Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:36: 5 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: ./CaAl4.save/ file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 74 49 14 1521 823 133 Max 75 50 15 1524 843 136 Sum 2673 1789 525 54795 30061 4833 bravais-lattice index = 14 lattice parameter (alat) = 12.0598 a.u. unit-cell volume = 715.1303 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.059763 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.767262 celldm(5)= -0.767262 celldm(6)= 0.534524 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.534524 0.845153 0.000000 ) a(3) = ( -0.767262 -0.422577 0.482429 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.632459 1.036422 ) b(2) = ( 0.000000 1.183218 1.036422 ) b(3) = ( 0.000000 0.000000 2.072843 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Ca 10.00 40.07800 Ca( 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= 333 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 2) = ( 0.0000000 0.0000000 0.0199312), wk = 0.0030030 k( 3) = ( 0.0000000 0.0000000 0.0398624), wk = 0.0030030 k( 4) = ( 0.0000000 0.0000000 0.0597936), wk = 0.0030030 k( 5) = ( 0.0000000 0.0000000 0.0797247), wk = 0.0030030 k( 6) = ( 0.0000000 0.0000000 0.0996559), wk = 0.0030030 k( 7) = ( 0.0000000 0.0000000 0.1195871), wk = 0.0030030 k( 8) = ( 0.0000000 0.0000000 0.1395183), wk = 0.0030030 k( 9) = ( 0.0000000 0.0000000 0.1594495), wk = 0.0030030 k( 10) = ( 0.0000000 0.0000000 0.1793807), wk = 0.0030030 k( 11) = ( 0.0000000 0.0000000 0.1993119), wk = 0.0030030 k( 12) = ( 0.0000000 0.0000000 0.2192431), wk = 0.0030030 k( 13) = ( 0.0000000 0.0000000 0.2391742), wk = 0.0030030 k( 14) = ( 0.0000000 0.0000000 0.2591054), wk = 0.0030030 k( 15) = ( 0.0000000 0.0000000 0.2790366), wk = 0.0030030 k( 16) = ( 0.0000000 0.0000000 0.2989678), wk = 0.0030030 k( 17) = ( 0.0000000 0.0000000 0.3188990), wk = 0.0030030 k( 18) = ( 0.0000000 0.0000000 0.3388302), wk = 0.0030030 k( 19) = ( 0.0000000 0.0000000 0.3587614), wk = 0.0030030 k( 20) = ( 0.0000000 0.0000000 0.3786925), wk = 0.0030030 k( 21) = ( 0.0000000 0.0000000 0.3986237), wk = 0.0030030 k( 22) = ( 0.0000000 0.0000000 0.4185549), wk = 0.0030030 k( 23) = ( 0.0000000 0.0000000 0.4384861), wk = 0.0030030 k( 24) = ( 0.0000000 0.0000000 0.4584173), wk = 0.0030030 k( 25) = ( 0.0000000 0.0000000 0.4783485), wk = 0.0030030 k( 26) = ( 0.0000000 0.0000000 0.4982797), wk = 0.0030030 k( 27) = ( 0.0000000 0.0000000 0.5182109), wk = 0.0030030 k( 28) = ( 0.0000000 0.0000000 0.5381420), wk = 0.0030030 k( 29) = ( 0.0000000 0.0000000 0.5580732), wk = 0.0030030 k( 30) = ( 0.0000000 0.0000000 0.5780044), wk = 0.0030030 k( 31) = ( 0.0000000 0.0000000 0.5979356), wk = 0.0030030 k( 32) = ( 0.0000000 0.0000000 0.6178668), wk = 0.0030030 k( 33) = ( 0.0000000 0.0000000 0.6377980), wk = 0.0030030 k( 34) = ( 0.0000000 0.0000000 0.6577292), wk = 0.0030030 k( 35) = ( 0.0000000 0.0000000 0.6776603), wk = 0.0030030 k( 36) = ( 0.0000000 0.0000000 0.6975915), wk = 0.0030030 k( 37) = ( 0.0000000 0.0000000 0.7175227), wk = 0.0030030 k( 38) = ( 0.0000000 0.0000000 0.7374539), wk = 0.0030030 k( 39) = ( 0.0000000 0.0000000 0.7573851), wk = 0.0030030 k( 40) = ( 0.0000000 0.0000000 0.7773163), wk = 0.0030030 k( 41) = ( 0.0000000 0.0000000 0.7972475), wk = 0.0030030 k( 42) = ( 0.0000000 0.0000000 0.8171786), wk = 0.0030030 k( 43) = ( 0.0000000 0.0000000 0.8371098), wk = 0.0030030 k( 44) = ( 0.0000000 0.0000000 0.8570410), wk = 0.0030030 k( 45) = ( 0.0000000 0.0000000 0.8769722), wk = 0.0030030 k( 46) = ( 0.0000000 0.0000000 0.8969034), wk = 0.0030030 k( 47) = ( 0.0000000 0.0000000 0.9168346), wk = 0.0030030 k( 48) = ( 0.0000000 0.0000000 0.9367658), wk = 0.0030030 k( 49) = ( 0.0000000 0.0000000 0.9566970), wk = 0.0030030 k( 50) = ( 0.0000000 0.0000000 0.9766281), wk = 0.0030030 k( 51) = ( 0.0000000 0.0000000 0.9965593), wk = 0.0030030 k( 52) = ( 0.0000000 0.0000000 1.0164905), wk = 0.0030030 k( 53) = ( 0.0000000 0.0000000 1.0364217), wk = 0.0030030 k( 54) = ( 0.0000000 0.0000000 1.0364217), wk = 0.0030030 k( 55) = ( -0.0094792 0.0172112 1.0364217), wk = 0.0030030 k( 56) = ( -0.0189585 0.0344224 1.0364217), wk = 0.0030030 k( 57) = ( -0.0284377 0.0516337 1.0364217), wk = 0.0030030 k( 58) = ( -0.0379169 0.0688449 1.0364217), wk = 0.0030030 k( 59) = ( -0.0473962 0.0860561 1.0364217), wk = 0.0030030 k( 60) = ( -0.0568754 0.1032673 1.0364217), wk = 0.0030030 k( 61) = ( -0.0663546 0.1204785 1.0364217), wk = 0.0030030 k( 62) = ( -0.0758339 0.1376897 1.0364217), wk = 0.0030030 k( 63) = ( -0.0758339 0.1376897 1.0364217), wk = 0.0030030 k( 64) = ( -0.0826753 0.1501115 1.0222406), wk = 0.0030030 k( 65) = ( -0.0895167 0.1625332 1.0080594), wk = 0.0030030 k( 66) = ( -0.0963580 0.1749550 0.9938783), wk = 0.0030030 k( 67) = ( -0.1031994 0.1873767 0.9796972), wk = 0.0030030 k( 68) = ( -0.1100408 0.1997985 0.9655160), wk = 0.0030030 k( 69) = ( -0.1168822 0.2122202 0.9513349), wk = 0.0030030 k( 70) = ( -0.1237236 0.2246420 0.9371538), wk = 0.0030030 k( 71) = ( -0.1305650 0.2370637 0.9229727), wk = 0.0030030 k( 72) = ( -0.1374064 0.2494855 0.9087915), wk = 0.0030030 k( 73) = ( -0.1442478 0.2619072 0.8946104), wk = 0.0030030 k( 74) = ( -0.1510892 0.2743290 0.8804293), wk = 0.0030030 k( 75) = ( -0.1579305 0.2867507 0.8662482), wk = 0.0030030 k( 76) = ( -0.1647719 0.2991725 0.8520670), wk = 0.0030030 k( 77) = ( -0.1716133 0.3115942 0.8378859), wk = 0.0030030 k( 78) = ( -0.1784547 0.3240160 0.8237048), wk = 0.0030030 k( 79) = ( -0.1852961 0.3364377 0.8095236), wk = 0.0030030 k( 80) = ( -0.1921375 0.3488595 0.7953425), wk = 0.0030030 k( 81) = ( -0.1989789 0.3612812 0.7811614), wk = 0.0030030 k( 82) = ( -0.2058203 0.3737029 0.7669803), wk = 0.0030030 k( 83) = ( -0.2126617 0.3861247 0.7527991), wk = 0.0030030 k( 84) = ( -0.2195031 0.3985464 0.7386180), wk = 0.0030030 k( 85) = ( -0.2263444 0.4109682 0.7244369), wk = 0.0030030 k( 86) = ( -0.2331858 0.4233899 0.7102557), wk = 0.0030030 k( 87) = ( -0.2400272 0.4358117 0.6960746), wk = 0.0030030 k( 88) = ( -0.2468686 0.4482334 0.6818935), wk = 0.0030030 k( 89) = ( -0.2537100 0.4606552 0.6677124), wk = 0.0030030 k( 90) = ( -0.2605514 0.4730769 0.6535312), wk = 0.0030030 k( 91) = ( -0.2673928 0.4854987 0.6393501), wk = 0.0030030 k( 92) = ( -0.2742342 0.4979204 0.6251690), wk = 0.0030030 k( 93) = ( -0.2810756 0.5103422 0.6109879), wk = 0.0030030 k( 94) = ( -0.2879169 0.5227639 0.5968067), wk = 0.0030030 k( 95) = ( -0.2879169 0.5227639 0.5968067), wk = 0.0030030 k( 96) = ( -0.2810618 0.5103171 0.5825970), wk = 0.0030030 k( 97) = ( -0.2742066 0.4978704 0.5683874), wk = 0.0030030 k( 98) = ( -0.2673514 0.4854236 0.5541777), wk = 0.0030030 k( 99) = ( -0.2604963 0.4729769 0.5399680), wk = 0.0030030 k( 100) = ( -0.2536411 0.4605301 0.5257583), wk = 0.0030030 k( 101) = ( -0.2467860 0.4480834 0.5115486), wk = 0.0030030 k( 102) = ( -0.2399308 0.4356366 0.4973389), wk = 0.0030030 k( 103) = ( -0.2330756 0.4231898 0.4831293), wk = 0.0030030 k( 104) = ( -0.2262204 0.4107431 0.4689196), wk = 0.0030030 k( 105) = ( -0.2193653 0.3982963 0.4547099), wk = 0.0030030 k( 106) = ( -0.2125101 0.3858495 0.4405002), wk = 0.0030030 k( 107) = ( -0.2056550 0.3734028 0.4262905), wk = 0.0030030 k( 108) = ( -0.1987998 0.3609560 0.4120808), wk = 0.0030030 k( 109) = ( -0.1919446 0.3485093 0.3978711), wk = 0.0030030 k( 110) = ( -0.1850895 0.3360625 0.3836615), wk = 0.0030030 k( 111) = ( -0.1782343 0.3236157 0.3694518), wk = 0.0030030 k( 112) = ( -0.1713791 0.3111690 0.3552421), wk = 0.0030030 k( 113) = ( -0.1645240 0.2987222 0.3410324), wk = 0.0030030 k( 114) = ( -0.1576688 0.2862755 0.3268227), wk = 0.0030030 k( 115) = ( -0.1508136 0.2738287 0.3126130), wk = 0.0030030 k( 116) = ( -0.1439585 0.2613820 0.2984034), wk = 0.0030030 k( 117) = ( -0.1371033 0.2489352 0.2841937), wk = 0.0030030 k( 118) = ( -0.1302481 0.2364884 0.2699840), wk = 0.0030030 k( 119) = ( -0.1233930 0.2240417 0.2557743), wk = 0.0030030 k( 120) = ( -0.1165378 0.2115949 0.2415646), wk = 0.0030030 k( 121) = ( -0.1096826 0.1991481 0.2273549), wk = 0.0030030 k( 122) = ( -0.1028275 0.1867014 0.2131453), wk = 0.0030030 k( 123) = ( -0.0959723 0.1742546 0.1989356), wk = 0.0030030 k( 124) = ( -0.0891172 0.1618079 0.1847259), wk = 0.0030030 k( 125) = ( -0.0822620 0.1493611 0.1705162), wk = 0.0030030 k( 126) = ( -0.0754068 0.1369144 0.1563065), wk = 0.0030030 k( 127) = ( -0.0685517 0.1244676 0.1420968), wk = 0.0030030 k( 128) = ( -0.0616965 0.1120208 0.1278872), wk = 0.0030030 k( 129) = ( -0.0548413 0.0995741 0.1136775), wk = 0.0030030 k( 130) = ( -0.0479862 0.0871273 0.0994678), wk = 0.0030030 k( 131) = ( -0.0411310 0.0746806 0.0852581), wk = 0.0030030 k( 132) = ( -0.0342758 0.0622338 0.0710484), wk = 0.0030030 k( 133) = ( -0.0274207 0.0497870 0.0568387), wk = 0.0030030 k( 134) = ( -0.0205655 0.0373403 0.0426291), wk = 0.0030030 k( 135) = ( -0.0137103 0.0248935 0.0284194), wk = 0.0030030 k( 136) = ( -0.0068552 0.0124468 0.0142097), wk = 0.0030030 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 138) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 139) = ( 0.0172414 0.0094958 -0.0000000), wk = 0.0030030 k( 140) = ( 0.0344828 0.0189917 -0.0000000), wk = 0.0030030 k( 141) = ( 0.0517241 0.0284875 -0.0000000), wk = 0.0030030 k( 142) = ( 0.0689655 0.0379834 -0.0000000), wk = 0.0030030 k( 143) = ( 0.0862069 0.0474792 -0.0000000), wk = 0.0030030 k( 144) = ( 0.1034483 0.0569751 -0.0000000), wk = 0.0030030 k( 145) = ( 0.1206897 0.0664709 -0.0000000), wk = 0.0030030 k( 146) = ( 0.1379310 0.0759668 -0.0000000), wk = 0.0030030 k( 147) = ( 0.1551724 0.0854626 -0.0000000), wk = 0.0030030 k( 148) = ( 0.1724138 0.0949585 -0.0000000), wk = 0.0030030 k( 149) = ( 0.1896552 0.1044543 -0.0000000), wk = 0.0030030 k( 150) = ( 0.2068966 0.1139501 -0.0000000), wk = 0.0030030 k( 151) = ( 0.2241379 0.1234460 -0.0000000), wk = 0.0030030 k( 152) = ( 0.2413793 0.1329418 -0.0000000), wk = 0.0030030 k( 153) = ( 0.2586207 0.1424377 -0.0000000), wk = 0.0030030 k( 154) = ( 0.2758621 0.1519335 -0.0000000), wk = 0.0030030 k( 155) = ( 0.2931034 0.1614294 -0.0000000), wk = 0.0030030 k( 156) = ( 0.3103448 0.1709252 -0.0000000), wk = 0.0030030 k( 157) = ( 0.3275862 0.1804211 -0.0000000), wk = 0.0030030 k( 158) = ( 0.3448276 0.1899169 -0.0000000), wk = 0.0030030 k( 159) = ( 0.3620690 0.1994128 -0.0000000), wk = 0.0030030 k( 160) = ( 0.3793103 0.2089086 -0.0000000), wk = 0.0030030 k( 161) = ( 0.3965517 0.2184044 -0.0000000), wk = 0.0030030 k( 162) = ( 0.4137931 0.2279003 -0.0000000), wk = 0.0030030 k( 163) = ( 0.4310345 0.2373961 -0.0000000), wk = 0.0030030 k( 164) = ( 0.4482759 0.2468920 -0.0000000), wk = 0.0030030 k( 165) = ( 0.4655172 0.2563878 -0.0000000), wk = 0.0030030 k( 166) = ( 0.4827586 0.2658837 -0.0000000), wk = 0.0030030 k( 167) = ( 0.5000000 0.2753795 -0.0000000), wk = 0.0030030 k( 168) = ( 0.5000000 0.2753795 -0.0000000), wk = 0.0030030 k( 169) = ( 0.4931586 0.2878013 0.0141811), wk = 0.0030030 k( 170) = ( 0.4863172 0.3002230 0.0283623), wk = 0.0030030 k( 171) = ( 0.4794758 0.3126448 0.0425434), wk = 0.0030030 k( 172) = ( 0.4726344 0.3250665 0.0567245), wk = 0.0030030 k( 173) = ( 0.4657930 0.3374883 0.0709057), wk = 0.0030030 k( 174) = ( 0.4589517 0.3499100 0.0850868), wk = 0.0030030 k( 175) = ( 0.4521103 0.3623317 0.0992679), wk = 0.0030030 k( 176) = ( 0.4452689 0.3747535 0.1134490), wk = 0.0030030 k( 177) = ( 0.4384275 0.3871752 0.1276302), wk = 0.0030030 k( 178) = ( 0.4315861 0.3995970 0.1418113), wk = 0.0030030 k( 179) = ( 0.4247447 0.4120187 0.1559924), wk = 0.0030030 k( 180) = ( 0.4179033 0.4244405 0.1701735), wk = 0.0030030 k( 181) = ( 0.4110619 0.4368622 0.1843547), wk = 0.0030030 k( 182) = ( 0.4042206 0.4492840 0.1985358), wk = 0.0030030 k( 183) = ( 0.3973792 0.4617057 0.2127169), wk = 0.0030030 k( 184) = ( 0.3905378 0.4741275 0.2268981), wk = 0.0030030 k( 185) = ( 0.3836964 0.4865492 0.2410792), wk = 0.0030030 k( 186) = ( 0.3768550 0.4989709 0.2552603), wk = 0.0030030 k( 187) = ( 0.3700136 0.5113927 0.2694414), wk = 0.0030030 k( 188) = ( 0.3631722 0.5238144 0.2836226), wk = 0.0030030 k( 189) = ( 0.3563308 0.5362362 0.2978037), wk = 0.0030030 k( 190) = ( 0.3494894 0.5486579 0.3119848), wk = 0.0030030 k( 191) = ( 0.3426480 0.5610797 0.3261660), wk = 0.0030030 k( 192) = ( 0.3358067 0.5735014 0.3403471), wk = 0.0030030 k( 193) = ( 0.3289653 0.5859232 0.3545282), wk = 0.0030030 k( 194) = ( 0.3221239 0.5983449 0.3687093), wk = 0.0030030 k( 195) = ( 0.3152825 0.6107667 0.3828905), wk = 0.0030030 k( 196) = ( 0.3084411 0.6231884 0.3970716), wk = 0.0030030 k( 197) = ( 0.3015997 0.6356102 0.4112527), wk = 0.0030030 k( 198) = ( 0.2947583 0.6480319 0.4254338), wk = 0.0030030 k( 199) = ( 0.2879169 0.6604537 0.4396150), wk = 0.0030030 k( 200) = ( 0.2879169 0.6604537 0.4396150), wk = 0.0030030 k( 201) = ( 0.2699221 0.6561509 0.4445272), wk = 0.0030030 k( 202) = ( 0.2519273 0.6518481 0.4494395), wk = 0.0030030 k( 203) = ( 0.2339325 0.6475453 0.4543517), wk = 0.0030030 k( 204) = ( 0.2159377 0.6432424 0.4592640), wk = 0.0030030 k( 205) = ( 0.1979429 0.6389396 0.4641762), wk = 0.0030030 k( 206) = ( 0.1799481 0.6346368 0.4690884), wk = 0.0030030 k( 207) = ( 0.1619533 0.6303340 0.4740007), wk = 0.0030030 k( 208) = ( 0.1439585 0.6260312 0.4789129), wk = 0.0030030 k( 209) = ( 0.1259637 0.6217284 0.4838252), wk = 0.0030030 k( 210) = ( 0.1079689 0.6174256 0.4887374), wk = 0.0030030 k( 211) = ( 0.0899740 0.6131228 0.4936496), wk = 0.0030030 k( 212) = ( 0.0719792 0.6088200 0.4985619), wk = 0.0030030 k( 213) = ( 0.0539844 0.6045172 0.5034741), wk = 0.0030030 k( 214) = ( 0.0359896 0.6002144 0.5083864), wk = 0.0030030 k( 215) = ( 0.0179948 0.5959116 0.5132986), wk = 0.0030030 k( 216) = ( 0.0000000 0.5916088 0.5182109), wk = 0.0030030 k( 217) = ( 0.0000000 0.5916088 0.5182109), wk = 0.0030030 k( 218) = ( 0.0067568 0.5793407 0.5322166), wk = 0.0030030 k( 219) = ( 0.0135135 0.5670726 0.5462222), wk = 0.0030030 k( 220) = ( 0.0202703 0.5548045 0.5602279), wk = 0.0030030 k( 221) = ( 0.0270270 0.5425365 0.5742337), wk = 0.0030030 k( 222) = ( 0.0337838 0.5302684 0.5882393), wk = 0.0030030 k( 223) = ( 0.0405405 0.5180003 0.6022450), wk = 0.0030030 k( 224) = ( 0.0472973 0.5057322 0.6162507), wk = 0.0030030 k( 225) = ( 0.0540540 0.4934641 0.6302564), wk = 0.0030030 k( 226) = ( 0.0608108 0.4811960 0.6442621), wk = 0.0030030 k( 227) = ( 0.0675676 0.4689280 0.6582678), wk = 0.0030030 k( 228) = ( 0.0743243 0.4566599 0.6722735), wk = 0.0030030 k( 229) = ( 0.0810811 0.4443918 0.6862792), wk = 0.0030030 k( 230) = ( 0.0878378 0.4321237 0.7002849), wk = 0.0030030 k( 231) = ( 0.0945946 0.4198556 0.7142906), wk = 0.0030030 k( 232) = ( 0.1013514 0.4075876 0.7282963), wk = 0.0030030 k( 233) = ( 0.1081081 0.3953195 0.7423020), wk = 0.0030030 k( 234) = ( 0.1148649 0.3830514 0.7563077), wk = 0.0030030 k( 235) = ( 0.1216216 0.3707833 0.7703134), wk = 0.0030030 k( 236) = ( 0.1283784 0.3585152 0.7843191), wk = 0.0030030 k( 237) = ( 0.1351351 0.3462471 0.7983248), wk = 0.0030030 k( 238) = ( 0.1418919 0.3339791 0.8123305), wk = 0.0030030 k( 239) = ( 0.1486486 0.3217110 0.8263362), wk = 0.0030030 k( 240) = ( 0.1554054 0.3094429 0.8403419), wk = 0.0030030 k( 241) = ( 0.1621622 0.2971748 0.8543476), wk = 0.0030030 k( 242) = ( 0.1689189 0.2849067 0.8683533), wk = 0.0030030 k( 243) = ( 0.1756757 0.2726386 0.8823590), wk = 0.0030030 k( 244) = ( 0.1824324 0.2603706 0.8963647), wk = 0.0030030 k( 245) = ( 0.1891892 0.2481025 0.9103704), wk = 0.0030030 k( 246) = ( 0.1959460 0.2358344 0.9243761), wk = 0.0030030 k( 247) = ( 0.2027027 0.2235663 0.9383818), wk = 0.0030030 k( 248) = ( 0.2094595 0.2112982 0.9523875), wk = 0.0030030 k( 249) = ( 0.2162162 0.1990302 0.9663932), wk = 0.0030030 k( 250) = ( 0.2229730 0.1867621 0.9803989), wk = 0.0030030 k( 251) = ( 0.2297297 0.1744940 0.9944046), wk = 0.0030030 k( 252) = ( 0.2364865 0.1622259 1.0084103), wk = 0.0030030 k( 253) = ( 0.2432432 0.1499578 1.0224160), wk = 0.0030030 k( 254) = ( 0.2500000 0.1376898 1.0364217), wk = 0.0030030 k( 255) = ( 0.2500000 0.1376898 1.0364217), wk = 0.0030030 k( 256) = ( 0.2647059 0.1457892 1.0271751), wk = 0.0030030 k( 257) = ( 0.2794118 0.1538885 1.0179285), wk = 0.0030030 k( 258) = ( 0.2941177 0.1619879 1.0086820), wk = 0.0030030 k( 259) = ( 0.3088235 0.1700873 0.9994354), wk = 0.0030030 k( 260) = ( 0.3235294 0.1781867 0.9901888), wk = 0.0030030 k( 261) = ( 0.3382353 0.1862861 0.9809423), wk = 0.0030030 k( 262) = ( 0.3529412 0.1943855 0.9716957), wk = 0.0030030 k( 263) = ( 0.3676471 0.2024849 0.9624491), wk = 0.0030030 k( 264) = ( 0.3823529 0.2105843 0.9532025), wk = 0.0030030 k( 265) = ( 0.3970588 0.2186837 0.9439559), wk = 0.0030030 k( 266) = ( 0.4117647 0.2267831 0.9347094), wk = 0.0030030 k( 267) = ( 0.4264706 0.2348825 0.9254628), wk = 0.0030030 k( 268) = ( 0.4411765 0.2429819 0.9162162), wk = 0.0030030 k( 269) = ( 0.4558823 0.2510813 0.9069697), wk = 0.0030030 k( 270) = ( 0.4705882 0.2591807 0.8977231), wk = 0.0030030 k( 271) = ( 0.4852941 0.2672801 0.8884765), wk = 0.0030030 k( 272) = ( 0.5000000 0.2753795 0.8792300), wk = 0.0030030 k( 273) = ( 0.5000000 0.2753795 0.8792300), wk = 0.0030030 k( 274) = ( 0.5000000 0.2753795 0.8592475), wk = 0.0030030 k( 275) = ( 0.5000000 0.2753795 0.8392650), wk = 0.0030030 k( 276) = ( 0.5000000 0.2753795 0.8192825), wk = 0.0030030 k( 277) = ( 0.5000000 0.2753795 0.7993000), wk = 0.0030030 k( 278) = ( 0.5000000 0.2753795 0.7793175), wk = 0.0030030 k( 279) = ( 0.5000000 0.2753795 0.7593350), wk = 0.0030030 k( 280) = ( 0.5000000 0.2753795 0.7393525), wk = 0.0030030 k( 281) = ( 0.5000000 0.2753795 0.7193700), wk = 0.0030030 k( 282) = ( 0.5000000 0.2753795 0.6993875), wk = 0.0030030 k( 283) = ( 0.5000000 0.2753795 0.6794050), wk = 0.0030030 k( 284) = ( 0.5000000 0.2753795 0.6594225), wk = 0.0030030 k( 285) = ( 0.5000000 0.2753795 0.6394400), wk = 0.0030030 k( 286) = ( 0.5000000 0.2753795 0.6194575), wk = 0.0030030 k( 287) = ( 0.5000000 0.2753795 0.5994750), wk = 0.0030030 k( 288) = ( 0.5000000 0.2753795 0.5794925), wk = 0.0030030 k( 289) = ( 0.5000000 0.2753795 0.5595100), wk = 0.0030030 k( 290) = ( 0.5000000 0.2753795 0.5395275), wk = 0.0030030 k( 291) = ( 0.5000000 0.2753795 0.5195450), wk = 0.0030030 k( 292) = ( 0.5000000 0.2753795 0.4995625), wk = 0.0030030 k( 293) = ( 0.5000000 0.2753795 0.4795800), wk = 0.0030030 k( 294) = ( 0.5000000 0.2753795 0.4595975), wk = 0.0030030 k( 295) = ( 0.5000000 0.2753795 0.4396150), wk = 0.0030030 k( 296) = ( 0.5000000 0.2753795 0.4196325), wk = 0.0030030 k( 297) = ( 0.5000000 0.2753795 0.3996500), wk = 0.0030030 k( 298) = ( 0.5000000 0.2753795 0.3796675), wk = 0.0030030 k( 299) = ( 0.5000000 0.2753795 0.3596850), wk = 0.0030030 k( 300) = ( 0.5000000 0.2753795 0.3397025), wk = 0.0030030 k( 301) = ( 0.5000000 0.2753795 0.3197200), wk = 0.0030030 k( 302) = ( 0.5000000 0.2753795 0.2997375), wk = 0.0030030 k( 303) = ( 0.5000000 0.2753795 0.2797550), wk = 0.0030030 k( 304) = ( 0.5000000 0.2753795 0.2597725), wk = 0.0030030 k( 305) = ( 0.5000000 0.2753795 0.2397900), wk = 0.0030030 k( 306) = ( 0.5000000 0.2753795 0.2198075), wk = 0.0030030 k( 307) = ( 0.5000000 0.2753795 0.1998250), wk = 0.0030030 k( 308) = ( 0.5000000 0.2753795 0.1798425), wk = 0.0030030 k( 309) = ( 0.5000000 0.2753795 0.1598600), wk = 0.0030030 k( 310) = ( 0.5000000 0.2753795 0.1398775), wk = 0.0030030 k( 311) = ( 0.5000000 0.2753795 0.1198950), wk = 0.0030030 k( 312) = ( 0.5000000 0.2753795 0.0999125), wk = 0.0030030 k( 313) = ( 0.5000000 0.2753795 0.0799300), wk = 0.0030030 k( 314) = ( 0.5000000 0.2753795 0.0599475), wk = 0.0030030 k( 315) = ( 0.5000000 0.2753795 0.0399650), wk = 0.0030030 k( 316) = ( 0.5000000 0.2753795 0.0199825), wk = 0.0030030 k( 317) = ( 0.5000000 0.2753795 -0.0000000), wk = 0.0030030 k( 318) = ( 0.0000000 0.0000000 1.0364217), wk = 0.0030030 k( 319) = ( 0.0166667 0.0091793 1.0364217), wk = 0.0030030 k( 320) = ( 0.0333333 0.0183586 1.0364217), wk = 0.0030030 k( 321) = ( 0.0500000 0.0275380 1.0364217), wk = 0.0030030 k( 322) = ( 0.0666667 0.0367173 1.0364217), wk = 0.0030030 k( 323) = ( 0.0833333 0.0458966 1.0364217), wk = 0.0030030 k( 324) = ( 0.1000000 0.0550759 1.0364217), wk = 0.0030030 k( 325) = ( 0.1166667 0.0642552 1.0364217), wk = 0.0030030 k( 326) = ( 0.1333333 0.0734345 1.0364217), wk = 0.0030030 k( 327) = ( 0.1500000 0.0826139 1.0364217), wk = 0.0030030 k( 328) = ( 0.1666667 0.0917932 1.0364217), wk = 0.0030030 k( 329) = ( 0.1833333 0.1009725 1.0364217), wk = 0.0030030 k( 330) = ( 0.2000000 0.1101518 1.0364217), wk = 0.0030030 k( 331) = ( 0.2166667 0.1193311 1.0364217), wk = 0.0030030 k( 332) = ( 0.2333333 0.1285104 1.0364217), wk = 0.0030030 k( 333) = ( 0.2500000 0.1376898 1.0364217), wk = 0.0030030 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 2) = ( 0.0000000 0.0000000 0.0096154), wk = 0.0030030 k( 3) = ( 0.0000000 0.0000000 0.0192308), wk = 0.0030030 k( 4) = ( 0.0000000 0.0000000 0.0288461), wk = 0.0030030 k( 5) = ( 0.0000000 0.0000000 0.0384615), wk = 0.0030030 k( 6) = ( 0.0000000 0.0000000 0.0480769), wk = 0.0030030 k( 7) = ( 0.0000000 0.0000000 0.0576923), wk = 0.0030030 k( 8) = ( 0.0000000 0.0000000 0.0673077), wk = 0.0030030 k( 9) = ( 0.0000000 0.0000000 0.0769231), wk = 0.0030030 k( 10) = ( 0.0000000 0.0000000 0.0865385), wk = 0.0030030 k( 11) = ( 0.0000000 0.0000000 0.0961538), wk = 0.0030030 k( 12) = ( 0.0000000 0.0000000 0.1057692), wk = 0.0030030 k( 13) = ( 0.0000000 0.0000000 0.1153846), wk = 0.0030030 k( 14) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0030030 k( 15) = ( 0.0000000 0.0000000 0.1346154), wk = 0.0030030 k( 16) = ( 0.0000000 0.0000000 0.1442308), wk = 0.0030030 k( 17) = ( 0.0000000 0.0000000 0.1538461), wk = 0.0030030 k( 18) = ( 0.0000000 0.0000000 0.1634615), wk = 0.0030030 k( 19) = ( 0.0000000 0.0000000 0.1730769), wk = 0.0030030 k( 20) = ( 0.0000000 0.0000000 0.1826923), wk = 0.0030030 k( 21) = ( 0.0000000 0.0000000 0.1923077), wk = 0.0030030 k( 22) = ( 0.0000000 0.0000000 0.2019231), wk = 0.0030030 k( 23) = ( 0.0000000 0.0000000 0.2115385), wk = 0.0030030 k( 24) = ( 0.0000000 0.0000000 0.2211539), wk = 0.0030030 k( 25) = ( 0.0000000 0.0000000 0.2307692), wk = 0.0030030 k( 26) = ( 0.0000000 0.0000000 0.2403846), wk = 0.0030030 k( 27) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0030030 k( 28) = ( 0.0000000 0.0000000 0.2596154), wk = 0.0030030 k( 29) = ( 0.0000000 0.0000000 0.2692308), wk = 0.0030030 k( 30) = ( 0.0000000 0.0000000 0.2788462), wk = 0.0030030 k( 31) = ( 0.0000000 0.0000000 0.2884615), wk = 0.0030030 k( 32) = ( 0.0000000 0.0000000 0.2980769), wk = 0.0030030 k( 33) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0030030 k( 34) = ( 0.0000000 0.0000000 0.3173077), wk = 0.0030030 k( 35) = ( 0.0000000 0.0000000 0.3269231), wk = 0.0030030 k( 36) = ( 0.0000000 0.0000000 0.3365385), wk = 0.0030030 k( 37) = ( 0.0000000 0.0000000 0.3461538), wk = 0.0030030 k( 38) = ( 0.0000000 0.0000000 0.3557692), wk = 0.0030030 k( 39) = ( 0.0000000 0.0000000 0.3653846), wk = 0.0030030 k( 40) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0030030 k( 41) = ( 0.0000000 0.0000000 0.3846154), wk = 0.0030030 k( 42) = ( 0.0000000 0.0000000 0.3942308), wk = 0.0030030 k( 43) = ( 0.0000000 0.0000000 0.4038462), wk = 0.0030030 k( 44) = ( 0.0000000 0.0000000 0.4134615), wk = 0.0030030 k( 45) = ( 0.0000000 0.0000000 0.4230769), wk = 0.0030030 k( 46) = ( 0.0000000 0.0000000 0.4326923), wk = 0.0030030 k( 47) = ( 0.0000000 0.0000000 0.4423077), wk = 0.0030030 k( 48) = ( 0.0000000 0.0000000 0.4519231), wk = 0.0030030 k( 49) = ( 0.0000000 0.0000000 0.4615385), wk = 0.0030030 k( 50) = ( 0.0000000 0.0000000 0.4711538), wk = 0.0030030 k( 51) = ( 0.0000000 0.0000000 0.4807692), wk = 0.0030030 k( 52) = ( 0.0000000 0.0000000 0.4903846), wk = 0.0030030 k( 53) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030030 k( 54) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030030 k( 55) = ( -0.0094792 0.0094792 0.5000000), wk = 0.0030030 k( 56) = ( -0.0189585 0.0189585 0.5000000), wk = 0.0030030 k( 57) = ( -0.0284377 0.0284377 0.5000000), wk = 0.0030030 k( 58) = ( -0.0379169 0.0379169 0.5000000), wk = 0.0030030 k( 59) = ( -0.0473962 0.0473962 0.5000000), wk = 0.0030030 k( 60) = ( -0.0568754 0.0568754 0.5000000), wk = 0.0030030 k( 61) = ( -0.0663546 0.0663546 0.5000000), wk = 0.0030030 k( 62) = ( -0.0758339 0.0758339 0.5000000), wk = 0.0030030 k( 63) = ( -0.0758339 0.0758339 0.5000000), wk = 0.0030030 k( 64) = ( -0.0826753 0.0826753 0.4931586), wk = 0.0030030 k( 65) = ( -0.0895167 0.0895166 0.4863172), wk = 0.0030030 k( 66) = ( -0.0963580 0.0963580 0.4794758), wk = 0.0030030 k( 67) = ( -0.1031994 0.1031994 0.4726344), wk = 0.0030030 k( 68) = ( -0.1100408 0.1100408 0.4657930), wk = 0.0030030 k( 69) = ( -0.1168822 0.1168822 0.4589517), wk = 0.0030030 k( 70) = ( -0.1237236 0.1237236 0.4521103), wk = 0.0030030 k( 71) = ( -0.1305650 0.1305650 0.4452689), wk = 0.0030030 k( 72) = ( -0.1374064 0.1374064 0.4384275), wk = 0.0030030 k( 73) = ( -0.1442478 0.1442478 0.4315861), wk = 0.0030030 k( 74) = ( -0.1510892 0.1510892 0.4247447), wk = 0.0030030 k( 75) = ( -0.1579305 0.1579305 0.4179033), wk = 0.0030030 k( 76) = ( -0.1647719 0.1647719 0.4110619), wk = 0.0030030 k( 77) = ( -0.1716133 0.1716133 0.4042206), wk = 0.0030030 k( 78) = ( -0.1784547 0.1784547 0.3973792), wk = 0.0030030 k( 79) = ( -0.1852961 0.1852961 0.3905378), wk = 0.0030030 k( 80) = ( -0.1921375 0.1921375 0.3836964), wk = 0.0030030 k( 81) = ( -0.1989789 0.1989789 0.3768550), wk = 0.0030030 k( 82) = ( -0.2058203 0.2058203 0.3700136), wk = 0.0030030 k( 83) = ( -0.2126617 0.2126617 0.3631722), wk = 0.0030030 k( 84) = ( -0.2195031 0.2195031 0.3563308), wk = 0.0030030 k( 85) = ( -0.2263444 0.2263444 0.3494894), wk = 0.0030030 k( 86) = ( -0.2331858 0.2331858 0.3426480), wk = 0.0030030 k( 87) = ( -0.2400272 0.2400272 0.3358067), wk = 0.0030030 k( 88) = ( -0.2468686 0.2468686 0.3289653), wk = 0.0030030 k( 89) = ( -0.2537100 0.2537100 0.3221239), wk = 0.0030030 k( 90) = ( -0.2605514 0.2605514 0.3152825), wk = 0.0030030 k( 91) = ( -0.2673928 0.2673928 0.3084411), wk = 0.0030030 k( 92) = ( -0.2742342 0.2742342 0.3015997), wk = 0.0030030 k( 93) = ( -0.2810756 0.2810756 0.2947583), wk = 0.0030030 k( 94) = ( -0.2879169 0.2879169 0.2879169), wk = 0.0030030 k( 95) = ( -0.2879169 0.2879169 0.2879169), wk = 0.0030030 k( 96) = ( -0.2810618 0.2810618 0.2810618), wk = 0.0030030 k( 97) = ( -0.2742066 0.2742066 0.2742066), wk = 0.0030030 k( 98) = ( -0.2673514 0.2673514 0.2673514), wk = 0.0030030 k( 99) = ( -0.2604963 0.2604963 0.2604963), wk = 0.0030030 k( 100) = ( -0.2536411 0.2536411 0.2536411), wk = 0.0030030 k( 101) = ( -0.2467860 0.2467860 0.2467860), wk = 0.0030030 k( 102) = ( -0.2399308 0.2399308 0.2399308), wk = 0.0030030 k( 103) = ( -0.2330756 0.2330756 0.2330756), wk = 0.0030030 k( 104) = ( -0.2262204 0.2262204 0.2262204), wk = 0.0030030 k( 105) = ( -0.2193653 0.2193653 0.2193653), wk = 0.0030030 k( 106) = ( -0.2125101 0.2125101 0.2125101), wk = 0.0030030 k( 107) = ( -0.2056550 0.2056550 0.2056550), wk = 0.0030030 k( 108) = ( -0.1987998 0.1987998 0.1987998), wk = 0.0030030 k( 109) = ( -0.1919446 0.1919446 0.1919446), wk = 0.0030030 k( 110) = ( -0.1850895 0.1850895 0.1850895), wk = 0.0030030 k( 111) = ( -0.1782343 0.1782343 0.1782343), wk = 0.0030030 k( 112) = ( -0.1713791 0.1713791 0.1713791), wk = 0.0030030 k( 113) = ( -0.1645240 0.1645240 0.1645240), wk = 0.0030030 k( 114) = ( -0.1576688 0.1576688 0.1576688), wk = 0.0030030 k( 115) = ( -0.1508136 0.1508136 0.1508136), wk = 0.0030030 k( 116) = ( -0.1439585 0.1439585 0.1439585), wk = 0.0030030 k( 117) = ( -0.1371033 0.1371033 0.1371033), wk = 0.0030030 k( 118) = ( -0.1302481 0.1302481 0.1302481), wk = 0.0030030 k( 119) = ( -0.1233930 0.1233930 0.1233930), wk = 0.0030030 k( 120) = ( -0.1165378 0.1165378 0.1165378), wk = 0.0030030 k( 121) = ( -0.1096826 0.1096826 0.1096826), wk = 0.0030030 k( 122) = ( -0.1028275 0.1028275 0.1028275), wk = 0.0030030 k( 123) = ( -0.0959723 0.0959723 0.0959723), wk = 0.0030030 k( 124) = ( -0.0891172 0.0891171 0.0891172), wk = 0.0030030 k( 125) = ( -0.0822620 0.0822620 0.0822620), wk = 0.0030030 k( 126) = ( -0.0754068 0.0754068 0.0754068), wk = 0.0030030 k( 127) = ( -0.0685517 0.0685516 0.0685517), wk = 0.0030030 k( 128) = ( -0.0616965 0.0616965 0.0616965), wk = 0.0030030 k( 129) = ( -0.0548413 0.0548413 0.0548413), wk = 0.0030030 k( 130) = ( -0.0479862 0.0479862 0.0479862), wk = 0.0030030 k( 131) = ( -0.0411310 0.0411310 0.0411310), wk = 0.0030030 k( 132) = ( -0.0342758 0.0342758 0.0342758), wk = 0.0030030 k( 133) = ( -0.0274207 0.0274207 0.0274207), wk = 0.0030030 k( 134) = ( -0.0205655 0.0205655 0.0205655), wk = 0.0030030 k( 135) = ( -0.0137103 0.0137103 0.0137103), wk = 0.0030030 k( 136) = ( -0.0068552 0.0068552 0.0068552), wk = 0.0030030 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 138) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 139) = ( 0.0172414 0.0172414 -0.0172414), wk = 0.0030030 k( 140) = ( 0.0344828 0.0344828 -0.0344828), wk = 0.0030030 k( 141) = ( 0.0517241 0.0517241 -0.0517241), wk = 0.0030030 k( 142) = ( 0.0689655 0.0689655 -0.0689655), wk = 0.0030030 k( 143) = ( 0.0862069 0.0862069 -0.0862069), wk = 0.0030030 k( 144) = ( 0.1034483 0.1034483 -0.1034483), wk = 0.0030030 k( 145) = ( 0.1206897 0.1206897 -0.1206897), wk = 0.0030030 k( 146) = ( 0.1379310 0.1379310 -0.1379310), wk = 0.0030030 k( 147) = ( 0.1551724 0.1551724 -0.1551724), wk = 0.0030030 k( 148) = ( 0.1724138 0.1724138 -0.1724138), wk = 0.0030030 k( 149) = ( 0.1896552 0.1896552 -0.1896552), wk = 0.0030030 k( 150) = ( 0.2068966 0.2068966 -0.2068966), wk = 0.0030030 k( 151) = ( 0.2241379 0.2241379 -0.2241379), wk = 0.0030030 k( 152) = ( 0.2413793 0.2413793 -0.2413793), wk = 0.0030030 k( 153) = ( 0.2586207 0.2586207 -0.2586207), wk = 0.0030030 k( 154) = ( 0.2758621 0.2758621 -0.2758621), wk = 0.0030030 k( 155) = ( 0.2931034 0.2931035 -0.2931034), wk = 0.0030030 k( 156) = ( 0.3103448 0.3103448 -0.3103448), wk = 0.0030030 k( 157) = ( 0.3275862 0.3275862 -0.3275862), wk = 0.0030030 k( 158) = ( 0.3448276 0.3448276 -0.3448276), wk = 0.0030030 k( 159) = ( 0.3620690 0.3620690 -0.3620690), wk = 0.0030030 k( 160) = ( 0.3793103 0.3793103 -0.3793103), wk = 0.0030030 k( 161) = ( 0.3965517 0.3965517 -0.3965517), wk = 0.0030030 k( 162) = ( 0.4137931 0.4137931 -0.4137931), wk = 0.0030030 k( 163) = ( 0.4310345 0.4310345 -0.4310345), wk = 0.0030030 k( 164) = ( 0.4482759 0.4482759 -0.4482759), wk = 0.0030030 k( 165) = ( 0.4655172 0.4655172 -0.4655172), wk = 0.0030030 k( 166) = ( 0.4827586 0.4827586 -0.4827586), wk = 0.0030030 k( 167) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030030 k( 168) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030030 k( 169) = ( 0.4931586 0.5068414 -0.4931586), wk = 0.0030030 k( 170) = ( 0.4863172 0.5136828 -0.4863172), wk = 0.0030030 k( 171) = ( 0.4794758 0.5205242 -0.4794758), wk = 0.0030030 k( 172) = ( 0.4726344 0.5273656 -0.4726344), wk = 0.0030030 k( 173) = ( 0.4657930 0.5342069 -0.4657930), wk = 0.0030030 k( 174) = ( 0.4589517 0.5410483 -0.4589517), wk = 0.0030030 k( 175) = ( 0.4521103 0.5478897 -0.4521103), wk = 0.0030030 k( 176) = ( 0.4452689 0.5547311 -0.4452689), wk = 0.0030030 k( 177) = ( 0.4384275 0.5615725 -0.4384275), wk = 0.0030030 k( 178) = ( 0.4315861 0.5684139 -0.4315861), wk = 0.0030030 k( 179) = ( 0.4247447 0.5752553 -0.4247447), wk = 0.0030030 k( 180) = ( 0.4179033 0.5820967 -0.4179033), wk = 0.0030030 k( 181) = ( 0.4110619 0.5889381 -0.4110619), wk = 0.0030030 k( 182) = ( 0.4042206 0.5957795 -0.4042206), wk = 0.0030030 k( 183) = ( 0.3973792 0.6026208 -0.3973792), wk = 0.0030030 k( 184) = ( 0.3905378 0.6094622 -0.3905378), wk = 0.0030030 k( 185) = ( 0.3836964 0.6163036 -0.3836964), wk = 0.0030030 k( 186) = ( 0.3768550 0.6231450 -0.3768550), wk = 0.0030030 k( 187) = ( 0.3700136 0.6299864 -0.3700136), wk = 0.0030030 k( 188) = ( 0.3631722 0.6368278 -0.3631722), wk = 0.0030030 k( 189) = ( 0.3563308 0.6436692 -0.3563308), wk = 0.0030030 k( 190) = ( 0.3494894 0.6505106 -0.3494894), wk = 0.0030030 k( 191) = ( 0.3426480 0.6573520 -0.3426480), wk = 0.0030030 k( 192) = ( 0.3358067 0.6641933 -0.3358067), wk = 0.0030030 k( 193) = ( 0.3289653 0.6710347 -0.3289653), wk = 0.0030030 k( 194) = ( 0.3221239 0.6778761 -0.3221239), wk = 0.0030030 k( 195) = ( 0.3152825 0.6847175 -0.3152825), wk = 0.0030030 k( 196) = ( 0.3084411 0.6915589 -0.3084411), wk = 0.0030030 k( 197) = ( 0.3015997 0.6984003 -0.3015997), wk = 0.0030030 k( 198) = ( 0.2947583 0.7052417 -0.2947583), wk = 0.0030030 k( 199) = ( 0.2879169 0.7120831 -0.2879169), wk = 0.0030030 k( 200) = ( 0.2879169 0.7120831 -0.2879169), wk = 0.0030030 k( 201) = ( 0.2699221 0.6988279 -0.2699221), wk = 0.0030030 k( 202) = ( 0.2519273 0.6855727 -0.2519273), wk = 0.0030030 k( 203) = ( 0.2339325 0.6723175 -0.2339325), wk = 0.0030030 k( 204) = ( 0.2159377 0.6590623 -0.2159377), wk = 0.0030030 k( 205) = ( 0.1979429 0.6458071 -0.1979429), wk = 0.0030030 k( 206) = ( 0.1799481 0.6325519 -0.1799481), wk = 0.0030030 k( 207) = ( 0.1619533 0.6192967 -0.1619533), wk = 0.0030030 k( 208) = ( 0.1439585 0.6060415 -0.1439585), wk = 0.0030030 k( 209) = ( 0.1259637 0.5927863 -0.1259637), wk = 0.0030030 k( 210) = ( 0.1079689 0.5795311 -0.1079689), wk = 0.0030030 k( 211) = ( 0.0899740 0.5662760 -0.0899740), wk = 0.0030030 k( 212) = ( 0.0719792 0.5530208 -0.0719792), wk = 0.0030030 k( 213) = ( 0.0539844 0.5397656 -0.0539844), wk = 0.0030030 k( 214) = ( 0.0359896 0.5265104 -0.0359896), wk = 0.0030030 k( 215) = ( 0.0179948 0.5132552 -0.0179948), wk = 0.0030030 k( 216) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030030 k( 217) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030030 k( 218) = ( 0.0067568 0.4932432 0.0067568), wk = 0.0030030 k( 219) = ( 0.0135135 0.4864865 0.0135135), wk = 0.0030030 k( 220) = ( 0.0202703 0.4797297 0.0202703), wk = 0.0030030 k( 221) = ( 0.0270270 0.4729730 0.0270270), wk = 0.0030030 k( 222) = ( 0.0337838 0.4662162 0.0337838), wk = 0.0030030 k( 223) = ( 0.0405405 0.4594595 0.0405405), wk = 0.0030030 k( 224) = ( 0.0472973 0.4527027 0.0472973), wk = 0.0030030 k( 225) = ( 0.0540540 0.4459460 0.0540540), wk = 0.0030030 k( 226) = ( 0.0608108 0.4391892 0.0608108), wk = 0.0030030 k( 227) = ( 0.0675676 0.4324324 0.0675676), wk = 0.0030030 k( 228) = ( 0.0743243 0.4256757 0.0743243), wk = 0.0030030 k( 229) = ( 0.0810811 0.4189189 0.0810811), wk = 0.0030030 k( 230) = ( 0.0878378 0.4121622 0.0878378), wk = 0.0030030 k( 231) = ( 0.0945946 0.4054054 0.0945946), wk = 0.0030030 k( 232) = ( 0.1013514 0.3986486 0.1013513), wk = 0.0030030 k( 233) = ( 0.1081081 0.3918919 0.1081081), wk = 0.0030030 k( 234) = ( 0.1148649 0.3851351 0.1148649), wk = 0.0030030 k( 235) = ( 0.1216216 0.3783784 0.1216216), wk = 0.0030030 k( 236) = ( 0.1283784 0.3716216 0.1283784), wk = 0.0030030 k( 237) = ( 0.1351351 0.3648649 0.1351351), wk = 0.0030030 k( 238) = ( 0.1418919 0.3581081 0.1418919), wk = 0.0030030 k( 239) = ( 0.1486486 0.3513514 0.1486486), wk = 0.0030030 k( 240) = ( 0.1554054 0.3445946 0.1554054), wk = 0.0030030 k( 241) = ( 0.1621622 0.3378378 0.1621622), wk = 0.0030030 k( 242) = ( 0.1689189 0.3310811 0.1689189), wk = 0.0030030 k( 243) = ( 0.1756757 0.3243243 0.1756757), wk = 0.0030030 k( 244) = ( 0.1824324 0.3175676 0.1824324), wk = 0.0030030 k( 245) = ( 0.1891892 0.3108108 0.1891892), wk = 0.0030030 k( 246) = ( 0.1959460 0.3040541 0.1959460), wk = 0.0030030 k( 247) = ( 0.2027027 0.2972973 0.2027027), wk = 0.0030030 k( 248) = ( 0.2094595 0.2905405 0.2094595), wk = 0.0030030 k( 249) = ( 0.2162162 0.2837838 0.2162162), wk = 0.0030030 k( 250) = ( 0.2229730 0.2770270 0.2229730), wk = 0.0030030 k( 251) = ( 0.2297297 0.2702703 0.2297297), wk = 0.0030030 k( 252) = ( 0.2364865 0.2635135 0.2364865), wk = 0.0030030 k( 253) = ( 0.2432432 0.2567568 0.2432432), wk = 0.0030030 k( 254) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030030 k( 255) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030030 k( 256) = ( 0.2647059 0.2647059 0.2308333), wk = 0.0030030 k( 257) = ( 0.2794118 0.2794118 0.2116666), wk = 0.0030030 k( 258) = ( 0.2941177 0.2941177 0.1924999), wk = 0.0030030 k( 259) = ( 0.3088235 0.3088235 0.1733332), wk = 0.0030030 k( 260) = ( 0.3235294 0.3235294 0.1541665), wk = 0.0030030 k( 261) = ( 0.3382353 0.3382353 0.1349998), wk = 0.0030030 k( 262) = ( 0.3529412 0.3529412 0.1158331), wk = 0.0030030 k( 263) = ( 0.3676471 0.3676471 0.0966664), wk = 0.0030030 k( 264) = ( 0.3823529 0.3823529 0.0774997), wk = 0.0030030 k( 265) = ( 0.3970588 0.3970588 0.0583330), wk = 0.0030030 k( 266) = ( 0.4117647 0.4117647 0.0391663), wk = 0.0030030 k( 267) = ( 0.4264706 0.4264706 0.0199996), wk = 0.0030030 k( 268) = ( 0.4411765 0.4411765 0.0008329), wk = 0.0030030 k( 269) = ( 0.4558823 0.4558824 -0.0183338), wk = 0.0030030 k( 270) = ( 0.4705882 0.4705882 -0.0375005), wk = 0.0030030 k( 271) = ( 0.4852941 0.4852941 -0.0566672), wk = 0.0030030 k( 272) = ( 0.5000000 0.5000000 -0.0758339), wk = 0.0030030 k( 273) = ( 0.5000000 0.5000000 -0.0758339), wk = 0.0030030 k( 274) = ( 0.5000000 0.5000000 -0.0854740), wk = 0.0030030 k( 275) = ( 0.5000000 0.5000000 -0.0951141), wk = 0.0030030 k( 276) = ( 0.5000000 0.5000000 -0.1047543), wk = 0.0030030 k( 277) = ( 0.5000000 0.5000000 -0.1143944), wk = 0.0030030 k( 278) = ( 0.5000000 0.5000000 -0.1240346), wk = 0.0030030 k( 279) = ( 0.5000000 0.5000000 -0.1336747), wk = 0.0030030 k( 280) = ( 0.5000000 0.5000000 -0.1433149), wk = 0.0030030 k( 281) = ( 0.5000000 0.5000000 -0.1529550), wk = 0.0030030 k( 282) = ( 0.5000000 0.5000000 -0.1625951), wk = 0.0030030 k( 283) = ( 0.5000000 0.5000000 -0.1722353), wk = 0.0030030 k( 284) = ( 0.5000000 0.5000000 -0.1818754), wk = 0.0030030 k( 285) = ( 0.5000000 0.5000000 -0.1915156), wk = 0.0030030 k( 286) = ( 0.5000000 0.5000000 -0.2011557), wk = 0.0030030 k( 287) = ( 0.5000000 0.5000000 -0.2107958), wk = 0.0030030 k( 288) = ( 0.5000000 0.5000000 -0.2204360), wk = 0.0030030 k( 289) = ( 0.5000000 0.5000000 -0.2300761), wk = 0.0030030 k( 290) = ( 0.5000000 0.5000000 -0.2397162), wk = 0.0030030 k( 291) = ( 0.5000000 0.5000000 -0.2493564), wk = 0.0030030 k( 292) = ( 0.5000000 0.5000000 -0.2589965), wk = 0.0030030 k( 293) = ( 0.5000000 0.5000000 -0.2686367), wk = 0.0030030 k( 294) = ( 0.5000000 0.5000000 -0.2782768), wk = 0.0030030 k( 295) = ( 0.5000000 0.5000000 -0.2879169), wk = 0.0030030 k( 296) = ( 0.5000000 0.5000000 -0.2975571), wk = 0.0030030 k( 297) = ( 0.5000000 0.5000000 -0.3071972), wk = 0.0030030 k( 298) = ( 0.5000000 0.5000000 -0.3168374), wk = 0.0030030 k( 299) = ( 0.5000000 0.5000000 -0.3264775), wk = 0.0030030 k( 300) = ( 0.5000000 0.5000000 -0.3361176), wk = 0.0030030 k( 301) = ( 0.5000000 0.5000000 -0.3457578), wk = 0.0030030 k( 302) = ( 0.5000000 0.5000000 -0.3553979), wk = 0.0030030 k( 303) = ( 0.5000000 0.5000000 -0.3650381), wk = 0.0030030 k( 304) = ( 0.5000000 0.5000000 -0.3746782), wk = 0.0030030 k( 305) = ( 0.5000000 0.5000000 -0.3843183), wk = 0.0030030 k( 306) = ( 0.5000000 0.5000000 -0.3939585), wk = 0.0030030 k( 307) = ( 0.5000000 0.5000000 -0.4035986), wk = 0.0030030 k( 308) = ( 0.5000000 0.5000000 -0.4132387), wk = 0.0030030 k( 309) = ( 0.5000000 0.5000000 -0.4228789), wk = 0.0030030 k( 310) = ( 0.5000000 0.5000000 -0.4325190), wk = 0.0030030 k( 311) = ( 0.5000000 0.5000000 -0.4421592), wk = 0.0030030 k( 312) = ( 0.5000000 0.5000000 -0.4517993), wk = 0.0030030 k( 313) = ( 0.5000000 0.5000000 -0.4614394), wk = 0.0030030 k( 314) = ( 0.5000000 0.5000000 -0.4710796), wk = 0.0030030 k( 315) = ( 0.5000000 0.5000000 -0.4807197), wk = 0.0030030 k( 316) = ( 0.5000000 0.5000000 -0.4903599), wk = 0.0030030 k( 317) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030030 k( 318) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030030 k( 319) = ( 0.0166667 0.0166667 0.4833333), wk = 0.0030030 k( 320) = ( 0.0333333 0.0333333 0.4666667), wk = 0.0030030 k( 321) = ( 0.0500000 0.0500000 0.4500000), wk = 0.0030030 k( 322) = ( 0.0666667 0.0666667 0.4333333), wk = 0.0030030 k( 323) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0030030 k( 324) = ( 0.1000000 0.1000000 0.4000000), wk = 0.0030030 k( 325) = ( 0.1166667 0.1166667 0.3833333), wk = 0.0030030 k( 326) = ( 0.1333333 0.1333333 0.3666667), wk = 0.0030030 k( 327) = ( 0.1500000 0.1500000 0.3500000), wk = 0.0030030 k( 328) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0030030 k( 329) = ( 0.1833333 0.1833333 0.3166667), wk = 0.0030030 k( 330) = ( 0.2000000 0.2000000 0.3000000), wk = 0.0030030 k( 331) = ( 0.2166667 0.2166667 0.2833333), wk = 0.0030030 k( 332) = ( 0.2333333 0.2333333 0.2666667), wk = 0.0030030 k( 333) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030030 Dense grid: 54795 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 30061 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 220, 30) NL pseudopotentials 0.29 Mb ( 110, 170) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1522) G-vector shells 0.01 Mb ( 714) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.40 Mb ( 220, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.16 Mb ( 170, 2, 30) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./CaAl4.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.0 secs Computing kpt #: 2 total cpu time spent up to now is 3.7 secs Computing kpt #: 3 total cpu time spent up to now is 4.3 secs Computing kpt #: 4 total cpu time spent up to now is 5.0 secs Computing kpt #: 5 total cpu time spent up to now is 5.7 secs Computing kpt #: 6 total cpu time spent up to now is 6.4 secs Computing kpt #: 7 total cpu time spent up to now is 7.0 secs Computing kpt #: 8 total cpu time spent up to now is 7.6 secs Computing kpt #: 9 total cpu time spent up to now is 8.1 secs Computing kpt #: 10 total cpu time spent up to now is 8.7 secs Computing kpt #: 11 total cpu time spent up to now is 9.3 secs Computing kpt #: 12 total cpu time spent up to now is 9.8 secs Computing kpt #: 13 total cpu time spent up to now is 10.4 secs Computing kpt #: 14 total cpu time spent up to now is 11.0 secs Computing kpt #: 15 total cpu time spent up to now is 11.6 secs Computing kpt #: 16 total cpu time spent up to now is 12.1 secs Computing kpt #: 17 total cpu time spent up to now is 12.6 secs Computing kpt #: 18 total cpu time spent up to now is 13.1 secs Computing kpt #: 19 total cpu time spent up to now is 13.6 secs Computing kpt #: 20 total cpu time spent up to now is 14.1 secs Computing kpt #: 21 total cpu time spent up to now is 14.5 secs Computing kpt #: 22 total cpu time spent up to now is 15.0 secs Computing kpt #: 23 total cpu time spent up to now is 15.6 secs Computing kpt #: 24 total cpu time spent up to now is 16.4 secs Computing kpt #: 25 total cpu time spent up to now is 17.2 secs Computing kpt #: 26 total cpu time spent up to now is 18.0 secs Computing kpt #: 27 total cpu time spent up to now is 18.7 secs Computing kpt #: 28 total cpu time spent up to now is 19.3 secs Computing kpt #: 29 total cpu time spent up to now is 19.9 secs Computing kpt #: 30 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 21.1 secs Computing kpt #: 31 total cpu time spent up to now is 22.0 secs Computing kpt #: 32 total cpu time spent up to now is 22.7 secs Computing kpt #: 33 total cpu time spent up to now is 23.4 secs Computing kpt #: 34 total cpu time spent up to now is 24.1 secs Computing kpt #: 35 total cpu time spent up to now is 24.8 secs Computing kpt #: 36 total cpu time spent up to now is 25.4 secs Computing kpt #: 37 total cpu time spent up to now is 26.1 secs Computing kpt #: 38 total cpu time spent up to now is 26.7 secs Computing kpt #: 39 total cpu time spent up to now is 27.4 secs Computing kpt #: 40 total cpu time spent up to now is 28.0 secs Computing kpt #: 41 total cpu time spent up to now is 28.6 secs Computing kpt #: 42 total cpu time spent up to now is 29.3 secs Computing kpt #: 43 total cpu time spent up to now is 29.9 secs Computing kpt #: 44 total cpu time spent up to now is 30.5 secs Computing kpt #: 45 total cpu time spent up to now is 31.1 secs Computing kpt #: 46 total cpu time spent up to now is 31.7 secs Computing kpt #: 47 total cpu time spent up to now is 32.4 secs Computing kpt #: 48 total cpu time spent up to now is 33.0 secs Computing kpt #: 49 total cpu time spent up to now is 33.6 secs Computing kpt #: 50 total cpu time spent up to now is 34.2 secs Computing kpt #: 51 total cpu time spent up to now is 34.8 secs Computing kpt #: 52 total cpu time spent up to now is 35.5 secs Computing kpt #: 53 total cpu time spent up to now is 36.0 secs Computing kpt #: 54 total cpu time spent up to now is 36.6 secs Computing kpt #: 55 total cpu time spent up to now is 37.2 secs Computing kpt #: 56 total cpu time spent up to now is 37.9 secs Computing kpt #: 57 total cpu time spent up to now is 38.5 secs Computing kpt #: 58 total cpu time spent up to now is 39.1 secs Computing kpt #: 59 total cpu time spent up to now is 39.8 secs Computing kpt #: 60 total cpu time spent up to now is 40.4 secs Computing kpt #: 61 total cpu time spent up to now is 41.1 secs Computing kpt #: 62 total cpu time spent up to now is 41.8 secs Computing kpt #: 63 total cpu time spent up to now is 42.5 secs Computing kpt #: 64 total cpu time spent up to now is 43.1 secs Computing kpt #: 65 total cpu time spent up to now is 43.9 secs Computing kpt #: 66 total cpu time spent up to now is 44.7 secs Computing kpt #: 67 total cpu time spent up to now is 45.5 secs Computing kpt #: 68 total cpu time spent up to now is 46.3 secs Computing kpt #: 69 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 47.4 secs Computing kpt #: 70 total cpu time spent up to now is 48.3 secs Computing kpt #: 71 total cpu time spent up to now is 49.3 secs Computing kpt #: 72 total cpu time spent up to now is 50.2 secs Computing kpt #: 73 total cpu time spent up to now is 51.1 secs Computing kpt #: 74 total cpu time spent up to now is 51.9 secs Computing kpt #: 75 total cpu time spent up to now is 52.7 secs Computing kpt #: 76 total cpu time spent up to now is 53.7 secs Computing kpt #: 77 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 54.8 secs Computing kpt #: 78 total cpu time spent up to now is 55.5 secs Computing kpt #: 79 total cpu time spent up to now is 56.1 secs Computing kpt #: 80 total cpu time spent up to now is 56.7 secs Computing kpt #: 81 total cpu time spent up to now is 57.3 secs Computing kpt #: 82 total cpu time spent up to now is 57.9 secs Computing kpt #: 83 total cpu time spent up to now is 58.5 secs Computing kpt #: 84 total cpu time spent up to now is 59.1 secs Computing kpt #: 85 total cpu time spent up to now is 59.7 secs Computing kpt #: 86 total cpu time spent up to now is 60.4 secs Computing kpt #: 87 total cpu time spent up to now is 61.0 secs Computing kpt #: 88 total cpu time spent up to now is 61.7 secs Computing kpt #: 89 total cpu time spent up to now is 62.3 secs Computing kpt #: 90 total cpu time spent up to now is 63.0 secs Computing kpt #: 91 total cpu time spent up to now is 63.6 secs Computing kpt #: 92 total cpu time spent up to now is 64.2 secs Computing kpt #: 93 total cpu time spent up to now is 64.7 secs Computing kpt #: 94 total cpu time spent up to now is 65.3 secs Computing kpt #: 95 total cpu time spent up to now is 65.8 secs Computing kpt #: 96 total cpu time spent up to now is 66.4 secs Computing kpt #: 97 total cpu time spent up to now is 66.9 secs Computing kpt #: 98 total cpu time spent up to now is 67.3 secs Computing kpt #: 99 total cpu time spent up to now is 67.8 secs Computing kpt #: 100 total cpu time spent up to now is 68.2 secs Computing kpt #: 101 total cpu time spent up to now is 68.7 secs Computing kpt #: 102 total cpu time spent up to now is 69.2 secs Computing kpt #: 103 total cpu time spent up to now is 69.7 secs Computing kpt #: 104 total cpu time spent up to now is 70.2 secs Computing kpt #: 105 total cpu time spent up to now is 70.7 secs Computing kpt #: 106 total cpu time spent up to now is 71.3 secs Computing kpt #: 107 total cpu time spent up to now is 72.0 secs Computing kpt #: 108 total cpu time spent up to now is 72.6 secs Computing kpt #: 109 total cpu time spent up to now is 73.2 secs Computing kpt #: 110 total cpu time spent up to now is 73.8 secs Computing kpt #: 111 total cpu time spent up to now is 74.4 secs Computing kpt #: 112 total cpu time spent up to now is 75.0 secs Computing kpt #: 113 total cpu time spent up to now is 75.6 secs Computing kpt #: 114 total cpu time spent up to now is 76.1 secs Computing kpt #: 115 total cpu time spent up to now is 76.8 secs Computing kpt #: 116 total cpu time spent up to now is 77.5 secs Computing kpt #: 117 total cpu time spent up to now is 78.3 secs Computing kpt #: 118 total cpu time spent up to now is 79.2 secs Computing kpt #: 119 total cpu time spent up to now is 80.3 secs Computing kpt #: 120 total cpu time spent up to now is 81.1 secs Computing kpt #: 121 total cpu time spent up to now is 81.9 secs Computing kpt #: 122 total cpu time spent up to now is 82.7 secs Computing kpt #: 123 total cpu time spent up to now is 83.5 secs Computing kpt #: 124 total cpu time spent up to now is 84.2 secs Computing kpt #: 125 total cpu time spent up to now is 84.8 secs Computing kpt #: 126 total cpu time spent up to now is 85.5 secs Computing kpt #: 127 total cpu time spent up to now is 86.2 secs Computing kpt #: 128 total cpu time spent up to now is 86.8 secs Computing kpt #: 129 total cpu time spent up to now is 87.5 secs Computing kpt #: 130 total cpu time spent up to now is 88.1 secs Computing kpt #: 131 total cpu time spent up to now is 88.8 secs Computing kpt #: 132 total cpu time spent up to now is 89.4 secs Computing kpt #: 133 total cpu time spent up to now is 90.0 secs Computing kpt #: 134 total cpu time spent up to now is 90.7 secs Computing kpt #: 135 total cpu time spent up to now is 91.3 secs Computing kpt #: 136 total cpu time spent up to now is 91.9 secs Computing kpt #: 137 total cpu time spent up to now is 92.8 secs Computing kpt #: 138 total cpu time spent up to now is 93.5 secs Computing kpt #: 139 total cpu time spent up to now is 94.3 secs Computing kpt #: 140 total cpu time spent up to now is 95.1 secs Computing kpt #: 141 total cpu time spent up to now is 95.8 secs Computing kpt #: 142 total cpu time spent up to now is 96.8 secs Computing kpt #: 143 total cpu time spent up to now is 97.6 secs Computing kpt #: 144 total cpu time spent up to now is 98.4 secs Computing kpt #: 145 total cpu time spent up to now is 99.1 secs Computing kpt #: 146 total cpu time spent up to now is 99.8 secs Computing kpt #: 147 total cpu time spent up to now is 100.5 secs Computing kpt #: 148 total cpu time spent up to now is 101.1 secs Computing kpt #: 149 total cpu time spent up to now is 101.8 secs Computing kpt #: 150 total cpu time spent up to now is 102.5 secs Computing kpt #: 151 total cpu time spent up to now is 103.2 secs Computing kpt #: 152 total cpu time spent up to now is 103.9 secs Computing kpt #: 153 total cpu time spent up to now is 104.6 secs Computing kpt #: 154 total cpu time spent up to now is 105.4 secs Computing kpt #: 155 total cpu time spent up to now is 106.2 secs Computing kpt #: 156 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 107.3 secs Computing kpt #: 157 total cpu time spent up to now is 107.9 secs Computing kpt #: 158 total cpu time spent up to now is 108.4 secs Computing kpt #: 159 total cpu time spent up to now is 108.8 secs Computing kpt #: 160 total cpu time spent up to now is 109.3 secs Computing kpt #: 161 total cpu time spent up to now is 109.8 secs Computing kpt #: 162 total cpu time spent up to now is 110.3 secs Computing kpt #: 163 total cpu time spent up to now is 110.8 secs Computing kpt #: 164 total cpu time spent up to now is 111.4 secs Computing kpt #: 165 total cpu time spent up to now is 111.9 secs Computing kpt #: 166 total cpu time spent up to now is 112.5 secs Computing kpt #: 167 total cpu time spent up to now is 112.9 secs Computing kpt #: 168 total cpu time spent up to now is 113.4 secs Computing kpt #: 169 total cpu time spent up to now is 113.8 secs Computing kpt #: 170 total cpu time spent up to now is 114.3 secs Computing kpt #: 171 total cpu time spent up to now is 114.7 secs Computing kpt #: 172 total cpu time spent up to now is 115.3 secs Computing kpt #: 173 total cpu time spent up to now is 116.1 secs Computing kpt #: 174 total cpu time spent up to now is 116.9 secs Computing kpt #: 175 total cpu time spent up to now is 117.7 secs Computing kpt #: 176 total cpu time spent up to now is 118.3 secs Computing kpt #: 177 total cpu time spent up to now is 119.0 secs Computing kpt #: 178 total cpu time spent up to now is 119.6 secs Computing kpt #: 179 total cpu time spent up to now is 120.2 secs Computing kpt #: 180 total cpu time spent up to now is 120.8 secs Computing kpt #: 181 total cpu time spent up to now is 121.4 secs Computing kpt #: 182 total cpu time spent up to now is 122.0 secs Computing kpt #: 183 total cpu time spent up to now is 122.6 secs Computing kpt #: 184 total cpu time spent up to now is 123.2 secs Computing kpt #: 185 total cpu time spent up to now is 123.8 secs Computing kpt #: 186 total cpu time spent up to now is 124.8 secs Computing kpt #: 187 total cpu time spent up to now is 125.6 secs Computing kpt #: 188 total cpu time spent up to now is 126.3 secs Computing kpt #: 189 total cpu time spent up to now is 127.4 secs Computing kpt #: 190 total cpu time spent up to now is 128.1 secs Computing kpt #: 191 total cpu time spent up to now is 128.9 secs Computing kpt #: 192 total cpu time spent up to now is 129.7 secs Computing kpt #: 193 total cpu time spent up to now is 130.4 secs Computing kpt #: 194 total cpu time spent up to now is 131.0 secs Computing kpt #: 195 total cpu time spent up to now is 131.7 secs Computing kpt #: 196 total cpu time spent up to now is 132.2 secs Computing kpt #: 197 total cpu time spent up to now is 132.9 secs Computing kpt #: 198 total cpu time spent up to now is 133.4 secs Computing kpt #: 199 total cpu time spent up to now is 134.0 secs Computing kpt #: 200 total cpu time spent up to now is 134.5 secs Computing kpt #: 201 total cpu time spent up to now is 135.0 secs Computing kpt #: 202 total cpu time spent up to now is 135.6 secs Computing kpt #: 203 total cpu time spent up to now is 136.1 secs Computing kpt #: 204 total cpu time spent up to now is 136.6 secs Computing kpt #: 205 total cpu time spent up to now is 137.2 secs Computing kpt #: 206 total cpu time spent up to now is 137.7 secs Computing kpt #: 207 total cpu time spent up to now is 138.3 secs Computing kpt #: 208 total cpu time spent up to now is 138.7 secs Computing kpt #: 209 total cpu time spent up to now is 139.3 secs Computing kpt #: 210 total cpu time spent up to now is 139.7 secs Computing kpt #: 211 total cpu time spent up to now is 140.1 secs Computing kpt #: 212 total cpu time spent up to now is 140.5 secs Computing kpt #: 213 total cpu time spent up to now is 141.0 secs Computing kpt #: 214 total cpu time spent up to now is 141.4 secs Computing kpt #: 215 total cpu time spent up to now is 141.9 secs Computing kpt #: 216 total cpu time spent up to now is 142.4 secs Computing kpt #: 217 total cpu time spent up to now is 142.8 secs Computing kpt #: 218 total cpu time spent up to now is 143.3 secs Computing kpt #: 219 total cpu time spent up to now is 143.7 secs Computing kpt #: 220 total cpu time spent up to now is 144.2 secs Computing kpt #: 221 total cpu time spent up to now is 144.6 secs Computing kpt #: 222 total cpu time spent up to now is 145.1 secs Computing kpt #: 223 total cpu time spent up to now is 145.6 secs Computing kpt #: 224 total cpu time spent up to now is 146.1 secs Computing kpt #: 225 total cpu time spent up to now is 146.7 secs Computing kpt #: 226 total cpu time spent up to now is 147.2 secs Computing kpt #: 227 total cpu time spent up to now is 147.9 secs Computing kpt #: 228 total cpu time spent up to now is 148.6 secs Computing kpt #: 229 total cpu time spent up to now is 149.2 secs Computing kpt #: 230 total cpu time spent up to now is 149.8 secs Computing kpt #: 231 total cpu time spent up to now is 150.3 secs Computing kpt #: 232 total cpu time spent up to now is 150.9 secs Computing kpt #: 233 total cpu time spent up to now is 151.4 secs Computing kpt #: 234 total cpu time spent up to now is 152.0 secs Computing kpt #: 235 total cpu time spent up to now is 152.5 secs Computing kpt #: 236 total cpu time spent up to now is 153.0 secs Computing kpt #: 237 total cpu time spent up to now is 153.5 secs Computing kpt #: 238 total cpu time spent up to now is 154.0 secs Computing kpt #: 239 total cpu time spent up to now is 154.5 secs Computing kpt #: 240 total cpu time spent up to now is 155.0 secs Computing kpt #: 241 total cpu time spent up to now is 155.5 secs Computing kpt #: 242 total cpu time spent up to now is 155.9 secs Computing kpt #: 243 total cpu time spent up to now is 156.4 secs Computing kpt #: 244 total cpu time spent up to now is 156.9 secs Computing kpt #: 245 total cpu time spent up to now is 157.3 secs Computing kpt #: 246 total cpu time spent up to now is 157.7 secs Computing kpt #: 247 total cpu time spent up to now is 158.2 secs Computing kpt #: 248 total cpu time spent up to now is 158.7 secs Computing kpt #: 249 total cpu time spent up to now is 159.1 secs Computing kpt #: 250 total cpu time spent up to now is 159.5 secs Computing kpt #: 251 total cpu time spent up to now is 160.0 secs Computing kpt #: 252 total cpu time spent up to now is 160.4 secs Computing kpt #: 253 total cpu time spent up to now is 160.8 secs Computing kpt #: 254 total cpu time spent up to now is 161.2 secs Computing kpt #: 255 total cpu time spent up to now is 161.6 secs Computing kpt #: 256 total cpu time spent up to now is 162.0 secs Computing kpt #: 257 total cpu time spent up to now is 162.5 secs Computing kpt #: 258 total cpu time spent up to now is 162.9 secs Computing kpt #: 259 total cpu time spent up to now is 163.4 secs Computing kpt #: 260 total cpu time spent up to now is 163.8 secs Computing kpt #: 261 total cpu time spent up to now is 164.2 secs Computing kpt #: 262 total cpu time spent up to now is 164.7 secs Computing kpt #: 263 total cpu time spent up to now is 165.2 secs Computing kpt #: 264 total cpu time spent up to now is 165.7 secs Computing kpt #: 265 total cpu time spent up to now is 166.2 secs Computing kpt #: 266 total cpu time spent up to now is 166.6 secs Computing kpt #: 267 total cpu time spent up to now is 167.2 secs Computing kpt #: 268 total cpu time spent up to now is 167.7 secs Computing kpt #: 269 total cpu time spent up to now is 168.2 secs Computing kpt #: 270 total cpu time spent up to now is 168.8 secs Computing kpt #: 271 total cpu time spent up to now is 169.4 secs Computing kpt #: 272 total cpu time spent up to now is 170.1 secs Computing kpt #: 273 total cpu time spent up to now is 170.7 secs Computing kpt #: 274 total cpu time spent up to now is 171.4 secs Computing kpt #: 275 total cpu time spent up to now is 172.0 secs Computing kpt #: 276 total cpu time spent up to now is 172.8 secs Computing kpt #: 277 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 174.0 secs Computing kpt #: 278 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 175.1 secs Computing kpt #: 279 total cpu time spent up to now is 175.9 secs Computing kpt #: 280 total cpu time spent up to now is 176.6 secs Computing kpt #: 281 total cpu time spent up to now is 177.4 secs Computing kpt #: 282 total cpu time spent up to now is 178.2 secs Computing kpt #: 283 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 180.8 secs Computing kpt #: 284 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 182.0 secs Computing kpt #: 285 total cpu time spent up to now is 182.6 secs Computing kpt #: 286 total cpu time spent up to now is 183.2 secs Computing kpt #: 287 total cpu time spent up to now is 183.8 secs Computing kpt #: 288 total cpu time spent up to now is 184.3 secs Computing kpt #: 289 total cpu time spent up to now is 184.8 secs Computing kpt #: 290 total cpu time spent up to now is 185.3 secs Computing kpt #: 291 total cpu time spent up to now is 185.7 secs Computing kpt #: 292 total cpu time spent up to now is 186.2 secs Computing kpt #: 293 total cpu time spent up to now is 186.7 secs Computing kpt #: 294 total cpu time spent up to now is 187.2 secs Computing kpt #: 295 total cpu time spent up to now is 187.7 secs Computing kpt #: 296 total cpu time spent up to now is 188.3 secs Computing kpt #: 297 total cpu time spent up to now is 188.8 secs Computing kpt #: 298 total cpu time spent up to now is 189.4 secs Computing kpt #: 299 total cpu time spent up to now is 190.1 secs Computing kpt #: 300 total cpu time spent up to now is 190.8 secs Computing kpt #: 301 total cpu time spent up to now is 191.5 secs Computing kpt #: 302 total cpu time spent up to now is 192.1 secs Computing kpt #: 303 total cpu time spent up to now is 192.8 secs Computing kpt #: 304 total cpu time spent up to now is 193.5 secs Computing kpt #: 305 total cpu time spent up to now is 194.2 secs Computing kpt #: 306 total cpu time spent up to now is 195.0 secs Computing kpt #: 307 total cpu time spent up to now is 195.9 secs Computing kpt #: 308 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 197.1 secs Computing kpt #: 309 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 198.2 secs Computing kpt #: 310 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 199.4 secs Computing kpt #: 311 total cpu time spent up to now is 200.3 secs Computing kpt #: 312 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 201.4 secs Computing kpt #: 313 total cpu time spent up to now is 201.9 secs Computing kpt #: 314 total cpu time spent up to now is 202.5 secs Computing kpt #: 315 total cpu time spent up to now is 202.9 secs Computing kpt #: 316 total cpu time spent up to now is 203.3 secs Computing kpt #: 317 total cpu time spent up to now is 203.8 secs Computing kpt #: 318 total cpu time spent up to now is 204.4 secs Computing kpt #: 319 total cpu time spent up to now is 204.9 secs Computing kpt #: 320 total cpu time spent up to now is 205.4 secs Computing kpt #: 321 total cpu time spent up to now is 205.9 secs Computing kpt #: 322 total cpu time spent up to now is 206.4 secs Computing kpt #: 323 total cpu time spent up to now is 206.9 secs Computing kpt #: 324 total cpu time spent up to now is 207.4 secs Computing kpt #: 325 total cpu time spent up to now is 207.9 secs Computing kpt #: 326 total cpu time spent up to now is 208.4 secs Computing kpt #: 327 total cpu time spent up to now is 208.8 secs Computing kpt #: 328 total cpu time spent up to now is 209.3 secs Computing kpt #: 329 total cpu time spent up to now is 209.7 secs Computing kpt #: 330 total cpu time spent up to now is 210.2 secs Computing kpt #: 331 total cpu time spent up to now is 210.6 secs Computing kpt #: 332 total cpu time spent up to now is 211.1 secs Computing kpt #: 333 total cpu time spent up to now is 211.5 secs ethr = 4.55E-08, avg # of iterations = 42.8 total cpu time spent up to now is 211.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3719 PWs) bands (ev): -34.7207 -34.7207 -15.9804 -15.9804 -15.6148 -15.6148 -15.5875 -15.5875 -2.7687 -2.7687 1.9615 1.9615 2.5598 2.5598 4.5018 4.5018 4.5079 4.5079 5.6171 5.6171 6.7104 6.7104 6.9445 6.9445 7.1682 7.1682 7.1907 7.1907 9.6070 9.6070 k = 0.0000 0.0000 0.0199 ( 3711 PWs) bands (ev): -34.7207 -34.7207 -15.9804 -15.9804 -15.6148 -15.6148 -15.5875 -15.5875 -2.7673 -2.7673 1.9616 1.9616 2.5608 2.5608 4.4865 4.4865 4.5029 4.5029 5.6362 5.6362 6.6878 6.6878 6.9513 6.9513 7.1694 7.1694 7.2049 7.2049 9.6087 9.6087 k = 0.0000 0.0000 0.0399 ( 3713 PWs) bands (ev): -34.7207 -34.7207 -15.9805 -15.9805 -15.6148 -15.6148 -15.5875 -15.5875 -2.7630 -2.7630 1.9618 1.9618 2.5640 2.5640 4.4402 4.4402 4.4914 4.4914 5.6903 5.6903 6.6304 6.6304 6.9715 6.9715 7.1459 7.1459 7.2648 7.2648 9.6125 9.6125 k = 0.0000 0.0000 0.0598 ( 3717 PWs) bands (ev): -34.7207 -34.7207 -15.9805 -15.9805 -15.6149 -15.6149 -15.5877 -15.5877 -2.7559 -2.7559 1.9620 1.9620 2.5692 2.5692 4.3707 4.3707 4.4732 4.4732 5.7725 5.7725 6.5544 6.5544 7.0045 7.0045 7.1042 7.1042 7.3489 7.3489 9.6160 9.6160 k = 0.0000 0.0000 0.0797 ( 3717 PWs) bands (ev): -34.7207 -34.7207 -15.9806 -15.9806 -15.6149 -15.6149 -15.5879 -15.5879 -2.7459 -2.7459 1.9623 1.9623 2.5765 2.5765 4.2854 4.2854 4.4488 4.4488 5.8754 5.8754 6.4700 6.4700 7.0420 7.0420 7.0553 7.0553 7.4452 7.4452 9.6171 9.6171 k = 0.0000 0.0000 0.0997 ( 3725 PWs) bands (ev): -34.7207 -34.7207 -15.9807 -15.9807 -15.6150 -15.6150 -15.5881 -15.5881 -2.7331 -2.7331 1.9626 1.9626 2.5858 2.5858 4.1901 4.1901 4.4192 4.4192 5.9934 5.9934 6.3819 6.3819 6.9777 6.9777 7.1072 7.1072 7.5487 7.5487 9.6142 9.6142 k = 0.0000 0.0000 0.1196 ( 3733 PWs) bands (ev): -34.7207 -34.7207 -15.9809 -15.9809 -15.6151 -15.6151 -15.5884 -15.5884 -2.7175 -2.7175 1.9628 1.9628 2.5970 2.5970 4.0887 4.0887 4.3852 4.3852 6.1225 6.1225 6.2926 6.2926 6.8984 6.8984 7.1740 7.1740 7.6569 7.6569 9.6066 9.6066 k = 0.0000 0.0000 0.1395 ( 3731 PWs) bands (ev): -34.7207 -34.7207 -15.9810 -15.9810 -15.6151 -15.6151 -15.5887 -15.5887 -2.6990 -2.6990 1.9629 1.9629 2.6100 2.6100 3.9839 3.9839 4.3479 4.3479 6.2031 6.2031 6.2601 6.2601 6.8108 6.8108 7.2503 7.2503 7.7683 7.7683 9.5935 9.5935 k = 0.0000 0.0000 0.1594 ( 3739 PWs) bands (ev): -34.7206 -34.7206 -15.9812 -15.9812 -15.6152 -15.6152 -15.5891 -15.5891 -2.6777 -2.6777 1.9626 1.9626 2.6248 2.6248 3.8775 3.8775 4.3083 4.3083 6.1145 6.1145 6.4042 6.4042 6.7166 6.7166 7.3349 7.3349 7.8823 7.8823 9.5734 9.5734 k = 0.0000 0.0000 0.1794 ( 3739 PWs) bands (ev): -34.7206 -34.7206 -15.9814 -15.9814 -15.6153 -15.6153 -15.5895 -15.5895 -2.6535 -2.6535 1.9621 1.9621 2.6413 2.6413 3.7705 3.7705 4.2674 4.2674 6.0270 6.0270 6.5539 6.5539 6.6174 6.6174 7.4269 7.4269 7.9982 7.9982 9.5446 9.5446 k = 0.0000 0.0000 0.1993 ( 3735 PWs) bands (ev): -34.7206 -34.7206 -15.9816 -15.9816 -15.6154 -15.6154 -15.5899 -15.5899 -2.6266 -2.6266 1.9610 1.9610 2.6593 2.6593 3.6638 3.6638 4.2261 4.2261 5.9408 5.9408 6.5146 6.5146 6.7083 6.7083 7.5253 7.5253 8.1156 8.1156 9.5043 9.5043 k = 0.0000 0.0000 0.2192 ( 3731 PWs) bands (ev): -34.7205 -34.7205 -15.9819 -15.9819 -15.6155 -15.6155 -15.5904 -15.5904 -2.5969 -2.5969 1.9592 1.9592 2.6786 2.6786 3.5580 3.5580 4.1851 4.1851 5.8562 5.8562 6.4092 6.4092 6.8668 6.8668 7.6293 7.6293 8.2343 8.2343 9.4494 9.4494 k = 0.0000 0.0000 0.2392 ( 3727 PWs) bands (ev): -34.7205 -34.7205 -15.9821 -15.9821 -15.6156 -15.6156 -15.5909 -15.5909 -2.5644 -2.5644 1.9567 1.9567 2.6991 2.6991 3.4534 3.4534 4.1453 4.1453 5.7734 5.7734 6.3021 6.3021 7.0291 7.0291 7.7381 7.7381 8.3540 8.3540 9.3767 9.3767 k = 0.0000 0.0000 0.2591 ( 3733 PWs) bands (ev): -34.7204 -34.7204 -15.9824 -15.9824 -15.6158 -15.6158 -15.5914 -15.5914 -2.5291 -2.5291 1.9533 1.9533 2.7206 2.7206 3.3504 3.3504 4.1073 4.1073 5.6923 5.6923 6.1942 6.1942 7.1948 7.1948 7.8510 7.8510 8.4743 8.4743 9.2841 9.2841 k = 0.0000 0.0000 0.2790 ( 3737 PWs) bands (ev): -34.7204 -34.7204 -15.9827 -15.9827 -15.6159 -15.6159 -15.5920 -15.5920 -2.4910 -2.4910 1.9489 1.9489 2.7428 2.7428 3.2492 3.2492 4.0717 4.0717 5.6131 5.6131 6.0861 6.0861 7.3636 7.3636 7.9673 7.9673 8.5949 8.5949 9.1720 9.1720 k = 0.0000 0.0000 0.2990 ( 3743 PWs) bands (ev): -34.7203 -34.7203 -15.9830 -15.9830 -15.6161 -15.6161 -15.5927 -15.5927 -2.4502 -2.4502 1.9432 1.9432 2.7654 2.7654 3.1499 3.1499 4.0390 4.0390 5.5358 5.5358 5.9782 5.9782 7.5354 7.5354 8.0862 8.0862 8.7156 8.7156 9.0431 9.0431 k = 0.0000 0.0000 0.3189 ( 3757 PWs) bands (ev): -34.7203 -34.7203 -15.9834 -15.9834 -15.6163 -15.6163 -15.5933 -15.5933 -2.4067 -2.4067 1.9362 1.9362 2.7882 2.7882 3.0527 3.0527 4.0096 4.0096 5.4605 5.4605 5.8712 5.8712 7.7101 7.7101 8.2071 8.2071 8.8360 8.8360 8.9018 8.9018 k = 0.0000 0.0000 0.3388 ( 3767 PWs) bands (ev): -34.7202 -34.7202 -15.9837 -15.9837 -15.6164 -15.6164 -15.5940 -15.5940 -2.3604 -2.3604 1.9278 1.9278 2.8108 2.8108 2.9577 2.9577 3.9840 3.9840 5.3871 5.3871 5.7654 5.7654 7.8874 7.8874 8.3293 8.3293 8.7523 8.7523 8.9558 8.9558 k = 0.0000 0.0000 0.3588 ( 3767 PWs) bands (ev): -34.7202 -34.7202 -15.9841 -15.9841 -15.6166 -15.6166 -15.5947 -15.5947 -2.3114 -2.3114 1.9178 1.9178 2.8327 2.8327 2.8651 2.8651 3.9624 3.9624 5.3158 5.3158 5.6611 5.6611 8.0674 8.0674 8.4520 8.4520 8.5985 8.5985 9.0746 9.0746 k = 0.0000 0.0000 0.3787 ( 3763 PWs) bands (ev): -34.7201 -34.7201 -15.9844 -15.9844 -15.6167 -15.6167 -15.5954 -15.5954 -2.2598 -2.2598 1.9063 1.9063 2.7745 2.7745 2.8540 2.8540 3.9452 3.9452 5.2465 5.2465 5.5587 5.5587 8.2498 8.2498 8.4431 8.4431 8.5745 8.5745 9.1920 9.1920 k = 0.0000 0.0000 0.3986 ( 3765 PWs) bands (ev): -34.7201 -34.7201 -15.9848 -15.9848 -15.6169 -15.6169 -15.5962 -15.5962 -2.2055 -2.2055 1.8932 1.8932 2.6865 2.6865 2.8736 2.8736 3.9325 3.9325 5.1793 5.1793 5.4584 5.4584 8.2887 8.2887 8.4346 8.4346 8.6958 8.6958 9.3074 9.3074 k = 0.0000 0.0000 0.4186 ( 3761 PWs) bands (ev): -34.7200 -34.7200 -15.9851 -15.9851 -15.6171 -15.6171 -15.5969 -15.5969 -2.1486 -2.1486 1.8785 1.8785 2.6010 2.6010 2.8911 2.8911 3.9244 3.9244 5.1142 5.1142 5.3604 5.3604 8.1369 8.1369 8.6216 8.6216 8.8147 8.8147 9.4203 9.4203 k = 0.0000 0.0000 0.4385 ( 3769 PWs) bands (ev): -34.7199 -34.7199 -15.9855 -15.9855 -15.6172 -15.6172 -15.5977 -15.5977 -2.0890 -2.0890 1.8622 1.8622 2.5180 2.5180 2.9061 2.9061 3.9211 3.9211 5.0511 5.0511 5.2650 5.2650 7.9892 7.9892 8.8109 8.8109 8.9298 8.9298 9.5301 9.5301 k = 0.0000 0.0000 0.4584 ( 3773 PWs) bands (ev): -34.7199 -34.7199 -15.9859 -15.9859 -15.6174 -15.6174 -15.5984 -15.5984 -2.0269 -2.0269 1.8445 1.8445 2.4375 2.4375 2.9179 2.9179 3.9226 3.9226 4.9901 4.9901 5.1722 5.1722 7.8469 7.8469 9.0022 9.0022 9.0391 9.0391 9.6261 9.6261 k = 0.0000 0.0000 0.4783 ( 3777 PWs) bands (ev): -34.7198 -34.7198 -15.9863 -15.9863 -15.6176 -15.6176 -15.5992 -15.5992 -1.9622 -1.9622 1.8254 1.8254 2.3595 2.3595 2.9259 2.9259 3.9288 3.9288 4.9312 4.9312 5.0823 5.0823 7.7112 7.7112 9.1397 9.1397 9.1953 9.1953 9.5783 9.5783 k = 0.0000 0.0000 0.4983 ( 3781 PWs) bands (ev): -34.7197 -34.7197 -15.9867 -15.9867 -15.6177 -15.6177 -15.6000 -15.6000 -1.8949 -1.8949 1.8051 1.8051 2.2841 2.2841 2.9294 2.9294 3.9396 3.9396 4.8743 4.8743 4.9953 4.9953 7.5831 7.5831 9.2269 9.2269 9.3899 9.3899 9.5293 9.5293 k = 0.0000 0.0000 0.5182 ( 3773 PWs) bands (ev): -34.7197 -34.7197 -15.9871 -15.9871 -15.6179 -15.6179 -15.6008 -15.6008 -1.8252 -1.8252 1.7837 1.7837 2.2114 2.2114 2.9278 2.9278 3.9550 3.9550 4.8196 4.8196 4.9112 4.9112 7.4636 7.4636 9.2936 9.2936 9.4798 9.4798 9.5855 9.5855 k = 0.0000 0.0000 0.5381 ( 3771 PWs) bands (ev): -34.7196 -34.7196 -15.9875 -15.9875 -15.6181 -15.6181 -15.6015 -15.6015 -1.7530 -1.7530 1.7614 1.7614 2.1412 2.1412 2.9205 2.9205 3.9748 3.9748 4.7669 4.7669 4.8299 4.8299 7.3537 7.3537 9.3294 9.3294 9.4298 9.4298 9.7798 9.7798 k = 0.0000 0.0000 0.5581 ( 3763 PWs) bands (ev): -34.7195 -34.7195 -15.9879 -15.9879 -15.6182 -15.6182 -15.6022 -15.6022 -1.6783 -1.6783 1.7384 1.7384 2.0737 2.0737 2.9068 2.9068 3.9988 3.9988 4.7164 4.7164 4.7515 4.7515 7.2543 7.2543 9.3251 9.3251 9.3794 9.3794 9.9635 9.9635 k = 0.0000 0.0000 0.5780 ( 3763 PWs) bands (ev): -34.7195 -34.7195 -15.9882 -15.9882 -15.6184 -15.6184 -15.6030 -15.6030 -1.6013 -1.6013 1.7149 1.7149 2.0089 2.0089 2.8863 2.8863 4.0269 4.0269 4.6679 4.6679 4.6758 4.6758 7.1661 7.1661 9.2798 9.2798 9.3285 9.3285 10.0766 10.0768 k = 0.0000 0.0000 0.5979 ( 3766 PWs) bands (ev): -34.7194 -34.7194 -15.9886 -15.9886 -15.6185 -15.6185 -15.6037 -15.6037 -1.5218 -1.5218 1.6910 1.6910 1.9467 1.9467 2.8586 2.8586 4.0588 4.0588 4.6025 4.6025 4.6216 4.6216 7.0897 7.0897 9.2024 9.2024 9.2771 9.2771 10.0867 10.0868 k = 0.0000 0.0000 0.6179 ( 3766 PWs) bands (ev): -34.7193 -34.7193 -15.9890 -15.9890 -15.6186 -15.6186 -15.6045 -15.6045 -1.4401 -1.4401 1.6670 1.6670 1.8873 1.8873 2.8235 2.8235 4.0943 4.0943 4.5318 4.5318 4.5773 4.5773 7.0258 7.0258 9.1038 9.1038 9.2254 9.2254 10.0738 10.0738 k = 0.0000 0.0000 0.6378 ( 3770 PWs) bands (ev): -34.7193 -34.7193 -15.9894 -15.9894 -15.6188 -15.6188 -15.6052 -15.6052 -1.3561 -1.3561 1.6430 1.6430 1.8305 1.8305 2.7808 2.7808 4.1332 4.1332 4.4633 4.4633 4.5351 4.5351 6.9746 6.9746 8.9924 8.9924 9.1735 9.1735 10.0566 10.0566 k = 0.0000 0.0000 0.6577 ( 3766 PWs) bands (ev): -34.7192 -34.7192 -15.9897 -15.9897 -15.6189 -15.6189 -15.6059 -15.6059 -1.2699 -1.2699 1.6193 1.6193 1.7764 1.7764 2.7305 2.7305 4.1752 4.1752 4.3971 4.3971 4.4950 4.4950 6.9363 6.9363 8.8736 8.8736 9.1212 9.1212 10.0382 10.0382 k = 0.0000 0.0000 0.6777 ( 3762 PWs) bands (ev): -34.7191 -34.7191 -15.9901 -15.9901 -15.6191 -15.6191 -15.6065 -15.6065 -1.1816 -1.1816 1.5959 1.5959 1.7251 1.7251 2.6728 2.6728 4.2200 4.2200 4.3330 4.3330 4.4569 4.4569 6.9108 6.9108 8.7508 8.7508 9.0686 9.0686 10.0196 10.0196 k = 0.0000 0.0000 0.6976 ( 3762 PWs) bands (ev): -34.7191 -34.7191 -15.9904 -15.9904 -15.6192 -15.6192 -15.6072 -15.6072 -1.0911 -1.0911 1.5730 1.5730 1.6765 1.6765 2.6080 2.6080 4.2661 4.2661 4.2724 4.2724 4.4210 4.4210 6.8977 6.8977 8.6262 8.6262 9.0154 9.0154 10.0014 10.0014 k = 0.0000 0.0000 0.7175 ( 3766 PWs) bands (ev): -34.7190 -34.7190 -15.9907 -15.9907 -15.6193 -15.6193 -15.6078 -15.6078 -0.9987 -0.9987 1.5507 1.5507 1.6306 1.6306 2.5364 2.5364 4.2114 4.2114 4.3173 4.3173 4.3871 4.3871 6.8967 6.8967 8.5014 8.5014 8.9615 8.9615 9.9836 9.9836 k = 0.0000 0.0000 0.7375 ( 3770 PWs) bands (ev): -34.7190 -34.7190 -15.9910 -15.9910 -15.6195 -15.6195 -15.6084 -15.6084 -0.9043 -0.9043 1.5293 1.5293 1.5875 1.5875 2.4586 2.4586 4.1543 4.1543 4.3549 4.3549 4.3695 4.3695 6.9071 6.9071 8.3775 8.3775 8.9069 8.9069 9.9664 9.9664 k = 0.0000 0.0000 0.7574 ( 3776 PWs) bands (ev): -34.7189 -34.7189 -15.9914 -15.9914 -15.6196 -15.6196 -15.6090 -15.6090 -0.8082 -0.8082 1.5087 1.5087 1.5471 1.5471 2.3750 2.3750 4.0998 4.0998 4.3254 4.3254 4.4226 4.4226 6.9282 6.9282 8.2554 8.2554 8.8512 8.8512 9.9500 9.9500 k = 0.0000 0.0000 0.7773 ( 3780 PWs) bands (ev): -34.7189 -34.7189 -15.9916 -15.9916 -15.6197 -15.6197 -15.6095 -15.6095 -0.7103 -0.7103 1.4892 1.4892 1.5095 1.5095 2.2862 2.2862 4.0482 4.0482 4.2978 4.2978 4.4773 4.4773 6.9590 6.9590 8.1359 8.1359 8.7944 8.7944 9.9343 9.9344 k = 0.0000 0.0000 0.7972 ( 3788 PWs) bands (ev): -34.7189 -34.7189 -15.9919 -15.9919 -15.6198 -15.6198 -15.6100 -15.6100 -0.6109 -0.6109 1.4707 1.4707 1.4748 1.4748 2.1929 2.1929 3.9997 3.9997 4.2722 4.2722 4.5327 4.5327 6.9988 6.9988 8.0198 8.0198 8.7362 8.7362 9.9196 9.9196 k = 0.0000 0.0000 0.8172 ( 3792 PWs) bands (ev): -34.7188 -34.7188 -15.9922 -15.9922 -15.6199 -15.6199 -15.6105 -15.6105 -0.5101 -0.5101 1.4426 1.4426 1.4536 1.4536 2.0957 2.0957 3.9545 3.9545 4.2486 4.2486 4.5886 4.5886 7.0467 7.0467 7.9077 7.9077 8.6764 8.6764 9.9059 9.9059 k = 0.0000 0.0000 0.8371 ( 3788 PWs) bands (ev): -34.7188 -34.7188 -15.9924 -15.9924 -15.6200 -15.6200 -15.6109 -15.6109 -0.4082 -0.4082 1.4133 1.4133 1.4376 1.4376 1.9954 1.9954 3.9127 3.9127 4.2271 4.2271 4.6441 4.6441 7.1018 7.1018 7.8004 7.8004 8.6147 8.6147 9.8932 9.8932 k = 0.0000 0.0000 0.8570 ( 3784 PWs) bands (ev): -34.7187 -34.7187 -15.9926 -15.9926 -15.6201 -15.6201 -15.6113 -15.6113 -0.3055 -0.3055 1.3868 1.3868 1.4230 1.4230 1.8926 1.8926 3.8746 3.8746 4.2077 4.2077 4.6988 4.6988 7.1632 7.1632 7.6987 7.6987 8.5509 8.5509 9.8816 9.8816 k = 0.0000 0.0000 0.8770 ( 3768 PWs) bands (ev): -34.7187 -34.7187 -15.9927 -15.9927 -15.6201 -15.6201 -15.6116 -15.6116 -0.2023 -0.2023 1.3630 1.3630 1.4097 1.4097 1.7882 1.7882 3.8402 3.8402 4.1903 4.1903 4.7519 4.7519 7.2301 7.2301 7.6033 7.6033 8.4849 8.4849 9.8711 9.8711 k = 0.0000 0.0000 0.8969 ( 3768 PWs) bands (ev): -34.7187 -34.7187 -15.9929 -15.9929 -15.6202 -15.6202 -15.6119 -15.6119 -0.0993 -0.0993 1.3421 1.3421 1.3979 1.3979 1.6831 1.6831 3.8097 3.8097 4.1750 4.1750 4.8025 4.8025 7.3016 7.3016 7.5153 7.5153 8.4164 8.4164 9.8617 9.8617 k = 0.0000 0.0000 0.9168 ( 3752 PWs) bands (ev): -34.7186 -34.7186 -15.9930 -15.9930 -15.6202 -15.6202 -15.6121 -15.6121 0.0028 0.0028 1.3239 1.3239 1.3876 1.3876 1.5785 1.5785 3.7831 3.7831 4.1617 4.1617 4.8497 4.8497 7.3769 7.3769 7.4357 7.4357 8.3455 8.3455 9.8535 9.8535 k = 0.0000 0.0000 0.9368 ( 3760 PWs) bands (ev): -34.7186 -34.7186 -15.9932 -15.9932 -15.6203 -15.6203 -15.6123 -15.6123 0.1028 0.1028 1.3085 1.3085 1.3788 1.3788 1.4760 1.4760 3.7606 3.7606 4.1505 4.1505 4.8924 4.8924 7.3650 7.3650 7.4558 7.4558 8.2720 8.2720 9.8466 9.8466 k = 0.0000 0.0000 0.9567 ( 3760 PWs) bands (ev): -34.7186 -34.7186 -15.9933 -15.9933 -15.6203 -15.6203 -15.6125 -15.6125 0.1985 0.1985 1.2959 1.2959 1.3716 1.3716 1.3778 1.3778 3.7420 3.7420 4.1413 4.1413 4.9294 4.9294 7.3054 7.3054 7.5366 7.5366 8.1962 8.1962 9.8408 9.8408 k = 0.0000 0.0000 0.9766 ( 3776 PWs) bands (ev): -34.7186 -34.7186 -15.9934 -15.9934 -15.6204 -15.6204 -15.6127 -15.6127 0.2867 0.2867 1.2861 1.2861 1.2875 1.2875 1.3659 1.3659 3.7276 3.7276 4.1341 4.1341 4.9598 4.9598 7.2575 7.2575 7.6190 7.6190 8.1182 8.1182 9.8363 9.8363 k = 0.0000 0.0000 0.9966 ( 3774 PWs) bands (ev): -34.7186 -34.7186 -15.9934 -15.9934 -15.6204 -15.6204 -15.6128 -15.6128 0.3616 0.3616 1.2109 1.2109 1.2792 1.2792 1.3619 1.3619 3.7173 3.7173 4.1290 4.1290 4.9823 4.9823 7.2223 7.2223 7.7023 7.7023 8.0384 8.0384 9.8331 9.8331 k = 0.0000 0.0000 1.0165 ( 3780 PWs) bands (ev): -34.7186 -34.7186 -15.9935 -15.9935 -15.6204 -15.6204 -15.6129 -15.6129 0.4141 0.4141 1.1574 1.1574 1.2750 1.2750 1.3595 1.3595 3.7111 3.7111 4.1260 4.1260 4.9963 4.9963 7.2008 7.2008 7.7850 7.7850 7.9578 7.9578 9.8312 9.8312 k = 0.0000 0.0000 1.0364 ( 3776 PWs) bands (ev): -34.7186 -34.7186 -15.9935 -15.9935 -15.6204 -15.6204 -15.6129 -15.6129 0.4334 0.4334 1.1377 1.1377 1.2736 1.2736 1.3586 1.3586 3.7090 3.7090 4.1249 4.1249 5.0010 5.0010 7.1936 7.1936 7.8498 7.8498 7.8938 7.8938 9.8305 9.8305 k = 0.0000 0.0000 1.0364 ( 3776 PWs) bands (ev): -34.7186 -34.7186 -15.9935 -15.9935 -15.6204 -15.6204 -15.6129 -15.6129 0.4334 0.4334 1.1377 1.1377 1.2736 1.2736 1.3586 1.3586 3.7090 3.7090 4.1249 4.1249 5.0010 5.0010 7.1936 7.1936 7.8498 7.8498 7.8938 7.8938 9.8305 9.8305 k =-0.0095 0.0172 1.0364 ( 3778 PWs) bands (ev): -34.7186 -34.7186 -15.9935 -15.9935 -15.6204 -15.6204 -15.6129 -15.6129 0.4338 0.4338 1.1390 1.1390 1.1763 1.1763 1.4583 1.4583 3.6954 3.6954 4.1386 4.1386 5.0022 5.0022 7.1935 7.1935 7.8502 7.8502 7.8971 7.8971 9.8321 9.8321 k =-0.0190 0.0344 1.0364 ( 3778 PWs) bands (ev): -34.7186 -34.7186 -15.9934 -15.9934 -15.6204 -15.6204 -15.6128 -15.6128 0.4348 0.4348 1.0486 1.0486 1.1429 1.1429 1.5929 1.5929 3.6590 3.6590 4.1752 4.1752 5.0059 5.0059 7.1934 7.1934 7.8512 7.8512 7.9070 7.9070 9.8368 9.8368 k =-0.0284 0.0516 1.0364 ( 3780 PWs) bands (ev): -34.7186 -34.7186 -15.9934 -15.9934 -15.6204 -15.6204 -15.6127 -15.6127 0.4366 0.4366 0.9211 0.9211 1.1494 1.1494 1.7320 1.7320 3.6080 3.6080 4.2266 4.2266 5.0122 5.0122 7.1933 7.1933 7.8530 7.8530 7.9231 7.9231 9.8445 9.8445 k =-0.0379 0.0688 1.0364 ( 3774 PWs) bands (ev): -34.7186 -34.7186 -15.9933 -15.9933 -15.6204 -15.6204 -15.6126 -15.6126 0.4389 0.4389 0.7955 0.7955 1.1585 1.1585 1.8739 1.8739 3.5489 3.5489 4.2864 4.2864 5.0209 5.0209 7.1931 7.1931 7.8555 7.8555 7.9453 7.9453 9.8553 9.8553 k =-0.0474 0.0861 1.0364 ( 3770 PWs) bands (ev): -34.7186 -34.7186 -15.9932 -15.9932 -15.6203 -15.6203 -15.6124 -15.6124 0.4418 0.4418 0.6721 0.6721 1.1702 1.1702 2.0183 2.0183 3.4857 3.4857 4.3510 4.3510 5.0321 5.0321 7.1930 7.1930 7.8586 7.8586 7.9729 7.9729 9.8690 9.8690 k =-0.0569 0.1033 1.0364 ( 3776 PWs) bands (ev): -34.7186 -34.7186 -15.9931 -15.9931 -15.6203 -15.6203 -15.6122 -15.6122 0.4451 0.4451 0.5510 0.5510 1.1845 1.1845 2.1650 2.1650 3.4206 3.4206 4.4183 4.4183 5.0457 5.0457 7.1929 7.1929 7.8626 7.8626 8.0053 8.0053 9.8855 9.8855 k =-0.0664 0.1205 1.0364 ( 3776 PWs) bands (ev): -34.7187 -34.7187 -15.9930 -15.9930 -15.6203 -15.6203 -15.6119 -15.6119 0.4322 0.4322 0.4487 0.4487 1.2013 1.2013 2.3139 2.3139 3.3551 3.3551 4.4872 4.4872 5.0619 5.0619 7.1930 7.1930 7.8672 7.8672 8.0417 8.0417 9.9047 9.9047 k =-0.0758 0.1377 1.0364 ( 3776 PWs) bands (ev): -34.7187 -34.7187 -15.9928 -15.9928 -15.6202 -15.6202 -15.6116 -15.6116 0.3158 0.3158 0.4525 0.4525 1.2208 1.2208 2.4650 2.4650 3.2902 3.2902 4.5570 4.5570 5.0805 5.0805 7.1933 7.1933 7.8726 7.8726 8.0811 8.0811 9.9264 9.9264 k =-0.0758 0.1377 1.0364 ( 3776 PWs) bands (ev): -34.7187 -34.7187 -15.9928 -15.9928 -15.6202 -15.6202 -15.6116 -15.6116 0.3158 0.3158 0.4525 0.4525 1.2208 1.2208 2.4650 2.4650 3.2902 3.2902 4.5570 4.5570 5.0805 5.0805 7.1933 7.1933 7.8726 7.8726 8.0811 8.0811 9.9264 9.9264 k =-0.0827 0.1501 1.0222 ( 3774 PWs) bands (ev): -34.7187 -34.7187 -15.9927 -15.9927 -15.6202 -15.6202 -15.6113 -15.6113 0.2340 0.2340 0.4470 0.4470 1.2444 1.2444 2.5758 2.5758 3.2459 3.2459 4.6078 4.6078 5.0931 5.0931 7.1974 7.1974 7.8660 7.8660 8.1210 8.1210 9.9436 9.9437 k =-0.0895 0.1625 1.0081 ( 3776 PWs) bands (ev): -34.7187 -34.7187 -15.9925 -15.9925 -15.6202 -15.6202 -15.6110 -15.6110 0.1546 0.1546 0.4271 0.4271 1.2828 1.2828 2.6885 2.6885 3.2066 3.2066 4.6586 4.6586 5.1023 5.1023 7.2089 7.2089 7.8471 7.8471 8.1727 8.1727 9.9622 9.9622 k =-0.0964 0.1750 0.9939 ( 3779 PWs) bands (ev): -34.7188 -34.7188 -15.9924 -15.9924 -15.6202 -15.6202 -15.6107 -15.6107 0.0779 0.0779 0.3961 0.3961 1.3318 1.3318 2.8030 2.8030 3.1733 3.1733 4.7090 4.7090 5.1084 5.1084 7.2278 7.2278 7.8248 7.8248 8.2266 8.2266 9.9816 9.9816 k =-0.1032 0.1874 0.9797 ( 3779 PWs) bands (ev): -34.7188 -34.7188 -15.9922 -15.9922 -15.6202 -15.6202 -15.6102 -15.6102 0.0036 0.0036 0.3576 0.3576 1.3869 1.3869 2.9190 2.9190 3.1472 3.1472 4.7586 4.7586 5.1115 5.1115 7.2539 7.2539 7.8029 7.8029 8.2782 8.2782 10.0013 10.0013 k =-0.1100 0.1998 0.9655 ( 3782 PWs) bands (ev): -34.7188 -34.7188 -15.9920 -15.9920 -15.6202 -15.6202 -15.6098 -15.6098 -0.0680 -0.0680 0.3144 0.3144 1.4445 1.4445 3.0364 3.0364 3.1294 3.1294 4.8072 4.8072 5.1123 5.1123 7.2867 7.2867 7.7831 7.7831 8.3248 8.3248 10.0206 10.0206 k =-0.1169 0.2122 0.9513 ( 3778 PWs) bands (ev): -34.7189 -34.7189 -15.9918 -15.9918 -15.6202 -15.6202 -15.6093 -15.6093 -0.1370 -0.1370 0.2683 0.2683 1.5012 1.5012 3.1212 3.1212 3.1549 3.1549 4.8542 4.8542 5.1112 5.1112 7.3260 7.3260 7.7665 7.7665 8.3649 8.3649 10.0384 10.0385 k =-0.1237 0.2246 0.9372 ( 3780 PWs) bands (ev): -34.7189 -34.7189 -15.9916 -15.9916 -15.6202 -15.6202 -15.6087 -15.6087 -0.2035 -0.2035 0.2208 0.2208 1.5546 1.5546 3.1242 3.1242 3.2742 3.2742 4.8995 4.8995 5.1089 5.1089 7.3713 7.3713 7.7536 7.7536 8.3975 8.3975 10.0536 10.0536 k =-0.1306 0.2371 0.9230 ( 3782 PWs) bands (ev): -34.7190 -34.7190 -15.9914 -15.9914 -15.6203 -15.6203 -15.6082 -15.6082 -0.2673 -0.2673 0.1729 0.1729 1.6024 1.6024 3.1394 3.1394 3.3937 3.3937 4.9427 4.9427 5.1063 5.1063 7.4222 7.4222 7.7450 7.7450 8.4221 8.4221 10.0643 10.0643 k =-0.1374 0.2495 0.9088 ( 3785 PWs) bands (ev): -34.7190 -34.7190 -15.9911 -15.9911 -15.6204 -15.6204 -15.6075 -15.6075 -0.3284 -0.3284 0.1253 0.1253 1.6431 1.6431 3.1677 3.1677 3.5131 3.5131 4.9836 4.9836 5.1043 5.1043 7.4781 7.4781 7.7408 7.7408 8.4386 8.4386 10.0685 10.0685 k =-0.1442 0.2619 0.8946 ( 3777 PWs) bands (ev): -34.7190 -34.7190 -15.9909 -15.9909 -15.6204 -15.6204 -15.6069 -15.6069 -0.3869 -0.3869 0.0784 0.0784 1.6759 1.6759 3.2097 3.2097 3.6313 3.6313 5.0219 5.0219 5.1040 5.1040 7.5386 7.5386 7.7412 7.7412 8.4472 8.4472 10.0635 10.0635 k =-0.1511 0.2743 0.8804 ( 3781 PWs) bands (ev): -34.7191 -34.7191 -15.9906 -15.9906 -15.6205 -15.6205 -15.6062 -15.6062 -0.4428 -0.4428 0.0328 0.0328 1.7003 1.7003 3.2654 3.2654 3.7476 3.7476 5.0574 5.0574 5.1066 5.1066 7.6032 7.6032 7.7465 7.7465 8.4483 8.4483 10.0465 10.0465 k =-0.1579 0.2868 0.8662 ( 3777 PWs) bands (ev): -34.7191 -34.7191 -15.9904 -15.9904 -15.6206 -15.6206 -15.6055 -15.6055 -0.4959 -0.4959 -0.0114 -0.0114 1.7168 1.7168 3.3340 3.3340 3.8605 3.8605 5.0899 5.0899 5.1139 5.1139 7.6715 7.6715 7.7565 7.7565 8.4424 8.4424 10.0152 10.0152 k =-0.1648 0.2992 0.8521 ( 3772 PWs) bands (ev): -34.7192 -34.7192 -15.9901 -15.9901 -15.6207 -15.6207 -15.6047 -15.6047 -0.5464 -0.5464 -0.0540 -0.0540 1.7260 1.7260 3.4147 3.4147 3.9684 3.9684 5.1194 5.1194 5.1279 5.1279 7.7429 7.7429 7.7713 7.7713 8.4301 8.4301 9.9679 9.9679 k =-0.1716 0.3116 0.8379 ( 3770 PWs) bands (ev): -34.7192 -34.7192 -15.9899 -15.9899 -15.6208 -15.6208 -15.6040 -15.6040 -0.5942 -0.5942 -0.0948 -0.0948 1.7290 1.7290 3.5062 3.5062 4.0691 4.0691 5.1457 5.1457 5.1510 5.1510 7.7901 7.7901 7.8177 7.8177 8.4118 8.4118 9.9041 9.9109 k =-0.1785 0.3240 0.8237 ( 3772 PWs) bands (ev): -34.7193 -34.7193 -15.9897 -15.9897 -15.6209 -15.6209 -15.6032 -15.6032 -0.6393 -0.6393 -0.1336 -0.1336 1.7270 1.7270 3.6072 3.6072 4.1603 4.1603 5.1696 5.1696 5.1848 5.1848 7.8136 7.8136 7.8943 7.8943 8.3876 8.3876 9.7806 9.7806 k =-0.1853 0.3364 0.8095 ( 3770 PWs) bands (ev): -34.7193 -34.7193 -15.9894 -15.9894 -15.6211 -15.6211 -15.6025 -15.6025 -0.6817 -0.6817 -0.1704 -0.1704 1.7211 1.7211 3.7163 3.7163 4.2398 4.2398 5.1905 5.1905 5.2326 5.2326 7.8407 7.8407 7.9732 7.9732 8.3572 8.3572 9.6127 9.6127 k =-0.1921 0.3489 0.7953 ( 3769 PWs) bands (ev): -34.7194 -34.7194 -15.9892 -15.9892 -15.6212 -15.6212 -15.6018 -15.6018 -0.7214 -0.7214 -0.2051 -0.2051 1.7122 1.7122 3.8323 3.8323 4.3059 4.3059 5.2085 5.2085 5.2959 5.2959 7.8712 7.8712 8.0536 8.0536 8.3200 8.3200 9.4462 9.4462 k =-0.1990 0.3613 0.7812 ( 3768 PWs) bands (ev): -34.7194 -34.7194 -15.9890 -15.9890 -15.6213 -15.6213 -15.6011 -15.6011 -0.7584 -0.7584 -0.2376 -0.2376 1.7013 1.7013 3.9541 3.9541 4.3583 4.3583 5.2240 5.2240 5.3749 5.3749 7.9043 7.9043 8.1352 8.1352 8.2746 8.2746 9.2855 9.2855 k =-0.2058 0.3737 0.7670 ( 3766 PWs) bands (ev): -34.7194 -34.7194 -15.9888 -15.9888 -15.6214 -15.6214 -15.6004 -15.6004 -0.7926 -0.7926 -0.2678 -0.2678 1.6892 1.6892 4.0806 4.0806 4.3979 4.3979 5.2370 5.2370 5.4689 5.4689 7.9388 7.9388 8.2155 8.2155 8.2211 8.2211 9.1350 9.1350 k =-0.2127 0.3861 0.7528 ( 3774 PWs) bands (ev): -34.7195 -34.7195 -15.9886 -15.9886 -15.6215 -15.6215 -15.5998 -15.5998 -0.8242 -0.8242 -0.2958 -0.2958 1.6763 1.6763 4.2106 4.2106 4.4266 4.4266 5.2480 5.2480 5.5756 5.5756 7.9725 7.9725 8.1528 8.1528 8.2996 8.2996 8.9993 8.9993 k =-0.2195 0.3985 0.7386 ( 3764 PWs) bands (ev): -34.7195 -34.7195 -15.9884 -15.9884 -15.6216 -15.6216 -15.5992 -15.5992 -0.8530 -0.8530 -0.3214 -0.3214 1.6633 1.6633 4.3433 4.3433 4.4467 4.4467 5.2570 5.2570 5.6928 5.6928 7.9926 7.9926 8.0854 8.0854 8.3805 8.3805 8.8823 8.8823 k =-0.2263 0.4110 0.7244 ( 3763 PWs) bands (ev): -34.7196 -34.7196 -15.9882 -15.9882 -15.6217 -15.6217 -15.5986 -15.5986 -0.8790 -0.8790 -0.3446 -0.3446 1.6506 1.6506 4.4594 4.4594 4.4781 4.4781 5.2644 5.2644 5.8178 5.8178 7.9379 7.9379 8.0767 8.0767 8.4577 8.4577 8.7859 8.7859 k =-0.2332 0.4234 0.7103 ( 3761 PWs) bands (ev): -34.7196 -34.7196 -15.9881 -15.9881 -15.6218 -15.6218 -15.5981 -15.5981 -0.9024 -0.9024 -0.3655 -0.3655 1.6385 1.6385 4.4686 4.4686 4.6119 4.6119 5.2703 5.2703 5.9484 5.9484 7.8298 7.8298 8.1066 8.1066 8.5235 8.5235 8.7095 8.7095 k =-0.2400 0.4358 0.6961 ( 3763 PWs) bands (ev): -34.7196 -34.7196 -15.9879 -15.9879 -15.6219 -15.6219 -15.5976 -15.5976 -0.9230 -0.9230 -0.3840 -0.3840 1.6273 1.6273 4.4739 4.4739 4.7447 4.7447 5.2752 5.2752 6.0824 6.0824 7.7066 7.7066 8.1407 8.1407 8.5448 8.5448 8.6504 8.6504 k =-0.2469 0.4482 0.6819 ( 3760 PWs) bands (ev): -34.7196 -34.7196 -15.9878 -15.9878 -15.6220 -15.6220 -15.5972 -15.5972 -0.9408 -0.9408 -0.4000 -0.4000 1.6172 1.6172 4.4769 4.4769 4.8741 4.8741 5.2791 5.2791 6.2174 6.2174 7.5779 7.5779 8.1736 8.1736 8.4681 8.4681 8.6052 8.6052 k =-0.2537 0.4607 0.6677 ( 3758 PWs) bands (ev): -34.7197 -34.7197 -15.9877 -15.9877 -15.6220 -15.6220 -15.5968 -15.5968 -0.9559 -0.9559 -0.4136 -0.4136 1.6084 1.6084 4.4784 4.4784 4.9971 4.9971 5.2825 5.2825 6.3508 6.3508 7.4506 7.4506 8.2037 8.2037 8.3444 8.3444 8.5710 8.5710 k =-0.2606 0.4731 0.6535 ( 3754 PWs) bands (ev): -34.7197 -34.7197 -15.9876 -15.9876 -15.6221 -15.6221 -15.5965 -15.5965 -0.9683 -0.9683 -0.4247 -0.4247 1.6010 1.6010 4.4789 4.4789 5.1096 5.1096 5.2860 5.2860 6.4790 6.4790 7.3310 7.3310 8.2142 8.2142 8.2310 8.2310 8.5454 8.5454 k =-0.2674 0.4855 0.6394 ( 3758 PWs) bands (ev): -34.7197 -34.7197 -15.9875 -15.9875 -15.6221 -15.6221 -15.5963 -15.5963 -0.9779 -0.9779 -0.4334 -0.4334 1.5951 1.5951 4.4789 4.4789 5.2045 5.2045 5.2922 5.2922 6.5965 6.5965 7.2255 7.2255 8.0947 8.0947 8.2513 8.2513 8.5268 8.5268 k =-0.2742 0.4979 0.6252 ( 3757 PWs) bands (ev): -34.7197 -34.7197 -15.9875 -15.9875 -15.6222 -15.6222 -15.5961 -15.5961 -0.9848 -0.9848 -0.4396 -0.4396 1.5909 1.5909 4.4787 4.4787 5.2615 5.2615 5.3151 5.3151 6.6952 6.6952 7.1418 7.1418 7.9931 7.9931 8.2668 8.2668 8.5143 8.5143 k =-0.2811 0.5103 0.6110 ( 3761 PWs) bands (ev): -34.7197 -34.7197 -15.9875 -15.9875 -15.6222 -15.6222 -15.5960 -15.5960 -0.9889 -0.9889 -0.4433 -0.4433 1.5883 1.5883 4.4785 4.4785 5.2745 5.2745 5.3539 5.3539 6.7634 6.7634 7.0873 7.0873 7.9230 7.9230 8.2762 8.2762 8.5072 8.5072 k =-0.2879 0.5228 0.5968 ( 3759 PWs) bands (ev): -34.7197 -34.7197 -15.9875 -15.9875 -15.6222 -15.6222 -15.5960 -15.5960 -0.9903 -0.9903 -0.4446 -0.4446 1.5874 1.5874 4.4785 4.4785 5.2765 5.2765 5.3701 5.3701 6.7881 6.7881 7.0682 7.0682 7.8976 7.8976 8.2791 8.2791 8.5051 8.5051 k =-0.2879 0.5228 0.5968 ( 3759 PWs) bands (ev): -34.7197 -34.7197 -15.9875 -15.9875 -15.6222 -15.6222 -15.5960 -15.5960 -0.9903 -0.9903 -0.4446 -0.4446 1.5874 1.5874 4.4785 4.4785 5.2765 5.2765 5.3701 5.3701 6.7881 6.7881 7.0682 7.0682 7.8976 7.8976 8.2791 8.2791 8.5051 8.5051 k =-0.2811 0.5103 0.5826 ( 3765 PWs) bands (ev): -34.7197 -34.7197 -15.9876 -15.9876 -15.6224 -15.6224 -15.5961 -15.5961 -0.9063 -0.9063 -0.5325 -0.5325 1.6408 1.6408 4.3823 4.3823 5.1942 5.1942 5.4259 5.4259 6.6845 6.6845 7.1503 7.1503 7.8344 7.8344 8.3349 8.3349 8.5061 8.5061 k =-0.2742 0.4979 0.5684 ( 3761 PWs) bands (ev): -34.7197 -34.7197 -15.9877 -15.9877 -15.6225 -15.6225 -15.5961 -15.5961 -0.8199 -0.8199 -0.6225 -0.6225 1.7003 1.7003 4.2883 4.2883 5.1123 5.1123 5.4826 5.4826 6.5827 6.5827 7.2345 7.2345 7.7716 7.7716 8.3945 8.3945 8.5110 8.5110 k =-0.2674 0.4854 0.5542 ( 3755 PWs) bands (ev): -34.7197 -34.7197 -15.9877 -15.9877 -15.6226 -15.6226 -15.5962 -15.5962 -0.7311 -0.7311 -0.7136 -0.7136 1.7650 1.7650 4.1967 4.1967 5.0313 5.0313 5.5400 5.5400 6.4828 6.4828 7.3206 7.3206 7.7094 7.7094 8.4574 8.4574 8.5199 8.5199 k =-0.2605 0.4730 0.5400 ( 3759 PWs) bands (ev): -34.7197 -34.7197 -15.9878 -15.9878 -15.6227 -15.6227 -15.5962 -15.5962 -0.8052 -0.8052 -0.6399 -0.6399 1.8339 1.8339 4.1075 4.1075 4.9518 4.9518 5.5979 5.5979 6.3850 6.3850 7.4083 7.4083 7.6479 7.6479 8.5231 8.5231 8.5330 8.5330 k =-0.2536 0.4605 0.5258 ( 3755 PWs) bands (ev): -34.7196 -34.7196 -15.9878 -15.9878 -15.6227 -15.6227 -15.5962 -15.5962 -0.8967 -0.8967 -0.5463 -0.5463 1.9063 1.9063 4.0208 4.0208 4.8745 4.8745 5.6564 5.6564 6.2894 6.2894 7.4974 7.4974 7.5872 7.5872 8.5500 8.5500 8.5912 8.5912 k =-0.2468 0.4481 0.5115 ( 3759 PWs) bands (ev): -34.7196 -34.7196 -15.9878 -15.9878 -15.6227 -15.6227 -15.5962 -15.5962 -0.9876 -0.9876 -0.4505 -0.4505 1.9815 1.9815 3.9365 3.9365 4.7999 4.7999 5.7151 5.7151 6.1959 6.1959 7.5274 7.5274 7.5876 7.5876 8.5715 8.5715 8.6608 8.6608 k =-0.2399 0.4356 0.4973 ( 3759 PWs) bands (ev): -34.7197 -34.7197 -15.9878 -15.9878 -15.6226 -15.6226 -15.5962 -15.5962 -1.0776 -1.0776 -0.3525 -0.3525 2.0586 2.0586 3.8548 3.8548 4.7284 4.7284 5.7741 5.7741 6.1048 6.1048 7.4685 7.4685 7.6782 7.6782 8.5972 8.5972 8.7314 8.7314 k =-0.2331 0.4232 0.4831 ( 3757 PWs) bands (ev): -34.7197 -34.7197 -15.9877 -15.9877 -15.6225 -15.6225 -15.5961 -15.5961 -1.1664 -1.1664 -0.2523 -0.2523 2.1369 2.1369 3.7758 3.7758 4.6608 4.6608 5.8332 5.8332 6.0159 6.0159 7.4107 7.4107 7.7690 7.7690 8.6273 8.6273 8.8021 8.8021 k =-0.2262 0.4107 0.4689 ( 3755 PWs) bands (ev): -34.7197 -34.7197 -15.9876 -15.9876 -15.6224 -15.6224 -15.5961 -15.5961 -1.2537 -1.2537 -0.1500 -0.1500 2.2158 2.2158 3.6995 3.6995 4.5977 4.5977 5.8922 5.8922 5.9295 5.9295 7.3539 7.3539 7.8591 7.8591 8.6619 8.6619 8.8718 8.8718 k =-0.2194 0.3983 0.4547 ( 3761 PWs) bands (ev): -34.7197 -34.7197 -15.9875 -15.9875 -15.6222 -15.6222 -15.5960 -15.5960 -1.3394 -1.3394 -0.0457 -0.0457 2.2943 2.2943 3.6260 3.6260 4.5398 4.5398 5.8454 5.8454 5.9511 5.9511 7.2982 7.2982 7.9477 7.9477 8.7008 8.7008 8.9394 8.9394 k =-0.2125 0.3858 0.4405 ( 3757 PWs) bands (ev): -34.7197 -34.7197 -15.9873 -15.9873 -15.6220 -15.6220 -15.5959 -15.5959 -1.4232 -1.4232 0.0605 0.0605 2.3715 2.3715 3.5555 3.5555 4.4881 4.4881 5.7637 5.7637 6.0097 6.0097 7.2436 7.2436 8.0337 8.0337 8.7443 8.7443 9.0031 9.0031 k =-0.2057 0.3734 0.4263 ( 3753 PWs) bands (ev): -34.7197 -34.7197 -15.9872 -15.9872 -15.6217 -15.6217 -15.5958 -15.5958 -1.5050 -1.5050 0.1684 0.1684 2.4465 2.4465 3.4880 3.4880 4.4434 4.4434 5.6846 5.6846 6.0679 6.0679 7.1902 7.1902 8.1154 8.1154 8.7922 8.7922 9.0616 9.0616 k =-0.1988 0.3610 0.4121 ( 3757 PWs) bands (ev): -34.7198 -34.7198 -15.9870 -15.9870 -15.6214 -15.6214 -15.5957 -15.5957 -1.5848 -1.5848 0.2779 0.2779 2.5179 2.5179 3.4237 3.4237 4.4070 4.4070 5.6078 5.6078 6.1256 6.1256 7.1380 7.1380 8.1908 8.1908 8.8445 8.8445 9.1136 9.1136 k =-0.1919 0.3485 0.3979 ( 3765 PWs) bands (ev): -34.7198 -34.7198 -15.9868 -15.9868 -15.6212 -15.6212 -15.5956 -15.5956 -1.6624 -1.6624 0.3888 0.3888 2.5845 2.5845 3.3628 3.3628 4.3801 4.3801 5.5336 5.5336 6.1827 6.1827 7.0869 7.0869 8.2573 8.2573 8.9012 8.9012 9.1594 9.1594 k =-0.1851 0.3361 0.3837 ( 3761 PWs) bands (ev): -34.7198 -34.7198 -15.9865 -15.9865 -15.6208 -15.6208 -15.5955 -15.5955 -1.7377 -1.7377 0.5009 0.5009 2.6451 2.6451 3.3055 3.3055 4.3640 4.3640 5.4619 5.4619 6.2391 6.2391 7.0371 7.0371 8.3119 8.3119 8.9621 8.9621 9.2014 9.2014 k =-0.1782 0.3236 0.3695 ( 3773 PWs) bands (ev): -34.7199 -34.7199 -15.9863 -15.9863 -15.6205 -15.6205 -15.5953 -15.5953 -1.8107 -1.8107 0.6138 0.6138 2.6982 2.6982 3.2521 3.2521 4.3599 4.3599 5.3927 5.3927 6.2947 6.2947 6.9884 6.9884 8.3515 8.3515 9.0272 9.0272 9.2437 9.2437 k =-0.1714 0.3112 0.3552 ( 3769 PWs) bands (ev): -34.7199 -34.7199 -15.9860 -15.9860 -15.6201 -15.6201 -15.5951 -15.5951 -1.8812 -1.8812 0.7274 0.7274 2.7427 2.7427 3.2028 3.2028 4.3689 4.3689 5.3261 5.3261 6.3495 6.3495 6.9410 6.9410 8.3742 8.3742 9.0961 9.0961 9.2912 9.2912 k =-0.1645 0.2987 0.3410 ( 3779 PWs) bands (ev): -34.7200 -34.7200 -15.9858 -15.9858 -15.6198 -15.6198 -15.5949 -15.5949 -1.9493 -1.9493 0.8410 0.8410 2.7779 2.7779 3.1581 3.1581 4.3916 4.3916 5.2620 5.2620 6.4033 6.4033 6.8947 6.8947 8.3796 8.3796 9.1685 9.1685 9.3470 9.3470 k =-0.1577 0.2863 0.3268 ( 3779 PWs) bands (ev): -34.7200 -34.7200 -15.9855 -15.9855 -15.6194 -15.6194 -15.5947 -15.5947 -2.0149 -2.0149 0.9543 0.9543 2.8035 2.8035 3.1186 3.1186 4.4283 4.4283 5.2005 5.2005 6.4561 6.4561 6.8495 6.8495 8.3691 8.3691 9.2440 9.2440 9.4124 9.4124 k =-0.1508 0.2738 0.3126 ( 3773 PWs) bands (ev): -34.7200 -34.7200 -15.9852 -15.9852 -15.6190 -15.6190 -15.5944 -15.5944 -2.0780 -2.0780 1.0665 1.0665 2.8199 2.8199 3.0847 3.0847 4.4787 4.4787 5.1415 5.1415 6.5077 6.5077 6.8055 6.8055 8.3454 8.3454 9.3219 9.3219 9.4864 9.4864 k =-0.1440 0.2614 0.2984 ( 3775 PWs) bands (ev): -34.7201 -34.7201 -15.9849 -15.9849 -15.6186 -15.6186 -15.5941 -15.5941 -2.1384 -2.1384 1.1767 1.1767 2.8276 2.8276 3.0573 3.0573 4.5419 4.5419 5.0851 5.0851 6.5582 6.5582 6.7625 6.7625 8.3114 8.3114 9.4012 9.4013 9.5672 9.5672 k =-0.1371 0.2489 0.2842 ( 3779 PWs) bands (ev): -34.7201 -34.7201 -15.9846 -15.9846 -15.6183 -15.6183 -15.5938 -15.5938 -2.1962 -2.1962 1.2841 1.2841 2.8279 2.8279 3.0375 3.0375 4.6166 4.6166 5.0313 5.0313 6.6075 6.6075 6.7204 6.7204 8.2699 8.2699 9.4757 9.4757 9.4808 9.4808 k =-0.1302 0.2365 0.2700 ( 3769 PWs) bands (ev): -34.7202 -34.7202 -15.9842 -15.9842 -15.6179 -15.6179 -15.5934 -15.5934 -2.2514 -2.2514 1.3872 1.3872 2.8220 2.8220 3.0263 3.0263 4.7016 4.7016 4.9802 4.9802 6.6552 6.6552 6.6794 6.6794 8.2233 8.2233 9.3176 9.3176 9.5582 9.5582 k =-0.1234 0.2240 0.2558 ( 3769 PWs) bands (ev): -34.7202 -34.7202 -15.9839 -15.9839 -15.6176 -15.6176 -15.5931 -15.5931 -2.3038 -2.3038 1.4847 1.4847 2.8111 2.8111 3.0252 3.0252 4.7954 4.7954 4.9316 4.9316 6.6384 6.6384 6.7023 6.7023 8.1730 8.1730 9.1487 9.1487 9.6307 9.6307 k =-0.1165 0.2116 0.2416 ( 3765 PWs) bands (ev): -34.7203 -34.7203 -15.9836 -15.9836 -15.6172 -15.6172 -15.5927 -15.5927 -2.3536 -2.3536 1.5749 1.5749 2.7965 2.7965 3.0356 3.0356 4.8845 4.8845 4.8978 4.8978 6.5983 6.5983 6.7473 6.7473 8.1204 8.1204 8.9723 8.9723 9.6946 9.6946 k =-0.1097 0.1991 0.2274 ( 3753 PWs) bands (ev): -34.7203 -34.7203 -15.9833 -15.9833 -15.6169 -15.6169 -15.5923 -15.5923 -2.4006 -2.4006 1.6563 1.6563 2.7791 2.7791 3.0591 3.0591 4.8420 4.8420 5.0045 5.0045 6.5585 6.5585 6.7910 6.7910 8.0663 8.0663 8.7913 8.7913 9.7452 9.7452 k =-0.1028 0.1867 0.2131 ( 3749 PWs) bands (ev): -34.7204 -34.7204 -15.9830 -15.9830 -15.6166 -15.6166 -15.5918 -15.5918 -2.4449 -2.4449 1.7275 1.7275 2.7600 2.7600 3.0969 3.0969 4.8013 4.8013 5.1172 5.1172 6.5184 6.5184 6.8329 6.8329 8.0114 8.0114 8.6083 8.6083 9.7792 9.7792 k =-0.0960 0.1743 0.1989 ( 3751 PWs) bands (ev): -34.7204 -34.7204 -15.9827 -15.9827 -15.6164 -15.6164 -15.5914 -15.5914 -2.4864 -2.4864 1.7875 1.7875 2.7399 2.7399 3.1497 3.1497 4.7631 4.7631 5.2340 5.2340 6.4778 6.4778 6.8732 6.8732 7.9559 7.9559 8.4255 8.4255 9.7959 9.7960 k =-0.0891 0.1618 0.1847 ( 3751 PWs) bands (ev): -34.7205 -34.7205 -15.9824 -15.9824 -15.6161 -15.6161 -15.5910 -15.5910 -2.5251 -2.5251 1.8364 1.8364 2.7193 2.7193 3.2175 3.2175 4.7276 4.7276 5.3541 5.3541 6.4359 6.4359 6.9116 6.9116 7.9001 7.9001 8.2450 8.2450 9.7977 9.7977 k =-0.0823 0.1494 0.1705 ( 3745 PWs) bands (ev): -34.7205 -34.7205 -15.9821 -15.9821 -15.6159 -15.6159 -15.5906 -15.5906 -2.5609 -2.5609 1.8746 1.8746 2.6989 2.6989 3.2993 3.2993 4.6947 4.6947 5.4767 5.4767 6.3921 6.3921 6.9480 6.9480 7.8440 7.8440 8.0686 8.0686 9.7886 9.7886 k =-0.0754 0.1369 0.1563 ( 3741 PWs) bands (ev): -34.7205 -34.7205 -15.9819 -15.9819 -15.6157 -15.6157 -15.5902 -15.5902 -2.5940 -2.5940 1.9034 1.9034 2.6790 2.6790 3.3937 3.3937 4.6644 4.6644 5.6008 5.6008 6.3454 6.3454 6.9824 6.9824 7.7876 7.7876 7.8984 7.8984 9.7724 9.7724 k =-0.0686 0.1245 0.1421 ( 3735 PWs) bands (ev): -34.7206 -34.7206 -15.9816 -15.9816 -15.6155 -15.6155 -15.5897 -15.5897 -2.6242 -2.6242 1.9244 1.9244 2.6600 2.6600 3.4988 3.4988 4.6367 4.6367 5.7258 5.7258 6.2945 6.2945 7.0144 7.0144 7.7303 7.7303 7.7368 7.7368 9.7522 9.7522 k =-0.0617 0.1120 0.1279 ( 3737 PWs) bands (ev): -34.7206 -34.7206 -15.9814 -15.9814 -15.6154 -15.6154 -15.5894 -15.5894 -2.6516 -2.6516 1.9390 1.9390 2.6421 2.6421 3.6124 3.6124 4.6117 4.6117 5.8508 5.8508 6.2382 6.2382 7.0441 7.0441 7.5852 7.5852 7.6728 7.6728 9.7302 9.7302 k =-0.0548 0.0996 0.1137 ( 3741 PWs) bands (ev): -34.7206 -34.7206 -15.9812 -15.9812 -15.6153 -15.6153 -15.5890 -15.5890 -2.6762 -2.6762 1.9488 1.9488 2.6256 2.6256 3.7322 3.7322 4.5893 4.5893 5.9750 5.9750 6.1751 6.1751 7.0712 7.0712 7.4470 7.4470 7.6138 7.6138 9.7079 9.7079 k =-0.0480 0.0871 0.0995 ( 3737 PWs) bands (ev): -34.7207 -34.7207 -15.9811 -15.9811 -15.6152 -15.6152 -15.5887 -15.5887 -2.6978 -2.6978 1.9550 1.9550 2.6107 2.6107 3.8561 3.8561 4.5695 4.5695 6.0974 6.0974 6.1042 6.1042 7.0956 7.0956 7.3241 7.3241 7.5535 7.5535 9.6866 9.6866 k =-0.0411 0.0747 0.0853 ( 3731 PWs) bands (ev): -34.7207 -34.7207 -15.9809 -15.9809 -15.6151 -15.6151 -15.5884 -15.5884 -2.7166 -2.7166 1.9587 1.9587 2.5975 2.5975 3.9816 3.9816 4.5523 4.5523 6.0253 6.0253 6.2169 6.2169 7.1169 7.1169 7.2186 7.2186 7.4916 7.4916 9.6668 9.6668 k =-0.0343 0.0622 0.0710 ( 3729 PWs) bands (ev): -34.7207 -34.7207 -15.9808 -15.9808 -15.6150 -15.6150 -15.5881 -15.5881 -2.7325 -2.7325 1.9607 1.9607 2.5862 2.5862 4.1056 4.1056 4.5378 4.5378 5.9397 5.9397 6.3322 6.3322 7.1262 7.1262 7.1401 7.1401 7.4282 7.4282 9.6493 9.6493 k =-0.0274 0.0498 0.0568 ( 3725 PWs) bands (ev): -34.7207 -34.7207 -15.9806 -15.9806 -15.6149 -15.6149 -15.5879 -15.5879 -2.7455 -2.7455 1.9616 1.9616 2.5768 2.5768 4.2244 4.2244 4.5260 4.5260 5.8507 5.8507 6.4412 6.4412 7.0606 7.0606 7.1515 7.1515 7.3640 7.3640 9.6345 9.6345 k =-0.0206 0.0373 0.0426 ( 3717 PWs) bands (ev): -34.7207 -34.7207 -15.9805 -15.9805 -15.6149 -15.6149 -15.5877 -15.5877 -2.7557 -2.7557 1.9618 1.9618 2.5694 2.5694 4.3324 4.3324 4.5168 4.5168 5.7643 5.7643 6.5409 6.5409 7.0086 7.0086 7.1632 7.1632 7.3008 7.3008 9.6226 9.6227 k =-0.0137 0.0249 0.0284 ( 3713 PWs) bands (ev): -34.7207 -34.7207 -15.9805 -15.9805 -15.6148 -15.6148 -15.5875 -15.5875 -2.7629 -2.7629 1.9617 1.9617 2.5641 2.5641 4.4220 4.4220 4.5102 4.5102 5.6891 5.6891 6.6261 6.6261 6.9726 6.9726 7.1710 7.1710 7.2432 7.2432 9.6140 9.6140 k =-0.0069 0.0124 0.0142 ( 3711 PWs) bands (ev): -34.7207 -34.7207 -15.9804 -15.9804 -15.6148 -15.6148 -15.5875 -15.5875 -2.7673 -2.7673 1.9616 1.9616 2.5609 2.5609 4.4826 4.4826 4.5066 4.5066 5.6363 5.6363 6.6873 6.6873 6.9515 6.9515 7.1728 7.1728 7.2019 7.2019 9.6088 9.6088 k = 0.0000 0.0000 0.0000 ( 3719 PWs) bands (ev): -34.7207 -34.7207 -15.9804 -15.9804 -15.6148 -15.6148 -15.5875 -15.5875 -2.7687 -2.7687 1.9615 1.9615 2.5598 2.5598 4.5018 4.5018 4.5079 4.5079 5.6171 5.6171 6.7104 6.7104 6.9445 6.9445 7.1682 7.1682 7.1907 7.1907 9.6070 9.6070 k = 0.0000 0.0000 0.0000 ( 3719 PWs) bands (ev): -34.7207 -34.7207 -15.9804 -15.9804 -15.6148 -15.6148 -15.5875 -15.5875 -2.7687 -2.7687 1.9615 1.9615 2.5598 2.5598 4.5018 4.5018 4.5079 4.5079 5.6171 5.6171 6.7104 6.7104 6.9445 6.9445 7.1682 7.1682 7.1907 7.1907 9.6070 9.8086 k = 0.0172 0.0095-0.0000 ( 3711 PWs) bands (ev): -34.7207 -34.7207 -15.9804 -15.9804 -15.6148 -15.6148 -15.5874 -15.5874 -2.7677 -2.7677 1.9322 1.9322 2.5914 2.5914 4.5015 4.5015 4.5076 4.5076 5.6132 5.6132 6.7167 6.7167 6.9420 6.9420 7.1699 7.1699 7.1923 7.1923 9.6076 9.6076 k = 0.0345 0.0190-0.0000 ( 3707 PWs) bands (ev): -34.7207 -34.7207 -15.9804 -15.9804 -15.6148 -15.6148 -15.5874 -15.5874 -2.7645 -2.7645 1.8577 1.8577 2.6726 2.6726 4.5007 4.5007 4.5068 4.5068 5.6019 5.6019 6.7351 6.7351 6.9344 6.9344 7.1748 7.1748 7.1972 7.1972 9.6092 9.6092 k = 0.0517 0.0285-0.0000 ( 3711 PWs) bands (ev): -34.7207 -34.7207 -15.9804 -15.9804 -15.6148 -15.6148 -15.5874 -15.5874 -2.7593 -2.7593 1.7594 1.7594 2.7823 2.7823 4.4994 4.4994 4.5054 4.5054 5.5838 5.5838 6.7651 6.7651 6.9219 6.9219 7.1829 7.1829 7.2053 7.2053 9.6120 9.6120 k = 0.0690 0.0380-0.0000 ( 3711 PWs) bands (ev): -34.7207 -34.7207 -15.9804 -15.9804 -15.6148 -15.6148 -15.5874 -15.5874 -2.7521 -2.7521 1.6502 1.6502 2.9073 2.9073 4.4975 4.4975 4.5035 4.5035 5.5600 5.5600 6.8054 6.8054 6.9049 6.9049 7.1943 7.1943 7.2165 7.2165 9.6158 9.8765 k = 0.0862 0.0475-0.0000 ( 3739 PWs) bands (ev): -34.7208 -34.7208 -15.9805 -15.9805 -15.6150 -15.6150 -15.5875 -15.5875 -2.7428 -2.7428 1.5364 1.5364 3.0414 3.0414 4.4952 4.4952 4.5011 4.5011 5.5318 5.5318 6.8549 6.8549 6.8839 6.8839 7.2088 7.2088 7.2308 7.2308 9.6207 9.6207 k = 0.1034 0.0570-0.0000 ( 3751 PWs) bands (ev): -34.7208 -34.7208 -15.9806 -15.9806 -15.6150 -15.6150 -15.5875 -15.5875 -2.7316 -2.7316 1.4211 1.4211 3.1815 3.1815 4.4925 4.4925 4.4982 4.4982 5.5003 5.5003 6.8593 6.8593 6.9124 6.9124 7.2263 7.2263 7.2481 7.2481 9.6265 9.6266 k = 0.1207 0.0665-0.0000 ( 3747 PWs) bands (ev): -34.7208 -34.7208 -15.9806 -15.9806 -15.6151 -15.6151 -15.5875 -15.5875 -2.7184 -2.7184 1.3060 1.3060 3.3260 3.3260 4.4893 4.4893 4.4949 4.4949 5.4664 5.4664 6.8318 6.8318 6.9769 6.9769 7.2467 7.2467 7.2682 7.2682 9.6334 9.6334 k = 0.1379 0.0760-0.0000 ( 3755 PWs) bands (ev): -34.7208 -34.7208 -15.9806 -15.9806 -15.6151 -15.6151 -15.5876 -15.5876 -2.7034 -2.7034 1.1921 1.1921 3.4739 3.4739 4.4858 4.4858 4.4912 4.4912 5.4312 5.4312 6.8018 6.8018 7.0475 7.0475 7.2699 7.2699 7.2911 7.2911 9.6412 9.6412 k = 0.1552 0.0855-0.0000 ( 3763 PWs) bands (ev): -34.7208 -34.7208 -15.9807 -15.9807 -15.6152 -15.6152 -15.5876 -15.5876 -2.6866 -2.6866 1.0799 1.0799 3.6245 3.6245 4.4820 4.4820 4.4872 4.4872 5.3954 5.3954 6.7699 6.7699 7.1233 7.1233 7.2956 7.2956 7.3165 7.3165 9.6498 9.6498 k = 0.1724 0.0950-0.0000 ( 3775 PWs) bands (ev): -34.7208 -34.7208 -15.9808 -15.9808 -15.6153 -15.6153 -15.5876 -15.5876 -2.6681 -2.6681 0.9699 0.9699 3.7775 3.7775 4.4779 4.4779 4.4830 4.4830 5.3594 5.3594 6.7368 6.7368 7.2039 7.2039 7.3238 7.3238 7.3443 7.3443 9.6591 9.6591 k = 0.1897 0.1045-0.0000 ( 3771 PWs) bands (ev): -34.7208 -34.7208 -15.9808 -15.9808 -15.6153 -15.6153 -15.5876 -15.5876 -2.6481 -2.6481 0.8625 0.8625 3.9324 3.9324 4.4737 4.4737 4.4785 4.4785 5.3239 5.3239 6.7030 6.7030 7.2886 7.2886 7.3541 7.3541 7.3742 7.3742 9.6692 9.6692 k = 0.2069 0.1140-0.0000 ( 3783 PWs) bands (ev): -34.7208 -34.7208 -15.9808 -15.9808 -15.6154 -15.6154 -15.5876 -15.5876 -2.6266 -2.6266 0.7579 0.7579 4.0891 4.0891 4.4693 4.4693 4.4739 4.4739 5.2891 5.2891 6.6688 6.6688 7.3772 7.3772 7.3864 7.3864 7.4060 7.4060 9.6799 9.6799 k = 0.2241 0.1234-0.0000 ( 3787 PWs) bands (ev): -34.7208 -34.7208 -15.9809 -15.9809 -15.6155 -15.6155 -15.5876 -15.5876 -2.6037 -2.6037 0.6564 0.6564 4.2471 4.2471 4.4648 4.4648 4.4693 4.4693 5.2554 5.2554 6.6349 6.6349 7.4203 7.4203 7.4394 7.4394 7.4691 7.4691 9.6910 9.6910 k = 0.2414 0.1329-0.0000 ( 3775 PWs) bands (ev): -34.7208 -34.7208 -15.9809 -15.9809 -15.6155 -15.6155 -15.5876 -15.5876 -2.5798 -2.5798 0.5584 0.5584 4.4060 4.4060 4.4603 4.4603 4.4647 4.4647 5.2230 5.2230 6.6015 6.6015 7.4556 7.4556 7.4742 7.4742 7.5642 7.5642 9.7026 9.7026 k = 0.2586 0.1424-0.0000 ( 3771 PWs) bands (ev): -34.7208 -34.7208 -15.9809 -15.9809 -15.6156 -15.6156 -15.5876 -15.5876 -2.5549 -2.5549 0.4639 0.4639 4.4557 4.4557 4.4597 4.4597 4.5661 4.5661 5.1921 5.1921 6.5692 6.5692 7.4919 7.4919 7.5100 7.5100 7.6622 7.6622 9.7144 9.7144 k = 0.2759 0.1519-0.0000 ( 3771 PWs) bands (ev): -34.7208 -34.7208 -15.9810 -15.9810 -15.6156 -15.6156 -15.5876 -15.5876 -2.5293 -2.5293 0.3734 0.3734 4.4513 4.4513 4.4552 4.4552 4.7262 4.7262 5.1629 5.1629 6.5381 6.5381 7.5288 7.5288 7.5464 7.5464 7.7629 7.7629 9.7264 9.7264 k = 0.2931 0.1614-0.0000 ( 3755 PWs) bands (ev): -34.7208 -34.7208 -15.9809 -15.9809 -15.6156 -15.6156 -15.5876 -15.5876 -2.5032 -2.5032 0.2871 0.2871 4.4470 4.4470 4.4507 4.4507 4.8861 4.8861 5.1355 5.1355 6.5087 6.5087 7.5661 7.5661 7.5831 7.5831 7.8661 7.8661 9.7383 9.7383 k = 0.3103 0.1709-0.0000 ( 3755 PWs) bands (ev): -34.7208 -34.7208 -15.9810 -15.9810 -15.6157 -15.6157 -15.5876 -15.5876 -2.4769 -2.4769 0.2054 0.2054 4.4428 4.4428 4.4464 4.4464 5.0453 5.0453 5.1099 5.1099 6.4814 6.4814 7.6032 7.6032 7.6197 7.6197 7.9715 7.9715 9.7503 9.7874 k = 0.3276 0.1804-0.0000 ( 3755 PWs) bands (ev): -34.7208 -34.7208 -15.9810 -15.9810 -15.6158 -15.6158 -15.5876 -15.5876 -2.4508 -2.4508 0.1285 0.1285 4.4388 4.4388 4.4424 4.4424 5.0864 5.0864 5.2028 5.2028 6.4563 6.4563 7.6396 7.6396 7.6556 7.6556 8.0789 8.0789 9.6441 9.6441 k = 0.3448 0.1899-0.0000 ( 3763 PWs) bands (ev): -34.7208 -34.7208 -15.9811 -15.9811 -15.6158 -15.6158 -15.5876 -15.5876 -2.4251 -2.4251 0.0569 0.0569 4.4351 4.4351 4.4386 4.4386 5.0650 5.0650 5.3577 5.3577 6.4340 6.4340 7.6749 7.6749 7.6904 7.6904 8.1883 8.1883 9.4928 9.4928 k = 0.3621 0.1994-0.0000 ( 3763 PWs) bands (ev): -34.7208 -34.7208 -15.9811 -15.9811 -15.6159 -15.6159 -15.5876 -15.5876 -2.4004 -2.4004 -0.0089 -0.0089 4.4317 4.4317 4.4351 4.4351 5.0456 5.0456 5.5085 5.5085 6.4148 6.4148 7.7086 7.7086 7.7235 7.7235 8.2993 8.2993 9.3381 9.3381 k = 0.3793 0.2089-0.0000 ( 3759 PWs) bands (ev): -34.7208 -34.7208 -15.9811 -15.9811 -15.6159 -15.6159 -15.5876 -15.5876 -2.3770 -2.3770 -0.0687 -0.0687 4.4286 4.4286 4.4319 4.4319 5.0285 5.0285 5.6532 5.6532 6.3996 6.3996 7.7401 7.7401 7.7546 7.7546 8.4117 8.4117 9.1843 9.1843 k = 0.3966 0.2184-0.0000 ( 3767 PWs) bands (ev): -34.7208 -34.7208 -15.9812 -15.9812 -15.6160 -15.6160 -15.5876 -15.5876 -2.3554 -2.3554 -0.1218 -0.1218 4.4259 4.4259 4.4291 4.4291 5.0135 5.0135 5.7887 5.7887 6.3892 6.3892 7.7689 7.7689 7.7829 7.7829 8.5250 8.5250 9.0351 9.0351 k = 0.4138 0.2279-0.0000 ( 3770 PWs) bands (ev): -34.7208 -34.7208 -15.9812 -15.9812 -15.6160 -15.6160 -15.5876 -15.5876 -2.3361 -2.3361 -0.1679 -0.1679 4.4235 4.4235 4.4267 4.4267 5.0009 5.0009 5.9108 5.9108 6.3854 6.3854 7.7943 7.7943 7.8079 7.8079 8.6388 8.6388 8.8947 8.8947 k = 0.4310 0.2374-0.0000 ( 3770 PWs) bands (ev): -34.7208 -34.7208 -15.9812 -15.9812 -15.6160 -15.6160 -15.5877 -15.5877 -2.3195 -2.3195 -0.2063 -0.2063 4.4216 4.4216 4.4247 4.4247 4.9904 4.9904 6.0136 6.0136 6.3905 6.3905 7.8160 7.8160 7.8293 7.8293 8.7521 8.7521 8.7676 8.7676 k = 0.4483 0.2469-0.0000 ( 3778 PWs) bands (ev): -34.7208 -34.7208 -15.9812 -15.9812 -15.6161 -15.6161 -15.5877 -15.5877 -2.3060 -2.3060 -0.2368 -0.2368 4.4200 4.4200 4.4231 4.4231 4.9823 4.9823 6.0909 6.0909 6.4063 6.4063 7.8334 7.8334 7.8464 7.8464 8.6590 8.6590 8.8631 8.8631 k = 0.4655 0.2564-0.0000 ( 3786 PWs) bands (ev): -34.7208 -34.7208 -15.9813 -15.9813 -15.6161 -15.6161 -15.5877 -15.5877 -2.2961 -2.2961 -0.2589 -0.2589 4.4189 4.4189 4.4220 4.4220 4.9765 4.9765 6.1398 6.1398 6.4300 6.4300 7.8461 7.8461 7.8589 7.8589 8.5749 8.5749 8.9675 8.9675 k = 0.4828 0.2659-0.0000 ( 3790 PWs) bands (ev): -34.7208 -34.7208 -15.9813 -15.9813 -15.6162 -15.6162 -15.5877 -15.5877 -2.2900 -2.2900 -0.2722 -0.2722 4.4182 4.4182 4.4213 4.4213 4.9730 4.9730 6.1646 6.1646 6.4518 6.4518 7.8539 7.8539 7.8665 7.8665 8.5213 8.5213 9.0537 9.0537 k = 0.5000 0.2754-0.0000 ( 3790 PWs) bands (ev): -34.7208 -34.7208 -15.9813 -15.9813 -15.6162 -15.6162 -15.5877 -15.5877 -2.2880 -2.2880 -0.2767 -0.2767 4.4180 4.4180 4.4211 4.4211 4.9718 4.9718 6.1720 6.1720 6.4606 6.4606 7.8565 7.8565 7.8691 7.8691 8.5028 8.5028 9.0915 9.0915 k = 0.5000 0.2754-0.0000 ( 3790 PWs) bands (ev): -34.7208 -34.7208 -15.9813 -15.9813 -15.6162 -15.6162 -15.5877 -15.5877 -2.2880 -2.2880 -0.2767 -0.2767 4.4180 4.4180 4.4211 4.4211 4.9718 4.9718 6.1720 6.1720 6.4606 6.4606 7.8565 7.8565 7.8691 7.8691 8.5028 8.5028 9.0915 9.0915 k = 0.4932 0.2878 0.0142 ( 3788 PWs) bands (ev): -34.7208 -34.7208 -15.9813 -15.9813 -15.6162 -15.6162 -15.5877 -15.5877 -2.2866 -2.2866 -0.2756 -0.2756 4.3806 4.3806 4.4207 4.4207 5.0030 5.0030 6.1794 6.1794 6.4648 6.4648 7.8425 7.8425 7.8656 7.8656 8.5078 8.5078 9.1057 9.1057 k = 0.4863 0.3002 0.0284 ( 3784 PWs) bands (ev): -34.7208 -34.7208 -15.9813 -15.9813 -15.6162 -15.6162 -15.5878 -15.5878 -2.2825 -2.2825 -0.2721 -0.2721 4.2837 4.2837 4.4238 4.4238 5.0767 5.0767 6.2007 6.2007 6.4786 6.4786 7.7919 7.7919 7.8670 7.8670 8.5203 8.5203 9.1467 9.1467 k = 0.4795 0.3126 0.0425 ( 3784 PWs) bands (ev): -34.7208 -34.7208 -15.9814 -15.9814 -15.6162 -15.6162 -15.5879 -15.5879 -2.2757 -2.2757 -0.2663 -0.2663 4.1566 4.1566 4.4292 4.4292 5.1646 5.1646 6.2325 6.2325 6.5057 6.5057 7.7149 7.7149 7.8714 7.8714 8.5360 8.5360 9.2107 9.2107 k = 0.4726 0.3251 0.0567 ( 3788 PWs) bands (ev): -34.7208 -34.7208 -15.9815 -15.9815 -15.6162 -15.6162 -15.5881 -15.5881 -2.2661 -2.2661 -0.2583 -0.2583 4.0148 4.0148 4.4367 4.4367 5.2514 5.2514 6.2683 6.2683 6.5523 6.5523 7.6201 7.6201 7.8778 7.8778 8.5519 8.5519 9.2923 9.2923 k = 0.4658 0.3375 0.0709 ( 3788 PWs) bands (ev): -34.7207 -34.7207 -15.9816 -15.9816 -15.6163 -15.6163 -15.5883 -15.5883 -2.2538 -2.2538 -0.2481 -0.2481 3.8655 3.8655 4.4463 4.4463 5.3308 5.3308 6.3009 6.3009 6.6243 6.6243 7.5138 7.5138 7.8859 7.8859 8.5668 8.5668 9.3009 9.3009 k = 0.4590 0.3499 0.0851 ( 3786 PWs) bands (ev): -34.7207 -34.7207 -15.9817 -15.9817 -15.6163 -15.6163 -15.5885 -15.5885 -2.2388 -2.2388 -0.2358 -0.2358 3.7124 3.7124 4.4580 4.4580 5.4013 5.4013 6.3267 6.3267 6.7233 6.7233 7.3997 7.3997 7.8958 7.8958 8.5805 8.5805 9.2286 9.2286 k = 0.4521 0.3623 0.0993 ( 3798 PWs) bands (ev): -34.7207 -34.7207 -15.9819 -15.9819 -15.6165 -15.6165 -15.5889 -15.5889 -2.2211 -2.2211 -0.2214 -0.2214 3.5576 3.5576 4.4718 4.4718 5.4633 5.4633 6.3461 6.3461 6.8456 6.8456 7.2806 7.2806 7.9072 7.9072 8.5933 8.5933 9.1451 9.1451 k = 0.4453 0.3748 0.1134 ( 3786 PWs) bands (ev): -34.7207 -34.7207 -15.9820 -15.9820 -15.6165 -15.6165 -15.5892 -15.5892 -2.2006 -2.2006 -0.2050 -0.2050 3.4026 3.4026 4.4878 4.4878 5.5184 5.5184 6.3611 6.3611 6.9861 6.9861 7.1582 7.1582 7.9200 7.9200 8.6052 8.6052 9.0534 9.0534 k = 0.4384 0.3872 0.1276 ( 3787 PWs) bands (ev): -34.7206 -34.7206 -15.9822 -15.9822 -15.6166 -15.6166 -15.5895 -15.5895 -2.1774 -2.1774 -0.1869 -0.1869 3.2481 3.2481 4.5058 4.5058 5.5682 5.5682 6.3731 6.3731 7.0336 7.0336 7.1404 7.1404 7.9340 7.9340 8.6163 8.6163 8.9562 8.9562 k = 0.4316 0.3996 0.1418 ( 3787 PWs) bands (ev): -34.7206 -34.7206 -15.9824 -15.9824 -15.6167 -15.6167 -15.5899 -15.5899 -2.1515 -2.1515 -0.1671 -0.1671 3.0951 3.0951 4.5259 4.5259 5.6144 5.6144 6.3830 6.3830 6.9079 6.9079 7.3043 7.3043 7.9489 7.9489 8.6262 8.6262 8.8563 8.8563 k = 0.4247 0.4120 0.1560 ( 3783 PWs) bands (ev): -34.7205 -34.7205 -15.9826 -15.9826 -15.6169 -15.6169 -15.5903 -15.5903 -2.1229 -2.1229 -0.1458 -0.1458 2.9441 2.9441 4.5480 4.5480 5.6580 5.6580 6.3912 6.3912 6.7816 6.7816 7.4754 7.4754 7.9644 7.9644 8.6347 8.6347 8.7560 8.7560 k = 0.4179 0.4244 0.1702 ( 3791 PWs) bands (ev): -34.7205 -34.7205 -15.9828 -15.9828 -15.6170 -15.6170 -15.5907 -15.5907 -2.0916 -2.0916 -0.1234 -0.1234 2.7958 2.7958 4.5722 4.5722 5.6997 5.6997 6.3977 6.3977 6.6551 6.6551 7.6512 7.6512 7.9798 7.9798 8.6407 8.6407 8.6578 8.6578 k = 0.4111 0.4369 0.1844 ( 3783 PWs) bands (ev): -34.7205 -34.7205 -15.9830 -15.9830 -15.6172 -15.6172 -15.5911 -15.5911 -2.0576 -2.0576 -0.1001 -0.1001 2.6506 2.6506 4.5983 4.5983 5.7400 5.7400 6.4027 6.4027 6.5289 6.5289 7.8300 7.8300 7.9944 7.9944 8.5614 8.5614 8.6454 8.6454 k = 0.4042 0.4493 0.1985 ( 3791 PWs) bands (ev): -34.7204 -34.7204 -15.9833 -15.9833 -15.6174 -15.6174 -15.5916 -15.5916 -2.0208 -2.0208 -0.0763 -0.0763 2.5092 2.5092 4.6265 4.6265 5.7788 5.7788 6.4008 6.4008 6.4084 6.4084 8.0063 8.0063 8.0107 8.0107 8.4708 8.4708 8.6456 8.6456 k = 0.3974 0.4617 0.2127 ( 3791 PWs) bands (ev): -34.7204 -34.7204 -15.9836 -15.9836 -15.6176 -15.6176 -15.5920 -15.5920 -1.9814 -1.9814 -0.0525 -0.0525 2.3721 2.3721 4.6566 4.6566 5.8157 5.8157 6.2779 6.2779 6.4083 6.4083 8.0159 8.0159 8.1888 8.1888 8.3873 8.3873 8.6414 8.6414 k = 0.3905 0.4741 0.2269 ( 3779 PWs) bands (ev): -34.7203 -34.7203 -15.9838 -15.9838 -15.6178 -15.6178 -15.5924 -15.5924 -1.9393 -1.9393 -0.0294 -0.0294 2.2402 2.2402 4.6887 4.6887 5.8498 5.8498 6.1538 6.1538 6.4095 6.4095 8.0187 8.0187 8.3002 8.3002 8.3773 8.3773 8.6318 8.6318 k = 0.3837 0.4865 0.2411 ( 3773 PWs) bands (ev): -34.7203 -34.7203 -15.9841 -15.9841 -15.6181 -15.6181 -15.5928 -15.5928 -1.8945 -1.8945 -0.0076 -0.0076 2.1143 2.1143 4.7227 4.7227 5.8797 5.8797 6.0308 6.0308 6.4108 6.4108 8.0119 8.0119 8.2367 8.2367 8.5479 8.5479 8.6160 8.6160 k = 0.3769 0.4990 0.2553 ( 3777 PWs) bands (ev): -34.7202 -34.7202 -15.9844 -15.9844 -15.6183 -15.6183 -15.5932 -15.5932 -1.8470 -1.8470 0.0118 0.0118 1.9954 1.9954 4.7585 4.7585 5.9031 5.9031 5.9091 5.9091 6.4140 6.4140 7.9914 7.9914 8.1779 8.1779 8.5932 8.5932 8.7194 8.7194 k = 0.3700 0.5114 0.2694 ( 3767 PWs) bands (ev): -34.7202 -34.7202 -15.9847 -15.9847 -15.6186 -15.6186 -15.5935 -15.5935 -1.7968 -1.7968 0.0277 0.0277 1.8847 1.8847 4.7961 4.7961 5.7886 5.7886 5.9174 5.9174 6.4215 6.4215 7.9537 7.9537 8.1290 8.1290 8.5637 8.5637 8.7075 8.7076 k = 0.3632 0.5238 0.2836 ( 3767 PWs) bands (ev): -34.7201 -34.7201 -15.9849 -15.9849 -15.6189 -15.6189 -15.5938 -15.5938 -1.7440 -1.7440 0.0387 0.0387 1.7836 1.7836 4.8355 4.8355 5.6697 5.6697 5.9196 5.9196 6.4359 6.4359 7.8972 7.8972 8.0906 8.0906 8.5275 8.5275 8.6732 8.6732 k = 0.3563 0.5362 0.2978 ( 3767 PWs) bands (ev): -34.7201 -34.7201 -15.9852 -15.9852 -15.6192 -15.6192 -15.5942 -15.5942 -1.6885 -1.6885 0.0432 0.0432 1.6937 1.6937 4.8767 4.8767 5.5522 5.5522 5.9080 5.9080 6.4592 6.4592 7.8235 7.8235 8.0632 8.0632 8.4852 8.4852 8.6598 8.6598 k = 0.3495 0.5487 0.3120 ( 3763 PWs) bands (ev): -34.7200 -34.7200 -15.9855 -15.9855 -15.6196 -15.6196 -15.5945 -15.5945 -1.6304 -1.6304 0.0397 0.0397 1.6167 1.6167 4.9195 4.9195 5.4364 5.4364 5.8821 5.8821 6.4920 6.4920 7.7364 7.7364 8.0464 8.0464 8.4376 8.4376 8.6599 8.6642 k = 0.3426 0.5611 0.3262 ( 3767 PWs) bands (ev): -34.7200 -34.7200 -15.9858 -15.9858 -15.6199 -15.6199 -15.5947 -15.5947 -1.5696 -1.5696 0.0264 0.0264 1.5542 1.5542 4.9639 4.9639 5.3223 5.3223 5.8431 5.8431 6.5339 6.5339 7.6400 7.6400 8.0400 8.0400 8.3857 8.3857 8.6293 8.6294 k = 0.3358 0.5735 0.3403 ( 3759 PWs) bands (ev): -34.7199 -34.7199 -15.9860 -15.9860 -15.6202 -15.6202 -15.5950 -15.5950 -1.5062 -1.5062 0.0022 0.0022 1.5074 1.5074 5.0099 5.0099 5.2101 5.2101 5.7929 5.7929 6.5837 6.5837 7.5376 7.5376 8.0434 8.0434 8.3302 8.3302 8.6017 8.6018 k = 0.3290 0.5859 0.3545 ( 3751 PWs) bands (ev): -34.7199 -34.7199 -15.9863 -15.9863 -15.6205 -15.6205 -15.5952 -15.5952 -1.4402 -1.4402 -0.0336 -0.0336 1.4769 1.4769 5.0571 5.0571 5.0999 5.0999 5.7335 5.7335 6.6400 6.6400 7.4317 7.4317 8.0559 8.0559 8.2720 8.2720 8.5774 8.5775 k = 0.3221 0.5983 0.3687 ( 3757 PWs) bands (ev): -34.7199 -34.7199 -15.9865 -15.9865 -15.6209 -15.6209 -15.5954 -15.5954 -1.3716 -1.3716 -0.0808 -0.0808 1.4625 1.4625 4.9907 4.9907 5.1066 5.1066 5.6670 5.6670 6.7018 6.7018 7.3240 7.3240 8.0766 8.0766 8.2118 8.2118 8.5565 8.5565 k = 0.3153 0.6108 0.3829 ( 3751 PWs) bands (ev): -34.7198 -34.7198 -15.9867 -15.9867 -15.6211 -15.6211 -15.5955 -15.5955 -1.3004 -1.3004 -0.1385 -0.1385 1.4633 1.4633 4.8842 4.8842 5.1568 5.1568 5.5949 5.5949 6.7681 6.7681 7.2155 7.2155 8.1047 8.1047 8.1503 8.1503 8.5390 8.5390 k = 0.3084 0.6232 0.3971 ( 3755 PWs) bands (ev): -34.7198 -34.7198 -15.9869 -15.9869 -15.6215 -15.6215 -15.5957 -15.5957 -1.2267 -1.2267 -0.2053 -0.2053 1.4779 1.4779 4.7796 4.7796 5.2084 5.2084 5.5188 5.5188 6.8383 6.8383 7.1073 7.1073 8.0872 8.0872 8.1403 8.1403 8.5251 8.5251 k = 0.3016 0.6356 0.4113 ( 3755 PWs) bands (ev): -34.7198 -34.7198 -15.9871 -15.9871 -15.6217 -15.6217 -15.5958 -15.5958 -1.1504 -1.1504 -0.2797 -0.2797 1.5045 1.5045 4.6771 4.6771 5.2611 5.2611 5.4397 5.4397 6.9120 6.9120 6.9997 6.9997 8.0242 8.0242 8.1812 8.1812 8.5147 8.5147 k = 0.2948 0.6480 0.4254 ( 3755 PWs) bands (ev): -34.7197 -34.7197 -15.9873 -15.9873 -15.6220 -15.6220 -15.5959 -15.5959 -1.0716 -1.0716 -0.3599 -0.3599 1.5416 1.5416 4.5767 4.5767 5.3146 5.3146 5.3591 5.3591 6.8931 6.8931 6.9888 6.9888 7.9609 7.9609 8.2278 8.2278 8.5080 8.5080 k = 0.2879 0.6605 0.4396 ( 3759 PWs) bands (ev): -34.7197 -34.7197 -15.9875 -15.9875 -15.6222 -15.6222 -15.5960 -15.5960 -0.9903 -0.9903 -0.4446 -0.4446 1.5874 1.5874 4.4785 4.4785 5.2765 5.2765 5.3701 5.3701 6.7881 6.7881 7.0682 7.0682 7.8976 7.8976 8.2791 8.2791 8.5051 8.5051 k = 0.2879 0.6605 0.4396 ( 3759 PWs) bands (ev): -34.7197 -34.7197 -15.9875 -15.9875 -15.6222 -15.6222 -15.5960 -15.5960 -0.9903 -0.9903 -0.4446 -0.4446 1.5874 1.5874 4.4785 4.4785 5.2765 5.2765 5.3701 5.3701 6.7881 6.7881 7.0682 7.0682 7.8976 7.8976 8.2791 8.2791 8.5051 8.5051 k = 0.2699 0.6562 0.4445 ( 3762 PWs) bands (ev): -34.7197 -34.7197 -15.9875 -15.9875 -15.6223 -15.6223 -15.5960 -15.5960 -0.9633 -0.9633 -0.4731 -0.4731 1.6078 1.6078 4.4300 4.4300 5.2639 5.2639 5.3897 5.3897 6.7513 6.7513 7.0967 7.0967 7.8673 7.8673 8.2968 8.2968 8.4983 8.4983 k = 0.2519 0.6518 0.4494 ( 3757 PWs) bands (ev): -34.7197 -34.7197 -15.9875 -15.9875 -15.6223 -15.6223 -15.5961 -15.5961 -0.9398 -0.9398 -0.4986 -0.4986 1.6344 1.6344 4.3552 4.3552 5.2797 5.2797 5.4101 5.4101 6.7134 6.7134 7.1257 7.1257 7.8246 7.8246 8.3086 8.3086 8.4804 8.4804 k = 0.2339 0.6475 0.4544 ( 3757 PWs) bands (ev): -34.7197 -34.7197 -15.9876 -15.9876 -15.6224 -15.6224 -15.5961 -15.5961 -0.9199 -0.9199 -0.5211 -0.5211 1.6673 1.6673 4.2612 4.2612 5.3171 5.3171 5.4313 5.4313 6.6749 6.6749 7.1545 7.1545 7.7745 7.7745 8.3118 8.3118 8.4552 8.4552 k = 0.2159 0.6432 0.4593 ( 3757 PWs) bands (ev): -34.7197 -34.7197 -15.9876 -15.9876 -15.6224 -15.6224 -15.5961 -15.5961 -0.9037 -0.9037 -0.5404 -0.5404 1.7062 1.7062 4.1549 4.1549 5.3694 5.3694 5.4531 5.4531 6.6363 6.6363 7.1819 7.1819 7.7208 7.7208 8.3057 8.3057 8.4259 8.4259 k = 0.1979 0.6389 0.4642 ( 3759 PWs) bands (ev): -34.7197 -34.7197 -15.9877 -15.9877 -15.6225 -15.6225 -15.5961 -15.5961 -0.8911 -0.8911 -0.5566 -0.5566 1.7512 1.7512 4.0414 4.0414 5.4317 5.4317 5.4755 5.4755 6.5980 6.5980 7.2054 7.2054 7.6671 7.6671 8.2914 8.2914 8.3951 8.3951 k = 0.1799 0.6346 0.4691 ( 3757 PWs) bands (ev): -34.7197 -34.7197 -15.9877 -15.9877 -15.6225 -15.6225 -15.5961 -15.5961 -0.8819 -0.8819 -0.5697 -0.5697 1.8018 1.8018 3.9242 3.9242 5.4949 5.4949 5.5037 5.5037 6.5603 6.5603 7.2211 7.2211 7.6186 7.6186 8.2703 8.2703 8.3644 8.3644 k = 0.1620 0.6303 0.4740 ( 3763 PWs) bands (ev): -34.7197 -34.7197 -15.9877 -15.9877 -15.6226 -15.6226 -15.5962 -15.5962 -0.8758 -0.8758 -0.5800 -0.5800 1.8577 1.8577 3.8057 3.8057 5.5197 5.5197 5.5748 5.5748 6.5236 6.5236 7.2229 7.2229 7.5822 7.5822 8.2438 8.2438 8.3348 8.3348 k = 0.1440 0.6260 0.4789 ( 3768 PWs) bands (ev): -34.7197 -34.7197 -15.9878 -15.9878 -15.6226 -15.6226 -15.5962 -15.5962 -0.8724 -0.8724 -0.5877 -0.5877 1.9184 1.9184 3.6875 3.6875 5.5420 5.5420 5.6507 5.6507 6.4885 6.4885 7.2048 7.2048 7.5646 7.5646 8.2131 8.2131 8.3073 8.3073 k = 0.1260 0.6217 0.4838 ( 3766 PWs) bands (ev): -34.7197 -34.7197 -15.9878 -15.9878 -15.6226 -15.6226 -15.5962 -15.5962 -0.8711 -0.8711 -0.5933 -0.5933 1.9833 1.9833 3.5710 3.5710 5.5636 5.5636 5.7279 5.7279 6.4553 6.4553 7.1662 7.1662 7.5674 7.5674 8.1793 8.1793 8.2822 8.2822 k = 0.1080 0.6174 0.4887 ( 3764 PWs) bands (ev): -34.7197 -34.7197 -15.9878 -15.9878 -15.6227 -15.6227 -15.5962 -15.5962 -0.8713 -0.8713 -0.5972 -0.5972 2.0514 2.0514 3.4578 3.4578 5.5840 5.5840 5.8050 5.8050 6.4247 6.4247 7.1127 7.1127 7.5857 7.5857 8.1433 8.1433 8.2599 8.2599 k = 0.0900 0.6131 0.4936 ( 3755 PWs) bands (ev): -34.7197 -34.7197 -15.9878 -15.9878 -15.6227 -15.6227 -15.5962 -15.5962 -0.8724 -0.8724 -0.5999 -0.5999 2.1216 2.1216 3.3492 3.3492 5.6028 5.6028 5.8801 5.8801 6.3971 6.3971 7.0514 7.0514 7.6135 7.6135 8.1061 8.1061 8.2407 8.2407 k = 0.0720 0.6088 0.4986 ( 3756 PWs) bands (ev): -34.7196 -34.7196 -15.9878 -15.9878 -15.6227 -15.6227 -15.5962 -15.5962 -0.8740 -0.8740 -0.6016 -0.6016 2.1918 2.1918 3.2474 3.2474 5.6195 5.6195 5.9513 5.9513 6.3732 6.3732 6.9886 6.9886 7.6461 7.6461 8.0686 8.0686 8.2248 8.2248 k = 0.0540 0.6045 0.5035 ( 3762 PWs) bands (ev): -34.7197 -34.7197 -15.9878 -15.9878 -15.6227 -15.6227 -15.5962 -15.5962 -0.8756 -0.8756 -0.6027 -0.6027 2.2588 2.2588 3.1558 3.1558 5.6334 5.6334 6.0152 6.0152 6.3537 6.3537 6.9294 6.9294 7.6798 7.6798 8.0325 8.0325 8.2123 8.2123 k = 0.0360 0.6002 0.5084 ( 3762 PWs) bands (ev): -34.7197 -34.7197 -15.9878 -15.9878 -15.6227 -15.6227 -15.5962 -15.5962 -0.8769 -0.8769 -0.6034 -0.6034 2.3174 2.3174 3.0796 3.0796 5.6439 5.6439 6.0676 6.0676 6.3392 6.3392 6.8797 6.8797 7.7110 7.7110 8.0002 8.0002 8.2033 8.2033 k = 0.0180 0.5959 0.5133 ( 3764 PWs) bands (ev): -34.7197 -34.7197 -15.9878 -15.9878 -15.6227 -15.6227 -15.5962 -15.5962 -0.8779 -0.8779 -0.6037 -0.6037 2.3593 2.3593 3.0271 3.0271 5.6504 5.6504 6.1029 6.1029 6.3302 6.3302 6.8459 6.8459 7.7346 7.7346 7.9762 7.9762 8.1978 8.1978 k = 0.0000 0.5916 0.5182 ( 3750 PWs) bands (ev): -34.7196 -34.7196 -15.9878 -15.9878 -15.6227 -15.6227 -15.5962 -15.5962 -0.8782 -0.8782 -0.6038 -0.6038 2.3749 2.3749 3.0080 3.0080 5.6527 5.6527 6.1154 6.1154 6.3272 6.3272 6.8337 6.8337 7.7437 7.7437 7.9670 7.9670 8.1960 8.1960 k = 0.0000 0.5916 0.5182 ( 3750 PWs) bands (ev): -34.7196 -34.7196 -15.9878 -15.9878 -15.6227 -15.6227 -15.5962 -15.5962 -0.8782 -0.8782 -0.6038 -0.6038 2.3749 2.3749 3.0080 3.0080 5.6527 5.6527 6.1154 6.1154 6.3272 6.3272 6.8337 6.8337 7.7437 7.7437 7.9670 7.9670 8.1960 8.1960 k = 0.0068 0.5793 0.5322 ( 3760 PWs) bands (ev): -34.7196 -34.7196 -15.9878 -15.9878 -15.6227 -15.6227 -15.5962 -15.5962 -0.8769 -0.8769 -0.6024 -0.6024 2.3752 2.3752 3.0089 3.0089 5.6380 5.6380 6.1145 6.1145 6.2986 6.2986 6.8476 6.8476 7.7586 7.7586 7.9854 7.9854 8.1975 8.1975 k = 0.0135 0.5671 0.5462 ( 3762 PWs) bands (ev): -34.7196 -34.7196 -15.9879 -15.9879 -15.6227 -15.6227 -15.5963 -15.5963 -0.8732 -0.8732 -0.5982 -0.5982 2.3759 2.3759 3.0117 3.0117 5.5956 5.5956 6.1108 6.1108 6.2228 6.2228 6.8810 6.8810 7.8020 7.8020 8.0392 8.0392 8.2019 8.2019 k = 0.0203 0.5548 0.5602 ( 3764 PWs) bands (ev): -34.7196 -34.7196 -15.9879 -15.9879 -15.6227 -15.6227 -15.5965 -15.5965 -0.8670 -0.8670 -0.5913 -0.5913 2.3770 2.3770 3.0162 3.0162 5.5300 5.5300 6.1000 6.1000 6.1199 6.1199 6.9205 6.9205 7.8702 7.8702 8.1246 8.1247 8.2101 8.2101 k = 0.0270 0.5425 0.5742 ( 3762 PWs) bands (ev): -34.7196 -34.7196 -15.9880 -15.9880 -15.6226 -15.6226 -15.5967 -15.5967 -0.8584 -0.8584 -0.5816 -0.5816 2.3785 2.3785 3.0225 3.0225 5.4463 5.4463 5.9912 5.9912 6.0923 6.0923 6.9587 6.9587 7.9570 7.9570 8.2241 8.2241 8.2364 8.2364 k = 0.0338 0.5303 0.5882 ( 3760 PWs) bands (ev): -34.7196 -34.7196 -15.9880 -15.9880 -15.6226 -15.6226 -15.5970 -15.5970 -0.8472 -0.8472 -0.5691 -0.5691 2.3802 2.3802 3.0304 3.0304 5.3493 5.3493 5.8570 5.8570 6.0743 6.0743 6.9939 6.9939 8.0518 8.0518 8.2504 8.2504 8.3689 8.3689 k = 0.0405 0.5180 0.6022 ( 3758 PWs) bands (ev): -34.7196 -34.7196 -15.9881 -15.9881 -15.6225 -15.6225 -15.5974 -15.5974 -0.8336 -0.8336 -0.5539 -0.5539 2.3821 2.3821 3.0397 3.0397 5.2430 5.2430 5.7168 5.7168 6.0510 6.0510 7.0261 7.0261 8.1327 8.1327 8.3067 8.3067 8.5175 8.5175 k = 0.0473 0.5057 0.6163 ( 3760 PWs) bands (ev): -34.7196 -34.7196 -15.9883 -15.9883 -15.6224 -15.6224 -15.5978 -15.5978 -0.8176 -0.8176 -0.5358 -0.5358 2.3839 2.3839 3.0503 3.0503 5.1306 5.1306 5.5734 5.5734 6.0225 6.0225 7.0564 7.0564 8.1803 8.1803 8.4089 8.4089 8.6780 8.6780 k = 0.0541 0.4935 0.6303 ( 3764 PWs) bands (ev): -34.7195 -34.7195 -15.9884 -15.9884 -15.6223 -15.6223 -15.5982 -15.5982 -0.7991 -0.7991 -0.5151 -0.5151 2.3854 2.3854 3.0618 3.0618 5.0144 5.0144 5.4291 5.4291 5.9891 5.9891 7.0855 7.0855 8.2078 8.2078 8.5408 8.5408 8.8474 8.8474 k = 0.0608 0.4812 0.6443 ( 3762 PWs) bands (ev): -34.7195 -34.7195 -15.9885 -15.9885 -15.6222 -15.6222 -15.5988 -15.5988 -0.7781 -0.7781 -0.4915 -0.4915 2.3864 2.3864 3.0738 3.0738 4.8966 4.8966 5.2854 5.2854 5.9512 5.9512 7.1140 7.1140 8.2286 8.2286 8.6859 8.6859 9.0225 9.0225 k = 0.0676 0.4689 0.6583 ( 3770 PWs) bands (ev): -34.7195 -34.7195 -15.9887 -15.9887 -15.6221 -15.6221 -15.5993 -15.5993 -0.7548 -0.7548 -0.4652 -0.4652 2.3866 2.3866 3.0859 3.0859 4.7788 4.7788 5.1437 5.1437 5.9093 5.9093 7.1423 7.1423 8.2475 8.2475 8.8364 8.8364 9.1942 9.1942 k = 0.0743 0.4567 0.6723 ( 3766 PWs) bands (ev): -34.7194 -34.7194 -15.9889 -15.9889 -15.6220 -15.6220 -15.5999 -15.5999 -0.7290 -0.7290 -0.4362 -0.4362 2.3855 2.3855 3.0975 3.0975 4.6622 4.6622 5.0050 5.0050 5.8636 5.8636 7.1706 7.1706 8.2661 8.2661 8.9870 8.9870 9.2067 9.2067 k = 0.0811 0.4444 0.6863 ( 3768 PWs) bands (ev): -34.7194 -34.7194 -15.9891 -15.9891 -15.6219 -15.6219 -15.6006 -15.6006 -0.7008 -0.7008 -0.4044 -0.4044 2.3827 2.3827 3.1077 3.1077 4.5483 4.5483 4.8708 4.8708 5.8146 5.8146 7.1985 7.1985 8.2852 8.2852 9.0986 9.0986 9.1323 9.1323 k = 0.0878 0.4321 0.7003 ( 3768 PWs) bands (ev): -34.7194 -34.7194 -15.9893 -15.9893 -15.6218 -15.6218 -15.6012 -15.6012 -0.6702 -0.6702 -0.3699 -0.3699 2.3777 2.3777 3.1154 3.1154 4.4381 4.4381 4.7423 4.7423 5.7626 5.7626 7.2257 7.2257 8.3049 8.3049 8.9856 8.9856 9.2650 9.2650 k = 0.0946 0.4199 0.7143 ( 3766 PWs) bands (ev): -34.7193 -34.7193 -15.9895 -15.9895 -15.6216 -15.6216 -15.6019 -15.6019 -0.6373 -0.6373 -0.3326 -0.3326 2.3698 2.3698 3.1192 3.1192 4.3327 4.3327 4.6212 4.6212 5.7080 5.7080 7.2516 7.2516 8.3253 8.3253 8.8738 8.8738 9.3763 9.3763 k = 0.1014 0.4076 0.7283 ( 3766 PWs) bands (ev): -34.7193 -34.7193 -15.9897 -15.9897 -15.6215 -15.6215 -15.6026 -15.6026 -0.6020 -0.6020 -0.2926 -0.2926 2.3584 2.3584 3.1175 3.1175 4.2331 4.2331 4.5094 4.5094 5.6510 5.6510 7.2752 7.2752 8.3464 8.3464 8.7658 8.7658 9.4579 9.4579 k = 0.1081 0.3953 0.7423 ( 3768 PWs) bands (ev): -34.7192 -34.7192 -15.9899 -15.9899 -15.6214 -15.6214 -15.6034 -15.6034 -0.5644 -0.5644 -0.2499 -0.2499 2.3427 2.3427 3.1081 3.1081 4.1404 4.1404 4.4090 4.4090 5.5921 5.5921 7.2950 7.2950 8.3683 8.3683 8.6639 8.6639 9.5076 9.5076 k = 0.1149 0.3831 0.7563 ( 3764 PWs) bands (ev): -34.7192 -34.7192 -15.9902 -15.9902 -15.6213 -15.6213 -15.6041 -15.6041 -0.5245 -0.5245 -0.2045 -0.2045 2.3219 2.3219 3.0888 3.0888 4.0557 4.0557 4.3223 4.3223 5.5314 5.5314 7.3093 7.3093 8.3909 8.3909 8.5704 8.5704 9.5305 9.5305 k = 0.1216 0.3708 0.7703 ( 3768 PWs) bands (ev): -34.7191 -34.7191 -15.9904 -15.9904 -15.6211 -15.6211 -15.6048 -15.6048 -0.4824 -0.4824 -0.1564 -0.1564 2.2954 2.2954 3.0574 3.0574 3.9797 3.9797 4.2514 4.2514 5.4694 5.4694 7.3158 7.3158 8.4141 8.4141 8.4882 8.4882 9.5343 9.5343 k = 0.1284 0.3585 0.7843 ( 3766 PWs) bands (ev): -34.7191 -34.7191 -15.9906 -15.9906 -15.6210 -15.6210 -15.6056 -15.6056 -0.4381 -0.4381 -0.1057 -0.1057 2.2626 2.2626 3.0127 3.0127 3.9132 3.9132 4.1977 4.1977 5.4064 5.4064 7.3122 7.3122 8.4198 8.4198 8.4381 8.4381 9.5260 9.5260 k = 0.1351 0.3462 0.7983 ( 3770 PWs) bands (ev): -34.7190 -34.7190 -15.9909 -15.9909 -15.6209 -15.6209 -15.6063 -15.6063 -0.3916 -0.3916 -0.0522 -0.0522 2.2231 2.2231 2.9543 2.9543 3.8568 3.8568 4.1614 4.1614 5.3425 5.3425 7.2961 7.2961 8.3683 8.3683 8.4622 8.4622 9.5100 9.5100 k = 0.1419 0.3340 0.8123 ( 3768 PWs) bands (ev): -34.7190 -34.7190 -15.9911 -15.9911 -15.6208 -15.6208 -15.6070 -15.6070 -0.3431 -0.3431 0.0039 0.0039 2.1767 2.1767 2.8831 2.8831 3.8106 3.8106 4.1414 4.1414 5.2781 5.2781 7.2662 7.2662 8.3347 8.3347 8.4869 8.4869 9.4893 9.4893 k = 0.1486 0.3217 0.8263 ( 3776 PWs) bands (ev): -34.7190 -34.7190 -15.9914 -15.9914 -15.6207 -15.6207 -15.6077 -15.6077 -0.2925 -0.2925 0.0627 0.0627 2.1236 2.1236 2.8009 2.8009 3.7747 3.7747 4.1360 4.1360 5.2135 5.2135 7.2227 7.2227 8.3192 8.3192 8.5119 8.5119 9.4656 9.4656 k = 0.1554 0.3094 0.8403 ( 3780 PWs) bands (ev): -34.7189 -34.7189 -15.9916 -15.9916 -15.6206 -15.6206 -15.6084 -15.6084 -0.2400 -0.2400 0.1241 0.1241 2.0644 2.0644 2.7099 2.7099 3.7484 3.7484 4.1425 4.1425 5.1490 5.1490 7.1673 7.1673 8.3204 8.3204 8.5371 8.5371 9.4402 9.4402 k = 0.1622 0.2972 0.8543 ( 3784 PWs) bands (ev): -34.7189 -34.7189 -15.9919 -15.9919 -15.6206 -15.6206 -15.6090 -15.6090 -0.1857 -0.1857 0.1881 0.1881 1.9997 1.9997 2.6124 2.6124 3.7313 3.7313 4.1587 4.1587 5.0848 5.0848 7.1024 7.1024 8.3358 8.3358 8.5624 8.5624 9.4139 9.4139 k = 0.1689 0.2849 0.8684 ( 3784 PWs) bands (ev): -34.7188 -34.7188 -15.9921 -15.9921 -15.6205 -15.6205 -15.6096 -15.6096 -0.1297 -0.1297 0.2547 0.2547 1.9305 1.9305 2.5102 2.5102 3.7225 3.7225 4.1822 4.1822 5.0212 5.0212 7.0310 7.0310 8.3626 8.3626 8.5876 8.5876 9.3871 9.3871 k = 0.1757 0.2726 0.8824 ( 3788 PWs) bands (ev): -34.7188 -34.7188 -15.9923 -15.9923 -15.6205 -15.6205 -15.6101 -15.6101 -0.0723 -0.0723 0.3239 0.3239 1.8576 1.8576 2.4049 2.4049 3.7210 3.7210 4.2113 4.2113 4.9587 4.9587 6.9558 6.9558 8.3980 8.3980 8.6127 8.6127 9.3604 9.3604 k = 0.1824 0.2604 0.8964 ( 3786 PWs) bands (ev): -34.7188 -34.7188 -15.9925 -15.9925 -15.6204 -15.6204 -15.6106 -15.6106 -0.0136 -0.0136 0.3956 0.3956 1.7823 1.7823 2.2977 2.2977 3.7258 3.7258 4.2442 4.2442 4.8974 4.8974 6.8793 6.8793 8.4398 8.4398 8.6374 8.6374 9.3341 9.3341 k = 0.1892 0.2481 0.9104 ( 3788 PWs) bands (ev): -34.7187 -34.7187 -15.9927 -15.9927 -15.6204 -15.6204 -15.6111 -15.6111 0.0461 0.0461 0.4699 0.4699 1.7054 1.7054 2.1896 2.1896 3.7360 3.7360 4.2796 4.2796 4.8379 4.8379 6.8034 6.8034 8.4857 8.4857 8.6616 8.6616 9.3085 9.3085 k = 0.1959 0.2358 0.9244 ( 3782 PWs) bands (ev): -34.7187 -34.7187 -15.9928 -15.9928 -15.6204 -15.6204 -15.6114 -15.6114 0.1062 0.1062 0.5466 0.5466 1.6283 1.6283 2.0813 2.0813 3.7504 3.7504 4.3160 4.3160 4.7807 4.7807 6.7299 6.7299 8.5341 8.5341 8.6850 8.6850 9.2838 9.2838 k = 0.2027 0.2236 0.9384 ( 3792 PWs) bands (ev): -34.7187 -34.7187 -15.9930 -15.9930 -15.6204 -15.6204 -15.6118 -15.6118 0.1663 0.1663 0.6258 0.6258 1.5519 1.5519 1.9733 1.9733 3.7681 3.7681 4.3523 4.3523 4.7262 4.7262 6.6604 6.6604 8.5831 8.5831 8.7074 8.7074 9.2603 9.2603 k = 0.2095 0.2113 0.9524 ( 3794 PWs) bands (ev): -34.7187 -34.7187 -15.9931 -15.9931 -15.6204 -15.6204 -15.6121 -15.6121 0.2255 0.2255 0.7074 0.7074 1.4777 1.4777 1.8662 1.8662 3.7879 3.7879 4.3873 4.3873 4.6752 4.6752 6.5964 6.5964 8.6310 8.6310 8.7285 8.7285 9.2384 9.2384 k = 0.2162 0.1990 0.9664 ( 3794 PWs) bands (ev): -34.7186 -34.7186 -15.9933 -15.9933 -15.6205 -15.6205 -15.6123 -15.6123 0.2827 0.2827 0.7913 0.7913 1.4071 1.4071 1.7602 1.7602 3.8086 3.8086 4.4197 4.4197 4.6286 4.6286 6.5392 6.5392 8.6761 8.6761 8.7478 8.7478 9.2185 9.2185 k = 0.2230 0.1868 0.9804 ( 3796 PWs) bands (ev): -34.7186 -34.7186 -15.9934 -15.9934 -15.6205 -15.6205 -15.6125 -15.6125 0.3362 0.3362 0.8774 0.8774 1.3423 1.3423 1.6558 1.6558 3.8289 3.8289 4.4483 4.4483 4.5874 4.5874 6.4901 6.4901 8.7165 8.7165 8.7650 8.7650 9.2009 9.2009 k = 0.2297 0.1745 0.9944 ( 3800 PWs) bands (ev): -34.7186 -34.7186 -15.9934 -15.9934 -15.6205 -15.6205 -15.6127 -15.6127 0.3836 0.3836 0.9654 0.9654 1.2859 1.2859 1.5534 1.5534 3.8473 3.8473 4.4720 4.4720 4.5531 4.5531 6.4504 6.4504 8.7504 8.7504 8.7794 8.7794 9.1864 9.1864 k = 0.2365 0.1622 1.0084 ( 3794 PWs) bands (ev): -34.7186 -34.7186 -15.9935 -15.9935 -15.6205 -15.6205 -15.6128 -15.6128 0.4217 0.4217 1.0548 1.0548 1.2411 1.2411 1.4537 1.4537 3.8621 3.8621 4.4897 4.4897 4.5271 4.5271 6.4211 6.4211 8.7758 8.7758 8.7908 8.7908 9.1753 9.1753 k = 0.2432 0.1500 1.0224 ( 3792 PWs) bands (ev): -34.7186 -34.7186 -15.9935 -15.9935 -15.6205 -15.6205 -15.6128 -15.6128 0.4469 0.4469 1.1429 1.1429 1.2119 1.2119 1.3593 1.3593 3.8718 3.8718 4.5001 4.5001 4.5113 4.5113 6.4032 6.4032 8.7906 8.7906 8.7990 8.7990 9.1684 9.1684 k = 0.2500 0.1377 1.0364 ( 3776 PWs) bands (ev): -34.7186 -34.7186 -15.9935 -15.9935 -15.6205 -15.6205 -15.6128 -15.6128 0.4557 0.4557 1.2006 1.2006 1.2028 1.2028 1.2985 1.2985 3.8752 3.8752 4.5017 4.5017 4.5078 4.5078 6.3972 6.3972 8.7949 8.7949 8.8026 8.8026 9.1661 9.1661 k = 0.2500 0.1377 1.0364 ( 3776 PWs) bands (ev): -34.7186 -34.7186 -15.9935 -15.9935 -15.6205 -15.6205 -15.6128 -15.6128 0.4557 0.4557 1.2006 1.2006 1.2028 1.2028 1.2985 1.2985 3.8752 3.8752 4.5017 4.5017 4.5078 4.5078 6.3972 6.3972 8.7949 8.7949 8.8026 8.8026 9.1661 9.1661 k = 0.2647 0.1458 1.0272 ( 3792 PWs) bands (ev): -34.7186 -34.7186 -15.9935 -15.9935 -15.6205 -15.6205 -15.6129 -15.6129 0.4538 0.4538 1.1902 1.1902 1.1950 1.1950 1.3196 1.3196 3.8727 3.8727 4.4681 4.4681 4.5429 4.5429 6.4030 6.4030 8.7101 8.7101 8.8865 8.8865 9.1551 9.1551 k = 0.2794 0.1539 1.0179 ( 3796 PWs) bands (ev): -34.7186 -34.7186 -15.9935 -15.9935 -15.6205 -15.6205 -15.6129 -15.6129 0.4489 0.4489 1.1561 1.1561 1.1896 1.1896 1.3675 1.3675 3.8644 3.8644 4.4335 4.4335 4.5834 4.5834 6.4199 6.4199 8.6244 8.6244 8.9695 8.9695 9.1228 9.1228 k = 0.2941 0.1620 1.0087 ( 3792 PWs) bands (ev): -34.7186 -34.7186 -15.9935 -15.9935 -15.6205 -15.6205 -15.6128 -15.6128 0.4421 0.4421 1.1145 1.1145 1.1851 1.1851 1.4263 1.4263 3.8495 3.8495 4.4036 4.4036 4.6247 4.6247 6.4472 6.4472 8.5407 8.5407 9.0440 9.0440 9.0772 9.0772 k = 0.3088 0.1701 0.9994 ( 3786 PWs) bands (ev): -34.7186 -34.7186 -15.9935 -15.9935 -15.6205 -15.6205 -15.6128 -15.6128 0.4343 0.4343 1.0695 1.0695 1.1813 1.1813 1.4910 1.4910 3.8272 3.8272 4.3801 4.3801 4.6666 4.6666 6.4839 6.4839 8.4594 8.4594 8.9992 8.9992 9.1326 9.1326 k = 0.3235 0.1782 0.9902 ( 3784 PWs) bands (ev): -34.7186 -34.7186 -15.9934 -15.9934 -15.6205 -15.6205 -15.6127 -15.6127 0.4261 0.4261 1.0223 1.0223 1.1784 1.1784 1.5597 1.5597 3.7976 3.7976 4.3638 4.3638 4.7087 4.7087 6.5291 6.5291 8.3811 8.3811 8.9197 8.9197 9.2087 9.2087 k = 0.3382 0.1863 0.9809 ( 3786 PWs) bands (ev): -34.7186 -34.7186 -15.9934 -15.9934 -15.6205 -15.6205 -15.6127 -15.6127 0.4183 0.4183 0.9733 0.9733 1.1763 1.1763 1.6313 1.6313 3.7614 3.7614 4.3548 4.3548 4.7506 4.7506 6.5818 6.5818 8.3064 8.3064 8.8311 8.8311 9.2833 9.2833 k = 0.3529 0.1944 0.9717 ( 3782 PWs) bands (ev): -34.7186 -34.7186 -15.9934 -15.9934 -15.6205 -15.6205 -15.6126 -15.6126 0.4112 0.4112 0.9227 0.9227 1.1752 1.1752 1.7051 1.7051 3.7200 3.7200 4.3527 4.3527 4.7921 4.7921 6.6410 6.6410 8.2357 8.2357 8.7369 8.7369 9.3562 9.3562 k = 0.3676 0.2025 0.9624 ( 3785 PWs) bands (ev): -34.7186 -34.7186 -15.9934 -15.9934 -15.6205 -15.6205 -15.6126 -15.6126 0.4050 0.4050 0.8707 0.8707 1.1750 1.1750 1.7805 1.7805 3.6748 3.6748 4.3565 4.3565 4.8325 4.8325 6.7054 6.7054 8.1696 8.1696 8.6400 8.6400 9.4272 9.4272 k = 0.3824 0.2106 0.9532 ( 3784 PWs) bands (ev): -34.7186 -34.7186 -15.9933 -15.9933 -15.6204 -15.6204 -15.6125 -15.6125 0.4001 0.4001 0.8174 0.8174 1.1757 1.1757 1.8570 1.8570 3.6275 3.6275 4.3656 4.3656 4.8715 4.8715 6.7738 6.7738 8.1087 8.1087 8.5428 8.5428 9.4965 9.4965 k = 0.3971 0.2187 0.9440 ( 3784 PWs) bands (ev): -34.7186 -34.7186 -15.9933 -15.9933 -15.6204 -15.6204 -15.6124 -15.6124 0.3965 0.3965 0.7629 0.7629 1.1775 1.1775 1.9342 1.9342 3.5793 3.5793 4.3791 4.3791 4.9087 4.9087 6.8448 6.8448 8.0535 8.0535 8.4473 8.4473 9.5639 9.5639 k = 0.4118 0.2268 0.9347 ( 3781 PWs) bands (ev): -34.7186 -34.7186 -15.9932 -15.9932 -15.6204 -15.6204 -15.6123 -15.6123 0.3942 0.3942 0.7073 0.7073 1.1802 1.1802 2.0118 2.0118 3.5315 3.5315 4.3965 4.3965 4.9435 4.9435 6.9166 6.9166 8.0046 8.0046 8.3560 8.3560 9.6294 9.6294 k = 0.4265 0.2349 0.9255 ( 3780 PWs) bands (ev): -34.7186 -34.7186 -15.9932 -15.9932 -15.6204 -15.6204 -15.6122 -15.6122 0.3933 0.3933 0.6509 0.6509 1.1840 1.1840 2.0893 2.0893 3.4848 3.4848 4.4172 4.4172 4.9755 4.9755 6.9871 6.9871 7.9625 7.9625 8.2715 8.2715 9.6926 9.6926 k = 0.4412 0.2430 0.9162 ( 3776 PWs) bands (ev): -34.7186 -34.7186 -15.9931 -15.9931 -15.6204 -15.6204 -15.6121 -15.6121 0.3931 0.3931 0.5944 0.5944 1.1889 1.1889 2.1664 2.1664 3.4401 3.4401 4.4409 4.4409 5.0042 5.0042 7.0532 7.0532 7.9276 7.9276 8.1968 8.1968 9.7533 9.7533 k = 0.4559 0.2511 0.9070 ( 3774 PWs) bands (ev): -34.7187 -34.7187 -15.9930 -15.9930 -15.6203 -15.6203 -15.6120 -15.6120 0.3924 0.3924 0.5391 0.5391 1.1948 1.1948 2.2429 2.2429 3.3980 3.3980 4.4672 4.4672 5.0291 5.0291 7.1114 7.1114 7.9006 7.9006 8.1360 8.1360 9.8106 9.8106 k = 0.4706 0.2592 0.8977 ( 3775 PWs) bands (ev): -34.7187 -34.7187 -15.9930 -15.9930 -15.6203 -15.6203 -15.6118 -15.6118 0.3865 0.3865 0.4900 0.4900 1.2018 1.2018 2.3184 2.3184 3.3588 3.3588 4.4959 4.4959 5.0499 5.0499 7.1572 7.1572 7.8817 7.8817 8.0937 8.0937 9.8625 9.8625 k = 0.4853 0.2673 0.8885 ( 3776 PWs) bands (ev): -34.7187 -34.7187 -15.9929 -15.9929 -15.6203 -15.6203 -15.6117 -15.6117 0.3628 0.3628 0.4596 0.4596 1.2099 1.2099 2.3926 2.3926 3.3230 3.3230 4.5265 4.5265 5.0663 5.0663 7.1861 7.1861 7.8713 7.8713 8.0745 8.0745 9.9050 9.9050 k = 0.5000 0.2754 0.8792 ( 3776 PWs) bands (ev): -34.7187 -34.7187 -15.9928 -15.9928 -15.6203 -15.6203 -15.6116 -15.6116 0.3160 0.3160 0.4533 0.4533 1.2191 1.2191 2.4652 2.4652 3.2908 3.2908 4.5588 4.5588 5.0780 5.0780 7.1958 7.1958 7.8697 7.8697 8.0807 8.0807 9.9292 9.9293 k = 0.5000 0.2754 0.8792 ( 3776 PWs) bands (ev): -34.7187 -34.7187 -15.9928 -15.9928 -15.6203 -15.6203 -15.6116 -15.6116 0.3160 0.3160 0.4533 0.4533 1.2191 1.2191 2.4652 2.4652 3.2908 3.2908 4.5588 4.5588 5.0780 5.0780 7.1958 7.1958 7.8697 7.8697 8.0807 8.0807 9.9292 9.9292 k = 0.5000 0.2754 0.8592 ( 3768 PWs) bands (ev): -34.7187 -34.7187 -15.9926 -15.9926 -15.6202 -15.6202 -15.6112 -15.6112 0.2001 0.2001 0.4571 0.4571 1.2416 1.2416 2.6211 2.6211 3.2262 3.2262 4.6304 4.6304 5.0995 5.0995 7.1965 7.1965 7.8759 7.8759 8.1225 8.1225 9.9537 9.9537 k = 0.5000 0.2754 0.8393 ( 3780 PWs) bands (ev): -34.7188 -34.7188 -15.9925 -15.9925 -15.6202 -15.6202 -15.6109 -15.6109 0.0868 0.0868 0.4607 0.4607 1.2667 1.2667 2.7792 2.7792 3.1637 3.1637 4.7024 4.7024 5.1235 5.1235 7.1975 7.1975 7.8829 7.8829 8.1646 8.1646 9.9802 9.9802 k = 0.5000 0.2754 0.8193 ( 3774 PWs) bands (ev): -34.7188 -34.7188 -15.9922 -15.9922 -15.6201 -15.6201 -15.6104 -15.6104 -0.0240 -0.0240 0.4638 0.4638 1.2945 1.2945 2.9393 2.9393 3.1038 3.1038 4.7746 4.7746 5.1501 5.1501 7.1990 7.1990 7.8907 7.8907 8.2052 8.2052 10.0086 10.0086 k = 0.5000 0.2754 0.7993 ( 3770 PWs) bands (ev): -34.7188 -34.7188 -15.9920 -15.9920 -15.6200 -15.6200 -15.6100 -15.6100 -0.1322 -0.1322 0.4662 0.4662 1.3250 1.3250 3.0472 3.0472 3.1016 3.1016 4.8471 4.8471 5.1793 5.1793 7.2012 7.2012 7.8992 7.8992 8.2425 8.2425 10.0385 10.0386 k = 0.5000 0.2754 0.7793 ( 3766 PWs) bands (ev): -34.7189 -34.7189 -15.9917 -15.9917 -15.6199 -15.6199 -15.6095 -15.6095 -0.2379 -0.2379 0.4677 0.4677 1.3581 1.3581 2.9942 2.9942 3.2659 3.2659 4.9197 4.9197 5.2110 5.2110 7.2041 7.2041 7.9084 7.9084 8.2747 8.2747 10.0693 10.0710 k = 0.5000 0.2754 0.7593 ( 3766 PWs) bands (ev): -34.7189 -34.7189 -15.9915 -15.9915 -15.6198 -15.6198 -15.6089 -15.6089 -0.3410 -0.3410 0.4679 0.4679 1.3939 1.3939 2.9455 2.9455 3.4321 3.4321 4.9926 4.9926 5.2452 5.2452 7.2078 7.2078 7.9183 7.9183 8.3000 8.3000 10.0782 10.0783 k = 0.5000 0.2754 0.7394 ( 3766 PWs) bands (ev): -34.7190 -34.7190 -15.9912 -15.9912 -15.6197 -15.6197 -15.6084 -15.6084 -0.4415 -0.4415 0.4666 0.4666 1.4324 1.4324 2.9015 2.9015 3.6002 3.6002 5.0656 5.0656 5.2819 5.2819 7.2125 7.2125 7.9288 7.9288 8.3172 8.3172 10.0917 10.0917 k = 0.5000 0.2754 0.7194 ( 3766 PWs) bands (ev): -34.7190 -34.7190 -15.9909 -15.9909 -15.6196 -15.6196 -15.6078 -15.6078 -0.5394 -0.5394 0.4635 0.4635 1.4735 1.4735 2.8627 2.8627 3.7701 3.7701 5.1388 5.1388 5.3212 5.3212 7.2183 7.2183 7.9398 7.9398 8.3254 8.3254 10.1192 10.1192 k = 0.5000 0.2754 0.6994 ( 3758 PWs) bands (ev): -34.7191 -34.7191 -15.9905 -15.9905 -15.6195 -15.6195 -15.6072 -15.6072 -0.6346 -0.6346 0.4584 0.4584 1.5173 1.5173 2.8293 2.8293 3.9417 3.9417 5.2121 5.2121 5.3631 5.3631 7.2252 7.2252 7.9512 7.9512 8.3246 8.3246 10.1603 10.1603 k = 0.5000 0.2754 0.6794 ( 3758 PWs) bands (ev): -34.7191 -34.7191 -15.9902 -15.9902 -15.6194 -15.6194 -15.6065 -15.6065 -0.7273 -0.7273 0.4511 0.4511 1.5637 1.5637 2.8019 2.8019 4.1149 4.1149 5.2855 5.2855 5.4074 5.4074 7.2335 7.2335 7.9628 7.9628 8.3154 8.3154 10.2124 10.2127 k = 0.5000 0.2754 0.6594 ( 3766 PWs) bands (ev): -34.7192 -34.7192 -15.9899 -15.9899 -15.6193 -15.6193 -15.6059 -15.6059 -0.8173 -0.8173 0.4414 0.4414 1.6128 1.6128 2.7807 2.7807 4.2896 4.2896 5.3590 5.3590 5.4542 5.4542 7.2433 7.2433 7.9745 7.9745 8.2988 8.2988 10.2440 10.2447 k = 0.5000 0.2754 0.6394 ( 3758 PWs) bands (ev): -34.7193 -34.7193 -15.9896 -15.9896 -15.6192 -15.6192 -15.6052 -15.6052 -0.9048 -0.9048 0.4291 0.4291 1.6645 1.6645 2.7660 2.7660 4.4657 4.4657 5.4323 5.4323 5.5035 5.5035 7.2547 7.2547 7.9858 7.9858 8.2762 8.2762 10.1472 10.1472 k = 0.5000 0.2754 0.6195 ( 3758 PWs) bands (ev): -34.7193 -34.7193 -15.9892 -15.9892 -15.6191 -15.6191 -15.6045 -15.6045 -0.9895 -0.9895 0.4142 0.4142 1.7189 1.7189 2.7578 2.7578 4.6429 4.6429 5.5054 5.5054 5.5554 5.5554 7.2679 7.2679 7.9963 7.9963 8.2492 8.2492 10.0080 10.0080 k = 0.5000 0.2754 0.5995 ( 3758 PWs) bands (ev): -34.7194 -34.7194 -15.9889 -15.9889 -15.6189 -15.6189 -15.6038 -15.6038 -1.0716 -1.0716 0.3968 0.3968 1.7758 1.7758 2.7564 2.7564 4.8212 4.8212 5.5780 5.5780 5.6097 5.6097 7.2831 7.2831 8.0053 8.0053 8.2192 8.2192 9.8629 9.8629 k = 0.5000 0.2754 0.5795 ( 3764 PWs) bands (ev): -34.7195 -34.7195 -15.9885 -15.9885 -15.6188 -15.6188 -15.6031 -15.6031 -1.1511 -1.1511 0.3768 0.3768 1.8354 1.8354 2.7616 2.7616 5.0003 5.0003 5.6497 5.6497 5.6665 5.6665 7.3004 7.3004 8.0121 8.0121 8.1876 8.1876 9.7153 9.7153 k = 0.5000 0.2754 0.5595 ( 3774 PWs) bands (ev): -34.7195 -34.7195 -15.9882 -15.9882 -15.6187 -15.6187 -15.6023 -15.6023 -1.2279 -1.2279 0.3544 0.3544 1.8976 1.8976 2.7735 2.7735 5.1798 5.1798 5.7199 5.7199 5.7264 5.7264 7.3202 7.3202 8.0151 8.0151 8.1555 8.1555 9.5683 9.5683 k = 0.5000 0.2754 0.5395 ( 3770 PWs) bands (ev): -34.7196 -34.7196 -15.9878 -15.9878 -15.6186 -15.6186 -15.6016 -15.6016 -1.3021 -1.3021 0.3298 0.3298 1.9624 1.9624 2.7920 2.7920 5.3595 5.3595 5.7857 5.7857 5.7916 5.7916 7.3428 7.3428 8.0128 8.0128 8.1242 8.1242 9.4252 9.4252 k = 0.5000 0.2754 0.5195 ( 3770 PWs) bands (ev): -34.7197 -34.7197 -15.9874 -15.9874 -15.6185 -15.6185 -15.6008 -15.6008 -1.3736 -1.3736 0.3033 0.3033 2.0298 2.0298 2.8168 2.8168 5.5389 5.5389 5.8501 5.8501 5.8586 5.8586 7.3684 7.3684 8.0026 8.0026 8.0945 8.0945 9.2896 9.2896 k = 0.5000 0.2754 0.4996 ( 3766 PWs) bands (ev): -34.7197 -34.7197 -15.9870 -15.9870 -15.6183 -15.6183 -15.6000 -15.6000 -1.4424 -1.4424 0.2750 0.2750 2.0998 2.0998 2.8476 2.8476 5.7173 5.7173 5.9163 5.9163 5.9240 5.9240 7.3976 7.3976 7.9814 7.9814 8.0670 8.0670 9.1656 9.1656 k = 0.5000 0.2754 0.4796 ( 3772 PWs) bands (ev): -34.7198 -34.7198 -15.9867 -15.9867 -15.6182 -15.6182 -15.5993 -15.5993 -1.5086 -1.5086 0.2454 0.2454 2.1723 2.1723 2.8844 2.8844 5.8939 5.8939 5.9830 5.9830 5.9883 5.9883 7.4310 7.4310 7.9453 7.9453 8.0422 8.0422 9.0576 9.0576 k = 0.5000 0.2754 0.4596 ( 3772 PWs) bands (ev): -34.7199 -34.7199 -15.9863 -15.9863 -15.6181 -15.6181 -15.5985 -15.5985 -1.5720 -1.5720 0.2146 0.2146 2.2474 2.2474 2.9267 2.9267 6.0416 6.0416 6.0572 6.0572 6.0703 6.0703 7.4693 7.4693 7.8910 7.8910 8.0202 8.0202 8.9696 8.9696 k = 0.5000 0.2754 0.4396 ( 3772 PWs) bands (ev): -34.7199 -34.7199 -15.9859 -15.9859 -15.6179 -15.6179 -15.5978 -15.5978 -1.6328 -1.6328 0.1830 0.1830 2.3251 2.3251 2.9743 2.9743 6.0974 6.0974 6.1304 6.1304 6.2394 6.2394 7.5137 7.5137 7.8164 7.8164 8.0005 8.0005 8.9040 8.9040 k = 0.5000 0.2754 0.4196 ( 3768 PWs) bands (ev): -34.7200 -34.7200 -15.9856 -15.9856 -15.6178 -15.6178 -15.5970 -15.5970 -1.6910 -1.6910 0.1508 0.1508 2.4053 2.4053 3.0268 3.0268 6.1472 6.1472 6.2059 6.2059 6.4042 6.4042 7.5653 7.5653 7.7218 7.7218 7.9819 7.9819 8.8608 8.8608 k = 0.5000 0.2754 0.3996 ( 3780 PWs) bands (ev): -34.7201 -34.7201 -15.9853 -15.9853 -15.6177 -15.6177 -15.5963 -15.5963 -1.7464 -1.7464 0.1185 0.1185 2.4880 2.4880 3.0840 3.0840 6.1918 6.1918 6.2836 6.2836 6.5617 6.5617 7.6098 7.6098 7.6260 7.6260 7.9621 7.9621 8.8377 8.8377 k = 0.5000 0.2754 0.3797 ( 3790 PWs) bands (ev): -34.7201 -34.7201 -15.9849 -15.9849 -15.6176 -15.6176 -15.5956 -15.5956 -1.7991 -1.7991 0.0862 0.0862 2.5732 2.5732 3.1455 3.1455 6.2308 6.2308 6.3634 6.3634 6.7096 6.7096 7.4844 7.4844 7.6971 7.6971 7.9375 7.9375 8.8310 8.8310 k = 0.5000 0.2754 0.3597 ( 3782 PWs) bands (ev): -34.7202 -34.7202 -15.9846 -15.9846 -15.6175 -15.6175 -15.5948 -15.5948 -1.8492 -1.8492 0.0542 0.0542 2.6609 2.6609 3.2110 3.2110 6.2640 6.2640 6.4453 6.4453 6.8454 6.8454 7.3490 7.3490 7.7806 7.7806 7.9030 7.9030 8.8373 8.8373 k = 0.5000 0.2754 0.3397 ( 3778 PWs) bands (ev): -34.7202 -34.7202 -15.9842 -15.9842 -15.6173 -15.6173 -15.5941 -15.5941 -1.8965 -1.8965 0.0228 0.0228 2.7511 2.7511 3.2802 3.2802 6.2914 6.2914 6.5293 6.5293 6.9676 6.9676 7.2068 7.2068 7.8523 7.8523 7.8780 7.8780 8.8358 8.8358 k = 0.5000 0.2754 0.3197 ( 3784 PWs) bands (ev): -34.7203 -34.7203 -15.9839 -15.9839 -15.6172 -15.6172 -15.5935 -15.5935 -1.9412 -1.9412 -0.0079 -0.0079 2.8437 2.8437 3.3527 3.3527 6.3133 6.3133 6.6151 6.6151 7.0600 7.0600 7.0755 7.0755 7.7840 7.7840 7.9863 7.9863 8.7938 8.7938 k = 0.5000 0.2754 0.2997 ( 3784 PWs) bands (ev): -34.7204 -34.7204 -15.9836 -15.9836 -15.6171 -15.6171 -15.5928 -15.5928 -1.9831 -1.9831 -0.0376 -0.0376 2.9387 2.9387 3.4283 3.4283 6.3300 6.3300 6.7027 6.7027 6.9105 6.9105 7.1699 7.1699 7.6962 7.6962 8.1046 8.1046 8.7831 8.7831 k = 0.5000 0.2754 0.2798 ( 3784 PWs) bands (ev): -34.7204 -34.7204 -15.9834 -15.9834 -15.6170 -15.6170 -15.5922 -15.5922 -2.0224 -2.0224 -0.0661 -0.0661 3.0361 3.0361 3.5064 3.5064 6.3418 6.3418 6.7591 6.7591 6.7924 6.7924 7.2527 7.2527 7.5928 7.5928 8.2278 8.2278 8.8003 8.8003 k = 0.5000 0.2754 0.2598 ( 3786 PWs) bands (ev): -34.7205 -34.7205 -15.9831 -15.9831 -15.6169 -15.6169 -15.5917 -15.5917 -2.0590 -2.0590 -0.0933 -0.0933 3.1357 3.1357 3.5867 3.5867 6.3494 6.3494 6.6078 6.6078 6.8828 6.8828 7.3262 7.3262 7.4787 7.4787 8.3491 8.3491 8.8403 8.8403 k = 0.5000 0.2754 0.2398 ( 3796 PWs) bands (ev): -34.7205 -34.7205 -15.9829 -15.9829 -15.6168 -15.6168 -15.5911 -15.5911 -2.0928 -2.0928 -0.1190 -0.1190 3.2376 3.2376 3.6688 3.6688 6.3532 6.3532 6.4565 6.4565 6.9748 6.9748 7.3582 7.3582 7.3925 7.3925 8.4602 8.4602 8.8981 8.8981 k = 0.5000 0.2754 0.2198 ( 3792 PWs) bands (ev): -34.7205 -34.7205 -15.9826 -15.9826 -15.6167 -15.6167 -15.5906 -15.5906 -2.1240 -2.1240 -0.1431 -0.1431 3.3417 3.3417 3.7520 3.7520 6.3058 6.3058 6.3537 6.3537 7.0678 7.0678 7.2354 7.2354 7.4533 7.4533 8.5519 8.5519 8.9698 8.9698 k = 0.5000 0.2754 0.1998 ( 3788 PWs) bands (ev): -34.7206 -34.7206 -15.9824 -15.9824 -15.6166 -15.6166 -15.5901 -15.5901 -2.1524 -2.1524 -0.1655 -0.1655 3.4478 3.4478 3.8358 3.8358 6.1564 6.1564 6.3512 6.3512 7.1129 7.1129 7.1616 7.1616 7.5101 7.5101 8.6164 8.6164 9.0521 9.0521 k = 0.5000 0.2754 0.1798 ( 3784 PWs) bands (ev): -34.7206 -34.7206 -15.9822 -15.9822 -15.6165 -15.6165 -15.5896 -15.5896 -2.1782 -2.1782 -0.1861 -0.1861 3.5559 3.5559 3.9194 3.9194 6.0086 6.0086 6.3459 6.3459 6.9938 6.9938 7.2552 7.2552 7.5636 7.5636 8.6510 8.6510 9.1424 9.1426 k = 0.5000 0.2754 0.1599 ( 3780 PWs) bands (ev): -34.7207 -34.7207 -15.9820 -15.9820 -15.6164 -15.6164 -15.5892 -15.5892 -2.2012 -2.2012 -0.2047 -0.2047 3.6656 3.6656 4.0019 4.0019 5.8628 5.8628 6.3376 6.3376 6.8804 6.8804 7.3484 7.3484 7.6143 7.6143 8.6598 8.6598 9.2048 9.2054 k = 0.5000 0.2754 0.1399 ( 3776 PWs) bands (ev): -34.7207 -34.7207 -15.9818 -15.9818 -15.6164 -15.6164 -15.5888 -15.5888 -2.2215 -2.2215 -0.2213 -0.2213 3.7768 3.7768 4.0821 4.0821 5.7196 5.7196 6.3259 6.3259 6.7754 6.7754 7.4401 7.4401 7.6624 7.6624 8.6498 8.6498 9.2513 9.2515 k = 0.5000 0.2754 0.1199 ( 3780 PWs) bands (ev): -34.7207 -34.7207 -15.9817 -15.9817 -15.6163 -15.6163 -15.5885 -15.5885 -2.2392 -2.2392 -0.2358 -0.2358 3.8888 3.8888 4.1585 4.1585 5.5795 5.5795 6.3097 6.3097 6.6821 6.6821 7.5292 7.5292 7.7076 7.7076 8.6283 8.6283 9.2964 9.2964 k = 0.5000 0.2754 0.0999 ( 3776 PWs) bands (ev): -34.7207 -34.7207 -15.9815 -15.9815 -15.6163 -15.6163 -15.5882 -15.5882 -2.2541 -2.2541 -0.2482 -0.2482 4.0010 4.0010 4.2295 4.2295 5.4436 5.4436 6.2879 6.2879 6.6042 6.6042 7.6139 7.6139 7.7495 7.7495 8.6008 8.6008 9.3830 9.3844 k = 0.5000 0.2754 0.0799 ( 3784 PWs) bands (ev): -34.7208 -34.7208 -15.9814 -15.9814 -15.6162 -15.6162 -15.5881 -15.5881 -2.2663 -2.2663 -0.2584 -0.2584 4.1118 4.1118 4.2929 4.2929 5.3132 5.3132 6.2601 6.2601 6.5446 6.5446 7.6918 7.6918 7.7872 7.7872 8.5717 8.5717 9.2899 9.2899 k = 0.5000 0.2754 0.0599 ( 3784 PWs) bands (ev): -34.7208 -34.7208 -15.9814 -15.9814 -15.6162 -15.6162 -15.5879 -15.5879 -2.2758 -2.2758 -0.2664 -0.2664 4.2184 4.2184 4.3461 4.3461 5.1913 5.1913 6.2288 6.2288 6.5036 6.5036 7.7595 7.7595 7.8194 7.8194 8.5446 8.5446 9.2090 9.2090 k = 0.5000 0.2754 0.0400 ( 3782 PWs) bands (ev): -34.7208 -34.7208 -15.9813 -15.9813 -15.6162 -15.6162 -15.5878 -15.5878 -2.2825 -2.2825 -0.2721 -0.2721 4.3149 4.3149 4.3868 4.3868 5.0838 5.0838 6.1998 6.1998 6.4782 6.4782 7.8126 7.8126 7.8447 7.8447 8.5225 8.5225 9.1460 9.1460 k = 0.5000 0.2754 0.0200 ( 3790 PWs) bands (ev): -34.7208 -34.7208 -15.9813 -15.9813 -15.6162 -15.6162 -15.5877 -15.5877 -2.2866 -2.2866 -0.2756 -0.2756 4.3887 4.3887 4.4123 4.4123 5.0034 5.0034 6.1793 6.1793 6.4647 6.4647 7.8460 7.8460 7.8620 7.8620 8.5079 8.5079 9.1055 9.1055 k = 0.5000 0.2754-0.0000 ( 3790 PWs) bands (ev): -34.7208 -34.7208 -15.9813 -15.9813 -15.6162 -15.6162 -15.5877 -15.5877 -2.2880 -2.2880 -0.2767 -0.2767 4.4180 4.4180 4.4211 4.4211 4.9718 4.9718 6.1720 6.1720 6.4606 6.4606 7.8565 7.8565 7.8691 7.8691 8.5028 8.5028 9.0915 9.0915 k = 0.0000 0.0000 1.0364 ( 3776 PWs) bands (ev): -34.7186 -34.7186 -15.9935 -15.9935 -15.6204 -15.6204 -15.6129 -15.6129 0.4334 0.4334 1.1377 1.1377 1.2736 1.2736 1.3586 1.3586 3.7090 3.7090 4.1249 4.1249 5.0010 5.0010 7.1936 7.1936 7.8498 7.8498 7.8938 7.8938 9.8305 9.8305 k = 0.0167 0.0092 1.0364 ( 3774 PWs) bands (ev): -34.7186 -34.7186 -15.9935 -15.9935 -15.6204 -15.6204 -15.6129 -15.6129 0.4336 0.4336 1.1381 1.1381 1.2731 1.2731 1.3580 1.3580 3.7107 3.7107 4.1268 4.1268 4.9977 4.9977 7.1745 7.1745 7.8553 7.8553 7.9162 7.9162 9.8241 9.8241 k = 0.0333 0.0184 1.0364 ( 3780 PWs) bands (ev): -34.7186 -34.7186 -15.9935 -15.9935 -15.6204 -15.6204 -15.6129 -15.6129 0.4343 0.4343 1.1391 1.1391 1.2719 1.2719 1.3560 1.3560 3.7158 3.7158 4.1325 4.1325 4.9878 4.9878 7.1238 7.1238 7.8716 7.8716 7.9771 7.9771 9.8050 9.8050 k = 0.0500 0.0275 1.0364 ( 3788 PWs) bands (ev): -34.7186 -34.7186 -15.9935 -15.9935 -15.6205 -15.6205 -15.6129 -15.6129 0.4354 0.4354 1.1407 1.1407 1.2698 1.2698 1.3529 1.3529 3.7240 3.7240 4.1420 4.1420 4.9717 4.9717 7.0536 7.0536 7.8985 7.8985 8.0640 8.0640 9.7735 9.7735 k = 0.0667 0.0367 1.0364 ( 3788 PWs) bands (ev): -34.7186 -34.7186 -15.9935 -15.9935 -15.6205 -15.6205 -15.6129 -15.6129 0.4369 0.4369 1.1431 1.1431 1.2669 1.2669 1.3487 1.3487 3.7350 3.7350 4.1551 4.1551 4.9498 4.9498 6.9740 6.9740 7.9356 7.9356 8.1668 8.1668 9.7305 9.7305 k = 0.0833 0.0459 1.0364 ( 3786 PWs) bands (ev): -34.7186 -34.7186 -15.9935 -15.9935 -15.6205 -15.6205 -15.6129 -15.6129 0.4387 0.4387 1.1460 1.1460 1.2633 1.2633 1.3436 1.3436 3.7485 3.7485 4.1718 4.1718 4.9226 4.9226 6.8916 6.8916 7.9821 7.9821 8.2788 8.2788 9.6768 9.6768 k = 0.1000 0.0551 1.0364 ( 3786 PWs) bands (ev): -34.7186 -34.7186 -15.9935 -15.9935 -15.6205 -15.6205 -15.6129 -15.6129 0.4408 0.4408 1.1496 1.1496 1.2590 1.2590 1.3379 1.3379 3.7639 3.7639 4.1921 4.1921 4.8908 4.8908 6.8101 6.8101 8.0375 8.0375 8.3959 8.3959 9.6135 9.6135 k = 0.1167 0.0643 1.0364 ( 3786 PWs) bands (ev): -34.7186 -34.7186 -15.9935 -15.9935 -15.6205 -15.6205 -15.6129 -15.6129 0.4431 0.4431 1.1537 1.1537 1.2540 1.2540 1.3317 1.3317 3.7806 3.7806 4.2157 4.2157 4.8550 4.8550 6.7322 6.7322 8.1008 8.1008 8.5149 8.5149 9.5416 9.5416 k = 0.1333 0.0734 1.0364 ( 3786 PWs) bands (ev): -34.7186 -34.7186 -15.9935 -15.9935 -15.6205 -15.6205 -15.6129 -15.6129 0.4454 0.4454 1.1584 1.1584 1.2485 1.2485 1.3255 1.3255 3.7979 3.7979 4.2426 4.2426 4.8160 4.8160 6.6596 6.6596 8.1714 8.1714 8.6332 8.6332 9.4623 9.4623 k = 0.1500 0.0826 1.0364 ( 3784 PWs) bands (ev): -34.7186 -34.7186 -15.9935 -15.9935 -15.6205 -15.6205 -15.6129 -15.6129 0.4477 0.4477 1.1636 1.1636 1.2425 1.2425 1.3193 1.3193 3.8151 3.8151 4.2725 4.2725 4.7745 4.7745 6.5939 6.5939 8.2484 8.2484 8.7484 8.7484 9.3770 9.3770 k = 0.1667 0.0918 1.0364 ( 3792 PWs) bands (ev): -34.7186 -34.7186 -15.9935 -15.9935 -15.6205 -15.6205 -15.6129 -15.6129 0.4498 0.4498 1.1693 1.1693 1.2361 1.2361 1.3136 1.3136 3.8314 3.8314 4.3052 4.3052 4.7311 4.7311 6.5361 6.5361 8.3310 8.3310 8.8573 8.8573 9.2866 9.2866 k = 0.1833 0.1010 1.0364 ( 3792 PWs) bands (ev): -34.7186 -34.7186 -15.9935 -15.9935 -15.6205 -15.6205 -15.6129 -15.6129 0.4518 0.4518 1.1753 1.1753 1.2294 1.2294 1.3085 1.3085 3.8460 3.8460 4.3406 4.3406 4.6865 4.6865 6.4873 6.4873 8.4184 8.4184 8.9565 8.9565 9.1925 9.1925 k = 0.2000 0.1102 1.0364 ( 3788 PWs) bands (ev): -34.7186 -34.7186 -15.9935 -15.9935 -15.6205 -15.6205 -15.6129 -15.6129 0.4534 0.4534 1.1817 1.1817 1.2224 1.2224 1.3043 1.3043 3.8582 3.8582 4.3784 4.3784 4.6412 4.6412 6.4484 6.4484 8.5098 8.5098 9.0414 9.0414 9.0960 9.0960 k = 0.2167 0.1193 1.0364 ( 3800 PWs) bands (ev): -34.7186 -34.7186 -15.9935 -15.9935 -15.6206 -15.6206 -15.6129 -15.6129 0.4546 0.4546 1.1885 1.1885 1.2153 1.2153 1.3012 1.3012 3.8675 3.8675 4.4183 4.4183 4.5957 4.5957 6.4201 6.4201 8.6044 8.6044 8.9963 8.9963 9.1088 9.1088 k = 0.2333 0.1285 1.0364 ( 3800 PWs) bands (ev): -34.7186 -34.7186 -15.9935 -15.9935 -15.6206 -15.6206 -15.6129 -15.6129 0.4554 0.4554 1.1954 1.1954 1.2081 1.2081 1.2992 1.2992 3.8732 3.8732 4.4600 4.4600 4.5506 4.5506 6.4029 6.4029 8.7014 8.7014 8.8969 8.8969 9.1513 9.1513 k = 0.2500 0.1377 1.0364 ( 3776 PWs) bands (ev): -34.7186 -34.7186 -15.9935 -15.9935 -15.6205 -15.6205 -15.6128 -15.6128 0.4557 0.4557 1.2006 1.2006 1.2028 1.2028 1.2985 1.2985 3.8752 3.8752 4.5017 4.5017 4.5078 4.5078 6.3972 6.3972 8.7949 8.7949 8.8026 8.8026 9.1661 9.1661 Writing output data file CaAl4.save init_run : 0.25s CPU 0.43s WALL ( 1 calls) electrons : 206.82s CPU 209.25s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.07s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 206.82s CPU 209.24s 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 : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.07s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 333 calls) cegterg : 190.32s CPU 192.35s WALL ( 885 calls) Called by sum_band: Called by *egterg: h_psi : 133.02s CPU 134.84s WALL ( 15477 calls) s_psi : 6.76s CPU 6.42s WALL ( 15477 calls) g_psi : 0.19s CPU 0.21s WALL ( 14259 calls) cdiaghg : 50.32s CPU 51.03s WALL ( 14592 calls) cegterg:over : 3.85s CPU 3.92s WALL ( 14259 calls) cegterg:upda : 3.61s CPU 3.64s WALL ( 14259 calls) cegterg:last : 1.84s CPU 1.79s WALL ( 2102 calls) cdiaghg:chol : 2.70s CPU 2.81s WALL ( 14592 calls) cdiaghg:inve : 1.12s CPU 1.09s WALL ( 14592 calls) cdiaghg:para : 3.11s CPU 3.10s WALL ( 29184 calls) Called by h_psi: h_psi:vloc : 119.97s CPU 121.27s WALL ( 15477 calls) h_psi:vnl : 12.88s CPU 13.41s WALL ( 15477 calls) add_vuspsi : 6.70s CPU 7.15s WALL ( 15477 calls) General routines calbec : 6.13s CPU 6.22s WALL ( 15477 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 113.33s CPU 114.56s WALL ( 765716 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.12s CPU 0.14s WALL ( 666 calls) Parallel routines fft_scatter : 34.70s CPU 35.03s WALL ( 765739 calls) PWSCF : 3m37.22s CPU 3m53.83s WALL This run was terminated on: 18:39:59 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=