total cpu time spent up to now is 15.7 secs Computing kpt #: 13 total cpu time spent up to now is 16.8 secs Computing kpt #: 14 total cpu time spent up to now is 18.0 secs Computing kpt #: 15 total cpu time spent up to now is 19.1 secs Computing kpt #: 16 total cpu time spent up to now is 20.2 secs Computing kpt #: 17 total cpu time spent up to now is 21.3 secs Computing kpt #: 18 total cpu time spent up to now is 22.4 secs Computing kpt #: 19 total cpu time spent up to now is 23.5 secs Computing kpt #: 20 total cpu time spent up to now is 24.8 secs Computing kpt #: 21 total cpu time spent up to now is 25.9 secs Computing kpt #: 22 total cpu time spent up to now is 27.0 secs Computing kpt #: 23 total cpu time spent up to now is 28.3 secs Computing kpt #: 24 total cpu time spent up to now is 29.4 secs Computing kpt #: 25 total cpu time spent up to now is 30.5 secs Computing kpt #: 26 total cpu time spent up to now is 31.8 secs Computing kpt #: 27 total cpu time spent up to now is 33.1 secs Computing kpt #: 28 total cpu time spent up to now is 34.3 secs Computing kpt #: 29 total cpu time spent up to now is 35.6 secs Computing kpt #: 30 total cpu time spent up to now is 36.7 secs Computing kpt #: 31 total cpu time spent up to now is 37.8 secs Computing kpt #: 32 total cpu time spent up to now is 38.8 secs Computing kpt #: 33 total cpu time spent up to now is 39.8 secs Computing kpt #: 34 total cpu time spent up to now is 40.8 secs Computing kpt #: 35 total cpu time spent up to now is 41.7 secs Computing kpt #: 36 total cpu time spent up to now is 42.7 secs Computing kpt #: 37 total cpu time spent up to now is 43.7 secs Computing kpt #: 38 total cpu time spent up to now is 44.8 secs Computing kpt #: 39 total cpu time spent up to now is 45.8 secs Computing kpt #: 40 total cpu time spent up to now is 46.8 secs Computing kpt #: 41 total cpu time spent up to now is 47.8 secs Computing kpt #: 42 total cpu time spent up to now is 48.7 secs Computing kpt #: 43 total cpu time spent up to now is 49.7 secs Computing kpt #: 44 total cpu time spent up to now is 50.7 secs Computing kpt #: 45 total cpu time spent up to now is 51.8 secs Computing kpt #: 46 total cpu time spent up to now is 52.8 secs Computing kpt #: 47 total cpu time spent up to now is 53.9 secs Computing kpt #: 48 total cpu time spent up to now is 54.9 secs Computing kpt #: 49 total cpu time spent up to now is 55.9 secs Computing kpt #: 50 total cpu time spent up to now is 57.5 secs Computing kpt #: 51 total cpu time spent up to now is 58.6 secs Computing kpt #: 52 total cpu time spent up to now is 60.2 secs Computing kpt #: 53 total cpu time spent up to now is 61.3 secs Computing kpt #: 54 total cpu time spent up to now is 62.9 secs Computing kpt #: 55 total cpu time spent up to now is 64.5 secs Computing kpt #: 56 total cpu time spent up to now is 65.6 secs Computing kpt #: 57 total cpu time spent up to now is 67.7 secs Computing kpt #: 58 total cpu time spent up to now is 68.9 secs Computing kpt #: 59 total cpu time spent up to now is 70.0 secs Computing kpt #: 60 total cpu time spent up to now is 71.3 secs Computing kpt #: 61 total cpu time spent up to now is 72.4 secs Computing kpt #: 62 total cpu time spent up to now is 73.7 secs Computing kpt #: 63 total cpu time spent up to now is 74.8 secs Computing kpt #: 64 total cpu time spent up to now is 76.0 secs Computing kpt #: 65 total cpu time spent up to now is 77.2 secs Computing kpt #: 66 total cpu time spent up to now is 78.3 secs Computing kpt #: 67 total cpu time spent up to now is 79.5 secs Computing kpt #: 68 total cpu time spent up to now is 80.6 secs Computing kpt #: 69 total cpu time spent up to now is 81.7 secs Computing kpt #: 70 total cpu time spent up to now is 82.9 secs Computing kpt #: 71 total cpu time spent up to now is 83.9 secs Computing kpt #: 72 total cpu time spent up to now is 85.0 secs Computing kpt #: 73 total cpu time spent up to now is 86.1 secs Computing kpt #: 74 total cpu time spent up to now is 87.1 secs Computing kpt #: 75 total cpu time spent up to now is 88.2 secs Computing kpt #: 76 total cpu time spent up to now is 89.2 secs Computing kpt #: 77 total cpu time spent up to now is 90.2 secs Computing kpt #: 78 total cpu time spent up to now is 91.2 secs Computing kpt #: 79 total cpu time spent up to now is 92.2 secs Computing kpt #: 80 total cpu time spent up to now is 93.3 secs Computing kpt #: 81 total cpu time spent up to now is 94.3 secs Computing kpt #: 82 total cpu time spent up to now is 95.3 secs Computing kpt #: 83 total cpu time spent up to now is 96.3 secs Computing kpt #: 84 total cpu time spent up to now is 97.3 secs Computing kpt #: 85 total cpu time spent up to now is 98.3 secs Computing kpt #: 86 total cpu time spent up to now is 99.3 secs Computing kpt #: 87 total cpu time spent up to now is 100.3 secs Computing kpt #: 88 total cpu time spent up to now is 101.3 secs Computing kpt #: 89 total cpu time spent up to now is 102.3 secs Computing kpt #: 90 total cpu time spent up to now is 103.3 secs Computing kpt #: 91 total cpu time spent up to now is 104.3 secs Computing kpt #: 92 total cpu time spent up to now is 105.3 secs Computing kpt #: 93 total cpu time spent up to now is 106.3 secs Computing kpt #: 94 total cpu time spent up to now is 107.2 secs Computing kpt #: 95 total cpu time spent up to now is 108.2 secs Computing kpt #: 96 total cpu time spent up to now is 109.2 secs Computing kpt #: 97 total cpu time spent up to now is 110.2 secs Computing kpt #: 98 total cpu time spent up to now is 111.2 secs Computing kpt #: 99 total cpu time spent up to now is 112.1 secs Computing kpt #: 100 total cpu time spent up to now is 113.1 secs Computing kpt #: 101 total cpu time spent up to now is 114.1 secs Computing kpt #: 102 total cpu time spent up to now is 115.1 secs Computing kpt #: 103 total cpu time spent up to now is 116.1 secs Computing kpt #: 104 total cpu time spent up to now is 117.1 secs Computing kpt #: 105 total cpu time spent up to now is 118.1 secs Computing kpt #: 106 total cpu time spent up to now is 119.0 secs Computing kpt #: 107 total cpu time spent up to now is 120.0 secs Computing kpt #: 108 total cpu time spent up to now is 121.0 secs Computing kpt #: 109 total cpu time spent up to now is 122.0 secs Computing kpt #: 110 total cpu time spent up to now is 123.0 secs Computing kpt #: 111 total cpu time spent up to now is 124.0 secs Computing kpt #: 112 total cpu time spent up to now is 125.0 secs Computing kpt #: 113 total cpu time spent up to now is 125.9 secs Computing kpt #: 114 total cpu time spent up to now is 126.9 secs Computing kpt #: 115 total cpu time spent up to now is 127.9 secs Computing kpt #: 116 total cpu time spent up to now is 128.9 secs Computing kpt #: 117 total cpu time spent up to now is 129.9 secs Computing kpt #: 118 total cpu time spent up to now is 130.9 secs Computing kpt #: 119 total cpu time spent up to now is 131.9 secs Computing kpt #: 120 total cpu time spent up to now is 132.9 secs Computing kpt #: 121 total cpu time spent up to now is 133.9 secs Computing kpt #: 122 total cpu time spent up to now is 134.9 secs Computing kpt #: 123 total cpu time spent up to now is 135.9 secs Computing kpt #: 124 total cpu time spent up to now is 136.8 secs Computing kpt #: 125 total cpu time spent up to now is 137.8 secs Computing kpt #: 126 total cpu time spent up to now is 138.8 secs Computing kpt #: 127 total cpu time spent up to now is 139.8 secs Computing kpt #: 128 total cpu time spent up to now is 140.8 secs Computing kpt #: 129 total cpu time spent up to now is 141.8 secs Computing kpt #: 130 total cpu time spent up to now is 142.8 secs Computing kpt #: 131 total cpu time spent up to now is 143.8 secs Computing kpt #: 132 total cpu time spent up to now is 144.8 secs Computing kpt #: 133 total cpu time spent up to now is 145.8 secs Computing kpt #: 134 total cpu time spent up to now is 146.9 secs Computing kpt #: 135 total cpu time spent up to now is 147.8 secs Computing kpt #: 136 total cpu time spent up to now is 148.9 secs Computing kpt #: 137 total cpu time spent up to now is 149.9 secs Computing kpt #: 138 total cpu time spent up to now is 150.9 secs Computing kpt #: 139 total cpu time spent up to now is 151.9 secs Computing kpt #: 140 total cpu time spent up to now is 152.9 secs Computing kpt #: 141 total cpu time spent up to now is 153.9 secs Computing kpt #: 142 total cpu time spent up to now is 154.8 secs Computing kpt #: 143 total cpu time spent up to now is 155.8 secs Computing kpt #: 144 total cpu time spent up to now is 156.8 secs Computing kpt #: 145 total cpu time spent up to now is 157.8 secs Computing kpt #: 146 total cpu time spent up to now is 158.9 secs Computing kpt #: 147 total cpu time spent up to now is 159.8 secs Computing kpt #: 148 total cpu time spent up to now is 160.9 secs Computing kpt #: 149 total cpu time spent up to now is 162.0 secs Computing kpt #: 150 total cpu time spent up to now is 163.0 secs Computing kpt #: 151 total cpu time spent up to now is 163.9 secs Computing kpt #: 152 total cpu time spent up to now is 164.9 secs Computing kpt #: 153 total cpu time spent up to now is 165.9 secs Computing kpt #: 154 total cpu time spent up to now is 166.9 secs Computing kpt #: 155 total cpu time spent up to now is 167.9 secs Computing kpt #: 156 total cpu time spent up to now is 168.9 secs Computing kpt #: 157 total cpu time spent up to now is 169.9 secs Computing kpt #: 158 total cpu time spent up to now is 170.8 secs Computing kpt #: 159 total cpu time spent up to now is 171.8 secs Computing kpt #: 160 total cpu time spent up to now is 172.7 secs Computing kpt #: 161 total cpu time spent up to now is 173.7 secs Computing kpt #: 162 total cpu time spent up to now is 174.7 secs Computing kpt #: 163 total cpu time spent up to now is 175.6 secs Computing kpt #: 164 total cpu time spent up to now is 176.6 secs Computing kpt #: 165 total cpu time spent up to now is 177.5 secs Computing kpt #: 166 total cpu time spent up to now is 178.5 secs Computing kpt #: 167 total cpu time spent up to now is 179.5 secs Computing kpt #: 168 total cpu time spent up to now is 180.6 secs Computing kpt #: 169 total cpu time spent up to now is 181.6 secs Computing kpt #: 170 total cpu time spent up to now is 182.7 secs Computing kpt #: 171 total cpu time spent up to now is 183.7 secs Computing kpt #: 172 total cpu time spent up to now is 184.7 secs Computing kpt #: 173 total cpu time spent up to now is 185.8 secs Computing kpt #: 174 total cpu time spent up to now is 186.8 secs Computing kpt #: 175 total cpu time spent up to now is 187.8 secs Computing kpt #: 176 total cpu time spent up to now is 188.8 secs Computing kpt #: 177 total cpu time spent up to now is 189.9 secs Computing kpt #: 178 total cpu time spent up to now is 190.9 secs Computing kpt #: 179 total cpu time spent up to now is 191.9 secs Computing kpt #: 180 total cpu time spent up to now is 193.0 secs Computing kpt #: 181 total cpu time spent up to now is 194.0 secs Computing kpt #: 182 total cpu time spent up to now is 195.1 secs Computing kpt #: 183 total cpu time spent up to now is 196.1 secs Computing kpt #: 184 total cpu time spent up to now is 197.1 secs Computing kpt #: 185 total cpu time spent up to now is 198.2 secs Computing kpt #: 186 total cpu time spent up to now is 199.2 secs Computing kpt #: 187 total cpu time spent up to now is 200.2 secs Computing kpt #: 188 total cpu time spent up to now is 201.3 secs Computing kpt #: 189 total cpu time spent up to now is 202.3 secs Computing kpt #: 190 total cpu time spent up to now is 203.3 secs Computing kpt #: 191 total cpu time spent up to now is 204.3 secs Computing kpt #: 192 total cpu time spent up to now is 205.4 secs Computing kpt #: 193 total cpu time spent up to now is 206.3 secs Computing kpt #: 194 total cpu time spent up to now is 207.3 secs Computing kpt #: 195 total cpu time spent up to now is 208.3 secs Computing kpt #: 196 total cpu time spent up to now is 209.3 secs Computing kpt #: 197 total cpu time spent up to now is 210.3 secs Computing kpt #: 198 total cpu time spent up to now is 211.3 secs Computing kpt #: 199 total cpu time spent up to now is 212.3 secs Computing kpt #: 200 total cpu time spent up to now is 213.3 secs Computing kpt #: 201 total cpu time spent up to now is 214.3 secs Computing kpt #: 202 total cpu time spent up to now is 215.2 secs Computing kpt #: 203 total cpu time spent up to now is 216.2 secs Computing kpt #: 204 total cpu time spent up to now is 217.2 secs Computing kpt #: 205 total cpu time spent up to now is 218.2 secs Computing kpt #: 206 total cpu time spent up to now is 219.2 secs Computing kpt #: 207 total cpu time spent up to now is 220.2 secs Computing kpt #: 208 total cpu time spent up to now is 221.2 secs Computing kpt #: 209 total cpu time spent up to now is 222.2 secs Computing kpt #: 210 total cpu time spent up to now is 223.2 secs Computing kpt #: 211 total cpu time spent up to now is 224.1 secs Computing kpt #: 212 total cpu time spent up to now is 225.1 secs Computing kpt #: 213 total cpu time spent up to now is 226.1 secs Computing kpt #: 214 total cpu time spent up to now is 227.1 secs Computing kpt #: 215 total cpu time spent up to now is 228.1 secs Computing kpt #: 216 total cpu time spent up to now is 229.1 secs Computing kpt #: 217 total cpu time spent up to now is 230.0 secs Computing kpt #: 218 total cpu time spent up to now is 231.0 secs Computing kpt #: 219 total cpu time spent up to now is 232.0 secs Computing kpt #: 220 total cpu time spent up to now is 233.0 secs Computing kpt #: 221 total cpu time spent up to now is 234.4 secs Computing kpt #: 222 total cpu time spent up to now is 235.5 secs Computing kpt #: 223 total cpu time spent up to now is 236.5 secs Computing kpt #: 224 total cpu time spent up to now is 237.5 secs Computing kpt #: 225 total cpu time spent up to now is 238.5 secs Computing kpt #: 226 total cpu time spent up to now is 239.5 secs Computing kpt #: 227 total cpu time spent up to now is 240.5 secs Computing kpt #: 228 total cpu time spent up to now is 241.5 secs Computing kpt #: 229 total cpu time spent up to now is 242.5 secs Computing kpt #: 230 total cpu time spent up to now is 243.6 secs Computing kpt #: 231 total cpu time spent up to now is 244.6 secs Computing kpt #: 232 total cpu time spent up to now is 245.6 secs Computing kpt #: 233 total cpu time spent up to now is 246.6 secs Computing kpt #: 234 total cpu time spent up to now is 247.6 secs Computing kpt #: 235 total cpu time spent up to now is 248.7 secs Computing kpt #: 236 total cpu time spent up to now is 249.7 secs Computing kpt #: 237 total cpu time spent up to now is 250.7 secs Computing kpt #: 238 total cpu time spent up to now is 251.7 secs Computing kpt #: 239 total cpu time spent up to now is 252.8 secs Computing kpt #: 240 total cpu time spent up to now is 253.7 secs Computing kpt #: 241 total cpu time spent up to now is 254.7 secs Computing kpt #: 242 total cpu time spent up to now is 255.7 secs Computing kpt #: 243 total cpu time spent up to now is 256.8 secs Computing kpt #: 244 total cpu time spent up to now is 257.8 secs Computing kpt #: 245 total cpu time spent up to now is 258.7 secs Computing kpt #: 246 total cpu time spent up to now is 259.6 secs Computing kpt #: 247 total cpu time spent up to now is 260.6 secs Computing kpt #: 248 total cpu time spent up to now is 261.6 secs Computing kpt #: 249 total cpu time spent up to now is 262.7 secs Computing kpt #: 250 total cpu time spent up to now is 263.7 secs Computing kpt #: 251 total cpu time spent up to now is 264.7 secs Computing kpt #: 252 total cpu time spent up to now is 265.7 secs Computing kpt #: 253 total cpu time spent up to now is 266.7 secs Computing kpt #: 254 total cpu time spent up to now is 267.7 secs Computing kpt #: 255 total cpu time spent up to now is 268.8 secs Computing kpt #: 256 total cpu time spent up to now is 269.8 secs Computing kpt #: 257 total cpu time spent up to now is 270.8 secs Computing kpt #: 258 total cpu time spent up to now is 271.8 secs Computing kpt #: 259 total cpu time spent up to now is 272.9 secs Computing kpt #: 260 total cpu time spent up to now is 273.9 secs Computing kpt #: 261 total cpu time spent up to now is 274.9 secs Computing kpt #: 262 total cpu time spent up to now is 275.9 secs Computing kpt #: 263 total cpu time spent up to now is 277.0 secs Computing kpt #: 264 total cpu time spent up to now is 278.3 secs Computing kpt #: 265 total cpu time spent up to now is 279.6 secs Computing kpt #: 266 total cpu time spent up to now is 280.7 secs Computing kpt #: 267 total cpu time spent up to now is 281.9 secs Computing kpt #: 268 total cpu time spent up to now is 283.0 secs Computing kpt #: 269 total cpu time spent up to now is 284.2 secs Computing kpt #: 270 total cpu time spent up to now is 285.3 secs Computing kpt #: 271 total cpu time spent up to now is 286.4 secs Computing kpt #: 272 total cpu time spent up to now is 287.5 secs Computing kpt #: 273 total cpu time spent up to now is 288.6 secs Computing kpt #: 274 total cpu time spent up to now is 289.7 secs Computing kpt #: 275 total cpu time spent up to now is 290.7 secs Computing kpt #: 276 total cpu time spent up to now is 291.7 secs Computing kpt #: 277 total cpu time spent up to now is 292.8 secs Computing kpt #: 278 total cpu time spent up to now is 293.8 secs Computing kpt #: 279 total cpu time spent up to now is 294.8 secs Computing kpt #: 280 total cpu time spent up to now is 295.8 secs Computing kpt #: 281 total cpu time spent up to now is 296.8 secs Computing kpt #: 282 total cpu time spent up to now is 297.8 secs Computing kpt #: 283 total cpu time spent up to now is 298.8 secs Computing kpt #: 284 total cpu time spent up to now is 299.8 secs Computing kpt #: 285 total cpu time spent up to now is 300.7 secs Computing kpt #: 286 total cpu time spent up to now is 301.6 secs Computing kpt #: 287 total cpu time spent up to now is 302.5 secs Computing kpt #: 288 total cpu time spent up to now is 303.4 secs Computing kpt #: 289 total cpu time spent up to now is 304.3 secs Computing kpt #: 290 total cpu time spent up to now is 305.1 secs Computing kpt #: 291 total cpu time spent up to now is 306.0 secs Computing kpt #: 292 total cpu time spent up to now is 306.9 secs Computing kpt #: 293 total cpu time spent up to now is 307.8 secs Computing kpt #: 294 total cpu time spent up to now is 308.6 secs Computing kpt #: 295 total cpu time spent up to now is 309.5 secs Computing kpt #: 296 total cpu time spent up to now is 310.4 secs Computing kpt #: 297 total cpu time spent up to now is 311.3 secs Computing kpt #: 298 total cpu time spent up to now is 312.2 secs Computing kpt #: 299 total cpu time spent up to now is 313.2 secs Computing kpt #: 300 total cpu time spent up to now is 314.2 secs Computing kpt #: 301 total cpu time spent up to now is 315.3 secs Computing kpt #: 302 total cpu time spent up to now is 316.4 secs Computing kpt #: 303 total cpu time spent up to now is 317.5 secs Computing kpt #: 304 total cpu time spent up to now is 318.5 secs Computing kpt #: 305 total cpu time spent up to now is 319.6 secs Computing kpt #: 306 total cpu time spent up to now is 320.6 secs Computing kpt #: 307 total cpu time spent up to now is 321.7 secs Computing kpt #: 308 total cpu time spent up to now is 322.7 secs Computing kpt #: 309 total cpu time spent up to now is 323.7 secs Computing kpt #: 310 total cpu time spent up to now is 324.8 secs Computing kpt #: 311 total cpu time spent up to now is 325.8 secs Computing kpt #: 312 total cpu time spent up to now is 326.8 secs Computing kpt #: 313 total cpu time spent up to now is 327.8 secs Computing kpt #: 314 total cpu time spent up to now is 328.9 secs Computing kpt #: 315 total cpu time spent up to now is 329.9 secs Computing kpt #: 316 total cpu time spent up to now is 330.8 secs Computing kpt #: 317 total cpu time spent up to now is 331.9 secs Computing kpt #: 318 total cpu time spent up to now is 333.0 secs Computing kpt #: 319 total cpu time spent up to now is 334.1 secs Computing kpt #: 320 total cpu time spent up to now is 335.2 secs Computing kpt #: 321 total cpu time spent up to now is 336.2 secs Computing kpt #: 322 total cpu time spent up to now is 337.3 secs Computing kpt #: 323 total cpu time spent up to now is 338.3 secs Computing kpt #: 324 total cpu time spent up to now is 339.3 secs Computing kpt #: 325 total cpu time spent up to now is 340.3 secs Computing kpt #: 326 total cpu time spent up to now is 341.3 secs Computing kpt #: 327 total cpu time spent up to now is 342.4 secs Computing kpt #: 328 total cpu time spent up to now is 343.4 secs Computing kpt #: 329 total cpu time spent up to now is 344.4 secs ethr = 2.38E-08, avg # of iterations = 26.7 total cpu time spent up to now is 344.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4445 PWs) bands (ev): -20.3491 -20.3491 -20.2295 -20.2295 -11.2351 -11.2351 -10.6646 -10.6646 -5.2327 -5.2327 -4.7816 -4.7816 -4.4405 -4.4405 -4.1780 -4.1780 -3.9209 -3.9209 -3.8470 -3.8470 -2.2191 -2.2191 -1.9918 -1.9918 -0.7222 -0.7222 -0.3727 -0.3727 -0.1033 -0.1033 1.4153 1.4153 3.1441 3.1441 4.2153 4.2153 4.3145 4.3145 5.1136 5.1136 5.2507 5.2507 7.4256 7.4256 10.2645 10.2645 11.0566 11.0566 11.0686 11.0686 k = 0.0000 0.0000 0.0244 ( 4447 PWs) bands (ev): -20.3490 -20.3490 -20.2295 -20.2295 -11.2352 -11.2352 -10.6646 -10.6646 -5.2326 -5.2326 -4.7819 -4.7819 -4.4403 -4.4403 -4.1780 -4.1780 -3.9211 -3.9211 -3.8472 -3.8472 -2.2190 -2.2190 -1.9918 -1.9918 -0.7221 -0.7221 -0.3727 -0.3727 -0.1033 -0.1033 1.4158 1.4158 3.1442 3.1442 4.2142 4.2142 4.3134 4.3134 5.1127 5.1127 5.2499 5.2499 7.4268 7.4268 10.2670 10.2670 11.0483 11.0483 11.0769 11.0769 k = 0.0000 0.0000 0.0487 ( 4451 PWs) bands (ev): -20.3488 -20.3488 -20.2296 -20.2296 -11.2355 -11.2355 -10.6649 -10.6649 -5.2322 -5.2322 -4.7827 -4.7827 -4.4396 -4.4396 -4.1777 -4.1777 -3.9216 -3.9216 -3.8478 -3.8478 -2.2186 -2.2186 -1.9916 -1.9916 -0.7219 -0.7219 -0.3729 -0.3729 -0.1033 -0.1033 1.4176 1.4176 3.1446 3.1446 4.2107 4.2107 4.3099 4.3099 5.1103 5.1103 5.2474 5.2474 7.4304 7.4304 10.2744 10.2744 11.0355 11.0355 11.0896 11.0896 k = 0.0000 0.0000 0.0731 ( 4451 PWs) bands (ev): -20.3483 -20.3483 -20.2296 -20.2296 -11.2359 -11.2359 -10.6652 -10.6652 -5.2314 -5.2314 -4.7839 -4.7839 -4.4385 -4.4385 -4.1773 -4.1773 -3.9225 -3.9225 -3.8488 -3.8488 -2.2181 -2.2181 -1.9914 -1.9914 -0.7216 -0.7216 -0.3731 -0.3731 -0.1032 -0.1032 1.4205 1.4205 3.1452 3.1452 4.2047 4.2047 4.3046 4.3046 5.1061 5.1061 5.2434 5.2434 7.4363 7.4363 10.2867 10.2867 11.0208 11.0208 11.1032 11.1032 k = 0.0000 0.0000 0.0974 ( 4458 PWs) bands (ev): -20.3477 -20.3477 -20.2297 -20.2297 -11.2366 -11.2366 -10.6657 -10.6657 -5.2304 -5.2304 -4.7857 -4.7857 -4.4371 -4.4371 -4.1767 -4.1767 -3.9236 -3.9236 -3.8501 -3.8501 -2.2173 -2.2173 -1.9911 -1.9911 -0.7211 -0.7211 -0.3735 -0.3735 -0.1031 -0.1031 1.4246 1.4246 3.1459 3.1459 4.1960 4.1960 4.2977 4.2977 5.1000 5.1000 5.2381 5.2381 7.4444 7.4444 10.3039 10.3039 11.0033 11.0033 11.1170 11.1170 k = 0.0000 0.0000 0.1218 ( 4462 PWs) bands (ev): -20.3469 -20.3469 -20.2298 -20.2298 -11.2374 -11.2374 -10.6663 -10.6663 -5.2292 -5.2292 -4.7880 -4.7880 -4.4353 -4.4353 -4.1758 -4.1758 -3.9252 -3.9252 -3.8519 -3.8519 -2.2163 -2.2163 -1.9908 -1.9908 -0.7206 -0.7206 -0.3739 -0.3739 -0.1029 -0.1029 1.4298 1.4298 3.1470 3.1470 4.1843 4.1843 4.2899 4.2899 5.0920 5.0920 5.2319 5.2319 7.4544 7.4544 10.3259 10.3259 10.9817 10.9817 11.1305 11.1305 k = 0.0000 0.0000 0.1461 ( 4464 PWs) bands (ev): -20.3460 -20.3460 -20.2299 -20.2299 -11.2383 -11.2383 -10.6671 -10.6671 -5.2276 -5.2276 -4.7908 -4.7908 -4.4333 -4.4333 -4.1747 -4.1747 -3.9270 -3.9270 -3.8540 -3.8540 -2.2151 -2.2151 -1.9904 -1.9904 -0.7198 -0.7198 -0.3745 -0.3745 -0.1027 -0.1027 1.4363 1.4363 3.1482 3.1482 4.1695 4.1695 4.2816 4.2816 5.0820 5.0820 5.2249 5.2249 7.4660 7.4660 10.3525 10.3525 10.9545 10.9545 11.1425 11.1425 k = 0.0000 0.0000 0.1705 ( 4474 PWs) bands (ev): -20.3449 -20.3449 -20.2300 -20.2300 -11.2394 -11.2394 -10.6679 -10.6679 -5.2259 -5.2259 -4.7940 -4.7940 -4.4312 -4.4312 -4.1734 -4.1734 -3.9292 -3.9292 -3.8566 -3.8566 -2.2137 -2.2137 -1.9899 -1.9899 -0.7190 -0.7190 -0.3752 -0.3752 -0.1025 -0.1025 1.4438 1.4438 3.1496 3.1496 4.1516 4.1516 4.2732 4.2732 5.0698 5.0698 5.2176 5.2176 7.4791 7.4791 10.3838 10.3838 10.9206 10.9206 11.1515 11.1515 k = 0.0000 0.0000 0.1948 ( 4462 PWs) bands (ev): -20.3436 -20.3436 -20.2302 -20.2302 -11.2407 -11.2407 -10.6689 -10.6689 -5.2239 -5.2239 -4.7977 -4.7977 -4.4291 -4.4291 -4.1716 -4.1716 -3.9316 -3.9316 -3.8597 -3.8597 -2.2122 -2.2122 -1.9893 -1.9893 -0.7181 -0.7181 -0.3759 -0.3759 -0.1022 -0.1022 1.4526 1.4526 3.1513 3.1513 4.1309 4.1309 4.2649 4.2649 5.0555 5.0555 5.2102 5.2102 7.4933 7.4933 10.4194 10.4194 10.8795 10.8795 11.1565 11.1565 k = 0.0000 0.0000 0.2192 ( 4454 PWs) bands (ev): -20.3421 -20.3421 -20.2303 -20.2303 -11.2420 -11.2420 -10.6699 -10.6699 -5.2217 -5.2217 -4.8018 -4.8018 -4.4271 -4.4271 -4.1696 -4.1696 -3.9344 -3.9344 -3.8632 -3.8632 -2.2105 -2.2105 -1.9887 -1.9887 -0.7171 -0.7171 -0.3768 -0.3768 -0.1018 -0.1018 1.4625 1.4625 3.1532 3.1532 4.1079 4.1079 4.2567 4.2567 5.0392 5.0392 5.2029 5.2029 7.5084 7.5084 10.4592 10.4592 10.8316 10.8316 11.1569 11.1569 k = 0.0000 0.0000 0.2435 ( 4454 PWs) bands (ev): -20.3405 -20.3405 -20.2305 -20.2305 -11.2434 -11.2434 -10.6709 -10.6709 -5.2193 -5.2193 -4.8064 -4.8064 -4.4253 -4.4253 -4.1672 -4.1672 -3.9374 -3.9374 -3.8672 -3.8672 -2.2087 -2.2087 -1.9880 -1.9880 -0.7160 -0.7160 -0.3777 -0.3777 -0.1014 -0.1014 1.4735 1.4735 3.1552 3.1552 4.0831 4.0831 4.2485 4.2485 5.0210 5.0210 5.1959 5.1959 7.5240 7.5240 10.5032 10.5032 10.7777 10.7777 11.1529 11.1529 k = 0.0000 0.0000 0.2679 ( 4456 PWs) bands (ev): -20.3388 -20.3388 -20.2307 -20.2307 -11.2450 -11.2450 -10.6720 -10.6720 -5.2168 -5.2168 -4.8114 -4.8114 -4.4237 -4.4237 -4.1644 -4.1644 -3.9407 -3.9407 -3.8717 -3.8717 -2.2068 -2.2068 -1.9872 -1.9872 -0.7148 -0.7148 -0.3788 -0.3788 -0.1008 -0.1008 1.4857 1.4857 3.1575 3.1575 4.0569 4.0569 4.2404 4.2404 5.0012 5.0012 5.1892 5.1892 7.5400 7.5400 10.5509 10.5509 10.7188 10.7188 11.1448 11.1448 k = 0.0000 0.0000 0.2922 ( 4472 PWs) bands (ev): -20.3369 -20.3369 -20.2310 -20.2310 -11.2466 -11.2466 -10.6731 -10.6731 -5.2142 -5.2142 -4.8168 -4.8168 -4.4225 -4.4225 -4.1613 -4.1613 -3.9442 -3.9442 -3.8768 -3.8768 -2.2049 -2.2049 -1.9865 -1.9865 -0.7136 -0.7136 -0.3799 -0.3799 -0.1002 -0.1002 1.4991 1.4991 3.1600 3.1600 4.0300 4.0300 4.2322 4.2322 4.9801 4.9801 5.1829 5.1829 7.5561 7.5561 10.6021 10.6021 10.6557 10.6557 11.1327 11.1327 k = 0.0000 0.0000 0.3166 ( 4476 PWs) bands (ev): -20.3349 -20.3349 -20.2312 -20.2312 -11.2483 -11.2483 -10.6741 -10.6741 -5.2114 -5.2114 -4.8226 -4.8226 -4.4217 -4.4217 -4.1580 -4.1580 -3.9479 -3.9479 -3.8824 -3.8824 -2.2028 -2.2028 -1.9857 -1.9857 -0.7123 -0.7123 -0.3811 -0.3811 -0.0995 -0.0995 1.5135 1.5135 3.1626 3.1626 4.0029 4.0029 4.2240 4.2240 4.9581 4.9581 5.1769 5.1769 7.5720 7.5720 10.5893 10.5893 10.6567 10.6567 11.1166 11.1166 k = 0.0000 0.0000 0.3409 ( 4480 PWs) bands (ev): -20.3328 -20.3328 -20.2315 -20.2315 -11.2499 -11.2499 -10.6752 -10.6752 -5.2086 -5.2086 -4.8288 -4.8288 -4.4213 -4.4213 -4.1545 -4.1545 -3.9518 -3.9518 -3.8885 -3.8885 -2.2007 -2.2007 -1.9848 -1.9848 -0.7109 -0.7109 -0.3824 -0.3824 -0.0987 -0.0987 1.5291 1.5291 3.1654 3.1654 3.9760 3.9760 4.2156 4.2156 4.9356 4.9356 5.1712 5.1712 7.5878 7.5878 10.5204 10.5204 10.7140 10.7140 11.0964 11.0964 k = 0.0000 0.0000 0.3653 ( 4484 PWs) bands (ev): -20.3305 -20.3305 -20.2318 -20.2318 -11.2516 -11.2516 -10.6762 -10.6762 -5.2057 -5.2057 -4.8354 -4.8354 -4.4214 -4.4214 -4.1508 -4.1508 -3.9558 -3.9558 -3.8951 -3.8951 -2.1986 -2.1986 -1.9839 -1.9839 -0.7095 -0.7095 -0.3838 -0.3838 -0.0977 -0.0977 1.5459 1.5459 3.1683 3.1683 3.9497 3.9497 4.2071 4.2071 4.9129 4.9129 5.1658 5.1658 7.6032 7.6032 10.4494 10.4494 10.7737 10.7737 11.0725 11.0725 k = 0.0000 0.0000 0.3896 ( 4484 PWs) bands (ev): -20.3281 -20.3281 -20.2321 -20.2321 -11.2533 -11.2533 -10.6771 -10.6771 -5.2028 -5.2028 -4.8424 -4.8424 -4.4219 -4.4219 -4.1472 -4.1472 -3.9601 -3.9601 -3.9022 -3.9022 -2.1965 -2.1965 -1.9830 -1.9830 -0.7081 -0.7081 -0.3853 -0.3853 -0.0966 -0.0966 1.5637 1.5637 3.1714 3.1714 3.9245 3.9245 4.1985 4.1985 4.8903 4.8903 5.1607 5.1607 7.6182 7.6182 10.3768 10.3768 10.8353 10.8353 11.0453 11.0453 k = 0.0000 0.0000 0.4140 ( 4492 PWs) bands (ev): -20.3257 -20.3257 -20.2324 -20.2324 -11.2550 -11.2550 -10.6779 -10.6779 -5.1999 -5.1999 -4.8497 -4.8497 -4.4229 -4.4229 -4.1438 -4.1438 -3.9645 -3.9645 -3.9097 -3.9097 -2.1944 -2.1944 -1.9820 -1.9820 -0.7068 -0.7068 -0.3868 -0.3868 -0.0954 -0.0954 1.5826 1.5826 3.1746 3.1746 3.9008 3.9008 4.1898 4.1898 4.8683 4.8683 5.1559 5.1559 7.6327 7.6327 10.3030 10.3030 10.8979 10.8979 11.0159 11.0159 k = 0.0000 0.0000 0.4384 ( 4488 PWs) bands (ev): -20.3231 -20.3231 -20.2328 -20.2328 -11.2566 -11.2566 -10.6786 -10.6786 -5.1971 -5.1971 -4.8574 -4.8574 -4.4243 -4.4243 -4.1407 -4.1407 -3.9692 -3.9692 -3.9174 -3.9174 -2.1923 -2.1923 -1.9811 -1.9811 -0.7054 -0.7054 -0.3883 -0.3883 -0.0940 -0.0940 1.6026 1.6026 3.1780 3.1780 3.8787 3.8787 4.1809 4.1809 4.8471 4.8471 5.1514 5.1514 7.6467 7.6467 10.2284 10.2284 10.9559 10.9559 10.9895 10.9895 k = 0.0000 0.0000 0.4627 ( 4488 PWs) bands (ev): -20.3205 -20.3205 -20.2331 -20.2331 -11.2581 -11.2581 -10.6791 -10.6791 -5.1943 -5.1943 -4.8655 -4.8655 -4.4261 -4.4261 -4.1381 -4.1381 -3.9743 -3.9743 -3.9253 -3.9253 -2.1902 -2.1902 -1.9801 -1.9801 -0.7040 -0.7040 -0.3899 -0.3899 -0.0925 -0.0925 1.6236 1.6236 3.1814 3.1814 3.8586 3.8586 4.1720 4.1720 4.8269 4.8269 5.1471 5.1471 7.6603 7.6603 10.1534 10.1534 10.9454 10.9454 11.0301 11.0301 k = 0.0000 0.0000 0.4871 ( 4502 PWs) bands (ev): -20.3178 -20.3178 -20.2335 -20.2335 -11.2596 -11.2596 -10.6796 -10.6796 -5.1916 -5.1916 -4.8739 -4.8739 -4.4281 -4.4281 -4.1360 -4.1360 -3.9801 -3.9801 -3.9331 -3.9331 -2.1882 -2.1882 -1.9790 -1.9790 -0.7027 -0.7027 -0.3916 -0.3916 -0.0908 -0.0908 1.6456 1.6456 3.1850 3.1850 3.8407 3.8407 4.1631 4.1631 4.8081 4.8081 5.1431 5.1431 7.6734 7.6734 10.0782 10.0782 10.9114 10.9114 11.0919 11.0919 k = 0.0000 0.0000 0.5114 ( 4500 PWs) bands (ev): -20.3150 -20.3150 -20.2339 -20.2339 -11.2609 -11.2609 -10.6798 -10.6798 -5.1891 -5.1891 -4.8827 -4.8827 -4.4304 -4.4304 -4.1347 -4.1347 -3.9869 -3.9869 -3.9403 -3.9403 -2.1862 -2.1862 -1.9780 -1.9780 -0.7014 -0.7014 -0.3932 -0.3932 -0.0889 -0.0889 1.6686 1.6686 3.1886 3.1886 3.8252 3.8252 4.1540 4.1540 4.7909 4.7909 5.1394 5.1394 7.6862 7.6862 10.0031 10.0031 10.8756 10.8756 11.1527 11.1527 k = 0.0000 0.0000 0.5358 ( 4502 PWs) bands (ev): -20.3121 -20.3121 -20.2343 -20.2343 -11.2621 -11.2621 -10.6799 -10.6799 -5.1868 -5.1868 -4.8918 -4.8918 -4.4329 -4.4329 -4.1341 -4.1341 -3.9948 -3.9948 -3.9469 -3.9469 -2.1843 -2.1843 -1.9769 -1.9769 -0.7002 -0.7002 -0.3948 -0.3948 -0.0869 -0.0869 1.6926 1.6926 3.1922 3.1922 3.8122 3.8122 4.1450 4.1450 4.7755 4.7755 5.1360 5.1360 7.6988 7.6988 9.9283 9.9283 10.8387 10.8387 11.2104 11.2104 k = 0.0000 0.0000 0.5601 ( 4494 PWs) bands (ev): -20.3093 -20.3093 -20.2347 -20.2347 -11.2632 -11.2632 -10.6797 -10.6797 -5.1846 -5.1846 -4.9012 -4.9012 -4.4355 -4.4355 -4.1344 -4.1344 -4.0041 -4.0041 -3.9525 -3.9525 -2.1824 -2.1824 -1.9757 -1.9757 -0.6990 -0.6990 -0.3965 -0.3965 -0.0847 -0.0847 1.7175 1.7175 3.1960 3.1960 3.8017 3.8017 4.1360 4.1360 4.7620 4.7620 5.1328 5.1328 7.7111 7.7111 9.8542 9.8542 10.8010 10.8010 11.2639 11.2639 k = 0.0000 0.0000 0.5845 ( 4490 PWs) bands (ev): -20.3063 -20.3063 -20.2352 -20.2352 -11.2642 -11.2642 -10.6794 -10.6794 -5.1826 -5.1826 -4.9109 -4.9109 -4.4382 -4.4382 -4.1355 -4.1355 -4.0148 -4.0148 -3.9573 -3.9573 -2.1805 -2.1805 -1.9745 -1.9745 -0.6979 -0.6979 -0.3981 -0.3981 -0.0823 -0.0823 1.7433 1.7433 3.1997 3.1997 3.7939 3.7939 4.1271 4.1271 4.7506 4.7506 5.1299 5.1299 7.7234 7.7234 9.7810 9.7810 10.7626 10.7626 11.3117 11.3117 k = 0.0000 0.0000 0.6088 ( 4494 PWs) bands (ev): -20.3034 -20.3034 -20.2356 -20.2356 -11.2650 -11.2650 -10.6789 -10.6789 -5.1809 -5.1809 -4.9209 -4.9209 -4.4409 -4.4409 -4.1375 -4.1375 -4.0267 -4.0267 -3.9615 -3.9615 -2.1787 -2.1787 -1.9733 -1.9733 -0.6969 -0.6969 -0.3996 -0.3996 -0.0797 -0.0797 1.7699 1.7699 3.2035 3.2035 3.7888 3.7888 4.1182 4.1182 4.7414 4.7414 5.1273 5.1273 7.7356 7.7356 9.7087 9.7087 10.7234 10.7234 11.3527 11.3527 k = 0.0000 0.0000 0.6332 ( 4498 PWs) bands (ev): -20.3004 -20.3004 -20.2361 -20.2361 -11.2657 -11.2657 -10.6781 -10.6781 -5.1795 -5.1795 -4.9311 -4.9311 -4.4436 -4.4436 -4.1403 -4.1403 -4.0396 -4.0396 -3.9652 -3.9652 -2.1770 -2.1770 -1.9721 -1.9721 -0.6959 -0.6959 -0.4011 -0.4011 -0.0770 -0.0770 1.7972 1.7972 3.2073 3.2073 3.7862 3.7862 4.1094 4.1094 4.7345 4.7345 5.1249 5.1249 7.7479 7.7479 9.6378 9.6378 10.6833 10.6833 11.3860 11.3860 k = 0.0000 0.0000 0.6575 ( 4498 PWs) bands (ev): -20.2975 -20.2975 -20.2365 -20.2365 -11.2662 -11.2662 -10.6772 -10.6772 -5.1783 -5.1783 -4.9417 -4.9417 -4.4462 -4.4462 -4.1439 -4.1439 -4.0532 -4.0532 -3.9688 -3.9688 -2.1752 -2.1752 -1.9708 -1.9708 -0.6950 -0.6950 -0.4026 -0.4026 -0.0741 -0.0741 1.8253 1.8253 3.2112 3.2112 3.7863 3.7863 4.1008 4.1008 4.7300 4.7300 5.1228 5.1228 7.7603 7.7603 9.5683 9.5683 10.6422 10.6422 11.4111 11.4111 k = 0.0000 0.0000 0.6819 ( 4490 PWs) bands (ev): -20.2945 -20.2945 -20.2370 -20.2370 -11.2665 -11.2665 -10.6761 -10.6761 -5.1775 -5.1775 -4.9524 -4.9524 -4.4487 -4.4487 -4.1482 -4.1482 -4.0673 -4.0673 -3.9725 -3.9725 -2.1735 -2.1735 -1.9694 -1.9694 -0.6942 -0.6942 -0.4039 -0.4039 -0.0711 -0.0711 1.8540 1.8540 3.2150 3.2150 3.7888 3.7888 4.0922 4.0922 4.7278 4.7278 5.1210 5.1210 7.7729 7.7729 9.5005 9.5005 10.6000 10.6000 11.4264 11.4264 k = 0.0000 0.0000 0.7062 ( 4494 PWs) bands (ev): -20.2916 -20.2916 -20.2375 -20.2375 -11.2667 -11.2667 -10.6747 -10.6747 -5.1769 -5.1769 -4.9634 -4.9634 -4.4511 -4.4511 -4.1532 -4.1532 -4.0817 -4.0817 -3.9764 -3.9764 -2.1719 -2.1719 -1.9680 -1.9680 -0.6935 -0.6935 -0.4052 -0.4052 -0.0679 -0.0679 1.8833 1.8833 3.2188 3.2188 3.7936 3.7936 4.0839 4.0839 4.7279 4.7279 5.1194 5.1194 7.7857 7.7857 9.4344 9.4344 10.5566 10.5566 11.4169 11.4169 k = 0.0000 0.0000 0.7306 ( 4490 PWs) bands (ev): -20.2887 -20.2887 -20.2380 -20.2380 -11.2667 -11.2667 -10.6732 -10.6732 -5.1766 -5.1766 -4.9745 -4.9745 -4.4533 -4.4533 -4.1589 -4.1589 -4.0961 -4.0961 -3.9807 -3.9807 -2.1702 -2.1702 -1.9665 -1.9665 -0.6929 -0.6929 -0.4064 -0.4064 -0.0646 -0.0646 1.9131 1.9131 3.2226 3.2226 3.8006 3.8006 4.0758 4.0758 4.7304 4.7304 5.1181 5.1181 7.7989 7.7989 9.3703 9.3703 10.5120 10.5120 11.3882 11.3882 k = 0.0000 0.0000 0.7549 ( 4490 PWs) bands (ev): -20.2858 -20.2858 -20.2384 -20.2384 -11.2665 -11.2665 -10.6714 -10.6714 -5.1766 -5.1766 -4.9858 -4.9858 -4.4553 -4.4553 -4.1655 -4.1655 -4.1102 -4.1102 -3.9854 -3.9854 -2.1686 -2.1686 -1.9650 -1.9650 -0.6923 -0.6923 -0.4075 -0.4075 -0.0611 -0.0611 1.9432 1.9432 3.2264 3.2264 3.8097 3.8097 4.0679 4.0679 4.7351 4.7351 5.1171 5.1171 7.8123 7.8123 9.3084 9.3084 10.4660 10.4660 11.3571 11.3571 k = 0.0000 0.0000 0.7793 ( 4490 PWs) bands (ev): -20.2830 -20.2830 -20.2389 -20.2389 -11.2662 -11.2662 -10.6695 -10.6695 -5.1770 -5.1770 -4.9973 -4.9973 -4.4571 -4.4571 -4.1732 -4.1732 -4.1235 -4.1235 -3.9907 -3.9907 -2.1670 -2.1670 -1.9634 -1.9634 -0.6918 -0.6918 -0.4085 -0.4085 -0.0576 -0.0576 1.9737 1.9737 3.2302 3.2302 3.8205 3.8205 4.0603 4.0603 4.7419 4.7419 5.1163 5.1163 7.8261 7.8261 9.2486 9.2486 10.4187 10.4187 11.3258 11.3258 k = 0.0000 0.0000 0.8036 ( 4480 PWs) bands (ev): -20.2802 -20.2802 -20.2394 -20.2394 -11.2657 -11.2657 -10.6675 -10.6675 -5.1776 -5.1776 -5.0088 -5.0088 -4.4587 -4.4587 -4.1820 -4.1820 -4.1358 -4.1358 -3.9966 -3.9966 -2.1655 -2.1655 -1.9618 -1.9618 -0.6914 -0.6914 -0.4094 -0.4094 -0.0540 -0.0540 2.0044 2.0044 3.2339 3.2339 3.8329 3.8329 4.0530 4.0530 4.7507 4.7507 5.1157 5.1157 7.8402 7.8402 9.1913 9.1913 10.3703 10.3703 11.2951 11.2951 k = 0.0000 0.0000 0.8280 ( 4470 PWs) bands (ev): -20.2775 -20.2775 -20.2399 -20.2399 -11.2650 -11.2650 -10.6653 -10.6653 -5.1784 -5.1784 -5.0204 -5.0204 -4.4601 -4.4601 -4.1923 -4.1923 -4.1466 -4.1466 -4.0030 -4.0030 -2.1639 -2.1639 -1.9601 -1.9601 -0.6910 -0.6910 -0.4101 -0.4101 -0.0503 -0.0503 2.0352 2.0352 3.2375 3.2375 3.8466 3.8466 4.0460 4.0460 4.7615 4.7615 5.1153 5.1153 7.8546 7.8546 9.1365 9.1365 10.3208 10.3208 11.2658 11.2658 k = 0.0000 0.0000 0.8524 ( 4478 PWs) bands (ev): -20.2748 -20.2748 -20.2403 -20.2403 -11.2643 -11.2643 -10.6630 -10.6630 -5.1795 -5.1795 -5.0320 -5.0320 -4.4613 -4.4613 -4.2040 -4.2040 -4.1559 -4.1559 -4.0099 -4.0099 -2.1624 -2.1624 -1.9584 -1.9584 -0.6907 -0.6907 -0.4108 -0.4108 -0.0465 -0.0465 2.0659 2.0659 3.2411 3.2411 3.8613 3.8613 4.0394 4.0394 4.7739 4.7739 5.1151 5.1151 7.8692 7.8692 9.0844 9.0844 10.2704 10.2704 11.2385 11.2385 k = 0.0000 0.0000 0.8767 ( 4472 PWs) bands (ev): -20.2722 -20.2722 -20.2408 -20.2408 -11.2634 -11.2634 -10.6606 -10.6606 -5.1808 -5.1808 -5.0436 -5.0436 -4.4623 -4.4623 -4.2167 -4.2167 -4.1637 -4.1637 -4.0174 -4.0174 -2.1610 -2.1610 -1.9566 -1.9566 -0.6905 -0.6905 -0.4113 -0.4113 -0.0427 -0.0427 2.0965 2.0965 3.2446 3.2446 3.8767 3.8767 4.0334 4.0334 4.7878 4.7878 5.1150 5.1150 7.8840 7.8840 9.0350 9.0350 10.2194 10.2194 11.2136 11.2136 k = 0.0000 0.0000 0.9011 ( 4468 PWs) bands (ev): -20.2698 -20.2698 -20.2413 -20.2413 -11.2625 -11.2625 -10.6581 -10.6581 -5.1824 -5.1824 -5.0551 -5.0551 -4.4630 -4.4630 -4.2301 -4.2301 -4.1704 -4.1704 -4.0253 -4.0253 -2.1596 -2.1596 -1.9549 -1.9549 -0.6902 -0.6902 -0.4118 -0.4118 -0.0390 -0.0390 2.1268 2.1268 3.2479 3.2479 3.8925 3.8925 4.0279 4.0279 4.8030 4.8030 5.1152 5.1152 7.8989 7.8989 8.9886 8.9886 10.1681 10.1681 11.1915 11.1915 k = 0.0000 0.0000 0.9254 ( 4464 PWs) bands (ev): -20.2674 -20.2674 -20.2417 -20.2417 -11.2614 -11.2614 -10.6556 -10.6556 -5.1840 -5.1840 -5.0664 -5.0664 -4.4636 -4.4636 -4.2438 -4.2438 -4.1762 -4.1762 -4.0335 -4.0335 -2.1582 -2.1582 -1.9531 -1.9531 -0.6901 -0.6901 -0.4121 -0.4121 -0.0352 -0.0352 2.1566 2.1566 3.2512 3.2512 3.9083 3.9083 4.0232 4.0232 4.8192 4.8192 5.1155 5.1155 7.9138 7.9138 8.9451 8.9451 10.1169 10.1169 11.1724 11.1724 k = 0.0000 0.0000 0.9498 ( 4470 PWs) bands (ev): -20.2651 -20.2651 -20.2421 -20.2421 -11.2603 -11.2603 -10.6530 -10.6530 -5.1858 -5.1858 -5.0776 -5.0776 -4.4639 -4.4639 -4.2576 -4.2576 -4.1812 -4.1812 -4.0421 -4.0421 -2.1569 -2.1569 -1.9514 -1.9514 -0.6899 -0.6899 -0.4123 -0.4123 -0.0315 -0.0315 2.1859 2.1859 3.2544 3.2544 3.9235 3.9235 4.0195 4.0195 4.8363 4.8363 5.1160 5.1160 7.9285 7.9285 8.9047 8.9047 10.0660 10.0660 11.1564 11.1564 k = 0.0000 0.0000 0.9741 ( 4470 PWs) bands (ev): -20.2629 -20.2629 -20.2425 -20.2425 -11.2591 -11.2591 -10.6505 -10.6505 -5.1877 -5.1877 -5.0885 -5.0885 -4.4640 -4.4640 -4.2711 -4.2711 -4.1856 -4.1856 -4.0509 -4.0509 -2.1557 -2.1557 -1.9496 -1.9496 -0.6898 -0.6898 -0.4125 -0.4125 -0.0279 -0.0279 2.2144 2.2144 3.2574 3.2574 3.9374 3.9374 4.0174 4.0174 4.8540 4.8540 5.1166 5.1166 7.9431 7.9431 8.8675 8.8675 10.0160 10.0160 11.1436 11.1436 k = 0.0000 0.0000 0.9985 ( 4468 PWs) bands (ev): -20.2609 -20.2609 -20.2429 -20.2429 -11.2579 -11.2579 -10.6480 -10.6480 -5.1897 -5.1897 -5.0991 -5.0991 -4.4638 -4.4638 -4.2843 -4.2843 -4.1894 -4.1894 -4.0598 -4.0598 -2.1545 -2.1545 -1.9479 -1.9479 -0.6897 -0.6897 -0.4126 -0.4126 -0.0244 -0.0244 2.2420 2.2420 3.2603 3.2603 3.9490 3.9490 4.0177 4.0177 4.8719 4.8719 5.1173 5.1173 7.9573 7.9573 8.8336 8.8336 9.9670 9.9670 11.1340 11.1340 k = 0.0000 0.0000 1.0228 ( 4472 PWs) bands (ev): -20.2590 -20.2590 -20.2433 -20.2433 -11.2567 -11.2567 -10.6455 -10.6455 -5.1916 -5.1916 -5.1093 -5.1093 -4.4634 -4.4634 -4.2971 -4.2971 -4.1927 -4.1927 -4.0687 -4.0687 -2.1534 -2.1534 -1.9463 -1.9463 -0.6897 -0.6897 -0.4126 -0.4126 -0.0210 -0.0210 2.2685 2.2685 3.2630 3.2630 3.9574 3.9574 4.0211 4.0211 4.8899 4.8899 5.1181 5.1181 7.9709 7.9709 8.8030 8.8030 9.9194 9.9194 11.1274 11.1274 k = 0.0000 0.0000 1.0472 ( 4468 PWs) bands (ev): -20.2572 -20.2572 -20.2437 -20.2437 -11.2555 -11.2555 -10.6431 -10.6431 -5.1935 -5.1935 -5.1191 -5.1191 -4.4628 -4.4628 -4.3095 -4.3095 -4.1955 -4.1955 -4.0774 -4.0774 -2.1524 -2.1524 -1.9447 -1.9447 -0.6897 -0.6897 -0.4125 -0.4125 -0.0178 -0.0178 2.2937 2.2937 3.2655 3.2655 3.9620 3.9620 4.0278 4.0278 4.9076 4.9076 5.1190 5.1190 7.9840 7.9840 8.7758 8.7758 9.8737 9.8737 11.1239 11.1239 k = 0.0000 0.0000 1.0715 ( 4472 PWs) bands (ev): -20.2555 -20.2555 -20.2440 -20.2440 -11.2543 -11.2543 -10.6408 -10.6408 -5.1954 -5.1954 -5.1284 -5.1284 -4.4619 -4.4619 -4.3212 -4.3212 -4.1977 -4.1977 -4.0860 -4.0860 -2.1515 -2.1515 -1.9431 -1.9431 -0.6897 -0.6897 -0.4124 -0.4124 -0.0148 -0.0148 2.3176 2.3176 3.2678 3.2678 3.9637 3.9637 4.0369 4.0369 4.9248 4.9248 5.1200 5.1200 7.9962 7.9962 8.7519 8.7519 9.8302 9.8302 11.1231 11.1231 k = 0.0000 0.0000 1.0959 ( 4468 PWs) bands (ev): -20.2540 -20.2540 -20.2443 -20.2443 -11.2531 -11.2531 -10.6386 -10.6386 -5.1971 -5.1971 -5.1370 -5.1370 -4.4607 -4.4607 -4.3324 -4.3324 -4.1995 -4.1995 -4.0944 -4.0944 -2.1506 -2.1506 -1.9417 -1.9417 -0.6896 -0.6896 -0.4123 -0.4123 -0.0119 -0.0119 2.3398 2.3398 3.2700 3.2700 3.9636 3.9636 4.0473 4.0473 4.9412 4.9412 5.1210 5.1210 8.0074 8.0074 8.7313 8.7313 9.7891 9.7891 11.1248 11.1248 k = 0.0000 0.0000 1.1202 ( 4462 PWs) bands (ev): -20.2526 -20.2526 -20.2446 -20.2446 -11.2521 -11.2521 -10.6366 -10.6366 -5.1987 -5.1987 -5.1451 -5.1451 -4.4593 -4.4593 -4.3429 -4.3429 -4.2008 -4.2008 -4.1023 -4.1023 -2.1499 -2.1499 -1.9404 -1.9404 -0.6897 -0.6897 -0.4121 -0.4121 -0.0093 -0.0093 2.3602 2.3602 3.2719 3.2719 3.9625 3.9625 4.0578 4.0578 4.9565 4.9565 5.1222 5.1222 8.0176 8.0176 8.7139 8.7139 9.7509 9.7509 11.1287 11.1287 k = 0.0000 0.0000 1.1446 ( 4462 PWs) bands (ev): -20.2514 -20.2514 -20.2448 -20.2448 -11.2511 -11.2511 -10.6348 -10.6348 -5.2001 -5.2001 -5.1524 -5.1524 -4.4576 -4.4576 -4.3527 -4.3527 -4.2017 -4.2017 -4.1097 -4.1097 -2.1492 -2.1492 -1.9392 -1.9392 -0.6897 -0.6897 -0.4120 -0.4120 -0.0070 -0.0070 2.3787 2.3787 3.2736 3.2736 3.9610 3.9610 4.0678 4.0678 4.9706 4.9706 5.1233 5.1233 8.0267 8.0267 8.6995 8.6995 9.7159 9.7159 11.1342 11.1342 k = 0.0000 0.0000 1.1689 ( 4454 PWs) bands (ev): -20.2504 -20.2504 -20.2450 -20.2450 -11.2502 -11.2502 -10.6332 -10.6332 -5.2014 -5.2014 -5.1589 -5.1589 -4.4558 -4.4558 -4.3617 -4.3617 -4.2023 -4.2023 -4.1164 -4.1164 -2.1486 -2.1486 -1.9382 -1.9382 -0.6897 -0.6897 -0.4118 -0.4118 -0.0049 -0.0049 2.3952 2.3952 3.2751 3.2751 3.9594 3.9594 4.0770 4.0770 4.9831 4.9831 5.1245 5.1245 8.0346 8.0346 8.6880 8.6880 9.6846 9.6846 11.1408 11.1408 k = 0.0000 0.0000 1.1933 ( 4450 PWs) bands (ev): -20.2495 -20.2495 -20.2452 -20.2452 -11.2494 -11.2494 -10.6318 -10.6318 -5.2024 -5.2024 -5.1646 -5.1646 -4.4537 -4.4537 -4.3699 -4.3699 -4.2025 -4.2025 -4.1225 -4.1225 -2.1481 -2.1481 -1.9372 -1.9372 -0.6897 -0.6897 -0.4117 -0.4117 -0.0031 -0.0031 2.4093 2.4093 3.2764 3.2764 3.9579 3.9579 4.0850 4.0850 4.9940 4.9940 5.1257 5.1257 8.0412 8.0412 8.6790 8.6790 9.6572 9.6572 11.1477 11.1477 k = 0.0000 0.0000 1.2176 ( 4442 PWs) bands (ev): -20.2487 -20.2487 -20.2454 -20.2454 -11.2487 -11.2487 -10.6306 -10.6306 -5.2032 -5.2032 -5.1694 -5.1694 -4.4515 -4.4515 -4.3771 -4.3771 -4.2024 -4.2024 -4.1277 -4.1277 -2.1477 -2.1477 -1.9365 -1.9365 -0.6897 -0.6897 -0.4115 -0.4115 -0.0016 -0.0016 2.4211 2.4211 3.2774 3.2774 3.9565 3.9565 4.0917 4.0917 5.0030 5.0030 5.1268 5.1268 8.0465 8.0465 8.6722 8.6722 9.6341 9.6341 11.1540 11.1540 k = 0.0000 0.0000 1.2420 ( 4438 PWs) bands (ev): -20.2481 -20.2481 -20.2455 -20.2455 -11.2482 -11.2482 -10.6297 -10.6297 -5.2038 -5.2038 -5.1732 -5.1732 -4.4495 -4.4495 -4.3831 -4.3831 -4.2022 -4.2022 -4.1320 -4.1320 -2.1474 -2.1474 -1.9359 -1.9359 -0.6897 -0.6897 -0.4114 -0.4114 -0.0004 -0.0004 2.4304 2.4304 3.2782 3.2782 3.9554 3.9554 4.0970 4.0970 5.0101 5.0101 5.1277 5.1277 8.0506 8.0506 8.6674 8.6674 9.6158 9.6158 11.1588 11.1588 k = 0.0000 0.0000 1.2664 ( 4440 PWs) bands (ev): -20.2477 -20.2477 -20.2456 -20.2456 -11.2478 -11.2478 -10.6290 -10.6290 -5.2042 -5.2042 -5.1761 -5.1761 -4.4477 -4.4477 -4.3877 -4.3877 -4.2020 -4.2020 -4.1351 -4.1351 -2.1472 -2.1472 -1.9354 -1.9354 -0.6898 -0.6898 -0.4113 -0.4113 0.0004 0.0004 2.4371 2.4371 3.2788 3.2788 3.9546 3.9546 4.1008 4.1008 5.0152 5.0152 5.1284 5.1284 8.0535 8.0535 8.6642 8.6642 9.6024 9.6024 11.1614 11.1614 k = 0.0000 0.0000 1.2907 ( 4438 PWs) bands (ev): -20.2475 -20.2475 -20.2456 -20.2456 -11.2476 -11.2476 -10.6286 -10.6286 -5.2044 -5.2044 -5.1778 -5.1778 -4.4464 -4.4464 -4.3907 -4.3907 -4.2018 -4.2018 -4.1371 -4.1371 -2.1471 -2.1471 -1.9352 -1.9352 -0.6898 -0.6898 -0.4113 -0.4113 0.0009 0.0009 2.4411 2.4411 3.2792 3.2792 3.9541 3.9541 4.1032 4.1032 5.0183 5.0183 5.1289 5.1289 8.0552 8.0552 8.6624 8.6624 9.5943 9.5943 11.1624 11.1624 k = 0.0000 0.0000 1.3151 ( 4440 PWs) bands (ev): -20.2474 -20.2474 -20.2456 -20.2456 -11.2475 -11.2475 -10.6285 -10.6285 -5.2044 -5.2044 -5.1784 -5.1784 -4.4460 -4.4460 -4.3917 -4.3917 -4.2018 -4.2018 -4.1377 -4.1377 -2.1470 -2.1470 -1.9351 -1.9351 -0.6898 -0.6898 -0.4112 -0.4112 0.0011 0.0011 2.4425 2.4425 3.2793 3.2793 3.9539 3.9539 4.1039 4.1039 5.0193 5.0193 5.1291 5.1291 8.0558 8.0558 8.6618 8.6618 9.5915 9.5915 11.1626 11.1626 k = 0.0000 0.0000 1.3151 ( 4440 PWs) bands (ev): -20.2474 -20.2474 -20.2456 -20.2456 -11.2475 -11.2475 -10.6285 -10.6285 -5.2044 -5.2044 -5.1784 -5.1784 -4.4460 -4.4460 -4.3917 -4.3917 -4.2018 -4.2018 -4.1377 -4.1377 -2.1470 -2.1470 -1.9351 -1.9351 -0.6898 -0.6898 -0.4112 -0.4112 0.0011 0.0011 2.4425 2.4425 3.2793 3.2793 3.9539 3.9539 4.1039 4.1039 5.0193 5.0193 5.1291 5.1291 8.0558 8.0558 8.6618 8.6618 9.5915 9.5915 11.1626 11.1626 k =-0.0084 0.0206 1.3151 ( 4444 PWs) bands (ev): -20.2474 -20.2474 -20.2457 -20.2457 -11.2476 -11.2476 -10.6286 -10.6286 -5.2040 -5.2040 -5.1782 -5.1782 -4.4459 -4.4459 -4.3912 -4.3912 -4.2019 -4.2019 -4.1373 -4.1373 -2.1470 -2.1470 -1.9351 -1.9351 -0.6897 -0.6897 -0.4112 -0.4112 0.0010 0.0010 2.4409 2.4409 3.2793 3.2793 3.9534 3.9534 4.1041 4.1041 5.0191 5.0191 5.1282 5.1282 8.0568 8.0568 8.6612 8.6612 9.5925 9.5925 11.1650 11.1651 k =-0.0169 0.0411 1.3151 ( 4442 PWs) bands (ev): -20.2473 -20.2473 -20.2459 -20.2459 -11.2479 -11.2479 -10.6288 -10.6288 -5.2025 -5.2025 -5.1779 -5.1779 -4.4457 -4.4457 -4.3898 -4.3898 -4.2021 -4.2021 -4.1360 -4.1360 -2.1469 -2.1469 -1.9352 -1.9352 -0.6897 -0.6897 -0.4112 -0.4112 0.0005 0.0005 2.4361 2.4361 3.2794 3.2794 3.9519 3.9519 4.1044 4.1044 5.0186 5.0186 5.1257 5.1257 8.0600 8.0600 8.6594 8.6594 9.5952 9.5952 11.1710 11.1710 k =-0.0253 0.0617 1.3151 ( 4440 PWs) bands (ev): -20.2473 -20.2473 -20.2463 -20.2463 -11.2484 -11.2484 -10.6292 -10.6292 -5.2002 -5.2002 -5.1774 -5.1774 -4.4454 -4.4454 -4.3875 -4.3875 -4.2026 -4.2026 -4.1339 -4.1339 -2.1468 -2.1468 -1.9354 -1.9354 -0.6896 -0.6896 -0.4111 -0.4111 -0.0002 -0.0002 2.4281 2.4281 3.2796 3.2796 3.9494 3.9494 4.1051 4.1051 5.0177 5.0177 5.1217 5.1217 8.0652 8.0652 8.6565 8.6565 9.5999 9.5999 11.1779 11.1779 k =-0.0338 0.0822 1.3151 ( 4440 PWs) bands (ev): -20.2472 -20.2472 -20.2467 -20.2467 -11.2490 -11.2490 -10.6297 -10.6297 -5.1969 -5.1969 -5.1766 -5.1766 -4.4450 -4.4450 -4.3843 -4.3843 -4.2031 -4.2031 -4.1311 -4.1311 -2.1466 -2.1466 -1.9357 -1.9357 -0.6894 -0.6894 -0.4110 -0.4110 -0.0011 -0.0011 2.4170 2.4170 3.2799 3.2799 3.9459 3.9459 4.1060 4.1060 5.0163 5.0163 5.1161 5.1161 8.0725 8.0725 8.6528 8.6528 9.6062 9.6062 11.1848 11.1848 k =-0.0422 0.1028 1.3151 ( 4440 PWs) bands (ev): -20.2474 -20.2474 -20.2470 -20.2470 -11.2498 -11.2498 -10.6304 -10.6304 -5.1928 -5.1928 -5.1757 -5.1757 -4.4444 -4.4444 -4.3803 -4.3803 -4.2037 -4.2037 -4.1275 -4.1275 -2.1464 -2.1464 -1.9361 -1.9361 -0.6893 -0.6893 -0.4109 -0.4109 -0.0023 -0.0023 2.4030 2.4030 3.2803 3.2803 3.9415 3.9415 4.1071 4.1071 5.0144 5.0144 5.1093 5.1093 8.0818 8.0818 8.6484 8.6484 9.6143 9.6143 11.1924 11.1924 k =-0.0422 0.1028 1.3151 ( 4440 PWs) bands (ev): -20.2474 -20.2474 -20.2470 -20.2470 -11.2498 -11.2498 -10.6304 -10.6304 -5.1928 -5.1928 -5.1757 -5.1757 -4.4444 -4.4444 -4.3803 -4.3803 -4.2037 -4.2037 -4.1275 -4.1275 -2.1464 -2.1464 -1.9361 -1.9361 -0.6893 -0.6893 -0.4109 -0.4109 -0.0023 -0.0023 2.4030 2.4030 3.2803 3.2803 3.9415 3.9415 4.1071 4.1071 5.0144 5.0144 5.1093 5.1093 8.0818 8.0818 8.6484 8.6484 9.6143 9.6143 11.1924 11.1925 k =-0.0488 0.1187 1.2979 ( 4444 PWs) bands (ev): -20.2479 -20.2479 -20.2470 -20.2470 -11.2506 -11.2506 -10.6311 -10.6311 -5.1890 -5.1890 -5.1745 -5.1745 -4.4440 -4.4440 -4.3761 -4.3761 -4.2041 -4.2041 -4.1240 -4.1240 -2.1462 -2.1462 -1.9364 -1.9364 -0.6891 -0.6891 -0.4108 -0.4108 -0.0036 -0.0036 2.3895 2.3895 3.2806 3.2806 3.9373 3.9373 4.1079 4.1079 5.0119 5.0119 5.1032 5.1032 8.0896 8.0896 8.6453 8.6453 9.6232 9.6232 11.1994 11.1994 k =-0.0553 0.1346 1.2807 ( 4444 PWs) bands (ev): -20.2485 -20.2485 -20.2469 -20.2469 -11.2516 -11.2516 -10.6320 -10.6320 -5.1848 -5.1848 -5.1725 -5.1725 -4.4435 -4.4435 -4.3708 -4.3708 -4.2045 -4.2045 -4.1197 -4.1197 -2.1461 -2.1461 -1.9369 -1.9369 -0.6890 -0.6890 -0.4107 -0.4107 -0.0051 -0.0051 2.3734 2.3734 3.2807 3.2807 3.9324 3.9324 4.1083 4.1083 5.0080 5.0080 5.0964 5.0964 8.0967 8.0967 8.6436 8.6436 9.6360 9.6360 11.2078 11.2078 k =-0.0619 0.1505 1.2635 ( 4446 PWs) bands (ev): -20.2492 -20.2492 -20.2470 -20.2470 -11.2528 -11.2528 -10.6331 -10.6331 -5.1803 -5.1803 -5.1697 -5.1697 -4.4430 -4.4430 -4.3644 -4.3644 -4.2047 -4.2047 -4.1146 -4.1146 -2.1459 -2.1459 -1.9376 -1.9376 -0.6888 -0.6888 -0.4107 -0.4107 -0.0069 -0.0069 2.3548 2.3548 3.2808 3.2808 3.9265 3.9265 4.1084 4.1084 5.0024 5.0024 5.0890 5.0890 8.1022 8.1022 8.6442 8.6442 9.6529 9.6529 11.2177 11.2177 k =-0.0684 0.1664 1.2463 ( 4453 PWs) bands (ev): -20.2500 -20.2500 -20.2471 -20.2471 -11.2541 -11.2541 -10.6344 -10.6344 -5.1758 -5.1758 -5.1659 -5.1659 -4.4423 -4.4423 -4.3572 -4.3572 -4.2046 -4.2046 -4.1088 -4.1088 -2.1458 -2.1458 -1.9384 -1.9384 -0.6886 -0.6886 -0.4106 -0.4106 -0.0090 -0.0090 2.3340 2.3340 3.2807 3.2807 3.9194 3.9194 4.1083 4.1083 4.9953 4.9953 5.0811 5.0811 8.1054 8.1054 8.6478 8.6478 9.6741 9.6741 11.2289 11.2289 k =-0.0749 0.1823 1.2291 ( 4455 PWs) bands (ev): -20.2507 -20.2507 -20.2473 -20.2473 -11.2555 -11.2555 -10.6359 -10.6359 -5.1713 -5.1713 -5.1611 -5.1611 -4.4412 -4.4412 -4.3491 -4.3491 -4.2042 -4.2042 -4.1024 -4.1024 -2.1458 -2.1458 -1.9392 -1.9392 -0.6884 -0.6884 -0.4106 -0.4106 -0.0114 -0.0114 2.3113 2.3113 3.2805 3.2805 3.9111 3.9111 4.1081 4.1081 4.9865 4.9865 5.0728 5.0728 8.1055 8.1055 8.6550 8.6550 9.6997 9.6997 11.2414 11.2414 k =-0.0815 0.1982 1.2119 ( 4461 PWs) bands (ev): -20.2516 -20.2516 -20.2475 -20.2475 -11.2571 -11.2571 -10.6375 -10.6375 -5.1669 -5.1669 -5.1554 -5.1554 -4.4396 -4.4396 -4.3405 -4.3405 -4.2034 -4.2034 -4.0955 -4.0955 -2.1458 -2.1458 -1.9403 -1.9403 -0.6881 -0.6881 -0.4107 -0.4107 -0.0140 -0.0140 2.2871 2.2871 3.2802 3.2802 3.9014 3.9014 4.1076 4.1076 4.9761 4.9761 5.0643 5.0643 8.1019 8.1019 8.6662 8.6662 9.7298 9.7298 11.2551 11.2551 k =-0.0880 0.2141 1.1947 ( 4455 PWs) bands (ev): -20.2524 -20.2524 -20.2478 -20.2478 -11.2588 -11.2588 -10.6393 -10.6393 -5.1624 -5.1624 -5.1490 -5.1490 -4.4376 -4.4376 -4.3313 -4.3313 -4.2021 -4.2021 -4.0882 -4.0882 -2.1458 -2.1458 -1.9414 -1.9414 -0.6879 -0.6879 -0.4107 -0.4107 -0.0168 -0.0168 2.2615 2.2615 3.2797 3.2797 3.8904 3.8904 4.1071 4.1071 4.9641 4.9641 5.0555 5.0555 8.0943 8.0943 8.6814 8.6814 9.7648 9.7648 11.2698 11.2698 k =-0.0946 0.2300 1.1775 ( 4455 PWs) bands (ev): -20.2533 -20.2533 -20.2481 -20.2481 -11.2607 -11.2607 -10.6413 -10.6413 -5.1577 -5.1577 -5.1421 -5.1421 -4.4350 -4.4350 -4.3217 -4.3217 -4.2003 -4.2003 -4.0806 -4.0806 -2.1459 -2.1459 -1.9426 -1.9426 -0.6877 -0.6877 -0.4108 -0.4108 -0.0199 -0.0199 2.2349 2.2349 3.2791 3.2791 3.8780 3.8780 4.1063 4.1063 4.9506 4.9506 5.0466 5.0466 8.0827 8.0827 8.7004 8.7004 9.8048 9.8048 11.2854 11.2854 k =-0.1011 0.2459 1.1603 ( 4453 PWs) bands (ev): -20.2543 -20.2543 -20.2485 -20.2485 -11.2626 -11.2626 -10.6434 -10.6434 -5.1529 -5.1529 -5.1349 -5.1349 -4.4319 -4.4319 -4.3118 -4.3118 -4.1979 -4.1979 -4.0726 -4.0726 -2.1460 -2.1460 -1.9440 -1.9440 -0.6875 -0.6875 -0.4110 -0.4110 -0.0231 -0.0231 2.2076 2.2076 3.2783 3.2783 3.8644 3.8644 4.1052 4.1052 4.9358 4.9358 5.0374 5.0374 8.0674 8.0674 8.7227 8.7227 9.8500 9.8500 11.3015 11.3015 k =-0.1076 0.2618 1.1431 ( 4453 PWs) bands (ev): -20.2553 -20.2553 -20.2489 -20.2489 -11.2647 -11.2647 -10.6455 -10.6455 -5.1480 -5.1480 -5.1274 -5.1274 -4.4281 -4.4281 -4.3018 -4.3018 -4.1949 -4.1949 -4.0645 -4.0645 -2.1462 -2.1462 -1.9454 -1.9454 -0.6873 -0.6873 -0.4112 -0.4112 -0.0264 -0.0264 2.1798 2.1798 3.2774 3.2774 3.8495 3.8495 4.1039 4.1039 4.9197 4.9197 5.0281 5.0281 8.0490 8.0490 8.7474 8.7474 9.9005 9.9005 11.3181 11.3181 k =-0.1142 0.2778 1.1259 ( 4463 PWs) bands (ev): -20.2563 -20.2563 -20.2494 -20.2494 -11.2668 -11.2668 -10.6478 -10.6478 -5.1428 -5.1428 -5.1197 -5.1197 -4.4238 -4.4238 -4.2917 -4.2917 -4.1911 -4.1911 -4.0561 -4.0561 -2.1465 -2.1465 -1.9470 -1.9470 -0.6871 -0.6871 -0.4115 -0.4115 -0.0299 -0.0299 2.1517 2.1517 3.2763 3.2763 3.8336 3.8336 4.1021 4.1021 4.9025 4.9025 5.0187 5.0187 8.0279 8.0279 8.7738 8.7738 9.9564 9.9564 11.3348 11.3348 k =-0.1207 0.2937 1.1087 ( 4463 PWs) bands (ev): -20.2573 -20.2573 -20.2498 -20.2498 -11.2690 -11.2690 -10.6502 -10.6502 -5.1376 -5.1376 -5.1120 -5.1120 -4.4188 -4.4188 -4.2817 -4.2817 -4.1865 -4.1865 -4.0477 -4.0477 -2.1468 -2.1468 -1.9486 -1.9486 -0.6869 -0.6869 -0.4119 -0.4119 -0.0335 -0.0335 2.1237 2.1237 3.2751 3.2751 3.8167 3.8167 4.1000 4.1000 4.8843 4.8843 5.0091 5.0091 8.0047 8.0047 8.8011 8.8011 10.0178 10.0178 11.3513 11.3513 k =-0.1273 0.3096 1.0915 ( 4465 PWs) bands (ev): -20.2583 -20.2583 -20.2504 -20.2504 -11.2713 -11.2713 -10.6527 -10.6527 -5.1323 -5.1323 -5.1044 -5.1044 -4.4132 -4.4132 -4.2720 -4.2720 -4.1811 -4.1811 -4.0392 -4.0392 -2.1472 -2.1472 -1.9503 -1.9503 -0.6867 -0.6867 -0.4124 -0.4124 -0.0372 -0.0372 2.0958 2.0958 3.2737 3.2737 3.7990 3.7990 4.0974 4.0974 4.8654 4.8654 4.9993 4.9993 7.9799 7.9799 8.8287 8.8287 10.0845 10.0845 11.3674 11.3674 k =-0.1338 0.3255 1.0743 ( 4466 PWs) bands (ev): -20.2593 -20.2593 -20.2509 -20.2509 -11.2735 -11.2735 -10.6552 -10.6552 -5.1270 -5.1270 -5.0968 -5.0968 -4.4070 -4.4070 -4.2628 -4.2628 -4.1746 -4.1746 -4.0307 -4.0307 -2.1476 -2.1476 -1.9521 -1.9521 -0.6866 -0.6866 -0.4129 -0.4129 -0.0409 -0.0409 2.0684 2.0684 3.2722 3.2722 3.7807 3.7807 4.0943 4.0943 4.8458 4.8458 4.9895 4.9895 7.9540 7.9540 8.8559 8.8559 10.1564 10.1564 11.3826 11.3826 k =-0.1403 0.3414 1.0571 ( 4466 PWs) bands (ev): -20.2604 -20.2604 -20.2515 -20.2515 -11.2758 -11.2758 -10.6577 -10.6577 -5.1217 -5.1217 -5.0893 -5.0893 -4.4002 -4.4002 -4.2541 -4.2541 -4.1672 -4.1672 -4.0223 -4.0223 -2.1482 -2.1482 -1.9539 -1.9539 -0.6865 -0.6865 -0.4135 -0.4135 -0.0445 -0.0445 2.0414 2.0414 3.2706 3.2706 3.7619 3.7619 4.0908 4.0908 4.8258 4.8258 4.9796 4.9796 7.9273 7.9273 8.8823 8.8823 10.2330 10.2330 11.3967 11.3967 k =-0.1469 0.3573 1.0399 ( 4460 PWs) bands (ev): -20.2614 -20.2614 -20.2520 -20.2520 -11.2782 -11.2782 -10.6602 -10.6602 -5.1164 -5.1164 -5.0820 -5.0820 -4.3929 -4.3929 -4.2461 -4.2461 -4.1587 -4.1587 -4.0140 -4.0140 -2.1487 -2.1487 -1.9557 -1.9557 -0.6864 -0.6864 -0.4142 -0.4142 -0.0482 -0.0482 2.0152 2.0152 3.2688 3.2688 3.7428 3.7428 4.0869 4.0869 4.8054 4.8054 4.9697 4.9697 7.9004 7.9004 8.9077 8.9077 10.3140 10.3140 11.4095 11.4095 k =-0.1534 0.3732 1.0227 ( 4458 PWs) bands (ev): -20.2624 -20.2624 -20.2526 -20.2526 -11.2805 -11.2805 -10.6628 -10.6628 -5.1113 -5.1113 -5.0750 -5.0750 -4.3851 -4.3851 -4.2389 -4.2389 -4.1493 -4.1493 -4.0058 -4.0058 -2.1494 -2.1494 -1.9576 -1.9576 -0.6863 -0.6863 -0.4149 -0.4149 -0.0518 -0.0518 1.9898 1.9898 3.2670 3.2670 3.7236 3.7236 4.0826 4.0826 4.7849 4.7849 4.9599 4.9599 7.8735 7.8735 8.9316 8.9316 10.3987 10.3987 11.4205 11.4205 k =-0.1600 0.3891 1.0055 ( 4460 PWs) bands (ev): -20.2634 -20.2634 -20.2532 -20.2532 -11.2827 -11.2827 -10.6653 -10.6653 -5.1063 -5.1063 -5.0683 -5.0683 -4.3768 -4.3768 -4.2324 -4.2324 -4.1390 -4.1390 -3.9980 -3.9980 -2.1501 -2.1501 -1.9595 -1.9595 -0.6862 -0.6862 -0.4158 -0.4158 -0.0553 -0.0553 1.9654 1.9654 3.2650 3.2650 3.7043 3.7043 4.0779 4.0779 4.7644 4.7644 4.9501 4.9501 7.8469 7.8469 8.9541 8.9541 10.4863 10.4863 11.4296 11.4296 k =-0.1665 0.4050 0.9883 ( 4466 PWs) bands (ev): -20.2644 -20.2644 -20.2538 -20.2538 -11.2850 -11.2850 -10.6677 -10.6677 -5.1015 -5.1015 -5.0619 -5.0619 -4.3681 -4.3681 -4.2267 -4.2267 -4.1279 -4.1279 -3.9904 -3.9904 -2.1508 -2.1508 -1.9614 -1.9614 -0.6862 -0.6862 -0.4167 -0.4167 -0.0588 -0.0588 1.9420 1.9420 3.2629 3.2629 3.6853 3.6853 4.0729 4.0729 4.7440 4.7440 4.9405 4.9405 7.8208 7.8208 8.9750 8.9750 10.5760 10.5760 11.4366 11.4366 k =-0.1730 0.4209 0.9711 ( 4473 PWs) bands (ev): -20.2654 -20.2654 -20.2543 -20.2543 -11.2872 -11.2872 -10.6702 -10.6702 -5.0969 -5.0969 -5.0558 -5.0558 -4.3591 -4.3591 -4.2216 -4.2216 -4.1164 -4.1164 -3.9832 -3.9832 -2.1516 -2.1516 -1.9632 -1.9632 -0.6862 -0.6862 -0.4176 -0.4176 -0.0621 -0.0621 1.9198 1.9198 3.2607 3.2607 3.6665 3.6665 4.0677 4.0677 4.7239 4.7239 4.9310 4.9310 7.7954 7.7954 8.9943 8.9943 10.6667 10.6667 11.4415 11.4415 k =-0.1796 0.4368 0.9539 ( 4475 PWs) bands (ev): -20.2663 -20.2663 -20.2549 -20.2549 -11.2893 -11.2893 -10.6725 -10.6725 -5.0925 -5.0925 -5.0501 -5.0501 -4.3498 -4.3498 -4.2172 -4.2172 -4.1045 -4.1045 -3.9764 -3.9764 -2.1524 -2.1524 -1.9651 -1.9651 -0.6862 -0.6862 -0.4186 -0.4186 -0.0652 -0.0652 1.8987 1.8987 3.2585 3.2585 3.6483 3.6483 4.0624 4.0624 4.7043 4.7043 4.9218 4.9218 7.7709 7.7709 9.0121 9.0121 10.7573 10.7573 11.4444 11.4444 k =-0.1861 0.4527 0.9367 ( 4473 PWs) bands (ev): -20.2672 -20.2672 -20.2555 -20.2555 -11.2914 -11.2914 -10.6748 -10.6748 -5.0884 -5.0884 -5.0448 -5.0448 -4.3403 -4.3403 -4.2135 -4.2135 -4.0924 -4.0924 -3.9700 -3.9700 -2.1533 -2.1533 -1.9669 -1.9669 -0.6863 -0.6863 -0.4197 -0.4197 -0.0682 -0.0682 1.8790 1.8790 3.2562 3.2562 3.6307 3.6307 4.0570 4.0570 4.6853 4.6853 4.9130 4.9130 7.7476 7.7476 9.0283 9.0283 10.8465 10.8465 11.4452 11.4452 k =-0.1927 0.4686 0.9195 ( 4475 PWs) bands (ev): -20.2680 -20.2680 -20.2560 -20.2560 -11.2933 -11.2933 -10.6769 -10.6769 -5.0846 -5.0846 -5.0398 -5.0398 -4.3306 -4.3306 -4.2103 -4.2103 -4.0803 -4.0803 -3.9642 -3.9642 -2.1541 -2.1541 -1.9686 -1.9686 -0.6864 -0.6864 -0.4207 -0.4207 -0.0710 -0.0710 1.8605 1.8605 3.2538 3.2538 3.6139 3.6139 4.0516 4.0516 4.6671 4.6671 4.9045 4.9045 7.7255 7.7255 9.0430 9.0430 10.9327 10.9327 11.4442 11.4442 k =-0.1992 0.4846 0.9023 ( 4479 PWs) bands (ev): -20.2688 -20.2688 -20.2565 -20.2565 -11.2952 -11.2952 -10.6790 -10.6790 -5.0810 -5.0810 -5.0353 -5.0353 -4.3209 -4.3209 -4.2078 -4.2078 -4.0683 -4.0683 -3.9589 -3.9589 -2.1550 -2.1550 -1.9703 -1.9703 -0.6864 -0.6864 -0.4218 -0.4218 -0.0736 -0.0736 1.8435 1.8435 3.2515 3.2515 3.5980 3.5980 4.0462 4.0462 4.6497 4.6497 4.8964 4.8964 7.7047 7.7047 9.0563 9.0563 11.0145 11.0145 11.4417 11.4417 k =-0.2057 0.5005 0.8851 ( 4484 PWs) bands (ev): -20.2696 -20.2696 -20.2570 -20.2570 -11.2969 -11.2969 -10.6809 -10.6809 -5.0778 -5.0778 -5.0312 -5.0312 -4.3113 -4.3113 -4.2058 -4.2058 -4.0566 -4.0566 -3.9542 -3.9542 -2.1559 -2.1559 -1.9719 -1.9719 -0.6865 -0.6865 -0.4229 -0.4229 -0.0760 -0.0760 1.8278 1.8278 3.2491 3.2491 3.5831 3.5831 4.0411 4.0411 4.6333 4.6333 4.8889 4.8889 7.6854 7.6854 9.0683 9.0683 11.0901 11.0901 11.4380 11.4380 k =-0.2123 0.5164 0.8679 ( 4482 PWs) bands (ev): -20.2702 -20.2702 -20.2574 -20.2574 -11.2985 -11.2985 -10.6827 -10.6827 -5.0748 -5.0748 -5.0275 -5.0275 -4.3017 -4.3017 -4.2044 -4.2044 -4.0452 -4.0452 -3.9501 -3.9501 -2.1567 -2.1567 -1.9734 -1.9734 -0.6866 -0.6866 -0.4239 -0.4239 -0.0781 -0.0781 1.8135 1.8135 3.2468 3.2468 3.5694 3.5694 4.0361 4.0361 4.6181 4.6181 4.8819 4.8819 7.6677 7.6677 9.0789 9.0789 11.1582 11.1582 11.4334 11.4334 k =-0.2188 0.5323 0.8507 ( 4490 PWs) bands (ev): -20.2709 -20.2709 -20.2578 -20.2578 -11.3000 -11.3000 -10.6843 -10.6843 -5.0722 -5.0722 -5.0242 -5.0242 -4.2925 -4.2925 -4.2037 -4.2037 -4.0344 -4.0344 -3.9467 -3.9467 -2.1575 -2.1575 -1.9747 -1.9747 -0.6867 -0.6867 -0.4249 -0.4249 -0.0801 -0.0801 1.8008 1.8008 3.2445 3.2445 3.5569 3.5569 4.0315 4.0315 4.6042 4.6042 4.8755 4.8755 7.6516 7.6516 9.0882 9.0882 11.2178 11.2178 11.4282 11.4282 k =-0.2253 0.5482 0.8335 ( 4484 PWs) bands (ev): -20.2714 -20.2714 -20.2582 -20.2582 -11.3013 -11.3013 -10.6857 -10.6857 -5.0698 -5.0698 -5.0214 -5.0214 -4.2835 -4.2835 -4.2035 -4.2035 -4.0243 -4.0243 -3.9440 -3.9440 -2.1582 -2.1582 -1.9760 -1.9760 -0.6868 -0.6868 -0.4258 -0.4258 -0.0818 -0.0818 1.7894 1.7894 3.2424 3.2424 3.5457 3.5457 4.0273 4.0273 4.5916 4.5916 4.8697 4.8697 7.6373 7.6373 9.0963 9.0963 11.2682 11.2682 11.4229 11.4229 k =-0.2319 0.5641 0.8163 ( 4492 PWs) bands (ev): -20.2719 -20.2719 -20.2585 -20.2585 -11.3025 -11.3025 -10.6870 -10.6870 -5.0678 -5.0678 -5.0189 -5.0189 -4.2749 -4.2749 -4.2039 -4.2039 -4.0149 -4.0149 -3.9419 -3.9419 -2.1589 -2.1589 -1.9771 -1.9771 -0.6869 -0.6869 -0.4266 -0.4266 -0.0833 -0.0833 1.7796 1.7796 3.2404 3.2404 3.5359 3.5359 4.0235 4.0235 4.5805 4.5805 4.8646 4.8646 7.6247 7.6247 9.1032 9.1032 11.3095 11.3095 11.4177 11.4177 k =-0.2384 0.5800 0.7991 ( 4494 PWs) bands (ev): -20.2723 -20.2723 -20.2588 -20.2588 -11.3035 -11.3035 -10.6881 -10.6881 -5.0661 -5.0661 -5.0168 -5.0168 -4.2669 -4.2669 -4.2049 -4.2049 -4.0065 -4.0065 -3.9405 -3.9405 -2.1595 -2.1595 -1.9780 -1.9780 -0.6870 -0.6870 -0.4274 -0.4274 -0.0846 -0.0846 1.7713 1.7713 3.2386 3.2386 3.5275 3.5275 4.0201 4.0201 4.5710 4.5710 4.8602 4.8602 7.6140 7.6140 9.1091 9.1091 11.3422 11.3422 11.4128 11.4128 k =-0.2450 0.5959 0.7819 ( 4492 PWs) bands (ev): -20.2727 -20.2727 -20.2590 -20.2590 -11.3043 -11.3043 -10.6890 -10.6890 -5.0647 -5.0647 -5.0151 -5.0151 -4.2596 -4.2596 -4.2063 -4.2063 -3.9992 -3.9992 -3.9396 -3.9396 -2.1600 -2.1600 -1.9788 -1.9788 -0.6871 -0.6871 -0.4280 -0.4280 -0.0856 -0.0856 1.7645 1.7645 3.2371 3.2371 3.5206 3.5206 4.0174 4.0174 4.5630 4.5630 4.8566 4.8566 7.6052 7.6052 9.1138 9.1138 11.3669 11.3669 11.4087 11.4087 k =-0.2515 0.6118 0.7647 ( 4488 PWs) bands (ev): -20.2730 -20.2730 -20.2592 -20.2592 -11.3049 -11.3049 -10.6897 -10.6897 -5.0636 -5.0636 -5.0138 -5.0138 -4.2532 -4.2532 -4.2081 -4.2081 -3.9931 -3.9931 -3.9392 -3.9392 -2.1604 -2.1604 -1.9795 -1.9795 -0.6871 -0.6871 -0.4285 -0.4285 -0.0864 -0.0864 1.7591 1.7591 3.2358 3.2358 3.5153 3.5153 4.0151 4.0151 4.5568 4.5568 4.8537 4.8537 7.5983 7.5983 9.1174 9.1174 11.3844 11.3844 11.4059 11.4059 k =-0.2580 0.6277 0.7475 ( 4484 PWs) bands (ev): -20.2732 -20.2732 -20.2593 -20.2593 -11.3054 -11.3054 -10.6902 -10.6902 -5.0628 -5.0628 -5.0129 -5.0129 -4.2480 -4.2480 -4.2100 -4.2100 -3.9885 -3.9885 -3.9391 -3.9391 -2.1607 -2.1607 -1.9799 -1.9799 -0.6872 -0.6872 -0.4289 -0.4289 -0.0870 -0.0870 1.7554 1.7554 3.2349 3.2349 3.5114 3.5114 4.0136 4.0136 4.5523 4.5523 4.8517 4.8517 7.5933 7.5933 9.1200 9.1200 11.3942 11.3942 11.4057 11.4057 k =-0.2646 0.6436 0.7303 ( 4480 PWs) bands (ev): -20.2733 -20.2733 -20.2594 -20.2594 -11.3057 -11.3057 -10.6905 -10.6905 -5.0624 -5.0624 -5.0123 -5.0123 -4.2444 -4.2444 -4.2115 -4.2115 -3.9856 -3.9856 -3.9392 -3.9392 -2.1608 -2.1608 -1.9802 -1.9802 -0.6872 -0.6872 -0.4291 -0.4291 -0.0873 -0.0873 1.7531 1.7531 3.2344 3.2344 3.5091 3.5091 4.0126 4.0126 4.5497 4.5497 4.8505 4.8505 7.5903 7.5903 9.1216 9.1216 11.3966 11.3966 11.4088 11.4088 k =-0.2711 0.6595 0.7131 ( 4478 PWs) bands (ev): -20.2733 -20.2733 -20.2594 -20.2594 -11.3058 -11.3058 -10.6906 -10.6906 -5.0622 -5.0622 -5.0121 -5.0121 -4.2432 -4.2432 -4.2121 -4.2121 -3.9846 -3.9846 -3.9392 -3.9392 -2.1609 -2.1609 -1.9803 -1.9803 -0.6872 -0.6872 -0.4292 -0.4292 -0.0874 -0.0874 1.7523 1.7523 3.2342 3.2342 3.5083 3.5083 4.0123 4.0123 4.5487 4.5487 4.8500 4.8500 7.5893 7.5893 9.1221 9.1221 11.3968 11.3968 11.4104 11.4104 k =-0.2711 0.6595 0.7131 ( 4478 PWs) bands (ev): -20.2733 -20.2733 -20.2594 -20.2594 -11.3058 -11.3058 -10.6906 -10.6906 -5.0622 -5.0622 -5.0121 -5.0121 -4.2432 -4.2432 -4.2121 -4.2121 -3.9846 -3.9846 -3.9392 -3.9392 -2.1609 -2.1609 -1.9803 -1.9803 -0.6872 -0.6872 -0.4292 -0.4292 -0.0874 -0.0874 1.7523 1.7523 3.2342 3.2342 3.5083 3.5083 4.0123 4.0123 4.5487 4.5487 4.8500 4.8500 7.5893 7.5893 9.1221 9.1221 11.3968 11.3968 11.4104 11.4104 k =-0.2647 0.6438 0.6961 ( 4483 PWs) bands (ev): -20.2707 -20.2707 -20.2616 -20.2616 -11.3052 -11.3052 -10.6923 -10.6923 -5.0609 -5.0609 -5.0143 -5.0143 -4.2419 -4.2419 -4.2118 -4.2118 -3.9813 -3.9813 -3.9439 -3.9439 -2.1615 -2.1615 -1.9800 -1.9800 -0.6868 -0.6868 -0.4292 -0.4292 -0.0871 -0.0871 1.7705 1.7705 3.2292 3.2292 3.4941 3.4941 4.0065 4.0065 4.5468 4.5468 4.8493 4.8493 7.5607 7.5607 9.1237 9.1237 11.3986 11.3986 11.4184 11.4184 k =-0.2582 0.6281 0.6791 ( 4483 PWs) bands (ev): -20.2682 -20.2682 -20.2638 -20.2638 -11.3045 -11.3045 -10.6937 -10.6937 -5.0619 -5.0619 -5.0140 -5.0140 -4.2428 -4.2428 -4.2096 -4.2096 -3.9779 -3.9779 -3.9486 -3.9486 -2.1622 -2.1622 -1.9797 -1.9797 -0.6865 -0.6865 -0.4289 -0.4289 -0.0869 -0.0869 1.7864 1.7864 3.2245 3.2245 3.4821 3.4821 4.0018 4.0018 4.5465 4.5465 4.8496 4.8496 7.5369 7.5369 9.1263 9.1263 11.3946 11.3946 11.4264 11.4264 k =-0.2518 0.6124 0.6622 ( 4475 PWs) bands (ev): -20.2662 -20.2662 -20.2657 -20.2657 -11.3036 -11.3036 -10.6950 -10.6950 -5.0650 -5.0650 -5.0114 -5.0114 -4.2456 -4.2456 -4.2058 -4.2058 -3.9747 -3.9747 -3.9530 -3.9530 -2.1629 -2.1629 -1.9795 -1.9795 -0.6863 -0.6863 -0.4285 -0.4285 -0.0867 -0.0867 1.7996 1.7996 3.2202 3.2202 3.4726 3.4726 3.9981 3.9981 4.5478 4.5478 4.8509 4.8509 7.5179 7.5179 9.1298 9.1298 11.3864 11.3864 11.4342 11.4342 k =-0.2453 0.5967 0.6452 ( 4475 PWs) bands (ev): -20.2686 -20.2686 -20.2634 -20.2634 -11.3025 -11.3025 -10.6960 -10.6960 -5.0696 -5.0696 -5.0070 -5.0070 -4.2497 -4.2497 -4.2010 -4.2010 -3.9723 -3.9723 -3.9565 -3.9565 -2.1636 -2.1636 -1.9792 -1.9792 -0.6862 -0.6862 -0.4279 -0.4279 -0.0866 -0.0866 1.8102 1.8102 3.2164 3.2164 3.4656 3.4656 3.9954 3.9954 4.5507 4.5507 4.8533 4.8533 7.5038 7.5038 9.1343 9.1343 11.3752 11.3752 11.4418 11.4418 k =-0.2388 0.5810 0.6282 ( 4483 PWs) bands (ev): -20.2711 -20.2711 -20.2611 -20.2611 -11.3014 -11.3014 -10.6969 -10.6969 -5.0752 -5.0752 -5.0014 -5.0014 -4.2545 -4.2545 -4.1956 -4.1956 -3.9719 -3.9719 -3.9579 -3.9579 -2.1644 -2.1644 -1.9790 -1.9790 -0.6862 -0.6862 -0.4271 -0.4271 -0.0866 -0.0866 1.8179 1.8179 3.2132 3.2132 3.4610 3.4610 3.9938 3.9938 4.5552 4.5552 4.8566 4.8566 7.4943 7.4943 9.1400 9.1400 11.3619 11.3619 11.4491 11.4491 k =-0.2324 0.5653 0.6112 ( 4477 PWs) bands (ev): -20.2736 -20.2736 -20.2589 -20.2589 -11.3000 -11.3000 -10.6976 -10.6976 -5.0813 -5.0813 -4.9950 -4.9950 -4.2600 -4.2600 -4.1900 -4.1900 -3.9741 -3.9741 -3.9564 -3.9564 -2.1651 -2.1651 -1.9788 -1.9788 -0.6863 -0.6863 -0.4260 -0.4260 -0.0866 -0.0866 1.8227 1.8227 3.2106 3.2106 3.4591 3.4591 3.9932 3.9932 4.5613 4.5613 4.8609 4.8609 7.4893 7.4893 9.1470 9.1470 11.3471 11.3471 11.4560 11.4560 k =-0.2259 0.5496 0.5942 ( 4477 PWs) bands (ev): -20.2763 -20.2763 -20.2567 -20.2567 -11.2986 -11.2986 -10.6981 -10.6981 -5.0878 -5.0878 -4.9880 -4.9880 -4.2658 -4.2658 -4.1843 -4.1843 -3.9777 -3.9777 -3.9534 -3.9534 -2.1660 -2.1660 -1.9787 -1.9787 -0.6866 -0.6866 -0.4248 -0.4248 -0.0867 -0.0867 1.8247 1.8247 3.2085 3.2085 3.4597 3.4597 3.9937 3.9937 4.5690 4.5690 4.8661 4.8661 7.4884 7.4884 9.1556 9.1556 11.3312 11.3312 11.4625 11.4625 k =-0.2195 0.5339 0.5773 ( 4473 PWs) bands (ev): -20.2789 -20.2789 -20.2547 -20.2547 -11.2970 -11.2970 -10.6984 -10.6984 -5.0944 -5.0944 -4.9807 -4.9807 -4.2719 -4.2719 -4.1787 -4.1787 -3.9817 -3.9817 -3.9498 -3.9498 -2.1669 -2.1669 -1.9786 -1.9786 -0.6869 -0.6869 -0.4235 -0.4235 -0.0869 -0.0869 1.8239 1.8239 3.2068 3.2068 3.4632 3.4632 3.9953 3.9953 4.5782 4.5782 4.8724 4.8724 7.4913 7.4913 9.1661 9.1661 11.3146 11.3146 11.4686 11.4686 k =-0.2130 0.5182 0.5603 ( 4493 PWs) bands (ev): -20.2817 -20.2817 -20.2527 -20.2527 -11.2952 -11.2952 -10.6985 -10.6985 -5.1011 -5.1011 -4.9732 -4.9732 -4.2782 -4.2782 -4.1732 -4.1732 -3.9857 -3.9857 -3.9459 -3.9459 -2.1679 -2.1679 -1.9785 -1.9785 -0.6873 -0.6873 -0.4220 -0.4220 -0.0872 -0.0872 1.8203 1.8203 3.2055 3.2055 3.4693 3.4693 3.9979 3.9979 4.5889 4.5889 4.8795 4.8795 7.4976 7.4976 9.1788 9.1788 11.2973 11.2973 11.4740 11.4740 k =-0.2066 0.5025 0.5433 ( 4493 PWs) bands (ev): -20.2845 -20.2845 -20.2509 -20.2509 -11.2934 -11.2934 -10.6984 -10.6984 -5.1077 -5.1077 -4.9654 -4.9654 -4.2847 -4.2847 -4.1679 -4.1679 -3.9895 -3.9895 -3.9418 -3.9418 -2.1689 -2.1689 -1.9784 -1.9784 -0.6879 -0.6879 -0.4203 -0.4203 -0.0876 -0.0876 1.8143 1.8143 3.2044 3.2044 3.4784 3.4784 4.0015 4.0015 4.6011 4.6011 4.8875 4.8875 7.5067 7.5067 9.1939 9.1939 11.2796 11.2796 11.4786 11.4786 k =-0.2001 0.4868 0.5263 ( 4497 PWs) bands (ev): -20.2873 -20.2873 -20.2491 -20.2491 -11.2914 -11.2914 -10.6982 -10.6982 -5.1144 -5.1144 -4.9575 -4.9575 -4.2913 -4.2913 -4.1631 -4.1631 -3.9928 -3.9928 -3.9378 -3.9378 -2.1700 -2.1700 -1.9784 -1.9784 -0.6886 -0.6886 -0.4185 -0.4185 -0.0880 -0.0880 1.8058 1.8058 3.2033 3.2033 3.4903 3.4903 4.0060 4.0060 4.6146 4.6146 4.8963 4.8963 7.5182 7.5182 9.2121 9.2121 11.2613 11.2613 11.4823 11.4823 k =-0.1937 0.4711 0.5093 ( 4493 PWs) bands (ev): -20.2902 -20.2902 -20.2474 -20.2474 -11.2894 -11.2894 -10.6977 -10.6977 -5.1209 -5.1209 -4.9494 -4.9494 -4.2980 -4.2980 -4.1586 -4.1586 -3.9956 -3.9956 -3.9337 -3.9337 -2.1712 -2.1712 -1.9784 -1.9784 -0.6894 -0.6894 -0.4165 -0.4165 -0.0885 -0.0885 1.7952 1.7952 3.2022 3.2022 3.5050 3.5050 4.0115 4.0115 4.6294 4.6294 4.9059 4.9059 7.5315 7.5315 9.2335 9.2335 11.2424 11.2424 11.4848 11.4848 k =-0.1872 0.4554 0.4924 ( 4497 PWs) bands (ev): -20.2930 -20.2930 -20.2458 -20.2458 -11.2872 -11.2872 -10.6972 -10.6972 -5.1274 -5.1274 -4.9413 -4.9413 -4.3048 -4.3048 -4.1548 -4.1548 -3.9977 -3.9977 -3.9296 -3.9296 -2.1725 -2.1725 -1.9785 -1.9785 -0.6903 -0.6903 -0.4145 -0.4145 -0.0890 -0.0890 1.7827 1.7827 3.2009 3.2009 3.5224 3.5224 4.0180 4.0180 4.6455 4.6455 4.9163 4.9163 7.5459 7.5459 9.2588 9.2588 11.2227 11.2227 11.4861 11.4861 k =-0.1807 0.4397 0.4754 ( 4501 PWs) bands (ev): -20.2959 -20.2959 -20.2443 -20.2443 -11.2850 -11.2850 -10.6964 -10.6964 -5.1338 -5.1338 -4.9331 -4.9331 -4.3117 -4.3117 -4.1515 -4.1515 -3.9992 -3.9992 -3.9256 -3.9256 -2.1739 -2.1739 -1.9787 -1.9787 -0.6912 -0.6912 -0.4124 -0.4124 -0.0896 -0.0896 1.7686 1.7686 3.1995 3.1995 3.5425 3.5425 4.0253 4.0253 4.6628 4.6628 4.9274 4.9274 7.5607 7.5607 9.2883 9.2883 11.2020 11.2020 11.4858 11.4858 k =-0.1743 0.4240 0.4584 ( 4507 PWs) bands (ev): -20.2988 -20.2988 -20.2429 -20.2429 -11.2826 -11.2826 -10.6956 -10.6956 -5.1400 -5.1400 -4.9249 -4.9249 -4.3186 -4.3186 -4.1490 -4.1490 -3.9998 -3.9998 -3.9217 -3.9217 -2.1753 -2.1753 -1.9788 -1.9788 -0.6923 -0.6923 -0.4102 -0.4102 -0.0903 -0.0903 1.7531 1.7531 3.1978 3.1978 3.5649 3.5649 4.0334 4.0334 4.6811 4.6811 4.9392 4.9392 7.5754 7.5754 9.3224 9.3224 11.1800 11.1800 11.4839 11.4839 k =-0.1678 0.4083 0.4414 ( 4513 PWs) bands (ev): -20.3017 -20.3017 -20.2416 -20.2416 -11.2803 -11.2803 -10.6946 -10.6946 -5.1461 -5.1461 -4.9167 -4.9167 -4.3254 -4.3254 -4.1471 -4.1471 -3.9996 -3.9996 -3.9177 -3.9177 -2.1769 -2.1769 -1.9791 -1.9791 -0.6935 -0.6935 -0.4080 -0.4080 -0.0909 -0.0909 1.7364 1.7364 3.1958 3.1958 3.5896 3.5896 4.0423 4.0423 4.7004 4.7004 4.9515 4.9515 7.5894 7.5894 9.3616 9.3616 11.1564 11.1564 11.4801 11.4801 k =-0.1614 0.3926 0.4245 ( 4507 PWs) bands (ev): -20.3046 -20.3046 -20.2404 -20.2404 -11.2778 -11.2778 -10.6934 -10.6934 -5.1521 -5.1521 -4.9085 -4.9085 -4.3322 -4.3322 -4.1460 -4.1460 -3.9985 -3.9985 -3.9139 -3.9139 -2.1785 -2.1785 -1.9794 -1.9794 -0.6947 -0.6947 -0.4057 -0.4057 -0.0917 -0.0917 1.7189 1.7189 3.1937 3.1937 3.6162 3.6162 4.0519 4.0519 4.7206 4.7206 4.9644 4.9644 7.6020 7.6020 9.4062 9.4062 11.1308 11.1308 11.4745 11.4745 k =-0.1549 0.3769 0.4075 ( 4499 PWs) bands (ev): -20.3075 -20.3075 -20.2393 -20.2393 -11.2754 -11.2754 -10.6922 -10.6922 -5.1579 -5.1579 -4.9003 -4.9003 -4.3390 -4.3390 -4.1457 -4.1457 -3.9966 -3.9966 -3.9101 -3.9101 -2.1802 -2.1802 -1.9797 -1.9797 -0.6961 -0.6961 -0.4034 -0.4034 -0.0924 -0.0924 1.7007 1.7007 3.1913 3.1913 3.6447 3.6447 4.0621 4.0621 4.7416 4.7416 4.9777 4.9777 7.6129 7.6129 9.4565 9.4565 11.1028 11.1028 11.4670 11.4670 k =-0.1485 0.3612 0.3905 ( 4493 PWs) bands (ev): -20.3104 -20.3104 -20.2382 -20.2382 -11.2729 -11.2729 -10.6909 -10.6909 -5.1636 -5.1636 -4.8923 -4.8923 -4.3458 -4.3458 -4.1459 -4.1459 -3.9940 -3.9940 -3.9064 -3.9064 -2.1820 -2.1820 -1.9801 -1.9801 -0.6974 -0.6974 -0.4011 -0.4011 -0.0932 -0.0932 1.6822 1.6822 3.1888 3.1888 3.6746 3.6746 4.0729 4.0729 4.7632 4.7632 4.9915 4.9915 7.6215 7.6215 9.5125 9.5125 11.0722 11.0722 11.4575 11.4575 k =-0.1420 0.3455 0.3735 ( 4495 PWs) bands (ev): -20.3132 -20.3132 -20.2372 -20.2372 -11.2703 -11.2703 -10.6895 -10.6895 -5.1690 -5.1690 -4.8843 -4.8843 -4.3524 -4.3524 -4.1468 -4.1468 -3.9907 -3.9907 -3.9027 -3.9027 -2.1839 -2.1839 -1.9806 -1.9806 -0.6989 -0.6989 -0.3989 -0.3989 -0.0940 -0.0940 1.6633 1.6633 3.1861 3.1861 3.7059 3.7059 4.0842 4.0842 4.7853 4.7853 5.0056 5.0056 7.6276 7.6276 9.5743 9.5743 11.0387 11.0387 11.4460 11.4460 k =-0.1356 0.3298 0.3565 ( 4499 PWs) bands (ev): -20.3159 -20.3159 -20.2363 -20.2363 -11.2678 -11.2678 -10.6880 -10.6880 -5.1743 -5.1743 -4.8765 -4.8765 -4.3590 -4.3590 -4.1481 -4.1481 -3.9869 -3.9869 -3.8991 -3.8991 -2.1859 -2.1859 -1.9811 -1.9811 -0.7003 -0.7003 -0.3966 -0.3966 -0.0948 -0.0948 1.6445 1.6445 3.1834 3.1834 3.7382 3.7382 4.0959 4.0959 4.8077 4.8077 5.0200 5.0200 7.6311 7.6311 9.6419 9.6419 11.0021 11.0021 11.4327 11.4327 k =-0.1291 0.3141 0.3396 ( 4499 PWs) bands (ev): -20.3186 -20.3186 -20.2355 -20.2355 -11.2653 -11.2653 -10.6865 -10.6865 -5.1795 -5.1795 -4.8689 -4.8689 -4.3654 -4.3654 -4.1497 -4.1497 -3.9827 -3.9827 -3.8955 -3.8955 -2.1879 -2.1879 -1.9816 -1.9816 -0.7018 -0.7018 -0.3945 -0.3945 -0.0956 -0.0956 1.6258 1.6258 3.1806 3.1806 3.7713 3.7713 4.1079 4.1079 4.8304 4.8304 5.0346 5.0346 7.6318 7.6318 9.7150 9.7150 10.9623 10.9623 11.4178 11.4178 k =-0.1227 0.2984 0.3226 ( 4493 PWs) bands (ev): -20.3213 -20.3213 -20.2348 -20.2348 -11.2629 -11.2629 -10.6849 -10.6849 -5.1844 -5.1844 -4.8614 -4.8614 -4.3717 -4.3717 -4.1517 -4.1517 -3.9781 -3.9781 -3.8921 -3.8921 -2.1900 -2.1900 -1.9822 -1.9822 -0.7034 -0.7034 -0.3924 -0.3924 -0.0964 -0.0964 1.6073 1.6073 3.1777 3.1777 3.8050 3.8050 4.1203 4.1203 4.8532 4.8532 5.0494 5.0494 7.6297 7.6297 9.7934 9.7934 10.9196 10.9196 11.4014 11.4014 k =-0.1162 0.2827 0.3056 ( 4493 PWs) bands (ev): -20.3239 -20.3239 -20.2341 -20.2341 -11.2604 -11.2604 -10.6833 -10.6833 -5.1891 -5.1891 -4.8541 -4.8541 -4.3778 -4.3778 -4.1538 -4.1538 -3.9733 -3.9733 -3.8886 -3.8886 -2.1922 -2.1922 -1.9828 -1.9828 -0.7049 -0.7049 -0.3903 -0.3903 -0.0971 -0.0971 1.5893 1.5893 3.1749 3.1749 3.8390 3.8390 4.1328 4.1328 4.8759 4.8759 5.0643 5.0643 7.6250 7.6250 9.8765 9.8765 10.8743 10.8743 11.3837 11.3837 k =-0.1097 0.2670 0.2886 ( 4485 PWs) bands (ev): -20.3263 -20.3263 -20.2335 -20.2335 -11.2580 -11.2580 -10.6817 -10.6817 -5.1936 -5.1936 -4.8470 -4.8470 -4.3838 -4.3838 -4.1560 -4.1560 -3.9685 -3.9685 -3.8852 -3.8852 -2.1943 -2.1943 -1.9835 -1.9835 -0.7064 -0.7064 -0.3884 -0.3884 -0.0978 -0.0978 1.5718 1.5718 3.1720 3.1720 3.8731 3.8731 4.1455 4.1455 4.8983 4.8983 5.0792 5.0792 7.6178 7.6178 9.9640 9.9640 10.8269 10.8269 11.3651 11.3651 k =-0.1033 0.2513 0.2717 ( 4481 PWs) bands (ev): -20.3287 -20.3287 -20.2329 -20.2329 -11.2557 -11.2557 -10.6801 -10.6801 -5.1979 -5.1979 -4.8402 -4.8402 -4.3896 -4.3896 -4.1582 -4.1582 -3.9636 -3.9636 -3.8819 -3.8819 -2.1965 -2.1965 -1.9841 -1.9841 -0.7079 -0.7079 -0.3865 -0.3865 -0.0985 -0.0985 1.5550 1.5550 3.1693 3.1693 3.9070 3.9070 4.1582 4.1582 4.9203 4.9203 5.0941 5.0941 7.6085 7.6085 10.0551 10.0551 10.7779 10.7779 11.3459 11.3459 k =-0.0968 0.2355 0.2547 ( 4485 PWs) bands (ev): -20.3310 -20.3310 -20.2324 -20.2324 -11.2535 -11.2535 -10.6785 -10.6785 -5.2020 -5.2020 -4.8337 -4.8337 -4.3951 -4.3951 -4.1604 -4.1604 -3.9588 -3.9588 -3.8786 -3.8786 -2.1987 -2.1987 -1.9848 -1.9848 -0.7094 -0.7094 -0.3848 -0.3848 -0.0992 -0.0992 1.5389 1.5389 3.1666 3.1666 3.9405 3.9405 4.1710 4.1710 4.9417 4.9417 5.1088 5.1088 7.5971 7.5971 10.1491 10.1491 10.7282 10.7282 11.3262 11.3262 k =-0.0904 0.2198 0.2377 ( 4477 PWs) bands (ev): -20.3332 -20.3332 -20.2320 -20.2320 -11.2513 -11.2513 -10.6770 -10.6770 -5.2058 -5.2058 -4.8274 -4.8274 -4.4005 -4.4005 -4.1626 -4.1626 -3.9541 -3.9541 -3.8753 -3.8753 -2.2008 -2.2008 -1.9855 -1.9855 -0.7109 -0.7109 -0.3832 -0.3832 -0.0998 -0.0998 1.5235 1.5235 3.1639 3.1639 3.9732 3.9732 4.1836 4.1836 4.9624 4.9624 5.1234 5.1234 7.5842 7.5842 10.2452 10.2452 10.6784 10.6784 11.3065 11.3065 k =-0.0839 0.2041 0.2207 ( 4473 PWs) bands (ev): -20.3353 -20.3353 -20.2316 -20.2316 -11.2492 -11.2492 -10.6754 -10.6754 -5.2094 -5.2094 -4.8215 -4.8215 -4.4056 -4.4056 -4.1647 -4.1647 -3.9497 -3.9497 -3.8721 -3.8721 -2.2029 -2.2029 -1.9862 -1.9862 -0.7123 -0.7123 -0.3817 -0.3817 -0.1003 -0.1003 1.5091 1.5091 3.1614 3.1614 4.0049 4.0049 4.1962 4.1962 4.9821 4.9821 5.1378 5.1378 7.5700 7.5700 10.3423 10.3423 10.6293 10.6293 11.2870 11.2870 k =-0.0775 0.1884 0.2037 ( 4477 PWs) bands (ev): -20.3373 -20.3373 -20.2312 -20.2312 -11.2473 -11.2473 -10.6740 -10.6740 -5.2128 -5.2128 -4.8159 -4.8159 -4.4104 -4.4104 -4.1666 -4.1666 -3.9455 -3.9455 -3.8690 -3.8690 -2.2050 -2.2050 -1.9869 -1.9869 -0.7136 -0.7136 -0.3803 -0.3803 -0.1008 -0.1008 1.4955 1.4955 3.1590 3.1590 4.0352 4.0352 4.2087 4.2087 5.0008 5.0008 5.1518 5.1518 7.5549 7.5549 10.4390 10.4390 10.5819 10.5819 11.2678 11.2678 k =-0.0710 0.1727 0.1868 ( 4461 PWs) bands (ev): -20.3391 -20.3391 -20.2309 -20.2309 -11.2454 -11.2454 -10.6726 -10.6726 -5.2159 -5.2159 -4.8107 -4.8107 -4.4149 -4.4149 -4.1685 -4.1685 -3.9416 -3.9416 -3.8660 -3.8660 -2.2070 -2.2070 -1.9876 -1.9876 -0.7149 -0.7149 -0.3790 -0.3790 -0.1012 -0.1012 1.4829 1.4829 3.1568 3.1568 4.0640 4.0640 4.2210 4.2210 5.0184 5.0184 5.1654 5.1654 7.5393 7.5393 10.5235 10.5235 10.5471 10.5471 11.2489 11.2489 k =-0.0646 0.1570 0.1698 ( 4469 PWs) bands (ev): -20.3408 -20.3408 -20.2306 -20.2306 -11.2437 -11.2437 -10.6713 -10.6713 -5.2188 -5.2188 -4.8058 -4.8058 -4.4192 -4.4192 -4.1701 -4.1701 -3.9380 -3.9380 -3.8632 -3.8632 -2.2089 -2.2089 -1.9882 -1.9882 -0.7161 -0.7161 -0.3779 -0.3779 -0.1016 -0.1016 1.4714 1.4714 3.1547 3.1547 4.0907 4.0907 4.2330 4.2330 5.0346 5.0346 5.1784 5.1784 7.5235 7.5235 10.4902 10.4902 10.6293 10.6293 11.2303 11.2303 k =-0.0581 0.1413 0.1528 ( 4467 PWs) bands (ev): -20.3423 -20.3423 -20.2304 -20.2304 -11.2421 -11.2421 -10.6701 -10.6701 -5.2214 -5.2214 -4.8014 -4.8014 -4.4231 -4.4231 -4.1717 -4.1717 -3.9347 -3.9347 -3.8604 -3.8604 -2.2107 -2.2107 -1.9888 -1.9888 -0.7172 -0.7172 -0.3769 -0.3769 -0.1020 -0.1020 1.4608 1.4608 3.1528 3.1528 4.1152 4.1152 4.2449 4.2449 5.0494 5.0494 5.1907 5.1907 7.5078 7.5078 10.4500 10.4500 10.7162 10.7162 11.2117 11.2117 k =-0.0516 0.1256 0.1358 ( 4467 PWs) bands (ev): -20.3437 -20.3437 -20.2302 -20.2302 -11.2407 -11.2407 -10.6690 -10.6690 -5.2238 -5.2238 -4.7973 -4.7973 -4.4266 -4.4266 -4.1730 -4.1730 -3.9318 -3.9318 -3.8578 -3.8578 -2.2123 -2.2123 -1.9894 -1.9894 -0.7182 -0.7182 -0.3759 -0.3759 -0.1023 -0.1023 1.4513 1.4513 3.1510 3.1510 4.1372 4.1372 4.2566 4.2566 5.0628 5.0628 5.2023 5.2023 7.4927 7.4927 10.4128 10.4128 10.7958 10.7958 11.1930 11.1930 k =-0.0452 0.1099 0.1188 ( 4463 PWs) bands (ev): -20.3450 -20.3450 -20.2300 -20.2300 -11.2394 -11.2394 -10.6680 -10.6680 -5.2258 -5.2258 -4.7937 -4.7937 -4.4298 -4.4298 -4.1742 -4.1742 -3.9292 -3.9292 -3.8555 -3.8555 -2.2138 -2.2138 -1.9899 -1.9899 -0.7191 -0.7191 -0.3752 -0.3752 -0.1026 -0.1026 1.4429 1.4429 3.1494 3.1494 4.1564 4.1564 4.2678 4.2678 5.0747 5.0747 5.2129 5.2129 7.4785 7.4785 10.3791 10.3791 10.8650 10.8650 11.1742 11.1742 k =-0.0387 0.0942 0.1019 ( 4457 PWs) bands (ev): -20.3461 -20.3461 -20.2299 -20.2299 -11.2383 -11.2383 -10.6671 -10.6671 -5.2277 -5.2277 -4.7905 -4.7905 -4.4326 -4.4326 -4.1752 -4.1752 -3.9270 -3.9270 -3.8534 -3.8534 -2.2152 -2.2152 -1.9904 -1.9904 -0.7199 -0.7199 -0.3745 -0.3745 -0.1028 -0.1028 1.4356 1.4356 3.1480 3.1480 4.1728 4.1728 4.2786 4.2786 5.0850 5.0850 5.2224 5.2224 7.4654 7.4654 10.3494 10.3494 10.9216 10.9216 11.1554 11.1554 k =-0.0323 0.0785 0.0849 ( 4459 PWs) bands (ev): -20.3470 -20.3470 -20.2298 -20.2298 -11.2373 -11.2373 -10.6663 -10.6663 -5.2292 -5.2292 -4.7878 -4.7878 -4.4350 -4.4350 -4.1761 -4.1761 -3.9251 -3.9251 -3.8515 -3.8515 -2.2163 -2.2163 -1.9908 -1.9908 -0.7206 -0.7206 -0.3739 -0.3739 -0.1029 -0.1029 1.4294 1.4294 3.1469 3.1469 4.1863 4.1863 4.2885 4.2885 5.0937 5.0937 5.2308 5.2308 7.4538 7.4538 10.3239 10.3239 10.9647 10.9647 11.1373 11.1373 k =-0.0258 0.0628 0.0679 ( 4463 PWs) bands (ev): -20.3478 -20.3478 -20.2297 -20.2297 -11.2365 -11.2365 -10.6657 -10.6657 -5.2305 -5.2305 -4.7856 -4.7856 -4.4370 -4.4370 -4.1768 -4.1768 -3.9236 -3.9236 -3.8499 -3.8499 -2.2173 -2.2173 -1.9912 -1.9912 -0.7212 -0.7212 -0.3735 -0.3735 -0.1031 -0.1031 1.4243 1.4243 3.1459 3.1459 4.1970 4.1970 4.2973 4.2973 5.1009 5.1009 5.2378 5.2378 7.4440 7.4440 10.3027 10.3027 10.9960 10.9960 11.1201 11.1201 k =-0.0194 0.0471 0.0509 ( 4457 PWs) bands (ev): -20.3484 -20.3484 -20.2296 -20.2296 -11.2359 -11.2359 -10.6652 -10.6652 -5.2315 -5.2315 -4.7839 -4.7839 -4.4385 -4.4385 -4.1773 -4.1773 -3.9224 -3.9224 -3.8487 -3.8487 -2.2181 -2.2181 -1.9914 -1.9914 -0.7216 -0.7216 -0.3731 -0.3731 -0.1032 -0.1032 1.4204 1.4204 3.1451 3.1451 4.2052 4.2052 4.3045 4.3045 5.1064 5.1064 5.2434 5.2434 7.4361 7.4361 10.2861 10.2861 11.0184 11.0184 11.1042 11.1042 k =-0.0129 0.0314 0.0340 ( 4451 PWs) bands (ev): -20.3488 -20.3488 -20.2296 -20.2296 -11.2355 -11.2355 -10.6648 -10.6648 -5.2322 -5.2322 -4.7826 -4.7826 -4.4397 -4.4397 -4.1777 -4.1777 -3.9216 -3.9216 -3.8478 -3.8478 -2.2186 -2.2186 -1.9916 -1.9916 -0.7219 -0.7219 -0.3729 -0.3729 -0.1033 -0.1033 1.4175 1.4175 3.1446 3.1446 4.2109 4.2109 4.3100 4.3100 5.1104 5.1104 5.2474 5.2474 7.4303 7.4303 10.2741 10.2741 11.0351 11.0351 11.0897 11.0897 k =-0.0065 0.0157 0.0170 ( 4449 PWs) bands (ev): -20.3490 -20.3490 -20.2295 -20.2295 -11.2352 -11.2352 -10.6646 -10.6646 -5.2326 -5.2326 -4.7819 -4.7819 -4.4403 -4.4403 -4.1780 -4.1780 -3.9211 -3.9211 -3.8472 -3.8472 -2.2190 -2.2190 -1.9918 -1.9918 -0.7221 -0.7221 -0.3727 -0.3727 -0.1033 -0.1033 1.4158 1.4158 3.1442 3.1442 4.2142 4.2142 4.3134 4.3134 5.1128 5.1128 5.2499 5.2499 7.4268 7.4268 10.2669 10.2669 11.0484 11.0484 11.0768 11.0768 k = 0.0000 0.0000 0.0000 ( 4445 PWs) bands (ev): -20.3491 -20.3491 -20.2295 -20.2295 -11.2351 -11.2351 -10.6646 -10.6646 -5.2327 -5.2327 -4.7816 -4.7816 -4.4405 -4.4405 -4.1780 -4.1780 -3.9209 -3.9209 -3.8470 -3.8470 -2.2191 -2.2191 -1.9918 -1.9918 -0.7222 -0.7222 -0.3727 -0.3727 -0.1033 -0.1033 1.4153 1.4153 3.1441 3.1441 4.2153 4.2153 4.3145 4.3145 5.1136 5.1136 5.2507 5.2507 7.4256 7.4256 10.2645 10.2645 11.0566 11.0566 11.0686 11.0686 k = 0.0000 0.0000 0.0000 ( 4445 PWs) bands (ev): -20.3491 -20.3491 -20.2295 -20.2295 -11.2351 -11.2351 -10.6646 -10.6646 -5.2327 -5.2327 -4.7816 -4.7816 -4.4405 -4.4405 -4.1780 -4.1780 -3.9209 -3.9209 -3.8470 -3.8470 -2.2191 -2.2191 -1.9918 -1.9918 -0.7222 -0.7222 -0.3727 -0.3727 -0.1033 -0.1033 1.4153 1.4153 3.1441 3.1441 4.2153 4.2153 4.3145 4.3145 5.1136 5.1136 5.2507 5.2507 7.4256 7.4256 10.2645 10.2645 11.0566 11.0566 11.0686 11.0686 k = 0.0217 0.0089-0.0000 ( 4449 PWs) bands (ev): -20.3491 -20.3491 -20.2295 -20.2295 -11.2354 -11.2354 -10.6643 -10.6643 -5.2324 -5.2324 -4.7818 -4.7818 -4.4403 -4.4403 -4.1780 -4.1780 -3.9215 -3.9215 -3.8471 -3.8471 -2.2187 -2.2187 -1.9918 -1.9918 -0.7221 -0.7221 -0.3727 -0.3727 -0.1033 -0.1033 1.4131 1.4131 3.1454 3.1454 4.2157 4.2157 4.3150 4.3150 5.1133 5.1133 5.2504 5.2504 7.4288 7.4288 10.2642 10.2642 10.9818 10.9818 11.1370 11.1370 k = 0.0435 0.0179-0.0000 ( 4453 PWs) bands (ev): -20.3491 -20.3491 -20.2296 -20.2296 -11.2361 -11.2361 -10.6635 -10.6635 -5.2315 -5.2315 -4.7824 -4.7824 -4.4395 -4.4395 -4.1779 -4.1779 -3.9231 -3.9231 -3.8472 -3.8472 -2.2175 -2.2175 -1.9918 -1.9918 -0.7217 -0.7217 -0.3728 -0.3728 -0.1033 -0.1033 1.4068 1.4068 3.1490 3.1490 4.2170 4.2170 4.3163 4.3163 5.1126 5.1126 5.2495 5.2495 7.4382 7.4382 10.2631 10.2631 10.8979 10.8979 11.1991 11.1991 k = 0.0652 0.0268 0.0000 ( 4453 PWs) bands (ev): -20.3490 -20.3490 -20.2296 -20.2296 -11.2372 -11.2372 -10.6622 -10.6622 -5.2301 -5.2301 -4.7834 -4.7834 -4.4382 -4.4382 -4.1776 -4.1776 -3.9258 -3.9258 -3.8475 -3.8475 -2.2155 -2.2155 -1.9918 -1.9918 -0.7210 -0.7210 -0.3730 -0.3730 -0.1033 -0.1033 1.3966 1.3966 3.1549 3.1549 4.2191 4.2191 4.3185 4.3185 5.1113 5.1113 5.2480 5.2480 7.4538 7.4538 10.2613 10.2613 10.8121 10.8121 11.2415 11.2415 k = 0.0870 0.0357-0.0000 ( 4449 PWs) bands (ev): -20.3490 -20.3490 -20.2297 -20.2297 -11.2388 -11.2388 -10.6605 -10.6605 -5.2280 -5.2280 -4.7847 -4.7847 -4.4364 -4.4364 -4.1773 -4.1773 -3.9294 -3.9294 -3.8478 -3.8478 -2.2128 -2.2128 -1.9919 -1.9919 -0.7202 -0.7202 -0.3733 -0.3733 -0.1033 -0.1033 1.3827 1.3827 3.1628 3.1628 4.2220 4.2220 4.3216 4.3216 5.1096 5.1096 5.2459 5.2459 7.4756 7.4756 10.2589 10.2589 10.7251 10.7251 11.2595 11.2595 k = 0.1087 0.0447-0.0000 ( 4453 PWs) bands (ev): -20.3489 -20.3489 -20.2298 -20.2298 -11.2408 -11.2408 -10.6583 -10.6583 -5.2255 -5.2255 -4.7864 -4.7864 -4.4341 -4.4341 -4.1769 -4.1769 -3.9339 -3.9339 -3.8482 -3.8482 -2.2095 -2.2095 -1.9919 -1.9919 -0.7191 -0.7191 -0.3736 -0.3736 -0.1034 -0.1034 1.3657 1.3657 3.1724 3.1724 4.2257 4.2257 4.3254 4.3254 5.1075 5.1075 5.2432 5.2432 7.5033 7.5033 10.2559 10.2559 10.6374 10.6374 11.2573 11.2573 k = 0.1304 0.0536 0.0000 ( 4457 PWs) bands (ev): -20.3488 -20.3488 -20.2299 -20.2299 -11.2431 -11.2431 -10.6557 -10.6557 -5.2225 -5.2225 -4.7884 -4.7884 -4.4313 -4.4313 -4.1765 -4.1765 -3.9392 -3.9392 -3.8486 -3.8486 -2.2056 -2.2056 -1.9920 -1.9920 -0.7179 -0.7179 -0.3740 -0.3740 -0.1034 -0.1034 1.3459 1.3459 3.1834 3.1834 4.2301 4.2301 4.3300 4.3300 5.1049 5.1049 5.2400 5.2400 7.5369 7.5369 10.2524 10.2524 10.5493 10.5493 11.2421 11.2421 k = 0.1522 0.0626-0.0000 ( 4477 PWs) bands (ev): -20.3486 -20.3486 -20.2300 -20.2300 -11.2458 -11.2458 -10.6528 -10.6528 -5.2191 -5.2191 -4.7908 -4.7908 -4.4282 -4.4282 -4.1760 -4.1760 -3.9452 -3.9452 -3.8491 -3.8491 -2.2013 -2.2013 -1.9920 -1.9920 -0.7166 -0.7166 -0.3745 -0.3745 -0.1034 -0.1034 1.3240 1.3240 3.1953 3.1953 4.2351 4.2351 4.3353 4.3353 5.1019 5.1019 5.2364 5.2364 7.5759 7.5759 10.2484 10.2484 10.4610 10.4610 11.2191 11.2191 k = 0.1739 0.0715-0.0000 ( 4469 PWs) bands (ev): -20.3485 -20.3485 -20.2301 -20.2301 -11.2487 -11.2487 -10.6496 -10.6496 -5.2154 -5.2154 -4.7933 -4.7933 -4.4247 -4.4247 -4.1754 -4.1754 -3.9517 -3.9517 -3.8497 -3.8497 -2.1967 -2.1967 -1.9921 -1.9921 -0.7153 -0.7153 -0.3750 -0.3750 -0.1034 -0.1034 1.3005 1.3005 3.2079 3.2079 4.2406 4.2406 4.3411 4.3411 5.0986 5.0986 5.2323 5.2323 7.6204 7.6204 10.2441 10.2441 10.3724 10.3724 11.1914 11.1914 k = 0.1957 0.0804-0.0000 ( 4477 PWs) bands (ev): -20.3483 -20.3483 -20.2303 -20.2303 -11.2517 -11.2517 -10.6462 -10.6462 -5.2114 -5.2114 -4.7961 -4.7961 -4.4209 -4.4209 -4.1747 -4.1747 -3.9587 -3.9587 -3.8504 -3.8504 -2.1918 -2.1918 -1.9921 -1.9921 -0.7140 -0.7140 -0.3755 -0.3755 -0.1035 -0.1035 1.2761 1.2761 3.2207 3.2207 4.2467 4.2467 4.3475 4.3475 5.0949 5.0949 5.2279 5.2279 7.6698 7.6698 10.2396 10.2396 10.2838 10.2838 11.1611 11.1611 k = 0.2174 0.0894-0.0000 ( 4477 PWs) bands (ev): -20.3482 -20.3482 -20.2304 -20.2304 -11.2549 -11.2549 -10.6427 -10.6427 -5.2071 -5.2071 -4.7990 -4.7990 -4.4168 -4.4168 -4.1741 -4.1741 -3.9659 -3.9659 -3.8510 -3.8510 -2.1868 -2.1868 -1.9922 -1.9922 -0.7127 -0.7127 -0.3760 -0.3760 -0.1035 -0.1035 1.2511 1.2511 3.2335 3.2335 4.2531 4.2531 4.3542 4.3542 5.0910 5.0910 5.2232 5.2232 7.7239 7.7239 10.1953 10.1953 10.2348 10.2348 11.1295 11.1295 k = 0.2391 0.0983-0.0000 ( 4481 PWs) bands (ev): -20.3480 -20.3480 -20.2306 -20.2306 -11.2581 -11.2581 -10.6391 -10.6391 -5.2028 -5.2028 -4.8021 -4.8021 -4.4125 -4.4125 -4.1734 -4.1734 -3.9732 -3.9732 -3.8517 -3.8517 -2.1818 -2.1818 -1.9923 -1.9923 -0.7115 -0.7115 -0.3766 -0.3766 -0.1035 -0.1035 1.2263 1.2263 3.2460 3.2460 4.2597 4.2597 4.3612 4.3612 5.0869 5.0869 5.2183 5.2183 7.7822 7.7822 10.1068 10.1068 10.2300 10.2300 11.0976 11.0976 k = 0.2609 0.1072 0.0000 ( 4477 PWs) bands (ev): -20.3479 -20.3479 -20.2307 -20.2307 -11.2613 -11.2613 -10.6355 -10.6355 -5.1985 -5.1985 -4.8052 -4.8052 -4.4081 -4.4081 -4.1727 -4.1727 -3.9805 -3.9805 -3.8524 -3.8524 -2.1768 -2.1768 -1.9923 -1.9923 -0.7104 -0.7104 -0.3772 -0.3772 -0.1035 -0.1035 1.2020 1.2020 3.2580 3.2580 4.2665 4.2665 4.3683 4.3683 5.0826 5.0826 5.2132 5.2132 7.8444 7.8444 10.0187 10.0187 10.2253 10.2253 11.0661 11.0661 k = 0.2826 0.1162 0.0000 ( 4485 PWs) bands (ev): -20.3477 -20.3477 -20.2309 -20.2309 -11.2644 -11.2644 -10.6320 -10.6320 -5.1941 -5.1941 -4.8083 -4.8083 -4.4037 -4.4037 -4.1720 -4.1720 -3.9876 -3.9876 -3.8531 -3.8531 -2.1721 -2.1721 -1.9924 -1.9924 -0.7095 -0.7095 -0.3778 -0.3778 -0.1036 -0.1036 1.1786 1.1786 3.2692 3.2692 4.2733 4.2733 4.3755 4.3755 5.0783 5.0783 5.2081 5.2081 7.9097 7.9097 9.9310 9.9310 10.2206 10.2206 11.0359 11.0359 k = 0.3043 0.1251 0.0000 ( 4485 PWs) bands (ev): -20.3475 -20.3475 -20.2311 -20.2311 -11.2675 -11.2675 -10.6286 -10.6286 -5.1899 -5.1899 -4.8113 -4.8113 -4.3994 -4.3994 -4.1714 -4.1714 -3.9945 -3.9945 -3.8538 -3.8538 -2.1676 -2.1676 -1.9925 -1.9925 -0.7087 -0.7087 -0.3783 -0.3783 -0.1036 -0.1036 1.1565 1.1565 3.2795 3.2795 4.2800 4.2800 4.3826 4.3826 5.0740 5.0740 5.2030 5.2030 7.9775 7.9775 9.8441 9.8441 10.2161 10.2161 11.0072 11.0072 k = 0.3261 0.1340-0.0000 ( 4470 PWs) bands (ev): -20.3474 -20.3474 -20.2312 -20.2312 -11.2703 -11.2703 -10.6254 -10.6254 -5.1860 -5.1860 -4.8143 -4.8143 -4.3951 -4.3951 -4.1707 -4.1707 -4.0010 -4.0010 -3.8544 -3.8544 -2.1634 -2.1634 -1.9925 -1.9925 -0.7081 -0.7081 -0.3788 -0.3788 -0.1036 -0.1036 1.1361 1.1361 3.2889 3.2889 4.2865 4.2865 4.3894 4.3894 5.0698 5.0698 5.1982 5.1982 8.0472 8.0472 9.7584 9.7584 10.2119 10.2119 10.9806 10.9806 k = 0.3478 0.1430-0.0000 ( 4478 PWs) bands (ev): -20.3472 -20.3472 -20.2313 -20.2313 -11.2730 -11.2730 -10.6225 -10.6225 -5.1822 -5.1822 -4.8170 -4.8170 -4.3911 -4.3911 -4.1701 -4.1701 -4.0070 -4.0070 -3.8550 -3.8550 -2.1596 -2.1596 -1.9926 -1.9926 -0.7077 -0.7077 -0.3793 -0.3793 -0.1037 -0.1037 1.1176 1.1176 3.2973 3.2973 4.2926 4.2926 4.3958 4.3958 5.0659 5.0659 5.1935 5.1935 8.1177 8.1177 9.6745 9.6745 10.2080 10.2080 10.9563 10.9563 k = 0.3696 0.1519 0.0000 ( 4478 PWs) bands (ev): -20.3471 -20.3471 -20.2315 -20.2315 -11.2754 -11.2754 -10.6198 -10.6198 -5.1789 -5.1789 -4.8195 -4.8195 -4.3875 -4.3875 -4.1696 -4.1696 -4.0124 -4.0124 -3.8556 -3.8556 -2.1562 -2.1562 -1.9926 -1.9926 -0.7074 -0.7074 -0.3798 -0.3798 -0.1037 -0.1037 1.1013 1.1013 3.3045 3.3045 4.2982 4.2982 4.4017 4.4017 5.0622 5.0622 5.1892 5.1892 8.1879 8.1879 9.5935 9.5935 10.2046 10.2046 10.9348 10.9348 k = 0.3913 0.1609 0.0000 ( 4486 PWs) bands (ev): -20.3470 -20.3470 -20.2316 -20.2316 -11.2774 -11.2774 -10.6175 -10.6175 -5.1759 -5.1759 -4.8218 -4.8218 -4.3842 -4.3842 -4.1691 -4.1691 -4.0171 -4.0171 -3.8561 -3.8561 -2.1533 -2.1533 -1.9927 -1.9927 -0.7072 -0.7072 -0.3801 -0.3801 -0.1037 -0.1037 1.0872 1.0872 3.3107 3.3107 4.3032 4.3032 4.4070 4.4070 5.0589 5.0589 5.1854 5.1854 8.2561 8.2561 9.5165 9.5165 10.2015 10.2015 10.9162 10.9162 k = 0.4130 0.1698 0.0000 ( 4474 PWs) bands (ev): -20.3469 -20.3469 -20.2317 -20.2317 -11.2792 -11.2792 -10.6155 -10.6155 -5.1734 -5.1734 -4.8237 -4.8237 -4.3814 -4.3814 -4.1687 -4.1687 -4.0211 -4.0211 -3.8565 -3.8565 -2.1508 -2.1508 -1.9927 -1.9927 -0.7071 -0.7071 -0.3805 -0.3805 -0.1037 -0.1037 1.0755 1.0755 3.3157 3.3157 4.3074 4.3074 4.4114 4.4114 5.0561 5.0561 5.1822 5.1822 8.3203 8.3203 9.4455 9.4455 10.1990 10.1990 10.9008 10.9008 k = 0.4348 0.1787 0.0000 ( 4478 PWs) bands (ev): -20.3468 -20.3468 -20.2317 -20.2317 -11.2806 -11.2806 -10.6139 -10.6139 -5.1714 -5.1714 -4.8252 -4.8252 -4.3791 -4.3791 -4.1683 -4.1683 -4.0242 -4.0242 -3.8568 -3.8568 -2.1489 -2.1489 -1.9927 -1.9927 -0.7071 -0.7071 -0.3807 -0.3807 -0.1037 -0.1037 1.0663 1.0663 3.3196 3.3196 4.3108 4.3108 4.4150 4.4150 5.0538 5.0538 5.1795 5.1795 8.3774 8.3774 9.3833 9.3833 10.1970 10.1970 10.8886 10.8886 k = 0.4565 0.1877 0.0000 ( 4474 PWs) bands (ev): -20.3467 -20.3467 -20.2318 -20.2318 -11.2816 -11.2816 -10.6128 -10.6128 -5.1700 -5.1700 -4.8263 -4.8263 -4.3774 -4.3774 -4.1681 -4.1681 -4.0265 -4.0265 -3.8570 -3.8570 -2.1476 -2.1476 -1.9928 -1.9928 -0.7071 -0.7071 -0.3809 -0.3809 -0.1037 -0.1037 1.0597 1.0597 3.3224 3.3224 4.3133 4.3133 4.4177 4.4177 5.0522 5.0522 5.1776 5.1776 8.4236 8.4236 9.3336 9.3336 10.1955 10.1955 10.8798 10.8798 k = 0.4783 0.1966 0.0000 ( 4470 PWs) bands (ev): -20.3467 -20.3467 -20.2318 -20.2318 -11.2821 -11.2821 -10.6121 -10.6121 -5.1691 -5.1691 -4.8270 -4.8270 -4.3764 -4.3764 -4.1680 -4.1680 -4.0279 -4.0279 -3.8572 -3.8572 -2.1468 -2.1468 -1.9928 -1.9928 -0.7071 -0.7071 -0.3810 -0.3810 -0.1037 -0.1037 1.0557 1.0557 3.3240 3.3240 4.3148 4.3148 4.4193 4.4193 5.0511 5.0511 5.1764 5.1764 8.4541 8.4541 9.3010 9.3010 10.1946 10.1946 10.8745 10.8745 k = 0.5000 0.2055 0.0000 ( 4478 PWs) bands (ev): -20.3467 -20.3467 -20.2318 -20.2318 -11.2823 -11.2823 -10.6119 -10.6119 -5.1688 -5.1688 -4.8272 -4.8272 -4.3761 -4.3761 -4.1679 -4.1679 -4.0284 -4.0284 -3.8572 -3.8572 -2.1465 -2.1465 -1.9928 -1.9928 -0.7072 -0.7072 -0.3811 -0.3811 -0.1037 -0.1037 1.0544 1.0544 3.3246 3.3246 4.3154 4.3154 4.4198 4.4198 5.0508 5.0508 5.1760 5.1760 8.4649 8.4649 9.2895 9.2895 10.1943 10.1943 10.8727 10.8727 k = 0.5000 0.2055 0.0000 ( 4478 PWs) bands (ev): -20.3467 -20.3467 -20.2318 -20.2318 -11.2823 -11.2823 -10.6119 -10.6119 -5.1688 -5.1688 -4.8272 -4.8272 -4.3761 -4.3761 -4.1679 -4.1679 -4.0284 -4.0284 -3.8572 -3.8572 -2.1465 -2.1465 -1.9928 -1.9928 -0.7072 -0.7072 -0.3811 -0.3811 -0.1037 -0.1037 1.0544 1.0544 3.3246 3.3246 4.3154 4.3154 4.4198 4.4198 5.0508 5.0508 5.1760 5.1760 8.4649 8.4649 9.2895 9.2895 10.1943 10.1943 10.8727 10.8727 k = 0.4935 0.2214 0.0172 ( 4468 PWs) bands (ev): -20.3466 -20.3466 -20.2319 -20.2319 -11.2824 -11.2824 -10.6120 -10.6120 -5.1687 -5.1687 -4.8274 -4.8274 -4.3759 -4.3759 -4.1680 -4.1680 -4.0283 -4.0283 -3.8573 -3.8573 -2.1465 -2.1465 -1.9927 -1.9927 -0.7071 -0.7071 -0.3812 -0.3812 -0.1037 -0.1037 1.0551 1.0551 3.3245 3.3245 4.3144 4.3144 4.4188 4.4188 5.0499 5.0499 5.1751 5.1751 8.4652 8.4652 9.2930 9.2930 10.1965 10.1965 10.8690 10.8690 k = 0.4869 0.2374 0.0344 ( 4468 PWs) bands (ev): -20.3464 -20.3464 -20.2319 -20.2319 -11.2826 -11.2826 -10.6124 -10.6124 -5.1684 -5.1684 -4.8281 -4.8281 -4.3754 -4.3754 -4.1684 -4.1684 -4.0280 -4.0280 -3.8575 -3.8575 -2.1465 -2.1465 -1.9927 -1.9927 -0.7071 -0.7071 -0.3814 -0.3814 -0.1037 -0.1037 1.0574 1.0574 3.3243 3.3243 4.3115 4.3115 4.4159 4.4159 5.0472 5.0472 5.1723 5.1723 8.4660 8.4660 9.3032 9.3032 10.2028 10.2028 10.8573 10.8573 k = 0.4804 0.2533 0.0516 ( 4484 PWs) bands (ev): -20.3459 -20.3459 -20.2319 -20.2319 -11.2828 -11.2828 -10.6129 -10.6129 -5.1680 -5.1680 -4.8292 -4.8292 -4.3745 -4.3745 -4.1689 -4.1689 -4.0276 -4.0276 -3.8579 -3.8579 -2.1466 -2.1466 -1.9925 -1.9925 -0.7070 -0.7070 -0.3818 -0.3818 -0.1036 -0.1036 1.0611 1.0611 3.3240 3.3240 4.3067 4.3067 4.4110 4.4110 5.0427 5.0427 5.1678 5.1678 8.4674 8.4674 9.3203 9.3203 10.2132 10.2132 10.8366 10.8366 k = 0.4738 0.2692 0.0688 ( 4480 PWs) bands (ev): -20.3453 -20.3453 -20.2320 -20.2320 -11.2832 -11.2832 -10.6137 -10.6137 -5.1673 -5.1673 -4.8307 -4.8307 -4.3733 -4.3733 -4.1696 -4.1696 -4.0271 -4.0271 -3.8583 -3.8583 -2.1467 -2.1467 -1.9924 -1.9924 -0.7068 -0.7068 -0.3823 -0.3823 -0.1036 -0.1036 1.0664 1.0664 3.3235 3.3235 4.2999 4.2999 4.4045 4.4045 5.0363 5.0363 5.1617 5.1617 8.4692 8.4692 9.3439 9.3439 10.2274 10.2274 10.8055 10.8055 k = 0.4673 0.2851 0.0860 ( 4476 PWs) bands (ev): -20.3445 -20.3445 -20.2321 -20.2321 -11.2837 -11.2837 -10.6148 -10.6148 -5.1665 -5.1665 -4.8327 -4.8327 -4.3718 -4.3718 -4.1705 -4.1705 -4.0264 -4.0264 -3.8590 -3.8590 -2.1468 -2.1468 -1.9921 -1.9921 -0.7067 -0.7067 -0.3830 -0.3830 -0.1034 -0.1034 1.0731 1.0731 3.3229 3.3229 4.2910 4.2910 4.3963 4.3963 5.0282 5.0282 5.1541 5.1541 8.4714 8.4714 9.3741 9.3741 10.2448 10.2448 10.7631 10.7631 k = 0.4608 0.3010 0.1032 ( 4476 PWs) bands (ev): -20.3436 -20.3436 -20.2322 -20.2322 -11.2843 -11.2843 -10.6160 -10.6160 -5.1655 -5.1655 -4.8351 -4.8351 -4.3700 -4.3700 -4.1715 -4.1715 -4.0257 -4.0257 -3.8597 -3.8597 -2.1469 -2.1469 -1.9918 -1.9918 -0.7065 -0.7065 -0.3838 -0.3838 -0.1033 -0.1033 1.0813 1.0813 3.3222 3.3222 4.2799 4.2799 4.3868 4.3868 5.0183 5.0183 5.1452 5.1452 8.4738 8.4738 9.4104 9.4104 10.2644 10.2644 10.7098 10.7098 k = 0.4542 0.3169 0.1204 ( 4484 PWs) bands (ev): -20.3425 -20.3425 -20.2323 -20.2323 -11.2850 -11.2850 -10.6174 -10.6174 -5.1643 -5.1643 -4.8379 -4.8379 -4.3678 -4.3678 -4.1727 -4.1727 -4.0248 -4.0248 -3.8606 -3.8606 -2.1471 -2.1471 -1.9915 -1.9915 -0.7062 -0.7062 -0.3848 -0.3848 -0.1031 -0.1031 1.0910 1.0910 3.3214 3.3214 4.2666 4.2666 4.3761 4.3761 5.0066 5.0066 5.1351 5.1351 8.4762 8.4762 9.4527 9.4527 10.2838 10.2838 10.6488 10.6488 k = 0.4477 0.3328 0.1376 ( 4488 PWs) bands (ev): -20.3412 -20.3412 -20.2325 -20.2325 -11.2858 -11.2858 -10.6191 -10.6191 -5.1629 -5.1629 -4.8411 -4.8411 -4.3654 -4.3654 -4.1739 -4.1739 -4.0239 -4.0239 -3.8616 -3.8616 -2.1473 -2.1473 -1.9912 -1.9912 -0.7059 -0.7059 -0.3860 -0.3860 -0.1029 -0.1029 1.1022 1.1022 3.3204 3.3204 4.2510 4.2510 4.3644 4.3644 4.9931 4.9931 5.1241 5.1241 8.4785 8.4785 9.5007 9.5007 10.2979 10.2979 10.5869 10.5869 k = 0.4411 0.3487 0.1548 ( 4500 PWs) bands (ev): -20.3398 -20.3398 -20.2327 -20.2327 -11.2866 -11.2866 -10.6209 -10.6209 -5.1613 -5.1613 -4.8447 -4.8447 -4.3627 -4.3627 -4.1752 -4.1752 -4.0229 -4.0229 -3.8627 -3.8627 -2.1475 -2.1475 -1.9908 -1.9908 -0.7056 -0.7056 -0.3872 -0.3872 -0.1026 -0.1026 1.1148 1.1148 3.3193 3.3193 4.2332 4.2332 4.3520 4.3520 4.9780 4.9780 5.1124 5.1124 8.4803 8.4803 9.5538 9.5538 10.2945 10.2945 10.5385 10.5385 k = 0.4346 0.3646 0.1720 ( 4514 PWs) bands (ev): -20.3382 -20.3382 -20.2329 -20.2329 -11.2876 -11.2876 -10.6229 -10.6229 -5.1596 -5.1596 -4.8487 -4.8487 -4.3597 -4.3597 -4.1765 -4.1765 -4.0220 -4.0220 -3.8640 -3.8640 -2.1477 -2.1477 -1.9904 -1.9904 -0.7052 -0.7052 -0.3887 -0.3887 -0.1023 -0.1023 1.1289 1.1289 3.3180 3.3180 4.2131 4.2131 4.3389 4.3389 4.9614 4.9614 5.1001 5.1001 8.4813 8.4813 9.6114 9.6114 10.2578 10.2578 10.5219 10.5219 k = 0.4281 0.3805 0.1892 ( 4522 PWs) bands (ev): -20.3365 -20.3365 -20.2332 -20.2332 -11.2885 -11.2885 -10.6251 -10.6251 -5.1577 -5.1577 -4.8530 -4.8530 -4.3565 -4.3565 -4.1777 -4.1777 -4.0210 -4.0210 -3.8653 -3.8653 -2.1480 -2.1480 -1.9899 -1.9899 -0.7048 -0.7048 -0.3902 -0.3902 -0.1020 -0.1020 1.1445 1.1445 3.3166 3.3166 4.1908 4.1908 4.3254 4.3254 4.9434 4.9434 5.0874 5.0874 8.4814 8.4814 9.6724 9.6724 10.1907 10.1907 10.5367 10.5367 k = 0.4215 0.3964 0.2064 ( 4508 PWs) bands (ev): -20.3347 -20.3347 -20.2335 -20.2335 -11.2896 -11.2896 -10.6275 -10.6275 -5.1555 -5.1555 -4.8578 -4.8578 -4.3530 -4.3530 -4.1790 -4.1790 -4.0200 -4.0200 -3.8668 -3.8668 -2.1483 -2.1483 -1.9895 -1.9895 -0.7043 -0.7043 -0.3919 -0.3919 -0.1016 -0.1016 1.1614 1.1614 3.3151 3.3151 4.1666 4.1666 4.3115 4.3115 4.9242 4.9242 5.0743 5.0743 8.4799 8.4799 9.7345 9.7345 10.1105 10.1105 10.5695 10.5695 k = 0.4150 0.4123 0.2236 ( 4504 PWs) bands (ev): -20.3327 -20.3327 -20.2338 -20.2338 -11.2907 -11.2907 -10.6299 -10.6299 -5.1532 -5.1532 -4.8628 -4.8628 -4.3494 -4.3494 -4.1802 -4.1802 -4.0191 -4.0191 -3.8684 -3.8684 -2.1487 -2.1487 -1.9890 -1.9890 -0.7038 -0.7038 -0.3937 -0.3937 -0.1012 -0.1012 1.1798 1.1798 3.3135 3.3135 4.1406 4.1406 4.2972 4.2972 4.9040 4.9040 5.0610 5.0610 8.4765 8.4765 9.7897 9.7897 10.0345 10.0345 10.6116 10.6116 k = 0.4084 0.4282 0.2408 ( 4500 PWs) bands (ev): -20.3306 -20.3306 -20.2342 -20.2342 -11.2918 -11.2918 -10.6326 -10.6326 -5.1507 -5.1507 -4.8682 -4.8682 -4.3455 -4.3455 -4.1813 -4.1813 -4.0182 -4.0182 -3.8701 -3.8701 -2.1490 -2.1490 -1.9885 -1.9885 -0.7032 -0.7032 -0.3955 -0.3955 -0.1007 -0.1007 1.1995 1.1995 3.3117 3.3117 4.1129 4.1129 4.2827 4.2827 4.8830 4.8830 5.0475 5.0475 8.4706 8.4706 9.8086 9.8086 9.9970 9.9970 10.6592 10.6592 k = 0.4019 0.4442 0.2580 ( 4496 PWs) bands (ev): -20.3284 -20.3284 -20.2346 -20.2346 -11.2930 -11.2930 -10.6353 -10.6353 -5.1480 -5.1480 -4.8739 -4.8739 -4.3415 -4.3415 -4.1824 -4.1824 -4.0174 -4.0174 -3.8720 -3.8720 -2.1494 -2.1494 -1.9881 -1.9881 -0.7026 -0.7026 -0.3975 -0.3975 -0.1002 -0.1002 1.2205 1.2205 3.3097 3.3097 4.0838 4.0838 4.2679 4.2679 4.8613 4.8613 5.0340 5.0340 8.4616 8.4616 9.7608 9.7608 10.0309 10.0309 10.7102 10.7102 k = 0.3954 0.4601 0.2752 ( 4500 PWs) bands (ev): -20.3261 -20.3261 -20.2351 -20.2351 -11.2942 -11.2942 -10.6382 -10.6382 -5.1451 -5.1451 -4.8799 -4.8799 -4.3373 -4.3373 -4.1833 -4.1833 -4.0166 -4.0166 -3.8739 -3.8739 -2.1499 -2.1499 -1.9876 -1.9876 -0.7019 -0.7019 -0.3996 -0.3996 -0.0996 -0.0996 1.2427 1.2427 3.3076 3.3076 4.0535 4.0535 4.2529 4.2529 4.8393 4.8393 5.0205 5.0205 8.4489 8.4489 9.6840 9.6840 10.1001 10.1001 10.7635 10.7635 k = 0.3888 0.4760 0.2924 ( 4496 PWs) bands (ev): -20.3236 -20.3236 -20.2357 -20.2357 -11.2954 -11.2954 -10.6411 -10.6411 -5.1420 -5.1420 -4.8861 -4.8861 -4.3329 -4.3329 -4.1842 -4.1842 -4.0158 -4.0158 -3.8760 -3.8760 -2.1503 -2.1503 -1.9871 -1.9871 -0.7012 -0.7012 -0.4017 -0.4017 -0.0990 -0.0990 1.2662 1.2662 3.3054 3.3054 4.0222 4.0222 4.2377 4.2377 4.8171 4.8171 5.0070 5.0070 8.4315 8.4315 9.6032 9.6032 10.1809 10.1809 10.8181 10.8181 k = 0.3823 0.4919 0.3096 ( 4492 PWs) bands (ev): -20.3211 -20.3211 -20.2363 -20.2363 -11.2966 -11.2966 -10.6441 -10.6441 -5.1387 -5.1387 -4.8926 -4.8926 -4.3284 -4.3284 -4.1851 -4.1851 -4.0150 -4.0150 -3.8782 -3.8782 -2.1508 -2.1508 -1.9866 -1.9866 -0.7005 -0.7005 -0.4038 -0.4038 -0.0983 -0.0983 1.2908 1.2908 3.3030 3.3030 3.9901 3.9901 4.2224 4.2224 4.7949 4.7949 4.9937 4.9937 8.4089 8.4089 9.5256 9.5256 10.2671 10.2671 10.8732 10.8732 k = 0.3758 0.5078 0.3268 ( 4496 PWs) bands (ev): -20.3185 -20.3185 -20.2370 -20.2370 -11.2977 -11.2977 -10.6472 -10.6472 -5.1352 -5.1352 -4.8993 -4.8993 -4.3238 -4.3238 -4.1859 -4.1859 -4.0143 -4.0143 -3.8805 -3.8805 -2.1513 -2.1513 -1.9862 -1.9862 -0.6997 -0.6997 -0.4060 -0.4060 -0.0977 -0.0977 1.3164 1.3164 3.3005 3.3005 3.9574 3.9574 4.2071 4.2071 4.7729 4.7729 4.9806 4.9806 8.3806 8.3806 9.4541 9.4541 10.3566 10.3566 10.9279 10.9279 k = 0.3692 0.5237 0.3440 ( 4494 PWs) bands (ev): -20.3159 -20.3159 -20.2377 -20.2377 -11.2989 -11.2989 -10.6503 -10.6503 -5.1315 -5.1315 -4.9063 -4.9063 -4.3190 -4.3190 -4.1867 -4.1867 -4.0135 -4.0135 -3.8830 -3.8830 -2.1519 -2.1519 -1.9857 -1.9857 -0.6989 -0.6989 -0.4082 -0.4082 -0.0970 -0.0970 1.3430 1.3430 3.2978 3.2978 3.9243 3.9243 4.1918 4.1918 4.7513 4.7513 4.9677 4.9677 8.3460 8.3460 9.3902 9.3902 10.4480 10.4480 10.9816 10.9816 k = 0.3627 0.5396 0.3612 ( 4494 PWs) bands (ev): -20.3131 -20.3131 -20.2385 -20.2385 -11.3000 -11.3000 -10.6534 -10.6534 -5.1277 -5.1277 -4.9134 -4.9134 -4.3142 -4.3142 -4.1875 -4.1875 -4.0127 -4.0127 -3.8856 -3.8856 -2.1524 -2.1524 -1.9853 -1.9853 -0.6981 -0.6981 -0.4103 -0.4103 -0.0963 -0.0963 1.3704 1.3704 3.2949 3.2949 3.8910 3.8910 4.1766 4.1766 4.7301 4.7301 4.9552 4.9552 8.3053 8.3053 9.3346 9.3346 10.5406 10.5406 11.0334 11.0334 k = 0.3561 0.5555 0.3784 ( 4494 PWs) bands (ev): -20.3103 -20.3103 -20.2394 -20.2394 -11.3010 -11.3010 -10.6565 -10.6565 -5.1236 -5.1236 -4.9207 -4.9207 -4.3092 -4.3092 -4.1883 -4.1883 -4.0119 -4.0119 -3.8884 -3.8884 -2.1530 -2.1530 -1.9849 -1.9849 -0.6972 -0.6972 -0.4125 -0.4125 -0.0955 -0.0955 1.3986 1.3986 3.2919 3.2919 3.8577 3.8577 4.1616 4.1616 4.7096 4.7096 4.9431 4.9431 8.2588 8.2588 9.2874 9.2874 10.6335 10.6335 11.0828 11.0828 k = 0.3496 0.5714 0.3956 ( 4480 PWs) bands (ev): -20.3075 -20.3075 -20.2404 -20.2404 -11.3020 -11.3020 -10.6597 -10.6597 -5.1193 -5.1193 -4.9281 -4.9281 -4.3041 -4.3041 -4.1892 -4.1892 -4.0109 -4.0109 -3.8913 -3.8913 -2.1536 -2.1536 -1.9844 -1.9844 -0.6964 -0.6964 -0.4146 -0.4146 -0.0948 -0.0948 1.4274 1.4274 3.2887 3.2887 3.8246 3.8246 4.1468 4.1468 4.6899 4.6899 4.9315 4.9315 8.2074 8.2074 9.2483 9.2483 10.7258 10.7258 11.1290 11.1290 k = 0.3431 0.5873 0.4128 ( 4488 PWs) bands (ev): -20.3046 -20.3046 -20.2415 -20.2415 -11.3030 -11.3030 -10.6628 -10.6628 -5.1149 -5.1149 -4.9356 -4.9356 -4.2990 -4.2990 -4.1902 -4.1902 -4.0098 -4.0098 -3.8943 -3.8943 -2.1542 -2.1542 -1.9840 -1.9840 -0.6955 -0.6955 -0.4166 -0.4166 -0.0940 -0.0940 1.4566 1.4566 3.2853 3.2853 3.7918 3.7918 4.1323 4.1323 4.6711 4.6711 4.9204 4.9204 8.1519 8.1519 9.2166 9.2166 10.8168 10.8168 11.1716 11.1716 k = 0.3365 0.6032 0.4300 ( 4484 PWs) bands (ev): -20.3018 -20.3018 -20.2427 -20.2427 -11.3038 -11.3038 -10.6658 -10.6658 -5.1102 -5.1102 -4.9432 -4.9432 -4.2937 -4.2937 -4.1914 -4.1914 -4.0086 -4.0086 -3.8976 -3.8976 -2.1547 -2.1547 -1.9836 -1.9836 -0.6946 -0.6946 -0.4185 -0.4185 -0.0933 -0.0933 1.4861 1.4861 3.2816 3.2816 3.7596 3.7596 4.1181 4.1181 4.6533 4.6533 4.9100 4.9100 8.0938 8.0938 9.1913 9.1913 10.9053 10.9053 11.2104 11.2104 k = 0.3300 0.6191 0.4472 ( 4480 PWs) bands (ev): -20.2988 -20.2988 -20.2439 -20.2439 -11.3045 -11.3045 -10.6688 -10.6688 -5.1054 -5.1054 -4.9509 -4.9509 -4.2884 -4.2884 -4.1928 -4.1928 -4.0072 -4.0072 -3.9010 -3.9010 -2.1554 -2.1554 -1.9833 -1.9833 -0.6937 -0.6937 -0.4203 -0.4203 -0.0926 -0.0926 1.5158 1.5158 3.2778 3.2778 3.7281 3.7281 4.1044 4.1044 4.6367 4.6367 4.9002 4.9002 8.0343 8.0343 9.1715 9.1715 10.9902 10.9902 11.2450 11.2450 k = 0.3234 0.6350 0.4644 ( 4486 PWs) bands (ev): -20.2959 -20.2959 -20.2452 -20.2452 -11.3052 -11.3052 -10.6717 -10.6717 -5.1005 -5.1005 -4.9586 -4.9586 -4.2830 -4.2830 -4.1944 -4.1944 -4.0056 -4.0056 -3.9046 -3.9046 -2.1560 -2.1560 -1.9829 -1.9829 -0.6928 -0.6928 -0.4220 -0.4220 -0.0919 -0.0919 1.5454 1.5454 3.2737 3.2737 3.6976 3.6976 4.0913 4.0913 4.6212 4.6212 4.8911 4.8911 7.9745 7.9745 9.1562 9.1562 11.0701 11.0701 11.2755 11.2755 k = 0.3169 0.6510 0.4816 ( 4486 PWs) bands (ev): -20.2930 -20.2930 -20.2467 -20.2467 -11.3057 -11.3057 -10.6745 -10.6745 -5.0954 -5.0954 -4.9663 -4.9663 -4.2775 -4.2775 -4.1962 -4.1962 -4.0038 -4.0038 -3.9083 -3.9083 -2.1566 -2.1566 -1.9825 -1.9825 -0.6920 -0.6920 -0.4235 -0.4235 -0.0912 -0.0912 1.5747 1.5747 3.2694 3.2694 3.6682 3.6682 4.0787 4.0787 4.6070 4.6070 4.8828 4.8828 7.9156 7.9156 9.1447 9.1447 11.1438 11.1438 11.3021 11.3021 k = 0.3104 0.6669 0.4988 ( 4482 PWs) bands (ev): -20.2901 -20.2901 -20.2482 -20.2482 -11.3061 -11.3061 -10.6773 -10.6773 -5.0902 -5.0902 -4.9739 -4.9739 -4.2720 -4.2720 -4.1983 -4.1983 -4.0017 -4.0017 -3.9123 -3.9123 -2.1572 -2.1572 -1.9822 -1.9822 -0.6911 -0.6911 -0.4249 -0.4249 -0.0905 -0.0905 1.6035 1.6035 3.2649 3.2649 3.6400 3.6400 4.0668 4.0668 4.5942 4.5942 4.8753 4.8753 7.8585 7.8585 9.1361 9.1361 11.2095 11.2095 11.3252 11.3252 k = 0.3038 0.6828 0.5160 ( 4494 PWs) bands (ev): -20.2872 -20.2872 -20.2498 -20.2498 -11.3064 -11.3064 -10.6799 -10.6799 -5.0849 -5.0849 -4.9814 -4.9814 -4.2665 -4.2665 -4.2006 -4.2006 -3.9994 -3.9994 -3.9164 -3.9164 -2.1578 -2.1578 -1.9819 -1.9819 -0.6903 -0.6903 -0.4261 -0.4261 -0.0899 -0.0899 1.6316 1.6316 3.2601 3.2601 3.6134 3.6134 4.0556 4.0556 4.5828 4.5828 4.8687 4.8687 7.8040 7.8040 9.1299 9.1299 11.2660 11.2660 11.3451 11.3451 k = 0.2973 0.6987 0.5332 ( 4490 PWs) bands (ev): -20.2843 -20.2843 -20.2516 -20.2516 -11.3066 -11.3066 -10.6823 -10.6823 -5.0796 -5.0796 -4.9887 -4.9887 -4.2611 -4.2611 -4.2032 -4.2032 -3.9969 -3.9969 -3.9207 -3.9207 -2.1584 -2.1584 -1.9815 -1.9815 -0.6896 -0.6896 -0.4271 -0.4271 -0.0893 -0.0893 1.6587 1.6587 3.2551 3.2551 3.5884 3.5884 4.0452 4.0452 4.5728 4.5728 4.8631 4.8631 7.7528 7.7528 9.1256 9.1256 11.3122 11.3122 11.3623 11.3623 k = 0.2907 0.7146 0.5504 ( 4492 PWs) bands (ev): -20.2815 -20.2815 -20.2534 -20.2534 -11.3066 -11.3066 -10.6846 -10.6846 -5.0744 -5.0744 -4.9957 -4.9957 -4.2558 -4.2558 -4.2058 -4.2058 -3.9941 -3.9941 -3.9251 -3.9251 -2.1590 -2.1590 -1.9812 -1.9812 -0.6889 -0.6889 -0.4279 -0.4279 -0.0888 -0.0888 1.6846 1.6846 3.2500 3.2500 3.5652 3.5652 4.0356 4.0356 4.5644 4.5644 4.8583 4.8583 7.7053 7.7053 9.1229 9.1229 11.3474 11.3474 11.3774 11.3774 k = 0.2842 0.7305 0.5676 ( 4480 PWs) bands (ev): -20.2787 -20.2787 -20.2553 -20.2553 -11.3065 -11.3065 -10.6868 -10.6868 -5.0696 -5.0696 -5.0022 -5.0022 -4.2507 -4.2507 -4.2085 -4.2085 -3.9911 -3.9911 -3.9297 -3.9297 -2.1596 -2.1596 -1.9809 -1.9809 -0.6883 -0.6883 -0.4285 -0.4285 -0.0883 -0.0883 1.7090 1.7090 3.2447 3.2447 3.5441 3.5441 4.0268 4.0268 4.5576 4.5576 4.8546 4.8546 7.6620 7.6620 9.1216 9.1216 11.3721 11.3721 11.3907 11.3907 k = 0.2777 0.7464 0.5848 ( 4486 PWs) bands (ev): -20.2760 -20.2760 -20.2573 -20.2573 -11.3062 -11.3062 -10.6888 -10.6888 -5.0653 -5.0653 -5.0078 -5.0078 -4.2464 -4.2464 -4.2107 -4.2107 -3.9880 -3.9880 -3.9344 -3.9344 -2.1603 -2.1603 -1.9806 -1.9806 -0.6877 -0.6877 -0.4290 -0.4290 -0.0878 -0.0878 1.7316 1.7316 3.2394 3.2394 3.5251 3.5251 4.0191 4.0191 4.5523 4.5523 4.8518 4.8518 7.6233 7.6233 9.1213 9.1213 11.3879 11.3879 11.4018 11.4018 k = 0.2711 0.7623 0.6020 ( 4478 PWs) bands (ev): -20.2733 -20.2733 -20.2594 -20.2594 -11.3058 -11.3058 -10.6906 -10.6906 -5.0622 -5.0622 -5.0121 -5.0121 -4.2432 -4.2432 -4.2121 -4.2121 -3.9846 -3.9846 -3.9392 -3.9392 -2.1609 -2.1609 -1.9803 -1.9803 -0.6872 -0.6872 -0.4292 -0.4292 -0.0874 -0.0874 1.7523 1.7523 3.2342 3.2342 3.5083 3.5083 4.0123 4.0123 4.5487 4.5487 4.8500 4.8500 7.5893 7.5893 9.1221 9.1221 11.3968 11.3968 11.4104 11.4104 k = 0.2711 0.7623 0.6020 ( 4478 PWs) bands (ev): -20.2733 -20.2733 -20.2594 -20.2594 -11.3058 -11.3058 -10.6906 -10.6906 -5.0622 -5.0622 -5.0121 -5.0121 -4.2432 -4.2432 -4.2121 -4.2121 -3.9846 -3.9846 -3.9392 -3.9392 -2.1609 -2.1609 -1.9803 -1.9803 -0.6872 -0.6872 -0.4292 -0.4292 -0.0874 -0.0874 1.7523 1.7523 3.2342 3.2342 3.5083 3.5083 4.0123 4.0123 4.5487 4.5487 4.8500 4.8500 7.5893 7.5893 9.1221 9.1221 11.3968 11.3968 11.4104 11.4104 k = 0.2485 0.7580 0.6066 ( 4476 PWs) bands (ev): -20.2726 -20.2726 -20.2600 -20.2600 -11.3056 -11.3056 -10.6911 -10.6911 -5.0616 -5.0616 -5.0130 -5.0130 -4.2426 -4.2426 -4.2122 -4.2122 -3.9837 -3.9837 -3.9406 -3.9406 -2.1611 -2.1611 -1.9802 -1.9802 -0.6871 -0.6871 -0.4291 -0.4291 -0.0873 -0.0873 1.7579 1.7579 3.2314 3.2314 3.5051 3.5051 4.0105 4.0105 4.5481 4.5481 4.8498 4.8498 7.5814 7.5814 9.1215 9.1215 11.3977 11.3977 11.4126 11.4126 k = 0.2259 0.7537 0.6112 ( 4474 PWs) bands (ev): -20.2719 -20.2719 -20.2605 -20.2605 -11.3054 -11.3054 -10.6917 -10.6917 -5.0609 -5.0609 -5.0139 -5.0139 -4.2422 -4.2422 -4.2123 -4.2123 -3.9825 -3.9825 -3.9421 -3.9421 -2.1613 -2.1613 -1.9801 -1.9801 -0.6869 -0.6869 -0.4290 -0.4290 -0.0872 -0.0872 1.7640 1.7640 3.2260 3.2260 3.5040 3.5040 4.0088 4.0088 4.5475 4.5475 4.8497 4.8497 7.5746 7.5746 9.1192 9.1192 11.3980 11.3980 11.4142 11.4142 k = 0.2033 0.7495 0.6159 ( 4484 PWs) bands (ev): -20.2713 -20.2713 -20.2611 -20.2611 -11.3051 -11.3051 -10.6922 -10.6922 -5.0602 -5.0602 -5.0148 -5.0148 -4.2419 -4.2419 -4.2123 -4.2123 -3.9813 -3.9813 -3.9438 -3.9438 -2.1615 -2.1615 -1.9800 -1.9800 -0.6867 -0.6867 -0.4289 -0.4289 -0.0871 -0.0871 1.7704 1.7704 3.2182 3.2182 3.5047 3.5047 4.0070 4.0070 4.5471 4.5471 4.8498 4.8498 7.5690 7.5690 9.1152 9.1152 11.3983 11.3983 11.4149 11.4149 k = 0.1807 0.7452 0.6205 ( 4485 PWs) bands (ev): -20.2706 -20.2706 -20.2616 -20.2616 -11.3048 -11.3048 -10.6927 -10.6927 -5.0594 -5.0594 -5.0158 -5.0158 -4.2417 -4.2417 -4.2123 -4.2123 -3.9799 -3.9799 -3.9455 -3.9455 -2.1618 -2.1618 -1.9799 -1.9799 -0.6865 -0.6865 -0.4286 -0.4286 -0.0870 -0.0870 1.7770 1.7770 3.2087 3.2087 3.5069 3.5069 4.0053 4.0053 4.5468 4.5468 4.8499 4.8499 7.5647 7.5647 9.1100 9.1100 11.3985 11.3985 11.4147 11.4147 k = 0.1582 0.7409 0.6251 ( 4484 PWs) bands (ev): -20.2700 -20.2700 -20.2622 -20.2622 -11.3045 -11.3045 -10.6933 -10.6933 -5.0584 -5.0584 -5.0169 -5.0169 -4.2416 -4.2416 -4.2123 -4.2123 -3.9783 -3.9783 -3.9474 -3.9474 -2.1620 -2.1620 -1.9798 -1.9798 -0.6862 -0.6862 -0.4283 -0.4283 -0.0869 -0.0869 1.7835 1.7835 3.1981 3.1981 3.5102 3.5102 4.0037 4.0037 4.5465 4.5465 4.8501 4.8501 7.5615 7.5615 9.1038 9.1038 11.3987 11.3987 11.4138 11.4138 k = 0.1356 0.7366 0.6297 ( 4478 PWs) bands (ev): -20.2694 -20.2694 -20.2627 -20.2627 -11.3042 -11.3042 -10.6938 -10.6938 -5.0574 -5.0574 -5.0180 -5.0180 -4.2414 -4.2414 -4.2124 -4.2124 -3.9766 -3.9766 -3.9494 -3.9494 -2.1623 -2.1623 -1.9796 -1.9796 -0.6860 -0.6860 -0.4281 -0.4281 -0.0868 -0.0868 1.7897 1.7897 3.1873 3.1873 3.5141 3.5141 4.0022 4.0022 4.5463 4.5463 4.8504 4.8504 7.5593 7.5593 9.0971 9.0971 11.3990 11.3990 11.4124 11.4124 k = 0.1130 0.7323 0.6344 ( 4481 PWs) bands (ev): -20.2688 -20.2688 -20.2632 -20.2632 -11.3040 -11.3040 -10.6942 -10.6942 -5.0564 -5.0564 -5.0191 -5.0191 -4.2413 -4.2413 -4.2125 -4.2125 -3.9749 -3.9749 -3.9515 -3.9515 -2.1625 -2.1625 -1.9795 -1.9795 -0.6857 -0.6857 -0.4278 -0.4278 -0.0867 -0.0867 1.7955 1.7955 3.1768 3.1768 3.5180 3.5180 4.0009 4.0009 4.5461 4.5461 4.8506 4.8506 7.5579 7.5579 9.0904 9.0904 11.3992 11.3992 11.4107 11.4107 k = 0.0904 0.7280 0.6390 ( 4486 PWs) bands (ev): -20.2683 -20.2683 -20.2637 -20.2637 -11.3037 -11.3037 -10.6946 -10.6946 -5.0554 -5.0554 -5.0202 -5.0202 -4.2412 -4.2412 -4.2126 -4.2126 -3.9730 -3.9730 -3.9536 -3.9536 -2.1627 -2.1627 -1.9794 -1.9794 -0.6855 -0.6855 -0.4275 -0.4275 -0.0866 -0.0866 1.8006 1.8006 3.1673 3.1673 3.5218 3.5218 3.9997 3.9997 4.5460 4.5460 4.8509 4.8509 7.5572 7.5572 9.0841 9.0841 11.3995 11.3995 11.4090 11.4090 k = 0.0678 0.7238 0.6436 ( 4490 PWs) bands (ev): -20.2678 -20.2678 -20.2642 -20.2642 -11.3035 -11.3035 -10.6949 -10.6949 -5.0545 -5.0545 -5.0212 -5.0212 -4.2411 -4.2411 -4.2127 -4.2127 -3.9711 -3.9711 -3.9556 -3.9556 -2.1629 -2.1629 -1.9794 -1.9794 -0.6853 -0.6853 -0.4273 -0.4273 -0.0865 -0.0865 1.8048 1.8048 3.1593 3.1593 3.5250 3.5250 3.9988 3.9988 4.5459 4.5459 4.8511 4.8511 7.5569 7.5569 9.0787 9.0787 11.3998 11.3998 11.4074 11.4074 k = 0.0452 0.7195 0.6483 ( 4486 PWs) bands (ev): -20.2673 -20.2673 -20.2646 -20.2646 -11.3034 -11.3034 -10.6951 -10.6951 -5.0537 -5.0537 -5.0219 -5.0219 -4.2410 -4.2410 -4.2128 -4.2128 -3.9693 -3.9693 -3.9576 -3.9576 -2.1630 -2.1630 -1.9793 -1.9793 -0.6852 -0.6852 -0.4271 -0.4271 -0.0865 -0.0865 1.8079 1.8079 3.1533 3.1533 3.5274 3.5274 3.9982 3.9982 4.5458 4.5458 4.8513 4.8513 7.5568 7.5568 9.0746 9.0746 11.4000 11.4000 11.4061 11.4061 k = 0.0226 0.7152 0.6529 ( 4487 PWs) bands (ev): -20.2670 -20.2670 -20.2650 -20.2650 -11.3033 -11.3033 -10.6953 -10.6953 -5.0532 -5.0532 -5.0224 -5.0224 -4.2410 -4.2410 -4.2129 -4.2129 -3.9678 -3.9678 -3.9592 -3.9592 -2.1630 -2.1630 -1.9793 -1.9793 -0.6851 -0.6851 -0.4270 -0.4270 -0.0864 -0.0864 1.8099 1.8099 3.1496 3.1496 3.5289 3.5289 3.9978 3.9978 4.5457 4.5457 4.8514 4.8514 7.5568 7.5568 9.0720 9.0720 11.4001 11.4001 11.4052 11.4052 k = 0.0000 0.7109 0.6575 ( 4488 PWs) bands (ev): -20.2668 -20.2668 -20.2651 -20.2651 -11.3032 -11.3032 -10.6953 -10.6953 -5.0531 -5.0531 -5.0226 -5.0226 -4.2410 -4.2410 -4.2129 -4.2129 -3.9672 -3.9672 -3.9598 -3.9598 -2.1631 -2.1631 -1.9793 -1.9793 -0.6851 -0.6851 -0.4269 -0.4269 -0.0864 -0.0864 1.8105 1.8105 3.1483 3.1483 3.5295 3.5295 3.9976 3.9976 4.5457 4.5457 4.8514 4.8514 7.5569 7.5569 9.0711 9.0711 11.4002 11.4002 11.4049 11.4049 k = 0.0000 0.7109 0.6575 ( 4488 PWs) bands (ev): -20.2668 -20.2668 -20.2651 -20.2651 -11.3032 -11.3032 -10.6953 -10.6953 -5.0531 -5.0531 -5.0226 -5.0226 -4.2410 -4.2410 -4.2129 -4.2129 -3.9672 -3.9672 -3.9598 -3.9598 -2.1631 -2.1631 -1.9793 -1.9793 -0.6851 -0.6851 -0.4269 -0.4269 -0.0864 -0.0864 1.8105 1.8105 3.1483 3.1483 3.5295 3.5295 3.9976 3.9976 4.5457 4.5457 4.8514 4.8514 7.5569 7.5569 9.0711 9.0711 11.4002 11.4002 11.4049 11.4049 k = 0.0066 0.6949 0.6748 ( 4486 PWs) bands (ev): -20.2668 -20.2668 -20.2651 -20.2651 -11.3032 -11.3032 -10.6952 -10.6952 -5.0532 -5.0532 -5.0228 -5.0228 -4.2424 -4.2424 -4.2122 -4.2122 -3.9708 -3.9708 -3.9572 -3.9572 -2.1630 -2.1630 -1.9792 -1.9792 -0.6851 -0.6851 -0.4269 -0.4269 -0.0863 -0.0863 1.8112 1.8112 3.1488 3.1488 3.5302 3.5302 3.9979 3.9979 4.5467 4.5467 4.8518 4.8518 7.5579 7.5579 9.0706 9.0706 11.3980 11.3980 11.4054 11.4054 k = 0.0132 0.6789 0.6921 ( 4490 PWs) bands (ev): -20.2667 -20.2667 -20.2650 -20.2650 -11.3029 -11.3029 -10.6949 -10.6949 -5.0537 -5.0537 -5.0234 -5.0234 -4.2463 -4.2463 -4.2104 -4.2104 -3.9773 -3.9773 -3.9534 -3.9534 -2.1628 -2.1628 -1.9789 -1.9789 -0.6851 -0.6851 -0.4267 -0.4267 -0.0860 -0.0860 1.8135 1.8135 3.1501 3.1501 3.5323 3.5323 3.9987 3.9987 4.5495 4.5495 4.8531 4.8531 7.5609 7.5609 9.0692 9.0692 11.3926 11.3926 11.4053 11.4053 k = 0.0197 0.6629 0.7094 ( 4486 PWs) bands (ev): -20.2665 -20.2665 -20.2648 -20.2648 -11.3024 -11.3024 -10.6943 -10.6943 -5.0545 -5.0545 -5.0244 -5.0244 -4.2518 -4.2518 -4.2083 -4.2083 -3.9851 -3.9851 -3.9503 -3.9503 -2.1626 -2.1626 -1.9785 -1.9785 -0.6851 -0.6851 -0.4264 -0.4264 -0.0854 -0.0854 1.8171 1.8171 3.1523 3.1523 3.5358 3.5358 4.0000 4.0000 4.5542 4.5542 4.8552 4.8552 7.5660 7.5660 9.0667 9.0667 11.3844 11.3844 11.4041 11.4041 k = 0.0263 0.6469 0.7267 ( 4486 PWs) bands (ev): -20.2663 -20.2663 -20.2646 -20.2646 -11.3018 -11.3018 -10.6936 -10.6936 -5.0557 -5.0557 -5.0257 -5.0257 -4.2586 -4.2586 -4.2064 -4.2064 -3.9938 -3.9938 -3.9481 -3.9481 -2.1622 -2.1622 -1.9779 -1.9779 -0.6850 -0.6850 -0.4259 -0.4259 -0.0846 -0.0846 1.8223 1.8223 3.1552 3.1552 3.5407 3.5407 4.0018 4.0018 4.5608 4.5608 4.8581 4.8581 7.5730 7.5730 9.0633 9.0633 11.3728 11.3728 11.4015 11.4015 k = 0.0329 0.6309 0.7440 ( 4490 PWs) bands (ev): -20.2660 -20.2660 -20.2643 -20.2643 -11.3009 -11.3009 -10.6926 -10.6926 -5.0571 -5.0571 -5.0275 -5.0275 -4.2663 -4.2663 -4.2048 -4.2048 -4.0032 -4.0032 -3.9469 -3.9469 -2.1617 -2.1617 -1.9772 -1.9772 -0.6850 -0.6850 -0.4253 -0.4253 -0.0836 -0.0836 1.8289 1.8289 3.1589 3.1589 3.5470 3.5470 4.0041 4.0041 4.5691 4.5691 4.8618 4.8618 7.5821 7.5821 9.0587 9.0587 11.3569 11.3569 11.3976 11.3976 k = 0.0395 0.6149 0.7613 ( 4488 PWs) bands (ev): -20.2656 -20.2656 -20.2639 -20.2639 -11.2999 -11.2999 -10.6914 -10.6914 -5.0589 -5.0589 -5.0296 -5.0296 -4.2746 -4.2746 -4.2038 -4.2038 -4.0134 -4.0134 -3.9465 -3.9465 -2.1611 -2.1611 -1.9763 -1.9763 -0.6850 -0.6850 -0.4247 -0.4247 -0.0824 -0.0824 1.8370 1.8370 3.1632 3.1632 3.5548 3.5548 4.0068 4.0068 4.5791 4.5791 4.8663 4.8663 7.5930 7.5930 9.0532 9.0532 11.3358 11.3358 11.3922 11.3922 k = 0.0461 0.5989 0.7787 ( 4480 PWs) bands (ev): -20.2652 -20.2652 -20.2635 -20.2635 -11.2988 -11.2988 -10.6900 -10.6900 -5.0610 -5.0610 -5.0322 -5.0322 -4.2835 -4.2835 -4.2033 -4.2033 -4.0242 -4.0242 -3.9472 -3.9472 -2.1605 -2.1605 -1.9753 -1.9753 -0.6849 -0.6849 -0.4239 -0.4239 -0.0810 -0.0810 1.8465 1.8465 3.1681 3.1681 3.5639 3.5639 4.0100 4.0100 4.5908 4.5908 4.8715 4.8715 7.6059 7.6059 9.0465 9.0465 11.3083 11.3083 11.3852 11.3852 k = 0.0526 0.5829 0.7960 ( 4482 PWs) bands (ev): -20.2648 -20.2648 -20.2631 -20.2631 -11.2975 -11.2975 -10.6884 -10.6884 -5.0635 -5.0635 -5.0351 -5.0351 -4.2929 -4.2929 -4.2035 -4.2035 -4.0355 -4.0355 -3.9487 -3.9487 -2.1598 -2.1598 -1.9741 -1.9741 -0.6849 -0.6849 -0.4231 -0.4231 -0.0793 -0.0793 1.8575 1.8575 3.1733 3.1733 3.5745 3.5745 4.0134 4.0134 4.6039 4.6039 4.8775 4.8775 7.6205 7.6205 9.0387 9.0387 11.2733 11.2733 11.3766 11.3766 k = 0.0592 0.5669 0.8133 ( 4484 PWs) bands (ev): -20.2643 -20.2643 -20.2625 -20.2625 -11.2960 -11.2960 -10.6867 -10.6867 -5.0664 -5.0664 -5.0385 -5.0385 -4.3025 -4.3025 -4.2044 -4.2044 -4.0473 -4.0473 -3.9512 -3.9512 -2.1590 -2.1590 -1.9729 -1.9729 -0.6849 -0.6849 -0.4223 -0.4223 -0.0774 -0.0774 1.8699 1.8699 3.1789 3.1789 3.5865 3.5865 4.0172 4.0172 4.6185 4.6185 4.8841 4.8841 7.6370 7.6370 9.0297 9.0297 11.2300 11.2300 11.3663 11.3663 k = 0.0658 0.5509 0.8306 ( 4486 PWs) bands (ev): -20.2637 -20.2637 -20.2620 -20.2620 -11.2944 -11.2944 -10.6848 -10.6848 -5.0695 -5.0695 -5.0422 -5.0422 -4.3124 -4.3124 -4.2058 -4.2058 -4.0594 -4.0594 -3.9545 -3.9545 -2.1581 -2.1581 -1.9715 -1.9715 -0.6849 -0.6849 -0.4214 -0.4214 -0.0752 -0.0752 1.8838 1.8838 3.1847 3.1847 3.5998 3.5998 4.0212 4.0212 4.6344 4.6344 4.8913 4.8913 7.6551 7.6551 9.0195 9.0195 11.1777 11.1777 11.3542 11.3542 k = 0.0724 0.5349 0.8479 ( 4482 PWs) bands (ev): -20.2631 -20.2631 -20.2614 -20.2614 -11.2926 -11.2926 -10.6827 -10.6827 -5.0731 -5.0731 -5.0463 -5.0463 -4.3224 -4.3224 -4.2079 -4.2079 -4.0717 -4.0717 -3.9585 -3.9585 -2.1572 -2.1572 -1.9700 -1.9700 -0.6848 -0.6848 -0.4204 -0.4204 -0.0729 -0.0729 1.8990 1.8990 3.1907 3.1907 3.6144 3.6144 4.0254 4.0254 4.6514 4.6514 4.8991 4.8991 7.6749 7.6749 9.0079 9.0079 11.1166 11.1166 11.3403 11.3403 k = 0.0789 0.5189 0.8652 ( 4474 PWs) bands (ev): -20.2624 -20.2624 -20.2607 -20.2607 -11.2908 -11.2908 -10.6805 -10.6805 -5.0769 -5.0769 -5.0508 -5.0508 -4.3324 -4.3324 -4.2107 -4.2107 -4.0841 -4.0841 -3.9634 -3.9634 -2.1563 -2.1563 -1.9685 -1.9685 -0.6848 -0.6848 -0.4195 -0.4195 -0.0703 -0.0703 1.9156 1.9156 3.1966 3.1966 3.6302 3.6302 4.0296 4.0296 4.6694 4.6694 4.9074 4.9074 7.6962 7.6962 8.9950 8.9950 11.0474 11.0474 11.3246 11.3246 k = 0.0855 0.5029 0.8825 ( 4470 PWs) bands (ev): -20.2617 -20.2617 -20.2600 -20.2600 -11.2888 -11.2888 -10.6781 -10.6781 -5.0811 -5.0811 -5.0557 -5.0557 -4.3424 -4.3424 -4.2140 -4.2140 -4.0965 -4.0965 -3.9690 -3.9690 -2.1553 -2.1553 -1.9669 -1.9669 -0.6848 -0.6848 -0.4186 -0.4186 -0.0676 -0.0676 1.9335 1.9335 3.2026 3.2026 3.6472 3.6472 4.0339 4.0339 4.6884 4.6884 4.9162 4.9162 7.7189 7.7189 8.9806 8.9806 10.9713 10.9713 11.3072 11.3072 k = 0.0921 0.4869 0.8998 ( 4472 PWs) bands (ev): -20.2610 -20.2610 -20.2593 -20.2593 -11.2868 -11.2868 -10.6757 -10.6757 -5.0857 -5.0857 -5.0609 -5.0609 -4.3522 -4.3522 -4.2181 -4.2181 -4.1086 -4.1086 -3.9752 -3.9752 -2.1544 -2.1544 -1.9653 -1.9653 -0.6849 -0.6849 -0.4177 -0.4177 -0.0646 -0.0646 1.9526 1.9526 3.2084 3.2084 3.6652 3.6652 4.0382 4.0382 4.7080 4.7080 4.9254 4.9254 7.7429 7.7429 8.9647 8.9647 10.8899 10.8899 11.2881 11.2881 k = 0.0987 0.4709 0.9171 ( 4472 PWs) bands (ev): -20.2603 -20.2603 -20.2585 -20.2585 -11.2846 -11.2846 -10.6731 -10.6731 -5.0905 -5.0905 -5.0665 -5.0665 -4.3618 -4.3618 -4.2228 -4.2228 -4.1204 -4.1204 -3.9820 -3.9820 -2.1534 -2.1534 -1.9636 -1.9636 -0.6849 -0.6849 -0.4169 -0.4169 -0.0615 -0.0615 1.9731 1.9731 3.2141 3.2141 3.6840 3.6840 4.0423 4.0423 4.7283 4.7283 4.9349 4.9349 7.7681 7.7681 8.9472 8.9472 10.8048 10.8048 11.2675 11.2675 k = 0.1053 0.4549 0.9344 ( 4468 PWs) bands (ev): -20.2595 -20.2595 -20.2578 -20.2578 -11.2824 -11.2824 -10.6705 -10.6705 -5.0957 -5.0957 -5.0724 -5.0724 -4.3710 -4.3710 -4.2283 -4.2283 -4.1317 -4.1317 -3.9893 -3.9893 -2.1525 -2.1525 -1.9619 -1.9619 -0.6849 -0.6849 -0.4161 -0.4161 -0.0582 -0.0582 1.9946 1.9946 3.2196 3.2196 3.7036 3.7036 4.0462 4.0462 4.7489 4.7489 4.9448 4.9448 7.7943 7.7943 8.9281 8.9281 10.7177 10.7177 11.2458 11.2458 k = 0.1118 0.4389 0.9517 ( 4466 PWs) bands (ev): -20.2587 -20.2587 -20.2570 -20.2570 -11.2802 -11.2802 -10.6678 -10.6678 -5.1011 -5.1011 -5.0786 -5.0786 -4.3799 -4.3799 -4.2345 -4.2345 -4.1423 -4.1423 -3.9971 -3.9971 -2.1515 -2.1515 -1.9602 -1.9602 -0.6850 -0.6850 -0.4154 -0.4154 -0.0548 -0.0548 2.0173 2.0173 3.2248 3.2248 3.7237 3.7237 4.0498 4.0498 4.7698 4.7698 4.9549 4.9549 7.8212 7.8212 8.9074 8.9074 10.6301 10.6301 11.2230 11.2230 k = 0.1184 0.4228 0.9690 ( 4462 PWs) bands (ev): -20.2579 -20.2579 -20.2562 -20.2562 -11.2779 -11.2779 -10.6651 -10.6651 -5.1068 -5.1068 -5.0850 -5.0850 -4.3884 -4.3884 -4.2416 -4.2416 -4.1521 -4.1521 -4.0054 -4.0054 -2.1506 -2.1506 -1.9584 -1.9584 -0.6851 -0.6851 -0.4147 -0.4147 -0.0513 -0.0513 2.0410 2.0410 3.2298 3.2298 3.7443 3.7443 4.0530 4.0530 4.7908 4.7908 4.9651 4.9651 7.8489 7.8489 8.8852 8.8852 10.5435 10.5435 11.1995 11.1995 k = 0.1250 0.4068 0.9863 ( 4452 PWs) bands (ev): -20.2571 -20.2571 -20.2554 -20.2554 -11.2756 -11.2756 -10.6623 -10.6623 -5.1127 -5.1127 -5.0917 -5.0917 -4.3963 -4.3963 -4.2494 -4.2494 -4.1609 -4.1609 -4.0139 -4.0139 -2.1497 -2.1497 -1.9567 -1.9567 -0.6852 -0.6852 -0.4141 -0.4141 -0.0477 -0.0477 2.0656 2.0656 3.2346 3.2346 3.7651 3.7651 4.0558 4.0558 4.8118 4.8118 4.9755 4.9755 7.8769 7.8769 8.8614 8.8614 10.4589 10.4589 11.1756 11.1756 k = 0.1316 0.3908 1.0036 ( 4458 PWs) bands (ev): -20.2563 -20.2563 -20.2546 -20.2546 -11.2733 -11.2733 -10.6596 -10.6596 -5.1187 -5.1187 -5.0986 -5.0986 -4.4037 -4.4037 -4.2580 -4.2580 -4.1686 -4.1686 -4.0228 -4.0228 -2.1488 -2.1488 -1.9551 -1.9551 -0.6853 -0.6853 -0.4136 -0.4136 -0.0441 -0.0441 2.0909 2.0909 3.2391 3.2391 3.7859 3.7859 4.0582 4.0582 4.8325 4.8325 4.9860 4.9860 7.9050 7.9050 8.8362 8.8362 10.3773 10.3773 11.1516 11.1516 k = 0.1382 0.3748 1.0209 ( 4454 PWs) bands (ev): -20.2555 -20.2555 -20.2538 -20.2538 -11.2710 -11.2710 -10.6568 -10.6568 -5.1248 -5.1248 -5.1056 -5.1056 -4.4104 -4.4104 -4.2672 -4.2672 -4.1753 -4.1753 -4.0319 -4.0319 -2.1480 -2.1480 -1.9534 -1.9534 -0.6854 -0.6854 -0.4131 -0.4131 -0.0404 -0.0404 2.1169 2.1169 3.2433 3.2433 3.8067 3.8067 4.0600 4.0600 4.8529 4.8529 4.9964 4.9964 7.9330 7.9330 8.8098 8.8098 10.2995 10.2995 11.1277 11.1277 k = 0.1447 0.3588 1.0382 ( 4458 PWs) bands (ev): -20.2547 -20.2547 -20.2530 -20.2530 -11.2687 -11.2687 -10.6541 -10.6541 -5.1311 -5.1311 -5.1126 -5.1126 -4.4165 -4.4165 -4.2770 -4.2770 -4.1810 -4.1810 -4.0412 -4.0412 -2.1472 -2.1472 -1.9518 -1.9518 -0.6855 -0.6855 -0.4128 -0.4128 -0.0367 -0.0367 2.1434 2.1434 3.2472 3.2472 3.8271 3.8271 4.0613 4.0613 4.8727 4.8727 5.0068 5.0068 7.9606 7.9606 8.7824 8.7824 10.2261 10.2261 11.1044 11.1044 k = 0.1513 0.3428 1.0555 ( 4458 PWs) bands (ev): -20.2540 -20.2540 -20.2522 -20.2522 -11.2665 -11.2665 -10.6514 -10.6514 -5.1373 -5.1373 -5.1197 -5.1197 -4.4220 -4.4220 -4.2872 -4.2872 -4.1857 -4.1857 -4.0505 -4.0505 -2.1464 -2.1464 -1.9503 -1.9503 -0.6856 -0.6856 -0.4125 -0.4125 -0.0330 -0.0330 2.1702 2.1702 3.2508 3.2508 3.8471 3.8471 4.0621 4.0621 4.8919 4.8919 5.0171 5.0171 7.9873 7.9873 8.7546 8.7546 10.1575 10.1575 11.0817 11.0817 k = 0.1579 0.3268 1.0728 ( 4462 PWs) bands (ev): -20.2532 -20.2532 -20.2515 -20.2515 -11.2644 -11.2644 -10.6489 -10.6489 -5.1435 -5.1435 -5.1268 -5.1268 -4.4267 -4.4267 -4.2977 -4.2977 -4.1896 -4.1896 -4.0599 -4.0599 -2.1457 -2.1457 -1.9488 -1.9488 -0.6858 -0.6858 -0.4122 -0.4122 -0.0295 -0.0295 2.1971 2.1971 3.2542 3.2542 3.8664 3.8664 4.0623 4.0623 4.9102 4.9102 5.0273 5.0273 8.0128 8.0128 8.7268 8.7268 10.0940 10.0940 11.0601 11.0601 k = 0.1645 0.3108 1.0901 ( 4468 PWs) bands (ev): -20.2525 -20.2525 -20.2508 -20.2508 -11.2623 -11.2623 -10.6463 -10.6463 -5.1495 -5.1495 -5.1338 -5.1338 -4.4307 -4.4307 -4.3082 -4.3082 -4.1925 -4.1925 -4.0694 -4.0694 -2.1451 -2.1451 -1.9475 -1.9475 -0.6859 -0.6859 -0.4121 -0.4121 -0.0260 -0.0260 2.2239 2.2239 3.2572 3.2572 3.8849 3.8849 4.0619 4.0619 4.9277 4.9277 5.0372 5.0372 8.0365 8.0365 8.6996 8.6996 10.0358 10.0358 11.0396 11.0396 k = 0.1711 0.2948 1.1074 ( 4466 PWs) bands (ev): -20.2518 -20.2518 -20.2501 -20.2501 -11.2603 -11.2603 -10.6440 -10.6440 -5.1555 -5.1555 -5.1406 -5.1406 -4.4340 -4.4340 -4.3187 -4.3187 -4.1948 -4.1948 -4.0787 -4.0787 -2.1445 -2.1445 -1.9461 -1.9461 -0.6861 -0.6861 -0.4119 -0.4119 -0.0226 -0.0226 2.2504 2.2504 3.2600 3.2600 3.9024 3.9024 4.0612 4.0612 4.9441 4.9441 5.0469 5.0469 8.0581 8.0581 8.6736 8.6736 9.9829 9.9829 11.0206 11.0206 k = 0.1776 0.2788 1.1247 ( 4462 PWs) bands (ev): -20.2511 -20.2511 -20.2494 -20.2494 -11.2584 -11.2584 -10.6417 -10.6417 -5.1611 -5.1611 -5.1471 -5.1471 -4.4366 -4.4366 -4.3291 -4.3291 -4.1963 -4.1963 -4.0880 -4.0880 -2.1439 -2.1439 -1.9449 -1.9449 -0.6862 -0.6862 -0.4119 -0.4119 -0.0194 -0.0194 2.2764 2.2764 3.2625 3.2625 3.9188 3.9188 4.0601 4.0601 4.9593 4.9593 5.0563 5.0563 8.0770 8.0770 8.6496 8.6496 9.9352 9.9352 11.0032 11.0032 k = 0.1842 0.2628 1.1420 ( 4462 PWs) bands (ev): -20.2505 -20.2505 -20.2488 -20.2488 -11.2566 -11.2566 -10.6395 -10.6395 -5.1666 -5.1666 -5.1534 -5.1534 -4.4385 -4.4385 -4.3393 -4.3393 -4.1971 -4.1971 -4.0971 -4.0971 -2.1434 -2.1434 -1.9438 -1.9438 -0.6864 -0.6864 -0.4118 -0.4118 -0.0164 -0.0164 2.3015 2.3015 3.2647 3.2647 3.9338 3.9338 4.0587 4.0587 4.9733 4.9733 5.0652 5.0652 8.0928 8.0928 8.6282 8.6282 9.8925 9.8925 10.9874 10.9874 k = 0.1908 0.2468 1.1593 ( 4456 PWs) bands (ev): -20.2500 -20.2500 -20.2482 -20.2482 -11.2550 -11.2550 -10.6376 -10.6376 -5.1716 -5.1716 -5.1593 -5.1593 -4.4396 -4.4396 -4.3492 -4.3492 -4.1972 -4.1972 -4.1060 -4.1060 -2.1430 -2.1430 -1.9427 -1.9427 -0.6865 -0.6865 -0.4118 -0.4118 -0.0135 -0.0135 2.3254 2.3254 3.2667 3.2667 3.9472 3.9472 4.0573 4.0573 4.9860 4.9860 5.0737 5.0737 8.1051 8.1051 8.6101 8.6101 9.8548 9.8548 10.9734 10.9734 k = 0.1974 0.2308 1.1766 ( 4462 PWs) bands (ev): -20.2494 -20.2494 -20.2477 -20.2477 -11.2535 -11.2535 -10.6357 -10.6357 -5.1763 -5.1763 -5.1647 -5.1647 -4.4400 -4.4400 -4.3588 -4.3588 -4.1967 -4.1967 -4.1147 -4.1147 -2.1426 -2.1426 -1.9418 -1.9418 -0.6866 -0.6866 -0.4118 -0.4118 -0.0109 -0.0109 2.3480 2.3480 3.2684 3.2684 3.9590 3.9590 4.0560 4.0560 4.9974 4.9974 5.0817 5.0817 8.1139 8.1139 8.5956 8.5956 9.8217 9.8217 10.9611 10.9611 k = 0.2039 0.2148 1.1939 ( 4458 PWs) bands (ev): -20.2490 -20.2490 -20.2472 -20.2472 -11.2521 -11.2521 -10.6341 -10.6341 -5.1806 -5.1806 -5.1697 -5.1697 -4.4398 -4.4398 -4.3679 -4.3679 -4.1956 -4.1956 -4.1231 -4.1231 -2.1422 -2.1422 -1.9409 -1.9409 -0.6867 -0.6867 -0.4119 -0.4119 -0.0086 -0.0086 2.3688 2.3688 3.2699 3.2699 3.9689 3.9689 4.0551 4.0551 5.0074 5.0074 5.0890 5.0890 8.1194 8.1194 8.5848 8.5848 9.7932 9.7932 10.9507 10.9507 k = 0.2105 0.1988 1.2112 ( 4456 PWs) bands (ev): -20.2486 -20.2486 -20.2468 -20.2468 -11.2509 -11.2509 -10.6327 -10.6327 -5.1844 -5.1844 -5.1742 -5.1742 -4.4388 -4.4388 -4.3767 -4.3767 -4.1938 -4.1938 -4.1312 -4.1312 -2.1419 -2.1419 -1.9402 -1.9402 -0.6869 -0.6869 -0.4119 -0.4119 -0.0065 -0.0065 2.3876 2.3876 3.2711 3.2711 3.9769 3.9769 4.0547 4.0547 5.0160 5.0160 5.0956 5.0956 8.1218 8.1218 8.5773 8.5773 9.7689 9.7689 10.9420 10.9420 k = 0.2171 0.1828 1.2285 ( 4458 PWs) bands (ev): -20.2482 -20.2482 -20.2465 -20.2465 -11.2499 -11.2499 -10.6314 -10.6314 -5.1876 -5.1876 -5.1780 -5.1780 -4.4372 -4.4372 -4.3849 -4.3849 -4.1915 -4.1915 -4.1389 -4.1389 -2.1416 -2.1416 -1.9396 -1.9396 -0.6869 -0.6869 -0.4120 -0.4120 -0.0047 -0.0047 2.4041 2.4041 3.2721 3.2721 3.9830 3.9830 4.0548 4.0548 5.0232 5.0232 5.1014 5.1014 8.1219 8.1219 8.5727 8.5727 9.7487 9.7487 10.9350 10.9350 k = 0.2237 0.1668 1.2458 ( 4448 PWs) bands (ev): -20.2479 -20.2479 -20.2462 -20.2462 -11.2490 -11.2490 -10.6304 -10.6304 -5.1903 -5.1903 -5.1813 -5.1813 -4.4349 -4.4349 -4.3926 -4.3926 -4.1886 -4.1886 -4.1463 -4.1463 -2.1414 -2.1414 -1.9390 -1.9390 -0.6870 -0.6870 -0.4120 -0.4120 -0.0033 -0.0033 2.4180 2.4180 3.2729 3.2729 3.9872 3.9872 4.0554 4.0554 5.0291 5.0291 5.1062 5.1062 8.1206 8.1206 8.5703 8.5703 9.7324 9.7324 10.9296 10.9296 k = 0.2303 0.1508 1.2631 ( 4444 PWs) bands (ev): -20.2477 -20.2477 -20.2459 -20.2459 -11.2483 -11.2483 -10.6296 -10.6296 -5.1924 -5.1924 -5.1838 -5.1838 -4.4320 -4.4320 -4.3997 -4.3997 -4.1851 -4.1851 -4.1532 -4.1532 -2.1413 -2.1413 -1.9386 -1.9386 -0.6871 -0.6871 -0.4121 -0.4121 -0.0021 -0.0021 2.4291 2.4291 3.2735 3.2735 3.9900 3.9900 4.0563 4.0563 5.0337 5.0337 5.1101 5.1101 8.1185 8.1185 8.5694 8.5694 9.7199 9.7199 10.9255 10.9255 k = 0.2368 0.1348 1.2805 ( 4442 PWs) bands (ev): -20.2475 -20.2475 -20.2458 -20.2458 -11.2479 -11.2479 -10.6290 -10.6290 -5.1940 -5.1940 -5.1857 -5.1857 -4.4285 -4.4285 -4.4062 -4.4062 -4.1811 -4.1811 -4.1597 -4.1597 -2.1411 -2.1411 -1.9383 -1.9383 -0.6871 -0.6871 -0.4121 -0.4121 -0.0013 -0.0013 2.4372 2.4372 3.2739 3.2739 3.9916 3.9916 4.0573 4.0573 5.0369 5.0369 5.1129 5.1129 8.1165 8.1165 8.5692 8.5692 9.7110 9.7110 10.9228 10.9228 k = 0.2434 0.1188 1.2978 ( 4444 PWs) bands (ev): -20.2474 -20.2474 -20.2457 -20.2457 -11.2476 -11.2476 -10.6287 -10.6287 -5.1949 -5.1949 -5.1868 -5.1868 -4.4248 -4.4248 -4.4117 -4.4117 -4.1766 -4.1766 -4.1657 -4.1657 -2.1411 -2.1411 -1.9382 -1.9382 -0.6872 -0.6872 -0.4121 -0.4121 -0.0008 -0.0008 2.4421 2.4421 3.2742 3.2742 3.9925 3.9925 4.0579 4.0579 5.0389 5.0389 5.1146 5.1146 8.1151 8.1151 8.5694 8.5694 9.7057 9.7057 10.9212 10.9212 k = 0.2500 0.1028 1.3151 ( 4448 PWs) bands (ev): -20.2474 -20.2474 -20.2456 -20.2456 -11.2475 -11.2475 -10.6285 -10.6285 -5.1952 -5.1952 -5.1872 -5.1872 -4.4225 -4.4225 -4.4147 -4.4147 -4.1726 -4.1726 -4.1702 -4.1702 -2.1410 -2.1410 -1.9381 -1.9381 -0.6872 -0.6872 -0.4121 -0.4121 -0.0006 -0.0006 2.4438 2.4438 3.2743 3.2743 3.9927 3.9927 4.0582 4.0582 5.0395 5.0395 5.1152 5.1152 8.1146 8.1146 8.5694 8.5694 9.7039 9.7039 10.9206 10.9206 k = 0.2500 0.1028 1.3151 ( 4448 PWs) bands (ev): -20.2474 -20.2474 -20.2456 -20.2456 -11.2475 -11.2475 -10.6285 -10.6285 -5.1952 -5.1952 -5.1872 -5.1872 -4.4225 -4.4225 -4.4147 -4.4147 -4.1726 -4.1726 -4.1702 -4.1702 -2.1410 -2.1410 -1.9381 -1.9381 -0.6872 -0.6872 -0.4121 -0.4121 -0.0006 -0.0006 2.4438 2.4438 3.2743 3.2743 3.9927 3.9927 4.0582 4.0582 5.0395 5.0395 5.1152 5.1152 8.1146 8.1146 8.5694 8.5694 9.7039 9.7039 10.9206 10.9206 k = 0.2708 0.1113 1.3058 ( 4448 PWs) bands (ev): -20.2474 -20.2474 -20.2456 -20.2456 -11.2475 -11.2475 -10.6286 -10.6286 -5.1954 -5.1954 -5.1868 -5.1868 -4.4241 -4.4241 -4.4130 -4.4130 -4.1761 -4.1761 -4.1666 -4.1666 -2.1412 -2.1412 -1.9381 -1.9381 -0.6872 -0.6872 -0.4121 -0.4121 -0.0006 -0.0006 2.4435 2.4435 3.2743 3.2743 3.9916 3.9916 4.0594 4.0594 5.0390 5.0390 5.1154 5.1154 8.1135 8.1135 8.5711 8.5711 9.7020 9.7020 10.9250 10.9250 k = 0.2917 0.1199 1.2965 ( 4450 PWs) bands (ev): -20.2474 -20.2474 -20.2457 -20.2457 -11.2475 -11.2475 -10.6286 -10.6286 -5.1961 -5.1961 -5.1859 -5.1859 -4.4272 -4.4272 -4.4096 -4.4096 -4.1804 -4.1804 -4.1619 -4.1619 -2.1415 -2.1415 -1.9379 -1.9379 -0.6873 -0.6873 -0.4120 -0.4120 -0.0006 -0.0006 2.4427 2.4427 3.2746 3.2746 3.9884 3.9884 4.0627 4.0627 5.0377 5.0377 5.1159 5.1159 8.1105 8.1105 8.5760 8.5760 9.6963 9.6963 10.9380 10.9380 k = 0.3125 0.1285 1.2873 ( 4452 PWs) bands (ev): -20.2474 -20.2474 -20.2457 -20.2457 -11.2476 -11.2476 -10.6287 -10.6287 -5.1968 -5.1968 -5.1848 -5.1848 -4.4304 -4.4304 -4.4060 -4.4060 -4.1845 -4.1845 -4.1573 -4.1573 -2.1419 -2.1419 -1.9377 -1.9377 -0.6875 -0.6875 -0.4120 -0.4120 -0.0006 -0.0006 2.4413 2.4413 3.2749 3.2749 3.9837 3.9837 4.0676 4.0676 5.0356 5.0356 5.1166 5.1166 8.1059 8.1059 8.5836 8.5836 9.6874 9.6874 10.9587 10.9587 k = 0.3333 0.1370 1.2780 ( 4462 PWs) bands (ev): -20.2474 -20.2474 -20.2458 -20.2458 -11.2477 -11.2477 -10.6288 -10.6288 -5.1974 -5.1974 -5.1835 -5.1835 -4.4335 -4.4335 -4.4024 -4.4024 -4.1882 -4.1882 -4.1527 -4.1527 -2.1426 -2.1426 -1.9375 -1.9375 -0.6878 -0.6878 -0.4119 -0.4119 -0.0006 -0.0006 2.4393 2.4393 3.2754 3.2754 3.9781 3.9781 4.0734 4.0734 5.0330 5.0330 5.1173 5.1173 8.1003 8.1003 8.5931 8.5931 9.6761 9.6761 10.9860 10.9860 k = 0.3542 0.1456 1.2688 ( 4455 PWs) bands (ev): -20.2474 -20.2474 -20.2459 -20.2459 -11.2479 -11.2479 -10.6289 -10.6289 -5.1978 -5.1978 -5.1822 -5.1822 -4.4363 -4.4363 -4.3988 -4.3988 -4.1916 -4.1916 -4.1484 -4.1484 -2.1433 -2.1433 -1.9372 -1.9372 -0.6881 -0.6881 -0.4117 -0.4117 -0.0006 -0.0006 2.4368 2.4368 3.2761 3.2761 3.9723 3.9723 4.0795 4.0795 5.0301 5.0301 5.1179 5.1179 8.0944 8.0944 8.6037 8.6037 9.6635 9.6635 11.0181 11.0181 k = 0.3750 0.1542 1.2595 ( 4458 PWs) bands (ev): -20.2474 -20.2474 -20.2460 -20.2460 -11.2481 -11.2481 -10.6290 -10.6290 -5.1981 -5.1981 -5.1809 -5.1809 -4.4387 -4.4387 -4.3955 -4.3955 -4.1947 -4.1947 -4.1443 -4.1443 -2.1440 -2.1440 -1.9368 -1.9368 -0.6884 -0.6884 -0.4116 -0.4116 -0.0006 -0.0006 2.4336 2.4336 3.2768 3.2768 3.9664 3.9664 4.0856 4.0856 5.0272 5.0272 5.1181 5.1181 8.0888 8.0888 8.6147 8.6147 9.6505 9.6505 11.0530 11.0530 k = 0.3958 0.1627 1.2502 ( 4448 PWs) bands (ev): -20.2474 -20.2474 -20.2461 -20.2461 -11.2483 -11.2483 -10.6292 -10.6292 -5.1980 -5.1980 -5.1797 -5.1797 -4.4407 -4.4407 -4.3923 -4.3923 -4.1973 -4.1973 -4.1405 -4.1405 -2.1447 -2.1447 -1.9365 -1.9365 -0.6887 -0.6887 -0.4115 -0.4115 -0.0007 -0.0007 2.4298 2.4298 3.2775 3.2775 3.9608 3.9608 4.0912 4.0912 5.0243 5.0243 5.1180 5.1180 8.0838 8.0838 8.6251 8.6251 9.6383 9.6383 11.0885 11.0885 k = 0.4167 0.1713 1.2410 ( 4438 PWs) bands (ev): -20.2473 -20.2473 -20.2463 -20.2463 -11.2485 -11.2485 -10.6294 -10.6294 -5.1976 -5.1976 -5.1786 -5.1786 -4.4423 -4.4423 -4.3894 -4.3894 -4.1994 -4.1994 -4.1371 -4.1371 -2.1453 -2.1453 -1.9363 -1.9363 -0.6889 -0.6889 -0.4113 -0.4113 -0.0009 -0.0009 2.4254 2.4254 3.2783 3.2783 3.9556 3.9556 4.0963 4.0963 5.0215 5.0215 5.1173 5.1173 8.0800 8.0800 8.6343 8.6343 9.6277 9.6277 11.1222 11.1222 k = 0.4375 0.1798 1.2317 ( 4440 PWs) bands (ev): -20.2473 -20.2473 -20.2465 -20.2465 -11.2488 -11.2488 -10.6296 -10.6296 -5.1969 -5.1969 -5.1777 -5.1777 -4.4435 -4.4435 -4.3868 -4.3868 -4.2011 -4.2011 -4.1341 -4.1341 -2.1458 -2.1458 -1.9361 -1.9361 -0.6891 -0.6891 -0.4112 -0.4112 -0.0011 -0.0011 2.4205 2.4205 3.2790 3.2790 3.9510 3.9510 4.1005 4.1005 5.0191 5.0191 5.1162 5.1162 8.0777 8.0777 8.6416 8.6416 9.6195 9.6195 11.1512 11.1513 k = 0.4583 0.1884 1.2225 ( 4442 PWs) bands (ev): -20.2472 -20.2472 -20.2467 -20.2467 -11.2491 -11.2491 -10.6299 -10.6299 -5.1959 -5.1959 -5.1768 -5.1768 -4.4442 -4.4442 -4.3844 -4.3844 -4.2024 -4.2024 -4.1315 -4.1315 -2.1462 -2.1462 -1.9360 -1.9360 -0.6893 -0.6893 -0.4111 -0.4111 -0.0014 -0.0014 2.4151 2.4151 3.2796 3.2796 3.9471 3.9471 4.1038 4.1038 5.0171 5.0171 5.1144 5.1144 8.0771 8.0771 8.6466 8.6466 9.6143 9.6143 11.1729 11.1729 k = 0.4792 0.1970 1.2132 ( 4444 PWs) bands (ev): -20.2472 -20.2472 -20.2470 -20.2470 -11.2495 -11.2495 -10.6301 -10.6301 -5.1945 -5.1945 -5.1762 -5.1762 -4.4445 -4.4445 -4.3822 -4.3822 -4.2033 -4.2033 -4.1293 -4.1293 -2.1464 -2.1464 -1.9360 -1.9360 -0.6893 -0.6893 -0.4110 -0.4110 -0.0018 -0.0018 2.4092 2.4092 3.2800 3.2800 3.9439 3.9439 4.1060 4.1060 5.0156 5.0156 5.1121 5.1121 8.0785 8.0785 8.6489 8.6489 9.6125 9.6125 11.1861 11.1861 k = 0.5000 0.2055 1.2039 ( 4440 PWs) bands (ev): -20.2474 -20.2474 -20.2470 -20.2470 -11.2498 -11.2498 -10.6304 -10.6304 -5.1928 -5.1928 -5.1757 -5.1757 -4.4444 -4.4444 -4.3803 -4.3803 -4.2037 -4.2037 -4.1275 -4.1275 -2.1464 -2.1464 -1.9361 -1.9361 -0.6893 -0.6893 -0.4109 -0.4109 -0.0023 -0.0023 2.4030 2.4030 3.2803 3.2803 3.9415 3.9415 4.1071 4.1071 5.0144 5.0144 5.1093 5.1093 8.0818 8.0818 8.6484 8.6484 9.6143 9.6143 11.1924 11.1924 k = 0.5000 0.2055 1.2039 ( 4440 PWs) bands (ev): -20.2474 -20.2474 -20.2470 -20.2470 -11.2498 -11.2498 -10.6304 -10.6304 -5.1928 -5.1928 -5.1757 -5.1757 -4.4444 -4.4444 -4.3803 -4.3803 -4.2037 -4.2037 -4.1275 -4.1275 -2.1464 -2.1464 -1.9361 -1.9361 -0.6893 -0.6893 -0.4109 -0.4109 -0.0023 -0.0023 2.4030 2.4030 3.2803 3.2803 3.9415 3.9415 4.1071 4.1071 5.0144 5.0144 5.1093 5.1093 8.0818 8.0818 8.6484 8.6484 9.6143 9.6143 11.1924 11.1924 k = 0.5000 0.2055 1.1799 ( 4448 PWs) bands (ev): -20.2482 -20.2482 -20.2469 -20.2469 -11.2509 -11.2509 -10.6313 -10.6313 -5.1873 -5.1873 -5.1744 -5.1744 -4.4436 -4.4436 -4.3749 -4.3749 -4.2043 -4.2043 -4.1229 -4.1229 -2.1461 -2.1461 -1.9365 -1.9365 -0.6891 -0.6891 -0.4108 -0.4108 -0.0040 -0.0040 2.3845 2.3845 3.2808 3.2808 3.9356 3.9356 4.1087 4.1087 5.0115 5.0115 5.1008 5.1008 8.0940 8.0940 8.6431 8.6431 9.6249 9.6249 11.2020 11.2020 k = 0.5000 0.2055 1.1558 ( 4444 PWs) bands (ev): -20.2492 -20.2492 -20.2467 -20.2467 -11.2522 -11.2522 -10.6323 -10.6323 -5.1810 -5.1810 -5.1729 -5.1729 -4.4425 -4.4425 -4.3686 -4.3686 -4.2049 -4.2049 -4.1177 -4.1177 -2.1458 -2.1458 -1.9371 -1.9371 -0.6888 -0.6888 -0.4106 -0.4106 -0.0059 -0.0059 2.3628 2.3628 3.2813 3.2813 3.9288 3.9288 4.1106 4.1106 5.0073 5.0073 5.0915 5.0915 8.1083 8.1083 8.6379 8.6379 9.6374 9.6374 11.2132 11.2132 k = 0.5000 0.2055 1.1317 ( 4448 PWs) bands (ev): -20.2503 -20.2503 -20.2464 -20.2464 -11.2537 -11.2537 -10.6335 -10.6335 -5.1738 -5.1738 -5.1712 -5.1712 -4.4413 -4.4413 -4.3614 -4.3614 -4.2053 -4.2053 -4.1119 -4.1119 -2.1454 -2.1454 -1.9378 -1.9378 -0.6885 -0.6885 -0.4104 -0.4104 -0.0081 -0.0081 2.3382 2.3382 3.2819 3.2819 3.9210 3.9210 4.1129 4.1129 5.0016 5.0016 5.0822 5.0822 8.1247 8.1247 8.6330 8.6330 9.6516 9.6516 11.2262 11.2262 k = 0.5000 0.2055 1.1076 ( 4452 PWs) bands (ev): -20.2516 -20.2516 -20.2462 -20.2462 -11.2553 -11.2553 -10.6348 -10.6348 -5.1695 -5.1695 -5.1657 -5.1657 -4.4398 -4.4398 -4.3534 -4.3534 -4.2055 -4.2055 -4.1056 -4.1056 -2.1450 -2.1450 -1.9385 -1.9385 -0.6882 -0.6882 -0.4102 -0.4102 -0.0105 -0.0105 2.3108 2.3108 3.2826 3.2826 3.9125 3.9125 4.1155 4.1155 4.9936 4.9936 5.0734 5.0734 8.1428 8.1428 8.6291 8.6291 9.6674 9.6674 11.2412 11.2412 k = 0.5000 0.2055 1.0835 ( 4450 PWs) bands (ev): -20.2530 -20.2530 -20.2459 -20.2459 -11.2570 -11.2570 -10.6361 -10.6361 -5.1675 -5.1675 -5.1570 -5.1570 -4.4382 -4.4382 -4.3445 -4.3445 -4.2053 -4.2053 -4.0989 -4.0989 -2.1447 -2.1447 -1.9394 -1.9394 -0.6879 -0.6879 -0.4100 -0.4100 -0.0131 -0.0131 2.2808 2.2808 3.2834 3.2834 3.9032 3.9032 4.1184 4.1184 4.9831 4.9831 5.0658 5.0658 8.1624 8.1624 8.6265 8.6265 9.6847 9.6847 11.2581 11.2581 k = 0.5000 0.2055 1.0595 ( 4450 PWs) bands (ev): -20.2545 -20.2545 -20.2456 -20.2456 -11.2589 -11.2589 -10.6375 -10.6375 -5.1654 -5.1654 -5.1476 -5.1476 -4.4364 -4.4364 -4.3348 -4.3348 -4.2048 -4.2048 -4.0919 -4.0919 -2.1443 -2.1443 -1.9403 -1.9403 -0.6876 -0.6876 -0.4097 -0.4097 -0.0160 -0.0160 2.2486 2.2486 3.2842 3.2842 3.8935 3.8935 4.1218 4.1218 4.9701 4.9701 5.0597 5.0597 8.1832 8.1832 8.6260 8.6260 9.7035 9.7035 11.2768 11.2768 k = 0.5000 0.2055 1.0354 ( 4452 PWs) bands (ev): -20.2562 -20.2562 -20.2452 -20.2452 -11.2609 -11.2609 -10.6390 -10.6390 -5.1632 -5.1632 -5.1378 -5.1378 -4.4345 -4.4345 -4.3244 -4.3244 -4.2039 -4.2039 -4.0847 -4.0847 -2.1439 -2.1439 -1.9413 -1.9413 -0.6873 -0.6873 -0.4095 -0.4095 -0.0191 -0.0191 2.2143 2.2143 3.2850 3.2850 3.8834 3.8834 4.1254 4.1254 4.9546 4.9546 5.0550 5.0550 8.2048 8.2048 8.6281 8.6281 9.7236 9.7236 11.2973 11.2973 k = 0.5000 0.2055 1.0113 ( 4452 PWs) bands (ev): -20.2581 -20.2581 -20.2449 -20.2449 -11.2629 -11.2629 -10.6405 -10.6405 -5.1609 -5.1609 -5.1274 -5.1274 -4.4325 -4.4325 -4.3134 -4.3134 -4.2023 -4.2023 -4.0773 -4.0773 -2.1435 -2.1435 -1.9425 -1.9425 -0.6870 -0.6870 -0.4093 -0.4093 -0.0223 -0.0223 2.1783 2.1783 3.2859 3.2859 3.8731 3.8731 4.1294 4.1294 4.9373 4.9373 5.0516 5.0516 8.2268 8.2268 8.6333 8.6333 9.7450 9.7450 11.3192 11.3192 k = 0.5000 0.2055 0.9872 ( 4452 PWs) bands (ev): -20.2600 -20.2600 -20.2445 -20.2445 -11.2650 -11.2650 -10.6419 -10.6419 -5.1586 -5.1586 -5.1167 -5.1167 -4.4304 -4.4304 -4.3019 -4.3019 -4.2001 -4.2001 -4.0699 -4.0699 -2.1432 -2.1432 -1.9437 -1.9437 -0.6868 -0.6868 -0.4090 -0.4090 -0.0257 -0.0257 2.1408 2.1408 3.2869 3.2869 3.8628 3.8628 4.1337 4.1337 4.9186 4.9186 5.0491 5.0491 8.2485 8.2485 8.6425 8.6425 9.7675 9.7675 11.3420 11.3420 k = 0.5000 0.2055 0.9632 ( 4458 PWs) bands (ev): -20.2621 -20.2621 -20.2441 -20.2441 -11.2672 -11.2672 -10.6434 -10.6434 -5.1563 -5.1563 -5.1058 -5.1058 -4.4283 -4.4283 -4.2902 -4.2902 -4.1969 -4.1969 -4.0625 -4.0625 -2.1429 -2.1429 -1.9450 -1.9450 -0.6866 -0.6866 -0.4088 -0.4088 -0.0292 -0.0292 2.1020 2.1020 3.2878 3.2878 3.8527 3.8527 4.1383 4.1383 4.8991 4.8991 5.0473 5.0473 8.2695 8.2695 8.6562 8.6562 9.7912 9.7912 11.3651 11.3651 k = 0.5000 0.2055 0.9391 ( 4458 PWs) bands (ev): -20.2643 -20.2643 -20.2437 -20.2437 -11.2694 -11.2694 -10.6448 -10.6448 -5.1540 -5.1540 -5.0946 -5.0946 -4.4261 -4.4261 -4.2786 -4.2786 -4.1925 -4.1925 -4.0552 -4.0552 -2.1427 -2.1427 -1.9463 -1.9463 -0.6864 -0.6864 -0.4086 -0.4086 -0.0328 -0.0328 2.0621 2.0621 3.2888 3.2888 3.8430 3.8430 4.1432 4.1432 4.8791 4.8791 5.0461 5.0461 8.2893 8.2893 8.6748 8.6748 9.8160 9.8160 11.3873 11.3873 k = 0.5000 0.2055 0.9150 ( 4454 PWs) bands (ev): -20.2666 -20.2666 -20.2433 -20.2433 -11.2715 -11.2715 -10.6461 -10.6461 -5.1517 -5.1517 -5.0833 -5.0833 -4.4239 -4.4239 -4.2674 -4.2674 -4.1868 -4.1868 -4.0480 -4.0480 -2.1425 -2.1425 -1.9478 -1.9478 -0.6863 -0.6863 -0.4084 -0.4084 -0.0364 -0.0364 2.0215 2.0215 3.2898 3.2898 3.8340 3.8340 4.1483 4.1483 4.8592 4.8592 5.0453 5.0453 8.3076 8.3076 8.6989 8.6989 9.8418 9.8418 11.4070 11.4070 k = 0.5000 0.2055 0.8909 ( 4444 PWs) bands (ev): -20.2690 -20.2690 -20.2428 -20.2428 -11.2737 -11.2737 -10.6473 -10.6473 -5.1496 -5.1496 -5.0719 -5.0719 -4.4217 -4.4217 -4.2569 -4.2569 -4.1793 -4.1793 -4.0411 -4.0411 -2.1424 -2.1424 -1.9493 -1.9493 -0.6862 -0.6862 -0.4081 -0.4081 -0.0401 -0.0401 1.9804 1.9804 3.2908 3.2908 3.8258 3.8258 4.1538 4.1538 4.8395 4.8395 5.0449 5.0449 8.3241 8.3241 8.7285 8.7285 9.8688 9.8688 11.4218 11.4218 k = 0.5000 0.2055 0.8668 ( 4456 PWs) bands (ev): -20.2714 -20.2714 -20.2424 -20.2424 -11.2758 -11.2758 -10.6484 -10.6484 -5.1475 -5.1475 -5.0605 -5.0605 -4.4195 -4.4195 -4.2474 -4.2474 -4.1700 -4.1700 -4.0345 -4.0345 -2.1424 -2.1424 -1.9509 -1.9509 -0.6862 -0.6862 -0.4079 -0.4079 -0.0438 -0.0438 1.9388 1.9388 3.2919 3.2919 3.8186 3.8186 4.1594 4.1594 4.8204 4.8204 5.0448 5.0448 8.3389 8.3389 8.7635 8.7635 9.8967 9.8967 11.4288 11.4288 k = 0.5000 0.2055 0.8428 ( 4460 PWs) bands (ev): -20.2740 -20.2740 -20.2419 -20.2419 -11.2779 -11.2779 -10.6494 -10.6494 -5.1456 -5.1456 -5.0492 -5.0492 -4.4172 -4.4172 -4.2392 -4.2392 -4.1588 -4.1588 -4.0282 -4.0282 -2.1424 -2.1424 -1.9526 -1.9526 -0.6863 -0.6863 -0.4077 -0.4077 -0.0475 -0.0475 1.8971 1.8971 3.2929 3.2929 3.8127 3.8127 4.1654 4.1654 4.8022 4.8022 5.0450 5.0450 8.3522 8.3522 8.8037 8.8037 9.9257 9.9257 11.4245 11.4245 k = 0.5000 0.2055 0.8187 ( 4464 PWs) bands (ev): -20.2766 -20.2766 -20.2415 -20.2415 -11.2798 -11.2798 -10.6502 -10.6502 -5.1439 -5.1439 -5.0380 -5.0380 -4.4148 -4.4148 -4.2321 -4.2321 -4.1460 -4.1460 -4.0223 -4.0223 -2.1425 -2.1425 -1.9543 -1.9543 -0.6865 -0.6865 -0.4075 -0.4075 -0.0512 -0.0512 1.8554 1.8554 3.2940 3.2940 3.8082 3.8082 4.1715 4.1715 4.7852 4.7852 5.0455 5.0455 8.3642 8.3642 8.8486 8.8486 9.9558 9.9558 11.4061 11.4061 k = 0.5000 0.2055 0.7946 ( 4468 PWs) bands (ev): -20.2793 -20.2793 -20.2410 -20.2410 -11.2817 -11.2817 -10.6509 -10.6509 -5.1424 -5.1424 -5.0269 -5.0269 -4.4124 -4.4124 -4.2259 -4.2259 -4.1320 -4.1320 -4.0168 -4.0168 -2.1427 -2.1427 -1.9561 -1.9561 -0.6868 -0.6868 -0.4072 -0.4072 -0.0548 -0.0548 1.8140 1.8140 3.2950 3.2950 3.8052 3.8052 4.1779 4.1779 4.7696 4.7696 5.0462 5.0462 8.3752 8.3752 8.8980 8.8980 9.9869 9.9869 11.3725 11.3725 k = 0.5000 0.2055 0.7705 ( 4468 PWs) bands (ev): -20.2821 -20.2821 -20.2405 -20.2405 -11.2835 -11.2835 -10.6514 -10.6514 -5.1411 -5.1411 -5.0160 -5.0160 -4.4099 -4.4099 -4.2205 -4.2205 -4.1171 -4.1171 -4.0116 -4.0116 -2.1429 -2.1429 -1.9579 -1.9579 -0.6871 -0.6871 -0.4070 -0.4070 -0.0584 -0.0584 1.7728 1.7728 3.2961 3.2961 3.8040 3.8040 4.1845 4.1845 4.7555 4.7555 5.0472 5.0472 8.3854 8.3854 8.9513 8.9513 10.0192 10.0192 11.3251 11.3251 k = 0.5000 0.2055 0.7464 ( 4472 PWs) bands (ev): -20.2849 -20.2849 -20.2401 -20.2401 -11.2851 -11.2851 -10.6517 -10.6517 -5.1400 -5.1400 -5.0054 -5.0054 -4.4073 -4.4073 -4.2156 -4.2156 -4.1019 -4.1019 -4.0067 -4.0067 -2.1432 -2.1432 -1.9597 -1.9597 -0.6876 -0.6876 -0.4067 -0.4067 -0.0619 -0.0619 1.7322 1.7322 3.2971 3.2971 3.8047 3.8047 4.1913 4.1913 4.7433 4.7433 5.0485 5.0485 8.3950 8.3950 9.0081 9.0081 10.0526 10.0526 11.2663 11.2663 k = 0.5000 0.2055 0.7224 ( 4472 PWs) bands (ev): -20.2878 -20.2878 -20.2396 -20.2396 -11.2866 -11.2866 -10.6518 -10.6518 -5.1391 -5.1391 -4.9949 -4.9949 -4.4046 -4.4046 -4.2111 -4.2111 -4.0867 -4.0867 -4.0020 -4.0020 -2.1435 -2.1435 -1.9616 -1.9616 -0.6882 -0.6882 -0.4064 -0.4064 -0.0653 -0.0653 1.6922 1.6922 3.2981 3.2981 3.8073 3.8073 4.1983 4.1983 4.7330 4.7330 5.0499 5.0499 8.4042 8.4042 9.0681 9.0681 10.0871 10.0871 11.1990 11.1990 k = 0.5000 0.2055 0.6983 ( 4480 PWs) bands (ev): -20.2906 -20.2906 -20.2392 -20.2392 -11.2879 -11.2879 -10.6517 -10.6517 -5.1386 -5.1386 -4.9847 -4.9847 -4.4019 -4.4019 -4.2069 -4.2069 -4.0720 -4.0720 -3.9972 -3.9972 -2.1439 -2.1439 -1.9634 -1.9634 -0.6888 -0.6888 -0.4060 -0.4060 -0.0685 -0.0685 1.6529 1.6529 3.2992 3.2992 3.8121 3.8121 4.2054 4.2054 4.7248 4.7248 5.0516 5.0516 8.4131 8.4131 9.1310 9.1310 10.1228 10.1228 11.1255 11.1255 k = 0.5000 0.2055 0.6742 ( 4480 PWs) bands (ev): -20.2935 -20.2935 -20.2387 -20.2387 -11.2891 -11.2891 -10.6513 -10.6513 -5.1382 -5.1382 -4.9747 -4.9747 -4.3990 -4.3990 -4.2030 -4.2030 -4.0583 -4.0583 -3.9922 -3.9922 -2.1443 -2.1443 -1.9653 -1.9653 -0.6896 -0.6896 -0.4056 -0.4056 -0.0716 -0.0716 1.6144 1.6144 3.3002 3.3002 3.8189 3.8189 4.2128 4.2128 4.7189 4.7189 5.0536 5.0536 8.4216 8.4216 9.1964 9.1964 10.1597 10.1597 11.0477 11.0477 k = 0.5000 0.2055 0.6501 ( 4476 PWs) bands (ev): -20.2964 -20.2964 -20.2382 -20.2382 -11.2902 -11.2902 -10.6508 -10.6508 -5.1381 -5.1381 -4.9650 -4.9650 -4.3960 -4.3960 -4.1994 -4.1994 -4.0462 -4.0462 -3.9865 -3.9865 -2.1448 -2.1448 -1.9672 -1.9672 -0.6904 -0.6904 -0.4051 -0.4051 -0.0746 -0.0746 1.5769 1.5769 3.3012 3.3012 3.8280 3.8280 4.2202 4.2202 4.7153 4.7153 5.0557 5.0557 8.4299 8.4299 9.2640 9.2640 10.1978 10.1978 10.9670 10.9670 k = 0.5000 0.2055 0.6260 ( 4484 PWs) bands (ev): -20.2993 -20.2993 -20.2378 -20.2378 -11.2910 -11.2910 -10.6501 -10.6501 -5.1383 -5.1383 -4.9556 -4.9556 -4.3930 -4.3930 -4.1961 -4.1961 -4.0362 -4.0362 -3.9796 -3.9796 -2.1452 -2.1452 -1.9690 -1.9690 -0.6913 -0.6913 -0.4046 -0.4046 -0.0775 -0.0775 1.5403 1.5403 3.3022 3.3022 3.8392 3.8392 4.2278 4.2278 4.7140 4.7140 5.0581 5.0581 8.4378 8.4378 9.3336 9.3336 10.2371 10.2371 10.8845 10.8845 k = 0.5000 0.2055 0.6020 ( 4488 PWs) bands (ev): -20.3022 -20.3022 -20.2374 -20.2374 -11.2917 -11.2917 -10.6492 -10.6492 -5.1387 -5.1387 -4.9465 -4.9465 -4.3899 -4.3899 -4.1930 -4.1930 -4.0286 -4.0286 -3.9715 -3.9715 -2.1457 -2.1457 -1.9708 -1.9708 -0.6922 -0.6922 -0.4040 -0.4040 -0.0802 -0.0802 1.5048 1.5048 3.3032 3.3032 3.8526 3.8526 4.2355 4.2355 4.7152 4.7152 5.0607 5.0607 8.4454 8.4454 9.4047 9.4047 10.2775 10.2775 10.8010 10.8010 k = 0.5000 0.2055 0.5779 ( 4488 PWs) bands (ev): -20.3051 -20.3051 -20.2370 -20.2370 -11.2923 -11.2923 -10.6481 -10.6481 -5.1394 -5.1394 -4.9377 -4.9377 -4.3868 -4.3868 -4.1902 -4.1902 -4.0233 -4.0233 -3.9621 -3.9621 -2.1461 -2.1461 -1.9726 -1.9726 -0.6932 -0.6932 -0.4033 -0.4033 -0.0827 -0.0827 1.4705 1.4705 3.3042 3.3042 3.8680 3.8680 4.2434 4.2434 4.7187 4.7187 5.0636 5.0636 8.4525 8.4525 9.4771 9.4771 10.3188 10.3188 10.7175 10.7175 k = 0.5000 0.2055 0.5538 ( 4486 PWs) bands (ev): -20.3080 -20.3080 -20.2366 -20.2366 -11.2927 -11.2927 -10.6469 -10.6469 -5.1402 -5.1402 -4.9292 -4.9292 -4.3837 -4.3837 -4.1877 -4.1877 -4.0198 -4.0198 -3.9521 -3.9521 -2.1465 -2.1465 -1.9744 -1.9744 -0.6942 -0.6942 -0.4026 -0.4026 -0.0851 -0.0851 1.4373 1.4373 3.3052 3.3052 3.8855 3.8855 4.2513 4.2513 4.7247 4.7247 5.0666 5.0666 8.4592 8.4592 9.5502 9.5502 10.3604 10.3604 10.6351 10.6351 k = 0.5000 0.2055 0.5297 ( 4490 PWs) bands (ev): -20.3108 -20.3108 -20.2362 -20.2362 -11.2929 -11.2929 -10.6454 -10.6454 -5.1413 -5.1413 -4.9210 -4.9210 -4.3807 -4.3807 -4.1856 -4.1856 -4.0177 -4.0177 -3.9419 -3.9419 -2.1468 -2.1468 -1.9760 -1.9760 -0.6952 -0.6952 -0.4018 -0.4018 -0.0873 -0.0873 1.4054 1.4054 3.3062 3.3062 3.9049 3.9049 4.2593 4.2593 4.7330 4.7330 5.0698 5.0698 8.4654 8.4654 9.6237 9.6237 10.3996 10.3996 10.5571 10.5571 k = 0.5000 0.2055 0.5057 ( 4494 PWs) bands (ev): -20.3136 -20.3136 -20.2358 -20.2358 -11.2929 -11.2929 -10.6439 -10.6439 -5.1425 -5.1425 -4.9132 -4.9132 -4.3778 -4.3778 -4.1837 -4.1837 -4.0166 -4.0166 -3.9319 -3.9319 -2.1471 -2.1471 -1.9776 -1.9776 -0.6963 -0.6963 -0.4008 -0.4008 -0.0894 -0.0894 1.3747 1.3747 3.3073 3.3073 3.9260 3.9260 4.2674 4.2674 4.7436 4.7436 5.0733 5.0733 8.4709 8.4709 9.6967 9.6967 10.4174 10.4174 10.5031 10.5031 k = 0.5000 0.2055 0.4816 ( 4496 PWs) bands (ev): -20.3163 -20.3163 -20.2354 -20.2354 -11.2929 -11.2929 -10.6421 -10.6421 -5.1438 -5.1438 -4.9056 -4.9056 -4.3750 -4.3750 -4.1822 -4.1822 -4.0162 -4.0162 -3.9223 -3.9223 -2.1474 -2.1474 -1.9792 -1.9792 -0.6973 -0.6973 -0.3999 -0.3999 -0.0913 -0.0913 1.3454 1.3454 3.3083 3.3083 3.9488 3.9488 4.2755 4.2755 4.7562 4.7562 5.0769 5.0769 8.4758 8.4758 9.7683 9.7683 10.3685 10.3685 10.5195 10.5195 k = 0.5000 0.2055 0.4575 ( 4496 PWs) bands (ev): -20.3189 -20.3189 -20.2351 -20.2351 -11.2927 -11.2927 -10.6403 -10.6403 -5.1453 -5.1453 -4.8983 -4.8983 -4.3724 -4.3724 -4.1809 -4.1809 -4.0161 -4.0161 -3.9135 -3.9135 -2.1476 -2.1476 -1.9806 -1.9806 -0.6983 -0.6983 -0.3988 -0.3988 -0.0930 -0.0930 1.3173 1.3173 3.3093 3.3093 3.9729 3.9729 4.2837 4.2837 4.7709 4.7709 5.0807 5.0807 8.4800 8.4800 9.8364 9.8364 10.2988 10.2988 10.5618 10.5618 k = 0.5000 0.2055 0.4334 ( 4500 PWs) bands (ev): -20.3215 -20.3215 -20.2347 -20.2347 -11.2923 -11.2923 -10.6384 -10.6384 -5.1469 -5.1469 -4.8914 -4.8914 -4.3701 -4.3701 -4.1799 -4.1799 -4.0164 -4.0164 -3.9053 -3.9053 -2.1477 -2.1477 -1.9820 -1.9820 -0.6993 -0.6993 -0.3977 -0.3977 -0.0945 -0.0945 1.2906 1.2906 3.3104 3.3104 3.9981 3.9981 4.2919 4.2919 4.7873 4.7873 5.0847 5.0847 8.4834 8.4834 9.8966 9.8966 10.2336 10.2336 10.6082 10.6082 k = 0.5000 0.2055 0.4093 ( 4498 PWs) bands (ev): -20.3240 -20.3240 -20.2344 -20.2344 -11.2919 -11.2919 -10.6364 -10.6364 -5.1486 -5.1486 -4.8848 -4.8848 -4.3682 -4.3682 -4.1791 -4.1791 -4.0169 -4.0169 -3.8980 -3.8980 -2.1478 -2.1478 -1.9833 -1.9833 -0.7002 -0.7002 -0.3965 -0.3965 -0.0959 -0.0959 1.2653 1.2653 3.3115 3.3115 4.0243 4.0243 4.3001 4.3001 4.8053 4.8053 5.0889 5.0889 8.4860 8.4860 9.9376 9.9376 10.1868 10.1868 10.6539 10.6539 k = 0.5000 0.2055 0.3853 ( 4506 PWs) bands (ev): -20.3264 -20.3264 -20.2341 -20.2341 -11.2913 -11.2913 -10.6343 -10.6343 -5.1503 -5.1503 -4.8786 -4.8786 -4.3666 -4.3666 -4.1784 -4.1784 -4.0176 -4.0176 -3.8914 -3.8914 -2.1479 -2.1479 -1.9845 -1.9845 -0.7011 -0.7011 -0.3953 -0.3953 -0.0972 -0.0972 1.2414 1.2414 3.3126 3.3126 4.0511 4.0511 4.3082 4.3082 4.8247 4.8247 5.0932 5.0932 8.4878 8.4878 9.9391 9.9391 10.1789 10.1789 10.6887 10.6887 k = 0.5000 0.2055 0.3612 ( 4508 PWs) bands (ev): -20.3287 -20.3287 -20.2339 -20.2339 -11.2907 -11.2907 -10.6322 -10.6322 -5.1521 -5.1521 -4.8726 -4.8726 -4.3654 -4.3654 -4.1779 -4.1779 -4.0183 -4.0183 -3.8856 -3.8856 -2.1479 -2.1479 -1.9856 -1.9856 -0.7019 -0.7019 -0.3940 -0.3940 -0.0983 -0.0983 1.2189 1.2189 3.3136 3.3136 4.0782 4.0782 4.3164 4.3164 4.8451 4.8451 5.0977 5.0977 8.4888 8.4888 9.9004 9.9004 10.2099 10.2099 10.6842 10.6842 k = 0.5000 0.2055 0.3371 ( 4508 PWs) bands (ev): -20.3309 -20.3309 -20.2336 -20.2336 -11.2900 -11.2900 -10.6301 -10.6301 -5.1539 -5.1539 -4.8670 -4.8670 -4.3646 -4.3646 -4.1774 -4.1774 -4.0191 -4.0191 -3.8805 -3.8805 -2.1478 -2.1478 -1.9867 -1.9867 -0.7027 -0.7027 -0.3928 -0.3928 -0.0993 -0.0993 1.1978 1.1978 3.3147 3.3147 4.1053 4.1053 4.3245 4.3245 4.8662 4.8662 5.1024 5.1024 8.4892 8.4892 9.8434 9.8434 10.2570 10.2570 10.6498 10.6498 k = 0.5000 0.2055 0.3130 ( 4512 PWs) bands (ev): -20.3329 -20.3329 -20.2334 -20.2334 -11.2893 -11.2893 -10.6281 -10.6281 -5.1556 -5.1556 -4.8618 -4.8618 -4.3643 -4.3643 -4.1769 -4.1769 -4.0199 -4.0199 -3.8762 -3.8762 -2.1478 -2.1478 -1.9876 -1.9876 -0.7033 -0.7033 -0.3915 -0.3915 -0.1001 -0.1001 1.1781 1.1781 3.3158 3.3158 4.1320 4.1320 4.3327 4.3327 4.8877 4.8877 5.1074 5.1074 8.4888 8.4888 9.7809 9.7809 10.3048 10.3048 10.6142 10.6142 k = 0.5000 0.2055 0.2889 ( 4508 PWs) bands (ev): -20.3349 -20.3349 -20.2331 -20.2331 -11.2886 -11.2886 -10.6260 -10.6260 -5.1573 -5.1573 -4.8568 -4.8568 -4.3643 -4.3643 -4.1763 -4.1763 -4.0207 -4.0207 -3.8724 -3.8724 -2.1477 -2.1477 -1.9884 -1.9884 -0.7040 -0.7040 -0.3902 -0.3902 -0.1008 -0.1008 1.1598 1.1598 3.3169 3.3169 4.1579 4.1579 4.3408 4.3408 4.9093 4.9093 5.1125 5.1125 8.4877 8.4877 9.7180 9.7180 10.3431 10.3431 10.5892 10.5892 k = 0.5000 0.2055 0.2649 ( 4500 PWs) bands (ev): -20.3367 -20.3367 -20.2329 -20.2329 -11.2878 -11.2878 -10.6240 -10.6240 -5.1589 -5.1589 -4.8523 -4.8523 -4.3648 -4.3648 -4.1756 -4.1756 -4.0216 -4.0216 -3.8693 -3.8693 -2.1475 -2.1475 -1.9892 -1.9892 -0.7045 -0.7045 -0.3890 -0.3890 -0.1015 -0.1015 1.1430 1.1430 3.3179 3.3179 4.1828 4.1828 4.3490 4.3490 4.9304 4.9304 5.1180 5.1180 8.4862 8.4862 9.6568 9.6568 10.3622 10.3622 10.5843 10.5843 k = 0.5000 0.2055 0.2408 ( 4500 PWs) bands (ev): -20.3384 -20.3384 -20.2327 -20.2327 -11.2870 -11.2870 -10.6221 -10.6221 -5.1605 -5.1605 -4.8480 -4.8480 -4.3656 -4.3656 -4.1749 -4.1749 -4.0224 -4.0224 -3.8666 -3.8666 -2.1474 -2.1474 -1.9899 -1.9899 -0.7050 -0.7050 -0.3878 -0.3878 -0.1020 -0.1020 1.1277 1.1277 3.3190 3.3190 4.2062 4.2062 4.3573 4.3573 4.9508 4.9508 5.1237 5.1237 8.4841 8.4841 9.5985 9.5985 10.3587 10.3587 10.6025 10.6025 k = 0.5000 0.2055 0.2167 ( 4496 PWs) bands (ev): -20.3399 -20.3399 -20.2326 -20.2326 -11.2862 -11.2862 -10.6203 -10.6203 -5.1620 -5.1620 -4.8442 -4.8442 -4.3667 -4.3667 -4.1740 -4.1740 -4.0233 -4.0233 -3.8644 -3.8644 -2.1473 -2.1473 -1.9904 -1.9904 -0.7055 -0.7055 -0.3866 -0.3866 -0.1024 -0.1024 1.1138 1.1138 3.3199 3.3199 4.2278 4.2278 4.3656 4.3656 4.9699 4.9699 5.1298 5.1298 8.4817 8.4817 9.5438 9.5438 10.3402 10.3402 10.6359 10.6359 k = 0.5000 0.2055 0.1926 ( 4494 PWs) bands (ev): -20.3413 -20.3413 -20.2324 -20.2324 -11.2855 -11.2855 -10.6187 -10.6187 -5.1633 -5.1633 -4.8407 -4.8407 -4.3680 -4.3680 -4.1731 -4.1731 -4.0242 -4.0242 -3.8626 -3.8626 -2.1471 -2.1471 -1.9910 -1.9910 -0.7059 -0.7059 -0.3856 -0.3856 -0.1027 -0.1027 1.1013 1.1013 3.3208 3.3208 4.2472 4.2472 4.3739 4.3739 4.9873 4.9873 5.1363 5.1363 8.4792 8.4792 9.4933 9.4933 10.3158 10.3158 10.6752 10.6752 k = 0.5000 0.2055 0.1686 ( 4494 PWs) bands (ev): -20.3426 -20.3426 -20.2323 -20.2323 -11.2848 -11.2848 -10.6172 -10.6172 -5.1646 -5.1646 -4.8376 -4.8376 -4.3694 -4.3694 -4.1722 -4.1722 -4.0250 -4.0250 -3.8612 -3.8612 -2.1470 -2.1470 -1.9914 -1.9914 -0.7062 -0.7062 -0.3846 -0.3846 -0.1030 -0.1030 1.0903 1.0903 3.3216 3.3216 4.2642 4.2642 4.3823 4.3823 5.0029 5.0029 5.1430 5.1430 8.4765 8.4765 9.4475 9.4475 10.2904 10.2904 10.7152 10.7152 k = 0.5000 0.2055 0.1445 ( 4492 PWs) bands (ev): -20.3437 -20.3437 -20.2322 -20.2322 -11.2842 -11.2842 -10.6158 -10.6158 -5.1656 -5.1656 -4.8349 -4.8349 -4.3709 -4.3709 -4.1712 -4.1712 -4.0258 -4.0258 -3.8600 -3.8600 -2.1469 -2.1469 -1.9918 -1.9918 -0.7064 -0.7064 -0.3837 -0.3837 -0.1033 -0.1033 1.0808 1.0808 3.3224 3.3224 4.2786 4.2786 4.3905 4.3905 5.0162 5.0162 5.1499 5.1499 8.4739 8.4739 9.4069 9.4069 10.2665 10.2665 10.7530 10.7530 k = 0.5000 0.2055 0.1204 ( 4482 PWs) bands (ev): -20.3446 -20.3446 -20.2321 -20.2321 -11.2837 -11.2837 -10.6147 -10.6147 -5.1666 -5.1666 -4.8325 -4.8325 -4.3723 -4.3723 -4.1703 -4.1703 -4.0265 -4.0265 -3.8591 -3.8591 -2.1468 -2.1468 -1.9921 -1.9921 -0.7067 -0.7067 -0.3829 -0.3829 -0.1034 -0.1034 1.0727 1.0727 3.3230 3.3230 4.2904 4.2904 4.3984 4.3984 5.0272 5.0272 5.1566 5.1566 8.4714 8.4714 9.3718 9.3718 10.2452 10.2452 10.7873 10.7873 k = 0.5000 0.2055 0.0963 ( 4478 PWs) bands (ev): -20.3453 -20.3453 -20.2320 -20.2320 -11.2832 -11.2832 -10.6137 -10.6137 -5.1674 -5.1674 -4.8306 -4.8306 -4.3735 -4.3735 -4.1695 -4.1695 -4.0271 -4.0271 -3.8584 -3.8584 -2.1467 -2.1467 -1.9923 -1.9923 -0.7068 -0.7068 -0.3823 -0.3823 -0.1035 -0.1035 1.0661 1.0661 3.3236 3.3236 4.2997 4.2997 4.4055 4.4055 5.0360 5.0360 5.1629 5.1629 8.4692 8.4692 9.3426 9.3426 10.2273 10.2273 10.8168 10.8168 k = 0.5000 0.2055 0.0722 ( 4476 PWs) bands (ev): -20.3459 -20.3459 -20.2319 -20.2319 -11.2828 -11.2828 -10.6129 -10.6129 -5.1680 -5.1680 -4.8291 -4.8291 -4.3746 -4.3746 -4.1689 -4.1689 -4.0277 -4.0277 -3.8579 -3.8579 -2.1466 -2.1466 -1.9925 -1.9925 -0.7070 -0.7070 -0.3818 -0.3818 -0.1036 -0.1036 1.0610 1.0610 3.3240 3.3240 4.3067 4.3067 4.4114 4.4114 5.0426 5.0426 5.1683 5.1683 8.4674 8.4674 9.3196 9.3196 10.2130 10.2130 10.8407 10.8407 k = 0.5000 0.2055 0.0482 ( 4476 PWs) bands (ev): -20.3464 -20.3464 -20.2319 -20.2319 -11.2826 -11.2826 -10.6124 -10.6124 -5.1684 -5.1684 -4.8281 -4.8281 -4.3754 -4.3754 -4.1683 -4.1683 -4.0280 -4.0280 -3.8575 -3.8575 -2.1465 -2.1465 -1.9927 -1.9927 -0.7071 -0.7071 -0.3814 -0.3814 -0.1037 -0.1037 1.0573 1.0573 3.3243 3.3243 4.3116 4.3116 4.4160 4.4160 5.0472 5.0472 5.1725 5.1725 8.4660 8.4660 9.3029 9.3029 10.2027 10.2027 10.8583 10.8583 k = 0.5000 0.2055 0.0241 ( 4470 PWs) bands (ev): -20.3466 -20.3466 -20.2319 -20.2319 -11.2824 -11.2824 -10.6120 -10.6120 -5.1687 -5.1687 -4.8274 -4.8274 -4.3759 -4.3759 -4.1680 -4.1680 -4.0283 -4.0283 -3.8573 -3.8573 -2.1465 -2.1465 -1.9927 -1.9927 -0.7071 -0.7071 -0.3812 -0.3812 -0.1037 -0.1037 1.0551 1.0551 3.3245 3.3245 4.3144 4.3144 4.4188 4.4188 5.0499 5.0499 5.1751 5.1751 8.4652 8.4652 9.2929 9.2929 10.1964 10.1964 10.8691 10.8691 k = 0.5000 0.2055 0.0000 ( 4478 PWs) bands (ev): -20.3467 -20.3467 -20.2318 -20.2318 -11.2823 -11.2823 -10.6119 -10.6119 -5.1688 -5.1688 -4.8272 -4.8272 -4.3761 -4.3761 -4.1679 -4.1679 -4.0284 -4.0284 -3.8572 -3.8572 -2.1465 -2.1465 -1.9928 -1.9928 -0.7072 -0.7072 -0.3811 -0.3811 -0.1037 -0.1037 1.0544 1.0544 3.3246 3.3246 4.3154 4.3154 4.4198 4.4198 5.0508 5.0508 5.1760 5.1760 8.4649 8.4649 9.2895 9.2895 10.1943 10.1943 10.8727 10.8727 k = 0.0000 0.0000 1.3151 ( 4440 PWs) bands (ev): -20.2474 -20.2474 -20.2456 -20.2456 -11.2475 -11.2475 -10.6285 -10.6285 -5.2044 -5.2044 -5.1784 -5.1784 -4.4460 -4.4460 -4.3917 -4.3917 -4.2018 -4.2018 -4.1377 -4.1377 -2.1470 -2.1470 -1.9351 -1.9351 -0.6898 -0.6898 -0.4112 -0.4112 0.0011 0.0011 2.4425 2.4425 3.2793 3.2793 3.9539 3.9539 4.1039 4.1039 5.0193 5.0193 5.1291 5.1291 8.0558 8.0558 8.6618 8.6618 9.5915 9.5915 11.1626 11.1626 k = 0.0208 0.0086 1.3151 ( 4444 PWs) bands (ev): -20.2474 -20.2474 -20.2456 -20.2456 -11.2475 -11.2475 -10.6285 -10.6285 -5.2043 -5.2043 -5.1785 -5.1785 -4.4457 -4.4457 -4.3919 -4.3919 -4.2015 -4.2015 -4.1380 -4.1380 -2.1469 -2.1469 -1.9351 -1.9351 -0.6897 -0.6897 -0.4113 -0.4113 0.0011 0.0011 2.4425 2.4425 3.2792 3.2792 3.9544 3.9544 4.1034 4.1034 5.0196 5.0196 5.1289 5.1289 8.0567 8.0567 8.6603 8.6603 9.5933 9.5933 11.1613 11.1613 k = 0.0417 0.0171 1.3151 ( 4444 PWs) bands (ev): -20.2474 -20.2474 -20.2456 -20.2456 -11.2475 -11.2475 -10.6285 -10.6285 -5.2040 -5.2040 -5.1787 -5.1787 -4.4450 -4.4450 -4.3926 -4.3926 -4.2008 -4.2008 -4.1390 -4.1390 -2.1466 -2.1466 -1.9353 -1.9353 -0.6896 -0.6896 -0.4113 -0.4113 0.0010 0.0010 2.4426 2.4426 3.2789 3.2789 3.9558 3.9558 4.1016 4.1016 5.0205 5.0205 5.1283 5.1283 8.0592 8.0592 8.6560 8.6560 9.5983 9.5983 11.1529 11.1529 k = 0.0625 0.0257 1.3151 ( 4452 PWs) bands (ev): -20.2474 -20.2474 -20.2456 -20.2456 -11.2475 -11.2475 -10.6285 -10.6285 -5.2035 -5.2035 -5.1792 -5.1792 -4.4439 -4.4439 -4.3937 -4.3937 -4.1995 -4.1995 -4.1404 -4.1404 -2.1461 -2.1461 -1.9355 -1.9355 -0.6894 -0.6894 -0.4114 -0.4114 0.0008 0.0008 2.4427 2.4427 3.2785 3.2785 3.9580 3.9580 4.0988 4.0988 5.0219 5.0219 5.1274 5.1274 8.0634 8.0634 8.6492 8.6492 9.6064 9.6064 11.1345 11.1345 k = 0.0833 0.0343 1.3151 ( 4460 PWs) bands (ev): -20.2474 -20.2474 -20.2456 -20.2456 -11.2475 -11.2475 -10.6285 -10.6285 -5.2028 -5.2028 -5.1799 -5.1799 -4.4423 -4.4423 -4.3952 -4.3952 -4.1978 -4.1978 -4.1425 -4.1425 -2.1455 -2.1455 -1.9358 -1.9358 -0.6891 -0.6891 -0.4115 -0.4115 0.0007 0.0007 2.4428 2.4428 3.2780 3.2780 3.9611 3.9611 4.0950 4.0950 5.0239 5.0239 5.1261 5.1261 8.0689 8.0689 8.6401 8.6401 9.6171 9.6171 11.1088 11.1088 k = 0.1042 0.0428 1.3151 ( 4460 PWs) bands (ev): -20.2474 -20.2474 -20.2456 -20.2456 -11.2475 -11.2475 -10.6285 -10.6285 -5.2019 -5.2019 -5.1807 -5.1807 -4.4404 -4.4404 -4.3971 -4.3971 -4.1957 -4.1957 -4.1450 -4.1450 -2.1448 -2.1448 -1.9362 -1.9362 -0.6888 -0.6888 -0.4116 -0.4116 0.0005 0.0005 2.4430 2.4430 3.2774 3.2774 3.9650 3.9650 4.0903 4.0903 5.0262 5.0262 5.1246 5.1246 8.0755 8.0755 8.6294 8.6294 9.6300 9.6300 11.0784 11.0784 k = 0.1250 0.0514 1.3151 ( 4460 PWs) bands (ev): -20.2474 -20.2474 -20.2456 -20.2456 -11.2475 -11.2475 -10.6285 -10.6285 -5.2009 -5.2009 -5.1816 -5.1816 -4.4381 -4.4381 -4.3993 -4.3993 -4.1932 -4.1932 -4.1480 -4.1480 -2.1441 -2.1441 -1.9366 -1.9366 -0.6885 -0.6885 -0.4117 -0.4117 0.0003 0.0003 2.4431 2.4431 3.2768 3.2768 3.9694 3.9694 4.0849 4.0849 5.0287 5.0287 5.1228 5.1228 8.0829 8.0829 8.6176 8.6176 9.6442 9.6442 11.0459 11.0459 k = 0.1458 0.0599 1.3151 ( 4464 PWs) bands (ev): -20.2474 -20.2474 -20.2456 -20.2456 -11.2475 -11.2475 -10.6285 -10.6285 -5.1998 -5.1998 -5.1827 -5.1827 -4.4355 -4.4355 -4.4019 -4.4019 -4.1902 -4.1902 -4.1514 -4.1514 -2.1433 -2.1433 -1.9370 -1.9370 -0.6881 -0.6881 -0.4118 -0.4118 0.0000 0.0000 2.4433 2.4433 3.2761 3.2761 3.9743 3.9743 4.0791 4.0791 5.0313 5.0313 5.1210 5.1210 8.0906 8.0906 8.6056 8.6056 9.6589 9.6589 11.0135 11.0135 k = 0.1667 0.0685 1.3151 ( 4460 PWs) bands (ev): -20.2474 -20.2474 -20.2456 -20.2456 -11.2475 -11.2475 -10.6285 -10.6285 -5.1986 -5.1986 -5.1838 -5.1838 -4.4326 -4.4326 -4.4047 -4.4047 -4.1870 -4.1870 -4.1550 -4.1550 -2.1426 -2.1426 -1.9373 -1.9373 -0.6878 -0.6878 -0.4119 -0.4119 -0.0002 -0.0002 2.4434 2.4434 3.2755 3.2755 3.9794 3.9794 4.0732 4.0732 5.0339 5.0339 5.1192 5.1192 8.0981 8.0981 8.5942 8.5942 9.6730 9.6730 10.9834 10.9834 k = 0.1875 0.0771 1.3151 ( 4456 PWs) bands (ev): -20.2474 -20.2474 -20.2456 -20.2456 -11.2475 -11.2475 -10.6285 -10.6285 -5.1974 -5.1974 -5.1850 -5.1850 -4.4296 -4.4296 -4.4076 -4.4076 -4.1834 -4.1834 -4.1589 -4.1589 -2.1419 -2.1419 -1.9377 -1.9377 -0.6876 -0.6876 -0.4120 -0.4120 -0.0003 -0.0003 2.4436 2.4436 3.2750 3.2750 3.9843 3.9843 4.0676 4.0676 5.0361 5.0361 5.1176 5.1176 8.1047 8.1047 8.5841 8.5841 9.6856 9.6856 10.9574 10.9574 k = 0.2083 0.0856 1.3151 ( 4452 PWs) bands (ev): -20.2474 -20.2474 -20.2456 -20.2456 -11.2475 -11.2475 -10.6285 -10.6285 -5.1963 -5.1963 -5.1861 -5.1861 -4.4265 -4.4265 -4.4106 -4.4106 -4.1796 -4.1796 -4.1630 -4.1630 -2.1415 -2.1415 -1.9379 -1.9379 -0.6874 -0.6874 -0.4121 -0.4121 -0.0005 -0.0005 2.4437 2.4437 3.2746 3.2746 3.9886 3.9886 4.0627 4.0627 5.0380 5.0380 5.1163 5.1163 8.1100 8.1100 8.5762 8.5762 9.6954 9.6954 10.9375 10.9375 k = 0.2292 0.0942 1.3151 ( 4448 PWs) bands (ev): -20.2474 -20.2474 -20.2456 -20.2456 -11.2475 -11.2475 -10.6285 -10.6285 -5.1955 -5.1955 -5.1869 -5.1869 -4.4238 -4.4238 -4.4133 -4.4133 -4.1757 -4.1757 -4.1671 -4.1671 -2.1411 -2.1411 -1.9381 -1.9381 -0.6872 -0.6872 -0.4121 -0.4121 -0.0006 -0.0006 2.4438 2.4438 3.2744 3.2744 3.9916 3.9916 4.0594 4.0594 5.0391 5.0391 5.1155 5.1155 8.1134 8.1134 8.5712 8.5712 9.7018 9.7018 10.9249 10.9249 k = 0.2500 0.1028 1.3151 ( 4448 PWs) bands (ev): -20.2474 -20.2474 -20.2456 -20.2456 -11.2475 -11.2475 -10.6285 -10.6285 -5.1952 -5.1952 -5.1872 -5.1872 -4.4225 -4.4225 -4.4147 -4.4147 -4.1726 -4.1726 -4.1702 -4.1702 -2.1410 -2.1410 -1.9381 -1.9381 -0.6872 -0.6872 -0.4121 -0.4121 -0.0006 -0.0006 2.4438 2.4438 3.2743 3.2743 3.9927 3.9927 4.0582 4.0582 5.0395 5.0395 5.1152 5.1152 8.1146 8.1146 8.5694 8.5694 9.7039 9.7039 10.9206 10.9206 Writing output data file Rb2HgO2.save init_run : 0.50s CPU 0.70s WALL ( 1 calls) electrons : 338.05s CPU 341.57s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.07s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 338.05s CPU 341.56s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.02s WALL ( 1 calls) newd : 0.11s CPU 0.14s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 329 calls) cegterg : 314.07s CPU 317.03s WALL ( 664 calls) Called by sum_band: Called by *egterg: h_psi : 241.82s CPU 244.54s WALL ( 9764 calls) s_psi : 6.66s CPU 6.22s WALL ( 9764 calls) g_psi : 0.36s CPU 0.34s WALL ( 8771 calls) cdiaghg : 63.72s CPU 64.58s WALL ( 9100 calls) cegterg:over : 7.84s CPU 8.21s WALL ( 8771 calls) cegterg:upda : 7.95s CPU 7.57s WALL ( 8771 calls) cegterg:last : 3.78s CPU 3.81s WALL ( 1651 calls) cdiaghg:chol : 3.94s CPU 3.72s WALL ( 9100 calls) cdiaghg:inve : 2.17s CPU 2.45s WALL ( 9100 calls) cdiaghg:para : 3.63s CPU 3.82s WALL ( 18200 calls) Called by h_psi: h_psi:vloc : 227.17s CPU 229.52s WALL ( 9764 calls) h_psi:vnl : 14.37s CPU 14.72s WALL ( 9764 calls) add_vuspsi : 6.98s CPU 7.13s WALL ( 9764 calls) General routines calbec : 7.37s CPU 7.56s WALL ( 9764 calls) fft : 0.02s CPU 0.02s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 206.07s CPU 208.33s WALL ( 1031116 calls) interpolate : 0.00s CPU 0.01s WALL ( 4 calls) davcio : 0.22s CPU 0.25s WALL ( 658 calls) Parallel routines fft_scatter : 59.95s CPU 60.79s WALL ( 1031139 calls) PWSCF : 5m54.92s CPU 6m13.61s WALL This run was terminated on: 19:54:20 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=