Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:32:31 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Cs.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 73 73 21 1249 1249 198 Max 74 74 22 1251 1251 200 Sum 2659 2659 781 45011 45011 7157 bravais-lattice index = 14 lattice parameter (alat) = 12.5430 a.u. unit-cell volume = 466.0973 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.543008 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.873651 celldm(5)= -0.873651 celldm(6)= 0.747302 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.747302 0.664485 0.000000 ) a(3) = ( -0.873651 -0.332243 0.355456 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.124633 1.406642 ) b(2) = ( 0.000000 1.504925 1.406642 ) b(3) = ( 0.000000 0.000000 2.813285 ) PseudoPot. # 1 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.8736508 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.3322425 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.3736508 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.3322425 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 399 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025063 k( 2) = ( 0.0000000 0.0000000 0.0209947), wk = 0.0025063 k( 3) = ( 0.0000000 0.0000000 0.0419893), wk = 0.0025063 k( 4) = ( 0.0000000 0.0000000 0.0629840), wk = 0.0025063 k( 5) = ( 0.0000000 0.0000000 0.0839787), wk = 0.0025063 k( 6) = ( 0.0000000 0.0000000 0.1049733), wk = 0.0025063 k( 7) = ( 0.0000000 0.0000000 0.1259680), wk = 0.0025063 k( 8) = ( 0.0000000 0.0000000 0.1469627), wk = 0.0025063 k( 9) = ( 0.0000000 0.0000000 0.1679573), wk = 0.0025063 k( 10) = ( 0.0000000 0.0000000 0.1889520), wk = 0.0025063 k( 11) = ( 0.0000000 0.0000000 0.2099466), wk = 0.0025063 k( 12) = ( 0.0000000 0.0000000 0.2309413), wk = 0.0025063 k( 13) = ( 0.0000000 0.0000000 0.2519360), wk = 0.0025063 k( 14) = ( 0.0000000 0.0000000 0.2729306), wk = 0.0025063 k( 15) = ( 0.0000000 0.0000000 0.2939253), wk = 0.0025063 k( 16) = ( 0.0000000 0.0000000 0.3149200), wk = 0.0025063 k( 17) = ( 0.0000000 0.0000000 0.3359146), wk = 0.0025063 k( 18) = ( 0.0000000 0.0000000 0.3569093), wk = 0.0025063 k( 19) = ( 0.0000000 0.0000000 0.3779039), wk = 0.0025063 k( 20) = ( 0.0000000 0.0000000 0.3988986), wk = 0.0025063 k( 21) = ( 0.0000000 0.0000000 0.4198933), wk = 0.0025063 k( 22) = ( 0.0000000 0.0000000 0.4408879), wk = 0.0025063 k( 23) = ( 0.0000000 0.0000000 0.4618826), wk = 0.0025063 k( 24) = ( 0.0000000 0.0000000 0.4828772), wk = 0.0025063 k( 25) = ( 0.0000000 0.0000000 0.5038719), wk = 0.0025063 k( 26) = ( 0.0000000 0.0000000 0.5248666), wk = 0.0025063 k( 27) = ( 0.0000000 0.0000000 0.5458612), wk = 0.0025063 k( 28) = ( 0.0000000 0.0000000 0.5668559), wk = 0.0025063 k( 29) = ( 0.0000000 0.0000000 0.5878506), wk = 0.0025063 k( 30) = ( 0.0000000 0.0000000 0.6088452), wk = 0.0025063 k( 31) = ( 0.0000000 0.0000000 0.6298399), wk = 0.0025063 k( 32) = ( 0.0000000 0.0000000 0.6508345), wk = 0.0025063 k( 33) = ( 0.0000000 0.0000000 0.6718292), wk = 0.0025063 k( 34) = ( 0.0000000 0.0000000 0.6928239), wk = 0.0025063 k( 35) = ( 0.0000000 0.0000000 0.7138185), wk = 0.0025063 k( 36) = ( 0.0000000 0.0000000 0.7348132), wk = 0.0025063 k( 37) = ( 0.0000000 0.0000000 0.7558079), wk = 0.0025063 k( 38) = ( 0.0000000 0.0000000 0.7768025), wk = 0.0025063 k( 39) = ( 0.0000000 0.0000000 0.7977972), wk = 0.0025063 k( 40) = ( 0.0000000 0.0000000 0.8187919), wk = 0.0025063 k( 41) = ( 0.0000000 0.0000000 0.8397865), wk = 0.0025063 k( 42) = ( 0.0000000 0.0000000 0.8607812), wk = 0.0025063 k( 43) = ( 0.0000000 0.0000000 0.8817759), wk = 0.0025063 k( 44) = ( 0.0000000 0.0000000 0.9027705), wk = 0.0025063 k( 45) = ( 0.0000000 0.0000000 0.9237652), wk = 0.0025063 k( 46) = ( 0.0000000 0.0000000 0.9447599), wk = 0.0025063 k( 47) = ( 0.0000000 0.0000000 0.9657545), wk = 0.0025063 k( 48) = ( 0.0000000 0.0000000 0.9867492), wk = 0.0025063 k( 49) = ( 0.0000000 0.0000000 1.0077438), wk = 0.0025063 k( 50) = ( 0.0000000 0.0000000 1.0287385), wk = 0.0025063 k( 51) = ( 0.0000000 0.0000000 1.0497332), wk = 0.0025063 k( 52) = ( 0.0000000 0.0000000 1.0707278), wk = 0.0025063 k( 53) = ( 0.0000000 0.0000000 1.0917225), wk = 0.0025063 k( 54) = ( 0.0000000 0.0000000 1.1127171), wk = 0.0025063 k( 55) = ( 0.0000000 0.0000000 1.1337118), wk = 0.0025063 k( 56) = ( 0.0000000 0.0000000 1.1547065), wk = 0.0025063 k( 57) = ( 0.0000000 0.0000000 1.1757011), wk = 0.0025063 k( 58) = ( 0.0000000 0.0000000 1.1966958), wk = 0.0025063 k( 59) = ( 0.0000000 0.0000000 1.2176905), wk = 0.0025063 k( 60) = ( 0.0000000 0.0000000 1.2386851), wk = 0.0025063 k( 61) = ( 0.0000000 0.0000000 1.2596798), wk = 0.0025063 k( 62) = ( 0.0000000 0.0000000 1.2806744), wk = 0.0025063 k( 63) = ( 0.0000000 0.0000000 1.3016691), wk = 0.0025063 k( 64) = ( 0.0000000 0.0000000 1.3226638), wk = 0.0025063 k( 65) = ( 0.0000000 0.0000000 1.3436584), wk = 0.0025063 k( 66) = ( 0.0000000 0.0000000 1.3646531), wk = 0.0025063 k( 67) = ( 0.0000000 0.0000000 1.3856478), wk = 0.0025063 k( 68) = ( 0.0000000 0.0000000 1.4066424), wk = 0.0025063 k( 69) = ( 0.0000000 0.0000000 1.4066424), wk = 0.0025063 k( 70) = ( -0.0072311 0.0190146 1.4066424), wk = 0.0025063 k( 71) = ( -0.0144622 0.0380292 1.4066424), wk = 0.0025063 k( 72) = ( -0.0216933 0.0570438 1.4066424), wk = 0.0025063 k( 73) = ( -0.0289244 0.0760584 1.4066424), wk = 0.0025063 k( 74) = ( -0.0361555 0.0950730 1.4066424), wk = 0.0025063 k( 75) = ( -0.0361555 0.0950730 1.4066424), wk = 0.0025063 k( 76) = ( -0.0414265 0.1089333 1.3918137), wk = 0.0025063 k( 77) = ( -0.0466975 0.1227936 1.3769850), wk = 0.0025063 k( 78) = ( -0.0519684 0.1366539 1.3621563), wk = 0.0025063 k( 79) = ( -0.0572394 0.1505142 1.3473276), wk = 0.0025063 k( 80) = ( -0.0625103 0.1643745 1.3324989), wk = 0.0025063 k( 81) = ( -0.0677813 0.1782348 1.3176702), wk = 0.0025063 k( 82) = ( -0.0730522 0.1920951 1.3028414), wk = 0.0025063 k( 83) = ( -0.0783232 0.2059554 1.2880127), wk = 0.0025063 k( 84) = ( -0.0835942 0.2198157 1.2731840), wk = 0.0025063 k( 85) = ( -0.0888651 0.2336760 1.2583553), wk = 0.0025063 k( 86) = ( -0.0941361 0.2475362 1.2435266), wk = 0.0025063 k( 87) = ( -0.0994070 0.2613965 1.2286979), wk = 0.0025063 k( 88) = ( -0.1046780 0.2752568 1.2138692), wk = 0.0025063 k( 89) = ( -0.1099490 0.2891171 1.1990405), wk = 0.0025063 k( 90) = ( -0.1152199 0.3029774 1.1842117), wk = 0.0025063 k( 91) = ( -0.1204909 0.3168377 1.1693830), wk = 0.0025063 k( 92) = ( -0.1257619 0.3306980 1.1545543), wk = 0.0025063 k( 93) = ( -0.1310328 0.3445583 1.1397256), wk = 0.0025063 k( 94) = ( -0.1363038 0.3584186 1.1248969), wk = 0.0025063 k( 95) = ( -0.1415747 0.3722789 1.1100682), wk = 0.0025063 k( 96) = ( -0.1468457 0.3861392 1.0952395), wk = 0.0025063 k( 97) = ( -0.1521166 0.3999994 1.0804108), wk = 0.0025063 k( 98) = ( -0.1573876 0.4138597 1.0655821), wk = 0.0025063 k( 99) = ( -0.1626586 0.4277200 1.0507533), wk = 0.0025063 k( 100) = ( -0.1679295 0.4415803 1.0359246), wk = 0.0025063 k( 101) = ( -0.1732005 0.4554406 1.0210959), wk = 0.0025063 k( 102) = ( -0.1784715 0.4693009 1.0062672), wk = 0.0025063 k( 103) = ( -0.1837424 0.4831612 0.9914385), wk = 0.0025063 k( 104) = ( -0.1890134 0.4970215 0.9766098), wk = 0.0025063 k( 105) = ( -0.1942843 0.5108818 0.9617811), wk = 0.0025063 k( 106) = ( -0.1995553 0.5247421 0.9469524), wk = 0.0025063 k( 107) = ( -0.2048262 0.5386024 0.9321236), wk = 0.0025063 k( 108) = ( -0.2100972 0.5524627 0.9172949), wk = 0.0025063 k( 109) = ( -0.2153682 0.5663229 0.9024662), wk = 0.0025063 k( 110) = ( -0.2206391 0.5801832 0.8876375), wk = 0.0025063 k( 111) = ( -0.2259101 0.5940435 0.8728088), wk = 0.0025063 k( 112) = ( -0.2311810 0.6079038 0.8579801), wk = 0.0025063 k( 113) = ( -0.2364520 0.6217641 0.8431514), wk = 0.0025063 k( 114) = ( -0.2417230 0.6356244 0.8283227), wk = 0.0025063 k( 115) = ( -0.2469939 0.6494847 0.8134940), wk = 0.0025063 k( 116) = ( -0.2522649 0.6633450 0.7986652), wk = 0.0025063 k( 117) = ( -0.2575358 0.6772053 0.7838365), wk = 0.0025063 k( 118) = ( -0.2628068 0.6910655 0.7690078), wk = 0.0025063 k( 119) = ( -0.2680778 0.7049258 0.7541791), wk = 0.0025063 k( 120) = ( -0.2680778 0.7049258 0.7541791), wk = 0.0025063 k( 121) = ( -0.2628213 0.6911038 0.7393913), wk = 0.0025063 k( 122) = ( -0.2575649 0.6772817 0.7246035), wk = 0.0025063 k( 123) = ( -0.2523085 0.6634596 0.7098156), wk = 0.0025063 k( 124) = ( -0.2470521 0.6496376 0.6950278), wk = 0.0025063 k( 125) = ( -0.2417956 0.6358155 0.6802400), wk = 0.0025063 k( 126) = ( -0.2365392 0.6219934 0.6654521), wk = 0.0025063 k( 127) = ( -0.2312828 0.6081713 0.6506643), wk = 0.0025063 k( 128) = ( -0.2260263 0.5943492 0.6358765), wk = 0.0025063 k( 129) = ( -0.2207699 0.5805272 0.6210887), wk = 0.0025063 k( 130) = ( -0.2155135 0.5667051 0.6063009), wk = 0.0025063 k( 131) = ( -0.2102571 0.5528830 0.5915130), wk = 0.0025063 k( 132) = ( -0.2050006 0.5390609 0.5767252), wk = 0.0025063 k( 133) = ( -0.1997442 0.5252389 0.5619374), wk = 0.0025063 k( 134) = ( -0.1944878 0.5114168 0.5471496), wk = 0.0025063 k( 135) = ( -0.1892314 0.4975947 0.5323617), wk = 0.0025063 k( 136) = ( -0.1839749 0.4837726 0.5175739), wk = 0.0025063 k( 137) = ( -0.1787185 0.4699506 0.5027861), wk = 0.0025063 k( 138) = ( -0.1734621 0.4561285 0.4879982), wk = 0.0025063 k( 139) = ( -0.1682057 0.4423064 0.4732104), wk = 0.0025063 k( 140) = ( -0.1629492 0.4284843 0.4584226), wk = 0.0025063 k( 141) = ( -0.1576928 0.4146623 0.4436348), wk = 0.0025063 k( 142) = ( -0.1524364 0.4008402 0.4288470), wk = 0.0025063 k( 143) = ( -0.1471800 0.3870181 0.4140591), wk = 0.0025063 k( 144) = ( -0.1419235 0.3731960 0.3992713), wk = 0.0025063 k( 145) = ( -0.1366671 0.3593740 0.3844835), wk = 0.0025063 k( 146) = ( -0.1314107 0.3455519 0.3696956), wk = 0.0025063 k( 147) = ( -0.1261542 0.3317298 0.3549078), wk = 0.0025063 k( 148) = ( -0.1208978 0.3179077 0.3401200), wk = 0.0025063 k( 149) = ( -0.1156414 0.3040857 0.3253322), wk = 0.0025063 k( 150) = ( -0.1103850 0.2902636 0.3105443), wk = 0.0025063 k( 151) = ( -0.1051285 0.2764415 0.2957565), wk = 0.0025063 k( 152) = ( -0.0998721 0.2626194 0.2809687), wk = 0.0025063 k( 153) = ( -0.0946157 0.2487974 0.2661809), wk = 0.0025063 k( 154) = ( -0.0893593 0.2349753 0.2513930), wk = 0.0025063 k( 155) = ( -0.0841028 0.2211532 0.2366052), wk = 0.0025063 k( 156) = ( -0.0788464 0.2073311 0.2218174), wk = 0.0025063 k( 157) = ( -0.0735900 0.1935090 0.2070295), wk = 0.0025063 k( 158) = ( -0.0683336 0.1796870 0.1922417), wk = 0.0025063 k( 159) = ( -0.0630771 0.1658649 0.1774539), wk = 0.0025063 k( 160) = ( -0.0578207 0.1520428 0.1626661), wk = 0.0025063 k( 161) = ( -0.0525643 0.1382208 0.1478783), wk = 0.0025063 k( 162) = ( -0.0473078 0.1243987 0.1330904), wk = 0.0025063 k( 163) = ( -0.0420514 0.1105766 0.1183026), wk = 0.0025063 k( 164) = ( -0.0367950 0.0967545 0.1035148), wk = 0.0025063 k( 165) = ( -0.0315386 0.0829325 0.0887270), wk = 0.0025063 k( 166) = ( -0.0262821 0.0691104 0.0739391), wk = 0.0025063 k( 167) = ( -0.0210257 0.0552883 0.0591513), wk = 0.0025063 k( 168) = ( -0.0157693 0.0414662 0.0443635), wk = 0.0025063 k( 169) = ( -0.0105129 0.0276441 0.0295756), wk = 0.0025063 k( 170) = ( -0.0052564 0.0138221 0.0147878), wk = 0.0025063 k( 171) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025063 k( 172) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025063 k( 173) = ( 0.0192308 0.0073133 -0.0000000), wk = 0.0025063 k( 174) = ( 0.0384615 0.0146266 -0.0000000), wk = 0.0025063 k( 175) = ( 0.0576923 0.0219399 -0.0000000), wk = 0.0025063 k( 176) = ( 0.0769231 0.0292532 -0.0000000), wk = 0.0025063 k( 177) = ( 0.0961538 0.0365666 0.0000000), wk = 0.0025063 k( 178) = ( 0.1153846 0.0438799 -0.0000000), wk = 0.0025063 k( 179) = ( 0.1346154 0.0511932 0.0000000), wk = 0.0025063 k( 180) = ( 0.1538461 0.0585065 0.0000000), wk = 0.0025063 k( 181) = ( 0.1730769 0.0658198 -0.0000000), wk = 0.0025063 k( 182) = ( 0.1923077 0.0731331 0.0000000), wk = 0.0025063 k( 183) = ( 0.2115385 0.0804464 -0.0000000), wk = 0.0025063 k( 184) = ( 0.2307692 0.0877597 0.0000000), wk = 0.0025063 k( 185) = ( 0.2500000 0.0950730 0.0000000), wk = 0.0025063 k( 186) = ( 0.2692308 0.1023863 -0.0000000), wk = 0.0025063 k( 187) = ( 0.2884615 0.1096997 -0.0000000), wk = 0.0025063 k( 188) = ( 0.3076923 0.1170130 0.0000000), wk = 0.0025063 k( 189) = ( 0.3269231 0.1243263 -0.0000000), wk = 0.0025063 k( 190) = ( 0.3461538 0.1316396 0.0000000), wk = 0.0025063 k( 191) = ( 0.3653846 0.1389529 -0.0000000), wk = 0.0025063 k( 192) = ( 0.3846154 0.1462662 0.0000000), wk = 0.0025063 k( 193) = ( 0.4038462 0.1535795 -0.0000000), wk = 0.0025063 k( 194) = ( 0.4230769 0.1608928 -0.0000000), wk = 0.0025063 k( 195) = ( 0.4423077 0.1682061 0.0000000), wk = 0.0025063 k( 196) = ( 0.4615385 0.1755195 0.0000000), wk = 0.0025063 k( 197) = ( 0.4807692 0.1828328 0.0000000), wk = 0.0025063 k( 198) = ( 0.5000000 0.1901461 0.0000000), wk = 0.0025063 k( 199) = ( 0.5000000 0.1901461 0.0000000), wk = 0.0025063 k( 200) = ( 0.4947290 0.2040064 0.0148287), wk = 0.0025063 k( 201) = ( 0.4894581 0.2178667 0.0296574), wk = 0.0025063 k( 202) = ( 0.4841871 0.2317269 0.0444861), wk = 0.0025063 k( 203) = ( 0.4789162 0.2455872 0.0593148), wk = 0.0025063 k( 204) = ( 0.4736452 0.2594475 0.0741436), wk = 0.0025063 k( 205) = ( 0.4683742 0.2733078 0.0889723), wk = 0.0025063 k( 206) = ( 0.4631033 0.2871681 0.1038010), wk = 0.0025063 k( 207) = ( 0.4578323 0.3010284 0.1186297), wk = 0.0025063 k( 208) = ( 0.4525614 0.3148887 0.1334584), wk = 0.0025063 k( 209) = ( 0.4472904 0.3287490 0.1482871), wk = 0.0025063 k( 210) = ( 0.4420194 0.3426093 0.1631158), wk = 0.0025063 k( 211) = ( 0.4367485 0.3564696 0.1779445), wk = 0.0025063 k( 212) = ( 0.4314775 0.3703299 0.1927733), wk = 0.0025063 k( 213) = ( 0.4262066 0.3841902 0.2076020), wk = 0.0025063 k( 214) = ( 0.4209356 0.3980504 0.2224307), wk = 0.0025063 k( 215) = ( 0.4156646 0.4119107 0.2372594), wk = 0.0025063 k( 216) = ( 0.4103937 0.4257710 0.2520881), wk = 0.0025063 k( 217) = ( 0.4051227 0.4396313 0.2669168), wk = 0.0025063 k( 218) = ( 0.3998518 0.4534916 0.2817455), wk = 0.0025063 k( 219) = ( 0.3945808 0.4673519 0.2965742), wk = 0.0025063 k( 220) = ( 0.3893098 0.4812122 0.3114030), wk = 0.0025063 k( 221) = ( 0.3840389 0.4950725 0.3262317), wk = 0.0025063 k( 222) = ( 0.3787679 0.5089328 0.3410604), wk = 0.0025063 k( 223) = ( 0.3734970 0.5227931 0.3558891), wk = 0.0025063 k( 224) = ( 0.3682260 0.5366534 0.3707178), wk = 0.0025063 k( 225) = ( 0.3629550 0.5505137 0.3855465), wk = 0.0025063 k( 226) = ( 0.3576841 0.5643739 0.4003752), wk = 0.0025063 k( 227) = ( 0.3524131 0.5782342 0.4152039), wk = 0.0025063 k( 228) = ( 0.3471422 0.5920945 0.4300326), wk = 0.0025063 k( 229) = ( 0.3418712 0.6059548 0.4448614), wk = 0.0025063 k( 230) = ( 0.3366002 0.6198151 0.4596901), wk = 0.0025063 k( 231) = ( 0.3313293 0.6336754 0.4745188), wk = 0.0025063 k( 232) = ( 0.3260583 0.6475357 0.4893475), wk = 0.0025063 k( 233) = ( 0.3207874 0.6613960 0.5041762), wk = 0.0025063 k( 234) = ( 0.3155164 0.6752563 0.5190049), wk = 0.0025063 k( 235) = ( 0.3102454 0.6891166 0.5338336), wk = 0.0025063 k( 236) = ( 0.3049745 0.7029769 0.5486623), wk = 0.0025063 k( 237) = ( 0.2997035 0.7168371 0.5634911), wk = 0.0025063 k( 238) = ( 0.2944326 0.7306974 0.5783198), wk = 0.0025063 k( 239) = ( 0.2891616 0.7445577 0.5931485), wk = 0.0025063 k( 240) = ( 0.2838906 0.7584180 0.6079772), wk = 0.0025063 k( 241) = ( 0.2786197 0.7722783 0.6228059), wk = 0.0025063 k( 242) = ( 0.2733487 0.7861386 0.6376346), wk = 0.0025063 k( 243) = ( 0.2680778 0.7999989 0.6524633), wk = 0.0025063 k( 244) = ( 0.2680778 0.7999989 0.6524633), wk = 0.0025063 k( 245) = ( 0.2489293 0.7966034 0.6560960), wk = 0.0025063 k( 246) = ( 0.2297809 0.7932080 0.6597287), wk = 0.0025063 k( 247) = ( 0.2106325 0.7898125 0.6633614), wk = 0.0025063 k( 248) = ( 0.1914841 0.7864170 0.6669941), wk = 0.0025063 k( 249) = ( 0.1723357 0.7830216 0.6706268), wk = 0.0025063 k( 250) = ( 0.1531873 0.7796261 0.6742596), wk = 0.0025063 k( 251) = ( 0.1340389 0.7762306 0.6778923), wk = 0.0025063 k( 252) = ( 0.1148905 0.7728352 0.6815250), wk = 0.0025063 k( 253) = ( 0.0957421 0.7694397 0.6851577), wk = 0.0025063 k( 254) = ( 0.0765936 0.7660442 0.6887904), wk = 0.0025063 k( 255) = ( 0.0574452 0.7626488 0.6924231), wk = 0.0025063 k( 256) = ( 0.0382968 0.7592533 0.6960558), wk = 0.0025063 k( 257) = ( 0.0191484 0.7558578 0.6996885), wk = 0.0025063 k( 258) = ( 0.0000000 0.7524624 0.7033212), wk = 0.0025063 k( 259) = ( 0.0000000 0.7524624 0.7033212), wk = 0.0025063 k( 260) = ( 0.0052083 0.7387668 0.7179737), wk = 0.0025063 k( 261) = ( 0.0104167 0.7250711 0.7326263), wk = 0.0025063 k( 262) = ( 0.0156250 0.7113755 0.7472788), wk = 0.0025063 k( 263) = ( 0.0208333 0.6976799 0.7619313), wk = 0.0025063 k( 264) = ( 0.0260417 0.6839843 0.7765838), wk = 0.0025063 k( 265) = ( 0.0312500 0.6702887 0.7912364), wk = 0.0025063 k( 266) = ( 0.0364583 0.6565931 0.8058889), wk = 0.0025063 k( 267) = ( 0.0416667 0.6428975 0.8205414), wk = 0.0025063 k( 268) = ( 0.0468750 0.6292019 0.8351939), wk = 0.0025063 k( 269) = ( 0.0520833 0.6155063 0.8498465), wk = 0.0025063 k( 270) = ( 0.0572917 0.6018106 0.8644990), wk = 0.0025063 k( 271) = ( 0.0625000 0.5881150 0.8791515), wk = 0.0025063 k( 272) = ( 0.0677083 0.5744194 0.8938040), wk = 0.0025063 k( 273) = ( 0.0729167 0.5607238 0.9084566), wk = 0.0025063 k( 274) = ( 0.0781250 0.5470282 0.9231091), wk = 0.0025063 k( 275) = ( 0.0833333 0.5333326 0.9377616), wk = 0.0025063 k( 276) = ( 0.0885417 0.5196370 0.9524142), wk = 0.0025063 k( 277) = ( 0.0937500 0.5059414 0.9670667), wk = 0.0025063 k( 278) = ( 0.0989583 0.4922458 0.9817192), wk = 0.0025063 k( 279) = ( 0.1041667 0.4785501 0.9963717), wk = 0.0025063 k( 280) = ( 0.1093750 0.4648545 1.0110242), wk = 0.0025063 k( 281) = ( 0.1145833 0.4511589 1.0256768), wk = 0.0025063 k( 282) = ( 0.1197917 0.4374633 1.0403293), wk = 0.0025063 k( 283) = ( 0.1250000 0.4237677 1.0549818), wk = 0.0025063 k( 284) = ( 0.1302083 0.4100721 1.0696343), wk = 0.0025063 k( 285) = ( 0.1354167 0.3963765 1.0842869), wk = 0.0025063 k( 286) = ( 0.1406250 0.3826809 1.0989394), wk = 0.0025063 k( 287) = ( 0.1458333 0.3689853 1.1135919), wk = 0.0025063 k( 288) = ( 0.1510417 0.3552896 1.1282445), wk = 0.0025063 k( 289) = ( 0.1562500 0.3415940 1.1428970), wk = 0.0025063 k( 290) = ( 0.1614583 0.3278984 1.1575495), wk = 0.0025063 k( 291) = ( 0.1666667 0.3142028 1.1722020), wk = 0.0025063 k( 292) = ( 0.1718750 0.3005072 1.1868545), wk = 0.0025063 k( 293) = ( 0.1770833 0.2868116 1.2015071), wk = 0.0025063 k( 294) = ( 0.1822917 0.2731160 1.2161596), wk = 0.0025063 k( 295) = ( 0.1875000 0.2594204 1.2308121), wk = 0.0025063 k( 296) = ( 0.1927083 0.2457248 1.2454646), wk = 0.0025063 k( 297) = ( 0.1979167 0.2320291 1.2601172), wk = 0.0025063 k( 298) = ( 0.2031250 0.2183335 1.2747697), wk = 0.0025063 k( 299) = ( 0.2083333 0.2046379 1.2894222), wk = 0.0025063 k( 300) = ( 0.2135417 0.1909423 1.3040748), wk = 0.0025063 k( 301) = ( 0.2187500 0.1772467 1.3187273), wk = 0.0025063 k( 302) = ( 0.2239583 0.1635511 1.3333798), wk = 0.0025063 k( 303) = ( 0.2291667 0.1498555 1.3480323), wk = 0.0025063 k( 304) = ( 0.2343750 0.1361599 1.3626849), wk = 0.0025063 k( 305) = ( 0.2395833 0.1224643 1.3773374), wk = 0.0025063 k( 306) = ( 0.2447917 0.1087686 1.3919899), wk = 0.0025063 k( 307) = ( 0.2500000 0.0950730 1.4066424), wk = 0.0025063 k( 308) = ( 0.2500000 0.0950730 1.4066424), wk = 0.0025063 k( 309) = ( 0.2678571 0.1018640 1.3993770), wk = 0.0025063 k( 310) = ( 0.2857143 0.1086549 1.3921116), wk = 0.0025063 k( 311) = ( 0.3035714 0.1154458 1.3848462), wk = 0.0025063 k( 312) = ( 0.3214286 0.1222368 1.3775808), wk = 0.0025063 k( 313) = ( 0.3392857 0.1290277 1.3703154), wk = 0.0025063 k( 314) = ( 0.3571429 0.1358186 1.3630500), wk = 0.0025063 k( 315) = ( 0.3750000 0.1426096 1.3557845), wk = 0.0025063 k( 316) = ( 0.3928571 0.1494005 1.3485191), wk = 0.0025063 k( 317) = ( 0.4107143 0.1561914 1.3412537), wk = 0.0025063 k( 318) = ( 0.4285714 0.1629823 1.3339883), wk = 0.0025063 k( 319) = ( 0.4464286 0.1697733 1.3267229), wk = 0.0025063 k( 320) = ( 0.4642857 0.1765642 1.3194574), wk = 0.0025063 k( 321) = ( 0.4821429 0.1833551 1.3121920), wk = 0.0025063 k( 322) = ( 0.5000000 0.1901461 1.3049266), wk = 0.0025063 k( 323) = ( 0.5000000 0.1901461 1.3049266), wk = 0.0025063 k( 324) = ( 0.5000000 0.1901461 1.2838794), wk = 0.0025063 k( 325) = ( 0.5000000 0.1901461 1.2628322), wk = 0.0025063 k( 326) = ( 0.5000000 0.1901461 1.2417850), wk = 0.0025063 k( 327) = ( 0.5000000 0.1901461 1.2207378), wk = 0.0025063 k( 328) = ( 0.5000000 0.1901461 1.1996906), wk = 0.0025063 k( 329) = ( 0.5000000 0.1901461 1.1786434), wk = 0.0025063 k( 330) = ( 0.5000000 0.1901461 1.1575962), wk = 0.0025063 k( 331) = ( 0.5000000 0.1901461 1.1365490), wk = 0.0025063 k( 332) = ( 0.5000000 0.1901461 1.1155018), wk = 0.0025063 k( 333) = ( 0.5000000 0.1901461 1.0944546), wk = 0.0025063 k( 334) = ( 0.5000000 0.1901461 1.0734074), wk = 0.0025063 k( 335) = ( 0.5000000 0.1901461 1.0523602), wk = 0.0025063 k( 336) = ( 0.5000000 0.1901461 1.0313130), wk = 0.0025063 k( 337) = ( 0.5000000 0.1901461 1.0102658), wk = 0.0025063 k( 338) = ( 0.5000000 0.1901461 0.9892186), wk = 0.0025063 k( 339) = ( 0.5000000 0.1901461 0.9681714), wk = 0.0025063 k( 340) = ( 0.5000000 0.1901461 0.9471242), wk = 0.0025063 k( 341) = ( 0.5000000 0.1901461 0.9260770), wk = 0.0025063 k( 342) = ( 0.5000000 0.1901461 0.9050297), wk = 0.0025063 k( 343) = ( 0.5000000 0.1901461 0.8839825), wk = 0.0025063 k( 344) = ( 0.5000000 0.1901461 0.8629353), wk = 0.0025063 k( 345) = ( 0.5000000 0.1901461 0.8418882), wk = 0.0025063 k( 346) = ( 0.5000000 0.1901461 0.8208409), wk = 0.0025063 k( 347) = ( 0.5000000 0.1901461 0.7997937), wk = 0.0025063 k( 348) = ( 0.5000000 0.1901461 0.7787465), wk = 0.0025063 k( 349) = ( 0.5000000 0.1901461 0.7576993), wk = 0.0025063 k( 350) = ( 0.5000000 0.1901461 0.7366521), wk = 0.0025063 k( 351) = ( 0.5000000 0.1901461 0.7156049), wk = 0.0025063 k( 352) = ( 0.5000000 0.1901461 0.6945577), wk = 0.0025063 k( 353) = ( 0.5000000 0.1901461 0.6735105), wk = 0.0025063 k( 354) = ( 0.5000000 0.1901461 0.6524633), wk = 0.0025063 k( 355) = ( 0.5000000 0.1901461 0.6314161), wk = 0.0025063 k( 356) = ( 0.5000000 0.1901461 0.6103689), wk = 0.0025063 k( 357) = ( 0.5000000 0.1901461 0.5893217), wk = 0.0025063 k( 358) = ( 0.5000000 0.1901461 0.5682745), wk = 0.0025063 k( 359) = ( 0.5000000 0.1901461 0.5472273), wk = 0.0025063 k( 360) = ( 0.5000000 0.1901461 0.5261801), wk = 0.0025063 k( 361) = ( 0.5000000 0.1901461 0.5051329), wk = 0.0025063 k( 362) = ( 0.5000000 0.1901461 0.4840857), wk = 0.0025063 k( 363) = ( 0.5000000 0.1901461 0.4630385), wk = 0.0025063 k( 364) = ( 0.5000000 0.1901461 0.4419913), wk = 0.0025063 k( 365) = ( 0.5000000 0.1901461 0.4209441), wk = 0.0025063 k( 366) = ( 0.5000000 0.1901461 0.3998969), wk = 0.0025063 k( 367) = ( 0.5000000 0.1901461 0.3788497), wk = 0.0025063 k( 368) = ( 0.5000000 0.1901461 0.3578025), wk = 0.0025063 k( 369) = ( 0.5000000 0.1901461 0.3367553), wk = 0.0025063 k( 370) = ( 0.5000000 0.1901461 0.3157081), wk = 0.0025063 k( 371) = ( 0.5000000 0.1901461 0.2946608), wk = 0.0025063 k( 372) = ( 0.5000000 0.1901461 0.2736136), wk = 0.0025063 k( 373) = ( 0.5000000 0.1901461 0.2525664), wk = 0.0025063 k( 374) = ( 0.5000000 0.1901461 0.2315192), wk = 0.0025063 k( 375) = ( 0.5000000 0.1901461 0.2104720), wk = 0.0025063 k( 376) = ( 0.5000000 0.1901461 0.1894248), wk = 0.0025063 k( 377) = ( 0.5000000 0.1901461 0.1683776), wk = 0.0025063 k( 378) = ( 0.5000000 0.1901461 0.1473304), wk = 0.0025063 k( 379) = ( 0.5000000 0.1901461 0.1262832), wk = 0.0025063 k( 380) = ( 0.5000000 0.1901461 0.1052360), wk = 0.0025063 k( 381) = ( 0.5000000 0.1901461 0.0841888), wk = 0.0025063 k( 382) = ( 0.5000000 0.1901461 0.0631416), wk = 0.0025063 k( 383) = ( 0.5000000 0.1901461 0.0420944), wk = 0.0025063 k( 384) = ( 0.5000000 0.1901461 0.0210472), wk = 0.0025063 k( 385) = ( 0.5000000 0.1901461 0.0000000), wk = 0.0025063 k( 386) = ( 0.0000000 0.0000000 1.4066424), wk = 0.0025063 k( 387) = ( 0.0192308 0.0073133 1.4066424), wk = 0.0025063 k( 388) = ( 0.0384615 0.0146266 1.4066424), wk = 0.0025063 k( 389) = ( 0.0576923 0.0219399 1.4066424), wk = 0.0025063 k( 390) = ( 0.0769231 0.0292532 1.4066424), wk = 0.0025063 k( 391) = ( 0.0961538 0.0365666 1.4066424), wk = 0.0025063 k( 392) = ( 0.1153846 0.0438799 1.4066424), wk = 0.0025063 k( 393) = ( 0.1346154 0.0511932 1.4066424), wk = 0.0025063 k( 394) = ( 0.1538461 0.0585065 1.4066424), wk = 0.0025063 k( 395) = ( 0.1730769 0.0658198 1.4066424), wk = 0.0025063 k( 396) = ( 0.1923077 0.0731331 1.4066424), wk = 0.0025063 k( 397) = ( 0.2115385 0.0804464 1.4066424), wk = 0.0025063 k( 398) = ( 0.2307692 0.0877597 1.4066424), wk = 0.0025063 k( 399) = ( 0.2500000 0.0950730 1.4066424), wk = 0.0025063 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025063 k( 2) = ( 0.0000000 0.0000000 0.0074627), wk = 0.0025063 k( 3) = ( 0.0000000 0.0000000 0.0149254), wk = 0.0025063 k( 4) = ( 0.0000000 0.0000000 0.0223881), wk = 0.0025063 k( 5) = ( 0.0000000 0.0000000 0.0298507), wk = 0.0025063 k( 6) = ( 0.0000000 0.0000000 0.0373134), wk = 0.0025063 k( 7) = ( 0.0000000 0.0000000 0.0447761), wk = 0.0025063 k( 8) = ( 0.0000000 0.0000000 0.0522388), wk = 0.0025063 k( 9) = ( 0.0000000 0.0000000 0.0597015), wk = 0.0025063 k( 10) = ( 0.0000000 0.0000000 0.0671642), wk = 0.0025063 k( 11) = ( 0.0000000 0.0000000 0.0746269), wk = 0.0025063 k( 12) = ( 0.0000000 0.0000000 0.0820896), wk = 0.0025063 k( 13) = ( 0.0000000 0.0000000 0.0895522), wk = 0.0025063 k( 14) = ( 0.0000000 0.0000000 0.0970149), wk = 0.0025063 k( 15) = ( 0.0000000 0.0000000 0.1044776), wk = 0.0025063 k( 16) = ( 0.0000000 0.0000000 0.1119403), wk = 0.0025063 k( 17) = ( 0.0000000 0.0000000 0.1194030), wk = 0.0025063 k( 18) = ( 0.0000000 0.0000000 0.1268657), wk = 0.0025063 k( 19) = ( 0.0000000 0.0000000 0.1343284), wk = 0.0025063 k( 20) = ( 0.0000000 0.0000000 0.1417910), wk = 0.0025063 k( 21) = ( 0.0000000 0.0000000 0.1492537), wk = 0.0025063 k( 22) = ( 0.0000000 0.0000000 0.1567164), wk = 0.0025063 k( 23) = ( 0.0000000 0.0000000 0.1641791), wk = 0.0025063 k( 24) = ( 0.0000000 0.0000000 0.1716418), wk = 0.0025063 k( 25) = ( 0.0000000 0.0000000 0.1791045), wk = 0.0025063 k( 26) = ( 0.0000000 0.0000000 0.1865672), wk = 0.0025063 k( 27) = ( 0.0000000 0.0000000 0.1940299), wk = 0.0025063 k( 28) = ( 0.0000000 0.0000000 0.2014925), wk = 0.0025063 k( 29) = ( 0.0000000 0.0000000 0.2089552), wk = 0.0025063 k( 30) = ( 0.0000000 0.0000000 0.2164179), wk = 0.0025063 k( 31) = ( 0.0000000 0.0000000 0.2238806), wk = 0.0025063 k( 32) = ( 0.0000000 0.0000000 0.2313433), wk = 0.0025063 k( 33) = ( 0.0000000 0.0000000 0.2388060), wk = 0.0025063 k( 34) = ( 0.0000000 0.0000000 0.2462687), wk = 0.0025063 k( 35) = ( 0.0000000 0.0000000 0.2537313), wk = 0.0025063 k( 36) = ( 0.0000000 0.0000000 0.2611940), wk = 0.0025063 k( 37) = ( 0.0000000 0.0000000 0.2686567), wk = 0.0025063 k( 38) = ( 0.0000000 0.0000000 0.2761194), wk = 0.0025063 k( 39) = ( 0.0000000 0.0000000 0.2835821), wk = 0.0025063 k( 40) = ( 0.0000000 0.0000000 0.2910448), wk = 0.0025063 k( 41) = ( 0.0000000 0.0000000 0.2985075), wk = 0.0025063 k( 42) = ( 0.0000000 0.0000000 0.3059701), wk = 0.0025063 k( 43) = ( 0.0000000 0.0000000 0.3134328), wk = 0.0025063 k( 44) = ( 0.0000000 0.0000000 0.3208955), wk = 0.0025063 k( 45) = ( 0.0000000 0.0000000 0.3283582), wk = 0.0025063 k( 46) = ( 0.0000000 0.0000000 0.3358209), wk = 0.0025063 k( 47) = ( 0.0000000 0.0000000 0.3432836), wk = 0.0025063 k( 48) = ( 0.0000000 0.0000000 0.3507463), wk = 0.0025063 k( 49) = ( 0.0000000 0.0000000 0.3582090), wk = 0.0025063 k( 50) = ( 0.0000000 0.0000000 0.3656716), wk = 0.0025063 k( 51) = ( 0.0000000 0.0000000 0.3731343), wk = 0.0025063 k( 52) = ( 0.0000000 0.0000000 0.3805970), wk = 0.0025063 k( 53) = ( 0.0000000 0.0000000 0.3880597), wk = 0.0025063 k( 54) = ( 0.0000000 0.0000000 0.3955224), wk = 0.0025063 k( 55) = ( 0.0000000 0.0000000 0.4029851), wk = 0.0025063 k( 56) = ( 0.0000000 0.0000000 0.4104478), wk = 0.0025063 k( 57) = ( 0.0000000 0.0000000 0.4179104), wk = 0.0025063 k( 58) = ( 0.0000000 0.0000000 0.4253731), wk = 0.0025063 k( 59) = ( 0.0000000 0.0000000 0.4328358), wk = 0.0025063 k( 60) = ( 0.0000000 0.0000000 0.4402985), wk = 0.0025063 k( 61) = ( 0.0000000 0.0000000 0.4477612), wk = 0.0025063 k( 62) = ( 0.0000000 0.0000000 0.4552239), wk = 0.0025063 k( 63) = ( 0.0000000 0.0000000 0.4626866), wk = 0.0025063 k( 64) = ( 0.0000000 0.0000000 0.4701493), wk = 0.0025063 k( 65) = ( 0.0000000 0.0000000 0.4776119), wk = 0.0025063 k( 66) = ( 0.0000000 0.0000000 0.4850746), wk = 0.0025063 k( 67) = ( 0.0000000 0.0000000 0.4925373), wk = 0.0025063 k( 68) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025063 k( 69) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025063 k( 70) = ( -0.0072311 0.0072311 0.5000000), wk = 0.0025063 k( 71) = ( -0.0144622 0.0144622 0.5000000), wk = 0.0025063 k( 72) = ( -0.0216933 0.0216933 0.5000000), wk = 0.0025063 k( 73) = ( -0.0289244 0.0289244 0.5000000), wk = 0.0025063 k( 74) = ( -0.0361555 0.0361555 0.5000000), wk = 0.0025063 k( 75) = ( -0.0361555 0.0361555 0.5000000), wk = 0.0025063 k( 76) = ( -0.0414265 0.0414265 0.4947290), wk = 0.0025063 k( 77) = ( -0.0466975 0.0466975 0.4894581), wk = 0.0025063 k( 78) = ( -0.0519684 0.0519684 0.4841871), wk = 0.0025063 k( 79) = ( -0.0572394 0.0572394 0.4789162), wk = 0.0025063 k( 80) = ( -0.0625103 0.0625103 0.4736452), wk = 0.0025063 k( 81) = ( -0.0677813 0.0677813 0.4683742), wk = 0.0025063 k( 82) = ( -0.0730522 0.0730523 0.4631033), wk = 0.0025063 k( 83) = ( -0.0783232 0.0783232 0.4578323), wk = 0.0025063 k( 84) = ( -0.0835942 0.0835942 0.4525614), wk = 0.0025063 k( 85) = ( -0.0888651 0.0888651 0.4472904), wk = 0.0025063 k( 86) = ( -0.0941361 0.0941361 0.4420194), wk = 0.0025063 k( 87) = ( -0.0994070 0.0994070 0.4367485), wk = 0.0025063 k( 88) = ( -0.1046780 0.1046780 0.4314775), wk = 0.0025063 k( 89) = ( -0.1099490 0.1099490 0.4262066), wk = 0.0025063 k( 90) = ( -0.1152199 0.1152199 0.4209356), wk = 0.0025063 k( 91) = ( -0.1204909 0.1204909 0.4156646), wk = 0.0025063 k( 92) = ( -0.1257619 0.1257619 0.4103937), wk = 0.0025063 k( 93) = ( -0.1310328 0.1310328 0.4051227), wk = 0.0025063 k( 94) = ( -0.1363038 0.1363038 0.3998518), wk = 0.0025063 k( 95) = ( -0.1415747 0.1415747 0.3945808), wk = 0.0025063 k( 96) = ( -0.1468457 0.1468457 0.3893098), wk = 0.0025063 k( 97) = ( -0.1521166 0.1521166 0.3840389), wk = 0.0025063 k( 98) = ( -0.1573876 0.1573876 0.3787679), wk = 0.0025063 k( 99) = ( -0.1626586 0.1626586 0.3734970), wk = 0.0025063 k( 100) = ( -0.1679295 0.1679295 0.3682260), wk = 0.0025063 k( 101) = ( -0.1732005 0.1732005 0.3629550), wk = 0.0025063 k( 102) = ( -0.1784715 0.1784715 0.3576841), wk = 0.0025063 k( 103) = ( -0.1837424 0.1837424 0.3524131), wk = 0.0025063 k( 104) = ( -0.1890134 0.1890134 0.3471422), wk = 0.0025063 k( 105) = ( -0.1942843 0.1942843 0.3418712), wk = 0.0025063 k( 106) = ( -0.1995553 0.1995553 0.3366002), wk = 0.0025063 k( 107) = ( -0.2048262 0.2048262 0.3313293), wk = 0.0025063 k( 108) = ( -0.2100972 0.2100972 0.3260583), wk = 0.0025063 k( 109) = ( -0.2153682 0.2153682 0.3207874), wk = 0.0025063 k( 110) = ( -0.2206391 0.2206391 0.3155164), wk = 0.0025063 k( 111) = ( -0.2259101 0.2259101 0.3102454), wk = 0.0025063 k( 112) = ( -0.2311810 0.2311810 0.3049745), wk = 0.0025063 k( 113) = ( -0.2364520 0.2364520 0.2997035), wk = 0.0025063 k( 114) = ( -0.2417230 0.2417230 0.2944326), wk = 0.0025063 k( 115) = ( -0.2469939 0.2469939 0.2891616), wk = 0.0025063 k( 116) = ( -0.2522649 0.2522649 0.2838906), wk = 0.0025063 k( 117) = ( -0.2575358 0.2575358 0.2786197), wk = 0.0025063 k( 118) = ( -0.2628068 0.2628068 0.2733487), wk = 0.0025063 k( 119) = ( -0.2680778 0.2680778 0.2680778), wk = 0.0025063 k( 120) = ( -0.2680778 0.2680778 0.2680778), wk = 0.0025063 k( 121) = ( -0.2628213 0.2628213 0.2628213), wk = 0.0025063 k( 122) = ( -0.2575649 0.2575649 0.2575649), wk = 0.0025063 k( 123) = ( -0.2523085 0.2523085 0.2523085), wk = 0.0025063 k( 124) = ( -0.2470521 0.2470521 0.2470521), wk = 0.0025063 k( 125) = ( -0.2417956 0.2417956 0.2417956), wk = 0.0025063 k( 126) = ( -0.2365392 0.2365392 0.2365392), wk = 0.0025063 k( 127) = ( -0.2312828 0.2312828 0.2312828), wk = 0.0025063 k( 128) = ( -0.2260263 0.2260264 0.2260264), wk = 0.0025063 k( 129) = ( -0.2207699 0.2207699 0.2207699), wk = 0.0025063 k( 130) = ( -0.2155135 0.2155135 0.2155135), wk = 0.0025063 k( 131) = ( -0.2102571 0.2102571 0.2102571), wk = 0.0025063 k( 132) = ( -0.2050006 0.2050006 0.2050006), wk = 0.0025063 k( 133) = ( -0.1997442 0.1997442 0.1997442), wk = 0.0025063 k( 134) = ( -0.1944878 0.1944878 0.1944878), wk = 0.0025063 k( 135) = ( -0.1892314 0.1892314 0.1892314), wk = 0.0025063 k( 136) = ( -0.1839749 0.1839749 0.1839749), wk = 0.0025063 k( 137) = ( -0.1787185 0.1787185 0.1787185), wk = 0.0025063 k( 138) = ( -0.1734621 0.1734621 0.1734621), wk = 0.0025063 k( 139) = ( -0.1682057 0.1682057 0.1682057), wk = 0.0025063 k( 140) = ( -0.1629492 0.1629492 0.1629492), wk = 0.0025063 k( 141) = ( -0.1576928 0.1576928 0.1576928), wk = 0.0025063 k( 142) = ( -0.1524364 0.1524364 0.1524364), wk = 0.0025063 k( 143) = ( -0.1471800 0.1471799 0.1471800), wk = 0.0025063 k( 144) = ( -0.1419235 0.1419235 0.1419235), wk = 0.0025063 k( 145) = ( -0.1366671 0.1366671 0.1366671), wk = 0.0025063 k( 146) = ( -0.1314107 0.1314107 0.1314107), wk = 0.0025063 k( 147) = ( -0.1261542 0.1261542 0.1261542), wk = 0.0025063 k( 148) = ( -0.1208978 0.1208978 0.1208978), wk = 0.0025063 k( 149) = ( -0.1156414 0.1156414 0.1156414), wk = 0.0025063 k( 150) = ( -0.1103850 0.1103850 0.1103850), wk = 0.0025063 k( 151) = ( -0.1051285 0.1051285 0.1051285), wk = 0.0025063 k( 152) = ( -0.0998721 0.0998721 0.0998721), wk = 0.0025063 k( 153) = ( -0.0946157 0.0946157 0.0946157), wk = 0.0025063 k( 154) = ( -0.0893593 0.0893593 0.0893593), wk = 0.0025063 k( 155) = ( -0.0841028 0.0841028 0.0841028), wk = 0.0025063 k( 156) = ( -0.0788464 0.0788464 0.0788464), wk = 0.0025063 k( 157) = ( -0.0735900 0.0735900 0.0735900), wk = 0.0025063 k( 158) = ( -0.0683336 0.0683336 0.0683336), wk = 0.0025063 k( 159) = ( -0.0630771 0.0630771 0.0630771), wk = 0.0025063 k( 160) = ( -0.0578207 0.0578207 0.0578207), wk = 0.0025063 k( 161) = ( -0.0525643 0.0525643 0.0525643), wk = 0.0025063 k( 162) = ( -0.0473078 0.0473078 0.0473078), wk = 0.0025063 k( 163) = ( -0.0420514 0.0420514 0.0420514), wk = 0.0025063 k( 164) = ( -0.0367950 0.0367950 0.0367950), wk = 0.0025063 k( 165) = ( -0.0315386 0.0315386 0.0315386), wk = 0.0025063 k( 166) = ( -0.0262821 0.0262821 0.0262821), wk = 0.0025063 k( 167) = ( -0.0210257 0.0210257 0.0210257), wk = 0.0025063 k( 168) = ( -0.0157693 0.0157693 0.0157693), wk = 0.0025063 k( 169) = ( -0.0105129 0.0105129 0.0105129), wk = 0.0025063 k( 170) = ( -0.0052564 0.0052564 0.0052564), wk = 0.0025063 k( 171) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025063 k( 172) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025063 k( 173) = ( 0.0192308 0.0192308 -0.0192308), wk = 0.0025063 k( 174) = ( 0.0384615 0.0384615 -0.0384615), wk = 0.0025063 k( 175) = ( 0.0576923 0.0576923 -0.0576923), wk = 0.0025063 k( 176) = ( 0.0769231 0.0769231 -0.0769231), wk = 0.0025063 k( 177) = ( 0.0961538 0.0961538 -0.0961538), wk = 0.0025063 k( 178) = ( 0.1153846 0.1153846 -0.1153846), wk = 0.0025063 k( 179) = ( 0.1346154 0.1346154 -0.1346154), wk = 0.0025063 k( 180) = ( 0.1538461 0.1538461 -0.1538461), wk = 0.0025063 k( 181) = ( 0.1730769 0.1730769 -0.1730769), wk = 0.0025063 k( 182) = ( 0.1923077 0.1923077 -0.1923077), wk = 0.0025063 k( 183) = ( 0.2115385 0.2115385 -0.2115385), wk = 0.0025063 k( 184) = ( 0.2307692 0.2307692 -0.2307692), wk = 0.0025063 k( 185) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0025063 k( 186) = ( 0.2692308 0.2692308 -0.2692308), wk = 0.0025063 k( 187) = ( 0.2884615 0.2884615 -0.2884615), wk = 0.0025063 k( 188) = ( 0.3076923 0.3076923 -0.3076923), wk = 0.0025063 k( 189) = ( 0.3269231 0.3269231 -0.3269231), wk = 0.0025063 k( 190) = ( 0.3461538 0.3461538 -0.3461538), wk = 0.0025063 k( 191) = ( 0.3653846 0.3653846 -0.3653846), wk = 0.0025063 k( 192) = ( 0.3846154 0.3846154 -0.3846154), wk = 0.0025063 k( 193) = ( 0.4038462 0.4038462 -0.4038462), wk = 0.0025063 k( 194) = ( 0.4230769 0.4230769 -0.4230769), wk = 0.0025063 k( 195) = ( 0.4423077 0.4423077 -0.4423077), wk = 0.0025063 k( 196) = ( 0.4615385 0.4615385 -0.4615385), wk = 0.0025063 k( 197) = ( 0.4807692 0.4807692 -0.4807692), wk = 0.0025063 k( 198) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0025063 k( 199) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0025063 k( 200) = ( 0.4947290 0.5052710 -0.4947290), wk = 0.0025063 k( 201) = ( 0.4894581 0.5105419 -0.4894581), wk = 0.0025063 k( 202) = ( 0.4841871 0.5158129 -0.4841871), wk = 0.0025063 k( 203) = ( 0.4789162 0.5210838 -0.4789162), wk = 0.0025063 k( 204) = ( 0.4736452 0.5263548 -0.4736452), wk = 0.0025063 k( 205) = ( 0.4683742 0.5316258 -0.4683742), wk = 0.0025063 k( 206) = ( 0.4631033 0.5368967 -0.4631033), wk = 0.0025063 k( 207) = ( 0.4578323 0.5421677 -0.4578323), wk = 0.0025063 k( 208) = ( 0.4525614 0.5474386 -0.4525614), wk = 0.0025063 k( 209) = ( 0.4472904 0.5527096 -0.4472904), wk = 0.0025063 k( 210) = ( 0.4420194 0.5579806 -0.4420194), wk = 0.0025063 k( 211) = ( 0.4367485 0.5632515 -0.4367485), wk = 0.0025063 k( 212) = ( 0.4314775 0.5685225 -0.4314775), wk = 0.0025063 k( 213) = ( 0.4262066 0.5737934 -0.4262066), wk = 0.0025063 k( 214) = ( 0.4209356 0.5790644 -0.4209356), wk = 0.0025063 k( 215) = ( 0.4156646 0.5843354 -0.4156646), wk = 0.0025063 k( 216) = ( 0.4103937 0.5896063 -0.4103937), wk = 0.0025063 k( 217) = ( 0.4051227 0.5948773 -0.4051227), wk = 0.0025063 k( 218) = ( 0.3998518 0.6001482 -0.3998518), wk = 0.0025063 k( 219) = ( 0.3945808 0.6054192 -0.3945808), wk = 0.0025063 k( 220) = ( 0.3893098 0.6106902 -0.3893098), wk = 0.0025063 k( 221) = ( 0.3840389 0.6159611 -0.3840389), wk = 0.0025063 k( 222) = ( 0.3787679 0.6212321 -0.3787679), wk = 0.0025063 k( 223) = ( 0.3734970 0.6265030 -0.3734970), wk = 0.0025063 k( 224) = ( 0.3682260 0.6317740 -0.3682260), wk = 0.0025063 k( 225) = ( 0.3629550 0.6370450 -0.3629550), wk = 0.0025063 k( 226) = ( 0.3576841 0.6423159 -0.3576841), wk = 0.0025063 k( 227) = ( 0.3524131 0.6475869 -0.3524131), wk = 0.0025063 k( 228) = ( 0.3471422 0.6528578 -0.3471422), wk = 0.0025063 k( 229) = ( 0.3418712 0.6581288 -0.3418712), wk = 0.0025063 k( 230) = ( 0.3366002 0.6633998 -0.3366002), wk = 0.0025063 k( 231) = ( 0.3313293 0.6686707 -0.3313293), wk = 0.0025063 k( 232) = ( 0.3260583 0.6739417 -0.3260583), wk = 0.0025063 k( 233) = ( 0.3207874 0.6792126 -0.3207874), wk = 0.0025063 k( 234) = ( 0.3155164 0.6844836 -0.3155164), wk = 0.0025063 k( 235) = ( 0.3102454 0.6897546 -0.3102454), wk = 0.0025063 k( 236) = ( 0.3049745 0.6950255 -0.3049745), wk = 0.0025063 k( 237) = ( 0.2997035 0.7002965 -0.2997035), wk = 0.0025063 k( 238) = ( 0.2944326 0.7055674 -0.2944326), wk = 0.0025063 k( 239) = ( 0.2891616 0.7108384 -0.2891616), wk = 0.0025063 k( 240) = ( 0.2838906 0.7161094 -0.2838906), wk = 0.0025063 k( 241) = ( 0.2786197 0.7213803 -0.2786197), wk = 0.0025063 k( 242) = ( 0.2733487 0.7266513 -0.2733487), wk = 0.0025063 k( 243) = ( 0.2680778 0.7319222 -0.2680778), wk = 0.0025063 k( 244) = ( 0.2680778 0.7319222 -0.2680778), wk = 0.0025063 k( 245) = ( 0.2489293 0.7153564 -0.2489293), wk = 0.0025063 k( 246) = ( 0.2297809 0.6987905 -0.2297809), wk = 0.0025063 k( 247) = ( 0.2106325 0.6822246 -0.2106325), wk = 0.0025063 k( 248) = ( 0.1914841 0.6656587 -0.1914841), wk = 0.0025063 k( 249) = ( 0.1723357 0.6490929 -0.1723357), wk = 0.0025063 k( 250) = ( 0.1531873 0.6325270 -0.1531873), wk = 0.0025063 k( 251) = ( 0.1340389 0.6159611 -0.1340389), wk = 0.0025063 k( 252) = ( 0.1148905 0.5993952 -0.1148905), wk = 0.0025063 k( 253) = ( 0.0957421 0.5828294 -0.0957421), wk = 0.0025063 k( 254) = ( 0.0765936 0.5662635 -0.0765936), wk = 0.0025063 k( 255) = ( 0.0574452 0.5496976 -0.0574452), wk = 0.0025063 k( 256) = ( 0.0382968 0.5331318 -0.0382968), wk = 0.0025063 k( 257) = ( 0.0191484 0.5165659 -0.0191484), wk = 0.0025063 k( 258) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0025063 k( 259) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0025063 k( 260) = ( 0.0052083 0.4947917 0.0052083), wk = 0.0025063 k( 261) = ( 0.0104167 0.4895833 0.0104167), wk = 0.0025063 k( 262) = ( 0.0156250 0.4843750 0.0156250), wk = 0.0025063 k( 263) = ( 0.0208333 0.4791667 0.0208333), wk = 0.0025063 k( 264) = ( 0.0260417 0.4739583 0.0260417), wk = 0.0025063 k( 265) = ( 0.0312500 0.4687500 0.0312500), wk = 0.0025063 k( 266) = ( 0.0364583 0.4635417 0.0364583), wk = 0.0025063 k( 267) = ( 0.0416667 0.4583333 0.0416667), wk = 0.0025063 k( 268) = ( 0.0468750 0.4531250 0.0468750), wk = 0.0025063 k( 269) = ( 0.0520833 0.4479167 0.0520833), wk = 0.0025063 k( 270) = ( 0.0572917 0.4427083 0.0572917), wk = 0.0025063 k( 271) = ( 0.0625000 0.4375000 0.0625000), wk = 0.0025063 k( 272) = ( 0.0677083 0.4322917 0.0677083), wk = 0.0025063 k( 273) = ( 0.0729167 0.4270833 0.0729167), wk = 0.0025063 k( 274) = ( 0.0781250 0.4218750 0.0781250), wk = 0.0025063 k( 275) = ( 0.0833333 0.4166667 0.0833333), wk = 0.0025063 k( 276) = ( 0.0885417 0.4114583 0.0885417), wk = 0.0025063 k( 277) = ( 0.0937500 0.4062500 0.0937500), wk = 0.0025063 k( 278) = ( 0.0989583 0.4010417 0.0989583), wk = 0.0025063 k( 279) = ( 0.1041667 0.3958333 0.1041667), wk = 0.0025063 k( 280) = ( 0.1093750 0.3906250 0.1093750), wk = 0.0025063 k( 281) = ( 0.1145833 0.3854167 0.1145833), wk = 0.0025063 k( 282) = ( 0.1197917 0.3802083 0.1197917), wk = 0.0025063 k( 283) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0025063 k( 284) = ( 0.1302083 0.3697917 0.1302083), wk = 0.0025063 k( 285) = ( 0.1354167 0.3645833 0.1354167), wk = 0.0025063 k( 286) = ( 0.1406250 0.3593750 0.1406250), wk = 0.0025063 k( 287) = ( 0.1458333 0.3541667 0.1458333), wk = 0.0025063 k( 288) = ( 0.1510417 0.3489583 0.1510417), wk = 0.0025063 k( 289) = ( 0.1562500 0.3437500 0.1562500), wk = 0.0025063 k( 290) = ( 0.1614583 0.3385417 0.1614583), wk = 0.0025063 k( 291) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0025063 k( 292) = ( 0.1718750 0.3281250 0.1718750), wk = 0.0025063 k( 293) = ( 0.1770833 0.3229167 0.1770833), wk = 0.0025063 k( 294) = ( 0.1822917 0.3177083 0.1822917), wk = 0.0025063 k( 295) = ( 0.1875000 0.3125000 0.1875000), wk = 0.0025063 k( 296) = ( 0.1927083 0.3072917 0.1927083), wk = 0.0025063 k( 297) = ( 0.1979167 0.3020833 0.1979167), wk = 0.0025063 k( 298) = ( 0.2031250 0.2968750 0.2031250), wk = 0.0025063 k( 299) = ( 0.2083333 0.2916667 0.2083333), wk = 0.0025063 k( 300) = ( 0.2135417 0.2864583 0.2135417), wk = 0.0025063 k( 301) = ( 0.2187500 0.2812500 0.2187500), wk = 0.0025063 k( 302) = ( 0.2239583 0.2760417 0.2239583), wk = 0.0025063 k( 303) = ( 0.2291667 0.2708333 0.2291667), wk = 0.0025063 k( 304) = ( 0.2343750 0.2656250 0.2343750), wk = 0.0025063 k( 305) = ( 0.2395833 0.2604167 0.2395833), wk = 0.0025063 k( 306) = ( 0.2447917 0.2552083 0.2447917), wk = 0.0025063 k( 307) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0025063 k( 308) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0025063 k( 309) = ( 0.2678571 0.2678571 0.2295603), wk = 0.0025063 k( 310) = ( 0.2857143 0.2857143 0.2091206), wk = 0.0025063 k( 311) = ( 0.3035714 0.3035714 0.1886810), wk = 0.0025063 k( 312) = ( 0.3214286 0.3214286 0.1682413), wk = 0.0025063 k( 313) = ( 0.3392857 0.3392857 0.1478016), wk = 0.0025063 k( 314) = ( 0.3571429 0.3571429 0.1273619), wk = 0.0025063 k( 315) = ( 0.3750000 0.3750000 0.1069222), wk = 0.0025063 k( 316) = ( 0.3928571 0.3928571 0.0864825), wk = 0.0025063 k( 317) = ( 0.4107143 0.4107143 0.0660429), wk = 0.0025063 k( 318) = ( 0.4285714 0.4285714 0.0456032), wk = 0.0025063 k( 319) = ( 0.4464286 0.4464286 0.0251635), wk = 0.0025063 k( 320) = ( 0.4642857 0.4642857 0.0047238), wk = 0.0025063 k( 321) = ( 0.4821429 0.4821429 -0.0157158), wk = 0.0025063 k( 322) = ( 0.5000000 0.5000000 -0.0361555), wk = 0.0025063 k( 323) = ( 0.5000000 0.5000000 -0.0361555), wk = 0.0025063 k( 324) = ( 0.5000000 0.5000000 -0.0436369), wk = 0.0025063 k( 325) = ( 0.5000000 0.5000000 -0.0511182), wk = 0.0025063 k( 326) = ( 0.5000000 0.5000000 -0.0585996), wk = 0.0025063 k( 327) = ( 0.5000000 0.5000000 -0.0660810), wk = 0.0025063 k( 328) = ( 0.5000000 0.5000000 -0.0735623), wk = 0.0025063 k( 329) = ( 0.5000000 0.5000000 -0.0810437), wk = 0.0025063 k( 330) = ( 0.5000000 0.5000000 -0.0885251), wk = 0.0025063 k( 331) = ( 0.5000000 0.5000000 -0.0960064), wk = 0.0025063 k( 332) = ( 0.5000000 0.5000000 -0.1034878), wk = 0.0025063 k( 333) = ( 0.5000000 0.5000000 -0.1109692), wk = 0.0025063 k( 334) = ( 0.5000000 0.5000000 -0.1184505), wk = 0.0025063 k( 335) = ( 0.5000000 0.5000000 -0.1259319), wk = 0.0025063 k( 336) = ( 0.5000000 0.5000000 -0.1334132), wk = 0.0025063 k( 337) = ( 0.5000000 0.5000000 -0.1408946), wk = 0.0025063 k( 338) = ( 0.5000000 0.5000000 -0.1483760), wk = 0.0025063 k( 339) = ( 0.5000000 0.5000000 -0.1558573), wk = 0.0025063 k( 340) = ( 0.5000000 0.5000000 -0.1633387), wk = 0.0025063 k( 341) = ( 0.5000000 0.5000000 -0.1708200), wk = 0.0025063 k( 342) = ( 0.5000000 0.5000000 -0.1783014), wk = 0.0025063 k( 343) = ( 0.5000000 0.5000000 -0.1857828), wk = 0.0025063 k( 344) = ( 0.5000000 0.5000000 -0.1932641), wk = 0.0025063 k( 345) = ( 0.5000000 0.5000000 -0.2007455), wk = 0.0025063 k( 346) = ( 0.5000000 0.5000000 -0.2082269), wk = 0.0025063 k( 347) = ( 0.5000000 0.5000000 -0.2157082), wk = 0.0025063 k( 348) = ( 0.5000000 0.5000000 -0.2231896), wk = 0.0025063 k( 349) = ( 0.5000000 0.5000000 -0.2306709), wk = 0.0025063 k( 350) = ( 0.5000000 0.5000000 -0.2381523), wk = 0.0025063 k( 351) = ( 0.5000000 0.5000000 -0.2456337), wk = 0.0025063 k( 352) = ( 0.5000000 0.5000000 -0.2531150), wk = 0.0025063 k( 353) = ( 0.5000000 0.5000000 -0.2605964), wk = 0.0025063 k( 354) = ( 0.5000000 0.5000000 -0.2680778), wk = 0.0025063 k( 355) = ( 0.5000000 0.5000000 -0.2755591), wk = 0.0025063 k( 356) = ( 0.5000000 0.5000000 -0.2830405), wk = 0.0025063 k( 357) = ( 0.5000000 0.5000000 -0.2905219), wk = 0.0025063 k( 358) = ( 0.5000000 0.5000000 -0.2980032), wk = 0.0025063 k( 359) = ( 0.5000000 0.5000000 -0.3054846), wk = 0.0025063 k( 360) = ( 0.5000000 0.5000000 -0.3129659), wk = 0.0025063 k( 361) = ( 0.5000000 0.5000000 -0.3204473), wk = 0.0025063 k( 362) = ( 0.5000000 0.5000000 -0.3279287), wk = 0.0025063 k( 363) = ( 0.5000000 0.5000000 -0.3354100), wk = 0.0025063 k( 364) = ( 0.5000000 0.5000000 -0.3428914), wk = 0.0025063 k( 365) = ( 0.5000000 0.5000000 -0.3503728), wk = 0.0025063 k( 366) = ( 0.5000000 0.5000000 -0.3578541), wk = 0.0025063 k( 367) = ( 0.5000000 0.5000000 -0.3653355), wk = 0.0025063 k( 368) = ( 0.5000000 0.5000000 -0.3728168), wk = 0.0025063 k( 369) = ( 0.5000000 0.5000000 -0.3802982), wk = 0.0025063 k( 370) = ( 0.5000000 0.5000000 -0.3877796), wk = 0.0025063 k( 371) = ( 0.5000000 0.5000000 -0.3952609), wk = 0.0025063 k( 372) = ( 0.5000000 0.5000000 -0.4027423), wk = 0.0025063 k( 373) = ( 0.5000000 0.5000000 -0.4102236), wk = 0.0025063 k( 374) = ( 0.5000000 0.5000000 -0.4177050), wk = 0.0025063 k( 375) = ( 0.5000000 0.5000000 -0.4251864), wk = 0.0025063 k( 376) = ( 0.5000000 0.5000000 -0.4326677), wk = 0.0025063 k( 377) = ( 0.5000000 0.5000000 -0.4401491), wk = 0.0025063 k( 378) = ( 0.5000000 0.5000000 -0.4476305), wk = 0.0025063 k( 379) = ( 0.5000000 0.5000000 -0.4551118), wk = 0.0025063 k( 380) = ( 0.5000000 0.5000000 -0.4625932), wk = 0.0025063 k( 381) = ( 0.5000000 0.5000000 -0.4700745), wk = 0.0025063 k( 382) = ( 0.5000000 0.5000000 -0.4775559), wk = 0.0025063 k( 383) = ( 0.5000000 0.5000000 -0.4850373), wk = 0.0025063 k( 384) = ( 0.5000000 0.5000000 -0.4925186), wk = 0.0025063 k( 385) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0025063 k( 386) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025063 k( 387) = ( 0.0192308 0.0192308 0.4807692), wk = 0.0025063 k( 388) = ( 0.0384615 0.0384615 0.4615385), wk = 0.0025063 k( 389) = ( 0.0576923 0.0576923 0.4423077), wk = 0.0025063 k( 390) = ( 0.0769231 0.0769231 0.4230769), wk = 0.0025063 k( 391) = ( 0.0961538 0.0961538 0.4038462), wk = 0.0025063 k( 392) = ( 0.1153846 0.1153846 0.3846154), wk = 0.0025063 k( 393) = ( 0.1346154 0.1346154 0.3653846), wk = 0.0025063 k( 394) = ( 0.1538461 0.1538461 0.3461539), wk = 0.0025063 k( 395) = ( 0.1730769 0.1730769 0.3269231), wk = 0.0025063 k( 396) = ( 0.1923077 0.1923077 0.3076923), wk = 0.0025063 k( 397) = ( 0.2115385 0.2115385 0.2884615), wk = 0.0025063 k( 398) = ( 0.2307692 0.2307692 0.2692308), wk = 0.0025063 k( 399) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0025063 Dense grid: 45011 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 318, 26) NL pseudopotentials 0.30 Mb ( 159, 124) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.01 Mb ( 1251) G-vector shells 0.00 Mb ( 552) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.50 Mb ( 318, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.10 Mb ( 124, 2, 26) The potential is recalculated from file : ./Cs.save/charge-density.dat Starting wfc are 20 randomized atomic wfcs + 6 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.8 secs Computing kpt #: 2 total cpu time spent up to now is 3.2 secs Computing kpt #: 3 total cpu time spent up to now is 3.6 secs Computing kpt #: 4 total cpu time spent up to now is 4.1 secs Computing kpt #: 5 total cpu time spent up to now is 4.5 secs Computing kpt #: 6 total cpu time spent up to now is 4.9 secs Computing kpt #: 7 total cpu time spent up to now is 5.4 secs Computing kpt #: 8 total cpu time spent up to now is 5.8 secs Computing kpt #: 9 total cpu time spent up to now is 6.2 secs Computing kpt #: 10 total cpu time spent up to now is 6.7 secs Computing kpt #: 11 total cpu time spent up to now is 7.1 secs Computing kpt #: 12 total cpu time spent up to now is 7.5 secs Computing kpt #: 13 total cpu time spent up to now is 8.0 secs Computing kpt #: 14 total cpu time spent up to now is 8.4 secs Computing kpt #: 15 total cpu time spent up to now is 8.8 secs Computing kpt #: 16 total cpu time spent up to now is 9.3 secs Computing kpt #: 17 total cpu time spent up to now is 9.7 secs Computing kpt #: 18 total cpu time spent up to now is 10.2 secs Computing kpt #: 19 total cpu time spent up to now is 10.7 secs Computing kpt #: 20 total cpu time spent up to now is 11.2 secs Computing kpt #: 21 total cpu time spent up to now is 11.7 secs Computing kpt #: 22 total cpu time spent up to now is 12.2 secs Computing kpt #: 23 total cpu time spent up to now is 12.8 secs Computing kpt #: 24 total cpu time spent up to now is 13.3 secs Computing kpt #: 25 total cpu time spent up to now is 13.8 secs Computing kpt #: 26 total cpu time spent up to now is 14.4 secs Computing kpt #: 27 total cpu time spent up to now is 14.9 secs Computing kpt #: 28 total cpu time spent up to now is 15.4 secs Computing kpt #: 29 total cpu time spent up to now is 15.9 secs Computing kpt #: 30 total cpu time spent up to now is 16.5 secs Computing kpt #: 31 total cpu time spent up to now is 17.1 secs Computing kpt #: 32 total cpu time spent up to now is 17.8 secs Computing kpt #: 33 total cpu time spent up to now is 18.5 secs Computing kpt #: 34 total cpu time spent up to now is 19.2 secs Computing kpt #: 35 total cpu time spent up to now is 19.8 secs Computing kpt #: 36 total cpu time spent up to now is 20.4 secs Computing kpt #: 37 total cpu time spent up to now is 21.0 secs Computing kpt #: 38 total cpu time spent up to now is 21.5 secs Computing kpt #: 39 total cpu time spent up to now is 22.1 secs Computing kpt #: 40 total cpu time spent up to now is 22.7 secs Computing kpt #: 41 total cpu time spent up to now is 23.2 secs Computing kpt #: 42 total cpu time spent up to now is 23.8 secs Computing kpt #: 43 total cpu time spent up to now is 24.4 secs Computing kpt #: 44 total cpu time spent up to now is 24.9 secs Computing kpt #: 45 total cpu time spent up to now is 25.4 secs Computing kpt #: 46 total cpu time spent up to now is 26.0 secs Computing kpt #: 47 total cpu time spent up to now is 26.5 secs Computing kpt #: 48 total cpu time spent up to now is 27.1 secs Computing kpt #: 49 total cpu time spent up to now is 27.6 secs Computing kpt #: 50 total cpu time spent up to now is 28.2 secs Computing kpt #: 51 total cpu time spent up to now is 28.7 secs Computing kpt #: 52 total cpu time spent up to now is 29.2 secs Computing kpt #: 53 total cpu time spent up to now is 29.8 secs Computing kpt #: 54 total cpu time spent up to now is 30.3 secs Computing kpt #: 55 total cpu time spent up to now is 30.9 secs Computing kpt #: 56 total cpu time spent up to now is 31.4 secs Computing kpt #: 57 total cpu time spent up to now is 32.0 secs Computing kpt #: 58 total cpu time spent up to now is 32.6 secs Computing kpt #: 59 total cpu time spent up to now is 33.1 secs Computing kpt #: 60 total cpu time spent up to now is 33.7 secs Computing kpt #: 61 total cpu time spent up to now is 34.2 secs Computing kpt #: 62 total cpu time spent up to now is 34.9 secs Computing kpt #: 63 total cpu time spent up to now is 35.4 secs Computing kpt #: 64 total cpu time spent up to now is 36.0 secs Computing kpt #: 65 total cpu time spent up to now is 36.6 secs Computing kpt #: 66 total cpu time spent up to now is 37.2 secs Computing kpt #: 67 total cpu time spent up to now is 38.0 secs Computing kpt #: 68 total cpu time spent up to now is 38.6 secs Computing kpt #: 69 total cpu time spent up to now is 39.1 secs Computing kpt #: 70 total cpu time spent up to now is 39.8 secs Computing kpt #: 71 total cpu time spent up to now is 40.5 secs Computing kpt #: 72 total cpu time spent up to now is 41.1 secs Computing kpt #: 73 total cpu time spent up to now is 41.7 secs Computing kpt #: 74 total cpu time spent up to now is 42.3 secs Computing kpt #: 75 total cpu time spent up to now is 42.8 secs Computing kpt #: 76 total cpu time spent up to now is 43.4 secs Computing kpt #: 77 total cpu time spent up to now is 44.0 secs Computing kpt #: 78 total cpu time spent up to now is 44.6 secs Computing kpt #: 79 total cpu time spent up to now is 45.1 secs Computing kpt #: 80 total cpu time spent up to now is 45.7 secs Computing kpt #: 81 total cpu time spent up to now is 46.3 secs Computing kpt #: 82 total cpu time spent up to now is 46.9 secs Computing kpt #: 83 total cpu time spent up to now is 47.4 secs Computing kpt #: 84 total cpu time spent up to now is 48.0 secs Computing kpt #: 85 total cpu time spent up to now is 48.6 secs Computing kpt #: 86 total cpu time spent up to now is 49.2 secs Computing kpt #: 87 total cpu time spent up to now is 49.8 secs Computing kpt #: 88 total cpu time spent up to now is 50.3 secs Computing kpt #: 89 total cpu time spent up to now is 50.9 secs Computing kpt #: 90 total cpu time spent up to now is 51.5 secs Computing kpt #: 91 total cpu time spent up to now is 52.0 secs Computing kpt #: 92 total cpu time spent up to now is 52.6 secs Computing kpt #: 93 total cpu time spent up to now is 53.2 secs Computing kpt #: 94 total cpu time spent up to now is 53.8 secs Computing kpt #: 95 total cpu time spent up to now is 54.4 secs Computing kpt #: 96 total cpu time spent up to now is 55.0 secs Computing kpt #: 97 total cpu time spent up to now is 55.6 secs Computing kpt #: 98 total cpu time spent up to now is 56.2 secs Computing kpt #: 99 total cpu time spent up to now is 56.9 secs Computing kpt #: 100 total cpu time spent up to now is 57.6 secs Computing kpt #: 101 total cpu time spent up to now is 58.3 secs Computing kpt #: 102 total cpu time spent up to now is 59.1 secs Computing kpt #: 103 total cpu time spent up to now is 59.7 secs Computing kpt #: 104 total cpu time spent up to now is 60.2 secs Computing kpt #: 105 total cpu time spent up to now is 60.8 secs Computing kpt #: 106 total cpu time spent up to now is 61.4 secs Computing kpt #: 107 total cpu time spent up to now is 62.0 secs Computing kpt #: 108 total cpu time spent up to now is 62.6 secs Computing kpt #: 109 total cpu time spent up to now is 63.3 secs Computing kpt #: 110 total cpu time spent up to now is 64.0 secs Computing kpt #: 111 total cpu time spent up to now is 64.6 secs Computing kpt #: 112 total cpu time spent up to now is 65.2 secs Computing kpt #: 113 total cpu time spent up to now is 65.8 secs Computing kpt #: 114 total cpu time spent up to now is 66.4 secs Computing kpt #: 115 total cpu time spent up to now is 66.9 secs Computing kpt #: 116 total cpu time spent up to now is 67.5 secs Computing kpt #: 117 total cpu time spent up to now is 68.0 secs Computing kpt #: 118 total cpu time spent up to now is 68.5 secs Computing kpt #: 119 total cpu time spent up to now is 69.0 secs Computing kpt #: 120 total cpu time spent up to now is 69.5 secs Computing kpt #: 121 total cpu time spent up to now is 70.1 secs Computing kpt #: 122 total cpu time spent up to now is 70.6 secs Computing kpt #: 123 total cpu time spent up to now is 71.1 secs Computing kpt #: 124 total cpu time spent up to now is 71.6 secs Computing kpt #: 125 total cpu time spent up to now is 72.1 secs Computing kpt #: 126 total cpu time spent up to now is 72.6 secs Computing kpt #: 127 total cpu time spent up to now is 73.1 secs Computing kpt #: 128 total cpu time spent up to now is 73.6 secs Computing kpt #: 129 total cpu time spent up to now is 74.1 secs Computing kpt #: 130 total cpu time spent up to now is 74.6 secs Computing kpt #: 131 total cpu time spent up to now is 75.0 secs Computing kpt #: 132 total cpu time spent up to now is 75.5 secs Computing kpt #: 133 total cpu time spent up to now is 75.9 secs Computing kpt #: 134 total cpu time spent up to now is 76.4 secs Computing kpt #: 135 total cpu time spent up to now is 76.8 secs Computing kpt #: 136 total cpu time spent up to now is 77.3 secs Computing kpt #: 137 total cpu time spent up to now is 77.7 secs Computing kpt #: 138 total cpu time spent up to now is 78.1 secs Computing kpt #: 139 total cpu time spent up to now is 78.6 secs Computing kpt #: 140 total cpu time spent up to now is 79.0 secs Computing kpt #: 141 total cpu time spent up to now is 79.5 secs Computing kpt #: 142 total cpu time spent up to now is 80.4 secs Computing kpt #: 143 total cpu time spent up to now is 80.9 secs Computing kpt #: 144 total cpu time spent up to now is 81.3 secs Computing kpt #: 145 total cpu time spent up to now is 81.7 secs Computing kpt #: 146 total cpu time spent up to now is 82.2 secs Computing kpt #: 147 total cpu time spent up to now is 82.6 secs Computing kpt #: 148 total cpu time spent up to now is 83.1 secs Computing kpt #: 149 total cpu time spent up to now is 83.5 secs Computing kpt #: 150 total cpu time spent up to now is 84.0 secs Computing kpt #: 151 total cpu time spent up to now is 84.4 secs Computing kpt #: 152 total cpu time spent up to now is 84.9 secs Computing kpt #: 153 total cpu time spent up to now is 85.3 secs Computing kpt #: 154 total cpu time spent up to now is 85.8 secs Computing kpt #: 155 total cpu time spent up to now is 86.2 secs Computing kpt #: 156 total cpu time spent up to now is 86.7 secs Computing kpt #: 157 total cpu time spent up to now is 87.1 secs Computing kpt #: 158 total cpu time spent up to now is 87.6 secs Computing kpt #: 159 total cpu time spent up to now is 88.0 secs Computing kpt #: 160 total cpu time spent up to now is 88.5 secs Computing kpt #: 161 total cpu time spent up to now is 88.9 secs Computing kpt #: 162 total cpu time spent up to now is 89.4 secs Computing kpt #: 163 total cpu time spent up to now is 89.8 secs Computing kpt #: 164 total cpu time spent up to now is 90.3 secs Computing kpt #: 165 total cpu time spent up to now is 90.7 secs Computing kpt #: 166 total cpu time spent up to now is 91.1 secs Computing kpt #: 167 total cpu time spent up to now is 91.6 secs Computing kpt #: 168 total cpu time spent up to now is 92.0 secs Computing kpt #: 169 total cpu time spent up to now is 92.4 secs Computing kpt #: 170 total cpu time spent up to now is 92.9 secs Computing kpt #: 171 total cpu time spent up to now is 93.3 secs Computing kpt #: 172 total cpu time spent up to now is 93.7 secs Computing kpt #: 173 total cpu time spent up to now is 94.2 secs Computing kpt #: 174 total cpu time spent up to now is 94.6 secs Computing kpt #: 175 total cpu time spent up to now is 95.0 secs Computing kpt #: 176 total cpu time spent up to now is 95.5 secs Computing kpt #: 177 total cpu time spent up to now is 95.9 secs Computing kpt #: 178 total cpu time spent up to now is 96.3 secs Computing kpt #: 179 total cpu time spent up to now is 96.8 secs Computing kpt #: 180 total cpu time spent up to now is 97.2 secs Computing kpt #: 181 total cpu time spent up to now is 97.6 secs Computing kpt #: 182 total cpu time spent up to now is 98.1 secs Computing kpt #: 183 total cpu time spent up to now is 98.5 secs Computing kpt #: 184 total cpu time spent up to now is 99.0 secs Computing kpt #: 185 total cpu time spent up to now is 99.5 secs Computing kpt #: 186 total cpu time spent up to now is 100.0 secs Computing kpt #: 187 total cpu time spent up to now is 100.6 secs Computing kpt #: 188 total cpu time spent up to now is 101.1 secs Computing kpt #: 189 total cpu time spent up to now is 101.6 secs Computing kpt #: 190 total cpu time spent up to now is 102.2 secs Computing kpt #: 191 total cpu time spent up to now is 102.8 secs Computing kpt #: 192 total cpu time spent up to now is 103.3 secs Computing kpt #: 193 total cpu time spent up to now is 103.9 secs Computing kpt #: 194 total cpu time spent up to now is 104.5 secs Computing kpt #: 195 total cpu time spent up to now is 105.1 secs Computing kpt #: 196 total cpu time spent up to now is 105.7 secs Computing kpt #: 197 total cpu time spent up to now is 106.4 secs Computing kpt #: 198 total cpu time spent up to now is 107.0 secs Computing kpt #: 199 total cpu time spent up to now is 107.4 secs Computing kpt #: 200 total cpu time spent up to now is 108.1 secs Computing kpt #: 201 total cpu time spent up to now is 108.9 secs Computing kpt #: 202 total cpu time spent up to now is 109.4 secs Computing kpt #: 203 total cpu time spent up to now is 110.0 secs Computing kpt #: 204 total cpu time spent up to now is 110.6 secs Computing kpt #: 205 total cpu time spent up to now is 111.2 secs Computing kpt #: 206 total cpu time spent up to now is 111.7 secs Computing kpt #: 207 total cpu time spent up to now is 112.3 secs Computing kpt #: 208 total cpu time spent up to now is 112.8 secs Computing kpt #: 209 total cpu time spent up to now is 113.4 secs Computing kpt #: 210 total cpu time spent up to now is 113.9 secs Computing kpt #: 211 total cpu time spent up to now is 114.4 secs Computing kpt #: 212 total cpu time spent up to now is 115.0 secs Computing kpt #: 213 total cpu time spent up to now is 115.5 secs Computing kpt #: 214 total cpu time spent up to now is 116.1 secs Computing kpt #: 215 total cpu time spent up to now is 116.5 secs Computing kpt #: 216 total cpu time spent up to now is 117.0 secs Computing kpt #: 217 total cpu time spent up to now is 117.4 secs Computing kpt #: 218 total cpu time spent up to now is 117.9 secs Computing kpt #: 219 total cpu time spent up to now is 118.3 secs Computing kpt #: 220 total cpu time spent up to now is 118.7 secs Computing kpt #: 221 total cpu time spent up to now is 119.2 secs Computing kpt #: 222 total cpu time spent up to now is 119.6 secs Computing kpt #: 223 total cpu time spent up to now is 120.0 secs Computing kpt #: 224 total cpu time spent up to now is 120.4 secs Computing kpt #: 225 total cpu time spent up to now is 120.8 secs Computing kpt #: 226 total cpu time spent up to now is 121.2 secs Computing kpt #: 227 total cpu time spent up to now is 121.7 secs Computing kpt #: 228 total cpu time spent up to now is 122.1 secs Computing kpt #: 229 total cpu time spent up to now is 122.5 secs Computing kpt #: 230 total cpu time spent up to now is 123.0 secs Computing kpt #: 231 total cpu time spent up to now is 123.5 secs Computing kpt #: 232 total cpu time spent up to now is 124.0 secs Computing kpt #: 233 total cpu time spent up to now is 124.5 secs Computing kpt #: 234 total cpu time spent up to now is 125.0 secs Computing kpt #: 235 total cpu time spent up to now is 125.5 secs Computing kpt #: 236 total cpu time spent up to now is 126.0 secs Computing kpt #: 237 total cpu time spent up to now is 126.5 secs Computing kpt #: 238 total cpu time spent up to now is 127.1 secs Computing kpt #: 239 total cpu time spent up to now is 127.6 secs Computing kpt #: 240 total cpu time spent up to now is 128.1 secs Computing kpt #: 241 total cpu time spent up to now is 128.6 secs Computing kpt #: 242 total cpu time spent up to now is 129.1 secs Computing kpt #: 243 total cpu time spent up to now is 129.6 secs Computing kpt #: 244 total cpu time spent up to now is 130.2 secs Computing kpt #: 245 total cpu time spent up to now is 130.7 secs Computing kpt #: 246 total cpu time spent up to now is 131.2 secs Computing kpt #: 247 total cpu time spent up to now is 131.7 secs Computing kpt #: 248 total cpu time spent up to now is 132.3 secs Computing kpt #: 249 total cpu time spent up to now is 132.8 secs Computing kpt #: 250 total cpu time spent up to now is 133.3 secs Computing kpt #: 251 total cpu time spent up to now is 133.8 secs Computing kpt #: 252 total cpu time spent up to now is 134.4 secs Computing kpt #: 253 total cpu time spent up to now is 134.9 secs Computing kpt #: 254 total cpu time spent up to now is 135.4 secs Computing kpt #: 255 total cpu time spent up to now is 136.0 secs Computing kpt #: 256 total cpu time spent up to now is 136.5 secs Computing kpt #: 257 total cpu time spent up to now is 137.1 secs Computing kpt #: 258 total cpu time spent up to now is 137.6 secs Computing kpt #: 259 total cpu time spent up to now is 138.1 secs Computing kpt #: 260 total cpu time spent up to now is 138.7 secs Computing kpt #: 261 total cpu time spent up to now is 139.3 secs Computing kpt #: 262 total cpu time spent up to now is 139.8 secs Computing kpt #: 263 total cpu time spent up to now is 140.4 secs Computing kpt #: 264 total cpu time spent up to now is 141.0 secs Computing kpt #: 265 total cpu time spent up to now is 141.5 secs Computing kpt #: 266 total cpu time spent up to now is 142.1 secs Computing kpt #: 267 total cpu time spent up to now is 142.7 secs Computing kpt #: 268 total cpu time spent up to now is 143.3 secs Computing kpt #: 269 total cpu time spent up to now is 143.9 secs Computing kpt #: 270 total cpu time spent up to now is 144.4 secs Computing kpt #: 271 total cpu time spent up to now is 144.9 secs Computing kpt #: 272 total cpu time spent up to now is 145.4 secs Computing kpt #: 273 total cpu time spent up to now is 145.9 secs Computing kpt #: 274 total cpu time spent up to now is 146.4 secs Computing kpt #: 275 total cpu time spent up to now is 146.8 secs Computing kpt #: 276 total cpu time spent up to now is 147.4 secs Computing kpt #: 277 total cpu time spent up to now is 147.9 secs Computing kpt #: 278 total cpu time spent up to now is 148.4 secs Computing kpt #: 279 total cpu time spent up to now is 148.9 secs Computing kpt #: 280 total cpu time spent up to now is 149.5 secs Computing kpt #: 281 total cpu time spent up to now is 150.1 secs Computing kpt #: 282 total cpu time spent up to now is 150.6 secs Computing kpt #: 283 total cpu time spent up to now is 151.2 secs Computing kpt #: 284 total cpu time spent up to now is 151.7 secs Computing kpt #: 285 total cpu time spent up to now is 152.3 secs Computing kpt #: 286 total cpu time spent up to now is 152.9 secs Computing kpt #: 287 total cpu time spent up to now is 153.4 secs Computing kpt #: 288 total cpu time spent up to now is 154.0 secs Computing kpt #: 289 total cpu time spent up to now is 154.6 secs Computing kpt #: 290 total cpu time spent up to now is 155.1 secs Computing kpt #: 291 total cpu time spent up to now is 155.7 secs Computing kpt #: 292 total cpu time spent up to now is 156.2 secs Computing kpt #: 293 total cpu time spent up to now is 156.8 secs Computing kpt #: 294 total cpu time spent up to now is 157.4 secs Computing kpt #: 295 total cpu time spent up to now is 157.9 secs Computing kpt #: 296 total cpu time spent up to now is 158.5 secs Computing kpt #: 297 total cpu time spent up to now is 159.1 secs Computing kpt #: 298 total cpu time spent up to now is 159.6 secs Computing kpt #: 299 total cpu time spent up to now is 160.2 secs Computing kpt #: 300 total cpu time spent up to now is 160.8 secs Computing kpt #: 301 total cpu time spent up to now is 161.4 secs Computing kpt #: 302 total cpu time spent up to now is 161.9 secs Computing kpt #: 303 total cpu time spent up to now is 162.5 secs Computing kpt #: 304 total cpu time spent up to now is 163.0 secs Computing kpt #: 305 total cpu time spent up to now is 163.6 secs Computing kpt #: 306 total cpu time spent up to now is 164.2 secs Computing kpt #: 307 total cpu time spent up to now is 164.9 secs Computing kpt #: 308 total cpu time spent up to now is 165.6 secs Computing kpt #: 309 total cpu time spent up to now is 166.2 secs Computing kpt #: 310 total cpu time spent up to now is 166.8 secs Computing kpt #: 311 total cpu time spent up to now is 167.4 secs Computing kpt #: 312 total cpu time spent up to now is 167.9 secs Computing kpt #: 313 total cpu time spent up to now is 168.5 secs Computing kpt #: 314 total cpu time spent up to now is 169.1 secs Computing kpt #: 315 total cpu time spent up to now is 169.7 secs Computing kpt #: 316 total cpu time spent up to now is 170.2 secs Computing kpt #: 317 total cpu time spent up to now is 170.8 secs Computing kpt #: 318 total cpu time spent up to now is 171.4 secs Computing kpt #: 319 total cpu time spent up to now is 171.9 secs Computing kpt #: 320 total cpu time spent up to now is 172.5 secs Computing kpt #: 321 total cpu time spent up to now is 173.1 secs Computing kpt #: 322 total cpu time spent up to now is 173.6 secs Computing kpt #: 323 total cpu time spent up to now is 174.2 secs Computing kpt #: 324 total cpu time spent up to now is 174.8 secs Computing kpt #: 325 total cpu time spent up to now is 175.3 secs Computing kpt #: 326 total cpu time spent up to now is 175.9 secs Computing kpt #: 327 total cpu time spent up to now is 176.5 secs Computing kpt #: 328 total cpu time spent up to now is 177.1 secs Computing kpt #: 329 total cpu time spent up to now is 177.6 secs Computing kpt #: 330 total cpu time spent up to now is 178.2 secs Computing kpt #: 331 total cpu time spent up to now is 178.8 secs Computing kpt #: 332 total cpu time spent up to now is 179.3 secs Computing kpt #: 333 total cpu time spent up to now is 179.9 secs Computing kpt #: 334 total cpu time spent up to now is 180.5 secs Computing kpt #: 335 total cpu time spent up to now is 181.0 secs Computing kpt #: 336 total cpu time spent up to now is 181.6 secs Computing kpt #: 337 total cpu time spent up to now is 182.2 secs Computing kpt #: 338 total cpu time spent up to now is 182.7 secs Computing kpt #: 339 total cpu time spent up to now is 183.3 secs Computing kpt #: 340 total cpu time spent up to now is 183.9 secs Computing kpt #: 341 total cpu time spent up to now is 184.5 secs Computing kpt #: 342 total cpu time spent up to now is 185.1 secs Computing kpt #: 343 total cpu time spent up to now is 185.7 secs Computing kpt #: 344 total cpu time spent up to now is 186.4 secs Computing kpt #: 345 total cpu time spent up to now is 187.0 secs Computing kpt #: 346 total cpu time spent up to now is 187.5 secs Computing kpt #: 347 total cpu time spent up to now is 188.2 secs Computing kpt #: 348 total cpu time spent up to now is 188.8 secs Computing kpt #: 349 total cpu time spent up to now is 189.5 secs Computing kpt #: 350 total cpu time spent up to now is 190.2 secs Computing kpt #: 351 total cpu time spent up to now is 190.9 secs Computing kpt #: 352 total cpu time spent up to now is 191.6 secs Computing kpt #: 353 total cpu time spent up to now is 192.3 secs Computing kpt #: 354 total cpu time spent up to now is 193.0 secs Computing kpt #: 355 total cpu time spent up to now is 193.7 secs Computing kpt #: 356 total cpu time spent up to now is 194.4 secs Computing kpt #: 357 total cpu time spent up to now is 195.1 secs Computing kpt #: 358 total cpu time spent up to now is 195.8 secs Computing kpt #: 359 total cpu time spent up to now is 196.5 secs Computing kpt #: 360 total cpu time spent up to now is 197.1 secs Computing kpt #: 361 total cpu time spent up to now is 197.8 secs Computing kpt #: 362 total cpu time spent up to now is 198.4 secs Computing kpt #: 363 total cpu time spent up to now is 199.0 secs Computing kpt #: 364 total cpu time spent up to now is 199.6 secs Computing kpt #: 365 total cpu time spent up to now is 200.3 secs Computing kpt #: 366 total cpu time spent up to now is 200.9 secs Computing kpt #: 367 total cpu time spent up to now is 201.5 secs Computing kpt #: 368 total cpu time spent up to now is 202.2 secs Computing kpt #: 369 total cpu time spent up to now is 202.8 secs Computing kpt #: 370 total cpu time spent up to now is 203.4 secs Computing kpt #: 371 total cpu time spent up to now is 204.0 secs Computing kpt #: 372 total cpu time spent up to now is 204.5 secs Computing kpt #: 373 total cpu time spent up to now is 205.1 secs Computing kpt #: 374 total cpu time spent up to now is 205.7 secs Computing kpt #: 375 total cpu time spent up to now is 206.4 secs Computing kpt #: 376 total cpu time spent up to now is 207.0 secs Computing kpt #: 377 total cpu time spent up to now is 207.7 secs Computing kpt #: 378 total cpu time spent up to now is 208.4 secs Computing kpt #: 379 total cpu time spent up to now is 209.1 secs Computing kpt #: 380 total cpu time spent up to now is 209.8 secs Computing kpt #: 381 total cpu time spent up to now is 210.5 secs Computing kpt #: 382 total cpu time spent up to now is 211.2 secs Computing kpt #: 383 total cpu time spent up to now is 212.0 secs Computing kpt #: 384 total cpu time spent up to now is 212.7 secs Computing kpt #: 385 total cpu time spent up to now is 213.2 secs Computing kpt #: 386 total cpu time spent up to now is 213.8 secs Computing kpt #: 387 total cpu time spent up to now is 214.5 secs Computing kpt #: 388 total cpu time spent up to now is 215.1 secs Computing kpt #: 389 total cpu time spent up to now is 215.7 secs Computing kpt #: 390 total cpu time spent up to now is 216.4 secs Computing kpt #: 391 total cpu time spent up to now is 217.1 secs Computing kpt #: 392 total cpu time spent up to now is 218.0 secs Computing kpt #: 393 total cpu time spent up to now is 218.9 secs Computing kpt #: 394 total cpu time spent up to now is 219.6 secs Computing kpt #: 395 total cpu time spent up to now is 220.2 secs Computing kpt #: 396 total cpu time spent up to now is 220.8 secs Computing kpt #: 397 total cpu time spent up to now is 221.4 secs Computing kpt #: 398 total cpu time spent up to now is 222.1 secs Computing kpt #: 399 total cpu time spent up to now is 222.8 secs ethr = 5.56E-08, avg # of iterations = 27.8 total cpu time spent up to now is 222.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5553 PWs) bands (ev): -11.6679 -11.6679 -10.8744 -10.8744 -1.0114 -1.0114 1.9568 1.9568 2.5648 2.5648 3.5923 3.5923 3.6127 3.6127 3.7039 3.7039 11.2089 11.2089 12.1425 12.1425 12.5068 12.5068 12.5776 12.5776 13.5090 13.5090 k = 0.0000 0.0000 0.0210 ( 5553 PWs) bands (ev): -11.6672 -11.6672 -10.8738 -10.8738 -1.0106 -1.0106 1.9551 1.9551 2.5626 2.5626 3.5832 3.5832 3.6181 3.6181 3.7008 3.7008 11.2132 11.2132 12.1472 12.1472 12.5114 12.5114 12.5823 12.5823 13.5106 13.5106 k = 0.0000 0.0000 0.0420 ( 5549 PWs) bands (ev): -11.6651 -11.6651 -10.8722 -10.8722 -1.0082 -1.0082 1.9502 1.9502 2.5560 2.5560 3.5649 3.5649 3.6252 3.6252 3.6917 3.6917 11.2263 11.2263 12.1612 12.1612 12.5253 12.5253 12.5963 12.5963 13.5154 13.5154 k = 0.0000 0.0000 0.0630 ( 5555 PWs) bands (ev): -11.6617 -11.6617 -10.8696 -10.8696 -1.0044 -1.0044 1.9420 1.9420 2.5451 2.5451 3.5416 3.5416 3.6300 3.6300 3.6765 3.6765 11.2479 11.2479 12.1843 12.1843 12.5482 12.5482 12.6195 12.6195 13.5233 13.5233 k = 0.0000 0.0000 0.0840 ( 5569 PWs) bands (ev): -11.6568 -11.6568 -10.8659 -10.8659 -0.9989 -0.9989 1.9306 1.9306 2.5299 2.5299 3.5139 3.5139 3.6319 3.6319 3.6557 3.6557 11.2779 11.2779 12.2165 12.2165 12.5801 12.5801 12.6519 12.6519 13.5344 13.5344 k = 0.0000 0.0000 0.1050 ( 5569 PWs) bands (ev): -11.6507 -11.6507 -10.8611 -10.8611 -0.9920 -0.9920 1.9159 1.9159 2.5106 2.5106 3.4820 3.4820 3.6266 3.6266 3.6337 3.6337 11.3158 11.3158 12.2574 12.2574 12.6208 12.6208 12.6934 12.6934 13.5486 13.5486 k = 0.0000 0.0000 0.1260 ( 5577 PWs) bands (ev): -11.6431 -11.6431 -10.8553 -10.8553 -0.9835 -0.9835 1.8980 1.8980 2.4873 2.4873 3.4460 3.4460 3.5960 3.5960 3.6292 3.6292 11.3615 11.3615 12.3068 12.3068 12.6701 12.6701 12.7438 12.7438 13.5659 13.5659 k = 0.0000 0.0000 0.1470 ( 5581 PWs) bands (ev): -11.6342 -11.6342 -10.8485 -10.8485 -0.9736 -0.9736 1.8769 1.8769 2.4601 2.4601 3.4060 3.4060 3.5588 3.5588 3.6240 3.6240 11.4142 11.4142 12.3641 12.3641 12.7276 12.7276 12.8029 12.8029 13.5863 13.5863 k = 0.0000 0.0000 0.1680 ( 5583 PWs) bands (ev): -11.6240 -11.6240 -10.8406 -10.8406 -0.9621 -0.9621 1.8526 1.8526 2.4293 2.4293 3.3621 3.3621 3.5167 3.5167 3.6171 3.6171 11.4737 11.4737 12.4289 12.4289 12.7930 12.7930 12.8705 12.8705 13.6097 13.6097 k = 0.0000 0.0000 0.1890 ( 5595 PWs) bands (ev): -11.6125 -11.6125 -10.8318 -10.8318 -0.9493 -0.9493 1.8252 1.8252 2.3950 2.3950 3.3145 3.3145 3.4700 3.4700 3.6087 3.6087 11.5391 11.5391 12.5007 12.5007 12.8658 12.8658 12.9464 12.9464 13.6361 13.6361 k = 0.0000 0.0000 0.2099 ( 5595 PWs) bands (ev): -11.5996 -11.5996 -10.8219 -10.8219 -0.9350 -0.9350 1.7947 1.7947 2.3574 2.3574 3.2635 3.2635 3.4193 3.4193 3.5990 3.5990 11.6101 11.6101 12.5788 12.5788 12.9456 12.9456 13.0304 13.0304 13.6652 13.6652 k = 0.0000 0.0000 0.2309 ( 5591 PWs) bands (ev): -11.5855 -11.5855 -10.8112 -10.8112 -0.9193 -0.9193 1.7612 1.7612 2.3169 2.3169 3.2092 3.2092 3.3647 3.3647 3.5883 3.5883 11.6857 11.6857 12.6625 12.6625 13.0317 13.0317 13.1220 13.1220 13.6969 13.6969 k = 0.0000 0.0000 0.2519 ( 5603 PWs) bands (ev): -11.5700 -11.5700 -10.7994 -10.7994 -0.9023 -0.9023 1.7249 1.7249 2.2735 2.2735 3.1518 3.1518 3.3067 3.3067 3.5768 3.5768 11.7654 11.7654 12.7510 12.7510 13.1232 13.1232 13.2210 13.2210 13.7309 13.7309 k = 0.0000 0.0000 0.2729 ( 5609 PWs) bands (ev): -11.5534 -11.5534 -10.7868 -10.7868 -0.8840 -0.8840 1.6858 1.6858 2.2276 2.2276 3.0917 3.0917 3.2457 3.2457 3.5646 3.5646 11.8485 11.8485 12.8433 12.8433 13.2194 13.2194 13.3271 13.3271 13.7669 13.7669 k = 0.0000 0.0000 0.2939 ( 5605 PWs) bands (ev): -11.5355 -11.5355 -10.7732 -10.7732 -0.8645 -0.8645 1.6440 1.6440 2.1795 2.1795 3.0292 3.0292 3.1820 3.1820 3.5521 3.5521 11.9341 11.9341 12.9383 12.9383 13.3189 13.3189 13.4398 13.4398 13.8044 13.8044 k = 0.0000 0.0000 0.3149 ( 5609 PWs) bands (ev): -11.5163 -11.5163 -10.7588 -10.7588 -0.8438 -0.8438 1.5998 1.5998 2.1293 2.1293 2.9644 2.9644 3.1161 3.1161 3.5392 3.5392 12.0216 12.0216 13.0348 13.0348 13.4200 13.4200 13.5588 13.5588 13.8427 13.8427 k = 0.0000 0.0000 0.3359 ( 5613 PWs) bands (ev): -11.4961 -11.4961 -10.7435 -10.7435 -0.8219 -0.8219 1.5532 1.5532 2.0775 2.0775 2.8977 2.8977 3.0481 3.0481 3.5262 3.5262 12.1101 12.1101 13.1313 13.1313 13.5207 13.5207 13.6837 13.6837 13.8812 13.8812 k = 0.0000 0.0000 0.3569 ( 5629 PWs) bands (ev): -11.4746 -11.4746 -10.7275 -10.7275 -0.7991 -0.7991 1.5044 1.5044 2.0241 2.0241 2.8293 2.8293 2.9785 2.9785 3.5131 3.5131 12.1991 12.1991 13.2259 13.2259 13.6178 13.6178 13.8139 13.8139 13.9188 13.9188 k = 0.0000 0.0000 0.3779 ( 5629 PWs) bands (ev): -11.4520 -11.4520 -10.7106 -10.7106 -0.7752 -0.7752 1.4537 1.4537 1.9696 1.9696 2.7595 2.7595 2.9077 2.9077 3.5000 3.5000 12.2879 12.2879 13.3167 13.3167 13.7074 13.7074 13.9482 13.9482 13.9551 13.9551 k = 0.0000 0.0000 0.3989 ( 5637 PWs) bands (ev): -11.4284 -11.4284 -10.6930 -10.6930 -0.7505 -0.7505 1.4011 1.4011 1.9141 1.9141 2.6885 2.6885 2.8358 2.8358 3.4869 3.4869 12.3757 12.3757 13.4011 13.4011 13.7844 13.7844 13.9862 13.9862 14.0886 14.0886 k = 0.0000 0.0000 0.4199 ( 5629 PWs) bands (ev): -11.4036 -11.4036 -10.6748 -10.6748 -0.7250 -0.7250 1.3470 1.3470 1.8580 1.8580 2.6166 2.6166 2.7633 2.7633 3.4740 3.4740 12.4621 12.4621 13.4764 13.4764 13.8438 13.8438 14.0126 14.0126 14.2318 14.2318 k = 0.0000 0.0000 0.4409 ( 5629 PWs) bands (ev): -11.3779 -11.3779 -10.6558 -10.6558 -0.6988 -0.6988 1.2914 1.2914 1.8014 1.8014 2.5441 2.5441 2.6903 2.6903 3.4611 3.4611 12.5466 12.5466 13.5393 13.5393 13.8822 13.8822 14.0303 14.0303 14.3780 14.3780 k = 0.0000 0.0000 0.4619 ( 5627 PWs) bands (ev): -11.3511 -11.3511 -10.6363 -10.6363 -0.6721 -0.6721 1.2346 1.2346 1.7447 1.7447 2.4710 2.4710 2.6172 2.6172 3.4483 3.4483 12.6287 12.6287 13.5866 13.5866 13.8989 13.8989 14.0361 14.0361 14.5262 14.5262 k = 0.0000 0.0000 0.4829 ( 5631 PWs) bands (ev): -11.3234 -11.3234 -10.6161 -10.6161 -0.6449 -0.6449 1.1767 1.1767 1.6881 1.6881 2.3977 2.3977 2.5442 2.5442 3.4356 3.4356 12.7079 12.7079 13.6153 13.6153 13.8960 13.8960 14.0283 14.0283 14.6753 14.6753 k = 0.0000 0.0000 0.5039 ( 5635 PWs) bands (ev): -11.2948 -11.2948 -10.5954 -10.5954 -0.6175 -0.6175 1.1181 1.1181 1.6319 1.6319 2.3243 2.3243 2.4716 2.4716 3.4229 3.4229 12.7839 12.7839 13.6235 13.6235 13.8763 13.8763 14.0069 14.0069 14.8236 14.8236 k = 0.0000 0.0000 0.5249 ( 5635 PWs) bands (ev): -11.2654 -11.2654 -10.5743 -10.5743 -0.5900 -0.5900 1.0588 1.0588 1.5764 1.5764 2.2510 2.2510 2.3996 2.3996 3.4103 3.4103 12.8563 12.8563 13.6108 13.6108 13.8430 13.8430 13.9727 13.9727 14.9688 14.9688 k = 0.0000 0.0000 0.5459 ( 5635 PWs) bands (ev): -11.2351 -11.2351 -10.5527 -10.5527 -0.5626 -0.5626 0.9990 0.9990 1.5216 1.5216 2.1780 2.1780 2.3284 2.3284 3.3976 3.3976 12.9245 12.9245 13.5791 13.5791 13.7982 13.7982 13.9262 13.9262 15.1073 15.1073 k = 0.0000 0.0000 0.5669 ( 5633 PWs) bands (ev): -11.2040 -11.2040 -10.5307 -10.5307 -0.5354 -0.5354 0.9389 0.9389 1.4680 1.4680 2.1055 2.1055 2.2584 2.2584 3.3849 3.3849 12.9880 12.9880 13.5312 13.5312 13.7430 13.7430 13.8685 13.8685 15.2339 15.2339 k = 0.0000 0.0000 0.5879 ( 5645 PWs) bands (ev): -11.1723 -11.1723 -10.5084 -10.5084 -0.5087 -0.5087 0.8787 0.8787 1.4158 1.4158 2.0335 2.0335 2.1897 2.1897 3.3721 3.3721 13.0456 13.0456 13.4701 13.4701 13.6792 13.6792 13.8012 13.8012 15.3421 15.3421 k = 0.0000 0.0000 0.6088 ( 5649 PWs) bands (ev): -11.1398 -11.1398 -10.4858 -10.4858 -0.4827 -0.4827 0.8186 0.8186 1.3650 1.3650 1.9623 1.9623 2.1226 2.1226 3.3590 3.3590 13.0954 13.0954 13.3975 13.3975 13.6094 13.6094 13.7265 13.7265 15.4255 15.4255 k = 0.0000 0.0000 0.6298 ( 5647 PWs) bands (ev): -11.1067 -11.1067 -10.4630 -10.4630 -0.4578 -0.4578 0.7586 0.7586 1.3161 1.3161 1.8919 1.8919 2.0574 2.0574 3.3458 3.3458 13.1335 13.1335 13.3145 13.3145 13.5372 13.5372 13.6485 13.6485 15.4811 15.4811 k = 0.0000 0.0000 0.6508 ( 5649 PWs) bands (ev): -11.0731 -11.0731 -10.4401 -10.4401 -0.4340 -0.4340 0.6990 0.6990 1.2692 1.2692 1.8225 1.8225 1.9943 1.9943 3.3323 3.3323 13.1495 13.1495 13.2244 13.2244 13.4664 13.4664 13.5747 13.5747 15.5113 15.5113 k = 0.0000 0.0000 0.6718 ( 5651 PWs) bands (ev): -11.0389 -11.0389 -10.4170 -10.4170 -0.4118 -0.4118 0.6398 0.6398 1.2243 1.2243 1.7542 1.7542 1.9337 1.9337 3.3184 3.3184 13.0979 13.0979 13.1622 13.1622 13.3976 13.3976 13.5192 13.5192 15.4715 15.4715 k = 0.0000 0.0000 0.6928 ( 5653 PWs) bands (ev): -11.0043 -11.0043 -10.3939 -10.3939 -0.3914 -0.3914 0.5812 0.5812 1.1817 1.1817 1.6871 1.6871 1.8759 1.8759 3.3042 3.3042 12.9877 12.9877 13.1116 13.1116 13.3281 13.3281 13.4954 13.4954 15.3497 15.3497 k = 0.0000 0.0000 0.7138 ( 5657 PWs) bands (ev): -10.9693 -10.9693 -10.3708 -10.3708 -0.3730 -0.3730 0.5234 0.5234 1.1414 1.1414 1.6213 1.6213 1.8212 1.8212 3.2895 3.2895 12.8648 12.8648 13.0331 13.0331 13.2597 13.2597 13.4983 13.4983 15.2332 15.2332 k = 0.0000 0.0000 0.7348 ( 5649 PWs) bands (ev): -10.9339 -10.9339 -10.3478 -10.3478 -0.3571 -0.3571 0.4663 0.4663 1.1034 1.1034 1.5568 1.5568 1.7700 1.7700 3.2744 3.2744 12.7352 12.7352 12.9338 12.9338 13.1956 13.1956 13.5145 13.5145 15.1226 15.1226 k = 0.0000 0.0000 0.7558 ( 5643 PWs) bands (ev): -10.8983 -10.8983 -10.3249 -10.3249 -0.3436 -0.3436 0.4102 0.4102 1.0676 1.0676 1.4938 1.4938 1.7228 1.7228 3.2587 3.2587 12.6011 12.6011 12.8217 12.8217 13.1365 13.1365 13.5353 13.5353 15.0176 15.0176 k = 0.0000 0.0000 0.7768 ( 5643 PWs) bands (ev): -10.8625 -10.8625 -10.3022 -10.3022 -0.3330 -0.3330 0.3551 0.3551 1.0339 1.0339 1.4323 1.4323 1.6801 1.6801 3.2424 3.2424 12.4643 12.4643 12.7018 12.7018 13.0820 13.0820 13.5566 13.5566 14.9178 14.9178 k = 0.0000 0.0000 0.7978 ( 5643 PWs) bands (ev): -10.8265 -10.8265 -10.2799 -10.2799 -0.3253 -0.3253 0.3011 0.3011 1.0020 1.0020 1.3724 1.3724 1.6423 1.6423 3.2255 3.2255 12.3260 12.3260 12.5772 12.5772 13.0320 13.0320 13.5761 13.5761 14.8230 14.8230 k = 0.0000 0.0000 0.8188 ( 5655 PWs) bands (ev): -10.7905 -10.7905 -10.2578 -10.2578 -0.3206 -0.3206 0.2484 0.2484 0.9714 0.9714 1.3141 1.3141 1.6100 1.6100 3.2080 3.2080 12.1875 12.1875 12.4497 12.4497 12.9861 12.9861 13.5930 13.5930 14.7327 14.7327 k = 0.0000 0.0000 0.8398 ( 5655 PWs) bands (ev): -10.7544 -10.7544 -10.2362 -10.2362 -0.3188 -0.3188 0.1969 0.1969 0.9420 0.9420 1.2574 1.2574 1.5834 1.5834 3.1897 3.1897 12.0496 12.0496 12.3207 12.3207 12.9443 12.9443 13.6068 13.6068 14.6468 14.6468 k = 0.0000 0.0000 0.8608 ( 5649 PWs) bands (ev): -10.7184 -10.7184 -10.2150 -10.2150 -0.3200 -0.3200 0.1467 0.1467 0.9133 0.9133 1.2025 1.2025 1.5631 1.5631 3.1707 3.1707 11.9131 11.9131 12.1912 12.1912 12.9066 12.9066 13.6171 13.6171 14.5651 14.5651 k = 0.0000 0.0000 0.8818 ( 5649 PWs) bands (ev): -10.6825 -10.6825 -10.1944 -10.1944 -0.3239 -0.3239 0.0979 0.0979 0.8849 0.8849 1.1494 1.1494 1.5493 1.5493 3.1509 3.1509 11.7787 11.7787 12.0619 12.0619 12.8730 12.8730 13.6241 13.6241 14.4871 14.4871 k = 0.0000 0.0000 0.9028 ( 5653 PWs) bands (ev): -10.6469 -10.6469 -10.1744 -10.1744 -0.3303 -0.3303 0.0506 0.0506 0.8566 0.8566 1.0981 1.0981 1.5419 1.5419 3.1303 3.1303 11.6470 11.6470 11.9335 11.9335 12.8434 12.8434 13.6279 13.6279 14.4129 14.4129 k = 0.0000 0.0000 0.9238 ( 5657 PWs) bands (ev): -10.6115 -10.6115 -10.1551 -10.1551 -0.3389 -0.3389 0.0049 0.0049 0.8283 0.8283 1.0486 1.0486 1.5408 1.5408 3.1088 3.1088 11.5184 11.5184 11.8066 11.8066 12.8180 12.8180 13.6286 13.6286 14.3422 14.3422 k = 0.0000 0.0000 0.9448 ( 5655 PWs) bands (ev): -10.5764 -10.5764 -10.1366 -10.1366 -0.3496 -0.3496 -0.0393 -0.0393 0.8000 0.8000 1.0009 1.0009 1.5459 1.5459 3.0864 3.0864 11.3935 11.3935 11.6816 11.6816 12.7966 12.7966 13.6267 13.6267 14.2749 14.2749 k = 0.0000 0.0000 0.9658 ( 5663 PWs) bands (ev): -10.5418 -10.5418 -10.1188 -10.1188 -0.3618 -0.3618 -0.0819 -0.0819 0.7717 0.7717 0.9551 0.9551 1.5567 1.5567 3.0632 3.0632 11.2726 11.2726 11.5591 11.5591 12.7796 12.7796 13.6223 13.6223 14.2109 14.2109 k = 0.0000 0.0000 0.9867 ( 5660 PWs) bands (ev): -10.5076 -10.5076 -10.1019 -10.1019 -0.3753 -0.3753 -0.1229 -0.1229 0.7435 0.7435 0.9113 0.9113 1.5727 1.5727 3.0390 3.0390 11.1560 11.1560 11.4394 11.4394 12.7667 12.7667 13.6159 13.6159 14.1500 14.1500 k = 0.0000 0.0000 1.0077 ( 5656 PWs) bands (ev): -10.4740 -10.4740 -10.0859 -10.0859 -0.3899 -0.3899 -0.1622 -0.1622 0.7158 0.7158 0.8694 0.8694 1.5934 1.5934 3.0139 3.0139 11.0442 11.0442 11.3229 11.3229 12.7582 12.7582 13.6078 13.6078 14.0922 14.0922 k = 0.0000 0.0000 1.0287 ( 5656 PWs) bands (ev): -10.4411 -10.4411 -10.0710 -10.0710 -0.4050 -0.4050 -0.1997 -0.1997 0.6886 0.6886 0.8294 0.8294 1.6183 1.6183 2.9878 2.9878 10.9372 10.9372 11.2099 11.2099 12.7539 12.7539 13.5984 13.5984 14.0374 14.0374 k = 0.0000 0.0000 1.0497 ( 5648 PWs) bands (ev): -10.4088 -10.4088 -10.0571 -10.0571 -0.4206 -0.4206 -0.2355 -0.2355 0.6622 0.6622 0.7913 0.7913 1.6468 1.6468 2.9607 2.9607 10.8355 10.8355 11.1008 11.1008 12.7540 12.7540 13.5880 13.5880 13.9855 13.9855 k = 0.0000 0.0000 1.0707 ( 5648 PWs) bands (ev): -10.3773 -10.3773 -10.0443 -10.0443 -0.4362 -0.4362 -0.2695 -0.2695 0.6367 0.6367 0.7552 0.7552 1.6785 1.6785 2.9327 2.9327 10.7392 10.7392 10.9958 10.9958 12.7585 12.7585 13.5770 13.5770 13.9364 13.9364 k = 0.0000 0.0000 1.0917 ( 5652 PWs) bands (ev): -10.3466 -10.3466 -10.0327 -10.0327 -0.4518 -0.4518 -0.3017 -0.3017 0.6124 0.6124 0.7211 0.7211 1.7129 1.7129 2.9036 2.9036 10.6484 10.6484 10.8951 10.8951 12.7674 12.7674 13.5657 13.5657 13.8901 13.8901 k = 0.0000 0.0000 1.1127 ( 5652 PWs) bands (ev): -10.3168 -10.3168 -10.0223 -10.0223 -0.4669 -0.4669 -0.3322 -0.3322 0.5894 0.5894 0.6890 0.6890 1.7496 1.7496 2.8736 2.8736 10.5635 10.5635 10.7992 10.7992 12.7807 12.7807 13.5543 13.5543 13.8466 13.8466 k = 0.0000 0.0000 1.1337 ( 5660 PWs) bands (ev): -10.2880 -10.2880 -10.0131 -10.0131 -0.4815 -0.4815 -0.3608 -0.3608 0.5678 0.5678 0.6588 0.6588 1.7882 1.7882 2.8425 2.8425 10.4846 10.4846 10.7081 10.7081 12.7984 12.7984 13.5432 13.5432 13.8057 13.8057 k = 0.0000 0.0000 1.1547 ( 5666 PWs) bands (ev): -10.2602 -10.2602 -10.0053 -10.0053 -0.4954 -0.4954 -0.3875 -0.3875 0.5477 0.5477 0.6306 0.6306 1.8285 1.8285 2.8104 2.8104 10.4118 10.4118 10.6221 10.6221 12.8205 12.8205 13.5326 13.5326 13.7675 13.7675 k = 0.0000 0.0000 1.1757 ( 5664 PWs) bands (ev): -10.2335 -10.2335 -9.9989 -9.9989 -0.5084 -0.5084 -0.4124 -0.4124 0.5293 0.5293 0.6045 0.6045 1.8700 1.8700 2.7774 2.7774 10.3452 10.3452 10.5413 10.5413 12.8471 12.8471 13.5227 13.5227 13.7319 13.7319 k = 0.0000 0.0000 1.1967 ( 5660 PWs) bands (ev): -10.2080 -10.2080 -9.9938 -9.9938 -0.5204 -0.5204 -0.4354 -0.4354 0.5125 0.5125 0.5803 0.5803 1.9125 1.9125 2.7433 2.7433 10.2849 10.2849 10.4661 10.4661 12.8781 12.8781 13.5137 13.5137 13.6989 13.6989 k = 0.0000 0.0000 1.2177 ( 5662 PWs) bands (ev): -10.1836 -10.1836 -9.9902 -9.9902 -0.5313 -0.5313 -0.4566 -0.4566 0.4976 0.4976 0.5581 0.5581 1.9559 1.9559 2.7083 2.7083 10.2311 10.2311 10.3965 10.3965 12.9136 12.9136 13.5057 13.5057 13.6684 13.6684 k = 0.0000 0.0000 1.2387 ( 5662 PWs) bands (ev): -10.1605 -10.1605 -9.9880 -9.9880 -0.5409 -0.5409 -0.4759 -0.4759 0.4844 0.4844 0.5378 0.5378 1.9998 1.9998 2.6722 2.6722 10.1839 10.1839 10.3327 10.3327 12.9534 12.9534 13.4991 13.4991 13.6404 13.6404 k = 0.0000 0.0000 1.2597 ( 5658 PWs) bands (ev): -10.1387 -10.1387 -9.9873 -9.9873 -0.5491 -0.5491 -0.4934 -0.4934 0.4731 0.4731 0.5196 0.5196 2.0441 2.0441 2.6353 2.6353 10.1432 10.1432 10.2749 10.2749 12.9975 12.9975 13.4938 13.4938 13.6148 13.6148 k = 0.0000 0.0000 1.2807 ( 5656 PWs) bands (ev): -10.1182 -10.1182 -9.9882 -9.9882 -0.5560 -0.5560 -0.5090 -0.5090 0.4636 0.4636 0.5034 0.5034 2.0886 2.0886 2.5974 2.5974 10.1092 10.1092 10.2231 10.2231 13.0459 13.0459 13.4900 13.4900 13.5915 13.5915 k = 0.0000 0.0000 1.3017 ( 5656 PWs) bands (ev): -10.0991 -10.0991 -9.9905 -9.9905 -0.5613 -0.5613 -0.5227 -0.5227 0.4561 0.4561 0.4892 0.4892 2.1332 2.1332 2.5586 2.5586 10.0819 10.0819 10.1776 10.1776 13.0985 13.0985 13.4879 13.4879 13.5705 13.5705 k = 0.0000 0.0000 1.3227 ( 5656 PWs) bands (ev): -10.0815 -10.0815 -9.9944 -9.9944 -0.5651 -0.5651 -0.5346 -0.5346 0.4506 0.4506 0.4769 0.4769 2.1778 2.1778 2.5190 2.5190 10.0613 10.0613 10.1384 10.1384 13.1552 13.1552 13.4876 13.4876 13.5517 13.5517 k = 0.0000 0.0000 1.3437 ( 5648 PWs) bands (ev): -10.0653 -10.0653 -9.9999 -9.9999 -0.5673 -0.5673 -0.5446 -0.5446 0.4469 0.4469 0.4667 0.4667 2.2221 2.2221 2.4785 2.4785 10.0475 10.0475 10.1056 10.1056 13.2159 13.2159 13.4891 13.4891 13.5345 13.5345 k = 0.0000 0.0000 1.3647 ( 5648 PWs) bands (ev): -10.0506 -10.0506 -10.0069 -10.0069 -0.5679 -0.5679 -0.5528 -0.5528 0.4453 0.4453 0.4584 0.4584 2.2661 2.2661 2.4373 2.4373 10.0404 10.0404 10.0793 10.0793 13.2804 13.2804 13.4924 13.4924 13.5173 13.5173 k = 0.0000 0.0000 1.3856 ( 5652 PWs) bands (ev): -10.0374 -10.0374 -10.0155 -10.0155 -0.5667 -0.5667 -0.5592 -0.5592 0.4456 0.4456 0.4522 0.4522 2.3097 2.3097 2.3954 2.3954 10.0401 10.0401 10.0596 10.0596 13.3482 13.3482 13.4822 13.4822 13.5008 13.5008 k = 0.0000 0.0000 1.4066 ( 5652 PWs) bands (ev): -10.0257 -10.0257 -10.0257 -10.0257 -0.5639 -0.5639 -0.5639 -0.5639 0.4479 0.4479 0.4479 0.4479 2.3529 2.3529 2.3529 2.3529 10.0465 10.0465 10.0465 10.0465 13.4182 13.4182 13.4182 13.4182 13.5092 13.5092 k = 0.0000 0.0000 1.4066 ( 5652 PWs) bands (ev): -10.0257 -10.0257 -10.0257 -10.0257 -0.5639 -0.5639 -0.5639 -0.5639 0.4479 0.4479 0.4479 0.4479 2.3529 2.3529 2.3529 2.3529 10.0465 10.0465 10.0465 10.0465 13.4182 13.4182 13.4182 13.4182 13.5092 13.5092 k =-0.0072 0.0190 1.4066 ( 5656 PWs) bands (ev): -10.0264 -10.0264 -10.0264 -10.0264 -0.5653 -0.5653 -0.5609 -0.5609 0.4448 0.4448 0.4531 0.4531 2.3502 2.3502 2.3548 2.3548 10.0490 10.0490 10.0499 10.0499 13.3683 13.3683 13.3782 13.3782 13.5533 13.5534 k =-0.0145 0.0380 1.4066 ( 5656 PWs) bands (ev): -10.0287 -10.0287 -10.0286 -10.0286 -0.5653 -0.5653 -0.5564 -0.5564 0.4439 0.4439 0.4605 0.4605 2.3468 2.3468 2.3559 2.3559 10.0575 10.0575 10.0592 10.0592 13.2970 13.2970 13.3095 13.3095 13.6313 13.6313 k =-0.0217 0.0570 1.4066 ( 5652 PWs) bands (ev): -10.0324 -10.0324 -10.0323 -10.0323 -0.5637 -0.5637 -0.5504 -0.5504 0.4451 0.4451 0.4701 0.4701 2.3426 2.3426 2.3564 2.3564 10.0717 10.0717 10.0743 10.0743 13.2254 13.2254 13.2397 13.2397 13.7155 13.7155 k =-0.0289 0.0761 1.4066 ( 5660 PWs) bands (ev): -10.0376 -10.0376 -10.0375 -10.0375 -0.5606 -0.5606 -0.5430 -0.5430 0.4485 0.4485 0.4818 0.4818 2.3377 2.3377 2.3561 2.3561 10.0919 10.0919 10.0953 10.0953 13.1560 13.1560 13.1719 13.1719 13.8027 13.8028 k =-0.0362 0.0951 1.4066 ( 5656 PWs) bands (ev): -10.0443 -10.0443 -10.0441 -10.0441 -0.5560 -0.5560 -0.5340 -0.5340 0.4540 0.4540 0.4957 0.4957 2.3321 2.3321 2.3552 2.3552 10.1177 10.1177 10.1220 10.1220 13.0896 13.0896 13.1071 13.1071 13.8924 13.8930 k =-0.0362 0.0951 1.4066 ( 5656 PWs) bands (ev): -10.0443 -10.0443 -10.0441 -10.0441 -0.5560 -0.5560 -0.5340 -0.5340 0.4540 0.4540 0.4957 0.4957 2.3321 2.3321 2.3552 2.3552 10.1177 10.1177 10.1220 10.1220 13.0896 13.0896 13.1071 13.1071 13.8920 13.8925 k =-0.0414 0.1089 1.3918 ( 5660 PWs) bands (ev): -10.0579 -10.0579 -10.0428 -10.0428 -0.5518 -0.5518 -0.5259 -0.5259 0.4601 0.4601 0.5078 0.5078 2.3083 2.3083 2.3730 2.3730 10.1376 10.1376 10.1508 10.1508 13.0108 13.0108 13.0950 13.0950 13.9437 13.9437 k =-0.0467 0.1228 1.3770 ( 5656 PWs) bands (ev): -10.0729 -10.0729 -10.0429 -10.0429 -0.5471 -0.5471 -0.5162 -0.5162 0.4690 0.4690 0.5223 0.5223 2.2766 2.2766 2.3976 2.3976 10.1626 10.1626 10.1869 10.1869 12.9260 12.9260 13.0947 13.0947 14.0001 14.0001 k =-0.0520 0.1367 1.3622 ( 5658 PWs) bands (ev): -10.0892 -10.0892 -10.0446 -10.0446 -0.5425 -0.5425 -0.5049 -0.5049 0.4811 0.4811 0.5395 0.5395 2.2444 2.2444 2.4219 2.4219 10.1941 10.1941 10.2285 10.2285 12.8427 12.8427 13.0996 13.0996 14.0612 14.0612 k =-0.0572 0.1505 1.3473 ( 5652 PWs) bands (ev): -10.1068 -10.1068 -10.0477 -10.0477 -0.5384 -0.5384 -0.4926 -0.4926 0.4967 0.4967 0.5597 0.5597 2.2121 2.2121 2.4452 2.4452 10.2321 10.2321 10.2752 10.2752 12.7616 12.7616 13.1096 13.1096 14.1268 14.1268 k =-0.0625 0.1644 1.3325 ( 5656 PWs) bands (ev): -10.1255 -10.1255 -10.0523 -10.0523 -0.5353 -0.5353 -0.4794 -0.4794 0.5160 0.5160 0.5831 0.5831 2.1803 2.1803 2.4676 2.4676 10.2765 10.2765 10.3267 10.3267 12.6832 12.6832 13.1248 13.1248 14.1966 14.1966 k =-0.0678 0.1782 1.3177 ( 5658 PWs) bands (ev): -10.1453 -10.1453 -10.0583 -10.0583 -0.5336 -0.5336 -0.4658 -0.4658 0.5392 0.5392 0.6102 0.6102 2.1491 2.1491 2.4890 2.4890 10.3274 10.3274 10.3825 10.3825 12.6082 12.6082 13.1453 13.1453 14.2701 14.2701 k =-0.0731 0.1921 1.3028 ( 5656 PWs) bands (ev): -10.1661 -10.1661 -10.0656 -10.0656 -0.5336 -0.5336 -0.4522 -0.4522 0.5665 0.5665 0.6412 0.6412 2.1188 2.1188 2.5095 2.5095 10.3845 10.3845 10.4420 10.4420 12.5371 12.5371 13.1709 13.1709 14.3472 14.3472 k =-0.0783 0.2060 1.2880 ( 5650 PWs) bands (ev): -10.1878 -10.1878 -10.0741 -10.0741 -0.5357 -0.5357 -0.4390 -0.4390 0.5979 0.5979 0.6765 0.6765 2.0899 2.0899 2.5290 2.5290 10.4479 10.4479 10.5044 10.5044 12.4706 12.4706 13.2016 13.2016 14.4273 14.4273 k =-0.0836 0.2198 1.2732 ( 5645 PWs) bands (ev): -10.2103 -10.2103 -10.0838 -10.0838 -0.5400 -0.5400 -0.4267 -0.4267 0.6334 0.6334 0.7159 0.7159 2.0627 2.0627 2.5477 2.5477 10.5172 10.5172 10.5690 10.5690 12.4097 12.4097 13.2373 13.2373 14.5102 14.5102 k =-0.0889 0.2337 1.2584 ( 5645 PWs) bands (ev): -10.2334 -10.2334 -10.0946 -10.0946 -0.5464 -0.5464 -0.4156 -0.4156 0.6728 0.6728 0.7596 0.7596 2.0377 2.0377 2.5656 2.5656 10.5923 10.5923 10.6347 10.6347 12.3555 12.3555 13.2777 13.2777 14.5950 14.5950 k =-0.0941 0.2475 1.2435 ( 5651 PWs) bands (ev): -10.2572 -10.2572 -10.1064 -10.1064 -0.5550 -0.5550 -0.4060 -0.4060 0.7159 0.7159 0.8073 0.8073 2.0154 2.0154 2.5828 2.5828 10.6723 10.6723 10.7007 10.7007 12.3092 12.3092 13.3227 13.3227 14.6797 14.6797 k =-0.0994 0.2614 1.2287 ( 5645 PWs) bands (ev): -10.2815 -10.2815 -10.1192 -10.1192 -0.5657 -0.5657 -0.3982 -0.3982 0.7622 0.7622 0.8587 0.8587 1.9966 1.9966 2.5996 2.5996 10.7519 10.7519 10.7706 10.7706 12.2726 12.2726 13.3719 13.3719 14.7502 14.7502 k =-0.1047 0.2753 1.2139 ( 5643 PWs) bands (ev): -10.3061 -10.3061 -10.1327 -10.1327 -0.5783 -0.5783 -0.3925 -0.3925 0.8108 0.8108 0.9136 0.9136 1.9820 1.9820 2.6160 2.6160 10.8159 10.8159 10.8573 10.8573 12.2476 12.2476 13.4250 13.4250 14.8061 14.8061 k =-0.1099 0.2891 1.1990 ( 5645 PWs) bands (ev): -10.3311 -10.3311 -10.1469 -10.1469 -0.5926 -0.5926 -0.3887 -0.3887 0.8605 0.8605 0.9719 0.9719 1.9727 1.9727 2.6324 2.6324 10.8687 10.8687 10.9539 10.9539 12.2362 12.2362 13.4815 13.4815 14.8581 14.8581 k =-0.1152 0.3030 1.1842 ( 5645 PWs) bands (ev): -10.3562 -10.3562 -10.1618 -10.1618 -0.6084 -0.6084 -0.3870 -0.3870 0.9095 0.9095 1.0335 1.0335 1.9697 1.9697 2.6490 2.6490 10.9121 10.9121 11.0564 11.0564 12.2407 12.2407 13.5409 13.5409 14.9081 14.9081 k =-0.1205 0.3168 1.1694 ( 5639 PWs) bands (ev): -10.3814 -10.3814 -10.1772 -10.1772 -0.6255 -0.6255 -0.3872 -0.3872 0.9558 0.9558 1.0986 1.0986 1.9742 1.9742 2.6660 2.6660 10.9447 10.9447 11.1638 11.1638 12.2626 12.2626 13.6025 13.6025 14.9571 14.9571 k =-0.1258 0.3307 1.1546 ( 5641 PWs) bands (ev): -10.4067 -10.4067 -10.1931 -10.1931 -0.6437 -0.6437 -0.3893 -0.3893 0.9973 0.9973 1.1674 1.1674 1.9871 1.9871 2.6839 2.6839 10.9658 10.9658 11.2759 11.2759 12.3028 12.3028 13.6658 13.6658 15.0062 15.0062 k =-0.1310 0.3446 1.1397 ( 5646 PWs) bands (ev): -10.4318 -10.4318 -10.2093 -10.2093 -0.6628 -0.6628 -0.3931 -0.3931 1.0324 1.0324 1.2398 1.2398 2.0092 2.0092 2.7032 2.7032 10.9754 10.9754 11.3923 11.3923 12.3612 12.3612 13.7297 13.7297 15.0563 15.0563 k =-0.1363 0.3584 1.1249 ( 5640 PWs) bands (ev): -10.4568 -10.4568 -10.2257 -10.2257 -0.6825 -0.6825 -0.3984 -0.3984 1.0601 1.0601 1.3151 1.3151 2.0407 2.0407 2.7243 2.7243 10.9745 10.9745 11.5127 11.5127 12.4366 12.4366 13.7936 13.7936 15.1087 15.1087 k =-0.1416 0.3723 1.1101 ( 5637 PWs) bands (ev): -10.4815 -10.4815 -10.2423 -10.2423 -0.7026 -0.7026 -0.4050 -0.4050 1.0801 1.0801 1.3928 1.3928 2.0814 2.0814 2.7480 2.7480 10.9646 10.9646 11.6366 11.6366 12.5272 12.5272 13.8564 13.8564 15.1646 15.1646 k =-0.1468 0.3861 1.0952 ( 5635 PWs) bands (ev): -10.5058 -10.5058 -10.2589 -10.2589 -0.7231 -0.7231 -0.4127 -0.4127 1.0928 1.0928 1.4717 1.4717 2.1304 2.1304 2.7750 2.7750 10.9477 10.9477 11.7637 11.7637 12.6310 12.6310 13.9172 13.9172 15.2251 15.2251 k =-0.1521 0.4000 1.0804 ( 5637 PWs) bands (ev): -10.5297 -10.5297 -10.2755 -10.2755 -0.7437 -0.7437 -0.4214 -0.4214 1.0991 1.0991 1.5509 1.5509 2.1864 2.1864 2.8059 2.8059 10.9254 10.9254 11.8934 11.8934 12.7461 12.7461 13.9751 13.9751 15.2913 15.2913 k =-0.1574 0.4139 1.0656 ( 5641 PWs) bands (ev): -10.5531 -10.5531 -10.2919 -10.2919 -0.7643 -0.7643 -0.4309 -0.4309 1.0999 1.0999 1.6292 1.6292 2.2480 2.2480 2.8417 2.8417 10.8993 10.8993 12.0251 12.0251 12.8707 12.8707 14.0293 14.0293 15.3639 15.3639 k =-0.1627 0.4277 1.0508 ( 5637 PWs) bands (ev): -10.5758 -10.5758 -10.3082 -10.3082 -0.7848 -0.7848 -0.4410 -0.4410 1.0963 1.0963 1.7051 1.7051 2.3137 2.3137 2.8832 2.8832 10.8706 10.8706 12.1582 12.1582 13.0033 13.0033 14.0791 14.0791 15.4432 15.4432 k =-0.1679 0.4416 1.0359 ( 5637 PWs) bands (ev): -10.5979 -10.5979 -10.3242 -10.3242 -0.8049 -0.8049 -0.4515 -0.4515 1.0894 1.0894 1.7774 1.7774 2.3826 2.3826 2.9308 2.9308 10.8403 10.8403 12.2919 12.2919 13.1424 13.1424 14.1236 14.1236 15.5279 15.5279 k =-0.1732 0.4554 1.0211 ( 5633 PWs) bands (ev): -10.6193 -10.6193 -10.3398 -10.3398 -0.8247 -0.8247 -0.4622 -0.4622 1.0800 1.0800 1.8448 1.8448 2.4538 2.4538 2.9847 2.9847 10.8092 10.8092 12.4252 12.4252 13.2870 13.2870 14.1623 14.1623 15.6106 15.6106 k =-0.1785 0.4693 1.0063 ( 5627 PWs) bands (ev): -10.6399 -10.6399 -10.3550 -10.3550 -0.8439 -0.8439 -0.4731 -0.4731 1.0688 1.0688 1.9061 1.9061 2.5270 2.5270 3.0449 3.0449 10.7780 10.7780 12.5569 12.5569 13.4358 13.4358 14.1938 14.1938 15.6286 15.6286 k =-0.1837 0.4832 0.9914 ( 5633 PWs) bands (ev): -10.6596 -10.6596 -10.3697 -10.3697 -0.8625 -0.8625 -0.4840 -0.4840 1.0564 1.0564 1.9607 1.9607 2.6020 2.6020 3.1106 3.1106 10.7471 10.7471 12.6857 12.6857 13.5876 13.5876 14.2161 14.2161 15.5078 15.5078 k =-0.1890 0.4970 0.9766 ( 5629 PWs) bands (ev): -10.6784 -10.6784 -10.3838 -10.3838 -0.8804 -0.8804 -0.4948 -0.4948 1.0433 1.0433 2.0082 2.0082 2.6785 2.6785 3.1808 3.1808 10.7169 10.7169 12.8100 12.8100 13.7413 13.7413 14.2258 14.2258 15.3728 15.3728 k =-0.1943 0.5109 0.9618 ( 5627 PWs) bands (ev): -10.6962 -10.6962 -10.3973 -10.3973 -0.8975 -0.8975 -0.5054 -0.5054 1.0299 1.0299 2.0488 2.0488 2.7561 2.7561 3.2543 3.2543 10.6878 10.6878 12.9281 12.9281 13.8952 13.8952 14.2180 14.2180 15.2626 15.2626 k =-0.1996 0.5247 0.9470 ( 5635 PWs) bands (ev): -10.7130 -10.7130 -10.4101 -10.4101 -0.9137 -0.9137 -0.5156 -0.5156 1.0165 1.0165 2.0827 2.0827 2.8343 2.8343 3.3298 3.3298 10.6599 10.6599 13.0382 13.0382 14.0462 14.0462 14.1889 14.1889 15.1897 15.1897 k =-0.2048 0.5386 0.9321 ( 5631 PWs) bands (ev): -10.7287 -10.7287 -10.4222 -10.4222 -0.9290 -0.9290 -0.5254 -0.5254 1.0034 1.0034 2.1109 2.1109 2.9121 2.9121 3.4057 3.4057 10.6334 10.6334 13.1383 13.1383 14.1229 14.1229 14.2055 14.2055 15.1598 15.1598 k =-0.2101 0.5525 0.9173 ( 5628 PWs) bands (ev): -10.7433 -10.7433 -10.4335 -10.4335 -0.9433 -0.9433 -0.5347 -0.5347 0.9908 0.9908 2.1340 2.1340 2.9887 2.9887 3.4809 3.4809 10.6086 10.6086 13.2268 13.2268 14.0512 14.0512 14.3424 14.3424 15.1716 15.1716 k =-0.2154 0.5663 0.9025 ( 5626 PWs) bands (ev): -10.7568 -10.7568 -10.4439 -10.4439 -0.9565 -0.9565 -0.5435 -0.5435 0.9788 0.9788 2.1528 2.1528 3.0630 3.0630 3.5540 3.5540 10.5856 10.5856 13.3018 13.3018 13.9636 13.9636 14.4697 14.4697 15.2176 15.2176 k =-0.2206 0.5802 0.8876 ( 5622 PWs) bands (ev): -10.7691 -10.7691 -10.4535 -10.4535 -0.9686 -0.9686 -0.5516 -0.5516 0.9677 0.9677 2.1681 2.1681 3.1340 3.1340 3.6239 3.6239 10.5644 10.5644 13.3615 13.3615 13.8733 13.8733 14.5736 14.5736 15.2664 15.2664 k =-0.2259 0.5940 0.8728 ( 5624 PWs) bands (ev): -10.7802 -10.7802 -10.4622 -10.4622 -0.9795 -0.9795 -0.5590 -0.5590 0.9574 0.9574 2.1804 2.1804 3.2006 3.2006 3.6896 3.6896 10.5452 10.5452 13.4027 13.4027 13.7907 13.7907 14.6385 14.6385 15.2290 15.2290 k =-0.2312 0.6079 0.8580 ( 5622 PWs) bands (ev): -10.7901 -10.7901 -10.4699 -10.4699 -0.9893 -0.9893 -0.5656 -0.5656 0.9482 0.9482 2.1902 2.1902 3.2620 3.2620 3.7500 3.7500 10.5281 10.5281 13.4200 13.4200 13.7264 13.7264 14.6524 14.6524 15.2219 15.2219 k =-0.2365 0.6218 0.8432 ( 5619 PWs) bands (ev): -10.7987 -10.7987 -10.4766 -10.4766 -0.9978 -0.9978 -0.5715 -0.5715 0.9400 0.9400 2.1980 2.1980 3.3172 3.3172 3.8043 3.8043 10.5131 10.5131 13.4088 13.4088 13.6895 13.6895 14.6244 14.6244 15.2529 15.2529 k =-0.2417 0.6356 0.8283 ( 5623 PWs) bands (ev): -10.8060 -10.8060 -10.4824 -10.4824 -1.0051 -1.0051 -0.5765 -0.5765 0.9330 0.9330 2.2042 2.2042 3.3654 3.3654 3.8517 3.8517 10.5003 10.5003 13.3748 13.3748 13.6777 13.6777 14.5769 14.5769 15.2995 15.2995 k =-0.2470 0.6495 0.8135 ( 5623 PWs) bands (ev): -10.8120 -10.8120 -10.4871 -10.4871 -1.0110 -1.0110 -0.5806 -0.5806 0.9272 0.9272 2.2088 2.2088 3.4058 3.4058 3.8914 3.8914 10.4898 10.4898 13.3324 13.3324 13.6791 13.6791 14.5268 14.5268 15.3455 15.3455 k =-0.2523 0.6633 0.7987 ( 5620 PWs) bands (ev): -10.8167 -10.8167 -10.4909 -10.4909 -1.0157 -1.0157 -0.5839 -0.5839 0.9227 0.9227 2.2123 2.2123 3.4380 3.4380 3.9230 3.9230 10.4816 10.4816 13.2929 13.2929 13.6848 13.6848 14.4829 14.4829 15.3834 15.3834 k =-0.2575 0.6772 0.7838 ( 5618 PWs) bands (ev): -10.8200 -10.8200 -10.4935 -10.4935 -1.0190 -1.0190 -0.5862 -0.5862 0.9194 0.9194 2.2146 2.2146 3.4613 3.4613 3.9459 3.9459 10.4757 10.4757 13.2620 13.2620 13.6904 13.6904 14.4493 14.4493 15.4106 15.4106 k =-0.2628 0.6911 0.7690 ( 5621 PWs) bands (ev): -10.8220 -10.8220 -10.4951 -10.4951 -1.0211 -1.0211 -0.5876 -0.5876 0.9174 0.9174 2.2160 2.2160 3.4754 3.4754 3.9598 3.9598 10.4721 10.4721 13.2426 13.2426 13.6942 13.6942 14.4285 14.4285 15.4269 15.4269 k =-0.2681 0.7049 0.7542 ( 5619 PWs) bands (ev): -10.8227 -10.8227 -10.4956 -10.4956 -1.0217 -1.0217 -0.5881 -0.5881 0.9168 0.9168 2.2164 2.2164 3.4802 3.4802 3.9644 3.9644 10.4709 10.4709 13.2360 13.2360 13.6955 13.6955 14.4215 14.4215 15.4322 15.4322 k =-0.2681 0.7049 0.7542 ( 5619 PWs) bands (ev): -10.8227 -10.8227 -10.4956 -10.4956 -1.0217 -1.0217 -0.5881 -0.5881 0.9168 0.9168 2.2164 2.2164 3.4802 3.4802 3.9644 3.9644 10.4709 10.4709 13.2360 13.2360 13.6955 13.6955 14.4215 14.4215 15.4322 15.4322 k =-0.2628 0.6911 0.7394 ( 5617 PWs) bands (ev): -10.8253 -10.8253 -10.4825 -10.4825 -1.0334 -1.0334 -0.6099 -0.6099 0.8885 0.8885 2.2513 2.2513 3.4868 3.4868 3.9671 3.9671 10.4876 10.4876 13.2485 13.2485 13.6927 13.6927 14.3747 14.3747 15.3801 15.3801 k =-0.2576 0.6773 0.7246 ( 5617 PWs) bands (ev): -10.8296 -10.8296 -10.4709 -10.4709 -1.0396 -1.0396 -0.6268 -0.6268 0.8599 0.8599 2.2856 2.2856 3.4924 3.4924 3.9689 3.9689 10.5109 10.5109 13.2527 13.2527 13.6978 13.6978 14.3198 14.3198 15.3294 15.3294 k =-0.2523 0.6635 0.7098 ( 5621 PWs) bands (ev): -10.8355 -10.8355 -10.4608 -10.4608 -1.0406 -1.0406 -0.6386 -0.6386 0.8310 0.8310 2.3194 2.3194 3.4969 3.4969 3.9701 3.9701 10.5408 10.5408 13.2501 13.2501 13.7091 13.7091 14.2578 14.2578 15.2794 15.2794 k =-0.2471 0.6496 0.6950 ( 5615 PWs) bands (ev): -10.8430 -10.8430 -10.4522 -10.4522 -1.0363 -1.0363 -0.6453 -0.6453 0.8020 0.8020 2.3523 2.3523 3.5004 3.5004 3.9704 3.9704 10.5772 10.5772 13.2427 13.2427 13.7244 13.7244 14.1900 14.1900 15.2297 15.2297 k =-0.2418 0.6358 0.6802 ( 5611 PWs) bands (ev): -10.8522 -10.8522 -10.4453 -10.4453 -1.0270 -1.0270 -0.6467 -0.6467 0.7731 0.7731 2.3844 2.3844 3.5029 3.5029 3.9700 3.9700 10.6199 10.6199 13.2323 13.2323 13.7418 13.7418 14.1175 14.1175 15.1795 15.1795 k =-0.2365 0.6220 0.6655 ( 5623 PWs) bands (ev): -10.8629 -10.8629 -10.4399 -10.4399 -1.0127 -1.0127 -0.6429 -0.6429 0.7445 0.7445 2.4156 2.4156 3.5044 3.5044 3.9689 3.9689 10.6688 10.6688 13.2203 13.2203 13.7595 13.7595 14.0416 14.0416 15.1285 15.1285 k =-0.2313 0.6082 0.6507 ( 5623 PWs) bands (ev): -10.8751 -10.8751 -10.4362 -10.4362 -0.9939 -0.9939 -0.6338 -0.6338 0.7166 0.7166 2.4457 2.4457 3.5048 3.5048 3.9670 3.9670 10.7238 10.7238 13.2078 13.2078 13.7760 13.7760 13.9638 13.9638 15.0763 15.0763 k =-0.2260 0.5943 0.6359 ( 5617 PWs) bands (ev): -10.8889 -10.8889 -10.4341 -10.4341 -0.9708 -0.9708 -0.6194 -0.6194 0.6896 0.6896 2.4747 2.4747 3.5042 3.5042 3.9645 3.9645 10.7847 10.7847 13.1954 13.1954 13.7878 13.7878 13.8876 13.8876 15.0228 15.0228 k =-0.2208 0.5805 0.6211 ( 5625 PWs) bands (ev): -10.9041 -10.9041 -10.4335 -10.4335 -0.9440 -0.9440 -0.5996 -0.5996 0.6639 0.6639 2.5026 2.5026 3.5026 3.5026 3.9612 3.9612 10.8514 10.8514 13.1834 13.1834 13.7715 13.7715 13.8373 13.8373 14.9679 14.9679 k =-0.2155 0.5667 0.6063 ( 5623 PWs) bands (ev): -10.9206 -10.9206 -10.4345 -10.4345 -0.9138 -0.9138 -0.5744 -0.5744 0.6401 0.6401 2.5292 2.5292 3.5001 3.5001 3.9574 3.9574 10.9237 10.9237 13.1719 13.1719 13.7023 13.7023 13.8382 13.8382 14.9117 14.9117 k =-0.2103 0.5529 0.5915 ( 5627 PWs) bands (ev): -10.9384 -10.9384 -10.4370 -10.4370 -0.8811 -0.8811 -0.5437 -0.5437 0.6186 0.6186 2.5545 2.5545 3.4966 3.4966 3.9529 3.9529 11.0014 11.0014 13.1607 13.1607 13.6216 13.6216 13.8500 13.8500 14.8543 14.8543 k =-0.2050 0.5391 0.5767 ( 5627 PWs) bands (ev): -10.9574 -10.9574 -10.4409 -10.4409 -0.8466 -0.8466 -0.5075 -0.5075 0.6001 0.6001 2.5786 2.5786 3.4923 3.4923 3.9478 3.9478 11.0843 11.0843 13.1497 13.1497 13.5391 13.5391 13.8637 13.8637 14.7959 14.7959 k =-0.1997 0.5252 0.5619 ( 5623 PWs) bands (ev): -10.9775 -10.9775 -10.4463 -10.4463 -0.8114 -0.8114 -0.4657 -0.4657 0.5853 0.5853 2.6015 2.6015 3.4871 3.4871 3.9422 3.9422 11.1721 11.1721 13.1383 13.1383 13.4566 13.4566 13.8789 13.8789 14.7366 14.7366 k =-0.1945 0.5114 0.5471 ( 5623 PWs) bands (ev): -10.9987 -10.9987 -10.4530 -10.4530 -0.7763 -0.7763 -0.4182 -0.4182 0.5750 0.5750 2.6230 2.6230 3.4812 3.4812 3.9360 3.9360 11.2647 11.2647 13.1263 13.1263 13.3748 13.3748 13.8958 13.8958 14.6766 14.6766 k =-0.1892 0.4976 0.5324 ( 5621 PWs) bands (ev): -11.0207 -11.0207 -10.4610 -10.4610 -0.7427 -0.7427 -0.3648 -0.3648 0.5700 0.5700 2.6434 2.6434 3.4746 3.4746 3.9294 3.9294 11.3616 11.3616 13.1131 13.1131 13.2943 13.2943 13.9153 13.9153 14.6162 14.6162 k =-0.1840 0.4838 0.5176 ( 5621 PWs) bands (ev): -11.0436 -11.0436 -10.4702 -10.4702 -0.7115 -0.7115 -0.3058 -0.3058 0.5713 0.5713 2.6626 2.6626 3.4673 3.4673 3.9223 3.9223 11.4626 11.4626 13.0982 13.0982 13.2153 13.2153 13.9379 13.9379 14.5556 14.5556 k =-0.1787 0.4700 0.5028 ( 5621 PWs) bands (ev): -11.0672 -11.0672 -10.4805 -10.4805 -0.6839 -0.6839 -0.2411 -0.2411 0.5796 0.5796 2.6806 2.6806 3.4595 3.4595 3.9148 3.9148 11.5672 11.5672 13.0810 13.0810 13.1388 13.1388 13.9643 13.9643 14.4949 14.4949 k =-0.1735 0.4561 0.4880 ( 5621 PWs) bands (ev): -11.0914 -11.0914 -10.4918 -10.4918 -0.6606 -0.6606 -0.1710 -0.1710 0.5958 0.5958 2.6977 2.6977 3.4512 3.4512 3.9070 3.9070 11.6748 11.6748 13.0545 13.0545 13.0720 13.0720 13.9949 13.9949 14.4344 14.4344 k =-0.1682 0.4423 0.4732 ( 5613 PWs) bands (ev): -11.1162 -11.1162 -10.5040 -10.5040 -0.6424 -0.6424 -0.0959 -0.0959 0.6204 0.6204 2.7138 2.7138 3.4425 3.4425 3.8988 3.8988 11.7846 11.7846 12.9896 12.9896 13.0444 13.0444 14.0298 14.0298 14.3742 14.3742 k =-0.1629 0.4285 0.4584 ( 5623 PWs) bands (ev): -11.1413 -11.1413 -10.5171 -10.5171 -0.6295 -0.6295 -0.0161 -0.0161 0.6537 0.6537 2.7291 2.7291 3.4335 3.4335 3.8902 3.8902 11.8955 11.8955 12.9227 12.9227 13.0208 13.0208 14.0690 14.0690 14.3146 14.3146 k =-0.1577 0.4147 0.4436 ( 5623 PWs) bands (ev): -11.1668 -11.1668 -10.5310 -10.5310 -0.6219 -0.6219 0.0680 0.0680 0.6958 0.6958 2.7438 2.7438 3.4244 3.4244 3.8815 3.8815 12.0052 12.0052 12.8613 12.8613 12.9956 12.9956 14.1118 14.1118 14.2562 14.2562 k =-0.1524 0.4008 0.4288 ( 5619 PWs) bands (ev): -11.1924 -11.1924 -10.5454 -10.5454 -0.6196 -0.6196 0.1558 0.1558 0.7465 0.7465 2.7580 2.7580 3.4151 3.4151 3.8725 3.8725 12.1103 12.1103 12.8090 12.8090 12.9687 12.9687 14.1532 14.1532 14.2036 14.2036 k =-0.1472 0.3870 0.4141 ( 5619 PWs) bands (ev): -11.2181 -11.2181 -10.5605 -10.5605 -0.6222 -0.6222 0.2468 0.2468 0.8052 0.8052 2.7719 2.7719 3.4058 3.4058 3.8633 3.8633 12.2037 12.2037 12.7725 12.7725 12.9402 12.9402 14.1317 14.1317 14.2174 14.2174 k =-0.1419 0.3732 0.3993 ( 5611 PWs) bands (ev): -11.2439 -11.2439 -10.5760 -10.5760 -0.6289 -0.6289 0.3406 0.3406 0.8713 0.8713 2.7857 2.7857 3.3966 3.3966 3.8539 3.8539 12.2733 12.2733 12.7632 12.7632 12.9105 12.9105 14.0768 14.0768 14.2673 14.2673 k =-0.1367 0.3594 0.3845 ( 5617 PWs) bands (ev): -11.2695 -11.2695 -10.5918 -10.5918 -0.6393 -0.6393 0.4367 0.4367 0.9441 0.9441 2.7996 2.7996 3.3878 3.3878 3.8444 3.8444 12.3060 12.3060 12.7932 12.7932 12.8805 12.8805 14.0207 14.0207 14.3194 14.3194 k =-0.1314 0.3456 0.3697 ( 5621 PWs) bands (ev): -11.2950 -11.2950 -10.6079 -10.6079 -0.6528 -0.6528 0.5344 0.5344 1.0227 1.0227 2.8139 2.8139 3.3793 3.3793 3.8348 3.8348 12.3013 12.3013 12.8393 12.8393 12.8732 12.8732 13.9650 13.9650 14.3699 14.3699 k =-0.1262 0.3317 0.3549 ( 5613 PWs) bands (ev): -11.3202 -11.3202 -10.6242 -10.6242 -0.6687 -0.6687 0.6333 0.6333 1.1062 1.1062 2.8289 2.8289 3.3713 3.3713 3.8252 3.8252 12.2718 12.2718 12.8128 12.8128 12.9639 12.9639 13.9099 13.9099 14.4156 14.4156 k =-0.1209 0.3179 0.3401 ( 5617 PWs) bands (ev): -11.3450 -11.3450 -10.6405 -10.6405 -0.6865 -0.6865 0.7326 0.7326 1.1938 1.1938 2.8450 2.8450 3.3641 3.3641 3.8155 3.8155 12.2294 12.2294 12.7807 12.7807 13.0726 13.0726 13.8557 13.8557 14.4521 14.4521 k =-0.1156 0.3041 0.3253 ( 5619 PWs) bands (ev): -11.3693 -11.3693 -10.6568 -10.6568 -0.7057 -0.7057 0.8319 0.8319 1.2846 1.2846 2.8624 2.8624 3.3577 3.3577 3.8059 3.8059 12.1805 12.1805 12.7481 12.7481 13.1857 13.1857 13.8026 13.8026 14.4739 14.4739 k =-0.1104 0.2903 0.3105 ( 5609 PWs) bands (ev): -11.3931 -11.3931 -10.6730 -10.6730 -0.7259 -0.7259 0.9304 0.9304 1.3777 1.3777 2.8814 2.8814 3.3524 3.3524 3.7963 3.7963 12.1287 12.1287 12.7156 12.7156 13.2964 13.2964 13.7515 13.7515 14.4747 14.4747 k =-0.1051 0.2764 0.2958 ( 5605 PWs) bands (ev): -11.4163 -11.4163 -10.6891 -10.6891 -0.7467 -0.7467 1.0274 1.0274 1.4723 1.4723 2.9026 2.9026 3.3484 3.3484 3.7868 3.7868 12.0753 12.0753 12.6833 12.6833 13.3967 13.3967 13.7051 13.7051 14.4482 14.4482 k =-0.0999 0.2626 0.2810 ( 5605 PWs) bands (ev): -11.4389 -11.4389 -10.7048 -10.7048 -0.7678 -0.7678 1.1222 1.1222 1.5675 1.5675 2.9263 2.9263 3.3459 3.3459 3.7774 3.7774 12.0215 12.0215 12.6513 12.6513 13.4715 13.4715 13.6737 13.6737 14.3907 14.3907 k =-0.0946 0.2488 0.2662 ( 5609 PWs) bands (ev): -11.4607 -11.4607 -10.7202 -10.7202 -0.7890 -0.7890 1.2140 1.2140 1.6624 1.6624 2.9528 2.9528 3.3452 3.3452 3.7682 3.7682 11.9675 11.9675 12.6199 12.6199 13.4910 13.4910 13.6813 13.6813 14.3032 14.3032 k =-0.0894 0.2350 0.2514 ( 5609 PWs) bands (ev): -11.4816 -11.4816 -10.7352 -10.7352 -0.8099 -0.8099 1.3021 1.3021 1.7561 1.7561 2.9825 2.9825 3.3466 3.3466 3.7592 3.7592 11.9137 11.9137 12.5891 12.5891 13.4581 13.4581 13.7194 13.7194 14.1905 14.1905 k =-0.0841 0.2212 0.2366 ( 5609 PWs) bands (ev): -11.5017 -11.5017 -10.7497 -10.7497 -0.8304 -0.8304 1.3857 1.3857 1.8477 1.8477 3.0156 3.0156 3.3503 3.3503 3.7504 3.7504 11.8600 11.8600 12.5590 12.5590 13.4032 13.4032 13.7522 13.7522 14.0601 14.0601 k =-0.0788 0.2073 0.2218 ( 5617 PWs) bands (ev): -11.5208 -11.5208 -10.7637 -10.7637 -0.8503 -0.8503 1.4641 1.4641 1.9363 1.9363 3.0522 3.0522 3.3567 3.3567 3.7419 3.7419 11.8065 11.8065 12.5295 12.5295 13.3384 13.3384 13.7634 13.7634 13.9219 13.9219 k =-0.0736 0.1935 0.2070 ( 5611 PWs) bands (ev): -11.5390 -11.5390 -10.7770 -10.7770 -0.8695 -0.8695 1.5368 1.5368 2.0209 2.0209 3.0923 3.0923 3.3662 3.3662 3.7336 3.7336 11.7532 11.7532 12.5007 12.5007 13.2670 13.2670 13.7262 13.7262 13.8073 13.8073 k =-0.0683 0.1797 0.1922 ( 5607 PWs) bands (ev): -11.5561 -11.5561 -10.7897 -10.7897 -0.8878 -0.8878 1.6033 1.6033 2.1007 2.1007 3.1354 3.1354 3.3790 3.3790 3.7256 3.7256 11.7000 11.7000 12.4724 12.4724 13.1904 13.1904 13.6003 13.6003 13.7657 13.7657 k =-0.0631 0.1659 0.1775 ( 5607 PWs) bands (ev): -11.5722 -11.5722 -10.8016 -10.8016 -0.9052 -0.9052 1.6634 1.6634 2.1750 2.1750 3.1811 3.1811 3.3954 3.3954 3.7180 3.7180 11.6471 11.6471 12.4445 12.4445 13.1104 13.1104 13.4570 13.4570 13.7350 13.7350 k =-0.0578 0.1520 0.1627 ( 5603 PWs) bands (ev): -11.5871 -11.5871 -10.8128 -10.8128 -0.9214 -0.9214 1.7170 1.7170 2.2430 2.2430 3.2285 3.2285 3.4156 3.4156 3.7106 3.7106 11.5944 11.5944 12.4168 12.4168 13.0289 13.0289 13.3167 13.3167 13.7028 13.7028 k =-0.0526 0.1382 0.1479 ( 5607 PWs) bands (ev): -11.6008 -11.6008 -10.8231 -10.8231 -0.9365 -0.9365 1.7641 1.7641 2.3044 2.3044 3.2764 3.2764 3.4397 3.4397 3.7037 3.7037 11.5422 11.5422 12.3890 12.3890 12.9480 12.9480 13.1839 13.1839 13.6706 13.6706 k =-0.0473 0.1244 0.1331 ( 5603 PWs) bands (ev): -11.6133 -11.6133 -10.8326 -10.8326 -0.9504 -0.9504 1.8050 1.8050 2.3587 2.3587 3.3235 3.3235 3.4675 3.4675 3.6970 3.6970 11.4910 11.4910 12.3606 12.3606 12.8700 12.8700 13.0613 13.0613 13.6402 13.6402 k =-0.0421 0.1106 0.1183 ( 5595 PWs) bands (ev): -11.6246 -11.6246 -10.8412 -10.8412 -0.9629 -0.9629 1.8400 1.8400 2.4059 2.4059 3.3687 3.3687 3.4982 3.4982 3.6908 3.6908 11.4413 11.4413 12.3315 12.3315 12.7970 12.7970 12.9512 12.9512 13.6124 13.6124 k =-0.0368 0.0968 0.1035 ( 5585 PWs) bands (ev): -11.6347 -11.6347 -10.8489 -10.8489 -0.9741 -0.9741 1.8696 1.8696 2.4461 2.4461 3.4109 3.4109 3.5306 3.5306 3.6851 3.6851 11.3939 11.3939 12.3011 12.3011 12.7305 12.7305 12.8551 12.8551 13.5879 13.5879 k =-0.0315 0.0829 0.0887 ( 5581 PWs) bands (ev): -11.6434 -11.6434 -10.8555 -10.8555 -0.9839 -0.9839 1.8942 1.8942 2.4797 2.4797 3.4495 3.4495 3.5629 3.5629 3.6801 3.6801 11.3496 11.3496 12.2698 12.2698 12.6717 12.6717 12.7742 12.7742 13.5667 13.5667 k =-0.0263 0.0691 0.0739 ( 5575 PWs) bands (ev): -11.6508 -11.6508 -10.8613 -10.8613 -0.9922 -0.9922 1.9142 1.9142 2.5070 2.5070 3.4844 3.4844 3.5921 3.5921 3.6766 3.6766 11.3097 11.3097 12.2383 12.2383 12.6215 12.6215 12.7088 12.7088 13.5489 13.5489 k =-0.0210 0.0553 0.0592 ( 5559 PWs) bands (ev): -11.6569 -11.6569 -10.8659 -10.8659 -0.9991 -0.9991 1.9300 1.9300 2.5285 2.5285 3.5154 3.5154 3.6142 3.6142 3.6767 3.6767 11.2751 11.2751 12.2082 12.2082 12.5802 12.5802 12.6584 12.6584 13.5344 13.5344 k =-0.0158 0.0415 0.0444 ( 5557 PWs) bands (ev): -11.6617 -11.6617 -10.8696 -10.8696 -1.0044 -1.0044 1.9419 1.9419 2.5447 2.5447 3.5424 3.5424 3.6246 3.6246 3.6828 3.6828 11.2469 11.2469 12.1815 12.1815 12.5481 12.5481 12.6215 12.6215 13.5233 13.5233 k =-0.0105 0.0276 0.0296 ( 5549 PWs) bands (ev): -11.6651 -11.6651 -10.8722 -10.8722 -1.0083 -1.0083 1.9502 1.9502 2.5560 2.5560 3.5652 3.5652 3.6242 3.6242 3.6928 3.6928 11.2260 11.2260 12.1605 12.1605 12.5252 12.5252 12.5966 12.5966 13.5153 13.5153 k =-0.0053 0.0138 0.0148 ( 5553 PWs) bands (ev): -11.6672 -11.6672 -10.8738 -10.8738 -1.0106 -1.0106 1.9551 1.9551 2.5626 2.5626 3.5833 3.5833 3.6180 3.6180 3.7009 3.7009 11.2132 11.2132 12.1471 12.1471 12.5114 12.5114 12.5823 12.5823 13.5106 13.5106 k = 0.0000 0.0000 0.0000 ( 5553 PWs) bands (ev): -11.6679 -11.6679 -10.8744 -10.8744 -1.0114 -1.0114 1.9568 1.9568 2.5648 2.5648 3.5923 3.5923 3.6127 3.6127 3.7039 3.7039 11.2089 11.2089 12.1425 12.1425 12.5068 12.5068 12.5776 12.5776 13.5090 13.5090 k = 0.0000 0.0000 0.0000 ( 5553 PWs) bands (ev): -11.6679 -11.6679 -10.8744 -10.8744 -1.0114 -1.0114 1.9568 1.9568 2.5648 2.5648 3.5923 3.5923 3.6127 3.6127 3.7039 3.7039 11.2089 11.2089 12.1425 12.1425 12.5068 12.5068 12.5776 12.5776 13.5090 13.5090 k = 0.0192 0.0073-0.0000 ( 5553 PWs) bands (ev): -11.6672 -11.6672 -10.8752 -10.8752 -1.0086 -1.0086 1.9550 1.9550 2.5647 2.5647 3.5849 3.5849 3.6169 3.6169 3.7043 3.7043 11.2132 11.2132 12.1349 12.1349 12.5162 12.5162 12.5711 12.5711 13.5194 13.5194 k = 0.0385 0.0146-0.0000 ( 5553 PWs) bands (ev): -11.6654 -11.6654 -10.8778 -10.8778 -1.0004 -1.0004 1.9497 1.9497 2.5644 2.5644 3.5686 3.5686 3.6237 3.6237 3.7053 3.7053 11.2262 11.2262 12.1141 12.1141 12.5421 12.5421 12.5526 12.5526 13.5495 13.5495 k = 0.0577 0.0219-0.0000 ( 5561 PWs) bands (ev): -11.6623 -11.6623 -10.8820 -10.8820 -0.9867 -0.9867 1.9408 1.9408 2.5639 2.5639 3.5463 3.5463 3.6303 3.6303 3.7071 3.7071 11.2476 11.2476 12.0844 12.0844 12.5244 12.5244 12.5802 12.5802 13.5970 13.5970 k = 0.0769 0.0293-0.0000 ( 5573 PWs) bands (ev): -11.6579 -11.6579 -10.8879 -10.8879 -0.9676 -0.9676 1.9283 1.9283 2.5633 2.5633 3.5186 3.5186 3.6366 3.6366 3.7095 3.7095 11.2769 11.2769 12.0498 12.0498 12.4897 12.4897 12.6267 12.6267 13.6588 13.6588 k = 0.0962 0.0366 0.0000 ( 5569 PWs) bands (ev): -11.6524 -11.6524 -10.8955 -10.8955 -0.9432 -0.9432 1.9120 1.9120 2.5625 2.5625 3.4855 3.4855 3.6429 3.6429 3.7126 3.7126 11.3133 11.3133 12.0127 12.0127 12.4514 12.4514 12.6788 12.6788 13.7319 13.7319 k = 0.1154 0.0439-0.0000 ( 5569 PWs) bands (ev): -11.6456 -11.6456 -10.9046 -10.9046 -0.9134 -0.9134 1.8918 1.8918 2.5617 2.5617 3.4474 3.4474 3.6495 3.6495 3.7162 3.7162 11.3560 11.3560 11.9749 11.9749 12.4122 12.4122 12.7347 12.7347 13.8138 13.8138 k = 0.1346 0.0512 0.0000 ( 5569 PWs) bands (ev): -11.6376 -11.6376 -10.9152 -10.9152 -0.8785 -0.8785 1.8675 1.8675 2.5609 2.5609 3.4050 3.4050 3.6564 3.6564 3.7203 3.7203 11.4038 11.4038 11.9373 11.9373 12.3744 12.3744 12.7932 12.7932 13.9023 13.9023 k = 0.1538 0.0585 0.0000 ( 5577 PWs) bands (ev): -11.6285 -11.6285 -10.9274 -10.9274 -0.8385 -0.8385 1.8389 1.8389 2.5601 2.5601 3.3588 3.3588 3.6637 3.6637 3.7249 3.7249 11.4549 11.4549 11.9007 11.9007 12.3403 12.3403 12.8536 12.8536 13.9958 13.9958 k = 0.1731 0.0658-0.0000 ( 5613 PWs) bands (ev): -11.6182 -11.6182 -10.9409 -10.9409 -0.7935 -0.7935 1.8059 1.8059 2.5595 2.5595 3.3097 3.3097 3.6714 3.6714 3.7297 3.7297 11.5074 11.5074 11.8653 11.8653 12.3122 12.3122 12.9152 12.9152 14.0925 14.0925 k = 0.1923 0.0731 0.0000 ( 5613 PWs) bands (ev): -11.6067 -11.6067 -10.9558 -10.9558 -0.7436 -0.7436 1.7681 1.7681 2.5590 2.5590 3.2585 3.2585 3.6794 3.6794 3.7349 3.7349 11.5585 11.5585 11.8316 11.8316 12.2928 12.2928 12.9773 12.9773 14.1910 14.1910 k = 0.2115 0.0804-0.0000 ( 5605 PWs) bands (ev): -11.5942 -11.5942 -10.9719 -10.9719 -0.6890 -0.6890 1.7254 1.7254 2.5588 2.5588 3.2063 3.2063 3.6876 3.6876 3.7402 3.7402 11.6050 11.6050 11.7997 11.7997 12.2851 12.2851 13.0394 13.0394 14.2900 14.2900 k = 0.2308 0.0878 0.0000 ( 5617 PWs) bands (ev): -11.5806 -11.5806 -10.9892 -10.9892 -0.6299 -0.6299 1.6775 1.6775 2.5590 2.5590 3.1537 3.1537 3.6960 3.6960 3.7456 3.7456 11.6434 11.6434 11.7697 11.7697 12.2922 12.2922 13.1008 13.1008 14.3879 14.3879 k = 0.2500 0.0951 0.0000 ( 5625 PWs) bands (ev): -11.5659 -11.5659 -11.0076 -11.0076 -0.5665 -0.5665 1.6245 1.6245 2.5596 2.5596 3.1017 3.1017 3.7045 3.7045 3.7510 3.7510 11.6710 11.6710 11.7417 11.7417 12.3166 12.3166 13.1610 13.1610 14.4833 14.4833 k = 0.2692 0.1024-0.0000 ( 5625 PWs) bands (ev): -11.5503 -11.5503 -11.0270 -11.0270 -0.4988 -0.4988 1.5661 1.5661 2.5607 2.5607 3.0509 3.0509 3.7130 3.7130 3.7562 3.7562 11.6867 11.6867 11.7160 11.7160 12.3585 12.3585 13.2192 13.2192 14.5748 14.5748 k = 0.2885 0.1097-0.0000 ( 5617 PWs) bands (ev): -11.5337 -11.5337 -11.0473 -11.0473 -0.4272 -0.4272 1.5024 1.5024 2.5625 2.5625 3.0021 3.0021 3.7214 3.7214 3.7613 3.7613 11.6920 11.6920 11.6924 11.6924 12.4161 12.4161 13.2744 13.2744 14.6609 14.6609 k = 0.3077 0.1170 0.0000 ( 5621 PWs) bands (ev): -11.5161 -11.5161 -11.0684 -11.0684 -0.3519 -0.3519 1.4335 1.4335 2.5650 2.5650 2.9557 2.9557 3.7296 3.7296 3.7661 3.7661 11.6711 11.6711 11.6891 11.6891 12.4866 12.4866 13.3256 13.3256 14.7401 14.7401 k = 0.3269 0.1243-0.0000 ( 5622 PWs) bands (ev): -11.4977 -11.4977 -11.0902 -11.0902 -0.2730 -0.2730 1.3597 1.3597 2.5682 2.5682 2.9121 2.9121 3.7374 3.7374 3.7705 3.7705 11.6522 11.6522 11.6809 11.6809 12.5664 12.5664 13.3717 13.3717 14.8113 14.8113 k = 0.3462 0.1316 0.0000 ( 5630 PWs) bands (ev): -11.4785 -11.4785 -11.1126 -11.1126 -0.1908 -0.1908 1.2813 1.2813 2.5725 2.5725 2.8714 2.8714 3.7449 3.7449 3.7745 3.7745 11.6356 11.6356 11.6694 11.6694 12.6527 12.6527 13.4112 13.4112 14.8737 14.8737 k = 0.3654 0.1390-0.0000 ( 5618 PWs) bands (ev): -11.4585 -11.4585 -11.1355 -11.1355 -0.1057 -0.1057 1.1987 1.1987 2.5777 2.5777 2.8339 2.8339 3.7520 3.7520 3.7780 3.7780 11.6213 11.6213 11.6564 11.6564 12.7430 12.7430 13.4428 13.4428 14.9267 14.9267 k = 0.3846 0.1463 0.0000 ( 5626 PWs) bands (ev): -11.4378 -11.4378 -11.1588 -11.1588 -0.0178 -0.0178 1.1124 1.1124 2.5841 2.5841 2.7996 2.7996 3.7585 3.7585 3.7809 3.7809 11.6095 11.6095 11.6431 11.6431 12.8352 12.8352 13.4646 13.4646 14.9704 14.9704 k = 0.4038 0.1536-0.0000 ( 5626 PWs) bands (ev): -11.4164 -11.4164 -11.1825 -11.1825 0.0725 0.0725 1.0230 1.0230 2.5918 2.5918 2.7683 2.7683 3.7644 3.7644 3.7832 3.7832 11.6000 11.6000 11.6302 11.6302 12.9276 12.9276 13.4752 13.4752 15.0054 15.0054 k = 0.4231 0.1609-0.0000 ( 5638 PWs) bands (ev): -11.3945 -11.3945 -11.2063 -11.2063 0.1648 0.1648 0.9309 0.9309 2.6008 2.6008 2.7400 2.7400 3.7697 3.7697 3.7847 3.7847 11.5930 11.5930 11.6184 11.6184 13.0184 13.0184 13.4731 13.4731 15.0332 15.0332 k = 0.4423 0.1682 0.0000 ( 5638 PWs) bands (ev): -11.3720 -11.3720 -11.2303 -11.2303 0.2589 0.2589 0.8368 0.8368 2.6113 2.6113 2.7146 2.7146 3.7743 3.7743 3.7856 3.7856 11.5883 11.5883 11.6081 11.6081 13.1058 13.1058 13.4575 13.4575 15.0555 15.0555 k = 0.4615 0.1755 0.0000 ( 5638 PWs) bands (ev): -11.3491 -11.3491 -11.2543 -11.2543 0.3544 0.3544 0.7412 0.7412 2.6235 2.6235 2.6918 2.6918 3.7781 3.7781 3.7856 3.7856 11.5860 11.5860 11.5995 11.5995 13.1880 13.1880 13.4279 13.4279 15.0747 15.0747 k = 0.4808 0.1828 0.0000 ( 5626 PWs) bands (ev): -11.3258 -11.3258 -11.2783 -11.2783 0.4508 0.4508 0.6447 0.6447 2.6375 2.6375 2.6714 2.6714 3.7812 3.7812 3.7850 3.7850 11.5861 11.5861 11.5929 11.5929 13.2633 13.2633 13.3849 13.3849 15.0934 15.0934 k = 0.5000 0.1901 0.0000 ( 5626 PWs) bands (ev): -11.3022 -11.3022 -11.3022 -11.3022 0.5477 0.5477 0.5477 0.5477 2.6534 2.6534 2.6534 2.6534 3.7835 3.7835 3.7835 3.7835 11.5884 11.5884 11.5884 11.5884 13.3295 13.3295 13.3295 13.3295 15.1144 15.1144 k = 0.5000 0.1901 0.0000 ( 5626 PWs) bands (ev): -11.3022 -11.3022 -11.3022 -11.3022 0.5477 0.5477 0.5477 0.5477 2.6534 2.6534 2.6534 2.6534 3.7835 3.7835 3.7835 3.7835 11.5884 11.5884 11.5884 11.5884 13.3295 13.3295 13.3295 13.3295 15.1144 15.1144 k = 0.4947 0.2040 0.0148 ( 5630 PWs) bands (ev): -11.3016 -11.3016 -11.3015 -11.3015 0.5473 0.5473 0.5484 0.5484 2.6475 2.6475 2.6549 2.6549 3.7772 3.7772 3.7844 3.7844 11.5894 11.5894 11.5974 11.5974 13.3282 13.3282 13.3383 13.3383 15.0849 15.0849 k = 0.4895 0.2179 0.0297 ( 5632 PWs) bands (ev): -11.2999 -11.2999 -11.2994 -11.2994 0.5469 0.5469 0.5497 0.5497 2.6352 2.6352 2.6544 2.6544 3.7638 3.7638 3.7819 3.7819 11.5930 11.5930 11.6239 11.6239 13.3277 13.3277 13.3615 13.3615 15.0077 15.0077 k = 0.4842 0.2317 0.0445 ( 5629 PWs) bands (ev): -11.2972 -11.2972 -11.2960 -11.2960 0.5465 0.5465 0.5515 0.5515 2.6154 2.6154 2.6526 2.6526 3.7428 3.7428 3.7772 3.7772 11.5988 11.5988 11.6678 11.6678 13.3268 13.3268 13.3996 13.3996 14.8982 14.8982 k = 0.4789 0.2456 0.0593 ( 5631 PWs) bands (ev): -11.2933 -11.2933 -11.2912 -11.2912 0.5459 0.5459 0.5539 0.5539 2.5881 2.5881 2.6495 2.6495 3.7143 3.7143 3.7709 3.7709 11.6070 11.6070 11.7286 11.7286 13.3247 13.3247 13.4520 13.4520 14.7703 14.7703 k = 0.4736 0.2594 0.0741 ( 5623 PWs) bands (ev): -11.2884 -11.2884 -11.2850 -11.2850 0.5451 0.5451 0.5568 0.5568 2.5532 2.5532 2.6451 2.6451 3.6792 3.6792 3.7636 3.7636 11.6176 11.6176 11.8057 11.8057 13.3208 13.3208 13.5180 13.5180 14.6336 14.6336 k = 0.4684 0.2733 0.0890 ( 5617 PWs) bands (ev): -11.2823 -11.2823 -11.2775 -11.2775 0.5439 0.5439 0.5602 0.5602 2.5109 2.5109 2.6388 2.6388 3.6383 3.6383 3.7559 3.7559 11.6304 11.6304 11.8983 11.8983 13.3137 13.3137 13.5965 13.5965 14.4943 14.4943 k = 0.4631 0.2872 0.1038 ( 5617 PWs) bands (ev): -11.2753 -11.2753 -11.2687 -11.2687 0.5422 0.5422 0.5638 0.5638 2.4616 2.4616 2.6302 2.6302 3.5928 3.5928 3.7483 3.7483 11.6455 11.6455 12.0056 12.0056 13.3015 13.3015 13.6860 13.6860 14.3578 14.3578 k = 0.4578 0.3010 0.1186 ( 5621 PWs) bands (ev): -11.2672 -11.2672 -11.2586 -11.2586 0.5399 0.5399 0.5676 0.5676 2.4058 2.4058 2.6186 2.6186 3.5440 3.5440 3.7413 3.7413 11.6629 11.6629 12.1265 12.1265 13.2814 13.2814 13.7847 13.7847 14.2289 14.2289 k = 0.4526 0.3149 0.1335 ( 5611 PWs) bands (ev): -11.2582 -11.2582 -11.2473 -11.2473 0.5367 0.5367 0.5713 0.5713 2.3443 2.3443 2.6032 2.6032 3.4936 3.4936 3.7352 3.7352 11.6825 11.6825 12.2598 12.2598 13.2497 13.2497 13.8899 13.8899 14.1133 14.1133 k = 0.4473 0.3287 0.1483 ( 5615 PWs) bands (ev): -11.2482 -11.2482 -11.2347 -11.2347 0.5325 0.5325 0.5748 0.5748 2.2778 2.2778 2.5831 2.5831 3.4433 3.4433 3.7303 3.7303 11.7043 11.7043 12.4043 12.4043 13.2024 13.2024 13.9895 13.9895 14.0256 14.0256 k = 0.4420 0.3426 0.1631 ( 5617 PWs) bands (ev): -11.2373 -11.2373 -11.2208 -11.2208 0.5269 0.5269 0.5776 0.5776 2.2074 2.2074 2.5573 2.5573 3.3949 3.3949 3.7268 3.7268 11.7283 11.7283 12.5577 12.5577 13.1372 13.1372 13.9365 13.9365 14.1132 14.1132 k = 0.4367 0.3565 0.1779 ( 5617 PWs) bands (ev): -11.2255 -11.2255 -11.2058 -11.2058 0.5197 0.5197 0.5796 0.5796 2.1343 2.1343 2.5249 2.5249 3.3501 3.3501 3.7247 3.7247 11.7545 11.7545 12.7148 12.7148 13.0580 13.0580 13.8848 13.8848 14.2187 14.2187 k = 0.4315 0.3703 0.1928 ( 5617 PWs) bands (ev): -11.2129 -11.2129 -11.1897 -11.1897 0.5103 0.5103 0.5803 0.5803 2.0596 2.0596 2.4854 2.4854 3.3105 3.3105 3.7242 3.7242 11.7828 11.7828 12.8362 12.8362 13.0057 13.0057 13.8536 13.8536 14.3161 14.3161 k = 0.4262 0.3842 0.2076 ( 5621 PWs) bands (ev): -11.1995 -11.1995 -11.1724 -11.1724 0.4982 0.4982 0.5793 0.5793 1.9847 1.9847 2.4385 2.4385 3.2771 3.2771 3.7251 3.7251 11.8133 11.8133 12.7881 12.7881 13.1176 13.1176 13.8391 13.8391 14.4006 14.4006 k = 0.4209 0.3981 0.2224 ( 5621 PWs) bands (ev): -11.1854 -11.1854 -11.1541 -11.1541 0.4828 0.4828 0.5762 0.5762 1.9111 1.9111 2.3849 2.3849 3.2503 3.2503 3.7274 3.7274 11.8458 11.8458 12.6728 12.6728 13.2944 13.2944 13.8373 13.8373 14.4694 14.4694 k = 0.4157 0.4119 0.2373 ( 5625 PWs) bands (ev): -11.1706 -11.1706 -11.1349 -11.1349 0.4635 0.4635 0.5706 0.5706 1.8401 1.8401 2.3253 2.3253 3.2301 3.2301 3.7310 3.7310 11.8804 11.8804 12.5454 12.5454 13.4832 13.4832 13.8450 13.8450 14.5221 14.5221 k = 0.4104 0.4258 0.2521 ( 5619 PWs) bands (ev): -11.1552 -11.1552 -11.1146 -11.1146 0.4393 0.4393 0.5621 0.5621 1.7730 1.7730 2.2614 2.2614 3.2160 3.2160 3.7358 3.7358 11.9170 11.9170 12.4139 12.4139 13.6760 13.6760 13.8605 13.8605 14.5603 14.5603 k = 0.4051 0.4396 0.2669 ( 5621 PWs) bands (ev): -11.1393 -11.1393 -11.0935 -11.0935 0.4096 0.4096 0.5504 0.5504 1.7110 1.7110 2.1949 2.1949 3.2074 3.2074 3.7417 3.7417 11.9556 11.9556 12.2816 12.2816 13.8547 13.8547 13.8969 13.8969 14.5871 14.5871 k = 0.3999 0.4535 0.2817 ( 5629 PWs) bands (ev): -11.1229 -11.1229 -11.0715 -11.0715 0.3737 0.3737 0.5351 0.5351 1.6550 1.6550 2.1275 2.1275 3.2033 3.2033 3.7485 3.7485 11.9961 11.9961 12.1500 12.1500 13.8990 13.8990 14.0689 14.0689 14.6070 14.6070 k = 0.3946 0.4674 0.2966 ( 5625 PWs) bands (ev): -11.1061 -11.1061 -11.0488 -11.0488 0.3311 0.3311 0.5159 0.5159 1.6053 1.6053 2.0613 2.0613 3.2032 3.2032 3.7563 3.7563 12.0202 12.0202 12.0387 12.0387 13.9275 13.9275 14.2483 14.2483 14.6293 14.6293 k = 0.3893 0.4812 0.3114 ( 5625 PWs) bands (ev): -11.0890 -11.0890 -11.0254 -11.0254 0.2817 0.2817 0.4927 0.4927 1.5618 1.5618 1.9982 1.9982 3.2063 3.2063 3.7648 3.7648 11.8934 11.8934 12.0828 12.0828 13.9580 13.9580 14.3924 14.3924 14.6778 14.6778 k = 0.3840 0.4951 0.3262 ( 5625 PWs) bands (ev): -11.0717 -11.0717 -11.0013 -11.0013 0.2259 0.2259 0.4653 0.4653 1.5238 1.5238 1.9401 1.9401 3.2120 3.2120 3.7739 3.7739 11.7699 11.7699 12.1288 12.1288 13.9905 13.9905 14.4635 14.4635 14.7887 14.7887 k = 0.3788 0.5089 0.3411 ( 5625 PWs) bands (ev): -11.0543 -11.0543 -10.9767 -10.9767 0.1643 0.1643 0.4334 0.4334 1.4900 1.4900 1.8889 1.8889 3.2200 3.2200 3.7835 3.7835 11.6503 11.6503 12.1765 12.1765 14.0249 14.0249 14.4768 14.4768 14.9454 14.9454 k = 0.3735 0.5228 0.3559 ( 5629 PWs) bands (ev): -11.0367 -11.0367 -10.9516 -10.9516 0.0977 0.0977 0.3971 0.3971 1.4590 1.4590 1.8462 1.8462 3.2297 3.2297 3.7936 3.7936 11.5350 11.5350 12.2258 12.2258 14.0607 14.0607 14.4656 14.4656 15.1126 15.1126 k = 0.3682 0.5367 0.3707 ( 5629 PWs) bands (ev): -11.0193 -11.0193 -10.9262 -10.9262 0.0272 0.0272 0.3563 0.3563 1.4292 1.4292 1.8134 1.8134 3.2408 3.2408 3.8041 3.8041 11.4244 11.4244 12.2766 12.2766 14.0978 14.0978 14.4429 14.4429 15.2753 15.2753 k = 0.3630 0.5505 0.3855 ( 5631 PWs) bands (ev): -11.0019 -11.0019 -10.9004 -10.9004 -0.0460 -0.0460 0.3112 0.3112 1.3998 1.3998 1.7909 1.7909 3.2530 3.2530 3.8147 3.8147 11.3188 11.3188 12.3289 12.3289 14.1357 14.1357 14.4130 14.4130 15.4266 15.4266 k = 0.3577 0.5644 0.4004 ( 5637 PWs) bands (ev): -10.9848 -10.9848 -10.8744 -10.8744 -0.1209 -0.1209 0.2621 0.2621 1.3703 1.3703 1.7784 1.7784 3.2662 3.2662 3.8256 3.8256 11.2184 11.2184 12.3824 12.3824 14.1742 14.1742 14.3780 14.3780 15.5621 15.5621 k = 0.3524 0.5782 0.4152 ( 5631 PWs) bands (ev): -10.9680 -10.9680 -10.8483 -10.8483 -0.1965 -0.1965 0.2094 0.2094 1.3407 1.3407 1.7751 1.7751 3.2800 3.2800 3.8365 3.8365 11.1235 11.1235 12.4372 12.4372 14.2128 14.2128 14.3391 14.3391 15.6786 15.6786 k = 0.3471 0.5921 0.4300 ( 5623 PWs) bands (ev): -10.9517 -10.9517 -10.8222 -10.8222 -0.2720 -0.2720 0.1539 0.1539 1.3114 1.3114 1.7796 1.7796 3.2943 3.2943 3.8474 3.8474 11.0343 11.0343 12.4930 12.4930 14.2507 14.2507 14.2977 14.2977 15.7738 15.7738 k = 0.3419 0.6060 0.4449 ( 5619 PWs) bands (ev): -10.9358 -10.9358 -10.7962 -10.7962 -0.3464 -0.3464 0.0961 0.0961 1.2828 1.2828 1.7906 1.7906 3.3089 3.3089 3.8582 3.8582 10.9510 10.9510 12.5497 12.5497 14.2500 14.2500 14.2917 14.2917 15.8465 15.8465 k = 0.3366 0.6198 0.4597 ( 5625 PWs) bands (ev): -10.9206 -10.9206 -10.7703 -10.7703 -0.4192 -0.4192 0.0368 0.0368 1.2549 1.2549 1.8069 1.8069 3.3236 3.3236 3.8688 3.8688 10.8737 10.8737 12.6071 12.6071 14.2042 14.2042 14.3280 14.3280 15.8964 15.8964 k = 0.3313 0.6337 0.4745 ( 5625 PWs) bands (ev): -10.9062 -10.9062 -10.7447 -10.7447 -0.4897 -0.4897 -0.0233 -0.0233 1.2279 1.2279 1.8276 1.8276 3.3384 3.3384 3.8792 3.8792 10.8027 10.8027 12.6650 12.6650 14.1561 14.1561 14.3636 14.3636 15.9247 15.9247 k = 0.3261 0.6475 0.4893 ( 5633 PWs) bands (ev): -10.8926 -10.8926 -10.7195 -10.7195 -0.5575 -0.5575 -0.0834 -0.0834 1.2017 1.2017 1.8517 1.8517 3.3531 3.3531 3.8892 3.8892 10.7380 10.7380 12.7231 12.7231 14.1071 14.1071 14.3974 14.3974 15.9331 15.9331 k = 0.3208 0.6614 0.5042 ( 5629 PWs) bands (ev): -10.8799 -10.8799 -10.6948 -10.6948 -0.6219 -0.6219 -0.1429 -0.1429 1.1761 1.1761 1.8787 1.8787 3.3675 3.3675 3.8989 3.8989 10.6798 10.6798 12.7811 12.7811 14.0577 14.0577 14.4287 14.4287 15.9241 15.9241 k = 0.3155 0.6753 0.5190 ( 5625 PWs) bands (ev): -10.8682 -10.8682 -10.6706 -10.6706 -0.6827 -0.6827 -0.2010 -0.2010 1.1509 1.1509 1.9080 1.9080 3.3817 3.3817 3.9082 3.9082 10.6282 10.6282 12.8388 12.8388 14.0085 14.0085 14.4566 14.4566 15.9004 15.9004 k = 0.3102 0.6891 0.5338 ( 5629 PWs) bands (ev): -10.8577 -10.8577 -10.6471 -10.6471 -0.7395 -0.7395 -0.2573 -0.2573 1.1260 1.1260 1.9391 1.9391 3.3954 3.3954 3.9170 3.9170 10.5834 10.5834 12.8957 12.8957 13.9601 13.9601 14.4805 14.4805 15.8651 15.8651 k = 0.3050 0.7030 0.5487 ( 5631 PWs) bands (ev): -10.8483 -10.8483 -10.6245 -10.6245 -0.7920 -0.7920 -0.3111 -0.3111 1.1011 1.1011 1.9716 1.9716 3.4085 3.4085 3.9252 3.9252 10.5453 10.5453 12.9514 12.9514 13.9130 13.9130 14.4995 14.4995 15.8207 15.8207 k = 0.2997 0.7168 0.5635 ( 5639 PWs) bands (ev): -10.8403 -10.8403 -10.6027 -10.6027 -0.8400 -0.8400 -0.3621 -0.3621 1.0760 1.0760 2.0052 2.0052 3.4211 3.4211 3.9328 3.9328 10.5140 10.5140 13.0052 13.0052 13.8681 13.8681 14.5126 14.5126 15.7698 15.7698 k = 0.2944 0.7307 0.5783 ( 5631 PWs) bands (ev): -10.8336 -10.8336 -10.5819 -10.5819 -0.8831 -0.8831 -0.4099 -0.4099 1.0507 1.0507 2.0397 2.0397 3.4330 3.4330 3.9399 3.9399 10.4896 10.4896 13.0564 13.0564 13.8260 13.8260 14.5188 14.5188 15.7147 15.7147 k = 0.2892 0.7446 0.5931 ( 5643 PWs) bands (ev): -10.8283 -10.8283 -10.5621 -10.5621 -0.9213 -0.9213 -0.4539 -0.4539 1.0249 1.0249 2.0747 2.0747 3.4442 3.4442 3.9462 3.9462 10.4721 10.4721 13.1042 13.1042 13.7877 13.7877 14.5174 14.5174 15.6573 15.6573 k = 0.2839 0.7584 0.6080 ( 5643 PWs) bands (ev): -10.8246 -10.8246 -10.5436 -10.5436 -0.9544 -0.9544 -0.4941 -0.4941 0.9987 0.9987 2.1101 2.1101 3.4545 3.4545 3.9519 3.9519 10.4615 10.4615 13.1473 13.1473 13.7543 13.7543 14.5074 14.5074 15.5994 15.5994 k = 0.2786 0.7723 0.6228 ( 5629 PWs) bands (ev): -10.8223 -10.8223 -10.5263 -10.5263 -0.9822 -0.9822 -0.5299 -0.5299 0.9719 0.9719 2.1456 2.1456 3.4640 3.4640 3.9568 3.9568 10.4578 10.4578 13.1846 13.1846 13.7269 13.7269 14.4882 14.4882 15.5421 15.5421 k = 0.2733 0.7861 0.6376 ( 5625 PWs) bands (ev): -10.8217 -10.8217 -10.5103 -10.5103 -1.0046 -1.0046 -0.5613 -0.5613 0.9446 0.9446 2.1811 2.1811 3.4726 3.4726 3.9610 3.9610 10.4609 10.4609 13.2145 13.2145 13.7070 13.7070 14.4595 14.4595 15.4863 15.4863 k = 0.2681 0.8000 0.6525 ( 5619 PWs) bands (ev): -10.8227 -10.8227 -10.4956 -10.4956 -1.0217 -1.0217 -0.5881 -0.5881 0.9168 0.9168 2.2164 2.2164 3.4802 3.4802 3.9644 3.9644 10.4709 10.4709 13.2360 13.2360 13.6955 13.6955 14.4215 14.4215 15.4322 15.4322 k = 0.2681 0.8000 0.6525 ( 5619 PWs) bands (ev): -10.8227 -10.8227 -10.4956 -10.4956 -1.0217 -1.0217 -0.5881 -0.5881 0.9168 0.9168 2.2164 2.2164 3.4802 3.4802 3.9644 3.9644 10.4709 10.4709 13.2360 13.2360 13.6955 13.6955 14.4215 14.4215 15.4322 15.4322 k = 0.2489 0.7966 0.6561 ( 5616 PWs) bands (ev): -10.8234 -10.8234 -10.4921 -10.4921 -1.0243 -1.0243 -0.5952 -0.5952 0.9103 0.9103 2.2252 2.2252 3.4819 3.4819 3.9651 3.9651 10.4773 10.4773 13.2391 13.2391 13.6804 13.6804 14.4167 14.4167 15.4264 15.4264 k = 0.2298 0.7932 0.6597 ( 5612 PWs) bands (ev): -10.8244 -10.8244 -10.4883 -10.4883 -1.0252 -1.0252 -0.6046 -0.6046 0.9049 0.9049 2.2338 2.2338 3.4836 3.4836 3.9655 3.9655 10.4899 10.4899 13.2389 13.2389 13.6419 13.6419 14.4220 14.4220 15.4346 15.4346 k = 0.2106 0.7898 0.6634 ( 5608 PWs) bands (ev): -10.8257 -10.8257 -10.4844 -10.4844 -1.0243 -1.0243 -0.6161 -0.6161 0.9007 0.9007 2.2422 2.2422 3.4853 3.4853 3.9658 3.9658 10.5083 10.5083 13.2325 13.2325 13.5884 13.5884 14.4331 14.4331 15.4564 15.4564 k = 0.1915 0.7864 0.6670 ( 5612 PWs) bands (ev): -10.8273 -10.8273 -10.4804 -10.4804 -1.0217 -1.0217 -0.6296 -0.6296 0.8977 0.8977 2.2502 2.2502 3.4869 3.4869 3.9659 3.9659 10.5321 10.5321 13.2149 13.2149 13.5313 13.5313 14.4454 14.4454 15.4905 15.4905 k = 0.1723 0.7830 0.6706 ( 5614 PWs) bands (ev): -10.8289 -10.8289 -10.4766 -10.4766 -1.0175 -1.0175 -0.6446 -0.6446 0.8957 0.8957 2.2575 2.2575 3.4885 3.4885 3.9659 3.9659 10.5605 10.5605 13.1798 13.1798 13.4830 13.4830 14.4558 14.4558 15.5347 15.5347 k = 0.1532 0.7796 0.6743 ( 5618 PWs) bands (ev): -10.8306 -10.8306 -10.4728 -10.4728 -1.0119 -1.0119 -0.6608 -0.6608 0.8949 0.8949 2.2640 2.2640 3.4899 3.4899 3.9658 3.9658 10.5927 10.5927 13.1245 13.1245 13.4512 13.4512 14.4628 14.4628 15.5864 15.5864 k = 0.1340 0.7762 0.6779 ( 5618 PWs) bands (ev): -10.8322 -10.8322 -10.4694 -10.4694 -1.0049 -1.0049 -0.6778 -0.6778 0.8948 0.8948 2.2698 2.2698 3.4912 3.4912 3.9655 3.9655 10.6275 10.6275 13.0539 13.0539 13.4346 13.4346 14.4662 14.4662 15.6425 15.6425 k = 0.1149 0.7728 0.6815 ( 5614 PWs) bands (ev): -10.8338 -10.8338 -10.4662 -10.4662 -0.9970 -0.9970 -0.6950 -0.6950 0.8953 0.8953 2.2747 2.2747 3.4923 3.4923 3.9653 3.9653 10.6637 10.6637 12.9766 12.9766 13.4280 13.4280 14.4667 14.4667 15.7000 15.7000 k = 0.0957 0.7694 0.6852 ( 5619 PWs) bands (ev): -10.8351 -10.8351 -10.4635 -10.4635 -0.9883 -0.9883 -0.7120 -0.7120 0.8963 0.8963 2.2788 2.2788 3.4933 3.4933 3.9650 3.9650 10.6994 10.6994 12.9002 12.9002 13.4267 13.4267 14.4650 14.4650 15.7557 15.7557 k = 0.0766 0.7660 0.6888 ( 5622 PWs) bands (ev): -10.8363 -10.8363 -10.4611 -10.4611 -0.9795 -0.9795 -0.7280 -0.7280 0.8974 0.8974 2.2821 2.2821 3.4941 3.4941 3.9647 3.9647 10.7330 10.7330 12.8304 12.8304 13.4280 13.4280 14.4622 14.4622 15.8066 15.8066 k = 0.0574 0.7626 0.6924 ( 5629 PWs) bands (ev): -10.8373 -10.8373 -10.4593 -10.4593 -0.9712 -0.9712 -0.7421 -0.7421 0.8985 0.8985 2.2847 2.2847 3.4947 3.4947 3.9644 3.9644 10.7622 10.7622 12.7712 12.7712 13.4302 13.4302 14.4591 14.4591 15.8499 15.8499 k = 0.0383 0.7593 0.6961 ( 5630 PWs) bands (ev): -10.8380 -10.8380 -10.4579 -10.4579 -0.9642 -0.9642 -0.7533 -0.7533 0.8994 0.8994 2.2865 2.2865 3.4952 3.4952 3.9642 3.9642 10.7850 10.7850 12.7263 12.7263 13.4323 13.4323 14.4563 14.4563 15.8830 15.8830 k = 0.0191 0.7559 0.6997 ( 5632 PWs) bands (ev): -10.8384 -10.8384 -10.4571 -10.4571 -0.9594 -0.9594 -0.7607 -0.7607 0.9000 0.9000 2.2875 2.2875 3.4955 3.4955 3.9640 3.9640 10.7996 10.7996 12.6982 12.6982 13.4337 13.4337 14.4545 14.4545 15.9038 15.9038 k = 0.0000 0.7525 0.7033 ( 5632 PWs) bands (ev): -10.8386 -10.8386 -10.4568 -10.4568 -0.9577 -0.9577 -0.7632 -0.7632 0.9003 0.9003 2.2879 2.2879 3.4956 3.4956 3.9640 3.9640 10.8046 10.8046 12.6887 12.6887 13.4342 13.4342 14.4538 14.4538 15.9109 15.9109 k = 0.0000 0.7525 0.7033 ( 5632 PWs) bands (ev): -10.8386 -10.8386 -10.4568 -10.4568 -0.9577 -0.9577 -0.7632 -0.7632 0.9003 0.9003 2.2879 2.2879 3.4956 3.4956 3.9640 3.9640 10.8046 10.8046 12.6887 12.6887 13.4342 13.4342 14.4538 14.4538 15.9109 15.9109 k = 0.0052 0.7388 0.7180 ( 5632 PWs) bands (ev): -10.8379 -10.8379 -10.4563 -10.4563 -0.9571 -0.9571 -0.7627 -0.7627 0.9008 0.9008 2.2874 2.2874 3.4909 3.4909 3.9595 3.9595 10.8054 10.8054 12.6894 12.6894 13.4422 13.4422 14.4610 14.4610 15.8753 15.8753 k = 0.0104 0.7251 0.7326 ( 5628 PWs) bands (ev): -10.8360 -10.8360 -10.4548 -10.4548 -0.9552 -0.9552 -0.7611 -0.7611 0.9026 0.9026 2.2860 2.2860 3.4771 3.4771 3.9461 3.9461 10.8081 10.8081 12.6916 12.6916 13.4662 13.4662 14.4824 14.4824 15.7805 15.7805 k = 0.0156 0.7114 0.7473 ( 5624 PWs) bands (ev): -10.8327 -10.8327 -10.4522 -10.4522 -0.9521 -0.9521 -0.7584 -0.7584 0.9056 0.9056 2.2836 2.2836 3.4543 3.4543 3.9239 3.9239 10.8125 10.8125 12.6952 12.6952 13.5058 13.5058 14.5176 14.5176 15.6482 15.6482 k = 0.0208 0.6977 0.7619 ( 5626 PWs) bands (ev): -10.8281 -10.8281 -10.4486 -10.4486 -0.9477 -0.9477 -0.7547 -0.7547 0.9096 0.9096 2.2800 2.2800 3.4229 3.4229 3.8934 3.8934 10.8186 10.8186 12.6998 12.6998 13.5608 13.5608 14.5655 14.5655 15.4944 15.4944 k = 0.0260 0.6840 0.7766 ( 5624 PWs) bands (ev): -10.8223 -10.8223 -10.4440 -10.4440 -0.9421 -0.9421 -0.7500 -0.7500 0.9149 0.9149 2.2752 2.2752 3.3833 3.3833 3.8550 3.8550 10.8264 10.8264 12.7052 12.7052 13.6307 13.6307 14.6242 14.6242 15.3286 15.3286 k = 0.0312 0.6703 0.7912 ( 5626 PWs) bands (ev): -10.8151 -10.8151 -10.4384 -10.4384 -0.9353 -0.9353 -0.7443 -0.7443 0.9211 0.9211 2.2689 2.2689 3.3361 3.3361 3.8092 3.8092 10.8359 10.8359 12.7109 12.7109 13.7150 13.7150 14.6889 14.6889 15.1560 15.1560 k = 0.0365 0.6566 0.8059 ( 5626 PWs) bands (ev): -10.8067 -10.8067 -10.4318 -10.4318 -0.9273 -0.9273 -0.7376 -0.7376 0.9285 0.9285 2.2608 2.2608 3.2819 3.2819 3.7568 3.7568 10.8471 10.8471 12.7164 12.7164 13.8129 13.8129 14.7467 14.7467 14.9804 14.9804 k = 0.0417 0.6429 0.8205 ( 5628 PWs) bands (ev): -10.7971 -10.7971 -10.4243 -10.4243 -0.9182 -0.9182 -0.7299 -0.7299 0.9367 0.9367 2.2507 2.2507 3.2214 3.2214 3.6987 3.6987 10.8598 10.8598 12.7211 12.7211 13.9236 13.9236 14.7551 14.7551 14.8124 14.8124 k = 0.0469 0.6292 0.8352 ( 5632 PWs) bands (ev): -10.7863 -10.7863 -10.4158 -10.4158 -0.9079 -0.9079 -0.7214 -0.7214 0.9459 0.9459 2.2381 2.2381 3.1556 3.1556 3.6356 3.6356 10.8741 10.8741 12.7242 12.7242 14.0463 14.0463 14.6134 14.6134 14.7097 14.7097 k = 0.0521 0.6155 0.8498 ( 5628 PWs) bands (ev): -10.7743 -10.7743 -10.4065 -10.4065 -0.8966 -0.8966 -0.7120 -0.7120 0.9559 0.9559 2.2226 2.2226 3.0852 3.0852 3.5685 3.5685 10.8899 10.8899 12.7247 12.7247 14.1799 14.1799 14.4365 14.4365 14.5805 14.5805 k = 0.0573 0.6018 0.8645 ( 5624 PWs) bands (ev): -10.7611 -10.7611 -10.3963 -10.3963 -0.8843 -0.8843 -0.7017 -0.7017 0.9665 0.9665 2.2035 2.2035 3.0112 3.0112 3.4987 3.4987 10.9071 10.9071 12.7213 12.7213 14.2582 14.2582 14.3235 14.3235 14.4335 14.4335 k = 0.0625 0.5881 0.8792 ( 5626 PWs) bands (ev): -10.7468 -10.7468 -10.3853 -10.3853 -0.8710 -0.8710 -0.6908 -0.6908 0.9777 0.9777 2.1801 2.1801 2.9345 2.9345 3.4273 3.4273 10.9256 10.9256 12.7125 12.7125 14.0818 14.0818 14.2847 14.2847 14.4757 14.4757 k = 0.0677 0.5744 0.8938 ( 5628 PWs) bands (ev): -10.7314 -10.7314 -10.3736 -10.3736 -0.8567 -0.8567 -0.6791 -0.6791 0.9892 0.9892 2.1518 2.1518 2.8560 2.8560 3.3555 3.3555 10.9453 10.9453 12.6964 12.6964 13.9070 13.9070 14.1435 14.1435 14.6342 14.6342 k = 0.0729 0.5607 0.9085 ( 5630 PWs) bands (ev): -10.7150 -10.7150 -10.3611 -10.3611 -0.8416 -0.8416 -0.6669 -0.6669 1.0010 1.0010 2.1178 2.1178 2.7764 2.7764 3.2847 3.2847 10.9661 10.9661 12.6705 12.6705 13.7346 13.7346 14.0137 14.0137 14.7972 14.7972 k = 0.0781 0.5470 0.9231 ( 5634 PWs) bands (ev): -10.6975 -10.6975 -10.3479 -10.3479 -0.8258 -0.8258 -0.6541 -0.6541 1.0126 1.0126 2.0774 2.0774 2.6967 2.6967 3.2162 3.2162 10.9878 10.9878 12.6326 12.6326 13.5651 13.5651 13.8988 13.8988 14.9616 14.9616 k = 0.0833 0.5333 0.9378 ( 5642 PWs) bands (ev): -10.6791 -10.6791 -10.3341 -10.3341 -0.8092 -0.8092 -0.6408 -0.6408 1.0239 1.0239 2.0304 2.0304 2.6173 2.6173 3.1513 3.1513 11.0102 11.0102 12.5805 12.5805 13.3988 13.3988 13.8016 13.8016 15.1220 15.1220 k = 0.0885 0.5196 0.9524 ( 5638 PWs) bands (ev): -10.6598 -10.6598 -10.3198 -10.3198 -0.7920 -0.7920 -0.6272 -0.6272 1.0344 1.0344 1.9766 1.9766 2.5386 2.5386 3.0911 3.0911 11.0331 11.0331 12.5131 12.5131 13.2362 13.2362 13.7235 13.7235 15.2701 15.2701 k = 0.0938 0.5059 0.9671 ( 5636 PWs) bands (ev): -10.6397 -10.6397 -10.3049 -10.3049 -0.7743 -0.7743 -0.6133 -0.6133 1.0436 1.0436 1.9164 1.9164 2.4612 2.4612 3.0364 3.0364 11.0563 11.0563 12.4309 12.4309 13.0778 13.0778 13.6641 13.6641 15.3918 15.3918 k = 0.0990 0.4922 0.9817 ( 5634 PWs) bands (ev): -10.6188 -10.6188 -10.2897 -10.2897 -0.7562 -0.7562 -0.5992 -0.5992 1.0510 1.0510 1.8505 1.8505 2.3852 2.3852 2.9877 2.9877 11.0793 11.0793 12.3354 12.3354 12.9240 12.9240 13.6218 13.6218 15.4689 15.4689 k = 0.1042 0.4786 0.9964 ( 5640 PWs) bands (ev): -10.5971 -10.5971 -10.2740 -10.2740 -0.7378 -0.7378 -0.5851 -0.5851 1.0558 1.0558 1.7801 1.7801 2.3114 2.3114 2.9449 2.9449 11.1016 11.1016 12.2296 12.2296 12.7755 12.7755 13.5938 13.5938 15.4908 15.4908 k = 0.1094 0.4649 1.0110 ( 5638 PWs) bands (ev): -10.5748 -10.5748 -10.2581 -10.2581 -0.7192 -0.7192 -0.5710 -0.5710 1.0573 1.0573 1.7064 1.7064 2.2404 2.2404 2.9078 2.9078 11.1227 11.1227 12.1161 12.1161 12.6331 12.6331 13.5769 13.5769 15.4664 15.4664 k = 0.1146 0.4512 1.0257 ( 5636 PWs) bands (ev): -10.5518 -10.5518 -10.2419 -10.2419 -0.7007 -0.7007 -0.5572 -0.5572 1.0543 1.0543 1.6308 1.6308 2.1735 2.1735 2.8756 2.8756 11.1416 11.1416 11.9978 11.9978 12.4976 12.4976 13.5684 13.5684 15.4139 15.4139 k = 0.1198 0.4375 1.0403 ( 5638 PWs) bands (ev): -10.5284 -10.5284 -10.2256 -10.2256 -0.6822 -0.6822 -0.5436 -0.5436 1.0458 1.0458 1.5545 1.5545 2.1118 2.1118 2.8479 2.8479 11.1572 11.1572 11.8769 11.8769 12.3703 12.3703 13.5656 13.5656 15.3475 15.3475 k = 0.1250 0.4238 1.0550 ( 5640 PWs) bands (ev): -10.5045 -10.5045 -10.2093 -10.2093 -0.6642 -0.6642 -0.5304 -0.5304 1.0308 1.0308 1.4787 1.4787 2.0569 2.0569 2.8237 2.8237 11.1678 11.1678 11.7552 11.7552 12.2530 12.2530 13.5662 13.5662 15.2758 15.2758 k = 0.1302 0.4101 1.0696 ( 5636 PWs) bands (ev): -10.4802 -10.4802 -10.1930 -10.1930 -0.6466 -0.6466 -0.5178 -0.5178 1.0085 1.0085 1.4042 1.4042 2.0100 2.0100 2.8024 2.8024 11.1715 11.1715 11.6340 11.6340 12.1477 12.1477 13.5684 13.5684 15.2033 15.2033 k = 0.1354 0.3964 1.0843 ( 5638 PWs) bands (ev): -10.4556 -10.4556 -10.1768 -10.1768 -0.6298 -0.6298 -0.5058 -0.5058 0.9786 0.9786 1.3318 1.3318 1.9722 1.9722 2.7834 2.7834 11.1657 11.1657 11.5144 11.5144 12.0571 12.0571 13.5705 13.5705 15.1329 15.1329 k = 0.1406 0.3827 1.0989 ( 5644 PWs) bands (ev): -10.4309 -10.4309 -10.1608 -10.1608 -0.6141 -0.6141 -0.4946 -0.4946 0.9414 0.9414 1.2618 1.2618 1.9439 1.9439 2.7661 2.7661 11.1478 11.1478 11.3973 11.3973 11.9837 11.9837 13.5709 13.5709 15.0662 15.0662 k = 0.1458 0.3690 1.1136 ( 5644 PWs) bands (ev): -10.4060 -10.4060 -10.1451 -10.1451 -0.5996 -0.5996 -0.4843 -0.4843 0.8981 0.8981 1.1942 1.1942 1.9249 1.9249 2.7500 2.7500 11.1161 11.1161 11.2834 11.2834 11.9293 11.9293 13.5681 13.5681 15.0042 15.0042 k = 0.1510 0.3553 1.1282 ( 5648 PWs) bands (ev): -10.3810 -10.3810 -10.1299 -10.1299 -0.5866 -0.5866 -0.4749 -0.4749 0.8503 0.8503 1.1293 1.1293 1.9146 1.9146 2.7348 2.7348 11.0704 11.0704 11.1732 11.1732 11.8943 11.8943 13.5608 13.5608 14.9476 14.9476 k = 0.1562 0.3416 1.1429 ( 5644 PWs) bands (ev): -10.3562 -10.3562 -10.1151 -10.1151 -0.5755 -0.5755 -0.4666 -0.4666 0.7997 0.7997 1.0671 1.0671 1.9122 1.9122 2.7200 2.7200 11.0125 11.0125 11.0673 11.0673 11.8767 11.8767 13.5479 13.5479 14.8970 14.8970 k = 0.1615 0.3279 1.1575 ( 5640 PWs) bands (ev): -10.3315 -10.3315 -10.1008 -10.1008 -0.5664 -0.5664 -0.4593 -0.4593 0.7481 0.7481 1.0076 1.0076 1.9163 1.9163 2.7054 2.7054 10.9447 10.9447 10.9669 10.9669 11.8736 11.8736 13.5284 13.5284 14.8526 14.8526 k = 0.1667 0.3142 1.1722 ( 5640 PWs) bands (ev): -10.3070 -10.3070 -10.0873 -10.0873 -0.5597 -0.5597 -0.4532 -0.4532 0.6970 0.6970 0.9513 0.9513 1.9260 1.9260 2.6907 2.6907 10.8637 10.8637 10.8788 10.8788 11.8817 11.8817 13.5018 13.5018 14.8146 14.8146 k = 0.1719 0.3005 1.1869 ( 5640 PWs) bands (ev): -10.2829 -10.2829 -10.0745 -10.0745 -0.5553 -0.5553 -0.4483 -0.4483 0.6475 0.6475 0.8984 0.8984 1.9402 1.9402 2.6758 2.6758 10.7740 10.7740 10.8018 10.8018 11.8984 11.8984 13.4677 13.4677 14.7833 14.7833 k = 0.1771 0.2868 1.2015 ( 5644 PWs) bands (ev): -10.2593 -10.2593 -10.0626 -10.0626 -0.5534 -0.5534 -0.4447 -0.4447 0.6007 0.6007 0.8494 0.8494 1.9580 1.9580 2.6604 2.6604 10.6878 10.6878 10.7262 10.7262 11.9214 11.9214 13.4264 13.4264 14.7585 14.7586 k = 0.1823 0.2731 1.2162 ( 5644 PWs) bands (ev): -10.2362 -10.2362 -10.0516 -10.0516 -0.5539 -0.5539 -0.4427 -0.4427 0.5571 0.5571 0.8044 0.8044 1.9788 1.9788 2.6445 2.6445 10.6068 10.6068 10.6521 10.6521 11.9493 11.9493 13.3785 13.3785 14.7404 14.7404 k = 0.1875 0.2594 1.2308 ( 5646 PWs) bands (ev): -10.2137 -10.2137 -10.0416 -10.0416 -0.5565 -0.5565 -0.4421 -0.4421 0.5173 0.5173 0.7636 0.7636 2.0018 2.0018 2.6280 2.6280 10.5313 10.5313 10.5806 10.5806 11.9810 11.9810 13.3248 13.3248 14.7288 14.7288 k = 0.1927 0.2457 1.2455 ( 5652 PWs) bands (ev): -10.1920 -10.1920 -10.0328 -10.0328 -0.5610 -0.5610 -0.4432 -0.4432 0.4816 0.4816 0.7272 0.7272 2.0267 2.0267 2.6107 2.6107 10.4616 10.4616 10.5126 10.5126 12.0158 12.0158 13.2662 13.2662 14.7236 14.7236 k = 0.1979 0.2320 1.2601 ( 5654 PWs) bands (ev): -10.1711 -10.1711 -10.0251 -10.0251 -0.5670 -0.5670 -0.4458 -0.4458 0.4501 0.4501 0.6950 0.6950 2.0529 2.0529 2.5926 2.5926 10.3978 10.3978 10.4486 10.4486 12.0533 12.0533 13.2038 13.2038 14.7244 14.7244 k = 0.2031 0.2183 1.2748 ( 5662 PWs) bands (ev): -10.1511 -10.1511 -10.0187 -10.0187 -0.5741 -0.5741 -0.4499 -0.4499 0.4228 0.4228 0.6671 0.6671 2.0801 2.0801 2.5737 2.5737 10.3401 10.3401 10.3893 10.3893 12.0932 12.0932 13.1387 13.1387 14.7311 14.7311 k = 0.2083 0.2046 1.2894 ( 5664 PWs) bands (ev): -10.1322 -10.1322 -10.0136 -10.0136 -0.5818 -0.5818 -0.4550 -0.4550 0.3996 0.3996 0.6430 0.6430 2.1080 2.1080 2.5541 2.5541 10.2886 10.2886 10.3350 10.3350 12.1352 12.1352 13.0718 13.0718 14.7433 14.7433 k = 0.2135 0.1909 1.3041 ( 5660 PWs) bands (ev): -10.1143 -10.1143 -10.0099 -10.0099 -0.5897 -0.5897 -0.4611 -0.4611 0.3803 0.3803 0.6227 0.6227 2.1362 2.1362 2.5336 2.5336 10.2434 10.2434 10.2860 10.2860 12.1793 12.1793 13.0039 13.0039 14.7604 14.7605 k = 0.2188 0.1772 1.3187 ( 5660 PWs) bands (ev): -10.0976 -10.0976 -10.0076 -10.0076 -0.5975 -0.5975 -0.4675 -0.4675 0.3645 0.3645 0.6059 0.6059 2.1644 2.1644 2.5125 2.5125 10.2045 10.2045 10.2426 10.2426 12.2255 12.2255 12.9357 12.9357 14.7821 14.7821 k = 0.2240 0.1636 1.3334 ( 5664 PWs) bands (ev): -10.0822 -10.0822 -10.0068 -10.0068 -0.6047 -0.6047 -0.4739 -0.4739 0.3520 0.3520 0.5921 0.5921 2.1923 2.1923 2.4909 2.4909 10.1720 10.1720 10.2050 10.2050 12.2738 12.2738 12.8679 12.8679 14.8077 14.8077 k = 0.2292 0.1499 1.3480 ( 5666 PWs) bands (ev): -10.0680 -10.0680 -10.0075 -10.0075 -0.6111 -0.6111 -0.4799 -0.4799 0.3423 0.3423 0.5813 0.5813 2.2194 2.2194 2.4692 2.4692 10.1460 10.1460 10.1734 10.1734 12.3240 12.3240 12.8009 12.8009 14.8365 14.8365 k = 0.2344 0.1362 1.3627 ( 5668 PWs) bands (ev): -10.0553 -10.0553 -10.0097 -10.0097 -0.6163 -0.6163 -0.4850 -0.4850 0.3351 0.3351 0.5731 0.5731 2.2449 2.2449 2.4479 2.4479 10.1263 10.1263 10.1481 10.1481 12.3763 12.3763 12.7352 12.7352 14.8675 14.8675 k = 0.2396 0.1225 1.3773 ( 5660 PWs) bands (ev): -10.0439 -10.0439 -10.0135 -10.0135 -0.6201 -0.6201 -0.4889 -0.4889 0.3302 0.3302 0.5674 0.5674 2.2676 2.2676 2.4284 2.4284 10.1131 10.1131 10.1291 10.1291 12.4306 12.4306 12.6712 12.6712 14.8997 14.8997 k = 0.2448 0.1088 1.3920 ( 5662 PWs) bands (ev): -10.0340 -10.0340 -10.0188 -10.0188 -0.6225 -0.6225 -0.4914 -0.4914 0.3274 0.3274 0.5641 0.5641 2.2846 2.2846 2.4133 2.4133 10.1058 10.1058 10.1170 10.1170 12.4863 12.4863 12.6094 12.6094 14.9307 14.9307 k = 0.2500 0.0951 1.4066 ( 5660 PWs) bands (ev): -10.0258 -10.0258 -10.0255 -10.0255 -0.6233 -0.6233 -0.4922 -0.4922 0.3265 0.3265 0.5630 0.5630 2.2913 2.2913 2.4072 2.4072 10.1037 10.1037 10.1126 10.1126 12.5320 12.5320 12.5618 12.5618 14.9491 14.9491 k = 0.2500 0.0951 1.4066 ( 5660 PWs) bands (ev): -10.0258 -10.0258 -10.0255 -10.0255 -0.6233 -0.6233 -0.4922 -0.4922 0.3265 0.3265 0.5630 0.5630 2.2913 2.2913 2.4072 2.4072 10.1037 10.1037 10.1126 10.1126 12.5320 12.5320 12.5618 12.5618 14.9491 14.9491 k = 0.2679 0.1019 1.3994 ( 5666 PWs) bands (ev): -10.0283 -10.0283 -10.0232 -10.0232 -0.6229 -0.6229 -0.4926 -0.4926 0.3274 0.3274 0.5624 0.5624 2.2909 2.2909 2.4076 2.4076 10.1032 10.1032 10.1123 10.1123 12.5261 12.5261 12.5787 12.5787 14.9251 14.9251 k = 0.2857 0.1087 1.3921 ( 5664 PWs) bands (ev): -10.0308 -10.0308 -10.0213 -10.0213 -0.6215 -0.6215 -0.4938 -0.4938 0.3301 0.3301 0.5607 0.5607 2.2902 2.2902 2.4083 2.4083 10.1019 10.1019 10.1111 10.1111 12.5216 12.5216 12.6161 12.6161 14.8535 14.8535 k = 0.3036 0.1154 1.3848 ( 5663 PWs) bands (ev): -10.0331 -10.0331 -10.0200 -10.0200 -0.6193 -0.6193 -0.4958 -0.4958 0.3346 0.3346 0.5578 0.5578 2.2897 2.2897 2.4088 2.4088 10.1001 10.1001 10.1091 10.1091 12.5253 12.5253 12.6669 12.6669 14.7459 14.7459 k = 0.3214 0.1222 1.3776 ( 5669 PWs) bands (ev): -10.0352 -10.0352 -10.0191 -10.0191 -0.6163 -0.6163 -0.4985 -0.4985 0.3409 0.3409 0.5539 0.5539 2.2898 2.2898 2.4087 2.4087 10.0979 10.0979 10.1066 10.1066 12.5378 12.5378 12.7299 12.7299 14.6147 14.6147 k = 0.3393 0.1290 1.3703 ( 5666 PWs) bands (ev): -10.0372 -10.0372 -10.0189 -10.0189 -0.6124 -0.6124 -0.5018 -0.5018 0.3488 0.3488 0.5491 0.5491 2.2905 2.2905 2.4079 2.4079 10.0957 10.0957 10.1037 10.1037 12.5593 12.5593 12.8045 12.8045 14.4688 14.4688 k = 0.3571 0.1358 1.3630 ( 5672 PWs) bands (ev): -10.0389 -10.0389 -10.0193 -10.0193 -0.6077 -0.6077 -0.5056 -0.5056 0.3582 0.3582 0.5433 0.5433 2.2922 2.2922 2.4060 2.4060 10.0936 10.0936 10.1009 10.1009 12.5895 12.5895 12.8899 12.8899 14.3147 14.3147 k = 0.3750 0.1426 1.3558 ( 5671 PWs) bands (ev): -10.0404 -10.0404 -10.0202 -10.0202 -0.6022 -0.6022 -0.5099 -0.5099 0.3689 0.3689 0.5368 0.5368 2.2948 2.2948 2.4029 2.4029 10.0920 10.0920 10.0985 10.0985 12.6281 12.6281 12.9856 12.9856 14.1564 14.1564 k = 0.3929 0.1494 1.3485 ( 5669 PWs) bands (ev): -10.0417 -10.0417 -10.0218 -10.0218 -0.5961 -0.5961 -0.5145 -0.5145 0.3809 0.3809 0.5297 0.5297 2.2985 2.2985 2.3987 2.3987 10.0912 10.0912 10.0970 10.0970 12.6746 12.6746 13.0908 13.0908 13.9971 13.9971 k = 0.4107 0.1562 1.3413 ( 5673 PWs) bands (ev): -10.0427 -10.0427 -10.0240 -10.0240 -0.5893 -0.5893 -0.5193 -0.5193 0.3940 0.3940 0.5220 0.5220 2.3031 2.3031 2.3931 2.3931 10.0915 10.0915 10.0966 10.0966 12.7287 12.7287 13.2050 13.2050 13.8389 13.8389 k = 0.4286 0.1630 1.3340 ( 5663 PWs) bands (ev): -10.0435 -10.0435 -10.0268 -10.0268 -0.5820 -0.5820 -0.5241 -0.5241 0.4078 0.4078 0.5141 0.5141 2.3088 2.3088 2.3863 2.3863 10.0931 10.0931 10.0978 10.0978 12.7900 12.7900 13.3268 13.3268 13.6837 13.6837 k = 0.4464 0.1698 1.3267 ( 5651 PWs) bands (ev): -10.0441 -10.0441 -10.0302 -10.0302 -0.5744 -0.5744 -0.5287 -0.5287 0.4220 0.4220 0.5063 0.5063 2.3153 2.3153 2.3784 2.3784 10.0964 10.0964 10.1007 10.1007 12.8580 12.8580 13.4493 13.4493 13.5392 13.5392 k = 0.4643 0.1766 1.3195 ( 5655 PWs) bands (ev): -10.0444 -10.0444 -10.0342 -10.0342 -0.5668 -0.5668 -0.5326 -0.5326 0.4358 0.4358 0.4992 0.4992 2.3224 2.3224 2.3694 2.3694 10.1015 10.1015 10.1056 10.1056 12.9323 12.9323 13.3765 13.3765 13.6014 13.6014 k = 0.4821 0.1834 1.3122 ( 5658 PWs) bands (ev): -10.0444 -10.0444 -10.0389 -10.0389 -0.5600 -0.5600 -0.5350 -0.5350 0.4477 0.4477 0.4945 0.4945 2.3293 2.3293 2.3604 2.3604 10.1085 10.1085 10.1126 10.1126 13.0123 13.0123 13.2355 13.2355 13.7434 13.7434 k = 0.5000 0.1901 1.3049 ( 5656 PWs) bands (ev): -10.0443 -10.0443 -10.0441 -10.0441 -0.5560 -0.5560 -0.5340 -0.5340 0.4540 0.4540 0.4957 0.4957 2.3321 2.3321 2.3552 2.3552 10.1177 10.1177 10.1220 10.1220 13.0896 13.0896 13.1071 13.1071 13.8920 13.8930 k = 0.5000 0.1901 1.3049 ( 5656 PWs) bands (ev): -10.0443 -10.0443 -10.0441 -10.0441 -0.5560 -0.5560 -0.5340 -0.5340 0.4540 0.4540 0.4957 0.4957 2.3321 2.3321 2.3552 2.3552 10.1177 10.1177 10.1220 10.1220 13.0896 13.0896 13.1071 13.1071 13.8920 13.8925 k = 0.5000 0.1901 1.2839 ( 5658 PWs) bands (ev): -10.0527 -10.0527 -10.0525 -10.0525 -0.5496 -0.5496 -0.5232 -0.5232 0.4619 0.4619 0.5123 0.5123 2.3254 2.3254 2.3535 2.3535 10.1504 10.1504 10.1556 10.1556 13.0244 13.0244 13.0435 13.0435 13.9855 13.9856 k = 0.5000 0.1901 1.2628 ( 5662 PWs) bands (ev): -10.0626 -10.0626 -10.0624 -10.0624 -0.5415 -0.5415 -0.5107 -0.5107 0.4721 0.4721 0.5312 0.5312 2.3180 2.3180 2.3512 2.3512 10.1890 10.1890 10.1951 10.1951 12.9631 12.9631 12.9838 12.9838 14.0794 14.0795 k = 0.5000 0.1901 1.2418 ( 5658 PWs) bands (ev): -10.0740 -10.0740 -10.0737 -10.0737 -0.5318 -0.5318 -0.4967 -0.4967 0.4845 0.4845 0.5524 0.5524 2.3098 2.3098 2.3482 2.3482 10.2334 10.2334 10.2404 10.2404 12.9059 12.9059 12.9284 12.9284 14.1745 14.1746 k = 0.5000 0.1901 1.2207 ( 5646 PWs) bands (ev): -10.0869 -10.0869 -10.0866 -10.0866 -0.5205 -0.5205 -0.4812 -0.4812 0.4990 0.4990 0.5758 0.5758 2.3010 2.3010 2.3447 2.3447 10.2834 10.2834 10.2913 10.2913 12.8533 12.8533 12.8773 12.8773 14.2705 14.2705 k = 0.5000 0.1901 1.1997 ( 5646 PWs) bands (ev): -10.1011 -10.1011 -10.1008 -10.1008 -0.5074 -0.5074 -0.4640 -0.4640 0.5156 0.5156 0.6014 0.6014 2.2914 2.2914 2.3407 2.3407 10.3387 10.3387 10.3475 10.3475 12.8054 12.8054 12.8311 12.8311 14.3672 14.3672 k = 0.5000 0.1901 1.1786 ( 5642 PWs) bands (ev): -10.1167 -10.1167 -10.1164 -10.1164 -0.4928 -0.4928 -0.4454 -0.4454 0.5343 0.5343 0.6292 0.6292 2.2811 2.2811 2.3362 2.3362 10.3992 10.3992 10.4089 10.4089 12.7626 12.7626 12.7899 12.7899 14.4643 14.4643 k = 0.5000 0.1901 1.1576 ( 5638 PWs) bands (ev): -10.1337 -10.1337 -10.1333 -10.1333 -0.4765 -0.4765 -0.4251 -0.4251 0.5551 0.5551 0.6592 0.6592 2.2702 2.2702 2.3313 2.3313 10.4644 10.4644 10.4750 10.4750 12.7251 12.7251 12.7540 12.7540 14.5615 14.5615 k = 0.5000 0.1901 1.1365 ( 5630 PWs) bands (ev): -10.1519 -10.1519 -10.1515 -10.1515 -0.4586 -0.4586 -0.4034 -0.4034 0.5778 0.5778 0.6913 0.6913 2.2588 2.2588 2.3260 2.3260 10.5340 10.5340 10.5454 10.5454 12.6933 12.6933 12.7239 12.7239 14.6586 14.6586 k = 0.5000 0.1901 1.1155 ( 5628 PWs) bands (ev): -10.1713 -10.1713 -10.1709 -10.1709 -0.4391 -0.4391 -0.3802 -0.3802 0.6024 0.6024 0.7255 0.7255 2.2468 2.2468 2.3206 2.3206 10.6076 10.6076 10.6199 10.6199 12.6677 12.6677 12.6998 12.6998 14.7552 14.7552 k = 0.5000 0.1901 1.0945 ( 5632 PWs) bands (ev): -10.1919 -10.1919 -10.1914 -10.1914 -0.4180 -0.4180 -0.3554 -0.3554 0.6289 0.6289 0.7618 0.7618 2.2344 2.2344 2.3151 2.3151 10.6847 10.6847 10.6978 10.6978 12.6487 12.6487 12.6822 12.6822 14.8512 14.8513 k = 0.5000 0.1901 1.0734 ( 5632 PWs) bands (ev): -10.2135 -10.2135 -10.2131 -10.2131 -0.3953 -0.3953 -0.3293 -0.3293 0.6571 0.6571 0.8001 0.8001 2.2216 2.2216 2.3095 2.3095 10.7649 10.7649 10.7787 10.7787 12.6367 12.6367 12.6717 12.6717 14.9463 14.9463 k = 0.5000 0.1901 1.0524 ( 5628 PWs) bands (ev): -10.2363 -10.2363 -10.2358 -10.2358 -0.3711 -0.3711 -0.3017 -0.3017 0.6870 0.6870 0.8405 0.8405 2.2085 2.2085 2.3041 2.3041 10.8473 10.8473 10.8617 10.8617 12.6323 12.6323 12.6686 12.6686 15.0402 15.0402 k = 0.5000 0.1901 1.0313 ( 5628 PWs) bands (ev): -10.2599 -10.2599 -10.2594 -10.2594 -0.3455 -0.3455 -0.2727 -0.2727 0.7184 0.7184 0.8827 0.8827 2.1952 2.1952 2.2989 2.2989 10.9314 10.9314 10.9463 10.9463 12.6361 12.6361 12.6737 12.6737 15.1326 15.1326 k = 0.5000 0.1901 1.0103 ( 5632 PWs) bands (ev): -10.2845 -10.2845 -10.2840 -10.2840 -0.3184 -0.3184 -0.2424 -0.2424 0.7513 0.7513 0.9268 0.9268 2.1817 2.1817 2.2941 2.2941 11.0164 11.0164 11.0315 11.0315 12.6489 12.6489 12.6874 12.6874 15.2231 15.2231 k = 0.5000 0.1901 0.9892 ( 5626 PWs) bands (ev): -10.3100 -10.3100 -10.3095 -10.3095 -0.2899 -0.2899 -0.2109 -0.2109 0.7856 0.7856 0.9728 0.9728 2.1683 2.1683 2.2899 2.2899 11.1014 11.1014 11.1165 11.1165 12.6713 12.6713 12.7105 12.7105 15.3115 15.3115 k = 0.5000 0.1901 0.9682 ( 5626 PWs) bands (ev): -10.3362 -10.3362 -10.3357 -10.3357 -0.2601 -0.2601 -0.1782 -0.1782 0.8211 0.8211 1.0205 1.0205 2.1550 2.1550 2.2864 2.2864 11.1856 11.1856 11.2005 11.2005 12.7039 12.7039 12.7435 12.7435 15.3973 15.3973 k = 0.5000 0.1901 0.9471 ( 5628 PWs) bands (ev): -10.3631 -10.3631 -10.3626 -10.3626 -0.2290 -0.2290 -0.1444 -0.1444 0.8578 0.8578 1.0699 1.0699 2.1419 2.1419 2.2838 2.2838 11.2683 11.2683 11.2825 11.2825 12.7474 12.7474 12.7870 12.7870 15.4802 15.4802 k = 0.5000 0.1901 0.9261 ( 5620 PWs) bands (ev): -10.3906 -10.3906 -10.3901 -10.3901 -0.1968 -0.1968 -0.1095 -0.1095 0.8954 0.8954 1.1209 1.1209 2.1292 2.1292 2.2824 2.2824 11.3488 11.3488 11.3618 11.3618 12.8023 12.8023 12.8414 12.8414 15.5596 15.5596 k = 0.5000 0.1901 0.9050 ( 5616 PWs) bands (ev): -10.4187 -10.4187 -10.4182 -10.4182 -0.1635 -0.1635 -0.0738 -0.0738 0.9338 0.9338 1.1733 1.1733 2.1171 2.1171 2.2824 2.2824 11.4265 11.4265 11.4380 11.4380 12.8685 12.8685 12.9068 12.9068 15.6349 15.6349 k = 0.5000 0.1901 0.8840 ( 5622 PWs) bands (ev): -10.4473 -10.4473 -10.4468 -10.4468 -0.1293 -0.1293 -0.0373 -0.0373 0.9730 0.9730 1.2271 1.2271 2.1059 2.1059 2.2840 2.2840 11.5011 11.5011 11.5107 11.5107 12.9461 12.9461 12.9832 12.9832 15.7052 15.7052 k = 0.5000 0.1901 0.8629 ( 5618 PWs) bands (ev): -10.4764 -10.4764 -10.4758 -10.4758 -0.0942 -0.0942 -0.0002 -0.0002 1.0127 1.0127 1.2821 1.2821 2.0957 2.0957 2.2875 2.2875 11.5727 11.5727 11.5800 11.5800 13.0345 13.0345 13.0700 13.0700 15.7697 15.7697 k = 0.5000 0.1901 0.8419 ( 5618 PWs) bands (ev): -10.5057 -10.5057 -10.5052 -10.5052 -0.0585 -0.0585 0.0374 0.0374 1.0528 1.0528 1.3380 1.3380 2.0869 2.0869 2.2931 2.2931 11.6413 11.6413 11.6461 11.6461 13.1329 13.1329 13.1665 13.1665 15.8270 15.8271 k = 0.5000 0.1901 0.8208 ( 5622 PWs) bands (ev): -10.5354 -10.5354 -10.5348 -10.5348 -0.0221 -0.0221 0.0753 0.0753 1.0931 1.0931 1.3947 1.3947 2.0798 2.0798 2.3010 2.3010 11.7073 11.7073 11.7096 11.7096 13.2399 13.2399 13.2714 13.2714 15.8756 15.8756 k = 0.5000 0.1901 0.7998 ( 5618 PWs) bands (ev): -10.5652 -10.5652 -10.5647 -10.5647 0.0146 0.0146 0.1133 0.1133 1.1336 1.1336 1.4517 1.4517 2.0748 2.0748 2.3117 2.3117 11.7709 11.7709 11.7714 11.7714 13.3541 13.3541 13.3835 13.3835 15.9133 15.9133 k = 0.5000 0.1901 0.7787 ( 5622 PWs) bands (ev): -10.5952 -10.5952 -10.5946 -10.5946 0.0515 0.0515 0.1512 0.1512 1.1742 1.1742 1.5087 1.5087 2.0726 2.0726 2.3253 2.3253 11.8308 11.8308 11.8340 11.8340 13.4736 13.4736 13.5007 13.5007 15.9380 15.9380 k = 0.5000 0.1901 0.7577 ( 5628 PWs) bands (ev): -10.6252 -10.6252 -10.6247 -10.6247 0.0884 0.0884 0.1887 0.1887 1.2147 1.2147 1.5650 1.5650 2.0738 2.0738 2.3420 2.3420 11.8900 11.8900 11.8958 11.8958 13.5960 13.5960 13.6210 13.6210 15.9471 15.9471 k = 0.5000 0.1901 0.7367 ( 5634 PWs) bands (ev): -10.6553 -10.6553 -10.6547 -10.6547 0.1251 0.1251 0.2256 0.2256 1.2553 1.2553 1.6199 1.6199 2.0794 2.0794 2.3620 2.3620 11.9489 11.9489 11.9573 11.9573 13.7188 13.7188 13.7415 13.7415 15.9390 15.9390 k = 0.5000 0.1901 0.7156 ( 5622 PWs) bands (ev): -10.6853 -10.6853 -10.6847 -10.6847 0.1615 0.1615 0.2616 0.2616 1.2957 1.2957 1.6724 1.6724 2.0904 2.0904 2.3855 2.3855 12.0083 12.0083 12.0191 12.0191 13.8385 13.8385 13.8591 13.8591 15.9136 15.9136 k = 0.5000 0.1901 0.6946 ( 5622 PWs) bands (ev): -10.7151 -10.7151 -10.7146 -10.7146 0.1971 0.1971 0.2965 0.2965 1.3363 1.3363 1.7213 1.7213 2.1080 2.1080 2.4125 2.4125 12.0684 12.0684 12.0815 12.0815 13.9509 13.9509 13.9693 13.9693 15.8738 15.8738 k = 0.5000 0.1901 0.6735 ( 5630 PWs) bands (ev): -10.7448 -10.7448 -10.7443 -10.7443 0.2320 0.2320 0.3299 0.3299 1.3770 1.3770 1.7657 1.7657 2.1335 2.1335 2.4431 2.4431 12.1297 12.1297 12.1449 12.1449 14.0504 14.0504 14.0667 14.0667 15.8250 15.8250 k = 0.5000 0.1901 0.6525 ( 5642 PWs) bands (ev): -10.7742 -10.7742 -10.7737 -10.7737 0.2657 0.2657 0.3617 0.3617 1.4180 1.4180 1.8048 1.8048 2.1675 2.1675 2.4773 2.4773 12.1926 12.1926 12.2097 12.2097 14.1306 14.1306 14.1448 14.1448 15.7750 15.7750 k = 0.5000 0.1901 0.6314 ( 5642 PWs) bands (ev): -10.8033 -10.8033 -10.8028 -10.8028 0.2980 0.2980 0.3915 0.3915 1.4594 1.4594 1.8390 1.8390 2.2099 2.2099 2.5150 2.5150 12.2571 12.2571 12.2761 12.2761 14.1841 14.1841 14.1964 14.1964 15.7317 15.7317 k = 0.5000 0.1901 0.6104 ( 5644 PWs) bands (ev): -10.8320 -10.8320 -10.8315 -10.8315 0.3288 0.3288 0.4193 0.4193 1.5016 1.5016 1.8691 1.8691 2.2598 2.2598 2.5560 2.5560 12.3235 12.3235 12.3442 12.3442 14.2047 14.2047 14.2154 14.2154 15.7005 15.7005 k = 0.5000 0.1901 0.5893 ( 5648 PWs) bands (ev): -10.8602 -10.8602 -10.8598 -10.8598 0.3579 0.3579 0.4447 0.4447 1.5446 1.5446 1.8965 1.8965 2.3159 2.3159 2.6001 2.6001 12.3918 12.3918 12.4140 12.4140 14.1896 14.1896 14.1988 14.1988 15.6813 15.6813 k = 0.5000 0.1901 0.5683 ( 5646 PWs) bands (ev): -10.8880 -10.8880 -10.8875 -10.8875 0.3850 0.3850 0.4677 0.4677 1.5886 1.5886 1.9225 1.9225 2.3769 2.3769 2.6470 2.6470 12.4621 12.4621 12.4857 12.4857 14.1403 14.1403 14.1485 14.1485 15.6673 15.6673 k = 0.5000 0.1901 0.5472 ( 5654 PWs) bands (ev): -10.9152 -10.9152 -10.9148 -10.9148 0.4100 0.4100 0.4882 0.4882 1.6338 1.6338 1.9483 1.9483 2.4414 2.4414 2.6966 2.6966 12.5345 12.5345 12.5592 12.5592 14.0624 14.0624 14.0698 14.0698 15.6471 15.6471 k = 0.5000 0.1901 0.5262 ( 5654 PWs) bands (ev): -10.9418 -10.9418 -10.9414 -10.9414 0.4328 0.4328 0.5062 0.5062 1.6802 1.6802 1.9747 1.9747 2.5085 2.5085 2.7484 2.7484 12.6087 12.6087 12.6342 12.6342 13.9627 13.9627 13.9695 13.9695 15.6100 15.6100 k = 0.5000 0.1901 0.5051 ( 5658 PWs) bands (ev): -10.9678 -10.9678 -10.9674 -10.9674 0.4533 0.4533 0.5217 0.5217 1.7277 1.7277 2.0023 2.0023 2.5774 2.5774 2.8022 2.8022 12.6847 12.6847 12.7104 12.7104 13.8475 13.8475 13.8544 13.8544 15.5504 15.5504 k = 0.5000 0.1901 0.4841 ( 5648 PWs) bands (ev): -10.9931 -10.9931 -10.9927 -10.9927 0.4716 0.4716 0.5348 0.5348 1.7765 1.7765 2.0314 2.0314 2.6476 2.6476 2.8576 2.8576 12.7620 12.7620 12.7872 12.7872 13.7222 13.7222 13.7300 13.7300 15.4694 15.4694 k = 0.5000 0.1901 0.4630 ( 5636 PWs) bands (ev): -11.0177 -11.0177 -11.0173 -11.0173 0.4877 0.4877 0.5457 0.5457 1.8263 1.8263 2.0622 2.0622 2.7185 2.7185 2.9143 2.9143 12.8401 12.8401 12.8632 12.8632 13.5911 13.5911 13.6016 13.6016 15.3715 15.3715 k = 0.5000 0.1901 0.4420 ( 5636 PWs) bands (ev): -11.0414 -11.0414 -11.0411 -11.0411 0.5015 0.5015 0.5545 0.5545 1.8770 1.8770 2.0946 2.0946 2.7897 2.7897 2.9719 2.9719 12.9176 12.9176 12.9352 12.9352 13.4580 13.4580 13.4750 13.4750 15.2625 15.2625 k = 0.5000 0.1901 0.4209 ( 5634 PWs) bands (ev): -11.0644 -11.0644 -11.0640 -11.0640 0.5133 0.5133 0.5613 0.5613 1.9284 1.9284 2.1286 2.1286 2.8608 2.8608 3.0301 3.0301 12.9906 12.9906 12.9935 12.9935 13.3290 13.3290 13.3617 13.3617 15.1477 15.1477 k = 0.5000 0.1901 0.3999 ( 5636 PWs) bands (ev): -11.0864 -11.0864 -11.0861 -11.0861 0.5231 0.5231 0.5665 0.5665 1.9803 1.9803 2.1640 2.1640 2.9315 2.9315 3.0885 3.0885 13.0083 13.0083 13.0384 13.0384 13.2254 13.2254 13.2927 13.2927 15.0312 15.0312 k = 0.5000 0.1901 0.3788 ( 5632 PWs) bands (ev): -11.1076 -11.1076 -11.1073 -11.1073 0.5311 0.5311 0.5701 0.5701 2.0323 2.0323 2.2005 2.2005 3.0015 3.0015 3.1469 3.1469 12.9460 12.9460 12.9894 12.9894 13.2197 13.2197 13.3022 13.3022 14.9166 14.9166 k = 0.5000 0.1901 0.3578 ( 5636 PWs) bands (ev): -11.1278 -11.1278 -11.1275 -11.1275 0.5375 0.5375 0.5723 0.5723 2.0843 2.0843 2.2378 2.2378 3.0704 3.0704 3.2047 3.2047 12.8391 12.8391 12.8748 12.8748 13.2804 13.2804 13.3577 13.3577 14.8069 14.8069 k = 0.5000 0.1901 0.3368 ( 5640 PWs) bands (ev): -11.1470 -11.1470 -11.1468 -11.1468 0.5424 0.5424 0.5735 0.5735 2.1358 2.1358 2.2756 2.2756 3.1379 3.1379 3.2617 3.2617 12.7200 12.7200 12.7502 12.7502 13.3511 13.3511 13.4260 13.4260 14.7052 14.7052 k = 0.5000 0.1901 0.3157 ( 5628 PWs) bands (ev): -11.1653 -11.1653 -11.1650 -11.1650 0.5461 0.5461 0.5736 0.5736 2.1866 2.1866 2.3136 2.3136 3.2037 3.2037 3.3176 3.3176 12.5995 12.5995 12.6263 12.6263 13.4197 13.4197 13.4945 13.4945 14.6150 14.6150 k = 0.5000 0.1901 0.2947 ( 5626 PWs) bands (ev): -11.1825 -11.1825 -11.1822 -11.1822 0.5487 0.5487 0.5730 0.5730 2.2364 2.2364 2.3513 2.3513 3.2676 3.2676 3.3719 3.3719 12.4815 12.4815 12.5060 12.5060 13.4805 13.4805 13.5565 13.5565 14.5403 14.5403 k = 0.5000 0.1901 0.2736 ( 5630 PWs) bands (ev): -11.1986 -11.1986 -11.1984 -11.1984 0.5504 0.5504 0.5718 0.5718 2.2847 2.2847 2.3884 2.3884 3.3291 3.3291 3.4243 3.4243 12.3677 12.3677 12.3905 12.3905 13.5287 13.5287 13.6059 13.6059 14.4859 14.4859 k = 0.5000 0.1901 0.2526 ( 5626 PWs) bands (ev): -11.2136 -11.2136 -11.2134 -11.2134 0.5514 0.5514 0.5701 0.5701 2.3313 2.3313 2.4245 2.4245 3.3880 3.3880 3.4745 3.4745 12.2595 12.2595 12.2806 12.2806 13.5595 13.5595 13.6365 13.6365 14.4566 14.4567 k = 0.5000 0.1901 0.2315 ( 5626 PWs) bands (ev): -11.2276 -11.2276 -11.2274 -11.2274 0.5517 0.5517 0.5680 0.5680 2.3759 2.3759 2.4591 2.4591 3.4439 3.4439 3.5220 3.5220 12.1575 12.1575 12.1772 12.1772 13.5704 13.5704 13.6447 13.6447 14.4552 14.4553 k = 0.5000 0.1901 0.2105 ( 5618 PWs) bands (ev): -11.2404 -11.2404 -11.2402 -11.2402 0.5516 0.5516 0.5657 0.5657 2.4182 2.4182 2.4920 2.4920 3.4966 3.4966 3.5666 3.5666 12.0624 12.0624 12.0807 12.0807 13.5622 13.5622 13.6313 13.6313 14.4808 14.4808 k = 0.5000 0.1901 0.1894 ( 5618 PWs) bands (ev): -11.2520 -11.2520 -11.2518 -11.2518 0.5512 0.5512 0.5633 0.5633 2.4577 2.4577 2.5228 2.5228 3.5457 3.5457 3.6079 3.6079 11.9748 11.9748 11.9916 11.9916 13.5394 13.5394 13.6016 13.6016 14.5287 14.5288 k = 0.5000 0.1901 0.1684 ( 5620 PWs) bands (ev): -11.2624 -11.2624 -11.2623 -11.2623 0.5505 0.5505 0.5609 0.5609 2.4943 2.4943 2.5510 2.5510 3.5909 3.5909 3.6456 3.6456 11.8952 11.8952 11.9104 11.9104 13.5077 13.5077 13.5624 13.5624 14.5930 14.5931 k = 0.5000 0.1901 0.1473 ( 5616 PWs) bands (ev): -11.2717 -11.2717 -11.2716 -11.2716 0.5498 0.5498 0.5585 0.5585 2.5277 2.5277 2.5764 2.5764 3.6319 3.6319 3.6793 3.6793 11.8241 11.8241 11.8376 11.8376 13.4722 13.4722 13.5194 13.5194 14.6681 14.6681 k = 0.5000 0.1901 0.1263 ( 5614 PWs) bands (ev): -11.2797 -11.2797 -11.2796 -11.2796 0.5490 0.5490 0.5563 0.5563 2.5576 2.5576 2.5987 2.5987 3.6685 3.6685 3.7088 3.7088 11.7617 11.7617 11.7735 11.7735 13.4367 13.4367 13.4766 13.4766 14.7493 14.7493 k = 0.5000 0.1901 0.1052 ( 5610 PWs) bands (ev): -11.2866 -11.2866 -11.2865 -11.2865 0.5483 0.5483 0.5542 0.5542 2.5837 2.5837 2.6175 2.6175 3.7005 3.7005 3.7338 3.7338 11.7085 11.7085 11.7185 11.7185 13.4040 13.4040 13.4369 13.4369 14.8324 14.8324 k = 0.5000 0.1901 0.0842 ( 5618 PWs) bands (ev): -11.2922 -11.2922 -11.2921 -11.2921 0.5477 0.5477 0.5523 0.5523 2.6060 2.6060 2.6327 2.6327 3.7275 3.7275 3.7540 3.7540 11.6648 11.6648 11.6729 11.6729 13.3759 13.3759 13.4020 13.4020 14.9134 14.9134 k = 0.5000 0.1901 0.0631 ( 5624 PWs) bands (ev): -11.2965 -11.2965 -11.2965 -11.2965 0.5473 0.5473 0.5507 0.5507 2.6242 2.6242 2.6441 2.6441 3.7494 3.7494 3.7692 3.7692 11.6307 11.6307 11.6369 11.6369 13.3538 13.3538 13.3732 13.3732 14.9880 14.9880 k = 0.5000 0.1901 0.0421 ( 5636 PWs) bands (ev): -11.2997 -11.2997 -11.2996 -11.2996 0.5472 0.5472 0.5494 0.5494 2.6382 2.6382 2.6514 2.6514 3.7661 3.7661 3.7792 3.7792 11.6066 11.6066 11.6107 11.6107 13.3383 13.3383 13.3512 13.3512 15.0506 15.0506 k = 0.5000 0.1901 0.0210 ( 5630 PWs) bands (ev): -11.3015 -11.3015 -11.3015 -11.3015 0.5473 0.5473 0.5484 0.5484 2.6479 2.6479 2.6545 2.6545 3.7775 3.7775 3.7840 3.7840 11.5924 11.5924 11.5945 11.5945 13.3301 13.3301 13.3365 13.3365 15.0949 15.0949 k = 0.5000 0.1901 0.0000 ( 5626 PWs) bands (ev): -11.3022 -11.3022 -11.3022 -11.3022 0.5477 0.5477 0.5477 0.5477 2.6534 2.6534 2.6534 2.6534 3.7835 3.7835 3.7835 3.7835 11.5884 11.5884 11.5884 11.5884 13.3295 13.3295 13.3295 13.3295 15.1144 15.1144 k = 0.0000 0.0000 1.4066 ( 5652 PWs) bands (ev): -10.0257 -10.0257 -10.0257 -10.0257 -0.5639 -0.5639 -0.5639 -0.5639 0.4479 0.4479 0.4479 0.4479 2.3529 2.3529 2.3529 2.3529 10.0465 10.0465 10.0465 10.0465 13.4182 13.4182 13.4182 13.4182 13.5092 13.5092 k = 0.0192 0.0073 1.4066 ( 5652 PWs) bands (ev): -10.0257 -10.0257 -10.0257 -10.0257 -0.5716 -0.5716 -0.5560 -0.5560 0.4337 0.4337 0.4619 0.4619 2.3459 2.3459 2.3598 2.3598 10.0469 10.0469 10.0478 10.0478 13.3154 13.3154 13.3554 13.3554 13.5761 13.5761 k = 0.0385 0.0146 1.4066 ( 5656 PWs) bands (ev): -10.0257 -10.0257 -10.0256 -10.0256 -0.5790 -0.5790 -0.5481 -0.5481 0.4197 0.4197 0.4757 0.4757 2.3388 2.3388 2.3665 2.3665 10.0489 10.0489 10.0508 10.0508 13.2029 13.2029 13.2430 13.2430 13.7037 13.7037 k = 0.0577 0.0219 1.4066 ( 5660 PWs) bands (ev): -10.0257 -10.0257 -10.0256 -10.0256 -0.5861 -0.5861 -0.5402 -0.5402 0.4060 0.4060 0.4890 0.4890 2.3319 2.3319 2.3729 2.3729 10.0524 10.0524 10.0553 10.0553 13.0958 13.0958 13.1348 13.1348 13.8381 13.8381 k = 0.0769 0.0293 1.4066 ( 5664 PWs) bands (ev): -10.0257 -10.0257 -10.0256 -10.0256 -0.5927 -0.5927 -0.5325 -0.5325 0.3927 0.3927 0.5017 0.5017 2.3252 2.3252 2.3789 2.3789 10.0573 10.0573 10.0611 10.0611 12.9958 12.9958 13.0334 13.0334 13.9764 13.9764 k = 0.0962 0.0366 1.4066 ( 5666 PWs) bands (ev): -10.0258 -10.0258 -10.0256 -10.0256 -0.5988 -0.5988 -0.5251 -0.5251 0.3802 0.3802 0.5136 0.5136 2.3188 2.3188 2.3845 2.3845 10.0633 10.0633 10.0680 10.0680 12.9037 12.9037 12.9400 12.9400 14.1168 14.1168 k = 0.1154 0.0439 1.4066 ( 5678 PWs) bands (ev): -10.0258 -10.0258 -10.0256 -10.0256 -0.6043 -0.6043 -0.5182 -0.5182 0.3686 0.3686 0.5245 0.5245 2.3129 2.3129 2.3896 2.3896 10.0699 10.0699 10.0755 10.0755 12.8203 12.8203 12.8553 12.8553 14.2579 14.2579 k = 0.1346 0.0512 1.4066 ( 5674 PWs) bands (ev): -10.0258 -10.0258 -10.0256 -10.0256 -0.6092 -0.6092 -0.5118 -0.5118 0.3581 0.3581 0.5342 0.5342 2.3075 2.3075 2.3942 2.3942 10.0770 10.0770 10.0833 10.0833 12.7464 12.7464 12.7801 12.7801 14.3977 14.3977 k = 0.1538 0.0585 1.4066 ( 5668 PWs) bands (ev): -10.0258 -10.0258 -10.0256 -10.0256 -0.6135 -0.6135 -0.5061 -0.5061 0.3488 0.3488 0.5428 0.5428 2.3028 2.3028 2.3981 2.3981 10.0839 10.0839 10.0910 10.0910 12.6824 12.6824 12.7150 12.7150 14.5333 14.5333 k = 0.1731 0.0658 1.4066 ( 5660 PWs) bands (ev): -10.0258 -10.0258 -10.0255 -10.0255 -0.6170 -0.6170 -0.5013 -0.5013 0.3410 0.3410 0.5499 0.5499 2.2987 2.2987 2.4013 2.4013 10.0904 10.0904 10.0981 10.0981 12.6291 12.6291 12.6608 12.6608 14.6608 14.6608 k = 0.1923 0.0731 1.4066 ( 5660 PWs) bands (ev): -10.0258 -10.0258 -10.0255 -10.0255 -0.6197 -0.6197 -0.4974 -0.4974 0.3347 0.3347 0.5555 0.5555 2.2955 2.2955 2.4039 2.4039 10.0959 10.0959 10.1041 10.1041 12.5870 12.5870 12.6179 12.6179 14.7744 14.7744 k = 0.2115 0.0804 1.4066 ( 5656 PWs) bands (ev): -10.0258 -10.0258 -10.0255 -10.0255 -0.6217 -0.6217 -0.4946 -0.4946 0.3302 0.3302 0.5596 0.5596 2.2932 2.2932 2.4057 2.4057 10.1001 10.1001 10.1087 10.1087 12.5566 12.5566 12.5868 12.5868 14.8664 14.8664 k = 0.2308 0.0878 1.4066 ( 5666 PWs) bands (ev): -10.0258 -10.0258 -10.0255 -10.0255 -0.6229 -0.6229 -0.4928 -0.4928 0.3274 0.3274 0.5621 0.5621 2.2917 2.2917 2.4069 2.4069 10.1028 10.1028 10.1116 10.1116 12.5382 12.5382 12.5681 12.5681 14.9275 14.9275 k = 0.2500 0.0951 1.4066 ( 5660 PWs) bands (ev): -10.0258 -10.0258 -10.0255 -10.0255 -0.6233 -0.6233 -0.4922 -0.4922 0.3265 0.3265 0.5630 0.5630 2.2913 2.2913 2.4072 2.4072 10.1037 10.1037 10.1126 10.1126 12.5320 12.5320 12.5618 12.5618 14.9491 14.9491 Writing output data file Cs.save init_run : 0.12s CPU 0.44s WALL ( 1 calls) electrons : 216.73s CPU 220.46s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.10s WALL ( 1 calls) potinit : 0.03s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 216.73s CPU 220.45s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.08s WALL ( 399 calls) cegterg : 200.44s CPU 202.77s WALL ( 750 calls) Called by sum_band: Called by *egterg: h_psi : 167.00s CPU 169.07s WALL ( 12253 calls) g_psi : 0.25s CPU 0.26s WALL ( 11104 calls) cdiaghg : 33.73s CPU 34.30s WALL ( 11503 calls) cegterg:over : 3.82s CPU 3.69s WALL ( 11104 calls) cegterg:upda : 3.38s CPU 3.43s WALL ( 11104 calls) cegterg:last : 1.18s CPU 1.27s WALL ( 1950 calls) cdiaghg:chol : 1.99s CPU 1.99s WALL ( 11503 calls) cdiaghg:inve : 0.56s CPU 0.58s WALL ( 11503 calls) cdiaghg:para : 2.42s CPU 2.30s WALL ( 23006 calls) Called by h_psi: h_psi:vloc : 155.37s CPU 157.06s WALL ( 12253 calls) h_psi:vnl : 11.48s CPU 11.83s WALL ( 12253 calls) add_vuspsi : 7.28s CPU 7.54s WALL ( 12253 calls) General routines calbec : 4.14s CPU 4.26s WALL ( 12253 calls) fft : 0.00s CPU 0.01s WALL ( 13 calls) fftw : 147.01s CPU 148.82s WALL ( 630080 calls) davcio : 0.07s CPU 0.09s WALL ( 798 calls) Parallel routines fft_scatter : 41.73s CPU 42.62s WALL ( 630093 calls) PWSCF : 3m49.22s CPU 4m27.83s WALL This run was terminated on: 17:36:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=