Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:32:26 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: ./Al2Cu.save/ file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per 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 39 30 8 1033 695 109 Max 40 31 9 1039 721 114 Sum 1405 1089 313 37307 25519 4039 bravais-lattice index = 14 lattice parameter (alat) = 9.3251 a.u. unit-cell volume = 605.7135 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.325090 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.244195 celldm(5)= -0.244195 celldm(6)= -0.511610 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.511610 0.859218 0.000000 ) a(3) = ( -0.244195 -0.429609 0.869370 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.595436 0.575129 ) b(2) = ( 0.000000 1.163849 0.575129 ) b(3) = ( 0.000000 0.000000 1.150258 ) PseudoPot. # 1 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Al 3.00 26.98150 Al( 1.00) Cu 11.00 63.54600 Cu( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 337 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 2) = ( 0.0000000 0.0000000 0.0155440), wk = 0.0029674 k( 3) = ( 0.0000000 0.0000000 0.0310881), wk = 0.0029674 k( 4) = ( 0.0000000 0.0000000 0.0466321), wk = 0.0029674 k( 5) = ( 0.0000000 0.0000000 0.0621761), wk = 0.0029674 k( 6) = ( 0.0000000 0.0000000 0.0777201), wk = 0.0029674 k( 7) = ( 0.0000000 0.0000000 0.0932641), wk = 0.0029674 k( 8) = ( 0.0000000 0.0000000 0.1088082), wk = 0.0029674 k( 9) = ( 0.0000000 0.0000000 0.1243522), wk = 0.0029674 k( 10) = ( 0.0000000 0.0000000 0.1398962), wk = 0.0029674 k( 11) = ( 0.0000000 0.0000000 0.1554402), wk = 0.0029674 k( 12) = ( 0.0000000 0.0000000 0.1709843), wk = 0.0029674 k( 13) = ( 0.0000000 0.0000000 0.1865283), wk = 0.0029674 k( 14) = ( 0.0000000 0.0000000 0.2020723), wk = 0.0029674 k( 15) = ( 0.0000000 0.0000000 0.2176163), wk = 0.0029674 k( 16) = ( 0.0000000 0.0000000 0.2331604), wk = 0.0029674 k( 17) = ( 0.0000000 0.0000000 0.2487044), wk = 0.0029674 k( 18) = ( 0.0000000 0.0000000 0.2642484), wk = 0.0029674 k( 19) = ( 0.0000000 0.0000000 0.2797924), wk = 0.0029674 k( 20) = ( 0.0000000 0.0000000 0.2953365), wk = 0.0029674 k( 21) = ( 0.0000000 0.0000000 0.3108805), wk = 0.0029674 k( 22) = ( 0.0000000 0.0000000 0.3264245), wk = 0.0029674 k( 23) = ( 0.0000000 0.0000000 0.3419685), wk = 0.0029674 k( 24) = ( 0.0000000 0.0000000 0.3575126), wk = 0.0029674 k( 25) = ( 0.0000000 0.0000000 0.3730566), wk = 0.0029674 k( 26) = ( 0.0000000 0.0000000 0.3886006), wk = 0.0029674 k( 27) = ( 0.0000000 0.0000000 0.4041446), wk = 0.0029674 k( 28) = ( 0.0000000 0.0000000 0.4196886), wk = 0.0029674 k( 29) = ( 0.0000000 0.0000000 0.4352327), wk = 0.0029674 k( 30) = ( 0.0000000 0.0000000 0.4507767), wk = 0.0029674 k( 31) = ( 0.0000000 0.0000000 0.4663207), wk = 0.0029674 k( 32) = ( 0.0000000 0.0000000 0.4818648), wk = 0.0029674 k( 33) = ( 0.0000000 0.0000000 0.4974088), wk = 0.0029674 k( 34) = ( 0.0000000 0.0000000 0.5129528), wk = 0.0029674 k( 35) = ( 0.0000000 0.0000000 0.5284968), wk = 0.0029674 k( 36) = ( 0.0000000 0.0000000 0.5440408), wk = 0.0029674 k( 37) = ( 0.0000000 0.0000000 0.5595849), wk = 0.0029674 k( 38) = ( 0.0000000 0.0000000 0.5751289), wk = 0.0029674 k( 39) = ( 0.0000000 0.0000000 0.5751289), wk = 0.0029674 k( 40) = ( -0.0135135 0.0076813 0.5751289), wk = 0.0029674 k( 41) = ( -0.0270270 0.0153625 0.5751289), wk = 0.0029674 k( 42) = ( -0.0405405 0.0230438 0.5751289), wk = 0.0029674 k( 43) = ( -0.0540540 0.0307250 0.5751289), wk = 0.0029674 k( 44) = ( -0.0675676 0.0384063 0.5751289), wk = 0.0029674 k( 45) = ( -0.0810811 0.0460875 0.5751289), wk = 0.0029674 k( 46) = ( -0.0945946 0.0537688 0.5751289), wk = 0.0029674 k( 47) = ( -0.1081081 0.0614500 0.5751289), wk = 0.0029674 k( 48) = ( -0.1216216 0.0691313 0.5751289), wk = 0.0029674 k( 49) = ( -0.1351351 0.0768125 0.5751289), wk = 0.0029674 k( 50) = ( -0.1486486 0.0844938 0.5751289), wk = 0.0029674 k( 51) = ( -0.1621622 0.0921750 0.5751289), wk = 0.0029674 k( 52) = ( -0.1756757 0.0998563 0.5751289), wk = 0.0029674 k( 53) = ( -0.1891892 0.1075375 0.5751289), wk = 0.0029674 k( 54) = ( -0.2027027 0.1152188 0.5751289), wk = 0.0029674 k( 55) = ( -0.2162162 0.1229000 0.5751289), wk = 0.0029674 k( 56) = ( -0.2297297 0.1305813 0.5751289), wk = 0.0029674 k( 57) = ( -0.2432432 0.1382625 0.5751289), wk = 0.0029674 k( 58) = ( -0.2567568 0.1459438 0.5751289), wk = 0.0029674 k( 59) = ( -0.2702703 0.1536251 0.5751289), wk = 0.0029674 k( 60) = ( -0.2837838 0.1613063 0.5751289), wk = 0.0029674 k( 61) = ( -0.2972973 0.1689876 0.5751289), wk = 0.0029674 k( 62) = ( -0.3108108 0.1766688 0.5751289), wk = 0.0029674 k( 63) = ( -0.3243243 0.1843501 0.5751289), wk = 0.0029674 k( 64) = ( -0.3378378 0.1920313 0.5751289), wk = 0.0029674 k( 65) = ( -0.3513514 0.1997126 0.5751289), wk = 0.0029674 k( 66) = ( -0.3648649 0.2073938 0.5751289), wk = 0.0029674 k( 67) = ( -0.3783784 0.2150751 0.5751289), wk = 0.0029674 k( 68) = ( -0.3918919 0.2227563 0.5751289), wk = 0.0029674 k( 69) = ( -0.4054054 0.2304376 0.5751289), wk = 0.0029674 k( 70) = ( -0.4189189 0.2381188 0.5751289), wk = 0.0029674 k( 71) = ( -0.4324324 0.2458001 0.5751289), wk = 0.0029674 k( 72) = ( -0.4459459 0.2534813 0.5751289), wk = 0.0029674 k( 73) = ( -0.4594595 0.2611626 0.5751289), wk = 0.0029674 k( 74) = ( -0.4729730 0.2688438 0.5751289), wk = 0.0029674 k( 75) = ( -0.4864865 0.2765251 0.5751289), wk = 0.0029674 k( 76) = ( -0.5000000 0.2842063 0.5751289), wk = 0.0029674 k( 77) = ( -0.5000000 0.2842063 0.5751289), wk = 0.0029674 k( 78) = ( -0.4903846 0.2787408 0.5640687), wk = 0.0029674 k( 79) = ( -0.4807692 0.2732753 0.5530086), wk = 0.0029674 k( 80) = ( -0.4711538 0.2678098 0.5419484), wk = 0.0029674 k( 81) = ( -0.4615385 0.2623443 0.5308882), wk = 0.0029674 k( 82) = ( -0.4519231 0.2568788 0.5198280), wk = 0.0029674 k( 83) = ( -0.4423077 0.2514133 0.5087679), wk = 0.0029674 k( 84) = ( -0.4326923 0.2459478 0.4977077), wk = 0.0029674 k( 85) = ( -0.4230769 0.2404823 0.4866475), wk = 0.0029674 k( 86) = ( -0.4134615 0.2350168 0.4755874), wk = 0.0029674 k( 87) = ( -0.4038462 0.2295513 0.4645272), wk = 0.0029674 k( 88) = ( -0.3942308 0.2240858 0.4534670), wk = 0.0029674 k( 89) = ( -0.3846154 0.2186203 0.4424068), wk = 0.0029674 k( 90) = ( -0.3750000 0.2131548 0.4313467), wk = 0.0029674 k( 91) = ( -0.3653846 0.2076893 0.4202865), wk = 0.0029674 k( 92) = ( -0.3557692 0.2022237 0.4092263), wk = 0.0029674 k( 93) = ( -0.3461538 0.1967582 0.3981662), wk = 0.0029674 k( 94) = ( -0.3365385 0.1912927 0.3871060), wk = 0.0029674 k( 95) = ( -0.3269231 0.1858272 0.3760458), wk = 0.0029674 k( 96) = ( -0.3173077 0.1803617 0.3649856), wk = 0.0029674 k( 97) = ( -0.3076923 0.1748962 0.3539255), wk = 0.0029674 k( 98) = ( -0.2980769 0.1694307 0.3428653), wk = 0.0029674 k( 99) = ( -0.2884615 0.1639652 0.3318051), wk = 0.0029674 k( 100) = ( -0.2788462 0.1584997 0.3207450), wk = 0.0029674 k( 101) = ( -0.2692308 0.1530342 0.3096848), wk = 0.0029674 k( 102) = ( -0.2596154 0.1475687 0.2986246), wk = 0.0029674 k( 103) = ( -0.2500000 0.1421032 0.2875644), wk = 0.0029674 k( 104) = ( -0.2403846 0.1366377 0.2765043), wk = 0.0029674 k( 105) = ( -0.2307692 0.1311722 0.2654441), wk = 0.0029674 k( 106) = ( -0.2211539 0.1257067 0.2543839), wk = 0.0029674 k( 107) = ( -0.2115385 0.1202411 0.2433238), wk = 0.0029674 k( 108) = ( -0.2019231 0.1147756 0.2322636), wk = 0.0029674 k( 109) = ( -0.1923077 0.1093101 0.2212034), wk = 0.0029674 k( 110) = ( -0.1826923 0.1038446 0.2101433), wk = 0.0029674 k( 111) = ( -0.1730769 0.0983791 0.1990831), wk = 0.0029674 k( 112) = ( -0.1634615 0.0929136 0.1880229), wk = 0.0029674 k( 113) = ( -0.1538461 0.0874481 0.1769627), wk = 0.0029674 k( 114) = ( -0.1442308 0.0819826 0.1659026), wk = 0.0029674 k( 115) = ( -0.1346154 0.0765171 0.1548424), wk = 0.0029674 k( 116) = ( -0.1250000 0.0710516 0.1437822), wk = 0.0029674 k( 117) = ( -0.1153846 0.0655861 0.1327221), wk = 0.0029674 k( 118) = ( -0.1057692 0.0601206 0.1216619), wk = 0.0029674 k( 119) = ( -0.0961538 0.0546551 0.1106017), wk = 0.0029674 k( 120) = ( -0.0865385 0.0491896 0.0995415), wk = 0.0029674 k( 121) = ( -0.0769231 0.0437241 0.0884814), wk = 0.0029674 k( 122) = ( -0.0673077 0.0382585 0.0774212), wk = 0.0029674 k( 123) = ( -0.0576923 0.0327930 0.0663610), wk = 0.0029674 k( 124) = ( -0.0480769 0.0273275 0.0553009), wk = 0.0029674 k( 125) = ( -0.0384615 0.0218620 0.0442407), wk = 0.0029674 k( 126) = ( -0.0288462 0.0163965 0.0331805), wk = 0.0029674 k( 127) = ( -0.0192308 0.0109310 0.0221203), wk = 0.0029674 k( 128) = ( -0.0096154 0.0054655 0.0110602), wk = 0.0029674 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 131) = ( 0.0076212 0.0134079 -0.0000000), wk = 0.0029674 k( 132) = ( 0.0152425 0.0268158 -0.0000000), wk = 0.0029674 k( 133) = ( 0.0228637 0.0402238 -0.0000000), wk = 0.0029674 k( 134) = ( 0.0304849 0.0536317 -0.0000000), wk = 0.0029674 k( 135) = ( 0.0381062 0.0670396 -0.0000000), wk = 0.0029674 k( 136) = ( 0.0457274 0.0804475 -0.0000000), wk = 0.0029674 k( 137) = ( 0.0533486 0.0938554 -0.0000000), wk = 0.0029674 k( 138) = ( 0.0609698 0.1072634 -0.0000000), wk = 0.0029674 k( 139) = ( 0.0685911 0.1206713 -0.0000000), wk = 0.0029674 k( 140) = ( 0.0762123 0.1340792 -0.0000000), wk = 0.0029674 k( 141) = ( 0.0838335 0.1474871 -0.0000000), wk = 0.0029674 k( 142) = ( 0.0914548 0.1608950 -0.0000000), wk = 0.0029674 k( 143) = ( 0.0990760 0.1743030 -0.0000000), wk = 0.0029674 k( 144) = ( 0.1066972 0.1877109 -0.0000000), wk = 0.0029674 k( 145) = ( 0.1143185 0.2011188 -0.0000000), wk = 0.0029674 k( 146) = ( 0.1219397 0.2145267 -0.0000000), wk = 0.0029674 k( 147) = ( 0.1295609 0.2279346 -0.0000000), wk = 0.0029674 k( 148) = ( 0.1371822 0.2413425 -0.0000000), wk = 0.0029674 k( 149) = ( 0.1448034 0.2547505 -0.0000000), wk = 0.0029674 k( 150) = ( 0.1524246 0.2681584 -0.0000000), wk = 0.0029674 k( 151) = ( 0.1600459 0.2815663 -0.0000000), wk = 0.0029674 k( 152) = ( 0.1676671 0.2949742 -0.0000000), wk = 0.0029674 k( 153) = ( 0.1752883 0.3083821 -0.0000000), wk = 0.0029674 k( 154) = ( 0.1829096 0.3217901 -0.0000000), wk = 0.0029674 k( 155) = ( 0.1905308 0.3351980 -0.0000000), wk = 0.0029674 k( 156) = ( 0.1981520 0.3486059 -0.0000000), wk = 0.0029674 k( 157) = ( 0.2057732 0.3620138 -0.0000000), wk = 0.0029674 k( 158) = ( 0.2133945 0.3754217 -0.0000000), wk = 0.0029674 k( 159) = ( 0.2210157 0.3888297 -0.0000000), wk = 0.0029674 k( 160) = ( 0.2286369 0.4022376 -0.0000000), wk = 0.0029674 k( 161) = ( 0.2362582 0.4156455 -0.0000000), wk = 0.0029674 k( 162) = ( 0.2438794 0.4290534 -0.0000000), wk = 0.0029674 k( 163) = ( 0.2515006 0.4424613 -0.0000000), wk = 0.0029674 k( 164) = ( 0.2591219 0.4558692 -0.0000000), wk = 0.0029674 k( 165) = ( 0.2667431 0.4692772 -0.0000000), wk = 0.0029674 k( 166) = ( 0.2743643 0.4826851 -0.0000000), wk = 0.0029674 k( 167) = ( 0.2819856 0.4960930 -0.0000000), wk = 0.0029674 k( 168) = ( 0.2896068 0.5095009 -0.0000000), wk = 0.0029674 k( 169) = ( 0.2972280 0.5229088 -0.0000000), wk = 0.0029674 k( 170) = ( 0.3048493 0.5363168 -0.0000000), wk = 0.0029674 k( 171) = ( 0.3124705 0.5497247 -0.0000000), wk = 0.0029674 k( 172) = ( 0.3200917 0.5631326 -0.0000000), wk = 0.0029674 k( 173) = ( 0.3277130 0.5765405 -0.0000000), wk = 0.0029674 k( 174) = ( 0.3353342 0.5899484 -0.0000000), wk = 0.0029674 k( 175) = ( 0.3429554 0.6033564 -0.0000000), wk = 0.0029674 k( 176) = ( 0.3505766 0.6167643 -0.0000000), wk = 0.0029674 k( 177) = ( 0.3581979 0.6301722 -0.0000000), wk = 0.0029674 k( 178) = ( 0.3658191 0.6435801 -0.0000000), wk = 0.0029674 k( 179) = ( 0.3734403 0.6569880 -0.0000000), wk = 0.0029674 k( 180) = ( 0.3810616 0.6703960 -0.0000000), wk = 0.0029674 k( 181) = ( 0.3886828 0.6838039 -0.0000000), wk = 0.0029674 k( 182) = ( 0.3963040 0.6972118 -0.0000000), wk = 0.0029674 k( 183) = ( 0.4039253 0.7106197 -0.0000000), wk = 0.0029674 k( 184) = ( 0.4115465 0.7240276 -0.0000000), wk = 0.0029674 k( 185) = ( 0.4115465 0.7240276 -0.0000000), wk = 0.0029674 k( 186) = ( 0.4077896 0.7174182 0.0133751), wk = 0.0029674 k( 187) = ( 0.4040327 0.7108087 0.0267502), wk = 0.0029674 k( 188) = ( 0.4002758 0.7041993 0.0401253), wk = 0.0029674 k( 189) = ( 0.3965189 0.6975898 0.0535004), wk = 0.0029674 k( 190) = ( 0.3927620 0.6909804 0.0668755), wk = 0.0029674 k( 191) = ( 0.3890051 0.6843709 0.0802505), wk = 0.0029674 k( 192) = ( 0.3852482 0.6777615 0.0936256), wk = 0.0029674 k( 193) = ( 0.3814913 0.6711520 0.1070007), wk = 0.0029674 k( 194) = ( 0.3777344 0.6645426 0.1203758), wk = 0.0029674 k( 195) = ( 0.3739775 0.6579331 0.1337509), wk = 0.0029674 k( 196) = ( 0.3702206 0.6513237 0.1471260), wk = 0.0029674 k( 197) = ( 0.3664637 0.6447142 0.1605011), wk = 0.0029674 k( 198) = ( 0.3627069 0.6381048 0.1738762), wk = 0.0029674 k( 199) = ( 0.3589500 0.6314953 0.1872513), wk = 0.0029674 k( 200) = ( 0.3551931 0.6248859 0.2006264), wk = 0.0029674 k( 201) = ( 0.3514362 0.6182764 0.2140014), wk = 0.0029674 k( 202) = ( 0.3476793 0.6116670 0.2273765), wk = 0.0029674 k( 203) = ( 0.3439224 0.6050575 0.2407516), wk = 0.0029674 k( 204) = ( 0.3401655 0.5984481 0.2541267), wk = 0.0029674 k( 205) = ( 0.3364086 0.5918386 0.2675018), wk = 0.0029674 k( 206) = ( 0.3326517 0.5852292 0.2808769), wk = 0.0029674 k( 207) = ( 0.3288948 0.5786197 0.2942520), wk = 0.0029674 k( 208) = ( 0.3251379 0.5720103 0.3076271), wk = 0.0029674 k( 209) = ( 0.3213810 0.5654008 0.3210022), wk = 0.0029674 k( 210) = ( 0.3176241 0.5587914 0.3343773), wk = 0.0029674 k( 211) = ( 0.3138672 0.5521819 0.3477524), wk = 0.0029674 k( 212) = ( 0.3101103 0.5455725 0.3611274), wk = 0.0029674 k( 213) = ( 0.3063534 0.5389630 0.3745025), wk = 0.0029674 k( 214) = ( 0.3025965 0.5323536 0.3878776), wk = 0.0029674 k( 215) = ( 0.2988396 0.5257441 0.4012527), wk = 0.0029674 k( 216) = ( 0.2950827 0.5191347 0.4146278), wk = 0.0029674 k( 217) = ( 0.2913258 0.5125252 0.4280029), wk = 0.0029674 k( 218) = ( 0.2875689 0.5059158 0.4413780), wk = 0.0029674 k( 219) = ( 0.2838121 0.4993063 0.4547531), wk = 0.0029674 k( 220) = ( 0.2800552 0.4926969 0.4681282), wk = 0.0029674 k( 221) = ( 0.2762983 0.4860874 0.4815033), wk = 0.0029674 k( 222) = ( 0.2725414 0.4794780 0.4948784), wk = 0.0029674 k( 223) = ( 0.2687845 0.4728685 0.5082534), wk = 0.0029674 k( 224) = ( 0.2650276 0.4662591 0.5216285), wk = 0.0029674 k( 225) = ( 0.2612707 0.4596496 0.5350036), wk = 0.0029674 k( 226) = ( 0.2575138 0.4530402 0.5483787), wk = 0.0029674 k( 227) = ( 0.2537569 0.4464307 0.5617538), wk = 0.0029674 k( 228) = ( 0.2500000 0.4398213 0.5751289), wk = 0.0029674 k( 229) = ( 0.2500000 0.4398213 0.5751289), wk = 0.0029674 k( 230) = ( 0.2403846 0.4452868 0.5640687), wk = 0.0029674 k( 231) = ( 0.2307692 0.4507523 0.5530086), wk = 0.0029674 k( 232) = ( 0.2211539 0.4562178 0.5419484), wk = 0.0029674 k( 233) = ( 0.2115385 0.4616833 0.5308882), wk = 0.0029674 k( 234) = ( 0.2019231 0.4671488 0.5198280), wk = 0.0029674 k( 235) = ( 0.1923077 0.4726143 0.5087679), wk = 0.0029674 k( 236) = ( 0.1826923 0.4780798 0.4977077), wk = 0.0029674 k( 237) = ( 0.1730769 0.4835453 0.4866475), wk = 0.0029674 k( 238) = ( 0.1634615 0.4890108 0.4755874), wk = 0.0029674 k( 239) = ( 0.1538461 0.4944764 0.4645272), wk = 0.0029674 k( 240) = ( 0.1442308 0.4999419 0.4534670), wk = 0.0029674 k( 241) = ( 0.1346154 0.5054074 0.4424068), wk = 0.0029674 k( 242) = ( 0.1250000 0.5108729 0.4313467), wk = 0.0029674 k( 243) = ( 0.1153846 0.5163384 0.4202865), wk = 0.0029674 k( 244) = ( 0.1057692 0.5218039 0.4092263), wk = 0.0029674 k( 245) = ( 0.0961538 0.5272694 0.3981662), wk = 0.0029674 k( 246) = ( 0.0865385 0.5327349 0.3871060), wk = 0.0029674 k( 247) = ( 0.0769231 0.5382004 0.3760458), wk = 0.0029674 k( 248) = ( 0.0673077 0.5436659 0.3649856), wk = 0.0029674 k( 249) = ( 0.0576923 0.5491314 0.3539255), wk = 0.0029674 k( 250) = ( 0.0480769 0.5545969 0.3428653), wk = 0.0029674 k( 251) = ( 0.0384615 0.5600624 0.3318051), wk = 0.0029674 k( 252) = ( 0.0288462 0.5655279 0.3207450), wk = 0.0029674 k( 253) = ( 0.0192308 0.5709934 0.3096848), wk = 0.0029674 k( 254) = ( 0.0096154 0.5764590 0.2986246), wk = 0.0029674 k( 255) = ( 0.0000000 0.5819245 0.2875644), wk = 0.0029674 k( 256) = ( 0.0000000 0.5819245 0.2875644), wk = 0.0029674 k( 257) = ( -0.0121043 0.5777449 0.2960222), wk = 0.0029674 k( 258) = ( -0.0242086 0.5735655 0.3044800), wk = 0.0029674 k( 259) = ( -0.0363129 0.5693859 0.3129378), wk = 0.0029674 k( 260) = ( -0.0484172 0.5652064 0.3213956), wk = 0.0029674 k( 261) = ( -0.0605215 0.5610269 0.3298533), wk = 0.0029674 k( 262) = ( -0.0726259 0.5568474 0.3383111), wk = 0.0029674 k( 263) = ( -0.0847302 0.5526679 0.3467689), wk = 0.0029674 k( 264) = ( -0.0968345 0.5484884 0.3552267), wk = 0.0029674 k( 265) = ( -0.1089388 0.5443089 0.3636844), wk = 0.0029674 k( 266) = ( -0.1210431 0.5401294 0.3721422), wk = 0.0029674 k( 267) = ( -0.1331474 0.5359499 0.3806000), wk = 0.0029674 k( 268) = ( -0.1452517 0.5317704 0.3890578), wk = 0.0029674 k( 269) = ( -0.1573560 0.5275909 0.3975156), wk = 0.0029674 k( 270) = ( -0.1694603 0.5234114 0.4059733), wk = 0.0029674 k( 271) = ( -0.1815646 0.5192319 0.4144311), wk = 0.0029674 k( 272) = ( -0.1936689 0.5150524 0.4228889), wk = 0.0029674 k( 273) = ( -0.2057732 0.5108729 0.4313467), wk = 0.0029674 k( 274) = ( -0.2178776 0.5066934 0.4398044), wk = 0.0029674 k( 275) = ( -0.2299819 0.5025139 0.4482622), wk = 0.0029674 k( 276) = ( -0.2420862 0.4983344 0.4567200), wk = 0.0029674 k( 277) = ( -0.2541905 0.4941549 0.4651778), wk = 0.0029674 k( 278) = ( -0.2662948 0.4899753 0.4736356), wk = 0.0029674 k( 279) = ( -0.2783991 0.4857958 0.4820933), wk = 0.0029674 k( 280) = ( -0.2905034 0.4816163 0.4905511), wk = 0.0029674 k( 281) = ( -0.3026077 0.4774368 0.4990089), wk = 0.0029674 k( 282) = ( -0.3147120 0.4732573 0.5074667), wk = 0.0029674 k( 283) = ( -0.3268163 0.4690778 0.5159244), wk = 0.0029674 k( 284) = ( -0.3389206 0.4648983 0.5243822), wk = 0.0029674 k( 285) = ( -0.3510250 0.4607188 0.5328400), wk = 0.0029674 k( 286) = ( -0.3631293 0.4565393 0.5412978), wk = 0.0029674 k( 287) = ( -0.3752336 0.4523598 0.5497556), wk = 0.0029674 k( 288) = ( -0.3873379 0.4481803 0.5582133), wk = 0.0029674 k( 289) = ( -0.3994422 0.4440008 0.5666711), wk = 0.0029674 k( 290) = ( -0.4115465 0.4398213 0.5751289), wk = 0.0029674 k( 291) = ( -0.4115465 0.4398213 0.5751289), wk = 0.0029674 k( 292) = ( -0.4189176 0.4268534 0.5751289), wk = 0.0029674 k( 293) = ( -0.4262887 0.4138855 0.5751289), wk = 0.0029674 k( 294) = ( -0.4336599 0.4009175 0.5751289), wk = 0.0029674 k( 295) = ( -0.4410310 0.3879496 0.5751289), wk = 0.0029674 k( 296) = ( -0.4484021 0.3749817 0.5751289), wk = 0.0029674 k( 297) = ( -0.4557733 0.3620138 0.5751289), wk = 0.0029674 k( 298) = ( -0.4631444 0.3490459 0.5751289), wk = 0.0029674 k( 299) = ( -0.4705155 0.3360780 0.5751289), wk = 0.0029674 k( 300) = ( -0.4778866 0.3231101 0.5751289), wk = 0.0029674 k( 301) = ( -0.4852577 0.3101422 0.5751289), wk = 0.0029674 k( 302) = ( -0.4926289 0.2971743 0.5751289), wk = 0.0029674 k( 303) = ( -0.5000000 0.2842063 0.5751289), wk = 0.0029674 k( 304) = ( 0.0000000 0.0000000 0.5751289), wk = 0.0029674 k( 305) = ( 0.0075758 0.0133279 0.5751289), wk = 0.0029674 k( 306) = ( 0.0151515 0.0266558 0.5751289), wk = 0.0029674 k( 307) = ( 0.0227273 0.0399837 0.5751289), wk = 0.0029674 k( 308) = ( 0.0303030 0.0533117 0.5751289), wk = 0.0029674 k( 309) = ( 0.0378788 0.0666396 0.5751289), wk = 0.0029674 k( 310) = ( 0.0454546 0.0799675 0.5751289), wk = 0.0029674 k( 311) = ( 0.0530303 0.0932954 0.5751289), wk = 0.0029674 k( 312) = ( 0.0606061 0.1066233 0.5751289), wk = 0.0029674 k( 313) = ( 0.0681818 0.1199513 0.5751289), wk = 0.0029674 k( 314) = ( 0.0757576 0.1332792 0.5751289), wk = 0.0029674 k( 315) = ( 0.0833333 0.1466071 0.5751289), wk = 0.0029674 k( 316) = ( 0.0909091 0.1599350 0.5751289), wk = 0.0029674 k( 317) = ( 0.0984848 0.1732629 0.5751289), wk = 0.0029674 k( 318) = ( 0.1060606 0.1865909 0.5751289), wk = 0.0029674 k( 319) = ( 0.1136364 0.1999188 0.5751289), wk = 0.0029674 k( 320) = ( 0.1212121 0.2132467 0.5751289), wk = 0.0029674 k( 321) = ( 0.1287879 0.2265746 0.5751289), wk = 0.0029674 k( 322) = ( 0.1363636 0.2399025 0.5751289), wk = 0.0029674 k( 323) = ( 0.1439394 0.2532304 0.5751289), wk = 0.0029674 k( 324) = ( 0.1515151 0.2665584 0.5751289), wk = 0.0029674 k( 325) = ( 0.1590909 0.2798863 0.5751289), wk = 0.0029674 k( 326) = ( 0.1666667 0.2932142 0.5751289), wk = 0.0029674 k( 327) = ( 0.1742424 0.3065421 0.5751289), wk = 0.0029674 k( 328) = ( 0.1818182 0.3198700 0.5751289), wk = 0.0029674 k( 329) = ( 0.1893939 0.3331979 0.5751289), wk = 0.0029674 k( 330) = ( 0.1969697 0.3465259 0.5751289), wk = 0.0029674 k( 331) = ( 0.2045454 0.3598538 0.5751289), wk = 0.0029674 k( 332) = ( 0.2121212 0.3731817 0.5751289), wk = 0.0029674 k( 333) = ( 0.2196970 0.3865096 0.5751289), wk = 0.0029674 k( 334) = ( 0.2272727 0.3998375 0.5751289), wk = 0.0029674 k( 335) = ( 0.2348485 0.4131654 0.5751289), wk = 0.0029674 k( 336) = ( 0.2424242 0.4264934 0.5751289), wk = 0.0029674 k( 337) = ( 0.2500000 0.4398213 0.5751289), wk = 0.0029674 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 2) = ( 0.0000000 0.0000000 0.0135135), wk = 0.0029674 k( 3) = ( 0.0000000 0.0000000 0.0270270), wk = 0.0029674 k( 4) = ( 0.0000000 0.0000000 0.0405405), wk = 0.0029674 k( 5) = ( 0.0000000 0.0000000 0.0540540), wk = 0.0029674 k( 6) = ( 0.0000000 0.0000000 0.0675676), wk = 0.0029674 k( 7) = ( 0.0000000 0.0000000 0.0810811), wk = 0.0029674 k( 8) = ( 0.0000000 0.0000000 0.0945946), wk = 0.0029674 k( 9) = ( 0.0000000 0.0000000 0.1081081), wk = 0.0029674 k( 10) = ( 0.0000000 0.0000000 0.1216216), wk = 0.0029674 k( 11) = ( 0.0000000 0.0000000 0.1351351), wk = 0.0029674 k( 12) = ( 0.0000000 0.0000000 0.1486487), wk = 0.0029674 k( 13) = ( 0.0000000 0.0000000 0.1621622), wk = 0.0029674 k( 14) = ( 0.0000000 0.0000000 0.1756757), wk = 0.0029674 k( 15) = ( 0.0000000 0.0000000 0.1891892), wk = 0.0029674 k( 16) = ( 0.0000000 0.0000000 0.2027027), wk = 0.0029674 k( 17) = ( 0.0000000 0.0000000 0.2162162), wk = 0.0029674 k( 18) = ( 0.0000000 0.0000000 0.2297297), wk = 0.0029674 k( 19) = ( 0.0000000 0.0000000 0.2432432), wk = 0.0029674 k( 20) = ( 0.0000000 0.0000000 0.2567568), wk = 0.0029674 k( 21) = ( 0.0000000 0.0000000 0.2702703), wk = 0.0029674 k( 22) = ( 0.0000000 0.0000000 0.2837838), wk = 0.0029674 k( 23) = ( 0.0000000 0.0000000 0.2972973), wk = 0.0029674 k( 24) = ( 0.0000000 0.0000000 0.3108108), wk = 0.0029674 k( 25) = ( 0.0000000 0.0000000 0.3243243), wk = 0.0029674 k( 26) = ( 0.0000000 0.0000000 0.3378378), wk = 0.0029674 k( 27) = ( 0.0000000 0.0000000 0.3513514), wk = 0.0029674 k( 28) = ( 0.0000000 0.0000000 0.3648649), wk = 0.0029674 k( 29) = ( 0.0000000 0.0000000 0.3783784), wk = 0.0029674 k( 30) = ( 0.0000000 0.0000000 0.3918919), wk = 0.0029674 k( 31) = ( 0.0000000 0.0000000 0.4054054), wk = 0.0029674 k( 32) = ( 0.0000000 0.0000000 0.4189189), wk = 0.0029674 k( 33) = ( 0.0000000 0.0000000 0.4324324), wk = 0.0029674 k( 34) = ( 0.0000000 0.0000000 0.4459459), wk = 0.0029674 k( 35) = ( 0.0000000 0.0000000 0.4594595), wk = 0.0029674 k( 36) = ( 0.0000000 0.0000000 0.4729730), wk = 0.0029674 k( 37) = ( 0.0000000 0.0000000 0.4864865), wk = 0.0029674 k( 38) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029674 k( 39) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029674 k( 40) = ( -0.0135135 0.0135135 0.5000000), wk = 0.0029674 k( 41) = ( -0.0270270 0.0270270 0.5000000), wk = 0.0029674 k( 42) = ( -0.0405405 0.0405405 0.5000000), wk = 0.0029674 k( 43) = ( -0.0540540 0.0540540 0.5000000), wk = 0.0029674 k( 44) = ( -0.0675676 0.0675676 0.5000000), wk = 0.0029674 k( 45) = ( -0.0810811 0.0810811 0.5000000), wk = 0.0029674 k( 46) = ( -0.0945946 0.0945946 0.5000000), wk = 0.0029674 k( 47) = ( -0.1081081 0.1081081 0.5000000), wk = 0.0029674 k( 48) = ( -0.1216216 0.1216216 0.5000000), wk = 0.0029674 k( 49) = ( -0.1351351 0.1351351 0.5000000), wk = 0.0029674 k( 50) = ( -0.1486486 0.1486486 0.5000000), wk = 0.0029674 k( 51) = ( -0.1621622 0.1621622 0.5000000), wk = 0.0029674 k( 52) = ( -0.1756757 0.1756757 0.5000000), wk = 0.0029674 k( 53) = ( -0.1891892 0.1891892 0.5000000), wk = 0.0029674 k( 54) = ( -0.2027027 0.2027027 0.5000000), wk = 0.0029674 k( 55) = ( -0.2162162 0.2162162 0.5000000), wk = 0.0029674 k( 56) = ( -0.2297297 0.2297297 0.5000000), wk = 0.0029674 k( 57) = ( -0.2432432 0.2432432 0.5000000), wk = 0.0029674 k( 58) = ( -0.2567568 0.2567568 0.5000000), wk = 0.0029674 k( 59) = ( -0.2702703 0.2702703 0.5000000), wk = 0.0029674 k( 60) = ( -0.2837838 0.2837838 0.5000000), wk = 0.0029674 k( 61) = ( -0.2972973 0.2972973 0.5000000), wk = 0.0029674 k( 62) = ( -0.3108108 0.3108108 0.5000000), wk = 0.0029674 k( 63) = ( -0.3243243 0.3243243 0.5000000), wk = 0.0029674 k( 64) = ( -0.3378378 0.3378378 0.5000000), wk = 0.0029674 k( 65) = ( -0.3513514 0.3513514 0.5000000), wk = 0.0029674 k( 66) = ( -0.3648649 0.3648649 0.5000000), wk = 0.0029674 k( 67) = ( -0.3783784 0.3783784 0.5000000), wk = 0.0029674 k( 68) = ( -0.3918919 0.3918919 0.5000000), wk = 0.0029674 k( 69) = ( -0.4054054 0.4054054 0.5000000), wk = 0.0029674 k( 70) = ( -0.4189189 0.4189189 0.5000000), wk = 0.0029674 k( 71) = ( -0.4324324 0.4324324 0.5000000), wk = 0.0029674 k( 72) = ( -0.4459459 0.4459460 0.5000000), wk = 0.0029674 k( 73) = ( -0.4594595 0.4594595 0.5000000), wk = 0.0029674 k( 74) = ( -0.4729730 0.4729730 0.5000000), wk = 0.0029674 k( 75) = ( -0.4864865 0.4864865 0.5000000), wk = 0.0029674 k( 76) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 77) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 78) = ( -0.4903846 0.4903846 0.4903846), wk = 0.0029674 k( 79) = ( -0.4807692 0.4807692 0.4807692), wk = 0.0029674 k( 80) = ( -0.4711538 0.4711539 0.4711539), wk = 0.0029674 k( 81) = ( -0.4615385 0.4615385 0.4615385), wk = 0.0029674 k( 82) = ( -0.4519231 0.4519231 0.4519231), wk = 0.0029674 k( 83) = ( -0.4423077 0.4423077 0.4423077), wk = 0.0029674 k( 84) = ( -0.4326923 0.4326923 0.4326923), wk = 0.0029674 k( 85) = ( -0.4230769 0.4230769 0.4230769), wk = 0.0029674 k( 86) = ( -0.4134615 0.4134615 0.4134615), wk = 0.0029674 k( 87) = ( -0.4038462 0.4038462 0.4038462), wk = 0.0029674 k( 88) = ( -0.3942308 0.3942308 0.3942308), wk = 0.0029674 k( 89) = ( -0.3846154 0.3846154 0.3846154), wk = 0.0029674 k( 90) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0029674 k( 91) = ( -0.3653846 0.3653846 0.3653846), wk = 0.0029674 k( 92) = ( -0.3557692 0.3557692 0.3557692), wk = 0.0029674 k( 93) = ( -0.3461538 0.3461538 0.3461538), wk = 0.0029674 k( 94) = ( -0.3365385 0.3365385 0.3365385), wk = 0.0029674 k( 95) = ( -0.3269231 0.3269231 0.3269231), wk = 0.0029674 k( 96) = ( -0.3173077 0.3173077 0.3173077), wk = 0.0029674 k( 97) = ( -0.3076923 0.3076923 0.3076923), wk = 0.0029674 k( 98) = ( -0.2980769 0.2980769 0.2980769), wk = 0.0029674 k( 99) = ( -0.2884615 0.2884615 0.2884615), wk = 0.0029674 k( 100) = ( -0.2788462 0.2788462 0.2788462), wk = 0.0029674 k( 101) = ( -0.2692308 0.2692308 0.2692308), wk = 0.0029674 k( 102) = ( -0.2596154 0.2596154 0.2596154), wk = 0.0029674 k( 103) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0029674 k( 104) = ( -0.2403846 0.2403846 0.2403846), wk = 0.0029674 k( 105) = ( -0.2307692 0.2307692 0.2307692), wk = 0.0029674 k( 106) = ( -0.2211539 0.2211539 0.2211539), wk = 0.0029674 k( 107) = ( -0.2115385 0.2115385 0.2115385), wk = 0.0029674 k( 108) = ( -0.2019231 0.2019231 0.2019231), wk = 0.0029674 k( 109) = ( -0.1923077 0.1923077 0.1923077), wk = 0.0029674 k( 110) = ( -0.1826923 0.1826923 0.1826923), wk = 0.0029674 k( 111) = ( -0.1730769 0.1730769 0.1730769), wk = 0.0029674 k( 112) = ( -0.1634615 0.1634615 0.1634615), wk = 0.0029674 k( 113) = ( -0.1538461 0.1538461 0.1538461), wk = 0.0029674 k( 114) = ( -0.1442308 0.1442308 0.1442308), wk = 0.0029674 k( 115) = ( -0.1346154 0.1346154 0.1346154), wk = 0.0029674 k( 116) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0029674 k( 117) = ( -0.1153846 0.1153846 0.1153846), wk = 0.0029674 k( 118) = ( -0.1057692 0.1057692 0.1057692), wk = 0.0029674 k( 119) = ( -0.0961538 0.0961539 0.0961538), wk = 0.0029674 k( 120) = ( -0.0865385 0.0865385 0.0865385), wk = 0.0029674 k( 121) = ( -0.0769231 0.0769231 0.0769231), wk = 0.0029674 k( 122) = ( -0.0673077 0.0673077 0.0673077), wk = 0.0029674 k( 123) = ( -0.0576923 0.0576923 0.0576923), wk = 0.0029674 k( 124) = ( -0.0480769 0.0480769 0.0480769), wk = 0.0029674 k( 125) = ( -0.0384615 0.0384615 0.0384615), wk = 0.0029674 k( 126) = ( -0.0288462 0.0288462 0.0288462), wk = 0.0029674 k( 127) = ( -0.0192308 0.0192308 0.0192308), wk = 0.0029674 k( 128) = ( -0.0096154 0.0096154 0.0096154), wk = 0.0029674 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 131) = ( 0.0076212 0.0076212 -0.0076212), wk = 0.0029674 k( 132) = ( 0.0152425 0.0152425 -0.0152425), wk = 0.0029674 k( 133) = ( 0.0228637 0.0228637 -0.0228637), wk = 0.0029674 k( 134) = ( 0.0304849 0.0304849 -0.0304849), wk = 0.0029674 k( 135) = ( 0.0381062 0.0381062 -0.0381062), wk = 0.0029674 k( 136) = ( 0.0457274 0.0457274 -0.0457274), wk = 0.0029674 k( 137) = ( 0.0533486 0.0533486 -0.0533486), wk = 0.0029674 k( 138) = ( 0.0609698 0.0609699 -0.0609698), wk = 0.0029674 k( 139) = ( 0.0685911 0.0685911 -0.0685911), wk = 0.0029674 k( 140) = ( 0.0762123 0.0762123 -0.0762123), wk = 0.0029674 k( 141) = ( 0.0838335 0.0838335 -0.0838335), wk = 0.0029674 k( 142) = ( 0.0914548 0.0914548 -0.0914548), wk = 0.0029674 k( 143) = ( 0.0990760 0.0990760 -0.0990760), wk = 0.0029674 k( 144) = ( 0.1066972 0.1066972 -0.1066972), wk = 0.0029674 k( 145) = ( 0.1143185 0.1143185 -0.1143185), wk = 0.0029674 k( 146) = ( 0.1219397 0.1219397 -0.1219397), wk = 0.0029674 k( 147) = ( 0.1295609 0.1295609 -0.1295609), wk = 0.0029674 k( 148) = ( 0.1371822 0.1371822 -0.1371822), wk = 0.0029674 k( 149) = ( 0.1448034 0.1448034 -0.1448034), wk = 0.0029674 k( 150) = ( 0.1524246 0.1524246 -0.1524246), wk = 0.0029674 k( 151) = ( 0.1600459 0.1600459 -0.1600459), wk = 0.0029674 k( 152) = ( 0.1676671 0.1676671 -0.1676671), wk = 0.0029674 k( 153) = ( 0.1752883 0.1752883 -0.1752883), wk = 0.0029674 k( 154) = ( 0.1829096 0.1829096 -0.1829096), wk = 0.0029674 k( 155) = ( 0.1905308 0.1905308 -0.1905308), wk = 0.0029674 k( 156) = ( 0.1981520 0.1981520 -0.1981520), wk = 0.0029674 k( 157) = ( 0.2057732 0.2057733 -0.2057732), wk = 0.0029674 k( 158) = ( 0.2133945 0.2133945 -0.2133945), wk = 0.0029674 k( 159) = ( 0.2210157 0.2210157 -0.2210157), wk = 0.0029674 k( 160) = ( 0.2286369 0.2286369 -0.2286369), wk = 0.0029674 k( 161) = ( 0.2362582 0.2362582 -0.2362582), wk = 0.0029674 k( 162) = ( 0.2438794 0.2438794 -0.2438794), wk = 0.0029674 k( 163) = ( 0.2515006 0.2515006 -0.2515006), wk = 0.0029674 k( 164) = ( 0.2591219 0.2591219 -0.2591219), wk = 0.0029674 k( 165) = ( 0.2667431 0.2667431 -0.2667431), wk = 0.0029674 k( 166) = ( 0.2743643 0.2743643 -0.2743643), wk = 0.0029674 k( 167) = ( 0.2819856 0.2819856 -0.2819856), wk = 0.0029674 k( 168) = ( 0.2896068 0.2896068 -0.2896068), wk = 0.0029674 k( 169) = ( 0.2972280 0.2972280 -0.2972280), wk = 0.0029674 k( 170) = ( 0.3048493 0.3048493 -0.3048493), wk = 0.0029674 k( 171) = ( 0.3124705 0.3124705 -0.3124705), wk = 0.0029674 k( 172) = ( 0.3200917 0.3200917 -0.3200917), wk = 0.0029674 k( 173) = ( 0.3277130 0.3277130 -0.3277130), wk = 0.0029674 k( 174) = ( 0.3353342 0.3353342 -0.3353342), wk = 0.0029674 k( 175) = ( 0.3429554 0.3429554 -0.3429554), wk = 0.0029674 k( 176) = ( 0.3505766 0.3505766 -0.3505766), wk = 0.0029674 k( 177) = ( 0.3581979 0.3581979 -0.3581979), wk = 0.0029674 k( 178) = ( 0.3658191 0.3658191 -0.3658191), wk = 0.0029674 k( 179) = ( 0.3734403 0.3734403 -0.3734403), wk = 0.0029674 k( 180) = ( 0.3810616 0.3810616 -0.3810616), wk = 0.0029674 k( 181) = ( 0.3886828 0.3886828 -0.3886828), wk = 0.0029674 k( 182) = ( 0.3963040 0.3963040 -0.3963040), wk = 0.0029674 k( 183) = ( 0.4039253 0.4039253 -0.4039253), wk = 0.0029674 k( 184) = ( 0.4115465 0.4115465 -0.4115465), wk = 0.0029674 k( 185) = ( 0.4115465 0.4115465 -0.4115465), wk = 0.0029674 k( 186) = ( 0.4077896 0.4077896 -0.3961617), wk = 0.0029674 k( 187) = ( 0.4040327 0.4040327 -0.3807769), wk = 0.0029674 k( 188) = ( 0.4002758 0.4002758 -0.3653921), wk = 0.0029674 k( 189) = ( 0.3965189 0.3965189 -0.3500073), wk = 0.0029674 k( 190) = ( 0.3927620 0.3927620 -0.3346225), wk = 0.0029674 k( 191) = ( 0.3890051 0.3890051 -0.3192377), wk = 0.0029674 k( 192) = ( 0.3852482 0.3852482 -0.3038529), wk = 0.0029674 k( 193) = ( 0.3814913 0.3814913 -0.2884681), wk = 0.0029674 k( 194) = ( 0.3777344 0.3777344 -0.2730833), wk = 0.0029674 k( 195) = ( 0.3739775 0.3739775 -0.2576985), wk = 0.0029674 k( 196) = ( 0.3702206 0.3702206 -0.2423137), wk = 0.0029674 k( 197) = ( 0.3664637 0.3664637 -0.2269289), wk = 0.0029674 k( 198) = ( 0.3627069 0.3627069 -0.2115441), wk = 0.0029674 k( 199) = ( 0.3589500 0.3589500 -0.1961593), wk = 0.0029674 k( 200) = ( 0.3551931 0.3551931 -0.1807745), wk = 0.0029674 k( 201) = ( 0.3514362 0.3514362 -0.1653897), wk = 0.0029674 k( 202) = ( 0.3476793 0.3476793 -0.1500049), wk = 0.0029674 k( 203) = ( 0.3439224 0.3439224 -0.1346201), wk = 0.0029674 k( 204) = ( 0.3401655 0.3401655 -0.1192353), wk = 0.0029674 k( 205) = ( 0.3364086 0.3364086 -0.1038504), wk = 0.0029674 k( 206) = ( 0.3326517 0.3326517 -0.0884657), wk = 0.0029674 k( 207) = ( 0.3288948 0.3288948 -0.0730808), wk = 0.0029674 k( 208) = ( 0.3251379 0.3251379 -0.0576960), wk = 0.0029674 k( 209) = ( 0.3213810 0.3213810 -0.0423112), wk = 0.0029674 k( 210) = ( 0.3176241 0.3176241 -0.0269264), wk = 0.0029674 k( 211) = ( 0.3138672 0.3138672 -0.0115416), wk = 0.0029674 k( 212) = ( 0.3101103 0.3101103 0.0038432), wk = 0.0029674 k( 213) = ( 0.3063534 0.3063534 0.0192280), wk = 0.0029674 k( 214) = ( 0.3025965 0.3025965 0.0346128), wk = 0.0029674 k( 215) = ( 0.2988396 0.2988396 0.0499976), wk = 0.0029674 k( 216) = ( 0.2950827 0.2950827 0.0653824), wk = 0.0029674 k( 217) = ( 0.2913258 0.2913258 0.0807672), wk = 0.0029674 k( 218) = ( 0.2875689 0.2875690 0.0961520), wk = 0.0029674 k( 219) = ( 0.2838121 0.2838121 0.1115368), wk = 0.0029674 k( 220) = ( 0.2800552 0.2800552 0.1269216), wk = 0.0029674 k( 221) = ( 0.2762983 0.2762983 0.1423064), wk = 0.0029674 k( 222) = ( 0.2725414 0.2725414 0.1576912), wk = 0.0029674 k( 223) = ( 0.2687845 0.2687845 0.1730760), wk = 0.0029674 k( 224) = ( 0.2650276 0.2650276 0.1884608), wk = 0.0029674 k( 225) = ( 0.2612707 0.2612707 0.2038456), wk = 0.0029674 k( 226) = ( 0.2575138 0.2575138 0.2192304), wk = 0.0029674 k( 227) = ( 0.2537569 0.2537569 0.2346152), wk = 0.0029674 k( 228) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029674 k( 229) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029674 k( 230) = ( 0.2403846 0.2596154 0.2403846), wk = 0.0029674 k( 231) = ( 0.2307692 0.2692308 0.2307692), wk = 0.0029674 k( 232) = ( 0.2211539 0.2788462 0.2211539), wk = 0.0029674 k( 233) = ( 0.2115385 0.2884615 0.2115385), wk = 0.0029674 k( 234) = ( 0.2019231 0.2980769 0.2019231), wk = 0.0029674 k( 235) = ( 0.1923077 0.3076923 0.1923077), wk = 0.0029674 k( 236) = ( 0.1826923 0.3173077 0.1826923), wk = 0.0029674 k( 237) = ( 0.1730769 0.3269231 0.1730769), wk = 0.0029674 k( 238) = ( 0.1634615 0.3365385 0.1634615), wk = 0.0029674 k( 239) = ( 0.1538461 0.3461538 0.1538461), wk = 0.0029674 k( 240) = ( 0.1442308 0.3557692 0.1442308), wk = 0.0029674 k( 241) = ( 0.1346154 0.3653846 0.1346154), wk = 0.0029674 k( 242) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0029674 k( 243) = ( 0.1153846 0.3846154 0.1153846), wk = 0.0029674 k( 244) = ( 0.1057692 0.3942308 0.1057692), wk = 0.0029674 k( 245) = ( 0.0961538 0.4038462 0.0961538), wk = 0.0029674 k( 246) = ( 0.0865385 0.4134615 0.0865385), wk = 0.0029674 k( 247) = ( 0.0769231 0.4230769 0.0769231), wk = 0.0029674 k( 248) = ( 0.0673077 0.4326923 0.0673077), wk = 0.0029674 k( 249) = ( 0.0576923 0.4423077 0.0576923), wk = 0.0029674 k( 250) = ( 0.0480769 0.4519231 0.0480769), wk = 0.0029674 k( 251) = ( 0.0384615 0.4615385 0.0384615), wk = 0.0029674 k( 252) = ( 0.0288462 0.4711539 0.0288462), wk = 0.0029674 k( 253) = ( 0.0192308 0.4807692 0.0192308), wk = 0.0029674 k( 254) = ( 0.0096154 0.4903846 0.0096154), wk = 0.0029674 k( 255) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0029674 k( 256) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0029674 k( 257) = ( -0.0121043 0.5026016 0.0121043), wk = 0.0029674 k( 258) = ( -0.0242086 0.5052032 0.0242086), wk = 0.0029674 k( 259) = ( -0.0363129 0.5078047 0.0363129), wk = 0.0029674 k( 260) = ( -0.0484172 0.5104063 0.0484172), wk = 0.0029674 k( 261) = ( -0.0605215 0.5130079 0.0605215), wk = 0.0029674 k( 262) = ( -0.0726259 0.5156094 0.0726259), wk = 0.0029674 k( 263) = ( -0.0847302 0.5182110 0.0847302), wk = 0.0029674 k( 264) = ( -0.0968345 0.5208126 0.0968345), wk = 0.0029674 k( 265) = ( -0.1089388 0.5234142 0.1089388), wk = 0.0029674 k( 266) = ( -0.1210431 0.5260157 0.1210431), wk = 0.0029674 k( 267) = ( -0.1331474 0.5286173 0.1331474), wk = 0.0029674 k( 268) = ( -0.1452517 0.5312189 0.1452517), wk = 0.0029674 k( 269) = ( -0.1573560 0.5338205 0.1573560), wk = 0.0029674 k( 270) = ( -0.1694603 0.5364220 0.1694603), wk = 0.0029674 k( 271) = ( -0.1815646 0.5390236 0.1815646), wk = 0.0029674 k( 272) = ( -0.1936689 0.5416252 0.1936689), wk = 0.0029674 k( 273) = ( -0.2057732 0.5442267 0.2057732), wk = 0.0029674 k( 274) = ( -0.2178776 0.5468283 0.2178775), wk = 0.0029674 k( 275) = ( -0.2299819 0.5494299 0.2299819), wk = 0.0029674 k( 276) = ( -0.2420862 0.5520315 0.2420862), wk = 0.0029674 k( 277) = ( -0.2541905 0.5546330 0.2541905), wk = 0.0029674 k( 278) = ( -0.2662948 0.5572346 0.2662948), wk = 0.0029674 k( 279) = ( -0.2783991 0.5598362 0.2783991), wk = 0.0029674 k( 280) = ( -0.2905034 0.5624378 0.2905034), wk = 0.0029674 k( 281) = ( -0.3026077 0.5650393 0.3026077), wk = 0.0029674 k( 282) = ( -0.3147120 0.5676409 0.3147120), wk = 0.0029674 k( 283) = ( -0.3268163 0.5702425 0.3268163), wk = 0.0029674 k( 284) = ( -0.3389206 0.5728441 0.3389206), wk = 0.0029674 k( 285) = ( -0.3510250 0.5754456 0.3510250), wk = 0.0029674 k( 286) = ( -0.3631293 0.5780472 0.3631293), wk = 0.0029674 k( 287) = ( -0.3752336 0.5806488 0.3752336), wk = 0.0029674 k( 288) = ( -0.3873379 0.5832504 0.3873379), wk = 0.0029674 k( 289) = ( -0.3994422 0.5858519 0.3994422), wk = 0.0029674 k( 290) = ( -0.4115465 0.5884535 0.4115465), wk = 0.0029674 k( 291) = ( -0.4115465 0.5884535 0.4115465), wk = 0.0029674 k( 292) = ( -0.4189176 0.5810824 0.4189176), wk = 0.0029674 k( 293) = ( -0.4262887 0.5737113 0.4262887), wk = 0.0029674 k( 294) = ( -0.4336599 0.5663401 0.4336599), wk = 0.0029674 k( 295) = ( -0.4410310 0.5589690 0.4410310), wk = 0.0029674 k( 296) = ( -0.4484021 0.5515979 0.4484021), wk = 0.0029674 k( 297) = ( -0.4557733 0.5442267 0.4557733), wk = 0.0029674 k( 298) = ( -0.4631444 0.5368556 0.4631444), wk = 0.0029674 k( 299) = ( -0.4705155 0.5294845 0.4705155), wk = 0.0029674 k( 300) = ( -0.4778866 0.5221134 0.4778866), wk = 0.0029674 k( 301) = ( -0.4852577 0.5147422 0.4852578), wk = 0.0029674 k( 302) = ( -0.4926289 0.5073711 0.4926289), wk = 0.0029674 k( 303) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 304) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029674 k( 305) = ( 0.0075758 0.0075758 0.4924242), wk = 0.0029674 k( 306) = ( 0.0151515 0.0151515 0.4848485), wk = 0.0029674 k( 307) = ( 0.0227273 0.0227273 0.4772727), wk = 0.0029674 k( 308) = ( 0.0303030 0.0303030 0.4696970), wk = 0.0029674 k( 309) = ( 0.0378788 0.0378788 0.4621212), wk = 0.0029674 k( 310) = ( 0.0454546 0.0454546 0.4545455), wk = 0.0029674 k( 311) = ( 0.0530303 0.0530303 0.4469697), wk = 0.0029674 k( 312) = ( 0.0606061 0.0606061 0.4393939), wk = 0.0029674 k( 313) = ( 0.0681818 0.0681818 0.4318182), wk = 0.0029674 k( 314) = ( 0.0757576 0.0757576 0.4242424), wk = 0.0029674 k( 315) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0029674 k( 316) = ( 0.0909091 0.0909091 0.4090909), wk = 0.0029674 k( 317) = ( 0.0984848 0.0984849 0.4015151), wk = 0.0029674 k( 318) = ( 0.1060606 0.1060606 0.3939394), wk = 0.0029674 k( 319) = ( 0.1136364 0.1136364 0.3863636), wk = 0.0029674 k( 320) = ( 0.1212121 0.1212121 0.3787879), wk = 0.0029674 k( 321) = ( 0.1287879 0.1287879 0.3712121), wk = 0.0029674 k( 322) = ( 0.1363636 0.1363636 0.3636364), wk = 0.0029674 k( 323) = ( 0.1439394 0.1439394 0.3560606), wk = 0.0029674 k( 324) = ( 0.1515151 0.1515152 0.3484849), wk = 0.0029674 k( 325) = ( 0.1590909 0.1590909 0.3409091), wk = 0.0029674 k( 326) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0029674 k( 327) = ( 0.1742424 0.1742424 0.3257576), wk = 0.0029674 k( 328) = ( 0.1818182 0.1818182 0.3181818), wk = 0.0029674 k( 329) = ( 0.1893939 0.1893939 0.3106061), wk = 0.0029674 k( 330) = ( 0.1969697 0.1969697 0.3030303), wk = 0.0029674 k( 331) = ( 0.2045454 0.2045455 0.2954546), wk = 0.0029674 k( 332) = ( 0.2121212 0.2121212 0.2878788), wk = 0.0029674 k( 333) = ( 0.2196970 0.2196970 0.2803030), wk = 0.0029674 k( 334) = ( 0.2272727 0.2272727 0.2727273), wk = 0.0029674 k( 335) = ( 0.2348485 0.2348485 0.2651515), wk = 0.0029674 k( 336) = ( 0.2424242 0.2424242 0.2575758), wk = 0.0029674 k( 337) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029674 Dense grid: 37307 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 25519 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 186, 42) NL pseudopotentials 0.29 Mb ( 93, 204) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1034) G-vector shells 0.00 Mb ( 467) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.48 Mb ( 186, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.26 Mb ( 204, 2, 42) The potential is recalculated from file : ./Al2Cu.save/charge-density.dat Starting wfc are 68 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.0 secs Computing kpt #: 2 total cpu time spent up to now is 3.6 secs Computing kpt #: 3 total cpu time spent up to now is 4.0 secs Computing kpt #: 4 total cpu time spent up to now is 4.4 secs Computing kpt #: 5 total cpu time spent up to now is 4.9 secs Computing kpt #: 6 total cpu time spent up to now is 5.3 secs Computing kpt #: 7 total cpu time spent up to now is 5.8 secs Computing kpt #: 8 total cpu time spent up to now is 6.2 secs Computing kpt #: 9 total cpu time spent up to now is 6.7 secs Computing kpt #: 10 total cpu time spent up to now is 7.1 secs Computing kpt #: 11 total cpu time spent up to now is 7.6 secs Computing kpt #: 12 total cpu time spent up to now is 7.9 secs Computing kpt #: 13 total cpu time spent up to now is 8.3 secs Computing kpt #: 14 total cpu time spent up to now is 8.7 secs Computing kpt #: 15 total cpu time spent up to now is 9.1 secs Computing kpt #: 16 total cpu time spent up to now is 9.5 secs Computing kpt #: 17 total cpu time spent up to now is 9.9 secs Computing kpt #: 18 total cpu time spent up to now is 10.3 secs Computing kpt #: 19 total cpu time spent up to now is 10.7 secs Computing kpt #: 20 total cpu time spent up to now is 11.1 secs Computing kpt #: 21 total cpu time spent up to now is 11.5 secs Computing kpt #: 22 total cpu time spent up to now is 11.9 secs Computing kpt #: 23 total cpu time spent up to now is 12.3 secs Computing kpt #: 24 total cpu time spent up to now is 12.7 secs Computing kpt #: 25 total cpu time spent up to now is 13.2 secs Computing kpt #: 26 total cpu time spent up to now is 13.6 secs Computing kpt #: 27 total cpu time spent up to now is 14.0 secs Computing kpt #: 28 total cpu time spent up to now is 14.5 secs Computing kpt #: 29 total cpu time spent up to now is 14.9 secs Computing kpt #: 30 total cpu time spent up to now is 15.4 secs Computing kpt #: 31 total cpu time spent up to now is 15.9 secs Computing kpt #: 32 total cpu time spent up to now is 16.3 secs Computing kpt #: 33 total cpu time spent up to now is 16.8 secs Computing kpt #: 34 total cpu time spent up to now is 17.3 secs Computing kpt #: 35 total cpu time spent up to now is 17.9 secs Computing kpt #: 36 total cpu time spent up to now is 18.5 secs Computing kpt #: 37 total cpu time spent up to now is 19.1 secs Computing kpt #: 38 total cpu time spent up to now is 19.7 secs Computing kpt #: 39 total cpu time spent up to now is 20.3 secs Computing kpt #: 40 total cpu time spent up to now is 20.9 secs Computing kpt #: 41 total cpu time spent up to now is 21.5 secs Computing kpt #: 42 total cpu time spent up to now is 22.3 secs Computing kpt #: 43 total cpu time spent up to now is 23.1 secs Computing kpt #: 44 total cpu time spent up to now is 23.8 secs Computing kpt #: 45 total cpu time spent up to now is 24.4 secs Computing kpt #: 46 total cpu time spent up to now is 24.9 secs Computing kpt #: 47 total cpu time spent up to now is 25.4 secs Computing kpt #: 48 total cpu time spent up to now is 25.9 secs Computing kpt #: 49 total cpu time spent up to now is 26.3 secs Computing kpt #: 50 total cpu time spent up to now is 26.7 secs Computing kpt #: 51 total cpu time spent up to now is 27.2 secs Computing kpt #: 52 total cpu time spent up to now is 27.6 secs Computing kpt #: 53 total cpu time spent up to now is 28.1 secs Computing kpt #: 54 total cpu time spent up to now is 28.5 secs Computing kpt #: 55 total cpu time spent up to now is 28.9 secs Computing kpt #: 56 total cpu time spent up to now is 29.4 secs Computing kpt #: 57 total cpu time spent up to now is 29.8 secs Computing kpt #: 58 total cpu time spent up to now is 30.1 secs Computing kpt #: 59 total cpu time spent up to now is 30.6 secs Computing kpt #: 60 total cpu time spent up to now is 31.1 secs Computing kpt #: 61 total cpu time spent up to now is 31.7 secs Computing kpt #: 62 total cpu time spent up to now is 32.2 secs Computing kpt #: 63 total cpu time spent up to now is 32.7 secs Computing kpt #: 64 total cpu time spent up to now is 33.1 secs Computing kpt #: 65 total cpu time spent up to now is 33.6 secs Computing kpt #: 66 total cpu time spent up to now is 34.0 secs Computing kpt #: 67 total cpu time spent up to now is 34.4 secs Computing kpt #: 68 total cpu time spent up to now is 34.9 secs Computing kpt #: 69 total cpu time spent up to now is 35.3 secs Computing kpt #: 70 total cpu time spent up to now is 35.7 secs Computing kpt #: 71 total cpu time spent up to now is 36.0 secs Computing kpt #: 72 total cpu time spent up to now is 36.4 secs Computing kpt #: 73 total cpu time spent up to now is 36.7 secs Computing kpt #: 74 total cpu time spent up to now is 37.0 secs Computing kpt #: 75 total cpu time spent up to now is 37.4 secs Computing kpt #: 76 total cpu time spent up to now is 37.7 secs Computing kpt #: 77 total cpu time spent up to now is 38.0 secs Computing kpt #: 78 total cpu time spent up to now is 38.4 secs Computing kpt #: 79 total cpu time spent up to now is 38.7 secs Computing kpt #: 80 total cpu time spent up to now is 39.0 secs Computing kpt #: 81 total cpu time spent up to now is 39.4 secs Computing kpt #: 82 total cpu time spent up to now is 39.7 secs Computing kpt #: 83 total cpu time spent up to now is 40.0 secs Computing kpt #: 84 total cpu time spent up to now is 40.4 secs Computing kpt #: 85 total cpu time spent up to now is 40.8 secs Computing kpt #: 86 total cpu time spent up to now is 41.3 secs Computing kpt #: 87 total cpu time spent up to now is 41.7 secs Computing kpt #: 88 total cpu time spent up to now is 42.1 secs Computing kpt #: 89 total cpu time spent up to now is 42.6 secs Computing kpt #: 90 total cpu time spent up to now is 43.1 secs Computing kpt #: 91 total cpu time spent up to now is 43.5 secs Computing kpt #: 92 total cpu time spent up to now is 43.9 secs Computing kpt #: 93 total cpu time spent up to now is 44.2 secs Computing kpt #: 94 total cpu time spent up to now is 44.6 secs Computing kpt #: 95 total cpu time spent up to now is 44.9 secs Computing kpt #: 96 total cpu time spent up to now is 45.3 secs Computing kpt #: 97 total cpu time spent up to now is 45.6 secs Computing kpt #: 98 total cpu time spent up to now is 46.0 secs Computing kpt #: 99 total cpu time spent up to now is 46.3 secs Computing kpt #: 100 total cpu time spent up to now is 46.7 secs Computing kpt #: 101 total cpu time spent up to now is 47.0 secs Computing kpt #: 102 total cpu time spent up to now is 47.4 secs Computing kpt #: 103 total cpu time spent up to now is 47.8 secs Computing kpt #: 104 total cpu time spent up to now is 48.1 secs Computing kpt #: 105 total cpu time spent up to now is 48.5 secs Computing kpt #: 106 total cpu time spent up to now is 48.8 secs Computing kpt #: 107 total cpu time spent up to now is 49.2 secs Computing kpt #: 108 total cpu time spent up to now is 49.6 secs Computing kpt #: 109 total cpu time spent up to now is 50.0 secs Computing kpt #: 110 total cpu time spent up to now is 50.3 secs Computing kpt #: 111 total cpu time spent up to now is 50.7 secs Computing kpt #: 112 total cpu time spent up to now is 51.1 secs Computing kpt #: 113 total cpu time spent up to now is 51.4 secs Computing kpt #: 114 total cpu time spent up to now is 51.8 secs Computing kpt #: 115 total cpu time spent up to now is 52.2 secs Computing kpt #: 116 total cpu time spent up to now is 52.5 secs Computing kpt #: 117 total cpu time spent up to now is 52.9 secs Computing kpt #: 118 total cpu time spent up to now is 53.3 secs Computing kpt #: 119 total cpu time spent up to now is 53.6 secs Computing kpt #: 120 total cpu time spent up to now is 54.0 secs Computing kpt #: 121 total cpu time spent up to now is 54.3 secs Computing kpt #: 122 total cpu time spent up to now is 54.7 secs Computing kpt #: 123 total cpu time spent up to now is 55.1 secs Computing kpt #: 124 total cpu time spent up to now is 55.5 secs Computing kpt #: 125 total cpu time spent up to now is 55.8 secs Computing kpt #: 126 total cpu time spent up to now is 56.3 secs Computing kpt #: 127 total cpu time spent up to now is 56.7 secs Computing kpt #: 128 total cpu time spent up to now is 57.1 secs Computing kpt #: 129 total cpu time spent up to now is 57.6 secs Computing kpt #: 130 total cpu time spent up to now is 58.0 secs Computing kpt #: 131 total cpu time spent up to now is 58.5 secs Computing kpt #: 132 total cpu time spent up to now is 58.9 secs Computing kpt #: 133 total cpu time spent up to now is 59.3 secs Computing kpt #: 134 total cpu time spent up to now is 59.8 secs Computing kpt #: 135 total cpu time spent up to now is 60.2 secs Computing kpt #: 136 total cpu time spent up to now is 60.6 secs Computing kpt #: 137 total cpu time spent up to now is 61.1 secs Computing kpt #: 138 total cpu time spent up to now is 61.5 secs Computing kpt #: 139 total cpu time spent up to now is 61.9 secs Computing kpt #: 140 total cpu time spent up to now is 62.2 secs Computing kpt #: 141 total cpu time spent up to now is 62.7 secs Computing kpt #: 142 total cpu time spent up to now is 63.1 secs Computing kpt #: 143 total cpu time spent up to now is 63.5 secs Computing kpt #: 144 total cpu time spent up to now is 63.9 secs Computing kpt #: 145 total cpu time spent up to now is 64.3 secs Computing kpt #: 146 total cpu time spent up to now is 64.8 secs Computing kpt #: 147 total cpu time spent up to now is 65.2 secs Computing kpt #: 148 total cpu time spent up to now is 65.6 secs Computing kpt #: 149 total cpu time spent up to now is 66.1 secs Computing kpt #: 150 total cpu time spent up to now is 66.9 secs Computing kpt #: 151 total cpu time spent up to now is 67.3 secs Computing kpt #: 152 total cpu time spent up to now is 67.8 secs Computing kpt #: 153 total cpu time spent up to now is 68.2 secs Computing kpt #: 154 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 69.4 secs Computing kpt #: 155 total cpu time spent up to now is 70.2 secs Computing kpt #: 156 total cpu time spent up to now is 70.7 secs Computing kpt #: 157 total cpu time spent up to now is 71.2 secs Computing kpt #: 158 total cpu time spent up to now is 71.7 secs Computing kpt #: 159 total cpu time spent up to now is 72.2 secs Computing kpt #: 160 total cpu time spent up to now is 72.8 secs Computing kpt #: 161 total cpu time spent up to now is 73.3 secs Computing kpt #: 162 total cpu time spent up to now is 73.8 secs Computing kpt #: 163 total cpu time spent up to now is 74.4 secs Computing kpt #: 164 total cpu time spent up to now is 75.2 secs Computing kpt #: 165 total cpu time spent up to now is 75.8 secs Computing kpt #: 166 total cpu time spent up to now is 76.3 secs Computing kpt #: 167 total cpu time spent up to now is 76.7 secs Computing kpt #: 168 total cpu time spent up to now is 77.1 secs Computing kpt #: 169 total cpu time spent up to now is 77.5 secs Computing kpt #: 170 total cpu time spent up to now is 77.9 secs Computing kpt #: 171 total cpu time spent up to now is 78.3 secs Computing kpt #: 172 total cpu time spent up to now is 78.7 secs Computing kpt #: 173 total cpu time spent up to now is 79.4 secs Computing kpt #: 174 total cpu time spent up to now is 79.8 secs Computing kpt #: 175 total cpu time spent up to now is 80.2 secs Computing kpt #: 176 total cpu time spent up to now is 80.6 secs Computing kpt #: 177 total cpu time spent up to now is 80.9 secs Computing kpt #: 178 total cpu time spent up to now is 81.3 secs Computing kpt #: 179 total cpu time spent up to now is 81.6 secs Computing kpt #: 180 total cpu time spent up to now is 81.9 secs Computing kpt #: 181 total cpu time spent up to now is 82.2 secs Computing kpt #: 182 total cpu time spent up to now is 82.6 secs Computing kpt #: 183 total cpu time spent up to now is 82.9 secs Computing kpt #: 184 total cpu time spent up to now is 83.2 secs Computing kpt #: 185 total cpu time spent up to now is 83.5 secs Computing kpt #: 186 total cpu time spent up to now is 83.9 secs Computing kpt #: 187 total cpu time spent up to now is 84.2 secs Computing kpt #: 188 total cpu time spent up to now is 84.6 secs Computing kpt #: 189 total cpu time spent up to now is 85.0 secs Computing kpt #: 190 total cpu time spent up to now is 85.3 secs Computing kpt #: 191 total cpu time spent up to now is 85.7 secs Computing kpt #: 192 total cpu time spent up to now is 86.0 secs Computing kpt #: 193 total cpu time spent up to now is 86.4 secs Computing kpt #: 194 total cpu time spent up to now is 86.7 secs Computing kpt #: 195 total cpu time spent up to now is 87.1 secs Computing kpt #: 196 total cpu time spent up to now is 87.4 secs Computing kpt #: 197 total cpu time spent up to now is 87.8 secs Computing kpt #: 198 total cpu time spent up to now is 88.1 secs Computing kpt #: 199 total cpu time spent up to now is 88.5 secs Computing kpt #: 200 total cpu time spent up to now is 88.9 secs Computing kpt #: 201 total cpu time spent up to now is 89.3 secs Computing kpt #: 202 total cpu time spent up to now is 89.8 secs Computing kpt #: 203 total cpu time spent up to now is 90.3 secs Computing kpt #: 204 total cpu time spent up to now is 90.8 secs Computing kpt #: 205 total cpu time spent up to now is 91.2 secs Computing kpt #: 206 total cpu time spent up to now is 91.7 secs Computing kpt #: 207 total cpu time spent up to now is 92.1 secs Computing kpt #: 208 total cpu time spent up to now is 92.5 secs Computing kpt #: 209 total cpu time spent up to now is 93.0 secs Computing kpt #: 210 total cpu time spent up to now is 93.4 secs Computing kpt #: 211 total cpu time spent up to now is 93.9 secs Computing kpt #: 212 total cpu time spent up to now is 94.3 secs Computing kpt #: 213 total cpu time spent up to now is 94.7 secs Computing kpt #: 214 total cpu time spent up to now is 95.1 secs Computing kpt #: 215 total cpu time spent up to now is 95.5 secs Computing kpt #: 216 total cpu time spent up to now is 95.9 secs Computing kpt #: 217 total cpu time spent up to now is 96.3 secs Computing kpt #: 218 total cpu time spent up to now is 96.7 secs Computing kpt #: 219 total cpu time spent up to now is 97.1 secs Computing kpt #: 220 total cpu time spent up to now is 97.5 secs Computing kpt #: 221 total cpu time spent up to now is 97.9 secs Computing kpt #: 222 total cpu time spent up to now is 98.3 secs Computing kpt #: 223 total cpu time spent up to now is 98.7 secs Computing kpt #: 224 total cpu time spent up to now is 99.1 secs Computing kpt #: 225 total cpu time spent up to now is 99.5 secs Computing kpt #: 226 total cpu time spent up to now is 99.9 secs Computing kpt #: 227 total cpu time spent up to now is 100.3 secs Computing kpt #: 228 total cpu time spent up to now is 100.7 secs Computing kpt #: 229 total cpu time spent up to now is 101.1 secs Computing kpt #: 230 total cpu time spent up to now is 101.5 secs Computing kpt #: 231 total cpu time spent up to now is 101.9 secs Computing kpt #: 232 total cpu time spent up to now is 102.3 secs Computing kpt #: 233 total cpu time spent up to now is 102.7 secs Computing kpt #: 234 total cpu time spent up to now is 103.1 secs Computing kpt #: 235 total cpu time spent up to now is 103.5 secs Computing kpt #: 236 total cpu time spent up to now is 103.9 secs Computing kpt #: 237 total cpu time spent up to now is 104.3 secs Computing kpt #: 238 total cpu time spent up to now is 104.7 secs Computing kpt #: 239 total cpu time spent up to now is 105.1 secs Computing kpt #: 240 total cpu time spent up to now is 105.6 secs Computing kpt #: 241 total cpu time spent up to now is 106.0 secs Computing kpt #: 242 total cpu time spent up to now is 106.5 secs Computing kpt #: 243 total cpu time spent up to now is 107.0 secs Computing kpt #: 244 total cpu time spent up to now is 107.5 secs Computing kpt #: 245 total cpu time spent up to now is 108.0 secs Computing kpt #: 246 total cpu time spent up to now is 108.5 secs Computing kpt #: 247 total cpu time spent up to now is 109.1 secs Computing kpt #: 248 total cpu time spent up to now is 109.5 secs Computing kpt #: 249 total cpu time spent up to now is 110.0 secs Computing kpt #: 250 total cpu time spent up to now is 110.5 secs Computing kpt #: 251 total cpu time spent up to now is 110.9 secs Computing kpt #: 252 total cpu time spent up to now is 111.4 secs Computing kpt #: 253 total cpu time spent up to now is 111.8 secs Computing kpt #: 254 total cpu time spent up to now is 112.3 secs Computing kpt #: 255 total cpu time spent up to now is 112.8 secs Computing kpt #: 256 total cpu time spent up to now is 113.2 secs Computing kpt #: 257 total cpu time spent up to now is 113.7 secs Computing kpt #: 258 total cpu time spent up to now is 114.0 secs Computing kpt #: 259 total cpu time spent up to now is 114.4 secs Computing kpt #: 260 total cpu time spent up to now is 114.8 secs Computing kpt #: 261 total cpu time spent up to now is 115.1 secs Computing kpt #: 262 total cpu time spent up to now is 115.5 secs Computing kpt #: 263 total cpu time spent up to now is 115.8 secs Computing kpt #: 264 total cpu time spent up to now is 116.2 secs Computing kpt #: 265 total cpu time spent up to now is 116.5 secs Computing kpt #: 266 total cpu time spent up to now is 116.9 secs Computing kpt #: 267 total cpu time spent up to now is 117.2 secs Computing kpt #: 268 total cpu time spent up to now is 117.5 secs Computing kpt #: 269 total cpu time spent up to now is 117.8 secs Computing kpt #: 270 total cpu time spent up to now is 118.2 secs Computing kpt #: 271 total cpu time spent up to now is 118.5 secs Computing kpt #: 272 total cpu time spent up to now is 118.8 secs Computing kpt #: 273 total cpu time spent up to now is 119.2 secs Computing kpt #: 274 total cpu time spent up to now is 119.5 secs Computing kpt #: 275 total cpu time spent up to now is 119.8 secs Computing kpt #: 276 total cpu time spent up to now is 120.2 secs Computing kpt #: 277 total cpu time spent up to now is 120.6 secs Computing kpt #: 278 total cpu time spent up to now is 121.1 secs Computing kpt #: 279 total cpu time spent up to now is 122.0 secs Computing kpt #: 280 total cpu time spent up to now is 122.4 secs Computing kpt #: 281 total cpu time spent up to now is 122.8 secs Computing kpt #: 282 total cpu time spent up to now is 123.2 secs Computing kpt #: 283 total cpu time spent up to now is 123.6 secs Computing kpt #: 284 total cpu time spent up to now is 124.0 secs Computing kpt #: 285 total cpu time spent up to now is 124.3 secs Computing kpt #: 286 total cpu time spent up to now is 124.7 secs Computing kpt #: 287 total cpu time spent up to now is 125.0 secs Computing kpt #: 288 total cpu time spent up to now is 125.4 secs Computing kpt #: 289 total cpu time spent up to now is 125.7 secs Computing kpt #: 290 total cpu time spent up to now is 126.0 secs Computing kpt #: 291 total cpu time spent up to now is 126.4 secs Computing kpt #: 292 total cpu time spent up to now is 126.7 secs Computing kpt #: 293 total cpu time spent up to now is 127.0 secs Computing kpt #: 294 total cpu time spent up to now is 127.3 secs Computing kpt #: 295 total cpu time spent up to now is 127.7 secs Computing kpt #: 296 total cpu time spent up to now is 128.0 secs Computing kpt #: 297 total cpu time spent up to now is 128.3 secs Computing kpt #: 298 total cpu time spent up to now is 128.7 secs Computing kpt #: 299 total cpu time spent up to now is 129.0 secs Computing kpt #: 300 total cpu time spent up to now is 129.3 secs Computing kpt #: 301 total cpu time spent up to now is 129.7 secs Computing kpt #: 302 total cpu time spent up to now is 130.0 secs Computing kpt #: 303 total cpu time spent up to now is 131.0 secs Computing kpt #: 304 total cpu time spent up to now is 131.5 secs Computing kpt #: 305 total cpu time spent up to now is 132.1 secs Computing kpt #: 306 total cpu time spent up to now is 132.6 secs Computing kpt #: 307 total cpu time spent up to now is 133.1 secs Computing kpt #: 308 total cpu time spent up to now is 133.5 secs Computing kpt #: 309 total cpu time spent up to now is 133.9 secs Computing kpt #: 310 total cpu time spent up to now is 134.3 secs Computing kpt #: 311 total cpu time spent up to now is 134.7 secs Computing kpt #: 312 total cpu time spent up to now is 135.1 secs Computing kpt #: 313 total cpu time spent up to now is 135.4 secs Computing kpt #: 314 total cpu time spent up to now is 135.8 secs Computing kpt #: 315 total cpu time spent up to now is 136.1 secs Computing kpt #: 316 total cpu time spent up to now is 136.5 secs Computing kpt #: 317 total cpu time spent up to now is 136.8 secs Computing kpt #: 318 total cpu time spent up to now is 137.2 secs Computing kpt #: 319 total cpu time spent up to now is 137.5 secs Computing kpt #: 320 total cpu time spent up to now is 137.9 secs Computing kpt #: 321 total cpu time spent up to now is 138.3 secs Computing kpt #: 322 total cpu time spent up to now is 138.6 secs Computing kpt #: 323 total cpu time spent up to now is 139.0 secs Computing kpt #: 324 total cpu time spent up to now is 139.4 secs Computing kpt #: 325 total cpu time spent up to now is 139.7 secs Computing kpt #: 326 total cpu time spent up to now is 140.1 secs Computing kpt #: 327 total cpu time spent up to now is 140.5 secs Computing kpt #: 328 total cpu time spent up to now is 140.9 secs Computing kpt #: 329 total cpu time spent up to now is 141.2 secs Computing kpt #: 330 total cpu time spent up to now is 141.6 secs Computing kpt #: 331 total cpu time spent up to now is 142.0 secs Computing kpt #: 332 total cpu time spent up to now is 142.4 secs Computing kpt #: 333 total cpu time spent up to now is 143.0 secs Computing kpt #: 334 total cpu time spent up to now is 143.4 secs Computing kpt #: 335 total cpu time spent up to now is 143.7 secs Computing kpt #: 336 total cpu time spent up to now is 144.1 secs Computing kpt #: 337 total cpu time spent up to now is 144.5 secs ethr = 2.94E-08, avg # of iterations = 23.4 total cpu time spent up to now is 144.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3169 PWs) bands (ev): -1.5372 -1.5372 3.9160 3.9160 4.0826 4.0826 4.1428 4.1428 4.1622 4.1622 5.0507 5.0507 5.1562 5.1562 5.5249 5.5249 5.7882 5.7882 5.9805 5.9805 6.1009 6.1009 6.2536 6.2536 6.2869 6.2869 7.2129 7.2129 7.8408 7.8408 8.0051 8.0051 8.0322 8.0322 8.3887 8.3887 8.8278 8.8278 9.2583 9.2583 10.6054 10.6054 k = 0.0000 0.0000 0.0155 ( 3167 PWs) bands (ev): -1.5357 -1.5357 3.9145 3.9145 4.0826 4.0826 4.1419 4.1419 4.1623 4.1623 5.0497 5.0497 5.1564 5.1564 5.5245 5.5245 5.7864 5.7864 5.9802 5.9802 6.1007 6.1007 6.2398 6.2398 6.2813 6.2813 7.2322 7.2322 7.8369 7.8369 8.0040 8.0040 8.0273 8.0273 8.3935 8.3935 8.8295 8.8295 9.2685 9.2685 10.6110 10.6110 k = 0.0000 0.0000 0.0311 ( 3169 PWs) bands (ev): -1.5312 -1.5312 3.9095 3.9095 4.0828 4.0828 4.1393 4.1393 4.1624 4.1624 5.0467 5.0467 5.1570 5.1570 5.5231 5.5231 5.7813 5.7813 5.9788 5.9788 6.0999 6.0999 6.1865 6.1865 6.2826 6.2826 7.2839 7.2839 7.8253 7.8253 7.9912 7.9912 8.0229 8.0229 8.4076 8.4076 8.8353 8.8353 9.2986 9.2986 10.6275 10.6275 k = 0.0000 0.0000 0.0466 ( 3169 PWs) bands (ev): -1.5238 -1.5238 3.9008 3.9008 4.0830 4.0830 4.1353 4.1353 4.1628 4.1628 5.0417 5.0417 5.1579 5.1579 5.5207 5.5207 5.7730 5.7730 5.9748 5.9748 6.0899 6.0899 6.1149 6.1149 6.2923 6.2923 7.3547 7.3547 7.8060 7.8060 7.9586 7.9586 8.0289 8.0289 8.4296 8.4296 8.8479 8.8479 9.3463 9.3463 10.6543 10.6543 k = 0.0000 0.0000 0.0622 ( 3177 PWs) bands (ev): -1.5133 -1.5133 3.8870 3.8870 4.0831 4.0831 4.1304 4.1304 4.1635 4.1635 5.0349 5.0349 5.1592 5.1592 5.5172 5.5172 5.7618 5.7618 5.9536 5.9536 6.0217 6.0217 6.1030 6.1030 6.3072 6.3072 7.4322 7.4322 7.7795 7.7795 7.9138 7.9138 8.0403 8.0403 8.4565 8.4565 8.8719 8.8719 9.4094 9.4094 10.6902 10.6902 k = 0.0000 0.0000 0.0777 ( 3181 PWs) bands (ev): -1.4999 -1.4999 3.8673 3.8673 4.0830 4.0830 4.1253 4.1253 4.1646 4.1646 5.0264 5.0264 5.1609 5.1609 5.5122 5.5122 5.7484 5.7484 5.8736 5.8736 5.9951 5.9951 6.1019 6.1019 6.3265 6.3265 7.5072 7.5072 7.7464 7.7464 7.8609 7.8609 8.0554 8.0554 8.4833 8.4833 8.9139 8.9139 9.4850 9.4850 10.7340 10.7340 k = 0.0000 0.0000 0.0933 ( 3173 PWs) bands (ev): -1.4835 -1.4835 3.8401 3.8401 4.0824 4.0824 4.1208 4.1208 4.1665 4.1665 5.0164 5.0164 5.1630 5.1630 5.5058 5.5058 5.7333 5.7333 5.7708 5.7708 5.9900 5.9900 6.1014 6.1014 6.3498 6.3498 7.5746 7.5746 7.7072 7.7072 7.8024 7.8024 8.0733 8.0733 8.5039 8.5039 8.9803 8.9803 9.5712 9.5712 10.7849 10.7849 k = 0.0000 0.0000 0.1088 ( 3185 PWs) bands (ev): -1.4641 -1.4641 3.8040 3.8040 4.0811 4.0811 4.1174 4.1174 4.1691 4.1691 5.0050 5.0050 5.1653 5.1653 5.4973 5.4973 5.6679 5.6679 5.7171 5.7171 5.9882 5.9882 6.1010 6.1010 6.3768 6.3768 7.6319 7.6319 7.6630 7.6630 7.7405 7.7405 8.0937 8.0937 8.5150 8.5150 9.0737 9.0737 9.6659 9.6659 10.8423 10.8423 k = 0.0000 0.0000 0.1244 ( 3185 PWs) bands (ev): -1.4418 -1.4418 3.7581 3.7581 4.0790 4.0790 4.1156 4.1156 4.1729 4.1729 4.9922 4.9922 5.1679 5.1679 5.4865 5.4865 5.5701 5.5701 5.7009 5.7009 5.9872 5.9872 6.1008 6.1008 6.4074 6.4074 7.6133 7.6133 7.6739 7.6739 7.6825 7.6825 8.1160 8.1160 8.5166 8.5166 9.1924 9.1924 9.7678 9.7678 10.9061 10.9061 k = 0.0000 0.0000 0.1399 ( 3185 PWs) bands (ev): -1.4164 -1.4164 3.7016 3.7016 4.0762 4.0762 4.1154 4.1154 4.1778 4.1778 4.9783 4.9783 5.1708 5.1708 5.4732 5.4732 5.4800 5.4800 5.6853 5.6853 5.9867 5.9867 6.1005 6.1005 6.4412 6.4412 7.5601 7.5601 7.6113 7.6113 7.7187 7.7187 8.1397 8.1397 8.5108 8.5108 9.3318 9.3318 9.8760 9.8760 10.9760 10.9760 k = 0.0000 0.0000 0.1554 ( 3185 PWs) bands (ev): -1.3882 -1.3882 3.6344 3.6344 4.0725 4.0725 4.1170 4.1170 4.1839 4.1839 4.9635 4.9635 5.1737 5.1737 5.3990 5.3990 5.4570 5.4570 5.6711 5.6711 5.9862 5.9862 6.1003 6.1003 6.4781 6.4781 7.5034 7.5034 7.5467 7.5467 7.7496 7.7496 8.1644 8.1644 8.4998 8.4998 9.4871 9.4871 9.9895 9.9895 11.0516 11.0516 k = 0.0000 0.0000 0.1710 ( 3185 PWs) bands (ev): -1.3569 -1.3569 3.5565 3.5565 4.0680 4.0680 4.1199 4.1199 4.1912 4.1912 4.9478 4.9478 5.1766 5.1766 5.3279 5.3279 5.4383 5.4383 5.6585 5.6585 5.9859 5.9859 6.1001 6.1001 6.5179 6.5179 7.4438 7.4438 7.4827 7.4827 7.7747 7.7747 8.1897 8.1897 8.4854 8.4854 9.6540 9.6540 10.1078 10.1078 11.1326 11.1326 k = 0.0000 0.0000 0.1865 ( 3185 PWs) bands (ev): -1.3227 -1.3227 3.4688 3.4688 4.0627 4.0627 4.1241 4.1241 4.1996 4.1996 4.9314 4.9314 5.1793 5.1793 5.2668 5.2668 5.4171 5.4171 5.6478 5.6478 5.9856 5.9856 6.0999 6.0999 6.5602 6.5602 7.3824 7.3824 7.4197 7.4197 7.7950 7.7950 8.2151 8.2151 8.4688 8.4688 9.8286 9.8286 10.2303 10.2303 11.2185 11.2185 k = 0.0000 0.0000 0.2021 ( 3189 PWs) bands (ev): -1.2856 -1.2856 3.3720 3.3720 4.0568 4.0568 4.1294 4.1294 4.2089 4.2089 4.9147 4.9147 5.1814 5.1814 5.2153 5.2153 5.3944 5.3944 5.6389 5.6389 5.9853 5.9853 6.0997 6.0997 6.6050 6.6050 7.3200 7.3200 7.3574 7.3574 7.8117 7.8117 8.2402 8.2402 8.4509 8.4509 10.0074 10.0074 10.3568 10.3568 11.3091 11.3091 k = 0.0000 0.0000 0.2176 ( 3187 PWs) bands (ev): -1.2455 -1.2455 3.2673 3.2673 4.0504 4.0504 4.1355 4.1355 4.2192 4.2192 4.8979 4.8979 5.1723 5.1723 5.1827 5.1827 5.3712 5.3712 5.6316 5.6316 5.9851 5.9851 6.0996 6.0996 6.6520 6.6520 7.2575 7.2575 7.2958 7.2958 7.8256 7.8256 8.2648 8.2648 8.4326 8.4326 10.1867 10.1867 10.4870 10.4870 11.4040 11.4040 k = 0.0000 0.0000 0.2332 ( 3177 PWs) bands (ev): -1.2025 -1.2025 3.1558 3.1558 4.0435 4.0435 4.1422 4.1422 4.2305 4.2305 4.8811 4.8811 5.1376 5.1376 5.1820 5.1820 5.3488 5.3488 5.6258 5.6258 5.9849 5.9849 6.0994 6.0994 6.7009 6.7009 7.1957 7.1957 7.2350 7.2350 7.8373 7.8373 8.2883 8.2883 8.4144 8.4144 10.3622 10.3622 10.6206 10.6206 11.5029 11.5029 k = 0.0000 0.0000 0.2487 ( 3181 PWs) bands (ev): -1.1565 -1.1565 3.0389 3.0389 4.0361 4.0361 4.1494 4.1494 4.2424 4.2424 4.8648 4.8648 5.1094 5.1094 5.1786 5.1786 5.3285 5.3285 5.6211 5.6211 5.9847 5.9847 6.0993 6.0993 6.7513 6.7513 7.1351 7.1351 7.1751 7.1751 7.8473 7.8473 8.3101 8.3101 8.3973 8.3973 10.5285 10.5285 10.7575 10.7575 11.6057 11.6057 k = 0.0000 0.0000 0.2642 ( 3185 PWs) bands (ev): -1.1077 -1.1077 2.9177 2.9177 4.0286 4.0286 4.1570 4.1570 4.2549 4.2549 4.8491 4.8491 5.0869 5.0869 5.1710 5.1710 5.3122 5.3122 5.6172 5.6172 5.9845 5.9845 6.0992 6.0992 6.8027 6.8027 7.0760 7.0760 7.1167 7.1167 7.8558 7.8558 8.3281 8.3281 8.3834 8.3834 10.6784 10.6784 10.8975 10.8975 11.6827 11.6827 k = 0.0000 0.0000 0.2798 ( 3189 PWs) bands (ev): -1.0559 -1.0559 2.7931 2.7931 4.0209 4.0209 4.1647 4.1647 4.2679 4.2679 4.8342 4.8342 5.0692 5.0692 5.1586 5.1586 5.3010 5.3010 5.6142 5.6142 5.9843 5.9843 6.0990 6.0990 6.8534 6.8534 7.0190 7.0190 7.0611 7.0611 7.8632 7.8632 8.3357 8.3357 8.3794 8.3794 10.8032 10.8032 11.0404 11.0404 11.5945 11.5945 k = 0.0000 0.0000 0.2953 ( 3180 PWs) bands (ev): -1.0013 -1.0013 2.6661 2.6661 4.0131 4.0131 4.1726 4.1726 4.2815 4.2815 4.8202 4.8202 5.0555 5.0555 5.1415 5.1415 5.2952 5.2952 5.6117 5.6117 5.9841 5.9841 6.0990 6.0990 6.8960 6.8960 6.9663 6.9663 7.0139 7.0139 7.8697 7.8697 8.3287 8.3287 8.3897 8.3897 10.8946 10.8946 11.1861 11.1861 11.4785 11.4785 k = 0.0000 0.0000 0.3109 ( 3176 PWs) bands (ev): -0.9438 -0.9438 2.5375 2.5375 4.0053 4.0053 4.1804 4.1804 4.2954 4.2954 4.8071 4.8071 5.0453 5.0453 5.1209 5.1209 5.2936 5.2936 5.6098 5.6098 5.9840 5.9840 6.0989 6.0989 6.8924 6.8924 6.9239 6.9239 7.0070 7.0070 7.8754 7.8754 8.3159 8.3159 8.4055 8.4055 10.9483 10.9483 11.3339 11.3339 11.3554 11.3554 k = 0.0000 0.0000 0.3264 ( 3180 PWs) bands (ev): -0.8834 -0.8834 2.4079 2.4079 3.9976 3.9976 4.1880 4.1880 4.3095 4.3095 4.7948 4.7948 5.0378 5.0378 5.0982 5.0982 5.2951 5.2951 5.6083 5.6083 5.9838 5.9838 6.0988 6.0988 6.8473 6.8473 6.8785 6.8785 7.0496 7.0496 7.8804 7.8804 8.3021 8.3021 8.4220 8.4220 10.9664 10.9664 11.2295 11.2295 11.4859 11.4859 k = 0.0000 0.0000 0.3420 ( 3180 PWs) bands (ev): -0.8201 -0.8201 2.2779 2.2779 3.9899 3.9899 4.1955 4.1955 4.3237 4.3237 4.7833 4.7833 5.0328 5.0328 5.0746 5.0746 5.2988 5.2988 5.6071 5.6071 5.9836 5.9836 6.0987 6.0987 6.7983 6.7983 6.8297 6.8297 7.1042 7.1042 7.8847 7.8847 8.2888 8.2888 8.4378 8.4378 10.9559 10.9559 11.1059 11.1059 11.6396 11.6396 k = 0.0000 0.0000 0.3575 ( 3182 PWs) bands (ev): -0.7541 -0.7541 2.1480 2.1480 3.9825 3.9825 4.2027 4.2027 4.3378 4.3378 4.7727 4.7727 5.0298 5.0298 5.0509 5.0509 5.3037 5.3037 5.6063 5.6063 5.9835 5.9835 6.0988 6.0988 6.7502 6.7502 6.7817 6.7817 7.1618 7.1618 7.8886 7.8886 8.2763 8.2763 8.4528 8.4528 10.9248 10.9248 10.9856 10.9856 11.7956 11.7956 k = 0.0000 0.0000 0.3731 ( 3186 PWs) bands (ev): -0.6852 -0.6852 2.0185 2.0185 3.9753 3.9753 4.2095 4.2095 4.3520 4.3520 4.7628 4.7628 5.0273 5.0273 5.0290 5.0290 5.3095 5.3095 5.6057 5.6057 5.9833 5.9833 6.0987 6.0987 6.7040 6.7040 6.7357 6.7357 7.2205 7.2205 7.8920 7.8920 8.2648 8.2648 8.4666 8.4666 10.8615 10.8615 10.8885 10.8885 11.9540 11.9540 k = 0.0000 0.0000 0.3886 ( 3178 PWs) bands (ev): -0.6136 -0.6136 1.8898 1.8898 3.9684 3.9684 4.2160 4.2160 4.3659 4.3659 4.7537 4.7537 5.0056 5.0056 5.0287 5.0287 5.3158 5.3158 5.6054 5.6054 5.9832 5.9832 6.0987 6.0987 6.6598 6.6598 6.6922 6.6922 7.2794 7.2794 7.8949 7.8949 8.2545 8.2545 8.4793 8.4793 10.7512 10.7512 10.8355 10.8355 12.1144 12.1144 k = 0.0000 0.0000 0.4041 ( 3178 PWs) bands (ev): -0.5392 -0.5392 1.7622 1.7622 3.9618 3.9618 4.2220 4.2220 4.3794 4.3794 4.7453 4.7453 4.9847 4.9847 5.0299 5.0299 5.3224 5.3224 5.6054 5.6054 5.9831 5.9831 6.0987 6.0987 6.6180 6.6180 6.6515 6.6515 7.3378 7.3378 7.8974 7.8974 8.2452 8.2452 8.4909 8.4909 10.6427 10.6427 10.7822 10.7822 12.2768 12.2768 k = 0.0000 0.0000 0.4197 ( 3186 PWs) bands (ev): -0.4620 -0.4620 1.6359 1.6359 3.9556 3.9556 4.2276 4.2276 4.3923 4.3923 4.7375 4.7375 4.9651 4.9651 5.0319 5.0319 5.3290 5.3290 5.6055 5.6055 5.9830 5.9830 6.0987 6.0987 6.5788 6.5788 6.6137 6.6137 7.3953 7.3953 7.8996 7.8996 8.2370 8.2370 8.5013 8.5013 10.5393 10.5393 10.7288 10.7288 12.4408 12.4408 k = 0.0000 0.0000 0.4352 ( 3180 PWs) bands (ev): -0.3822 -0.3822 1.5112 1.5112 3.9500 3.9500 4.2327 4.2327 4.4046 4.4046 4.7306 4.7306 4.9472 4.9472 5.0346 5.0346 5.3355 5.3355 5.6058 5.6058 5.9829 5.9829 6.0986 6.0986 6.5425 6.5425 6.5790 6.5790 7.4512 7.4512 7.9014 7.9014 8.2300 8.2300 8.5107 8.5107 10.4417 10.4417 10.6770 10.6770 12.6061 12.6061 k = 0.0000 0.0000 0.4508 ( 3176 PWs) bands (ev): -0.2998 -0.2998 1.3882 1.3882 3.9448 3.9448 4.2373 4.2373 4.4161 4.4161 4.7243 4.7243 4.9310 4.9310 5.0376 5.0376 5.3419 5.3419 5.6064 5.6064 5.9827 5.9827 6.0986 6.0986 6.5091 6.5091 6.5475 6.5475 7.5048 7.5048 7.9029 7.9029 8.2240 8.2240 8.5190 8.5190 10.3507 10.3507 10.6281 10.6281 12.7722 12.7722 k = 0.0000 0.0000 0.4663 ( 3172 PWs) bands (ev): -0.2148 -0.2148 1.2673 1.2673 3.9402 3.9402 4.2414 4.2414 4.4267 4.4267 4.7188 4.7188 4.9166 4.9166 5.0407 5.0407 5.3478 5.3478 5.6070 5.6070 5.9826 5.9826 6.0986 6.0986 6.4791 6.4791 6.5193 6.5193 7.5553 7.5553 7.9041 7.9041 8.2189 8.2189 8.5262 8.5262 10.2671 10.2671 10.5831 10.5831 12.9385 12.9385 k = 0.0000 0.0000 0.4819 ( 3180 PWs) bands (ev): -0.1274 -0.1274 1.1485 1.1485 3.9361 3.9361 4.2449 4.2449 4.4360 4.4360 4.7139 4.7139 4.9040 4.9040 5.0438 5.0438 5.3531 5.3531 5.6076 5.6076 5.9826 5.9826 6.0986 6.0986 6.4526 6.4526 6.4945 6.4945 7.6019 7.6019 7.9051 7.9051 8.2148 8.2148 8.5324 8.5324 10.1918 10.1918 10.5428 10.5428 13.1037 13.1037 k = 0.0000 0.0000 0.4974 ( 3178 PWs) bands (ev): -0.0378 -0.0378 1.0321 1.0321 3.9325 3.9325 4.2480 4.2480 4.4442 4.4442 4.7098 4.7098 4.8933 4.8933 5.0467 5.0467 5.3579 5.3579 5.6082 5.6082 5.9825 5.9825 6.0987 6.0987 6.4297 6.4297 6.4733 6.4733 7.6437 7.6437 7.9059 7.9059 8.2115 8.2115 8.5376 8.5376 10.1256 10.1256 10.5078 10.5078 13.2661 13.2661 k = 0.0000 0.0000 0.5130 ( 3178 PWs) bands (ev): 0.0538 0.0538 0.9187 0.9187 3.9296 3.9296 4.2504 4.2504 4.4511 4.4511 4.7065 4.7065 4.8846 4.8846 5.0493 5.0493 5.3619 5.3619 5.6088 5.6088 5.9824 5.9824 6.0987 6.0987 6.4108 6.4108 6.4558 6.4558 7.6797 7.6797 7.9065 7.9065 8.2089 8.2089 8.5419 8.5419 10.0697 10.0697 10.4786 10.4786 13.4228 13.4228 k = 0.0000 0.0000 0.5285 ( 3176 PWs) bands (ev): 0.1465 0.1465 0.8088 0.8088 3.9273 3.9273 4.2524 4.2524 4.4565 4.4565 4.7038 4.7038 4.8777 4.8777 5.0515 5.0515 5.3651 5.3651 5.6093 5.6093 5.9824 5.9824 6.0987 6.0987 6.3959 6.3959 6.4420 6.4420 7.7089 7.7089 7.9070 7.9070 8.2070 8.2070 8.5451 8.5451 10.0249 10.0249 10.4556 10.4556 13.5685 13.5685 k = 0.0000 0.0000 0.5440 ( 3172 PWs) bands (ev): 0.2385 0.2385 0.7046 0.7046 3.9257 3.9257 4.2537 4.2537 4.4604 4.4604 4.7019 4.7019 4.8730 4.8730 5.0532 5.0532 5.3675 5.3675 5.6097 5.6097 5.9824 5.9824 6.0987 6.0987 6.3852 6.3852 6.4321 6.4321 7.7305 7.7305 7.9073 7.9073 8.2057 8.2057 8.5475 8.5475 9.9921 9.9921 10.4389 10.4389 13.6938 13.6938 k = 0.0000 0.0000 0.5596 ( 3182 PWs) bands (ev): 0.3227 0.3227 0.6131 0.6131 3.9247 3.9247 4.2545 4.2545 4.4627 4.4627 4.7008 4.7008 4.8701 4.8701 5.0539 5.0539 5.3689 5.3689 5.6100 5.6100 5.9824 5.9824 6.0987 6.0987 6.3787 6.3787 6.4261 6.4261 7.7437 7.7437 7.9076 7.9076 8.2049 8.2049 8.5489 8.5489 9.9722 9.9722 10.4288 10.4288 13.7828 13.7828 k = 0.0000 0.0000 0.5751 ( 3178 PWs) bands (ev): 0.3667 0.3667 0.5666 0.5666 3.9244 3.9244 4.2548 4.2548 4.4635 4.4635 4.7004 4.7004 4.8691 4.8691 5.0543 5.0543 5.3694 5.3694 5.6101 5.6101 5.9824 5.9824 6.0987 6.0987 6.3765 6.3765 6.4241 6.4241 7.7482 7.7482 7.9077 7.9077 8.2047 8.2047 8.5493 8.5493 9.9654 9.9654 10.4254 10.4254 13.8159 13.8159 k = 0.0000 0.0000 0.5751 ( 3178 PWs) bands (ev): 0.3667 0.3667 0.5666 0.5666 3.9244 3.9244 4.2548 4.2548 4.4635 4.4635 4.7004 4.7004 4.8691 4.8691 5.0543 5.0543 5.3694 5.3694 5.6101 5.6101 5.9824 5.9824 6.0987 6.0987 6.3765 6.3765 6.4241 6.4241 7.7482 7.7482 7.9077 7.9077 8.2047 8.2047 8.5493 8.5493 9.9654 9.9654 10.4254 10.4254 13.8159 13.8159 k =-0.0135 0.0077 0.5751 ( 3186 PWs) bands (ev): 0.3682 0.3682 0.5679 0.5679 3.9247 3.9247 4.2543 4.2543 4.4634 4.4634 4.6990 4.6990 4.8673 4.8673 5.0541 5.0541 5.3686 5.3686 5.6062 5.6062 5.9823 5.9823 6.0986 6.0986 6.3719 6.3719 6.4300 6.4300 7.7335 7.7335 7.8987 7.8987 8.2065 8.2065 8.5517 8.5517 9.9843 9.9843 10.4430 10.4430 13.8148 13.8148 k =-0.0270 0.0154 0.5751 ( 3192 PWs) bands (ev): 0.3727 0.3727 0.5720 0.5720 3.9259 3.9259 4.2529 4.2529 4.4631 4.4631 4.6946 4.6946 4.8618 4.8618 5.0536 5.0536 5.3661 5.3661 5.5952 5.5952 5.9822 5.9822 6.0985 6.0985 6.3569 6.3569 6.4486 6.4486 7.6906 7.6906 7.8699 7.8699 8.2156 8.2156 8.5587 8.5587 10.0393 10.0393 10.4947 10.4947 13.8113 13.8113 k =-0.0405 0.0230 0.5751 ( 3188 PWs) bands (ev): 0.3803 0.3803 0.5787 0.5787 3.9279 3.9279 4.2505 4.2505 4.4626 4.4626 4.6873 4.6873 4.8527 4.8527 5.0529 5.0529 5.3619 5.3619 5.5791 5.5791 5.9821 5.9821 6.0983 6.0983 6.3313 6.3313 6.4791 6.4791 7.6226 7.6226 7.8183 7.8183 8.2382 8.2382 8.5706 8.5706 10.1261 10.1261 10.5774 10.5774 13.8041 13.8041 k =-0.0541 0.0307 0.5751 ( 3192 PWs) bands (ev): 0.3909 0.3909 0.5881 0.5881 3.9306 3.9306 4.2470 4.2470 4.4618 4.4618 4.6769 4.6769 4.8396 4.8396 5.0519 5.0519 5.3556 5.3556 5.5602 5.5602 5.9820 5.9820 6.0981 6.0981 6.2964 6.2964 6.5193 6.5193 7.5337 7.5337 7.7455 7.7455 8.2770 8.2770 8.5874 8.5874 10.2393 10.2393 10.6870 10.6870 13.7753 13.7753 k =-0.0676 0.0384 0.5751 ( 3194 PWs) bands (ev): 0.4045 0.4045 0.6002 0.6002 3.9342 3.9342 4.2425 4.2425 4.4608 4.4608 4.6633 4.6633 4.8227 4.8227 5.0506 5.0506 5.3469 5.3469 5.5409 5.5409 5.9818 5.9818 6.0978 6.0978 6.2540 6.2540 6.5665 6.5665 7.4282 7.4282 7.6565 7.6565 8.3310 8.3310 8.6094 8.6094 10.3737 10.3737 10.8191 10.8191 13.7082 13.7082 k =-0.0811 0.0461 0.5751 ( 3196 PWs) bands (ev): 0.4210 0.4210 0.6150 0.6150 3.9385 3.9385 4.2367 4.2367 4.4595 4.4595 4.6463 4.6463 4.8020 4.8020 5.0493 5.0493 5.3358 5.3358 5.5231 5.5231 5.9816 5.9816 6.0975 6.0975 6.2054 6.2054 6.6186 6.6186 7.3104 7.3104 7.5566 7.5566 8.3978 8.3978 8.6369 8.6369 10.5248 10.5248 10.9697 10.9697 13.6317 13.6318 k =-0.0946 0.0538 0.5751 ( 3192 PWs) bands (ev): 0.4406 0.4406 0.6325 0.6325 3.9437 3.9437 4.2297 4.2297 4.4580 4.4580 4.6256 4.6256 4.7774 4.7774 5.0476 5.0476 5.3225 5.3225 5.5081 5.5081 5.9813 5.9813 6.0970 6.0970 6.1519 6.1519 6.6739 6.6739 7.1836 7.1836 7.4502 7.4502 8.4753 8.4753 8.6703 8.6703 10.6894 10.6894 11.1355 11.1355 13.5522 13.5522 k =-0.1081 0.0615 0.5751 ( 3192 PWs) bands (ev): 0.4632 0.4632 0.6526 0.6526 3.9496 3.9496 4.2213 4.2213 4.4561 4.4561 4.6010 4.6010 4.7493 4.7493 5.0459 5.0459 5.3077 5.3077 5.4963 5.4963 5.9810 5.9810 6.0945 6.0945 6.0969 6.0969 6.7306 6.7306 7.0509 7.0509 7.3408 7.3408 8.5615 8.5615 8.7098 8.7098 10.8649 10.8649 11.3138 11.3138 13.4716 13.4716 k =-0.1216 0.0691 0.5751 ( 3184 PWs) bands (ev): 0.4888 0.4888 0.6754 0.6754 3.9563 3.9563 4.2112 4.2112 4.4538 4.4538 4.5724 4.5724 4.7181 4.7181 5.0441 5.0441 5.2922 5.2922 5.4876 5.4876 5.9805 5.9805 6.0351 6.0351 6.0959 6.0959 6.7877 6.7877 6.9145 6.9145 7.2307 7.2307 8.6548 8.6548 8.7562 8.7562 11.0492 11.0492 11.5023 11.5023 13.3909 13.3909 k =-0.1351 0.0768 0.5751 ( 3188 PWs) bands (ev): 0.5174 0.5174 0.7009 0.7009 3.9639 3.9639 4.1992 4.1992 4.4510 4.4510 4.5394 4.5394 4.6842 4.6842 5.0420 5.0420 5.2767 5.2767 5.4812 5.4812 5.9735 5.9735 5.9798 5.9798 6.0950 6.0950 6.7763 6.7763 6.8440 6.8440 7.1219 7.1219 8.7529 8.7529 8.8110 8.8110 11.2410 11.2410 11.6994 11.6994 13.3111 13.3111 k =-0.1486 0.0845 0.5751 ( 3190 PWs) bands (ev): 0.5490 0.5490 0.7291 0.7291 3.9722 3.9722 4.1853 4.1853 4.4472 4.4472 4.5018 4.5018 4.6486 4.6486 5.0398 5.0398 5.2618 5.2618 5.4769 5.4769 5.9108 5.9108 5.9790 5.9790 6.0939 6.0939 6.6382 6.6382 6.8986 6.8986 7.0159 7.0159 8.8473 8.8473 8.8820 8.8820 11.4392 11.4392 11.9036 11.9036 13.2325 13.2325 k =-0.1622 0.0922 0.5751 ( 3188 PWs) bands (ev): 0.5835 0.5835 0.7598 0.7598 3.9812 3.9812 4.1689 4.1689 4.4422 4.4422 4.4595 4.4595 4.6123 4.6123 5.0376 5.0376 5.2479 5.2479 5.4740 5.4740 5.8474 5.8474 5.9777 5.9777 6.0923 6.0923 6.5018 6.5018 6.9137 6.9137 6.9510 6.9510 8.9246 8.9246 8.9821 8.9821 11.6428 11.6428 12.1141 12.1141 13.1556 13.1556 k =-0.1757 0.0999 0.5751 ( 3196 PWs) bands (ev): 0.6210 0.6210 0.7932 0.7932 3.9911 3.9911 4.1497 4.1497 4.4120 4.4120 4.4351 4.4351 4.5767 4.5767 5.0351 5.0351 5.2349 5.2349 5.4723 5.4723 5.7839 5.7839 5.9755 5.9755 6.0899 6.0899 6.3690 6.3690 6.8161 6.8161 7.0005 7.0005 9.0006 9.0006 9.0952 9.0952 11.8511 11.8511 12.3298 12.3298 13.0807 13.0807 k =-0.1892 0.1075 0.5751 ( 3196 PWs) bands (ev): 0.6614 0.6614 0.8293 0.8293 4.0018 4.0018 4.1274 4.1274 4.3596 4.3596 4.4244 4.4244 4.5439 4.5439 5.0323 5.0323 5.2231 5.2231 5.4714 5.4714 5.7205 5.7205 5.9714 5.9714 6.0851 6.0851 6.2437 6.2437 6.7240 6.7240 7.0468 7.0468 9.0823 9.0823 9.2138 9.2138 12.0634 12.0634 12.5500 12.5500 13.0080 13.0080 k =-0.2027 0.1152 0.5751 ( 3194 PWs) bands (ev): 0.7048 0.7048 0.8679 0.8679 4.0132 4.0132 4.1015 4.1015 4.3022 4.3022 4.4079 4.4079 4.5167 4.5167 5.0294 5.0294 5.2122 5.2122 5.4710 5.4710 5.6577 5.6577 5.9606 5.9606 6.0682 6.0682 6.1414 6.1414 6.6378 6.6378 7.0898 7.0898 9.1708 9.1708 9.3363 9.3363 12.2789 12.2789 12.7740 12.7740 12.9377 12.9377 k =-0.2162 0.1229 0.5751 ( 3192 PWs) bands (ev): 0.7510 0.7510 0.9092 0.9092 4.0252 4.0252 4.0713 4.0713 4.2398 4.2398 4.3840 4.3840 4.4968 4.4968 5.0262 5.0262 5.2023 5.2023 5.4710 5.4710 5.5957 5.5957 5.9200 5.9200 6.0213 6.0213 6.1040 6.1040 6.5578 6.5578 7.1293 7.1293 9.2664 9.2664 9.4621 9.4621 12.4965 12.4965 12.8698 12.8698 13.0013 13.0013 k =-0.2297 0.1306 0.5751 ( 3194 PWs) bands (ev): 0.8002 0.8002 0.9530 0.9530 4.0358 4.0358 4.0384 4.0384 4.1726 4.1726 4.3541 4.3541 4.4837 4.4837 5.0224 5.0224 5.1930 5.1930 5.4707 5.4707 5.5354 5.5354 5.8312 5.8312 5.9993 5.9993 6.0957 6.0957 6.4843 6.4843 7.1653 7.1653 9.3688 9.3688 9.5907 9.5907 12.7134 12.7134 12.8049 12.8049 13.2303 13.2303 k =-0.2432 0.1383 0.5751 ( 3190 PWs) bands (ev): 0.8522 0.8522 0.9994 0.9994 3.9957 3.9957 4.0511 4.0511 4.1012 4.1012 4.3207 4.3207 4.4751 4.4751 5.0181 5.0181 5.1845 5.1845 5.4621 5.4621 5.4850 5.4850 5.7302 5.7302 5.9925 5.9925 6.0912 6.0912 6.4174 6.4174 7.1979 7.1979 9.4778 9.4778 9.7218 9.7218 12.7418 12.7418 12.9218 12.9218 13.2683 13.2683 k =-0.2568 0.1459 0.5751 ( 3190 PWs) bands (ev): 0.9071 0.9071 1.0484 1.0484 3.9488 3.9488 4.0248 4.0248 4.0657 4.0657 4.2863 4.2863 4.4691 4.4691 5.0129 5.0129 5.1763 5.1763 5.4121 5.4121 5.4774 5.4774 5.6327 5.6327 5.9895 5.9895 6.0871 6.0871 6.3573 6.3573 7.2273 7.2273 9.5932 9.5932 9.8551 9.8551 12.6823 12.6823 13.0695 13.0695 13.2988 13.2988 k =-0.2703 0.1536 0.5751 ( 3188 PWs) bands (ev): 0.9649 0.9649 1.0999 1.0999 3.8943 3.8943 3.9467 3.9467 4.0792 4.0792 4.2525 4.2525 4.4647 4.4647 5.0068 5.0068 5.1682 5.1682 5.3560 5.3560 5.4780 5.4780 5.5425 5.5425 5.9878 5.9878 6.0823 6.0823 6.3041 6.3041 7.2536 7.2536 9.7145 9.7145 9.9901 9.9901 12.6255 12.6255 13.0868 13.0868 13.4656 13.4656 k =-0.2838 0.1613 0.5751 ( 3190 PWs) bands (ev): 1.0254 1.0254 1.1539 1.1539 3.8303 3.8303 3.8677 3.8677 4.0921 4.0921 4.2210 4.2210 4.4611 4.4611 4.9993 4.9993 5.1597 5.1597 5.3014 5.3014 5.4615 5.4615 5.4793 5.4793 5.9867 5.9867 6.0761 6.0761 6.2581 6.2581 7.2771 7.2771 9.8416 9.8416 10.1266 10.1266 12.5717 12.5717 13.0587 13.0587 13.5322 13.5322 k =-0.2973 0.1690 0.5751 ( 3186 PWs) bands (ev): 1.0887 1.0887 1.2104 1.2104 3.7545 3.7545 3.7906 3.7906 4.1017 4.1017 4.1948 4.1948 4.4581 4.4581 4.9902 4.9902 5.1495 5.1495 5.2503 5.2503 5.3906 5.3906 5.4809 5.4809 5.9860 5.9860 6.0678 6.0678 6.2197 6.2197 7.2979 7.2979 9.9739 9.9739 10.2640 10.2640 12.5209 12.5209 13.0248 13.0248 13.5086 13.5086 k =-0.3108 0.1767 0.5751 ( 3178 PWs) bands (ev): 1.1548 1.1548 1.2693 1.2693 3.6692 3.6692 3.7136 3.7136 4.1020 4.1020 4.1802 4.1802 4.4557 4.4557 4.9793 4.9793 5.1336 5.1336 5.2066 5.2066 5.3302 5.3302 5.4826 5.4826 5.9854 5.9854 6.0564 6.0564 6.1893 6.1893 7.3165 7.3165 10.1111 10.1111 10.4020 10.4020 12.4731 12.4731 12.9921 12.9921 13.4832 13.4832 k =-0.3243 0.1844 0.5751 ( 3186 PWs) bands (ev): 1.2235 1.2235 1.3307 1.3307 3.5789 3.5789 3.6332 3.6332 4.0885 4.0885 4.1819 4.1819 4.4535 4.4535 4.9663 4.9663 5.1047 5.1047 5.1776 5.1776 5.2802 5.2802 5.4842 5.4842 5.9849 5.9849 6.0416 6.0416 6.1668 6.1668 7.3328 7.3328 10.2528 10.2528 10.5399 10.5399 12.4284 12.4284 12.9628 12.9628 13.4554 13.4554 k =-0.3378 0.1920 0.5751 ( 3186 PWs) bands (ev): 1.2950 1.2950 1.3945 1.3945 3.4857 3.4857 3.5482 3.5482 4.0669 4.0669 4.1944 4.1944 4.4517 4.4517 4.9516 4.9516 5.0638 5.0638 5.1626 5.1626 5.2402 5.2402 5.4859 5.4859 5.9846 5.9846 6.0241 6.0241 6.1512 6.1512 7.3471 7.3471 10.3987 10.3987 10.6770 10.6770 12.3869 12.3869 12.9380 12.9380 13.4245 13.4245 k =-0.3514 0.1997 0.5751 ( 3186 PWs) bands (ev): 1.3690 1.3690 1.4606 1.4606 3.3907 3.3907 3.4587 3.4587 4.0434 4.0434 4.2115 4.2115 4.4502 4.4502 4.9355 4.9355 5.0183 5.0183 5.1541 5.1541 5.2091 5.2091 5.4876 5.4876 5.9842 5.9842 6.0054 6.0054 6.1408 6.1408 7.3598 7.3598 10.5483 10.5483 10.8124 10.8124 12.3486 12.3486 12.9186 12.9186 13.3895 13.3895 k =-0.3649 0.2074 0.5751 ( 3194 PWs) bands (ev): 1.4456 1.4456 1.5290 1.5290 3.2945 3.2945 3.3652 3.3652 4.0203 4.0203 4.2309 4.2309 4.4489 4.4489 4.9189 4.9189 4.9723 4.9723 5.1481 5.1481 5.1854 5.1854 5.4893 5.4893 5.9836 5.9836 5.9872 5.9872 6.1338 6.1338 7.3707 7.3707 10.7011 10.7011 10.9451 10.9451 12.3136 12.3136 12.9054 12.9054 13.3493 13.3493 k =-0.3784 0.2151 0.5751 ( 3198 PWs) bands (ev): 1.5247 1.5247 1.5997 1.5997 3.1976 3.1976 3.2686 3.2686 3.9987 3.9987 4.2519 4.2519 4.4480 4.4480 4.9025 4.9025 4.9270 4.9270 5.1435 5.1435 5.1675 5.1675 5.4908 5.4908 5.9692 5.9692 5.9838 5.9838 6.1289 6.1289 7.3802 7.3802 10.8568 10.8568 11.0738 11.0738 12.2818 12.2818 12.8996 12.8996 13.3024 13.3024 k =-0.3919 0.2228 0.5751 ( 3202 PWs) bands (ev): 1.6062 1.6062 1.6726 1.6726 3.1005 3.1005 3.1695 3.1695 3.9789 3.9789 4.2738 4.2738 4.4475 4.4475 4.8830 4.8830 4.8871 4.8871 5.1397 5.1397 5.1540 5.1540 5.4922 5.4922 5.9533 5.9533 5.9835 5.9835 6.1254 6.1254 7.3884 7.3884 11.0147 11.0147 11.1968 11.1968 12.2533 12.2533 12.9021 12.9021 13.2471 13.2471 k =-0.4054 0.2304 0.5751 ( 3206 PWs) bands (ev): 1.6900 1.6900 1.7476 1.7476 3.0035 3.0035 3.0688 3.0688 3.9612 3.9612 4.2962 4.2962 4.4474 4.4474 4.8406 4.8406 4.8731 4.8731 5.1364 5.1364 5.1440 5.1440 5.4935 5.4935 5.9392 5.9392 5.9833 5.9833 6.1229 6.1229 7.3954 7.3954 11.1742 11.1742 11.3123 11.3123 12.2281 12.2281 12.9142 12.9142 13.1816 13.1816 k =-0.4189 0.2381 0.5751 ( 3210 PWs) bands (ev): 1.7759 1.7759 1.8245 1.8245 2.9070 2.9070 2.9670 2.9670 3.9456 3.9456 4.3186 4.3186 4.4480 4.4480 4.8000 4.8000 4.8609 4.8609 5.1338 5.1338 5.1365 5.1365 5.4947 5.4947 5.9270 5.9270 5.9831 5.9831 6.1210 6.1210 7.4012 7.4012 11.3339 11.3339 11.4187 11.4187 12.2063 12.2063 12.9369 12.9369 13.1045 13.1045 k =-0.4324 0.2458 0.5751 ( 3214 PWs) bands (ev): 1.8638 1.8638 1.9033 1.9033 2.8113 2.8113 2.8650 2.8650 3.9323 3.9323 4.3405 4.3405 4.4496 4.4496 4.7618 4.7618 4.8505 4.8505 5.1310 5.1310 5.1316 5.1316 5.4958 5.4958 5.9168 5.9168 5.9830 5.9830 6.1196 6.1196 7.4061 7.4061 11.4857 11.4857 11.5207 11.5207 12.1879 12.1879 12.9700 12.9700 13.0156 13.0156 k =-0.4459 0.2535 0.5751 ( 3214 PWs) bands (ev): 1.9533 1.9533 1.9837 1.9837 2.7169 2.7169 2.7635 2.7635 3.9214 3.9214 4.3607 4.3607 4.4527 4.4527 4.7264 4.7264 4.8420 4.8420 5.1268 5.1268 5.1298 5.1298 5.4967 5.4967 5.9085 5.9085 5.9828 5.9828 6.1185 6.1185 7.4099 7.4099 11.5823 11.5823 11.6621 11.6621 12.1730 12.1730 12.9113 12.9113 13.0172 13.0172 k =-0.4595 0.2612 0.5751 ( 3218 PWs) bands (ev): 2.0438 2.0438 2.0650 2.0650 2.6244 2.6244 2.6634 2.6634 3.9129 3.9129 4.3778 4.3778 4.4580 4.4580 4.6947 4.6947 4.8355 4.8355 5.1239 5.1239 5.1285 5.1285 5.4973 5.4973 5.9022 5.9022 5.9827 5.9827 6.1177 6.1177 7.4129 7.4129 11.6462 11.6462 11.8160 11.8160 12.1616 12.1616 12.7992 12.7992 13.0704 13.0704 k =-0.4730 0.2688 0.5751 ( 3218 PWs) bands (ev): 2.1337 2.1337 2.1459 2.1459 2.5352 2.5352 2.5668 2.5668 3.9068 3.9068 4.3901 4.3901 4.4652 4.4652 4.6684 4.6684 4.8309 4.8309 5.1219 5.1219 5.1275 5.1275 5.4978 5.4978 5.8976 5.8976 5.9826 5.9826 6.1172 6.1172 7.4150 7.4150 11.6915 11.6915 11.9620 11.9620 12.1543 12.1543 12.6822 12.6822 13.1258 13.1258 k =-0.4865 0.2765 0.5751 ( 3222 PWs) bands (ev): 2.2172 2.2172 2.2210 2.2210 2.4542 2.4542 2.4800 2.4800 3.9031 3.9031 4.3972 4.3972 4.4723 4.4723 4.6502 4.6502 4.8282 4.8282 5.1207 5.1207 5.1269 5.1269 5.4981 5.4981 5.8949 5.8949 5.9826 5.9826 6.1169 6.1169 7.4162 7.4162 11.7185 11.7185 12.0816 12.0816 12.1545 12.1545 12.5751 12.5751 13.1710 13.1710 k =-0.5000 0.2842 0.5751 ( 3226 PWs) bands (ev): 2.2608 2.2608 2.2641 2.2641 2.4098 2.4098 2.4346 2.4346 3.9019 3.9019 4.3995 4.3995 4.4754 4.4754 4.6435 4.6435 4.8272 4.8272 5.1203 5.1203 5.1267 5.1267 5.4982 5.4982 5.8939 5.8939 5.9825 5.9825 6.1168 6.1168 7.4166 7.4166 11.7275 11.7275 12.1231 12.1231 12.1692 12.1692 12.5231 12.5231 13.1891 13.1891 k =-0.5000 0.2842 0.5751 ( 3226 PWs) bands (ev): 2.2608 2.2608 2.2641 2.2641 2.4098 2.4098 2.4346 2.4346 3.9019 3.9019 4.3995 4.3995 4.4754 4.4754 4.6435 4.6435 4.8272 4.8272 5.1203 5.1203 5.1267 5.1267 5.4982 5.4982 5.8939 5.8939 5.9825 5.9825 6.1168 6.1168 7.4166 7.4166 11.7275 11.7275 12.1231 12.1231 12.1692 12.1692 12.5231 12.5231 13.1891 13.1891 k =-0.4904 0.2787 0.5641 ( 3224 PWs) bands (ev): 2.1856 2.1856 2.2637 2.2637 2.4219 2.4219 2.5012 2.5012 3.9031 3.9031 4.3972 4.3972 4.4723 4.4723 4.6503 4.6503 4.8282 4.8282 5.1207 5.1207 5.1269 5.1269 5.4981 5.4981 5.8949 5.8949 5.9826 5.9826 6.1169 6.1169 7.4162 7.4162 11.7185 11.7185 12.0863 12.0863 12.1482 12.1482 12.5767 12.5767 13.1703 13.1703 k =-0.4808 0.2733 0.5530 ( 3218 PWs) bands (ev): 2.0619 2.0619 2.2680 2.2680 2.4262 2.4262 2.6256 2.6256 3.9069 3.9069 4.3901 4.3901 4.4648 4.4648 4.6688 4.6688 4.8310 4.8310 5.1219 5.1219 5.1275 5.1275 5.4978 5.4978 5.8977 5.8977 5.9826 5.9826 6.1173 6.1173 7.4150 7.4150 11.6918 11.6918 11.9827 11.9827 12.1228 12.1228 12.6936 12.6936 13.1195 13.1195 k =-0.4712 0.2678 0.5419 ( 3214 PWs) bands (ev): 1.9329 1.9329 2.2751 2.2751 2.4318 2.4318 2.7571 2.7571 3.9131 3.9131 4.3783 4.3783 4.4565 4.4565 4.6958 4.6958 4.8357 4.8357 5.1238 5.1238 5.1285 5.1285 5.4973 5.4973 5.9024 5.9024 5.9828 5.9828 6.1178 6.1178 7.4129 7.4129 11.6489 11.6489 11.8569 11.8569 12.0904 12.0904 12.8328 12.8328 13.0481 13.0481 k =-0.4615 0.2623 0.5309 ( 3218 PWs) bands (ev): 1.8033 1.8033 2.2851 2.2851 2.4395 2.4395 2.8898 2.8898 3.9217 3.9217 4.3625 4.3625 4.4492 4.4492 4.7284 4.7284 4.8425 4.8425 5.1264 5.1264 5.1298 5.1298 5.4966 5.4966 5.9092 5.9092 5.9829 5.9829 6.1186 6.1186 7.4100 7.4100 11.5917 11.5917 11.7255 11.7255 12.0487 12.0487 12.9640 12.9640 12.9830 12.9830 k =-0.4519 0.2569 0.5198 ( 3210 PWs) bands (ev): 1.6746 1.6746 2.2979 2.2979 2.4493 2.4493 3.0220 3.0220 3.9328 3.9328 4.3441 4.3441 4.4431 4.4431 4.7651 4.7651 4.8515 4.8515 5.1298 5.1298 5.1316 5.1316 5.4957 5.4957 5.9183 5.9183 5.9831 5.9831 6.1198 6.1198 7.4063 7.4063 11.5214 11.5214 11.5943 11.5943 11.9987 11.9987 12.8761 12.8761 13.1368 13.1368 k =-0.4423 0.2514 0.5088 ( 3210 PWs) bands (ev): 1.5471 1.5471 2.3136 2.3136 2.4613 2.4613 3.1525 3.1525 3.9463 3.9463 4.3245 4.3245 4.4378 4.4378 4.8051 4.8051 4.8627 4.8627 5.1338 5.1338 5.1340 5.1340 5.4946 5.4946 5.9298 5.9298 5.9833 5.9833 6.1214 6.1214 7.4019 7.4019 11.4340 11.4340 11.4715 11.4715 11.9421 11.9421 12.7845 12.7845 13.2956 13.2956 k =-0.4327 0.2459 0.4977 ( 3206 PWs) bands (ev): 1.4213 1.4213 2.3320 2.3320 2.4754 2.4754 3.2804 3.2804 3.9622 3.9622 4.3047 4.3047 4.4328 4.4328 4.8476 4.8476 4.8764 4.8764 5.1366 5.1366 5.1391 5.1391 5.4932 5.4932 5.9439 5.9439 5.9837 5.9837 6.1237 6.1237 7.3968 7.3968 11.3172 11.3172 11.3720 11.3720 11.8803 11.8803 12.6922 12.6922 13.4578 13.4578 k =-0.4231 0.2405 0.4866 ( 3202 PWs) bands (ev): 1.2974 1.2974 2.3533 2.3533 2.4915 2.4915 3.4047 3.4047 3.9803 3.9803 4.2853 4.2853 4.4279 4.4279 4.8923 4.8923 4.8927 4.8927 5.1399 5.1399 5.1450 5.1450 5.4918 5.4918 5.9604 5.9604 5.9846 5.9846 6.1270 6.1270 7.3910 7.3910 11.1900 11.1900 11.2789 11.2789 11.8148 11.8148 12.6000 12.6000 13.6229 13.6229 k =-0.4135 0.2350 0.4756 ( 3198 PWs) bands (ev): 1.1754 1.1754 2.3773 2.3773 2.5098 2.5098 3.5242 3.5242 4.0006 4.0006 4.2666 4.2666 4.4229 4.4229 4.9117 4.9117 4.9389 4.9389 5.1439 5.1439 5.1520 5.1520 5.4902 5.4902 5.9762 5.9762 5.9895 5.9895 6.1322 6.1322 7.3846 7.3846 11.0628 11.0628 11.1838 11.1838 11.7468 11.7468 12.5089 12.5089 13.7908 13.7908 k =-0.4038 0.2296 0.4645 ( 3200 PWs) bands (ev): 1.0555 1.0555 2.4041 2.4041 2.5301 2.5301 3.6378 3.6378 4.0230 4.0230 4.2493 4.2493 4.4177 4.4177 4.9336 4.9336 4.9869 4.9869 5.1489 5.1489 5.1599 5.1599 5.4883 5.4883 5.9810 5.9810 6.0076 6.0076 6.1404 6.1404 7.3776 7.3776 10.9371 10.9371 11.0864 11.0864 11.6772 11.6772 12.4191 12.4191 13.9613 13.9613 k =-0.3942 0.2241 0.4535 ( 3204 PWs) bands (ev): 0.9378 0.9378 2.4337 2.4337 2.5524 2.5524 3.7444 3.7444 4.0469 4.0469 4.2334 4.2334 4.4123 4.4123 4.9581 4.9581 5.0354 5.0354 5.1558 5.1558 5.1692 5.1692 5.4861 5.4861 5.9820 5.9820 6.0306 6.0306 6.1546 6.1546 7.3700 7.3700 10.8133 10.8133 10.9872 10.9872 11.6069 11.6069 12.3311 12.3311 14.1343 14.1343 k =-0.3846 0.2186 0.4424 ( 3204 PWs) bands (ev): 0.8224 0.8224 2.4659 2.4659 2.5767 2.5767 3.8429 3.8429 4.0720 4.0720 4.2197 4.2197 4.4067 4.4067 4.9849 4.9849 5.0817 5.0817 5.1671 5.1671 5.1798 5.1798 5.4838 5.4838 5.9824 5.9824 6.0518 6.0518 6.1791 6.1791 7.3621 7.3621 10.6915 10.6915 10.8869 10.8869 11.5365 11.5365 12.2450 12.2450 14.3097 14.3097 k =-0.3750 0.2132 0.4313 ( 3200 PWs) bands (ev): 0.7093 0.7093 2.5008 2.5008 2.6030 2.6030 3.9325 3.9325 4.0967 4.0967 4.2097 4.2097 4.4010 4.4010 5.0131 5.0131 5.1186 5.1186 5.1899 5.1899 5.1923 5.1923 5.4815 5.4815 5.9827 5.9827 6.0678 6.0678 6.2181 6.2181 7.3537 7.3537 10.5720 10.5720 10.7861 10.7861 11.4666 11.4666 12.1609 12.1609 14.4874 14.4874 k =-0.3654 0.2077 0.4203 ( 3196 PWs) bands (ev): 0.5987 0.5987 2.5384 2.5384 2.6312 2.6312 4.0128 4.0128 4.1178 4.1178 4.2062 4.2062 4.3953 4.3953 5.0420 5.0420 5.1394 5.1394 5.2058 5.2058 5.2316 5.2316 5.4790 5.4790 5.9830 5.9830 6.0783 6.0783 6.2729 6.2729 7.3451 7.3451 10.4547 10.4547 10.6852 10.6852 11.3975 11.3975 12.0789 12.0789 14.4280 14.4280 k =-0.3558 0.2022 0.4092 ( 3196 PWs) bands (ev): 0.4905 0.4905 2.5786 2.5786 2.6612 2.6612 4.0837 4.0837 4.1296 4.1296 4.2149 4.2149 4.3898 4.3898 5.0703 5.0703 5.1507 5.1507 5.2218 5.2218 5.2844 5.2844 5.4765 5.4765 5.9832 5.9832 6.0850 6.0850 6.3428 6.3428 7.3363 7.3363 10.3396 10.3396 10.5847 10.5847 11.3296 11.3296 11.9991 11.9991 14.2137 14.2137 k =-0.3462 0.1968 0.3982 ( 3194 PWs) bands (ev): 0.3849 0.3849 2.6213 2.6213 2.6930 2.6930 4.1305 4.1305 4.1458 4.1458 4.2366 4.2366 4.3849 4.3849 5.0969 5.0969 5.1587 5.1587 5.2398 5.2398 5.3423 5.3423 5.4742 5.4742 5.9834 5.9834 6.0894 6.0894 6.4269 6.4269 7.3274 7.3274 10.2270 10.2270 10.4849 10.4849 11.2632 11.2632 11.9215 11.9215 13.9978 13.9978 k =-0.3365 0.1913 0.3871 ( 3192 PWs) bands (ev): 0.2818 0.2818 2.6665 2.6665 2.7266 2.7266 4.1258 4.1258 4.1995 4.1995 4.2652 4.2652 4.3820 4.3820 5.1212 5.1212 5.1655 5.1655 5.2593 5.2593 5.4020 5.4020 5.4732 5.4732 5.9836 5.9836 6.0925 6.0925 6.5245 6.5245 7.3186 7.3186 10.1166 10.1166 10.3860 10.3860 11.1984 11.1984 11.8461 11.8461 13.7821 13.7821 k =-0.3269 0.1858 0.3760 ( 3186 PWs) bands (ev): 0.1813 0.1813 2.7142 2.7142 2.7618 2.7618 4.1191 4.1191 4.2459 4.2459 4.2937 4.2937 4.3839 4.3839 5.1430 5.1430 5.1719 5.1719 5.2799 5.2799 5.4511 5.4511 5.4852 5.4852 5.9838 5.9838 6.0947 6.0947 6.6347 6.6347 7.3099 7.3099 10.0087 10.0087 10.2882 10.2882 11.1353 11.1353 11.7729 11.7729 13.5675 13.5675 k =-0.3173 0.1804 0.3650 ( 3196 PWs) bands (ev): 0.0835 0.0835 2.7641 2.7641 2.7987 2.7987 4.1118 4.1118 4.2861 4.2861 4.3139 4.3139 4.3972 4.3972 5.1626 5.1626 5.1781 5.1781 5.3007 5.3007 5.4587 5.4587 5.5407 5.5407 5.9841 5.9841 6.0965 6.0965 6.7565 6.7565 7.3014 7.3014 9.9031 9.9031 10.1919 10.1919 11.0740 11.0740 11.7019 11.7019 13.3543 13.3543 k =-0.3077 0.1749 0.3539 ( 3200 PWs) bands (ev): -0.0116 -0.0116 2.8161 2.8161 2.8373 2.8373 4.1049 4.1049 4.3189 4.3189 4.3229 4.3229 4.4261 4.4261 5.1804 5.1804 5.1842 5.1842 5.3213 5.3213 5.4570 5.4570 5.6075 5.6075 5.9843 5.9843 6.0978 6.0978 6.8887 6.8887 7.2933 7.2933 9.8000 9.8000 10.0971 10.0971 11.0146 11.0146 11.6331 11.6331 13.1429 13.1429 k =-0.2981 0.1694 0.3429 ( 3204 PWs) bands (ev): -0.1041 -0.1041 2.8691 2.8691 2.8784 2.8784 4.0986 4.0986 4.3190 4.3190 4.3519 4.3519 4.4656 4.4656 5.1903 5.1903 5.1969 5.1969 5.3412 5.3412 5.4544 5.4544 5.6774 5.6774 5.9844 5.9844 6.0988 6.0988 7.0299 7.0299 7.2858 7.2858 9.6994 9.6994 10.0041 10.0041 10.9572 10.9572 11.5662 11.5662 12.9335 12.9335 k =-0.2885 0.1640 0.3318 ( 3200 PWs) bands (ev): -0.1938 -0.1938 2.9157 2.9157 2.9293 2.9293 4.0929 4.0929 4.3139 4.3139 4.3791 4.3791 4.5104 4.5104 5.1965 5.1965 5.2125 5.2125 5.3605 5.3605 5.4517 5.4517 5.7494 5.7494 5.9846 5.9846 6.0997 6.0997 7.1788 7.1788 7.2790 7.2790 9.6012 9.6012 9.9129 9.9129 10.9015 10.9015 11.5013 11.5013 12.7264 12.7264 k =-0.2788 0.1585 0.3207 ( 3196 PWs) bands (ev): -0.2807 -0.2807 2.9586 2.9586 2.9871 2.9871 4.0880 4.0880 4.3072 4.3072 4.4037 4.4037 4.5584 4.5584 5.2026 5.2026 5.2273 5.2273 5.3791 5.3791 5.4489 5.4489 5.8233 5.8233 5.9848 5.9848 6.1005 6.1005 7.2730 7.2730 7.3340 7.3340 9.5055 9.5055 9.8236 9.8236 10.8477 10.8477 11.4381 11.4381 12.5216 12.5216 k =-0.2692 0.1530 0.3097 ( 3186 PWs) bands (ev): -0.3649 -0.3649 3.0020 3.0020 3.0472 3.0472 4.0839 4.0839 4.2996 4.2996 4.4264 4.4264 4.6087 4.6087 5.2086 5.2086 5.2416 5.2416 5.3975 5.3975 5.4464 5.4464 5.8991 5.8991 5.9851 5.9851 6.1012 6.1012 7.2680 7.2680 7.4938 7.4938 9.4123 9.4123 9.7365 9.7365 10.7957 10.7957 11.3764 11.3764 12.3194 12.3194 k =-0.2596 0.1476 0.2986 ( 3190 PWs) bands (ev): -0.4462 -0.4462 3.0462 3.0462 3.1089 3.1089 4.0803 4.0803 4.2915 4.2915 4.4476 4.4476 4.6605 4.6605 5.2145 5.2145 5.2552 5.2552 5.4157 5.4157 5.4441 5.4441 5.9765 5.9765 5.9853 5.9853 6.1018 6.1018 7.2642 7.2642 7.6567 7.6567 9.3217 9.3217 9.6516 9.6516 10.7453 10.7453 11.3160 11.3160 12.1199 12.1199 k =-0.2500 0.1421 0.2876 ( 3184 PWs) bands (ev): -0.5248 -0.5248 3.0912 3.0912 3.1721 3.1721 4.0775 4.0775 4.2832 4.2832 4.4679 4.4679 4.7137 4.7137 5.2204 5.2204 5.2684 5.2684 5.4345 5.4345 5.4423 5.4423 5.9855 5.9855 6.0556 6.0556 6.1024 6.1024 7.2618 7.2618 7.8212 7.8212 9.2337 9.2337 9.5690 9.5690 10.6964 10.6964 11.2563 11.2563 11.9233 11.9233 k =-0.2404 0.1366 0.2765 ( 3176 PWs) bands (ev): -0.6005 -0.6005 3.1368 3.1368 3.2364 3.2364 4.0754 4.0754 4.2747 4.2747 4.4878 4.4878 4.7677 4.7677 5.2261 5.2261 5.2811 5.2811 5.4410 5.4410 5.4540 5.4540 5.9858 5.9858 6.1029 6.1029 6.1364 6.1364 7.2610 7.2610 7.9851 7.9851 9.1483 9.1483 9.4888 9.4888 10.6488 10.6488 11.1969 11.1969 11.7296 11.7296 k =-0.2308 0.1312 0.2654 ( 3172 PWs) bands (ev): -0.6733 -0.6733 3.1828 3.1828 3.3015 3.3015 4.0738 4.0738 4.2661 4.2661 4.5077 4.5077 4.8221 4.8221 5.2318 5.2318 5.2934 5.2934 5.4403 5.4403 5.4746 5.4746 5.9860 5.9860 6.1034 6.1034 6.2185 6.2185 7.2620 7.2620 8.1461 8.1461 9.0656 9.0656 9.4111 9.4111 10.6025 10.6025 11.1370 11.1370 11.5390 11.5390 k =-0.2212 0.1257 0.2544 ( 3172 PWs) bands (ev): -0.7433 -0.7433 3.2292 3.2292 3.3671 3.3671 4.0728 4.0728 4.2576 4.2576 4.5279 4.5279 4.8765 4.8765 5.2375 5.2375 5.3054 5.3054 5.4404 5.4404 5.4966 5.4966 5.9862 5.9862 6.1038 6.1038 6.3021 6.3021 7.2649 7.2649 8.3014 8.3014 8.9855 8.9855 9.3360 9.3360 10.5570 10.5570 11.0762 11.0762 11.3517 11.3517 k =-0.2115 0.1202 0.2433 ( 3172 PWs) bands (ev): -0.8104 -0.8104 3.2756 3.2756 3.4327 3.4327 4.0723 4.0723 4.2491 4.2491 4.5489 4.5489 4.9301 4.9301 5.2436 5.2436 5.3172 5.3172 5.4413 5.4413 5.5202 5.5202 5.9864 5.9864 6.1042 6.1042 6.3870 6.3870 7.2701 7.2701 8.4473 8.4473 8.9082 8.9082 9.2635 9.2635 10.5123 10.5123 11.0142 11.0142 11.1679 11.1679 k =-0.2019 0.1148 0.2323 ( 3176 PWs) bands (ev): -0.8745 -0.8745 3.3219 3.3219 3.4978 3.4978 4.0723 4.0723 4.2408 4.2408 4.5712 4.5712 4.9821 4.9821 5.2507 5.2507 5.3290 5.3290 5.4431 5.4431 5.5457 5.5457 5.9866 5.9866 6.1046 6.1046 6.4730 6.4730 7.2777 7.2777 8.5790 8.5790 8.8337 8.8337 9.1939 9.1939 10.4679 10.4679 10.9522 10.9522 10.9877 10.9877 k =-0.1923 0.1093 0.2212 ( 3180 PWs) bands (ev): -0.9358 -0.9358 3.3679 3.3679 3.5620 3.5620 4.0726 4.0726 4.2328 4.2328 4.5949 4.5949 5.0311 5.0311 5.2597 5.2597 5.3412 5.3412 5.4459 5.4459 5.5731 5.5731 5.9868 5.9868 6.1050 6.1050 6.5601 6.5601 7.2880 7.2880 8.6906 8.6906 8.7622 8.7622 9.1271 9.1271 10.4235 10.4235 10.8107 10.8107 10.8944 10.8944 k =-0.1827 0.1038 0.2101 ( 3177 PWs) bands (ev): -0.9942 -0.9942 3.4134 3.4134 3.6247 3.6247 4.0733 4.0733 4.2249 4.2249 4.6205 4.6205 5.0751 5.0751 5.2724 5.2724 5.3541 5.3541 5.4499 5.4499 5.6026 5.6026 5.9871 5.9871 6.1054 6.1054 6.6481 6.6481 7.3013 7.3013 8.6927 8.6927 8.7767 8.7767 9.0632 9.0632 10.3787 10.3787 10.6381 10.6381 10.8444 10.8444 k =-0.1731 0.0984 0.1991 ( 3181 PWs) bands (ev): -1.0496 -1.0496 3.4581 3.4581 3.6851 3.6851 4.0742 4.0742 4.2174 4.2174 4.6483 4.6483 5.1114 5.1114 5.2907 5.2907 5.3682 5.3682 5.4549 5.4549 5.6341 5.6341 5.9873 5.9873 6.1058 6.1058 6.7367 6.7367 7.3177 7.3177 8.6269 8.6269 8.8298 8.8298 9.0025 9.0025 10.3331 10.3331 10.4696 10.4696 10.8069 10.8069 k =-0.1635 0.0929 0.1880 ( 3181 PWs) bands (ev): -1.1021 -1.1021 3.5019 3.5019 3.7428 3.7428 4.0753 4.0753 4.2102 4.2102 4.6784 4.6784 5.1381 5.1381 5.3163 5.3163 5.3842 5.3842 5.4612 5.4612 5.6677 5.6677 5.9876 5.9876 6.1062 6.1062 6.8258 6.8258 7.3376 7.3376 8.5640 8.5640 8.8470 8.8470 8.9449 8.9449 10.2854 10.2854 10.3062 10.3062 10.7827 10.7827 k =-0.1538 0.0874 0.1770 ( 3175 PWs) bands (ev): -1.1516 -1.1516 3.5445 3.5445 3.7970 3.7970 4.0766 4.0766 4.2035 4.2035 4.7107 4.7107 5.1554 5.1554 5.3484 5.3484 5.4025 5.4025 5.4694 5.4694 5.7033 5.7033 5.9879 5.9879 6.1067 6.1067 6.9149 6.9149 7.3612 7.3612 8.5041 8.5041 8.8281 8.8281 8.8906 8.8906 10.1458 10.1458 10.2373 10.2373 10.7683 10.7683 k =-0.1442 0.0820 0.1659 ( 3171 PWs) bands (ev): -1.1981 -1.1981 3.5856 3.5856 3.8473 3.8473 4.0779 4.0779 4.1972 4.1972 4.7452 4.7452 5.1654 5.1654 5.3832 5.3832 5.4242 5.4242 5.4802 5.4802 5.7408 5.7408 5.9882 5.9882 6.1071 6.1071 7.0039 7.0039 7.3886 7.3886 8.4473 8.4473 8.7770 8.7770 8.8394 8.8394 9.9916 9.9916 10.1855 10.1855 10.7585 10.7585 k =-0.1346 0.0765 0.1548 ( 3181 PWs) bands (ev): -1.2417 -1.2417 3.6252 3.6252 3.8933 3.8933 4.0791 4.0791 4.1913 4.1913 4.7810 4.7810 5.1705 5.1705 5.4159 5.4159 5.4501 5.4501 5.4955 5.4955 5.7802 5.7802 5.9885 5.9885 6.1076 6.1076 7.0922 7.0922 7.4200 7.4200 8.3937 8.3937 8.6995 8.6995 8.7914 8.7914 9.8429 9.8429 10.1304 10.1304 10.7490 10.7490 k =-0.1250 0.0711 0.1438 ( 3189 PWs) bands (ev): -1.2824 -1.2824 3.6628 3.6628 3.9346 3.9346 4.0803 4.0803 4.1860 4.1860 4.8175 4.8175 5.1727 5.1727 5.4418 5.4418 5.4811 5.4811 5.5183 5.5183 5.8212 5.8212 5.9888 5.9888 6.1082 6.1082 7.1792 7.1792 7.4555 7.4555 8.3433 8.3433 8.6018 8.6018 8.7469 8.7469 9.7004 9.7004 10.0714 10.0714 10.7382 10.7382 k =-0.1154 0.0656 0.1327 ( 3177 PWs) bands (ev): -1.3200 -1.3200 3.6984 3.6984 3.9714 3.9714 4.0814 4.0814 4.1813 4.1813 4.8535 4.8535 5.1733 5.1733 5.4598 5.4598 5.5183 5.5183 5.5483 5.5483 5.8636 5.8636 5.9893 5.9893 6.1089 6.1089 7.2646 7.2646 7.4951 7.4951 8.2963 8.2963 8.4896 8.4896 8.7058 8.7058 9.5646 9.5646 10.0080 10.0080 10.7260 10.7260 k =-0.1058 0.0601 0.1217 ( 3171 PWs) bands (ev): -1.3546 -1.3546 3.7318 3.7318 4.0036 4.0036 4.0824 4.0824 4.1772 4.1772 4.8879 4.8879 5.1726 5.1726 5.4724 5.4724 5.5626 5.5626 5.5814 5.5814 5.9068 5.9068 5.9899 5.9899 6.1099 6.1099 7.3473 7.3473 7.5388 7.5388 8.2526 8.2526 8.3674 8.3674 8.6680 8.6680 9.4365 9.4365 9.9400 9.9400 10.7130 10.7130 k =-0.0962 0.0547 0.1106 ( 3169 PWs) bands (ev): -1.3863 -1.3863 3.7627 3.7627 4.0316 4.0316 4.0832 4.0832 4.1737 4.1737 4.9196 4.9196 5.1711 5.1711 5.4822 5.4822 5.6142 5.6142 5.6150 5.6150 5.9503 5.9503 5.9906 5.9906 6.1113 6.1113 7.4266 7.4266 7.5862 7.5862 8.2121 8.2121 8.2393 8.2393 8.6334 8.6334 9.3171 9.3171 9.8675 9.8675 10.6998 10.6998 k =-0.0865 0.0492 0.0995 ( 3177 PWs) bands (ev): -1.4149 -1.4149 3.7911 3.7911 4.0555 4.0555 4.0837 4.0837 4.1707 4.1707 4.9479 4.9479 5.1691 5.1691 5.4904 5.4904 5.6463 5.6463 5.6739 5.6739 5.9904 5.9904 5.9942 5.9942 6.1135 6.1135 7.5016 7.5016 7.6371 7.6371 8.1065 8.1065 8.1764 8.1764 8.6014 8.6014 9.2079 9.2079 9.7910 9.7910 10.6869 10.6869 k =-0.0769 0.0437 0.0885 ( 3173 PWs) bands (ev): -1.4406 -1.4406 3.8169 3.8169 4.0757 4.0757 4.0841 4.0841 4.1683 4.1683 4.9724 4.9724 5.1670 5.1670 5.4975 5.4975 5.6755 5.6755 5.7402 5.7402 5.9929 5.9929 6.0335 6.0335 6.1180 6.1180 7.5710 7.5710 7.6907 7.6907 7.9735 7.9735 8.1434 8.1434 8.5714 8.5714 9.1104 9.1104 9.7118 9.7118 10.6746 10.6746 k =-0.0673 0.0383 0.0774 ( 3169 PWs) bands (ev): -1.4632 -1.4632 3.8398 3.8398 4.0838 4.0838 4.0931 4.0931 4.1665 4.1665 4.9929 4.9929 5.1649 5.1649 5.5039 5.5039 5.7016 5.7016 5.8115 5.8115 5.9958 5.9958 6.0666 6.0666 6.1282 6.1282 7.6338 7.6338 7.7460 7.7460 7.8416 7.8416 8.1143 8.1143 8.5424 8.5424 9.0267 9.0267 9.6314 9.6314 10.6633 10.6633 k =-0.0577 0.0328 0.0664 ( 3169 PWs) bands (ev): -1.4828 -1.4828 3.8598 3.8598 4.0839 4.0839 4.1071 4.1071 4.1651 4.1651 5.0097 5.0097 5.1628 5.1628 5.5093 5.5093 5.7245 5.7245 5.8837 5.8837 6.0025 6.0025 6.0863 6.0863 6.1497 6.1497 7.6887 7.6887 7.7127 7.7127 7.8021 7.8021 8.0891 8.0891 8.5136 8.5136 8.9584 8.9584 9.5517 9.5517 10.6530 10.6530 k =-0.0481 0.0273 0.0553 ( 3173 PWs) bands (ev): -1.4994 -1.4994 3.8769 3.8769 4.0836 4.0836 4.1185 4.1185 4.1640 4.1640 5.0231 5.0231 5.1608 5.1608 5.5139 5.5139 5.7439 5.7439 5.9429 5.9429 6.0245 6.0245 6.0947 6.0947 6.1794 6.1794 7.5886 7.5886 7.7365 7.7365 7.8564 7.8564 8.0678 8.0678 8.4843 8.4843 8.9066 8.9066 9.4755 9.4755 10.6439 10.6439 k =-0.0385 0.0219 0.0442 ( 3177 PWs) bands (ev): -1.5130 -1.5130 3.8910 3.8910 4.0833 4.0833 4.1275 4.1275 4.1633 4.1633 5.0335 5.0335 5.1592 5.1592 5.5178 5.5178 5.7598 5.7598 5.9686 5.9686 6.0778 6.0778 6.0997 6.0997 6.2095 6.2095 7.4736 7.4736 7.7748 7.7748 7.9069 7.9069 8.0506 8.0506 8.4554 8.4554 8.8706 8.8706 9.4055 9.4055 10.6358 10.6358 k =-0.0288 0.0164 0.0332 ( 3169 PWs) bands (ev): -1.5236 -1.5236 3.9019 3.9019 4.0830 4.0830 4.1343 4.1343 4.1628 4.1628 5.0412 5.0412 5.1579 5.1579 5.5209 5.5209 5.7723 5.7723 5.9762 5.9762 6.0987 6.0987 6.1480 6.1480 6.2363 6.2363 7.3715 7.3715 7.8042 7.8042 7.9507 7.9507 8.0379 8.0379 8.4289 8.4289 8.8480 8.8480 9.3453 9.3453 10.6282 10.6282 k =-0.0192 0.0109 0.0221 ( 3165 PWs) bands (ev): -1.5312 -1.5312 3.9098 3.9098 4.0828 4.0828 4.1391 4.1391 4.1625 4.1625 5.0466 5.0466 5.1570 5.1570 5.5232 5.5232 5.7811 5.7811 5.9790 5.9790 6.1002 6.1002 6.2064 6.2064 6.2586 6.2586 7.2884 7.2884 7.8248 7.8248 7.9838 7.9838 8.0304 8.0304 8.4075 8.4075 8.8355 8.8355 9.2985 9.2985 10.6200 10.6200 k =-0.0096 0.0055 0.0111 ( 3169 PWs) bands (ev): -1.5357 -1.5357 3.9144 3.9144 4.0826 4.0826 4.1419 4.1419 4.1623 4.1623 5.0497 5.0497 5.1564 5.1564 5.5245 5.5245 5.7864 5.7864 5.9802 5.9802 6.1007 6.1007 6.2430 6.2430 6.2775 6.2775 7.2327 7.2327 7.8369 7.8369 8.0013 8.0013 8.0300 8.0300 8.3935 8.3935 8.8295 8.8295 9.2686 9.2686 10.6104 10.6104 k = 0.0000 0.0000 0.0000 ( 3169 PWs) bands (ev): -1.5372 -1.5372 3.9160 3.9160 4.0826 4.0826 4.1428 4.1428 4.1622 4.1622 5.0507 5.0507 5.1562 5.1562 5.5249 5.5249 5.7882 5.7882 5.9805 5.9805 6.1009 6.1009 6.2536 6.2536 6.2869 6.2869 7.2129 7.2129 7.8408 7.8408 8.0051 8.0051 8.0322 8.0322 8.3887 8.3887 8.8278 8.8278 9.2583 9.2583 10.6054 10.6054 k = 0.0000 0.0000 0.0000 ( 3169 PWs) bands (ev): -1.5372 -1.5372 3.9160 3.9160 4.0826 4.0826 4.1428 4.1428 4.1622 4.1622 5.0507 5.0507 5.1562 5.1562 5.5249 5.5249 5.7882 5.7882 5.9805 5.9805 6.1009 6.1009 6.2536 6.2536 6.2869 6.2869 7.2129 7.2129 7.8408 7.8408 8.0051 8.0051 8.0322 8.0322 8.3887 8.3887 8.8278 8.8278 9.2583 9.2583 10.6054 10.6054 k = 0.0076 0.0134-0.0000 ( 3169 PWs) bands (ev): -1.5357 -1.5357 3.9167 3.9167 4.0823 4.0823 4.1439 4.1439 4.1619 4.1619 5.0509 5.0509 5.1548 5.1548 5.5246 5.5246 5.7875 5.7875 5.9728 5.9728 6.0901 6.0901 6.2622 6.2622 6.2986 6.2986 7.2140 7.2140 7.8290 7.8290 7.9963 7.9963 8.0236 8.0236 8.3795 8.3795 8.7939 8.7939 9.3060 9.3060 10.6175 10.6175 k = 0.0152 0.0268-0.0000 ( 3173 PWs) bands (ev): -1.5313 -1.5313 3.9188 3.9188 4.0814 4.0814 4.1472 4.1472 4.1609 4.1609 5.0516 5.0516 5.1506 5.1506 5.5235 5.5235 5.7853 5.7853 5.9520 5.9520 6.0633 6.0633 6.2856 6.2856 6.3280 6.3280 7.2170 7.2170 7.7940 7.7940 7.9705 7.9705 7.9982 7.9982 8.3489 8.3489 8.7260 8.7260 9.4184 9.4184 10.6530 10.6531 k = 0.0229 0.0402-0.0000 ( 3177 PWs) bands (ev): -1.5239 -1.5239 3.9223 3.9223 4.0797 4.0797 4.1527 4.1527 4.1590 4.1590 5.0527 5.0527 5.1435 5.1435 5.5218 5.5218 5.7815 5.7815 5.9228 5.9228 6.0287 6.0287 6.3194 6.3194 6.3670 6.3670 7.2222 7.2222 7.7379 7.7379 7.9290 7.9290 7.9574 7.9574 8.2908 8.2908 8.6654 8.6654 9.5602 9.5602 10.7108 10.7108 k = 0.0305 0.0536-0.0000 ( 3178 PWs) bands (ev): -1.5136 -1.5136 3.9272 3.9272 4.0775 4.0775 4.1565 4.1565 4.1602 4.1602 5.0543 5.0543 5.1336 5.1336 5.5194 5.5194 5.7765 5.7765 5.8888 5.8888 5.9907 5.9907 6.3597 6.3597 6.4112 6.4112 7.2293 7.2293 7.6633 7.6633 7.8739 7.8739 7.9031 7.9031 8.2052 8.2052 8.6269 8.6269 9.7168 9.7168 10.7886 10.7886 k = 0.0381 0.0670-0.0000 ( 3178 PWs) bands (ev): -1.5003 -1.5003 3.9334 3.9334 4.0747 4.0747 4.1533 4.1533 4.1700 4.1700 5.0563 5.0563 5.1206 5.1206 5.5163 5.5163 5.7699 5.7699 5.8522 5.8522 5.9514 5.9514 6.4045 6.4045 6.4586 6.4586 7.2386 7.2386 7.5731 7.5731 7.8076 7.8076 7.8377 7.8377 8.1010 8.1010 8.6072 8.6072 9.8826 9.8826 10.8842 10.8842 k = 0.0457 0.0804-0.0000 ( 3170 PWs) bands (ev): -1.4841 -1.4841 3.9410 3.9410 4.0710 4.0710 4.1492 4.1492 4.1819 4.1819 5.0587 5.0587 5.1046 5.1046 5.5126 5.5126 5.7619 5.7619 5.8143 5.8143 5.9116 5.9116 6.4524 6.4524 6.5083 6.5083 7.2499 7.2499 7.4703 7.4703 7.7322 7.7322 7.7633 7.7633 7.9877 7.9877 8.5995 8.5995 10.0551 10.0551 10.9954 10.9954 k = 0.0533 0.0939-0.0000 ( 3150 PWs) bands (ev): -1.4649 -1.4649 3.9500 3.9500 4.0668 4.0668 4.1444 4.1444 4.1959 4.1959 5.0615 5.0615 5.0853 5.0853 5.5085 5.5085 5.7526 5.7526 5.7757 5.7757 5.8718 5.8718 6.5028 6.5028 6.5598 6.5598 7.2632 7.2632 7.3578 7.3578 7.6501 7.6501 7.6821 7.6821 7.8715 7.8715 8.5990 8.5990 10.2329 10.2329 11.1199 11.1199 k = 0.0610 0.1073-0.0000 ( 3154 PWs) bands (ev): -1.4428 -1.4428 3.9602 3.9602 4.0616 4.0616 4.1384 4.1384 4.2117 4.2117 5.0620 5.0620 5.0654 5.0654 5.5038 5.5038 5.7368 5.7368 5.7415 5.7415 5.8321 5.8321 6.5552 6.5552 6.6129 6.6129 7.2372 7.2372 7.2791 7.2791 7.5630 7.5630 7.5959 7.5959 7.7557 7.7557 8.6033 8.6033 10.4153 10.4153 11.2560 11.2560 k = 0.0686 0.1207-0.0000 ( 3170 PWs) bands (ev): -1.4177 -1.4177 3.9716 3.9716 4.0554 4.0554 4.1315 4.1315 4.2297 4.2297 5.0363 5.0363 5.0685 5.0685 5.4985 5.4985 5.6980 5.6980 5.7288 5.7288 5.7926 5.7926 6.6093 6.6093 6.6673 6.6673 7.1118 7.1118 7.2964 7.2964 7.4728 7.4728 7.5065 7.5065 7.6424 7.6424 8.6109 8.6109 10.6017 10.6017 11.4020 11.4020 k = 0.0762 0.1341-0.0000 ( 3174 PWs) bands (ev): -1.3897 -1.3897 3.9845 3.9845 4.0481 4.0481 4.1233 4.1233 4.2498 4.2498 5.0066 5.0066 5.0726 5.0726 5.4928 5.4928 5.6593 5.6593 5.7143 5.7143 5.7536 5.7536 6.6650 6.6650 6.7231 6.7231 6.9823 6.9823 7.3159 7.3159 7.3808 7.3808 7.4152 7.4152 7.5327 7.5327 8.6213 8.6213 10.7920 10.7920 11.5567 11.5567 k = 0.0838 0.1475-0.0000 ( 3178 PWs) bands (ev): -1.3588 -1.3588 3.9986 3.9986 4.0397 4.0397 4.1139 4.1139 4.2718 4.2718 4.9730 4.9730 5.0770 5.0770 5.4866 5.4866 5.6211 5.6211 5.6981 5.6981 5.7151 5.7151 6.7220 6.7220 6.7800 6.7800 6.8505 6.8505 7.2879 7.2879 7.3233 7.3233 7.3381 7.3381 7.4274 7.4274 8.6340 8.6340 10.9857 10.9857 11.7190 11.7190 k = 0.0915 0.1609-0.0000 ( 3194 PWs) bands (ev): -1.3249 -1.3249 4.0139 4.0139 4.0300 4.0300 4.1032 4.1032 4.2954 4.2954 4.9357 4.9357 5.0816 5.0816 5.4801 5.4801 5.5831 5.5831 5.6771 5.6771 5.6799 5.6799 6.7170 6.7170 6.7803 6.7803 6.8375 6.8375 7.1963 7.1963 7.2323 7.2323 7.3270 7.3270 7.3619 7.3619 8.6487 8.6487 11.1827 11.1827 11.8880 11.8880 k = 0.0991 0.1743-0.0000 ( 3186 PWs) bands (ev): -1.2881 -1.2881 4.0192 4.0192 4.0303 4.0303 4.0912 4.0912 4.3210 4.3210 4.8945 4.8945 5.0867 5.0867 5.4734 5.4734 5.5457 5.5457 5.6397 5.6397 5.6593 5.6593 6.5840 6.5840 6.8378 6.8378 6.8942 6.8942 7.1075 7.1075 7.1444 7.1444 7.2317 7.2317 7.3880 7.3880 8.6654 8.6654 11.3829 11.3829 12.0630 12.0630 k = 0.1067 0.1877-0.0000 ( 3186 PWs) bands (ev): -1.2485 -1.2485 4.0068 4.0068 4.0480 4.0480 4.0775 4.0775 4.3483 4.3483 4.8494 4.8494 5.0921 5.0921 5.4662 5.4662 5.5086 5.5086 5.6028 5.6028 5.6360 5.6360 6.4519 6.4519 6.8888 6.8888 6.9413 6.9413 7.0288 7.0288 7.0686 7.0686 7.1420 7.1420 7.4163 7.4163 8.6838 8.6838 11.5861 11.5861 12.2435 12.2435 k = 0.1143 0.2011-0.0000 ( 3186 PWs) bands (ev): -1.2059 -1.2059 3.9929 3.9929 4.0619 4.0619 4.0668 4.0668 4.3772 4.3772 4.8005 4.8005 5.0978 5.0978 5.4589 5.4589 5.4721 5.4721 5.5665 5.5665 5.6093 5.6093 6.3222 6.3222 6.8885 6.8885 6.9291 6.9291 7.0049 7.0049 7.0452 7.0452 7.0687 7.0687 7.4468 7.4468 8.7041 8.7041 11.7923 11.7923 12.4288 12.4288 k = 0.1219 0.2145-0.0000 ( 3178 PWs) bands (ev): -1.1604 -1.1604 3.9773 3.9773 4.0448 4.0448 4.0865 4.0865 4.4078 4.4078 4.7480 4.7480 5.1037 5.1037 5.4361 5.4361 5.4513 5.4513 5.5308 5.5308 5.5781 5.5781 6.1964 6.1964 6.8204 6.8204 6.8591 6.8591 6.9748 6.9748 7.0528 7.0528 7.1103 7.1103 7.4795 7.4795 8.7262 8.7262 12.0012 12.0012 12.6187 12.6187 k = 0.1296 0.2279-0.0000 ( 3178 PWs) bands (ev): -1.1120 -1.1120 3.9599 3.9599 4.0257 4.0257 4.1073 4.1073 4.4398 4.4398 4.6918 4.6918 5.1098 5.1098 5.4007 5.4007 5.4433 5.4433 5.4958 5.4958 5.5407 5.5407 6.0765 6.0765 6.7421 6.7421 6.7816 6.7816 6.9007 6.9007 7.1159 7.1159 7.1729 7.1729 7.5145 7.5145 8.7500 8.7500 12.2129 12.2129 12.8127 12.8127 k = 0.1372 0.2413-0.0000 ( 3178 PWs) bands (ev): -1.0607 -1.0607 3.9405 3.9405 4.0046 4.0046 4.1290 4.1290 4.4731 4.4731 4.6322 4.6322 5.1159 5.1159 5.3658 5.3658 5.4350 5.4350 5.4617 5.4617 5.4947 5.4947 5.9655 5.9655 6.6647 6.6647 6.7053 6.7053 6.8312 6.8312 7.1834 7.1834 7.2399 7.2399 7.5518 7.5518 8.7756 8.7756 12.4272 12.4272 13.0105 13.0105 k = 0.1448 0.2548-0.0000 ( 3178 PWs) bands (ev): -1.0066 -1.0066 3.9191 3.9191 3.9813 3.9813 4.1517 4.1517 4.5077 4.5077 4.5696 4.5696 5.1220 5.1220 5.3316 5.3316 5.4238 5.4238 5.4309 5.4309 5.4372 5.4372 5.8667 5.8667 6.5902 6.5902 6.6321 6.6321 6.7666 6.7666 7.2534 7.2534 7.3094 7.3094 7.5915 7.5915 8.8031 8.8031 12.6440 12.6440 13.2119 13.2119 k = 0.1524 0.2682-0.0000 ( 3178 PWs) bands (ev): -0.9496 -0.9496 3.8956 3.8956 3.9559 3.9559 4.1751 4.1751 4.5042 4.5042 4.5433 4.5433 5.1280 5.1280 5.2981 5.2981 5.3649 5.3649 5.3947 5.3947 5.4194 5.4194 5.7828 5.7828 6.5192 6.5192 6.5626 6.5626 6.7066 6.7066 7.3256 7.3256 7.3810 7.3810 7.6335 7.6335 8.8323 8.8323 12.8632 12.8632 13.4166 13.4166 k = 0.1600 0.2816-0.0000 ( 3182 PWs) bands (ev): -0.8897 -0.8897 3.8700 3.8700 3.9282 3.9282 4.1993 4.1993 4.4364 4.4364 4.5797 4.5797 5.1334 5.1334 5.2654 5.2654 5.2785 5.2785 5.3636 5.3636 5.4105 5.4105 5.7143 5.7143 6.4523 6.4523 6.4972 6.4972 6.6511 6.6511 7.3998 7.3998 7.4546 7.4546 7.6778 7.6778 8.8635 8.8635 13.0848 13.0848 13.6243 13.6243 k = 0.1677 0.2950-0.0000 ( 3182 PWs) bands (ev): -0.8270 -0.8270 3.8421 3.8421 3.8982 3.8982 4.2239 4.2239 4.3668 4.3668 4.6169 4.6169 5.1381 5.1381 5.1803 5.1803 5.2335 5.2335 5.3340 5.3340 5.4017 5.4017 5.6589 5.6589 6.3895 6.3895 6.4360 6.4360 6.5998 6.5998 7.4759 7.4759 7.5302 7.5302 7.7246 7.7246 8.8965 8.8965 13.3086 13.3086 13.8350 13.8350 k = 0.1753 0.3084-0.0000 ( 3182 PWs) bands (ev): -0.7615 -0.7615 3.8120 3.8120 3.8660 3.8660 4.2472 4.2472 4.2973 4.2973 4.6545 4.6545 5.0742 5.0742 5.1411 5.1411 5.2027 5.2027 5.3067 5.3067 5.3928 5.3928 5.6127 5.6127 6.3311 6.3311 6.3792 6.3792 6.5525 6.5525 7.5539 7.5539 7.6076 7.6076 7.7739 7.7739 8.9315 8.9315 13.5345 13.5345 14.0482 14.0482 k = 0.1829 0.3218-0.0000 ( 3206 PWs) bands (ev): -0.6931 -0.6931 3.7796 3.7796 3.8314 3.8314 4.2175 4.2175 4.2800 4.2800 4.6922 4.6922 4.9635 4.9635 5.1414 5.1414 5.1732 5.1732 5.2826 5.2826 5.3837 5.3837 5.5728 5.5728 6.2769 6.2769 6.3266 6.3266 6.5087 6.5087 7.6337 7.6337 7.6869 7.6869 7.8257 7.8257 8.9684 8.9684 13.7624 13.7624 14.2639 14.2640 k = 0.1905 0.3352-0.0000 ( 3198 PWs) bands (ev): -0.6219 -0.6219 3.7451 3.7451 3.7949 3.7949 4.1448 4.1448 4.3052 4.3052 4.7295 4.7295 4.8504 4.8504 5.1375 5.1375 5.1454 5.1454 5.2637 5.2637 5.3747 5.3747 5.5374 5.5374 6.2273 6.2273 6.2786 6.2786 6.4684 6.4684 7.7155 7.7155 7.7682 7.7682 7.8800 7.8800 9.0074 9.0074 13.9921 13.9921 14.4493 14.4493 k = 0.1982 0.3486-0.0000 ( 3198 PWs) bands (ev): -0.5480 -0.5480 3.7086 3.7086 3.7563 3.7563 4.0701 4.0701 4.3321 4.3321 4.7367 4.7367 4.7652 4.7652 5.1200 5.1200 5.1278 5.1278 5.2515 5.2515 5.3656 5.3656 5.5044 5.5044 6.1820 6.1820 6.2348 6.2348 6.4311 6.4311 7.7992 7.7992 7.8514 7.8514 7.9369 7.9369 9.0484 9.0484 14.2232 14.2232 14.2288 14.2288 k = 0.2058 0.3620-0.0000 ( 3202 PWs) bands (ev): -0.4712 -0.4712 3.6701 3.6701 3.7157 3.7157 3.9946 3.9946 4.3597 4.3597 4.6233 4.6233 4.7987 4.7987 5.0980 5.0980 5.1119 5.1119 5.2458 5.2458 5.3565 5.3565 5.4732 5.4732 6.1409 6.1409 6.1953 6.1953 6.3966 6.3966 7.8848 7.8848 7.9364 7.9364 7.9964 7.9964 9.0916 9.0916 13.9977 13.9977 14.4562 14.4562 k = 0.2134 0.3754-0.0000 ( 3202 PWs) bands (ev): -0.3917 -0.3917 3.6298 3.6298 3.6734 3.6734 3.9189 3.9189 4.3876 4.3876 4.5109 4.5109 4.8277 4.8277 5.0814 5.0814 5.0915 5.0915 5.2454 5.2454 5.3476 5.3476 5.4434 5.4434 6.1040 6.1040 6.1599 6.1599 6.3646 6.3646 7.9723 7.9723 8.0235 8.0235 8.0586 8.0586 9.1370 9.1370 13.7607 13.7607 14.6900 14.6900 k = 0.2210 0.3888-0.0000 ( 3202 PWs) bands (ev): -0.3095 -0.3095 3.5877 3.5877 3.6295 3.6295 3.8434 3.8434 4.4000 4.4000 4.4158 4.4158 4.8492 4.8492 5.0683 5.0683 5.0733 5.0733 5.2485 5.2485 5.3388 5.3388 5.4146 5.4146 6.0709 6.0709 6.1283 6.1283 6.3350 6.3350 8.0617 8.0617 8.1125 8.1125 8.1236 8.1236 9.1845 9.1845 13.5198 13.5198 14.9247 14.9247 k = 0.2286 0.4022-0.0000 ( 3202 PWs) bands (ev): -0.2245 -0.2245 3.5443 3.5443 3.5842 3.5842 3.7682 3.7682 4.2909 4.2909 4.4440 4.4440 4.8599 4.8599 5.0439 5.0439 5.0763 5.0763 5.2534 5.2534 5.3302 5.3302 5.3866 5.3866 6.0416 6.0416 6.1005 6.1005 6.3076 6.3076 8.1529 8.1529 8.1915 8.1915 8.2035 8.2035 9.2344 9.2344 13.2765 13.2765 15.1596 15.1596 k = 0.2363 0.4156-0.0000 ( 3202 PWs) bands (ev): -0.1368 -0.1368 3.4995 3.4995 3.5377 3.5377 3.6936 3.6936 4.1838 4.1838 4.4723 4.4723 4.8590 4.8590 5.0188 5.0188 5.0914 5.0914 5.2592 5.2592 5.3221 5.3221 5.3593 5.3593 6.0159 6.0159 6.0762 6.0762 6.2821 6.2821 8.2450 8.2450 8.2632 8.2632 8.2965 8.2965 9.2865 9.2865 13.0322 13.0322 15.3941 15.3941 k = 0.2439 0.4291-0.0000 ( 3210 PWs) bands (ev): -0.0464 -0.0464 3.4537 3.4537 3.4902 3.4902 3.6199 3.6199 4.0790 4.0790 4.5004 4.5004 4.8489 4.8489 4.9937 4.9937 5.1161 5.1161 5.2651 5.2651 5.3150 5.3150 5.3325 5.3325 5.9935 5.9935 6.0550 6.0550 6.2584 6.2584 8.3308 8.3308 8.3460 8.3460 8.3916 8.3916 9.3411 9.3411 12.7877 12.7877 15.6275 15.6275 k = 0.2515 0.4425-0.0000 ( 3210 PWs) bands (ev): 0.0467 0.0467 3.4070 3.4070 3.4419 3.4419 3.5472 3.5472 3.9765 3.9765 4.5283 4.5283 4.8329 4.8329 4.9689 4.9689 5.1468 5.1468 5.2697 5.2697 5.3062 5.3062 5.3100 5.3100 5.9742 5.9742 6.0368 6.0368 6.2364 6.2364 8.4085 8.4085 8.4416 8.4416 8.4886 8.4886 9.3980 9.3980 12.5438 12.5438 15.8583 15.8583 k = 0.2591 0.4559-0.0000 ( 3202 PWs) bands (ev): 0.1424 0.1424 3.3598 3.3598 3.3931 3.3931 3.4758 3.4758 3.8766 3.8766 4.5558 4.5558 4.8137 4.8137 4.9448 4.9448 5.1807 5.1807 5.2712 5.2712 5.2810 5.2810 5.3082 5.3082 5.9578 5.9578 6.0214 6.0214 6.2160 6.2160 8.4875 8.4875 8.5408 8.5408 8.5877 8.5877 9.4575 9.4575 12.3010 12.3010 16.0834 16.0834 k = 0.2667 0.4693-0.0000 ( 3202 PWs) bands (ev): 0.2407 0.2407 3.3121 3.3121 3.3437 3.3437 3.4059 3.4059 3.7792 3.7792 4.5825 4.5825 4.7926 4.7926 4.9215 4.9215 5.2162 5.2162 5.2559 5.2559 5.2688 5.2688 5.3109 5.3109 5.9441 5.9441 6.0084 6.0084 6.1970 6.1970 8.5690 8.5690 8.6422 8.6422 8.6888 8.6888 9.5195 9.5195 12.0599 12.0599 16.1820 16.1820 k = 0.2744 0.4827-0.0000 ( 3186 PWs) bands (ev): 0.3417 0.3417 3.2643 3.2643 3.2939 3.2939 3.3379 3.3379 3.6845 3.6845 4.6083 4.6083 4.7708 4.7708 4.8995 4.8995 5.2315 5.2315 5.2522 5.2522 5.2634 5.2634 5.3169 5.3169 5.9330 5.9330 5.9978 5.9978 6.1795 6.1795 8.6532 8.6532 8.7457 8.7457 8.7920 8.7920 9.5841 9.5841 11.8208 11.8208 16.2504 16.2504 k = 0.2820 0.4961-0.0000 ( 3186 PWs) bands (ev): 0.4452 0.4452 3.2165 3.2165 3.2431 3.2431 3.2726 3.2726 3.5925 3.5925 4.6326 4.6326 4.7487 4.7487 4.8793 4.8793 5.2074 5.2074 5.2566 5.2566 5.2880 5.2880 5.3245 5.3245 5.9239 5.9239 5.9889 5.9889 6.1632 6.1632 8.7399 8.7399 8.8514 8.8514 8.8973 8.8973 9.6513 9.6513 11.5843 11.5843 16.3200 16.3200 k = 0.2896 0.5095-0.0000 ( 3186 PWs) bands (ev): 0.5513 0.5513 3.1688 3.1688 3.1896 3.1896 3.2120 3.2120 3.5034 3.5034 4.6547 4.6547 4.7265 4.7265 4.8614 4.8614 5.1839 5.1839 5.2492 5.2492 5.3230 5.3230 5.3329 5.3329 5.9170 5.9170 5.9817 5.9817 6.1483 6.1483 8.8292 8.8292 8.9590 8.9590 9.0045 9.0045 9.7212 9.7212 11.3507 11.3507 16.3909 16.3910 k = 0.2972 0.5229-0.0000 ( 3198 PWs) bands (ev): 0.6598 0.6598 3.1214 3.1214 3.1318 3.1318 3.1580 3.1580 3.4170 3.4170 4.6732 4.6732 4.7045 4.7045 4.8471 4.8471 5.1610 5.1610 5.2416 5.2416 5.3417 5.3417 5.3567 5.3567 5.9118 5.9118 5.9760 5.9760 6.1347 6.1347 8.9207 8.9207 9.0688 9.0688 9.1139 9.1139 9.7938 9.7938 11.1205 11.1205 16.4632 16.4632 k = 0.3048 0.5363-0.0000 ( 3198 PWs) bands (ev): 0.7709 0.7709 3.0708 3.0708 3.0761 3.0761 3.1084 3.1084 3.3336 3.3336 4.6828 4.6828 4.6863 4.6863 4.8385 4.8385 5.1386 5.1386 5.2339 5.2339 5.3507 5.3507 5.3890 5.3890 5.9084 5.9084 5.9713 5.9713 6.1224 6.1224 9.0142 9.0142 9.1805 9.1805 9.2252 9.2252 9.8692 9.8692 10.8943 10.8943 16.5367 16.5367 k = 0.3125 0.5497-0.0000 ( 3198 PWs) bands (ev): 0.8843 0.8843 3.0124 3.0124 3.0297 3.0297 3.0609 3.0609 3.2531 3.2531 4.6618 4.6618 4.6922 4.6922 4.8372 4.8372 5.1167 5.1167 5.2262 5.2262 5.3598 5.3598 5.4194 5.4194 5.9064 5.9064 5.9675 5.9675 6.1115 6.1115 9.1090 9.1090 9.2943 9.2943 9.3386 9.3386 9.9474 9.9474 10.6731 10.6731 16.6111 16.6111 k = 0.3201 0.5631-0.0000 ( 3198 PWs) bands (ev): 1.0002 1.0002 2.9549 2.9549 2.9846 2.9846 3.0148 3.0148 3.1755 3.1755 4.6412 4.6412 4.6903 4.6903 4.8438 4.8438 5.0954 5.0954 5.2189 5.2189 5.3689 5.3689 5.4476 5.4476 5.9057 5.9057 5.9643 5.9643 6.1020 6.1020 9.2039 9.2039 9.4100 9.4100 9.4541 9.4541 10.0284 10.0284 10.4584 10.4584 16.6862 16.6862 k = 0.3277 0.5765-0.0000 ( 3198 PWs) bands (ev): 1.1184 1.1184 2.8991 2.8991 2.9407 2.9407 2.9701 2.9701 3.1010 3.1010 4.6213 4.6213 4.6824 4.6824 4.8563 4.8563 5.0749 5.0749 5.2116 5.2116 5.3779 5.3779 5.4732 5.4732 5.9062 5.9062 5.9615 5.9615 6.0939 6.0939 9.2961 9.2961 9.5276 9.5276 9.5715 9.5715 10.1123 10.1123 10.2531 10.2531 16.7608 16.7608 k = 0.3353 0.5899-0.0000 ( 3206 PWs) bands (ev): 1.2389 1.2389 2.8454 2.8454 2.8980 2.8980 2.9267 2.9267 3.0295 3.0295 4.6019 4.6019 4.6708 4.6708 4.8725 4.8725 5.0549 5.0549 5.2044 5.2044 5.3868 5.3868 5.4959 5.4959 5.9077 5.9077 5.9588 5.9588 6.0874 6.0874 9.3784 9.3784 9.6471 9.6471 9.6908 9.6908 10.0650 10.0650 10.1991 10.1991 16.7025 16.7025 k = 0.3430 0.6034-0.0000 ( 3214 PWs) bands (ev): 1.3617 1.3617 2.7938 2.7938 2.8566 2.8566 2.8848 2.8848 2.9611 2.9611 4.5833 4.5833 4.6572 4.6572 4.8908 4.8908 5.0355 5.0355 5.1973 5.1973 5.3955 5.3955 5.5154 5.5154 5.9100 5.9100 5.9559 5.9559 6.0823 6.0823 9.4289 9.4289 9.7677 9.7677 9.8121 9.8121 9.9168 9.9168 10.2888 10.2888 16.5351 16.5351 k = 0.3506 0.6168-0.0000 ( 3210 PWs) bands (ev): 1.4866 1.4866 2.7443 2.7443 2.8166 2.8166 2.8443 2.8443 2.8958 2.8958 4.5655 4.5655 4.6428 4.6428 4.9099 4.9099 5.0169 5.0169 5.1906 5.1906 5.4041 5.4041 5.5312 5.5312 5.9131 5.9131 5.9528 5.9528 6.0788 6.0788 9.3979 9.3979 9.8507 9.8507 9.8973 9.8973 9.9353 9.9353 10.3814 10.3814 16.3568 16.3568 k = 0.3582 0.6302-0.0000 ( 3226 PWs) bands (ev): 1.6136 1.6136 2.6970 2.6970 2.7781 2.7781 2.8054 2.8054 2.8336 2.8336 4.5484 4.5484 4.6280 4.6280 4.9291 4.9291 4.9988 4.9988 5.1838 5.1838 5.4125 5.4125 5.5428 5.5428 5.9168 5.9168 5.9493 5.9493 6.0767 6.0767 9.2756 9.2756 9.8933 9.8933 10.0193 10.0193 10.0603 10.0603 10.4770 10.4770 16.1728 16.1728 k = 0.3658 0.6436-0.0000 ( 3226 PWs) bands (ev): 1.7426 1.7426 2.6521 2.6521 2.7412 2.7412 2.7681 2.7681 2.7745 2.7745 4.5321 4.5321 4.6134 4.6134 4.9480 4.9480 4.9817 4.9817 5.1776 5.1776 5.4205 5.4205 5.5495 5.5495 5.9210 5.9210 5.9457 5.9457 6.0760 6.0760 9.1145 9.1145 9.9803 9.9803 10.1458 10.1458 10.1870 10.1870 10.5756 10.5756 15.9857 15.9857 k = 0.3734 0.6570-0.0000 ( 3242 PWs) bands (ev): 1.8735 1.8735 2.6094 2.6094 2.7059 2.7059 2.7186 2.7186 2.7326 2.7326 4.5165 4.5165 4.5991 4.5991 4.9653 4.9653 4.9665 4.9665 5.1714 5.1714 5.4284 5.4284 5.5511 5.5511 5.9254 5.9254 5.9415 5.9415 6.0763 6.0763 8.9439 8.9439 10.0853 10.0853 10.2743 10.2743 10.3153 10.3153 10.6771 10.6771 15.7973 15.7973 k = 0.3811 0.6704-0.0000 ( 3246 PWs) bands (ev): 2.0062 2.0062 2.5692 2.5692 2.6656 2.6656 2.6726 2.6726 2.6988 2.6988 4.5018 4.5018 4.5854 4.5854 4.9497 4.9497 4.9843 4.9843 5.1657 5.1657 5.4359 5.4359 5.5469 5.5469 5.9302 5.9302 5.9373 5.9373 6.0778 6.0778 8.7740 8.7740 10.1989 10.1989 10.4043 10.4043 10.4452 10.4452 10.7815 10.7815 15.6088 15.6088 k = 0.3887 0.6838-0.0000 ( 3238 PWs) bands (ev): 2.1406 2.1406 2.5313 2.5313 2.6162 2.6162 2.6408 2.6408 2.6669 2.6669 4.4880 4.4880 4.5723 4.5723 4.9349 4.9349 5.0012 5.0012 5.1603 5.1603 5.4431 5.4431 5.5362 5.5362 5.9329 5.9329 5.9352 5.9352 6.0800 6.0800 8.6091 8.6091 10.3173 10.3173 10.5358 10.5358 10.5765 10.5765 10.8889 10.8889 15.4209 15.4209 k = 0.3963 0.6972-0.0000 ( 3222 PWs) bands (ev): 2.2765 2.2765 2.4958 2.4958 2.5699 2.5699 2.6109 2.6109 2.6368 2.6368 4.4752 4.4752 4.5600 4.5600 4.9214 4.9214 5.0173 5.0173 5.1552 5.1552 5.4500 5.4500 5.5181 5.5181 5.9285 5.9285 5.9402 5.9402 6.0828 6.0828 8.4513 8.4513 10.4389 10.4389 10.6684 10.6684 10.7090 10.7090 10.9992 10.9992 15.2343 15.2343 k = 0.4039 0.7106-0.0000 ( 3218 PWs) bands (ev): 2.4138 2.4138 2.4628 2.4628 2.5267 2.5267 2.5830 2.5830 2.6087 2.6087 4.4631 4.4631 4.5484 4.5484 4.9083 4.9083 5.0324 5.0324 5.1504 5.1504 5.4565 5.4565 5.4921 5.4921 5.9243 5.9243 5.9453 5.9453 6.0861 6.0861 8.3022 8.3022 10.5624 10.5624 10.8019 10.8019 10.8425 10.8425 11.1123 11.1123 15.0494 15.0494 k = 0.4115 0.7240-0.0000 ( 3218 PWs) bands (ev): 2.4322 2.4322 2.4869 2.4869 2.5522 2.5522 2.5570 2.5570 2.5826 2.5826 4.4519 4.4519 4.5375 4.5375 4.8962 4.8962 5.0465 5.0465 5.1460 5.1460 5.4574 5.4574 5.4625 5.4625 5.9201 5.9201 5.9502 5.9502 6.0896 6.0896 8.1631 8.1631 10.6870 10.6870 10.9361 10.9361 10.9766 10.9766 11.2281 11.2281 14.8664 14.8664 k = 0.4115 0.7240-0.0000 ( 3218 PWs) bands (ev): 2.4322 2.4322 2.4869 2.4869 2.5522 2.5522 2.5570 2.5570 2.5826 2.5826 4.4519 4.4519 4.5375 4.5375 4.8962 4.8962 5.0465 5.0465 5.1460 5.1460 5.4574 5.4574 5.4625 5.4625 5.9201 5.9201 5.9502 5.9502 6.0896 6.0896 8.1631 8.1631 10.6870 10.6870 10.9361 10.9361 10.9766 10.9766 11.2281 11.2281 14.8664 14.8664 k = 0.4078 0.7174 0.0134 ( 3218 PWs) bands (ev): 2.4143 2.4143 2.4500 2.4500 2.4848 2.4848 2.6181 2.6181 2.6377 2.6377 4.4571 4.4571 4.5426 4.5426 4.9026 4.9026 5.0399 5.0399 5.1484 5.1484 5.4595 5.4595 5.4763 5.4763 5.9219 5.9219 5.9486 5.9486 6.0883 6.0883 8.2303 8.2303 10.5818 10.5818 10.8724 10.8724 10.9078 10.9078 11.2177 11.2177 14.9344 14.9344 k = 0.4040 0.7108 0.0268 ( 3214 PWs) bands (ev): 2.3666 2.3666 2.3884 2.3884 2.4195 2.4195 2.7000 2.7000 2.7328 2.7328 4.4622 4.4622 4.5476 4.5476 4.9104 4.9104 5.0334 5.0334 5.1513 5.1513 5.4561 5.4561 5.4943 5.4943 5.9224 5.9224 5.9496 5.9496 6.0884 6.0884 8.3000 8.3000 10.4143 10.4143 10.8141 10.8141 10.8420 10.8420 11.2693 11.2693 14.9641 14.9641 k = 0.4003 0.7042 0.0401 ( 3212 PWs) bands (ev): 2.3132 2.3132 2.3265 2.3265 2.3564 2.3564 2.7882 2.7882 2.8339 2.8339 4.4669 4.4669 4.5524 4.5524 4.9195 4.9195 5.0271 5.0271 5.1547 5.1547 5.4524 5.4524 5.5110 5.5110 5.9211 5.9211 5.9533 5.9533 6.0901 6.0901 8.3716 8.3716 10.2210 10.2210 10.7584 10.7584 10.7812 10.7812 11.3486 11.3486 14.9663 14.9663 k = 0.3965 0.6976 0.0535 ( 3211 PWs) bands (ev): 2.2584 2.2584 2.2669 2.2669 2.2956 2.2956 2.8794 2.8794 2.9370 2.9370 4.4715 4.4715 4.5572 4.5572 4.9297 4.9297 5.0212 5.0212 5.1586 5.1586 5.4485 5.4485 5.5265 5.5265 5.9183 5.9183 5.9593 5.9593 6.0939 6.0939 8.4445 8.4445 10.0196 10.0196 10.7037 10.7037 10.7245 10.7245 11.4412 11.4412 14.9513 14.9513 k = 0.3928 0.6910 0.0669 ( 3215 PWs) bands (ev): 2.2024 2.2024 2.2116 2.2116 2.2371 2.2371 2.9723 2.9723 3.0409 3.0409 4.4756 4.4756 4.5618 4.5618 4.9410 4.9410 5.0156 5.0156 5.1630 5.1630 5.4442 5.4442 5.5405 5.5405 5.9146 5.9146 5.9669 5.9669 6.1003 6.1003 8.5169 8.5169 9.8187 9.8187 10.6503 10.6503 10.6709 10.6709 11.5418 11.5418 14.9264 14.9264 k = 0.3890 0.6844 0.0803 ( 3217 PWs) bands (ev): 2.1464 2.1464 2.1600 2.1600 2.1809 2.1809 3.0663 3.0663 3.1452 3.1452 4.4792 4.4792 4.5665 4.5665 4.9533 4.9533 5.0104 5.0104 5.1681 5.1681 5.4395 5.4395 5.5529 5.5529 5.9104 5.9104 5.9755 5.9755 6.1100 6.1100 8.5854 8.5854 9.6247 9.6247 10.5986 10.5986 10.6199 10.6199 11.6476 11.6476 14.8958 14.8958 k = 0.3852 0.6778 0.0936 ( 3217 PWs) bands (ev): 2.0922 2.0922 2.1109 2.1109 2.1272 2.1272 3.1610 3.1610 3.2494 3.2494 4.4821 4.4821 4.5712 4.5712 4.9667 4.9667 5.0057 5.0057 5.1737 5.1737 5.4346 5.4346 5.5638 5.5638 5.9059 5.9059 5.9853 5.9853 6.1232 6.1232 8.6424 8.6424 9.4468 9.4468 10.5489 10.5489 10.5711 10.5711 11.7575 11.7575 14.8622 14.8622 k = 0.3815 0.6712 0.1070 ( 3217 PWs) bands (ev): 2.0401 2.0401 2.0640 2.0640 2.0758 2.0758 3.2559 3.2559 3.3530 3.3530 4.4839 4.4839 4.5760 4.5760 4.9808 4.9808 5.0017 5.0017 5.1800 5.1800 5.4293 5.4293 5.5730 5.5730 5.9009 5.9009 5.9964 5.9964 6.1406 6.1406 8.6700 8.6700 9.3037 9.3037 10.5014 10.5014 10.5242 10.5242 11.8706 11.8706 14.8270 14.8270 k = 0.3777 0.6645 0.1204 ( 3213 PWs) bands (ev): 1.9904 1.9904 2.0194 2.0194 2.0270 2.0270 3.3507 3.3507 3.4556 3.4556 4.4844 4.4844 4.5811 4.5811 4.9956 4.9956 4.9983 4.9983 5.1872 5.1872 5.4237 5.4237 5.5805 5.5805 5.8956 5.8956 6.0094 6.0094 6.1622 6.1622 8.6373 8.6373 9.2269 9.2269 10.4563 10.4563 10.4793 10.4793 11.9865 11.9865 14.7911 14.7911 k = 0.3740 0.6579 0.1338 ( 3217 PWs) bands (ev): 1.9432 1.9432 1.9770 1.9770 1.9807 1.9807 3.4451 3.4451 3.5566 3.5566 4.4833 4.4833 4.5866 4.5866 4.9958 4.9958 5.0108 5.0108 5.1949 5.1949 5.4177 5.4177 5.5863 5.5863 5.8897 5.8897 6.0251 6.0251 6.1883 6.1883 8.5315 8.5315 9.2298 9.2298 10.4136 10.4136 10.4363 10.4363 12.1047 12.1047 14.7549 14.7549 k = 0.3702 0.6513 0.1471 ( 3213 PWs) bands (ev): 1.8985 1.8985 1.9366 1.9366 1.9371 1.9371 3.5387 3.5387 3.6554 3.6554 4.4802 4.4802 4.5925 4.5925 4.9941 4.9941 5.0262 5.0262 5.2037 5.2037 5.4114 5.4114 5.5905 5.5905 5.8834 5.8834 6.0444 6.0444 6.2189 6.2189 8.3792 8.3792 9.2861 9.2861 10.3733 10.3733 10.3951 10.3951 12.2248 12.2248 14.7185 14.7185 k = 0.3665 0.6447 0.1605 ( 3207 PWs) bands (ev): 1.8564 1.8564 1.8956 1.8956 1.8992 1.8992 3.6312 3.6312 3.7515 3.7515 4.4747 4.4747 4.5989 4.5989 4.9933 4.9933 5.0415 5.0415 5.2132 5.2132 5.4048 5.4048 5.5929 5.5929 5.8766 5.8766 6.0684 6.0684 6.2543 6.2543 8.2067 8.2067 9.3696 9.3696 10.3355 10.3355 10.3558 10.3558 12.3466 12.3466 14.6817 14.6817 k = 0.3627 0.6381 0.1739 ( 3209 PWs) bands (ev): 1.8169 1.8169 1.8569 1.8569 1.8637 1.8637 3.7222 3.7222 3.8443 3.8443 4.4666 4.4666 4.6060 4.6060 4.9935 4.9935 5.0563 5.0563 5.2233 5.2233 5.3978 5.3978 5.5937 5.5937 5.8692 5.8692 6.0980 6.0980 6.2946 6.2946 8.0271 8.0271 9.4678 9.4678 10.3001 10.3001 10.3183 10.3183 12.4695 12.4695 14.6442 14.6442 k = 0.3589 0.6315 0.1873 ( 3202 PWs) bands (ev): 1.7801 1.7801 1.8208 1.8208 1.8306 1.8306 3.8112 3.8112 3.9333 3.9333 4.4555 4.4555 4.6137 4.6137 4.9948 4.9948 5.0705 5.0705 5.2339 5.2339 5.3906 5.3906 5.5929 5.5929 5.8613 5.8613 6.1345 6.1345 6.3399 6.3399 7.8461 7.8461 9.5752 9.5752 10.2672 10.2672 10.2827 10.2827 12.5932 12.5932 14.6052 14.6052 k = 0.3552 0.6249 0.2006 ( 3204 PWs) bands (ev): 1.7460 1.7460 1.7873 1.7873 1.7999 1.7999 3.8979 3.8979 4.0180 4.0180 4.4410 4.4410 4.6219 4.6219 4.9970 4.9970 5.0839 5.0839 5.2446 5.2446 5.3830 5.3830 5.5906 5.5906 5.8529 5.8529 6.1789 6.1789 6.3906 6.3906 7.6666 7.6666 9.6892 9.6892 10.2366 10.2366 10.2489 10.2489 12.7171 12.7171 14.5637 14.5637 k = 0.3514 0.6183 0.2140 ( 3204 PWs) bands (ev): 1.7146 1.7146 1.7565 1.7565 1.7717 1.7717 3.9818 3.9818 4.0980 4.0980 4.4229 4.4229 4.6308 4.6308 5.0004 5.0004 5.0963 5.0963 5.2550 5.2550 5.3752 5.3752 5.5867 5.5867 5.8441 5.8441 6.2320 6.2320 6.4466 6.4466 7.4903 7.4903 9.8084 9.8084 10.2081 10.2081 10.2174 10.2174 12.8404 12.8404 14.5179 14.5179 k = 0.3477 0.6117 0.2274 ( 3202 PWs) bands (ev): 1.6859 1.6859 1.7283 1.7283 1.7458 1.7458 4.0625 4.0625 4.1732 4.1732 4.4008 4.4008 4.6402 4.6402 5.0047 5.0047 5.1078 5.1078 5.2646 5.2646 5.3672 5.3672 5.5813 5.5813 5.8347 5.8347 6.2948 6.2948 6.5083 6.5083 7.3187 7.3187 9.9318 9.9318 10.1807 10.1807 10.1889 10.1889 12.9621 12.9621 14.4609 14.4609 k = 0.3439 0.6051 0.2408 ( 3200 PWs) bands (ev): 1.6600 1.6600 1.7028 1.7028 1.7224 1.7224 4.1396 4.1396 4.2434 4.2434 4.3742 4.3742 4.6501 4.6501 5.0099 5.0099 5.1183 5.1183 5.2730 5.2730 5.3589 5.3589 5.5745 5.5745 5.8250 5.8250 6.3676 6.3676 6.5756 6.5756 7.1529 7.1529 10.0587 10.0587 10.1536 10.1536 10.1645 10.1645 13.0807 13.0807 14.2996 14.2996 k = 0.3402 0.5984 0.2541 ( 3196 PWs) bands (ev): 1.6368 1.6368 1.6799 1.6799 1.7014 1.7014 4.2125 4.2125 4.3088 4.3088 4.3430 4.3430 4.6605 4.6605 5.0160 5.0160 5.1282 5.1282 5.2797 5.2797 5.3506 5.3506 5.5664 5.5664 5.8148 5.8148 6.4506 6.4506 6.6474 6.6474 6.9950 6.9950 10.1257 10.1257 10.1428 10.1428 10.1911 10.1911 13.1939 13.1939 14.1195 14.1195 k = 0.3364 0.5918 0.2675 ( 3200 PWs) bands (ev): 1.6165 1.6165 1.6597 1.6597 1.6829 1.6829 4.2798 4.2798 4.3074 4.3074 4.3700 4.3700 4.6713 4.6713 5.0228 5.0228 5.1374 5.1374 5.2846 5.2846 5.3420 5.3420 5.5568 5.5568 5.8044 5.8044 6.5437 6.5437 6.7150 6.7150 6.8549 6.8549 10.1005 10.1005 10.1249 10.1249 10.3236 10.3236 13.2983 13.2983 13.9410 13.9410 k = 0.3327 0.5852 0.2809 ( 3202 PWs) bands (ev): 1.5989 1.5989 1.6421 1.6421 1.6669 1.6669 4.2624 4.2624 4.3460 4.3460 4.4270 4.4270 4.6825 4.6825 5.0302 5.0302 5.1460 5.1460 5.2875 5.2875 5.3333 5.3333 5.5460 5.5460 5.7936 5.7936 6.6432 6.6432 6.6748 6.6748 6.8403 6.8403 10.0762 10.0762 10.1092 10.1092 10.4593 10.4593 13.3883 13.3883 13.7645 13.7645 k = 0.3289 0.5786 0.2943 ( 3193 PWs) bands (ev): 1.5842 1.5842 1.6273 1.6273 1.6533 1.6533 4.2136 4.2136 4.4046 4.4046 4.4807 4.4807 4.6940 4.6940 5.0381 5.0381 5.1543 5.1543 5.2885 5.2885 5.3247 5.3247 5.5341 5.5341 5.7825 5.7825 6.5424 6.5424 6.7601 6.7601 6.9251 6.9251 10.0531 10.0531 10.0959 10.0959 10.5969 10.5969 13.4546 13.4546 13.5905 13.5905 k = 0.3251 0.5720 0.3076 ( 3190 PWs) bands (ev): 1.5723 1.5723 1.6151 1.6151 1.6422 1.6422 4.1578 4.1578 4.4581 4.4581 4.5314 4.5314 4.7058 4.7058 5.0463 5.0463 5.1621 5.1621 5.2875 5.2875 5.3162 5.3162 5.5209 5.5209 5.7711 5.7711 6.4166 6.4166 6.8806 6.8806 7.0238 7.0238 10.0313 10.0313 10.0849 10.0849 10.7360 10.7360 13.4180 13.4180 13.4865 13.4865 k = 0.3214 0.5654 0.3210 ( 3187 PWs) bands (ev): 1.5632 1.5632 1.6057 1.6057 1.6336 1.6336 4.0946 4.0946 4.5066 4.5066 4.5795 4.5795 4.7180 4.7180 5.0546 5.0546 5.1697 5.1697 5.2847 5.2847 5.3080 5.3080 5.5066 5.5066 5.7595 5.7595 6.2991 6.2991 7.0091 7.0091 7.1307 7.1307 10.0106 10.0106 10.0762 10.0762 10.8756 10.8756 13.2494 13.2494 13.4739 13.4739 k = 0.3176 0.5588 0.3344 ( 3187 PWs) bands (ev): 1.5569 1.5569 1.5989 1.5989 1.6275 1.6275 4.0238 4.0238 4.5502 4.5502 4.6252 4.6252 4.7304 4.7304 5.0629 5.0629 5.1769 5.1769 5.2804 5.2804 5.2999 5.2999 5.4913 5.4913 5.7477 5.7477 6.1913 6.1913 7.1443 7.1443 7.2448 7.2448 9.9910 9.9910 10.0696 10.0696 11.0150 11.0150 13.0833 13.0833 13.3715 13.3715 k = 0.3139 0.5522 0.3478 ( 3185 PWs) bands (ev): 1.5535 1.5535 1.5949 1.5949 1.6239 1.6239 3.9454 3.9454 4.5897 4.5897 4.6685 4.6685 4.7430 4.7430 5.0708 5.0708 5.1837 5.1837 5.2750 5.2750 5.2921 5.2921 5.4750 5.4750 5.7357 5.7357 6.0937 6.0937 7.2850 7.2850 7.3663 7.3663 9.9723 9.9723 10.0651 10.0651 11.1527 11.1527 12.9201 12.9201 13.2007 13.2007 k = 0.3101 0.5456 0.3611 ( 3189 PWs) bands (ev): 1.5529 1.5529 1.5935 1.5935 1.6228 1.6228 3.8594 3.8594 4.6254 4.6254 4.7092 4.7092 4.7558 4.7558 5.0780 5.0780 5.1902 5.1902 5.2688 5.2688 5.2845 5.2845 5.4580 5.4580 5.7235 5.7235 6.0065 6.0065 7.4296 7.4296 7.4958 7.4958 9.9545 9.9545 10.0625 10.0625 11.2870 11.2870 12.7602 12.7602 13.0322 13.0322 k = 0.3064 0.5390 0.3745 ( 3195 PWs) bands (ev): 1.5552 1.5552 1.5949 1.5949 1.6242 1.6242 3.7660 3.7660 4.6579 4.6579 4.7471 4.7471 4.7689 4.7689 5.0844 5.0844 5.1962 5.1962 5.2624 5.2624 5.2773 5.2773 5.4405 5.4405 5.7111 5.7111 5.9292 5.9292 7.5754 7.5754 7.6347 7.6347 9.9372 9.9372 10.0618 10.0618 11.4152 11.4152 12.6036 12.6036 12.8665 12.8665 k = 0.3026 0.5324 0.3879 ( 3192 PWs) bands (ev): 1.5603 1.5603 1.5989 1.5989 1.6281 1.6281 3.6658 3.6658 4.6879 4.6879 4.7798 4.7798 4.7849 4.7849 5.0896 5.0896 5.2014 5.2014 5.2562 5.2562 5.2707 5.2707 5.4227 5.4227 5.6987 5.6987 5.8617 5.8617 7.7207 7.7207 7.7841 7.7841 9.9204 9.9204 10.0627 10.0627 11.5334 11.5334 12.4508 12.4508 12.7037 12.7037 k = 0.2988 0.5257 0.4013 ( 3189 PWs) bands (ev): 1.5683 1.5683 1.6056 1.6056 1.6345 1.6345 3.5594 3.5594 4.7156 4.7156 4.7944 4.7944 4.8164 4.8164 5.0932 5.0932 5.2051 5.2051 5.2505 5.2505 5.2650 5.2650 5.4051 5.4051 5.6862 5.6862 5.8032 5.8032 7.8657 7.8657 7.9423 7.9423 9.9039 9.9039 10.0651 10.0651 11.6364 11.6364 12.3022 12.3022 12.5442 12.5442 k = 0.2951 0.5191 0.4146 ( 3193 PWs) bands (ev): 1.5790 1.5790 1.6150 1.6150 1.6433 1.6433 3.4476 3.4476 4.7411 4.7411 4.8076 4.8076 4.8470 4.8470 5.0950 5.0950 5.2062 5.2062 5.2462 5.2462 5.2606 5.2606 5.3881 5.3881 5.6737 5.6737 5.7527 5.7527 8.0119 8.0119 8.1070 8.1070 9.8873 9.8873 10.0687 10.0687 11.7173 11.7173 12.1588 12.1588 12.3880 12.3880 k = 0.2913 0.5125 0.4280 ( 3193 PWs) bands (ev): 1.5927 1.5927 1.6271 1.6271 1.6547 1.6547 3.3312 3.3312 4.7649 4.7649 4.8206 4.8206 4.8755 4.8755 5.0951 5.0951 5.2037 5.2037 5.2436 5.2436 5.2582 5.2582 5.3724 5.3724 5.6612 5.6612 5.7095 5.7095 8.1601 8.1601 8.2762 8.2762 9.8705 9.8705 10.0733 10.0733 11.7679 11.7679 12.0232 12.0232 12.2355 12.2355 k = 0.2876 0.5059 0.4414 ( 3191 PWs) bands (ev): 1.6091 1.6091 1.6419 1.6419 1.6685 1.6685 3.2109 3.2109 4.7870 4.7870 4.8334 4.8334 4.9019 4.9019 5.0936 5.0936 5.1979 5.1979 5.2413 5.2413 5.2584 5.2584 5.3587 5.3587 5.6487 5.6487 5.6727 5.6727 8.3103 8.3103 8.4487 8.4487 9.8530 9.8530 10.0783 10.0783 11.7742 11.7742 11.9069 11.9069 12.0871 12.0871 k = 0.2838 0.4993 0.4548 ( 3191 PWs) bands (ev): 1.6284 1.6284 1.6593 1.6593 1.6847 1.6847 3.0875 3.0875 4.8075 4.8075 4.8460 4.8460 4.9263 4.9263 5.0906 5.0906 5.1897 5.1897 5.2374 5.2374 5.2613 5.2613 5.3475 5.3475 5.6357 5.6357 5.6421 5.6421 8.4619 8.4619 8.6233 8.6233 9.8347 9.8347 10.0835 10.0835 11.7061 11.7061 11.8423 11.8423 11.9432 11.9432 k = 0.2801 0.4927 0.4681 ( 3193 PWs) bands (ev): 1.6505 1.6505 1.6794 1.6794 1.7035 1.7035 2.9617 2.9617 4.8265 4.8265 4.8581 4.8581 4.9489 4.9489 5.0865 5.0865 5.1805 5.1805 5.2311 5.2311 5.2661 5.2661 5.3393 5.3393 5.6142 5.6142 5.6251 5.6251 8.6142 8.6142 8.7992 8.7992 9.8151 9.8151 10.0880 10.0880 11.5952 11.5952 11.7967 11.7967 11.8123 11.8123 k = 0.2763 0.4861 0.4815 ( 3192 PWs) bands (ev): 1.6754 1.6754 1.7021 1.7021 1.7246 1.7246 2.8342 2.8342 4.8439 4.8439 4.8697 4.8697 4.9699 4.9699 5.0818 5.0818 5.1709 5.1709 5.2226 5.2226 5.2718 5.2718 5.3340 5.3340 5.5926 5.5926 5.6132 5.6132 8.7660 8.7660 8.9749 8.9749 9.7939 9.7939 10.0911 10.0911 11.4810 11.4810 11.6693 11.6693 11.7648 11.7648 k = 0.2725 0.4795 0.4949 ( 3190 PWs) bands (ev): 1.7031 1.7031 1.7275 1.7275 1.7482 1.7482 2.7056 2.7056 4.8596 4.8596 4.8804 4.8804 4.9891 4.9891 5.0768 5.0768 5.1614 5.1614 5.2122 5.2122 5.2780 5.2780 5.3310 5.3310 5.5750 5.5750 5.6018 5.6018 8.9158 8.9158 9.1491 9.1491 9.7708 9.7708 10.0918 10.0918 11.3723 11.3723 11.5429 11.5429 11.7179 11.7179 k = 0.2688 0.4729 0.5083 ( 3188 PWs) bands (ev): 1.7336 1.7336 1.7554 1.7554 1.7742 1.7742 2.5764 2.5764 4.8737 4.8737 4.8901 4.8901 5.0065 5.0065 5.0721 5.0721 5.1526 5.1526 5.2006 5.2006 5.2843 5.2843 5.3291 5.3291 5.5614 5.5614 5.5910 5.5910 9.0614 9.0614 9.3194 9.3194 9.7452 9.7452 10.0887 10.0887 11.2728 11.2728 11.4244 11.4244 11.6692 11.6692 k = 0.2650 0.4663 0.5216 ( 3188 PWs) bands (ev): 1.7669 1.7669 1.7860 1.7860 1.8026 1.8026 2.4469 2.4469 4.8858 4.8858 4.8985 4.8985 5.0220 5.0220 5.0678 5.0678 5.1451 5.1451 5.1884 5.1884 5.2907 5.2907 5.3276 5.3276 5.5517 5.5517 5.5808 5.5808 9.1996 9.1996 9.4829 9.4829 9.7171 9.7171 10.0802 10.0802 11.1859 11.1859 11.3161 11.3161 11.6217 11.6217 k = 0.2613 0.4596 0.5350 ( 3189 PWs) bands (ev): 1.8028 1.8028 1.8191 1.8191 1.8334 1.8334 2.3176 2.3176 4.8958 4.8958 4.9051 4.9051 5.0351 5.0351 5.0643 5.0643 5.1398 5.1398 5.1762 5.1762 5.2969 5.2969 5.3257 5.3257 5.5458 5.5458 5.5714 5.5714 9.3264 9.3264 9.6345 9.6345 9.6864 9.6864 10.0646 10.0646 11.1155 11.1155 11.2206 11.2206 11.5777 11.5777 k = 0.2575 0.4530 0.5484 ( 3192 PWs) bands (ev): 1.8415 1.8415 1.8548 1.8548 1.8666 1.8666 2.1889 2.1889 4.9036 4.9036 4.9097 4.9097 5.0453 5.0453 5.0614 5.0614 5.1376 5.1376 5.1645 5.1645 5.3030 5.3030 5.3227 5.3227 5.5434 5.5434 5.5629 5.5629 9.4362 9.4362 9.6511 9.6511 9.7699 9.7699 10.0399 10.0399 11.0665 11.0665 11.1415 11.1415 11.5239 11.5239 k = 0.2538 0.4464 0.5618 ( 3190 PWs) bands (ev): 1.8828 1.8828 1.8930 1.8930 1.9022 1.9022 2.0610 2.0610 4.9089 4.9089 4.9119 4.9119 5.0524 5.0524 5.0591 5.0591 5.1393 5.1393 5.1540 5.1540 5.3090 5.3090 5.3187 5.3187 5.5446 5.5446 5.5556 5.5556 9.5230 9.5230 9.6137 9.6137 9.8780 9.8780 10.0044 10.0044 11.0444 11.0444 11.0826 11.0826 11.4868 11.4868 k = 0.2500 0.4398 0.5751 ( 3192 PWs) bands (ev): 1.9266 1.9266 1.9297 1.9297 1.9380 1.9380 1.9403 1.9403 4.9113 4.9113 4.9119 4.9119 5.0565 5.0565 5.0566 5.0566 5.1448 5.1448 5.1456 5.1456 5.3134 5.3134 5.3148 5.3148 5.5487 5.5487 5.5495 5.5495 9.5728 9.5728 9.5810 9.5810 9.9510 9.9510 9.9573 9.9573 11.0467 11.0467 11.0531 11.0531 11.4827 11.4827 k = 0.2500 0.4398 0.5751 ( 3192 PWs) bands (ev): 1.9266 1.9266 1.9297 1.9297 1.9380 1.9380 1.9403 1.9403 4.9113 4.9113 4.9119 4.9119 5.0565 5.0565 5.0566 5.0566 5.1448 5.1448 5.1456 5.1456 5.3134 5.3134 5.3148 5.3148 5.5487 5.5487 5.5495 5.5495 9.5728 9.5728 9.5810 9.5810 9.9510 9.9510 9.9573 9.9573 11.0467 11.0467 11.0531 11.0531 11.4827 11.4827 k = 0.2404 0.4453 0.5641 ( 3190 PWs) bands (ev): 1.8648 1.8648 1.8654 1.8654 2.0044 2.0044 2.0047 2.0047 4.9109 4.9109 4.9116 4.9116 5.0559 5.0559 5.0566 5.0566 5.1446 5.1446 5.1456 5.1456 5.3129 5.3129 5.3146 5.3146 5.5495 5.5495 5.5506 5.5506 9.5604 9.5604 9.5687 9.5687 9.9334 9.9334 9.9397 9.9397 11.0656 11.0656 11.0721 11.0721 11.4989 11.4989 k = 0.2308 0.4508 0.5530 ( 3188 PWs) bands (ev): 1.7989 1.7989 1.7994 1.7994 2.0771 2.0771 2.0775 2.0775 4.9096 4.9096 4.9107 4.9107 5.0547 5.0547 5.0560 5.0560 5.1442 5.1442 5.1455 5.1455 5.3114 5.3114 5.3139 5.3139 5.5523 5.5523 5.5540 5.5540 9.5210 9.5210 9.5290 9.5290 9.8899 9.8899 9.8958 9.8958 11.1140 11.1140 11.1208 11.1208 11.5491 11.5491 k = 0.2212 0.4562 0.5419 ( 3190 PWs) bands (ev): 1.7354 1.7354 1.7358 1.7358 2.1521 2.1521 2.1525 2.1525 4.9074 4.9074 4.9090 4.9090 5.0528 5.0528 5.0547 5.0547 5.1436 5.1436 5.1454 5.1454 5.3092 5.3092 5.3126 5.3126 5.5570 5.5570 5.5593 5.5593 9.4501 9.4501 9.4573 9.4573 9.8393 9.8393 9.8444 9.8444 11.1759 11.1759 11.1825 11.1825 11.6357 11.6357 k = 0.2115 0.4617 0.5309 ( 3188 PWs) bands (ev): 1.6742 1.6742 1.6746 1.6746 2.2292 2.2292 2.2296 2.2296 4.9045 4.9045 4.9064 4.9064 5.0505 5.0505 5.0530 5.0530 5.1428 5.1428 5.1451 5.1451 5.3064 5.3064 5.3105 5.3105 5.5638 5.5638 5.5666 5.5666 9.3476 9.3476 9.3537 9.3537 9.7947 9.7947 9.7987 9.7987 11.2396 11.2396 11.2457 11.2457 11.7570 11.7570 k = 0.2019 0.4671 0.5198 ( 3184 PWs) bands (ev): 1.6156 1.6156 1.6159 1.6159 2.3082 2.3082 2.3087 2.3087 4.9005 4.9005 4.9029 4.9029 5.0476 5.0476 5.0507 5.0507 5.1420 5.1420 5.1447 5.1447 5.3030 5.3030 5.3079 5.3079 5.5725 5.5725 5.5758 5.5758 9.2205 9.2205 9.2256 9.2256 9.7584 9.7584 9.7614 9.7614 11.3020 11.3020 11.3072 11.3072 11.9060 11.9060 k = 0.1923 0.4726 0.5088 ( 3188 PWs) bands (ev): 1.5594 1.5594 1.5598 1.5598 2.3892 2.3892 2.3896 2.3896 4.8954 4.8954 4.8982 4.8982 5.0443 5.0443 5.0479 5.0479 5.1410 5.1410 5.1441 5.1441 5.2993 5.2993 5.3046 5.3046 5.5832 5.5832 5.5868 5.5868 9.0775 9.0775 9.0818 9.0818 9.7278 9.7278 9.7300 9.7300 11.3643 11.3643 11.3688 11.3688 12.0747 12.0747 k = 0.1827 0.4781 0.4977 ( 3186 PWs) bands (ev): 1.5059 1.5059 1.5062 1.5062 2.4719 2.4719 2.4724 2.4724 4.8892 4.8892 4.8923 4.8923 5.0406 5.0406 5.0448 5.0448 5.1400 5.1400 5.1434 5.1434 5.2951 5.2951 5.3009 5.3009 5.5957 5.5957 5.5996 5.5996 8.9254 8.9254 8.9290 8.9290 9.7003 9.7003 9.7021 9.7021 11.4285 11.4285 11.4323 11.4323 12.2563 12.2563 k = 0.1731 0.4835 0.4866 ( 3192 PWs) bands (ev): 1.4549 1.4549 1.4552 1.4552 2.5562 2.5562 2.5567 2.5567 4.8815 4.8815 4.8850 4.8850 5.0367 5.0367 5.0413 5.0413 5.1390 5.1390 5.1427 5.1427 5.2907 5.2907 5.2968 5.2968 5.6102 5.6102 5.6143 5.6143 8.7685 8.7685 8.7717 8.7717 9.6746 9.6746 9.6760 9.6760 11.4958 11.4958 11.4992 11.4992 12.4458 12.4458 k = 0.1635 0.4890 0.4756 ( 3196 PWs) bands (ev): 1.4065 1.4065 1.4068 1.4068 2.6420 2.6420 2.6426 2.6426 4.8722 4.8722 4.8759 4.8759 5.0327 5.0327 5.0377 5.0377 5.1380 5.1380 5.1419 5.1419 5.2861 5.2861 5.2923 5.2923 5.6265 5.6265 5.6307 5.6307 8.6097 8.6097 8.6125 8.6125 9.6500 9.6500 9.6511 9.6511 11.5670 11.5670 11.5699 11.5699 12.6391 12.6391 k = 0.1538 0.4945 0.4645 ( 3192 PWs) bands (ev): 1.3608 1.3608 1.3611 1.3611 2.7292 2.7292 2.7298 2.7298 4.8611 4.8611 4.8650 4.8650 5.0287 5.0287 5.0340 5.0340 5.1370 5.1370 5.1410 5.1410 5.2815 5.2815 5.2877 5.2877 5.6448 5.6448 5.6491 5.6491 8.4508 8.4508 8.4533 8.4533 9.6261 9.6261 9.6271 9.6271 11.6423 11.6423 11.6449 11.6449 12.8326 12.8326 k = 0.1442 0.4999 0.4535 ( 3192 PWs) bands (ev): 1.3177 1.3177 1.3180 1.3180 2.8174 2.8174 2.8180 2.8180 4.8479 4.8479 4.8520 4.8520 5.0248 5.0248 5.0303 5.0303 5.1360 5.1360 5.1402 5.1402 5.2768 5.2768 5.2830 5.2830 5.6650 5.6650 5.6693 5.6693 8.2931 8.2931 8.2955 8.2955 9.6031 9.6031 9.6040 9.6040 11.7219 11.7219 11.7242 11.7242 13.0214 13.0214 k = 0.1346 0.5054 0.4424 ( 3190 PWs) bands (ev): 1.2774 1.2774 1.2776 1.2776 2.9066 2.9066 2.9073 2.9073 4.8326 4.8326 4.8367 4.8367 5.0211 5.0211 5.0267 5.0267 5.1351 5.1351 5.1393 5.1393 5.2721 5.2721 5.2781 5.2781 5.6872 5.6872 5.6915 5.6915 8.1377 8.1377 8.1399 8.1399 9.5808 9.5808 9.5817 9.5817 11.8056 11.8056 11.8077 11.8077 13.1993 13.1994 k = 0.1250 0.5109 0.4313 ( 3190 PWs) bands (ev): 1.2397 1.2397 1.2400 1.2400 2.9965 2.9965 2.9971 2.9971 4.8147 4.8147 4.8187 4.8187 5.0177 5.0177 5.0232 5.0232 5.1342 5.1342 5.1384 5.1384 5.2675 5.2675 5.2733 5.2733 5.7115 5.7115 5.7157 5.7157 7.9852 7.9852 7.9873 7.9873 9.5596 9.5596 9.5603 9.5603 11.8934 11.8934 11.8953 11.8953 13.3572 13.3572 k = 0.1154 0.5163 0.4203 ( 3188 PWs) bands (ev): 1.2048 1.2048 1.2050 1.2050 3.0867 3.0867 3.0874 3.0874 4.7943 4.7943 4.7981 4.7981 5.0146 5.0146 5.0200 5.0200 5.1333 5.1333 5.1375 5.1375 5.2631 5.2631 5.2686 5.2686 5.7380 5.7380 5.7421 5.7421 7.8364 7.8364 7.8384 7.8384 9.5394 9.5394 9.5401 9.5401 11.9850 11.9850 11.9868 11.9868 13.4842 13.4846 k = 0.1058 0.5218 0.4092 ( 3190 PWs) bands (ev): 1.1726 1.1726 1.1728 1.1728 3.1769 3.1769 3.1776 3.1776 4.7710 4.7710 4.7746 4.7746 5.0118 5.0118 5.0170 5.0170 5.1326 5.1326 5.1366 5.1366 5.2588 5.2588 5.2641 5.2641 5.7667 5.7667 5.7707 5.7707 7.6918 7.6918 7.6938 7.6938 9.5205 9.5205 9.5211 9.5211 12.0804 12.0804 12.0820 12.0820 13.5732 13.5732 k = 0.0962 0.5273 0.3982 ( 3192 PWs) bands (ev): 1.1432 1.1432 1.1434 1.1434 3.2668 3.2668 3.2675 3.2675 4.7448 4.7448 4.7482 4.7482 5.0094 5.0094 5.0142 5.0142 5.1319 5.1319 5.1357 5.1357 5.2549 5.2549 5.2598 5.2598 5.7977 5.7977 5.8015 5.8015 7.5521 7.5521 7.5540 7.5540 9.5028 9.5028 9.5034 9.5034 12.1793 12.1793 12.1809 12.1809 13.6269 13.6270 k = 0.0865 0.5327 0.3871 ( 3192 PWs) bands (ev): 1.1165 1.1165 1.1167 1.1167 3.3559 3.3559 3.3566 3.3566 4.7157 4.7157 4.7188 4.7188 5.0073 5.0073 5.0118 5.0118 5.1313 5.1313 5.1349 5.1349 5.2513 5.2513 5.2558 5.2558 5.8311 5.8311 5.8348 5.8348 7.4177 7.4177 7.4196 7.4196 9.4866 9.4866 9.4871 9.4871 12.2815 12.2815 12.2831 12.2831 13.6550 13.6550 k = 0.0769 0.5382 0.3760 ( 3188 PWs) bands (ev): 1.0927 1.0927 1.0928 1.0928 3.4435 3.4435 3.4442 3.4442 4.6838 4.6838 4.6865 4.6865 5.0055 5.0055 5.0096 5.0096 5.1308 5.1308 5.1341 5.1341 5.2480 5.2480 5.2520 5.2520 5.8670 5.8670 5.8706 5.8706 7.2892 7.2892 7.2911 7.2911 9.4719 9.4719 9.4723 9.4723 12.3869 12.3869 12.3884 12.3884 13.6674 13.6674 k = 0.0673 0.5437 0.3650 ( 3190 PWs) bands (ev): 1.0716 1.0716 1.0717 1.0717 3.5290 3.5290 3.5297 3.5297 4.6490 4.6490 4.6514 4.6514 5.0041 5.0041 5.0077 5.0077 5.1303 5.1303 5.1334 5.1334 5.2451 5.2451 5.2487 5.2487 5.9053 5.9053 5.9088 5.9088 7.1673 7.1673 7.1692 7.1692 9.4587 9.4587 9.4591 9.4591 12.4952 12.4952 12.4968 12.4968 13.6707 13.6707 k = 0.0577 0.5491 0.3539 ( 3188 PWs) bands (ev): 1.0533 1.0533 1.0534 1.0534 3.6115 3.6115 3.6122 3.6122 4.6120 4.6120 4.6141 4.6141 5.0029 5.0029 5.0060 5.0060 5.1300 5.1300 5.1327 5.1327 5.2425 5.2425 5.2456 5.2456 5.9459 5.9459 5.9492 5.9492 7.0528 7.0528 7.0547 7.0547 9.4472 9.4472 9.4476 9.4476 12.6060 12.6060 12.6077 12.6077 13.6685 13.6685 k = 0.0481 0.5546 0.3429 ( 3192 PWs) bands (ev): 1.0378 1.0378 1.0379 1.0379 3.6898 3.6898 3.6905 3.6905 4.5732 4.5732 4.5750 4.5750 5.0019 5.0019 5.0046 5.0046 5.1298 5.1298 5.1321 5.1321 5.2404 5.2404 5.2430 5.2430 5.9883 5.9883 5.9913 5.9913 6.9467 6.9467 6.9486 6.9486 9.4374 9.4374 9.4377 9.4377 12.7190 12.7190 12.7209 12.7209 13.6625 13.6625 k = 0.0385 0.5601 0.3318 ( 3192 PWs) bands (ev): 1.0251 1.0251 1.0252 1.0252 3.7621 3.7621 3.7627 3.7627 4.5340 4.5340 4.5355 4.5355 5.0012 5.0012 5.0034 5.0034 5.1297 5.1297 5.1315 5.1315 5.2387 5.2387 5.2408 5.2408 6.0316 6.0316 6.0343 6.0343 6.8505 6.8505 6.8524 6.8524 9.4294 9.4294 9.4296 9.4296 12.8334 12.8334 12.8356 12.8356 13.6522 13.6522 k = 0.0288 0.5655 0.3207 ( 3188 PWs) bands (ev): 1.0152 1.0152 1.0154 1.0154 3.8260 3.8260 3.8266 3.8266 4.4965 4.4965 4.4977 4.4977 5.0008 5.0008 5.0024 5.0024 5.1296 5.1296 5.1310 5.1310 5.2374 5.2374 5.2390 5.2390 6.0739 6.0739 6.0763 6.0763 6.7667 6.7667 6.7684 6.7684 9.4230 9.4230 9.4232 9.4232 12.9479 12.9479 12.9504 12.9504 13.6325 13.6325 k = 0.0192 0.5710 0.3097 ( 3192 PWs) bands (ev): 1.0082 1.0082 1.0083 1.0083 3.8777 3.8777 3.8782 3.8782 4.4639 4.4639 4.4648 4.4648 5.0005 5.0005 5.0016 5.0016 5.1296 5.1296 5.1306 5.1306 5.2366 5.2366 5.2376 5.2376 6.1118 6.1118 6.1136 6.1136 6.6991 6.6991 6.7005 6.7005 9.4185 9.4185 9.4187 9.4187 13.0593 13.0593 13.0621 13.0621 13.5882 13.5882 k = 0.0096 0.5765 0.2986 ( 3190 PWs) bands (ev): 1.0039 1.0039 1.0041 1.0041 3.9124 3.9124 3.9127 3.9127 4.4410 4.4410 4.4415 4.4415 5.0005 5.0005 5.0011 5.0011 5.1298 5.1298 5.1303 5.1303 5.2362 5.2362 5.2367 5.2367 6.1396 6.1396 6.1407 6.1407 6.6537 6.6537 6.6546 6.6546 9.4158 9.4158 9.4159 9.4159 13.1576 13.1576 13.1602 13.1602 13.5182 13.5182 k = 0.0000 0.5819 0.2876 ( 3192 PWs) bands (ev): 1.0025 1.0025 1.0027 1.0027 3.9248 3.9248 3.9250 3.9250 4.4327 4.4327 4.4329 4.4329 5.0006 5.0006 5.0008 5.0008 5.1300 5.1300 5.1300 5.1300 5.2362 5.2362 5.2363 5.2363 6.1502 6.1502 6.1506 6.1506 6.6375 6.6375 6.6379 6.6379 9.4149 9.4149 9.4150 9.4150 13.2065 13.2065 13.2068 13.2068 13.4796 13.4796 k = 0.0000 0.5819 0.2876 ( 3192 PWs) bands (ev): 1.0025 1.0025 1.0027 1.0027 3.9248 3.9248 3.9250 3.9250 4.4327 4.4327 4.4329 4.4329 5.0006 5.0006 5.0008 5.0008 5.1300 5.1300 5.1300 5.1300 5.2362 5.2362 5.2363 5.2363 6.1502 6.1502 6.1506 6.1506 6.6375 6.6375 6.6379 6.6379 9.4149 9.4149 9.4150 9.4150 13.2065 13.2065 13.2068 13.2068 13.4796 13.4796 k =-0.0121 0.5777 0.2960 ( 3186 PWs) bands (ev): 1.0038 1.0038 1.0042 1.0042 3.8786 3.8786 3.9701 3.9701 4.3677 4.3677 4.4926 4.4926 4.9845 4.9845 5.0157 5.0157 5.1225 5.1225 5.1374 5.1374 5.2296 5.2296 5.2453 5.2453 6.1097 6.1097 6.1964 6.1964 6.5744 6.5744 6.7052 6.7052 9.2205 9.2205 9.6100 9.6100 13.1248 13.1248 13.2621 13.2621 13.3555 13.3555 k =-0.0242 0.5736 0.3045 ( 3182 PWs) bands (ev): 1.0077 1.0077 1.0085 1.0085 3.8313 3.8313 4.0141 4.0141 4.2984 4.2984 4.5461 4.5461 4.9665 4.9665 5.0298 5.0298 5.1155 5.1155 5.1445 5.1445 5.2252 5.2252 5.2566 5.2566 6.0738 6.0738 6.2479 6.2479 6.5153 6.5153 6.7769 6.7769 9.0274 9.0274 9.8046 9.8046 13.0359 13.0359 13.1914 13.1914 13.2600 13.2600 k =-0.0363 0.5694 0.3129 ( 3180 PWs) bands (ev): 1.0144 1.0144 1.0156 1.0156 3.7832 3.7832 4.0567 4.0567 4.2260 4.2260 4.5922 4.5922 4.9466 4.9466 5.0426 5.0426 5.1103 5.1103 5.1510 5.1510 5.2230 5.2230 5.2699 5.2699 6.0423 6.0423 6.3044 6.3044 6.4615 6.4615 6.8526 6.8526 8.8364 8.8364 9.9973 9.9973 12.9451 12.9451 13.0147 13.0147 13.2003 13.2003 k =-0.0484 0.5652 0.3214 ( 3178 PWs) bands (ev): 1.0238 1.0238 1.0254 1.0254 3.7344 3.7344 4.0975 4.0975 4.1517 4.1517 4.6302 4.6302 4.9243 4.9243 5.0521 5.0521 5.1097 5.1097 5.1570 5.1570 5.2226 5.2226 5.2848 5.2848 6.0148 6.0148 6.3578 6.3578 6.4213 6.4213 6.9323 6.9323 8.6481 8.6481 10.1865 10.1865 12.8272 12.8272 12.8594 12.8594 13.1315 13.1315 k =-0.0605 0.5610 0.3299 ( 3180 PWs) bands (ev): 1.0360 1.0360 1.0380 1.0380 3.6850 3.6850 4.0737 4.0737 4.1388 4.1388 4.6599 4.6599 4.8997 4.8997 5.0549 5.0549 5.1171 5.1171 5.1622 5.1622 5.2236 5.2236 5.3012 5.3012 5.9909 5.9909 6.3475 6.3475 6.4555 6.4555 7.0160 7.0160 8.4632 8.4632 10.3696 10.3696 12.6467 12.6467 12.7688 12.7688 13.0670 13.0670 k =-0.0726 0.5568 0.3383 ( 3187 PWs) bands (ev): 1.0510 1.0510 1.0534 1.0534 3.6353 3.6353 3.9967 3.9967 4.1766 4.1766 4.6817 4.6817 4.8726 4.8726 5.0513 5.0513 5.1322 5.1322 5.1668 5.1668 5.2255 5.2255 5.3187 5.3187 5.9701 5.9701 6.3069 6.3069 6.5307 6.5307 7.1036 7.1036 8.2822 8.2822 10.5431 10.5431 12.4686 12.4686 12.6816 12.6816 13.0121 13.0121 k =-0.0847 0.5527 0.3468 ( 3184 PWs) bands (ev): 1.0686 1.0686 1.0715 1.0715 3.5852 3.5852 3.9190 3.9190 4.2130 4.2130 4.6964 4.6964 4.8431 4.8431 5.0442 5.0442 5.1507 5.1507 5.1715 5.1715 5.2283 5.2283 5.3371 5.3371 5.9522 5.9522 6.2669 6.2669 6.6161 6.6161 7.1948 7.1948 8.1059 8.1059 10.7020 10.7020 12.2969 12.2969 12.5965 12.5965 12.9712 12.9712 k =-0.0968 0.5485 0.3552 ( 3184 PWs) bands (ev): 1.0890 1.0890 1.0923 1.0923 3.5351 3.5351 3.8413 3.8413 4.2478 4.2478 4.7052 4.7052 4.8109 4.8109 5.0356 5.0356 5.1655 5.1655 5.1803 5.1803 5.2316 5.2316 5.3562 5.3562 5.9369 5.9369 6.2296 6.2296 6.7092 6.7092 7.2889 7.2889 7.9355 7.9355 10.8392 10.8392 12.1350 12.1350 12.5135 12.5135 12.9488 12.9488 k =-0.1089 0.5443 0.3637 ( 3188 PWs) bands (ev): 1.1121 1.1121 1.1159 1.1159 3.4850 3.4850 3.7640 3.7640 4.2807 4.2807 4.7091 4.7091 4.7759 4.7759 5.0264 5.0264 5.1700 5.1700 5.1974 5.1974 5.2358 5.2358 5.3756 5.3756 5.9239 5.9239 6.1955 6.1955 6.8095 6.8095 7.3837 7.3837 7.7737 7.7737 10.9448 10.9448 11.9881 11.9881 12.4325 12.4325 12.9503 12.9503 k =-0.1210 0.5401 0.3721 ( 3191 PWs) bands (ev): 1.1379 1.1379 1.1422 1.1422 3.4350 3.4350 3.6875 3.6875 4.3118 4.3118 4.7092 4.7092 4.7380 4.7380 5.0170 5.0170 5.1707 5.1707 5.2139 5.2139 5.2423 5.2423 5.3952 5.3952 5.9130 5.9130 6.1645 6.1645 6.9165 6.9165 7.4627 7.4627 7.6377 7.6377 11.0066 11.0066 11.8630 11.8630 12.3537 12.3537 12.9811 12.9811 k =-0.1331 0.5359 0.3806 ( 3189 PWs) bands (ev): 1.1664 1.1664 1.1713 1.1713 3.3853 3.3853 3.6121 3.6121 4.3410 4.3410 4.6964 4.6964 4.7067 4.7067 5.0078 5.0078 5.1695 5.1695 5.2244 5.2244 5.2536 5.2536 5.4148 5.4148 5.9039 5.9039 6.1365 6.1365 7.0297 7.0297 7.4144 7.4144 7.6392 7.6392 11.0136 11.0136 11.7669 11.7669 12.2770 12.2770 13.0453 13.0453 k =-0.1453 0.5318 0.3891 ( 3195 PWs) bands (ev): 1.1976 1.1976 1.2030 1.2030 3.3362 3.3362 3.5379 3.5379 4.3681 4.3681 4.6514 4.6514 4.7018 4.7018 4.9989 4.9989 5.1666 5.1666 5.2291 5.2291 5.2688 5.2688 5.4341 5.4341 5.8966 5.8966 6.1116 6.1116 7.1488 7.1488 7.2812 7.2812 7.7366 7.7366 10.9647 10.9647 11.6997 11.6997 12.2025 12.2025 13.1442 13.1442 k =-0.1574 0.5276 0.3975 ( 3195 PWs) bands (ev): 1.2314 1.2314 1.2375 1.2375 3.2875 3.2875 3.4652 3.4652 4.3931 4.3931 4.6023 4.6023 4.6954 4.6954 4.9906 4.9906 5.1620 5.1620 5.2308 5.2308 5.2849 5.2849 5.4528 5.4528 5.8908 5.8908 6.0895 6.0895 7.1446 7.1446 7.2737 7.2737 7.8488 7.8488 10.8720 10.8720 11.6518 11.6518 12.1302 12.1302 13.2754 13.2754 k =-0.1695 0.5234 0.4060 ( 3200 PWs) bands (ev): 1.2680 1.2680 1.2747 1.2747 3.2397 3.2397 3.3942 3.3942 4.4158 4.4158 4.5488 4.5488 4.6878 4.6878 4.9830 4.9830 5.1558 5.1558 5.2310 5.2310 5.3004 5.3004 5.4707 5.4707 5.8864 5.8864 6.0702 6.0702 7.0140 7.0140 7.4033 7.4033 7.9671 7.9671 10.7521 10.7521 11.6112 11.6112 12.0600 12.0600 13.4342 13.4342 k =-0.1816 0.5192 0.4144 ( 3202 PWs) bands (ev): 1.3071 1.3071 1.3145 1.3145 3.1926 3.1926 3.3250 3.3250 4.4360 4.4360 4.4905 4.4905 4.6794 4.6794 4.9762 4.9762 5.1479 5.1479 5.2300 5.2300 5.3150 5.3150 5.4876 5.4876 5.8832 5.8832 6.0535 6.0535 6.8913 6.8913 7.5375 7.5375 8.0900 8.0900 10.6177 10.6177 11.5710 11.5710 11.9921 11.9921 13.6151 13.6151 k =-0.1937 0.5151 0.4229 ( 3202 PWs) bands (ev): 1.3489 1.3489 1.3571 1.3571 3.1464 3.1464 3.2578 3.2578 4.4253 4.4253 4.4555 4.4555 4.6706 4.6706 4.9705 4.9705 5.1384 5.1384 5.2280 5.2280 5.3286 5.3286 5.5034 5.5034 5.8811 5.8811 6.0393 6.0393 6.7774 6.7774 7.6759 7.6759 8.2171 8.2171 10.4764 10.4764 11.5284 11.5284 11.9264 11.9264 13.8132 13.8132 k =-0.2058 0.5109 0.4313 ( 3206 PWs) bands (ev): 1.3933 1.3933 1.4023 1.4023 3.1014 3.1014 3.1926 3.1926 4.3562 4.3562 4.4705 4.4705 4.6614 4.6614 4.9658 4.9658 5.1272 5.1272 5.2252 5.2252 5.3411 5.3411 5.5178 5.5178 5.8801 5.8801 6.0273 6.0273 6.6729 6.6729 7.8180 7.8180 8.3480 8.3480 10.3326 10.3326 11.4833 11.4833 11.8629 11.8629 14.0244 14.0244 k =-0.2179 0.5067 0.4398 ( 3211 PWs) bands (ev): 1.4403 1.4403 1.4501 1.4501 3.0574 3.0574 3.1295 3.1295 4.2807 4.2807 4.4836 4.4836 4.6523 4.6523 4.9624 4.9624 5.1146 5.1146 5.2216 5.2216 5.3529 5.3529 5.5309 5.5309 5.8800 5.8800 6.0173 6.0173 6.5781 6.5781 7.9633 7.9633 8.4827 8.4827 10.1890 10.1890 11.4364 11.4364 11.8016 11.8016 14.2452 14.2452 k =-0.2300 0.5025 0.4483 ( 3209 PWs) bands (ev): 1.4898 1.4898 1.5006 1.5006 3.0146 3.0146 3.0688 3.0688 4.1991 4.1991 4.4941 4.4941 4.6432 4.6432 4.9604 4.9604 5.1008 5.1008 5.2174 5.2174 5.3638 5.3638 5.5424 5.5424 5.8807 5.8807 6.0091 6.0091 6.4931 6.4931 8.1109 8.1109 8.6208 8.6208 10.0475 10.0475 11.3883 11.3883 11.7426 11.7426 14.4729 14.4729 k =-0.2421 0.4983 0.4567 ( 3207 PWs) bands (ev): 1.5419 1.5419 1.5536 1.5536 2.9732 2.9732 3.0104 3.0104 4.1115 4.1115 4.5021 4.5021 4.6345 4.6345 4.9596 4.9596 5.0860 5.0860 5.2129 5.2129 5.3739 5.3739 5.5522 5.5522 5.8822 5.8822 6.0025 6.0025 6.4177 6.4177 8.2599 8.2599 8.7624 8.7624 9.9099 9.9099 11.3398 11.3398 11.6858 11.6858 14.7048 14.7048 k =-0.2542 0.4942 0.4652 ( 3218 PWs) bands (ev): 1.5964 1.5964 1.6093 1.6093 2.9329 2.9329 2.9545 2.9545 4.0181 4.0181 4.5074 4.5074 4.6261 4.6261 4.9603 4.9603 5.0704 5.0704 5.2077 5.2077 5.3834 5.3834 5.5601 5.5601 5.8843 5.8843 5.9972 5.9972 6.3516 6.3516 8.4087 8.4087 8.9074 8.9074 9.7783 9.7783 11.2917 11.2917 11.6312 11.6312 14.9378 14.9378 k =-0.2663 0.4900 0.4736 ( 3214 PWs) bands (ev): 1.6534 1.6534 1.6675 1.6675 2.8932 2.8932 2.9020 2.9020 3.9193 3.9193 4.5104 4.5104 4.6181 4.6181 4.9623 4.9623 5.0542 5.0542 5.2024 5.2024 5.3922 5.3922 5.5663 5.5663 5.8870 5.8870 5.9929 5.9929 6.2944 6.2944 8.5544 8.5544 9.0556 9.0556 9.6559 9.6559 11.2444 11.2444 11.5789 11.5789 15.1669 15.1669 k =-0.2784 0.4858 0.4821 ( 3217 PWs) bands (ev): 1.7129 1.7129 1.7282 1.7282 2.8476 2.8476 2.8594 2.8594 3.8157 3.8157 4.5111 4.5111 4.6107 4.6107 4.9655 4.9655 5.0378 5.0378 5.1970 5.1970 5.4004 5.4004 5.5705 5.5705 5.8901 5.8901 5.9892 5.9892 6.2454 6.2454 8.6907 8.6907 9.2068 9.2068 9.5491 9.5491 11.1983 11.1983 11.5289 11.5289 15.3802 15.3802 k =-0.2905 0.4816 0.4906 ( 3215 PWs) bands (ev): 1.7747 1.7747 1.7915 1.7915 2.7996 2.7996 2.8234 2.8234 3.7077 3.7077 4.5098 4.5098 4.6036 4.6036 4.9699 4.9699 5.0215 5.0215 5.1914 5.1914 5.4082 5.4082 5.5725 5.5725 5.8937 5.8937 5.9859 5.9859 6.2042 6.2042 8.8038 8.8038 9.3602 9.3602 9.4726 9.4726 11.1539 11.1539 11.4811 11.4811 15.3793 15.3793 k =-0.3026 0.4774 0.4990 ( 3217 PWs) bands (ev): 1.8389 1.8389 1.8572 1.8572 2.7536 2.7536 2.7896 2.7896 3.5961 3.5961 4.5069 4.5069 4.5968 4.5968 4.9753 4.9753 5.0054 5.0054 5.1858 5.1858 5.4155 5.4155 5.5723 5.5723 5.8977 5.8977 5.9824 5.9824 6.1704 6.1704 8.8673 8.8673 9.4468 9.4468 9.5218 9.5218 11.1114 11.1114 11.4356 11.4356 15.3354 15.3354 k =-0.3147 0.4733 0.5075 ( 3221 PWs) bands (ev): 1.9053 1.9053 1.9254 1.9254 2.7101 2.7101 2.7576 2.7576 3.4815 3.4815 4.5027 4.5027 4.5901 4.5901 4.9816 4.9816 4.9898 4.9898 5.1803 5.1803 5.4223 5.4223 5.5698 5.5698 5.9018 5.9018 5.9784 5.9784 6.1433 6.1433 8.8604 8.8604 9.5031 9.5031 9.6806 9.6806 11.0712 11.0712 11.3925 11.3925 15.2930 15.2930 k =-0.3268 0.4691 0.5159 ( 3223 PWs) bands (ev): 1.9739 1.9739 1.9959 1.9959 2.6691 2.6691 2.7275 2.7275 3.3645 3.3645 4.4976 4.4976 4.5835 4.5835 4.9747 4.9747 4.9886 4.9886 5.1750 5.1750 5.4286 5.4286 5.5649 5.5649 5.9062 5.9062 5.9736 5.9736 6.1226 6.1226 8.8006 8.8006 9.6173 9.6173 9.8434 9.8434 11.0335 11.0335 11.3517 11.3517 15.2519 15.2519 k =-0.3389 0.4649 0.5244 ( 3221 PWs) bands (ev): 2.0446 2.0446 2.0689 2.0689 2.6309 2.6309 2.6991 2.6991 3.2458 3.2458 4.4917 4.4917 4.5770 4.5770 4.9605 4.9605 4.9962 4.9962 5.1698 5.1698 5.4345 5.4345 5.5574 5.5574 5.9107 5.9107 5.9681 5.9681 6.1076 6.1076 8.7160 8.7160 9.7619 9.7619 10.0088 10.0088 10.9987 10.9987 11.3136 11.3136 15.2116 15.2116 k =-0.3510 0.4607 0.5328 ( 3219 PWs) bands (ev): 2.1172 2.1172 2.1441 2.1441 2.5953 2.5953 2.6727 2.6727 3.1259 3.1259 4.4854 4.4854 4.5704 4.5704 4.9472 4.9472 5.0041 5.0041 5.1649 5.1649 5.4401 5.4401 5.5474 5.5474 5.9150 5.9150 5.9620 5.9620 6.0975 6.0975 8.6222 8.6222 9.9212 9.9212 10.1763 10.1763 10.9672 10.9672 11.2782 11.2782 15.1714 15.1714 k =-0.3631 0.4565 0.5413 ( 3219 PWs) bands (ev): 2.1915 2.1915 2.2215 2.2215 2.5625 2.5625 2.6481 2.6481 3.0054 3.0054 4.4789 4.4789 4.5638 4.5638 4.9348 4.9348 5.0124 5.0124 5.1604 5.1604 5.4452 5.4452 5.5347 5.5347 5.9189 5.9189 5.9559 5.9559 6.0913 6.0913 8.5260 8.5260 10.0876 10.0876 10.3454 10.3454 10.9397 10.9397 11.2460 11.2460 15.1300 15.1300 k =-0.3752 0.4524 0.5498 ( 3211 PWs) bands (ev): 2.2671 2.2671 2.3011 2.3011 2.5327 2.5327 2.6255 2.6255 2.8851 2.8851 4.4722 4.4722 4.5572 4.5572 4.9236 4.9236 5.0209 5.0209 5.1562 5.1562 5.4501 5.4501 5.5193 5.5193 5.9220 5.9220 5.9509 5.9509 6.0881 6.0881 8.4308 8.4308 10.2564 10.2564 10.5147 10.5147 10.9176 10.9176 11.2181 11.2181 15.0850 15.0850 k =-0.3873 0.4482 0.5582 ( 3217 PWs) bands (ev): 2.3426 2.3426 2.3828 2.3828 2.5064 2.5064 2.6046 2.6046 2.7660 2.7660 4.4654 4.4654 4.5506 4.5506 4.9133 4.9133 5.0294 5.0294 5.1523 5.1523 5.4545 5.4545 5.5013 5.5013 5.9234 5.9234 5.9479 5.9479 6.0872 6.0872 8.3380 8.3380 10.4226 10.4226 10.6811 10.6811 10.9044 10.9044 11.1972 11.1972 15.0320 15.0320 k =-0.3994 0.4440 0.5667 ( 3218 PWs) bands (ev): 2.4114 2.4114 2.4665 2.4665 2.4872 2.4872 2.5849 2.5849 2.6521 2.6521 4.4586 4.4586 4.5440 4.5440 4.9041 4.9041 5.0380 5.0380 5.1489 5.1489 5.4587 5.4587 5.4806 5.4806 5.9224 5.9224 5.9479 5.9479 6.0878 6.0878 8.2486 8.2486 10.5755 10.5755 10.8337 10.8337 10.9119 10.9119 11.1916 11.1916 14.9629 14.9629 k =-0.4115 0.4398 0.5751 ( 3218 PWs) bands (ev): 2.4322 2.4322 2.4869 2.4869 2.5522 2.5522 2.5570 2.5570 2.5826 2.5826 4.4519 4.4519 4.5375 4.5375 4.8962 4.8962 5.0465 5.0465 5.1460 5.1460 5.4574 5.4574 5.4625 5.4625 5.9201 5.9201 5.9502 5.9502 6.0896 6.0896 8.1631 8.1631 10.6870 10.6870 10.9361 10.9361 10.9766 10.9766 11.2281 11.2281 14.8664 14.8664 k =-0.4115 0.4398 0.5751 ( 3218 PWs) bands (ev): 2.4322 2.4322 2.4869 2.4869 2.5522 2.5522 2.5570 2.5570 2.5826 2.5826 4.4519 4.4519 4.5375 4.5375 4.8962 4.8962 5.0465 5.0465 5.1460 5.1460 5.4574 5.4574 5.4625 5.4625 5.9201 5.9201 5.9502 5.9502 6.0896 6.0896 8.1631 8.1631 10.6870 10.6870 10.9361 10.9361 10.9766 10.9766 11.2281 11.2281 14.8664 14.8664 k =-0.4189 0.4269 0.5751 ( 3218 PWs) bands (ev): 2.4050 2.4050 2.4514 2.4514 2.5338 2.5338 2.5593 2.5593 2.6868 2.6868 4.4419 4.4419 4.5277 4.5277 4.8853 4.8853 5.0591 5.0591 5.1420 5.1420 5.4152 5.4152 5.4680 5.4680 5.9162 5.9162 5.9548 5.9548 6.0931 6.0931 8.0390 8.0390 10.8076 10.8076 11.0660 11.0660 11.1065 11.1065 11.3428 11.3428 14.6917 14.6917 k =-0.4263 0.4139 0.5751 ( 3222 PWs) bands (ev): 2.3800 2.3800 2.4190 2.4190 2.5125 2.5125 2.5378 2.5378 2.8219 2.8219 4.4327 4.4327 4.5187 4.5187 4.8754 4.8754 5.0706 5.0706 5.1383 5.1383 5.3641 5.3641 5.4731 5.4731 5.9126 5.9126 5.9592 5.9592 6.0966 6.0966 7.9259 7.9259 10.9275 10.9275 11.1956 11.1956 11.2362 11.2362 11.4598 11.4598 14.5195 14.5195 k =-0.4337 0.4009 0.5751 ( 3222 PWs) bands (ev): 2.3575 2.3575 2.3896 2.3896 2.4932 2.4932 2.5184 2.5184 2.9570 2.9570 4.4245 4.4245 4.5105 4.5105 4.8663 4.8663 5.0812 5.0812 5.1349 5.1349 5.3041 5.3041 5.4777 5.4777 5.9092 5.9092 5.9634 5.9634 6.1000 6.1000 7.8243 7.8243 11.0458 11.0458 11.3242 11.3242 11.3650 11.3650 11.5790 11.5790 14.3501 14.3501 k =-0.4410 0.3879 0.5751 ( 3214 PWs) bands (ev): 2.3372 2.3372 2.3633 2.3633 2.4758 2.4758 2.5009 2.5009 3.0918 3.0918 4.4174 4.4174 4.5033 4.5033 4.8582 4.8582 5.0907 5.0907 5.1319 5.1319 5.2353 5.2353 5.4819 5.4819 5.9061 5.9061 5.9672 5.9672 6.1032 6.1032 7.7346 7.7346 11.1611 11.1611 11.4509 11.4509 11.4920 11.4920 11.7001 11.7001 14.1837 14.1837 k =-0.4484 0.3750 0.5751 ( 3214 PWs) bands (ev): 2.3194 2.3194 2.3401 2.3401 2.4604 2.4604 2.4855 2.4855 3.2253 3.2253 4.4110 4.4110 4.4968 4.4968 4.8510 4.8510 5.0991 5.0991 5.1292 5.1292 5.1584 5.1584 5.4857 5.4857 5.9034 5.9034 5.9707 5.9707 6.1063 6.1063 7.6568 7.6568 11.2720 11.2720 11.5746 11.5746 11.6161 11.6161 11.8229 11.8229 14.0210 14.0210 k =-0.4558 0.3620 0.5751 ( 3206 PWs) bands (ev): 2.3038 2.3038 2.3199 2.3199 2.4471 2.4471 2.4720 2.4720 3.3566 3.3566 4.4058 4.4058 4.4912 4.4912 4.8447 4.8447 5.0746 5.0746 5.1065 5.1065 5.1269 5.1269 5.4890 5.4890 5.9009 5.9009 5.9738 5.9738 6.1090 6.1090 7.5907 7.5907 11.3766 11.3766 11.6936 11.6936 11.7356 11.7356 11.9466 11.9466 13.8625 13.8625 k =-0.4631 0.3490 0.5751 ( 3202 PWs) bands (ev): 2.2907 2.2907 2.3029 2.3029 2.4357 2.4357 2.4606 2.4606 3.4843 3.4843 4.4016 4.4016 4.4864 4.4864 4.8395 4.8395 4.9858 4.9858 5.1126 5.1126 5.1249 5.1249 5.4918 5.4918 5.8988 5.8988 5.9765 5.9765 6.1114 6.1114 7.5360 7.5360 11.4728 11.4728 11.8055 11.8055 11.8483 11.8483 12.0702 12.0702 13.7093 13.7093 k =-0.4705 0.3361 0.5751 ( 3210 PWs) bands (ev): 2.2800 2.2800 2.2889 2.2889 2.4264 2.4264 2.4513 2.4513 3.6057 3.6057 4.3985 4.3985 4.4824 4.4824 4.8351 4.8351 4.8946 4.8946 5.1177 5.1177 5.1233 5.1233 5.4941 5.4941 5.8971 5.8971 5.9787 5.9787 6.1134 6.1134 7.4921 7.4921 11.5579 11.5579 11.9074 11.9074 11.9510 11.9510 12.1921 12.1921 13.5633 13.5633 k =-0.4779 0.3231 0.5751 ( 3218 PWs) bands (ev): 2.2716 2.2716 2.2781 2.2781 2.4192 2.4192 2.4440 2.4440 3.7171 3.7171 4.3969 4.3969 4.4793 4.4793 4.8054 4.8054 4.8316 4.8316 5.1215 5.1215 5.1221 5.1221 5.4959 5.4959 5.8957 5.8957 5.9804 5.9804 6.1148 6.1148 7.4586 7.4586 11.6288 11.6288 11.9951 11.9951 12.0396 12.0396 12.3088 12.3088 13.4277 13.4277 k =-0.4853 0.3101 0.5751 ( 3218 PWs) bands (ev): 2.2656 2.2656 2.2703 2.2703 2.4140 2.4140 2.4388 2.4388 3.8114 3.8114 4.3970 4.3970 4.4771 4.4771 4.7253 4.7253 4.8292 4.8292 5.1211 5.1211 5.1245 5.1245 5.4972 5.4972 5.8948 5.8948 5.9816 5.9816 6.1160 6.1160 7.4352 7.4352 11.6825 11.6825 12.0637 12.0637 12.1090 12.1090 12.4134 12.4134 13.3096 13.3096 k =-0.4926 0.2972 0.5751 ( 3226 PWs) bands (ev): 2.2620 2.2620 2.2656 2.2656 2.4109 2.4109 2.4357 2.4357 3.8775 3.8775 4.3985 4.3985 4.4758 4.4758 4.6661 4.6661 4.8277 4.8277 5.1205 5.1205 5.1262 5.1262 5.4980 5.4980 5.8941 5.8941 5.9823 5.9823 6.1166 6.1166 7.4212 7.4212 11.7161 11.7161 12.1078 12.1078 12.1537 12.1537 12.4922 12.4922 13.2226 13.2226 k =-0.5000 0.2842 0.5751 ( 3226 PWs) bands (ev): 2.2608 2.2608 2.2641 2.2641 2.4098 2.4098 2.4346 2.4346 3.9019 3.9019 4.3995 4.3995 4.4754 4.4754 4.6435 4.6435 4.8272 4.8272 5.1203 5.1203 5.1267 5.1267 5.4982 5.4982 5.8939 5.8939 5.9825 5.9825 6.1168 6.1168 7.4166 7.4166 11.7275 11.7275 12.1231 12.1231 12.1692 12.1692 12.5231 12.5231 13.1891 13.1891 k = 0.0000 0.0000 0.5751 ( 3178 PWs) bands (ev): 0.3667 0.3667 0.5666 0.5666 3.9244 3.9244 4.2548 4.2548 4.4635 4.4635 4.7004 4.7004 4.8691 4.8691 5.0543 5.0543 5.3694 5.3694 5.6101 5.6101 5.9824 5.9824 6.0987 6.0987 6.3765 6.3765 6.4241 6.4241 7.7482 7.7482 7.9077 7.9077 8.2047 8.2047 8.5493 8.5493 9.9654 9.9654 10.4254 10.4254 13.8159 13.8159 k = 0.0076 0.0133 0.5751 ( 3186 PWs) bands (ev): 0.3682 0.3682 0.5679 0.5679 3.9224 3.9224 4.2557 4.2557 4.4639 4.4639 4.7008 4.7008 4.8642 4.8642 5.0545 5.0545 5.3686 5.3686 5.6093 5.6093 5.9809 5.9809 6.0971 6.0971 6.3702 6.3702 6.4144 6.4144 7.7514 7.7514 7.9132 7.9132 8.2160 8.2160 8.5621 8.5621 9.9665 9.9665 10.4263 10.4263 13.7758 13.7758 k = 0.0152 0.0267 0.5751 ( 3190 PWs) bands (ev): 0.3726 0.3726 0.5718 0.5718 3.9165 3.9165 4.2583 4.2583 4.4650 4.4650 4.7019 4.7019 4.8495 4.8495 5.0553 5.0553 5.3664 5.3664 5.6069 5.6069 5.9765 5.9765 6.0925 6.0925 6.3508 6.3508 6.3873 6.3873 7.7609 7.7609 7.9282 7.9282 8.2505 8.2505 8.5997 8.5997 9.9695 9.9695 10.4289 10.4289 13.6774 13.6774 k = 0.0227 0.0400 0.5751 ( 3186 PWs) bands (ev): 0.3801 0.3801 0.5783 0.5783 3.9065 3.9065 4.2626 4.2626 4.4669 4.4669 4.7039 4.7039 4.8251 4.8251 5.0567 5.0567 5.3629 5.3629 5.6030 5.6030 5.9692 5.9692 6.0850 6.0850 6.3159 6.3159 6.3498 6.3498 7.7766 7.7766 7.9490 7.9490 8.3085 8.3085 8.6605 8.6605 9.9746 9.9746 10.4333 10.4333 13.5518 13.5518 k = 0.0303 0.0533 0.5751 ( 3186 PWs) bands (ev): 0.3904 0.3904 0.5874 0.5874 3.8924 3.8924 4.2688 4.2688 4.4691 4.4691 4.7066 4.7066 4.7909 4.7909 5.0586 5.0586 5.3581 5.3581 5.5978 5.5978 5.9589 5.9589 6.0751 6.0751 6.2634 6.2634 6.3106 6.3106 7.7983 7.7983 7.9724 7.9724 8.3893 8.3893 8.7423 8.7423 9.9818 9.9818 10.4394 10.4394 13.4149 13.4149 k = 0.0379 0.0666 0.5751 ( 3184 PWs) bands (ev): 0.4038 0.4038 0.5992 0.5992 3.8740 3.8740 4.2765 4.2765 4.4714 4.4714 4.7100 4.7100 4.7475 4.7475 5.0613 5.0613 5.3522 5.3522 5.5916 5.5916 5.9456 5.9456 6.0630 6.0630 6.1985 6.1985 6.2706 6.2706 7.8257 7.8257 7.9969 7.9969 8.4900 8.4900 8.8423 8.8423 9.9911 9.9911 10.4473 10.4473 13.2740 13.2740 k = 0.0455 0.0800 0.5751 ( 3180 PWs) bands (ev): 0.4201 0.4201 0.6135 0.6135 3.8512 3.8512 4.2861 4.2861 4.4731 4.4731 4.6956 4.6956 4.7145 4.7145 5.0643 5.0643 5.3455 5.3455 5.5844 5.5844 5.9293 5.9293 6.0492 6.0492 6.1274 6.1274 6.2292 6.2292 7.8585 7.8585 8.0226 8.0226 8.6072 8.6072 8.9579 8.9579 10.0024 10.0024 10.4570 10.4570 13.1321 13.1321 k = 0.0530 0.0933 0.5751 ( 3188 PWs) bands (ev): 0.4393 0.4393 0.6304 0.6304 3.8236 3.8236 4.2973 4.2973 4.4717 4.4717 4.6385 4.6385 4.7193 4.7193 5.0679 5.0679 5.3379 5.3379 5.5765 5.5765 5.9098 5.9098 6.0339 6.0339 6.0541 6.0541 6.1871 6.1871 7.8963 7.8963 8.0499 8.0499 8.7374 8.7374 9.0867 9.0867 10.0159 10.0159 10.4684 10.4684 12.9910 12.9910 k = 0.0606 0.1066 0.5751 ( 3186 PWs) bands (ev): 0.4615 0.4615 0.6499 0.6499 3.7911 3.7911 4.3102 4.3102 4.4595 4.4595 4.5843 4.5843 4.7250 4.7250 5.0720 5.0720 5.3296 5.3296 5.5681 5.5681 5.8875 5.8875 5.9806 5.9806 6.0181 6.0181 6.1450 6.1450 7.9387 7.9387 8.0790 8.0790 8.8779 8.8779 9.2266 9.2266 10.0317 10.0317 10.4816 10.4816 12.8520 12.8520 k = 0.0682 0.1200 0.5751 ( 3184 PWs) bands (ev): 0.4866 0.4866 0.6720 0.6720 3.7537 3.7537 4.3246 4.3246 4.4191 4.4191 4.5515 4.5515 4.7314 4.7314 5.0766 5.0766 5.3208 5.3208 5.5591 5.5591 5.8626 5.8626 5.9099 5.9099 6.0011 6.0011 6.1037 6.1037 7.9855 7.9855 8.1105 8.1105 9.0263 9.0263 9.3756 9.3756 10.0497 10.0497 10.4965 10.4965 12.7157 12.7157 k = 0.0758 0.1333 0.5751 ( 3184 PWs) bands (ev): 0.5147 0.5147 0.6967 0.6967 3.7110 3.7110 4.3407 4.3407 4.3479 4.3479 4.5433 4.5433 4.7385 4.7385 5.0817 5.0817 5.3113 5.3113 5.5497 5.5497 5.8353 5.8353 5.8427 5.8427 5.9834 5.9834 6.0632 6.0632 8.0363 8.0363 8.1444 8.1444 9.1807 9.1807 9.5320 9.5320 10.0704 10.0704 10.5132 10.5132 12.5830 12.5830 k = 0.0833 0.1466 0.5751 ( 3184 PWs) bands (ev): 0.5457 0.5457 0.7239 0.7239 3.6632 3.6632 4.2602 4.2602 4.3585 4.3585 4.5464 4.5464 4.7463 4.7463 5.0874 5.0874 5.3013 5.3013 5.5398 5.5398 5.7801 5.7801 5.8059 5.8059 5.9652 5.9652 6.0239 6.0239 8.0906 8.0906 8.1810 8.1810 9.3393 9.3393 9.6936 9.6936 10.0942 10.0942 10.5316 10.5316 12.4547 12.4547 k = 0.0909 0.1599 0.5751 ( 3200 PWs) bands (ev): 0.5796 0.5796 0.7537 0.7537 3.6101 3.6101 4.1639 4.1639 4.3777 4.3777 4.5541 4.5541 4.7547 4.7547 5.0934 5.0934 5.2908 5.2908 5.5295 5.5295 5.7229 5.7229 5.7747 5.7747 5.9463 5.9463 5.9854 5.9854 8.1482 8.1482 8.2205 8.2205 9.5006 9.5006 9.8576 9.8576 10.1231 10.1231 10.5519 10.5519 12.3318 12.3318 k = 0.0985 0.1733 0.5751 ( 3196 PWs) bands (ev): 0.6164 0.6164 0.7860 0.7860 3.5522 3.5522 4.0620 4.0620 4.3984 4.3984 4.5644 4.5644 4.7639 4.7639 5.1000 5.1000 5.2798 5.2798 5.5187 5.5187 5.6715 5.6715 5.7422 5.7422 5.9271 5.9271 5.9481 5.9481 8.2083 8.2083 8.2633 8.2633 9.6625 9.6625 10.0142 10.0142 10.1656 10.1656 10.5739 10.5739 12.2155 12.2155 k = 0.1061 0.1866 0.5751 ( 3198 PWs) bands (ev): 0.6561 0.6561 0.8208 0.8208 3.4894 3.4894 3.9560 3.9560 4.4204 4.4204 4.5765 4.5765 4.7736 4.7736 5.1069 5.1069 5.2683 5.2683 5.5072 5.5072 5.6261 5.6261 5.7084 5.7084 5.9073 5.9073 5.9114 5.9114 8.2697 8.2697 8.3105 8.3105 9.8228 9.8228 10.1220 10.1220 10.2618 10.2618 10.5977 10.5977 12.1078 12.1078 k = 0.1136 0.1999 0.5751 ( 3186 PWs) bands (ev): 0.6987 0.6987 0.8582 0.8582 3.4223 3.4223 3.8471 3.8471 4.4440 4.4440 4.5901 4.5901 4.7840 4.7840 5.1143 5.1143 5.2565 5.2565 5.4952 5.4952 5.5867 5.5867 5.6739 5.6739 5.8754 5.8754 5.8874 5.8874 8.3300 8.3300 8.3643 8.3643 9.9784 9.9784 10.1728 10.1728 10.4189 10.4189 10.6232 10.6232 12.0113 12.0113 k = 0.1212 0.2132 0.5751 ( 3186 PWs) bands (ev): 0.7442 0.7442 0.8981 0.8981 3.3512 3.3512 3.7363 3.7363 4.4688 4.4688 4.6048 4.6048 4.7949 4.7949 5.1221 5.1221 5.2444 5.2444 5.4823 5.4823 5.5530 5.5530 5.6386 5.6386 5.8400 5.8400 5.8670 5.8670 8.3866 8.3866 8.4269 8.4269 10.1250 10.1250 10.2110 10.2110 10.5909 10.5909 10.6506 10.6506 11.9297 11.9297 k = 0.1288 0.2266 0.5751 ( 3178 PWs) bands (ev): 0.7925 0.7925 0.9404 0.9404 3.2765 3.2765 3.6240 3.6240 4.4949 4.4949 4.6207 4.6207 4.8065 4.8065 5.1302 5.1302 5.2322 5.2322 5.4688 5.4688 5.5246 5.5246 5.6029 5.6029 5.8051 5.8051 5.8463 5.8463 8.4415 8.4415 8.4965 8.4965 10.2467 10.2467 10.2577 10.2577 10.6794 10.6794 10.7654 10.7654 11.8666 11.8666 k = 0.1364 0.2399 0.5751 ( 3172 PWs) bands (ev): 0.8436 0.8436 0.9852 0.9852 3.1987 3.1987 3.5110 3.5110 4.5219 4.5219 4.6375 4.6375 4.8186 4.8186 5.1384 5.1384 5.2201 5.2201 5.4549 5.4549 5.5007 5.5007 5.5670 5.5670 5.7709 5.7709 5.8255 5.8255 8.4970 8.4970 8.5703 8.5703 10.2849 10.2849 10.3662 10.3662 10.7101 10.7101 10.9370 10.9370 11.7657 11.7657 k = 0.1439 0.2532 0.5751 ( 3180 PWs) bands (ev): 0.8975 0.8975 1.0325 1.0325 3.1182 3.1182 3.3977 3.3977 4.5502 4.5502 4.6553 4.6553 4.8312 4.8312 5.1466 5.1466 5.2083 5.2083 5.4412 5.4412 5.4799 5.4799 5.5308 5.5308 5.7372 5.7372 5.8044 5.8044 8.5541 8.5541 8.6473 8.6473 10.3239 10.3239 10.4442 10.4442 10.7425 10.7425 11.1024 11.1024 11.6337 11.6337 k = 0.1515 0.2666 0.5751 ( 3180 PWs) bands (ev): 0.9543 0.9543 1.0822 1.0822 3.0357 3.0357 3.2845 3.2845 4.5794 4.5794 4.6739 4.6739 4.8444 4.8444 5.1541 5.1541 5.1975 5.1975 5.4282 5.4282 5.4612 5.4612 5.4948 5.4948 5.7044 5.7044 5.7833 5.7833 8.6133 8.6133 8.7270 8.7270 10.3648 10.3648 10.4855 10.4855 10.7765 10.7765 11.2572 11.2572 11.5024 11.5024 k = 0.1591 0.2799 0.5751 ( 3184 PWs) bands (ev): 1.0138 1.0138 1.1343 1.1343 2.9515 2.9515 3.1717 3.1717 4.6094 4.6094 4.6933 4.6933 4.8581 4.8581 5.1591 5.1591 5.1896 5.1896 5.4162 5.4162 5.4435 5.4435 5.4591 5.4591 5.6727 5.6727 5.7622 5.7622 8.6746 8.6746 8.8092 8.8092 10.4074 10.4074 10.4901 10.4901 10.8121 10.8121 11.3709 11.3709 11.3980 11.3980 k = 0.1667 0.2932 0.5751 ( 3184 PWs) bands (ev): 1.0761 1.0761 1.1887 1.1887 2.8661 2.8661 3.0596 3.0596 4.6400 4.6400 4.7137 4.7137 4.8723 4.8723 5.1572 5.1572 5.1889 5.1889 5.4049 5.4049 5.4234 5.4234 5.4268 5.4268 5.6428 5.6428 5.7413 5.7413 8.7381 8.7381 8.8936 8.8936 10.4512 10.4512 10.4647 10.4647 10.8490 10.8490 11.2438 11.2438 11.5146 11.5146 k = 0.1742 0.3065 0.5751 ( 3214 PWs) bands (ev): 1.1412 1.1412 1.2455 1.2455 2.7799 2.7799 2.9485 2.9485 4.6710 4.6710 4.7345 4.7345 4.8870 4.8870 5.1489 5.1489 5.1947 5.1947 5.3884 5.3884 5.3928 5.3928 5.4108 5.4108 5.6148 5.6148 5.7203 5.7203 8.8038 8.8038 8.9802 8.9802 10.4142 10.4142 10.4993 10.4993 10.8873 10.8873 11.1172 11.1172 11.6056 11.6056 k = 0.1818 0.3199 0.5751 ( 3210 PWs) bands (ev): 1.2089 1.2089 1.3046 1.3046 2.6933 2.6933 2.8387 2.8387 4.7025 4.7025 4.7561 4.7561 4.9024 4.9024 5.1382 5.1382 5.2030 5.2030 5.3547 5.3547 5.3766 5.3766 5.3987 5.3987 5.5897 5.5897 5.6999 5.6999 8.8717 8.8717 9.0689 9.0689 10.3495 10.3495 10.5480 10.5480 10.9265 10.9265 10.9924 10.9924 11.6667 11.6667 k = 0.1894 0.3332 0.5751 ( 3204 PWs) bands (ev): 1.2793 1.2793 1.3660 1.3660 2.6065 2.6065 2.7302 2.7302 4.7339 4.7339 4.7782 4.7782 4.9186 4.9186 5.1267 5.1267 5.2119 5.2119 5.3222 5.3222 5.3562 5.3562 5.3898 5.3898 5.5682 5.5682 5.6799 5.6799 8.9417 8.9417 9.1597 9.1597 10.2746 10.2746 10.5987 10.5987 10.8693 10.8693 10.9663 10.9663 11.6986 11.6986 k = 0.1970 0.3465 0.5751 ( 3200 PWs) bands (ev): 1.3524 1.3524 1.4296 1.4296 2.5200 2.5200 2.6233 2.6233 4.7650 4.7650 4.8006 4.8006 4.9355 4.9355 5.1150 5.1150 5.2195 5.2195 5.2925 5.2925 5.3325 5.3325 5.3822 5.3822 5.5509 5.5509 5.6603 5.6603 9.0139 9.0139 9.2525 9.2525 10.1933 10.1933 10.6514 10.6514 10.7481 10.7481 11.0062 11.0062 11.7044 11.7044 k = 0.2045 0.3599 0.5751 ( 3200 PWs) bands (ev): 1.4281 1.4281 1.4953 1.4953 2.4339 2.4339 2.5180 2.5180 4.7951 4.7951 4.8230 4.8230 4.9533 4.9533 5.1034 5.1034 5.2212 5.2212 5.2701 5.2701 5.3065 5.3065 5.3746 5.3746 5.5382 5.5382 5.6413 5.6413 9.0881 9.0881 9.3473 9.3473 10.1080 10.1080 10.6285 10.6285 10.7061 10.7061 11.0450 11.0450 11.6657 11.6657 k = 0.2121 0.3732 0.5751 ( 3200 PWs) bands (ev): 1.5064 1.5064 1.5632 1.5632 2.3485 2.3485 2.4146 2.4146 4.8238 4.8238 4.8451 4.8451 4.9722 4.9722 5.0921 5.0921 5.2083 5.2083 5.2642 5.2642 5.2785 5.2785 5.3664 5.3664 5.5303 5.5303 5.6231 5.6231 9.1643 9.1643 9.4441 9.4441 10.0206 10.0206 10.5110 10.5110 10.7622 10.7622 11.0807 11.0807 11.5947 11.5947 k = 0.2197 0.3865 0.5751 ( 3204 PWs) bands (ev): 1.5872 1.5872 1.6332 1.6332 2.2640 2.2640 2.3132 2.3132 4.8501 4.8501 4.8661 4.8661 4.9920 4.9920 5.0815 5.0815 5.1860 5.1860 5.2493 5.2493 5.2702 5.2702 5.3574 5.3574 5.5270 5.5270 5.6057 5.6057 9.2424 9.2424 9.5428 9.5428 9.9322 9.9322 10.3953 10.3953 10.8198 10.8198 11.1100 11.1100 11.5322 11.5322 k = 0.2273 0.3998 0.5751 ( 3200 PWs) bands (ev): 1.6705 1.6705 1.7053 1.7053 2.1805 2.1805 2.2138 2.2138 4.8733 4.8733 4.8850 4.8850 5.0125 5.0125 5.0724 5.0724 5.1637 5.1637 5.2197 5.2197 5.2799 5.2799 5.3476 5.3476 5.5278 5.5278 5.5893 5.5893 9.3225 9.3225 9.6434 9.6434 9.8436 9.8436 10.2814 10.2814 10.8783 10.8783 11.1266 11.1266 11.4857 11.4857 k = 0.2348 0.4132 0.5751 ( 3196 PWs) bands (ev): 1.7562 1.7562 1.7794 1.7794 2.0981 2.0981 2.1168 2.1168 4.8922 4.8922 4.9002 4.9002 5.0321 5.0321 5.0654 5.0654 5.1461 5.1461 5.1908 5.1908 5.2907 5.2907 5.3371 5.3371 5.5322 5.5322 5.5743 5.5743 9.4043 9.4043 9.7428 9.7428 9.7585 9.7585 10.1694 10.1694 10.9368 10.9368 11.1231 11.1231 11.4629 11.4629 k = 0.2424 0.4265 0.5751 ( 3192 PWs) bands (ev): 1.8438 1.8438 1.8558 1.8558 2.0155 2.0155 2.0235 2.0235 4.9055 4.9055 4.9096 4.9096 5.0477 5.0477 5.0610 5.0610 5.1384 5.1384 5.1646 5.1646 5.3020 5.3020 5.3261 5.3261 5.5396 5.5396 5.5606 5.5606 9.4878 9.4878 9.6673 9.6673 9.8509 9.8509 10.0593 10.0593 10.9939 10.9939 11.0967 11.0967 11.4660 11.4660 k = 0.2500 0.4398 0.5751 ( 3192 PWs) bands (ev): 1.9266 1.9266 1.9297 1.9297 1.9380 1.9380 1.9403 1.9403 4.9113 4.9113 4.9119 4.9119 5.0565 5.0565 5.0566 5.0566 5.1448 5.1448 5.1456 5.1456 5.3134 5.3134 5.3148 5.3148 5.5487 5.5487 5.5495 5.5495 9.5728 9.5728 9.5810 9.5810 9.9510 9.9510 9.9573 9.9573 11.0467 11.0467 11.0531 11.0531 11.4827 11.4827 Writing output data file Al2Cu.save init_run : 0.21s CPU 0.38s WALL ( 1 calls) electrons : 140.03s CPU 141.94s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 140.02s CPU 141.94s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.08s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 337 calls) cegterg : 123.73s CPU 125.22s WALL ( 523 calls) Called by sum_band: Called by *egterg: h_psi : 79.00s CPU 80.43s WALL ( 8760 calls) s_psi : 6.29s CPU 6.30s WALL ( 8760 calls) g_psi : 0.15s CPU 0.15s WALL ( 7900 calls) cdiaghg : 41.45s CPU 41.72s WALL ( 8237 calls) cegterg:over : 3.50s CPU 3.49s WALL ( 7900 calls) cegterg:upda : 3.06s CPU 2.93s WALL ( 7900 calls) cegterg:last : 1.37s CPU 1.47s WALL ( 1197 calls) cdiaghg:chol : 2.08s CPU 2.27s WALL ( 8237 calls) cdiaghg:inve : 1.14s CPU 1.26s WALL ( 8237 calls) cdiaghg:para : 2.18s CPU 2.37s WALL ( 16474 calls) Called by h_psi: h_psi:vloc : 65.77s CPU 67.47s WALL ( 8760 calls) h_psi:vnl : 13.10s CPU 12.82s WALL ( 8760 calls) add_vuspsi : 7.56s CPU 7.34s WALL ( 8760 calls) General routines calbec : 5.51s CPU 5.46s WALL ( 8760 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 62.50s CPU 63.88s WALL ( 667736 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.11s CPU 0.15s WALL ( 674 calls) Parallel routines fft_scatter : 19.23s CPU 19.57s WALL ( 667759 calls) PWSCF : 2m32.61s CPU 3m 2.25s WALL This run was terminated on: 18:35:28 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. 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