Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:40: 2 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: ./ZrAl3.save/ 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 77 77 22 1235 1235 195 Max 78 78 23 1237 1237 197 Sum 2773 2773 799 44489 44489 7031 bravais-lattice index = 14 lattice parameter (alat) = 17.1822 a.u. unit-cell volume = 932.7250 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 17.182247 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.903267 celldm(5)= -0.903267 celldm(6)= 0.806534 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.806534 0.591188 0.000000 ) a(3) = ( -0.903267 -0.295594 0.311020 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.364258 1.607615 ) b(2) = ( 0.000000 1.691508 1.607615 ) b(3) = ( 0.000000 0.000000 3.215231 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Al 3.00 26.98150 Al( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 330 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030303 k( 2) = ( 0.0000000 0.0000000 0.0287074), wk = 0.0030303 k( 3) = ( 0.0000000 0.0000000 0.0574148), wk = 0.0030303 k( 4) = ( 0.0000000 0.0000000 0.0861222), wk = 0.0030303 k( 5) = ( 0.0000000 0.0000000 0.1148297), wk = 0.0030303 k( 6) = ( 0.0000000 0.0000000 0.1435371), wk = 0.0030303 k( 7) = ( 0.0000000 0.0000000 0.1722445), wk = 0.0030303 k( 8) = ( 0.0000000 0.0000000 0.2009519), wk = 0.0030303 k( 9) = ( 0.0000000 0.0000000 0.2296593), wk = 0.0030303 k( 10) = ( 0.0000000 0.0000000 0.2583667), wk = 0.0030303 k( 11) = ( 0.0000000 0.0000000 0.2870742), wk = 0.0030303 k( 12) = ( 0.0000000 0.0000000 0.3157816), wk = 0.0030303 k( 13) = ( 0.0000000 0.0000000 0.3444890), wk = 0.0030303 k( 14) = ( 0.0000000 0.0000000 0.3731964), wk = 0.0030303 k( 15) = ( 0.0000000 0.0000000 0.4019038), wk = 0.0030303 k( 16) = ( 0.0000000 0.0000000 0.4306112), wk = 0.0030303 k( 17) = ( 0.0000000 0.0000000 0.4593187), wk = 0.0030303 k( 18) = ( 0.0000000 0.0000000 0.4880261), wk = 0.0030303 k( 19) = ( 0.0000000 0.0000000 0.5167335), wk = 0.0030303 k( 20) = ( 0.0000000 0.0000000 0.5454409), wk = 0.0030303 k( 21) = ( 0.0000000 0.0000000 0.5741483), wk = 0.0030303 k( 22) = ( 0.0000000 0.0000000 0.6028557), wk = 0.0030303 k( 23) = ( 0.0000000 0.0000000 0.6315632), wk = 0.0030303 k( 24) = ( 0.0000000 0.0000000 0.6602706), wk = 0.0030303 k( 25) = ( 0.0000000 0.0000000 0.6889780), wk = 0.0030303 k( 26) = ( 0.0000000 0.0000000 0.7176854), wk = 0.0030303 k( 27) = ( 0.0000000 0.0000000 0.7463928), wk = 0.0030303 k( 28) = ( 0.0000000 0.0000000 0.7751003), wk = 0.0030303 k( 29) = ( 0.0000000 0.0000000 0.8038077), wk = 0.0030303 k( 30) = ( 0.0000000 0.0000000 0.8325151), wk = 0.0030303 k( 31) = ( 0.0000000 0.0000000 0.8612225), wk = 0.0030303 k( 32) = ( 0.0000000 0.0000000 0.8899299), wk = 0.0030303 k( 33) = ( 0.0000000 0.0000000 0.9186373), wk = 0.0030303 k( 34) = ( 0.0000000 0.0000000 0.9473448), wk = 0.0030303 k( 35) = ( 0.0000000 0.0000000 0.9760522), wk = 0.0030303 k( 36) = ( 0.0000000 0.0000000 1.0047596), wk = 0.0030303 k( 37) = ( 0.0000000 0.0000000 1.0334670), wk = 0.0030303 k( 38) = ( 0.0000000 0.0000000 1.0621744), wk = 0.0030303 k( 39) = ( 0.0000000 0.0000000 1.0908818), wk = 0.0030303 k( 40) = ( 0.0000000 0.0000000 1.1195893), wk = 0.0030303 k( 41) = ( 0.0000000 0.0000000 1.1482967), wk = 0.0030303 k( 42) = ( 0.0000000 0.0000000 1.1770041), wk = 0.0030303 k( 43) = ( 0.0000000 0.0000000 1.2057115), wk = 0.0030303 k( 44) = ( 0.0000000 0.0000000 1.2344189), wk = 0.0030303 k( 45) = ( 0.0000000 0.0000000 1.2631263), wk = 0.0030303 k( 46) = ( 0.0000000 0.0000000 1.2918337), wk = 0.0030303 k( 47) = ( 0.0000000 0.0000000 1.3205412), wk = 0.0030303 k( 48) = ( 0.0000000 0.0000000 1.3492486), wk = 0.0030303 k( 49) = ( 0.0000000 0.0000000 1.3779560), wk = 0.0030303 k( 50) = ( 0.0000000 0.0000000 1.4066634), wk = 0.0030303 k( 51) = ( 0.0000000 0.0000000 1.4353708), wk = 0.0030303 k( 52) = ( 0.0000000 0.0000000 1.4640782), wk = 0.0030303 k( 53) = ( 0.0000000 0.0000000 1.4927856), wk = 0.0030303 k( 54) = ( 0.0000000 0.0000000 1.5214931), wk = 0.0030303 k( 55) = ( 0.0000000 0.0000000 1.5502005), wk = 0.0030303 k( 56) = ( 0.0000000 0.0000000 1.5789079), wk = 0.0030303 k( 57) = ( 0.0000000 0.0000000 1.6076153), wk = 0.0030303 k( 58) = ( 0.0000000 0.0000000 1.6076153), wk = 0.0030303 k( 59) = ( -0.0089244 0.0272709 1.6076153), wk = 0.0030303 k( 60) = ( -0.0178488 0.0545417 1.6076153), wk = 0.0030303 k( 61) = ( -0.0267732 0.0818125 1.6076153), wk = 0.0030303 k( 62) = ( -0.0267732 0.0818125 1.6076153), wk = 0.0030303 k( 63) = ( -0.0329998 0.1008398 1.5875951), wk = 0.0030303 k( 64) = ( -0.0392265 0.1198670 1.5675750), wk = 0.0030303 k( 65) = ( -0.0454532 0.1388943 1.5475548), wk = 0.0030303 k( 66) = ( -0.0516798 0.1579215 1.5275346), wk = 0.0030303 k( 67) = ( -0.0579065 0.1769488 1.5075145), wk = 0.0030303 k( 68) = ( -0.0641332 0.1959760 1.4874943), wk = 0.0030303 k( 69) = ( -0.0703599 0.2150033 1.4674741), wk = 0.0030303 k( 70) = ( -0.0765865 0.2340305 1.4474539), wk = 0.0030303 k( 71) = ( -0.0828132 0.2530577 1.4274337), wk = 0.0030303 k( 72) = ( -0.0890399 0.2720850 1.4074136), wk = 0.0030303 k( 73) = ( -0.0952665 0.2911122 1.3873934), wk = 0.0030303 k( 74) = ( -0.1014932 0.3101395 1.3673732), wk = 0.0030303 k( 75) = ( -0.1077199 0.3291667 1.3473530), wk = 0.0030303 k( 76) = ( -0.1139465 0.3481940 1.3273329), wk = 0.0030303 k( 77) = ( -0.1201732 0.3672212 1.3073127), wk = 0.0030303 k( 78) = ( -0.1263999 0.3862485 1.2872925), wk = 0.0030303 k( 79) = ( -0.1326265 0.4052757 1.2672723), wk = 0.0030303 k( 80) = ( -0.1388532 0.4243029 1.2472521), wk = 0.0030303 k( 81) = ( -0.1450799 0.4433302 1.2272320), wk = 0.0030303 k( 82) = ( -0.1513065 0.4623574 1.2072118), wk = 0.0030303 k( 83) = ( -0.1575332 0.4813847 1.1871916), wk = 0.0030303 k( 84) = ( -0.1637599 0.5004119 1.1671714), wk = 0.0030303 k( 85) = ( -0.1699865 0.5194392 1.1471513), wk = 0.0030303 k( 86) = ( -0.1762132 0.5384664 1.1271311), wk = 0.0030303 k( 87) = ( -0.1824399 0.5574937 1.1071109), wk = 0.0030303 k( 88) = ( -0.1886666 0.5765209 1.0870907), wk = 0.0030303 k( 89) = ( -0.1948932 0.5955482 1.0670706), wk = 0.0030303 k( 90) = ( -0.2011199 0.6145754 1.0470504), wk = 0.0030303 k( 91) = ( -0.2073466 0.6336026 1.0270302), wk = 0.0030303 k( 92) = ( -0.2135732 0.6526299 1.0070100), wk = 0.0030303 k( 93) = ( -0.2197999 0.6716571 0.9869898), wk = 0.0030303 k( 94) = ( -0.2260266 0.6906844 0.9669697), wk = 0.0030303 k( 95) = ( -0.2322532 0.7097116 0.9469495), wk = 0.0030303 k( 96) = ( -0.2384799 0.7287389 0.9269293), wk = 0.0030303 k( 97) = ( -0.2447066 0.7477661 0.9069091), wk = 0.0030303 k( 98) = ( -0.2509332 0.7667934 0.8868890), wk = 0.0030303 k( 99) = ( -0.2571599 0.7858206 0.8668688), wk = 0.0030303 k( 100) = ( -0.2633866 0.8048479 0.8468486), wk = 0.0030303 k( 101) = ( -0.2633866 0.8048479 0.8468486), wk = 0.0030303 k( 102) = ( -0.2571155 0.7856848 0.8266855), wk = 0.0030303 k( 103) = ( -0.2508444 0.7665218 0.8065225), wk = 0.0030303 k( 104) = ( -0.2445733 0.7473587 0.7863594), wk = 0.0030303 k( 105) = ( -0.2383021 0.7281957 0.7661964), wk = 0.0030303 k( 106) = ( -0.2320310 0.7090327 0.7460333), wk = 0.0030303 k( 107) = ( -0.2257599 0.6898696 0.7258702), wk = 0.0030303 k( 108) = ( -0.2194888 0.6707066 0.7057072), wk = 0.0030303 k( 109) = ( -0.2132177 0.6515435 0.6855441), wk = 0.0030303 k( 110) = ( -0.2069466 0.6323805 0.6653811), wk = 0.0030303 k( 111) = ( -0.2006755 0.6132174 0.6452180), wk = 0.0030303 k( 112) = ( -0.1944044 0.5940544 0.6250549), wk = 0.0030303 k( 113) = ( -0.1881333 0.5748913 0.6048919), wk = 0.0030303 k( 114) = ( -0.1818622 0.5557283 0.5847288), wk = 0.0030303 k( 115) = ( -0.1755910 0.5365652 0.5645657), wk = 0.0030303 k( 116) = ( -0.1693199 0.5174022 0.5444027), wk = 0.0030303 k( 117) = ( -0.1630488 0.4982392 0.5242396), wk = 0.0030303 k( 118) = ( -0.1567777 0.4790761 0.5040766), wk = 0.0030303 k( 119) = ( -0.1505066 0.4599131 0.4839135), wk = 0.0030303 k( 120) = ( -0.1442355 0.4407500 0.4637504), wk = 0.0030303 k( 121) = ( -0.1379644 0.4215870 0.4435874), wk = 0.0030303 k( 122) = ( -0.1316933 0.4024239 0.4234243), wk = 0.0030303 k( 123) = ( -0.1254222 0.3832609 0.4032612), wk = 0.0030303 k( 124) = ( -0.1191511 0.3640978 0.3830982), wk = 0.0030303 k( 125) = ( -0.1128800 0.3449348 0.3629351), wk = 0.0030303 k( 126) = ( -0.1066089 0.3257717 0.3427720), wk = 0.0030303 k( 127) = ( -0.1003378 0.3066087 0.3226090), wk = 0.0030303 k( 128) = ( -0.0940666 0.2874457 0.3024459), wk = 0.0030303 k( 129) = ( -0.0877955 0.2682826 0.2822829), wk = 0.0030303 k( 130) = ( -0.0815244 0.2491196 0.2621198), wk = 0.0030303 k( 131) = ( -0.0752533 0.2299565 0.2419567), wk = 0.0030303 k( 132) = ( -0.0689822 0.2107935 0.2217937), wk = 0.0030303 k( 133) = ( -0.0627111 0.1916304 0.2016306), wk = 0.0030303 k( 134) = ( -0.0564400 0.1724674 0.1814676), wk = 0.0030303 k( 135) = ( -0.0501689 0.1533043 0.1613045), wk = 0.0030303 k( 136) = ( -0.0438978 0.1341413 0.1411414), wk = 0.0030303 k( 137) = ( -0.0376266 0.1149783 0.1209784), wk = 0.0030303 k( 138) = ( -0.0313556 0.0958152 0.1008153), wk = 0.0030303 k( 139) = ( -0.0250844 0.0766522 0.0806523), wk = 0.0030303 k( 140) = ( -0.0188133 0.0574891 0.0604892), wk = 0.0030303 k( 141) = ( -0.0125422 0.0383261 0.0403261), wk = 0.0030303 k( 142) = ( -0.0062711 0.0191630 0.0201631), wk = 0.0030303 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030303 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030303 k( 145) = ( 0.0263158 0.0086118 -0.0000000), wk = 0.0030303 k( 146) = ( 0.0526316 0.0172237 -0.0000000), wk = 0.0030303 k( 147) = ( 0.0789474 0.0258355 0.0000000), wk = 0.0030303 k( 148) = ( 0.1052632 0.0344474 -0.0000000), wk = 0.0030303 k( 149) = ( 0.1315790 0.0430592 -0.0000000), wk = 0.0030303 k( 150) = ( 0.1578947 0.0516711 0.0000000), wk = 0.0030303 k( 151) = ( 0.1842105 0.0602829 0.0000000), wk = 0.0030303 k( 152) = ( 0.2105263 0.0688948 -0.0000000), wk = 0.0030303 k( 153) = ( 0.2368421 0.0775066 0.0000000), wk = 0.0030303 k( 154) = ( 0.2631579 0.0861185 -0.0000000), wk = 0.0030303 k( 155) = ( 0.2894737 0.0947303 0.0000000), wk = 0.0030303 k( 156) = ( 0.3157895 0.1033422 0.0000000), wk = 0.0030303 k( 157) = ( 0.3421053 0.1119540 -0.0000000), wk = 0.0030303 k( 158) = ( 0.3684211 0.1205658 -0.0000000), wk = 0.0030303 k( 159) = ( 0.3947368 0.1291777 0.0000000), wk = 0.0030303 k( 160) = ( 0.4210526 0.1377895 -0.0000000), wk = 0.0030303 k( 161) = ( 0.4473684 0.1464014 0.0000000), wk = 0.0030303 k( 162) = ( 0.4736842 0.1550132 0.0000000), wk = 0.0030303 k( 163) = ( 0.5000000 0.1636251 0.0000000), wk = 0.0030303 k( 164) = ( 0.5000000 0.1636251 0.0000000), wk = 0.0030303 k( 165) = ( 0.4937733 0.1826523 0.0200202), wk = 0.0030303 k( 166) = ( 0.4875467 0.2016796 0.0400404), wk = 0.0030303 k( 167) = ( 0.4813200 0.2207068 0.0600605), wk = 0.0030303 k( 168) = ( 0.4750933 0.2397341 0.0800807), wk = 0.0030303 k( 169) = ( 0.4688667 0.2587613 0.1001009), wk = 0.0030303 k( 170) = ( 0.4626400 0.2777885 0.1201210), wk = 0.0030303 k( 171) = ( 0.4564133 0.2968158 0.1401412), wk = 0.0030303 k( 172) = ( 0.4501867 0.3158430 0.1601614), wk = 0.0030303 k( 173) = ( 0.4439600 0.3348703 0.1801816), wk = 0.0030303 k( 174) = ( 0.4377333 0.3538975 0.2002018), wk = 0.0030303 k( 175) = ( 0.4315066 0.3729248 0.2202220), wk = 0.0030303 k( 176) = ( 0.4252800 0.3919520 0.2402421), wk = 0.0030303 k( 177) = ( 0.4190533 0.4109793 0.2602623), wk = 0.0030303 k( 178) = ( 0.4128266 0.4300065 0.2802825), wk = 0.0030303 k( 179) = ( 0.4066000 0.4490337 0.3003026), wk = 0.0030303 k( 180) = ( 0.4003733 0.4680610 0.3203228), wk = 0.0030303 k( 181) = ( 0.3941466 0.4870882 0.3403430), wk = 0.0030303 k( 182) = ( 0.3879200 0.5061155 0.3603632), wk = 0.0030303 k( 183) = ( 0.3816933 0.5251427 0.3803834), wk = 0.0030303 k( 184) = ( 0.3754666 0.5441700 0.4004035), wk = 0.0030303 k( 185) = ( 0.3692399 0.5631972 0.4204237), wk = 0.0030303 k( 186) = ( 0.3630133 0.5822245 0.4404439), wk = 0.0030303 k( 187) = ( 0.3567866 0.6012517 0.4604641), wk = 0.0030303 k( 188) = ( 0.3505600 0.6202790 0.4804842), wk = 0.0030303 k( 189) = ( 0.3443333 0.6393062 0.5005044), wk = 0.0030303 k( 190) = ( 0.3381066 0.6583335 0.5205246), wk = 0.0030303 k( 191) = ( 0.3318799 0.6773607 0.5405448), wk = 0.0030303 k( 192) = ( 0.3256533 0.6963880 0.5605650), wk = 0.0030303 k( 193) = ( 0.3194266 0.7154152 0.5805851), wk = 0.0030303 k( 194) = ( 0.3131999 0.7344424 0.6006053), wk = 0.0030303 k( 195) = ( 0.3069733 0.7534697 0.6206255), wk = 0.0030303 k( 196) = ( 0.3007466 0.7724969 0.6406456), wk = 0.0030303 k( 197) = ( 0.2945199 0.7915242 0.6606658), wk = 0.0030303 k( 198) = ( 0.2882933 0.8105514 0.6806860), wk = 0.0030303 k( 199) = ( 0.2820666 0.8295787 0.7007062), wk = 0.0030303 k( 200) = ( 0.2758399 0.8486059 0.7207264), wk = 0.0030303 k( 201) = ( 0.2696133 0.8676332 0.7407465), wk = 0.0030303 k( 202) = ( 0.2633866 0.8866604 0.7607667), wk = 0.0030303 k( 203) = ( 0.2633866 0.8866604 0.7607667), wk = 0.0030303 k( 204) = ( 0.2370479 0.8825698 0.7650708), wk = 0.0030303 k( 205) = ( 0.2107093 0.8784791 0.7693749), wk = 0.0030303 k( 206) = ( 0.1843706 0.8743885 0.7736790), wk = 0.0030303 k( 207) = ( 0.1580320 0.8702979 0.7779831), wk = 0.0030303 k( 208) = ( 0.1316933 0.8662073 0.7822872), wk = 0.0030303 k( 209) = ( 0.1053546 0.8621166 0.7865913), wk = 0.0030303 k( 210) = ( 0.0790160 0.8580260 0.7908954), wk = 0.0030303 k( 211) = ( 0.0526773 0.8539354 0.7951995), wk = 0.0030303 k( 212) = ( 0.0263387 0.8498448 0.7995036), wk = 0.0030303 k( 213) = ( 0.0000000 0.8457541 0.8038077), wk = 0.0030303 k( 214) = ( 0.0000000 0.8457541 0.8038077), wk = 0.0030303 k( 215) = ( 0.0062500 0.8266556 0.8239029), wk = 0.0030303 k( 216) = ( 0.0125000 0.8075571 0.8439980), wk = 0.0030303 k( 217) = ( 0.0187500 0.7884585 0.8640932), wk = 0.0030303 k( 218) = ( 0.0250000 0.7693600 0.8841884), wk = 0.0030303 k( 219) = ( 0.0312500 0.7502614 0.9042836), wk = 0.0030303 k( 220) = ( 0.0375000 0.7311629 0.9243788), wk = 0.0030303 k( 221) = ( 0.0437500 0.7120644 0.9444740), wk = 0.0030303 k( 222) = ( 0.0500000 0.6929658 0.9645692), wk = 0.0030303 k( 223) = ( 0.0562500 0.6738673 0.9846644), wk = 0.0030303 k( 224) = ( 0.0625000 0.6547687 1.0047596), wk = 0.0030303 k( 225) = ( 0.0687500 0.6356702 1.0248548), wk = 0.0030303 k( 226) = ( 0.0750000 0.6165717 1.0449500), wk = 0.0030303 k( 227) = ( 0.0812500 0.5974731 1.0650452), wk = 0.0030303 k( 228) = ( 0.0875000 0.5783746 1.0851403), wk = 0.0030303 k( 229) = ( 0.0937500 0.5592760 1.1052355), wk = 0.0030303 k( 230) = ( 0.1000000 0.5401775 1.1253307), wk = 0.0030303 k( 231) = ( 0.1062500 0.5210790 1.1454259), wk = 0.0030303 k( 232) = ( 0.1125000 0.5019804 1.1655211), wk = 0.0030303 k( 233) = ( 0.1187500 0.4828819 1.1856163), wk = 0.0030303 k( 234) = ( 0.1250000 0.4637833 1.2057115), wk = 0.0030303 k( 235) = ( 0.1312500 0.4446848 1.2258067), wk = 0.0030303 k( 236) = ( 0.1375000 0.4255863 1.2459019), wk = 0.0030303 k( 237) = ( 0.1437500 0.4064877 1.2659971), wk = 0.0030303 k( 238) = ( 0.1500000 0.3873892 1.2860923), wk = 0.0030303 k( 239) = ( 0.1562500 0.3682906 1.3061875), wk = 0.0030303 k( 240) = ( 0.1625000 0.3491921 1.3262826), wk = 0.0030303 k( 241) = ( 0.1687500 0.3300936 1.3463778), wk = 0.0030303 k( 242) = ( 0.1750000 0.3109950 1.3664730), wk = 0.0030303 k( 243) = ( 0.1812500 0.2918965 1.3865682), wk = 0.0030303 k( 244) = ( 0.1875000 0.2727979 1.4066634), wk = 0.0030303 k( 245) = ( 0.1937500 0.2536994 1.4267586), wk = 0.0030303 k( 246) = ( 0.2000000 0.2346009 1.4468538), wk = 0.0030303 k( 247) = ( 0.2062500 0.2155023 1.4669490), wk = 0.0030303 k( 248) = ( 0.2125000 0.1964038 1.4870442), wk = 0.0030303 k( 249) = ( 0.2187500 0.1773052 1.5071394), wk = 0.0030303 k( 250) = ( 0.2250000 0.1582067 1.5272346), wk = 0.0030303 k( 251) = ( 0.2312500 0.1391082 1.5473298), wk = 0.0030303 k( 252) = ( 0.2375000 0.1200096 1.5674249), wk = 0.0030303 k( 253) = ( 0.2437500 0.1009111 1.5875201), wk = 0.0030303 k( 254) = ( 0.2500000 0.0818125 1.6076153), wk = 0.0030303 k( 255) = ( 0.2500000 0.0818125 1.6076153), wk = 0.0030303 k( 256) = ( 0.2750000 0.0899938 1.5990071), wk = 0.0030303 k( 257) = ( 0.3000000 0.0981750 1.5903990), wk = 0.0030303 k( 258) = ( 0.3250000 0.1063563 1.5817908), wk = 0.0030303 k( 259) = ( 0.3500000 0.1145376 1.5731826), wk = 0.0030303 k( 260) = ( 0.3750000 0.1227188 1.5645744), wk = 0.0030303 k( 261) = ( 0.4000000 0.1309001 1.5559662), wk = 0.0030303 k( 262) = ( 0.4250000 0.1390813 1.5473580), wk = 0.0030303 k( 263) = ( 0.4500000 0.1472626 1.5387498), wk = 0.0030303 k( 264) = ( 0.4750000 0.1554438 1.5301416), wk = 0.0030303 k( 265) = ( 0.5000000 0.1636251 1.5215334), wk = 0.0030303 k( 266) = ( 0.5000000 0.1636251 1.5215334), wk = 0.0030303 k( 267) = ( 0.5000000 0.1636251 1.4928253), wk = 0.0030303 k( 268) = ( 0.5000000 0.1636251 1.4641171), wk = 0.0030303 k( 269) = ( 0.5000000 0.1636251 1.4354089), wk = 0.0030303 k( 270) = ( 0.5000000 0.1636251 1.4067007), wk = 0.0030303 k( 271) = ( 0.5000000 0.1636251 1.3779925), wk = 0.0030303 k( 272) = ( 0.5000000 0.1636251 1.3492844), wk = 0.0030303 k( 273) = ( 0.5000000 0.1636251 1.3205762), wk = 0.0030303 k( 274) = ( 0.5000000 0.1636251 1.2918680), wk = 0.0030303 k( 275) = ( 0.5000000 0.1636251 1.2631598), wk = 0.0030303 k( 276) = ( 0.5000000 0.1636251 1.2344516), wk = 0.0030303 k( 277) = ( 0.5000000 0.1636251 1.2057435), wk = 0.0030303 k( 278) = ( 0.5000000 0.1636251 1.1770353), wk = 0.0030303 k( 279) = ( 0.5000000 0.1636251 1.1483271), wk = 0.0030303 k( 280) = ( 0.5000000 0.1636251 1.1196189), wk = 0.0030303 k( 281) = ( 0.5000000 0.1636251 1.0909108), wk = 0.0030303 k( 282) = ( 0.5000000 0.1636251 1.0622026), wk = 0.0030303 k( 283) = ( 0.5000000 0.1636251 1.0334944), wk = 0.0030303 k( 284) = ( 0.5000000 0.1636251 1.0047862), wk = 0.0030303 k( 285) = ( 0.5000000 0.1636251 0.9760781), wk = 0.0030303 k( 286) = ( 0.5000000 0.1636251 0.9473699), wk = 0.0030303 k( 287) = ( 0.5000000 0.1636251 0.9186617), wk = 0.0030303 k( 288) = ( 0.5000000 0.1636251 0.8899535), wk = 0.0030303 k( 289) = ( 0.5000000 0.1636251 0.8612453), wk = 0.0030303 k( 290) = ( 0.5000000 0.1636251 0.8325372), wk = 0.0030303 k( 291) = ( 0.5000000 0.1636251 0.8038290), wk = 0.0030303 k( 292) = ( 0.5000000 0.1636251 0.7751208), wk = 0.0030303 k( 293) = ( 0.5000000 0.1636251 0.7464126), wk = 0.0030303 k( 294) = ( 0.5000000 0.1636251 0.7177045), wk = 0.0030303 k( 295) = ( 0.5000000 0.1636251 0.6889963), wk = 0.0030303 k( 296) = ( 0.5000000 0.1636251 0.6602881), wk = 0.0030303 k( 297) = ( 0.5000000 0.1636251 0.6315799), wk = 0.0030303 k( 298) = ( 0.5000000 0.1636251 0.6028717), wk = 0.0030303 k( 299) = ( 0.5000000 0.1636251 0.5741635), wk = 0.0030303 k( 300) = ( 0.5000000 0.1636251 0.5454554), wk = 0.0030303 k( 301) = ( 0.5000000 0.1636251 0.5167472), wk = 0.0030303 k( 302) = ( 0.5000000 0.1636251 0.4880390), wk = 0.0030303 k( 303) = ( 0.5000000 0.1636251 0.4593308), wk = 0.0030303 k( 304) = ( 0.5000000 0.1636251 0.4306227), wk = 0.0030303 k( 305) = ( 0.5000000 0.1636251 0.4019145), wk = 0.0030303 k( 306) = ( 0.5000000 0.1636251 0.3732063), wk = 0.0030303 k( 307) = ( 0.5000000 0.1636251 0.3444981), wk = 0.0030303 k( 308) = ( 0.5000000 0.1636251 0.3157900), wk = 0.0030303 k( 309) = ( 0.5000000 0.1636251 0.2870818), wk = 0.0030303 k( 310) = ( 0.5000000 0.1636251 0.2583736), wk = 0.0030303 k( 311) = ( 0.5000000 0.1636251 0.2296654), wk = 0.0030303 k( 312) = ( 0.5000000 0.1636251 0.2009573), wk = 0.0030303 k( 313) = ( 0.5000000 0.1636251 0.1722491), wk = 0.0030303 k( 314) = ( 0.5000000 0.1636251 0.1435409), wk = 0.0030303 k( 315) = ( 0.5000000 0.1636251 0.1148327), wk = 0.0030303 k( 316) = ( 0.5000000 0.1636251 0.0861245), wk = 0.0030303 k( 317) = ( 0.5000000 0.1636251 0.0574164), wk = 0.0030303 k( 318) = ( 0.5000000 0.1636251 0.0287082), wk = 0.0030303 k( 319) = ( 0.5000000 0.1636251 0.0000000), wk = 0.0030303 k( 320) = ( 0.0000000 0.0000000 1.6076153), wk = 0.0030303 k( 321) = ( 0.0250000 0.0081813 1.6076153), wk = 0.0030303 k( 322) = ( 0.0500000 0.0163625 1.6076153), wk = 0.0030303 k( 323) = ( 0.0750000 0.0245438 1.6076153), wk = 0.0030303 k( 324) = ( 0.1000000 0.0327250 1.6076153), wk = 0.0030303 k( 325) = ( 0.1250000 0.0409063 1.6076153), wk = 0.0030303 k( 326) = ( 0.1500000 0.0490875 1.6076153), wk = 0.0030303 k( 327) = ( 0.1750000 0.0572688 1.6076153), wk = 0.0030303 k( 328) = ( 0.2000000 0.0654500 1.6076153), wk = 0.0030303 k( 329) = ( 0.2250000 0.0736313 1.6076153), wk = 0.0030303 k( 330) = ( 0.2500000 0.0818125 1.6076153), wk = 0.0030303 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030303 k( 2) = ( 0.0000000 0.0000000 0.0089286), wk = 0.0030303 k( 3) = ( 0.0000000 0.0000000 0.0178571), wk = 0.0030303 k( 4) = ( 0.0000000 0.0000000 0.0267857), wk = 0.0030303 k( 5) = ( 0.0000000 0.0000000 0.0357143), wk = 0.0030303 k( 6) = ( 0.0000000 0.0000000 0.0446429), wk = 0.0030303 k( 7) = ( 0.0000000 0.0000000 0.0535714), wk = 0.0030303 k( 8) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0030303 k( 9) = ( 0.0000000 0.0000000 0.0714286), wk = 0.0030303 k( 10) = ( 0.0000000 0.0000000 0.0803571), wk = 0.0030303 k( 11) = ( 0.0000000 0.0000000 0.0892857), wk = 0.0030303 k( 12) = ( 0.0000000 0.0000000 0.0982143), wk = 0.0030303 k( 13) = ( 0.0000000 0.0000000 0.1071429), wk = 0.0030303 k( 14) = ( 0.0000000 0.0000000 0.1160714), wk = 0.0030303 k( 15) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0030303 k( 16) = ( 0.0000000 0.0000000 0.1339286), wk = 0.0030303 k( 17) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0030303 k( 18) = ( 0.0000000 0.0000000 0.1517857), wk = 0.0030303 k( 19) = ( 0.0000000 0.0000000 0.1607143), wk = 0.0030303 k( 20) = ( 0.0000000 0.0000000 0.1696429), wk = 0.0030303 k( 21) = ( 0.0000000 0.0000000 0.1785714), wk = 0.0030303 k( 22) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0030303 k( 23) = ( 0.0000000 0.0000000 0.1964286), wk = 0.0030303 k( 24) = ( 0.0000000 0.0000000 0.2053571), wk = 0.0030303 k( 25) = ( 0.0000000 0.0000000 0.2142857), wk = 0.0030303 k( 26) = ( 0.0000000 0.0000000 0.2232143), wk = 0.0030303 k( 27) = ( 0.0000000 0.0000000 0.2321429), wk = 0.0030303 k( 28) = ( 0.0000000 0.0000000 0.2410714), wk = 0.0030303 k( 29) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0030303 k( 30) = ( 0.0000000 0.0000000 0.2589286), wk = 0.0030303 k( 31) = ( 0.0000000 0.0000000 0.2678571), wk = 0.0030303 k( 32) = ( 0.0000000 0.0000000 0.2767857), wk = 0.0030303 k( 33) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0030303 k( 34) = ( 0.0000000 0.0000000 0.2946429), wk = 0.0030303 k( 35) = ( 0.0000000 0.0000000 0.3035714), wk = 0.0030303 k( 36) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0030303 k( 37) = ( 0.0000000 0.0000000 0.3214286), wk = 0.0030303 k( 38) = ( 0.0000000 0.0000000 0.3303571), wk = 0.0030303 k( 39) = ( 0.0000000 0.0000000 0.3392857), wk = 0.0030303 k( 40) = ( 0.0000000 0.0000000 0.3482143), wk = 0.0030303 k( 41) = ( 0.0000000 0.0000000 0.3571429), wk = 0.0030303 k( 42) = ( 0.0000000 0.0000000 0.3660714), wk = 0.0030303 k( 43) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0030303 k( 44) = ( 0.0000000 0.0000000 0.3839286), wk = 0.0030303 k( 45) = ( 0.0000000 0.0000000 0.3928571), wk = 0.0030303 k( 46) = ( 0.0000000 0.0000000 0.4017857), wk = 0.0030303 k( 47) = ( 0.0000000 0.0000000 0.4107143), wk = 0.0030303 k( 48) = ( 0.0000000 0.0000000 0.4196429), wk = 0.0030303 k( 49) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0030303 k( 50) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0030303 k( 51) = ( 0.0000000 0.0000000 0.4464286), wk = 0.0030303 k( 52) = ( 0.0000000 0.0000000 0.4553571), wk = 0.0030303 k( 53) = ( 0.0000000 0.0000000 0.4642857), wk = 0.0030303 k( 54) = ( 0.0000000 0.0000000 0.4732143), wk = 0.0030303 k( 55) = ( 0.0000000 0.0000000 0.4821429), wk = 0.0030303 k( 56) = ( 0.0000000 0.0000000 0.4910714), wk = 0.0030303 k( 57) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030303 k( 58) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030303 k( 59) = ( -0.0089244 0.0089244 0.5000000), wk = 0.0030303 k( 60) = ( -0.0178488 0.0178488 0.5000000), wk = 0.0030303 k( 61) = ( -0.0267732 0.0267732 0.5000000), wk = 0.0030303 k( 62) = ( -0.0267732 0.0267732 0.5000000), wk = 0.0030303 k( 63) = ( -0.0329998 0.0329998 0.4937733), wk = 0.0030303 k( 64) = ( -0.0392265 0.0392265 0.4875467), wk = 0.0030303 k( 65) = ( -0.0454532 0.0454532 0.4813200), wk = 0.0030303 k( 66) = ( -0.0516798 0.0516798 0.4750933), wk = 0.0030303 k( 67) = ( -0.0579065 0.0579065 0.4688667), wk = 0.0030303 k( 68) = ( -0.0641332 0.0641332 0.4626400), wk = 0.0030303 k( 69) = ( -0.0703599 0.0703598 0.4564133), wk = 0.0030303 k( 70) = ( -0.0765865 0.0765865 0.4501866), wk = 0.0030303 k( 71) = ( -0.0828132 0.0828132 0.4439600), wk = 0.0030303 k( 72) = ( -0.0890399 0.0890399 0.4377333), wk = 0.0030303 k( 73) = ( -0.0952665 0.0952665 0.4315066), wk = 0.0030303 k( 74) = ( -0.1014932 0.1014932 0.4252800), wk = 0.0030303 k( 75) = ( -0.1077199 0.1077199 0.4190533), wk = 0.0030303 k( 76) = ( -0.1139465 0.1139465 0.4128266), wk = 0.0030303 k( 77) = ( -0.1201732 0.1201732 0.4066000), wk = 0.0030303 k( 78) = ( -0.1263999 0.1263999 0.4003733), wk = 0.0030303 k( 79) = ( -0.1326265 0.1326265 0.3941466), wk = 0.0030303 k( 80) = ( -0.1388532 0.1388532 0.3879200), wk = 0.0030303 k( 81) = ( -0.1450799 0.1450799 0.3816933), wk = 0.0030303 k( 82) = ( -0.1513065 0.1513065 0.3754666), wk = 0.0030303 k( 83) = ( -0.1575332 0.1575332 0.3692399), wk = 0.0030303 k( 84) = ( -0.1637599 0.1637599 0.3630133), wk = 0.0030303 k( 85) = ( -0.1699865 0.1699865 0.3567866), wk = 0.0030303 k( 86) = ( -0.1762132 0.1762132 0.3505600), wk = 0.0030303 k( 87) = ( -0.1824399 0.1824399 0.3443333), wk = 0.0030303 k( 88) = ( -0.1886666 0.1886666 0.3381066), wk = 0.0030303 k( 89) = ( -0.1948932 0.1948932 0.3318799), wk = 0.0030303 k( 90) = ( -0.2011199 0.2011199 0.3256533), wk = 0.0030303 k( 91) = ( -0.2073466 0.2073466 0.3194266), wk = 0.0030303 k( 92) = ( -0.2135732 0.2135732 0.3131999), wk = 0.0030303 k( 93) = ( -0.2197999 0.2197999 0.3069733), wk = 0.0030303 k( 94) = ( -0.2260266 0.2260266 0.3007466), wk = 0.0030303 k( 95) = ( -0.2322532 0.2322532 0.2945199), wk = 0.0030303 k( 96) = ( -0.2384799 0.2384799 0.2882933), wk = 0.0030303 k( 97) = ( -0.2447066 0.2447066 0.2820666), wk = 0.0030303 k( 98) = ( -0.2509332 0.2509332 0.2758399), wk = 0.0030303 k( 99) = ( -0.2571599 0.2571599 0.2696133), wk = 0.0030303 k( 100) = ( -0.2633866 0.2633866 0.2633866), wk = 0.0030303 k( 101) = ( -0.2633866 0.2633866 0.2633866), wk = 0.0030303 k( 102) = ( -0.2571155 0.2571155 0.2571155), wk = 0.0030303 k( 103) = ( -0.2508444 0.2508444 0.2508444), wk = 0.0030303 k( 104) = ( -0.2445733 0.2445733 0.2445733), wk = 0.0030303 k( 105) = ( -0.2383021 0.2383021 0.2383022), wk = 0.0030303 k( 106) = ( -0.2320310 0.2320310 0.2320310), wk = 0.0030303 k( 107) = ( -0.2257599 0.2257599 0.2257599), wk = 0.0030303 k( 108) = ( -0.2194888 0.2194888 0.2194888), wk = 0.0030303 k( 109) = ( -0.2132177 0.2132177 0.2132177), wk = 0.0030303 k( 110) = ( -0.2069466 0.2069466 0.2069466), wk = 0.0030303 k( 111) = ( -0.2006755 0.2006755 0.2006755), wk = 0.0030303 k( 112) = ( -0.1944044 0.1944044 0.1944044), wk = 0.0030303 k( 113) = ( -0.1881333 0.1881333 0.1881333), wk = 0.0030303 k( 114) = ( -0.1818622 0.1818622 0.1818622), wk = 0.0030303 k( 115) = ( -0.1755910 0.1755910 0.1755910), wk = 0.0030303 k( 116) = ( -0.1693199 0.1693200 0.1693199), wk = 0.0030303 k( 117) = ( -0.1630488 0.1630488 0.1630488), wk = 0.0030303 k( 118) = ( -0.1567777 0.1567777 0.1567777), wk = 0.0030303 k( 119) = ( -0.1505066 0.1505066 0.1505066), wk = 0.0030303 k( 120) = ( -0.1442355 0.1442355 0.1442355), wk = 0.0030303 k( 121) = ( -0.1379644 0.1379644 0.1379644), wk = 0.0030303 k( 122) = ( -0.1316933 0.1316933 0.1316933), wk = 0.0030303 k( 123) = ( -0.1254222 0.1254222 0.1254222), wk = 0.0030303 k( 124) = ( -0.1191511 0.1191511 0.1191511), wk = 0.0030303 k( 125) = ( -0.1128800 0.1128800 0.1128800), wk = 0.0030303 k( 126) = ( -0.1066089 0.1066088 0.1066089), wk = 0.0030303 k( 127) = ( -0.1003378 0.1003377 0.1003378), wk = 0.0030303 k( 128) = ( -0.0940666 0.0940666 0.0940666), wk = 0.0030303 k( 129) = ( -0.0877955 0.0877955 0.0877955), wk = 0.0030303 k( 130) = ( -0.0815244 0.0815244 0.0815244), wk = 0.0030303 k( 131) = ( -0.0752533 0.0752533 0.0752533), wk = 0.0030303 k( 132) = ( -0.0689822 0.0689822 0.0689822), wk = 0.0030303 k( 133) = ( -0.0627111 0.0627111 0.0627111), wk = 0.0030303 k( 134) = ( -0.0564400 0.0564400 0.0564400), wk = 0.0030303 k( 135) = ( -0.0501689 0.0501689 0.0501689), wk = 0.0030303 k( 136) = ( -0.0438978 0.0438978 0.0438978), wk = 0.0030303 k( 137) = ( -0.0376266 0.0376266 0.0376266), wk = 0.0030303 k( 138) = ( -0.0313556 0.0313556 0.0313555), wk = 0.0030303 k( 139) = ( -0.0250844 0.0250844 0.0250844), wk = 0.0030303 k( 140) = ( -0.0188133 0.0188133 0.0188133), wk = 0.0030303 k( 141) = ( -0.0125422 0.0125422 0.0125422), wk = 0.0030303 k( 142) = ( -0.0062711 0.0062711 0.0062711), wk = 0.0030303 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030303 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030303 k( 145) = ( 0.0263158 0.0263158 -0.0263158), wk = 0.0030303 k( 146) = ( 0.0526316 0.0526316 -0.0526316), wk = 0.0030303 k( 147) = ( 0.0789474 0.0789474 -0.0789474), wk = 0.0030303 k( 148) = ( 0.1052632 0.1052632 -0.1052632), wk = 0.0030303 k( 149) = ( 0.1315790 0.1315790 -0.1315790), wk = 0.0030303 k( 150) = ( 0.1578947 0.1578947 -0.1578947), wk = 0.0030303 k( 151) = ( 0.1842105 0.1842105 -0.1842105), wk = 0.0030303 k( 152) = ( 0.2105263 0.2105263 -0.2105263), wk = 0.0030303 k( 153) = ( 0.2368421 0.2368421 -0.2368421), wk = 0.0030303 k( 154) = ( 0.2631579 0.2631579 -0.2631579), wk = 0.0030303 k( 155) = ( 0.2894737 0.2894737 -0.2894737), wk = 0.0030303 k( 156) = ( 0.3157895 0.3157895 -0.3157895), wk = 0.0030303 k( 157) = ( 0.3421053 0.3421053 -0.3421053), wk = 0.0030303 k( 158) = ( 0.3684211 0.3684211 -0.3684211), wk = 0.0030303 k( 159) = ( 0.3947368 0.3947368 -0.3947368), wk = 0.0030303 k( 160) = ( 0.4210526 0.4210526 -0.4210526), wk = 0.0030303 k( 161) = ( 0.4473684 0.4473684 -0.4473684), wk = 0.0030303 k( 162) = ( 0.4736842 0.4736842 -0.4736842), wk = 0.0030303 k( 163) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030303 k( 164) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030303 k( 165) = ( 0.4937733 0.5062267 -0.4937733), wk = 0.0030303 k( 166) = ( 0.4875467 0.5124533 -0.4875467), wk = 0.0030303 k( 167) = ( 0.4813200 0.5186800 -0.4813200), wk = 0.0030303 k( 168) = ( 0.4750933 0.5249067 -0.4750933), wk = 0.0030303 k( 169) = ( 0.4688667 0.5311333 -0.4688667), wk = 0.0030303 k( 170) = ( 0.4626400 0.5373600 -0.4626400), wk = 0.0030303 k( 171) = ( 0.4564133 0.5435867 -0.4564133), wk = 0.0030303 k( 172) = ( 0.4501867 0.5498134 -0.4501867), wk = 0.0030303 k( 173) = ( 0.4439600 0.5560400 -0.4439600), wk = 0.0030303 k( 174) = ( 0.4377333 0.5622667 -0.4377333), wk = 0.0030303 k( 175) = ( 0.4315066 0.5684934 -0.4315066), wk = 0.0030303 k( 176) = ( 0.4252800 0.5747200 -0.4252800), wk = 0.0030303 k( 177) = ( 0.4190533 0.5809467 -0.4190533), wk = 0.0030303 k( 178) = ( 0.4128266 0.5871734 -0.4128266), wk = 0.0030303 k( 179) = ( 0.4066000 0.5934000 -0.4066000), wk = 0.0030303 k( 180) = ( 0.4003733 0.5996267 -0.4003733), wk = 0.0030303 k( 181) = ( 0.3941466 0.6058534 -0.3941466), wk = 0.0030303 k( 182) = ( 0.3879200 0.6120800 -0.3879200), wk = 0.0030303 k( 183) = ( 0.3816933 0.6183067 -0.3816933), wk = 0.0030303 k( 184) = ( 0.3754666 0.6245334 -0.3754666), wk = 0.0030303 k( 185) = ( 0.3692399 0.6307601 -0.3692400), wk = 0.0030303 k( 186) = ( 0.3630133 0.6369867 -0.3630133), wk = 0.0030303 k( 187) = ( 0.3567866 0.6432134 -0.3567866), wk = 0.0030303 k( 188) = ( 0.3505600 0.6494401 -0.3505600), wk = 0.0030303 k( 189) = ( 0.3443333 0.6556667 -0.3443333), wk = 0.0030303 k( 190) = ( 0.3381066 0.6618934 -0.3381066), wk = 0.0030303 k( 191) = ( 0.3318799 0.6681201 -0.3318799), wk = 0.0030303 k( 192) = ( 0.3256533 0.6743467 -0.3256533), wk = 0.0030303 k( 193) = ( 0.3194266 0.6805734 -0.3194266), wk = 0.0030303 k( 194) = ( 0.3131999 0.6868001 -0.3131999), wk = 0.0030303 k( 195) = ( 0.3069733 0.6930267 -0.3069733), wk = 0.0030303 k( 196) = ( 0.3007466 0.6992534 -0.3007466), wk = 0.0030303 k( 197) = ( 0.2945199 0.7054801 -0.2945199), wk = 0.0030303 k( 198) = ( 0.2882933 0.7117067 -0.2882933), wk = 0.0030303 k( 199) = ( 0.2820666 0.7179334 -0.2820666), wk = 0.0030303 k( 200) = ( 0.2758399 0.7241601 -0.2758399), wk = 0.0030303 k( 201) = ( 0.2696133 0.7303868 -0.2696133), wk = 0.0030303 k( 202) = ( 0.2633866 0.7366134 -0.2633866), wk = 0.0030303 k( 203) = ( 0.2633866 0.7366134 -0.2633866), wk = 0.0030303 k( 204) = ( 0.2370479 0.7129521 -0.2370479), wk = 0.0030303 k( 205) = ( 0.2107093 0.6892907 -0.2107093), wk = 0.0030303 k( 206) = ( 0.1843706 0.6656294 -0.1843706), wk = 0.0030303 k( 207) = ( 0.1580320 0.6419681 -0.1580320), wk = 0.0030303 k( 208) = ( 0.1316933 0.6183067 -0.1316933), wk = 0.0030303 k( 209) = ( 0.1053546 0.5946454 -0.1053546), wk = 0.0030303 k( 210) = ( 0.0790160 0.5709840 -0.0790160), wk = 0.0030303 k( 211) = ( 0.0526773 0.5473227 -0.0526773), wk = 0.0030303 k( 212) = ( 0.0263387 0.5236613 -0.0263387), wk = 0.0030303 k( 213) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030303 k( 214) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030303 k( 215) = ( 0.0062500 0.4937500 0.0062500), wk = 0.0030303 k( 216) = ( 0.0125000 0.4875000 0.0125000), wk = 0.0030303 k( 217) = ( 0.0187500 0.4812500 0.0187500), wk = 0.0030303 k( 218) = ( 0.0250000 0.4750000 0.0250000), wk = 0.0030303 k( 219) = ( 0.0312500 0.4687500 0.0312500), wk = 0.0030303 k( 220) = ( 0.0375000 0.4625000 0.0375000), wk = 0.0030303 k( 221) = ( 0.0437500 0.4562500 0.0437500), wk = 0.0030303 k( 222) = ( 0.0500000 0.4500000 0.0500000), wk = 0.0030303 k( 223) = ( 0.0562500 0.4437500 0.0562500), wk = 0.0030303 k( 224) = ( 0.0625000 0.4375000 0.0625000), wk = 0.0030303 k( 225) = ( 0.0687500 0.4312500 0.0687500), wk = 0.0030303 k( 226) = ( 0.0750000 0.4250000 0.0750000), wk = 0.0030303 k( 227) = ( 0.0812500 0.4187500 0.0812500), wk = 0.0030303 k( 228) = ( 0.0875000 0.4125000 0.0875000), wk = 0.0030303 k( 229) = ( 0.0937500 0.4062500 0.0937500), wk = 0.0030303 k( 230) = ( 0.1000000 0.4000000 0.1000000), wk = 0.0030303 k( 231) = ( 0.1062500 0.3937500 0.1062500), wk = 0.0030303 k( 232) = ( 0.1125000 0.3875000 0.1125000), wk = 0.0030303 k( 233) = ( 0.1187500 0.3812500 0.1187500), wk = 0.0030303 k( 234) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0030303 k( 235) = ( 0.1312500 0.3687500 0.1312500), wk = 0.0030303 k( 236) = ( 0.1375000 0.3625000 0.1375000), wk = 0.0030303 k( 237) = ( 0.1437500 0.3562500 0.1437500), wk = 0.0030303 k( 238) = ( 0.1500000 0.3500000 0.1500000), wk = 0.0030303 k( 239) = ( 0.1562500 0.3437500 0.1562500), wk = 0.0030303 k( 240) = ( 0.1625000 0.3375000 0.1625000), wk = 0.0030303 k( 241) = ( 0.1687500 0.3312500 0.1687500), wk = 0.0030303 k( 242) = ( 0.1750000 0.3250000 0.1750000), wk = 0.0030303 k( 243) = ( 0.1812500 0.3187500 0.1812500), wk = 0.0030303 k( 244) = ( 0.1875000 0.3125000 0.1875000), wk = 0.0030303 k( 245) = ( 0.1937500 0.3062500 0.1937500), wk = 0.0030303 k( 246) = ( 0.2000000 0.3000000 0.2000000), wk = 0.0030303 k( 247) = ( 0.2062500 0.2937500 0.2062500), wk = 0.0030303 k( 248) = ( 0.2125000 0.2875000 0.2125000), wk = 0.0030303 k( 249) = ( 0.2187500 0.2812500 0.2187500), wk = 0.0030303 k( 250) = ( 0.2250000 0.2750000 0.2250000), wk = 0.0030303 k( 251) = ( 0.2312500 0.2687500 0.2312500), wk = 0.0030303 k( 252) = ( 0.2375000 0.2625000 0.2375000), wk = 0.0030303 k( 253) = ( 0.2437500 0.2562500 0.2437500), wk = 0.0030303 k( 254) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030303 k( 255) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030303 k( 256) = ( 0.2750000 0.2750000 0.2223227), wk = 0.0030303 k( 257) = ( 0.3000000 0.3000000 0.1946454), wk = 0.0030303 k( 258) = ( 0.3250000 0.3250000 0.1669680), wk = 0.0030303 k( 259) = ( 0.3500000 0.3500000 0.1392907), wk = 0.0030303 k( 260) = ( 0.3750000 0.3750000 0.1116134), wk = 0.0030303 k( 261) = ( 0.4000000 0.4000000 0.0839361), wk = 0.0030303 k( 262) = ( 0.4250000 0.4250000 0.0562588), wk = 0.0030303 k( 263) = ( 0.4500000 0.4500000 0.0285815), wk = 0.0030303 k( 264) = ( 0.4750000 0.4750000 0.0009041), wk = 0.0030303 k( 265) = ( 0.5000000 0.5000000 -0.0267732), wk = 0.0030303 k( 266) = ( 0.5000000 0.5000000 -0.0267732), wk = 0.0030303 k( 267) = ( 0.5000000 0.5000000 -0.0357020), wk = 0.0030303 k( 268) = ( 0.5000000 0.5000000 -0.0446308), wk = 0.0030303 k( 269) = ( 0.5000000 0.5000000 -0.0535596), wk = 0.0030303 k( 270) = ( 0.5000000 0.5000000 -0.0624884), wk = 0.0030303 k( 271) = ( 0.5000000 0.5000000 -0.0714172), wk = 0.0030303 k( 272) = ( 0.5000000 0.5000000 -0.0803460), wk = 0.0030303 k( 273) = ( 0.5000000 0.5000000 -0.0892748), wk = 0.0030303 k( 274) = ( 0.5000000 0.5000000 -0.0982036), wk = 0.0030303 k( 275) = ( 0.5000000 0.5000000 -0.1071324), wk = 0.0030303 k( 276) = ( 0.5000000 0.5000000 -0.1160612), wk = 0.0030303 k( 277) = ( 0.5000000 0.5000000 -0.1249901), wk = 0.0030303 k( 278) = ( 0.5000000 0.5000000 -0.1339189), wk = 0.0030303 k( 279) = ( 0.5000000 0.5000000 -0.1428477), wk = 0.0030303 k( 280) = ( 0.5000000 0.5000000 -0.1517765), wk = 0.0030303 k( 281) = ( 0.5000000 0.5000000 -0.1607053), wk = 0.0030303 k( 282) = ( 0.5000000 0.5000000 -0.1696341), wk = 0.0030303 k( 283) = ( 0.5000000 0.5000000 -0.1785629), wk = 0.0030303 k( 284) = ( 0.5000000 0.5000000 -0.1874917), wk = 0.0030303 k( 285) = ( 0.5000000 0.5000000 -0.1964205), wk = 0.0030303 k( 286) = ( 0.5000000 0.5000000 -0.2053493), wk = 0.0030303 k( 287) = ( 0.5000000 0.5000000 -0.2142781), wk = 0.0030303 k( 288) = ( 0.5000000 0.5000000 -0.2232069), wk = 0.0030303 k( 289) = ( 0.5000000 0.5000000 -0.2321357), wk = 0.0030303 k( 290) = ( 0.5000000 0.5000000 -0.2410646), wk = 0.0030303 k( 291) = ( 0.5000000 0.5000000 -0.2499934), wk = 0.0030303 k( 292) = ( 0.5000000 0.5000000 -0.2589222), wk = 0.0030303 k( 293) = ( 0.5000000 0.5000000 -0.2678510), wk = 0.0030303 k( 294) = ( 0.5000000 0.5000000 -0.2767798), wk = 0.0030303 k( 295) = ( 0.5000000 0.5000000 -0.2857086), wk = 0.0030303 k( 296) = ( 0.5000000 0.5000000 -0.2946374), wk = 0.0030303 k( 297) = ( 0.5000000 0.5000000 -0.3035662), wk = 0.0030303 k( 298) = ( 0.5000000 0.5000000 -0.3124950), wk = 0.0030303 k( 299) = ( 0.5000000 0.5000000 -0.3214238), wk = 0.0030303 k( 300) = ( 0.5000000 0.5000000 -0.3303526), wk = 0.0030303 k( 301) = ( 0.5000000 0.5000000 -0.3392814), wk = 0.0030303 k( 302) = ( 0.5000000 0.5000000 -0.3482103), wk = 0.0030303 k( 303) = ( 0.5000000 0.5000000 -0.3571391), wk = 0.0030303 k( 304) = ( 0.5000000 0.5000000 -0.3660679), wk = 0.0030303 k( 305) = ( 0.5000000 0.5000000 -0.3749967), wk = 0.0030303 k( 306) = ( 0.5000000 0.5000000 -0.3839255), wk = 0.0030303 k( 307) = ( 0.5000000 0.5000000 -0.3928543), wk = 0.0030303 k( 308) = ( 0.5000000 0.5000000 -0.4017831), wk = 0.0030303 k( 309) = ( 0.5000000 0.5000000 -0.4107119), wk = 0.0030303 k( 310) = ( 0.5000000 0.5000000 -0.4196407), wk = 0.0030303 k( 311) = ( 0.5000000 0.5000000 -0.4285695), wk = 0.0030303 k( 312) = ( 0.5000000 0.5000000 -0.4374983), wk = 0.0030303 k( 313) = ( 0.5000000 0.5000000 -0.4464271), wk = 0.0030303 k( 314) = ( 0.5000000 0.5000000 -0.4553560), wk = 0.0030303 k( 315) = ( 0.5000000 0.5000000 -0.4642848), wk = 0.0030303 k( 316) = ( 0.5000000 0.5000000 -0.4732136), wk = 0.0030303 k( 317) = ( 0.5000000 0.5000000 -0.4821424), wk = 0.0030303 k( 318) = ( 0.5000000 0.5000000 -0.4910712), wk = 0.0030303 k( 319) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030303 k( 320) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030303 k( 321) = ( 0.0250000 0.0250000 0.4750000), wk = 0.0030303 k( 322) = ( 0.0500000 0.0500000 0.4500000), wk = 0.0030303 k( 323) = ( 0.0750000 0.0750000 0.4250000), wk = 0.0030303 k( 324) = ( 0.1000000 0.1000000 0.4000000), wk = 0.0030303 k( 325) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0030303 k( 326) = ( 0.1500000 0.1500000 0.3500000), wk = 0.0030303 k( 327) = ( 0.1750000 0.1750000 0.3250000), wk = 0.0030303 k( 328) = ( 0.2000000 0.2000000 0.3000000), wk = 0.0030303 k( 329) = ( 0.2250000 0.2250000 0.2750000), wk = 0.0030303 k( 330) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030303 Dense grid: 44489 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 322, 34) NL pseudopotentials 0.58 Mb ( 161, 236) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.01 Mb ( 1237) G-vector shells 0.00 Mb ( 581) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.67 Mb ( 322, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.24 Mb ( 236, 2, 34) The potential is recalculated from file : ./ZrAl3.save/charge-density.dat Starting wfc are 84 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.2 secs Computing kpt #: 2 total cpu time spent up to now is 4.8 secs Computing kpt #: 3 total cpu time spent up to now is 6.4 secs Computing kpt #: 4 total cpu time spent up to now is 8.0 secs Computing kpt #: 5 total cpu time spent up to now is 9.6 secs Computing kpt #: 6 total cpu time spent up to now is 11.2 secs Computing kpt #: 7 total cpu time spent up to now is 12.8 secs Computing kpt #: 8 total cpu time spent up to now is 14.3 secs Computing kpt #: 9 total cpu time spent up to now is 15.8 secs Computing kpt #: 10 total cpu time spent up to now is 17.3 secs Computing kpt #: 11 total cpu time spent up to now is 18.8 secs Computing kpt #: 12 total cpu time spent up to now is 20.3 secs Computing kpt #: 13 total cpu time spent up to now is 21.8 secs Computing kpt #: 14 total cpu time spent up to now is 23.3 secs Computing kpt #: 15 total cpu time spent up to now is 24.8 secs Computing kpt #: 16 total cpu time spent up to now is 26.3 secs Computing kpt #: 17 total cpu time spent up to now is 27.6 secs Computing kpt #: 18 total cpu time spent up to now is 29.0 secs Computing kpt #: 19 total cpu time spent up to now is 30.4 secs Computing kpt #: 20 total cpu time spent up to now is 31.7 secs Computing kpt #: 21 total cpu time spent up to now is 33.0 secs Computing kpt #: 22 total cpu time spent up to now is 34.2 secs Computing kpt #: 23 total cpu time spent up to now is 35.5 secs Computing kpt #: 24 total cpu time spent up to now is 36.8 secs Computing kpt #: 25 total cpu time spent up to now is 38.1 secs Computing kpt #: 26 total cpu time spent up to now is 39.4 secs Computing kpt #: 27 total cpu time spent up to now is 40.7 secs Computing kpt #: 28 total cpu time spent up to now is 42.1 secs Computing kpt #: 29 total cpu time spent up to now is 43.8 secs Computing kpt #: 30 total cpu time spent up to now is 45.7 secs Computing kpt #: 31 total cpu time spent up to now is 47.2 secs Computing kpt #: 32 total cpu time spent up to now is 48.6 secs Computing kpt #: 33 total cpu time spent up to now is 50.3 secs Computing kpt #: 34 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 52.8 secs Computing kpt #: 35 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 55.5 secs Computing kpt #: 36 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 58.1 secs Computing kpt #: 37 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 60.7 secs Computing kpt #: 38 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 64.4 secs Computing kpt #: 39 total cpu time spent up to now is 71.9 secs Computing kpt #: 40 total cpu time spent up to now is 73.8 secs Computing kpt #: 41 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 76.3 secs Computing kpt #: 42 total cpu time spent up to now is 78.3 secs Computing kpt #: 43 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 80.9 secs Computing kpt #: 44 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 83.5 secs Computing kpt #: 45 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 86.0 secs Computing kpt #: 46 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 88.6 secs Computing kpt #: 47 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 109.2 secs Computing kpt #: 48 total cpu time spent up to now is 266.0 secs Computing kpt #: 49 total cpu time spent up to now is 267.5 secs Computing kpt #: 50 total cpu time spent up to now is 269.2 secs Computing kpt #: 51 total cpu time spent up to now is 270.8 secs Computing kpt #: 52 total cpu time spent up to now is 272.3 secs Computing kpt #: 53 total cpu time spent up to now is 273.7 secs Computing kpt #: 54 total cpu time spent up to now is 275.3 secs Computing kpt #: 55 total cpu time spent up to now is 276.7 secs Computing kpt #: 56 total cpu time spent up to now is 278.3 secs Computing kpt #: 57 total cpu time spent up to now is 279.8 secs Computing kpt #: 58 total cpu time spent up to now is 281.4 secs Computing kpt #: 59 total cpu time spent up to now is 282.8 secs Computing kpt #: 60 total cpu time spent up to now is 284.5 secs Computing kpt #: 61 total cpu time spent up to now is 286.1 secs Computing kpt #: 62 total cpu time spent up to now is 287.7 secs Computing kpt #: 63 total cpu time spent up to now is 289.3 secs Computing kpt #: 64 total cpu time spent up to now is 290.9 secs Computing kpt #: 65 total cpu time spent up to now is 292.5 secs Computing kpt #: 66 total cpu time spent up to now is 294.1 secs Computing kpt #: 67 total cpu time spent up to now is 295.7 secs Computing kpt #: 68 total cpu time spent up to now is 297.4 secs Computing kpt #: 69 total cpu time spent up to now is 298.9 secs Computing kpt #: 70 total cpu time spent up to now is 300.6 secs Computing kpt #: 71 total cpu time spent up to now is 302.2 secs Computing kpt #: 72 total cpu time spent up to now is 304.1 secs Computing kpt #: 73 total cpu time spent up to now is 305.9 secs Computing kpt #: 74 total cpu time spent up to now is 307.8 secs Computing kpt #: 75 total cpu time spent up to now is 309.7 secs Computing kpt #: 76 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 312.3 secs Computing kpt #: 77 total cpu time spent up to now is 314.8 secs Computing kpt #: 78 total cpu time spent up to now is 316.8 secs Computing kpt #: 79 total cpu time spent up to now is 318.8 secs Computing kpt #: 80 total cpu time spent up to now is 321.0 secs Computing kpt #: 81 total cpu time spent up to now is 323.0 secs Computing kpt #: 82 total cpu time spent up to now is 325.2 secs Computing kpt #: 83 total cpu time spent up to now is 328.7 secs Computing kpt #: 84 total cpu time spent up to now is 330.5 secs Computing kpt #: 85 total cpu time spent up to now is 332.4 secs Computing kpt #: 86 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 335.1 secs Computing kpt #: 87 total cpu time spent up to now is 336.9 secs Computing kpt #: 88 total cpu time spent up to now is 338.9 secs Computing kpt #: 89 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 341.5 secs Computing kpt #: 90 total cpu time spent up to now is 343.5 secs Computing kpt #: 91 total cpu time spent up to now is 345.1 secs Computing kpt #: 92 total cpu time spent up to now is 346.7 secs Computing kpt #: 93 total cpu time spent up to now is 348.6 secs Computing kpt #: 94 total cpu time spent up to now is 350.7 secs Computing kpt #: 95 total cpu time spent up to now is 352.8 secs Computing kpt #: 96 total cpu time spent up to now is 354.8 secs Computing kpt #: 97 total cpu time spent up to now is 356.5 secs Computing kpt #: 98 total cpu time spent up to now is 358.2 secs Computing kpt #: 99 total cpu time spent up to now is 359.9 secs Computing kpt #: 100 total cpu time spent up to now is 361.8 secs Computing kpt #: 101 total cpu time spent up to now is 363.8 secs Computing kpt #: 102 total cpu time spent up to now is 365.6 secs Computing kpt #: 103 total cpu time spent up to now is 367.1 secs Computing kpt #: 104 total cpu time spent up to now is 368.8 secs Computing kpt #: 105 total cpu time spent up to now is 370.6 secs Computing kpt #: 106 total cpu time spent up to now is 372.6 secs Computing kpt #: 107 total cpu time spent up to now is 374.5 secs Computing kpt #: 108 total cpu time spent up to now is 376.2 secs Computing kpt #: 109 total cpu time spent up to now is 378.2 secs Computing kpt #: 110 total cpu time spent up to now is 380.0 secs Computing kpt #: 111 total cpu time spent up to now is 381.7 secs Computing kpt #: 112 total cpu time spent up to now is 383.7 secs Computing kpt #: 113 total cpu time spent up to now is 385.4 secs Computing kpt #: 114 total cpu time spent up to now is 387.4 secs Computing kpt #: 115 total cpu time spent up to now is 389.5 secs Computing kpt #: 116 total cpu time spent up to now is 391.9 secs Computing kpt #: 117 total cpu time spent up to now is 394.0 secs Computing kpt #: 118 total cpu time spent up to now is 396.3 secs Computing kpt #: 119 total cpu time spent up to now is 398.2 secs Computing kpt #: 120 total cpu time spent up to now is 399.8 secs Computing kpt #: 121 total cpu time spent up to now is 401.5 secs Computing kpt #: 122 total cpu time spent up to now is 403.6 secs Computing kpt #: 123 total cpu time spent up to now is 405.9 secs Computing kpt #: 124 total cpu time spent up to now is 408.1 secs Computing kpt #: 125 total cpu time spent up to now is 410.6 secs Computing kpt #: 126 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 413.2 secs Computing kpt #: 127 total cpu time spent up to now is 415.6 secs Computing kpt #: 128 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 418.2 secs Computing kpt #: 129 total cpu time spent up to now is 420.3 secs Computing kpt #: 130 total cpu time spent up to now is 424.7 secs Computing kpt #: 131 total cpu time spent up to now is 426.6 secs Computing kpt #: 132 total cpu time spent up to now is 428.5 secs Computing kpt #: 133 total cpu time spent up to now is 430.1 secs Computing kpt #: 134 total cpu time spent up to now is 431.7 secs Computing kpt #: 135 total cpu time spent up to now is 433.6 secs Computing kpt #: 136 total cpu time spent up to now is 435.1 secs Computing kpt #: 137 total cpu time spent up to now is 436.7 secs Computing kpt #: 138 total cpu time spent up to now is 438.2 secs Computing kpt #: 139 total cpu time spent up to now is 439.8 secs Computing kpt #: 140 total cpu time spent up to now is 441.4 secs Computing kpt #: 141 total cpu time spent up to now is 442.9 secs Computing kpt #: 142 total cpu time spent up to now is 444.6 secs Computing kpt #: 143 total cpu time spent up to now is 446.1 secs Computing kpt #: 144 total cpu time spent up to now is 447.6 secs Computing kpt #: 145 total cpu time spent up to now is 449.2 secs Computing kpt #: 146 total cpu time spent up to now is 450.8 secs Computing kpt #: 147 total cpu time spent up to now is 452.6 secs Computing kpt #: 148 total cpu time spent up to now is 454.2 secs Computing kpt #: 149 total cpu time spent up to now is 455.8 secs Computing kpt #: 150 total cpu time spent up to now is 457.4 secs Computing kpt #: 151 total cpu time spent up to now is 458.9 secs Computing kpt #: 152 total cpu time spent up to now is 460.5 secs Computing kpt #: 153 total cpu time spent up to now is 462.7 secs Computing kpt #: 154 total cpu time spent up to now is 465.0 secs Computing kpt #: 155 total cpu time spent up to now is 466.8 secs Computing kpt #: 156 total cpu time spent up to now is 468.2 secs Computing kpt #: 157 total cpu time spent up to now is 469.5 secs Computing kpt #: 158 total cpu time spent up to now is 473.1 secs Computing kpt #: 159 total cpu time spent up to now is 474.5 secs Computing kpt #: 160 total cpu time spent up to now is 475.8 secs Computing kpt #: 161 total cpu time spent up to now is 476.9 secs Computing kpt #: 162 total cpu time spent up to now is 478.1 secs Computing kpt #: 163 total cpu time spent up to now is 479.2 secs Computing kpt #: 164 total cpu time spent up to now is 480.4 secs Computing kpt #: 165 total cpu time spent up to now is 481.7 secs Computing kpt #: 166 total cpu time spent up to now is 483.1 secs Computing kpt #: 167 total cpu time spent up to now is 484.5 secs Computing kpt #: 168 total cpu time spent up to now is 487.4 secs Computing kpt #: 169 total cpu time spent up to now is 489.1 secs Computing kpt #: 170 total cpu time spent up to now is 490.8 secs Computing kpt #: 171 total cpu time spent up to now is 492.5 secs Computing kpt #: 172 total cpu time spent up to now is 493.8 secs Computing kpt #: 173 total cpu time spent up to now is 495.2 secs Computing kpt #: 174 total cpu time spent up to now is 496.3 secs Computing kpt #: 175 total cpu time spent up to now is 497.6 secs Computing kpt #: 176 total cpu time spent up to now is 498.7 secs Computing kpt #: 177 total cpu time spent up to now is 499.8 secs Computing kpt #: 178 total cpu time spent up to now is 500.9 secs Computing kpt #: 179 total cpu time spent up to now is 502.1 secs Computing kpt #: 180 total cpu time spent up to now is 503.2 secs Computing kpt #: 181 total cpu time spent up to now is 504.3 secs Computing kpt #: 182 total cpu time spent up to now is 505.6 secs Computing kpt #: 183 total cpu time spent up to now is 506.8 secs Computing kpt #: 184 total cpu time spent up to now is 508.2 secs Computing kpt #: 185 total cpu time spent up to now is 509.6 secs Computing kpt #: 186 total cpu time spent up to now is 511.0 secs Computing kpt #: 187 total cpu time spent up to now is 513.9 secs Computing kpt #: 188 total cpu time spent up to now is 515.4 secs Computing kpt #: 189 total cpu time spent up to now is 517.0 secs Computing kpt #: 190 total cpu time spent up to now is 518.7 secs Computing kpt #: 191 total cpu time spent up to now is 520.3 secs Computing kpt #: 192 total cpu time spent up to now is 522.0 secs Computing kpt #: 193 total cpu time spent up to now is 523.8 secs Computing kpt #: 194 total cpu time spent up to now is 525.5 secs Computing kpt #: 195 total cpu time spent up to now is 527.2 secs Computing kpt #: 196 total cpu time spent up to now is 528.6 secs Computing kpt #: 197 total cpu time spent up to now is 530.3 secs Computing kpt #: 198 total cpu time spent up to now is 531.9 secs Computing kpt #: 199 total cpu time spent up to now is 533.6 secs Computing kpt #: 200 total cpu time spent up to now is 536.0 secs Computing kpt #: 201 total cpu time spent up to now is 537.8 secs Computing kpt #: 202 total cpu time spent up to now is 539.6 secs Computing kpt #: 203 total cpu time spent up to now is 541.4 secs Computing kpt #: 204 total cpu time spent up to now is 543.3 secs Computing kpt #: 205 total cpu time spent up to now is 545.1 secs Computing kpt #: 206 total cpu time spent up to now is 547.0 secs Computing kpt #: 207 total cpu time spent up to now is 548.7 secs Computing kpt #: 208 total cpu time spent up to now is 550.5 secs Computing kpt #: 209 total cpu time spent up to now is 552.3 secs Computing kpt #: 210 total cpu time spent up to now is 554.1 secs Computing kpt #: 211 total cpu time spent up to now is 556.0 secs Computing kpt #: 212 total cpu time spent up to now is 558.0 secs Computing kpt #: 213 total cpu time spent up to now is 560.0 secs Computing kpt #: 214 total cpu time spent up to now is 562.1 secs Computing kpt #: 215 total cpu time spent up to now is 564.1 secs Computing kpt #: 216 total cpu time spent up to now is 565.8 secs Computing kpt #: 217 total cpu time spent up to now is 567.9 secs Computing kpt #: 218 total cpu time spent up to now is 570.5 secs Computing kpt #: 219 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 573.1 secs Computing kpt #: 220 total cpu time spent up to now is 575.4 secs Computing kpt #: 221 total cpu time spent up to now is 577.1 secs Computing kpt #: 222 total cpu time spent up to now is 578.8 secs Computing kpt #: 223 total cpu time spent up to now is 580.4 secs Computing kpt #: 224 total cpu time spent up to now is 582.0 secs Computing kpt #: 225 total cpu time spent up to now is 583.7 secs Computing kpt #: 226 total cpu time spent up to now is 585.3 secs Computing kpt #: 227 total cpu time spent up to now is 587.0 secs Computing kpt #: 228 total cpu time spent up to now is 589.0 secs Computing kpt #: 229 total cpu time spent up to now is 590.9 secs Computing kpt #: 230 total cpu time spent up to now is 592.5 secs Computing kpt #: 231 total cpu time spent up to now is 594.2 secs Computing kpt #: 232 total cpu time spent up to now is 596.2 secs Computing kpt #: 233 total cpu time spent up to now is 598.3 secs Computing kpt #: 234 total cpu time spent up to now is 600.3 secs Computing kpt #: 235 total cpu time spent up to now is 602.0 secs Computing kpt #: 236 total cpu time spent up to now is 603.7 secs Computing kpt #: 237 total cpu time spent up to now is 605.3 secs Computing kpt #: 238 total cpu time spent up to now is 606.8 secs Computing kpt #: 239 total cpu time spent up to now is 608.3 secs Computing kpt #: 240 total cpu time spent up to now is 609.8 secs Computing kpt #: 241 total cpu time spent up to now is 611.3 secs Computing kpt #: 242 total cpu time spent up to now is 612.9 secs Computing kpt #: 243 total cpu time spent up to now is 614.4 secs Computing kpt #: 244 total cpu time spent up to now is 615.9 secs Computing kpt #: 245 total cpu time spent up to now is 617.4 secs Computing kpt #: 246 total cpu time spent up to now is 618.9 secs Computing kpt #: 247 total cpu time spent up to now is 620.3 secs Computing kpt #: 248 total cpu time spent up to now is 621.8 secs Computing kpt #: 249 total cpu time spent up to now is 623.3 secs Computing kpt #: 250 total cpu time spent up to now is 624.7 secs Computing kpt #: 251 total cpu time spent up to now is 626.2 secs Computing kpt #: 252 total cpu time spent up to now is 627.6 secs Computing kpt #: 253 total cpu time spent up to now is 629.1 secs Computing kpt #: 254 total cpu time spent up to now is 630.5 secs Computing kpt #: 255 total cpu time spent up to now is 632.0 secs Computing kpt #: 256 total cpu time spent up to now is 633.4 secs Computing kpt #: 257 total cpu time spent up to now is 634.9 secs Computing kpt #: 258 total cpu time spent up to now is 636.7 secs Computing kpt #: 259 total cpu time spent up to now is 638.3 secs Computing kpt #: 260 total cpu time spent up to now is 639.9 secs Computing kpt #: 261 total cpu time spent up to now is 641.5 secs Computing kpt #: 262 total cpu time spent up to now is 643.1 secs Computing kpt #: 263 total cpu time spent up to now is 644.8 secs Computing kpt #: 264 total cpu time spent up to now is 646.4 secs Computing kpt #: 265 total cpu time spent up to now is 648.0 secs Computing kpt #: 266 total cpu time spent up to now is 649.6 secs Computing kpt #: 267 total cpu time spent up to now is 651.2 secs Computing kpt #: 268 total cpu time spent up to now is 652.8 secs Computing kpt #: 269 total cpu time spent up to now is 654.2 secs Computing kpt #: 270 total cpu time spent up to now is 655.6 secs Computing kpt #: 271 total cpu time spent up to now is 657.1 secs Computing kpt #: 272 total cpu time spent up to now is 658.5 secs Computing kpt #: 273 total cpu time spent up to now is 659.9 secs Computing kpt #: 274 total cpu time spent up to now is 661.5 secs Computing kpt #: 275 total cpu time spent up to now is 663.1 secs Computing kpt #: 276 total cpu time spent up to now is 664.4 secs Computing kpt #: 277 total cpu time spent up to now is 665.7 secs Computing kpt #: 278 total cpu time spent up to now is 666.8 secs Computing kpt #: 279 total cpu time spent up to now is 668.1 secs Computing kpt #: 280 total cpu time spent up to now is 669.2 secs Computing kpt #: 281 total cpu time spent up to now is 670.3 secs Computing kpt #: 282 total cpu time spent up to now is 671.6 secs Computing kpt #: 283 total cpu time spent up to now is 672.9 secs Computing kpt #: 284 total cpu time spent up to now is 674.1 secs Computing kpt #: 285 total cpu time spent up to now is 675.4 secs Computing kpt #: 286 total cpu time spent up to now is 676.7 secs Computing kpt #: 287 total cpu time spent up to now is 678.0 secs Computing kpt #: 288 total cpu time spent up to now is 679.3 secs Computing kpt #: 289 total cpu time spent up to now is 680.5 secs Computing kpt #: 290 total cpu time spent up to now is 681.8 secs Computing kpt #: 291 total cpu time spent up to now is 683.1 secs Computing kpt #: 292 total cpu time spent up to now is 684.4 secs Computing kpt #: 293 total cpu time spent up to now is 685.7 secs Computing kpt #: 294 total cpu time spent up to now is 687.0 secs Computing kpt #: 295 total cpu time spent up to now is 688.3 secs Computing kpt #: 296 total cpu time spent up to now is 689.6 secs Computing kpt #: 297 total cpu time spent up to now is 691.0 secs Computing kpt #: 298 total cpu time spent up to now is 692.2 secs Computing kpt #: 299 total cpu time spent up to now is 693.5 secs Computing kpt #: 300 total cpu time spent up to now is 694.9 secs Computing kpt #: 301 total cpu time spent up to now is 696.3 secs Computing kpt #: 302 total cpu time spent up to now is 697.6 secs Computing kpt #: 303 total cpu time spent up to now is 699.3 secs Computing kpt #: 304 total cpu time spent up to now is 701.2 secs Computing kpt #: 305 total cpu time spent up to now is 702.9 secs Computing kpt #: 306 total cpu time spent up to now is 704.6 secs Computing kpt #: 307 total cpu time spent up to now is 706.5 secs Computing kpt #: 308 total cpu time spent up to now is 708.5 secs Computing kpt #: 309 total cpu time spent up to now is 710.5 secs Computing kpt #: 310 total cpu time spent up to now is 712.5 secs Computing kpt #: 311 total cpu time spent up to now is 713.9 secs Computing kpt #: 312 total cpu time spent up to now is 715.0 secs Computing kpt #: 313 total cpu time spent up to now is 716.4 secs Computing kpt #: 314 total cpu time spent up to now is 717.7 secs Computing kpt #: 315 total cpu time spent up to now is 718.9 secs Computing kpt #: 316 total cpu time spent up to now is 720.2 secs Computing kpt #: 317 total cpu time spent up to now is 721.6 secs Computing kpt #: 318 total cpu time spent up to now is 722.9 secs Computing kpt #: 319 total cpu time spent up to now is 724.0 secs Computing kpt #: 320 total cpu time spent up to now is 725.4 secs Computing kpt #: 321 total cpu time spent up to now is 727.2 secs Computing kpt #: 322 total cpu time spent up to now is 729.2 secs Computing kpt #: 323 total cpu time spent up to now is 730.8 secs Computing kpt #: 324 total cpu time spent up to now is 733.6 secs Computing kpt #: 325 total cpu time spent up to now is 735.1 secs Computing kpt #: 326 total cpu time spent up to now is 736.7 secs Computing kpt #: 327 total cpu time spent up to now is 738.2 secs Computing kpt #: 328 total cpu time spent up to now is 739.7 secs Computing kpt #: 329 total cpu time spent up to now is 741.1 secs Computing kpt #: 330 total cpu time spent up to now is 742.6 secs ethr = 3.85E-08, avg # of iterations = 48.7 total cpu time spent up to now is 742.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5589 PWs) bands (ev): -1.5926 -1.5926 0.1628 0.1628 0.8656 0.8656 4.9512 4.9512 5.7492 5.7492 5.9387 5.9387 6.0652 6.0652 6.5738 6.5738 6.5941 6.5941 6.9657 6.9657 6.9815 6.9815 8.6239 8.6239 9.2717 9.2717 9.4300 9.4300 9.4931 9.4931 9.5476 9.5476 9.5858 9.5858 k = 0.0000 0.0000 0.0287 ( 5579 PWs) bands (ev): -1.5910 -1.5910 0.1639 0.1639 0.8673 0.8673 4.9518 4.9518 5.7413 5.7413 5.9331 5.9331 6.0626 6.0626 6.5748 6.5748 6.5956 6.5956 6.9656 6.9656 6.9818 6.9818 8.6273 8.6273 9.2336 9.2336 9.4436 9.4436 9.4754 9.4754 9.5232 9.5232 9.6111 9.6111 k = 0.0000 0.0000 0.0574 ( 5574 PWs) bands (ev): -1.5862 -1.5862 0.1675 0.1675 0.8723 0.8723 4.9535 4.9535 5.7186 5.7186 5.9165 5.9165 6.0547 6.0547 6.5700 6.5700 6.6072 6.6072 6.9620 6.9620 6.9855 6.9855 8.6376 8.6376 9.1546 9.1546 9.4004 9.4004 9.4528 9.4528 9.5550 9.5550 9.6181 9.6181 k = 0.0000 0.0000 0.0861 ( 5580 PWs) bands (ev): -1.5781 -1.5781 0.1734 0.1734 0.8808 0.8808 4.9562 4.9562 5.6830 5.6830 5.8899 5.8899 6.0418 6.0418 6.5562 6.5562 6.6304 6.6304 6.9521 6.9521 6.9946 6.9946 8.6547 8.6547 9.0629 9.0629 9.3174 9.3174 9.4520 9.4520 9.5934 9.5934 9.6169 9.6169 k = 0.0000 0.0000 0.1148 ( 5584 PWs) bands (ev): -1.5669 -1.5669 0.1817 0.1817 0.8926 0.8926 4.9599 4.9599 5.6368 5.6368 5.8541 5.8541 6.0238 6.0238 6.5358 6.5358 6.6606 6.6606 6.9369 6.9369 7.0071 7.0071 8.6782 8.6782 8.9666 8.9666 9.2332 9.2332 9.4480 9.4480 9.6137 9.6137 9.6249 9.6249 k = 0.0000 0.0000 0.1435 ( 5578 PWs) bands (ev): -1.5525 -1.5525 0.1924 0.1924 0.9078 0.9078 4.9641 4.9641 5.5824 5.5824 5.8106 5.8106 6.0010 6.0010 6.5101 6.5101 6.6945 6.6945 6.9170 6.9170 7.0212 7.0212 8.7074 8.7074 8.8689 8.8689 9.1493 9.1493 9.4434 9.4434 9.6117 9.6117 9.6497 9.6497 k = 0.0000 0.0000 0.1722 ( 5576 PWs) bands (ev): -1.5349 -1.5349 0.2054 0.2054 0.9262 0.9262 4.9688 4.9688 5.5219 5.5219 5.7606 5.7606 5.9738 5.9738 6.4800 6.4800 6.7297 6.7297 6.8928 6.8928 7.0353 7.0353 8.7343 8.7343 8.7790 8.7790 9.0665 9.0665 9.4398 9.4398 9.6117 9.6117 9.6709 9.6709 k = 0.0000 0.0000 0.2010 ( 5572 PWs) bands (ev): -1.5142 -1.5142 0.2208 0.2208 0.9480 0.9480 4.9734 4.9734 5.4568 5.4568 5.7053 5.7053 5.9423 5.9423 6.4466 6.4466 6.7644 6.7644 6.8647 6.8647 7.0483 7.0483 8.6641 8.6641 8.7916 8.7916 8.9855 8.9855 9.4386 9.4386 9.6151 9.6151 9.6900 9.6900 k = 0.0000 0.0000 0.2297 ( 5576 PWs) bands (ev): -1.4902 -1.4902 0.2386 0.2386 0.9730 0.9730 4.9774 4.9774 5.3883 5.3883 5.6456 5.6456 5.9069 5.9069 6.4107 6.4107 6.7971 6.7971 6.8331 6.8331 7.0591 7.0591 8.5666 8.5666 8.8345 8.8345 8.9090 8.9090 9.4407 9.4407 9.6226 9.6226 9.7077 9.7077 k = 0.0000 0.0000 0.2584 ( 5576 PWs) bands (ev): -1.4632 -1.4632 0.2587 0.2587 1.0013 1.0013 4.9803 4.9803 5.3175 5.3175 5.5825 5.5825 5.8678 5.8678 6.3735 6.3735 6.7983 6.7983 6.8265 6.8265 7.0670 7.0670 8.4684 8.4684 8.8188 8.8188 8.8994 8.8994 9.4471 9.4471 9.6350 9.6350 9.7241 9.7241 k = 0.0000 0.0000 0.2871 ( 5580 PWs) bands (ev): -1.4330 -1.4330 0.2812 0.2812 1.0327 1.0327 4.9813 4.9813 5.2451 5.2451 5.5168 5.5168 5.8253 5.8253 6.3363 6.3363 6.7610 6.7610 6.8520 6.8520 7.0716 7.0716 8.3708 8.3708 8.7452 8.7452 8.9546 8.9546 9.4585 9.4585 9.6524 9.6524 9.7389 9.7389 k = 0.0000 0.0000 0.3158 ( 5584 PWs) bands (ev): -1.3997 -1.3997 0.3061 0.3061 1.0672 1.0672 4.9796 4.9796 5.1716 5.1716 5.4490 5.4490 5.7795 5.7795 6.3004 6.3004 6.7215 6.7215 6.8728 6.8728 7.0726 7.0726 8.2740 8.2740 8.6707 8.6707 9.0172 9.0172 9.4755 9.4755 9.6751 9.6751 9.7515 9.7515 k = 0.0000 0.0000 0.3445 ( 5578 PWs) bands (ev): -1.3632 -1.3632 0.3333 0.3333 1.1048 1.1048 4.9742 4.9742 5.0975 5.0975 5.3797 5.3797 5.7309 5.7309 6.2671 6.2671 6.6806 6.6806 6.8887 6.8887 7.0698 7.0698 8.1782 8.1782 8.5972 8.5972 9.0846 9.0846 9.4983 9.4983 9.7029 9.7029 9.7613 9.7613 k = 0.0000 0.0000 0.3732 ( 5578 PWs) bands (ev): -1.3238 -1.3238 0.3629 0.3629 1.1453 1.1453 4.9641 4.9641 5.0234 5.0234 5.3093 5.3093 5.6795 5.6795 6.2379 6.2379 6.6387 6.6387 6.8995 6.8995 7.0634 7.0634 8.0834 8.0834 8.5251 8.5251 9.1561 9.1561 9.5269 9.5269 9.7353 9.7353 9.7675 9.7675 k = 0.0000 0.0000 0.4019 ( 5590 PWs) bands (ev): -1.2812 -1.2812 0.3949 0.3949 1.1888 1.1888 4.9424 4.9424 4.9555 4.9555 5.2382 5.2382 5.6256 5.6256 6.2140 6.2140 6.5964 6.5964 6.9053 6.9053 7.0536 7.0536 7.9898 7.9898 8.4543 8.4543 9.2312 9.2312 9.5614 9.5614 9.7668 9.7668 9.7743 9.7743 k = 0.0000 0.0000 0.4306 ( 5584 PWs) bands (ev): -1.2357 -1.2357 0.4292 0.4292 1.2350 1.2350 4.8732 4.8732 4.9293 4.9293 5.1668 5.1668 5.5694 5.5694 6.1965 6.1965 6.5542 6.5542 6.9062 6.9062 7.0406 7.0406 7.8973 7.8973 8.3848 8.3848 9.3095 9.3095 9.6012 9.6012 9.7635 9.7635 9.8135 9.8135 k = 0.0000 0.0000 0.4593 ( 5580 PWs) bands (ev): -1.1871 -1.1871 0.4659 0.4659 1.2840 1.2840 4.7998 4.7998 4.9012 4.9012 5.0952 5.0952 5.5113 5.5113 6.1861 6.1861 6.5127 6.5127 6.9026 6.9026 7.0248 7.0248 7.8060 7.8060 8.3165 8.3165 9.3907 9.3907 9.6461 9.6461 9.7511 9.7511 9.8573 9.8573 k = 0.0000 0.0000 0.4880 ( 5584 PWs) bands (ev): -1.1356 -1.1356 0.5049 0.5049 1.3356 1.3356 4.7268 4.7268 4.8664 4.8664 5.0238 5.0238 5.4514 5.4514 6.1834 6.1834 6.4722 6.4722 6.8948 6.8948 7.0066 7.0066 7.7161 7.7161 8.2493 8.2493 9.4743 9.4743 9.6955 9.6955 9.7292 9.7292 9.9037 9.9037 k = 0.0000 0.0000 0.5167 ( 5592 PWs) bands (ev): -1.0812 -1.0812 0.5463 0.5463 1.3896 1.3896 4.6546 4.6546 4.8251 4.8251 4.9528 4.9528 5.3901 5.3901 6.1883 6.1883 6.4332 6.4332 6.8833 6.8833 6.9863 6.9863 7.6276 7.6276 8.1831 8.1831 9.5597 9.5597 9.6959 9.6959 9.7486 9.7486 9.9519 9.9519 k = 0.0000 0.0000 0.5454 ( 5580 PWs) bands (ev): -1.0239 -1.0239 0.5901 0.5901 1.4459 1.4459 4.5832 4.5832 4.7776 4.7776 4.8823 4.8823 5.3278 5.3278 6.2005 6.2005 6.3958 6.3958 6.8685 6.8685 6.9644 6.9644 7.5407 7.5407 8.1179 8.1179 9.6384 9.6384 9.6572 9.6572 9.8048 9.8048 10.0012 10.0012 k = 0.0000 0.0000 0.5741 ( 5584 PWs) bands (ev): -0.9637 -0.9637 0.6362 0.6362 1.5044 1.5044 4.5129 4.5129 4.7245 4.7245 4.8125 4.8125 5.2648 5.2648 6.2192 6.2192 6.3604 6.3604 6.8510 6.8510 6.9411 6.9411 7.4555 7.4555 8.0537 8.0537 9.5845 9.5845 9.7368 9.7368 9.8634 9.8634 10.0512 10.0512 k = 0.0000 0.0000 0.6029 ( 5570 PWs) bands (ev): -0.9007 -0.9007 0.6846 0.6846 1.5649 1.5649 4.4437 4.4437 4.6666 4.6666 4.7435 4.7435 5.2016 5.2016 6.2435 6.2435 6.3270 6.3270 6.8312 6.8312 6.9169 6.9169 7.3725 7.3725 7.9905 7.9905 9.5053 9.5053 9.8257 9.8257 9.9237 9.9237 10.1010 10.1010 k = 0.0000 0.0000 0.6316 ( 5566 PWs) bands (ev): -0.8349 -0.8349 0.7354 0.7354 1.6272 1.6272 4.3757 4.3757 4.6047 4.6047 4.6755 4.6755 5.1385 5.1385 6.2721 6.2721 6.2958 6.2958 6.8095 6.8095 6.8920 6.8920 7.2923 7.2923 7.9283 7.9283 9.4091 9.4091 9.9148 9.9148 9.9850 9.9850 10.1504 10.1504 k = 0.0000 0.0000 0.6603 ( 5558 PWs) bands (ev): -0.7665 -0.7665 0.7886 0.7886 1.6909 1.6909 4.3090 4.3090 4.5397 4.5397 4.6086 4.6086 5.0761 5.0761 6.2669 6.2669 6.3033 6.3033 6.7864 6.7864 6.8668 6.8668 7.2156 7.2156 7.8671 7.8671 9.2969 9.2969 10.0031 10.0031 10.0466 10.0466 10.1987 10.1987 k = 0.0000 0.0000 0.6890 ( 5548 PWs) bands (ev): -0.6953 -0.6953 0.8440 0.8440 1.7560 1.7560 4.2438 4.2438 4.4722 4.4722 4.5428 4.5428 5.0148 5.0148 6.2402 6.2402 6.3349 6.3349 6.7621 6.7621 6.8413 6.8413 7.1439 7.1439 7.8070 7.8070 9.1706 9.1706 10.0894 10.0894 10.1083 10.1083 10.2457 10.2457 k = 0.0000 0.0000 0.7177 ( 5552 PWs) bands (ev): -0.6216 -0.6216 0.9018 0.9018 1.8220 1.8220 4.1800 4.1800 4.4030 4.4030 4.4783 4.4783 4.9552 4.9552 6.2158 6.2158 6.3638 6.3638 6.7371 6.7371 6.8160 6.8160 7.0796 7.0796 7.7481 7.7481 9.0325 9.0325 10.1666 10.1666 10.1750 10.1750 10.2911 10.2911 k = 0.0000 0.0000 0.7464 ( 5560 PWs) bands (ev): -0.5453 -0.5453 0.9619 0.9619 1.8886 1.8886 4.1177 4.1177 4.3327 4.3327 4.4151 4.4151 4.8977 4.8977 6.1936 6.1936 6.3856 6.3856 6.7116 6.7116 6.7908 6.7908 7.0261 7.0261 7.6905 7.6905 8.8849 8.8849 10.2268 10.2268 10.2523 10.2523 10.3346 10.3346 k = 0.0000 0.0000 0.7751 ( 5564 PWs) bands (ev): -0.4666 -0.4666 1.0244 1.0244 1.9555 1.9555 4.0570 4.0570 4.2618 4.2618 4.3534 4.3534 4.8429 4.8429 6.1736 6.1736 6.3951 6.3951 6.6859 6.6859 6.7661 6.7661 6.9881 6.9881 7.6341 7.6341 8.7300 8.7300 10.2844 10.2844 10.3232 10.3232 10.3761 10.3761 k = 0.0000 0.0000 0.8038 ( 5574 PWs) bands (ev): -0.3854 -0.3854 1.0891 1.0891 2.0222 2.0222 3.9979 3.9979 4.1908 4.1908 4.2932 4.2932 4.7915 4.7915 6.1557 6.1557 6.3869 6.3869 6.6602 6.6602 6.7420 6.7420 6.9702 6.9702 7.5793 7.5793 8.5698 8.5698 10.3396 10.3396 10.3837 10.3837 10.4136 10.4136 k = 0.0000 0.0000 0.8325 ( 5564 PWs) bands (ev): -0.3020 -0.3020 1.1561 1.1561 2.0882 2.0882 3.9405 3.9405 4.1200 4.1200 4.2346 4.2346 4.7439 4.7439 6.1397 6.1397 6.3586 6.3586 6.6346 6.6346 6.7185 6.7185 6.9741 6.9741 7.5259 7.5259 8.4056 8.4056 10.3684 10.3684 10.3956 10.3956 10.4336 10.4336 k = 0.0000 0.0000 0.8612 ( 5556 PWs) bands (ev): -0.2162 -0.2162 1.2254 1.2254 2.1531 2.1531 3.8849 3.8849 4.0500 4.0500 4.1777 4.1777 4.7009 4.7009 6.1256 6.1256 6.3119 6.3119 6.6093 6.6093 6.6957 6.6957 6.9972 6.9972 7.4743 7.4743 8.2390 8.2390 10.2998 10.2998 10.4443 10.4443 10.4692 10.4692 k = 0.0000 0.0000 0.8899 ( 5560 PWs) bands (ev): -0.1284 -0.1284 1.2970 1.2970 2.2162 2.2162 3.8310 3.8310 3.9809 3.9809 4.1225 4.1225 4.6630 4.6630 6.1131 6.1131 6.2510 6.2510 6.5843 6.5843 6.6736 6.6736 7.0344 7.0344 7.4244 7.4244 8.0712 8.0712 10.2250 10.2250 10.4904 10.4904 10.4937 10.4937 k = 0.0000 0.0000 0.9186 ( 5554 PWs) bands (ev): -0.0385 -0.0385 1.3708 1.3708 2.2770 2.2770 3.7789 3.7789 3.9131 3.9131 4.0691 4.0691 4.6310 4.6310 6.1023 6.1023 6.1798 6.1798 6.5600 6.5600 6.6524 6.6524 7.0805 7.0805 7.3765 7.3765 7.9032 7.9032 10.1476 10.1476 10.5017 10.5017 10.5374 10.5374 k = 0.0000 0.0000 0.9473 ( 5558 PWs) bands (ev): 0.0533 0.0533 1.4469 1.4469 2.3347 2.3347 3.7287 3.7287 3.8470 3.8470 4.0175 4.0175 4.6054 4.6054 6.0923 6.0923 6.1018 6.1018 6.5364 6.5364 6.6320 6.6320 7.1306 7.1306 7.3308 7.3308 7.7369 7.7369 10.0700 10.0700 10.5001 10.5001 10.5787 10.5789 k = 0.0000 0.0000 0.9761 ( 5550 PWs) bands (ev): 0.1469 0.1469 1.5251 1.5251 2.3889 2.3889 3.6804 3.6804 3.7826 3.7826 3.9678 3.9678 4.5868 4.5868 6.0170 6.0170 6.0849 6.0849 6.5135 6.5135 6.6126 6.6126 7.1777 7.1777 7.2881 7.2881 7.5762 7.5762 9.9943 9.9943 10.4879 10.4879 10.6128 10.6143 k = 0.0000 0.0000 1.0048 ( 5550 PWs) bands (ev): 0.2421 0.2421 1.6056 1.6056 2.4388 2.4388 3.6340 3.6340 3.7202 3.7202 3.9200 3.9200 4.5759 4.5759 5.9287 5.9287 6.0777 6.0777 6.4915 6.4915 6.5941 6.5941 7.2014 7.2014 7.2511 7.2511 7.4373 7.4373 9.9227 9.9227 10.4659 10.4659 10.6421 10.6431 k = 0.0000 0.0000 1.0335 ( 5572 PWs) bands (ev): 0.3388 0.3388 1.6882 1.6882 2.4839 2.4839 3.5896 3.5896 3.6601 3.6601 3.8742 3.8742 4.5731 4.5731 5.8369 5.8369 6.0714 6.0714 6.4703 6.4703 6.5765 6.5765 7.1484 7.1484 7.2083 7.2083 7.3837 7.3837 9.8574 9.8574 10.4349 10.4349 10.6698 10.6708 k = 0.0000 0.0000 1.0622 ( 5554 PWs) bands (ev): 0.4368 0.4368 1.7729 1.7729 2.5239 2.5239 3.5471 3.5471 3.6024 3.6024 3.8304 3.8304 4.5786 4.5786 5.7421 5.7421 6.0658 6.0658 6.4502 6.4502 6.5599 6.5599 7.0141 7.0141 7.1680 7.1680 7.4107 7.4107 9.8002 9.8002 10.3953 10.3953 10.6967 10.6969 k = 0.0000 0.0000 1.0909 ( 5562 PWs) bands (ev): 0.5359 0.5359 1.8597 1.8597 2.5584 2.5584 3.5065 3.5065 3.5474 3.5474 3.7887 3.7887 4.5927 4.5927 5.6447 5.6447 6.0604 6.0604 6.4310 6.4310 6.5442 6.5442 6.8584 6.8584 7.1332 7.1332 7.4544 7.4544 9.7530 9.7530 10.3480 10.3480 10.7230 10.7230 k = 0.0000 0.0000 1.1196 ( 5556 PWs) bands (ev): 0.6358 0.6358 1.9485 1.9485 2.5874 2.5874 3.4678 3.4678 3.4953 3.4953 3.7490 3.7490 4.6151 4.6151 5.5450 5.5450 6.0552 6.0552 6.4128 6.4128 6.5292 6.5292 6.6993 6.6993 7.1017 7.1017 7.4986 7.4986 9.7173 9.7173 10.2938 10.2938 10.7489 10.7489 k = 0.0000 0.0000 1.1483 ( 5572 PWs) bands (ev): 0.7363 0.7363 2.0392 2.0392 2.6110 2.6110 3.4306 3.4306 3.4467 3.4467 3.7115 3.7115 4.6456 4.6456 5.4433 5.4433 6.0498 6.0498 6.3956 6.3956 6.5106 6.5106 6.5448 6.5448 7.0731 7.0731 7.5390 7.5390 9.6944 9.6944 10.2336 10.2336 10.7746 10.7760 k = 0.0000 0.0000 1.1770 ( 5568 PWs) bands (ev): 0.8370 0.8370 2.1319 2.1319 2.6293 2.6293 3.3927 3.3927 3.4039 3.4039 3.6761 3.6761 4.6835 4.6835 5.3398 5.3398 6.0438 6.0438 6.3767 6.3767 6.3822 6.3822 6.5054 6.5054 7.0476 7.0476 7.5739 7.5739 9.6852 9.6852 10.1686 10.1686 10.8002 10.8003 k = 0.0000 0.0000 1.2057 ( 5564 PWs) bands (ev): 0.9375 0.9375 2.2263 2.2263 2.6430 2.6430 3.3524 3.3524 3.3690 3.3690 3.6428 3.6428 4.7283 4.7283 5.2350 5.2350 6.0369 6.0369 6.2245 6.2245 6.3645 6.3645 6.4930 6.4930 7.0252 7.0252 7.6023 7.6023 9.6902 9.6902 10.0997 10.0997 10.8259 10.8262 k = 0.0000 0.0000 1.2344 ( 5564 PWs) bands (ev): 1.0375 1.0375 2.3223 2.3223 2.6524 2.6524 3.3133 3.3133 3.3384 3.3384 3.6117 3.6117 4.7788 4.7788 5.1291 5.1291 6.0269 6.0269 6.0740 6.0740 6.3505 6.3505 6.4821 6.4821 7.0060 7.0060 7.6239 7.6239 9.7094 9.7094 10.0280 10.0280 10.8516 10.8517 k = 0.0000 0.0000 1.2631 ( 5552 PWs) bands (ev): 1.1363 1.1363 2.4199 2.4199 2.6583 2.6583 3.2772 3.2772 3.3105 3.3105 3.5829 3.5829 4.8339 4.8339 5.0228 5.0228 5.9195 5.9195 6.0226 6.0226 6.3375 6.3375 6.4722 6.4722 6.9899 6.9899 7.6391 7.6391 9.7423 9.7423 9.9547 9.9547 10.8773 10.8796 k = 0.0000 0.0000 1.2918 ( 5552 PWs) bands (ev): 1.2333 1.2333 2.5187 2.5187 2.6612 2.6612 3.2446 3.2446 3.2851 3.2851 3.5563 3.5563 4.8860 4.8860 4.9230 4.9230 5.7741 5.7741 6.0114 6.0114 6.3257 6.3257 6.4633 6.4633 6.9771 6.9771 7.6485 7.6485 9.7877 9.7877 9.8810 9.8810 10.9030 10.9075 k = 0.0000 0.0000 1.3205 ( 5552 PWs) bands (ev): 1.3279 1.3279 2.6182 2.6182 2.6622 2.6622 3.2158 3.2158 3.2620 3.2620 3.5319 3.5319 4.8057 4.8057 4.9584 4.9584 5.6323 5.6323 5.9991 5.9991 6.3149 6.3149 6.4553 6.4553 6.9672 6.9672 7.6527 7.6527 9.8049 9.8049 9.8477 9.8477 10.9187 10.9189 k = 0.0000 0.0000 1.3492 ( 5552 PWs) bands (ev): 1.4191 1.4191 2.6598 2.6598 2.7200 2.7200 3.1909 3.1909 3.2413 3.2413 3.5098 3.5098 4.7002 4.7002 5.0212 5.0212 5.4955 5.4955 5.9850 5.9850 6.3051 6.3051 6.4482 6.4482 6.9602 6.9602 7.6530 7.6530 9.7342 9.7342 9.9140 9.9140 10.8813 10.8813 k = 0.0000 0.0000 1.3780 ( 5548 PWs) bands (ev): 1.5060 1.5060 2.6576 2.6576 2.8205 2.8205 3.1701 3.1701 3.2230 3.2230 3.4900 3.4900 4.5955 4.5955 5.0848 5.0848 5.3646 5.3646 5.9691 5.9691 6.2964 6.2964 6.4419 6.4419 6.9559 6.9559 7.6504 7.6504 9.6652 9.6652 9.9901 9.9901 10.8440 10.8440 k = 0.0000 0.0000 1.4067 ( 5532 PWs) bands (ev): 1.5874 1.5874 2.6543 2.6543 2.9206 2.9206 3.1537 3.1537 3.2073 3.2073 3.4725 3.4725 4.4926 4.4926 5.1467 5.1467 5.2417 5.2417 5.9513 5.9513 6.2887 6.2887 6.4365 6.4365 6.9537 6.9537 7.6457 7.6457 9.6001 9.6001 10.0731 10.0731 10.8088 10.8088 k = 0.0000 0.0000 1.4354 ( 5528 PWs) bands (ev): 1.6620 1.6620 2.6507 2.6507 3.0178 3.0178 3.1426 3.1426 3.1945 3.1945 3.4573 3.4573 4.3926 4.3926 5.1222 5.1222 5.2117 5.2117 5.9319 5.9319 6.2820 6.2820 6.4318 6.4318 6.9534 6.9534 7.6400 7.6400 9.5401 9.5401 10.1609 10.1609 10.7766 10.7766 k = 0.0000 0.0000 1.4641 ( 5536 PWs) bands (ev): 1.7284 1.7284 2.6471 2.6471 3.0980 3.0980 3.1480 3.1480 3.1863 3.1863 3.4444 3.4444 4.2964 4.2964 5.0183 5.0183 5.2680 5.2680 5.9112 5.9112 6.2764 6.2764 6.4279 6.4279 6.9545 6.9545 7.6339 7.6339 9.4867 9.4867 10.2514 10.2514 10.7482 10.7482 k = 0.0000 0.0000 1.4928 ( 5536 PWs) bands (ev): 1.7853 1.7853 2.6438 2.6438 3.1137 3.1137 3.1707 3.1707 3.2269 3.2269 3.4338 3.4338 4.2055 4.2055 4.9261 4.9261 5.3203 5.3203 5.8902 5.8902 6.2718 6.2718 6.4248 6.4248 6.9563 6.9563 7.6281 7.6281 9.4410 9.4410 10.3415 10.3415 10.7241 10.7241 k = 0.0000 0.0000 1.5215 ( 5528 PWs) bands (ev): 1.8313 1.8313 2.6410 2.6410 3.1121 3.1121 3.1671 3.1671 3.3092 3.3092 3.4256 3.4256 4.1223 4.1223 4.8495 4.8495 5.3656 5.3656 5.8700 5.8700 6.2683 6.2683 6.4223 6.4223 6.9584 6.9584 7.6231 7.6231 9.4041 9.4041 10.4271 10.4271 10.7048 10.7048 k = 0.0000 0.0000 1.5502 ( 5530 PWs) bands (ev): 1.8651 1.8651 2.6388 2.6388 3.1102 3.1102 3.1641 3.1641 3.3830 3.3830 3.4197 3.4197 4.0511 4.0511 4.7916 4.7916 5.4014 5.4014 5.8526 5.8526 6.2657 6.2657 6.4206 6.4206 6.9603 6.9603 7.6193 7.6193 9.3769 9.3769 10.5016 10.5016 10.6907 10.6907 k = 0.0000 0.0000 1.5789 ( 5522 PWs) bands (ev): 1.8858 1.8858 2.6375 2.6375 3.1090 3.1090 3.1625 3.1625 3.4160 3.4160 3.4365 3.4365 4.0001 4.0001 4.7554 4.7554 5.4248 5.4248 5.8405 5.8405 6.2642 6.2642 6.4196 6.4196 6.9616 6.9616 7.6169 7.6169 9.3603 9.3603 10.5551 10.5551 10.6820 10.6820 k = 0.0000 0.0000 1.6076 ( 5520 PWs) bands (ev): 1.8927 1.8927 2.6370 2.6370 3.1087 3.1087 3.1621 3.1621 3.4149 3.4149 3.4566 3.4566 3.9810 3.9810 4.7430 4.7430 5.4329 5.4329 5.8361 5.8361 6.2637 6.2637 6.4192 6.4192 6.9621 6.9621 7.6161 7.6161 9.3547 9.3547 10.5750 10.5750 10.6790 10.6790 k = 0.0000 0.0000 1.6076 ( 5520 PWs) bands (ev): 1.8927 1.8927 2.6370 2.6370 3.1087 3.1087 3.1621 3.1621 3.4149 3.4149 3.4566 3.4566 3.9810 3.9810 4.7430 4.7430 5.4329 5.4329 5.8361 5.8361 6.2637 6.2637 6.4192 6.4192 6.9621 6.9621 7.6161 7.6161 9.3547 9.3547 10.5750 10.5750 10.6790 10.6790 k =-0.0089 0.0273 1.6076 ( 5522 PWs) bands (ev): 1.8898 1.8898 2.6248 2.6248 3.1060 3.1060 3.1554 3.1554 3.4236 3.4236 3.4579 3.4579 3.9965 3.9965 4.7427 4.7427 5.4377 5.4377 5.8361 5.8361 6.2604 6.2604 6.4167 6.4167 6.9632 6.9632 7.6200 7.6200 9.3593 9.3593 10.5747 10.5747 10.6740 10.6740 k =-0.0178 0.0545 1.6076 ( 5530 PWs) bands (ev): 1.8807 1.8807 2.5897 2.5897 3.0924 3.0924 3.1439 3.1439 3.4479 3.4479 3.4618 3.4618 4.0406 4.0406 4.7419 4.7419 5.4519 5.4519 5.8362 5.8362 6.2505 6.2505 6.4095 6.4095 6.9665 6.9665 7.6316 7.6316 9.3728 9.3728 10.5737 10.5737 10.6594 10.6594 k =-0.0268 0.0818 1.6076 ( 5530 PWs) bands (ev): 1.8653 1.8653 2.5358 2.5358 3.0606 3.0606 3.1409 3.1409 3.4682 3.4682 3.4843 3.4843 4.1074 4.1074 4.7406 4.7406 5.4744 5.4744 5.8364 5.8364 6.2346 6.2346 6.3985 6.3985 6.9720 6.9720 7.6506 7.6506 9.3946 9.3946 10.5718 10.5718 10.6366 10.6366 k =-0.0268 0.0818 1.6076 ( 5530 PWs) bands (ev): 1.8653 1.8653 2.5358 2.5358 3.0606 3.0606 3.1409 3.1409 3.4682 3.4682 3.4843 3.4843 4.1074 4.1074 4.7406 4.7406 5.4744 5.4744 5.8364 5.8364 6.2346 6.2346 6.3985 6.3985 6.9720 6.9720 7.6506 7.6506 9.3946 9.3946 10.5718 10.5718 10.6366 10.6366 k =-0.0330 0.1008 1.5876 ( 5534 PWs) bands (ev): 1.8476 1.8476 2.4898 2.4898 3.0226 3.0226 3.1514 3.1514 3.4683 3.4683 3.5147 3.5147 4.1704 4.1704 4.7454 4.7454 5.4908 5.4908 5.8379 5.8379 6.2205 6.2205 6.3903 6.3903 6.9769 6.9769 7.6683 7.6683 9.4167 9.4167 10.5577 10.5577 10.6186 10.6186 k =-0.0392 0.1199 1.5676 ( 5534 PWs) bands (ev): 1.8218 1.8218 2.4392 2.4392 2.9685 2.9685 3.1749 3.1749 3.4612 3.4612 3.5480 3.5480 4.2494 4.2494 4.7616 4.7616 5.5035 5.5035 5.8403 5.8403 6.2049 6.2049 6.3848 6.3848 6.9825 6.9825 7.6899 7.6899 9.4464 9.4464 10.5195 10.5195 10.6016 10.6016 k =-0.0455 0.1389 1.5476 ( 5540 PWs) bands (ev): 1.7892 1.7892 2.3851 2.3851 2.9049 2.9049 3.2019 3.2019 3.4542 3.4542 3.5827 3.5827 4.3394 4.3394 4.7884 4.7884 5.5138 5.5138 5.8400 5.8400 6.1880 6.1880 6.3849 6.3849 6.9889 6.9889 7.7149 7.7149 9.4825 9.4825 10.4633 10.4633 10.5866 10.5866 k =-0.0517 0.1579 1.5275 ( 5536 PWs) bands (ev): 1.7513 1.7513 2.3287 2.3287 2.8353 2.8353 3.2222 3.2222 3.4570 3.4570 3.6175 3.6175 4.4367 4.4367 4.8248 4.8248 5.5232 5.5232 5.8334 5.8334 6.1707 6.1707 6.3937 6.3937 6.9962 6.9962 7.7429 7.7429 9.5233 9.5233 10.3973 10.3973 10.5749 10.5749 k =-0.0579 0.1769 1.5075 ( 5542 PWs) bands (ev): 1.7093 1.7093 2.2708 2.2708 2.7623 2.7623 3.2252 3.2252 3.4793 3.4793 3.6514 3.6514 4.5390 4.5390 4.8696 4.8696 5.5331 5.5331 5.8179 5.8179 6.1533 6.1533 6.4133 6.4133 7.0043 7.0043 7.7736 7.7736 9.5673 9.5673 10.3274 10.3274 10.5677 10.5677 k =-0.0641 0.1960 1.4875 ( 5548 PWs) bands (ev): 1.6644 1.6644 2.2120 2.2120 2.6872 2.6872 3.2091 3.2091 3.5232 3.5232 3.6837 3.6837 4.6445 4.6445 4.9214 4.9214 5.5447 5.5447 5.7927 5.7927 6.1369 6.1369 6.4443 6.4443 7.0132 7.0132 7.8065 7.8065 9.6124 9.6124 10.2573 10.2573 10.5662 10.5662 k =-0.0704 0.2150 1.4675 ( 5546 PWs) bands (ev): 1.6174 1.6174 2.1529 2.1529 2.6113 2.6113 3.1794 3.1794 3.5827 3.5827 3.7136 3.7136 4.7518 4.7518 4.9792 4.9792 5.5585 5.5585 5.7588 5.7588 6.1221 6.1221 6.4858 6.4858 7.0230 7.0230 7.8412 7.8412 9.6572 9.6572 10.1892 10.1892 10.5712 10.5712 k =-0.0766 0.2340 1.4475 ( 5545 PWs) bands (ev): 1.5692 1.5692 2.0938 2.0938 2.5353 2.5353 3.1417 3.1417 3.6520 3.6520 3.7405 3.7405 4.8598 4.8598 5.0416 5.0416 5.5742 5.5742 5.7189 5.7189 6.1101 6.1101 6.5364 6.5364 7.0335 7.0335 7.8771 7.8771 9.7000 9.7000 10.1245 10.1245 10.5830 10.5830 k =-0.0828 0.2531 1.4274 ( 5543 PWs) bands (ev): 1.5203 1.5203 2.0352 2.0352 2.4597 2.4597 3.0994 3.0994 3.7276 3.7276 3.7644 3.7644 4.9674 4.9674 5.1076 5.1076 5.5870 5.5870 5.6801 5.6801 6.1023 6.1023 6.5944 6.5944 7.0446 7.0446 7.9139 7.9139 9.7400 9.7400 10.0644 10.0644 10.6013 10.6013 k =-0.0890 0.2721 1.4074 ( 5539 PWs) bands (ev): 1.4712 1.4712 1.9772 1.9772 2.3851 2.3851 3.0545 3.0545 3.7832 3.7832 3.8088 3.8088 5.0734 5.0734 5.1757 5.1757 5.5764 5.5764 5.6649 5.6649 6.1004 6.1004 6.6584 6.6584 7.0563 7.0563 7.9511 7.9511 9.7765 9.7765 10.0098 10.0098 10.6250 10.6250 k =-0.0953 0.2911 1.3874 ( 5545 PWs) bands (ev): 1.4223 1.4223 1.9201 1.9201 2.3117 2.3117 3.0081 3.0081 3.7999 3.7999 3.8912 3.8912 5.1767 5.1767 5.2446 5.2446 5.5333 5.5333 5.6840 5.6840 6.1063 6.1063 6.7272 6.7272 7.0684 7.0684 7.9882 7.9882 9.8098 9.8098 9.9613 9.9613 10.6520 10.6520 k =-0.1015 0.3101 1.3674 ( 5551 PWs) bands (ev): 1.3740 1.3740 1.8641 1.8641 2.2399 2.2399 2.9612 2.9612 3.8124 3.8124 3.9757 3.9757 5.2753 5.2753 5.3130 5.3130 5.4788 5.4788 5.7177 5.7177 6.1224 6.1224 6.7997 6.7997 7.0808 7.0808 8.0249 8.0249 9.8401 9.8401 9.9200 9.9200 10.6799 10.6799 k =-0.1077 0.3292 1.3474 ( 5551 PWs) bands (ev): 1.3265 1.3265 1.8094 1.8094 2.1698 2.1698 2.9143 2.9143 3.8212 3.8212 4.0611 4.0611 5.3608 5.3608 5.3858 5.3858 5.4219 5.4219 5.7587 5.7587 6.1513 6.1513 6.8752 6.8752 7.0937 7.0937 8.0609 8.0609 9.8647 9.8647 9.8901 9.8901 10.7059 10.7059 k =-0.1139 0.3482 1.3273 ( 5553 PWs) bands (ev): 1.2800 1.2800 1.7561 1.7561 2.1016 2.1016 2.8677 2.8677 3.8265 3.8265 4.1465 4.1465 5.3592 5.3592 5.4240 5.4240 5.4754 5.4754 5.8052 5.8052 6.1948 6.1948 6.9523 6.9523 7.1075 7.1075 8.0959 8.0959 9.8536 9.8536 9.9033 9.9033 10.7279 10.7279 k =-0.1202 0.3672 1.3073 ( 5555 PWs) bands (ev): 1.2346 1.2346 1.7043 1.7043 2.0355 2.0355 2.8218 2.8218 3.8285 3.8285 4.2309 4.2309 5.3003 5.3003 5.4723 5.4723 5.5654 5.5654 5.8564 5.8564 6.2536 6.2536 7.0281 7.0281 7.1248 7.1248 8.1299 8.1299 9.8356 9.8356 9.9321 9.9321 10.7439 10.7439 k =-0.1264 0.3862 1.2873 ( 5551 PWs) bands (ev): 1.1906 1.1906 1.6542 1.6542 1.9716 1.9716 2.7770 2.7770 3.8275 3.8275 4.3135 4.3135 5.2414 5.2414 5.5123 5.5123 5.6545 5.6545 5.9117 5.9117 6.3265 6.3265 7.0893 7.0893 7.1581 7.1581 8.1630 8.1630 9.8247 9.8247 9.9637 9.9637 10.7510 10.7510 k =-0.1326 0.4053 1.2673 ( 5548 PWs) bands (ev): 1.1480 1.1480 1.6057 1.6057 1.9099 1.9099 2.7333 2.7333 3.8239 3.8239 4.3933 4.3933 5.1837 5.1837 5.5461 5.5461 5.7425 5.7425 5.9704 5.9704 6.4113 6.4113 7.1183 7.1183 7.2250 7.2250 8.1954 8.1954 9.8215 9.8215 9.9980 9.9980 10.7484 10.7484 k =-0.1389 0.4243 1.2473 ( 5550 PWs) bands (ev): 1.1070 1.1070 1.5591 1.5591 1.8507 1.8507 2.6909 2.6909 3.8179 3.8179 4.4689 4.4689 5.1275 5.1275 5.5766 5.5766 5.8293 5.8293 6.0320 6.0320 6.5048 6.5048 7.1327 7.1327 7.3073 7.3073 8.2278 8.2278 9.8261 9.8261 10.0357 10.0357 10.7419 10.7419 k =-0.1451 0.4433 1.2272 ( 5552 PWs) bands (ev): 1.0676 1.0676 1.5143 1.5143 1.7939 1.7939 2.6501 2.6501 3.8098 3.8098 4.5394 4.5394 5.0732 5.0732 5.6067 5.6067 5.9151 5.9151 6.0960 6.0960 6.6039 6.6039 7.1431 7.1431 7.3943 7.3943 8.2610 8.2610 9.8380 9.8380 10.0772 10.0772 10.7343 10.7343 k =-0.1513 0.4624 1.2072 ( 5556 PWs) bands (ev): 1.0298 1.0298 1.4715 1.4715 1.7397 1.7397 2.6108 2.6108 3.8001 3.8001 4.6036 4.6036 5.0211 5.0211 5.6390 5.6390 5.9996 5.9996 6.1618 6.1618 6.7059 6.7059 7.1515 7.1515 7.4837 7.4837 8.2961 8.2961 9.8566 9.8566 10.1227 10.1227 10.7265 10.7265 k =-0.1575 0.4814 1.1872 ( 5560 PWs) bands (ev): 0.9939 0.9939 1.4307 1.4307 1.6881 1.6881 2.5733 2.5733 3.7890 3.7890 4.6604 4.6604 4.9713 4.9713 5.6755 5.6755 6.0825 6.0825 6.2288 6.2288 6.8082 6.8082 7.1586 7.1586 7.5747 7.5747 8.3345 8.3345 9.8812 9.8812 10.1721 10.1721 10.7185 10.7186 k =-0.1638 0.5004 1.1672 ( 5560 PWs) bands (ev): 0.9598 0.9598 1.3919 1.3919 1.6391 1.6391 2.5375 2.5375 3.7768 3.7768 4.7092 4.7092 4.9242 4.9242 5.7177 5.7177 6.1636 6.1636 6.2967 6.2967 6.9085 6.9085 7.1644 7.1644 7.6670 7.6670 8.3777 8.3777 9.9109 9.9109 10.2255 10.2255 10.7107 10.7107 k =-0.1700 0.5194 1.1472 ( 5570 PWs) bands (ev): 0.9276 0.9276 1.3553 1.3553 1.5929 1.5929 2.5037 2.5037 3.7638 3.7638 4.7496 4.7496 4.8797 4.8797 5.7663 5.7663 6.2423 6.2423 6.3647 6.3647 7.0049 7.0049 7.1692 7.1692 7.7605 7.7605 8.4272 8.4272 9.9445 9.9445 10.2820 10.2820 10.7029 10.7030 k =-0.1762 0.5385 1.1271 ( 5568 PWs) bands (ev): 0.8972 0.8972 1.3208 1.3208 1.5494 1.5494 2.4718 2.4718 3.7504 3.7504 4.7819 4.7819 4.8382 4.8382 5.8211 5.8211 6.3182 6.3182 6.4325 6.4325 7.0955 7.0955 7.1733 7.1733 7.8548 7.8548 8.4847 8.4847 9.9808 9.9808 10.3402 10.3402 10.6903 10.6906 k =-0.1824 0.5575 1.1071 ( 5572 PWs) bands (ev): 0.8689 0.8689 1.2886 1.2886 1.5087 1.5087 2.4419 2.4419 3.7366 3.7366 4.7971 4.7971 4.8093 4.8093 5.8816 5.8816 6.3906 6.3906 6.4995 6.4995 7.1701 7.1701 7.1855 7.1855 7.9499 7.9499 8.5515 8.5515 10.0185 10.0185 10.3952 10.3952 10.6544 10.6544 k =-0.1887 0.5765 1.0871 ( 5570 PWs) bands (ev): 0.8425 0.8425 1.2585 1.2585 1.4710 1.4710 2.4140 2.4140 3.7229 3.7229 4.7628 4.7628 4.8265 4.8265 5.9466 5.9466 6.4591 6.4591 6.5650 6.5650 7.1766 7.1766 7.2573 7.2573 8.0456 8.0456 8.6283 8.6283 10.0561 10.0561 10.4314 10.4314 10.6253 10.6253 k =-0.1949 0.5955 1.0671 ( 5566 PWs) bands (ev): 0.8181 0.8181 1.2308 1.2308 1.4361 1.4361 2.3882 2.3882 3.7094 3.7094 4.7299 4.7299 4.8397 4.8397 6.0147 6.0147 6.5229 6.5229 6.6287 6.6287 7.1780 7.1780 7.3254 7.3254 8.1418 8.1418 8.7156 8.7156 10.0919 10.0919 10.4185 10.4185 10.6396 10.6396 k =-0.2011 0.6146 1.0471 ( 5562 PWs) bands (ev): 0.7957 0.7957 1.2053 1.2053 1.4041 1.4041 2.3646 2.3646 3.6963 3.6963 4.7000 4.7000 4.8488 4.8488 6.0845 6.0845 6.5814 6.5814 6.6898 6.6898 7.1785 7.1785 7.3861 7.3861 8.2381 8.2381 8.8128 8.8128 10.1240 10.1240 10.3624 10.3624 10.6758 10.6759 k =-0.2073 0.6336 1.0270 ( 5567 PWs) bands (ev): 0.7755 0.7755 1.1822 1.1822 1.3751 1.3751 2.3431 2.3431 3.6838 3.6838 4.6729 4.6729 4.8545 4.8545 6.1544 6.1544 6.6340 6.6340 6.7479 6.7479 7.1782 7.1782 7.4397 7.4397 8.3344 8.3344 8.9192 8.9192 10.1503 10.1503 10.2886 10.2886 10.6741 10.6741 k =-0.2136 0.6526 1.0070 ( 5573 PWs) bands (ev): 0.7573 0.7573 1.1615 1.1615 1.3490 1.3490 2.3238 2.3238 3.6721 3.6721 4.6487 4.6487 4.8579 4.8579 6.2231 6.2231 6.6801 6.6801 6.8024 6.8024 7.1773 7.1773 7.4871 7.4871 8.4302 8.4302 9.0336 9.0336 10.1671 10.1671 10.2096 10.2096 10.6698 10.6698 k =-0.2198 0.6717 0.9870 ( 5567 PWs) bands (ev): 0.7412 0.7412 1.1431 1.1431 1.3260 1.3260 2.3067 2.3067 3.6615 3.6615 4.6275 4.6275 4.8595 4.8595 6.2891 6.2891 6.7194 6.7194 6.8528 6.8528 7.1759 7.1759 7.5289 7.5289 8.5250 8.5250 9.1542 9.1542 10.1191 10.1191 10.1831 10.1831 10.6600 10.6600 k =-0.2260 0.6907 0.9670 ( 5565 PWs) bands (ev): 0.7272 0.7272 1.1271 1.1271 1.3060 1.3060 2.2919 2.2919 3.6519 3.6519 4.6092 4.6092 4.8599 4.8599 6.3510 6.3510 6.7517 6.7517 6.8984 6.8984 7.1738 7.1738 7.5657 7.5657 8.6181 8.6181 9.2795 9.2795 10.0345 10.0345 10.1822 10.1822 10.6349 10.6349 k =-0.2323 0.7097 0.9469 ( 5567 PWs) bands (ev): 0.7154 0.7154 1.1136 1.1136 1.2891 1.2891 2.2793 2.2793 3.6436 3.6436 4.5937 4.5937 4.8595 4.8595 6.4075 6.4075 6.7770 6.7770 6.9388 6.9388 7.1713 7.1713 7.5977 7.5977 8.7083 8.7083 9.4073 9.4073 9.9500 9.9500 10.1727 10.1727 10.5955 10.5955 k =-0.2385 0.7287 0.9269 ( 5566 PWs) bands (ev): 0.7057 0.7057 1.1025 1.1025 1.2752 1.2752 2.2690 2.2690 3.6366 3.6366 4.5811 4.5811 4.8588 4.8588 6.4570 6.4570 6.7958 6.7958 6.9734 6.9734 7.1683 7.1683 7.6248 7.6248 8.7937 8.7937 9.5354 9.5354 9.8688 9.8688 10.1551 10.1551 10.5515 10.5515 k =-0.2447 0.7478 0.9069 ( 5560 PWs) bands (ev): 0.6981 0.6981 1.0939 1.0939 1.2643 1.2643 2.2609 2.2609 3.6311 3.6311 4.5713 4.5713 4.8580 4.8580 6.4981 6.4981 6.8086 6.8086 7.0018 7.0018 7.1650 7.1650 7.6466 7.6466 8.8713 8.8713 9.6598 9.6598 9.7957 9.7957 10.1305 10.1305 10.5038 10.5038 k =-0.2509 0.7668 0.8869 ( 5556 PWs) bands (ev): 0.6927 0.6927 1.0877 1.0877 1.2566 1.2566 2.2552 2.2552 3.6272 3.6272 4.5644 4.5644 4.8573 4.8573 6.5291 6.5291 6.8165 6.8165 7.0231 7.0231 7.1619 7.1619 7.6627 7.6627 8.9361 8.9361 9.7226 9.7226 9.7900 9.7900 10.0980 10.0980 10.4536 10.4536 k =-0.2572 0.7858 0.8669 ( 5564 PWs) bands (ev): 0.6895 0.6895 1.0840 1.0840 1.2520 1.2520 2.2517 2.2517 3.6247 3.6247 4.5602 4.5602 4.8568 4.8568 6.5486 6.5486 6.8206 6.8206 7.0365 7.0365 7.1595 7.1595 7.6725 7.6725 8.9808 8.9808 9.6836 9.6836 9.8937 9.8937 10.0526 10.0526 10.4116 10.4116 k =-0.2634 0.8048 0.8468 ( 5568 PWs) bands (ev): 0.6884 0.6884 1.0828 1.0828 1.2504 1.2504 2.2506 2.2506 3.6239 3.6239 4.5588 4.5588 4.8567 4.8567 6.5553 6.5553 6.8218 6.8218 7.0411 7.0411 7.1586 7.1586 7.6759 7.6759 8.9970 8.9970 9.6682 9.6682 9.9717 9.9717 9.9977 9.9977 10.3946 10.3946 k =-0.2634 0.8048 0.8468 ( 5568 PWs) bands (ev): 0.6884 0.6884 1.0828 1.0828 1.2504 1.2504 2.2506 2.2506 3.6239 3.6239 4.5588 4.5588 4.8567 4.8567 6.5553 6.5553 6.8218 6.8218 7.0411 7.0411 7.1586 7.1586 7.6759 7.6759 8.9970 8.9970 9.6682 9.6682 9.9717 9.9717 9.9977 9.9977 10.3946 10.3946 k =-0.2571 0.7857 0.8267 ( 5554 PWs) bands (ev): 0.6937 0.6937 1.1828 1.1828 1.2233 1.2233 2.1728 2.1728 3.5270 3.5270 4.6241 4.6241 4.9288 4.9288 6.5544 6.5544 6.7757 6.7757 7.0264 7.0264 7.1429 7.1429 7.7072 7.7072 8.9602 8.9602 9.6337 9.6337 9.9999 9.9999 10.0293 10.0293 10.3957 10.3957 k =-0.2508 0.7665 0.8065 ( 5563 PWs) bands (ev): 0.6595 0.6595 1.2349 1.2349 1.2848 1.2848 2.1003 2.1003 3.4296 3.4296 4.6923 4.6923 5.0031 5.0031 6.5552 6.5552 6.7265 6.7265 7.0142 7.0142 7.1292 7.1292 7.7352 7.7352 8.9215 8.9215 9.5943 9.5943 10.0201 10.0201 10.0575 10.0575 10.4097 10.4097 k =-0.2446 0.7474 0.7864 ( 5559 PWs) bands (ev): 0.5953 0.5953 1.2750 1.2750 1.3867 1.3867 2.0356 2.0356 3.3334 3.3334 4.7621 4.7621 5.0791 5.0791 6.5576 6.5576 6.6748 6.6748 7.0047 7.0047 7.1174 7.1174 7.7596 7.7596 8.8815 8.8815 9.5504 9.5504 10.0389 10.0389 10.0684 10.0684 10.4401 10.4401 k =-0.2383 0.7282 0.7662 ( 5559 PWs) bands (ev): 0.5142 0.5142 1.3255 1.3255 1.4887 1.4887 1.9832 1.9832 3.2395 3.2395 4.8329 4.8329 5.1566 5.1566 6.5614 6.5614 6.6211 6.6211 6.9975 6.9975 7.1074 7.1074 7.7805 7.7805 8.8404 8.8404 9.5024 9.5024 10.0363 10.0363 10.0771 10.0771 10.4852 10.4852 k =-0.2320 0.7090 0.7460 ( 5571 PWs) bands (ev): 0.4246 0.4246 1.3708 1.3708 1.5899 1.5899 1.9502 1.9502 3.1492 3.1492 4.9039 4.9039 5.2352 5.2352 6.5622 6.5622 6.5704 6.5704 6.9927 6.9927 7.0992 7.0992 7.7977 7.7977 8.7987 8.7987 9.4511 9.4511 9.9930 9.9930 10.1035 10.1035 10.5235 10.5235 k =-0.2258 0.6899 0.7259 ( 5577 PWs) bands (ev): 0.3314 0.3314 1.3974 1.3974 1.6891 1.6891 1.9455 1.9455 3.0640 3.0640 4.9749 4.9749 5.3144 5.3144 6.5091 6.5091 6.5740 6.5740 6.9901 6.9901 7.0927 7.0927 7.8114 7.8114 8.7567 8.7567 9.3969 9.3969 9.9251 9.9251 10.1369 10.1369 10.5233 10.5233 k =-0.2195 0.6707 0.7057 ( 5583 PWs) bands (ev): 0.2369 0.2369 1.3972 1.3972 1.7843 1.7843 1.9749 1.9749 2.9862 2.9862 5.0454 5.0454 5.3939 5.3939 6.4528 6.4528 6.5819 6.5819 6.9896 6.9896 7.0878 7.0878 7.8220 7.8220 8.7149 8.7149 9.3406 9.3406 9.8413 9.8413 10.1754 10.1754 10.5153 10.5154 k =-0.2132 0.6515 0.6855 ( 5573 PWs) bands (ev): 0.1425 0.1425 1.3725 1.3725 1.8725 1.8725 2.0348 2.0348 2.9190 2.9190 5.1151 5.1151 5.4730 5.4730 6.3968 6.3968 6.5909 6.5909 6.9911 6.9911 7.0845 7.0845 7.8297 7.8297 8.6737 8.6737 9.2828 9.2828 9.7477 9.7477 10.2186 10.2186 10.4921 10.4921 k =-0.2069 0.6324 0.6654 ( 5585 PWs) bands (ev): 0.0490 0.0490 1.3309 1.3309 1.9492 1.9492 2.1166 2.1166 2.8671 2.8671 5.1836 5.1836 5.5508 5.5508 6.3421 6.3421 6.6008 6.6008 6.9943 6.9943 7.0825 7.0825 7.8351 7.8351 8.6335 8.6335 9.2241 9.2241 9.6490 9.6490 10.2662 10.2662 10.4385 10.4385 k =-0.2007 0.6132 0.6452 ( 5587 PWs) bands (ev): -0.0431 -0.0431 1.2798 1.2798 2.0078 2.0078 2.2126 2.2126 2.8369 2.8369 5.2506 5.2506 5.6260 5.6260 6.2902 6.2902 6.6114 6.6114 6.9990 6.9990 7.0818 7.0818 7.8387 7.8387 8.5947 8.5947 9.1654 9.1654 9.5483 9.5483 10.3175 10.3175 10.3786 10.3786 k =-0.1944 0.5941 0.6251 ( 5593 PWs) bands (ev): -0.1334 -0.1334 1.2237 1.2237 2.0416 2.0416 2.3179 2.3179 2.8354 2.8354 5.3158 5.3158 5.6963 5.6963 6.2434 6.2434 6.6225 6.6225 7.0051 7.0051 7.0822 7.0822 7.8412 7.8412 8.5578 8.5578 9.1072 9.1072 9.4477 9.4477 10.3185 10.3185 10.3720 10.3720 k =-0.1881 0.5749 0.6049 ( 5597 PWs) bands (ev): -0.2218 -0.2218 1.1652 1.1652 2.0472 2.0472 2.4298 2.4298 2.8658 2.8658 5.3790 5.3790 5.7575 5.7575 6.2055 6.2055 6.6337 6.6337 7.0123 7.0123 7.0836 7.0836 7.8432 7.8432 8.5231 8.5231 9.0503 9.0503 9.3489 9.3489 10.2597 10.2597 10.4288 10.4288 k =-0.1819 0.5557 0.5847 ( 5591 PWs) bands (ev): -0.3079 -0.3079 1.1060 1.1060 2.0273 2.0273 2.5464 2.5464 2.9255 2.9255 5.4399 5.4399 5.8029 5.8029 6.1834 6.1834 6.6449 6.6449 7.0203 7.0203 7.0857 7.0857 7.8454 7.8454 8.4912 8.4912 8.9954 8.9954 9.2530 9.2530 10.2025 10.2025 10.4870 10.4870 k =-0.1756 0.5366 0.5646 ( 5599 PWs) bands (ev): -0.3918 -0.3918 1.0469 1.0469 1.9885 1.9885 2.6666 2.6666 3.0078 3.0078 5.4982 5.4982 5.8240 5.8240 6.1852 6.1852 6.6557 6.6557 7.0288 7.0288 7.0883 7.0883 7.8485 7.8485 8.4624 8.4624 8.9431 8.9431 9.1612 9.1612 10.1471 10.1471 10.5453 10.5453 k =-0.1693 0.5174 0.5444 ( 5601 PWs) bands (ev): -0.4732 -0.4732 0.9886 0.9886 1.9376 1.9376 2.7897 2.7897 3.1061 3.1061 5.5536 5.5536 5.8183 5.8183 6.2130 6.2130 6.6659 6.6659 7.0375 7.0375 7.0910 7.0910 7.8533 7.8533 8.4373 8.4373 8.8942 8.8942 9.0743 9.0743 10.0938 10.0938 10.6025 10.6025 k =-0.1630 0.4982 0.5242 ( 5605 PWs) bands (ev): -0.5521 -0.5521 0.9315 0.9315 1.8795 1.8795 2.9151 2.9151 3.2154 3.2154 5.6060 5.6060 5.7929 5.7929 6.2597 6.2597 6.6750 6.6750 7.0461 7.0461 7.0937 7.0937 7.8603 7.8603 8.4163 8.4163 8.8492 8.8492 8.9932 8.9932 10.0424 10.0424 10.6568 10.6568 k =-0.1568 0.4791 0.5041 ( 5593 PWs) bands (ev): -0.6285 -0.6285 0.8758 0.8758 1.8175 1.8175 3.0423 3.0423 3.3323 3.3323 5.6551 5.6551 5.7562 5.7562 6.3161 6.3161 6.6830 6.6830 7.0542 7.0542 7.0960 7.0960 7.8702 7.8702 8.3997 8.3997 8.8087 8.8087 8.9188 8.9188 9.9931 9.9931 10.7065 10.7065 k =-0.1505 0.4599 0.4839 ( 5595 PWs) bands (ev): -0.7022 -0.7022 0.8218 0.8218 1.7538 1.7538 3.1710 3.1710 3.4547 3.4547 5.6994 5.6994 5.7155 5.7155 6.3759 6.3759 6.6895 6.6895 7.0615 7.0615 7.0976 7.0976 7.8836 7.8836 8.3881 8.3881 8.7733 8.7733 8.8518 8.8518 9.9456 9.9456 10.7430 10.7430 k =-0.1442 0.4408 0.4638 ( 5599 PWs) bands (ev): -0.7732 -0.7732 0.7695 0.7695 1.6897 1.6897 3.3009 3.3009 3.5811 3.5811 5.6689 5.6689 5.7439 5.7439 6.4355 6.4355 6.6943 6.6943 7.0677 7.0677 7.0982 7.0982 7.9007 7.9007 8.3817 8.3817 8.7431 8.7431 8.7934 8.7934 9.9001 9.9001 10.7600 10.7601 k =-0.1380 0.4216 0.4436 ( 5603 PWs) bands (ev): -0.8415 -0.8415 0.7191 0.7191 1.6261 1.6261 3.4315 3.4315 3.7104 3.7104 5.6238 5.6238 5.7826 5.7826 6.4923 6.4923 6.6974 6.6974 7.0725 7.0725 7.0975 7.0975 7.9221 7.9221 8.3808 8.3808 8.7180 8.7180 8.7448 8.7448 9.8564 9.8564 10.7718 10.7719 k =-0.1317 0.4024 0.4234 ( 5605 PWs) bands (ev): -0.9070 -0.9070 0.6707 0.6707 1.5637 1.5637 3.5628 3.5628 3.8420 3.8420 5.5791 5.5791 5.8179 5.8179 6.5449 6.5449 6.6986 6.6986 7.0758 7.0758 7.0953 7.0953 7.9480 7.9480 8.3858 8.3858 8.6949 8.6949 8.7101 8.7101 9.8145 9.8145 10.7776 10.7776 k =-0.1254 0.3833 0.4033 ( 5593 PWs) bands (ev): -0.9697 -0.9697 0.6242 0.6242 1.5029 1.5029 3.6941 3.6941 3.9752 3.9752 5.5355 5.5355 5.8498 5.8498 6.5918 6.5918 6.6981 6.6981 7.0774 7.0774 7.0916 7.0916 7.9785 7.9785 8.3967 8.3967 8.6706 8.6706 8.6934 8.6934 9.7745 9.7745 10.7766 10.7766 k =-0.1192 0.3641 0.3831 ( 5601 PWs) bands (ev): -1.0295 -1.0295 0.5799 0.5799 1.4441 1.4441 3.8253 3.8253 4.1095 4.1095 5.4934 5.4934 5.8783 5.8783 6.6322 6.6322 6.6959 6.6959 7.0771 7.0771 7.0862 7.0862 8.0136 8.0136 8.4136 8.4136 8.6536 8.6536 8.6862 8.6862 9.7363 9.7363 10.7680 10.7681 k =-0.1129 0.3449 0.3629 ( 5601 PWs) bands (ev): -1.0865 -1.0865 0.5377 0.5377 1.3874 1.3874 3.9557 3.9557 4.2445 4.2445 5.4534 5.4534 5.9036 5.9036 6.6655 6.6655 6.6921 6.6921 7.0747 7.0747 7.0798 7.0798 8.0534 8.0534 8.4364 8.4364 8.6473 8.6473 8.6852 8.6852 9.7000 9.7000 10.7515 10.7516 k =-0.1066 0.3258 0.3428 ( 5599 PWs) bands (ev): -1.1405 -1.1405 0.4976 0.4976 1.3332 1.3332 4.0849 4.0849 4.3796 4.3796 5.4158 5.4158 5.9259 5.9259 6.6867 6.6867 6.6915 6.6915 7.0688 7.0688 7.0738 7.0738 8.0977 8.0977 8.4651 8.4651 8.6521 8.6521 8.6893 8.6893 9.6658 9.6658 10.7268 10.7268 k =-0.1003 0.3066 0.3226 ( 5599 PWs) bands (ev): -1.1916 -1.1916 0.4597 0.4597 1.2815 1.2815 4.2122 4.2122 4.5145 4.5145 5.3812 5.3812 5.9452 5.9452 6.6805 6.6805 6.7098 6.7098 7.0596 7.0596 7.0684 7.0684 8.1464 8.1464 8.4995 8.4995 8.6676 8.6676 8.6979 8.6979 9.6340 9.6340 10.6931 10.6932 k =-0.0941 0.2874 0.3024 ( 5591 PWs) bands (ev): -1.2397 -1.2397 0.4240 0.4240 1.2325 1.2325 4.3367 4.3367 4.6485 4.6485 5.3501 5.3501 5.9618 5.9618 6.6733 6.6733 6.7213 6.7213 7.0491 7.0491 7.0623 7.0623 8.1994 8.1994 8.5392 8.5392 8.6913 8.6913 8.7115 8.7115 9.6049 9.6049 10.6480 10.6480 k =-0.0878 0.2683 0.2823 ( 5599 PWs) bands (ev): -1.2848 -1.2848 0.3906 0.3906 1.1863 1.1863 4.4572 4.4572 4.7812 4.7812 5.3233 5.3233 5.9760 5.9760 6.6654 6.6654 6.7264 6.7264 7.0379 7.0379 7.0553 7.0553 8.2563 8.2563 8.5840 8.5840 8.7135 8.7135 8.7377 8.7377 9.5789 9.5789 10.5892 10.5892 k =-0.0815 0.2491 0.2621 ( 5593 PWs) bands (ev): -1.3270 -1.3270 0.3593 0.3593 1.1429 1.1429 4.5719 4.5719 4.9118 4.9118 5.3023 5.3023 5.9879 5.9879 6.6570 6.6570 6.7259 6.7259 7.0265 7.0265 7.0477 7.0477 8.3171 8.3171 8.6335 8.6335 8.7285 8.7285 8.7797 8.7797 9.5568 9.5568 10.5215 10.5215 k =-0.0753 0.2300 0.2420 ( 5597 PWs) bands (ev): -1.3660 -1.3660 0.3304 0.3304 1.1026 1.1026 4.6782 4.6782 5.0398 5.0398 5.2890 5.2890 5.9979 5.9979 6.6484 6.6484 6.7208 6.7208 7.0153 7.0153 7.0396 7.0396 8.3813 8.3813 8.6872 8.6872 8.7406 8.7406 8.8305 8.8305 9.5392 9.5392 10.4478 10.4478 k =-0.0690 0.2108 0.2218 ( 5601 PWs) bands (ev): -1.4020 -1.4020 0.3037 0.3037 1.0652 1.0652 4.7722 4.7722 5.1641 5.1641 5.2868 5.2868 6.0062 6.0062 6.6397 6.6397 6.7120 6.7120 7.0047 7.0047 7.0313 7.0313 8.4489 8.4489 8.7397 8.7397 8.7548 8.7548 8.8874 8.8874 9.5269 9.5269 10.3693 10.3694 k =-0.0627 0.1916 0.2016 ( 5583 PWs) bands (ev): -1.4350 -1.4350 0.2793 0.2793 1.0309 1.0309 4.8489 4.8489 5.2837 5.2837 5.3003 5.3003 6.0131 6.0131 6.6311 6.6311 6.7004 6.7004 6.9950 6.9950 7.0231 7.0231 8.5194 8.5194 8.7507 8.7507 8.8098 8.8098 8.9487 8.9487 9.5204 9.5204 10.2872 10.2872 k =-0.0564 0.1725 0.1815 ( 5577 PWs) bands (ev): -1.4648 -1.4648 0.2572 0.2572 0.9998 0.9998 4.9037 4.9037 5.3321 5.3321 5.3984 5.3984 6.0188 6.0188 6.6229 6.6229 6.6869 6.6869 6.9865 6.9865 7.0151 7.0151 8.5924 8.5924 8.7501 8.7501 8.8750 8.8750 9.0130 9.0130 9.5201 9.5201 10.2021 10.2021 k =-0.0502 0.1533 0.1613 ( 5581 PWs) bands (ev): -1.4916 -1.4916 0.2374 0.2374 0.9718 0.9718 4.9368 4.9368 5.3824 5.3824 5.5057 5.5057 6.0236 6.0236 6.6150 6.6150 6.6722 6.6722 6.9795 6.9795 7.0075 7.0075 8.6663 8.6663 8.7451 8.7451 8.9437 8.9437 9.0789 9.0789 9.5258 9.5258 10.1148 10.1148 k =-0.0439 0.1341 0.1411 ( 5581 PWs) bands (ev): -1.5152 -1.5152 0.2200 0.2200 0.9470 0.9470 4.9533 4.9533 5.4445 5.4445 5.6047 5.6047 6.0280 6.0280 6.6077 6.6077 6.6570 6.6570 6.9741 6.9741 7.0006 7.0006 8.7173 8.7173 8.7600 8.7600 9.0153 9.0153 9.1449 9.1449 9.5366 9.5366 10.0259 10.0259 k =-0.0376 0.1150 0.1210 ( 5573 PWs) bands (ev): -1.5357 -1.5357 0.2048 0.2048 0.9255 0.9255 4.9594 4.9594 5.5108 5.5108 5.6937 5.6937 6.0322 6.0322 6.6010 6.6010 6.6420 6.6420 6.9704 6.9704 6.9945 6.9945 8.7081 8.7081 8.8329 8.8329 9.0895 9.0895 9.2098 9.2098 9.5513 9.5513 9.9360 9.9360 k =-0.0314 0.0958 0.1008 ( 5569 PWs) bands (ev): -1.5531 -1.5531 0.1920 0.1920 0.9072 0.9072 4.9601 4.9601 5.5753 5.5753 5.7708 5.7708 6.0368 6.0368 6.5947 6.5947 6.6279 6.6279 6.9681 6.9681 6.9894 6.9894 8.6898 8.6898 8.9140 8.9140 9.1658 9.1658 9.2722 9.2722 9.5682 9.5682 9.8458 9.8458 k =-0.0251 0.0767 0.0807 ( 5577 PWs) bands (ev): -1.5673 -1.5673 0.1814 0.1814 0.8923 0.8923 4.9583 4.9583 5.6334 5.6334 5.8343 5.8343 6.0423 6.0423 6.5890 6.5890 6.6155 6.6155 6.9670 6.9670 6.9856 6.9856 8.6702 8.6702 8.9969 8.9969 9.2439 9.2439 9.3304 9.3304 9.5851 9.5851 9.7562 9.7562 k =-0.0188 0.0575 0.0605 ( 5575 PWs) bands (ev): -1.5783 -1.5783 0.1733 0.1733 0.8806 0.8806 4.9557 4.9557 5.6820 5.6820 5.8825 5.8825 6.0490 6.0490 6.5836 6.5836 6.6057 6.6057 6.9665 6.9665 6.9831 6.9831 8.6518 8.6518 9.0803 9.0803 9.3228 9.3228 9.3823 9.3823 9.5993 9.5993 9.6694 9.6694 k =-0.0125 0.0383 0.0403 ( 5577 PWs) bands (ev): -1.5862 -1.5862 0.1674 0.1674 0.8723 0.8723 4.9534 4.9534 5.7187 5.7187 5.9150 5.9150 6.0565 6.0565 6.5787 6.5787 6.5990 6.5990 6.9662 6.9662 6.9819 6.9819 8.6369 8.6369 9.1618 9.1618 9.3997 9.3997 9.4254 9.4254 9.5813 9.5813 9.6155 9.6155 k =-0.0063 0.0192 0.0202 ( 5575 PWs) bands (ev): -1.5910 -1.5910 0.1639 0.1639 0.8672 0.8672 4.9517 4.9517 5.7414 5.7414 5.9330 5.9330 6.0627 6.0627 6.5752 6.5752 6.5953 6.5953 6.9659 6.9659 6.9816 6.9816 8.6272 8.6272 9.2349 9.2349 9.4378 9.4378 9.4781 9.4781 9.5259 9.5259 9.6107 9.6107 k = 0.0000 0.0000 0.0000 ( 5589 PWs) bands (ev): -1.5926 -1.5926 0.1628 0.1628 0.8656 0.8656 4.9512 4.9512 5.7492 5.7492 5.9387 5.9387 6.0652 6.0652 6.5738 6.5738 6.5941 6.5941 6.9657 6.9657 6.9815 6.9815 8.6239 8.6239 9.2717 9.2717 9.4300 9.4300 9.4931 9.4931 9.5476 9.5476 9.5858 9.5858 k = 0.0000 0.0000 0.0000 ( 5589 PWs) bands (ev): -1.5926 -1.5926 0.1628 0.1628 0.8656 0.8656 4.9512 4.9512 5.7492 5.7492 5.9387 5.9387 6.0652 6.0652 6.5738 6.5738 6.5941 6.5941 6.9657 6.9657 6.9815 6.9815 8.6239 8.6239 9.2717 9.2717 9.4300 9.4300 9.4931 9.4931 9.5476 9.5476 9.5858 9.5858 k = 0.0263 0.0086-0.0000 ( 5577 PWs) bands (ev): -1.5911 -1.5911 0.1490 0.1490 0.8815 0.8815 4.9347 4.9347 5.7448 5.7448 5.9438 5.9438 6.0798 6.0798 6.5725 6.5725 6.5926 6.5926 6.9676 6.9676 6.9837 6.9837 8.6200 8.6200 9.2721 9.2721 9.4232 9.4232 9.4869 9.4869 9.5459 9.5459 9.5922 9.5922 k = 0.0526 0.0172-0.0000 ( 5577 PWs) bands (ev): -1.5867 -1.5867 0.1111 0.1111 0.9258 0.9258 4.8878 4.8878 5.7329 5.7329 5.9580 5.9580 6.1210 6.1210 6.5687 6.5687 6.5881 6.5881 6.9732 6.9732 6.9901 6.9901 8.6088 8.6088 9.2730 9.2730 9.4055 9.4055 9.4698 9.4698 9.5425 9.5425 9.6088 9.6088 k = 0.0789 0.0258 0.0000 ( 5577 PWs) bands (ev): -1.5795 -1.5795 0.0560 0.0560 0.9917 0.9917 4.8162 4.8162 5.7162 5.7162 5.9785 5.9785 6.1829 6.1829 6.5626 6.5626 6.5810 6.5810 6.9822 6.9822 7.0002 7.0002 8.5920 8.5920 9.2746 9.2746 9.3813 9.3813 9.4455 9.4455 9.5387 9.5387 9.6311 9.6312 k = 0.1053 0.0344-0.0000 ( 5577 PWs) bands (ev): -1.5693 -1.5693 -0.0098 -0.0098 1.0726 1.0726 4.7263 4.7263 5.6970 5.6970 6.0029 6.0029 6.2586 6.2586 6.5547 6.5547 6.5719 6.5719 6.9940 6.9940 7.0136 7.0136 8.5717 8.5717 9.2767 9.2767 9.3539 9.3539 9.4172 9.4172 9.5348 9.5348 9.6563 9.6563 k = 0.1316 0.0431-0.0000 ( 5573 PWs) bands (ev): -1.5562 -1.5562 -0.0817 -0.0817 1.1639 1.1639 4.6235 4.6235 5.6767 5.6767 6.0297 6.0297 6.3425 6.3425 6.5456 6.5456 6.5612 6.5612 7.0081 7.0081 7.0295 7.0295 8.5502 8.5502 9.2791 9.2791 9.3249 9.3249 9.3874 9.3874 9.5304 9.5304 9.6826 9.6826 k = 0.1579 0.0517 0.0000 ( 5569 PWs) bands (ev): -1.5403 -1.5403 -0.1566 -0.1566 1.2625 1.2625 4.5116 4.5116 5.6564 5.6564 6.0577 6.0577 6.4296 6.4296 6.5363 6.5363 6.5496 6.5496 7.0240 7.0240 7.0474 7.0474 8.5298 8.5298 9.2814 9.2814 9.2954 9.2954 9.3575 9.3575 9.5255 9.5255 9.7089 9.7089 k = 0.1842 0.0603 0.0000 ( 5561 PWs) bands (ev): -1.5216 -1.5216 -0.2328 -0.2328 1.3666 1.3666 4.3931 4.3931 5.6365 5.6365 6.0862 6.0862 6.5065 6.5065 6.5365 6.5365 6.5383 6.5383 7.0411 7.0411 7.0665 7.0665 8.5126 8.5126 9.2661 9.2661 9.2818 9.2818 9.3302 9.3302 9.5200 9.5200 9.7348 9.7348 k = 0.2105 0.0689-0.0000 ( 5569 PWs) bands (ev): -1.5000 -1.5000 -0.3090 -0.3090 1.4750 1.4750 4.2701 4.2701 5.6176 5.6176 6.1145 6.1145 6.5097 6.5097 6.5253 6.5253 6.6101 6.6101 7.0588 7.0588 7.0863 7.0863 8.5003 8.5003 9.2374 9.2374 9.2739 9.2739 9.3125 9.3125 9.5139 9.5139 9.7598 9.7598 k = 0.2368 0.0775 0.0000 ( 5553 PWs) bands (ev): -1.4757 -1.4757 -0.3844 -0.3844 1.5870 1.5870 4.1437 4.1437 5.5998 5.5998 6.1423 6.1423 6.5001 6.5001 6.5134 6.5134 6.6918 6.6918 7.0768 7.0768 7.1064 7.1064 8.4944 8.4944 9.2097 9.2097 9.2528 9.2528 9.3093 9.3093 9.5073 9.5073 9.7835 9.7835 k = 0.2632 0.0861-0.0000 ( 5557 PWs) bands (ev): -1.4487 -1.4487 -0.4585 -0.4585 1.7020 1.7020 4.0149 4.0149 5.5833 5.5833 6.1690 6.1690 6.4901 6.4901 6.5020 6.5020 6.7686 6.7686 7.0946 7.0946 7.1261 7.1261 8.4960 8.4960 9.1835 9.1835 9.2273 9.2273 9.3125 9.3125 9.5003 9.5003 9.8058 9.8058 k = 0.2895 0.0947 0.0000 ( 5561 PWs) bands (ev): -1.4190 -1.4190 -0.5308 -0.5308 1.8196 1.8196 3.8845 3.8845 5.5683 5.5683 6.1942 6.1942 6.4805 6.4805 6.4913 6.4913 6.8384 6.8384 7.1117 7.1117 7.1452 7.1452 8.5056 8.5056 9.1589 9.1589 9.2019 9.2019 9.3177 9.3177 9.4930 9.4930 9.8263 9.8263 k = 0.3158 0.1033 0.0000 ( 5573 PWs) bands (ev): -1.3869 -1.3869 -0.6010 -0.6010 1.9394 1.9394 3.7528 3.7528 5.5549 5.5549 6.2175 6.2175 6.4716 6.4716 6.4816 6.4816 6.9001 6.9001 7.1278 7.1278 7.1631 7.1631 8.5231 8.5231 9.1364 9.1364 9.1781 9.1781 9.3238 9.3238 9.4854 9.4854 9.8398 9.8399 k = 0.3421 0.1120-0.0000 ( 5569 PWs) bands (ev): -1.3525 -1.3525 -0.6687 -0.6687 2.0613 2.0613 3.6205 3.6205 5.5431 5.5431 6.2387 6.2387 6.4637 6.4637 6.4730 6.4730 6.9531 6.9531 7.1425 7.1425 7.1795 7.1795 8.5478 8.5478 9.1161 9.1161 9.1565 9.1565 9.3303 9.3303 9.4777 9.4777 9.7883 9.7883 k = 0.3684 0.1206-0.0000 ( 5541 PWs) bands (ev): -1.3161 -1.3161 -0.7334 -0.7334 2.1849 2.1849 3.4877 3.4877 5.5331 5.5331 6.2572 6.2572 6.4568 6.4568 6.4655 6.4655 6.9970 6.9970 7.1555 7.1555 7.1940 7.1940 8.5781 8.5781 9.0985 9.0985 9.1375 9.1375 9.3369 9.3369 9.4702 9.4702 9.7440 9.7440 k = 0.3947 0.1292 0.0000 ( 5532 PWs) bands (ev): -1.2783 -1.2783 -0.7945 -0.7945 2.3102 2.3102 3.3549 3.3549 5.5248 5.5248 6.2729 6.2729 6.4511 6.4511 6.4592 6.4592 7.0320 7.0320 7.1665 7.1665 7.2064 7.2064 8.6112 8.6112 9.0837 9.0837 9.1215 9.1215 9.3432 9.3432 9.4631 9.4631 9.7072 9.7072 k = 0.4211 0.1378-0.0000 ( 5540 PWs) bands (ev): -1.2402 -1.2402 -0.8508 -0.8508 2.4368 2.4368 3.2223 3.2223 5.5183 5.5183 6.2854 6.2854 6.4465 6.4465 6.4543 6.4543 7.0584 7.0584 7.1754 7.1754 7.2163 7.2163 8.6436 8.6436 9.0719 9.0719 9.1088 9.1088 9.3490 9.3490 9.4567 9.4567 9.6783 9.6783 k = 0.4474 0.1464 0.0000 ( 5548 PWs) bands (ev): -1.2041 -1.2041 -0.8999 -0.8999 2.5646 2.5646 3.0903 3.0903 5.5136 5.5136 6.2945 6.2945 6.4433 6.4433 6.4508 6.4508 7.0768 7.0768 7.1818 7.1818 7.2235 7.2235 8.6713 8.6713 9.0634 9.0634 9.0995 9.0995 9.3538 9.3538 9.4516 9.4516 9.6574 9.6574 k = 0.4737 0.1550 0.0000 ( 5548 PWs) bands (ev): -1.1753 -1.1753 -0.9365 -0.9365 2.6926 2.6926 2.9596 2.9596 5.5108 5.5108 6.3000 6.3000 6.4413 6.4413 6.4487 6.4487 7.0877 7.0877 7.1857 7.1857 7.2280 7.2280 8.6900 8.6900 9.0582 9.0582 9.0939 9.0939 9.3569 9.3569 9.4482 9.4482 9.6448 9.6448 k = 0.5000 0.1636 0.0000 ( 5556 PWs) bands (ev): -1.1635 -1.1635 -0.9510 -0.9510 2.7991 2.7991 2.8522 2.8522 5.5099 5.5099 6.3019 6.3019 6.4406 6.4406 6.4479 6.4479 7.0912 7.0912 7.1870 7.1870 7.2294 7.2294 8.6967 8.6967 9.0565 9.0565 9.0920 9.0920 9.3581 9.3581 9.4470 9.4470 9.6406 9.6406 k = 0.5000 0.1636 0.0000 ( 5556 PWs) bands (ev): -1.1635 -1.1635 -0.9510 -0.9510 2.7991 2.7991 2.8522 2.8522 5.5099 5.5099 6.3019 6.3019 6.4406 6.4406 6.4479 6.4479 7.0912 7.0912 7.1870 7.1870 7.2294 7.2294 8.6967 8.6967 9.0565 9.0565 9.0920 9.0920 9.3581 9.3581 9.4470 9.4470 9.6406 9.6406 k = 0.4938 0.1827 0.0200 ( 5552 PWs) bands (ev): -1.1620 -1.1620 -0.9495 -0.9495 2.8004 2.8004 2.8532 2.8532 5.5039 5.5039 6.3010 6.3010 6.4313 6.4313 6.4463 6.4463 7.0682 7.0682 7.1979 7.1979 7.2465 7.2465 8.6900 8.6900 9.0593 9.0593 9.0947 9.0947 9.3584 9.3584 9.4214 9.4214 9.6489 9.6489 k = 0.4875 0.2017 0.0400 ( 5552 PWs) bands (ev): -1.1575 -1.1575 -0.9450 -0.9450 2.8044 2.8044 2.8561 2.8561 5.4858 5.4858 6.2981 6.2981 6.3979 6.3979 6.4486 6.4486 7.0253 7.0253 7.2015 7.2015 7.2995 7.2995 8.6710 8.6710 9.0658 9.0658 9.1039 9.1039 9.3566 9.3566 9.3593 9.3593 9.6731 9.6731 k = 0.4813 0.2207 0.0601 ( 5556 PWs) bands (ev): -1.1500 -1.1500 -0.9375 -0.9375 2.8110 2.8110 2.8610 2.8610 5.4552 5.4552 6.2931 6.2931 6.3464 6.3464 6.4536 6.4536 6.9790 6.9790 7.1982 7.1982 7.3688 7.3688 8.6421 8.6421 9.0724 9.0724 9.1209 9.1209 9.2716 9.2716 9.3609 9.3609 9.7110 9.7110 k = 0.4751 0.2397 0.0801 ( 5560 PWs) bands (ev): -1.1395 -1.1395 -0.9270 -0.9270 2.8203 2.8203 2.8677 2.8677 5.4118 5.4118 6.2787 6.2787 6.2891 6.2891 6.4607 6.4607 6.9324 6.9324 7.1918 7.1918 7.4453 7.4453 8.6056 8.6056 9.0781 9.0781 9.1441 9.1441 9.1775 9.1775 9.3633 9.3633 9.7594 9.7594 k = 0.4689 0.2588 0.1001 ( 5560 PWs) bands (ev): -1.1261 -1.1261 -0.9136 -0.9136 2.8322 2.8322 2.8762 2.8762 5.3553 5.3553 6.2071 6.2071 6.2774 6.2774 6.4698 6.4698 6.8870 6.8870 7.1833 7.1833 7.5253 7.5253 8.5637 8.5637 9.0793 9.0793 9.0841 9.0841 9.1710 9.1710 9.3665 9.3665 9.8136 9.8136 k = 0.4626 0.2778 0.1201 ( 5560 PWs) bands (ev): -1.1097 -1.1097 -0.8971 -0.8971 2.8468 2.8468 2.8866 2.8866 5.2859 5.2859 6.1265 6.1265 6.2652 6.2652 6.4810 6.4810 6.8447 6.8447 7.1728 7.1728 7.6069 7.6069 8.5177 8.5177 8.9808 8.9808 9.0896 9.0896 9.1997 9.1997 9.3707 9.3707 9.8143 9.8143 k = 0.4564 0.2968 0.1401 ( 5562 PWs) bands (ev): -1.0903 -1.0903 -0.8777 -0.8777 2.8639 2.8639 2.8986 2.8986 5.2043 5.2043 6.0401 6.0401 6.2500 6.2500 6.4940 6.4940 6.8076 6.8076 7.1606 7.1606 7.6891 7.6891 8.4687 8.4687 8.8822 8.8822 9.0959 9.0959 9.2290 9.2290 9.3761 9.3761 9.7727 9.7727 k = 0.4502 0.3158 0.1602 ( 5574 PWs) bands (ev): -1.0679 -1.0679 -0.8554 -0.8554 2.8836 2.8836 2.9121 2.9121 5.1116 5.1116 5.9484 5.9484 6.2314 6.2314 6.5090 6.5090 6.7771 6.7771 7.1468 7.1468 7.7709 7.7709 8.4175 8.4175 8.7846 8.7846 9.1029 9.1029 9.2579 9.2579 9.3828 9.3828 9.7290 9.7290 k = 0.4440 0.3349 0.1802 ( 5570 PWs) bands (ev): -1.0427 -1.0427 -0.8300 -0.8300 2.9059 2.9059 2.9271 2.9271 5.0093 5.0093 5.8518 5.8518 6.2091 6.2091 6.5258 6.5258 6.7542 6.7542 7.1316 7.1316 7.8520 7.8520 8.3647 8.3647 8.6887 8.6887 9.1104 9.1104 9.2859 9.2859 9.3911 9.3911 9.6858 9.6858 k = 0.4377 0.3539 0.2002 ( 5566 PWs) bands (ev): -1.0145 -1.0145 -0.8018 -0.8018 2.9307 2.9307 2.9434 2.9434 4.8988 4.8988 5.7507 5.7507 6.1825 6.1825 6.5443 6.5443 6.7391 6.7391 7.1152 7.1152 7.9321 7.9321 8.3108 8.3108 8.5946 8.5946 9.1186 9.1186 9.3121 9.3121 9.4009 9.4009 9.6452 9.6452 k = 0.4315 0.3729 0.2202 ( 5564 PWs) bands (ev): -0.9834 -0.9834 -0.7706 -0.7706 2.9579 2.9579 2.9607 2.9607 4.7817 4.7817 5.6458 5.6458 6.1512 6.1512 6.5644 6.5644 6.7314 6.7314 7.0978 7.0978 8.0110 8.0110 8.2564 8.2564 8.5025 8.5025 9.1272 9.1272 9.3354 9.3354 9.4122 9.4122 9.6098 9.6098 k = 0.4253 0.3920 0.2402 ( 5560 PWs) bands (ev): -0.9494 -0.9494 -0.7365 -0.7365 2.9786 2.9786 2.9877 2.9877 4.6594 4.6594 5.5380 5.5380 6.1148 6.1148 6.5859 6.5859 6.7307 6.7307 7.0796 7.0796 8.0877 8.0877 8.2029 8.2029 8.4128 8.4128 9.1363 9.1363 9.3550 9.3550 9.4245 9.4245 9.5824 9.5824 k = 0.4191 0.4110 0.2603 ( 5564 PWs) bands (ev): -0.9125 -0.9125 -0.6995 -0.6995 2.9969 2.9969 3.0199 3.0199 4.5332 4.5332 5.4282 5.4282 6.0730 6.0730 6.6087 6.6087 6.7359 6.7359 7.0611 7.0611 8.1325 8.1325 8.1806 8.1806 8.3254 8.3254 9.1457 9.1457 9.3693 9.3693 9.4370 9.4370 9.5664 9.5664 k = 0.4128 0.4300 0.2803 ( 5568 PWs) bands (ev): -0.8728 -0.8728 -0.6597 -0.6597 3.0150 3.0150 3.0545 3.0545 4.4044 4.4044 5.3175 5.3175 6.0255 6.0255 6.6323 6.6323 6.7464 6.7464 7.0428 7.0428 8.0855 8.0855 8.2405 8.2405 8.2500 8.2500 9.1552 9.1552 9.3773 9.3773 9.4495 9.4495 9.5639 9.5639 k = 0.4066 0.4490 0.3003 ( 5570 PWs) bands (ev): -0.8303 -0.8303 -0.6170 -0.6170 3.0322 3.0322 3.0914 3.0914 4.2740 4.2740 5.2070 5.2070 5.9722 5.9722 6.6563 6.6563 6.7611 6.7611 7.0251 7.0251 8.0315 8.0315 8.1583 8.1583 8.3264 8.3264 9.1649 9.1649 9.3798 9.3798 9.4636 9.4636 9.5735 9.5735 k = 0.4004 0.4681 0.3203 ( 5578 PWs) bands (ev): -0.7850 -0.7850 -0.5715 -0.5715 3.0477 3.0477 3.1305 3.1305 4.1431 4.1431 5.0975 5.0975 5.9129 5.9129 6.6800 6.6800 6.7794 6.7794 7.0090 7.0090 7.9775 7.9775 8.0786 8.0786 8.4038 8.4038 9.1746 9.1746 9.3801 9.3801 9.4802 9.4802 9.5913 9.5913 k = 0.3941 0.4871 0.3403 ( 5586 PWs) bands (ev): -0.7370 -0.7370 -0.5231 -0.5231 3.0600 3.0600 3.1719 3.1719 4.0132 4.0132 4.9903 4.9903 5.8478 5.8478 6.7022 6.7022 6.8005 6.8005 6.9957 6.9957 7.9239 7.9239 8.0016 8.0016 8.4817 8.4817 9.1840 9.1840 9.3820 9.3820 9.4993 9.4993 9.6139 9.6139 k = 0.3879 0.5061 0.3604 ( 5590 PWs) bands (ev): -0.6862 -0.6862 -0.4720 -0.4720 3.0674 3.0674 3.2155 3.2155 3.8859 3.8859 4.8866 4.8866 5.7769 5.7769 6.7214 6.7214 6.8237 6.8237 6.9869 6.9869 7.8713 7.8713 7.9273 7.9273 8.5603 8.5603 9.1930 9.1930 9.3881 9.3881 9.5206 9.5206 9.6392 9.6392 k = 0.3817 0.5251 0.3804 ( 5586 PWs) bands (ev): -0.6327 -0.6327 -0.4181 -0.4181 3.0669 3.0669 3.2611 3.2611 3.7633 3.7633 4.7875 4.7875 5.7005 5.7005 6.7355 6.7355 6.8482 6.8482 6.9847 6.9847 7.8197 7.8197 7.8559 7.8559 8.6397 8.6397 9.2016 9.2016 9.3997 9.3997 9.5437 9.5437 9.6661 9.6661 k = 0.3755 0.5442 0.4004 ( 5576 PWs) bands (ev): -0.5766 -0.5766 -0.3614 -0.3614 3.0548 3.0548 3.3088 3.3088 3.6485 3.6485 4.6946 4.6946 5.6190 5.6190 6.7429 6.7429 6.8735 6.8735 6.9909 6.9909 7.7691 7.7691 7.7875 7.7875 8.7200 8.7200 9.2093 9.2093 9.4173 9.4173 9.5685 9.5685 9.6938 9.6938 k = 0.3692 0.5632 0.4204 ( 5582 PWs) bands (ev): -0.5179 -0.5179 -0.3021 -0.3021 3.0257 3.0257 3.3583 3.3583 3.5457 3.5457 4.6096 4.6096 5.5328 5.5328 6.7430 6.7430 6.8989 6.8989 7.0061 7.0061 7.7177 7.7177 7.7240 7.7240 8.8013 8.8013 9.2161 9.2161 9.4411 9.4411 9.5947 9.5947 9.7222 9.7222 k = 0.3630 0.5822 0.4404 ( 5582 PWs) bands (ev): -0.4566 -0.4566 -0.2400 -0.2400 2.9749 2.9749 3.4094 3.4094 3.4585 3.4585 4.5344 4.5344 5.4424 5.4424 6.7367 6.7367 6.9237 6.9237 7.0295 7.0295 7.6573 7.6573 7.6739 7.6739 8.8835 8.8835 9.2218 9.2218 9.4706 9.4706 9.6222 9.6222 9.7510 9.7510 k = 0.3568 0.6013 0.4605 ( 5582 PWs) bands (ev): -0.3928 -0.3928 -0.1754 -0.1754 2.9006 2.9006 3.3862 3.3862 3.4628 3.4628 4.4708 4.4708 5.3482 5.3482 6.7257 6.7257 6.9473 6.9473 7.0594 7.0594 7.5974 7.5974 7.6276 7.6276 8.9666 8.9666 9.2261 9.2261 9.5051 9.5051 9.6508 9.6508 9.7803 9.7803 k = 0.3506 0.6203 0.4805 ( 5574 PWs) bands (ev): -0.3266 -0.3266 -0.1080 -0.1080 2.8064 2.8064 3.3252 3.3252 3.5172 3.5172 4.4204 4.4204 5.2510 5.2510 6.7119 6.7119 6.9690 6.9690 7.0939 7.0939 7.5403 7.5403 7.5832 7.5832 9.0503 9.0503 9.2289 9.2289 9.5434 9.5434 9.6803 9.6803 9.8104 9.8104 k = 0.3443 0.6393 0.5005 ( 5590 PWs) bands (ev): -0.2580 -0.2580 -0.0382 -0.0382 2.6983 2.6983 3.2680 3.2680 3.5729 3.5729 4.3846 4.3846 5.1513 5.1513 6.6965 6.6965 6.9882 6.9882 7.1319 7.1319 7.4859 7.4859 7.5405 7.5405 9.1339 9.1339 9.2302 9.2302 9.5838 9.5838 9.7105 9.7105 9.8410 9.8410 k = 0.3381 0.6583 0.5205 ( 5590 PWs) bands (ev): -0.1872 -0.1872 0.0343 0.0343 2.5817 2.5817 3.2092 3.2092 3.6296 3.6296 4.3637 4.3637 5.0498 5.0498 6.6804 6.6804 7.0042 7.0042 7.1724 7.1724 7.4346 7.4346 7.4996 7.4996 9.2120 9.2120 9.2347 9.2347 9.6241 9.6241 9.7410 9.7410 9.8696 9.8696 k = 0.3319 0.6774 0.5405 ( 5582 PWs) bands (ev): -0.1142 -0.1142 0.1092 0.1092 2.4603 2.4603 3.1457 3.1457 3.6869 3.6869 4.3573 4.3573 4.9472 4.9472 6.6642 6.6642 7.0165 7.0165 7.2145 7.2145 7.3862 7.3862 7.4605 7.4605 9.2227 9.2227 9.3033 9.3033 9.6618 9.6618 9.7713 9.7713 9.8899 9.8899 k = 0.3257 0.6964 0.5606 ( 5590 PWs) bands (ev): -0.0392 -0.0392 0.1866 0.1866 2.3365 2.3365 3.0767 3.0767 3.7441 3.7441 4.3641 4.3641 4.8446 4.8446 6.6483 6.6483 7.0246 7.0246 7.2575 7.2575 7.3412 7.3412 7.4234 7.4234 9.2172 9.2172 9.3831 9.3831 9.6947 9.6947 9.8006 9.8006 9.9088 9.9088 k = 0.3194 0.7154 0.5806 ( 5580 PWs) bands (ev): 0.0377 0.0377 0.2665 0.2665 2.2118 2.2118 3.0024 3.0024 3.8003 3.8003 4.3825 4.3825 4.7433 4.7433 6.6332 6.6332 7.0279 7.0279 7.2895 7.2895 7.3106 7.3106 7.3882 7.3882 9.2086 9.2086 9.4597 9.4597 9.7215 9.7215 9.8280 9.8280 9.9358 9.9358 k = 0.3132 0.7344 0.6006 ( 5576 PWs) bands (ev): 0.1163 0.1163 0.3487 0.3487 2.0875 2.0875 2.9237 2.9237 3.8538 3.8538 4.4108 4.4108 4.6453 4.6453 6.6190 6.6190 7.0262 7.0262 7.2562 7.2562 7.3451 7.3451 7.3586 7.3586 9.1969 9.1969 9.5311 9.5311 9.7417 9.7417 9.8531 9.8531 9.9747 9.9747 k = 0.3070 0.7535 0.6206 ( 5576 PWs) bands (ev): 0.1961 0.1961 0.4332 0.4332 1.9642 1.9642 2.8416 2.8416 3.9014 3.9014 4.4470 4.4470 4.5544 4.5544 6.6060 6.6060 7.0190 7.0190 7.2198 7.2198 7.3223 7.3223 7.3944 7.3944 9.1823 9.1823 9.5963 9.5963 9.7554 9.7554 9.8759 9.8759 10.0268 10.0268 k = 0.3007 0.7725 0.6406 ( 5560 PWs) bands (ev): 0.2769 0.2769 0.5199 0.5199 1.8428 1.8428 2.7573 2.7573 3.9373 3.9373 4.4680 4.4680 4.4985 4.4985 6.5942 6.5942 7.0064 7.0064 7.1859 7.1859 7.2931 7.2931 7.4385 7.4385 9.1646 9.1646 9.6552 9.6552 9.7632 9.7632 9.8966 9.8966 10.0920 10.0920 k = 0.2945 0.7915 0.6607 ( 5564 PWs) bands (ev): 0.3579 0.3579 0.6089 0.6089 1.7242 1.7242 2.6716 2.6716 3.9514 3.9514 4.4168 4.4168 4.5438 4.5438 6.5838 6.5838 6.9882 6.9882 7.1548 7.1548 7.2658 7.2658 7.4821 7.4821 9.1438 9.1438 9.7071 9.7071 9.7674 9.7674 9.9152 9.9152 10.1684 10.1684 k = 0.2883 0.8106 0.6807 ( 5566 PWs) bands (ev): 0.4382 0.4382 0.6999 0.6999 1.6095 1.6095 2.5855 2.5855 3.9328 3.9328 4.3953 4.3953 4.5985 4.5985 6.5750 6.5750 6.9646 6.9646 7.1265 7.1265 7.2403 7.2403 7.5247 7.5247 9.1200 9.1200 9.7388 9.7388 9.7832 9.7832 9.9321 9.9321 10.2535 10.2535 k = 0.2821 0.8296 0.7007 ( 5564 PWs) bands (ev): 0.5159 0.5159 0.7930 0.7930 1.5004 1.5004 2.4996 2.4996 3.8807 3.8807 4.4085 4.4085 4.6579 4.6579 6.5676 6.5676 6.9358 6.9358 7.1011 7.1011 7.2169 7.2169 7.5657 7.5657 9.0933 9.0933 9.7358 9.7358 9.8267 9.8267 9.9477 9.9477 10.3439 10.3439 k = 0.2758 0.8486 0.7207 ( 5562 PWs) bands (ev): 0.5880 0.5880 0.8879 0.8879 1.3998 1.3998 2.4146 2.4146 3.8055 3.8055 4.4464 4.4464 4.7210 4.7210 6.5619 6.5619 6.9022 6.9022 7.0783 7.0783 7.1955 7.1955 7.6049 7.6049 9.0637 9.0637 9.7199 9.7199 9.8769 9.8769 9.9626 9.9626 10.4150 10.4150 k = 0.2696 0.8676 0.7407 ( 5564 PWs) bands (ev): 0.6489 0.6489 0.9845 0.9845 1.3133 1.3133 2.3313 2.3313 3.7177 3.7177 4.4986 4.4986 4.7875 4.7875 6.5578 6.5578 6.8640 6.8640 7.0584 7.0584 7.1760 7.1760 7.6417 7.6417 9.0315 9.0315 9.6970 9.6970 9.9272 9.9272 9.9780 9.9780 10.4024 10.4024 k = 0.2634 0.8867 0.7608 ( 5568 PWs) bands (ev): 0.6884 0.6884 1.0828 1.0828 1.2504 1.2504 2.2506 2.2506 3.6239 3.6239 4.5588 4.5588 4.8567 4.8567 6.5553 6.5553 6.8218 6.8218 7.0411 7.0411 7.1586 7.1586 7.6759 7.6759 8.9970 8.9970 9.6682 9.6682 9.9717 9.9717 9.9977 9.9977 10.3946 10.3946 k = 0.2634 0.8867 0.7608 ( 5568 PWs) bands (ev): 0.6884 0.6884 1.0828 1.0828 1.2504 1.2504 2.2506 2.2506 3.6239 3.6239 4.5588 4.5588 4.8567 4.8567 6.5553 6.5553 6.8218 6.8218 7.0411 7.0411 7.1586 7.1586 7.6759 7.6759 8.9970 8.9970 9.6682 9.6682 9.9717 9.9717 9.9977 9.9977 10.3946 10.3946 k = 0.2370 0.8826 0.7651 ( 5560 PWs) bands (ev): 0.6914 0.6914 1.1013 1.1013 1.2481 1.2481 2.2293 2.2293 3.6095 3.6095 4.5428 4.5428 4.9005 4.9005 6.5551 6.5551 6.8085 6.8085 7.0371 7.0371 7.1543 7.1543 7.6842 7.6842 8.9856 8.9856 9.6596 9.6596 9.9824 9.9824 10.0085 10.0085 10.3981 10.3981 k = 0.2107 0.8785 0.7694 ( 5567 PWs) bands (ev): 0.6908 0.6908 1.1097 1.1097 1.2649 1.2649 2.1997 2.1997 3.6070 3.6070 4.4889 4.4889 4.9804 4.9804 6.5552 6.5552 6.7876 6.7876 7.0321 7.0321 7.1493 7.1493 7.6950 7.6950 8.9674 8.9674 9.6483 9.6483 9.9972 9.9972 10.0304 10.0304 10.4098 10.4098 k = 0.1844 0.8744 0.7737 ( 5565 PWs) bands (ev): 0.6881 0.6881 1.1073 1.1073 1.2998 1.2998 2.1625 2.1625 3.6161 3.6161 4.4204 4.4204 5.0722 5.0722 6.5555 6.5555 6.7594 6.7594 7.0264 7.0264 7.1440 7.1440 7.7075 7.7075 8.9445 8.9445 9.6353 9.6353 10.0126 10.0126 10.0647 10.0647 10.4287 10.4287 k = 0.1580 0.8703 0.7780 ( 5567 PWs) bands (ev): 0.6843 0.6843 1.0994 1.0994 1.3463 1.3463 2.1188 2.1188 3.6358 3.6358 4.3469 4.3469 5.1653 5.1653 6.5560 6.5560 6.7249 6.7249 7.0205 7.0205 7.1392 7.1392 7.7210 7.7210 8.9190 8.9190 9.6217 9.6217 10.0272 10.0272 10.1101 10.1101 10.4533 10.4533 k = 0.1317 0.8662 0.7823 ( 5567 PWs) bands (ev): 0.6802 0.6802 1.0900 1.0900 1.3990 1.3990 2.0698 2.0698 3.6650 3.6650 4.2719 4.2719 5.2549 5.2549 6.5566 6.5566 6.6860 6.6860 7.0148 7.0148 7.1351 7.1351 7.7347 7.7347 8.8931 8.8931 9.6086 9.6086 10.0409 10.0409 10.1640 10.1640 10.4817 10.4817 k = 0.1054 0.8621 0.7866 ( 5567 PWs) bands (ev): 0.6763 0.6763 1.0811 1.0811 1.4549 1.4549 2.0173 2.0173 3.7027 3.7027 4.1972 4.1972 5.3370 5.3370 6.5572 6.5572 6.6453 6.6453 7.0095 7.0095 7.1318 7.1318 7.7476 7.7476 8.8689 8.8689 9.5968 9.5968 10.0532 10.0532 10.2239 10.2239 10.5118 10.5118 k = 0.0790 0.8580 0.7909 ( 5577 PWs) bands (ev): 0.6729 0.6729 1.0737 1.0737 1.5111 1.5111 1.9636 1.9636 3.7477 3.7477 4.1238 4.1238 5.4080 5.4080 6.5578 6.5578 6.6064 6.6064 7.0050 7.0050 7.1294 7.1294 7.7588 7.7588 8.8479 8.8479 9.5870 9.5870 10.0636 10.0636 10.2865 10.2865 10.5408 10.5408 k = 0.0527 0.8539 0.7952 ( 5575 PWs) bands (ev): 0.6704 0.6704 1.0682 1.0682 1.5643 1.5643 1.9121 1.9121 3.7989 3.7989 4.0526 4.0526 5.4635 5.4635 6.5583 6.5583 6.5735 6.5735 7.0016 7.0016 7.1278 7.1278 7.7676 7.7676 8.8319 8.8319 9.5796 9.5796 10.0714 10.0714 10.3470 10.3470 10.5663 10.5663 k = 0.0263 0.8498 0.7995 ( 5580 PWs) bands (ev): 0.6688 0.6688 1.0648 1.0648 1.6071 1.6071 1.8702 1.8702 3.8551 3.8551 3.9845 3.9845 5.4993 5.4993 6.5511 6.5511 6.5587 6.5587 6.9995 6.9995 7.1269 7.1269 7.7732 7.7732 8.8218 8.8218 9.5751 9.5751 10.0764 10.0764 10.3957 10.3957 10.5852 10.5852 k = 0.0000 0.8458 0.8038 ( 5576 PWs) bands (ev): 0.6683 0.6683 1.0637 1.0637 1.6250 1.6250 1.8525 1.8525 3.9054 3.9054 3.9303 3.9303 5.5117 5.5117 6.5432 6.5432 6.5588 6.5588 6.9988 6.9988 7.1266 7.1266 7.7751 7.7751 8.8183 8.8183 9.5736 9.5736 10.0780 10.0780 10.4158 10.4158 10.5927 10.5927 k = 0.0000 0.8458 0.8038 ( 5576 PWs) bands (ev): 0.6683 0.6683 1.0637 1.0637 1.6250 1.6250 1.8525 1.8525 3.9054 3.9054 3.9303 3.9303 5.5117 5.5117 6.5432 6.5432 6.5588 6.5588 6.9988 6.9988 7.1266 7.1266 7.7751 7.7751 8.8183 8.8183 9.5736 9.5736 10.0780 10.0780 10.4158 10.4158 10.5927 10.5927 k = 0.0063 0.8267 0.8239 ( 5576 PWs) bands (ev): 0.6694 0.6694 1.0652 1.0652 1.6264 1.6264 1.8536 1.8536 3.9056 3.9056 3.9320 3.9320 5.5127 5.5127 6.5094 6.5094 6.5871 6.5871 6.9944 6.9944 7.1233 7.1233 7.7747 7.7747 8.7988 8.7988 9.5901 9.5901 10.0597 10.0597 10.3991 10.3991 10.5839 10.5839 k = 0.0125 0.8076 0.8440 ( 5576 PWs) bands (ev): 0.6726 0.6726 1.0695 1.0695 1.6307 1.6307 1.8568 1.8568 3.9063 3.9063 3.9368 3.9368 5.5156 5.5156 6.4632 6.4632 6.6169 6.6169 6.9814 6.9814 7.1135 7.1135 7.7734 7.7734 8.7448 8.7448 9.6353 9.6353 10.0078 10.0078 10.3538 10.3538 10.5756 10.5756 k = 0.0187 0.7885 0.8641 ( 5572 PWs) bands (ev): 0.6780 0.6780 1.0768 1.0768 1.6377 1.6377 1.8622 1.8622 3.9076 3.9076 3.9449 3.9449 5.5205 5.5205 6.4106 6.4106 6.6427 6.6427 6.9602 6.9602 7.0968 7.0968 7.7713 7.7713 8.6654 8.6654 9.6996 9.6996 9.9311 9.9311 10.2887 10.2887 10.5827 10.5827 k = 0.0250 0.7694 0.8842 ( 5564 PWs) bands (ev): 0.6856 0.6856 1.0870 1.0870 1.6475 1.6475 1.8697 1.8697 3.9093 3.9093 3.9561 3.9561 5.5273 5.5273 6.3517 6.3517 6.6648 6.6648 6.9317 6.9317 7.0731 7.0731 7.7683 7.7683 8.5689 8.5689 9.7699 9.7699 9.8435 9.8435 10.2120 10.2120 10.6056 10.6056 k = 0.0312 0.7503 0.9043 ( 5572 PWs) bands (ev): 0.6953 0.6953 1.1001 1.1001 1.6602 1.6602 1.8793 1.8793 3.9115 3.9115 3.9703 3.9703 5.5360 5.5360 6.2869 6.2869 6.6837 6.6837 6.8965 6.8965 7.0422 7.0422 7.7642 7.7642 8.4609 8.4609 9.7274 9.7274 9.8654 9.8654 10.1291 10.1291 10.6393 10.6393 k = 0.0375 0.7312 0.9244 ( 5568 PWs) bands (ev): 0.7072 0.7072 1.1160 1.1160 1.6756 1.6756 1.8911 1.8911 3.9141 3.9141 3.9875 3.9875 5.5464 5.5464 6.2165 6.2165 6.7000 6.7000 6.8554 6.8554 7.0041 7.0041 7.7589 7.7589 8.3449 8.3449 9.6224 9.6224 9.9472 9.9472 10.0445 10.0445 10.6651 10.6651 k = 0.0437 0.7121 0.9445 ( 5568 PWs) bands (ev): 0.7212 0.7212 1.1348 1.1348 1.6938 1.6938 1.9050 1.9050 3.9170 3.9170 4.0075 4.0075 5.5584 5.5584 6.1410 6.1410 6.7141 6.7141 6.8094 6.8094 6.9591 6.9591 7.7520 7.7520 8.2229 8.2229 9.5140 9.5140 9.9561 9.9561 10.0351 10.0351 10.6727 10.6727 k = 0.0500 0.6930 0.9646 ( 5566 PWs) bands (ev): 0.7374 0.7374 1.1563 1.1563 1.7148 1.7148 1.9210 1.9210 3.9203 3.9203 4.0302 4.0302 5.5720 5.5720 6.0610 6.0610 6.7260 6.7260 6.7594 6.7594 6.9077 6.9077 7.7431 7.7431 8.0966 8.0966 9.4054 9.4054 9.8738 9.8738 10.1182 10.1182 10.6787 10.6787 k = 0.0563 0.6739 0.9847 ( 5566 PWs) bands (ev): 0.7556 0.7556 1.1807 1.1807 1.7386 1.7386 1.9391 1.9391 3.9237 3.9237 4.0554 4.0554 5.5868 5.5868 5.9773 5.9773 6.7032 6.7032 6.7389 6.7389 6.8503 6.8503 7.7316 7.7316 7.9669 7.9669 9.2981 9.2981 9.7943 9.7943 10.2003 10.2003 10.6848 10.6848 k = 0.0625 0.6548 1.0048 ( 5558 PWs) bands (ev): 0.7759 0.7759 1.2078 1.2078 1.7651 1.7651 1.9592 1.9592 3.9271 3.9271 4.0828 4.0828 5.6028 5.6028 5.8907 5.8907 6.6464 6.6464 6.7479 6.7479 6.7878 6.7878 7.7164 7.7164 7.8350 7.8350 9.1929 9.1929 9.7199 9.7199 10.2797 10.2797 10.6911 10.6911 k = 0.0688 0.6357 1.0249 ( 5566 PWs) bands (ev): 0.7984 0.7984 1.2376 1.2376 1.7943 1.7943 1.9815 1.9815 3.9306 3.9306 4.1121 4.1121 5.6196 5.6196 5.8020 5.8020 6.5867 6.5867 6.7197 6.7197 6.7574 6.7574 7.6849 7.6849 7.7137 7.7137 9.0903 9.0903 9.6518 9.6518 10.3554 10.3554 10.6978 10.6978 k = 0.0750 0.6166 1.0449 ( 5562 PWs) bands (ev): 0.8229 0.8229 1.2700 1.2700 1.8262 1.8262 2.0058 2.0058 3.9338 3.9338 4.1428 4.1428 5.6365 5.6365 5.7125 5.7125 6.5251 6.5251 6.6490 6.6490 6.7651 6.7651 7.5600 7.5600 7.6800 7.6800 8.9906 8.9906 9.5911 9.5911 10.4268 10.4268 10.7046 10.7046 k = 0.0813 0.5975 1.0650 ( 5552 PWs) bands (ev): 0.8494 0.8494 1.3050 1.3050 1.8608 1.8608 2.0321 2.0321 3.9368 3.9368 4.1743 4.1743 5.6204 5.6204 5.6559 5.6559 6.4621 6.4621 6.5753 6.5753 6.7721 6.7721 7.4230 7.4230 7.6525 7.6525 8.8939 8.8939 9.5389 9.5389 10.4931 10.4931 10.7115 10.7115 k = 0.0875 0.5784 1.0851 ( 5552 PWs) bands (ev): 0.8779 0.8779 1.3426 1.3426 1.8981 1.8981 2.0605 2.0605 3.9392 3.9392 4.2058 4.2058 5.5326 5.5326 5.6713 5.6713 6.3982 6.3982 6.5001 6.5001 6.7785 6.7785 7.2847 7.2847 7.6207 7.6207 8.8005 8.8005 9.4958 9.4958 10.5537 10.5537 10.7184 10.7184 k = 0.0938 0.5593 1.1052 ( 5548 PWs) bands (ev): 0.9084 0.9084 1.3826 1.3826 1.9380 1.9380 2.0909 2.0909 3.9409 3.9409 4.2362 4.2362 5.4465 5.4465 5.6858 5.6858 6.3338 6.3338 6.4250 6.4250 6.7841 6.7841 7.1458 7.1458 7.5840 7.5840 8.7102 8.7102 9.4624 9.4624 10.6080 10.6080 10.7252 10.7252 k = 0.1000 0.5402 1.1253 ( 5542 PWs) bands (ev): 0.9408 0.9408 1.4250 1.4250 1.9805 1.9805 2.1232 2.1232 3.9418 3.9418 4.2639 4.2639 5.3647 5.3647 5.6970 5.6970 6.2688 6.2688 6.3523 6.3523 6.7890 6.7890 7.0068 7.0068 7.5425 7.5425 8.6231 8.6231 9.4389 9.4389 10.6552 10.6552 10.7315 10.7315 k = 0.1062 0.5211 1.1454 ( 5542 PWs) bands (ev): 0.9751 0.9751 1.4697 1.4697 2.0255 2.0255 2.1574 2.1574 3.9415 3.9415 4.2868 4.2868 5.2896 5.2896 5.7026 5.7026 6.2032 6.2032 6.2852 6.2852 6.7929 6.7929 6.8683 6.8683 7.4964 7.4964 8.5392 8.5392 9.4253 9.4253 10.6945 10.6945 10.7372 10.7372 k = 0.1125 0.5020 1.1655 ( 5542 PWs) bands (ev): 1.0113 1.0113 1.5167 1.5167 2.0732 2.0732 2.1936 2.1936 3.9397 3.9397 4.3023 4.3023 5.2240 5.2240 5.6995 5.6995 6.1374 6.1374 6.2269 6.2269 6.7289 6.7289 6.7974 6.7974 7.4463 7.4463 8.4583 8.4583 9.4214 9.4214 10.7242 10.7242 10.7423 10.7423 k = 0.1187 0.4829 1.1856 ( 5538 PWs) bands (ev): 1.0493 1.0493 1.5657 1.5657 2.1233 2.1233 2.2316 2.2316 3.9364 3.9364 4.3071 4.3071 5.1713 5.1713 5.6837 5.6837 6.0733 6.0733 6.1804 6.1804 6.5920 6.5920 6.7998 6.7998 7.3928 7.3928 8.3802 8.3802 9.4269 9.4269 10.7371 10.7371 10.7514 10.7514 k = 0.1250 0.4638 1.2057 ( 5544 PWs) bands (ev): 1.0890 1.0890 1.6168 1.6168 2.1758 2.1758 2.2715 2.2715 3.9310 3.9310 4.2981 4.2981 5.1344 5.1344 5.6517 5.6517 6.0130 6.0130 6.1472 6.1472 6.4560 6.4560 6.8017 6.8017 7.3367 7.3367 8.3050 8.3050 9.4411 9.4411 10.7353 10.7353 10.7584 10.7584 k = 0.1313 0.4447 1.2258 ( 5550 PWs) bands (ev): 1.1304 1.1304 1.6698 1.6698 2.2308 2.2308 2.3131 2.3131 3.9235 3.9235 4.2736 4.2736 5.1150 5.1150 5.6025 5.6025 5.9580 5.9580 6.1277 6.1277 6.3217 6.3217 6.8029 6.8029 7.2790 7.2790 8.2323 8.2323 9.4635 9.4635 10.7254 10.7255 10.7539 10.7539 k = 0.1375 0.4256 1.2459 ( 5550 PWs) bands (ev): 1.1734 1.1734 1.7245 1.7245 2.2882 2.2882 2.3565 2.3565 3.9135 3.9135 4.2337 4.2337 5.1129 5.1129 5.5385 5.5385 5.9081 5.9081 6.1197 6.1197 6.1900 6.1900 6.8034 6.8034 7.2204 7.2204 8.1621 8.1621 9.4935 9.4935 10.7052 10.7052 10.7400 10.7400 k = 0.1437 0.4065 1.2660 ( 5548 PWs) bands (ev): 1.2178 1.2178 1.7809 1.7809 2.3478 2.3478 2.4015 2.4015 3.9007 3.9007 4.1803 4.1803 5.1251 5.1251 5.4634 5.4634 5.8631 5.8631 6.0598 6.0598 6.1218 6.1218 6.8031 6.8031 7.1621 7.1621 8.0942 8.0942 9.5303 9.5303 10.6709 10.6709 10.7224 10.7224 k = 0.1500 0.3874 1.2861 ( 5554 PWs) bands (ev): 1.2636 1.2636 1.8386 1.8386 2.4096 2.4096 2.4482 2.4482 3.8850 3.8850 4.1166 4.1166 5.1474 5.1474 5.3812 5.3812 5.8227 5.8227 5.9358 5.9358 6.1276 6.1276 6.8021 6.8021 7.1048 7.1048 8.0284 8.0284 9.5735 9.5735 10.6248 10.6248 10.7048 10.7048 k = 0.1562 0.3683 1.3062 ( 5550 PWs) bands (ev): 1.3107 1.3107 1.8977 1.8977 2.4734 2.4734 2.4964 2.4964 3.8662 3.8662 4.0455 4.0455 5.1737 5.1737 5.2954 5.2954 5.7871 5.7871 5.8183 5.8183 6.1361 6.1361 6.8005 6.8005 7.0497 7.0497 7.9645 7.9645 9.6221 9.6221 10.5727 10.5727 10.6874 10.6874 k = 0.1625 0.3492 1.3263 ( 5556 PWs) bands (ev): 1.3588 1.3588 1.9578 1.9578 2.5389 2.5389 2.5463 2.5463 3.8441 3.8441 3.9698 3.9698 5.1822 5.1822 5.2222 5.2222 5.7121 5.7121 5.7568 5.7568 6.1449 6.1449 6.7982 6.7982 6.9976 6.9976 7.9024 7.9024 9.6756 9.6756 10.5189 10.5189 10.6698 10.6698 k = 0.1688 0.3301 1.3464 ( 5550 PWs) bands (ev): 1.4078 1.4078 2.0187 2.0187 2.5960 2.5960 2.6077 2.6077 3.8188 3.8188 3.8916 3.8916 5.1067 5.1067 5.2173 5.2173 5.6281 5.6281 5.7314 5.7314 6.1523 6.1523 6.7955 6.7955 6.9495 6.9495 7.8420 7.8420 9.7329 9.7329 10.4659 10.4659 10.6519 10.6519 k = 0.1750 0.3110 1.3665 ( 5548 PWs) bands (ev): 1.4575 1.4575 2.0801 2.0801 2.6480 2.6480 2.6768 2.6768 3.7901 3.7901 3.8127 3.8127 5.0165 5.0165 5.1952 5.1952 5.5813 5.5813 5.7114 5.7114 6.1566 6.1566 6.7922 6.7922 6.9065 6.9065 7.7833 7.7833 9.7931 9.7931 10.4157 10.4157 10.6337 10.6337 k = 0.1812 0.2919 1.3866 ( 5540 PWs) bands (ev): 1.5075 1.5075 2.1416 2.1416 2.7007 2.7007 2.7475 2.7475 3.7326 3.7326 3.7599 3.7599 4.9258 4.9258 5.1356 5.1356 5.5774 5.5774 5.6972 5.6972 6.1568 6.1568 6.7886 6.7886 6.8693 6.8693 7.7261 7.7261 9.8546 9.8546 10.3702 10.3702 10.6151 10.6151 k = 0.1875 0.2728 1.4067 ( 5536 PWs) bands (ev): 1.5574 1.5574 2.2030 2.2030 2.7538 2.7538 2.8193 2.8193 3.6556 3.6556 3.7258 3.7258 4.8362 4.8362 5.0501 5.0501 5.6020 5.6020 5.6897 5.6897 6.1522 6.1522 6.7846 6.7846 6.8385 6.8385 7.6707 7.6707 9.9146 9.9146 10.3321 10.3321 10.5963 10.5963 k = 0.1938 0.2537 1.4268 ( 5540 PWs) bands (ev): 1.6069 1.6069 2.2637 2.2637 2.8070 2.8070 2.8916 2.8916 3.5810 3.5810 3.6898 3.6898 4.7487 4.7487 4.9528 4.9528 5.6356 5.6356 5.6931 5.6931 6.1423 6.1423 6.7802 6.7802 6.8146 6.8146 7.6171 7.6171 9.9686 9.9686 10.3057 10.3057 10.5773 10.5773 k = 0.2000 0.2346 1.4469 ( 5544 PWs) bands (ev): 1.6554 1.6554 2.3232 2.3232 2.8597 2.8597 2.9634 2.9634 3.5105 3.5105 3.6523 3.6523 4.6642 4.6642 4.8518 4.8518 5.6578 5.6578 5.7187 5.7187 6.1274 6.1274 6.7753 6.7753 6.7975 6.7975 7.5656 7.5656 10.0092 10.0092 10.2980 10.2980 10.5585 10.5585 k = 0.2062 0.2155 1.4669 ( 5542 PWs) bands (ev): 1.7022 1.7022 2.3807 2.3807 2.9113 2.9113 3.0335 3.0335 3.4458 3.4458 3.6141 3.6141 4.5837 4.5837 4.7512 4.7512 5.6681 5.6681 5.7621 5.7621 6.1083 6.1083 6.7702 6.7702 6.7864 6.7864 7.5168 7.5168 10.0293 10.0293 10.3153 10.3153 10.5404 10.5404 k = 0.2125 0.1964 1.4870 ( 5542 PWs) bands (ev): 1.7465 1.7465 2.4354 2.4354 2.9606 2.9606 3.0987 3.0987 3.3902 3.3902 3.5762 3.5762 4.5084 4.5084 4.6537 4.6537 5.6771 5.6771 5.8090 5.8090 6.0861 6.0861 6.7655 6.7655 6.7796 6.7796 7.4713 7.4713 10.0302 10.0302 10.3550 10.3550 10.5234 10.5234 k = 0.2188 0.1773 1.5071 ( 5528 PWs) bands (ev): 1.7872 1.7872 2.4861 2.4861 3.0065 3.0065 3.1521 3.1521 3.3507 3.3507 3.5398 3.5398 4.4395 4.4395 4.5616 4.5616 5.6875 5.6875 5.8537 5.8537 6.0624 6.0624 6.7624 6.7624 6.7753 6.7753 7.4299 7.4299 10.0204 10.0204 10.4069 10.4069 10.5080 10.5080 k = 0.2250 0.1582 1.5272 ( 5528 PWs) bands (ev): 1.8232 1.8232 2.5315 2.5315 3.0472 3.0472 3.1788 3.1788 3.3415 3.3415 3.5063 3.5063 4.3789 4.3789 4.4773 4.4773 5.6993 5.6993 5.8931 5.8931 6.0392 6.0392 6.7607 6.7607 6.7723 6.7723 7.3936 7.3936 10.0071 10.0071 10.4605 10.4605 10.4954 10.4954 k = 0.2313 0.1391 1.5473 ( 5520 PWs) bands (ev): 1.8532 1.8532 2.5699 2.5699 3.0800 3.0800 3.1752 3.1752 3.3657 3.3657 3.4776 3.4776 4.3283 4.3283 4.4040 4.4040 5.7115 5.7115 5.9242 5.9242 6.0192 6.0192 6.7600 6.7600 6.7703 6.7703 7.3636 7.3636 9.9945 9.9945 10.4818 10.4818 10.5129 10.5129 k = 0.2375 0.1200 1.5674 ( 5512 PWs) bands (ev): 1.8759 1.8759 2.5993 2.5993 3.1016 3.1016 3.1636 3.1636 3.3997 3.3997 3.4556 3.4556 4.2901 4.2901 4.3460 4.3460 5.7226 5.7226 5.9437 5.9437 6.0064 6.0064 6.7599 6.7599 6.7692 6.7692 7.3411 7.3411 9.9844 9.9844 10.4746 10.4746 10.5517 10.5517 k = 0.2437 0.1009 1.5875 ( 5512 PWs) bands (ev): 1.8901 1.8901 2.6180 2.6180 3.1094 3.1094 3.1592 3.1592 3.4248 3.4248 3.4427 3.4427 4.2661 4.2661 4.3081 4.3081 5.7306 5.7306 5.9500 5.9500 6.0031 6.0031 6.7598 6.7598 6.7686 6.7686 7.3270 7.3270 9.9781 9.9781 10.4698 10.4698 10.5769 10.5769 k = 0.2500 0.0818 1.6076 ( 5516 PWs) bands (ev): 1.8949 1.8949 2.6244 2.6244 3.1100 3.1100 3.1594 3.1594 3.4308 3.4308 3.4416 3.4416 4.2579 4.2579 4.2948 4.2948 5.7335 5.7335 5.9504 5.9504 6.0036 6.0036 6.7598 6.7598 6.7684 6.7684 7.3223 7.3223 9.9759 9.9759 10.4682 10.4682 10.5855 10.5855 k = 0.2500 0.0818 1.6076 ( 5516 PWs) bands (ev): 1.8949 1.8949 2.6244 2.6244 3.1100 3.1100 3.1594 3.1594 3.4308 3.4308 3.4416 3.4416 4.2579 4.2579 4.2948 4.2948 5.7335 5.7335 5.9504 5.9504 6.0036 6.0036 6.7598 6.7598 6.7684 6.7684 7.3223 7.3223 9.9759 9.9759 10.4682 10.4682 10.5855 10.5855 k = 0.2750 0.0900 1.5990 ( 5506 PWs) bands (ev): 1.8944 1.8944 2.6240 2.6240 3.1099 3.1099 3.1594 3.1594 3.4298 3.4298 3.4423 3.4423 4.2226 4.2226 4.3351 4.3351 5.7268 5.7268 5.9406 5.9406 6.0150 6.0150 6.7280 6.7280 6.7982 6.7982 7.3297 7.3297 9.9492 9.9492 10.4866 10.4866 10.5857 10.5857 k = 0.3000 0.0982 1.5904 ( 5506 PWs) bands (ev): 1.8931 1.8931 2.6225 2.6225 3.1096 3.1096 3.1591 3.1591 3.4275 3.4275 3.4444 3.4444 4.1801 4.1801 4.3920 4.3920 5.7078 5.7078 5.9223 5.9223 6.0379 6.0379 6.6900 6.6900 6.8302 6.8302 7.3515 7.3515 9.8822 9.8822 10.5263 10.5263 10.5874 10.5874 k = 0.3250 0.1064 1.5818 ( 5506 PWs) bands (ev): 1.8912 1.8912 2.6194 2.6194 3.1088 3.1088 3.1580 3.1580 3.4258 3.4258 3.4473 3.4473 4.1437 4.1437 4.4518 4.4518 5.6784 5.6784 5.9035 5.9035 6.0642 6.0642 6.6506 6.6506 6.8597 6.8597 7.3855 7.3855 9.7961 9.7961 10.5588 10.5588 10.5966 10.5966 k = 0.3500 0.1145 1.5732 ( 5514 PWs) bands (ev): 1.8887 1.8887 2.6143 2.6143 3.1072 3.1072 3.1557 3.1557 3.4262 3.4262 3.4504 3.4504 4.1145 4.1145 4.5120 4.5120 5.6413 5.6413 5.8862 5.8862 6.0921 6.0921 6.6099 6.6099 6.8864 6.8864 7.4285 7.4285 9.7049 9.7049 10.5690 10.5690 10.6171 10.6171 k = 0.3750 0.1227 1.5646 ( 5517 PWs) bands (ev): 1.8859 1.8859 2.6070 2.6070 3.1045 3.1045 3.1522 3.1522 3.4296 3.4296 3.4536 3.4536 4.0930 4.0930 4.5707 4.5707 5.6000 5.6000 5.8710 5.8710 6.1211 6.1211 6.5685 6.5685 6.9099 6.9099 7.4766 7.4766 9.6170 9.6170 10.5708 10.5708 10.6343 10.6344 k = 0.4000 0.1309 1.5560 ( 5519 PWs) bands (ev): 1.8827 1.8827 2.5971 2.5971 3.1001 3.1001 3.1480 3.1480 3.4365 3.4365 3.4568 3.4568 4.0795 4.0795 4.6254 4.6254 5.5581 5.5581 5.8584 5.8584 6.1508 6.1508 6.5268 6.5268 6.9299 6.9299 7.5256 7.5256 9.5381 9.5381 10.5711 10.5711 10.6443 10.6443 k = 0.4250 0.1391 1.5474 ( 5527 PWs) bands (ev): 1.8791 1.8791 2.5848 2.5848 3.0933 3.0933 3.1441 3.1441 3.4464 3.4464 3.4599 3.4599 4.0742 4.0742 4.6732 4.6732 5.5202 5.5202 5.8485 5.8485 6.1803 6.1803 6.4856 6.4856 6.9462 6.9462 7.5713 7.5713 9.4728 9.4728 10.5713 10.5713 10.6482 10.6482 k = 0.4500 0.1473 1.5387 ( 5524 PWs) bands (ev): 1.8751 1.8751 2.5702 2.5702 3.0842 3.0842 3.1412 3.1412 3.4582 3.4582 3.4631 3.4631 4.0770 4.0770 4.7106 4.7106 5.4909 5.4909 5.8414 5.8414 6.2080 6.2080 6.4468 6.4468 6.9586 6.9586 7.6094 7.6094 9.4251 9.4251 10.5717 10.5717 10.6477 10.6477 k = 0.4750 0.1554 1.5301 ( 5524 PWs) bands (ev): 1.8706 1.8706 2.5537 2.5537 3.0734 3.0734 3.1398 3.1398 3.4651 3.4651 3.4720 3.4720 4.0880 4.0880 4.7341 4.7341 5.4747 5.4747 5.8372 5.8372 6.2292 6.2292 6.4151 6.4151 6.9669 6.9669 7.6365 7.6365 9.3982 9.3982 10.5721 10.5721 10.6436 10.6436 k = 0.5000 0.1636 1.5215 ( 5530 PWs) bands (ev): 1.8654 1.8654 2.5357 2.5357 3.0618 3.0618 3.1396 3.1396 3.4677 3.4677 3.4847 3.4847 4.1068 4.1068 4.7417 4.7417 5.4744 5.4744 5.8358 5.8358 6.2349 6.2349 6.3997 6.3997 6.9710 6.9710 7.6503 7.6503 9.3941 9.3941 10.5720 10.5720 10.6367 10.6367 k = 0.5000 0.1636 1.5215 ( 5530 PWs) bands (ev): 1.8654 1.8654 2.5357 2.5357 3.0618 3.0618 3.1396 3.1396 3.4677 3.4677 3.4847 3.4847 4.1068 4.1068 4.7417 4.7417 5.4744 5.4744 5.8358 5.8358 6.2349 6.2349 6.3997 6.3997 6.9710 6.9710 7.6503 7.6503 9.3941 9.3941 10.5720 10.5720 10.6367 10.6367 k = 0.5000 0.1636 1.4928 ( 5534 PWs) bands (ev): 1.8428 1.8428 2.4674 2.4674 3.0198 3.0198 3.1435 3.1435 3.4769 3.4769 3.5287 3.5287 4.1900 4.1900 4.7401 4.7401 5.5039 5.5039 5.8362 5.8362 6.2136 6.2136 6.3865 6.3865 6.9787 6.9787 7.6762 7.6762 9.4232 9.4232 10.5686 10.5686 10.6079 10.6079 k = 0.5000 0.1636 1.4641 ( 5530 PWs) bands (ev): 1.8126 1.8126 2.3887 2.3887 2.9763 2.9763 3.1515 3.1515 3.4888 3.4888 3.5770 3.5770 4.2840 4.2840 4.7387 4.7387 5.5380 5.5380 5.8368 5.8368 6.1877 6.1877 6.3735 6.3735 6.9886 6.9886 7.7086 7.7086 9.4582 9.4582 10.5622 10.5622 10.5767 10.5767 k = 0.5000 0.1636 1.4354 ( 5534 PWs) bands (ev): 1.7743 1.7743 2.3025 2.3025 2.9362 2.9362 3.1622 3.1622 3.5033 3.5033 3.6272 3.6272 4.3841 4.3841 4.7386 4.7386 5.5736 5.5736 5.8377 5.8377 6.1582 6.1582 6.3640 6.3640 7.0007 7.0007 7.7468 7.7468 9.4972 9.4972 10.5388 10.5388 10.5594 10.5594 k = 0.5000 0.1636 1.4067 ( 5522 PWs) bands (ev): 1.7275 1.7275 2.2107 2.2107 2.9026 2.9026 3.1753 3.1753 3.5205 3.5205 3.6778 3.6778 4.4849 4.4849 4.7430 4.7430 5.6067 5.6067 5.8391 5.8391 6.1260 6.1260 6.3622 6.3622 7.0149 7.0149 7.7903 7.7903 9.5381 9.5381 10.5074 10.5074 10.5490 10.5490 k = 0.5000 0.1636 1.3780 ( 5526 PWs) bands (ev): 1.6725 1.6725 2.1151 2.1151 2.8770 2.8770 3.1906 3.1906 3.5403 3.5403 3.7276 3.7276 4.5742 4.5742 4.7620 4.7620 5.6327 5.6327 5.8408 5.8408 6.0922 6.0922 6.3728 6.3728 7.0313 7.0313 7.8386 7.8386 9.5782 9.5782 10.4799 10.4799 10.5349 10.5349 k = 0.5000 0.1636 1.3493 ( 5522 PWs) bands (ev): 1.6096 1.6096 2.0167 2.0167 2.8600 2.8600 3.2080 3.2080 3.5628 3.5628 3.7760 3.7760 4.6285 4.6285 4.8179 4.8179 5.6481 5.6481 5.8425 5.8425 6.0575 6.0575 6.3999 6.3999 7.0499 7.0499 7.8913 7.8913 9.6147 9.6147 10.4574 10.4574 10.4924 10.4924 k = 0.5000 0.1636 1.3206 ( 5534 PWs) bands (ev): 1.5398 1.5398 1.9164 1.9164 2.8516 2.8516 3.2275 3.2275 3.5879 3.5879 3.8224 3.8224 4.6448 4.6448 4.9129 4.9129 5.6516 5.6516 5.8435 5.8435 6.0229 6.0229 6.4457 6.4457 7.0706 7.0706 7.9481 7.9481 9.6450 9.6450 10.4168 10.4168 10.4597 10.4597 k = 0.5000 0.1636 1.2919 ( 5544 PWs) bands (ev): 1.4640 1.4640 1.8149 1.8149 2.8513 2.8513 3.2491 3.2491 3.6157 3.6157 3.8664 3.8664 4.6436 4.6436 5.0256 5.0256 5.6442 5.6442 5.8435 5.8435 5.9893 5.9893 6.5097 6.5097 7.0935 7.0935 8.0086 8.0086 9.6671 9.6671 10.3549 10.3549 10.4588 10.4589 k = 0.5000 0.1636 1.2632 ( 5532 PWs) bands (ev): 1.3834 1.3834 1.7127 1.7127 2.8582 2.8582 3.2726 3.2726 3.6461 3.6461 3.9073 3.9073 4.6350 4.6350 5.1453 5.1453 5.6285 5.6285 5.8425 5.8425 5.9576 5.9576 6.5894 6.5894 7.1185 7.1185 8.0727 8.0727 9.6801 9.6801 10.2914 10.2914 10.4501 10.4501 k = 0.5000 0.1636 1.2345 ( 5530 PWs) bands (ev): 1.2990 1.2990 1.6103 1.6103 2.8717 2.8717 3.2982 3.2982 3.6792 3.6792 3.9446 3.9446 4.6224 4.6224 5.2680 5.2680 5.6079 5.6079 5.8403 5.8403 5.9290 5.9290 6.6815 6.6815 7.1456 7.1456 8.1401 8.1401 9.6851 9.6851 10.2280 10.2280 10.4225 10.4225 k = 0.5000 0.1636 1.2057 ( 5538 PWs) bands (ev): 1.2117 1.2117 1.5081 1.5081 2.8907 2.8907 3.3256 3.3256 3.7149 3.7149 3.9775 3.9775 4.6071 4.6071 5.3922 5.3922 5.5858 5.5858 5.8362 5.8362 5.9051 5.9051 6.7826 6.7826 7.1748 7.1748 8.2108 8.2108 9.6840 9.6840 10.1649 10.1649 10.3901 10.3901 k = 0.5000 0.1636 1.1770 ( 5536 PWs) bands (ev): 1.1225 1.1225 1.4063 1.4063 2.9146 2.9146 3.3551 3.3551 3.7533 3.7533 4.0052 4.0052 4.5897 4.5897 5.5166 5.5166 5.5652 5.5652 5.8289 5.8289 5.8882 5.8882 6.8901 6.8901 7.2060 7.2060 8.2846 8.2846 9.6799 9.6799 10.1022 10.1022 10.3543 10.3543 k = 0.5000 0.1636 1.1483 ( 5536 PWs) bands (ev): 1.0319 1.0319 1.3052 1.3052 2.9424 2.9424 3.3864 3.3864 3.7942 3.7942 4.0267 4.0267 4.5708 4.5708 5.5487 5.5487 5.6398 5.6398 5.8189 5.8189 5.8791 5.8791 7.0014 7.0014 7.2393 7.2393 8.3613 8.3613 9.6754 9.6754 10.0397 10.0397 10.3155 10.3155 k = 0.5000 0.1636 1.1196 ( 5530 PWs) bands (ev): 0.9406 0.9406 1.2051 1.2051 2.9735 2.9735 3.4197 3.4197 3.8378 3.8378 4.0413 4.0413 4.5507 4.5507 5.5389 5.5389 5.7509 5.7509 5.8176 5.8176 5.8770 5.8770 7.1144 7.1144 7.2746 7.2746 8.4409 8.4409 9.6735 9.6735 9.9773 9.9773 10.2741 10.2741 k = 0.5000 0.1636 1.0909 ( 5538 PWs) bands (ev): 0.8490 0.8490 1.1061 1.1061 3.0072 3.0072 3.4548 3.4548 3.8840 3.8840 4.0480 4.0480 4.5302 4.5302 5.5374 5.5374 5.7786 5.7786 5.8678 5.8678 5.9104 5.9104 7.2270 7.2270 7.3121 7.3121 8.5232 8.5232 9.6765 9.6765 9.9149 9.9149 10.2303 10.2303 k = 0.5000 0.1636 1.0622 ( 5540 PWs) bands (ev): 0.7577 0.7577 1.0085 1.0085 3.0425 3.0425 3.4918 3.4918 3.9328 3.9328 4.0465 4.0465 4.5099 4.5099 5.5457 5.5457 5.7717 5.7717 5.8744 5.8744 6.0255 6.0255 7.3352 7.3352 7.3537 7.3537 8.6080 8.6080 9.6866 9.6866 9.8522 9.8522 10.1843 10.1843 k = 0.5000 0.1636 1.0335 ( 5542 PWs) bands (ev): 0.6669 0.6669 0.9123 0.9123 3.0789 3.0789 3.5307 3.5307 3.9838 3.9838 4.0369 4.0369 4.4904 4.4904 5.5645 5.5645 5.7649 5.7649 5.8785 5.8785 6.1464 6.1464 7.3908 7.3908 7.4458 7.4458 8.6951 8.6951 9.7057 9.7057 9.7893 9.7893 10.1363 10.1363 k = 0.5000 0.1636 1.0048 ( 5554 PWs) bands (ev): 0.5769 0.5769 0.8177 0.8177 3.1152 3.1152 3.5713 3.5713 4.0166 4.0166 4.0399 4.0399 4.4728 4.4728 5.5942 5.5942 5.7607 5.7607 5.8833 5.8833 6.2669 6.2669 7.4341 7.4341 7.5464 7.5464 8.7843 8.7843 9.7230 9.7230 9.7386 9.7386 10.0866 10.0866 k = 0.5000 0.1636 0.9761 ( 5558 PWs) bands (ev): 0.4880 0.4880 0.7248 0.7248 3.1507 3.1507 3.6137 3.6137 3.9920 3.9920 4.0952 4.0952 4.4581 4.4581 5.6345 5.6345 5.7596 5.7596 5.8889 5.8889 6.3862 6.3862 7.4789 7.4789 7.6401 7.6401 8.8754 8.8754 9.6605 9.6605 9.7792 9.7792 10.0353 10.0353 k = 0.5000 0.1636 0.9474 ( 5562 PWs) bands (ev): 0.4003 0.4003 0.6338 0.6338 3.1843 3.1843 3.6579 3.6579 3.9598 3.9598 4.1540 4.1540 4.4475 4.4475 5.6847 5.6847 5.7621 5.7621 5.8955 5.8955 6.5039 6.5039 7.5253 7.5253 7.7254 7.7254 8.9679 8.9679 9.5951 9.5951 9.8351 9.8351 9.9826 9.9826 k = 0.5000 0.1636 0.9187 ( 5578 PWs) bands (ev): 0.3142 0.3142 0.5447 0.5447 3.2149 3.2149 3.7038 3.7038 3.9218 3.9218 4.2153 4.2153 4.4420 4.4420 5.7423 5.7423 5.7699 5.7699 5.9030 5.9030 6.6195 6.6195 7.5734 7.5734 7.8016 7.8016 9.0616 9.0616 9.5285 9.5285 9.9050 9.9050 9.9289 9.9289 k = 0.5000 0.1636 0.8900 ( 5566 PWs) bands (ev): 0.2296 0.2296 0.4576 0.4576 3.2415 3.2415 3.7512 3.7512 3.8794 3.8794 4.2791 4.2791 4.4430 4.4430 5.7722 5.7722 5.8169 5.8169 5.9115 5.9115 6.7329 6.7329 7.6231 7.6231 7.8682 7.8682 9.1557 9.1557 9.4607 9.4607 9.8741 9.8741 9.9889 9.9889 k = 0.5000 0.1636 0.8612 ( 5566 PWs) bands (ev): 0.1469 0.1469 0.3726 0.3726 3.2630 3.2630 3.7985 3.7985 3.8352 3.8352 4.3452 4.3452 4.4515 4.4515 5.7848 5.7848 5.8906 5.8906 5.9225 5.9225 6.8437 6.8437 7.6742 7.6742 7.9255 7.9255 9.2492 9.2492 9.3923 9.3923 9.8187 9.8187 10.0850 10.0850 k = 0.5000 0.1636 0.8325 ( 5564 PWs) bands (ev): 0.0660 0.0660 0.2898 0.2898 3.2789 3.2789 3.7816 3.7816 3.8540 3.8540 4.4137 4.4137 4.4684 4.4684 5.7994 5.7994 5.9280 5.9280 5.9788 5.9788 6.9517 6.9517 7.7268 7.7268 7.9742 7.9742 9.3087 9.3087 9.3557 9.3557 9.7629 9.7629 10.1911 10.1911 k = 0.5000 0.1636 0.8038 ( 5560 PWs) bands (ev): -0.0129 -0.0129 0.2093 0.2093 3.2886 3.2886 3.7312 3.7312 3.9059 3.9059 4.4844 4.4844 4.4944 4.4944 5.8166 5.8166 5.9398 5.9398 6.0682 6.0682 7.0565 7.0565 7.7808 7.7808 8.0152 8.0152 9.2431 9.2431 9.4414 9.4414 9.7074 9.7074 10.3018 10.3018 k = 0.5000 0.1636 0.7751 ( 5568 PWs) bands (ev): -0.0897 -0.0897 0.1310 0.1310 3.2920 3.2920 3.6790 3.6790 3.9600 3.9600 4.5294 4.5294 4.5574 4.5574 5.8364 5.8364 5.9518 5.9518 6.1644 6.1644 7.1579 7.1579 7.8359 7.8359 8.0498 8.0498 9.1686 9.1686 9.5309 9.5309 9.6538 9.6538 10.4050 10.4050 k = 0.5000 0.1636 0.7464 ( 5568 PWs) bands (ev): -0.1643 -0.1643 0.0552 0.0552 3.2894 3.2894 3.6260 3.6260 4.0159 4.0159 4.5734 4.5734 4.6325 4.6325 5.8588 5.8588 5.9644 5.9644 6.2661 6.2661 7.2552 7.2552 7.8922 7.8922 8.0790 8.0790 9.0915 9.0915 9.5814 9.5814 9.6385 9.6385 10.4738 10.4738 k = 0.5000 0.1636 0.7177 ( 5582 PWs) bands (ev): -0.2366 -0.2366 -0.0182 -0.0182 3.2813 3.2813 3.5727 3.5727 4.0733 4.0733 4.6258 4.6258 4.7095 4.7095 5.8835 5.8835 5.9779 5.9779 6.3728 6.3728 7.3481 7.3481 7.9495 7.9495 8.1041 8.1041 9.0123 9.0123 9.5360 9.5360 9.7178 9.7178 10.4841 10.4841 k = 0.5000 0.1636 0.6890 ( 5582 PWs) bands (ev): -0.3066 -0.3066 -0.0892 -0.0892 3.2686 3.2686 3.5197 3.5197 4.1323 4.1323 4.6860 4.6860 4.7886 4.7886 5.9106 5.9106 5.9923 5.9923 6.4841 6.4841 7.4360 7.4360 8.0076 8.0076 8.1261 8.1261 8.9310 8.9310 9.4844 9.4844 9.8019 9.8019 10.4545 10.4545 k = 0.5000 0.1636 0.6603 ( 5598 PWs) bands (ev): -0.3742 -0.3742 -0.1576 -0.1576 3.2519 3.2519 3.4673 3.4673 4.1927 4.1927 4.7530 4.7530 4.8694 4.8694 5.9397 5.9397 6.0078 6.0078 6.5994 6.5994 7.5180 7.5180 8.0663 8.0663 8.1463 8.1463 8.8477 8.8477 9.4343 9.4343 9.8832 9.8832 10.4071 10.4071 k = 0.5000 0.1636 0.6316 ( 5598 PWs) bands (ev): -0.4393 -0.4393 -0.2234 -0.2234 3.2320 3.2320 3.4157 3.4157 4.2545 4.2545 4.8261 4.8261 4.9520 4.9520 5.9705 5.9705 6.0247 6.0247 6.7186 6.7186 7.5934 7.5934 8.1246 8.1246 8.1659 8.1659 8.7626 8.7626 9.3870 9.3870 9.9606 9.9606 10.3513 10.3513 k = 0.5000 0.1636 0.6029 ( 5594 PWs) bands (ev): -0.5019 -0.5019 -0.2866 -0.2866 3.2099 3.2099 3.3653 3.3653 4.3177 4.3177 4.9045 4.9045 5.0361 5.0361 6.0017 6.0017 6.0440 6.0440 6.8413 6.8413 7.6611 7.6611 8.1738 8.1738 8.1945 8.1945 8.6758 8.6758 9.3437 9.3437 10.0333 10.0333 10.2907 10.2907 k = 0.5000 0.1636 0.5742 ( 5586 PWs) bands (ev): -0.5619 -0.5619 -0.3471 -0.3471 3.1860 3.1860 3.3163 3.3163 4.3822 4.3822 4.9873 4.9873 5.1217 5.1217 6.0311 6.0311 6.0680 6.0680 6.9671 6.9671 7.7202 7.7202 8.1967 8.1967 8.2494 8.2494 8.5875 8.5875 9.3052 9.3052 10.1006 10.1006 10.2275 10.2275 k = 0.5000 0.1636 0.5455 ( 5590 PWs) bands (ev): -0.6193 -0.6193 -0.4049 -0.4049 3.1610 3.1610 3.2689 3.2689 4.4478 4.4478 5.0737 5.0737 5.2084 5.2084 6.0557 6.0557 6.0995 6.0995 7.0958 7.0958 7.7695 7.7695 8.2154 8.2154 8.3085 8.3085 8.4983 8.4983 9.2727 9.2727 10.1480 10.1480 10.1765 10.1765 k = 0.5000 0.1636 0.5167 ( 5586 PWs) bands (ev): -0.6740 -0.6740 -0.4599 -0.4599 3.1354 3.1354 3.2232 3.2232 4.5145 4.5145 5.1632 5.1632 5.2962 5.2962 6.0766 6.0766 6.1373 6.1373 7.2270 7.2270 7.8079 7.8079 8.2342 8.2342 8.3644 8.3644 8.4117 8.4117 9.2472 9.2472 10.0907 10.0907 10.2230 10.2230 k = 0.5000 0.1636 0.4880 ( 5586 PWs) bands (ev): -0.7259 -0.7259 -0.5122 -0.5122 3.1097 3.1097 3.1794 3.1794 4.5822 4.5822 5.2551 5.2551 5.3847 5.3847 6.0958 6.0958 6.1793 6.1793 7.3604 7.3604 7.8347 7.8347 8.2532 8.2532 8.3138 8.3138 8.4313 8.4313 9.2292 9.2292 10.0228 10.0228 10.2728 10.2728 k = 0.5000 0.1636 0.4593 ( 5580 PWs) bands (ev): -0.7751 -0.7751 -0.5617 -0.5617 3.0841 3.0841 3.1376 3.1376 4.6507 4.6507 5.3486 5.3486 5.4737 5.4737 6.1143 6.1143 6.2244 6.2244 7.4956 7.4956 7.8493 7.8493 8.2203 8.2203 8.2769 8.2769 8.4894 8.4894 9.2191 9.2191 9.9539 9.9539 10.3161 10.3161 k = 0.5000 0.1636 0.4306 ( 5592 PWs) bands (ev): -0.8215 -0.8215 -0.6083 -0.6083 3.0591 3.0591 3.0979 3.0979 4.7198 4.7198 5.4432 5.4432 5.5628 5.5628 6.1324 6.1324 6.2721 6.2721 7.6323 7.6323 7.8519 7.8519 8.1296 8.1296 8.2986 8.2986 8.5473 8.5473 9.2168 9.2168 9.8846 9.8846 10.3507 10.3507 k = 0.5000 0.1636 0.4019 ( 5588 PWs) bands (ev): -0.8651 -0.8651 -0.6520 -0.6520 3.0348 3.0348 3.0605 3.0605 4.7894 4.7894 5.5381 5.5381 5.6516 5.6516 6.1503 6.1503 6.3221 6.3221 7.7696 7.7696 7.8431 7.8431 8.0385 8.0385 8.3230 8.3230 8.6042 8.6042 9.2214 9.2214 9.8154 9.8154 10.3698 10.3699 k = 0.5000 0.1636 0.3732 ( 5580 PWs) bands (ev): -0.9058 -0.9058 -0.6929 -0.6929 3.0114 3.0114 3.0253 3.0253 4.8592 4.8592 5.6328 5.6328 5.7396 5.7396 6.1677 6.1677 6.3744 6.3744 7.8225 7.8225 7.9081 7.9081 7.9485 7.9485 8.3498 8.3498 8.6597 8.6597 9.2317 9.2317 9.7465 9.7465 10.3496 10.3496 k = 0.5000 0.1636 0.3445 ( 5584 PWs) bands (ev): -0.9436 -0.9436 -0.7308 -0.7308 2.9892 2.9892 2.9926 2.9926 4.9290 4.9290 5.7264 5.7264 5.8264 5.8264 6.1847 6.1847 6.4288 6.4288 7.7930 7.7930 7.8602 7.8602 8.0450 8.0450 8.3797 8.3797 8.7132 8.7132 9.2463 9.2463 9.6783 9.6783 10.3037 10.3037 k = 0.5000 0.1636 0.3158 ( 5588 PWs) bands (ev): -0.9785 -0.9785 -0.7657 -0.7657 2.9620 2.9620 2.9685 2.9685 4.9983 4.9983 5.8183 5.8183 5.9111 5.9111 6.2011 6.2011 6.4852 6.4852 7.7514 7.7514 7.7782 7.7782 8.1785 8.1785 8.4148 8.4148 8.7645 8.7645 9.2635 9.2635 9.6110 9.6110 10.2549 10.2549 k = 0.5000 0.1636 0.2871 ( 5590 PWs) bands (ev): -1.0104 -1.0104 -0.7977 -0.7977 2.9341 2.9341 2.9490 2.9490 5.0667 5.0667 5.9076 5.9076 5.9931 5.9931 6.2168 6.2168 6.5433 6.5433 7.6820 7.6820 7.7204 7.7204 8.3017 8.3017 8.4615 8.4615 8.8132 8.8132 9.2816 9.2816 9.5451 9.5451 10.2077 10.2077 k = 0.5000 0.1636 0.2584 ( 5584 PWs) bands (ev): -1.0393 -1.0393 -0.8267 -0.8267 2.9087 2.9087 2.9312 2.9312 5.1337 5.1337 5.9935 5.9935 6.0713 6.0713 6.2317 6.2317 6.6030 6.6030 7.6032 7.6032 7.6706 7.6706 8.3965 8.3965 8.5372 8.5372 8.8588 8.8588 9.2990 9.2990 9.4809 9.4809 10.1631 10.1631 k = 0.5000 0.1636 0.2297 ( 5588 PWs) bands (ev): -1.0653 -1.0653 -0.8527 -0.8527 2.8859 2.8859 2.9150 2.9150 5.1986 5.1986 6.0752 6.0752 6.1448 6.1448 6.2455 6.2455 6.6637 6.6637 7.5274 7.5274 7.6183 7.6183 8.4560 8.4560 8.6481 8.6481 8.9010 8.9010 9.3139 9.3139 9.4195 9.4195 10.1260 10.1261 k = 0.5000 0.1636 0.2010 ( 5572 PWs) bands (ev): -1.0882 -1.0882 -0.8757 -0.8757 2.8657 2.8657 2.9005 2.9005 5.2607 5.2607 6.1517 6.1517 6.2124 6.2124 6.2584 6.2584 6.7250 6.7250 7.4569 7.4569 7.5637 7.5637 8.5000 8.5000 8.7732 8.7732 8.9394 8.9394 9.3199 9.3199 9.3666 9.3666 10.0219 10.0219 k = 0.5000 0.1636 0.1722 ( 5560 PWs) bands (ev): -1.1082 -1.1082 -0.8956 -0.8956 2.8481 2.8481 2.8879 2.8879 5.3188 5.3188 6.2218 6.2218 6.2667 6.2667 6.2761 6.2761 6.7864 6.7864 7.3930 7.3930 7.5074 7.5074 8.5392 8.5392 8.9005 8.9005 8.9734 8.9734 9.2885 9.2885 9.3509 9.3509 9.9274 9.9274 k = 0.5000 0.1636 0.1435 ( 5568 PWs) bands (ev): -1.1250 -1.1250 -0.9125 -0.9125 2.8332 2.8332 2.8771 2.8771 5.3718 5.3718 6.2766 6.2766 6.2871 6.2871 6.3262 6.3262 6.8472 6.8472 7.3369 7.3369 7.4504 7.4504 8.5764 8.5764 9.0027 9.0027 9.0254 9.0254 9.2379 9.2379 9.3545 9.3545 9.8440 9.8440 k = 0.5000 0.1636 0.1148 ( 5558 PWs) bands (ev): -1.1389 -1.1389 -0.9264 -0.9264 2.8209 2.8209 2.8682 2.8682 5.4183 5.4183 6.2866 6.2866 6.3398 6.3398 6.3692 6.3692 6.9068 6.9068 7.2898 7.2898 7.3934 7.3934 8.6117 8.6117 9.0270 9.0270 9.1435 9.1435 9.1903 9.1903 9.3577 9.3577 9.7732 9.7732 k = 0.5000 0.1636 0.0861 ( 5560 PWs) bands (ev): -1.1496 -1.1496 -0.9371 -0.9371 2.8114 2.8114 2.8612 2.8612 5.4568 5.4568 6.2933 6.2933 6.3840 6.3840 6.4026 6.4026 6.9644 6.9644 7.2522 7.2522 7.3377 7.3377 8.6440 8.6440 9.0454 9.0454 9.1453 9.1453 9.2560 9.2560 9.3590 9.3590 9.7163 9.7163 k = 0.5000 0.1636 0.0574 ( 5552 PWs) bands (ev): -1.1573 -1.1573 -0.9448 -0.9448 2.8046 2.8046 2.8562 2.8562 5.4858 5.4858 6.2981 6.2981 6.4165 6.4165 6.4265 6.4265 7.0191 7.0191 7.2238 7.2238 7.2857 7.2857 8.6712 8.6712 9.0565 9.0565 9.1129 9.1129 9.3510 9.3510 9.3589 9.3589 9.6747 9.6747 k = 0.5000 0.1636 0.0287 ( 5550 PWs) bands (ev): -1.1619 -1.1619 -0.9495 -0.9495 2.8005 2.8005 2.8533 2.8533 5.5038 5.5038 6.3009 6.3009 6.4351 6.4351 6.4420 6.4420 7.0670 7.0670 7.2013 7.2013 7.2446 7.2446 8.6899 8.6899 9.0584 9.0584 9.0957 9.0957 9.3583 9.3583 9.4204 9.4204 9.6492 9.6492 k = 0.5000 0.1636 0.0000 ( 5556 PWs) bands (ev): -1.1635 -1.1635 -0.9510 -0.9510 2.7991 2.7991 2.8522 2.8522 5.5099 5.5099 6.3019 6.3019 6.4406 6.4406 6.4479 6.4479 7.0912 7.0912 7.1870 7.1870 7.2294 7.2294 8.6967 8.6967 9.0565 9.0565 9.0920 9.0920 9.3581 9.3581 9.4470 9.4470 9.6406 9.6406 k = 0.0000 0.0000 1.6076 ( 5520 PWs) bands (ev): 1.8927 1.8927 2.6370 2.6370 3.1087 3.1087 3.1621 3.1621 3.4149 3.4149 3.4566 3.4566 3.9810 3.9810 4.7430 4.7430 5.4329 5.4329 5.8361 5.8361 6.2637 6.2637 6.4192 6.4192 6.9621 6.9621 7.6161 7.6161 9.3547 9.3547 10.5750 10.5750 10.6790 10.6790 k = 0.0250 0.0082 1.6076 ( 5524 PWs) bands (ev): 1.8928 1.8928 2.6367 2.6367 3.1087 3.1087 3.1620 3.1620 3.4151 3.4151 3.4563 3.4563 3.9842 3.9842 4.7336 4.7336 5.4420 5.4420 5.8375 5.8375 6.2534 6.2534 6.4302 6.4302 6.9599 6.9599 7.6085 7.6085 9.3665 9.3665 10.5750 10.5750 10.6781 10.6781 k = 0.0500 0.0164 1.6076 ( 5516 PWs) bands (ev): 1.8929 1.8929 2.6358 2.6358 3.1088 3.1088 3.1618 3.1618 3.4159 3.4159 3.4557 3.4557 3.9940 3.9940 4.7069 4.7069 5.4672 5.4672 5.8418 5.8418 6.2285 6.2285 6.4573 6.4573 6.9533 6.9533 7.5866 7.5866 9.4007 9.4007 10.5747 10.5747 10.6752 10.6752 k = 0.0750 0.0245 1.6076 ( 5516 PWs) bands (ev): 1.8932 1.8932 2.6344 2.6344 3.1090 3.1090 3.1615 3.1615 3.4171 3.4171 3.4546 3.4546 4.0102 4.0102 4.6667 4.6667 5.5044 5.5044 5.8489 5.8489 6.1973 6.1973 6.4921 6.4921 6.9424 6.9424 7.5531 7.5531 9.4550 9.4550 10.5743 10.5743 10.6698 10.6698 k = 0.1000 0.0327 1.6076 ( 5512 PWs) bands (ev): 1.8935 1.8935 2.6326 2.6326 3.1092 3.1092 3.1611 3.1611 3.4187 3.4187 3.4531 3.4531 4.0325 4.0325 4.6175 4.6175 5.5485 5.5485 5.8588 5.8588 6.1640 6.1640 6.5304 6.5304 6.9274 6.9274 7.5116 7.5116 9.5259 9.5259 10.5735 10.5735 10.6609 10.6609 k = 0.1250 0.0409 1.6076 ( 5512 PWs) bands (ev): 1.8938 1.8938 2.6307 2.6307 3.1094 3.1094 3.1606 3.1606 3.4207 3.4207 3.4512 3.4512 4.0607 4.0607 4.5627 4.5627 5.5947 5.5947 5.8714 5.8714 6.1305 6.1305 6.5702 6.5702 6.9085 6.9085 7.4664 7.4664 9.6093 9.6093 10.5719 10.5719 10.6472 10.6472 k = 0.1500 0.0491 1.6076 ( 5500 PWs) bands (ev): 1.8941 1.8941 2.6287 2.6287 3.1096 3.1096 3.1602 3.1602 3.4230 3.4230 3.4491 3.4491 4.0943 4.0943 4.5051 4.5051 5.6389 5.6389 5.8866 5.8866 6.0980 6.0980 6.6103 6.6103 6.8859 6.8859 7.4217 7.4217 9.7005 9.7005 10.5681 10.5681 10.6274 10.6274 k = 0.1750 0.0573 1.6076 ( 5500 PWs) bands (ev): 1.8944 1.8944 2.6270 2.6270 3.1098 3.1098 3.1598 3.1598 3.4254 3.4254 3.4468 3.4468 4.1329 4.1329 4.4466 4.4466 5.6776 5.6776 5.9040 5.9040 6.0671 6.0671 6.6502 6.6502 6.8599 6.8599 7.3816 7.3816 9.7940 9.7940 10.5561 10.5561 10.6046 10.6046 k = 0.2000 0.0655 1.6076 ( 5508 PWs) bands (ev): 1.8947 1.8947 2.6256 2.6256 3.1100 3.1100 3.1595 3.1595 3.4278 3.4278 3.4445 3.4445 4.1760 4.1760 4.3888 4.3888 5.7078 5.7078 5.9228 5.9228 6.0387 6.0387 6.6893 6.6893 6.8308 6.8308 7.3498 7.3498 9.8816 9.8816 10.5249 10.5249 10.5910 10.5910 k = 0.2250 0.0736 1.6076 ( 5512 PWs) bands (ev): 1.8948 1.8948 2.6247 2.6247 3.1100 3.1100 3.1594 3.1594 3.4299 3.4299 3.4426 3.4426 4.2222 4.2222 4.3335 4.3335 5.7269 5.7269 5.9410 5.9410 6.0148 6.0148 6.7271 6.7271 6.7991 6.7991 7.3293 7.3293 9.9492 9.9492 10.4862 10.4862 10.5866 10.5866 k = 0.2500 0.0818 1.6076 ( 5516 PWs) bands (ev): 1.8949 1.8949 2.6244 2.6244 3.1100 3.1100 3.1594 3.1594 3.4308 3.4308 3.4416 3.4416 4.2579 4.2579 4.2948 4.2948 5.7335 5.7335 5.9504 5.9504 6.0036 6.0036 6.7598 6.7598 6.7684 6.7684 7.3223 7.3223 9.9759 9.9759 10.4682 10.4682 10.5855 10.5855 Writing output data file ZrAl3.save init_run : 0.23s CPU 0.37s WALL ( 1 calls) electrons : 712.53s CPU 740.97s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.04s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 712.52s CPU 740.96s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.07s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.08s WALL ( 330 calls) cegterg : 489.71s CPU 492.74s WALL ( 958 calls) Called by sum_band: Called by *egterg: h_psi : 437.59s CPU 439.92s WALL ( 17372 calls) s_psi : 11.93s CPU 11.96s WALL ( 17372 calls) g_psi : 0.38s CPU 0.38s WALL ( 16084 calls) cdiaghg : 66.98s CPU 68.06s WALL ( 16414 calls) cegterg:over : 8.00s CPU 7.90s WALL ( 16084 calls) cegterg:upda : 9.00s CPU 9.06s WALL ( 16084 calls) cegterg:last : 3.47s CPU 3.46s WALL ( 2286 calls) cdiaghg:chol : 4.04s CPU 4.08s WALL ( 16414 calls) cdiaghg:inve : 1.85s CPU 1.79s WALL ( 16414 calls) cdiaghg:para : 3.85s CPU 4.04s WALL ( 32828 calls) Called by h_psi: h_psi:vloc : 408.59s CPU 411.16s WALL ( 17372 calls) h_psi:vnl : 28.67s CPU 28.41s WALL ( 17372 calls) add_vuspsi : 15.64s CPU 15.46s WALL ( 17372 calls) General routines calbec : 12.96s CPU 12.90s WALL ( 17372 calls) fft : 0.00s CPU 0.01s WALL ( 15 calls) fftw : 383.68s CPU 386.33s WALL ( 970780 calls) davcio : 0.17s CPU 0.17s WALL ( 660 calls) Parallel routines fft_scatter : 82.39s CPU 82.27s WALL ( 970795 calls) PWSCF : 12m 5.75s CPU 13m 9.28s WALL This run was terminated on: 18:53:12 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. 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