Program PWSCF v.5.1.1 starts on 11Oct2015 at 16:40:32 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: ./KBrO3.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 22 6 1174 568 89 Max 37 23 7 1180 581 94 Sum 1775 1103 327 56585 27557 4417 bravais-lattice index = 14 lattice parameter (alat) = 8.3344 a.u. unit-cell volume = 574.8152 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.334448 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.070435 celldm(5)= 0.070435 celldm(6)= 0.070435 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.070435 0.997516 0.000000 ) a(3) = ( 0.070435 0.065637 0.995355 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.070611 -0.066108 ) b(2) = ( 0.000000 1.002490 -0.066108 ) b(3) = ( 0.000000 0.000000 1.004667 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /home/autes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for K read from file: /home/autes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 O 6.00 15.99940 O( 1.00) Br 7.00 79.90400 Br( 1.00) K 9.00 39.09830 K( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 294 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0138889 -0.0009807 -0.0009182), wk = 0.0034014 k( 3) = ( 0.0277778 -0.0019614 -0.0018363), wk = 0.0034014 k( 4) = ( 0.0416667 -0.0029421 -0.0027545), wk = 0.0034014 k( 5) = ( 0.0555556 -0.0039228 -0.0036727), wk = 0.0034014 k( 6) = ( 0.0694444 -0.0049035 -0.0045908), wk = 0.0034014 k( 7) = ( 0.0833333 -0.0058842 -0.0055090), wk = 0.0034014 k( 8) = ( 0.0972222 -0.0068649 -0.0064272), wk = 0.0034014 k( 9) = ( 0.1111111 -0.0078457 -0.0073453), wk = 0.0034014 k( 10) = ( 0.1250000 -0.0088264 -0.0082635), wk = 0.0034014 k( 11) = ( 0.1388889 -0.0098071 -0.0091816), wk = 0.0034014 k( 12) = ( 0.1527778 -0.0107878 -0.0100998), wk = 0.0034014 k( 13) = ( 0.1666667 -0.0117685 -0.0110180), wk = 0.0034014 k( 14) = ( 0.1805556 -0.0127492 -0.0119361), wk = 0.0034014 k( 15) = ( 0.1944444 -0.0137299 -0.0128543), wk = 0.0034014 k( 16) = ( 0.2083333 -0.0147106 -0.0137725), wk = 0.0034014 k( 17) = ( 0.2222222 -0.0156913 -0.0146906), wk = 0.0034014 k( 18) = ( 0.2361111 -0.0166720 -0.0156088), wk = 0.0034014 k( 19) = ( 0.2500000 -0.0176527 -0.0165270), wk = 0.0034014 k( 20) = ( 0.2638889 -0.0186334 -0.0174451), wk = 0.0034014 k( 21) = ( 0.2777778 -0.0196141 -0.0183633), wk = 0.0034014 k( 22) = ( 0.2916667 -0.0205948 -0.0192815), wk = 0.0034014 k( 23) = ( 0.3055556 -0.0215755 -0.0201996), wk = 0.0034014 k( 24) = ( 0.3194444 -0.0225562 -0.0211178), wk = 0.0034014 k( 25) = ( 0.3333333 -0.0235370 -0.0220360), wk = 0.0034014 k( 26) = ( 0.3472222 -0.0245177 -0.0229541), wk = 0.0034014 k( 27) = ( 0.3611111 -0.0254984 -0.0238723), wk = 0.0034014 k( 28) = ( 0.3750000 -0.0264791 -0.0247905), wk = 0.0034014 k( 29) = ( 0.3888889 -0.0274598 -0.0257086), wk = 0.0034014 k( 30) = ( 0.4027778 -0.0284405 -0.0266268), wk = 0.0034014 k( 31) = ( 0.4166667 -0.0294212 -0.0275449), wk = 0.0034014 k( 32) = ( 0.4305556 -0.0304019 -0.0284631), wk = 0.0034014 k( 33) = ( 0.4444444 -0.0313826 -0.0293813), wk = 0.0034014 k( 34) = ( 0.4583333 -0.0323633 -0.0302994), wk = 0.0034014 k( 35) = ( 0.4722222 -0.0333440 -0.0312176), wk = 0.0034014 k( 36) = ( 0.4861111 -0.0343247 -0.0321358), wk = 0.0034014 k( 37) = ( 0.5000000 -0.0353054 -0.0330539), wk = 0.0034014 k( 38) = ( 0.5000000 -0.0353054 -0.0330539), wk = 0.0034014 k( 39) = ( 0.5000000 -0.0257543 -0.0432557), wk = 0.0034014 k( 40) = ( 0.5000000 -0.0162031 -0.0534574), wk = 0.0034014 k( 41) = ( 0.5000000 -0.0066520 -0.0636591), wk = 0.0034014 k( 42) = ( 0.5000000 0.0028992 -0.0738609), wk = 0.0034014 k( 43) = ( 0.5000000 0.0124503 -0.0840626), wk = 0.0034014 k( 44) = ( 0.5000000 0.0220015 -0.0942643), wk = 0.0034014 k( 45) = ( 0.5000000 0.0315526 -0.1044661), wk = 0.0034014 k( 46) = ( 0.5000000 0.0411038 -0.1146678), wk = 0.0034014 k( 47) = ( 0.5000000 0.0506549 -0.1248695), wk = 0.0034014 k( 48) = ( 0.5000000 0.0602061 -0.1350712), wk = 0.0034014 k( 49) = ( 0.5000000 0.0697572 -0.1452730), wk = 0.0034014 k( 50) = ( 0.5000000 0.0793084 -0.1554747), wk = 0.0034014 k( 51) = ( 0.5000000 0.0888595 -0.1656765), wk = 0.0034014 k( 52) = ( 0.5000000 0.0984107 -0.1758782), wk = 0.0034014 k( 53) = ( 0.5000000 0.1079618 -0.1860799), wk = 0.0034014 k( 54) = ( 0.5000000 0.1175130 -0.1962816), wk = 0.0034014 k( 55) = ( 0.5000000 0.1270641 -0.2064834), wk = 0.0034014 k( 56) = ( 0.5000000 0.1366153 -0.2166851), wk = 0.0034014 k( 57) = ( 0.5000000 0.1461664 -0.2268868), wk = 0.0034014 k( 58) = ( 0.5000000 0.1557176 -0.2370886), wk = 0.0034014 k( 59) = ( 0.5000000 0.1652687 -0.2472903), wk = 0.0034014 k( 60) = ( 0.5000000 0.1748199 -0.2574920), wk = 0.0034014 k( 61) = ( 0.5000000 0.1843710 -0.2676938), wk = 0.0034014 k( 62) = ( 0.5000000 0.1939222 -0.2778955), wk = 0.0034014 k( 63) = ( 0.5000000 0.2034733 -0.2880972), wk = 0.0034014 k( 64) = ( 0.5000000 0.2130245 -0.2982990), wk = 0.0034014 k( 65) = ( 0.5000000 0.2225756 -0.3085007), wk = 0.0034014 k( 66) = ( 0.5000000 0.2321268 -0.3187024), wk = 0.0034014 k( 67) = ( 0.5000000 0.2416779 -0.3289041), wk = 0.0034014 k( 68) = ( 0.5000000 0.2512290 -0.3391059), wk = 0.0034014 k( 69) = ( 0.5000000 0.2607802 -0.3493076), wk = 0.0034014 k( 70) = ( 0.5000000 0.2703314 -0.3595094), wk = 0.0034014 k( 71) = ( 0.5000000 0.2798825 -0.3697111), wk = 0.0034014 k( 72) = ( 0.5000000 0.2894336 -0.3799128), wk = 0.0034014 k( 73) = ( 0.5000000 0.2989848 -0.3901145), wk = 0.0034014 k( 74) = ( 0.5000000 0.3085360 -0.4003163), wk = 0.0034014 k( 75) = ( 0.5000000 0.3180871 -0.4105180), wk = 0.0034014 k( 76) = ( 0.5000000 0.3276382 -0.4207197), wk = 0.0034014 k( 77) = ( 0.5000000 0.3371894 -0.4309215), wk = 0.0034014 k( 78) = ( 0.5000000 0.3467405 -0.4411232), wk = 0.0034014 k( 79) = ( 0.5000000 0.3562917 -0.4513249), wk = 0.0034014 k( 80) = ( 0.5000000 0.3658428 -0.4615267), wk = 0.0034014 k( 81) = ( 0.5000000 0.3753940 -0.4717284), wk = 0.0034014 k( 82) = ( 0.5000000 0.3849451 -0.4819301), wk = 0.0034014 k( 83) = ( 0.5000000 0.3944963 -0.4921319), wk = 0.0034014 k( 84) = ( 0.5000000 0.4040474 -0.5023336), wk = 0.0034014 k( 85) = ( 0.5617383 0.4615801 0.3701178), wk = 0.0034014 k( 86) = ( 0.5529186 0.4622029 0.3795618), wk = 0.0034014 k( 87) = ( 0.5440988 0.4628256 0.3890058), wk = 0.0034014 k( 88) = ( 0.5352790 0.4634484 0.3984498), wk = 0.0034014 k( 89) = ( 0.5264593 0.4640712 0.4078938), wk = 0.0034014 k( 90) = ( 0.5176395 0.4646940 0.4173377), wk = 0.0034014 k( 91) = ( 0.5088198 0.4653167 0.4267817), wk = 0.0034014 k( 92) = ( 0.5000000 0.4659395 0.4362257), wk = 0.0034014 k( 93) = ( 0.5000000 0.4659395 0.4362257), wk = 0.0034014 k( 94) = ( 0.4913793 0.4579061 0.4287046), wk = 0.0034014 k( 95) = ( 0.4827586 0.4498726 0.4211835), wk = 0.0034014 k( 96) = ( 0.4741379 0.4418392 0.4136623), wk = 0.0034014 k( 97) = ( 0.4655172 0.4338057 0.4061412), wk = 0.0034014 k( 98) = ( 0.4568966 0.4257723 0.3986201), wk = 0.0034014 k( 99) = ( 0.4482759 0.4177389 0.3910989), wk = 0.0034014 k( 100) = ( 0.4396552 0.4097054 0.3835778), wk = 0.0034014 k( 101) = ( 0.4310345 0.4016720 0.3760567), wk = 0.0034014 k( 102) = ( 0.4224138 0.3936385 0.3685355), wk = 0.0034014 k( 103) = ( 0.4137931 0.3856051 0.3610144), wk = 0.0034014 k( 104) = ( 0.4051724 0.3775717 0.3534933), wk = 0.0034014 k( 105) = ( 0.3965517 0.3695382 0.3459721), wk = 0.0034014 k( 106) = ( 0.3879310 0.3615048 0.3384510), wk = 0.0034014 k( 107) = ( 0.3793103 0.3534713 0.3309298), wk = 0.0034014 k( 108) = ( 0.3706897 0.3454379 0.3234087), wk = 0.0034014 k( 109) = ( 0.3620690 0.3374045 0.3158876), wk = 0.0034014 k( 110) = ( 0.3534483 0.3293710 0.3083665), wk = 0.0034014 k( 111) = ( 0.3448276 0.3213376 0.3008453), wk = 0.0034014 k( 112) = ( 0.3362069 0.3133041 0.2933242), wk = 0.0034014 k( 113) = ( 0.3275862 0.3052707 0.2858031), wk = 0.0034014 k( 114) = ( 0.3189655 0.2972373 0.2782819), wk = 0.0034014 k( 115) = ( 0.3103448 0.2892038 0.2707608), wk = 0.0034014 k( 116) = ( 0.3017241 0.2811704 0.2632397), wk = 0.0034014 k( 117) = ( 0.2931034 0.2731369 0.2557185), wk = 0.0034014 k( 118) = ( 0.2844828 0.2651035 0.2481974), wk = 0.0034014 k( 119) = ( 0.2758621 0.2570701 0.2406763), wk = 0.0034014 k( 120) = ( 0.2672414 0.2490366 0.2331551), wk = 0.0034014 k( 121) = ( 0.2586207 0.2410032 0.2256340), wk = 0.0034014 k( 122) = ( 0.2500000 0.2329697 0.2181129), wk = 0.0034014 k( 123) = ( 0.2413793 0.2249363 0.2105917), wk = 0.0034014 k( 124) = ( 0.2327586 0.2169029 0.2030706), wk = 0.0034014 k( 125) = ( 0.2241379 0.2088694 0.1955495), wk = 0.0034014 k( 126) = ( 0.2155172 0.2008360 0.1880283), wk = 0.0034014 k( 127) = ( 0.2068966 0.1928025 0.1805072), wk = 0.0034014 k( 128) = ( 0.1982759 0.1847691 0.1729861), wk = 0.0034014 k( 129) = ( 0.1896552 0.1767357 0.1654649), wk = 0.0034014 k( 130) = ( 0.1810345 0.1687022 0.1579438), wk = 0.0034014 k( 131) = ( 0.1724138 0.1606688 0.1504227), wk = 0.0034014 k( 132) = ( 0.1637931 0.1526353 0.1429015), wk = 0.0034014 k( 133) = ( 0.1551724 0.1446019 0.1353804), wk = 0.0034014 k( 134) = ( 0.1465517 0.1365685 0.1278593), wk = 0.0034014 k( 135) = ( 0.1379310 0.1285350 0.1203381), wk = 0.0034014 k( 136) = ( 0.1293103 0.1205016 0.1128170), wk = 0.0034014 k( 137) = ( 0.1206897 0.1124682 0.1052959), wk = 0.0034014 k( 138) = ( 0.1120690 0.1044347 0.0977747), wk = 0.0034014 k( 139) = ( 0.1034483 0.0964013 0.0902536), wk = 0.0034014 k( 140) = ( 0.0948276 0.0883678 0.0827325), wk = 0.0034014 k( 141) = ( 0.0862069 0.0803344 0.0752113), wk = 0.0034014 k( 142) = ( 0.0775862 0.0723010 0.0676902), wk = 0.0034014 k( 143) = ( 0.0689655 0.0642675 0.0601691), wk = 0.0034014 k( 144) = ( 0.0603448 0.0562341 0.0526479), wk = 0.0034014 k( 145) = ( 0.0517241 0.0482006 0.0451268), wk = 0.0034014 k( 146) = ( 0.0431035 0.0401672 0.0376057), wk = 0.0034014 k( 147) = ( 0.0344828 0.0321338 0.0300845), wk = 0.0034014 k( 148) = ( 0.0258621 0.0241003 0.0225634), wk = 0.0034014 k( 149) = ( 0.0172414 0.0160669 0.0150423), wk = 0.0034014 k( 150) = ( 0.0086207 0.0080334 0.0075211), wk = 0.0034014 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 152) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 153) = ( 0.0093826 -0.0006625 -0.0100467), wk = 0.0034014 k( 154) = ( 0.0187652 -0.0013250 -0.0200933), wk = 0.0034014 k( 155) = ( 0.0281478 -0.0019875 -0.0301400), wk = 0.0034014 k( 156) = ( 0.0375305 -0.0026501 -0.0401867), wk = 0.0034014 k( 157) = ( 0.0469131 -0.0033126 -0.0502334), wk = 0.0034014 k( 158) = ( 0.0562957 -0.0039751 -0.0602800), wk = 0.0034014 k( 159) = ( 0.0656783 -0.0046376 -0.0703267), wk = 0.0034014 k( 160) = ( 0.0750609 -0.0053001 -0.0803734), wk = 0.0034014 k( 161) = ( 0.0844436 -0.0059626 -0.0904200), wk = 0.0034014 k( 162) = ( 0.0938262 -0.0066251 -0.1004667), wk = 0.0034014 k( 163) = ( 0.1032088 -0.0072877 -0.1105134), wk = 0.0034014 k( 164) = ( 0.1125914 -0.0079502 -0.1205601), wk = 0.0034014 k( 165) = ( 0.1219740 -0.0086127 -0.1306067), wk = 0.0034014 k( 166) = ( 0.1313566 -0.0092752 -0.1406534), wk = 0.0034014 k( 167) = ( 0.1407393 -0.0099377 -0.1507001), wk = 0.0034014 k( 168) = ( 0.1501219 -0.0106002 -0.1607468), wk = 0.0034014 k( 169) = ( 0.1595045 -0.0112627 -0.1707934), wk = 0.0034014 k( 170) = ( 0.1688871 -0.0119253 -0.1808401), wk = 0.0034014 k( 171) = ( 0.1782697 -0.0125878 -0.1908868), wk = 0.0034014 k( 172) = ( 0.1876523 -0.0132503 -0.2009334), wk = 0.0034014 k( 173) = ( 0.1970349 -0.0139128 -0.2109801), wk = 0.0034014 k( 174) = ( 0.2064176 -0.0145753 -0.2210268), wk = 0.0034014 k( 175) = ( 0.2158002 -0.0152378 -0.2310734), wk = 0.0034014 k( 176) = ( 0.2251828 -0.0159003 -0.2411201), wk = 0.0034014 k( 177) = ( 0.2345654 -0.0165629 -0.2511668), wk = 0.0034014 k( 178) = ( 0.2439480 -0.0172254 -0.2612135), wk = 0.0034014 k( 179) = ( 0.2533306 -0.0178879 -0.2712601), wk = 0.0034014 k( 180) = ( 0.2627133 -0.0185504 -0.2813068), wk = 0.0034014 k( 181) = ( 0.2720959 -0.0192129 -0.2913535), wk = 0.0034014 k( 182) = ( 0.2814785 -0.0198754 -0.3014002), wk = 0.0034014 k( 183) = ( 0.2908611 -0.0205380 -0.3114468), wk = 0.0034014 k( 184) = ( 0.3002437 -0.0212005 -0.3214935), wk = 0.0034014 k( 185) = ( 0.3096263 -0.0218630 -0.3315402), wk = 0.0034014 k( 186) = ( 0.3190090 -0.0225255 -0.3415868), wk = 0.0034014 k( 187) = ( 0.3283916 -0.0231880 -0.3516335), wk = 0.0034014 k( 188) = ( 0.3377742 -0.0238505 -0.3616802), wk = 0.0034014 k( 189) = ( 0.3471568 -0.0245130 -0.3717269), wk = 0.0034014 k( 190) = ( 0.3565394 -0.0251756 -0.3817735), wk = 0.0034014 k( 191) = ( 0.3659220 -0.0258381 -0.3918202), wk = 0.0034014 k( 192) = ( 0.3753047 -0.0265006 -0.4018669), wk = 0.0034014 k( 193) = ( 0.3846873 -0.0271631 -0.4119135), wk = 0.0034014 k( 194) = ( 0.3940699 -0.0278256 -0.4219602), wk = 0.0034014 k( 195) = ( 0.4034525 -0.0284881 -0.4320069), wk = 0.0034014 k( 196) = ( 0.4128351 -0.0291506 -0.4420536), wk = 0.0034014 k( 197) = ( 0.4222178 -0.0298132 -0.4521002), wk = 0.0034014 k( 198) = ( 0.4316004 -0.0304757 -0.4621469), wk = 0.0034014 k( 199) = ( 0.4409830 -0.0311382 -0.4721936), wk = 0.0034014 k( 200) = ( 0.4503656 -0.0318007 -0.4822402), wk = 0.0034014 k( 201) = ( 0.4597482 -0.0324632 -0.4922869), wk = 0.0034014 k( 202) = ( 0.4691308 -0.0331257 -0.5023336), wk = 0.0034014 k( 203) = ( 0.5308692 0.4328138 -0.0661079), wk = 0.0034014 k( 204) = ( 0.5231519 0.4410952 -0.0661079), wk = 0.0034014 k( 205) = ( 0.5154346 0.4493766 -0.0661079), wk = 0.0034014 k( 206) = ( 0.5077173 0.4576581 -0.0661079), wk = 0.0034014 k( 207) = ( 0.5000000 0.4659395 -0.0661079), wk = 0.0034014 k( 208) = ( 0.5000000 0.4659395 -0.0661079), wk = 0.0034014 k( 209) = ( 0.5009647 0.4668384 -0.0524758), wk = 0.0034014 k( 210) = ( 0.5019293 0.4677374 -0.0388438), wk = 0.0034014 k( 211) = ( 0.5028940 0.4686363 -0.0252117), wk = 0.0034014 k( 212) = ( 0.5038586 0.4695353 -0.0115797), wk = 0.0034014 k( 213) = ( 0.5048233 0.4704342 0.0020524), wk = 0.0034014 k( 214) = ( 0.5057880 0.4713332 0.0156844), wk = 0.0034014 k( 215) = ( 0.5067526 0.4722321 0.0293165), wk = 0.0034014 k( 216) = ( 0.5077173 0.4731311 0.0429486), wk = 0.0034014 k( 217) = ( 0.5086820 0.4740300 0.0565806), wk = 0.0034014 k( 218) = ( 0.5096466 0.4749290 0.0702127), wk = 0.0034014 k( 219) = ( 0.5106113 0.4758279 0.0838447), wk = 0.0034014 k( 220) = ( 0.5115759 0.4767269 0.0974768), wk = 0.0034014 k( 221) = ( 0.5125406 0.4776258 0.1111088), wk = 0.0034014 k( 222) = ( 0.5135053 0.4785248 0.1247409), wk = 0.0034014 k( 223) = ( 0.5144699 0.4794237 0.1383729), wk = 0.0034014 k( 224) = ( 0.5154346 0.4803227 0.1520050), wk = 0.0034014 k( 225) = ( 0.5163992 0.4812216 0.1656370), wk = 0.0034014 k( 226) = ( 0.5173639 0.4821206 0.1792691), wk = 0.0034014 k( 227) = ( 0.5183286 0.4830195 0.1929011), wk = 0.0034014 k( 228) = ( 0.5192932 0.4839185 0.2065332), wk = 0.0034014 k( 229) = ( 0.5202579 0.4848174 0.2201653), wk = 0.0034014 k( 230) = ( 0.5212225 0.4857163 0.2337973), wk = 0.0034014 k( 231) = ( 0.5221872 0.4866153 0.2474294), wk = 0.0034014 k( 232) = ( 0.5231519 0.4875142 0.2610614), wk = 0.0034014 k( 233) = ( 0.5241165 0.4884132 0.2746935), wk = 0.0034014 k( 234) = ( 0.5250812 0.4893121 0.2883255), wk = 0.0034014 k( 235) = ( 0.5260459 0.4902111 0.3019576), wk = 0.0034014 k( 236) = ( 0.5270105 0.4911100 0.3155896), wk = 0.0034014 k( 237) = ( 0.5279752 0.4920090 0.3292217), wk = 0.0034014 k( 238) = ( 0.5289398 0.4929079 0.3428537), wk = 0.0034014 k( 239) = ( 0.5299045 0.4938069 0.3564858), wk = 0.0034014 k( 240) = ( 0.5308692 0.4947058 0.3701178), wk = 0.0034014 k( 241) = ( 0.5308692 0.4947058 0.3701178), wk = 0.0034014 k( 242) = ( 0.5257243 0.4899114 0.3811358), wk = 0.0034014 k( 243) = ( 0.5205795 0.4851171 0.3921538), wk = 0.0034014 k( 244) = ( 0.5154346 0.4803227 0.4031718), wk = 0.0034014 k( 245) = ( 0.5102897 0.4755283 0.4141898), wk = 0.0034014 k( 246) = ( 0.5051449 0.4707339 0.4252077), wk = 0.0034014 k( 247) = ( 0.5000000 0.4659395 0.4362257), wk = 0.0034014 k( 248) = ( 0.5000000 -0.0353054 -0.0330539), wk = 0.0034014 k( 249) = ( 0.5013421 -0.0251763 -0.0235708), wk = 0.0034014 k( 250) = ( 0.5026843 -0.0150472 -0.0140876), wk = 0.0034014 k( 251) = ( 0.5040264 -0.0049181 -0.0046044), wk = 0.0034014 k( 252) = ( 0.5053686 0.0052111 0.0048787), wk = 0.0034014 k( 253) = ( 0.5067107 0.0153402 0.0143619), wk = 0.0034014 k( 254) = ( 0.5080528 0.0254693 0.0238451), wk = 0.0034014 k( 255) = ( 0.5093950 0.0355984 0.0333282), wk = 0.0034014 k( 256) = ( 0.5107371 0.0457275 0.0428114), wk = 0.0034014 k( 257) = ( 0.5120792 0.0558567 0.0522946), wk = 0.0034014 k( 258) = ( 0.5134214 0.0659858 0.0617777), wk = 0.0034014 k( 259) = ( 0.5147635 0.0761149 0.0712609), wk = 0.0034014 k( 260) = ( 0.5161056 0.0862440 0.0807441), wk = 0.0034014 k( 261) = ( 0.5174478 0.0963731 0.0902272), wk = 0.0034014 k( 262) = ( 0.5187899 0.1065022 0.0997104), wk = 0.0034014 k( 263) = ( 0.5201321 0.1166314 0.1091936), wk = 0.0034014 k( 264) = ( 0.5214742 0.1267605 0.1186767), wk = 0.0034014 k( 265) = ( 0.5228163 0.1368896 0.1281599), wk = 0.0034014 k( 266) = ( 0.5241585 0.1470187 0.1376431), wk = 0.0034014 k( 267) = ( 0.5255006 0.1571478 0.1471263), wk = 0.0034014 k( 268) = ( 0.5268428 0.1672770 0.1566094), wk = 0.0034014 k( 269) = ( 0.5281849 0.1774061 0.1660926), wk = 0.0034014 k( 270) = ( 0.5295270 0.1875352 0.1755758), wk = 0.0034014 k( 271) = ( 0.5308692 0.1976643 0.1850589), wk = 0.0034014 k( 272) = ( 0.5322113 0.2077934 0.1945421), wk = 0.0034014 k( 273) = ( 0.5335534 0.2179226 0.2040253), wk = 0.0034014 k( 274) = ( 0.5348956 0.2280517 0.2135084), wk = 0.0034014 k( 275) = ( 0.5362377 0.2381808 0.2229916), wk = 0.0034014 k( 276) = ( 0.5375799 0.2483099 0.2324748), wk = 0.0034014 k( 277) = ( 0.5389220 0.2584390 0.2419579), wk = 0.0034014 k( 278) = ( 0.5402641 0.2685682 0.2514411), wk = 0.0034014 k( 279) = ( 0.5416063 0.2786973 0.2609243), wk = 0.0034014 k( 280) = ( 0.5429484 0.2888264 0.2704074), wk = 0.0034014 k( 281) = ( 0.5442906 0.2989555 0.2798906), wk = 0.0034014 k( 282) = ( 0.5456327 0.3090846 0.2893738), wk = 0.0034014 k( 283) = ( 0.5469748 0.3192138 0.2988569), wk = 0.0034014 k( 284) = ( 0.5483170 0.3293429 0.3083401), wk = 0.0034014 k( 285) = ( 0.5496591 0.3394720 0.3178233), wk = 0.0034014 k( 286) = ( 0.5510012 0.3496011 0.3273064), wk = 0.0034014 k( 287) = ( 0.5523434 0.3597302 0.3367896), wk = 0.0034014 k( 288) = ( 0.5536855 0.3698594 0.3462728), wk = 0.0034014 k( 289) = ( 0.5550276 0.3799885 0.3557559), wk = 0.0034014 k( 290) = ( 0.5563698 0.3901176 0.3652391), wk = 0.0034014 k( 291) = ( 0.5577119 0.4002467 0.3747223), wk = 0.0034014 k( 292) = ( 0.5590541 0.4103758 0.3842054), wk = 0.0034014 k( 293) = ( 0.5603962 0.4205049 0.3936886), wk = 0.0034014 k( 294) = ( 0.5617383 0.4306341 0.4031718), wk = 0.0034014 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0138889 0.0000000 0.0000000), wk = 0.0034014 k( 3) = ( 0.0277778 0.0000000 0.0000000), wk = 0.0034014 k( 4) = ( 0.0416667 0.0000000 0.0000000), wk = 0.0034014 k( 5) = ( 0.0555556 0.0000000 0.0000000), wk = 0.0034014 k( 6) = ( 0.0694444 0.0000000 0.0000000), wk = 0.0034014 k( 7) = ( 0.0833333 0.0000000 0.0000000), wk = 0.0034014 k( 8) = ( 0.0972222 0.0000000 0.0000000), wk = 0.0034014 k( 9) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0034014 k( 10) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0034014 k( 11) = ( 0.1388889 0.0000000 0.0000000), wk = 0.0034014 k( 12) = ( 0.1527778 0.0000000 0.0000000), wk = 0.0034014 k( 13) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0034014 k( 14) = ( 0.1805556 0.0000000 0.0000000), wk = 0.0034014 k( 15) = ( 0.1944444 0.0000000 0.0000000), wk = 0.0034014 k( 16) = ( 0.2083333 0.0000000 0.0000000), wk = 0.0034014 k( 17) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0034014 k( 18) = ( 0.2361111 0.0000000 0.0000000), wk = 0.0034014 k( 19) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0034014 k( 20) = ( 0.2638889 0.0000000 0.0000000), wk = 0.0034014 k( 21) = ( 0.2777778 0.0000000 0.0000000), wk = 0.0034014 k( 22) = ( 0.2916667 0.0000000 0.0000000), wk = 0.0034014 k( 23) = ( 0.3055556 0.0000000 0.0000000), wk = 0.0034014 k( 24) = ( 0.3194444 0.0000000 0.0000000), wk = 0.0034014 k( 25) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0034014 k( 26) = ( 0.3472222 0.0000000 0.0000000), wk = 0.0034014 k( 27) = ( 0.3611111 0.0000000 0.0000000), wk = 0.0034014 k( 28) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0034014 k( 29) = ( 0.3888889 0.0000000 0.0000000), wk = 0.0034014 k( 30) = ( 0.4027778 0.0000000 0.0000000), wk = 0.0034014 k( 31) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0034014 k( 32) = ( 0.4305556 0.0000000 0.0000000), wk = 0.0034014 k( 33) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0034014 k( 34) = ( 0.4583333 0.0000000 0.0000000), wk = 0.0034014 k( 35) = ( 0.4722222 0.0000000 0.0000000), wk = 0.0034014 k( 36) = ( 0.4861111 0.0000000 0.0000000), wk = 0.0034014 k( 37) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034014 k( 38) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034014 k( 39) = ( 0.5000000 0.0095274 -0.0095274), wk = 0.0034014 k( 40) = ( 0.5000000 0.0190549 -0.0190549), wk = 0.0034014 k( 41) = ( 0.5000000 0.0285823 -0.0285823), wk = 0.0034014 k( 42) = ( 0.5000000 0.0381097 -0.0381097), wk = 0.0034014 k( 43) = ( 0.5000000 0.0476371 -0.0476371), wk = 0.0034014 k( 44) = ( 0.5000000 0.0571646 -0.0571646), wk = 0.0034014 k( 45) = ( 0.5000000 0.0666920 -0.0666920), wk = 0.0034014 k( 46) = ( 0.5000000 0.0762194 -0.0762194), wk = 0.0034014 k( 47) = ( 0.5000000 0.0857469 -0.0857468), wk = 0.0034014 k( 48) = ( 0.5000000 0.0952743 -0.0952743), wk = 0.0034014 k( 49) = ( 0.5000000 0.1048017 -0.1048017), wk = 0.0034014 k( 50) = ( 0.5000000 0.1143291 -0.1143291), wk = 0.0034014 k( 51) = ( 0.5000000 0.1238566 -0.1238566), wk = 0.0034014 k( 52) = ( 0.5000000 0.1333840 -0.1333840), wk = 0.0034014 k( 53) = ( 0.5000000 0.1429114 -0.1429114), wk = 0.0034014 k( 54) = ( 0.5000000 0.1524388 -0.1524388), wk = 0.0034014 k( 55) = ( 0.5000000 0.1619663 -0.1619663), wk = 0.0034014 k( 56) = ( 0.5000000 0.1714937 -0.1714937), wk = 0.0034014 k( 57) = ( 0.5000000 0.1810211 -0.1810211), wk = 0.0034014 k( 58) = ( 0.5000000 0.1905486 -0.1905486), wk = 0.0034014 k( 59) = ( 0.5000000 0.2000760 -0.2000760), wk = 0.0034014 k( 60) = ( 0.5000000 0.2096034 -0.2096034), wk = 0.0034014 k( 61) = ( 0.5000000 0.2191308 -0.2191308), wk = 0.0034014 k( 62) = ( 0.5000000 0.2286583 -0.2286583), wk = 0.0034014 k( 63) = ( 0.5000000 0.2381857 -0.2381857), wk = 0.0034014 k( 64) = ( 0.5000000 0.2477131 -0.2477131), wk = 0.0034014 k( 65) = ( 0.5000000 0.2572405 -0.2572405), wk = 0.0034014 k( 66) = ( 0.5000000 0.2667680 -0.2667680), wk = 0.0034014 k( 67) = ( 0.5000000 0.2762954 -0.2762954), wk = 0.0034014 k( 68) = ( 0.5000000 0.2858228 -0.2858228), wk = 0.0034014 k( 69) = ( 0.5000000 0.2953502 -0.2953503), wk = 0.0034014 k( 70) = ( 0.5000000 0.3048777 -0.3048777), wk = 0.0034014 k( 71) = ( 0.5000000 0.3144051 -0.3144051), wk = 0.0034014 k( 72) = ( 0.5000000 0.3239325 -0.3239325), wk = 0.0034014 k( 73) = ( 0.5000000 0.3334600 -0.3334600), wk = 0.0034014 k( 74) = ( 0.5000000 0.3429874 -0.3429874), wk = 0.0034014 k( 75) = ( 0.5000000 0.3525148 -0.3525148), wk = 0.0034014 k( 76) = ( 0.5000000 0.3620422 -0.3620422), wk = 0.0034014 k( 77) = ( 0.5000000 0.3715697 -0.3715697), wk = 0.0034014 k( 78) = ( 0.5000000 0.3810971 -0.3810971), wk = 0.0034014 k( 79) = ( 0.5000000 0.3906245 -0.3906245), wk = 0.0034014 k( 80) = ( 0.5000000 0.4001519 -0.4001519), wk = 0.0034014 k( 81) = ( 0.5000000 0.4096794 -0.4096794), wk = 0.0034014 k( 82) = ( 0.5000000 0.4192068 -0.4192068), wk = 0.0034014 k( 83) = ( 0.5000000 0.4287342 -0.4287342), wk = 0.0034014 k( 84) = ( 0.5000000 0.4382617 -0.4382617), wk = 0.0034014 k( 85) = ( 0.5617383 0.5000000 0.4382617), wk = 0.0034014 k( 86) = ( 0.5529186 0.5000000 0.4470814), wk = 0.0034014 k( 87) = ( 0.5440988 0.5000000 0.4559012), wk = 0.0034014 k( 88) = ( 0.5352790 0.5000000 0.4647210), wk = 0.0034014 k( 89) = ( 0.5264593 0.5000000 0.4735407), wk = 0.0034014 k( 90) = ( 0.5176395 0.5000000 0.4823605), wk = 0.0034014 k( 91) = ( 0.5088198 0.5000000 0.4911802), wk = 0.0034014 k( 92) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 k( 93) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 k( 94) = ( 0.4913793 0.4913793 0.4913793), wk = 0.0034014 k( 95) = ( 0.4827586 0.4827586 0.4827586), wk = 0.0034014 k( 96) = ( 0.4741379 0.4741379 0.4741379), wk = 0.0034014 k( 97) = ( 0.4655172 0.4655172 0.4655172), wk = 0.0034014 k( 98) = ( 0.4568966 0.4568966 0.4568966), wk = 0.0034014 k( 99) = ( 0.4482759 0.4482759 0.4482759), wk = 0.0034014 k( 100) = ( 0.4396552 0.4396552 0.4396552), wk = 0.0034014 k( 101) = ( 0.4310345 0.4310345 0.4310345), wk = 0.0034014 k( 102) = ( 0.4224138 0.4224138 0.4224138), wk = 0.0034014 k( 103) = ( 0.4137931 0.4137931 0.4137931), wk = 0.0034014 k( 104) = ( 0.4051724 0.4051724 0.4051724), wk = 0.0034014 k( 105) = ( 0.3965517 0.3965517 0.3965517), wk = 0.0034014 k( 106) = ( 0.3879310 0.3879310 0.3879310), wk = 0.0034014 k( 107) = ( 0.3793103 0.3793103 0.3793103), wk = 0.0034014 k( 108) = ( 0.3706897 0.3706897 0.3706897), wk = 0.0034014 k( 109) = ( 0.3620690 0.3620690 0.3620690), wk = 0.0034014 k( 110) = ( 0.3534483 0.3534483 0.3534483), wk = 0.0034014 k( 111) = ( 0.3448276 0.3448276 0.3448276), wk = 0.0034014 k( 112) = ( 0.3362069 0.3362069 0.3362069), wk = 0.0034014 k( 113) = ( 0.3275862 0.3275862 0.3275862), wk = 0.0034014 k( 114) = ( 0.3189655 0.3189655 0.3189655), wk = 0.0034014 k( 115) = ( 0.3103448 0.3103448 0.3103448), wk = 0.0034014 k( 116) = ( 0.3017241 0.3017241 0.3017241), wk = 0.0034014 k( 117) = ( 0.2931034 0.2931034 0.2931035), wk = 0.0034014 k( 118) = ( 0.2844828 0.2844828 0.2844828), wk = 0.0034014 k( 119) = ( 0.2758621 0.2758621 0.2758621), wk = 0.0034014 k( 120) = ( 0.2672414 0.2672414 0.2672414), wk = 0.0034014 k( 121) = ( 0.2586207 0.2586207 0.2586207), wk = 0.0034014 k( 122) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034014 k( 123) = ( 0.2413793 0.2413793 0.2413793), wk = 0.0034014 k( 124) = ( 0.2327586 0.2327586 0.2327586), wk = 0.0034014 k( 125) = ( 0.2241379 0.2241379 0.2241379), wk = 0.0034014 k( 126) = ( 0.2155172 0.2155172 0.2155172), wk = 0.0034014 k( 127) = ( 0.2068966 0.2068966 0.2068966), wk = 0.0034014 k( 128) = ( 0.1982759 0.1982759 0.1982759), wk = 0.0034014 k( 129) = ( 0.1896552 0.1896552 0.1896552), wk = 0.0034014 k( 130) = ( 0.1810345 0.1810345 0.1810345), wk = 0.0034014 k( 131) = ( 0.1724138 0.1724138 0.1724138), wk = 0.0034014 k( 132) = ( 0.1637931 0.1637931 0.1637931), wk = 0.0034014 k( 133) = ( 0.1551724 0.1551724 0.1551724), wk = 0.0034014 k( 134) = ( 0.1465517 0.1465517 0.1465517), wk = 0.0034014 k( 135) = ( 0.1379310 0.1379310 0.1379310), wk = 0.0034014 k( 136) = ( 0.1293103 0.1293103 0.1293103), wk = 0.0034014 k( 137) = ( 0.1206897 0.1206897 0.1206897), wk = 0.0034014 k( 138) = ( 0.1120690 0.1120690 0.1120690), wk = 0.0034014 k( 139) = ( 0.1034483 0.1034483 0.1034483), wk = 0.0034014 k( 140) = ( 0.0948276 0.0948276 0.0948276), wk = 0.0034014 k( 141) = ( 0.0862069 0.0862069 0.0862069), wk = 0.0034014 k( 142) = ( 0.0775862 0.0775862 0.0775862), wk = 0.0034014 k( 143) = ( 0.0689655 0.0689655 0.0689655), wk = 0.0034014 k( 144) = ( 0.0603448 0.0603448 0.0603448), wk = 0.0034014 k( 145) = ( 0.0517241 0.0517241 0.0517241), wk = 0.0034014 k( 146) = ( 0.0431035 0.0431035 0.0431035), wk = 0.0034014 k( 147) = ( 0.0344828 0.0344828 0.0344828), wk = 0.0034014 k( 148) = ( 0.0258621 0.0258621 0.0258621), wk = 0.0034014 k( 149) = ( 0.0172414 0.0172414 0.0172414), wk = 0.0034014 k( 150) = ( 0.0086207 0.0086207 0.0086207), wk = 0.0034014 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 152) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 153) = ( 0.0093826 0.0000000 -0.0093826), wk = 0.0034014 k( 154) = ( 0.0187652 0.0000000 -0.0187652), wk = 0.0034014 k( 155) = ( 0.0281478 0.0000000 -0.0281479), wk = 0.0034014 k( 156) = ( 0.0375305 0.0000000 -0.0375305), wk = 0.0034014 k( 157) = ( 0.0469131 0.0000000 -0.0469131), wk = 0.0034014 k( 158) = ( 0.0562957 0.0000000 -0.0562957), wk = 0.0034014 k( 159) = ( 0.0656783 0.0000000 -0.0656783), wk = 0.0034014 k( 160) = ( 0.0750609 0.0000000 -0.0750609), wk = 0.0034014 k( 161) = ( 0.0844436 0.0000000 -0.0844436), wk = 0.0034014 k( 162) = ( 0.0938262 0.0000000 -0.0938262), wk = 0.0034014 k( 163) = ( 0.1032088 0.0000000 -0.1032088), wk = 0.0034014 k( 164) = ( 0.1125914 0.0000000 -0.1125914), wk = 0.0034014 k( 165) = ( 0.1219740 0.0000000 -0.1219740), wk = 0.0034014 k( 166) = ( 0.1313566 0.0000000 -0.1313566), wk = 0.0034014 k( 167) = ( 0.1407393 0.0000000 -0.1407393), wk = 0.0034014 k( 168) = ( 0.1501219 0.0000000 -0.1501219), wk = 0.0034014 k( 169) = ( 0.1595045 0.0000000 -0.1595045), wk = 0.0034014 k( 170) = ( 0.1688871 0.0000000 -0.1688871), wk = 0.0034014 k( 171) = ( 0.1782697 0.0000000 -0.1782697), wk = 0.0034014 k( 172) = ( 0.1876523 0.0000000 -0.1876523), wk = 0.0034014 k( 173) = ( 0.1970349 0.0000000 -0.1970349), wk = 0.0034014 k( 174) = ( 0.2064176 0.0000000 -0.2064176), wk = 0.0034014 k( 175) = ( 0.2158002 0.0000000 -0.2158002), wk = 0.0034014 k( 176) = ( 0.2251828 0.0000000 -0.2251828), wk = 0.0034014 k( 177) = ( 0.2345654 0.0000000 -0.2345654), wk = 0.0034014 k( 178) = ( 0.2439480 0.0000000 -0.2439480), wk = 0.0034014 k( 179) = ( 0.2533306 0.0000000 -0.2533306), wk = 0.0034014 k( 180) = ( 0.2627133 0.0000000 -0.2627133), wk = 0.0034014 k( 181) = ( 0.2720959 0.0000000 -0.2720959), wk = 0.0034014 k( 182) = ( 0.2814785 0.0000000 -0.2814785), wk = 0.0034014 k( 183) = ( 0.2908611 0.0000000 -0.2908611), wk = 0.0034014 k( 184) = ( 0.3002437 0.0000000 -0.3002437), wk = 0.0034014 k( 185) = ( 0.3096263 0.0000000 -0.3096264), wk = 0.0034014 k( 186) = ( 0.3190090 0.0000000 -0.3190090), wk = 0.0034014 k( 187) = ( 0.3283916 0.0000000 -0.3283916), wk = 0.0034014 k( 188) = ( 0.3377742 0.0000000 -0.3377742), wk = 0.0034014 k( 189) = ( 0.3471568 0.0000000 -0.3471568), wk = 0.0034014 k( 190) = ( 0.3565394 0.0000000 -0.3565394), wk = 0.0034014 k( 191) = ( 0.3659220 0.0000000 -0.3659220), wk = 0.0034014 k( 192) = ( 0.3753047 0.0000000 -0.3753047), wk = 0.0034014 k( 193) = ( 0.3846873 0.0000000 -0.3846873), wk = 0.0034014 k( 194) = ( 0.3940699 0.0000000 -0.3940699), wk = 0.0034014 k( 195) = ( 0.4034525 0.0000000 -0.4034525), wk = 0.0034014 k( 196) = ( 0.4128351 0.0000000 -0.4128351), wk = 0.0034014 k( 197) = ( 0.4222178 0.0000000 -0.4222178), wk = 0.0034014 k( 198) = ( 0.4316004 0.0000000 -0.4316004), wk = 0.0034014 k( 199) = ( 0.4409830 0.0000000 -0.4409830), wk = 0.0034014 k( 200) = ( 0.4503656 0.0000000 -0.4503656), wk = 0.0034014 k( 201) = ( 0.4597482 0.0000000 -0.4597482), wk = 0.0034014 k( 202) = ( 0.4691308 0.0000000 -0.4691308), wk = 0.0034014 k( 203) = ( 0.5308692 0.4691308 0.0000000), wk = 0.0034014 k( 204) = ( 0.5231519 0.4768481 0.0000000), wk = 0.0034014 k( 205) = ( 0.5154346 0.4845654 0.0000000), wk = 0.0034014 k( 206) = ( 0.5077173 0.4922827 0.0000000), wk = 0.0034014 k( 207) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034014 k( 208) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034014 k( 209) = ( 0.5009647 0.5009647 0.0136957), wk = 0.0034014 k( 210) = ( 0.5019293 0.5019293 0.0273913), wk = 0.0034014 k( 211) = ( 0.5028940 0.5028940 0.0410870), wk = 0.0034014 k( 212) = ( 0.5038586 0.5038586 0.0547827), wk = 0.0034014 k( 213) = ( 0.5048233 0.5048233 0.0684784), wk = 0.0034014 k( 214) = ( 0.5057880 0.5057880 0.0821741), wk = 0.0034014 k( 215) = ( 0.5067526 0.5067526 0.0958697), wk = 0.0034014 k( 216) = ( 0.5077173 0.5077173 0.1095654), wk = 0.0034014 k( 217) = ( 0.5086820 0.5086820 0.1232611), wk = 0.0034014 k( 218) = ( 0.5096466 0.5096466 0.1369568), wk = 0.0034014 k( 219) = ( 0.5106113 0.5106113 0.1506525), wk = 0.0034014 k( 220) = ( 0.5115759 0.5115759 0.1643481), wk = 0.0034014 k( 221) = ( 0.5125406 0.5125406 0.1780438), wk = 0.0034014 k( 222) = ( 0.5135053 0.5135053 0.1917395), wk = 0.0034014 k( 223) = ( 0.5144699 0.5144699 0.2054352), wk = 0.0034014 k( 224) = ( 0.5154346 0.5154346 0.2191308), wk = 0.0034014 k( 225) = ( 0.5163992 0.5163992 0.2328265), wk = 0.0034014 k( 226) = ( 0.5173639 0.5173639 0.2465222), wk = 0.0034014 k( 227) = ( 0.5183286 0.5183286 0.2602179), wk = 0.0034014 k( 228) = ( 0.5192932 0.5192932 0.2739135), wk = 0.0034014 k( 229) = ( 0.5202579 0.5202579 0.2876092), wk = 0.0034014 k( 230) = ( 0.5212225 0.5212225 0.3013049), wk = 0.0034014 k( 231) = ( 0.5221872 0.5221872 0.3150006), wk = 0.0034014 k( 232) = ( 0.5231519 0.5231519 0.3286963), wk = 0.0034014 k( 233) = ( 0.5241165 0.5241165 0.3423919), wk = 0.0034014 k( 234) = ( 0.5250812 0.5250812 0.3560876), wk = 0.0034014 k( 235) = ( 0.5260459 0.5260459 0.3697833), wk = 0.0034014 k( 236) = ( 0.5270105 0.5270105 0.3834790), wk = 0.0034014 k( 237) = ( 0.5279752 0.5279752 0.3971746), wk = 0.0034014 k( 238) = ( 0.5289398 0.5289398 0.4108703), wk = 0.0034014 k( 239) = ( 0.5299045 0.5299045 0.4245660), wk = 0.0034014 k( 240) = ( 0.5308692 0.5308692 0.4382617), wk = 0.0034014 k( 241) = ( 0.5308692 0.5308692 0.4382617), wk = 0.0034014 k( 242) = ( 0.5257243 0.5257243 0.4485514), wk = 0.0034014 k( 243) = ( 0.5205795 0.5205795 0.4588411), wk = 0.0034014 k( 244) = ( 0.5154346 0.5154346 0.4691308), wk = 0.0034014 k( 245) = ( 0.5102897 0.5102897 0.4794206), wk = 0.0034014 k( 246) = ( 0.5051449 0.5051449 0.4897103), wk = 0.0034014 k( 247) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 k( 248) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034014 k( 249) = ( 0.5013421 0.0101985 0.0101985), wk = 0.0034014 k( 250) = ( 0.5026843 0.0203970 0.0203970), wk = 0.0034014 k( 251) = ( 0.5040264 0.0305955 0.0305955), wk = 0.0034014 k( 252) = ( 0.5053686 0.0407940 0.0407940), wk = 0.0034014 k( 253) = ( 0.5067107 0.0509925 0.0509925), wk = 0.0034014 k( 254) = ( 0.5080528 0.0611910 0.0611910), wk = 0.0034014 k( 255) = ( 0.5093950 0.0713895 0.0713895), wk = 0.0034014 k( 256) = ( 0.5107371 0.0815880 0.0815880), wk = 0.0034014 k( 257) = ( 0.5120792 0.0917865 0.0917865), wk = 0.0034014 k( 258) = ( 0.5134214 0.1019850 0.1019850), wk = 0.0034014 k( 259) = ( 0.5147635 0.1121835 0.1121835), wk = 0.0034014 k( 260) = ( 0.5161056 0.1223820 0.1223820), wk = 0.0034014 k( 261) = ( 0.5174478 0.1325804 0.1325804), wk = 0.0034014 k( 262) = ( 0.5187899 0.1427789 0.1427789), wk = 0.0034014 k( 263) = ( 0.5201321 0.1529774 0.1529774), wk = 0.0034014 k( 264) = ( 0.5214742 0.1631759 0.1631759), wk = 0.0034014 k( 265) = ( 0.5228163 0.1733744 0.1733744), wk = 0.0034014 k( 266) = ( 0.5241585 0.1835729 0.1835729), wk = 0.0034014 k( 267) = ( 0.5255006 0.1937714 0.1937714), wk = 0.0034014 k( 268) = ( 0.5268428 0.2039699 0.2039699), wk = 0.0034014 k( 269) = ( 0.5281849 0.2141684 0.2141684), wk = 0.0034014 k( 270) = ( 0.5295270 0.2243669 0.2243669), wk = 0.0034014 k( 271) = ( 0.5308692 0.2345654 0.2345654), wk = 0.0034014 k( 272) = ( 0.5322113 0.2447639 0.2447639), wk = 0.0034014 k( 273) = ( 0.5335534 0.2549624 0.2549624), wk = 0.0034014 k( 274) = ( 0.5348956 0.2651609 0.2651609), wk = 0.0034014 k( 275) = ( 0.5362377 0.2753594 0.2753594), wk = 0.0034014 k( 276) = ( 0.5375799 0.2855579 0.2855579), wk = 0.0034014 k( 277) = ( 0.5389220 0.2957564 0.2957564), wk = 0.0034014 k( 278) = ( 0.5402641 0.3059549 0.3059549), wk = 0.0034014 k( 279) = ( 0.5416063 0.3161534 0.3161534), wk = 0.0034014 k( 280) = ( 0.5429484 0.3263519 0.3263519), wk = 0.0034014 k( 281) = ( 0.5442906 0.3365504 0.3365504), wk = 0.0034014 k( 282) = ( 0.5456327 0.3467489 0.3467489), wk = 0.0034014 k( 283) = ( 0.5469748 0.3569474 0.3569474), wk = 0.0034014 k( 284) = ( 0.5483170 0.3671459 0.3671459), wk = 0.0034014 k( 285) = ( 0.5496591 0.3773444 0.3773444), wk = 0.0034014 k( 286) = ( 0.5510012 0.3875429 0.3875429), wk = 0.0034014 k( 287) = ( 0.5523434 0.3977414 0.3977414), wk = 0.0034014 k( 288) = ( 0.5536855 0.4079398 0.4079398), wk = 0.0034014 k( 289) = ( 0.5550276 0.4181383 0.4181384), wk = 0.0034014 k( 290) = ( 0.5563698 0.4283368 0.4283368), wk = 0.0034014 k( 291) = ( 0.5577119 0.4385353 0.4385353), wk = 0.0034014 k( 292) = ( 0.5590541 0.4487338 0.4487338), wk = 0.0034014 k( 293) = ( 0.5603962 0.4589323 0.4589323), wk = 0.0034014 k( 294) = ( 0.5617383 0.4691308 0.4691308), wk = 0.0034014 Dense grid: 56585 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 27557 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 148, 42) NL pseudopotentials 0.10 Mb ( 74, 90) Each V/rho on FFT grid 0.04 Mb ( 2304) Each G-vector array 0.01 Mb ( 1174) G-vector shells 0.01 Mb ( 1009) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 148, 168) Each subspace H/S matrix 0.43 Mb ( 168, 168) Each matrix 0.12 Mb ( 90, 2, 42) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./KBrO3.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 41.7 secs Computing kpt #: 2 total cpu time spent up to now is 42.8 secs Computing kpt #: 3 total cpu time spent up to now is 43.9 secs Computing kpt #: 4 total cpu time spent up to now is 45.0 secs Computing kpt #: 5 total cpu time spent up to now is 46.1 secs Computing kpt #: 6 total cpu time spent up to now is 47.1 secs Computing kpt #: 7 total cpu time spent up to now is 48.1 secs Computing kpt #: 8 total cpu time spent up to now is 49.2 secs Computing kpt #: 9 total cpu time spent up to now is 50.3 secs Computing kpt #: 10 total cpu time spent up to now is 51.4 secs Computing kpt #: 11 total cpu time spent up to now is 52.5 secs Computing kpt #: 12 total cpu time spent up to now is 53.6 secs Computing kpt #: 13 total cpu time spent up to now is 54.6 secs Computing kpt #: 14 total cpu time spent up to now is 55.7 secs Computing kpt #: 15 total cpu time spent up to now is 56.8 secs Computing kpt #: 16 total cpu time spent up to now is 57.9 secs Computing kpt #: 17 total cpu time spent up to now is 59.0 secs Computing kpt #: 18 total cpu time spent up to now is 60.0 secs Computing kpt #: 19 total cpu time spent up to now is 61.1 secs Computing kpt #: 20 total cpu time spent up to now is 62.3 secs Computing kpt #: 21 total cpu time spent up to now is 63.3 secs Computing kpt #: 22 total cpu time spent up to now is 64.4 secs Computing kpt #: 23 total cpu time spent up to now is 65.4 secs Computing kpt #: 24 total cpu time spent up to now is 66.5 secs Computing kpt #: 25 total cpu time spent up to now is 67.5 secs Computing kpt #: 26 total cpu time spent up to now is 68.6 secs Computing kpt #: 27 total cpu time spent up to now is 69.7 secs Computing kpt #: 28 total cpu time spent up to now is 70.8 secs Computing kpt #: 29 total cpu time spent up to now is 71.9 secs Computing kpt #: 30 total cpu time spent up to now is 73.0 secs Computing kpt #: 31 total cpu time spent up to now is 74.1 secs Computing kpt #: 32 total cpu time spent up to now is 75.2 secs Computing kpt #: 33 total cpu time spent up to now is 76.2 secs Computing kpt #: 34 total cpu time spent up to now is 77.4 secs Computing kpt #: 35 total cpu time spent up to now is 78.5 secs Computing kpt #: 36 total cpu time spent up to now is 79.6 secs Computing kpt #: 37 total cpu time spent up to now is 80.6 secs Computing kpt #: 38 total cpu time spent up to now is 81.9 secs Computing kpt #: 39 total cpu time spent up to now is 83.0 secs Computing kpt #: 40 total cpu time spent up to now is 84.1 secs Computing kpt #: 41 total cpu time spent up to now is 85.4 secs Computing kpt #: 42 total cpu time spent up to now is 86.7 secs Computing kpt #: 43 total cpu time spent up to now is 87.9 secs Computing kpt #: 44 total cpu time spent up to now is 89.1 secs Computing kpt #: 45 total cpu time spent up to now is 90.3 secs Computing kpt #: 46 total cpu time spent up to now is 91.5 secs Computing kpt #: 47 total cpu time spent up to now is 92.7 secs Computing kpt #: 48 total cpu time spent up to now is 93.8 secs Computing kpt #: 49 total cpu time spent up to now is 94.9 secs Computing kpt #: 50 total cpu time spent up to now is 96.0 secs Computing kpt #: 51 total cpu time spent up to now is 97.2 secs Computing kpt #: 52 total cpu time spent up to now is 98.3 secs Computing kpt #: 53 total cpu time spent up to now is 99.5 secs Computing kpt #: 54 total cpu time spent up to now is 100.7 secs Computing kpt #: 55 total cpu time spent up to now is 101.8 secs Computing kpt #: 56 total cpu time spent up to now is 103.0 secs Computing kpt #: 57 total cpu time spent up to now is 104.2 secs Computing kpt #: 58 total cpu time spent up to now is 105.4 secs Computing kpt #: 59 total cpu time spent up to now is 106.7 secs Computing kpt #: 60 total cpu time spent up to now is 107.9 secs Computing kpt #: 61 total cpu time spent up to now is 109.2 secs Computing kpt #: 62 total cpu time spent up to now is 110.5 secs Computing kpt #: 63 total cpu time spent up to now is 111.8 secs Computing kpt #: 64 total cpu time spent up to now is 113.0 secs Computing kpt #: 65 total cpu time spent up to now is 114.3 secs Computing kpt #: 66 total cpu time spent up to now is 115.6 secs Computing kpt #: 67 total cpu time spent up to now is 116.8 secs Computing kpt #: 68 total cpu time spent up to now is 118.1 secs Computing kpt #: 69 total cpu time spent up to now is 119.4 secs Computing kpt #: 70 total cpu time spent up to now is 120.7 secs Computing kpt #: 71 total cpu time spent up to now is 122.1 secs Computing kpt #: 72 total cpu time spent up to now is 123.6 secs Computing kpt #: 73 total cpu time spent up to now is 125.5 secs Computing kpt #: 74 total cpu time spent up to now is 127.6 secs Computing kpt #: 75 total cpu time spent up to now is 129.6 secs Computing kpt #: 76 total cpu time spent up to now is 130.9 secs Computing kpt #: 77 total cpu time spent up to now is 132.2 secs Computing kpt #: 78 total cpu time spent up to now is 133.5 secs Computing kpt #: 79 total cpu time spent up to now is 134.8 secs Computing kpt #: 80 total cpu time spent up to now is 136.1 secs Computing kpt #: 81 total cpu time spent up to now is 137.5 secs Computing kpt #: 82 total cpu time spent up to now is 138.7 secs Computing kpt #: 83 total cpu time spent up to now is 140.1 secs Computing kpt #: 84 total cpu time spent up to now is 141.4 secs Computing kpt #: 85 total cpu time spent up to now is 142.7 secs Computing kpt #: 86 total cpu time spent up to now is 144.0 secs Computing kpt #: 87 total cpu time spent up to now is 145.3 secs Computing kpt #: 88 total cpu time spent up to now is 146.6 secs Computing kpt #: 89 total cpu time spent up to now is 147.9 secs Computing kpt #: 90 total cpu time spent up to now is 149.1 secs Computing kpt #: 91 total cpu time spent up to now is 150.3 secs Computing kpt #: 92 total cpu time spent up to now is 151.5 secs Computing kpt #: 93 total cpu time spent up to now is 152.7 secs Computing kpt #: 94 total cpu time spent up to now is 154.0 secs Computing kpt #: 95 total cpu time spent up to now is 155.2 secs Computing kpt #: 96 total cpu time spent up to now is 156.4 secs Computing kpt #: 97 total cpu time spent up to now is 157.7 secs Computing kpt #: 98 total cpu time spent up to now is 159.0 secs Computing kpt #: 99 total cpu time spent up to now is 160.2 secs Computing kpt #: 100 total cpu time spent up to now is 161.5 secs Computing kpt #: 101 total cpu time spent up to now is 162.8 secs Computing kpt #: 102 total cpu time spent up to now is 164.2 secs Computing kpt #: 103 total cpu time spent up to now is 165.5 secs Computing kpt #: 104 total cpu time spent up to now is 166.8 secs Computing kpt #: 105 total cpu time spent up to now is 168.1 secs Computing kpt #: 106 total cpu time spent up to now is 169.5 secs Computing kpt #: 107 total cpu time spent up to now is 170.7 secs Computing kpt #: 108 total cpu time spent up to now is 171.9 secs Computing kpt #: 109 total cpu time spent up to now is 173.2 secs Computing kpt #: 110 total cpu time spent up to now is 174.4 secs Computing kpt #: 111 total cpu time spent up to now is 175.6 secs Computing kpt #: 112 total cpu time spent up to now is 176.8 secs Computing kpt #: 113 total cpu time spent up to now is 178.0 secs Computing kpt #: 114 total cpu time spent up to now is 179.1 secs Computing kpt #: 115 total cpu time spent up to now is 180.2 secs Computing kpt #: 116 total cpu time spent up to now is 181.3 secs Computing kpt #: 117 total cpu time spent up to now is 182.4 secs Computing kpt #: 118 total cpu time spent up to now is 183.5 secs Computing kpt #: 119 total cpu time spent up to now is 184.6 secs Computing kpt #: 120 total cpu time spent up to now is 185.7 secs Computing kpt #: 121 total cpu time spent up to now is 186.8 secs Computing kpt #: 122 total cpu time spent up to now is 187.9 secs Computing kpt #: 123 total cpu time spent up to now is 189.0 secs Computing kpt #: 124 total cpu time spent up to now is 190.0 secs Computing kpt #: 125 total cpu time spent up to now is 191.1 secs Computing kpt #: 126 total cpu time spent up to now is 192.1 secs Computing kpt #: 127 total cpu time spent up to now is 193.2 secs Computing kpt #: 128 total cpu time spent up to now is 194.2 secs Computing kpt #: 129 total cpu time spent up to now is 195.3 secs Computing kpt #: 130 total cpu time spent up to now is 196.2 secs Computing kpt #: 131 total cpu time spent up to now is 197.2 secs Computing kpt #: 132 total cpu time spent up to now is 198.1 secs Computing kpt #: 133 total cpu time spent up to now is 199.1 secs Computing kpt #: 134 total cpu time spent up to now is 200.1 secs Computing kpt #: 135 total cpu time spent up to now is 201.1 secs Computing kpt #: 136 total cpu time spent up to now is 202.1 secs Computing kpt #: 137 total cpu time spent up to now is 203.2 secs Computing kpt #: 138 total cpu time spent up to now is 204.2 secs Computing kpt #: 139 total cpu time spent up to now is 205.2 secs Computing kpt #: 140 total cpu time spent up to now is 206.2 secs Computing kpt #: 141 total cpu time spent up to now is 207.3 secs Computing kpt #: 142 total cpu time spent up to now is 208.3 secs Computing kpt #: 143 total cpu time spent up to now is 209.4 secs Computing kpt #: 144 total cpu time spent up to now is 210.4 secs Computing kpt #: 145 total cpu time spent up to now is 211.4 secs Computing kpt #: 146 total cpu time spent up to now is 212.5 secs Computing kpt #: 147 total cpu time spent up to now is 213.5 secs Computing kpt #: 148 total cpu time spent up to now is 214.6 secs Computing kpt #: 149 total cpu time spent up to now is 215.7 secs Computing kpt #: 150 total cpu time spent up to now is 216.7 secs Computing kpt #: 151 total cpu time spent up to now is 217.8 secs Computing kpt #: 152 total cpu time spent up to now is 218.7 secs Computing kpt #: 153 total cpu time spent up to now is 219.7 secs Computing kpt #: 154 total cpu time spent up to now is 220.8 secs Computing kpt #: 155 total cpu time spent up to now is 221.8 secs Computing kpt #: 156 total cpu time spent up to now is 222.9 secs Computing kpt #: 157 total cpu time spent up to now is 224.0 secs Computing kpt #: 158 total cpu time spent up to now is 225.2 secs Computing kpt #: 159 total cpu time spent up to now is 226.2 secs Computing kpt #: 160 total cpu time spent up to now is 227.2 secs Computing kpt #: 161 total cpu time spent up to now is 228.3 secs Computing kpt #: 162 total cpu time spent up to now is 229.4 secs Computing kpt #: 163 total cpu time spent up to now is 230.5 secs Computing kpt #: 164 total cpu time spent up to now is 231.6 secs Computing kpt #: 165 total cpu time spent up to now is 232.7 secs Computing kpt #: 166 total cpu time spent up to now is 233.7 secs Computing kpt #: 167 total cpu time spent up to now is 234.9 secs Computing kpt #: 168 total cpu time spent up to now is 236.0 secs Computing kpt #: 169 total cpu time spent up to now is 237.1 secs Computing kpt #: 170 total cpu time spent up to now is 238.2 secs Computing kpt #: 171 total cpu time spent up to now is 239.2 secs Computing kpt #: 172 total cpu time spent up to now is 240.3 secs Computing kpt #: 173 total cpu time spent up to now is 241.5 secs Computing kpt #: 174 total cpu time spent up to now is 242.6 secs Computing kpt #: 175 total cpu time spent up to now is 243.7 secs Computing kpt #: 176 total cpu time spent up to now is 244.8 secs Computing kpt #: 177 total cpu time spent up to now is 245.9 secs Computing kpt #: 178 total cpu time spent up to now is 247.0 secs Computing kpt #: 179 total cpu time spent up to now is 248.2 secs Computing kpt #: 180 total cpu time spent up to now is 249.3 secs Computing kpt #: 181 total cpu time spent up to now is 250.4 secs Computing kpt #: 182 total cpu time spent up to now is 251.5 secs Computing kpt #: 183 total cpu time spent up to now is 252.6 secs Computing kpt #: 184 total cpu time spent up to now is 253.8 secs Computing kpt #: 185 total cpu time spent up to now is 255.0 secs Computing kpt #: 186 total cpu time spent up to now is 256.2 secs Computing kpt #: 187 total cpu time spent up to now is 257.3 secs Computing kpt #: 188 total cpu time spent up to now is 258.5 secs Computing kpt #: 189 total cpu time spent up to now is 259.7 secs Computing kpt #: 190 total cpu time spent up to now is 261.1 secs Computing kpt #: 191 total cpu time spent up to now is 262.3 secs Computing kpt #: 192 total cpu time spent up to now is 263.5 secs Computing kpt #: 193 total cpu time spent up to now is 264.7 secs Computing kpt #: 194 total cpu time spent up to now is 266.0 secs Computing kpt #: 195 total cpu time spent up to now is 267.3 secs Computing kpt #: 196 total cpu time spent up to now is 268.6 secs Computing kpt #: 197 total cpu time spent up to now is 269.9 secs Computing kpt #: 198 total cpu time spent up to now is 271.2 secs Computing kpt #: 199 total cpu time spent up to now is 272.6 secs Computing kpt #: 200 total cpu time spent up to now is 273.9 secs Computing kpt #: 201 total cpu time spent up to now is 275.3 secs Computing kpt #: 202 total cpu time spent up to now is 276.6 secs Computing kpt #: 203 total cpu time spent up to now is 278.1 secs Computing kpt #: 204 total cpu time spent up to now is 279.5 secs Computing kpt #: 205 total cpu time spent up to now is 280.8 secs Computing kpt #: 206 total cpu time spent up to now is 282.3 secs Computing kpt #: 207 total cpu time spent up to now is 283.7 secs Computing kpt #: 208 total cpu time spent up to now is 285.1 secs Computing kpt #: 209 total cpu time spent up to now is 286.5 secs Computing kpt #: 210 total cpu time spent up to now is 288.0 secs Computing kpt #: 211 total cpu time spent up to now is 289.4 secs Computing kpt #: 212 total cpu time spent up to now is 290.8 secs Computing kpt #: 213 total cpu time spent up to now is 292.2 secs Computing kpt #: 214 total cpu time spent up to now is 293.6 secs Computing kpt #: 215 total cpu time spent up to now is 295.1 secs Computing kpt #: 216 total cpu time spent up to now is 296.5 secs Computing kpt #: 217 total cpu time spent up to now is 297.9 secs Computing kpt #: 218 total cpu time spent up to now is 299.2 secs Computing kpt #: 219 total cpu time spent up to now is 300.6 secs Computing kpt #: 220 total cpu time spent up to now is 302.1 secs Computing kpt #: 221 total cpu time spent up to now is 303.5 secs Computing kpt #: 222 total cpu time spent up to now is 304.9 secs Computing kpt #: 223 total cpu time spent up to now is 306.3 secs Computing kpt #: 224 total cpu time spent up to now is 307.7 secs Computing kpt #: 225 total cpu time spent up to now is 309.0 secs Computing kpt #: 226 total cpu time spent up to now is 310.4 secs Computing kpt #: 227 total cpu time spent up to now is 311.8 secs Computing kpt #: 228 total cpu time spent up to now is 313.2 secs Computing kpt #: 229 total cpu time spent up to now is 314.6 secs Computing kpt #: 230 total cpu time spent up to now is 316.0 secs Computing kpt #: 231 total cpu time spent up to now is 317.3 secs Computing kpt #: 232 total cpu time spent up to now is 318.7 secs Computing kpt #: 233 total cpu time spent up to now is 320.1 secs Computing kpt #: 234 total cpu time spent up to now is 321.4 secs Computing kpt #: 235 total cpu time spent up to now is 322.8 secs Computing kpt #: 236 total cpu time spent up to now is 324.1 secs Computing kpt #: 237 total cpu time spent up to now is 325.4 secs Computing kpt #: 238 total cpu time spent up to now is 326.7 secs Computing kpt #: 239 total cpu time spent up to now is 327.9 secs Computing kpt #: 240 total cpu time spent up to now is 329.1 secs Computing kpt #: 241 total cpu time spent up to now is 330.4 secs Computing kpt #: 242 total cpu time spent up to now is 331.7 secs Computing kpt #: 243 total cpu time spent up to now is 333.0 secs Computing kpt #: 244 total cpu time spent up to now is 334.2 secs Computing kpt #: 245 total cpu time spent up to now is 335.5 secs Computing kpt #: 246 total cpu time spent up to now is 336.7 secs Computing kpt #: 247 total cpu time spent up to now is 338.0 secs Computing kpt #: 248 total cpu time spent up to now is 339.1 secs Computing kpt #: 249 total cpu time spent up to now is 340.2 secs Computing kpt #: 250 total cpu time spent up to now is 341.3 secs Computing kpt #: 251 total cpu time spent up to now is 342.4 secs Computing kpt #: 252 total cpu time spent up to now is 343.5 secs Computing kpt #: 253 total cpu time spent up to now is 344.7 secs Computing kpt #: 254 total cpu time spent up to now is 345.7 secs Computing kpt #: 255 total cpu time spent up to now is 346.8 secs Computing kpt #: 256 total cpu time spent up to now is 347.9 secs Computing kpt #: 257 total cpu time spent up to now is 349.1 secs Computing kpt #: 258 total cpu time spent up to now is 350.3 secs Computing kpt #: 259 total cpu time spent up to now is 351.4 secs Computing kpt #: 260 total cpu time spent up to now is 352.5 secs Computing kpt #: 261 total cpu time spent up to now is 353.7 secs Computing kpt #: 262 total cpu time spent up to now is 354.8 secs Computing kpt #: 263 total cpu time spent up to now is 356.0 secs Computing kpt #: 264 total cpu time spent up to now is 357.2 secs Computing kpt #: 265 total cpu time spent up to now is 358.4 secs Computing kpt #: 266 total cpu time spent up to now is 359.5 secs Computing kpt #: 267 total cpu time spent up to now is 360.7 secs Computing kpt #: 268 total cpu time spent up to now is 361.8 secs Computing kpt #: 269 total cpu time spent up to now is 363.1 secs Computing kpt #: 270 total cpu time spent up to now is 364.3 secs Computing kpt #: 271 total cpu time spent up to now is 365.5 secs Computing kpt #: 272 total cpu time spent up to now is 366.8 secs Computing kpt #: 273 total cpu time spent up to now is 368.0 secs Computing kpt #: 274 total cpu time spent up to now is 369.3 secs Computing kpt #: 275 total cpu time spent up to now is 370.5 secs Computing kpt #: 276 total cpu time spent up to now is 371.8 secs Computing kpt #: 277 total cpu time spent up to now is 373.0 secs Computing kpt #: 278 total cpu time spent up to now is 374.3 secs Computing kpt #: 279 total cpu time spent up to now is 375.5 secs Computing kpt #: 280 total cpu time spent up to now is 376.8 secs Computing kpt #: 281 total cpu time spent up to now is 378.0 secs Computing kpt #: 282 total cpu time spent up to now is 379.3 secs Computing kpt #: 283 total cpu time spent up to now is 380.6 secs Computing kpt #: 284 total cpu time spent up to now is 381.8 secs Computing kpt #: 285 total cpu time spent up to now is 383.1 secs Computing kpt #: 286 total cpu time spent up to now is 384.5 secs Computing kpt #: 287 total cpu time spent up to now is 385.8 secs Computing kpt #: 288 total cpu time spent up to now is 387.2 secs Computing kpt #: 289 total cpu time spent up to now is 388.5 secs Computing kpt #: 290 total cpu time spent up to now is 389.8 secs Computing kpt #: 291 total cpu time spent up to now is 391.2 secs Computing kpt #: 292 total cpu time spent up to now is 392.5 secs Computing kpt #: 293 total cpu time spent up to now is 393.8 secs Computing kpt #: 294 total cpu time spent up to now is 395.0 secs ethr = 2.94E-11, avg # of iterations = 38.4 total cpu time spent up to now is 395.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3455 PWs) bands (ev): -24.3455 -24.3455 -19.1778 -19.1778 -14.6351 -14.6351 -14.5842 -14.5842 -8.0120 -8.0120 -7.7805 -7.7805 -7.7287 -7.7287 -7.5144 -7.5144 -3.2797 -3.2797 -3.0573 -3.0573 -2.9779 -2.9779 1.5416 1.5416 1.5439 1.5439 2.0735 2.0735 2.0902 2.0902 2.3804 2.3804 2.6519 2.6519 8.8408 8.8408 9.9880 9.9880 10.2422 10.2422 10.2553 10.2553 k = 0.0139-0.0010-0.0009 ( 3450 PWs) bands (ev): -24.3454 -24.3454 -19.1776 -19.1776 -14.6353 -14.6351 -14.5843 -14.5843 -8.0147 -8.0094 -7.7855 -7.7763 -7.7287 -7.7287 -7.5168 -7.5127 -3.2956 -3.2636 -3.0605 -3.0591 -2.9890 -2.9570 1.5411 1.5412 1.5435 1.5435 2.0711 2.0738 2.0891 2.0892 2.3804 2.3838 2.6516 2.6518 8.8410 8.8440 9.9839 9.9899 10.2396 10.2401 10.2539 10.2588 k = 0.0278-0.0020-0.0018 ( 3446 PWs) bands (ev): -24.3454 -24.3454 -19.1773 -19.1772 -14.6359 -14.6354 -14.5848 -14.5848 -8.0176 -8.0070 -7.7912 -7.7728 -7.7287 -7.7287 -7.5199 -7.5116 -3.3110 -3.2480 -3.0709 -3.0625 -2.9876 -2.9303 1.5395 1.5399 1.5422 1.5423 2.0658 2.0717 2.0863 2.0871 2.3836 2.3903 2.6508 2.6513 8.8444 8.8504 9.9775 9.9898 10.2320 10.2351 10.2550 10.2627 k = 0.0417-0.0029-0.0028 ( 3448 PWs) bands (ev): -24.3454 -24.3454 -19.1767 -19.1766 -14.6368 -14.6360 -14.5854 -14.5854 -8.0208 -8.0049 -7.7975 -7.7702 -7.7287 -7.7287 -7.5235 -7.5113 -3.3254 -3.2335 -3.0856 -3.0660 -2.9761 -2.8998 1.5370 1.5375 1.5400 1.5402 2.0573 2.0661 2.0832 2.0850 2.3897 2.3992 2.6496 2.6502 8.8510 8.8602 9.9686 9.9874 10.2209 10.2277 10.2572 10.2669 k = 0.0556-0.0039-0.0037 ( 3449 PWs) bands (ev): -24.3453 -24.3453 -19.1758 -19.1757 -14.6380 -14.6369 -14.5864 -14.5863 -8.0241 -8.0030 -7.8045 -7.7683 -7.7287 -7.7287 -7.5276 -7.5115 -3.3387 -3.2206 -3.1010 -3.0688 -2.9576 -2.8664 1.5336 1.5342 1.5369 1.5372 2.0459 2.0566 2.0810 2.0832 2.3982 2.4100 2.6479 2.6488 8.8606 8.8733 9.9566 9.9823 10.2073 10.2183 10.2604 10.2716 k = 0.0694-0.0049-0.0046 ( 3446 PWs) bands (ev): -24.3452 -24.3452 -19.1747 -19.1745 -14.6396 -14.6382 -14.5875 -14.5874 -8.0276 -8.0013 -7.8121 -7.7672 -7.7287 -7.7287 -7.5322 -7.5124 -3.3506 -3.2103 -3.1148 -3.0710 -2.9335 -2.8304 1.5291 1.5299 1.5330 1.5334 2.0325 2.0442 2.0793 2.0815 2.4084 2.4222 2.6458 2.6469 8.8731 8.8895 9.9410 9.9740 10.1921 10.2072 10.2645 10.2772 k = 0.0833-0.0059-0.0055 ( 3442 PWs) bands (ev): -24.3451 -24.3451 -19.1734 -19.1732 -14.6415 -14.6399 -14.5887 -14.5886 -8.0314 -7.9999 -7.8203 -7.7670 -7.7288 -7.7287 -7.5370 -7.5137 -3.3612 -3.2033 -3.1256 -3.0725 -2.9048 -2.7922 1.5237 1.5247 1.5280 1.5286 2.0177 2.0301 2.0778 2.0799 2.4199 2.4352 2.6433 2.6446 8.8881 8.9087 9.9212 9.9619 10.1761 10.1953 10.2696 10.2839 k = 0.0972-0.0069-0.0064 ( 3440 PWs) bands (ev): -24.3449 -24.3449 -19.1718 -19.1716 -14.6439 -14.6420 -14.5900 -14.5898 -8.0354 -7.9989 -7.8291 -7.7677 -7.7289 -7.7287 -7.5418 -7.5155 -3.3703 -3.2007 -3.1323 -3.0734 -2.8718 -2.7520 1.5173 1.5186 1.5222 1.5227 2.0024 2.0151 2.0762 2.0782 2.4320 2.4485 2.6404 2.6418 8.9053 8.9307 9.8966 9.9452 10.1604 10.1830 10.2761 10.2919 k = 0.1111-0.0078-0.0073 ( 3439 PWs) bands (ev): -24.3448 -24.3448 -19.1700 -19.1698 -14.6468 -14.6446 -14.5913 -14.5910 -8.0396 -7.9982 -7.8382 -7.7693 -7.7291 -7.7287 -7.5467 -7.5176 -3.3779 -3.2025 -3.1344 -3.0737 -2.8349 -2.7100 1.5098 1.5117 1.5155 1.5158 1.9871 1.9998 2.0745 2.0764 2.4444 2.4620 2.6370 2.6387 8.9243 8.9553 9.8670 9.9234 10.1460 10.1711 10.2838 10.3013 k = 0.1250-0.0088-0.0083 ( 3440 PWs) bands (ev): -24.3446 -24.3446 -19.1681 -19.1678 -14.6501 -14.6477 -14.5926 -14.5923 -8.0441 -7.9980 -7.8477 -7.7718 -7.7293 -7.7287 -7.5513 -7.5199 -3.3841 -3.2076 -3.1329 -3.0735 -2.7948 -2.6663 1.5013 1.5039 1.5079 1.5079 1.9722 1.9847 2.0726 2.0744 2.4569 2.4752 2.6333 2.6351 8.9445 8.9821 9.8324 9.8967 10.1333 10.1600 10.2932 10.3122 k = 0.1389-0.0098-0.0092 ( 3444 PWs) bands (ev): -24.3444 -24.3444 -19.1659 -19.1656 -14.6540 -14.6513 -14.5938 -14.5934 -8.0489 -7.9984 -7.8573 -7.7752 -7.7296 -7.7288 -7.5556 -7.5224 -3.3890 -3.2144 -3.1293 -3.0729 -2.7518 -2.6211 1.4915 1.4950 1.4991 1.4996 1.9581 1.9704 2.0706 2.0724 2.4692 2.4881 2.6293 2.6312 8.9653 9.0108 9.7928 9.8655 10.1224 10.1498 10.3041 10.3247 k = 0.1528-0.0108-0.0101 ( 3444 PWs) bands (ev): -24.3442 -24.3442 -19.1636 -19.1632 -14.6583 -14.6554 -14.5949 -14.5944 -8.0540 -7.9995 -7.8669 -7.7795 -7.7299 -7.7289 -7.5595 -7.5250 -3.3926 -3.2216 -3.1246 -3.0719 -2.7063 -2.5747 1.4805 1.4849 1.4898 1.4908 1.9452 1.9570 2.0685 2.0702 2.4812 2.5005 2.6249 2.6269 8.9856 9.0406 9.7492 9.8312 10.1134 10.1406 10.3168 10.3389 k = 0.1667-0.0118-0.0110 ( 3442 PWs) bands (ev): -24.3440 -24.3440 -19.1611 -19.1607 -14.6630 -14.6599 -14.5958 -14.5953 -8.0594 -8.0015 -7.8763 -7.7847 -7.7302 -7.7290 -7.5629 -7.5276 -3.3950 -3.2287 -3.1196 -3.0705 -2.6587 -2.5273 1.4683 1.4734 1.4802 1.4815 1.9335 1.9448 2.0663 2.0679 2.4927 2.5124 2.6201 2.6223 9.0044 9.0708 9.7022 9.7951 10.1058 10.1324 10.3314 10.3550 k = 0.1806-0.0127-0.0119 ( 3442 PWs) bands (ev): -24.3438 -24.3438 -19.1585 -19.1581 -14.6682 -14.6649 -14.5966 -14.5960 -8.0652 -8.0046 -7.8853 -7.7906 -7.7305 -7.7291 -7.5657 -7.5302 -3.3963 -3.2354 -3.1143 -3.0688 -2.6096 -2.4791 1.4549 1.4605 1.4704 1.4718 1.9233 1.9341 2.0639 2.0655 2.5037 2.5237 2.6151 2.6174 9.0202 9.1002 9.6535 9.7592 10.0993 10.1251 10.3479 10.3728 k = 0.1944-0.0137-0.0129 ( 3439 PWs) bands (ev): -24.3436 -24.3436 -19.1557 -19.1553 -14.6737 -14.6703 -14.5972 -14.5967 -8.0712 -8.0088 -7.8934 -7.7971 -7.7308 -7.7292 -7.5680 -7.5327 -3.3966 -3.2415 -3.1091 -3.0669 -2.5591 -2.4303 1.4404 1.4465 1.4604 1.4618 1.9147 1.9249 2.0615 2.0631 2.5142 2.5343 2.6099 2.6123 9.0311 9.1268 9.6050 9.7256 10.0937 10.1185 10.3665 10.3927 k = 0.2083-0.0147-0.0138 ( 3441 PWs) bands (ev): -24.3433 -24.3433 -19.1529 -19.1525 -14.6795 -14.6761 -14.5978 -14.5972 -8.0777 -8.0144 -7.9006 -7.8041 -7.7310 -7.7293 -7.5697 -7.5351 -3.3960 -3.2470 -3.1038 -3.0647 -2.5077 -2.3813 1.4250 1.4314 1.4502 1.4515 1.9076 1.9172 2.0589 2.0605 2.5241 2.5443 2.6044 2.6068 9.0352 9.1477 9.5600 9.6965 10.0888 10.1126 10.3872 10.4146 k = 0.2222-0.0157-0.0147 ( 3440 PWs) bands (ev): -24.3431 -24.3431 -19.1500 -19.1496 -14.6856 -14.6821 -14.5982 -14.5976 -8.0844 -8.0215 -7.9067 -7.8115 -7.7312 -7.7295 -7.5709 -7.5373 -3.3945 -3.2518 -3.0986 -3.0624 -2.4558 -2.3323 1.4088 1.4156 1.4398 1.4411 1.9020 1.9110 2.0564 2.0579 2.5336 2.5537 2.5987 2.6012 9.0305 9.1580 9.5233 9.6742 10.0845 10.1073 10.4102 10.4386 k = 0.2361-0.0167-0.0156 ( 3440 PWs) bands (ev): -24.3428 -24.3428 -19.1470 -19.1466 -14.6919 -14.6884 -14.5984 -14.5979 -8.0915 -8.0299 -7.9115 -7.8189 -7.7314 -7.7296 -7.5717 -7.5394 -3.3923 -3.2562 -3.0934 -3.0600 -2.4037 -2.2836 1.3922 1.3992 1.4293 1.4307 1.8979 1.9063 2.0538 2.0553 2.5425 2.5625 2.5929 2.5955 9.0156 9.1525 9.5006 9.6601 10.0807 10.1025 10.4357 10.4648 k = 0.2500-0.0177-0.0165 ( 3442 PWs) bands (ev): -24.3426 -24.3426 -19.1440 -19.1436 -14.6983 -14.6948 -14.5987 -14.5981 -8.0988 -8.0395 -7.9153 -7.8265 -7.7316 -7.7297 -7.5721 -7.5412 -3.3894 -3.2600 -3.0884 -3.0574 -2.3517 -2.2355 1.3752 1.3824 1.4189 1.4202 1.8952 1.9030 2.0512 2.0526 2.5508 2.5707 2.5871 2.5897 8.9902 9.1278 9.4952 9.6546 10.0773 10.0982 10.4636 10.4933 k = 0.2639-0.0186-0.0174 ( 3435 PWs) bands (ev): -24.3423 -24.3423 -19.1410 -19.1406 -14.7048 -14.7013 -14.5988 -14.5982 -8.1064 -8.0500 -7.9181 -7.8339 -7.7317 -7.7299 -7.5722 -7.5430 -3.3860 -3.2633 -3.0834 -3.0548 -2.3002 -2.1883 1.3582 1.3655 1.4085 1.4098 1.8937 1.9010 2.0486 2.0500 2.5587 2.5780 2.5816 2.5839 8.9552 9.0863 9.5050 9.6571 10.0743 10.0944 10.4941 10.5242 k = 0.2778-0.0196-0.0184 ( 3434 PWs) bands (ev): -24.3421 -24.3421 -19.1380 -19.1376 -14.7112 -14.7078 -14.5988 -14.5983 -8.1142 -8.0612 -7.9200 -7.8411 -7.7318 -7.7300 -7.5720 -7.5445 -3.3821 -3.2663 -3.0785 -3.0521 -2.2495 -2.1422 1.3412 1.3486 1.3983 1.3995 1.8933 1.9001 2.0460 2.0474 2.5658 2.5749 2.5784 2.5861 8.9122 9.0331 9.5250 9.6660 10.0718 10.0909 10.5272 10.5574 k = 0.2917-0.0206-0.0193 ( 3430 PWs) bands (ev): -24.3418 -24.3418 -19.1351 -19.1346 -14.7177 -14.7143 -14.5988 -14.5984 -8.1220 -8.0728 -7.9213 -7.8480 -7.7319 -7.7301 -7.5715 -7.5459 -3.3778 -3.2689 -3.0738 -3.0495 -2.1999 -2.0976 1.3245 1.3319 1.3883 1.3894 1.8939 1.9003 2.0435 2.0448 2.5691 2.5691 2.5765 2.5928 8.8633 8.9730 9.5506 9.6796 10.0697 10.0879 10.5629 10.5929 k = 0.3056-0.0216-0.0202 ( 3434 PWs) bands (ev): -24.3416 -24.3416 -19.1322 -19.1317 -14.7240 -14.7208 -14.5988 -14.5984 -8.1299 -8.0847 -7.9220 -7.8545 -7.7319 -7.7303 -7.5709 -7.5472 -3.3731 -3.2713 -3.0692 -3.0469 -2.1517 -2.0548 1.3083 1.3155 1.3785 1.3796 1.8954 1.9013 2.0410 2.0423 2.5633 2.5648 2.5819 2.5992 8.8104 8.9093 9.5787 9.6959 10.0679 10.0853 10.6011 10.6305 k = 0.3194-0.0226-0.0211 ( 3432 PWs) bands (ev): -24.3414 -24.3414 -19.1294 -19.1289 -14.7301 -14.7270 -14.5987 -14.5983 -8.1377 -8.0965 -7.9223 -7.8607 -7.7319 -7.7304 -7.5701 -7.5483 -3.3682 -3.2734 -3.0648 -3.0443 -2.1052 -2.0139 1.2927 1.2998 1.3692 1.3702 1.8976 1.9030 2.0387 2.0399 2.5576 2.5594 2.5883 2.6053 8.7552 8.8443 9.6075 9.7136 10.0667 10.0830 10.6416 10.6701 k = 0.3333-0.0235-0.0220 ( 3436 PWs) bands (ev): -24.3412 -24.3412 -19.1266 -19.1262 -14.7360 -14.7331 -14.5987 -14.5983 -8.1454 -8.1080 -7.9223 -7.8665 -7.7320 -7.7305 -7.5693 -7.5494 -3.3631 -3.2755 -3.0605 -3.0419 -2.0608 -1.9753 1.2779 1.2847 1.3602 1.3612 1.9003 1.9052 2.0364 2.0376 2.5521 2.5539 2.5946 2.6109 8.6993 8.7793 9.6358 9.7315 10.0658 10.0811 10.6840 10.7113 k = 0.3472-0.0245-0.0230 ( 3437 PWs) bands (ev): -24.3410 -24.3409 -19.1241 -19.1237 -14.7416 -14.7389 -14.5986 -14.5982 -8.1527 -8.1192 -7.9220 -7.8718 -7.7320 -7.7306 -7.5683 -7.5503 -3.3579 -3.2774 -3.0565 -3.0396 -2.0185 -1.9393 1.2640 1.2705 1.3517 1.3527 1.9034 1.9079 2.0343 2.0353 2.5469 2.5486 2.6008 2.6163 8.6440 8.7158 9.6628 9.7487 10.0653 10.0796 10.7279 10.7538 k = 0.3611-0.0255-0.0239 ( 3439 PWs) bands (ev): -24.3408 -24.3408 -19.1216 -19.1213 -14.7469 -14.7444 -14.5984 -14.5981 -8.1598 -8.1300 -7.9215 -7.8768 -7.7320 -7.7307 -7.5673 -7.5511 -3.3526 -3.2793 -3.0526 -3.0374 -1.9788 -1.9059 1.2510 1.2571 1.3438 1.3446 1.9068 1.9109 2.0323 2.0333 2.5419 2.5436 2.6067 2.6212 8.5904 8.6545 9.6880 9.7648 10.0652 10.0783 10.7728 10.7970 k = 0.3750-0.0265-0.0248 ( 3436 PWs) bands (ev): -24.3406 -24.3406 -19.1193 -19.1190 -14.7519 -14.7495 -14.5983 -14.5980 -8.1663 -8.1400 -7.9208 -7.8813 -7.7319 -7.7308 -7.5663 -7.5519 -3.3473 -3.2812 -3.0490 -3.0355 -1.9418 -1.8755 1.2391 1.2448 1.3365 1.3372 1.9103 1.9140 2.0304 2.0313 2.5373 2.5388 2.6123 2.6258 8.5394 8.5963 9.7111 9.7791 10.0655 10.0773 10.8179 10.8402 k = 0.3889-0.0275-0.0257 ( 3440 PWs) bands (ev): -24.3404 -24.3404 -19.1173 -19.1170 -14.7564 -14.7542 -14.5982 -14.5979 -8.1724 -8.1494 -7.9199 -7.8855 -7.7319 -7.7309 -7.5653 -7.5526 -3.3420 -3.2832 -3.0457 -3.0337 -1.9077 -1.8483 1.2284 1.2336 1.3298 1.3305 1.9139 1.9172 2.0287 2.0296 2.5330 2.5344 2.6176 2.6300 8.4919 8.5420 9.7321 9.7917 10.0660 10.0766 10.8623 10.8826 k = 0.4028-0.0284-0.0266 ( 3444 PWs) bands (ev): -24.3403 -24.3403 -19.1154 -19.1151 -14.7604 -14.7585 -14.5981 -14.5979 -8.1777 -8.1580 -7.9189 -7.8893 -7.7319 -7.7310 -7.5643 -7.5533 -3.3368 -3.2853 -3.0426 -3.0322 -1.8768 -1.8244 1.2189 1.2235 1.3238 1.3244 1.9174 1.9202 2.0272 2.0280 2.5292 2.5304 2.6227 2.6338 8.4486 8.4921 9.7507 9.8022 10.0668 10.0760 10.9053 10.9234 k = 0.4167-0.0294-0.0275 ( 3442 PWs) bands (ev): -24.3401 -24.3401 -19.1137 -19.1135 -14.7640 -14.7624 -14.5980 -14.5978 -8.1824 -8.1658 -7.9178 -7.8928 -7.7318 -7.7311 -7.5633 -7.5539 -3.3317 -3.2875 -3.0398 -3.0309 -1.8491 -1.8038 1.2106 1.2147 1.3185 1.3191 1.9206 1.9231 2.0259 2.0265 2.5258 2.5269 2.6273 2.6370 8.4102 8.4472 9.7672 9.8107 10.0677 10.0756 10.9458 10.9615 k = 0.4306-0.0304-0.0285 ( 3438 PWs) bands (ev): -24.3400 -24.3400 -19.1122 -19.1120 -14.7670 -14.7657 -14.5979 -14.5977 -8.1862 -8.1726 -7.9165 -7.8960 -7.7318 -7.7311 -7.5623 -7.5546 -3.3268 -3.2899 -3.0373 -3.0299 -1.8248 -1.7869 1.2036 1.2071 1.3140 1.3145 1.9236 1.9257 2.0248 2.0253 2.5229 2.5238 2.6315 2.6398 8.3772 8.4079 9.7814 9.8173 10.0688 10.0753 10.9827 10.9960 k = 0.4444-0.0314-0.0294 ( 3442 PWs) bands (ev): -24.3399 -24.3399 -19.1110 -19.1109 -14.7696 -14.7684 -14.5978 -14.5977 -8.1893 -8.1785 -7.9152 -7.8989 -7.7317 -7.7312 -7.5614 -7.5552 -3.3220 -3.2925 -3.0351 -3.0292 -1.8041 -1.7736 1.1979 1.2007 1.3103 1.3106 1.9262 1.9278 2.0239 2.0243 2.5205 2.5212 2.6352 2.6419 8.3500 8.3746 9.7935 9.8219 10.0699 10.0751 11.0150 11.0258 k = 0.4583-0.0324-0.0303 ( 3444 PWs) bands (ev): -24.3398 -24.3398 -19.1101 -19.1100 -14.7715 -14.7706 -14.5977 -14.5976 -8.1914 -8.1834 -7.9137 -7.9016 -7.7316 -7.7313 -7.5605 -7.5559 -3.3175 -3.2953 -3.0332 -3.0288 -1.7870 -1.7640 1.1935 1.1957 1.3074 1.3076 1.9283 1.9296 2.0232 2.0235 2.5186 2.5192 2.6384 2.6435 8.3292 8.3476 9.8035 9.8247 10.0709 10.0748 11.0417 11.0499 k = 0.4722-0.0333-0.0312 ( 3450 PWs) bands (ev): -24.3398 -24.3398 -19.1094 -19.1093 -14.7729 -14.7723 -14.5977 -14.5976 -8.1926 -8.1872 -7.9120 -7.9040 -7.7316 -7.7313 -7.5596 -7.5566 -3.3132 -3.2984 -3.0317 -3.0287 -1.7736 -1.7583 1.1905 1.1919 1.3053 1.3054 1.9300 1.9308 2.0227 2.0229 2.5173 2.5177 2.6409 2.6443 8.3149 8.3272 9.8116 9.8256 10.0719 10.0744 11.0619 11.0674 k = 0.4861-0.0343-0.0321 ( 3454 PWs) bands (ev): -24.3398 -24.3398 -19.1090 -19.1090 -14.7736 -14.7733 -14.5976 -14.5976 -8.1927 -8.1901 -7.9103 -7.9063 -7.7315 -7.7314 -7.5588 -7.5573 -3.3091 -3.3017 -3.0304 -3.0290 -1.7640 -1.7564 1.1889 1.1896 1.3040 1.3041 1.9310 1.9314 2.0224 2.0225 2.5165 2.5167 2.6428 2.6445 8.3075 8.3136 9.8178 9.8248 10.0727 10.0740 11.0749 11.0776 k = 0.5000-0.0353-0.0331 ( 3458 PWs) bands (ev): -24.3397 -24.3397 -19.1088 -19.1088 -14.7738 -14.7738 -14.5976 -14.5976 -8.1919 -8.1919 -7.9084 -7.9084 -7.7315 -7.7315 -7.5580 -7.5580 -3.3053 -3.3053 -3.0295 -3.0295 -1.7583 -1.7583 1.1885 1.1885 1.3036 1.3036 1.9315 1.9315 2.0223 2.0223 2.5163 2.5163 2.6440 2.6440 8.3071 8.3071 9.8222 9.8222 10.0734 10.0734 11.0802 11.0802 k = 0.5000-0.0353-0.0331 ( 3458 PWs) bands (ev): -24.3397 -24.3397 -19.1088 -19.1088 -14.7738 -14.7738 -14.5976 -14.5976 -8.1919 -8.1919 -7.9084 -7.9084 -7.7315 -7.7315 -7.5580 -7.5580 -3.3053 -3.3053 -3.0295 -3.0295 -1.7583 -1.7583 1.1885 1.1885 1.3036 1.3036 1.9315 1.9315 2.0223 2.0223 2.5163 2.5163 2.6440 2.6440 8.3071 8.3071 9.8222 9.8222 10.0734 10.0734 11.0802 11.0802 k = 0.5000-0.0258-0.0433 ( 3450 PWs) bands (ev): -24.3397 -24.3397 -19.1087 -19.1087 -14.7743 -14.7733 -14.5984 -14.5973 -8.1939 -8.1901 -7.9123 -7.9048 -7.7318 -7.7313 -7.5605 -7.5566 -3.3205 -3.2902 -3.0431 -3.0115 -1.7603 -1.7562 1.1835 1.1857 1.3051 1.3071 1.9312 1.9326 2.0214 2.0221 2.5163 2.5169 2.6440 2.6462 8.3058 8.3068 9.8149 9.8281 10.0657 10.0769 11.0812 11.0816 k = 0.5000-0.0162-0.0535 ( 3444 PWs) bands (ev): -24.3397 -24.3397 -19.1083 -19.1082 -14.7749 -14.7729 -14.5997 -14.5975 -8.1960 -8.1883 -7.9166 -7.9015 -7.7321 -7.7312 -7.5641 -7.5562 -3.3352 -3.2763 -3.0514 -2.9898 -1.7622 -1.7541 1.1719 1.1758 1.3109 1.3143 1.9317 1.9345 2.0195 2.0209 2.5168 2.5179 2.6462 2.6506 8.3029 8.3049 9.8060 9.8328 10.0536 10.0764 11.0847 11.0855 k = 0.5000-0.0067-0.0637 ( 3442 PWs) bands (ev): -24.3397 -24.3397 -19.1077 -19.1075 -14.7756 -14.7725 -14.6015 -14.5982 -8.1983 -8.1867 -7.9212 -7.8986 -7.7326 -7.7312 -7.5686 -7.5567 -3.3488 -3.2644 -3.0534 -2.9651 -1.7640 -1.7519 1.1558 1.1608 1.3189 1.3232 1.9328 1.9369 2.0168 2.0188 2.5177 2.5194 2.6506 2.6570 8.2985 8.3014 9.7952 9.8362 10.0369 10.0721 11.0906 11.0919 k = 0.5000 0.0029-0.0739 ( 3444 PWs) bands (ev): -24.3396 -24.3396 -19.1067 -19.1065 -14.7763 -14.7723 -14.6038 -14.5994 -8.2007 -8.1853 -7.9261 -7.8962 -7.7332 -7.7312 -7.5742 -7.5583 -3.3608 -3.2553 -3.0484 -2.9377 -1.7657 -1.7496 1.1367 1.1424 1.3274 1.3321 1.9341 1.9396 2.0140 2.0166 2.5192 2.5215 2.6569 2.6654 8.2924 8.2963 9.7821 9.8385 10.0158 10.0644 11.0990 11.1007 k = 0.5000 0.0125-0.0841 ( 3450 PWs) bands (ev): -24.3395 -24.3395 -19.1055 -19.1053 -14.7771 -14.7721 -14.6066 -14.6012 -8.2033 -8.1842 -7.9314 -7.8941 -7.7339 -7.7314 -7.5807 -7.5607 -3.3709 -3.2491 -3.0364 -2.9082 -1.7674 -1.7472 1.1157 1.1219 1.3351 1.3402 1.9352 1.9419 2.0116 2.0150 2.5213 2.5241 2.6652 2.6754 8.2849 8.2896 9.7662 9.8396 9.9902 10.0537 11.1097 11.1119 k = 0.5000 0.0220-0.0943 ( 3452 PWs) bands (ev): -24.3395 -24.3395 -19.1041 -19.1038 -14.7779 -14.7719 -14.6099 -14.6033 -8.2061 -8.1834 -7.9369 -7.8925 -7.7347 -7.7316 -7.5880 -7.5640 -3.3789 -3.2451 -3.0183 -2.8767 -1.7691 -1.7447 1.0936 1.1001 1.3414 1.3466 1.9354 1.9433 2.0105 2.0149 2.5239 2.5273 2.6751 2.6870 8.2758 8.2813 9.7469 9.8391 9.9602 10.0405 11.1227 11.1254 k = 0.5000 0.0316-0.1045 ( 3442 PWs) bands (ev): -24.3394 -24.3394 -19.1023 -19.1020 -14.7788 -14.7718 -14.6136 -14.6059 -8.2092 -8.1830 -7.9427 -7.8914 -7.7356 -7.7318 -7.5961 -7.5681 -3.3847 -3.2422 -2.9950 -2.8436 -1.7706 -1.7422 1.0707 1.0775 1.3457 1.3510 1.9343 1.9430 2.0116 2.0173 2.5272 2.5310 2.6864 2.6999 8.2653 8.2716 9.7240 9.8371 9.9261 10.0252 11.1381 11.1413 k = 0.5000 0.0411-0.1147 ( 3444 PWs) bands (ev): -24.3393 -24.3393 -19.1003 -19.0999 -14.7798 -14.7718 -14.6177 -14.6090 -8.2126 -8.1831 -7.9488 -7.8908 -7.7367 -7.7322 -7.6048 -7.5728 -3.3881 -3.2394 -2.9678 -2.8092 -1.7721 -1.7396 1.0475 1.0544 1.3476 1.3532 1.9317 1.9408 2.0154 2.0225 2.5311 2.5355 2.6991 2.7139 8.2533 8.2603 9.6969 9.8330 9.8880 10.0080 11.1557 11.1593 k = 0.5000 0.0507-0.1249 ( 3452 PWs) bands (ev): -24.3391 -24.3391 -19.0981 -19.0977 -14.7808 -14.7718 -14.6222 -14.6125 -8.2164 -8.1839 -7.9550 -7.8909 -7.7379 -7.7326 -7.6140 -7.5780 -3.3890 -3.2360 -2.9375 -2.7735 -1.7736 -1.7369 1.0242 1.0313 1.3471 1.3528 1.9280 1.9372 2.0219 2.0302 2.5357 2.5405 2.7128 2.7289 8.2399 8.2476 9.6653 9.8259 9.8468 9.9892 11.1754 11.1796 k = 0.5000 0.0602-0.1351 ( 3446 PWs) bands (ev): -24.3390 -24.3390 -19.0956 -19.0952 -14.7818 -14.7719 -14.6270 -14.6163 -8.2207 -8.1854 -7.9614 -7.8915 -7.7392 -7.7330 -7.6237 -7.5838 -3.3874 -3.2312 -2.9051 -2.7369 -1.7750 -1.7342 1.0010 1.0083 1.3441 1.3499 1.9237 1.9327 2.0308 2.0400 2.5410 2.5463 2.7274 2.7447 8.2252 8.2335 9.6292 9.7975 9.8207 9.9689 11.1972 11.2020 k = 0.5000 0.0698-0.1453 ( 3444 PWs) bands (ev): -24.3388 -24.3388 -19.0930 -19.0925 -14.7829 -14.7720 -14.6322 -14.6205 -8.2256 -8.1879 -7.9678 -7.8928 -7.7406 -7.7334 -7.6335 -7.5899 -3.3831 -3.2246 -2.8709 -2.6996 -1.7764 -1.7314 0.9783 0.9856 1.3384 1.3444 1.9195 1.9280 2.0414 2.0514 2.5471 2.5528 2.7427 2.7611 8.2091 8.2180 9.5885 9.7488 9.8085 9.9468 11.2211 11.2263 k = 0.5000 0.0793-0.1555 ( 3442 PWs) bands (ev): -24.3387 -24.3387 -19.0901 -19.0895 -14.7840 -14.7722 -14.6377 -14.6250 -8.2311 -8.1914 -7.9741 -7.8949 -7.7421 -7.7339 -7.6435 -7.5963 -3.3763 -3.2161 -2.8355 -2.6617 -1.7778 -1.7286 0.9561 0.9635 1.3301 1.3364 1.9157 1.9237 2.0535 2.0642 2.5539 2.5600 2.7586 2.7779 8.1919 8.2012 9.5435 9.6961 9.7940 9.9227 11.2469 11.2526 k = 0.5000 0.0889-0.1657 ( 3436 PWs) bands (ev): -24.3385 -24.3385 -19.0870 -19.0864 -14.7851 -14.7724 -14.6435 -14.6299 -8.2374 -8.1963 -7.9803 -7.8976 -7.7438 -7.7345 -7.6533 -7.6029 -3.3668 -3.2053 -2.7991 -2.6235 -1.7791 -1.7257 0.9346 0.9421 1.3195 1.3259 1.9128 1.9202 2.0667 2.0779 2.5614 2.5679 2.7750 2.7952 8.1734 8.1831 9.4942 9.6400 9.7763 9.8964 11.2745 11.2807 k = 0.5000 0.0984-0.1759 ( 3432 PWs) bands (ev): -24.3383 -24.3383 -19.0837 -19.0831 -14.7863 -14.7727 -14.6494 -14.6349 -8.2446 -8.2025 -7.9862 -7.9011 -7.7456 -7.7351 -7.6630 -7.6096 -3.3547 -3.1923 -2.7622 -2.5851 -1.7805 -1.7228 0.9140 0.9215 1.3065 1.3133 1.9110 1.9177 2.0808 2.0923 2.5698 2.5766 2.7918 2.8127 8.1538 8.1639 9.4412 9.5810 9.7550 9.8674 11.3038 11.3105 k = 0.5000 0.1080-0.1861 ( 3436 PWs) bands (ev): -24.3381 -24.3381 -19.0802 -19.0796 -14.7874 -14.7730 -14.6556 -14.6402 -8.2527 -8.2103 -7.9918 -7.9054 -7.7474 -7.7359 -7.6722 -7.6163 -3.3401 -3.1769 -2.7250 -2.5467 -1.7818 -1.7200 0.8943 0.9020 1.2915 1.2986 1.9105 1.9165 2.0955 2.1073 2.5788 2.5860 2.8087 2.8304 8.1331 8.1435 9.3845 9.5192 9.7299 9.8355 11.3347 11.3419 k = 0.5000 0.1175-0.1963 ( 3430 PWs) bands (ev): -24.3379 -24.3379 -19.0766 -19.0759 -14.7886 -14.7734 -14.6619 -14.6457 -8.2618 -8.2198 -7.9969 -7.9102 -7.7494 -7.7367 -7.6810 -7.6230 -3.3229 -3.1591 -2.6876 -2.5086 -1.7831 -1.7172 0.8758 0.8835 1.2748 1.2821 1.9113 1.9167 2.1106 2.1226 2.5887 2.5962 2.8259 2.8482 8.1115 8.1220 9.3247 9.4548 9.7007 9.8003 11.3672 11.3748 k = 0.5000 0.1271-0.2065 ( 3430 PWs) bands (ev): -24.3377 -24.3377 -19.0728 -19.0721 -14.7898 -14.7738 -14.6683 -14.6513 -8.2721 -8.2311 -8.0015 -7.9156 -7.7515 -7.7377 -7.6892 -7.6296 -3.3032 -3.1390 -2.6504 -2.4708 -1.7845 -1.7144 0.8585 0.8663 1.2565 1.2641 1.9135 1.9182 2.1262 2.1383 2.5992 2.6070 2.8431 2.8661 8.0889 8.0996 9.2619 9.3881 9.6674 9.7617 11.4010 11.4089 k = 0.5000 0.1366-0.2167 ( 3434 PWs) bands (ev): -24.3375 -24.3375 -19.0689 -19.0682 -14.7911 -14.7743 -14.6748 -14.6570 -8.2836 -8.2440 -8.0056 -7.9215 -7.7536 -7.7389 -7.6966 -7.6362 -3.2812 -3.1166 -2.6134 -2.4335 -1.7859 -1.7116 0.8425 0.8504 1.2371 1.2449 1.9172 1.9213 2.1419 2.1541 2.6105 2.6185 2.8604 2.8840 8.0653 8.0761 9.1966 9.3192 9.6299 9.7194 11.4360 11.4443 k = 0.5000 0.1462-0.2269 ( 3432 PWs) bands (ev): -24.3373 -24.3373 -19.0649 -19.0641 -14.7923 -14.7749 -14.6812 -14.6629 -8.2963 -8.2586 -8.0092 -7.9278 -7.7559 -7.7403 -7.7034 -7.6426 -3.2569 -3.0919 -2.5768 -2.3969 -1.7873 -1.7090 0.8279 0.8358 1.2167 1.2247 1.9222 1.9258 2.1579 2.1700 2.6224 2.6306 2.8777 2.9019 8.0410 8.0519 9.1290 9.2484 9.5882 9.6735 11.4720 11.4807 k = 0.5000 0.1557-0.2371 ( 3436 PWs) bands (ev): -24.3371 -24.3371 -19.0607 -19.0600 -14.7935 -14.7755 -14.6877 -14.6687 -8.3104 -8.2748 -8.0125 -7.9342 -7.7582 -7.7421 -7.7094 -7.6489 -3.2304 -3.0651 -2.5408 -2.3612 -1.7888 -1.7065 0.8147 0.8227 1.1957 1.2039 1.9287 1.9318 2.1739 2.1859 2.6349 2.6433 2.8950 2.9197 8.0160 8.0268 9.0594 9.1760 9.5424 9.6238 11.5090 11.5179 k = 0.5000 0.1653-0.2473 ( 3438 PWs) bands (ev): -24.3369 -24.3369 -19.0565 -19.0557 -14.7948 -14.7761 -14.6941 -14.6746 -8.3257 -8.2924 -8.0154 -7.9406 -7.7605 -7.7441 -7.7146 -7.6550 -3.2017 -3.0361 -2.5056 -2.3264 -1.7903 -1.7041 0.8029 0.8110 1.1742 1.1827 1.9365 1.9393 2.1899 2.2018 2.6479 2.6565 2.9121 2.9374 7.9902 8.0010 8.9882 9.1021 9.4926 9.5704 11.5467 11.5558 k = 0.5000 0.1748-0.2575 ( 3432 PWs) bands (ev): -24.3366 -24.3366 -19.0522 -19.0514 -14.7960 -14.7768 -14.7004 -14.6804 -8.3424 -8.3113 -8.0180 -7.9470 -7.7629 -7.7466 -7.7191 -7.6610 -3.1712 -3.0053 -2.4712 -2.2927 -1.7918 -1.7020 0.7927 0.8008 1.1527 1.1613 1.9456 1.9484 2.2058 2.2176 2.6614 2.6701 2.9292 2.9550 7.9638 7.9746 8.9156 9.0270 9.4390 9.5135 11.5850 11.5943 k = 0.5000 0.1844-0.2677 ( 3432 PWs) bands (ev): -24.3364 -24.3364 -19.0479 -19.0471 -14.7972 -14.7776 -14.7065 -14.6862 -8.3602 -8.3313 -8.0205 -7.9532 -7.7654 -7.7493 -7.7230 -7.6668 -3.1387 -2.9725 -2.4378 -2.2602 -1.7935 -1.7000 0.7839 0.7921 1.1312 1.1400 1.9560 1.9589 2.2217 2.2332 2.6754 2.6842 2.9462 2.9724 7.9368 7.9475 8.8419 8.9508 9.3818 9.4532 11.6236 11.6330 k = 0.5000 0.1939-0.2779 ( 3434 PWs) bands (ev): -24.3362 -24.3362 -19.0435 -19.0427 -14.7984 -14.7785 -14.7125 -14.6919 -8.3792 -8.3522 -8.0229 -7.9591 -7.7679 -7.7523 -7.7263 -7.6725 -3.1046 -2.9381 -2.4054 -2.2291 -1.7951 -1.6982 0.7766 0.7849 1.1101 1.1189 1.9678 1.9710 2.2374 2.2487 2.6897 2.6986 2.9631 2.9898 7.9093 7.9200 8.7674 8.8738 9.3213 9.3899 11.6624 11.6719 k = 0.5000 0.2035-0.2881 ( 3434 PWs) bands (ev): -24.3360 -24.3360 -19.0391 -19.0383 -14.7996 -14.7795 -14.7182 -14.6975 -8.3993 -8.3740 -8.0252 -7.9647 -7.7704 -7.7554 -7.7294 -7.6781 -3.0690 -2.9020 -2.3742 -2.1993 -1.7969 -1.6968 0.7708 0.7791 1.0894 1.0983 1.9808 1.9844 2.2529 2.2640 2.7043 2.7132 2.9798 3.0070 7.8812 7.8920 8.6922 8.7962 9.2579 9.3237 11.7011 11.7107 k = 0.5000 0.2130-0.2983 ( 3432 PWs) bands (ev): -24.3357 -24.3357 -19.0347 -19.0338 -14.8007 -14.7806 -14.7236 -14.7029 -8.4202 -8.3964 -8.0276 -7.9699 -7.7730 -7.7586 -7.7322 -7.6836 -3.0320 -2.8646 -2.3443 -2.1711 -1.7987 -1.6956 0.7663 0.7747 1.0693 1.0782 1.9952 1.9992 2.2682 2.2790 2.7191 2.7281 2.9964 3.0240 7.8528 7.8637 8.6167 8.7182 9.1918 9.2551 11.7396 11.7492 k = 0.5000 0.2226-0.3085 ( 3428 PWs) bands (ev): -24.3355 -24.3355 -19.0303 -19.0294 -14.8019 -14.7819 -14.7287 -14.7082 -8.4418 -8.4193 -8.0300 -7.9747 -7.7756 -7.7618 -7.7350 -7.6889 -2.9937 -2.8259 -2.3156 -2.1444 -1.8005 -1.6948 0.7632 0.7716 1.0500 1.0589 2.0109 2.0154 2.2832 2.2938 2.7341 2.7430 3.0129 3.0409 7.8239 7.8350 8.5412 8.6401 9.1236 9.1844 11.7776 11.7871 k = 0.5000 0.2321-0.3187 ( 3428 PWs) bands (ev): -24.3353 -24.3353 -19.0259 -19.0251 -14.8030 -14.7833 -14.7334 -14.7133 -8.4640 -8.4426 -8.0325 -7.9793 -7.7782 -7.7650 -7.7377 -7.6942 -2.9544 -2.7860 -2.2883 -2.1192 -1.8024 -1.6943 0.7614 0.7698 1.0315 1.0404 2.0279 2.0328 2.2980 2.3082 2.7492 2.7581 3.0292 3.0576 7.7946 7.8062 8.4659 8.5620 9.0536 9.1120 11.8149 11.8243 k = 0.5000 0.2417-0.3289 ( 3430 PWs) bands (ev): -24.3351 -24.3351 -19.0216 -19.0208 -14.8041 -14.7849 -14.7378 -14.7182 -8.4866 -8.4661 -8.0350 -7.9835 -7.7807 -7.7681 -7.7406 -7.6993 -2.9143 -2.7453 -2.2623 -2.0957 -1.8043 -1.6943 0.7607 0.7691 1.0139 1.0228 2.0461 2.0514 2.3124 2.3223 2.7643 2.7731 3.0454 3.0742 7.7650 7.7771 8.3910 8.4843 8.9822 9.0383 11.8512 11.8605 k = 0.5000 0.2512-0.3391 ( 3430 PWs) bands (ev): -24.3348 -24.3348 -19.0173 -19.0165 -14.8052 -14.7867 -14.7417 -14.7229 -8.5094 -8.4897 -8.0375 -7.9874 -7.7833 -7.7710 -7.7435 -7.7044 -2.8734 -2.7038 -2.2378 -2.0739 -1.8062 -1.6946 0.7612 0.7695 0.9974 1.0062 2.0655 2.0713 2.3265 2.3360 2.7794 2.7881 3.0613 3.0905 7.7351 7.7480 8.3169 8.4071 8.9098 8.9636 11.8864 11.8955 k = 0.5000 0.2608-0.3493 ( 3424 PWs) bands (ev): -24.3346 -24.3346 -19.0131 -19.0123 -14.8063 -14.7887 -14.7452 -14.7274 -8.5323 -8.5133 -8.0401 -7.9911 -7.7858 -7.7739 -7.7465 -7.7094 -2.8321 -2.6617 -2.2147 -2.0537 -1.8081 -1.6954 0.7627 0.7710 0.9820 0.9906 2.0861 2.0922 2.3402 2.3493 2.7943 2.8030 3.0772 3.1066 7.7049 7.7188 8.2438 8.3307 8.8370 8.8885 11.9202 11.9290 k = 0.5000 0.2703-0.3595 ( 3428 PWs) bands (ev): -24.3344 -24.3344 -19.0090 -19.0082 -14.8073 -14.7908 -14.7482 -14.7316 -8.5552 -8.5368 -8.0426 -7.9947 -7.7883 -7.7767 -7.7496 -7.7143 -2.7904 -2.6192 -2.1931 -2.0352 -1.8100 -1.6967 0.7651 0.7733 0.9675 0.9761 2.1078 2.1142 2.3534 2.3622 2.8092 2.8177 3.0928 3.1225 7.6745 7.6896 8.1720 8.2553 8.7641 8.8134 11.9524 11.9608 k = 0.5000 0.2799-0.3697 ( 3424 PWs) bands (ev): -24.3342 -24.3342 -19.0050 -19.0042 -14.8083 -14.7930 -14.7509 -14.7356 -8.5778 -8.5600 -8.0451 -7.9981 -7.7907 -7.7794 -7.7528 -7.7191 -2.7486 -2.5765 -2.1729 -2.0184 -1.8119 -1.6986 0.7683 0.7763 0.9542 0.9626 2.1305 2.1371 2.3662 2.3746 2.8238 2.8321 3.1082 3.1381 7.6438 7.6605 8.1018 8.1812 8.6916 8.7387 11.9827 11.9908 k = 0.5000 0.2894-0.3799 ( 3420 PWs) bands (ev): -24.3340 -24.3340 -19.0011 -19.0003 -14.8093 -14.7953 -14.7532 -14.7393 -8.6000 -8.5829 -8.0475 -8.0014 -7.7929 -7.7819 -7.7561 -7.7239 -2.7069 -2.5337 -2.1543 -2.0031 -1.8137 -1.7009 0.7722 0.7801 0.9420 0.9502 2.1540 2.1607 2.3785 2.3866 2.8382 2.8463 3.1234 3.1534 7.6129 7.6314 8.0334 8.1086 8.6199 8.6648 12.0111 12.0188 k = 0.5000 0.2990-0.3901 ( 3420 PWs) bands (ev): -24.3338 -24.3338 -18.9973 -18.9966 -14.8103 -14.7977 -14.7551 -14.7427 -8.6217 -8.6052 -8.0498 -8.0047 -7.7951 -7.7844 -7.7594 -7.7286 -2.6654 -2.4911 -2.1371 -1.9893 -1.8154 -1.7039 0.7768 0.7845 0.9309 0.9387 2.1782 2.1851 2.3903 2.3980 2.8522 2.8601 3.1383 3.1683 7.5819 7.6023 7.9672 8.0378 8.5495 8.5922 12.0373 12.0445 k = 0.5000 0.3085-0.4003 ( 3416 PWs) bands (ev): -24.3336 -24.3336 -18.9937 -18.9930 -14.8113 -14.8000 -14.7568 -14.7459 -8.6428 -8.6270 -8.0520 -8.0080 -7.7971 -7.7867 -7.7627 -7.7333 -2.6243 -2.4488 -2.1215 -1.9771 -1.8170 -1.7074 0.7818 0.7893 0.9207 0.9283 2.2031 2.2099 2.4016 2.4088 2.8659 2.8735 3.1529 3.1829 7.5507 7.5734 7.9035 7.9691 8.4809 8.5214 12.0612 12.0679 k = 0.5000 0.3181-0.4105 ( 3416 PWs) bands (ev): -24.3335 -24.3335 -18.9902 -18.9895 -14.8122 -14.8023 -14.7583 -14.7489 -8.6632 -8.6481 -8.0540 -8.0113 -7.7990 -7.7889 -7.7661 -7.7379 -2.5838 -2.4070 -2.1075 -1.9661 -1.8186 -1.7116 0.7873 0.7945 0.9115 0.9188 2.2283 2.2350 2.4123 2.4191 2.8792 2.8865 3.1672 3.1969 7.5195 7.5445 7.8425 7.9027 8.4144 8.4526 12.0827 12.0889 k = 0.5000 0.3276-0.4207 ( 3416 PWs) bands (ev): -24.3333 -24.3333 -18.9869 -18.9863 -14.8130 -14.8045 -14.7596 -14.7516 -8.6827 -8.6684 -8.0559 -8.0145 -7.8007 -7.7910 -7.7694 -7.7425 -2.5441 -2.3658 -2.0950 -1.9564 -1.8201 -1.7164 0.7931 0.8000 0.9033 0.9102 2.2536 2.2602 2.4224 2.4287 2.8920 2.8990 3.1811 3.2104 7.4882 7.5158 7.7845 7.8389 8.3506 8.3865 12.1019 12.1075 k = 0.5000 0.3372-0.4309 ( 3416 PWs) bands (ev): -24.3332 -24.3332 -18.9838 -18.9832 -14.8139 -14.8066 -14.7607 -14.7540 -8.7014 -8.6878 -8.0575 -8.0178 -7.8022 -7.7929 -7.7726 -7.7470 -2.5054 -2.3255 -2.0842 -1.9478 -1.8216 -1.7220 0.7991 0.8056 0.8960 0.9025 2.2790 2.2853 2.4319 2.4378 2.9044 2.9110 3.1945 3.2233 7.4570 7.4872 7.7299 7.7781 8.2896 8.3232 12.1186 12.1237 k = 0.5000 0.3467-0.4411 ( 3414 PWs) bands (ev): -24.3330 -24.3330 -18.9808 -18.9802 -14.8147 -14.8085 -14.7617 -14.7562 -8.7190 -8.7062 -8.0590 -8.0211 -7.8036 -7.7947 -7.7758 -7.7514 -2.4677 -2.2862 -2.0750 -1.9400 -1.8231 -1.7283 0.8053 0.8114 0.8895 0.8956 2.3041 2.3101 2.4408 2.4462 2.9161 2.9224 3.2074 3.2355 7.4260 7.4588 7.6789 7.7206 8.2320 8.2633 12.1329 12.1375 k = 0.5000 0.3563-0.4513 ( 3414 PWs) bands (ev): -24.3329 -24.3329 -18.9780 -18.9775 -14.8155 -14.8103 -14.7625 -14.7582 -8.7355 -8.7236 -8.0602 -8.0243 -7.8047 -7.7964 -7.7788 -7.7558 -2.4313 -2.2482 -2.0674 -1.9329 -1.8246 -1.7353 0.8114 0.8171 0.8838 0.8894 2.3287 2.3343 2.4490 2.4539 2.9273 2.9332 3.2198 3.2470 7.3954 7.4305 7.6317 7.6668 8.1781 8.2070 12.1450 12.1491 k = 0.5000 0.3658-0.4615 ( 3414 PWs) bands (ev): -24.3328 -24.3328 -18.9755 -18.9750 -14.8162 -14.8119 -14.7633 -14.7599 -8.7508 -8.7398 -8.0612 -8.0276 -7.8055 -7.7979 -7.7817 -7.7601 -2.3962 -2.2116 -2.0614 -1.9264 -1.8262 -1.7432 0.8174 0.8226 0.8788 0.8840 2.3524 2.3577 2.4566 2.4610 2.9379 2.9434 3.2316 3.2576 7.3655 7.4026 7.5883 7.6168 8.1282 8.1546 12.1549 12.1585 k = 0.5000 0.3754-0.4717 ( 3410 PWs) bands (ev): -24.3326 -24.3326 -18.9731 -18.9726 -14.8169 -14.8133 -14.7640 -14.7614 -8.7650 -8.7549 -8.0620 -8.0308 -7.8062 -7.7992 -7.7844 -7.7643 -2.3626 -2.1768 -2.0568 -1.9203 -1.8280 -1.7519 0.8233 0.8280 0.8745 0.8792 2.3752 2.3800 2.4636 2.4675 2.9477 2.9528 3.2427 3.2673 7.3368 7.3749 7.5488 7.5712 8.0824 8.1064 12.1629 12.1661 k = 0.5000 0.3849-0.4819 ( 3418 PWs) bands (ev): -24.3325 -24.3325 -18.9710 -18.9706 -14.8176 -14.8146 -14.7646 -14.7628 -8.7778 -8.7687 -8.0625 -8.0340 -7.8066 -7.8004 -7.7869 -7.7684 -2.3307 -2.1446 -2.0529 -1.9144 -1.8300 -1.7615 0.8288 0.8330 0.8708 0.8750 2.3965 2.4010 2.4699 2.4733 2.9568 2.9614 3.2530 3.2760 7.3095 7.3479 7.5133 7.5300 8.0411 8.0626 12.1692 12.1719 k = 0.5000 0.3945-0.4921 ( 3416 PWs) bands (ev): -24.3324 -24.3324 -18.9690 -18.9687 -14.8181 -14.8157 -14.7652 -14.7639 -8.7893 -8.7811 -8.0627 -8.0371 -7.8067 -7.8014 -7.7892 -7.7723 -2.3004 -2.1165 -2.0484 -1.9088 -1.8323 -1.7720 0.8340 0.8376 0.8678 0.8715 2.4163 2.4203 2.4756 2.4785 2.9651 2.9692 3.2626 3.2836 7.2842 7.3217 7.4818 7.4935 8.0043 8.0234 12.1740 12.1763 k = 0.5000 0.4040-0.5023 ( 3420 PWs) bands (ev): -24.3324 -24.3324 -18.9673 -18.9670 -14.8187 -14.8166 -14.7657 -14.7649 -8.7993 -8.7922 -8.0627 -8.0401 -7.8066 -7.8022 -7.7912 -7.7760 -2.2719 -2.0962 -2.0395 -1.9033 -1.8349 -1.7835 0.8386 0.8416 0.8655 0.8685 2.4341 2.4377 2.4808 2.4831 2.9726 2.9762 3.2713 3.2902 7.2614 7.2968 7.4540 7.4618 7.9723 7.9888 12.1775 12.1795 k = 0.5617 0.4616 0.3701 ( 3420 PWs) bands (ev): -24.3324 -24.3324 -18.9673 -18.9670 -14.8187 -14.8166 -14.7657 -14.7649 -8.7993 -8.7922 -8.0627 -8.0401 -7.8066 -7.8022 -7.7912 -7.7760 -2.2719 -2.0962 -2.0395 -1.9032 -1.8349 -1.7835 0.8386 0.8416 0.8655 0.8685 2.4341 2.4377 2.4808 2.4831 2.9726 2.9762 3.2713 3.2902 7.2614 7.2968 7.4540 7.4618 7.9723 7.9888 12.1775 12.1795 k = 0.5529 0.4622 0.3796 ( 3420 PWs) bands (ev): -24.3323 -24.3323 -18.9660 -18.9657 -14.8191 -14.8174 -14.7661 -14.7656 -8.8073 -8.8012 -8.0624 -8.0428 -7.8063 -7.8029 -7.7929 -7.7793 -2.2471 -2.0878 -2.0240 -1.8984 -1.8375 -1.7949 0.8423 0.8447 0.8640 0.8663 2.4487 2.4519 2.4851 2.4869 2.9787 2.9818 3.2786 3.2953 7.2428 7.2753 7.4318 7.4367 7.9468 7.9610 12.1798 12.1815 k = 0.5441 0.4628 0.3890 ( 3418 PWs) bands (ev): -24.3322 -24.3322 -18.9648 -18.9646 -14.8194 -14.8180 -14.7665 -14.7662 -8.8141 -8.8090 -8.0619 -8.0454 -7.8058 -7.8033 -7.7943 -7.7825 -2.2239 -2.0874 -2.0035 -1.8938 -1.8403 -1.8071 0.8453 0.8470 0.8631 0.8647 2.4611 2.4640 2.4890 2.4903 2.9840 2.9866 3.2851 3.2993 7.2271 7.2556 7.4129 7.4157 7.9255 7.9374 12.1815 12.1829 k = 0.5353 0.4634 0.3984 ( 3414 PWs) bands (ev): -24.3322 -24.3322 -18.9638 -18.9636 -14.8197 -14.8186 -14.7668 -14.7666 -8.8196 -8.8155 -8.0612 -8.0478 -7.8052 -7.8036 -7.7954 -7.7854 -2.2023 -2.0916 -1.9814 -1.8898 -1.8433 -1.8198 0.8476 0.8486 0.8627 0.8637 2.4711 2.4736 2.4926 2.4934 2.9884 2.9905 3.2907 3.3024 7.2146 7.2383 7.3973 7.3987 7.9083 7.9178 12.1826 12.1837 k = 0.5265 0.4641 0.4079 ( 3416 PWs) bands (ev): -24.3322 -24.3322 -18.9631 -18.9629 -14.8198 -14.8190 -14.7670 -14.7670 -8.8237 -8.8206 -8.0603 -8.0501 -7.8046 -7.8038 -7.7960 -7.7881 -2.1824 -2.0988 -1.9596 -1.8870 -1.8464 -1.8324 0.8491 0.8496 0.8628 0.8633 2.4786 2.4806 2.4960 2.4963 2.9920 2.9936 3.2955 3.3044 7.2053 7.2237 7.3850 7.3856 7.8952 7.9023 12.1833 12.1842 k = 0.5176 0.4647 0.4173 ( 3414 PWs) bands (ev): -24.3321 -24.3321 -18.9625 -18.9624 -14.8199 -14.8194 -14.7672 -14.7672 -8.8266 -8.8245 -8.0591 -8.0523 -7.8042 -7.8039 -7.7961 -7.7905 -2.1642 -2.1082 -1.9388 -1.8867 -1.8495 -1.8438 0.8499 0.8501 0.8631 0.8632 2.4835 2.4850 2.4990 2.4991 2.9946 2.9957 3.2994 3.3054 7.1995 7.2120 7.3761 7.3763 7.8862 7.8909 12.1838 12.1844 k = 0.5088 0.4653 0.4268 ( 3414 PWs) bands (ev): -24.3321 -24.3321 -18.9622 -18.9621 -14.8199 -14.8196 -14.7673 -14.7673 -8.8281 -8.8270 -8.0577 -8.0543 -7.8039 -7.8039 -7.7955 -7.7926 -2.1476 -2.1196 -1.9198 -1.8918 -1.8520 -1.8512 0.8503 0.8503 0.8633 0.8634 2.4864 2.4871 2.5011 2.5011 2.9963 2.9969 3.3023 3.3053 7.1973 7.2036 7.3708 7.3708 7.8813 7.8836 12.1841 12.1844 k = 0.5000 0.4659 0.4362 ( 3420 PWs) bands (ev): -24.3321 -24.3321 -18.9621 -18.9621 -14.8198 -14.8198 -14.7674 -14.7674 -8.8282 -8.8282 -8.0561 -8.0561 -7.8038 -7.8038 -7.7943 -7.7943 -2.1327 -2.1327 -1.9034 -1.9034 -1.8533 -1.8533 0.8504 0.8504 0.8634 0.8634 2.4875 2.4875 2.5018 2.5018 2.9971 2.9971 3.3043 3.3043 7.1987 7.1987 7.3690 7.3690 7.8804 7.8804 12.1843 12.1843 k = 0.5000 0.4659 0.4362 ( 3420 PWs) bands (ev): -24.3321 -24.3321 -18.9621 -18.9621 -14.8198 -14.8198 -14.7674 -14.7674 -8.8282 -8.8282 -8.0561 -8.0561 -7.8038 -7.8038 -7.7943 -7.7943 -2.1327 -2.1327 -1.9034 -1.9034 -1.8533 -1.8533 0.8504 0.8504 0.8634 0.8634 2.4875 2.4875 2.5018 2.5018 2.9971 2.9971 3.3043 3.3043 7.1987 7.1987 7.3690 7.3690 7.8804 7.8804 12.1843 12.1843 k = 0.4914 0.4579 0.4287 ( 3423 PWs) bands (ev): -24.3321 -24.3321 -18.9622 -18.9622 -14.8197 -14.8197 -14.7673 -14.7673 -8.8276 -8.8276 -8.0559 -8.0559 -7.8038 -7.8038 -7.7941 -7.7941 -2.1335 -2.1335 -1.9042 -1.9042 -1.8543 -1.8542 0.8508 0.8508 0.8638 0.8639 2.4870 2.4870 2.5013 2.5014 2.9968 2.9968 3.3028 3.3028 7.2008 7.2008 7.3710 7.3713 7.8820 7.8820 12.1844 12.1844 k = 0.4828 0.4499 0.4212 ( 3417 PWs) bands (ev): -24.3322 -24.3322 -18.9627 -18.9627 -14.8193 -14.8193 -14.7669 -14.7669 -8.8259 -8.8259 -8.0555 -8.0555 -7.8035 -7.8035 -7.7935 -7.7935 -2.1358 -2.1358 -1.9066 -1.9066 -1.8572 -1.8571 0.8519 0.8519 0.8648 0.8651 2.4856 2.4856 2.4998 2.5000 2.9960 2.9960 3.2984 3.2984 7.2071 7.2071 7.3774 7.3779 7.8868 7.8868 12.1845 12.1845 k = 0.4741 0.4418 0.4137 ( 3417 PWs) bands (ev): -24.3322 -24.3322 -18.9636 -18.9636 -14.8187 -14.8187 -14.7662 -14.7662 -8.8229 -8.8229 -8.0548 -8.0548 -7.8032 -7.8032 -7.7924 -7.7924 -2.1396 -2.1396 -1.9104 -1.9104 -1.8622 -1.8620 0.8539 0.8539 0.8666 0.8670 2.4833 2.4833 2.4974 2.4976 2.9947 2.9947 3.2912 3.2912 7.2175 7.2175 7.3880 7.3888 7.8948 7.8948 12.1845 12.1845 k = 0.4655 0.4338 0.4061 ( 3417 PWs) bands (ev): -24.3323 -24.3323 -18.9648 -18.9648 -14.8178 -14.8178 -14.7654 -14.7654 -8.8188 -8.8188 -8.0538 -8.0538 -7.8027 -7.8027 -7.7909 -7.7909 -2.1449 -2.1449 -1.9158 -1.9158 -1.8690 -1.8687 0.8566 0.8566 0.8692 0.8697 2.4800 2.4800 2.4941 2.4944 2.9929 2.9929 3.2811 3.2811 7.2321 7.2321 7.4029 7.4039 7.9059 7.9059 12.1843 12.1843 k = 0.4569 0.4258 0.3986 ( 3417 PWs) bands (ev): -24.3323 -24.3323 -18.9663 -18.9663 -14.8166 -14.8166 -14.7642 -14.7642 -8.8135 -8.8135 -8.0525 -8.0525 -7.8021 -7.8021 -7.7889 -7.7889 -2.1517 -2.1517 -1.9227 -1.9227 -1.8777 -1.8774 0.8601 0.8601 0.8725 0.8732 2.4758 2.4758 2.4898 2.4902 2.9905 2.9905 3.2683 3.2683 7.2507 7.2507 7.4219 7.4232 7.9201 7.9201 12.1836 12.1836 k = 0.4483 0.4177 0.3911 ( 3417 PWs) bands (ev): -24.3324 -24.3324 -18.9681 -18.9681 -14.8152 -14.8152 -14.7628 -14.7628 -8.8070 -8.8070 -8.0510 -8.0510 -7.8013 -7.8013 -7.7866 -7.7866 -2.1601 -2.1601 -1.9311 -1.9311 -1.8883 -1.8879 0.8643 0.8643 0.8766 0.8773 2.4708 2.4708 2.4847 2.4852 2.9876 2.9876 3.2529 3.2529 7.2733 7.2733 7.4451 7.4467 7.9372 7.9372 12.1819 12.1819 k = 0.4397 0.4097 0.3836 ( 3417 PWs) bands (ev): -24.3325 -24.3325 -18.9703 -18.9703 -14.8136 -14.8136 -14.7612 -14.7612 -8.7993 -8.7993 -8.0493 -8.0493 -7.8004 -7.8004 -7.7838 -7.7838 -2.1699 -2.1699 -1.9408 -1.9408 -1.9008 -1.9003 0.8693 0.8693 0.8814 0.8823 2.4649 2.4649 2.4788 2.4793 2.9843 2.9843 3.2351 3.2351 7.2998 7.2998 7.4723 7.4741 7.9572 7.9572 12.1787 12.1787 k = 0.4310 0.4017 0.3761 ( 3411 PWs) bands (ev): -24.3327 -24.3327 -18.9727 -18.9727 -14.8117 -14.8117 -14.7594 -14.7594 -8.7905 -8.7905 -8.0473 -8.0473 -7.7994 -7.7994 -7.7807 -7.7807 -2.1813 -2.1813 -1.9519 -1.9519 -1.9149 -1.9144 0.8751 0.8751 0.8870 0.8880 2.4583 2.4583 2.4721 2.4727 2.9804 2.9804 3.2150 3.2150 7.3301 7.3301 7.5034 7.5055 7.9799 7.9799 12.1736 12.1736 k = 0.4224 0.3936 0.3685 ( 3414 PWs) bands (ev): -24.3328 -24.3328 -18.9755 -18.9755 -14.8096 -14.8096 -14.7573 -14.7573 -8.7805 -8.7805 -8.0451 -8.0451 -7.7983 -7.7983 -7.7773 -7.7773 -2.1942 -2.1942 -1.9642 -1.9642 -1.9309 -1.9303 0.8817 0.8817 0.8933 0.8944 2.4510 2.4510 2.4647 2.4654 2.9761 2.9761 3.1928 3.1928 7.3641 7.3641 7.5384 7.5406 8.0051 8.0051 12.1656 12.1656 k = 0.4138 0.3856 0.3610 ( 3420 PWs) bands (ev): -24.3330 -24.3330 -18.9785 -18.9785 -14.8073 -14.8073 -14.7550 -14.7549 -8.7694 -8.7694 -8.0427 -8.0427 -7.7971 -7.7971 -7.7735 -7.7735 -2.2085 -2.2085 -1.9778 -1.9778 -1.9484 -1.9478 0.8890 0.8890 0.9003 0.9015 2.4430 2.4430 2.4566 2.4574 2.9713 2.9713 3.1686 3.1686 7.4016 7.4016 7.5769 7.5794 8.0329 8.0329 12.1541 12.1541 k = 0.4052 0.3776 0.3535 ( 3420 PWs) bands (ev): -24.3332 -24.3332 -18.9819 -18.9819 -14.8047 -14.8047 -14.7524 -14.7524 -8.7571 -8.7571 -8.0402 -8.0402 -7.7957 -7.7957 -7.7694 -7.7694 -2.2243 -2.2243 -1.9926 -1.9926 -1.9676 -1.9669 0.8970 0.8970 0.9081 0.9094 2.4344 2.4344 2.4480 2.4488 2.9661 2.9661 3.1428 3.1428 7.4425 7.4425 7.6191 7.6218 8.0629 8.0629 12.1382 12.1382 k = 0.3966 0.3695 0.3460 ( 3414 PWs) bands (ev): -24.3333 -24.3333 -18.9855 -18.9855 -14.8019 -14.8019 -14.7496 -14.7496 -8.7436 -8.7436 -8.0375 -8.0375 -7.7942 -7.7942 -7.7650 -7.7650 -2.2416 -2.2416 -2.0084 -2.0084 -1.9883 -1.9876 0.9058 0.9058 0.9166 0.9180 2.4252 2.4252 2.4388 2.4396 2.9605 2.9605 3.1155 3.1155 7.4867 7.4867 7.6646 7.6675 8.0951 8.0951 12.1171 12.1171 k = 0.3879 0.3615 0.3385 ( 3396 PWs) bands (ev): -24.3335 -24.3335 -18.9893 -18.9893 -14.7989 -14.7989 -14.7467 -14.7466 -8.7291 -8.7291 -8.0346 -8.0346 -7.7926 -7.7926 -7.7603 -7.7603 -2.2603 -2.2603 -2.0253 -2.0253 -2.0104 -2.0096 0.9154 0.9154 0.9259 0.9273 2.4156 2.4156 2.4291 2.4300 2.9544 2.9544 3.0870 3.0870 7.5340 7.5340 7.7134 7.7165 8.1292 8.1292 12.0901 12.0901 k = 0.3793 0.3535 0.3309 ( 3396 PWs) bands (ev): -24.3338 -24.3338 -18.9934 -18.9934 -14.7957 -14.7957 -14.7435 -14.7435 -8.7134 -8.7134 -8.0316 -8.0316 -7.7910 -7.7910 -7.7554 -7.7554 -2.2804 -2.2804 -2.0431 -2.0431 -2.0339 -2.0331 0.9256 0.9256 0.9358 0.9373 2.4055 2.4055 2.4190 2.4199 2.9479 2.9479 3.0574 3.0574 7.5842 7.5842 7.7652 7.7685 8.1651 8.1651 12.0567 12.0567 k = 0.3707 0.3454 0.3234 ( 3408 PWs) bands (ev): -24.3340 -24.3340 -18.9978 -18.9978 -14.7923 -14.7923 -14.7401 -14.7401 -8.6967 -8.6967 -8.0285 -8.0285 -7.7893 -7.7893 -7.7503 -7.7503 -2.3018 -2.3018 -2.0619 -2.0619 -2.0586 -2.0578 0.9365 0.9365 0.9464 0.9480 2.3951 2.3951 2.4085 2.4095 2.9411 2.9411 3.0269 3.0269 7.6370 7.6370 7.8199 7.8234 8.2026 8.2026 12.0167 12.0167 k = 0.3621 0.3374 0.3159 ( 3408 PWs) bands (ev): -24.3343 -24.3343 -19.0023 -19.0023 -14.7888 -14.7888 -14.7366 -14.7366 -8.6789 -8.6789 -8.0254 -8.0254 -7.7875 -7.7875 -7.7451 -7.7451 -2.3245 -2.3245 -2.0846 -2.0838 -2.0814 -2.0814 0.9481 0.9481 0.9577 0.9593 2.3844 2.3844 2.3977 2.3987 2.9339 2.9339 2.9958 2.9958 7.6925 7.6925 7.8773 7.8810 8.2415 8.2415 11.9702 11.9702 k = 0.3534 0.3294 0.3084 ( 3411 PWs) bands (ev): -24.3345 -24.3345 -19.0071 -19.0071 -14.7850 -14.7850 -14.7328 -14.7328 -8.6600 -8.6600 -8.0221 -8.0221 -7.7856 -7.7856 -7.7398 -7.7398 -2.3484 -2.3484 -2.1116 -2.1108 -2.1018 -2.1018 0.9604 0.9604 0.9697 0.9714 2.3734 2.3734 2.3867 2.3877 2.9263 2.9263 2.9644 2.9644 7.7504 7.7504 7.9373 7.9412 8.2817 8.2817 11.9175 11.9175 k = 0.3448 0.3213 0.3008 ( 3405 PWs) bands (ev): -24.3348 -24.3348 -19.0120 -19.0120 -14.7811 -14.7811 -14.7290 -14.7289 -8.6402 -8.6402 -8.0188 -8.0188 -7.7837 -7.7837 -7.7343 -7.7343 -2.3734 -2.3734 -2.1397 -2.1388 -2.1230 -2.1230 0.9734 0.9734 0.9824 0.9841 2.3622 2.3622 2.3755 2.3766 2.9182 2.9182 2.9330 2.9331 7.8103 7.8103 7.9997 8.0037 8.3229 8.3229 11.8594 11.8594 k = 0.3362 0.3133 0.2933 ( 3408 PWs) bands (ev): -24.3351 -24.3351 -19.0172 -19.0172 -14.7770 -14.7770 -14.7249 -14.7249 -8.6193 -8.6193 -8.0154 -8.0154 -7.7817 -7.7817 -7.7288 -7.7288 -2.3995 -2.3995 -2.1686 -2.1677 -2.1449 -2.1449 0.9870 0.9870 0.9956 0.9974 2.3508 2.3508 2.3641 2.3653 2.8999 2.8999 2.9115 2.9115 7.8723 7.8723 8.0642 8.0684 8.3650 8.3650 11.7965 11.7965 k = 0.3276 0.3053 0.2858 ( 3414 PWs) bands (ev): -24.3354 -24.3354 -19.0224 -19.0224 -14.7728 -14.7728 -14.7207 -14.7207 -8.5976 -8.5976 -8.0120 -8.0120 -7.7797 -7.7797 -7.7232 -7.7232 -2.4266 -2.4266 -2.1984 -2.1975 -2.1674 -2.1674 1.0012 1.0012 1.0095 1.0113 2.3394 2.3394 2.3527 2.3539 2.8688 2.8688 2.9027 2.9027 7.9360 7.9360 8.1308 8.1351 8.4079 8.4079 11.7296 11.7296 k = 0.3190 0.2972 0.2783 ( 3414 PWs) bands (ev): -24.3357 -24.3357 -19.0278 -19.0278 -14.7684 -14.7684 -14.7164 -14.7164 -8.5749 -8.5749 -8.0086 -8.0086 -7.7777 -7.7776 -7.7177 -7.7177 -2.4546 -2.4546 -2.2289 -2.2280 -2.1906 -2.1906 1.0160 1.0160 1.0240 1.0258 2.3279 2.3279 2.3412 2.3424 2.8376 2.8376 2.8941 2.8941 8.0012 8.0012 8.1992 8.2036 8.4512 8.4512 11.6595 11.6595 k = 0.3103 0.2892 0.2708 ( 3420 PWs) bands (ev): -24.3360 -24.3360 -19.0333 -19.0333 -14.7639 -14.7639 -14.7120 -14.7119 -8.5514 -8.5514 -8.0051 -8.0051 -7.7756 -7.7756 -7.7121 -7.7121 -2.4834 -2.4834 -2.2599 -2.2590 -2.2144 -2.2144 1.0313 1.0313 1.0390 1.0408 2.3164 2.3164 2.3298 2.3310 2.8068 2.8068 2.8853 2.8853 8.0677 8.0677 8.2692 8.2738 8.4950 8.4950 11.5869 11.5869 k = 0.3017 0.2812 0.2632 ( 3420 PWs) bands (ev): -24.3363 -24.3363 -19.0389 -19.0389 -14.7593 -14.7593 -14.7074 -14.7074 -8.5272 -8.5272 -8.0015 -8.0015 -7.7735 -7.7735 -7.7067 -7.7067 -2.5129 -2.5129 -2.2915 -2.2906 -2.2388 -2.2388 1.0472 1.0472 1.0546 1.0564 2.3050 2.3050 2.3183 2.3196 2.7767 2.7767 2.8764 2.8764 8.1351 8.1351 8.3406 8.3453 8.5390 8.5390 11.5125 11.5125 k = 0.2931 0.2731 0.2557 ( 3420 PWs) bands (ev): -24.3367 -24.3367 -19.0446 -19.0446 -14.7546 -14.7546 -14.7027 -14.7027 -8.5022 -8.5022 -7.9979 -7.9979 -7.7714 -7.7713 -7.7013 -7.7013 -2.5429 -2.5429 -2.3235 -2.3226 -2.2637 -2.2637 1.0636 1.0636 1.0706 1.0724 2.2936 2.2936 2.3070 2.3083 2.7473 2.7473 2.8673 2.8673 8.2033 8.2033 8.4133 8.4181 8.5831 8.5831 11.4370 11.4370 k = 0.2845 0.2651 0.2482 ( 3414 PWs) bands (ev): -24.3370 -24.3370 -19.0504 -19.0504 -14.7498 -14.7498 -14.6980 -14.6980 -8.4765 -8.4765 -7.9943 -7.9943 -7.7692 -7.7692 -7.6959 -7.6959 -2.5735 -2.5735 -2.3558 -2.3549 -2.2892 -2.2892 1.0804 1.0804 1.0872 1.0890 2.2823 2.2823 2.2958 2.2971 2.7188 2.7188 2.8581 2.8581 8.2718 8.2718 8.4871 8.4920 8.6273 8.6273 11.3609 11.3609 k = 0.2759 0.2571 0.2407 ( 3414 PWs) bands (ev): -24.3373 -24.3373 -19.0562 -19.0562 -14.7450 -14.7450 -14.6932 -14.6932 -8.4503 -8.4503 -7.9906 -7.9906 -7.7671 -7.7671 -7.6907 -7.6907 -2.6044 -2.6044 -2.3883 -2.3874 -2.3151 -2.3151 1.0977 1.0977 1.1041 1.1059 2.2712 2.2712 2.2847 2.2860 2.6912 2.6912 2.8489 2.8489 8.3402 8.3403 8.5617 8.5667 8.6714 8.6714 11.2847 11.2847 k = 0.2672 0.2490 0.2332 ( 3423 PWs) bands (ev): -24.3377 -24.3377 -19.0621 -19.0621 -14.7401 -14.7401 -14.6883 -14.6883 -8.4237 -8.4237 -7.9869 -7.9869 -7.7650 -7.7650 -7.6856 -7.6856 -2.6357 -2.6357 -2.4209 -2.4200 -2.3415 -2.3415 1.1153 1.1153 1.1215 1.1233 2.2602 2.2602 2.2738 2.2751 2.6648 2.6648 2.8396 2.8396 8.4081 8.4081 8.6369 8.6420 8.7156 8.7156 11.2090 11.2090 k = 0.2586 0.2410 0.2256 ( 3441 PWs) bands (ev): -24.3381 -24.3381 -19.0679 -19.0679 -14.7351 -14.7351 -14.6834 -14.6834 -8.3966 -8.3966 -7.9831 -7.9831 -7.7630 -7.7630 -7.6807 -7.6807 -2.6671 -2.6671 -2.4535 -2.4526 -2.3683 -2.3683 1.1333 1.1333 1.1392 1.1409 2.2494 2.2494 2.2631 2.2644 2.6394 2.6394 2.8302 2.8302 8.4749 8.4749 8.7127 8.7178 8.7599 8.7599 11.1342 11.1342 k = 0.2500 0.2330 0.2181 ( 3435 PWs) bands (ev): -24.3384 -24.3384 -19.0738 -19.0738 -14.7301 -14.7301 -14.6785 -14.6784 -8.3693 -8.3693 -7.9791 -7.9791 -7.7609 -7.7609 -7.6758 -7.6758 -2.6986 -2.6986 -2.4860 -2.4852 -2.3954 -2.3954 1.1516 1.1516 1.1572 1.1589 2.2389 2.2389 2.2527 2.2540 2.6154 2.6154 2.8209 2.8209 8.5399 8.5399 8.7887 8.7939 8.8048 8.8048 11.0608 11.0608 k = 0.2414 0.2249 0.2106 ( 3459 PWs) bands (ev): -24.3388 -24.3388 -19.0796 -19.0796 -14.7252 -14.7252 -14.6735 -14.6735 -8.3419 -8.3419 -7.9751 -7.9751 -7.7589 -7.7589 -7.6711 -7.6711 -2.7301 -2.7301 -2.5184 -2.5175 -2.4229 -2.4229 1.1700 1.1700 1.1754 1.1771 2.2285 2.2285 2.2424 2.2437 2.5926 2.5926 2.8115 2.8115 8.6019 8.6019 8.8507 8.8507 8.8648 8.8700 10.9891 10.9891 k = 0.2328 0.2169 0.2031 ( 3465 PWs) bands (ev): -24.3392 -24.3392 -19.0854 -19.0854 -14.7202 -14.7202 -14.6686 -14.6685 -8.3145 -8.3145 -7.9708 -7.9708 -7.7570 -7.7569 -7.6665 -7.6665 -2.7614 -2.7614 -2.5504 -2.5496 -2.4506 -2.4506 1.1887 1.1887 1.1939 1.1955 2.2184 2.2184 2.2324 2.2337 2.5711 2.5711 2.8023 2.8023 8.6602 8.6602 8.8982 8.8982 8.9408 8.9461 10.9195 10.9195 k = 0.2241 0.2089 0.1955 ( 3477 PWs) bands (ev): -24.3395 -24.3395 -19.0912 -19.0912 -14.7152 -14.7152 -14.6636 -14.6636 -8.2873 -8.2873 -7.9663 -7.9663 -7.7550 -7.7550 -7.6619 -7.6619 -2.7926 -2.7926 -2.5822 -2.5814 -2.4785 -2.4785 1.2076 1.2076 1.2125 1.2141 2.2086 2.2086 2.2227 2.2240 2.5510 2.5510 2.7931 2.7931 8.7134 8.7134 8.9480 8.9480 9.0164 9.0218 10.8525 10.8525 k = 0.2155 0.2008 0.1880 ( 3446 PWs) bands (ev): -24.3399 -24.3399 -19.0968 -19.0968 -14.7102 -14.7102 -14.6587 -14.6587 -8.2604 -8.2604 -7.9614 -7.9614 -7.7531 -7.7531 -7.6574 -7.6574 -2.8234 -2.8234 -2.6134 -2.6127 -2.5065 -2.5065 1.2266 1.2266 1.2313 1.2328 2.1991 2.1991 2.2133 2.2146 2.5323 2.5323 2.7840 2.7840 8.7608 8.7608 9.0007 9.0007 9.0918 9.0971 10.7883 10.7883 k = 0.2069 0.1928 0.1805 ( 3446 PWs) bands (ev): -24.3402 -24.3402 -19.1024 -19.1024 -14.7053 -14.7053 -14.6538 -14.6538 -8.2341 -8.2341 -7.9561 -7.9561 -7.7512 -7.7512 -7.6530 -7.6530 -2.8538 -2.8538 -2.6442 -2.6434 -2.5347 -2.5346 1.2456 1.2456 1.2500 1.2515 2.1899 2.1899 2.2042 2.2055 2.5149 2.5149 2.7750 2.7750 8.8017 8.8017 9.0563 9.0563 9.1663 9.1716 10.7273 10.7273 k = 0.1983 0.1848 0.1730 ( 3446 PWs) bands (ev): -24.3406 -24.3406 -19.1078 -19.1078 -14.7004 -14.7004 -14.6490 -14.6490 -8.2086 -8.2086 -7.9504 -7.9504 -7.7495 -7.7494 -7.6486 -7.6486 -2.8838 -2.8838 -2.6743 -2.6736 -2.5627 -2.5627 1.2645 1.2645 1.2688 1.2702 2.1810 2.1810 2.1954 2.1967 2.4988 2.4988 2.7662 2.7662 8.8363 8.8363 9.1143 9.1143 9.2399 9.2452 10.6697 10.6697 k = 0.1897 0.1767 0.1655 ( 3440 PWs) bands (ev): -24.3409 -24.3409 -19.1132 -19.1132 -14.6956 -14.6956 -14.6442 -14.6442 -8.1841 -8.1841 -7.9440 -7.9440 -7.7477 -7.7477 -7.6441 -7.6441 -2.9132 -2.9132 -2.7038 -2.7031 -2.5907 -2.5907 1.2834 1.2834 1.2874 1.2888 2.1724 2.1724 2.1869 2.1882 2.4841 2.4841 2.7575 2.7575 8.8649 8.8649 9.1740 9.1740 9.3124 9.3177 10.6157 10.6157 k = 0.1810 0.1687 0.1579 ( 3431 PWs) bands (ev): -24.3413 -24.3413 -19.1184 -19.1184 -14.6909 -14.6909 -14.6396 -14.6396 -8.1610 -8.1610 -7.9370 -7.9370 -7.7461 -7.7460 -7.6395 -7.6395 -2.9420 -2.9420 -2.7324 -2.7318 -2.6185 -2.6185 1.3021 1.3021 1.3060 1.3072 2.1641 2.1641 2.1788 2.1800 2.4706 2.4706 2.7491 2.7491 8.8880 8.8880 9.2347 9.2347 9.3837 9.3889 10.5657 10.5657 k = 0.1724 0.1607 0.1504 ( 3428 PWs) bands (ev): -24.3416 -24.3416 -19.1235 -19.1235 -14.6863 -14.6863 -14.6350 -14.6350 -8.1395 -8.1395 -7.9290 -7.9290 -7.7445 -7.7444 -7.6348 -7.6348 -2.9700 -2.9700 -2.7603 -2.7596 -2.6461 -2.6461 1.3206 1.3206 1.3243 1.3255 2.1561 2.1561 2.1709 2.1722 2.4584 2.4584 2.7409 2.7409 8.9061 8.9061 9.2956 9.2956 9.4534 9.4586 10.5197 10.5197 k = 0.1638 0.1526 0.1429 ( 3431 PWs) bands (ev): -24.3419 -24.3419 -19.1284 -19.1284 -14.6818 -14.6818 -14.6306 -14.6306 -8.1199 -8.1199 -7.9202 -7.9202 -7.7429 -7.7429 -7.6299 -7.6299 -2.9972 -2.9972 -2.7872 -2.7866 -2.6732 -2.6732 1.3388 1.3388 1.3423 1.3435 2.1485 2.1485 2.1634 2.1646 2.4473 2.4473 2.7329 2.7329 8.9197 8.9197 9.3560 9.3560 9.5213 9.5265 10.4778 10.4778 k = 0.1552 0.1446 0.1354 ( 3419 PWs) bands (ev): -24.3423 -24.3423 -19.1331 -19.1331 -14.6775 -14.6775 -14.6262 -14.6262 -8.1023 -8.1023 -7.9103 -7.9103 -7.7415 -7.7414 -7.6246 -7.6246 -3.0236 -3.0236 -2.8132 -2.8126 -2.6999 -2.6999 1.3566 1.3566 1.3600 1.3611 2.1412 2.1412 2.1562 2.1574 2.4375 2.4375 2.7252 2.7252 8.9291 8.9291 9.4154 9.4154 9.5875 9.5925 10.4401 10.4401 k = 0.1466 0.1366 0.1279 ( 3431 PWs) bands (ev): -24.3426 -24.3426 -19.1376 -19.1376 -14.6733 -14.6733 -14.6221 -14.6221 -8.0868 -8.0868 -7.8997 -7.8997 -7.7401 -7.7401 -7.6191 -7.6191 -3.0490 -3.0490 -2.8381 -2.8375 -2.7260 -2.7260 1.3741 1.3741 1.3773 1.3783 2.1342 2.1342 2.1494 2.1506 2.4287 2.4287 2.7178 2.7178 8.9347 8.9347 9.4733 9.4733 9.6514 9.6563 10.4066 10.4066 k = 0.1379 0.1285 0.1203 ( 3425 PWs) bands (ev): -24.3429 -24.3429 -19.1420 -19.1420 -14.6692 -14.6692 -14.6181 -14.6181 -8.0735 -8.0735 -7.8883 -7.8883 -7.7388 -7.7388 -7.6132 -7.6132 -3.0735 -3.0735 -2.8619 -2.8614 -2.7514 -2.7514 1.3910 1.3910 1.3941 1.3950 2.1276 2.1276 2.1429 2.1440 2.4209 2.4209 2.7107 2.7107 8.9370 8.9370 9.5294 9.5294 9.7131 9.7179 10.3770 10.3770 k = 0.1293 0.1205 0.1128 ( 3431 PWs) bands (ev): -24.3432 -24.3432 -19.1461 -19.1461 -14.6654 -14.6654 -14.6142 -14.6142 -8.0621 -8.0621 -7.8764 -7.8764 -7.7376 -7.7376 -7.6068 -7.6068 -3.0968 -3.0968 -2.8846 -2.8841 -2.7759 -2.7759 1.4073 1.4073 1.4103 1.4112 2.1213 2.1213 2.1367 2.1378 2.4141 2.4141 2.7039 2.7039 8.9363 8.9363 9.5833 9.5833 9.7722 9.7769 10.3514 10.3514 k = 0.1207 0.1125 0.1053 ( 3431 PWs) bands (ev): -24.3434 -24.3434 -19.1500 -19.1500 -14.6617 -14.6617 -14.6106 -14.6106 -8.0526 -8.0526 -7.8645 -7.8645 -7.7364 -7.7364 -7.6000 -7.6000 -3.1190 -3.1190 -2.9060 -2.9055 -2.7996 -2.7996 1.4231 1.4231 1.4259 1.4267 2.1154 2.1154 2.1309 2.1320 2.4081 2.4081 2.6975 2.6975 8.9331 8.9331 9.6346 9.6346 9.8286 9.8332 10.3294 10.3294 k = 0.1121 0.1044 0.0978 ( 3437 PWs) bands (ev): -24.3437 -24.3437 -19.1537 -19.1537 -14.6582 -14.6582 -14.6071 -14.6071 -8.0447 -8.0447 -7.8528 -7.8528 -7.7354 -7.7354 -7.5927 -7.5927 -3.1400 -3.1400 -2.9262 -2.9258 -2.8222 -2.8222 1.4381 1.4381 1.4409 1.4416 2.1099 2.1099 2.1255 2.1265 2.4030 2.4030 2.6915 2.6915 8.9277 8.9277 9.6832 9.6832 9.8822 9.8865 10.3109 10.3109 k = 0.1034 0.0964 0.0903 ( 3443 PWs) bands (ev): -24.3440 -24.3440 -19.1572 -19.1572 -14.6549 -14.6549 -14.6039 -14.6039 -8.0382 -8.0382 -7.8416 -7.8416 -7.7344 -7.7344 -7.5850 -7.5850 -3.1598 -3.1598 -2.9451 -2.9447 -2.8437 -2.8437 1.4524 1.4524 1.4550 1.4557 2.1047 2.1047 2.1204 2.1213 2.3986 2.3986 2.6858 2.6858 8.9207 8.9207 9.7287 9.7287 9.9326 9.9367 10.2955 10.2955 k = 0.0948 0.0884 0.0827 ( 3437 PWs) bands (ev): -24.3442 -24.3442 -19.1604 -19.1604 -14.6518 -14.6518 -14.6008 -14.6008 -8.0328 -8.0328 -7.8311 -7.8311 -7.7335 -7.7335 -7.5769 -7.5769 -3.1782 -3.1782 -2.9626 -2.9622 -2.8639 -2.8639 1.4658 1.4658 1.4684 1.4690 2.0999 2.0999 2.1157 2.1166 2.3948 2.3948 2.6805 2.6805 8.9125 8.9125 9.7709 9.7709 9.9798 9.9837 10.2831 10.2831 k = 0.0862 0.0803 0.0752 ( 3440 PWs) bands (ev): -24.3444 -24.3444 -19.1633 -19.1633 -14.6490 -14.6490 -14.5980 -14.5980 -8.0283 -8.0283 -7.8217 -7.8217 -7.7326 -7.7326 -7.5687 -7.5687 -3.1952 -3.1952 -2.9787 -2.9784 -2.8827 -2.8827 1.4783 1.4783 1.4808 1.4813 2.0954 2.0954 2.1113 2.1122 2.3917 2.3917 2.6757 2.6757 8.9035 8.9035 9.8096 9.8096 10.0236 10.0272 10.2734 10.2734 k = 0.0776 0.0723 0.0677 ( 3440 PWs) bands (ev): -24.3446 -24.3446 -19.1660 -19.1660 -14.6464 -14.6464 -14.5955 -14.5955 -8.0246 -8.0246 -7.8132 -7.8132 -7.7319 -7.7319 -7.5603 -7.5603 -3.2109 -3.2109 -2.9935 -2.9932 -2.9001 -2.9001 1.4899 1.4899 1.4923 1.4928 2.0913 2.0913 2.1073 2.1081 2.3890 2.3890 2.6713 2.6713 8.8941 8.8941 9.8446 9.8446 10.0638 10.0671 10.2659 10.2659 k = 0.0690 0.0643 0.0602 ( 3440 PWs) bands (ev): -24.3448 -24.3448 -19.1685 -19.1685 -14.6441 -14.6441 -14.5931 -14.5931 -8.0215 -8.0215 -7.8058 -7.8058 -7.7312 -7.7312 -7.5522 -7.5522 -3.2250 -3.2250 -3.0067 -3.0064 -2.9159 -2.9159 1.5004 1.5004 1.5028 1.5032 2.0877 2.0877 2.1038 2.1045 2.3869 2.3869 2.6673 2.6673 8.8847 8.8847 9.8758 9.8758 10.1002 10.1032 10.2606 10.2606 k = 0.0603 0.0562 0.0526 ( 3443 PWs) bands (ev): -24.3449 -24.3449 -19.1706 -19.1706 -14.6420 -14.6420 -14.5911 -14.5911 -8.0190 -8.0190 -7.7995 -7.7995 -7.7306 -7.7306 -7.5443 -7.5443 -3.2376 -3.2376 -3.0185 -3.0182 -2.9301 -2.9301 1.5098 1.5098 1.5122 1.5125 2.0844 2.0844 2.1006 2.1012 2.3851 2.3851 2.6637 2.6637 8.8756 8.8756 9.9031 9.9031 10.1327 10.1354 10.2570 10.2570 k = 0.0517 0.0482 0.0451 ( 3449 PWs) bands (ev): -24.3451 -24.3451 -19.1725 -19.1725 -14.6402 -14.6402 -14.5893 -14.5893 -8.0170 -8.0170 -7.7942 -7.7942 -7.7301 -7.7301 -7.5371 -7.5371 -3.2486 -3.2486 -3.0287 -3.0285 -2.9426 -2.9426 1.5181 1.5181 1.5204 1.5207 2.0815 2.0815 2.0978 2.0984 2.3837 2.3837 2.6606 2.6606 8.8671 8.8671 9.9263 9.9263 10.1612 10.1636 10.2549 10.2549 k = 0.0431 0.0402 0.0376 ( 3443 PWs) bands (ev): -24.3452 -24.3452 -19.1741 -19.1741 -14.6386 -14.6386 -14.5877 -14.5877 -8.0154 -8.0154 -7.7899 -7.7899 -7.7297 -7.7297 -7.5305 -7.5305 -3.2580 -3.2580 -3.0374 -3.0373 -2.9532 -2.9532 1.5252 1.5252 1.5275 1.5277 2.0791 2.0791 2.0955 2.0959 2.3826 2.3826 2.6580 2.6580 8.8595 8.8595 9.9457 9.9457 10.1855 10.1876 10.2540 10.2540 k = 0.0345 0.0321 0.0301 ( 3449 PWs) bands (ev): -24.3453 -24.3453 -19.1754 -19.1754 -14.6374 -14.6374 -14.5865 -14.5865 -8.0141 -8.0141 -7.7864 -7.7864 -7.7294 -7.7293 -7.5249 -7.5249 -3.2658 -3.2658 -3.0446 -3.0444 -2.9620 -2.9620 1.5311 1.5311 1.5333 1.5335 2.0771 2.0771 2.0935 2.0939 2.3818 2.3818 2.6558 2.6558 8.8530 8.8530 9.9612 9.9612 10.2056 10.2072 10.2539 10.2539 k = 0.0259 0.0241 0.0226 ( 3461 PWs) bands (ev): -24.3454 -24.3454 -19.1764 -19.1764 -14.6364 -14.6364 -14.5855 -14.5855 -8.0132 -8.0132 -7.7838 -7.7838 -7.7291 -7.7291 -7.5204 -7.5204 -3.2719 -3.2719 -3.0501 -3.0500 -2.9689 -2.9689 1.5357 1.5357 1.5379 1.5381 2.0755 2.0755 2.0920 2.0923 2.3812 2.3812 2.6541 2.6541 8.8478 8.8478 9.9730 9.9730 10.2213 10.2226 10.2542 10.2542 k = 0.0172 0.0161 0.0150 ( 3458 PWs) bands (ev): -24.3454 -24.3454 -19.1772 -19.1772 -14.6356 -14.6356 -14.5848 -14.5848 -8.0125 -8.0125 -7.7820 -7.7820 -7.7289 -7.7289 -7.5171 -7.5171 -3.2762 -3.2762 -3.0541 -3.0540 -2.9739 -2.9739 1.5390 1.5390 1.5412 1.5413 2.0744 2.0744 2.0909 2.0911 2.3808 2.3808 2.6529 2.6529 8.8439 8.8439 9.9814 9.9814 10.2328 10.2336 10.2547 10.2547 k = 0.0086 0.0080 0.0075 ( 3452 PWs) bands (ev): -24.3454 -24.3454 -19.1776 -19.1776 -14.6352 -14.6352 -14.5843 -14.5843 -8.0121 -8.0121 -7.7809 -7.7809 -7.7288 -7.7288 -7.5151 -7.5151 -3.2788 -3.2788 -3.0565 -3.0565 -2.9769 -2.9769 1.5410 1.5410 1.5432 1.5433 2.0737 2.0737 2.0903 2.0904 2.3805 2.3805 2.6522 2.6522 8.8416 8.8416 9.9863 9.9863 10.2397 10.2402 10.2552 10.2552 k = 0.0000 0.0000 0.0000 ( 3455 PWs) bands (ev): -24.3455 -24.3455 -19.1778 -19.1778 -14.6351 -14.6351 -14.5842 -14.5842 -8.0120 -8.0120 -7.7805 -7.7805 -7.7287 -7.7287 -7.5144 -7.5144 -3.2797 -3.2797 -3.0573 -3.0573 -2.9779 -2.9779 1.5416 1.5416 1.5439 1.5439 2.0735 2.0735 2.0902 2.0902 2.3804 2.3804 2.6519 2.6519 8.8408 8.8408 9.9880 9.9880 10.2422 10.2422 10.2553 10.2553 k = 0.0000 0.0000 0.0000 ( 3455 PWs) bands (ev): -24.3455 -24.3455 -19.1778 -19.1778 -14.6351 -14.6351 -14.5842 -14.5842 -8.0120 -8.0120 -7.7805 -7.7805 -7.7287 -7.7287 -7.5144 -7.5144 -3.2797 -3.2797 -3.0573 -3.0573 -2.9779 -2.9779 1.5416 1.5416 1.5439 1.5439 2.0735 2.0735 2.0902 2.0902 2.3804 2.3804 2.6519 2.6519 8.8408 8.8408 9.9880 9.9880 10.2422 10.2422 10.2553 10.2553 k = 0.0094-0.0007-0.0100 ( 3451 PWs) bands (ev): -24.3454 -24.3454 -19.1777 -19.1776 -14.6354 -14.6351 -14.5843 -14.5843 -8.0151 -8.0089 -7.7863 -7.7755 -7.7287 -7.7287 -7.5170 -7.5122 -3.2987 -3.2612 -3.0623 -3.0598 -2.9899 -2.9533 1.5411 1.5413 1.5436 1.5436 2.0702 2.0735 2.0886 2.0889 2.3807 2.3847 2.6514 2.6517 8.8410 8.8445 9.9836 9.9907 10.2396 10.2403 10.2538 10.2597 k = 0.0188-0.0013-0.0201 ( 3453 PWs) bands (ev): -24.3454 -24.3454 -19.1773 -19.1773 -14.6359 -14.6353 -14.5848 -14.5848 -8.0185 -8.0061 -7.7926 -7.7713 -7.7287 -7.7286 -7.5200 -7.5104 -3.3178 -3.2436 -3.0781 -3.0639 -2.9857 -2.9225 1.5398 1.5403 1.5426 1.5427 2.0624 2.0695 2.0851 2.0866 2.3853 2.3929 2.6501 2.6506 8.8451 8.8521 9.9776 9.9918 10.2325 10.2357 10.2548 10.2651 k = 0.0281-0.0020-0.0301 ( 3451 PWs) bands (ev): -24.3454 -24.3454 -19.1768 -19.1766 -14.6368 -14.6359 -14.5855 -14.5854 -8.0219 -8.0035 -7.7995 -7.7680 -7.7287 -7.7285 -7.5232 -7.5091 -3.3366 -3.2272 -3.0995 -3.0672 -2.9705 -2.8881 1.5375 1.5384 1.5408 1.5412 2.0493 2.0591 2.0827 2.0849 2.3936 2.4044 2.6480 2.6488 8.8530 8.8636 9.9698 9.9914 10.2228 10.2293 10.2566 10.2710 k = 0.0375-0.0027-0.0402 ( 3447 PWs) bands (ev): -24.3453 -24.3453 -19.1760 -19.1758 -14.6380 -14.6367 -14.5865 -14.5863 -8.0254 -8.0012 -7.8069 -7.7655 -7.7287 -7.7284 -7.5266 -7.5083 -3.3546 -3.2120 -3.1219 -3.0689 -2.9487 -2.8514 1.5340 1.5355 1.5383 1.5392 2.0321 2.0434 2.0814 2.0839 2.4049 2.4182 2.6451 2.6462 8.8644 8.8789 9.9600 9.9893 10.2109 10.2213 10.2591 10.2776 k = 0.0469-0.0033-0.0502 ( 3447 PWs) bands (ev): -24.3452 -24.3452 -19.1750 -19.1748 -14.6394 -14.6378 -14.5878 -14.5874 -8.0290 -7.9991 -7.8146 -7.7640 -7.7289 -7.7282 -7.5302 -7.5080 -3.3717 -3.1982 -3.1434 -3.0688 -2.9224 -2.8128 1.5293 1.5314 1.5353 1.5366 2.0120 2.0241 2.0807 2.0831 2.4183 2.4335 2.6416 2.6429 8.8792 8.8979 9.9480 9.9854 10.1968 10.2115 10.2623 10.2849 k = 0.0563-0.0040-0.0603 ( 3443 PWs) bands (ev): -24.3451 -24.3451 -19.1737 -19.1735 -14.6412 -14.6392 -14.5893 -14.5886 -8.0327 -7.9974 -7.8226 -7.7634 -7.7293 -7.7282 -7.5339 -7.5082 -3.3876 -3.1861 -3.1629 -3.0668 -2.8923 -2.7727 1.5229 1.5256 1.5319 1.5335 1.9901 2.0026 2.0800 2.0826 2.4330 2.4498 2.6375 2.6391 8.8970 8.9203 9.9335 9.9795 10.1805 10.2002 10.2666 10.2934 k = 0.0657-0.0046-0.0703 ( 3447 PWs) bands (ev): -24.3449 -24.3449 -19.1723 -19.1720 -14.6433 -14.6409 -14.5911 -14.5901 -8.0364 -7.9962 -7.8307 -7.7637 -7.7299 -7.7282 -7.5375 -7.5090 -3.4020 -3.1851 -3.1705 -3.0629 -2.8593 -2.7312 1.5146 1.5178 1.5281 1.5300 1.9675 1.9801 2.0794 2.0821 2.4486 2.4665 2.6328 2.6347 8.9175 8.9460 9.9164 9.9714 10.1623 10.1873 10.2722 10.3030 k = 0.0751-0.0053-0.0804 ( 3445 PWs) bands (ev): -24.3448 -24.3448 -19.1706 -19.1702 -14.6458 -14.6429 -14.5932 -14.5916 -8.0401 -7.9954 -7.8390 -7.7649 -7.7309 -7.7283 -7.5410 -7.5103 -3.4149 -3.2003 -3.1607 -3.0573 -2.8236 -2.6885 1.5041 1.5079 1.5239 1.5260 1.9449 1.9574 2.0788 2.0816 2.4646 2.4835 2.6277 2.6299 8.9404 8.9746 9.8965 9.9612 10.1421 10.1731 10.2793 10.3139 k = 0.0844-0.0060-0.0904 ( 3445 PWs) bands (ev): -24.3446 -24.3446 -19.1687 -19.1683 -14.6487 -14.6451 -14.5954 -14.5933 -8.0439 -7.9952 -7.8473 -7.7672 -7.7321 -7.7285 -7.5445 -7.5120 -3.4261 -3.2149 -3.1499 -3.0498 -2.7859 -2.6449 1.4911 1.4954 1.5192 1.5215 1.9231 1.9353 2.0781 2.0811 2.4808 2.5004 2.6223 2.6247 8.9650 9.0057 9.8737 9.9487 10.1201 10.1575 10.2881 10.3263 k = 0.0938-0.0066-0.1005 ( 3449 PWs) bands (ev): -24.3444 -24.3444 -19.1666 -19.1662 -14.6519 -14.6476 -14.5979 -14.5950 -8.0478 -7.9957 -7.8554 -7.7707 -7.7334 -7.7287 -7.5477 -7.5142 -3.4356 -3.2278 -3.1390 -3.0406 -2.7465 -2.6004 1.4752 1.4802 1.5141 1.5166 1.9026 1.9144 2.0775 2.0806 2.4970 2.5173 2.6165 2.6192 8.9908 9.0391 9.8480 9.9341 10.0965 10.1407 10.2989 10.3402 k = 0.1032-0.0073-0.1105 ( 3453 PWs) bands (ev): -24.3442 -24.3442 -19.1643 -19.1638 -14.6555 -14.6505 -14.6005 -14.5968 -8.0517 -7.9970 -7.8633 -7.7754 -7.7348 -7.7291 -7.5508 -7.5169 -3.4434 -3.2390 -3.1279 -3.0298 -2.7057 -2.5553 1.4564 1.4620 1.5084 1.5112 1.8841 1.8954 2.0768 2.0801 2.5131 2.5339 2.6106 2.6137 9.0170 9.0741 9.8194 9.9175 10.0714 10.1228 10.3116 10.3558 k = 0.1126-0.0080-0.1206 ( 3449 PWs) bands (ev): -24.3440 -24.3440 -19.1618 -19.1613 -14.6594 -14.6536 -14.6032 -14.5987 -8.0557 -7.9991 -7.8709 -7.7814 -7.7362 -7.7296 -7.5538 -7.5200 -3.4494 -3.2484 -3.1163 -3.0174 -2.6637 -2.5097 1.4345 1.4408 1.5024 1.5053 1.8678 1.8786 2.0761 2.0796 2.5291 2.5503 2.6047 2.6080 9.0428 9.1102 9.7881 9.8993 10.0449 10.1038 10.3265 10.3731 k = 0.1220-0.0086-0.1306 ( 3447 PWs) bands (ev): -24.3438 -24.3438 -19.1591 -19.1585 -14.6637 -14.6569 -14.6061 -14.6005 -8.0598 -8.0022 -7.8781 -7.7886 -7.7374 -7.7301 -7.5568 -7.5234 -3.4537 -3.2561 -3.1040 -3.0033 -2.6210 -2.4638 1.4097 1.4165 1.4958 1.4989 1.8540 1.8644 2.0755 2.0791 2.5449 2.5665 2.5988 2.6026 9.0673 9.1468 9.7542 9.8798 10.0172 10.0838 10.3436 10.3921 k = 0.1314-0.0093-0.1407 ( 3449 PWs) bands (ev): -24.3436 -24.3436 -19.1562 -19.1556 -14.6684 -14.6606 -14.6090 -14.6025 -8.0640 -8.0064 -7.8847 -7.7969 -7.7384 -7.7307 -7.5597 -7.5272 -3.4565 -3.2622 -3.0909 -2.9878 -2.5776 -2.4177 1.3820 1.3894 1.4888 1.4920 1.8427 1.8527 2.0748 2.0785 2.5604 2.5819 2.5932 2.5976 9.0892 9.1829 9.7182 9.8595 9.9884 10.0629 10.3631 10.4131 k = 0.1407-0.0099-0.1507 ( 3447 PWs) bands (ev): -24.3433 -24.3433 -19.1531 -19.1525 -14.6733 -14.6646 -14.6120 -14.6045 -8.0684 -8.0116 -7.8909 -7.8062 -7.7394 -7.7313 -7.5628 -7.5312 -3.4577 -3.2669 -3.0767 -2.9707 -2.5339 -2.3715 1.3520 1.3598 1.4812 1.4846 1.8339 1.8434 2.0741 2.0780 2.5751 2.5871 2.5912 2.6003 9.1075 9.2173 9.6805 9.8388 9.9588 10.0415 10.3850 10.4360 k = 0.1501-0.0106-0.1607 ( 3449 PWs) bands (ev): -24.3430 -24.3430 -19.1499 -19.1493 -14.6785 -14.6688 -14.6150 -14.6065 -8.0731 -8.0180 -7.8966 -7.8161 -7.7402 -7.7320 -7.5661 -7.5353 -3.4574 -3.2703 -3.0614 -2.9522 -2.4900 -2.3256 1.3199 1.3281 1.4732 1.4767 1.8274 1.8366 2.0735 2.0774 2.5811 2.5840 2.5944 2.6150 9.1207 9.2487 9.6419 9.8178 9.9292 10.0197 10.4096 10.4610 k = 0.1595-0.0113-0.1708 ( 3449 PWs) bands (ev): -24.3428 -24.3428 -19.1465 -19.1459 -14.6839 -14.6733 -14.6181 -14.6085 -8.0782 -8.0254 -7.9019 -7.8264 -7.7410 -7.7327 -7.5696 -7.5396 -3.4558 -3.2725 -3.0447 -2.9322 -2.4463 -2.2800 1.2863 1.2948 1.4647 1.4684 1.8230 1.8319 2.0729 2.0769 2.5766 2.5804 2.6083 2.6305 9.1277 9.2748 9.6038 9.7959 9.9007 9.9983 10.4369 10.4882 k = 0.1689-0.0119-0.1808 ( 3451 PWs) bands (ev): -24.3425 -24.3425 -19.1430 -19.1423 -14.6896 -14.6780 -14.6212 -14.6106 -8.0837 -8.0337 -7.9071 -7.8367 -7.7418 -7.7333 -7.5736 -7.5439 -3.4530 -3.2736 -3.0267 -2.9108 -2.4028 -2.2350 1.2516 1.2603 1.4557 1.4595 1.8205 1.8292 2.0722 2.0763 2.5722 2.5764 2.6234 2.6460 9.1275 9.2927 9.5679 9.7716 9.8752 9.9780 10.4672 10.5178 k = 0.1783-0.0126-0.1909 ( 3449 PWs) bands (ev): -24.3422 -24.3422 -19.1393 -19.1386 -14.6954 -14.6829 -14.6243 -14.6128 -8.0899 -8.0426 -7.9126 -7.8467 -7.7426 -7.7339 -7.5780 -7.5483 -3.4490 -3.2738 -3.0071 -2.8879 -2.3598 -2.1906 1.2164 1.2253 1.4462 1.4502 1.8196 1.8282 2.0717 2.0757 2.5682 2.5728 2.6386 2.6615 9.1194 9.2985 9.5367 9.7430 9.8549 9.9598 10.5005 10.5499 k = 0.1877-0.0133-0.2009 ( 3443 PWs) bands (ev): -24.3419 -24.3419 -19.1356 -19.1348 -14.7014 -14.6880 -14.6274 -14.6149 -8.0969 -8.0520 -7.9185 -7.8559 -7.7434 -7.7344 -7.5829 -7.5526 -3.4441 -3.2732 -2.9861 -2.8636 -2.3175 -2.1471 1.1810 1.1900 1.4363 1.4405 1.8204 1.8287 2.0711 2.0751 2.5647 2.5696 2.6540 2.6771 9.1034 9.2888 9.5122 9.7086 9.8411 9.9449 10.5369 10.5845 k = 0.1970-0.0139-0.2110 ( 3437 PWs) bands (ev): -24.3416 -24.3416 -19.1317 -19.1309 -14.7075 -14.6933 -14.6305 -14.6172 -8.1048 -8.0617 -7.9251 -7.8639 -7.7444 -7.7348 -7.5882 -7.5569 -3.4382 -3.2719 -2.9635 -2.8379 -2.2761 -2.1047 1.1458 1.1549 1.4260 1.4303 1.8224 1.8307 2.0706 2.0745 2.5618 2.5669 2.6694 2.6926 9.0797 9.2632 9.4931 9.6686 9.8333 9.9340 10.5766 10.6218 k = 0.2064-0.0146-0.2210 ( 3435 PWs) bands (ev): -24.3413 -24.3413 -19.1277 -19.1269 -14.7136 -14.6987 -14.6337 -14.6195 -8.1138 -8.0716 -7.9327 -7.8704 -7.7453 -7.7350 -7.5940 -7.5612 -3.4317 -3.2701 -2.9393 -2.8109 -2.2358 -2.0635 1.1112 1.1203 1.4152 1.4197 1.8258 1.8340 2.0701 2.0739 2.5596 2.5649 2.6849 2.7082 9.0489 9.2249 9.4748 9.6240 9.8306 9.9275 10.6195 10.6619 k = 0.2158-0.0152-0.2311 ( 3429 PWs) bands (ev): -24.3410 -24.3410 -19.1236 -19.1228 -14.7198 -14.7042 -14.6368 -14.6219 -8.1238 -8.0816 -7.9410 -7.8756 -7.7464 -7.7352 -7.6002 -7.5655 -3.4245 -3.2677 -2.9136 -2.7826 -2.1967 -2.0238 1.0776 1.0867 1.4041 1.4087 1.8303 1.8384 2.0696 2.0732 2.5580 2.5635 2.7004 2.7239 9.0121 9.1781 9.4529 9.5754 9.8323 9.9251 10.6655 10.7046 k = 0.2252-0.0159-0.2411 ( 3427 PWs) bands (ev): -24.3407 -24.3407 -19.1194 -19.1186 -14.7259 -14.7098 -14.6399 -14.6243 -8.1350 -8.0919 -7.9497 -7.8796 -7.7475 -7.7353 -7.6067 -7.5699 -3.4168 -3.2650 -2.8865 -2.7531 -2.1590 -1.9857 1.0452 1.0543 1.3926 1.3974 1.8359 1.8439 2.0691 2.0726 2.5572 2.5629 2.7160 2.7396 8.9699 9.1255 9.4246 9.5235 9.8374 9.9258 10.7144 10.7500 k = 0.2346-0.0166-0.2512 ( 3423 PWs) bands (ev): -24.3404 -24.3404 -19.1152 -19.1144 -14.7321 -14.7154 -14.6430 -14.6269 -8.1469 -8.1024 -7.9585 -7.8826 -7.7487 -7.7353 -7.6134 -7.5744 -3.4086 -3.2620 -2.8580 -2.7224 -2.1230 -1.9493 1.0143 1.0234 1.3808 1.3857 1.8425 1.8505 2.0686 2.0719 2.5571 2.5629 2.7316 2.7553 8.9235 9.0692 9.3895 9.4687 9.8450 9.9285 10.7659 10.7978 k = 0.2439-0.0172-0.2612 ( 3421 PWs) bands (ev): -24.3401 -24.3401 -19.1109 -19.1101 -14.7382 -14.7210 -14.6462 -14.6294 -8.1596 -8.1134 -7.9669 -7.8850 -7.7499 -7.7353 -7.6204 -7.5790 -3.4002 -3.2587 -2.8281 -2.6907 -2.0888 -1.9149 0.9852 0.9942 1.3687 1.3738 1.8501 1.8580 2.0682 2.0711 2.5577 2.5637 2.7472 2.7710 8.8734 9.0102 9.3480 9.4113 9.8539 9.9322 10.8197 10.8478 k = 0.2533-0.0179-0.2713 ( 3421 PWs) bands (ev): -24.3398 -24.3398 -19.1066 -19.1058 -14.7442 -14.7266 -14.6493 -14.6321 -8.1728 -8.1250 -7.9747 -7.8869 -7.7511 -7.7352 -7.6274 -7.5838 -3.3914 -3.2553 -2.7971 -2.6581 -2.0564 -1.8825 0.9580 0.9669 1.3564 1.3616 1.8586 1.8664 2.0678 2.0704 2.5592 2.5653 2.7629 2.7867 8.8205 8.9493 9.3009 9.3516 9.8632 9.9361 10.8754 10.8996 k = 0.2627-0.0186-0.2813 ( 3425 PWs) bands (ev): -24.3396 -24.3396 -19.1023 -19.1015 -14.7501 -14.7322 -14.6524 -14.6348 -8.1863 -8.1372 -7.9818 -7.8886 -7.7524 -7.7350 -7.6345 -7.5888 -3.3825 -3.2517 -2.7650 -2.6246 -2.0262 -1.8524 0.9330 0.9418 1.3438 1.3492 1.8680 1.8757 2.0674 2.0696 2.5615 2.5677 2.7784 2.8023 8.7654 8.8871 9.2491 9.2897 9.8722 9.9396 10.9326 10.9530 k = 0.2721-0.0192-0.2914 ( 3429 PWs) bands (ev): -24.3393 -24.3393 -19.0980 -19.0972 -14.7559 -14.7376 -14.6555 -14.6376 -8.2000 -8.1500 -7.9881 -7.8901 -7.7536 -7.7349 -7.6415 -7.5939 -3.3735 -3.2480 -2.7319 -2.5904 -1.9981 -1.8246 0.9102 0.9189 1.3311 1.3367 1.8783 1.8858 2.0670 2.0688 2.5647 2.5710 2.7938 2.8177 8.7086 8.8239 9.1935 9.2262 9.8804 9.9425 10.9906 11.0075 k = 0.2815-0.0199-0.3014 ( 3435 PWs) bands (ev): -24.3390 -24.3390 -19.0937 -19.0929 -14.7614 -14.7430 -14.6586 -14.6404 -8.2138 -8.1633 -7.9935 -7.8917 -7.7549 -7.7347 -7.6485 -7.5992 -3.3645 -3.2443 -2.6981 -2.5555 -1.9724 -1.7992 0.8898 0.8983 1.3183 1.3240 1.8893 1.8967 2.0666 2.0679 2.5687 2.5750 2.8091 2.8329 8.6506 8.7601 9.1348 9.1612 9.8875 9.9446 11.0492 11.0627 k = 0.2909-0.0205-0.3114 ( 3435 PWs) bands (ev): -24.3387 -24.3387 -19.0894 -19.0886 -14.7668 -14.7483 -14.6617 -14.6434 -8.2274 -8.1770 -7.9982 -7.8933 -7.7562 -7.7344 -7.6553 -7.6046 -3.3554 -3.2406 -2.6636 -2.5202 -1.9490 -1.7764 0.8719 0.8802 1.3053 1.3112 1.9010 1.9082 2.0663 2.0672 2.5736 2.5800 2.8240 2.8478 8.5919 8.6962 9.0736 9.0951 9.8933 9.9457 11.1078 11.1181 k = 0.3002-0.0212-0.3215 ( 3437 PWs) bands (ev): -24.3385 -24.3385 -19.0852 -19.0844 -14.7720 -14.7534 -14.6648 -14.6463 -8.2409 -8.1909 -8.0021 -7.8950 -7.7574 -7.7342 -7.6619 -7.6101 -3.3463 -3.2370 -2.6286 -2.4846 -1.9281 -1.7561 0.8565 0.8646 1.2924 1.2984 1.9133 1.9202 2.0660 2.0668 2.5794 2.5858 2.8386 2.8624 8.5329 8.6322 9.0106 9.0282 9.8978 9.9458 11.1660 11.1734 k = 0.3096-0.0219-0.3315 ( 3439 PWs) bands (ev): -24.3382 -24.3382 -19.0810 -19.0802 -14.7770 -14.7584 -14.6678 -14.6493 -8.2542 -8.2050 -8.0054 -7.8969 -7.7587 -7.7340 -7.6682 -7.6157 -3.3374 -3.2334 -2.5933 -2.4487 -1.9097 -1.7384 0.8435 0.8515 1.2794 1.2856 1.9260 1.9327 2.0655 2.0669 2.5861 2.5924 2.8528 2.8764 8.4738 8.5686 8.9462 8.9609 9.9011 9.9450 11.2233 11.2281 k = 0.3190-0.0225-0.3416 ( 3435 PWs) bands (ev): -24.3380 -24.3380 -19.0769 -19.0761 -14.7817 -14.7632 -14.6708 -14.6524 -8.2671 -8.2191 -8.0081 -7.8991 -7.7598 -7.7338 -7.6742 -7.6213 -3.3285 -3.2298 -2.5578 -2.4128 -1.8938 -1.7234 0.8330 0.8408 1.2665 1.2728 1.9388 1.9453 2.0653 2.0676 2.5937 2.6000 2.8664 2.8898 8.4152 8.5056 8.8810 8.8935 9.9032 9.9434 11.2793 11.2818 k = 0.3284-0.0232-0.3516 ( 3427 PWs) bands (ev): -24.3378 -24.3378 -19.0729 -19.0721 -14.7861 -14.7678 -14.6737 -14.6554 -8.2796 -8.2330 -8.0103 -7.9015 -7.7609 -7.7335 -7.6798 -7.6270 -3.3198 -3.2264 -2.5222 -2.3769 -1.8804 -1.7109 0.8249 0.8325 1.2536 1.2601 1.9516 1.9577 2.0656 2.0691 2.6022 2.6084 2.8793 2.9026 8.3573 8.4435 8.8154 8.8264 9.9043 9.9411 11.3336 11.3344 k = 0.3378-0.0239-0.3617 ( 3431 PWs) bands (ev): -24.3375 -24.3375 -19.0690 -19.0683 -14.7903 -14.7723 -14.6766 -14.6585 -8.2917 -8.2467 -8.0121 -7.9043 -7.7620 -7.7334 -7.6851 -7.6328 -3.3112 -3.2232 -2.4867 -2.3412 -1.8695 -1.7010 0.8191 0.8265 1.2409 1.2475 1.9637 1.9696 2.0668 2.0716 2.6116 2.6177 2.8915 2.9145 8.3004 8.3825 8.7499 8.7600 9.9044 9.9380 11.3848 11.3864 k = 0.3472-0.0245-0.3717 ( 3431 PWs) bands (ev): -24.3373 -24.3373 -19.0652 -19.0645 -14.7942 -14.7765 -14.6794 -14.6616 -8.3032 -8.2601 -8.0134 -7.9075 -7.7629 -7.7332 -7.6899 -7.6385 -3.3029 -3.2201 -2.4515 -2.3057 -1.8610 -1.6935 0.8154 0.8226 1.2283 1.2350 1.9746 1.9805 2.0693 2.0755 2.6219 2.6278 2.9028 2.9255 8.2449 8.3229 8.6852 8.6946 9.9036 9.9344 11.4337 11.4366 k = 0.3565-0.0252-0.3818 ( 3435 PWs) bands (ev): -24.3371 -24.3371 -19.0615 -19.0609 -14.7978 -14.7805 -14.6821 -14.6647 -8.3142 -8.2731 -8.0143 -7.9109 -7.7637 -7.7332 -7.6943 -7.6442 -3.2947 -3.2171 -2.4167 -2.2707 -1.8549 -1.6885 0.8137 0.8208 1.2159 1.2227 1.9837 1.9897 2.0737 2.0814 2.6331 2.6388 2.9132 2.9355 8.1910 8.2649 8.6215 8.6306 9.9022 9.9303 11.4803 11.4844 k = 0.3659-0.0258-0.3918 ( 3431 PWs) bands (ev): -24.3370 -24.3370 -19.0580 -19.0574 -14.8010 -14.7843 -14.6847 -14.6677 -8.3245 -8.2856 -8.0148 -7.9148 -7.7644 -7.7331 -7.6982 -7.6498 -3.2868 -3.2144 -2.3823 -2.2362 -1.8511 -1.6858 0.8138 0.8208 1.2037 1.2106 1.9906 1.9967 2.0805 2.0893 2.6450 2.6505 2.9225 2.9443 8.1390 8.2088 8.5594 8.5683 9.9003 9.9259 11.5246 11.5295 k = 0.3753-0.0265-0.4019 ( 3429 PWs) bands (ev): -24.3368 -24.3368 -19.0547 -19.0541 -14.8040 -14.7879 -14.6871 -14.6708 -8.3342 -8.2976 -8.0150 -7.9189 -7.7648 -7.7332 -7.7017 -7.6553 -3.2792 -3.2120 -2.3485 -2.2024 -1.8494 -1.6852 0.8156 0.8225 1.1919 1.1988 1.9953 2.0014 2.0898 2.0992 2.6578 2.6629 2.9306 2.9519 8.0893 8.1549 8.4994 8.5081 9.8980 9.9212 11.5662 11.5718 k = 0.3847-0.0272-0.4119 ( 3431 PWs) bands (ev): -24.3366 -24.3366 -19.0516 -19.0510 -14.8067 -14.7913 -14.6894 -14.6738 -8.3432 -8.3090 -8.0149 -7.9234 -7.7651 -7.7335 -7.7046 -7.6608 -3.2718 -3.2097 -2.3155 -2.1692 -1.8498 -1.6868 0.8187 0.8255 1.1803 1.1873 1.9981 2.0038 2.1012 2.1107 2.6713 2.6760 2.9375 2.9581 8.0420 8.1034 8.4419 8.4503 9.8954 9.9164 11.6051 11.6111 k = 0.3941-0.0278-0.4220 ( 3425 PWs) bands (ev): -24.3365 -24.3365 -19.0486 -19.0481 -14.8091 -14.7944 -14.6915 -14.6767 -8.3515 -8.3197 -8.0144 -7.9282 -7.7651 -7.7338 -7.7071 -7.6660 -3.2648 -3.2078 -2.2832 -2.1368 -1.8522 -1.6904 0.8231 0.8298 1.1691 1.1761 1.9994 2.0047 2.1140 2.1232 2.6854 2.6897 2.9430 2.9629 7.9976 8.0546 8.3872 8.3954 9.8926 9.9115 11.6411 11.6474 k = 0.4035-0.0285-0.4320 ( 3426 PWs) bands (ev): -24.3363 -24.3363 -19.0458 -19.0454 -14.8111 -14.7974 -14.6935 -14.6795 -8.3590 -8.3298 -8.0136 -7.9332 -7.7649 -7.7344 -7.7091 -7.6711 -3.2580 -3.2061 -2.2518 -2.1052 -1.8565 -1.6958 0.8285 0.8350 1.1584 1.1652 1.9996 2.0043 2.1274 2.1362 2.7001 2.7039 2.9472 2.9663 7.9561 8.0087 8.3358 8.3436 9.8897 9.9067 11.6742 11.6805 k = 0.4128-0.0292-0.4421 ( 3428 PWs) bands (ev): -24.3362 -24.3362 -19.0433 -19.0429 -14.8129 -14.8001 -14.6952 -14.6822 -8.3657 -8.3391 -8.0124 -7.9384 -7.7644 -7.7352 -7.7106 -7.6759 -3.2516 -3.2048 -2.2213 -2.0745 -1.8626 -1.7029 0.8346 0.8410 1.1481 1.1548 1.9991 2.0033 2.1410 2.1492 2.7152 2.7185 2.9499 2.9681 7.9179 7.9659 8.2880 8.2954 9.8869 9.9020 11.7043 11.7104 k = 0.4222-0.0298-0.4521 ( 3428 PWs) bands (ev): -24.3361 -24.3361 -19.0410 -19.0406 -14.8143 -14.8027 -14.6967 -14.6849 -8.3716 -8.3478 -8.0110 -7.9437 -7.7638 -7.7362 -7.7117 -7.6805 -3.2456 -3.2038 -2.1918 -2.0448 -1.8704 -1.7118 0.8413 0.8474 1.1383 1.1449 1.9981 2.0017 2.1543 2.1618 2.7305 2.7333 2.9513 2.9684 7.8832 7.9264 8.2441 8.2510 9.8842 9.8974 11.7313 11.7370 k = 0.4316-0.0305-0.4621 ( 3428 PWs) bands (ev): -24.3360 -24.3360 -19.0389 -19.0385 -14.8155 -14.8050 -14.6980 -14.6873 -8.3767 -8.3556 -8.0091 -7.9491 -7.7629 -7.7374 -7.7123 -7.6848 -3.2399 -3.2032 -2.1634 -2.0160 -1.8797 -1.7221 0.8482 0.8540 1.1293 1.1355 1.9969 2.0000 2.1669 2.1736 2.7459 2.7481 2.9512 2.9672 7.8521 7.8906 8.2045 8.2108 9.8816 9.8932 11.7552 11.7605 k = 0.4410-0.0311-0.4722 ( 3422 PWs) bands (ev): -24.3359 -24.3359 -19.0371 -19.0367 -14.8164 -14.8071 -14.6991 -14.6896 -8.3810 -8.3627 -8.0070 -7.9545 -7.7617 -7.7389 -7.7126 -7.6888 -3.2345 -3.2029 -2.1360 -1.9883 -1.8905 -1.7340 0.8551 0.8605 1.1210 1.1267 1.9955 1.9981 2.1786 2.1844 2.7611 2.7629 2.9500 2.9647 7.8251 7.8585 8.1695 8.1750 9.8794 9.8893 11.7760 11.7808 k = 0.4504-0.0318-0.4822 ( 3430 PWs) bands (ev): -24.3358 -24.3358 -19.0355 -19.0352 -14.8170 -14.8091 -14.6998 -14.6918 -8.3844 -8.3690 -8.0045 -7.9599 -7.7604 -7.7405 -7.7125 -7.6926 -3.2296 -3.2030 -2.1097 -1.9617 -1.9028 -1.7472 0.8618 0.8667 1.1135 1.1187 1.9942 1.9964 2.1890 2.1940 2.7757 2.7772 2.9477 2.9608 7.8020 7.8303 8.1392 8.1440 9.8775 9.8857 11.7937 11.7979 k = 0.4597-0.0325-0.4923 ( 3430 PWs) bands (ev): -24.3358 -24.3358 -19.0342 -19.0339 -14.8173 -14.8108 -14.7004 -14.6937 -8.3870 -8.3745 -8.0017 -7.9652 -7.7589 -7.7423 -7.7120 -7.6960 -3.2251 -3.2035 -2.0846 -1.9364 -1.9161 -1.7618 0.8681 0.8723 1.1071 1.1117 1.9930 1.9947 2.1979 2.2020 2.7893 2.7908 2.9446 2.9560 7.7832 7.8063 8.1139 8.1178 9.8759 9.8825 11.8084 11.8118 k = 0.4691-0.0331-0.5023 ( 3430 PWs) bands (ev): -24.3357 -24.3357 -19.0331 -19.0329 -14.8174 -14.8124 -14.7006 -14.6954 -8.3888 -8.3791 -7.9985 -7.9704 -7.7572 -7.7442 -7.7113 -7.6990 -3.2210 -3.2044 -2.0605 -1.9320 -1.9109 -1.7777 0.8735 0.8770 1.1020 1.1057 1.9920 1.9933 2.2053 2.2085 2.8015 2.8030 2.9412 2.9506 7.7688 7.7866 8.0937 8.0968 9.8748 9.8798 11.8201 11.8227 k = 0.5309 0.4328-0.0661 ( 3430 PWs) bands (ev): -24.3357 -24.3357 -19.0331 -19.0329 -14.8174 -14.8124 -14.7006 -14.6955 -8.3888 -8.3791 -7.9985 -7.9704 -7.7572 -7.7442 -7.7113 -7.6990 -3.2210 -3.2045 -2.0605 -1.9320 -1.9109 -1.7777 0.8735 0.8770 1.1020 1.1056 1.9920 1.9933 2.2053 2.2085 2.8015 2.8030 2.9412 2.9506 7.7688 7.7866 8.0937 8.0968 9.8748 9.8798 11.8201 11.8227 k = 0.5232 0.4411-0.0661 ( 3430 PWs) bands (ev): -24.3357 -24.3357 -19.0324 -19.0323 -14.8173 -14.8135 -14.7006 -14.6967 -8.3896 -8.3823 -7.9957 -7.9745 -7.7557 -7.7458 -7.7105 -7.7013 -3.2179 -3.2055 -2.0416 -1.9450 -1.8918 -1.7916 0.8773 0.8799 1.0987 1.1016 1.9914 1.9924 2.2101 2.2125 2.8100 2.8114 2.9386 2.9461 7.7602 7.7736 8.0812 8.0835 9.8742 9.8780 11.8274 11.8294 k = 0.5154 0.4494-0.0661 ( 3432 PWs) bands (ev): -24.3357 -24.3357 -19.0319 -19.0319 -14.8170 -14.8145 -14.7004 -14.6978 -8.3898 -8.3850 -7.9927 -7.9785 -7.7541 -7.7475 -7.7094 -7.7034 -3.2151 -3.2069 -2.0235 -1.9590 -1.8732 -1.8064 0.8802 0.8820 1.0965 1.0985 1.9910 1.9916 2.2137 2.2153 2.8167 2.8179 2.9367 2.9419 7.7547 7.7637 8.0723 8.0738 9.8740 9.8765 11.8327 11.8341 k = 0.5077 0.4577-0.0661 ( 3436 PWs) bands (ev): -24.3357 -24.3357 -19.0316 -19.0316 -14.8166 -14.8153 -14.7000 -14.6987 -8.3895 -8.3870 -7.9894 -7.9823 -7.7525 -7.7492 -7.7082 -7.7052 -3.2126 -3.2085 -2.0062 -1.9739 -1.8554 -1.8219 0.8822 0.8831 1.0954 1.0964 1.9908 1.9911 2.2160 2.2168 2.8212 2.8218 2.9359 2.9386 7.7523 7.7568 8.0671 8.0679 9.8740 9.8753 11.8360 11.8367 k = 0.5000 0.4659-0.0661 ( 3436 PWs) bands (ev): -24.3357 -24.3357 -19.0315 -19.0315 -14.8161 -14.8161 -14.6995 -14.6995 -8.3885 -8.3885 -7.9859 -7.9859 -7.7508 -7.7508 -7.7068 -7.7068 -3.2104 -3.2104 -1.9896 -1.9896 -1.8383 -1.8383 0.8832 0.8832 1.0953 1.0953 1.9908 1.9908 2.2171 2.2171 2.8230 2.8230 2.9365 2.9365 7.7530 7.7530 8.0656 8.0656 9.8745 9.8745 11.8373 11.8373 k = 0.5000 0.4659-0.0661 ( 3436 PWs) bands (ev): -24.3357 -24.3357 -19.0315 -19.0315 -14.8161 -14.8161 -14.6995 -14.6995 -8.3885 -8.3885 -7.9859 -7.9859 -7.7508 -7.7508 -7.7068 -7.7068 -3.2104 -3.2104 -1.9896 -1.9896 -1.8383 -1.8383 0.8832 0.8832 1.0953 1.0953 1.9908 1.9908 2.2171 2.2171 2.8230 2.8230 2.9365 2.9365 7.7530 7.7530 8.0656 8.0656 9.8745 9.8745 11.8373 11.8373 k = 0.5010 0.4668-0.0525 ( 3432 PWs) bands (ev): -24.3356 -24.3356 -19.0314 -19.0314 -14.8161 -14.8160 -14.6997 -14.6995 -8.3903 -8.3885 -7.9882 -7.9840 -7.7514 -7.7506 -7.7088 -7.7051 -3.2106 -3.2060 -1.9922 -1.9868 -1.8383 -1.8381 0.8827 0.8828 1.0947 1.0948 1.9916 1.9916 2.2177 2.2179 2.8230 2.8233 2.9363 2.9379 7.7519 7.7524 8.0645 8.0650 9.8692 9.8709 11.8389 11.8389 k = 0.5019 0.4677-0.0388 ( 3429 PWs) bands (ev): -24.3356 -24.3356 -19.0311 -19.0310 -14.8160 -14.8159 -14.7003 -14.6999 -8.3938 -8.3903 -7.9908 -7.9824 -7.7521 -7.7506 -7.7111 -7.7036 -3.2066 -3.1974 -1.9946 -1.9839 -1.8382 -1.8377 0.8814 0.8815 1.0928 1.0930 1.9941 1.9941 2.2198 2.2203 2.8233 2.8241 2.9375 2.9407 7.7491 7.7500 8.0617 8.0628 9.8550 9.8583 11.8434 11.8434 k = 0.5029 0.4686-0.0252 ( 3429 PWs) bands (ev): -24.3356 -24.3356 -19.0305 -19.0303 -14.8160 -14.8158 -14.7011 -14.7006 -8.3990 -8.3938 -7.9936 -7.9812 -7.7531 -7.7509 -7.7136 -7.7026 -3.1986 -3.1846 -1.9968 -1.9807 -1.8378 -1.8371 0.8793 0.8795 1.0899 1.0902 1.9981 1.9982 2.2234 2.2240 2.8240 2.8252 2.9399 2.9447 7.7446 7.7459 8.0572 8.0589 9.8320 9.8369 11.8507 11.8508 k = 0.5039 0.4695-0.0116 ( 3427 PWs) bands (ev): -24.3355 -24.3355 -19.0296 -19.0295 -14.8159 -14.8156 -14.7023 -14.7015 -8.4059 -8.3990 -7.9966 -7.9804 -7.7544 -7.7515 -7.7163 -7.7018 -3.1864 -3.1678 -1.9988 -1.9773 -1.8374 -1.8363 0.8764 0.8766 1.0858 1.0862 2.0037 2.0037 2.2283 2.2291 2.8251 2.8266 2.9435 2.9499 7.7384 7.7402 8.0510 8.0534 9.8008 9.8071 11.8607 11.8608 k = 0.5048 0.4704 0.0021 ( 3425 PWs) bands (ev): -24.3355 -24.3355 -19.0285 -19.0283 -14.8157 -14.8154 -14.7037 -14.7028 -8.4143 -8.4060 -7.9999 -7.9799 -7.7557 -7.7525 -7.7191 -7.7015 -3.1705 -3.1470 -2.0006 -1.9739 -1.8368 -1.8353 0.8729 0.8732 1.0807 1.0812 2.0108 2.0108 2.2345 2.2356 2.8265 2.8285 2.9485 2.9564 7.7306 7.7329 8.0433 8.0463 9.7615 9.7692 11.8729 11.8731 k = 0.5058 0.4713 0.0157 ( 3421 PWs) bands (ev): -24.3354 -24.3354 -19.0272 -19.0270 -14.8155 -14.8151 -14.7054 -14.7043 -8.4242 -8.4145 -8.0032 -7.9798 -7.7573 -7.7538 -7.7221 -7.7015 -3.1508 -3.1224 -2.0022 -1.9702 -1.8361 -1.8340 0.8688 0.8691 1.0746 1.0752 2.0193 2.0193 2.2419 2.2432 2.8283 2.8307 2.9546 2.9640 7.7212 7.7240 8.0340 8.0377 9.7149 9.7238 11.8870 11.8874 k = 0.5068 0.4722 0.0293 ( 3422 PWs) bands (ev): -24.3353 -24.3353 -19.0257 -19.0254 -14.8153 -14.8148 -14.7074 -14.7062 -8.4356 -8.4246 -8.0067 -7.9801 -7.7590 -7.7554 -7.7251 -7.7020 -3.1276 -3.0942 -2.0037 -1.9666 -1.8352 -1.8325 0.8641 0.8645 1.0676 1.0683 2.0291 2.0292 2.2504 2.2519 2.8305 2.8332 2.9619 2.9728 7.7103 7.7136 8.0231 8.0276 9.6613 9.6712 11.9027 11.9033 k = 0.5077 0.4731 0.0429 ( 3418 PWs) bands (ev): -24.3352 -24.3352 -19.0240 -19.0236 -14.8151 -14.8145 -14.7096 -14.7082 -8.4482 -8.4362 -8.0103 -7.9808 -7.7608 -7.7573 -7.7281 -7.7028 -3.1012 -3.0626 -2.0051 -1.9628 -1.8343 -1.8307 0.8591 0.8596 1.0598 1.0606 2.0402 2.0404 2.2599 2.2616 2.8331 2.8362 2.9703 2.9827 7.6980 7.7018 8.0107 8.0160 9.6015 9.6121 11.9195 11.9205 k = 0.5087 0.4740 0.0566 ( 3417 PWs) bands (ev): -24.3351 -24.3351 -19.0220 -19.0217 -14.8149 -14.8142 -14.7120 -14.7106 -8.4620 -8.4491 -8.0139 -7.9818 -7.7628 -7.7595 -7.7311 -7.7039 -3.0717 -3.0279 -2.0063 -1.9590 -1.8333 -1.8286 0.8539 0.8545 1.0514 1.0522 2.0524 2.0528 2.2702 2.2722 2.8361 2.8395 2.9798 2.9935 7.6843 7.6887 7.9968 8.0031 9.5359 9.5471 11.9373 11.9385 k = 0.5096 0.4749 0.0702 ( 3417 PWs) bands (ev): -24.3350 -24.3350 -19.0199 -19.0195 -14.8146 -14.8139 -14.7146 -14.7131 -8.4769 -8.4632 -8.0175 -7.9831 -7.7648 -7.7620 -7.7341 -7.7054 -3.0395 -2.9903 -2.0074 -1.9552 -1.8322 -1.8263 0.8486 0.8493 1.0423 1.0432 2.0657 2.0663 2.2812 2.2834 2.8395 2.8432 2.9903 3.0053 7.6694 7.6743 7.9816 7.9888 9.4653 9.4769 11.9555 11.9571 k = 0.5106 0.4758 0.0838 ( 3419 PWs) bands (ev): -24.3349 -24.3349 -19.0176 -19.0172 -14.8143 -14.8135 -14.7174 -14.7158 -8.4927 -8.4784 -8.0211 -7.9846 -7.7670 -7.7647 -7.7372 -7.7073 -3.0049 -2.9501 -2.0084 -1.9515 -1.8310 -1.8236 0.8432 0.8440 1.0328 1.0337 2.0799 2.0807 2.2928 2.2953 2.8433 2.8474 3.0017 3.0180 7.6533 7.6589 7.9651 7.9733 9.3902 9.4019 11.9740 11.9759 k = 0.5116 0.4767 0.0975 ( 3420 PWs) bands (ev): -24.3348 -24.3348 -19.0152 -19.0148 -14.8141 -14.8132 -14.7204 -14.7187 -8.5093 -8.4946 -8.0246 -7.9865 -7.7691 -7.7676 -7.7402 -7.7095 -2.9682 -2.9076 -2.0094 -1.9479 -1.8298 -1.8207 0.8380 0.8389 1.0229 1.0238 2.0951 2.0961 2.3049 2.3075 2.8475 2.8519 3.0140 3.0315 7.6362 7.6425 7.9473 7.9566 9.3114 9.3229 11.9924 11.9947 k = 0.5125 0.4776 0.1111 ( 3422 PWs) bands (ev): -24.3346 -24.3346 -19.0126 -19.0122 -14.8138 -14.8128 -14.7234 -14.7217 -8.5265 -8.5115 -8.0281 -7.9886 -7.7714 -7.7706 -7.7432 -7.7120 -2.9297 -2.8631 -2.0104 -1.9443 -1.8286 -1.8176 0.8330 0.8340 1.0127 1.0137 2.1110 2.1124 2.3172 2.3200 2.8521 2.8568 3.0270 3.0457 7.6182 7.6251 7.9283 7.9388 9.2294 9.2404 12.0106 12.0132 k = 0.5135 0.4785 0.1247 ( 3412 PWs) bands (ev): -24.3345 -24.3345 -19.0099 -19.0095 -14.8136 -14.8125 -14.7266 -14.7249 -8.5442 -8.5290 -8.0314 -7.9909 -7.7737 -7.7736 -7.7462 -7.7147 -2.8897 -2.8169 -2.0114 -1.9409 -1.8274 -1.8141 0.8284 0.8295 1.0023 1.0033 2.1277 2.1293 2.3297 2.3327 2.8571 2.8620 3.0408 3.0605 7.5993 7.6071 7.9081 7.9200 9.1449 9.1553 12.0283 12.0312 k = 0.5145 0.4794 0.1384 ( 3415 PWs) bands (ev): -24.3344 -24.3344 -19.0072 -19.0067 -14.8134 -14.8122 -14.7298 -14.7281 -8.5623 -8.5471 -8.0347 -7.9934 -7.7768 -7.7759 -7.7493 -7.7177 -2.8486 -2.7695 -2.0124 -1.9376 -1.8261 -1.8105 0.8242 0.8254 0.9918 0.9929 2.1450 2.1470 2.3422 2.3454 2.8625 2.8677 3.0551 3.0757 7.5798 7.5884 7.8868 7.9001 9.0585 9.0680 12.0454 12.0486 k = 0.5154 0.4803 0.1520 ( 3423 PWs) bands (ev): -24.3342 -24.3342 -19.0043 -19.0038 -14.8133 -14.8119 -14.7331 -14.7314 -8.5807 -8.5654 -8.0378 -7.9960 -7.7799 -7.7781 -7.7523 -7.7209 -2.8068 -2.7210 -2.0134 -1.9344 -1.8250 -1.8068 0.8206 0.8219 0.9813 0.9824 2.1629 2.1651 2.3546 2.3580 2.8683 2.8737 3.0699 3.0914 7.5597 7.5692 7.8644 7.8793 8.9710 8.9792 12.0617 12.0651 k = 0.5164 0.4812 0.1656 ( 3423 PWs) bands (ev): -24.3341 -24.3341 -19.0014 -19.0009 -14.8131 -14.8117 -14.7363 -14.7347 -8.5991 -8.5840 -8.0409 -7.9988 -7.7830 -7.7804 -7.7554 -7.7243 -2.7644 -2.6719 -2.0145 -1.9314 -1.8239 -1.8029 0.8176 0.8190 0.9709 0.9720 2.1813 2.1838 2.3669 2.3704 2.8745 2.8801 3.0851 3.1074 7.5392 7.5497 7.8410 7.8574 8.8831 8.8897 12.0770 12.0806 k = 0.5174 0.4821 0.1793 ( 3427 PWs) bands (ev): -24.3339 -24.3339 -18.9985 -18.9979 -14.8131 -14.8116 -14.7395 -14.7379 -8.6174 -8.6026 -8.0437 -8.0017 -7.7860 -7.7826 -7.7584 -7.7279 -2.7219 -2.6225 -2.0158 -1.9286 -1.8229 -1.7989 0.8152 0.8167 0.9606 0.9617 2.2001 2.2029 2.3788 2.3824 2.8811 2.8868 3.1005 3.1236 7.5183 7.5299 7.8166 7.8346 8.7955 8.8001 12.0913 12.0950 k = 0.5183 0.4830 0.1929 ( 3424 PWs) bands (ev): -24.3338 -24.3338 -18.9955 -18.9950 -14.8131 -14.8115 -14.7426 -14.7411 -8.6356 -8.6210 -8.0464 -8.0047 -7.7889 -7.7847 -7.7614 -7.7316 -2.6796 -2.5731 -2.0171 -1.9259 -1.8220 -1.7950 0.8136 0.8151 0.9506 0.9517 2.2192 2.2223 2.3904 2.3940 2.8879 2.8937 3.1161 3.1398 7.4973 7.5100 7.7911 7.8109 8.7088 8.7113 12.1044 12.1083 k = 0.5193 0.4839 0.2065 ( 3419 PWs) bands (ev): -24.3336 -24.3336 -18.9926 -18.9920 -14.8132 -14.8115 -14.7456 -14.7443 -8.6534 -8.6392 -8.0490 -8.0078 -7.7916 -7.7868 -7.7644 -7.7354 -2.6377 -2.5240 -2.0186 -1.9234 -1.8213 -1.7912 0.8127 0.8142 0.9408 0.9419 2.2386 2.2420 2.4015 2.4052 2.8951 2.9009 3.1318 3.1560 7.4761 7.4902 7.7647 7.7861 8.6240 8.6240 12.1164 12.1203 k = 0.5203 0.4848 0.2202 ( 3417 PWs) bands (ev): -24.3335 -24.3335 -18.9897 -18.9891 -14.8134 -14.8115 -14.7485 -14.7473 -8.6708 -8.6571 -8.0513 -8.0109 -7.7941 -7.7888 -7.7673 -7.7393 -2.5966 -2.4756 -2.0202 -1.9210 -1.8208 -1.7876 0.8125 0.8140 0.9314 0.9325 2.2581 2.2617 2.4120 2.4157 2.9024 2.9083 3.1474 3.1719 7.4550 7.4705 7.7372 7.7602 8.5391 8.5417 12.1271 12.1310 k = 0.5212 0.4857 0.2338 ( 3419 PWs) bands (ev): -24.3333 -24.3333 -18.9868 -18.9863 -14.8137 -14.8117 -14.7512 -14.7501 -8.6877 -8.6744 -8.0535 -8.0141 -7.7965 -7.7908 -7.7702 -7.7433 -2.5565 -2.4281 -2.0220 -1.9187 -1.8205 -1.7843 0.8130 0.8145 0.9224 0.9235 2.2777 2.2815 2.4220 2.4257 2.9100 2.9158 3.1628 3.1875 7.4339 7.4510 7.7087 7.7331 8.4572 8.4628 12.1366 12.1404 k = 0.5222 0.4866 0.2474 ( 3416 PWs) bands (ev): -24.3332 -24.3332 -18.9840 -18.9835 -14.8141 -14.8120 -14.7536 -14.7527 -8.7039 -8.6912 -8.0554 -8.0172 -7.7987 -7.7926 -7.7731 -7.7473 -2.5176 -2.3819 -2.0240 -1.9165 -1.8205 -1.7814 0.8142 0.8157 0.9139 0.9149 2.2973 2.3012 2.4314 2.4350 2.9176 2.9233 3.1779 3.2027 7.4130 7.4318 7.6793 7.7047 8.3794 8.3879 12.1449 12.1487 k = 0.5232 0.4875 0.2611 ( 3414 PWs) bands (ev): -24.3331 -24.3331 -18.9814 -18.9809 -14.8145 -14.8124 -14.7559 -14.7551 -8.7194 -8.7072 -8.0572 -8.0204 -7.8006 -7.7943 -7.7758 -7.7512 -2.4802 -2.3372 -2.0261 -1.9144 -1.8207 -1.7791 0.8161 0.8175 0.9059 0.9069 2.3167 2.3207 2.4401 2.4436 2.9253 2.9309 3.1925 3.2172 7.3923 7.4131 7.6491 7.6750 8.3065 8.3177 12.1521 12.1557 k = 0.5241 0.4884 0.2747 ( 3409 PWs) bands (ev): -24.3329 -24.3329 -18.9788 -18.9784 -14.8150 -14.8129 -14.7579 -14.7573 -8.7340 -8.7225 -8.0587 -8.0235 -7.8022 -7.7959 -7.7785 -7.7551 -2.4444 -2.2943 -2.0285 -1.9124 -1.8213 -1.7774 0.8185 0.8199 0.8984 0.8994 2.3358 2.3399 2.4481 2.4514 2.9330 2.9384 3.2065 3.2310 7.3719 7.3947 7.6184 7.6440 8.2392 8.2528 12.1582 12.1616 k = 0.5251 0.4893 0.2883 ( 3413 PWs) bands (ev): -24.3328 -24.3328 -18.9764 -18.9760 -14.8156 -14.8135 -14.7597 -14.7592 -8.7477 -8.7369 -8.0600 -8.0265 -7.8036 -7.7974 -7.7810 -7.7590 -2.4105 -2.2535 -2.0310 -1.9105 -1.8222 -1.7765 0.8214 0.8227 0.8915 0.8925 2.3545 2.3585 2.4554 2.4586 2.9405 2.9457 3.2199 3.2439 7.3517 7.3768 7.5875 7.6119 8.1780 8.1937 12.1633 12.1665 k = 0.5260 0.4902 0.3020 ( 3409 PWs) bands (ev): -24.3327 -24.3327 -18.9742 -18.9738 -14.8163 -14.8141 -14.7613 -14.7609 -8.7604 -8.7503 -8.0610 -8.0295 -7.8048 -7.7987 -7.7834 -7.7627 -2.3784 -2.2151 -2.0336 -1.9086 -1.8234 -1.7765 0.8247 0.8259 0.8853 0.8862 2.3726 2.3766 2.4620 2.4650 2.9478 2.9527 3.2324 3.2558 7.3319 7.3594 7.5569 7.5792 8.1236 8.1407 12.1676 12.1706 k = 0.5270 0.4911 0.3156 ( 3415 PWs) bands (ev): -24.3326 -24.3326 -18.9721 -18.9717 -14.8169 -14.8148 -14.7626 -14.7624 -8.7720 -8.7627 -8.0618 -8.0324 -7.8056 -7.7998 -7.7857 -7.7664 -2.3483 -2.1795 -2.0360 -1.9068 -1.8251 -1.7775 0.8283 0.8293 0.8797 0.8805 2.3899 2.3938 2.4679 2.4707 2.9549 2.9595 3.2440 3.2665 7.3125 7.3424 7.5274 7.5466 8.0759 8.0937 12.1711 12.1738 k = 0.5280 0.4920 0.3292 ( 3419 PWs) bands (ev): -24.3325 -24.3325 -18.9703 -18.9699 -14.8175 -14.8155 -14.7637 -14.7636 -8.7826 -8.7740 -8.0624 -8.0352 -7.8062 -7.8008 -7.7878 -7.7699 -2.3202 -2.1472 -2.0379 -1.9050 -1.8272 -1.7797 0.8320 0.8330 0.8748 0.8756 2.4063 2.4100 2.4732 2.4757 2.9615 2.9658 3.2544 3.2759 7.2937 7.3256 7.4995 7.5150 8.0349 8.0526 12.1739 12.1764 k = 0.5289 0.4929 0.3429 ( 3421 PWs) bands (ev): -24.3324 -24.3324 -18.9686 -18.9683 -14.8181 -14.8162 -14.7646 -14.7645 -8.7919 -8.7841 -8.0627 -8.0378 -7.8065 -7.8017 -7.7897 -7.7732 -2.2942 -2.1196 -2.0382 -1.9033 -1.8297 -1.7833 0.8358 0.8366 0.8707 0.8714 2.4215 2.4251 2.4778 2.4800 2.9677 2.9716 3.2637 3.2838 7.2757 7.3090 7.4742 7.4856 8.0003 8.0174 12.1762 12.1784 k = 0.5299 0.4938 0.3565 ( 3421 PWs) bands (ev): -24.3324 -24.3324 -18.9672 -18.9669 -14.8186 -14.8168 -14.7653 -14.7653 -8.8000 -8.7930 -8.0627 -8.0403 -7.8065 -7.8024 -7.7914 -7.7763 -2.2703 -2.0992 -2.0343 -1.9017 -1.8326 -1.7882 0.8395 0.8402 0.8674 0.8681 2.4354 2.4388 2.4817 2.4836 2.9733 2.9769 3.2716 3.2902 7.2590 7.2928 7.4519 7.4594 7.9716 7.9875 12.1781 12.1801 k = 0.5309 0.4947 0.3701 ( 3419 PWs) bands (ev): -24.3323 -24.3323 -18.9660 -18.9658 -14.8190 -14.8174 -14.7658 -14.7658 -8.8069 -8.8007 -8.0625 -8.0426 -7.8063 -7.8029 -7.7928 -7.7791 -2.2485 -2.0890 -2.0235 -1.9001 -1.8360 -1.7947 0.8430 0.8435 0.8650 0.8656 2.4478 2.4509 2.4851 2.4866 2.9784 2.9815 3.2781 3.2950 7.2440 7.2770 7.4331 7.4373 7.9484 7.9627 12.1797 12.1813 k = 0.5309 0.4947 0.3701 ( 3419 PWs) bands (ev): -24.3323 -24.3323 -18.9660 -18.9658 -14.8190 -14.8174 -14.7658 -14.7658 -8.8069 -8.8007 -8.0625 -8.0426 -7.8063 -7.8029 -7.7928 -7.7791 -2.2485 -2.0890 -2.0235 -1.9001 -1.8360 -1.7947 0.8430 0.8435 0.8650 0.8656 2.4478 2.4509 2.4851 2.4866 2.9784 2.9815 3.2781 3.2950 7.2440 7.2770 7.4331 7.4373 7.9484 7.9627 12.1797 12.1813 k = 0.5257 0.4899 0.3811 ( 3417 PWs) bands (ev): -24.3322 -24.3322 -18.9649 -18.9646 -14.8194 -14.8180 -14.7663 -14.7663 -8.8138 -8.8086 -8.0620 -8.0452 -7.8058 -7.8033 -7.7942 -7.7823 -2.2250 -2.0876 -2.0040 -1.8948 -1.8393 -1.8068 0.8459 0.8462 0.8638 0.8642 2.4605 2.4633 2.4890 2.4900 2.9837 2.9864 3.2847 3.2991 7.2279 7.2568 7.4139 7.4163 7.9266 7.9385 12.1814 12.1828 k = 0.5206 0.4851 0.3922 ( 3418 PWs) bands (ev): -24.3322 -24.3322 -18.9639 -18.9637 -14.8196 -14.8186 -14.7667 -14.7667 -8.8194 -8.8152 -8.0612 -8.0477 -7.8052 -7.8036 -7.7953 -7.7853 -2.2032 -2.0915 -1.9822 -1.8903 -1.8427 -1.8194 0.8479 0.8481 0.8631 0.8634 2.4708 2.4732 2.4926 2.4932 2.9883 2.9904 3.2905 3.3022 7.2150 7.2390 7.3979 7.3992 7.9089 7.9185 12.1826 12.1837 k = 0.5154 0.4803 0.4032 ( 3418 PWs) bands (ev): -24.3322 -24.3322 -18.9631 -18.9630 -14.8198 -14.8190 -14.7670 -14.7670 -8.8236 -8.8205 -8.0603 -8.0501 -7.8046 -7.8038 -7.7960 -7.7880 -2.1830 -2.0986 -1.9602 -1.8872 -1.8461 -1.8322 0.8493 0.8493 0.8630 0.8631 2.4784 2.4805 2.4960 2.4962 2.9919 2.9935 3.2953 3.3043 7.2055 7.2241 7.3853 7.3859 7.8955 7.9027 12.1833 12.1841 k = 0.5103 0.4755 0.4142 ( 3415 PWs) bands (ev): -24.3321 -24.3321 -18.9625 -18.9624 -14.8199 -14.8194 -14.7672 -14.7672 -8.8265 -8.8244 -8.0591 -8.0522 -7.8042 -7.8039 -7.7961 -7.7905 -2.1645 -2.1080 -1.9392 -1.8867 -1.8493 -1.8436 0.8500 0.8500 0.8631 0.8632 2.4835 2.4849 2.4989 2.4990 2.9946 2.9957 3.2993 3.3053 7.1996 7.2122 7.3763 7.3765 7.8863 7.8911 12.1838 12.1844 k = 0.5051 0.4707 0.4252 ( 3414 PWs) bands (ev): -24.3321 -24.3321 -18.9622 -18.9621 -14.8199 -14.8196 -14.7673 -14.7673 -8.8281 -8.8270 -8.0577 -8.0542 -7.8039 -7.8039 -7.7955 -7.7926 -2.1478 -2.1195 -1.9200 -1.8917 -1.8520 -1.8511 0.8503 0.8503 0.8634 0.8634 2.4864 2.4871 2.5010 2.5011 2.9963 2.9968 3.3023 3.3053 7.1973 7.2037 7.3708 7.3708 7.8813 7.8837 12.1841 12.1844 k = 0.5000 0.4659 0.4362 ( 3420 PWs) bands (ev): -24.3321 -24.3321 -18.9621 -18.9621 -14.8198 -14.8198 -14.7674 -14.7674 -8.8282 -8.8282 -8.0561 -8.0561 -7.8038 -7.8038 -7.7943 -7.7943 -2.1327 -2.1327 -1.9034 -1.9034 -1.8533 -1.8533 0.8504 0.8504 0.8634 0.8634 2.4875 2.4875 2.5018 2.5018 2.9971 2.9971 3.3043 3.3043 7.1987 7.1987 7.3690 7.3690 7.8804 7.8804 12.1843 12.1843 k = 0.5000-0.0353-0.0331 ( 3458 PWs) bands (ev): -24.3397 -24.3397 -19.1088 -19.1088 -14.7738 -14.7738 -14.5976 -14.5976 -8.1919 -8.1919 -7.9084 -7.9084 -7.7315 -7.7315 -7.5580 -7.5580 -3.3053 -3.3053 -3.0295 -3.0295 -1.7583 -1.7583 1.1885 1.1885 1.3036 1.3036 1.9315 1.9315 2.0223 2.0223 2.5163 2.5163 2.6440 2.6440 8.3071 8.3071 9.8222 9.8222 10.0734 10.0734 11.0802 11.0802 k = 0.5013-0.0252-0.0236 ( 3448 PWs) bands (ev): -24.3397 -24.3397 -19.1087 -19.1087 -14.7739 -14.7737 -14.5978 -14.5978 -8.1938 -8.1910 -7.9113 -7.9058 -7.7316 -7.7314 -7.5596 -7.5574 -3.3059 -3.3019 -3.0288 -3.0281 -1.7605 -1.7563 1.1880 1.1881 1.3027 1.3028 1.9316 1.9317 2.0229 2.0231 2.5168 2.5171 2.6441 2.6451 8.3059 8.3066 9.8188 9.8215 10.0704 10.0708 11.0815 11.0815 k = 0.5027-0.0150-0.0141 ( 3452 PWs) bands (ev): -24.3397 -24.3397 -19.1083 -19.1082 -14.7742 -14.7737 -14.5984 -14.5984 -8.1967 -8.1911 -7.9146 -7.9037 -7.7317 -7.7314 -7.5621 -7.5578 -3.3038 -3.2958 -3.0259 -3.0244 -1.7630 -1.7547 1.1865 1.1866 1.2999 1.3002 1.9319 1.9321 2.0249 2.0253 2.5185 2.5191 2.6454 2.6474 8.3028 8.3043 9.8113 9.8166 10.0616 10.0625 11.0854 11.0854 k = 0.5040-0.0049-0.0046 ( 3450 PWs) bands (ev): -24.3397 -24.3397 -19.1076 -19.1075 -14.7745 -14.7739 -14.5995 -14.5994 -8.2005 -8.1923 -7.9182 -7.9020 -7.7319 -7.7315 -7.5656 -7.5592 -3.2989 -3.2869 -3.0209 -3.0186 -1.7658 -1.7533 1.1841 1.1842 1.2953 1.2958 1.9325 1.9327 2.0283 2.0289 2.5215 2.5223 2.6479 2.6509 8.2981 8.3003 9.7998 9.8077 10.0472 10.0485 11.0919 11.0919 k = 0.5054 0.0052 0.0049 ( 3448 PWs) bands (ev): -24.3396 -24.3396 -19.1066 -19.1064 -14.7749 -14.7741 -14.6009 -14.6008 -8.2052 -8.1947 -7.9219 -7.9008 -7.7321 -7.7316 -7.5699 -7.5614 -3.2915 -3.2754 -3.0137 -3.0107 -1.7688 -1.7522 1.1807 1.1808 1.2891 1.2897 1.9333 1.9336 2.0329 2.0337 2.5256 2.5267 2.6516 2.6555 8.2915 8.2946 9.7843 9.7946 10.0273 10.0290 11.1009 11.1010 k = 0.5067 0.0153 0.0144 ( 3448 PWs) bands (ev): -24.3395 -24.3395 -19.1053 -19.1051 -14.7754 -14.7744 -14.6027 -14.6025 -8.2108 -8.1981 -7.9258 -7.9002 -7.7324 -7.7318 -7.5750 -7.5646 -3.2814 -3.2613 -3.0045 -3.0006 -1.7721 -1.7513 1.1764 1.1765 1.2814 1.2821 1.9345 1.9348 2.0388 2.0398 2.5309 2.5323 2.6564 2.6613 8.2833 8.2871 9.7647 9.7773 10.0019 10.0041 11.1125 11.1125 k = 0.5081 0.0255 0.0238 ( 3444 PWs) bands (ev): -24.3395 -24.3395 -19.1037 -19.1035 -14.7760 -14.7748 -14.6048 -14.6047 -8.2173 -8.2028 -7.9298 -7.9001 -7.7327 -7.7321 -7.5809 -7.5686 -3.2689 -3.2446 -2.9931 -2.9885 -1.7756 -1.7506 1.1711 1.1713 1.2721 1.2730 1.9360 1.9363 2.0458 2.0470 2.5374 2.5390 2.6624 2.6682 8.2734 8.2781 9.7412 9.7559 9.9715 9.9740 11.1266 11.1266 k = 0.5094 0.0356 0.0333 ( 3448 PWs) bands (ev): -24.3394 -24.3394 -19.1018 -19.1016 -14.7767 -14.7752 -14.6074 -14.6072 -8.2248 -8.2087 -7.9339 -7.9006 -7.7330 -7.7324 -7.5874 -7.5734 -3.2540 -3.2255 -2.9797 -2.9743 -1.7793 -1.7501 1.1650 1.1652 1.2616 1.2626 1.9379 1.9382 2.0538 2.0551 2.5449 2.5467 2.6694 2.6762 8.2618 8.2674 9.7137 9.7303 9.9360 9.9388 11.1431 11.1431 k = 0.5107 0.0457 0.0428 ( 3453 PWs) bands (ev): -24.3392 -24.3392 -19.0997 -19.0995 -14.7775 -14.7758 -14.6103 -14.6101 -8.2331 -8.2159 -7.9379 -7.9018 -7.7333 -7.7329 -7.5944 -7.5789 -3.2368 -3.2040 -2.9644 -2.9581 -1.7832 -1.7498 1.1580 1.1582 1.2500 1.2511 1.9402 1.9405 2.0627 2.0642 2.5534 2.5555 2.6775 2.6852 8.2486 8.2552 9.6822 9.7005 9.8959 9.8990 11.1619 11.1621 k = 0.5121 0.0559 0.0523 ( 3453 PWs) bands (ev): -24.3391 -24.3391 -19.0973 -19.0971 -14.7783 -14.7764 -14.6136 -14.6134 -8.2423 -8.2243 -7.9418 -7.9035 -7.7337 -7.7334 -7.6019 -7.5851 -3.2175 -3.1804 -2.9471 -2.9399 -1.7873 -1.7495 1.1502 1.1505 1.2374 1.2386 1.9431 1.9434 2.0724 2.0741 2.5628 2.5652 2.6867 2.6953 8.2339 8.2416 9.6468 9.6665 9.8516 9.8547 11.1831 11.1833 k = 0.5134 0.0660 0.0618 ( 3452 PWs) bands (ev): -24.3390 -24.3390 -19.0947 -19.0944 -14.7792 -14.7771 -14.6172 -14.6169 -8.2524 -8.2341 -7.9457 -7.9059 -7.7341 -7.7340 -7.6097 -7.5918 -3.1963 -3.1546 -2.9279 -2.9198 -1.7915 -1.7494 1.1417 1.1420 1.2239 1.2252 1.9466 1.9468 2.0828 2.0848 2.5732 2.5758 2.6968 2.7063 8.2177 8.2265 9.6075 9.6282 9.8034 9.8065 11.2064 11.2068 k = 0.5148 0.0761 0.0713 ( 3446 PWs) bands (ev): -24.3388 -24.3388 -19.0918 -19.0915 -14.7802 -14.7779 -14.6211 -14.6208 -8.2634 -8.2452 -7.9494 -7.9088 -7.7348 -7.7345 -7.6177 -7.5990 -3.1732 -3.1270 -2.9070 -2.8980 -1.7957 -1.7494 1.1325 1.1328 1.2097 1.2111 1.9508 1.9508 2.0939 2.0960 2.5843 2.5871 2.7079 2.7183 8.2000 8.2101 9.5643 9.5856 9.7517 9.7546 11.2319 11.2324 k = 0.5161 0.0862 0.0807 ( 3446 PWs) bands (ev): -24.3386 -24.3386 -19.0887 -19.0884 -14.7812 -14.7787 -14.6253 -14.6250 -8.2753 -8.2575 -7.9530 -7.9123 -7.7356 -7.7350 -7.6258 -7.6066 -3.1484 -3.0976 -2.8843 -2.8743 -1.8000 -1.7494 1.1226 1.1229 1.1949 1.1964 1.9555 1.9556 2.1055 2.1078 2.5961 2.5992 2.7199 2.7311 8.1810 8.1924 9.5171 9.5385 9.6972 9.6997 11.2594 11.2600 k = 0.5174 0.0964 0.0902 ( 3446 PWs) bands (ev): -24.3385 -24.3385 -19.0854 -19.0850 -14.7822 -14.7796 -14.6298 -14.6294 -8.2880 -8.2710 -7.9564 -7.9163 -7.7365 -7.7356 -7.6339 -7.6145 -3.1221 -3.0666 -2.8600 -2.8491 -1.8044 -1.7494 1.1121 1.1125 1.1797 1.1813 1.9609 1.9613 2.1176 2.1201 2.6086 2.6118 2.7328 2.7448 8.1607 8.1736 9.4659 9.4868 9.6404 9.6421 11.2888 11.2896 k = 0.5188 0.1065 0.0997 ( 3448 PWs) bands (ev): -24.3383 -24.3383 -19.0819 -19.0815 -14.7833 -14.7806 -14.6345 -14.6341 -8.3017 -8.2857 -7.9597 -7.9208 -7.7375 -7.7363 -7.6420 -7.6228 -3.0945 -3.0342 -2.8342 -2.8223 -1.8087 -1.7493 1.1011 1.1015 1.1642 1.1659 1.9672 1.9677 2.1301 2.1327 2.6216 2.6251 2.7464 2.7592 8.1392 8.1535 9.4106 9.4306 9.5818 9.5824 11.3201 11.3209 k = 0.5201 0.1166 0.1092 ( 3448 PWs) bands (ev): -24.3381 -24.3381 -19.0782 -19.0778 -14.7845 -14.7816 -14.6394 -14.6390 -8.3161 -8.3015 -7.9629 -7.9258 -7.7386 -7.7371 -7.6499 -7.6312 -3.0657 -3.0004 -2.8070 -2.7940 -1.8129 -1.7492 1.0896 1.0900 1.1484 1.1502 1.9743 1.9751 2.1430 2.1457 2.6351 2.6388 2.7608 2.7744 8.1164 8.1325 9.3513 9.3698 9.5211 9.5219 11.3529 11.3540 k = 0.5215 0.1268 0.1187 ( 3443 PWs) bands (ev): -24.3379 -24.3379 -19.0743 -19.0739 -14.7857 -14.7826 -14.6446 -14.6441 -8.3314 -8.3182 -7.9659 -7.9312 -7.7398 -7.7380 -7.6577 -7.6397 -3.0359 -2.9656 -2.7785 -2.7644 -1.8170 -1.7490 1.0777 1.0782 1.1326 1.1345 1.9824 1.9834 2.1562 2.1590 2.6490 2.6528 2.7759 2.7903 8.0926 8.1104 9.2881 9.3046 9.4587 9.4610 11.3874 11.3885 k = 0.5228 0.1369 0.1282 ( 3433 PWs) bands (ev): -24.3376 -24.3376 -19.0703 -19.0698 -14.7869 -14.7837 -14.6499 -14.6494 -8.3474 -8.3359 -7.9688 -7.9369 -7.7411 -7.7391 -7.6651 -7.6483 -3.0052 -2.9297 -2.7489 -2.7335 -1.8210 -1.7486 1.0654 1.0660 1.1168 1.1187 1.9914 1.9927 2.1696 2.1726 2.6632 2.6672 2.7917 2.8068 8.0678 8.0875 9.2211 9.2355 9.3956 9.3994 11.4231 11.4245 k = 0.5242 0.1470 0.1376 ( 3437 PWs) bands (ev): -24.3374 -24.3374 -19.0661 -19.0656 -14.7881 -14.7848 -14.6554 -14.6549 -8.3641 -8.3544 -7.9716 -7.9429 -7.7425 -7.7404 -7.6722 -7.6570 -2.9738 -2.8931 -2.7182 -2.7015 -1.8249 -1.7482 1.0529 1.0535 1.1010 1.1030 2.0013 2.0030 2.1832 2.1863 2.6776 2.6818 2.8080 2.8239 8.0420 8.0637 9.1505 9.1627 9.3320 9.3371 11.4601 11.4616 k = 0.5255 0.1571 0.1471 ( 3437 PWs) bands (ev): -24.3372 -24.3372 -19.0618 -19.0613 -14.7894 -14.7859 -14.6610 -14.6605 -8.3815 -8.3736 -7.9744 -7.9492 -7.7440 -7.7419 -7.6790 -7.6657 -2.9418 -2.8558 -2.6866 -2.6686 -1.8286 -1.7475 1.0402 1.0409 1.0855 1.0875 2.0123 2.0143 2.1969 2.2002 2.6922 2.6965 2.8250 2.8415 8.0153 8.0391 9.0769 9.0869 9.2681 9.2742 11.4982 11.4998 k = 0.5268 0.1673 0.1566 ( 3437 PWs) bands (ev): -24.3370 -24.3370 -19.0574 -19.0569 -14.7906 -14.7870 -14.6667 -14.6662 -8.3994 -8.3933 -7.9771 -7.9556 -7.7456 -7.7437 -7.6853 -7.6742 -2.9094 -2.8180 -2.6542 -2.6348 -1.8320 -1.7468 1.0274 1.0281 1.0701 1.0722 2.0242 2.0266 2.2108 2.2142 2.7069 2.7113 2.8424 2.8597 7.9879 8.0139 9.0006 9.0086 9.2040 9.2107 11.5371 11.5389 k = 0.5282 0.1774 0.1661 ( 3431 PWs) bands (ev): -24.3367 -24.3367 -19.0529 -19.0524 -14.7919 -14.7882 -14.6725 -14.6720 -8.4179 -8.4135 -7.9797 -7.9621 -7.7474 -7.7457 -7.6913 -7.6827 -2.8768 -2.7799 -2.6213 -2.6003 -1.8352 -1.7459 1.0146 1.0154 1.0551 1.0572 2.0372 2.0399 2.2248 2.2283 2.7216 2.7261 2.8604 2.8783 7.9596 7.9880 8.9223 8.9284 9.1397 9.1468 11.5767 11.5786 k = 0.5295 0.1875 0.1756 ( 3430 PWs) bands (ev): -24.3365 -24.3365 -19.0483 -19.0478 -14.7931 -14.7894 -14.6784 -14.6778 -8.4368 -8.4341 -7.9824 -7.9687 -7.7492 -7.7479 -7.6969 -7.6911 -2.8441 -2.7416 -2.5879 -2.5651 -1.8382 -1.7448 1.0018 1.0026 1.0404 1.0426 2.0511 2.0542 2.2389 2.2425 2.7362 2.7409 2.8787 2.8973 7.9307 7.9616 8.8423 8.8467 9.0755 9.0824 11.6168 11.6188 k = 0.5309 0.1977 0.1851 ( 3426 PWs) bands (ev): -24.3362 -24.3362 -19.0437 -19.0431 -14.7944 -14.7906 -14.6842 -14.6836 -8.4560 -8.4550 -7.9850 -7.9753 -7.7511 -7.7504 -7.7021 -7.6993 -2.8113 -2.7031 -2.5542 -2.5296 -1.8409 -1.7437 0.9891 0.9900 1.0261 1.0283 2.0660 2.0695 2.2529 2.2566 2.7508 2.7556 2.8975 2.9167 7.9012 7.9347 8.7611 8.7639 9.0113 9.0178 11.6571 11.6593 k = 0.5322 0.2078 0.1945 ( 3425 PWs) bands (ev): -24.3360 -24.3360 -19.0390 -19.0385 -14.7957 -14.7917 -14.6901 -14.6894 -8.4760 -8.4754 -7.9877 -7.9819 -7.7532 -7.7530 -7.7073 -7.7070 -2.7787 -2.6648 -2.5203 -2.4937 -1.8433 -1.7424 0.9767 0.9776 1.0123 1.0145 2.0818 2.0856 2.2669 2.2707 2.7652 2.7701 2.9166 2.9365 7.8711 7.9073 8.6793 8.6806 8.9474 8.9531 11.6975 11.6997 k = 0.5336 0.2179 0.2040 ( 3427 PWs) bands (ev): -24.3358 -24.3358 -19.0344 -19.0338 -14.7969 -14.7929 -14.6959 -14.6952 -8.4970 -8.4951 -7.9903 -7.9884 -7.7559 -7.7553 -7.7150 -7.7116 -2.7464 -2.6267 -2.4865 -2.4576 -1.8454 -1.7411 0.9645 0.9655 0.9990 1.0012 2.0984 2.1025 2.2809 2.2848 2.7794 2.7844 2.9360 2.9565 7.8405 7.8795 8.5971 8.5971 8.8838 8.8885 11.7376 11.7400 k = 0.5349 0.2281 0.2135 ( 3431 PWs) bands (ev): -24.3355 -24.3355 -19.0297 -19.0292 -14.7981 -14.7942 -14.7016 -14.7009 -8.5180 -8.5148 -7.9947 -7.9930 -7.7590 -7.7576 -7.7225 -7.7159 -2.7144 -2.5889 -2.4528 -2.4214 -1.8473 -1.7397 0.9527 0.9537 0.9862 0.9884 2.1158 2.1202 2.2947 2.2987 2.7934 2.7984 2.9557 2.9767 7.8095 7.8514 8.5138 8.5152 8.8207 8.8241 11.7774 11.7797 k = 0.5362 0.2382 0.2230 ( 3433 PWs) bands (ev): -24.3353 -24.3353 -19.0251 -19.0245 -14.7994 -14.7954 -14.7073 -14.7066 -8.5389 -8.5344 -8.0010 -7.9957 -7.7621 -7.7600 -7.7297 -7.7199 -2.6829 -2.5517 -2.4194 -2.3854 -1.8489 -1.7384 0.9412 0.9423 0.9740 0.9762 2.1338 2.1386 2.3084 2.3124 2.8071 2.8122 2.9755 2.9971 7.7781 7.8230 8.4311 8.4337 8.7584 8.7602 11.8163 11.8188 k = 0.5376 0.2483 0.2325 ( 3433 PWs) bands (ev): -24.3351 -24.3351 -19.0205 -19.0200 -14.8006 -14.7966 -14.7128 -14.7121 -8.5595 -8.5540 -8.0070 -7.9984 -7.7653 -7.7626 -7.7365 -7.7238 -2.6519 -2.5150 -2.3865 -2.3496 -1.8502 -1.7371 0.9303 0.9314 0.9624 0.9646 2.1525 2.1574 2.3219 2.3260 2.8204 2.8256 2.9956 3.0177 7.7464 7.7943 8.3493 8.3533 8.6970 8.6971 11.8543 11.8568 k = 0.5389 0.2584 0.2420 ( 3433 PWs) bands (ev): -24.3348 -24.3348 -19.0160 -19.0154 -14.8018 -14.7978 -14.7181 -14.7174 -8.5797 -8.5734 -8.0128 -8.0012 -7.7685 -7.7653 -7.7429 -7.7276 -2.6216 -2.4791 -2.3542 -2.3141 -1.8512 -1.7360 0.9198 0.9209 0.9514 0.9536 2.1716 2.1768 2.3352 2.3393 2.8334 2.8387 3.0157 3.0383 7.7144 7.7654 8.2690 8.2742 8.6350 8.6367 11.8911 11.8936 k = 0.5403 0.2686 0.2514 ( 3434 PWs) bands (ev): -24.3346 -24.3346 -19.0116 -19.0110 -14.8030 -14.7990 -14.7233 -14.7226 -8.5995 -8.5924 -8.0184 -8.0040 -7.7717 -7.7682 -7.7489 -7.7312 -2.5920 -2.4441 -2.3227 -2.2791 -1.8520 -1.7350 0.9099 0.9111 0.9411 0.9432 2.1911 2.1964 2.3483 2.3524 2.8461 2.8513 3.0359 3.0589 7.6823 7.7363 8.1903 8.1967 8.5741 8.5778 11.9263 11.9289 k = 0.5416 0.2787 0.2609 ( 3434 PWs) bands (ev): -24.3344 -24.3344 -19.0073 -19.0067 -14.8042 -14.8003 -14.7282 -14.7275 -8.6189 -8.6111 -8.0237 -8.0067 -7.7749 -7.7713 -7.7543 -7.7348 -2.5633 -2.4101 -2.2921 -2.2448 -1.8525 -1.7343 0.9007 0.9018 0.9314 0.9335 2.2108 2.2163 2.3610 2.3651 2.8583 2.8636 3.0560 3.0794 7.6500 7.7069 8.1136 8.1213 8.5147 8.5205 11.9597 11.9623 k = 0.5429 0.2888 0.2704 ( 3432 PWs) bands (ev): -24.3342 -24.3342 -19.0030 -19.0025 -14.8054 -14.8015 -14.7329 -14.7322 -8.6376 -8.6293 -8.0287 -8.0095 -7.7779 -7.7746 -7.7592 -7.7383 -2.5353 -2.3771 -2.2626 -2.2113 -1.8528 -1.7339 0.8920 0.8931 0.9224 0.9245 2.2306 2.2362 2.3733 2.3774 2.8701 2.8753 3.0760 3.0998 7.6176 7.6774 8.0394 8.0483 8.4571 8.4649 11.9911 11.9937 k = 0.5443 0.2990 0.2799 ( 3431 PWs) bands (ev): -24.3340 -24.3340 -18.9990 -18.9984 -14.8066 -14.8028 -14.7374 -14.7367 -8.6557 -8.6470 -8.0335 -8.0123 -7.7809 -7.7781 -7.7635 -7.7417 -2.5082 -2.3453 -2.2343 -2.1787 -1.8528 -1.7340 0.8841 0.8852 0.9141 0.9161 2.2504 2.2560 2.3853 2.3893 2.8814 2.8866 3.0958 3.1199 7.5853 7.6476 7.9680 7.9780 8.4015 8.4113 12.0202 12.0228 k = 0.5456 0.3091 0.2894 ( 3438 PWs) bands (ev): -24.3338 -24.3338 -18.9951 -18.9946 -14.8078 -14.8041 -14.7415 -14.7408 -8.6731 -8.6641 -8.0379 -8.0151 -7.7837 -7.7818 -7.7673 -7.7451 -2.4821 -2.3149 -2.2075 -2.1472 -1.8525 -1.7344 0.8768 0.8778 0.9064 0.9084 2.2701 2.2756 2.3968 2.4008 2.8922 2.8974 3.1154 3.1396 7.5530 7.6176 7.8998 7.9107 8.3481 8.3598 12.0468 12.0495 k = 0.5470 0.3192 0.2989 ( 3437 PWs) bands (ev): -24.3336 -24.3336 -18.9914 -18.9909 -14.8090 -14.8054 -14.7453 -14.7447 -8.6897 -8.6806 -8.0419 -8.0178 -7.7864 -7.7854 -7.7707 -7.7485 -2.4569 -2.2857 -2.1822 -2.1169 -1.8520 -1.7354 0.8702 0.8712 0.8994 0.9013 2.2894 2.2949 2.4078 2.4117 2.9025 2.9077 3.1345 3.1588 7.5209 7.5873 7.8352 7.8470 8.2973 8.3107 12.0709 12.0735 k = 0.5483 0.3293 0.3083 ( 3430 PWs) bands (ev): -24.3334 -24.3334 -18.9878 -18.9873 -14.8102 -14.8067 -14.7488 -14.7482 -8.7055 -8.6963 -8.0457 -8.0205 -7.7889 -7.7889 -7.7737 -7.7518 -2.4327 -2.2580 -2.1588 -2.0879 -1.8511 -1.7370 0.8643 0.8653 0.8932 0.8950 2.3083 2.3137 2.4183 2.4221 2.9124 2.9175 3.1531 3.1774 7.4892 7.5566 7.7748 7.7869 8.2492 8.2642 12.0922 12.0947 k = 0.5497 0.3395 0.3178 ( 3425 PWs) bands (ev): -24.3332 -24.3332 -18.9845 -18.9840 -14.8114 -14.8081 -14.7520 -14.7515 -8.7204 -8.7111 -8.0490 -8.0232 -7.7923 -7.7912 -7.7765 -7.7551 -2.4095 -2.2317 -2.1373 -2.0604 -1.8499 -1.7392 0.8591 0.8601 0.8876 0.8893 2.3266 2.3319 2.4282 2.4319 2.9216 2.9266 3.1711 3.1953 7.4579 7.5255 7.7188 7.7309 8.2040 8.2203 12.1107 12.1133 k = 0.5510 0.3496 0.3273 ( 3425 PWs) bands (ev): -24.3331 -24.3331 -18.9814 -18.9809 -14.8125 -14.8094 -14.7548 -14.7543 -8.7343 -8.7252 -8.0520 -8.0258 -7.7953 -7.7933 -7.7790 -7.7583 -2.3873 -2.2070 -2.1178 -2.0346 -1.8485 -1.7422 0.8547 0.8556 0.8826 0.8842 2.3443 2.3493 2.4375 2.4410 2.9304 2.9352 3.1883 3.2122 7.4272 7.4940 7.6678 7.6792 8.1619 8.1793 12.1266 12.1291 k = 0.5523 0.3597 0.3368 ( 3421 PWs) bands (ev): -24.3329 -24.3329 -18.9785 -18.9781 -14.8136 -14.8107 -14.7572 -14.7569 -8.7473 -8.7383 -8.0546 -8.0283 -7.7981 -7.7953 -7.7814 -7.7614 -2.3662 -2.1840 -2.1006 -2.0105 -1.8467 -1.7458 0.8509 0.8518 0.8783 0.8798 2.3611 2.3660 2.4461 2.4494 2.9385 2.9433 3.2045 3.2281 7.3974 7.4622 7.6220 7.6320 8.1230 8.1412 12.1398 12.1423 k = 0.5537 0.3699 0.3463 ( 3417 PWs) bands (ev): -24.3328 -24.3328 -18.9759 -18.9755 -14.8147 -14.8119 -14.7594 -14.7591 -8.7592 -8.7504 -8.0569 -8.0307 -7.8004 -7.7970 -7.7835 -7.7644 -2.3461 -2.1627 -2.0855 -1.9883 -1.8447 -1.7502 0.8479 0.8487 0.8747 0.8760 2.3770 2.3816 2.4540 2.4572 2.9461 2.9507 3.2197 3.2427 7.3688 7.4303 7.5815 7.5895 8.0876 8.1061 12.1506 12.1531 k = 0.5550 0.3800 0.3558 ( 3415 PWs) bands (ev): -24.3327 -24.3327 -18.9736 -18.9732 -14.8157 -14.8131 -14.7612 -14.7609 -8.7700 -8.7616 -8.0587 -8.0330 -7.8024 -7.7985 -7.7855 -7.7673 -2.3271 -2.1433 -2.0725 -1.9681 -1.8426 -1.7555 0.8455 0.8462 0.8716 0.8729 2.3918 2.3962 2.4612 2.4641 2.9530 2.9574 3.2335 3.2559 7.3417 7.3991 7.5462 7.5517 8.0556 8.0741 12.1593 12.1616 k = 0.5564 0.3901 0.3652 ( 3418 PWs) bands (ev): -24.3326 -24.3326 -18.9715 -18.9711 -14.8166 -14.8143 -14.7626 -14.7625 -8.7797 -8.7717 -8.0602 -8.0353 -7.8039 -7.7998 -7.7874 -7.7700 -2.3092 -2.1262 -2.0613 -1.9500 -1.8404 -1.7616 0.8437 0.8444 0.8692 0.8703 2.4055 2.4097 2.4676 2.4703 2.9594 2.9636 3.2460 3.2675 7.3166 7.3691 7.5159 7.5186 8.0271 8.0454 12.1660 12.1683 k = 0.5577 0.4002 0.3747 ( 3417 PWs) bands (ev): -24.3325 -24.3325 -18.9697 -18.9693 -14.8174 -14.8153 -14.7638 -14.7637 -8.7883 -8.7806 -8.0613 -8.0373 -7.8051 -7.8009 -7.7890 -7.7726 -2.2923 -2.1117 -2.0514 -1.9340 -1.8384 -1.7686 0.8426 0.8433 0.8673 0.8683 2.4181 2.4220 2.4732 2.4756 2.9651 2.9691 3.2568 3.2773 7.2938 7.3413 7.4901 7.4903 8.0021 8.0198 12.1711 12.1733 k = 0.5591 0.4104 0.3842 ( 3417 PWs) bands (ev): -24.3324 -24.3324 -18.9682 -18.9678 -14.8181 -14.8162 -14.7648 -14.7647 -8.7957 -8.7885 -8.0621 -8.0393 -7.8059 -7.8018 -7.7905 -7.7750 -2.2766 -2.1005 -2.0422 -1.9204 -1.8369 -1.7764 0.8422 0.8428 0.8660 0.8669 2.4293 2.4330 2.4780 2.4801 2.9702 2.9739 3.2659 3.2853 7.2739 7.3163 7.4667 7.4685 7.9807 7.9975 12.1749 12.1769 k = 0.5604 0.4205 0.3937 ( 3421 PWs) bands (ev): -24.3323 -24.3323 -18.9670 -18.9667 -14.8186 -14.8169 -14.7654 -14.7654 -8.8019 -8.7952 -8.0624 -8.0410 -7.8063 -7.8024 -7.7918 -7.7772 -2.2620 -2.0928 -2.0330 -1.9091 -1.8360 -1.7851 0.8423 0.8428 0.8653 0.8660 2.4392 2.4426 2.4819 2.4838 2.9746 2.9780 3.2730 3.2912 7.2571 7.2947 7.4477 7.4510 7.9628 7.9784 12.1777 12.1795 k = 0.5617 0.4306 0.4032 ( 3419 PWs) bands (ev): -24.3323 -24.3323 -18.9660 -18.9658 -14.8190 -14.8174 -14.7658 -14.7658 -8.8069 -8.8007 -8.0625 -8.0426 -7.8063 -7.8029 -7.7928 -7.7791 -2.2485 -2.0890 -2.0235 -1.9001 -1.8360 -1.7947 0.8430 0.8435 0.8650 0.8656 2.4478 2.4509 2.4851 2.4866 2.9784 2.9815 3.2781 3.2950 7.2440 7.2770 7.4331 7.4373 7.9484 7.9627 12.1797 12.1813 Writing output data file KBrO3.save init_run : 2.42s CPU 12.24s WALL ( 1 calls) electrons : 352.20s CPU 357.41s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.34s CPU 2.02s WALL ( 1 calls) Called by electrons: c_bands : 352.15s CPU 357.04s WALL ( 1 calls) v_of_rho : 0.10s CPU 0.96s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.09s CPU 0.60s WALL ( 1 calls) newd : 0.32s CPU 0.47s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.06s WALL ( 294 calls) cegterg : 334.41s CPU 336.92s WALL ( 720 calls) Called by sum_band: Called by *egterg: h_psi : 139.39s CPU 145.94s WALL ( 12305 calls) s_psi : 10.68s CPU 11.24s WALL ( 12305 calls) g_psi : 0.36s CPU 0.41s WALL ( 11291 calls) cdiaghg : 129.84s CPU 127.40s WALL ( 11585 calls) cegterg:over : 31.48s CPU 28.91s WALL ( 11291 calls) cegterg:upda : 4.32s CPU 6.93s WALL ( 11291 calls) cegterg:last : 4.72s CPU 5.49s WALL ( 1896 calls) Called by h_psi: h_psi:vloc : 113.98s CPU 119.67s WALL ( 12305 calls) h_psi:vnl : 25.30s CPU 25.75s WALL ( 12305 calls) add_vuspsi : 6.09s CPU 8.95s WALL ( 12305 calls) General routines calbec : 19.18s CPU 16.68s WALL ( 12305 calls) fft : 0.54s CPU 1.44s WALL ( 19 calls) ffts : 0.04s CPU 0.55s WALL ( 4 calls) fftw : 108.87s CPU 113.80s WALL ( 927248 calls) interpolate : 0.04s CPU 0.60s WALL ( 4 calls) davcio : 0.03s CPU 1.19s WALL ( 588 calls) Parallel routines fft_scatter : 74.59s CPU 78.41s WALL ( 927271 calls) PWSCF : 6m31.16s CPU 7m39.23s WALL This run was terminated on: 16:48:11 11Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=