Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 8:28 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: ./SrCN2.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 52 28 8 1281 501 81 Max 53 29 9 1284 511 85 Sum 1887 1011 303 46159 18213 2955 bravais-lattice index = 14 lattice parameter (alat) = 10.4116 a.u. unit-cell volume = 462.1553 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.411606 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.739976 celldm(5)= 0.739976 celldm(6)= 0.739976 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.739976 0.672633 0.000000 ) a(3) = ( 0.739976 0.286057 0.608775 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.100119 -0.698583 ) b(2) = ( 0.000000 1.486695 -0.698583 ) b(3) = ( 0.000000 0.000000 1.642644 ) PseudoPot. # 1 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01070 C( 1.00) Sr 10.00 87.62000 Sr( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 323 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030960 k( 2) = ( 0.0106383 -0.0117034 -0.0074317), wk = 0.0030960 k( 3) = ( 0.0212766 -0.0234068 -0.0148635), wk = 0.0030960 k( 4) = ( 0.0319149 -0.0351102 -0.0222952), wk = 0.0030960 k( 5) = ( 0.0425532 -0.0468136 -0.0297269), wk = 0.0030960 k( 6) = ( 0.0531915 -0.0585170 -0.0371587), wk = 0.0030960 k( 7) = ( 0.0638298 -0.0702203 -0.0445904), wk = 0.0030960 k( 8) = ( 0.0744681 -0.0819237 -0.0520221), wk = 0.0030960 k( 9) = ( 0.0851064 -0.0936271 -0.0594539), wk = 0.0030960 k( 10) = ( 0.0957447 -0.1053305 -0.0668856), wk = 0.0030960 k( 11) = ( 0.1063830 -0.1170339 -0.0743173), wk = 0.0030960 k( 12) = ( 0.1170213 -0.1287373 -0.0817491), wk = 0.0030960 k( 13) = ( 0.1276596 -0.1404407 -0.0891808), wk = 0.0030960 k( 14) = ( 0.1382979 -0.1521441 -0.0966125), wk = 0.0030960 k( 15) = ( 0.1489362 -0.1638475 -0.1040442), wk = 0.0030960 k( 16) = ( 0.1595745 -0.1755509 -0.1114760), wk = 0.0030960 k( 17) = ( 0.1702128 -0.1872543 -0.1189077), wk = 0.0030960 k( 18) = ( 0.1808511 -0.1989576 -0.1263394), wk = 0.0030960 k( 19) = ( 0.1914894 -0.2106610 -0.1337712), wk = 0.0030960 k( 20) = ( 0.2021277 -0.2223644 -0.1412029), wk = 0.0030960 k( 21) = ( 0.2127660 -0.2340678 -0.1486346), wk = 0.0030960 k( 22) = ( 0.2234043 -0.2457712 -0.1560664), wk = 0.0030960 k( 23) = ( 0.2340425 -0.2574746 -0.1634981), wk = 0.0030960 k( 24) = ( 0.2446809 -0.2691780 -0.1709298), wk = 0.0030960 k( 25) = ( 0.2553191 -0.2808814 -0.1783616), wk = 0.0030960 k( 26) = ( 0.2659574 -0.2925848 -0.1857933), wk = 0.0030960 k( 27) = ( 0.2765957 -0.3042882 -0.1932250), wk = 0.0030960 k( 28) = ( 0.2872340 -0.3159915 -0.2006568), wk = 0.0030960 k( 29) = ( 0.2978723 -0.3276949 -0.2080885), wk = 0.0030960 k( 30) = ( 0.3085106 -0.3393983 -0.2155202), wk = 0.0030960 k( 31) = ( 0.3191489 -0.3511017 -0.2229520), wk = 0.0030960 k( 32) = ( 0.3297872 -0.3628051 -0.2303837), wk = 0.0030960 k( 33) = ( 0.3404255 -0.3745085 -0.2378154), wk = 0.0030960 k( 34) = ( 0.3510638 -0.3862119 -0.2452472), wk = 0.0030960 k( 35) = ( 0.3617021 -0.3979153 -0.2526789), wk = 0.0030960 k( 36) = ( 0.3723404 -0.4096187 -0.2601106), wk = 0.0030960 k( 37) = ( 0.3829787 -0.4213221 -0.2675423), wk = 0.0030960 k( 38) = ( 0.3936170 -0.4330255 -0.2749741), wk = 0.0030960 k( 39) = ( 0.4042553 -0.4447288 -0.2824058), wk = 0.0030960 k( 40) = ( 0.4148936 -0.4564322 -0.2898375), wk = 0.0030960 k( 41) = ( 0.4255319 -0.4681356 -0.2972693), wk = 0.0030960 k( 42) = ( 0.4361702 -0.4798390 -0.3047010), wk = 0.0030960 k( 43) = ( 0.4468085 -0.4915424 -0.3121327), wk = 0.0030960 k( 44) = ( 0.4574468 -0.5032458 -0.3195645), wk = 0.0030960 k( 45) = ( 0.4680851 -0.5149492 -0.3269962), wk = 0.0030960 k( 46) = ( 0.4787234 -0.5266526 -0.3344279), wk = 0.0030960 k( 47) = ( 0.4893617 -0.5383560 -0.3418597), wk = 0.0030960 k( 48) = ( 0.5000000 -0.5500594 -0.3492914), wk = 0.0030960 k( 49) = ( 0.5000000 -0.5500594 -0.3492914), wk = 0.0030960 k( 50) = ( 0.5000000 -0.5406924 -0.3640423), wk = 0.0030960 k( 51) = ( 0.5000000 -0.5313254 -0.3787933), wk = 0.0030960 k( 52) = ( 0.5000000 -0.5219585 -0.3935443), wk = 0.0030960 k( 53) = ( 0.5000000 -0.5125915 -0.4082952), wk = 0.0030960 k( 54) = ( 0.5000000 -0.5032246 -0.4230462), wk = 0.0030960 k( 55) = ( 0.5000000 -0.4938576 -0.4377971), wk = 0.0030960 k( 56) = ( 0.5000000 -0.4844907 -0.4525481), wk = 0.0030960 k( 57) = ( 0.5000000 -0.4751237 -0.4672990), wk = 0.0030960 k( 58) = ( 0.5000000 -0.4657568 -0.4820500), wk = 0.0030960 k( 59) = ( 0.5000000 -0.4563898 -0.4968009), wk = 0.0030960 k( 60) = ( 0.5000000 -0.4470228 -0.5115519), wk = 0.0030960 k( 61) = ( 0.5000000 -0.4376559 -0.5263029), wk = 0.0030960 k( 62) = ( 0.5000000 -0.4282889 -0.5410538), wk = 0.0030960 k( 63) = ( 0.5000000 -0.4189220 -0.5558048), wk = 0.0030960 k( 64) = ( 0.5000000 -0.4095550 -0.5705557), wk = 0.0030960 k( 65) = ( 0.5000000 -0.4001881 -0.5853067), wk = 0.0030960 k( 66) = ( 0.5000000 -0.3908211 -0.6000576), wk = 0.0030960 k( 67) = ( 0.5000000 -0.3814542 -0.6148086), wk = 0.0030960 k( 68) = ( 0.5000000 -0.3720872 -0.6295596), wk = 0.0030960 k( 69) = ( 0.5000000 -0.3627202 -0.6443105), wk = 0.0030960 k( 70) = ( 0.5000000 -0.3533533 -0.6590615), wk = 0.0030960 k( 71) = ( 0.5000000 -0.3439863 -0.6738124), wk = 0.0030960 k( 72) = ( 0.5000000 -0.3346194 -0.6885634), wk = 0.0030960 k( 73) = ( 0.5000000 -0.3252524 -0.7033143), wk = 0.0030960 k( 74) = ( 0.5000000 -0.3158855 -0.7180653), wk = 0.0030960 k( 75) = ( 0.5000000 -0.3065185 -0.7328162), wk = 0.0030960 k( 76) = ( 0.5000000 -0.2971516 -0.7475672), wk = 0.0030960 k( 77) = ( 0.5000000 -0.2877846 -0.7623182), wk = 0.0030960 k( 78) = ( 0.5000000 -0.2784176 -0.7770691), wk = 0.0030960 k( 79) = ( 0.5000000 -0.2690507 -0.7918201), wk = 0.0030960 k( 80) = ( 0.5000000 -0.2596837 -0.8065710), wk = 0.0030960 k( 81) = ( 0.5000000 -0.2503168 -0.8213220), wk = 0.0030960 k( 82) = ( 0.7983832 -0.1349690 -0.5758436), wk = 0.0030960 k( 83) = ( 0.7921669 -0.1281303 -0.5612898), wk = 0.0030960 k( 84) = ( 0.7859506 -0.1212916 -0.5467360), wk = 0.0030960 k( 85) = ( 0.7797343 -0.1144529 -0.5321822), wk = 0.0030960 k( 86) = ( 0.7735180 -0.1076142 -0.5176284), wk = 0.0030960 k( 87) = ( 0.7673016 -0.1007755 -0.5030746), wk = 0.0030960 k( 88) = ( 0.7610853 -0.0939368 -0.4885208), wk = 0.0030960 k( 89) = ( 0.7548690 -0.0870982 -0.4739670), wk = 0.0030960 k( 90) = ( 0.7486527 -0.0802595 -0.4594131), wk = 0.0030960 k( 91) = ( 0.7424364 -0.0734208 -0.4448593), wk = 0.0030960 k( 92) = ( 0.7362201 -0.0665821 -0.4303055), wk = 0.0030960 k( 93) = ( 0.7300037 -0.0597434 -0.4157517), wk = 0.0030960 k( 94) = ( 0.7237874 -0.0529047 -0.4011979), wk = 0.0030960 k( 95) = ( 0.7175711 -0.0460660 -0.3866441), wk = 0.0030960 k( 96) = ( 0.7113548 -0.0392274 -0.3720903), wk = 0.0030960 k( 97) = ( 0.7051385 -0.0323887 -0.3575365), wk = 0.0030960 k( 98) = ( 0.6989222 -0.0255500 -0.3429827), wk = 0.0030960 k( 99) = ( 0.6927058 -0.0187113 -0.3284289), wk = 0.0030960 k( 100) = ( 0.6864895 -0.0118726 -0.3138751), wk = 0.0030960 k( 101) = ( 0.6802732 -0.0050339 -0.2993213), wk = 0.0030960 k( 102) = ( 0.6740569 0.0018048 -0.2847674), wk = 0.0030960 k( 103) = ( 0.6678406 0.0086434 -0.2702136), wk = 0.0030960 k( 104) = ( 0.6616243 0.0154821 -0.2556598), wk = 0.0030960 k( 105) = ( 0.6554079 0.0223208 -0.2411060), wk = 0.0030960 k( 106) = ( 0.6491916 0.0291595 -0.2265522), wk = 0.0030960 k( 107) = ( 0.6429753 0.0359982 -0.2119984), wk = 0.0030960 k( 108) = ( 0.6367590 0.0428369 -0.1974446), wk = 0.0030960 k( 109) = ( 0.6305427 0.0496756 -0.1828908), wk = 0.0030960 k( 110) = ( 0.6243264 0.0565143 -0.1683370), wk = 0.0030960 k( 111) = ( 0.6181100 0.0633529 -0.1537832), wk = 0.0030960 k( 112) = ( 0.6118937 0.0701916 -0.1392294), wk = 0.0030960 k( 113) = ( 0.6056774 0.0770303 -0.1246756), wk = 0.0030960 k( 114) = ( 0.5994611 0.0838690 -0.1101218), wk = 0.0030960 k( 115) = ( 0.5932448 0.0907077 -0.0955679), wk = 0.0030960 k( 116) = ( 0.5870284 0.0975464 -0.0810141), wk = 0.0030960 k( 117) = ( 0.5808121 0.1043851 -0.0664603), wk = 0.0030960 k( 118) = ( 0.5745958 0.1112238 -0.0519065), wk = 0.0030960 k( 119) = ( 0.5683795 0.1180624 -0.0373527), wk = 0.0030960 k( 120) = ( 0.5621632 0.1249011 -0.0227989), wk = 0.0030960 k( 121) = ( 0.5559469 0.1317398 -0.0082451), wk = 0.0030960 k( 122) = ( 0.5497305 0.1385785 0.0063087), wk = 0.0030960 k( 123) = ( 0.5435142 0.1454172 0.0208625), wk = 0.0030960 k( 124) = ( 0.5372979 0.1522559 0.0354163), wk = 0.0030960 k( 125) = ( 0.5310816 0.1590946 0.0499701), wk = 0.0030960 k( 126) = ( 0.5248653 0.1659333 0.0645239), wk = 0.0030960 k( 127) = ( 0.5186489 0.1727719 0.0790778), wk = 0.0030960 k( 128) = ( 0.5124326 0.1796106 0.0936316), wk = 0.0030960 k( 129) = ( 0.5062163 0.1864493 0.1081854), wk = 0.0030960 k( 130) = ( 0.5000000 0.1932880 0.1227392), wk = 0.0030960 k( 131) = ( 0.5000000 0.1932880 0.1227392), wk = 0.0030960 k( 132) = ( 0.4843750 0.1872478 0.1189036), wk = 0.0030960 k( 133) = ( 0.4687500 0.1812075 0.1150680), wk = 0.0030960 k( 134) = ( 0.4531250 0.1751673 0.1112324), wk = 0.0030960 k( 135) = ( 0.4375000 0.1691270 0.1073968), wk = 0.0030960 k( 136) = ( 0.4218750 0.1630868 0.1035612), wk = 0.0030960 k( 137) = ( 0.4062500 0.1570465 0.0997256), wk = 0.0030960 k( 138) = ( 0.3906250 0.1510063 0.0958900), wk = 0.0030960 k( 139) = ( 0.3750000 0.1449660 0.0920544), wk = 0.0030960 k( 140) = ( 0.3593750 0.1389258 0.0882188), wk = 0.0030960 k( 141) = ( 0.3437500 0.1328855 0.0843832), wk = 0.0030960 k( 142) = ( 0.3281250 0.1268453 0.0805476), wk = 0.0030960 k( 143) = ( 0.3125000 0.1208050 0.0767120), wk = 0.0030960 k( 144) = ( 0.2968750 0.1147648 0.0728764), wk = 0.0030960 k( 145) = ( 0.2812500 0.1087245 0.0690408), wk = 0.0030960 k( 146) = ( 0.2656250 0.1026843 0.0652052), wk = 0.0030960 k( 147) = ( 0.2500000 0.0966440 0.0613696), wk = 0.0030960 k( 148) = ( 0.2343750 0.0906038 0.0575340), wk = 0.0030960 k( 149) = ( 0.2187500 0.0845635 0.0536984), wk = 0.0030960 k( 150) = ( 0.2031250 0.0785233 0.0498628), wk = 0.0030960 k( 151) = ( 0.1875000 0.0724830 0.0460272), wk = 0.0030960 k( 152) = ( 0.1718750 0.0664428 0.0421916), wk = 0.0030960 k( 153) = ( 0.1562500 0.0604025 0.0383560), wk = 0.0030960 k( 154) = ( 0.1406250 0.0543623 0.0345204), wk = 0.0030960 k( 155) = ( 0.1250000 0.0483220 0.0306848), wk = 0.0030960 k( 156) = ( 0.1093750 0.0422818 0.0268492), wk = 0.0030960 k( 157) = ( 0.0937500 0.0362415 0.0230136), wk = 0.0030960 k( 158) = ( 0.0781250 0.0302013 0.0191780), wk = 0.0030960 k( 159) = ( 0.0625000 0.0241610 0.0153424), wk = 0.0030960 k( 160) = ( 0.0468750 0.0181208 0.0115068), wk = 0.0030960 k( 161) = ( 0.0312500 0.0120805 0.0076712), wk = 0.0030960 k( 162) = ( 0.0156250 0.0060403 0.0038356), wk = 0.0030960 k( 163) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030960 k( 164) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030960 k( 165) = ( 0.0062644 -0.0068916 -0.0146665), wk = 0.0030960 k( 166) = ( 0.0125289 -0.0137832 -0.0293329), wk = 0.0030960 k( 167) = ( 0.0187933 -0.0206749 -0.0439994), wk = 0.0030960 k( 168) = ( 0.0250577 -0.0275665 -0.0586659), wk = 0.0030960 k( 169) = ( 0.0313222 -0.0344581 -0.0733323), wk = 0.0030960 k( 170) = ( 0.0375866 -0.0413497 -0.0879988), wk = 0.0030960 k( 171) = ( 0.0438511 -0.0482414 -0.1026653), wk = 0.0030960 k( 172) = ( 0.0501155 -0.0551330 -0.1173317), wk = 0.0030960 k( 173) = ( 0.0563799 -0.0620246 -0.1319982), wk = 0.0030960 k( 174) = ( 0.0626444 -0.0689162 -0.1466646), wk = 0.0030960 k( 175) = ( 0.0689088 -0.0758079 -0.1613311), wk = 0.0030960 k( 176) = ( 0.0751732 -0.0826995 -0.1759976), wk = 0.0030960 k( 177) = ( 0.0814377 -0.0895911 -0.1906640), wk = 0.0030960 k( 178) = ( 0.0877021 -0.0964827 -0.2053305), wk = 0.0030960 k( 179) = ( 0.0939665 -0.1033743 -0.2199970), wk = 0.0030960 k( 180) = ( 0.1002310 -0.1102660 -0.2346634), wk = 0.0030960 k( 181) = ( 0.1064954 -0.1171576 -0.2493299), wk = 0.0030960 k( 182) = ( 0.1127598 -0.1240492 -0.2639964), wk = 0.0030960 k( 183) = ( 0.1190243 -0.1309408 -0.2786628), wk = 0.0030960 k( 184) = ( 0.1252887 -0.1378325 -0.2933293), wk = 0.0030960 k( 185) = ( 0.1315531 -0.1447241 -0.3079957), wk = 0.0030960 k( 186) = ( 0.1378176 -0.1516157 -0.3226622), wk = 0.0030960 k( 187) = ( 0.1440820 -0.1585073 -0.3373287), wk = 0.0030960 k( 188) = ( 0.1503464 -0.1653989 -0.3519951), wk = 0.0030960 k( 189) = ( 0.1566109 -0.1722906 -0.3666616), wk = 0.0030960 k( 190) = ( 0.1628753 -0.1791822 -0.3813281), wk = 0.0030960 k( 191) = ( 0.1691398 -0.1860738 -0.3959945), wk = 0.0030960 k( 192) = ( 0.1754042 -0.1929654 -0.4106610), wk = 0.0030960 k( 193) = ( 0.1816686 -0.1998571 -0.4253275), wk = 0.0030960 k( 194) = ( 0.1879331 -0.2067487 -0.4399939), wk = 0.0030960 k( 195) = ( 0.1941975 -0.2136403 -0.4546604), wk = 0.0030960 k( 196) = ( 0.2004619 -0.2205319 -0.4693268), wk = 0.0030960 k( 197) = ( 0.2067264 -0.2274236 -0.4839933), wk = 0.0030960 k( 198) = ( 0.2129908 -0.2343152 -0.4986598), wk = 0.0030960 k( 199) = ( 0.2192552 -0.2412068 -0.5133262), wk = 0.0030960 k( 200) = ( 0.2255197 -0.2480984 -0.5279927), wk = 0.0030960 k( 201) = ( 0.2317841 -0.2549900 -0.5426592), wk = 0.0030960 k( 202) = ( 0.2380485 -0.2618817 -0.5573256), wk = 0.0030960 k( 203) = ( 0.2443130 -0.2687733 -0.5719921), wk = 0.0030960 k( 204) = ( 0.2505774 -0.2756649 -0.5866586), wk = 0.0030960 k( 205) = ( 0.2568418 -0.2825565 -0.6013250), wk = 0.0030960 k( 206) = ( 0.2631063 -0.2894482 -0.6159915), wk = 0.0030960 k( 207) = ( 0.2693707 -0.2963398 -0.6306579), wk = 0.0030960 k( 208) = ( 0.2756352 -0.3032314 -0.6453244), wk = 0.0030960 k( 209) = ( 0.2818996 -0.3101230 -0.6599909), wk = 0.0030960 k( 210) = ( 0.2881640 -0.3170146 -0.6746573), wk = 0.0030960 k( 211) = ( 0.2944285 -0.3239063 -0.6893238), wk = 0.0030960 k( 212) = ( 0.3006929 -0.3307979 -0.7039903), wk = 0.0030960 k( 213) = ( 0.3069573 -0.3376895 -0.7186567), wk = 0.0030960 k( 214) = ( 0.3132218 -0.3445811 -0.7333232), wk = 0.0030960 k( 215) = ( 0.3194862 -0.3514728 -0.7479897), wk = 0.0030960 k( 216) = ( 0.3257506 -0.3583644 -0.7626561), wk = 0.0030960 k( 217) = ( 0.3320151 -0.3652560 -0.7773226), wk = 0.0030960 k( 218) = ( 0.3382795 -0.3721476 -0.7919890), wk = 0.0030960 k( 219) = ( 0.3445439 -0.3790393 -0.8066555), wk = 0.0030960 k( 220) = ( 0.3508084 -0.3859309 -0.8213220), wk = 0.0030960 k( 221) = ( 0.6491916 -0.1926429 -0.6985828), wk = 0.0030960 k( 222) = ( 0.6429753 -0.1765624 -0.6985828), wk = 0.0030960 k( 223) = ( 0.6367590 -0.1604820 -0.6985828), wk = 0.0030960 k( 224) = ( 0.6305427 -0.1444015 -0.6985828), wk = 0.0030960 k( 225) = ( 0.6243264 -0.1283211 -0.6985828), wk = 0.0030960 k( 226) = ( 0.6181100 -0.1122406 -0.6985828), wk = 0.0030960 k( 227) = ( 0.6118937 -0.0961602 -0.6985828), wk = 0.0030960 k( 228) = ( 0.6056774 -0.0800797 -0.6985828), wk = 0.0030960 k( 229) = ( 0.5994611 -0.0639993 -0.6985828), wk = 0.0030960 k( 230) = ( 0.5932448 -0.0479188 -0.6985828), wk = 0.0030960 k( 231) = ( 0.5870284 -0.0318383 -0.6985828), wk = 0.0030960 k( 232) = ( 0.5808121 -0.0157579 -0.6985828), wk = 0.0030960 k( 233) = ( 0.5745958 0.0003226 -0.6985828), wk = 0.0030960 k( 234) = ( 0.5683795 0.0164030 -0.6985828), wk = 0.0030960 k( 235) = ( 0.5621632 0.0324835 -0.6985828), wk = 0.0030960 k( 236) = ( 0.5559469 0.0485639 -0.6985828), wk = 0.0030960 k( 237) = ( 0.5497305 0.0646444 -0.6985828), wk = 0.0030960 k( 238) = ( 0.5435142 0.0807248 -0.6985828), wk = 0.0030960 k( 239) = ( 0.5372979 0.0968053 -0.6985828), wk = 0.0030960 k( 240) = ( 0.5310816 0.1128857 -0.6985828), wk = 0.0030960 k( 241) = ( 0.5248653 0.1289662 -0.6985828), wk = 0.0030960 k( 242) = ( 0.5186489 0.1450466 -0.6985828), wk = 0.0030960 k( 243) = ( 0.5124326 0.1611271 -0.6985828), wk = 0.0030960 k( 244) = ( 0.5062163 0.1772075 -0.6985828), wk = 0.0030960 k( 245) = ( 0.5000000 0.1932880 -0.6985828), wk = 0.0030960 k( 246) = ( 0.5000000 0.1932880 -0.6985828), wk = 0.0030960 k( 247) = ( 0.5124326 0.1980942 -0.6883545), wk = 0.0030960 k( 248) = ( 0.5248653 0.2029003 -0.6781263), wk = 0.0030960 k( 249) = ( 0.5372979 0.2077065 -0.6678980), wk = 0.0030960 k( 250) = ( 0.5497305 0.2125126 -0.6576697), wk = 0.0030960 k( 251) = ( 0.5621632 0.2173188 -0.6474415), wk = 0.0030960 k( 252) = ( 0.5745958 0.2221250 -0.6372132), wk = 0.0030960 k( 253) = ( 0.5870284 0.2269311 -0.6269849), wk = 0.0030960 k( 254) = ( 0.5994611 0.2317373 -0.6167567), wk = 0.0030960 k( 255) = ( 0.6118937 0.2365434 -0.6065284), wk = 0.0030960 k( 256) = ( 0.6243264 0.2413496 -0.5963001), wk = 0.0030960 k( 257) = ( 0.6367590 0.2461557 -0.5860719), wk = 0.0030960 k( 258) = ( 0.6491916 0.2509619 -0.5758436), wk = 0.0030960 k( 259) = ( 0.6491916 0.2509619 -0.5758436), wk = 0.0030960 k( 260) = ( 0.6455528 0.2495552 -0.5588050), wk = 0.0030960 k( 261) = ( 0.6419140 0.2481485 -0.5417664), wk = 0.0030960 k( 262) = ( 0.6382752 0.2467419 -0.5247278), wk = 0.0030960 k( 263) = ( 0.6346363 0.2453352 -0.5076892), wk = 0.0030960 k( 264) = ( 0.6309975 0.2439285 -0.4906506), wk = 0.0030960 k( 265) = ( 0.6273587 0.2425218 -0.4736120), wk = 0.0030960 k( 266) = ( 0.6237199 0.2411151 -0.4565734), wk = 0.0030960 k( 267) = ( 0.6200811 0.2397085 -0.4395348), wk = 0.0030960 k( 268) = ( 0.6164422 0.2383018 -0.4224962), wk = 0.0030960 k( 269) = ( 0.6128034 0.2368951 -0.4054576), wk = 0.0030960 k( 270) = ( 0.6091646 0.2354884 -0.3884190), wk = 0.0030960 k( 271) = ( 0.6055258 0.2340817 -0.3713804), wk = 0.0030960 k( 272) = ( 0.6018870 0.2326751 -0.3543418), wk = 0.0030960 k( 273) = ( 0.5982481 0.2312684 -0.3373031), wk = 0.0030960 k( 274) = ( 0.5946093 0.2298617 -0.3202645), wk = 0.0030960 k( 275) = ( 0.5909705 0.2284550 -0.3032259), wk = 0.0030960 k( 276) = ( 0.5873317 0.2270483 -0.2861873), wk = 0.0030960 k( 277) = ( 0.5836929 0.2256417 -0.2691487), wk = 0.0030960 k( 278) = ( 0.5800540 0.2242350 -0.2521101), wk = 0.0030960 k( 279) = ( 0.5764152 0.2228283 -0.2350715), wk = 0.0030960 k( 280) = ( 0.5727764 0.2214216 -0.2180329), wk = 0.0030960 k( 281) = ( 0.5691376 0.2200149 -0.2009943), wk = 0.0030960 k( 282) = ( 0.5654988 0.2186082 -0.1839557), wk = 0.0030960 k( 283) = ( 0.5618599 0.2172016 -0.1669171), wk = 0.0030960 k( 284) = ( 0.5582211 0.2157949 -0.1498785), wk = 0.0030960 k( 285) = ( 0.5545823 0.2143882 -0.1328399), wk = 0.0030960 k( 286) = ( 0.5509435 0.2129815 -0.1158013), wk = 0.0030960 k( 287) = ( 0.5473047 0.2115748 -0.0987627), wk = 0.0030960 k( 288) = ( 0.5436658 0.2101682 -0.0817241), wk = 0.0030960 k( 289) = ( 0.5400270 0.2087615 -0.0646855), wk = 0.0030960 k( 290) = ( 0.5363882 0.2073548 -0.0476469), wk = 0.0030960 k( 291) = ( 0.5327494 0.2059481 -0.0306083), wk = 0.0030960 k( 292) = ( 0.5291106 0.2045414 -0.0135697), wk = 0.0030960 k( 293) = ( 0.5254717 0.2031348 0.0034689), wk = 0.0030960 k( 294) = ( 0.5218329 0.2017281 0.0205075), wk = 0.0030960 k( 295) = ( 0.5181941 0.2003214 0.0375462), wk = 0.0030960 k( 296) = ( 0.5145553 0.1989147 0.0545848), wk = 0.0030960 k( 297) = ( 0.5109165 0.1975080 0.0716234), wk = 0.0030960 k( 298) = ( 0.5072776 0.1961014 0.0886620), wk = 0.0030960 k( 299) = ( 0.5036388 0.1946947 0.1057006), wk = 0.0030960 k( 300) = ( 0.5000000 0.1932880 0.1227392), wk = 0.0030960 k( 301) = ( 0.5000000 -0.5500594 -0.3492914), wk = 0.0030960 k( 302) = ( 0.5135629 -0.5412735 -0.3437123), wk = 0.0030960 k( 303) = ( 0.5271257 -0.5324877 -0.3381333), wk = 0.0030960 k( 304) = ( 0.5406886 -0.5237019 -0.3325542), wk = 0.0030960 k( 305) = ( 0.5542515 -0.5149161 -0.3269752), wk = 0.0030960 k( 306) = ( 0.5678144 -0.5061303 -0.3213961), wk = 0.0030960 k( 307) = ( 0.5813772 -0.4973445 -0.3158171), wk = 0.0030960 k( 308) = ( 0.5949401 -0.4885586 -0.3102380), wk = 0.0030960 k( 309) = ( 0.6085030 -0.4797728 -0.3046590), wk = 0.0030960 k( 310) = ( 0.6220659 -0.4709870 -0.2990799), wk = 0.0030960 k( 311) = ( 0.6356287 -0.4622012 -0.2935009), wk = 0.0030960 k( 312) = ( 0.6491916 -0.4534154 -0.2879218), wk = 0.0030960 k( 313) = ( 0.6627545 -0.4446295 -0.2823428), wk = 0.0030960 k( 314) = ( 0.6763174 -0.4358437 -0.2767637), wk = 0.0030960 k( 315) = ( 0.6898802 -0.4270579 -0.2711846), wk = 0.0030960 k( 316) = ( 0.7034431 -0.4182721 -0.2656056), wk = 0.0030960 k( 317) = ( 0.7170060 -0.4094863 -0.2600265), wk = 0.0030960 k( 318) = ( 0.7305689 -0.4007005 -0.2544475), wk = 0.0030960 k( 319) = ( 0.7441317 -0.3919146 -0.2488684), wk = 0.0030960 k( 320) = ( 0.7576946 -0.3831288 -0.2432894), wk = 0.0030960 k( 321) = ( 0.7712575 -0.3743430 -0.2377103), wk = 0.0030960 k( 322) = ( 0.7848204 -0.3655572 -0.2321313), wk = 0.0030960 k( 323) = ( 0.7983832 -0.3567714 -0.2265522), wk = 0.0030960 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030960 k( 2) = ( 0.0106383 -0.0000000 0.0000000), wk = 0.0030960 k( 3) = ( 0.0212766 -0.0000000 0.0000000), wk = 0.0030960 k( 4) = ( 0.0319149 0.0000000 0.0000000), wk = 0.0030960 k( 5) = ( 0.0425532 0.0000000 0.0000000), wk = 0.0030960 k( 6) = ( 0.0531915 -0.0000000 -0.0000000), wk = 0.0030960 k( 7) = ( 0.0638298 0.0000000 0.0000000), wk = 0.0030960 k( 8) = ( 0.0744681 0.0000000 0.0000000), wk = 0.0030960 k( 9) = ( 0.0851064 0.0000000 0.0000000), wk = 0.0030960 k( 10) = ( 0.0957447 -0.0000000 -0.0000000), wk = 0.0030960 k( 11) = ( 0.1063830 -0.0000000 -0.0000000), wk = 0.0030960 k( 12) = ( 0.1170213 0.0000000 0.0000000), wk = 0.0030960 k( 13) = ( 0.1276596 0.0000000 0.0000000), wk = 0.0030960 k( 14) = ( 0.1382979 0.0000000 -0.0000000), wk = 0.0030960 k( 15) = ( 0.1489362 0.0000000 0.0000000), wk = 0.0030960 k( 16) = ( 0.1595745 0.0000000 0.0000000), wk = 0.0030960 k( 17) = ( 0.1702128 0.0000000 0.0000000), wk = 0.0030960 k( 18) = ( 0.1808511 0.0000000 -0.0000000), wk = 0.0030960 k( 19) = ( 0.1914894 -0.0000000 -0.0000000), wk = 0.0030960 k( 20) = ( 0.2021277 0.0000000 -0.0000000), wk = 0.0030960 k( 21) = ( 0.2127660 -0.0000000 -0.0000000), wk = 0.0030960 k( 22) = ( 0.2234043 0.0000000 -0.0000000), wk = 0.0030960 k( 23) = ( 0.2340425 -0.0000000 0.0000000), wk = 0.0030960 k( 24) = ( 0.2446809 0.0000000 -0.0000000), wk = 0.0030960 k( 25) = ( 0.2553191 -0.0000000 0.0000000), wk = 0.0030960 k( 26) = ( 0.2659574 -0.0000000 0.0000000), wk = 0.0030960 k( 27) = ( 0.2765957 0.0000000 -0.0000000), wk = 0.0030960 k( 28) = ( 0.2872340 0.0000000 -0.0000000), wk = 0.0030960 k( 29) = ( 0.2978723 0.0000000 0.0000000), wk = 0.0030960 k( 30) = ( 0.3085106 0.0000000 -0.0000000), wk = 0.0030960 k( 31) = ( 0.3191489 0.0000000 0.0000000), wk = 0.0030960 k( 32) = ( 0.3297872 -0.0000000 -0.0000000), wk = 0.0030960 k( 33) = ( 0.3404255 -0.0000000 0.0000000), wk = 0.0030960 k( 34) = ( 0.3510638 0.0000000 -0.0000000), wk = 0.0030960 k( 35) = ( 0.3617021 -0.0000000 -0.0000000), wk = 0.0030960 k( 36) = ( 0.3723404 -0.0000000 -0.0000000), wk = 0.0030960 k( 37) = ( 0.3829787 -0.0000000 -0.0000000), wk = 0.0030960 k( 38) = ( 0.3936170 -0.0000000 0.0000000), wk = 0.0030960 k( 39) = ( 0.4042553 0.0000000 -0.0000000), wk = 0.0030960 k( 40) = ( 0.4148936 -0.0000000 -0.0000000), wk = 0.0030960 k( 41) = ( 0.4255319 0.0000000 -0.0000000), wk = 0.0030960 k( 42) = ( 0.4361702 0.0000000 0.0000000), wk = 0.0030960 k( 43) = ( 0.4468085 0.0000000 -0.0000000), wk = 0.0030960 k( 44) = ( 0.4574468 0.0000000 0.0000000), wk = 0.0030960 k( 45) = ( 0.4680851 0.0000000 -0.0000000), wk = 0.0030960 k( 46) = ( 0.4787234 0.0000000 0.0000000), wk = 0.0030960 k( 47) = ( 0.4893617 0.0000000 -0.0000000), wk = 0.0030960 k( 48) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0030960 k( 49) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0030960 k( 50) = ( 0.5000000 0.0063005 -0.0063005), wk = 0.0030960 k( 51) = ( 0.5000000 0.0126011 -0.0126010), wk = 0.0030960 k( 52) = ( 0.5000000 0.0189016 -0.0189016), wk = 0.0030960 k( 53) = ( 0.5000000 0.0252021 -0.0252021), wk = 0.0030960 k( 54) = ( 0.5000000 0.0315026 -0.0315026), wk = 0.0030960 k( 55) = ( 0.5000000 0.0378031 -0.0378031), wk = 0.0030960 k( 56) = ( 0.5000000 0.0441037 -0.0441037), wk = 0.0030960 k( 57) = ( 0.5000000 0.0504042 -0.0504042), wk = 0.0030960 k( 58) = ( 0.5000000 0.0567047 -0.0567047), wk = 0.0030960 k( 59) = ( 0.5000000 0.0630052 -0.0630052), wk = 0.0030960 k( 60) = ( 0.5000000 0.0693058 -0.0693058), wk = 0.0030960 k( 61) = ( 0.5000000 0.0756063 -0.0756063), wk = 0.0030960 k( 62) = ( 0.5000000 0.0819068 -0.0819068), wk = 0.0030960 k( 63) = ( 0.5000000 0.0882073 -0.0882073), wk = 0.0030960 k( 64) = ( 0.5000000 0.0945079 -0.0945079), wk = 0.0030960 k( 65) = ( 0.5000000 0.1008084 -0.1008084), wk = 0.0030960 k( 66) = ( 0.5000000 0.1071089 -0.1071089), wk = 0.0030960 k( 67) = ( 0.5000000 0.1134094 -0.1134094), wk = 0.0030960 k( 68) = ( 0.5000000 0.1197100 -0.1197100), wk = 0.0030960 k( 69) = ( 0.5000000 0.1260105 -0.1260105), wk = 0.0030960 k( 70) = ( 0.5000000 0.1323110 -0.1323110), wk = 0.0030960 k( 71) = ( 0.5000000 0.1386115 -0.1386115), wk = 0.0030960 k( 72) = ( 0.5000000 0.1449120 -0.1449121), wk = 0.0030960 k( 73) = ( 0.5000000 0.1512126 -0.1512126), wk = 0.0030960 k( 74) = ( 0.5000000 0.1575131 -0.1575131), wk = 0.0030960 k( 75) = ( 0.5000000 0.1638136 -0.1638136), wk = 0.0030960 k( 76) = ( 0.5000000 0.1701141 -0.1701142), wk = 0.0030960 k( 77) = ( 0.5000000 0.1764147 -0.1764147), wk = 0.0030960 k( 78) = ( 0.5000000 0.1827152 -0.1827152), wk = 0.0030960 k( 79) = ( 0.5000000 0.1890157 -0.1890157), wk = 0.0030960 k( 80) = ( 0.5000000 0.1953162 -0.1953163), wk = 0.0030960 k( 81) = ( 0.5000000 0.2016168 -0.2016168), wk = 0.0030960 k( 82) = ( 0.7983832 0.5000000 0.2016168), wk = 0.0030960 k( 83) = ( 0.7921669 0.5000000 0.2078331), wk = 0.0030960 k( 84) = ( 0.7859506 0.5000000 0.2140494), wk = 0.0030960 k( 85) = ( 0.7797343 0.5000000 0.2202657), wk = 0.0030960 k( 86) = ( 0.7735180 0.5000000 0.2264820), wk = 0.0030960 k( 87) = ( 0.7673016 0.5000000 0.2326984), wk = 0.0030960 k( 88) = ( 0.7610853 0.5000000 0.2389147), wk = 0.0030960 k( 89) = ( 0.7548690 0.5000000 0.2451310), wk = 0.0030960 k( 90) = ( 0.7486527 0.5000000 0.2513473), wk = 0.0030960 k( 91) = ( 0.7424364 0.5000000 0.2575636), wk = 0.0030960 k( 92) = ( 0.7362201 0.5000000 0.2637799), wk = 0.0030960 k( 93) = ( 0.7300037 0.5000000 0.2699963), wk = 0.0030960 k( 94) = ( 0.7237874 0.5000000 0.2762126), wk = 0.0030960 k( 95) = ( 0.7175711 0.5000000 0.2824289), wk = 0.0030960 k( 96) = ( 0.7113548 0.5000000 0.2886452), wk = 0.0030960 k( 97) = ( 0.7051385 0.5000000 0.2948615), wk = 0.0030960 k( 98) = ( 0.6989222 0.5000000 0.3010779), wk = 0.0030960 k( 99) = ( 0.6927058 0.5000000 0.3072942), wk = 0.0030960 k( 100) = ( 0.6864895 0.5000000 0.3135105), wk = 0.0030960 k( 101) = ( 0.6802732 0.5000000 0.3197268), wk = 0.0030960 k( 102) = ( 0.6740569 0.5000000 0.3259431), wk = 0.0030960 k( 103) = ( 0.6678406 0.5000000 0.3321594), wk = 0.0030960 k( 104) = ( 0.6616243 0.5000000 0.3383757), wk = 0.0030960 k( 105) = ( 0.6554079 0.5000000 0.3445921), wk = 0.0030960 k( 106) = ( 0.6491916 0.5000000 0.3508084), wk = 0.0030960 k( 107) = ( 0.6429753 0.5000000 0.3570247), wk = 0.0030960 k( 108) = ( 0.6367590 0.5000000 0.3632410), wk = 0.0030960 k( 109) = ( 0.6305427 0.5000000 0.3694573), wk = 0.0030960 k( 110) = ( 0.6243264 0.5000000 0.3756737), wk = 0.0030960 k( 111) = ( 0.6181100 0.5000000 0.3818900), wk = 0.0030960 k( 112) = ( 0.6118937 0.5000000 0.3881063), wk = 0.0030960 k( 113) = ( 0.6056774 0.5000000 0.3943226), wk = 0.0030960 k( 114) = ( 0.5994611 0.5000000 0.4005389), wk = 0.0030960 k( 115) = ( 0.5932448 0.5000000 0.4067552), wk = 0.0030960 k( 116) = ( 0.5870284 0.5000000 0.4129716), wk = 0.0030960 k( 117) = ( 0.5808121 0.5000000 0.4191879), wk = 0.0030960 k( 118) = ( 0.5745958 0.5000000 0.4254042), wk = 0.0030960 k( 119) = ( 0.5683795 0.5000000 0.4316205), wk = 0.0030960 k( 120) = ( 0.5621632 0.5000000 0.4378368), wk = 0.0030960 k( 121) = ( 0.5559469 0.5000000 0.4440531), wk = 0.0030960 k( 122) = ( 0.5497305 0.5000000 0.4502695), wk = 0.0030960 k( 123) = ( 0.5435142 0.5000000 0.4564858), wk = 0.0030960 k( 124) = ( 0.5372979 0.5000000 0.4627021), wk = 0.0030960 k( 125) = ( 0.5310816 0.5000000 0.4689184), wk = 0.0030960 k( 126) = ( 0.5248653 0.5000000 0.4751347), wk = 0.0030960 k( 127) = ( 0.5186489 0.5000000 0.4813511), wk = 0.0030960 k( 128) = ( 0.5124326 0.5000000 0.4875674), wk = 0.0030960 k( 129) = ( 0.5062163 0.5000000 0.4937837), wk = 0.0030960 k( 130) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030960 k( 131) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030960 k( 132) = ( 0.4843750 0.4843750 0.4843750), wk = 0.0030960 k( 133) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0030960 k( 134) = ( 0.4531250 0.4531250 0.4531250), wk = 0.0030960 k( 135) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0030960 k( 136) = ( 0.4218750 0.4218750 0.4218750), wk = 0.0030960 k( 137) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0030960 k( 138) = ( 0.3906250 0.3906250 0.3906250), wk = 0.0030960 k( 139) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0030960 k( 140) = ( 0.3593750 0.3593750 0.3593750), wk = 0.0030960 k( 141) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0030960 k( 142) = ( 0.3281250 0.3281250 0.3281250), wk = 0.0030960 k( 143) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0030960 k( 144) = ( 0.2968750 0.2968750 0.2968750), wk = 0.0030960 k( 145) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0030960 k( 146) = ( 0.2656250 0.2656250 0.2656250), wk = 0.0030960 k( 147) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030960 k( 148) = ( 0.2343750 0.2343750 0.2343750), wk = 0.0030960 k( 149) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0030960 k( 150) = ( 0.2031250 0.2031250 0.2031250), wk = 0.0030960 k( 151) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0030960 k( 152) = ( 0.1718750 0.1718750 0.1718750), wk = 0.0030960 k( 153) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0030960 k( 154) = ( 0.1406250 0.1406250 0.1406250), wk = 0.0030960 k( 155) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0030960 k( 156) = ( 0.1093750 0.1093750 0.1093750), wk = 0.0030960 k( 157) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0030960 k( 158) = ( 0.0781250 0.0781250 0.0781250), wk = 0.0030960 k( 159) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0030960 k( 160) = ( 0.0468750 0.0468750 0.0468750), wk = 0.0030960 k( 161) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0030960 k( 162) = ( 0.0156250 0.0156250 0.0156250), wk = 0.0030960 k( 163) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030960 k( 164) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030960 k( 165) = ( 0.0062644 0.0000000 -0.0062644), wk = 0.0030960 k( 166) = ( 0.0125289 -0.0000000 -0.0125289), wk = 0.0030960 k( 167) = ( 0.0187933 0.0000000 -0.0187933), wk = 0.0030960 k( 168) = ( 0.0250577 -0.0000000 -0.0250577), wk = 0.0030960 k( 169) = ( 0.0313222 0.0000000 -0.0313222), wk = 0.0030960 k( 170) = ( 0.0375866 0.0000000 -0.0375866), wk = 0.0030960 k( 171) = ( 0.0438511 0.0000000 -0.0438511), wk = 0.0030960 k( 172) = ( 0.0501155 -0.0000000 -0.0501155), wk = 0.0030960 k( 173) = ( 0.0563799 0.0000000 -0.0563799), wk = 0.0030960 k( 174) = ( 0.0626444 -0.0000000 -0.0626444), wk = 0.0030960 k( 175) = ( 0.0689088 0.0000000 -0.0689088), wk = 0.0030960 k( 176) = ( 0.0751732 -0.0000000 -0.0751732), wk = 0.0030960 k( 177) = ( 0.0814377 0.0000000 -0.0814377), wk = 0.0030960 k( 178) = ( 0.0877021 0.0000000 -0.0877021), wk = 0.0030960 k( 179) = ( 0.0939665 0.0000000 -0.0939665), wk = 0.0030960 k( 180) = ( 0.1002310 0.0000000 -0.1002310), wk = 0.0030960 k( 181) = ( 0.1064954 0.0000000 -0.1064954), wk = 0.0030960 k( 182) = ( 0.1127598 0.0000000 -0.1127598), wk = 0.0030960 k( 183) = ( 0.1190243 0.0000000 -0.1190243), wk = 0.0030960 k( 184) = ( 0.1252887 -0.0000000 -0.1252887), wk = 0.0030960 k( 185) = ( 0.1315531 -0.0000000 -0.1315531), wk = 0.0030960 k( 186) = ( 0.1378176 0.0000000 -0.1378176), wk = 0.0030960 k( 187) = ( 0.1440820 0.0000000 -0.1440820), wk = 0.0030960 k( 188) = ( 0.1503464 0.0000000 -0.1503464), wk = 0.0030960 k( 189) = ( 0.1566109 -0.0000000 -0.1566109), wk = 0.0030960 k( 190) = ( 0.1628753 0.0000000 -0.1628753), wk = 0.0030960 k( 191) = ( 0.1691398 0.0000000 -0.1691398), wk = 0.0030960 k( 192) = ( 0.1754042 0.0000000 -0.1754042), wk = 0.0030960 k( 193) = ( 0.1816686 0.0000000 -0.1816686), wk = 0.0030960 k( 194) = ( 0.1879331 0.0000000 -0.1879331), wk = 0.0030960 k( 195) = ( 0.1941975 0.0000000 -0.1941975), wk = 0.0030960 k( 196) = ( 0.2004619 0.0000000 -0.2004619), wk = 0.0030960 k( 197) = ( 0.2067264 0.0000000 -0.2067264), wk = 0.0030960 k( 198) = ( 0.2129908 0.0000000 -0.2129908), wk = 0.0030960 k( 199) = ( 0.2192552 0.0000000 -0.2192552), wk = 0.0030960 k( 200) = ( 0.2255197 0.0000000 -0.2255197), wk = 0.0030960 k( 201) = ( 0.2317841 0.0000000 -0.2317841), wk = 0.0030960 k( 202) = ( 0.2380485 0.0000000 -0.2380485), wk = 0.0030960 k( 203) = ( 0.2443130 0.0000000 -0.2443130), wk = 0.0030960 k( 204) = ( 0.2505774 -0.0000000 -0.2505774), wk = 0.0030960 k( 205) = ( 0.2568418 -0.0000000 -0.2568419), wk = 0.0030960 k( 206) = ( 0.2631063 0.0000000 -0.2631063), wk = 0.0030960 k( 207) = ( 0.2693707 0.0000000 -0.2693707), wk = 0.0030960 k( 208) = ( 0.2756352 0.0000000 -0.2756352), wk = 0.0030960 k( 209) = ( 0.2818996 -0.0000000 -0.2818996), wk = 0.0030960 k( 210) = ( 0.2881640 0.0000000 -0.2881640), wk = 0.0030960 k( 211) = ( 0.2944285 0.0000000 -0.2944285), wk = 0.0030960 k( 212) = ( 0.3006929 0.0000000 -0.3006929), wk = 0.0030960 k( 213) = ( 0.3069573 0.0000000 -0.3069573), wk = 0.0030960 k( 214) = ( 0.3132218 0.0000000 -0.3132218), wk = 0.0030960 k( 215) = ( 0.3194862 0.0000000 -0.3194862), wk = 0.0030960 k( 216) = ( 0.3257506 0.0000000 -0.3257506), wk = 0.0030960 k( 217) = ( 0.3320151 0.0000000 -0.3320151), wk = 0.0030960 k( 218) = ( 0.3382795 0.0000000 -0.3382795), wk = 0.0030960 k( 219) = ( 0.3445439 0.0000000 -0.3445439), wk = 0.0030960 k( 220) = ( 0.3508084 0.0000000 -0.3508084), wk = 0.0030960 k( 221) = ( 0.6491916 0.3508084 -0.0000000), wk = 0.0030960 k( 222) = ( 0.6429753 0.3570247 0.0000000), wk = 0.0030960 k( 223) = ( 0.6367590 0.3632410 0.0000000), wk = 0.0030960 k( 224) = ( 0.6305427 0.3694573 -0.0000000), wk = 0.0030960 k( 225) = ( 0.6243264 0.3756737 -0.0000000), wk = 0.0030960 k( 226) = ( 0.6181100 0.3818900 0.0000000), wk = 0.0030960 k( 227) = ( 0.6118937 0.3881063 -0.0000000), wk = 0.0030960 k( 228) = ( 0.6056774 0.3943226 0.0000000), wk = 0.0030960 k( 229) = ( 0.5994611 0.4005389 -0.0000000), wk = 0.0030960 k( 230) = ( 0.5932448 0.4067552 -0.0000000), wk = 0.0030960 k( 231) = ( 0.5870284 0.4129716 0.0000000), wk = 0.0030960 k( 232) = ( 0.5808121 0.4191879 -0.0000000), wk = 0.0030960 k( 233) = ( 0.5745958 0.4254042 0.0000000), wk = 0.0030960 k( 234) = ( 0.5683795 0.4316205 0.0000000), wk = 0.0030960 k( 235) = ( 0.5621632 0.4378368 -0.0000000), wk = 0.0030960 k( 236) = ( 0.5559469 0.4440531 -0.0000000), wk = 0.0030960 k( 237) = ( 0.5497305 0.4502695 -0.0000000), wk = 0.0030960 k( 238) = ( 0.5435142 0.4564858 -0.0000000), wk = 0.0030960 k( 239) = ( 0.5372979 0.4627021 0.0000000), wk = 0.0030960 k( 240) = ( 0.5310816 0.4689184 -0.0000000), wk = 0.0030960 k( 241) = ( 0.5248653 0.4751347 0.0000000), wk = 0.0030960 k( 242) = ( 0.5186489 0.4813510 0.0000000), wk = 0.0030960 k( 243) = ( 0.5124326 0.4875674 -0.0000000), wk = 0.0030960 k( 244) = ( 0.5062163 0.4937837 -0.0000000), wk = 0.0030960 k( 245) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0030960 k( 246) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0030960 k( 247) = ( 0.5124326 0.5124326 0.0168014), wk = 0.0030960 k( 248) = ( 0.5248653 0.5248653 0.0336028), wk = 0.0030960 k( 249) = ( 0.5372979 0.5372979 0.0504042), wk = 0.0030960 k( 250) = ( 0.5497305 0.5497305 0.0672056), wk = 0.0030960 k( 251) = ( 0.5621632 0.5621632 0.0840070), wk = 0.0030960 k( 252) = ( 0.5745958 0.5745958 0.1008084), wk = 0.0030960 k( 253) = ( 0.5870284 0.5870284 0.1176098), wk = 0.0030960 k( 254) = ( 0.5994611 0.5994611 0.1344112), wk = 0.0030960 k( 255) = ( 0.6118937 0.6118937 0.1512126), wk = 0.0030960 k( 256) = ( 0.6243264 0.6243264 0.1680140), wk = 0.0030960 k( 257) = ( 0.6367590 0.6367590 0.1848154), wk = 0.0030960 k( 258) = ( 0.6491916 0.6491916 0.2016168), wk = 0.0030960 k( 259) = ( 0.6491916 0.6491916 0.2016168), wk = 0.0030960 k( 260) = ( 0.6455528 0.6455528 0.2088944), wk = 0.0030960 k( 261) = ( 0.6419140 0.6419140 0.2161721), wk = 0.0030960 k( 262) = ( 0.6382752 0.6382751 0.2234497), wk = 0.0030960 k( 263) = ( 0.6346363 0.6346363 0.2307273), wk = 0.0030960 k( 264) = ( 0.6309975 0.6309975 0.2380050), wk = 0.0030960 k( 265) = ( 0.6273587 0.6273587 0.2452826), wk = 0.0030960 k( 266) = ( 0.6237199 0.6237199 0.2525602), wk = 0.0030960 k( 267) = ( 0.6200811 0.6200811 0.2598379), wk = 0.0030960 k( 268) = ( 0.6164422 0.6164422 0.2671155), wk = 0.0030960 k( 269) = ( 0.6128034 0.6128034 0.2743932), wk = 0.0030960 k( 270) = ( 0.6091646 0.6091646 0.2816708), wk = 0.0030960 k( 271) = ( 0.6055258 0.6055258 0.2889484), wk = 0.0030960 k( 272) = ( 0.6018870 0.6018870 0.2962261), wk = 0.0030960 k( 273) = ( 0.5982481 0.5982481 0.3035037), wk = 0.0030960 k( 274) = ( 0.5946093 0.5946093 0.3107814), wk = 0.0030960 k( 275) = ( 0.5909705 0.5909705 0.3180590), wk = 0.0030960 k( 276) = ( 0.5873317 0.5873317 0.3253366), wk = 0.0030960 k( 277) = ( 0.5836929 0.5836929 0.3326143), wk = 0.0030960 k( 278) = ( 0.5800540 0.5800540 0.3398919), wk = 0.0030960 k( 279) = ( 0.5764152 0.5764152 0.3471696), wk = 0.0030960 k( 280) = ( 0.5727764 0.5727764 0.3544472), wk = 0.0030960 k( 281) = ( 0.5691376 0.5691376 0.3617248), wk = 0.0030960 k( 282) = ( 0.5654988 0.5654988 0.3690025), wk = 0.0030960 k( 283) = ( 0.5618599 0.5618599 0.3762801), wk = 0.0030960 k( 284) = ( 0.5582211 0.5582211 0.3835578), wk = 0.0030960 k( 285) = ( 0.5545823 0.5545823 0.3908354), wk = 0.0030960 k( 286) = ( 0.5509435 0.5509435 0.3981130), wk = 0.0030960 k( 287) = ( 0.5473047 0.5473047 0.4053907), wk = 0.0030960 k( 288) = ( 0.5436658 0.5436658 0.4126683), wk = 0.0030960 k( 289) = ( 0.5400270 0.5400270 0.4199460), wk = 0.0030960 k( 290) = ( 0.5363882 0.5363882 0.4272236), wk = 0.0030960 k( 291) = ( 0.5327494 0.5327494 0.4345012), wk = 0.0030960 k( 292) = ( 0.5291106 0.5291106 0.4417789), wk = 0.0030960 k( 293) = ( 0.5254717 0.5254717 0.4490565), wk = 0.0030960 k( 294) = ( 0.5218329 0.5218329 0.4563342), wk = 0.0030960 k( 295) = ( 0.5181941 0.5181941 0.4636118), wk = 0.0030960 k( 296) = ( 0.5145553 0.5145553 0.4708894), wk = 0.0030960 k( 297) = ( 0.5109165 0.5109165 0.4781671), wk = 0.0030960 k( 298) = ( 0.5072776 0.5072776 0.4854447), wk = 0.0030960 k( 299) = ( 0.5036388 0.5036388 0.4927224), wk = 0.0030960 k( 300) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030960 k( 301) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0030960 k( 302) = ( 0.5135629 0.0159458 0.0159458), wk = 0.0030960 k( 303) = ( 0.5271257 0.0318917 0.0318917), wk = 0.0030960 k( 304) = ( 0.5406886 0.0478375 0.0478375), wk = 0.0030960 k( 305) = ( 0.5542515 0.0637833 0.0637833), wk = 0.0030960 k( 306) = ( 0.5678144 0.0797292 0.0797292), wk = 0.0030960 k( 307) = ( 0.5813772 0.0956750 0.0956750), wk = 0.0030960 k( 308) = ( 0.5949401 0.1116208 0.1116208), wk = 0.0030960 k( 309) = ( 0.6085030 0.1275667 0.1275667), wk = 0.0030960 k( 310) = ( 0.6220659 0.1435125 0.1435125), wk = 0.0030960 k( 311) = ( 0.6356287 0.1594584 0.1594584), wk = 0.0030960 k( 312) = ( 0.6491916 0.1754042 0.1754042), wk = 0.0030960 k( 313) = ( 0.6627545 0.1913500 0.1913500), wk = 0.0030960 k( 314) = ( 0.6763174 0.2072959 0.2072959), wk = 0.0030960 k( 315) = ( 0.6898802 0.2232417 0.2232417), wk = 0.0030960 k( 316) = ( 0.7034431 0.2391875 0.2391875), wk = 0.0030960 k( 317) = ( 0.7170060 0.2551334 0.2551334), wk = 0.0030960 k( 318) = ( 0.7305689 0.2710792 0.2710792), wk = 0.0030960 k( 319) = ( 0.7441317 0.2870250 0.2870250), wk = 0.0030960 k( 320) = ( 0.7576946 0.3029709 0.3029709), wk = 0.0030960 k( 321) = ( 0.7712575 0.3189167 0.3189167), wk = 0.0030960 k( 322) = ( 0.7848204 0.3348625 0.3348625), wk = 0.0030960 k( 323) = ( 0.7983832 0.3508084 0.3508084), wk = 0.0030960 Dense grid: 46159 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 18213 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 138, 32) NL pseudopotentials 0.08 Mb ( 69, 76) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1282) G-vector shells 0.01 Mb ( 1056) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.27 Mb ( 138, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.07 Mb ( 76, 2, 32) Check: negative/imaginary core charge= -0.000007 0.000000 The potential is recalculated from file : ./SrCN2.save/charge-density.dat Starting wfc are 40 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.6 secs Computing kpt #: 2 total cpu time spent up to now is 2.8 secs Computing kpt #: 3 total cpu time spent up to now is 3.1 secs Computing kpt #: 4 total cpu time spent up to now is 3.3 secs Computing kpt #: 5 total cpu time spent up to now is 3.6 secs Computing kpt #: 6 total cpu time spent up to now is 3.8 secs Computing kpt #: 7 total cpu time spent up to now is 4.1 secs Computing kpt #: 8 total cpu time spent up to now is 4.4 secs Computing kpt #: 9 total cpu time spent up to now is 4.6 secs Computing kpt #: 10 total cpu time spent up to now is 4.9 secs Computing kpt #: 11 total cpu time spent up to now is 5.1 secs Computing kpt #: 12 total cpu time spent up to now is 5.3 secs Computing kpt #: 13 total cpu time spent up to now is 5.6 secs Computing kpt #: 14 total cpu time spent up to now is 5.8 secs Computing kpt #: 15 total cpu time spent up to now is 6.1 secs Computing kpt #: 16 total cpu time spent up to now is 6.3 secs Computing kpt #: 17 total cpu time spent up to now is 6.5 secs Computing kpt #: 18 total cpu time spent up to now is 6.8 secs Computing kpt #: 19 total cpu time spent up to now is 7.0 secs Computing kpt #: 20 total cpu time spent up to now is 7.3 secs Computing kpt #: 21 total cpu time spent up to now is 7.5 secs Computing kpt #: 22 total cpu time spent up to now is 7.7 secs Computing kpt #: 23 total cpu time spent up to now is 7.9 secs Computing kpt #: 24 total cpu time spent up to now is 8.2 secs Computing kpt #: 25 total cpu time spent up to now is 8.4 secs Computing kpt #: 26 total cpu time spent up to now is 8.6 secs Computing kpt #: 27 total cpu time spent up to now is 8.8 secs Computing kpt #: 28 total cpu time spent up to now is 9.0 secs Computing kpt #: 29 total cpu time spent up to now is 9.3 secs Computing kpt #: 30 total cpu time spent up to now is 9.5 secs Computing kpt #: 31 total cpu time spent up to now is 9.7 secs Computing kpt #: 32 total cpu time spent up to now is 9.9 secs Computing kpt #: 33 total cpu time spent up to now is 10.1 secs Computing kpt #: 34 total cpu time spent up to now is 10.4 secs Computing kpt #: 35 total cpu time spent up to now is 10.6 secs Computing kpt #: 36 total cpu time spent up to now is 10.8 secs Computing kpt #: 37 total cpu time spent up to now is 11.0 secs Computing kpt #: 38 total cpu time spent up to now is 11.2 secs Computing kpt #: 39 total cpu time spent up to now is 11.4 secs Computing kpt #: 40 total cpu time spent up to now is 11.7 secs Computing kpt #: 41 total cpu time spent up to now is 11.9 secs Computing kpt #: 42 total cpu time spent up to now is 12.1 secs Computing kpt #: 43 total cpu time spent up to now is 12.3 secs Computing kpt #: 44 total cpu time spent up to now is 12.5 secs Computing kpt #: 45 total cpu time spent up to now is 12.8 secs Computing kpt #: 46 total cpu time spent up to now is 13.0 secs Computing kpt #: 47 total cpu time spent up to now is 13.2 secs Computing kpt #: 48 total cpu time spent up to now is 13.4 secs Computing kpt #: 49 total cpu time spent up to now is 13.6 secs Computing kpt #: 50 total cpu time spent up to now is 13.8 secs Computing kpt #: 51 total cpu time spent up to now is 14.0 secs Computing kpt #: 52 total cpu time spent up to now is 14.3 secs Computing kpt #: 53 total cpu time spent up to now is 14.5 secs Computing kpt #: 54 total cpu time spent up to now is 14.7 secs Computing kpt #: 55 total cpu time spent up to now is 14.9 secs Computing kpt #: 56 total cpu time spent up to now is 15.1 secs Computing kpt #: 57 total cpu time spent up to now is 15.4 secs Computing kpt #: 58 total cpu time spent up to now is 15.6 secs Computing kpt #: 59 total cpu time spent up to now is 15.8 secs Computing kpt #: 60 total cpu time spent up to now is 16.0 secs Computing kpt #: 61 total cpu time spent up to now is 16.3 secs Computing kpt #: 62 total cpu time spent up to now is 16.5 secs Computing kpt #: 63 total cpu time spent up to now is 16.7 secs Computing kpt #: 64 total cpu time spent up to now is 16.9 secs Computing kpt #: 65 total cpu time spent up to now is 17.1 secs Computing kpt #: 66 total cpu time spent up to now is 17.4 secs Computing kpt #: 67 total cpu time spent up to now is 17.6 secs Computing kpt #: 68 total cpu time spent up to now is 17.8 secs Computing kpt #: 69 total cpu time spent up to now is 18.0 secs Computing kpt #: 70 total cpu time spent up to now is 18.2 secs Computing kpt #: 71 total cpu time spent up to now is 18.4 secs Computing kpt #: 72 total cpu time spent up to now is 18.7 secs Computing kpt #: 73 total cpu time spent up to now is 18.9 secs Computing kpt #: 74 total cpu time spent up to now is 19.1 secs Computing kpt #: 75 total cpu time spent up to now is 19.3 secs Computing kpt #: 76 total cpu time spent up to now is 19.5 secs Computing kpt #: 77 total cpu time spent up to now is 19.7 secs Computing kpt #: 78 total cpu time spent up to now is 20.0 secs Computing kpt #: 79 total cpu time spent up to now is 20.2 secs Computing kpt #: 80 total cpu time spent up to now is 20.4 secs Computing kpt #: 81 total cpu time spent up to now is 20.6 secs Computing kpt #: 82 total cpu time spent up to now is 20.9 secs Computing kpt #: 83 total cpu time spent up to now is 21.1 secs Computing kpt #: 84 total cpu time spent up to now is 21.3 secs Computing kpt #: 85 total cpu time spent up to now is 21.5 secs Computing kpt #: 86 total cpu time spent up to now is 21.8 secs Computing kpt #: 87 total cpu time spent up to now is 22.0 secs Computing kpt #: 88 total cpu time spent up to now is 22.2 secs Computing kpt #: 89 total cpu time spent up to now is 22.5 secs Computing kpt #: 90 total cpu time spent up to now is 22.7 secs Computing kpt #: 91 total cpu time spent up to now is 23.0 secs Computing kpt #: 92 total cpu time spent up to now is 23.2 secs Computing kpt #: 93 total cpu time spent up to now is 23.4 secs Computing kpt #: 94 total cpu time spent up to now is 23.7 secs Computing kpt #: 95 total cpu time spent up to now is 23.9 secs Computing kpt #: 96 total cpu time spent up to now is 24.2 secs Computing kpt #: 97 total cpu time spent up to now is 24.4 secs Computing kpt #: 98 total cpu time spent up to now is 24.6 secs Computing kpt #: 99 total cpu time spent up to now is 24.9 secs Computing kpt #: 100 total cpu time spent up to now is 25.1 secs Computing kpt #: 101 total cpu time spent up to now is 25.3 secs Computing kpt #: 102 total cpu time spent up to now is 25.6 secs Computing kpt #: 103 total cpu time spent up to now is 25.8 secs Computing kpt #: 104 total cpu time spent up to now is 26.0 secs Computing kpt #: 105 total cpu time spent up to now is 26.3 secs Computing kpt #: 106 total cpu time spent up to now is 26.5 secs Computing kpt #: 107 total cpu time spent up to now is 26.7 secs Computing kpt #: 108 total cpu time spent up to now is 27.0 secs Computing kpt #: 109 total cpu time spent up to now is 27.2 secs Computing kpt #: 110 total cpu time spent up to now is 27.4 secs Computing kpt #: 111 total cpu time spent up to now is 27.7 secs Computing kpt #: 112 total cpu time spent up to now is 27.9 secs Computing kpt #: 113 total cpu time spent up to now is 28.2 secs Computing kpt #: 114 total cpu time spent up to now is 28.4 secs Computing kpt #: 115 total cpu time spent up to now is 28.7 secs Computing kpt #: 116 total cpu time spent up to now is 28.9 secs Computing kpt #: 117 total cpu time spent up to now is 29.2 secs Computing kpt #: 118 total cpu time spent up to now is 29.4 secs Computing kpt #: 119 total cpu time spent up to now is 29.6 secs Computing kpt #: 120 total cpu time spent up to now is 29.8 secs Computing kpt #: 121 total cpu time spent up to now is 30.1 secs Computing kpt #: 122 total cpu time spent up to now is 30.3 secs Computing kpt #: 123 total cpu time spent up to now is 30.5 secs Computing kpt #: 124 total cpu time spent up to now is 30.7 secs Computing kpt #: 125 total cpu time spent up to now is 30.9 secs Computing kpt #: 126 total cpu time spent up to now is 31.2 secs Computing kpt #: 127 total cpu time spent up to now is 31.4 secs Computing kpt #: 128 total cpu time spent up to now is 31.6 secs Computing kpt #: 129 total cpu time spent up to now is 31.8 secs Computing kpt #: 130 total cpu time spent up to now is 32.0 secs Computing kpt #: 131 total cpu time spent up to now is 32.3 secs Computing kpt #: 132 total cpu time spent up to now is 32.5 secs Computing kpt #: 133 total cpu time spent up to now is 32.7 secs Computing kpt #: 134 total cpu time spent up to now is 32.9 secs Computing kpt #: 135 total cpu time spent up to now is 33.1 secs Computing kpt #: 136 total cpu time spent up to now is 33.3 secs Computing kpt #: 137 total cpu time spent up to now is 33.6 secs Computing kpt #: 138 total cpu time spent up to now is 33.8 secs Computing kpt #: 139 total cpu time spent up to now is 34.0 secs Computing kpt #: 140 total cpu time spent up to now is 34.2 secs Computing kpt #: 141 total cpu time spent up to now is 34.4 secs Computing kpt #: 142 total cpu time spent up to now is 34.7 secs Computing kpt #: 143 total cpu time spent up to now is 34.9 secs Computing kpt #: 144 total cpu time spent up to now is 35.1 secs Computing kpt #: 145 total cpu time spent up to now is 35.3 secs Computing kpt #: 146 total cpu time spent up to now is 35.6 secs Computing kpt #: 147 total cpu time spent up to now is 35.8 secs Computing kpt #: 148 total cpu time spent up to now is 36.0 secs Computing kpt #: 149 total cpu time spent up to now is 36.2 secs Computing kpt #: 150 total cpu time spent up to now is 36.5 secs Computing kpt #: 151 total cpu time spent up to now is 36.7 secs Computing kpt #: 152 total cpu time spent up to now is 36.9 secs Computing kpt #: 153 total cpu time spent up to now is 37.2 secs Computing kpt #: 154 total cpu time spent up to now is 37.4 secs Computing kpt #: 155 total cpu time spent up to now is 37.7 secs Computing kpt #: 156 total cpu time spent up to now is 37.9 secs Computing kpt #: 157 total cpu time spent up to now is 38.1 secs Computing kpt #: 158 total cpu time spent up to now is 38.4 secs Computing kpt #: 159 total cpu time spent up to now is 38.6 secs Computing kpt #: 160 total cpu time spent up to now is 38.9 secs Computing kpt #: 161 total cpu time spent up to now is 39.1 secs Computing kpt #: 162 total cpu time spent up to now is 39.4 secs Computing kpt #: 163 total cpu time spent up to now is 39.6 secs Computing kpt #: 164 total cpu time spent up to now is 39.9 secs Computing kpt #: 165 total cpu time spent up to now is 40.1 secs Computing kpt #: 166 total cpu time spent up to now is 40.4 secs Computing kpt #: 167 total cpu time spent up to now is 40.7 secs Computing kpt #: 168 total cpu time spent up to now is 40.9 secs Computing kpt #: 169 total cpu time spent up to now is 41.2 secs Computing kpt #: 170 total cpu time spent up to now is 41.4 secs Computing kpt #: 171 total cpu time spent up to now is 41.7 secs Computing kpt #: 172 total cpu time spent up to now is 41.9 secs Computing kpt #: 173 total cpu time spent up to now is 42.2 secs Computing kpt #: 174 total cpu time spent up to now is 42.4 secs Computing kpt #: 175 total cpu time spent up to now is 42.7 secs Computing kpt #: 176 total cpu time spent up to now is 42.9 secs Computing kpt #: 177 total cpu time spent up to now is 43.2 secs Computing kpt #: 178 total cpu time spent up to now is 43.4 secs Computing kpt #: 179 total cpu time spent up to now is 43.7 secs Computing kpt #: 180 total cpu time spent up to now is 43.9 secs Computing kpt #: 181 total cpu time spent up to now is 44.2 secs Computing kpt #: 182 total cpu time spent up to now is 44.4 secs Computing kpt #: 183 total cpu time spent up to now is 44.7 secs Computing kpt #: 184 total cpu time spent up to now is 44.9 secs Computing kpt #: 185 total cpu time spent up to now is 45.1 secs Computing kpt #: 186 total cpu time spent up to now is 45.4 secs Computing kpt #: 187 total cpu time spent up to now is 45.6 secs Computing kpt #: 188 total cpu time spent up to now is 45.8 secs Computing kpt #: 189 total cpu time spent up to now is 46.1 secs Computing kpt #: 190 total cpu time spent up to now is 46.3 secs Computing kpt #: 191 total cpu time spent up to now is 46.5 secs Computing kpt #: 192 total cpu time spent up to now is 46.8 secs Computing kpt #: 193 total cpu time spent up to now is 47.0 secs Computing kpt #: 194 total cpu time spent up to now is 47.2 secs Computing kpt #: 195 total cpu time spent up to now is 47.4 secs Computing kpt #: 196 total cpu time spent up to now is 47.7 secs Computing kpt #: 197 total cpu time spent up to now is 47.9 secs Computing kpt #: 198 total cpu time spent up to now is 48.1 secs Computing kpt #: 199 total cpu time spent up to now is 48.3 secs Computing kpt #: 200 total cpu time spent up to now is 48.6 secs Computing kpt #: 201 total cpu time spent up to now is 48.8 secs Computing kpt #: 202 total cpu time spent up to now is 49.0 secs Computing kpt #: 203 total cpu time spent up to now is 49.3 secs Computing kpt #: 204 total cpu time spent up to now is 49.5 secs Computing kpt #: 205 total cpu time spent up to now is 49.7 secs Computing kpt #: 206 total cpu time spent up to now is 50.0 secs Computing kpt #: 207 total cpu time spent up to now is 50.2 secs Computing kpt #: 208 total cpu time spent up to now is 50.4 secs Computing kpt #: 209 total cpu time spent up to now is 50.7 secs Computing kpt #: 210 total cpu time spent up to now is 50.9 secs Computing kpt #: 211 total cpu time spent up to now is 51.2 secs Computing kpt #: 212 total cpu time spent up to now is 51.4 secs Computing kpt #: 213 total cpu time spent up to now is 51.7 secs Computing kpt #: 214 total cpu time spent up to now is 51.9 secs Computing kpt #: 215 total cpu time spent up to now is 52.1 secs Computing kpt #: 216 total cpu time spent up to now is 52.4 secs Computing kpt #: 217 total cpu time spent up to now is 52.6 secs Computing kpt #: 218 total cpu time spent up to now is 52.8 secs Computing kpt #: 219 total cpu time spent up to now is 53.1 secs Computing kpt #: 220 total cpu time spent up to now is 53.3 secs Computing kpt #: 221 total cpu time spent up to now is 53.5 secs Computing kpt #: 222 total cpu time spent up to now is 53.8 secs Computing kpt #: 223 total cpu time spent up to now is 54.0 secs Computing kpt #: 224 total cpu time spent up to now is 54.2 secs Computing kpt #: 225 total cpu time spent up to now is 54.5 secs Computing kpt #: 226 total cpu time spent up to now is 54.7 secs Computing kpt #: 227 total cpu time spent up to now is 54.9 secs Computing kpt #: 228 total cpu time spent up to now is 55.1 secs Computing kpt #: 229 total cpu time spent up to now is 55.4 secs Computing kpt #: 230 total cpu time spent up to now is 55.6 secs Computing kpt #: 231 total cpu time spent up to now is 55.8 secs Computing kpt #: 232 total cpu time spent up to now is 56.1 secs Computing kpt #: 233 total cpu time spent up to now is 56.3 secs Computing kpt #: 234 total cpu time spent up to now is 56.6 secs Computing kpt #: 235 total cpu time spent up to now is 56.8 secs Computing kpt #: 236 total cpu time spent up to now is 57.1 secs Computing kpt #: 237 total cpu time spent up to now is 57.3 secs Computing kpt #: 238 total cpu time spent up to now is 57.6 secs Computing kpt #: 239 total cpu time spent up to now is 57.8 secs Computing kpt #: 240 total cpu time spent up to now is 58.0 secs Computing kpt #: 241 total cpu time spent up to now is 58.3 secs Computing kpt #: 242 total cpu time spent up to now is 58.5 secs Computing kpt #: 243 total cpu time spent up to now is 58.8 secs Computing kpt #: 244 total cpu time spent up to now is 59.0 secs Computing kpt #: 245 total cpu time spent up to now is 59.3 secs Computing kpt #: 246 total cpu time spent up to now is 59.5 secs Computing kpt #: 247 total cpu time spent up to now is 59.8 secs Computing kpt #: 248 total cpu time spent up to now is 60.0 secs Computing kpt #: 249 total cpu time spent up to now is 60.2 secs Computing kpt #: 250 total cpu time spent up to now is 60.5 secs Computing kpt #: 251 total cpu time spent up to now is 60.7 secs Computing kpt #: 252 total cpu time spent up to now is 60.9 secs Computing kpt #: 253 total cpu time spent up to now is 61.2 secs Computing kpt #: 254 total cpu time spent up to now is 61.4 secs Computing kpt #: 255 total cpu time spent up to now is 61.6 secs Computing kpt #: 256 total cpu time spent up to now is 61.8 secs Computing kpt #: 257 total cpu time spent up to now is 62.1 secs Computing kpt #: 258 total cpu time spent up to now is 62.3 secs Computing kpt #: 259 total cpu time spent up to now is 62.5 secs Computing kpt #: 260 total cpu time spent up to now is 62.7 secs Computing kpt #: 261 total cpu time spent up to now is 63.0 secs Computing kpt #: 262 total cpu time spent up to now is 63.2 secs Computing kpt #: 263 total cpu time spent up to now is 63.4 secs Computing kpt #: 264 total cpu time spent up to now is 63.7 secs Computing kpt #: 265 total cpu time spent up to now is 63.9 secs Computing kpt #: 266 total cpu time spent up to now is 64.2 secs Computing kpt #: 267 total cpu time spent up to now is 64.4 secs Computing kpt #: 268 total cpu time spent up to now is 64.6 secs Computing kpt #: 269 total cpu time spent up to now is 64.9 secs Computing kpt #: 270 total cpu time spent up to now is 65.1 secs Computing kpt #: 271 total cpu time spent up to now is 65.4 secs Computing kpt #: 272 total cpu time spent up to now is 65.6 secs Computing kpt #: 273 total cpu time spent up to now is 65.8 secs Computing kpt #: 274 total cpu time spent up to now is 66.1 secs Computing kpt #: 275 total cpu time spent up to now is 66.3 secs Computing kpt #: 276 total cpu time spent up to now is 66.5 secs Computing kpt #: 277 total cpu time spent up to now is 66.8 secs Computing kpt #: 278 total cpu time spent up to now is 67.0 secs Computing kpt #: 279 total cpu time spent up to now is 67.2 secs Computing kpt #: 280 total cpu time spent up to now is 67.5 secs Computing kpt #: 281 total cpu time spent up to now is 67.7 secs Computing kpt #: 282 total cpu time spent up to now is 67.9 secs Computing kpt #: 283 total cpu time spent up to now is 68.2 secs Computing kpt #: 284 total cpu time spent up to now is 68.4 secs Computing kpt #: 285 total cpu time spent up to now is 68.7 secs Computing kpt #: 286 total cpu time spent up to now is 68.9 secs Computing kpt #: 287 total cpu time spent up to now is 69.1 secs Computing kpt #: 288 total cpu time spent up to now is 69.4 secs Computing kpt #: 289 total cpu time spent up to now is 69.6 secs Computing kpt #: 290 total cpu time spent up to now is 69.8 secs Computing kpt #: 291 total cpu time spent up to now is 70.1 secs Computing kpt #: 292 total cpu time spent up to now is 70.3 secs Computing kpt #: 293 total cpu time spent up to now is 70.5 secs Computing kpt #: 294 total cpu time spent up to now is 70.7 secs Computing kpt #: 295 total cpu time spent up to now is 70.9 secs Computing kpt #: 296 total cpu time spent up to now is 71.2 secs Computing kpt #: 297 total cpu time spent up to now is 71.4 secs Computing kpt #: 298 total cpu time spent up to now is 71.6 secs Computing kpt #: 299 total cpu time spent up to now is 71.8 secs Computing kpt #: 300 total cpu time spent up to now is 72.0 secs Computing kpt #: 301 total cpu time spent up to now is 72.3 secs Computing kpt #: 302 total cpu time spent up to now is 72.5 secs Computing kpt #: 303 total cpu time spent up to now is 72.7 secs Computing kpt #: 304 total cpu time spent up to now is 72.9 secs Computing kpt #: 305 total cpu time spent up to now is 73.1 secs Computing kpt #: 306 total cpu time spent up to now is 73.4 secs Computing kpt #: 307 total cpu time spent up to now is 73.6 secs Computing kpt #: 308 total cpu time spent up to now is 73.8 secs Computing kpt #: 309 total cpu time spent up to now is 74.0 secs Computing kpt #: 310 total cpu time spent up to now is 74.3 secs Computing kpt #: 311 total cpu time spent up to now is 74.5 secs Computing kpt #: 312 total cpu time spent up to now is 74.7 secs Computing kpt #: 313 total cpu time spent up to now is 74.9 secs Computing kpt #: 314 total cpu time spent up to now is 75.2 secs Computing kpt #: 315 total cpu time spent up to now is 75.4 secs Computing kpt #: 316 total cpu time spent up to now is 75.6 secs Computing kpt #: 317 total cpu time spent up to now is 75.8 secs Computing kpt #: 318 total cpu time spent up to now is 76.0 secs Computing kpt #: 319 total cpu time spent up to now is 76.3 secs Computing kpt #: 320 total cpu time spent up to now is 76.5 secs Computing kpt #: 321 total cpu time spent up to now is 76.8 secs Computing kpt #: 322 total cpu time spent up to now is 77.0 secs Computing kpt #: 323 total cpu time spent up to now is 77.2 secs ethr = 4.17E-08, avg # of iterations = 16.3 total cpu time spent up to now is 77.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2263 PWs) bands (ev): -28.4285 -28.4285 -12.8009 -12.8009 -11.6169 -11.6169 -10.7461 -10.7461 -9.9575 -9.9575 -9.6337 -9.6337 -1.2121 -1.2121 0.7904 0.7904 0.8075 0.8075 1.3547 1.3547 3.6892 3.6892 3.6959 3.6959 7.9525 7.9525 11.1631 11.1631 11.1785 11.1785 11.2040 11.2040 k = 0.0106-0.0117-0.0074 ( 2263 PWs) bands (ev): -28.4284 -28.4284 -12.8010 -12.8010 -11.6166 -11.6166 -10.7462 -10.7462 -9.9577 -9.9577 -9.6341 -9.6341 -1.2110 -1.2110 0.7895 0.7895 0.8066 0.8066 1.3536 1.3536 3.6901 3.6901 3.6968 3.6968 7.9552 7.9552 11.1598 11.1598 11.1762 11.1762 11.2017 11.2017 k = 0.0213-0.0234-0.0149 ( 2269 PWs) bands (ev): -28.4283 -28.4283 -12.8015 -12.8015 -11.6154 -11.6154 -10.7465 -10.7465 -9.9583 -9.9583 -9.6354 -9.6354 -1.2080 -1.2080 0.7869 0.7869 0.8042 0.8042 1.3502 1.3502 3.6928 3.6928 3.6995 3.6995 7.9635 7.9635 11.1439 11.1439 11.1724 11.1724 11.1988 11.1988 k = 0.0319-0.0351-0.0223 ( 2268 PWs) bands (ev): -28.4281 -28.4281 -12.8024 -12.8024 -11.6135 -11.6135 -10.7469 -10.7469 -9.9592 -9.9592 -9.6376 -9.6376 -1.2029 -1.2029 0.7822 0.7822 0.8004 0.8004 1.3447 1.3447 3.6974 3.6974 3.7040 3.7040 7.9774 7.9774 11.1111 11.1111 11.1688 11.1688 11.1995 11.1995 k = 0.0426-0.0468-0.0297 ( 2266 PWs) bands (ev): -28.4279 -28.4279 -12.8035 -12.8035 -11.6109 -11.6109 -10.7476 -10.7476 -9.9605 -9.9605 -9.6407 -9.6407 -1.1958 -1.1958 0.7753 0.7753 0.7957 0.7957 1.3370 1.3370 3.7037 3.7037 3.7104 3.7104 7.9967 7.9967 11.0657 11.0657 11.1630 11.1630 11.2044 11.2044 k = 0.0532-0.0585-0.0372 ( 2261 PWs) bands (ev): -28.4276 -28.4276 -12.8049 -12.8049 -11.6075 -11.6075 -10.7484 -10.7484 -9.9622 -9.9622 -9.6445 -9.6445 -1.1867 -1.1867 0.7659 0.7659 0.7903 0.7903 1.3273 1.3273 3.7117 3.7117 3.7185 3.7185 8.0213 8.0213 11.0109 11.0109 11.1549 11.1549 11.2128 11.2128 k = 0.0638-0.0702-0.0446 ( 2259 PWs) bands (ev): -28.4272 -28.4272 -12.8067 -12.8067 -11.6033 -11.6033 -10.7494 -10.7494 -9.9643 -9.9643 -9.6493 -9.6493 -1.1756 -1.1756 0.7540 0.7540 0.7843 0.7843 1.3156 1.3156 3.7212 3.7212 3.7283 3.7283 8.0513 8.0513 10.9493 10.9493 11.1451 11.1451 11.2239 11.2239 k = 0.0745-0.0819-0.0520 ( 2258 PWs) bands (ev): -28.4267 -28.4267 -12.8087 -12.8087 -11.5985 -11.5985 -10.7505 -10.7505 -9.9667 -9.9667 -9.6548 -9.6548 -1.1627 -1.1627 0.7397 0.7397 0.7777 0.7777 1.3021 1.3021 3.7322 3.7322 3.7398 3.7398 8.0864 8.0864 10.8829 10.8829 11.1338 11.1338 11.2370 11.2370 k = 0.0851-0.0936-0.0595 ( 2258 PWs) bands (ev): -28.4262 -28.4262 -12.8111 -12.8111 -11.5929 -11.5929 -10.7518 -10.7518 -9.9695 -9.9695 -9.6612 -9.6612 -1.1478 -1.1478 0.7233 0.7233 0.7704 0.7704 1.2868 1.2868 3.7447 3.7447 3.7528 3.7528 8.1266 8.1266 10.8129 10.8129 11.1216 11.1216 11.2517 11.2517 k = 0.0957-0.1053-0.0669 ( 2261 PWs) bands (ev): -28.4256 -28.4256 -12.8137 -12.8137 -11.5867 -11.5867 -10.7532 -10.7532 -9.9725 -9.9725 -9.6684 -9.6684 -1.1312 -1.1312 0.7048 0.7048 0.7625 0.7625 1.2700 1.2700 3.7585 3.7585 3.7671 3.7671 8.1717 8.1717 10.7406 10.7406 11.1088 11.1088 11.2674 11.2674 k = 0.1064-0.1170-0.0743 ( 2255 PWs) bands (ev): -28.4250 -28.4250 -12.8166 -12.8166 -11.5797 -11.5797 -10.7547 -10.7547 -9.9759 -9.9759 -9.6764 -9.6764 -1.1129 -1.1129 0.6846 0.6846 0.7540 0.7540 1.2517 1.2517 3.7736 3.7736 3.7827 3.7827 8.2215 8.2215 10.6667 10.6667 11.0957 11.0957 11.2834 11.2834 k = 0.1170-0.1287-0.0817 ( 2255 PWs) bands (ev): -28.4243 -28.4243 -12.8197 -12.8197 -11.5721 -11.5721 -10.7564 -10.7564 -9.9795 -9.9795 -9.6851 -9.6851 -1.0929 -1.0929 0.6626 0.6626 0.7448 0.7448 1.2322 1.2322 3.7899 3.7899 3.7994 3.7994 8.2759 8.2759 10.5920 10.5920 11.0825 11.0825 11.2988 11.2988 k = 0.1277-0.1404-0.0892 ( 2257 PWs) bands (ev): -28.4236 -28.4236 -12.8231 -12.8231 -11.5639 -11.5639 -10.7581 -10.7581 -9.9835 -9.9835 -9.6946 -9.6946 -1.0714 -1.0714 0.6390 0.6390 0.7350 0.7350 1.2115 1.2115 3.8074 3.8074 3.8171 3.8171 8.3347 8.3347 10.5169 10.5169 11.0696 11.0696 11.3125 11.3125 k = 0.1383-0.1521-0.0966 ( 2258 PWs) bands (ev): -28.4228 -28.4228 -12.8267 -12.8267 -11.5551 -11.5551 -10.7599 -10.7599 -9.9876 -9.9876 -9.7048 -9.7048 -1.0484 -1.0484 0.6141 0.6141 0.7247 0.7247 1.1898 1.1898 3.8258 3.8258 3.8357 3.8357 8.3976 8.3976 10.4418 10.4418 11.0572 11.0572 11.3230 11.3230 k = 0.1489-0.1638-0.1040 ( 2257 PWs) bands (ev): -28.4219 -28.4219 -12.8305 -12.8305 -11.5457 -11.5457 -10.7618 -10.7618 -9.9920 -9.9920 -9.7156 -9.7156 -1.0239 -1.0239 0.5880 0.5880 0.7139 0.7139 1.1673 1.1673 3.8450 3.8450 3.8551 3.8551 8.4646 8.4646 10.3671 10.3671 11.0456 11.0456 11.3285 11.3285 k = 0.1596-0.1756-0.1115 ( 2267 PWs) bands (ev): -28.4210 -28.4210 -12.8346 -12.8346 -11.5358 -11.5358 -10.7637 -10.7637 -9.9967 -9.9967 -9.7272 -9.7272 -0.9982 -0.9982 0.5607 0.5607 0.7027 0.7027 1.1441 1.1441 3.8648 3.8648 3.8753 3.8753 8.5352 8.5352 10.2931 10.2931 11.0349 11.0349 11.3276 11.3276 k = 0.1702-0.1873-0.1189 ( 2267 PWs) bands (ev): -28.4201 -28.4201 -12.8387 -12.8387 -11.5253 -11.5253 -10.7657 -10.7657 -10.0015 -10.0015 -9.7393 -9.7393 -0.9713 -0.9713 0.5326 0.5326 0.6910 0.6910 1.1203 1.1203 3.8849 3.8849 3.8965 3.8965 8.6094 8.6094 10.2199 10.2199 11.0252 11.0252 11.3195 11.3195 k = 0.1809-0.1990-0.1263 ( 2263 PWs) bands (ev): -28.4192 -28.4192 -12.8431 -12.8431 -11.5144 -11.5144 -10.7676 -10.7676 -10.0064 -10.0064 -9.7520 -9.7520 -0.9433 -0.9433 0.5037 0.5037 0.6791 0.6791 1.0961 1.0961 3.9052 3.9052 3.9185 3.9185 8.6869 8.6869 10.1477 10.1477 11.0168 11.0168 11.3044 11.3044 k = 0.1915-0.2107-0.1338 ( 2266 PWs) bands (ev): -28.4182 -28.4182 -12.8476 -12.8476 -11.5030 -11.5030 -10.7696 -10.7696 -10.0116 -10.0116 -9.7653 -9.7653 -0.9144 -0.9144 0.4742 0.4742 0.6669 0.6669 1.0716 1.0716 3.9253 3.9253 3.9413 3.9413 8.7674 8.7674 10.0768 10.0768 11.0098 11.0098 11.2832 11.2832 k = 0.2021-0.2224-0.1412 ( 2268 PWs) bands (ev): -28.4172 -28.4172 -12.8522 -12.8522 -11.4911 -11.4911 -10.7715 -10.7715 -10.0168 -10.0168 -9.7791 -9.7791 -0.8846 -0.8846 0.4443 0.4443 0.6544 0.6544 1.0469 1.0469 3.9452 3.9452 3.9649 3.9649 8.8507 8.8507 10.0073 10.0073 11.0043 11.0043 11.2571 11.2571 k = 0.2128-0.2341-0.1486 ( 2264 PWs) bands (ev): -28.4161 -28.4161 -12.8569 -12.8569 -11.4789 -11.4789 -10.7733 -10.7733 -10.0222 -10.0222 -9.7933 -9.7933 -0.8540 -0.8540 0.4140 0.4140 0.6419 0.6419 1.0221 1.0221 3.9650 3.9650 3.9891 3.9891 8.9365 8.9365 9.9393 9.9393 11.0004 11.0004 11.2274 11.2274 k = 0.2234-0.2458-0.1561 ( 2270 PWs) bands (ev): -28.4151 -28.4151 -12.8616 -12.8616 -11.4664 -11.4664 -10.7751 -10.7751 -10.0277 -10.0277 -9.8080 -9.8080 -0.8229 -0.8229 0.3837 0.3837 0.6292 0.6292 0.9973 0.9973 3.9843 3.9843 4.0138 4.0138 9.0243 9.0243 9.8731 9.8731 10.9980 10.9980 11.1950 11.1950 k = 0.2340-0.2575-0.1635 ( 2270 PWs) bands (ev): -28.4140 -28.4140 -12.8665 -12.8665 -11.4536 -11.4536 -10.7768 -10.7768 -10.0333 -10.0333 -9.8229 -9.8229 -0.7913 -0.7913 0.3533 0.3533 0.6165 0.6165 0.9726 0.9726 4.0033 4.0033 4.0389 4.0389 9.1139 9.1139 9.8089 9.8089 10.9973 10.9973 11.1609 11.1609 k = 0.2447-0.2692-0.1709 ( 2275 PWs) bands (ev): -28.4129 -28.4129 -12.8713 -12.8713 -11.4406 -11.4406 -10.7783 -10.7783 -10.0389 -10.0389 -9.8382 -9.8382 -0.7594 -0.7594 0.3231 0.3231 0.6039 0.6039 0.9482 0.9482 4.0218 4.0218 4.0641 4.0641 9.2045 9.2045 9.7472 9.7472 10.9982 10.9982 11.1256 11.1256 k = 0.2553-0.2809-0.1784 ( 2277 PWs) bands (ev): -28.4118 -28.4118 -12.8762 -12.8762 -11.4273 -11.4273 -10.7798 -10.7798 -10.0446 -10.0446 -9.8538 -9.8538 -0.7272 -0.7272 0.2931 0.2931 0.5913 0.5913 0.9240 0.9240 4.0399 4.0399 4.0895 4.0895 9.2949 9.2949 9.6891 9.6891 11.0007 11.0007 11.0896 11.0896 k = 0.2660-0.2926-0.1858 ( 2268 PWs) bands (ev): -28.4108 -28.4108 -12.8811 -12.8811 -11.4139 -11.4139 -10.7810 -10.7810 -10.0504 -10.0504 -9.8694 -9.8694 -0.6950 -0.6950 0.2636 0.2636 0.5789 0.5789 0.9001 0.9001 4.0575 4.0575 4.1149 4.1149 9.3815 9.3815 9.6380 9.6380 11.0048 11.0048 11.0536 11.0536 k = 0.2766-0.3043-0.1932 ( 2272 PWs) bands (ev): -28.4097 -28.4097 -12.8859 -12.8859 -11.4005 -11.4005 -10.7821 -10.7821 -10.0562 -10.0562 -9.8852 -9.8852 -0.6629 -0.6629 0.2346 0.2346 0.5666 0.5666 0.8767 0.8767 4.0744 4.0744 4.1402 4.1402 9.4497 9.4497 9.6083 9.6083 11.0081 11.0081 11.0199 11.0199 k = 0.2872-0.3160-0.2007 ( 2268 PWs) bands (ev): -28.4086 -28.4086 -12.8907 -12.8907 -11.3870 -11.3870 -10.7830 -10.7830 -10.0621 -10.0621 -9.9010 -9.9010 -0.6310 -0.6310 0.2063 0.2063 0.5546 0.5546 0.8538 0.8538 4.0907 4.0907 4.1652 4.1652 9.4592 9.4592 9.6401 9.6401 10.9802 10.9802 11.0192 11.0192 k = 0.2979-0.3277-0.2081 ( 2264 PWs) bands (ev): -28.4076 -28.4076 -12.8955 -12.8955 -11.3735 -11.3735 -10.7837 -10.7837 -10.0681 -10.0681 -9.9166 -9.9166 -0.5994 -0.5994 0.1788 0.1788 0.5428 0.5428 0.8314 0.8314 4.1065 4.1065 4.1899 4.1899 9.4239 9.4239 9.7193 9.7193 10.9453 10.9453 11.0277 11.0277 k = 0.3085-0.3394-0.2155 ( 2264 PWs) bands (ev): -28.4066 -28.4066 -12.9001 -12.9001 -11.3602 -11.3602 -10.7842 -10.7842 -10.0741 -10.0741 -9.9321 -9.9321 -0.5684 -0.5684 0.1522 0.1522 0.5314 0.5314 0.8096 0.8096 4.1215 4.1215 4.2141 4.2141 9.3785 9.3785 9.8110 9.8110 10.9108 10.9108 11.0379 11.0379 k = 0.3191-0.3511-0.2230 ( 2267 PWs) bands (ev): -28.4056 -28.4056 -12.9046 -12.9046 -11.3470 -11.3470 -10.7845 -10.7845 -10.0803 -10.0803 -9.9473 -9.9473 -0.5380 -0.5380 0.1267 0.1267 0.5203 0.5203 0.7884 0.7884 4.1358 4.1358 4.2377 4.2377 9.3318 9.3318 9.9062 9.9062 10.8772 10.8772 11.0493 11.0493 k = 0.3298-0.3628-0.2304 ( 2262 PWs) bands (ev): -28.4046 -28.4046 -12.9090 -12.9090 -11.3341 -11.3341 -10.7845 -10.7845 -10.0866 -10.0866 -9.9620 -9.9620 -0.5085 -0.5085 0.1023 0.1023 0.5097 0.5097 0.7680 0.7680 4.1493 4.1493 4.2607 4.2607 9.2860 9.2860 10.0023 10.0023 10.8447 10.8447 11.0621 11.0621 k = 0.3404-0.3745-0.2378 ( 2262 PWs) bands (ev): -28.4037 -28.4037 -12.9132 -12.9132 -11.3214 -11.3214 -10.7842 -10.7842 -10.0931 -10.0931 -9.9761 -9.9761 -0.4800 -0.4800 0.0791 0.0791 0.4995 0.4995 0.7482 0.7482 4.1622 4.1622 4.2829 4.2829 9.2419 9.2419 10.0984 10.0984 10.8134 10.8134 11.0759 11.0759 k = 0.3511-0.3862-0.2452 ( 2262 PWs) bands (ev): -28.4028 -28.4028 -12.9173 -12.9173 -11.3092 -11.3092 -10.7838 -10.7838 -10.0999 -10.0999 -9.9894 -9.9894 -0.4526 -0.4526 0.0574 0.0574 0.4898 0.4898 0.7293 0.7293 4.1743 4.1743 4.3042 4.3042 9.1999 9.1999 10.1936 10.1936 10.7835 10.7835 11.0909 11.0909 k = 0.3617-0.3979-0.2527 ( 2262 PWs) bands (ev): -28.4019 -28.4019 -12.9211 -12.9211 -11.2974 -11.2974 -10.7831 -10.7831 -10.1069 -10.1069 -10.0020 -10.0020 -0.4265 -0.4265 0.0371 0.0371 0.4806 0.4806 0.7113 0.7113 4.1855 4.1855 4.3245 4.3245 9.1602 9.1602 10.2875 10.2875 10.7552 10.7552 11.1069 11.1069 k = 0.3723-0.4096-0.2601 ( 2266 PWs) bands (ev): -28.4011 -28.4011 -12.9248 -12.9248 -11.2861 -11.2861 -10.7822 -10.7822 -10.1141 -10.1141 -10.0135 -10.0135 -0.4020 -0.4020 0.0185 0.0185 0.4719 0.4719 0.6942 0.6942 4.1960 4.1960 4.3437 4.3437 9.1230 9.1230 10.3794 10.3794 10.7284 10.7284 11.1240 11.1240 k = 0.3830-0.4213-0.2675 ( 2263 PWs) bands (ev): -28.4004 -28.4004 -12.9282 -12.9282 -11.2755 -11.2755 -10.7810 -10.7810 -10.1217 -10.1217 -10.0239 -10.0239 -0.3792 -0.3792 0.0016 0.0016 0.4639 0.4639 0.6780 0.6780 4.2057 4.2057 4.3618 4.3618 9.0883 9.0883 10.4686 10.4686 10.7034 10.7034 11.1423 11.1423 k = 0.3936-0.4330-0.2750 ( 2265 PWs) bands (ev): -28.3997 -28.3997 -12.9314 -12.9314 -11.2655 -11.2655 -10.7797 -10.7797 -10.1294 -10.1294 -10.0331 -10.0331 -0.3583 -0.3583 -0.0135 -0.0135 0.4564 0.4564 0.6629 0.6629 4.2146 4.2146 4.3786 4.3786 9.0564 9.0564 10.5543 10.5543 10.6803 10.6803 11.1619 11.1619 k = 0.4043-0.4447-0.2824 ( 2265 PWs) bands (ev): -28.3991 -28.3991 -12.9344 -12.9344 -11.2562 -11.2562 -10.7783 -10.7783 -10.1372 -10.1372 -10.0412 -10.0412 -0.3394 -0.3394 -0.0267 -0.0267 0.4496 0.4496 0.6489 0.6489 4.2226 4.2226 4.3941 4.3941 9.0272 9.0272 10.6347 10.6347 10.6601 10.6601 11.1832 11.1832 k = 0.4149-0.4564-0.2898 ( 2270 PWs) bands (ev): -28.3985 -28.3985 -12.9370 -12.9370 -11.2478 -11.2478 -10.7768 -10.7768 -10.1449 -10.1449 -10.0482 -10.0482 -0.3227 -0.3227 -0.0379 -0.0379 0.4435 0.4435 0.6360 0.6360 4.2298 4.2298 4.4081 4.4081 9.0010 9.0010 10.6392 10.6392 10.7123 10.7123 11.2066 11.2066 k = 0.4255-0.4681-0.2973 ( 2270 PWs) bands (ev): -28.3980 -28.3980 -12.9394 -12.9394 -11.2402 -11.2402 -10.7753 -10.7753 -10.1524 -10.1524 -10.0540 -10.0540 -0.3083 -0.3083 -0.0471 -0.0471 0.4380 0.4380 0.6245 0.6245 4.2362 4.2362 4.4207 4.4207 8.9776 8.9776 10.6222 10.6222 10.7812 10.7812 11.2327 11.2327 k = 0.4362-0.4798-0.3047 ( 2268 PWs) bands (ev): -28.3975 -28.3975 -12.9415 -12.9415 -11.2335 -11.2335 -10.7738 -10.7738 -10.1594 -10.1594 -10.0589 -10.0589 -0.2963 -0.2963 -0.0544 -0.0544 0.4332 0.4332 0.6142 0.6142 4.2417 4.2417 4.4317 4.4317 8.9573 8.9573 10.6073 10.6073 10.8420 10.8420 11.2618 11.2618 k = 0.4468-0.4915-0.3121 ( 2275 PWs) bands (ev): -28.3971 -28.3971 -12.9433 -12.9433 -11.2277 -11.2277 -10.7724 -10.7724 -10.1657 -10.1657 -10.0629 -10.0629 -0.2866 -0.2866 -0.0599 -0.0599 0.4291 0.4291 0.6053 0.6053 4.2464 4.2464 4.4411 4.4411 8.9399 8.9399 10.5945 10.5945 10.8933 10.8933 11.2941 11.2941 k = 0.4574-0.5032-0.3196 ( 2274 PWs) bands (ev): -28.3968 -28.3968 -12.9448 -12.9448 -11.2230 -11.2230 -10.7711 -10.7711 -10.1711 -10.1711 -10.0661 -10.0661 -0.2791 -0.2791 -0.0638 -0.0638 0.4258 0.4258 0.5980 0.5980 4.2502 4.2502 4.4489 4.4489 8.9257 8.9257 10.5839 10.5839 10.9344 10.9344 11.3286 11.3286 k = 0.4681-0.5149-0.3270 ( 2272 PWs) bands (ev): -28.3965 -28.3965 -12.9459 -12.9459 -11.2193 -11.2193 -10.7700 -10.7700 -10.1755 -10.1755 -10.0685 -10.0685 -0.2736 -0.2736 -0.0664 -0.0664 0.4232 0.4232 0.5921 0.5921 4.2533 4.2533 4.4550 4.4550 8.9146 8.9146 10.5757 10.5757 10.9652 10.9652 11.3629 11.3629 k = 0.4787-0.5267-0.3344 ( 2273 PWs) bands (ev): -28.3964 -28.3964 -12.9467 -12.9467 -11.2166 -11.2166 -10.7693 -10.7693 -10.1787 -10.1787 -10.0701 -10.0701 -0.2698 -0.2698 -0.0680 -0.0680 0.4213 0.4213 0.5879 0.5879 4.2554 4.2554 4.4594 4.4594 8.9066 8.9066 10.5698 10.5698 10.9864 10.9864 11.3932 11.3932 k = 0.4894-0.5384-0.3419 ( 2275 PWs) bands (ev): -28.3962 -28.3962 -12.9472 -12.9472 -11.2150 -11.2150 -10.7688 -10.7688 -10.1807 -10.1807 -10.0711 -10.0711 -0.2677 -0.2677 -0.0689 -0.0689 0.4202 0.4202 0.5854 0.5854 4.2567 4.2567 4.4621 4.4621 8.9019 8.9019 10.5662 10.5662 10.9987 10.9987 11.4145 11.4145 k = 0.5000-0.5501-0.3493 ( 2274 PWs) bands (ev): -28.3962 -28.3962 -12.9474 -12.9474 -11.2144 -11.2144 -10.7686 -10.7686 -10.1814 -10.1814 -10.0715 -10.0715 -0.2670 -0.2670 -0.0691 -0.0691 0.4198 0.4198 0.5845 0.5845 4.2571 4.2571 4.4629 4.4629 8.9003 8.9003 10.5650 10.5650 11.0028 11.0028 11.4223 11.4223 k = 0.5000-0.5501-0.3493 ( 2274 PWs) bands (ev): -28.3962 -28.3962 -12.9474 -12.9474 -11.2144 -11.2144 -10.7686 -10.7686 -10.1814 -10.1814 -10.0715 -10.0715 -0.2670 -0.2670 -0.0691 -0.0691 0.4198 0.4198 0.5845 0.5845 4.2571 4.2571 4.4629 4.4629 8.9003 8.9003 10.5650 10.5650 11.0028 11.0028 11.4223 11.4223 k = 0.5000-0.5407-0.3640 ( 2274 PWs) bands (ev): -28.3962 -28.3962 -12.9472 -12.9472 -11.2151 -11.2151 -10.7689 -10.7689 -10.1812 -10.1812 -10.0710 -10.0710 -0.2662 -0.2662 -0.0698 -0.0698 0.4197 0.4197 0.5850 0.5850 4.2569 4.2569 4.4614 4.4614 8.9024 8.9024 10.5654 10.5654 11.0021 11.0021 11.4237 11.4237 k = 0.5000-0.5313-0.3788 ( 2272 PWs) bands (ev): -28.3962 -28.3962 -12.9464 -12.9464 -11.2171 -11.2171 -10.7699 -10.7699 -10.1805 -10.1805 -10.0698 -10.0698 -0.2640 -0.2640 -0.0718 -0.0718 0.4191 0.4191 0.5866 0.5866 4.2564 4.2564 4.4568 4.4568 8.9087 8.9087 10.5667 10.5667 11.0001 11.0001 11.4280 11.4280 k = 0.5000-0.5220-0.3935 ( 2274 PWs) bands (ev): -28.3961 -28.3961 -12.9453 -12.9453 -11.2204 -11.2204 -10.7716 -10.7716 -10.1795 -10.1795 -10.0676 -10.0676 -0.2604 -0.2604 -0.0750 -0.0750 0.4182 0.4182 0.5891 0.5891 4.2556 4.2556 4.4491 4.4491 8.9192 8.9192 10.5689 10.5689 10.9967 10.9967 11.4345 11.4345 k = 0.5000-0.5126-0.4083 ( 2274 PWs) bands (ev): -28.3960 -28.3960 -12.9436 -12.9436 -11.2250 -11.2250 -10.7738 -10.7738 -10.1783 -10.1783 -10.0645 -10.0645 -0.2552 -0.2552 -0.0795 -0.0795 0.4169 0.4169 0.5926 0.5926 4.2544 4.2544 4.4385 4.4385 8.9338 8.9338 10.5722 10.5722 10.9920 10.9920 11.4428 11.4428 k = 0.5000-0.5032-0.4230 ( 2280 PWs) bands (ev): -28.3959 -28.3959 -12.9415 -12.9415 -11.2309 -11.2309 -10.7766 -10.7766 -10.1768 -10.1768 -10.0605 -10.0605 -0.2487 -0.2487 -0.0852 -0.0852 0.4152 0.4152 0.5971 0.5971 4.2528 4.2528 4.4250 4.4250 8.9525 8.9525 10.5768 10.5768 10.9859 10.9859 11.4518 11.4518 k = 0.5000-0.4939-0.4378 ( 2284 PWs) bands (ev): -28.3958 -28.3958 -12.9390 -12.9390 -11.2381 -11.2381 -10.7798 -10.7798 -10.1753 -10.1753 -10.0555 -10.0555 -0.2409 -0.2409 -0.0920 -0.0920 0.4130 0.4130 0.6025 0.6025 4.2509 4.2509 4.4088 4.4088 8.9753 8.9753 10.5829 10.5829 10.9785 10.9785 11.4605 11.4605 k = 0.5000-0.4845-0.4525 ( 2282 PWs) bands (ev): -28.3956 -28.3956 -12.9360 -12.9360 -11.2464 -11.2464 -10.7833 -10.7833 -10.1739 -10.1739 -10.0496 -10.0496 -0.2317 -0.2317 -0.0997 -0.0997 0.4105 0.4105 0.6089 0.6089 4.2487 4.2487 4.3900 4.3900 9.0020 9.0020 10.5908 10.5908 10.9698 10.9698 11.4677 11.4677 k = 0.5000-0.4751-0.4673 ( 2280 PWs) bands (ev): -28.3954 -28.3954 -12.9326 -12.9326 -11.2558 -11.2558 -10.7871 -10.7871 -10.1725 -10.1725 -10.0427 -10.0427 -0.2213 -0.2213 -0.1083 -0.1083 0.4074 0.4074 0.6163 0.6163 4.2462 4.2462 4.3689 4.3689 9.0326 9.0326 10.6006 10.6006 10.9599 10.9599 11.4723 11.4723 k = 0.5000-0.4658-0.4821 ( 2276 PWs) bands (ev): -28.3953 -28.3953 -12.9288 -12.9288 -11.2663 -11.2663 -10.7911 -10.7911 -10.1714 -10.1714 -10.0350 -10.0350 -0.2098 -0.2098 -0.1177 -0.1177 0.4039 0.4039 0.6245 0.6245 4.2432 4.2432 4.3456 4.3456 9.0670 9.0670 10.6125 10.6125 10.9487 10.9487 11.4730 11.4730 k = 0.5000-0.4564-0.4968 ( 2276 PWs) bands (ev): -28.3951 -28.3951 -12.9246 -12.9246 -11.2778 -11.2778 -10.7952 -10.7952 -10.1704 -10.1704 -10.0265 -10.0265 -0.1973 -0.1973 -0.1277 -0.1277 0.3999 0.3999 0.6335 0.6335 4.2397 4.2397 4.3204 4.3204 9.1051 9.1051 10.6263 10.6263 10.9362 10.9362 11.4691 11.4691 k = 0.5000-0.4470-0.5116 ( 2276 PWs) bands (ev): -28.3948 -28.3948 -12.9201 -12.9201 -11.2902 -11.2902 -10.7993 -10.7993 -10.1696 -10.1696 -10.0172 -10.0172 -0.1840 -0.1840 -0.1379 -0.1379 0.3953 0.3953 0.6433 0.6433 4.2352 4.2352 4.2941 4.2941 9.1467 9.1467 10.6421 10.6421 10.9226 10.9226 11.4599 11.4599 k = 0.5000-0.4377-0.5263 ( 2276 PWs) bands (ev): -28.3946 -28.3946 -12.9153 -12.9153 -11.3034 -11.3034 -10.8035 -10.8035 -10.1691 -10.1691 -10.0074 -10.0074 -0.1709 -0.1709 -0.1475 -0.1475 0.3902 0.3902 0.6539 0.6539 4.2283 4.2283 4.2682 4.2682 9.1917 9.1917 10.6597 10.6597 10.9080 10.9080 11.4454 11.4454 k = 0.5000-0.4283-0.5411 ( 2280 PWs) bands (ev): -28.3944 -28.3944 -12.9101 -12.9101 -11.3173 -11.3173 -10.8075 -10.8075 -10.1687 -10.1687 -9.9970 -9.9970 -0.1665 -0.1665 -0.1479 -0.1479 0.3846 0.3846 0.6651 0.6651 4.2143 4.2143 4.2478 4.2478 9.2400 9.2400 10.6786 10.6786 10.8923 10.8923 11.4260 11.4260 k = 0.5000-0.4189-0.5558 ( 2282 PWs) bands (ev): -28.3942 -28.3942 -12.9047 -12.9047 -11.3319 -11.3319 -10.8115 -10.8115 -10.1685 -10.1685 -9.9863 -9.9863 -0.1756 -0.1756 -0.1344 -0.1344 0.3786 0.3786 0.6770 0.6770 4.1893 4.1893 4.2371 4.2371 9.2914 9.2914 10.6985 10.6985 10.8758 10.8758 11.4025 11.4025 k = 0.5000-0.4096-0.5706 ( 2282 PWs) bands (ev): -28.3939 -28.3939 -12.8991 -12.8991 -11.3469 -11.3469 -10.8154 -10.8154 -10.1684 -10.1684 -9.9753 -9.9753 -0.1870 -0.1870 -0.1180 -0.1180 0.3721 0.3721 0.6894 0.6894 4.1586 4.1586 4.2311 4.2311 9.3457 9.3457 10.7183 10.7183 10.8585 10.8585 11.3761 11.3761 k = 0.5000-0.4002-0.5853 ( 2282 PWs) bands (ev): -28.3937 -28.3937 -12.8932 -12.8932 -11.3623 -11.3623 -10.8192 -10.8192 -10.1684 -10.1684 -9.9640 -9.9640 -0.1988 -0.1988 -0.1007 -0.1007 0.3652 0.3652 0.7022 0.7022 4.1256 4.1256 4.2265 4.2265 9.4028 9.4028 10.7370 10.7370 10.8407 10.8407 11.3487 11.3487 k = 0.5000-0.3908-0.6001 ( 2284 PWs) bands (ev): -28.3934 -28.3934 -12.8872 -12.8872 -11.3779 -11.3779 -10.8228 -10.8228 -10.1684 -10.1684 -9.9527 -9.9527 -0.2107 -0.2107 -0.0828 -0.0828 0.3580 0.3580 0.7154 0.7154 4.0916 4.0916 4.2225 4.2225 9.4623 9.4623 10.7528 10.7528 10.8224 10.8224 11.3223 11.3223 k = 0.5000-0.3815-0.6148 ( 2286 PWs) bands (ev): -28.3932 -28.3932 -12.8811 -12.8811 -11.3938 -11.3938 -10.8262 -10.8262 -10.1684 -10.1684 -9.9414 -9.9414 -0.2226 -0.2226 -0.0644 -0.0644 0.3504 0.3504 0.7289 0.7289 4.0569 4.0569 4.2187 4.2187 9.5240 9.5240 10.7636 10.7636 10.8040 10.8040 11.2997 11.2997 k = 0.5000-0.3721-0.6296 ( 2288 PWs) bands (ev): -28.3930 -28.3930 -12.8748 -12.8748 -11.4096 -11.4096 -10.8296 -10.8296 -10.1684 -10.1684 -9.9301 -9.9301 -0.2343 -0.2343 -0.0457 -0.0457 0.3427 0.3427 0.7424 0.7424 4.0220 4.0220 4.2153 4.2153 9.5877 9.5877 10.7666 10.7666 10.7859 10.7859 11.2835 11.2835 k = 0.5000-0.3627-0.6443 ( 2290 PWs) bands (ev): -28.3928 -28.3928 -12.8686 -12.8686 -11.4255 -11.4255 -10.8327 -10.8327 -10.1683 -10.1683 -9.9189 -9.9189 -0.2458 -0.2458 -0.0268 -0.0268 0.3348 0.3348 0.7560 0.7560 3.9872 3.9872 4.2121 4.2121 9.6529 9.6529 10.7591 10.7591 10.7693 10.7693 11.2760 11.2760 k = 0.5000-0.3534-0.6591 ( 2294 PWs) bands (ev): -28.3926 -28.3926 -12.8623 -12.8623 -11.4411 -11.4411 -10.8357 -10.8357 -10.1682 -10.1682 -9.9079 -9.9079 -0.2571 -0.2571 -0.0077 -0.0077 0.3269 0.3269 0.7695 0.7695 3.9527 3.9527 4.2092 4.2092 9.7192 9.7192 10.7425 10.7425 10.7517 10.7517 11.2784 11.2784 k = 0.5000-0.3440-0.6738 ( 2298 PWs) bands (ev): -28.3925 -28.3925 -12.8561 -12.8561 -11.4565 -11.4565 -10.8385 -10.8385 -10.1679 -10.1679 -9.8972 -9.8972 -0.2680 -0.2680 0.0115 0.0115 0.3189 0.3189 0.7828 0.7828 3.9187 3.9187 4.2066 4.2066 9.7862 9.7862 10.7196 10.7196 10.7313 10.7313 11.2901 11.2901 k = 0.5000-0.3346-0.6886 ( 2300 PWs) bands (ev): -28.3924 -28.3924 -12.8499 -12.8499 -11.4716 -11.4716 -10.8411 -10.8411 -10.1675 -10.1675 -9.8868 -9.8868 -0.2786 -0.2786 0.0306 0.0306 0.3111 0.3111 0.7956 0.7956 3.8857 3.8857 4.2044 4.2044 9.8533 9.8533 10.6871 10.6871 10.7133 10.7133 11.3095 11.3095 k = 0.5000-0.3253-0.7033 ( 2296 PWs) bands (ev): -28.3923 -28.3923 -12.8439 -12.8439 -11.4862 -11.4862 -10.8435 -10.8435 -10.1669 -10.1669 -9.8766 -9.8766 -0.2887 -0.2887 0.0496 0.0496 0.3035 0.3035 0.8079 0.8079 3.8536 3.8536 4.2026 4.2026 9.9198 9.9198 10.6472 10.6472 10.6976 10.6976 11.3343 11.3343 k = 0.5000-0.3159-0.7181 ( 2294 PWs) bands (ev): -28.3922 -28.3922 -12.8380 -12.8380 -11.5003 -11.5003 -10.8458 -10.8458 -10.1662 -10.1662 -9.8669 -9.8669 -0.2984 -0.2984 0.0685 0.0685 0.2962 0.2962 0.8195 0.8195 3.8229 3.8229 4.2012 4.2012 9.9847 9.9847 10.6026 10.6026 10.6842 10.6842 11.3620 11.3620 k = 0.5000-0.3065-0.7328 ( 2292 PWs) bands (ev): -28.3921 -28.3921 -12.8324 -12.8324 -11.5137 -11.5137 -10.8478 -10.8478 -10.1653 -10.1653 -9.8575 -9.8575 -0.3077 -0.3077 0.0872 0.0872 0.2894 0.2894 0.8303 0.8303 3.7937 3.7937 4.2003 4.2003 10.0469 10.0469 10.5549 10.5549 10.6736 10.6736 11.3904 11.3904 k = 0.5000-0.2972-0.7476 ( 2296 PWs) bands (ev): -28.3921 -28.3921 -12.8270 -12.8270 -11.5265 -11.5265 -10.8497 -10.8497 -10.1641 -10.1641 -9.8486 -9.8486 -0.3165 -0.3165 0.1056 0.1056 0.2831 0.2831 0.8400 0.8400 3.7662 3.7662 4.1999 4.1999 10.1051 10.1051 10.5053 10.5053 10.6668 10.6668 11.4175 11.4175 k = 0.5000-0.2878-0.7623 ( 2298 PWs) bands (ev): -28.3922 -28.3922 -12.8220 -12.8220 -11.5386 -11.5386 -10.8513 -10.8513 -10.1628 -10.1628 -9.8401 -9.8401 -0.3249 -0.3249 0.1236 0.1236 0.2774 0.2774 0.8485 0.8485 3.7406 3.7406 4.2001 4.2001 10.1575 10.1575 10.4546 10.4546 10.6650 10.6650 11.4413 11.4413 k = 0.5000-0.2784-0.7771 ( 2306 PWs) bands (ev): -28.3923 -28.3923 -12.8173 -12.8173 -11.5498 -11.5498 -10.8526 -10.8526 -10.1612 -10.1612 -9.8321 -9.8321 -0.3327 -0.3327 0.1413 0.1413 0.2724 0.2724 0.8557 0.8557 3.7170 3.7170 4.2009 4.2009 10.2023 10.2023 10.4037 10.4037 10.6694 10.6694 11.4599 11.4599 k = 0.5000-0.2691-0.7918 ( 2304 PWs) bands (ev): -28.3924 -28.3924 -12.8130 -12.8130 -11.5601 -11.5601 -10.8538 -10.8538 -10.1594 -10.1594 -9.8246 -9.8246 -0.3401 -0.3401 0.1585 0.1585 0.2683 0.2683 0.8614 0.8614 3.6959 3.6959 4.2023 4.2023 10.2379 10.2379 10.3531 10.3531 10.6812 10.6812 11.4716 11.4716 k = 0.5000-0.2597-0.8066 ( 2298 PWs) bands (ev): -28.3925 -28.3925 -12.8091 -12.8091 -11.5696 -11.5696 -10.8546 -10.8546 -10.1573 -10.1573 -9.8175 -9.8175 -0.3470 -0.3470 0.1752 0.1752 0.2651 0.2651 0.8655 0.8655 3.6772 3.6772 4.2044 4.2044 10.2624 10.2624 10.3041 10.3041 10.7007 10.7007 11.4751 11.4751 k = 0.5000-0.2503-0.8213 ( 2294 PWs) bands (ev): -28.3928 -28.3928 -12.8057 -12.8057 -11.5780 -11.5780 -10.8552 -10.8552 -10.1550 -10.1550 -9.8111 -9.8111 -0.3533 -0.3533 0.1915 0.1915 0.2628 0.2628 0.8679 0.8679 3.6611 3.6611 4.2072 4.2072 10.2496 10.2496 10.2838 10.2838 10.7268 10.7268 11.4689 11.4689 k = 0.7984-0.1350-0.5758 ( 2294 PWs) bands (ev): -28.3928 -28.3928 -12.8057 -12.8057 -11.5780 -11.5780 -10.8552 -10.8552 -10.1550 -10.1550 -9.8111 -9.8111 -0.3533 -0.3533 0.1915 0.1915 0.2628 0.2628 0.8679 0.8679 3.6611 3.6611 4.2072 4.2072 10.2496 10.2496 10.2838 10.2838 10.7268 10.7268 11.4689 11.4689 k = 0.7922-0.1281-0.5613 ( 2292 PWs) bands (ev): -28.3930 -28.3930 -12.8028 -12.8028 -11.5853 -11.5853 -10.8555 -10.8555 -10.1525 -10.1525 -9.8052 -9.8052 -0.3591 -0.3591 0.2069 0.2069 0.2616 0.2616 0.8684 0.8684 3.6479 3.6479 4.2106 4.2106 10.2036 10.2036 10.2901 10.2901 10.7573 10.7573 11.4528 11.4528 k = 0.7860-0.1213-0.5467 ( 2290 PWs) bands (ev): -28.3933 -28.3933 -12.8004 -12.8004 -11.5915 -11.5915 -10.8555 -10.8555 -10.1498 -10.1498 -9.7999 -9.7999 -0.3644 -0.3644 0.2218 0.2218 0.2614 0.2614 0.8670 0.8670 3.6374 3.6374 4.2147 4.2147 10.1574 10.1574 10.2916 10.2916 10.7903 10.7903 11.4265 11.4265 k = 0.7797-0.1145-0.5322 ( 2286 PWs) bands (ev): -28.3937 -28.3937 -12.7986 -12.7986 -11.5967 -11.5967 -10.8552 -10.8552 -10.1469 -10.1469 -9.7952 -9.7952 -0.3691 -0.3691 0.2359 0.2359 0.2625 0.2625 0.8636 0.8636 3.6298 3.6298 4.2196 4.2196 10.1125 10.1125 10.2886 10.2886 10.8239 10.8239 11.3902 11.3902 k = 0.7735-0.1076-0.5176 ( 2280 PWs) bands (ev): -28.3941 -28.3941 -12.7973 -12.7973 -11.6008 -11.6008 -10.8547 -10.8547 -10.1437 -10.1437 -9.7910 -9.7910 -0.3733 -0.3733 0.2491 0.2491 0.2649 0.2649 0.8583 0.8583 3.6251 3.6251 4.2252 4.2252 10.0690 10.0690 10.2824 10.2824 10.8563 10.8563 11.3447 11.3447 k = 0.7673-0.1008-0.5031 ( 2282 PWs) bands (ev): -28.3945 -28.3945 -12.7966 -12.7966 -11.6038 -11.6038 -10.8538 -10.8538 -10.1403 -10.1403 -9.7873 -9.7873 -0.3769 -0.3769 0.2605 0.2605 0.2695 0.2695 0.8510 0.8510 3.6233 3.6233 4.2315 4.2315 10.0272 10.0272 10.2736 10.2736 10.8866 10.8866 11.2909 11.2909 k = 0.7611-0.0939-0.4885 ( 2284 PWs) bands (ev): -28.3950 -28.3950 -12.7964 -12.7964 -11.6056 -11.6056 -10.8526 -10.8526 -10.1367 -10.1367 -9.7842 -9.7842 -0.3799 -0.3799 0.2684 0.2684 0.2780 0.2780 0.8416 0.8416 3.6245 3.6245 4.2385 4.2385 9.9871 9.9871 10.2632 10.2632 10.9139 10.9139 11.2299 11.2299 k = 0.7549-0.0871-0.4740 ( 2282 PWs) bands (ev): -28.3956 -28.3956 -12.7969 -12.7969 -11.6063 -11.6063 -10.8511 -10.8511 -10.1329 -10.1329 -9.7817 -9.7817 -0.3823 -0.3823 0.2747 0.2747 0.2886 0.2886 0.8303 0.8303 3.6286 3.6286 4.2462 4.2462 9.9489 9.9489 10.2513 10.2513 10.9379 10.9379 11.1628 11.1628 k = 0.7487-0.0803-0.4594 ( 2284 PWs) bands (ev): -28.3962 -28.3962 -12.7979 -12.7979 -11.6058 -11.6058 -10.8493 -10.8493 -10.1289 -10.1289 -9.7798 -9.7798 -0.3839 -0.3839 0.2812 0.2812 0.2991 0.2991 0.8171 0.8171 3.6356 3.6356 4.2546 4.2546 9.9125 9.9125 10.2383 10.2383 10.9585 10.9585 11.0908 11.0908 k = 0.7424-0.0734-0.4449 ( 2284 PWs) bands (ev): -28.3969 -28.3969 -12.7996 -12.7996 -11.6041 -11.6041 -10.8472 -10.8472 -10.1248 -10.1248 -9.7784 -9.7784 -0.3849 -0.3849 0.2886 0.2886 0.3089 0.3089 0.8021 0.8021 3.6455 3.6455 4.2637 4.2637 9.8781 9.8781 10.2244 10.2244 10.9755 10.9755 11.0151 11.0151 k = 0.7362-0.0666-0.4303 ( 2286 PWs) bands (ev): -28.3976 -28.3976 -12.8018 -12.8018 -11.6012 -11.6012 -10.8449 -10.8449 -10.1204 -10.1204 -9.7777 -9.7777 -0.3851 -0.3851 0.2969 0.2969 0.3180 0.3180 0.7854 0.7854 3.6582 3.6582 4.2736 4.2736 9.8457 9.8457 10.2095 10.2095 10.9351 10.9351 10.9905 10.9905 k = 0.7300-0.0597-0.4158 ( 2284 PWs) bands (ev): -28.3983 -28.3983 -12.8046 -12.8046 -11.5972 -11.5972 -10.8423 -10.8423 -10.1159 -10.1159 -9.7774 -9.7774 -0.3846 -0.3846 0.3060 0.3060 0.3263 0.3263 0.7672 0.7672 3.6735 3.6735 4.2840 4.2840 9.8152 9.8152 10.1938 10.1938 10.8538 10.8538 11.0017 11.0017 k = 0.7238-0.0529-0.4012 ( 2284 PWs) bands (ev): -28.3991 -28.3991 -12.8079 -12.8079 -11.5921 -11.5921 -10.8395 -10.8395 -10.1112 -10.1112 -9.7778 -9.7778 -0.3832 -0.3832 0.3158 0.3158 0.3336 0.3336 0.7476 0.7476 3.6914 3.6914 4.2951 4.2951 9.7868 9.7868 10.1770 10.1770 10.7707 10.7707 11.0107 11.0107 k = 0.7176-0.0461-0.3866 ( 2282 PWs) bands (ev): -28.4000 -28.4000 -12.8117 -12.8117 -11.5857 -11.5857 -10.8365 -10.8365 -10.1064 -10.1064 -9.7787 -9.7787 -0.3808 -0.3808 0.3261 0.3261 0.3400 0.3400 0.7268 0.7268 3.7119 3.7119 4.3069 4.3069 9.7603 9.7603 10.1593 10.1593 10.6863 10.6863 11.0177 11.0177 k = 0.7114-0.0392-0.3721 ( 2282 PWs) bands (ev): -28.4008 -28.4008 -12.8161 -12.8161 -11.5783 -11.5783 -10.8333 -10.8333 -10.1014 -10.1014 -9.7801 -9.7801 -0.3776 -0.3776 0.3367 0.3367 0.3455 0.3455 0.7051 0.7051 3.7346 3.7346 4.3192 4.3192 9.7359 9.7359 10.1406 10.1406 10.6014 10.6014 11.0231 11.0231 k = 0.7051-0.0324-0.3575 ( 2282 PWs) bands (ev): -28.4017 -28.4017 -12.8209 -12.8209 -11.5698 -11.5698 -10.8299 -10.8299 -10.0964 -10.0964 -9.7821 -9.7821 -0.3734 -0.3734 0.3453 0.3453 0.3523 0.3523 0.6828 0.6828 3.7596 3.7596 4.3321 4.3321 9.7133 9.7133 10.1207 10.1207 10.5164 10.5164 11.0272 11.0272 k = 0.6989-0.0255-0.3430 ( 2282 PWs) bands (ev): -28.4027 -28.4027 -12.8261 -12.8261 -11.5602 -11.5602 -10.8264 -10.8264 -10.0912 -10.0912 -9.7846 -9.7846 -0.3682 -0.3682 0.3488 0.3488 0.3629 0.3629 0.6603 0.6603 3.7865 3.7865 4.3455 4.3455 9.6928 9.6928 10.0996 10.0996 10.4316 10.4316 11.0306 11.0306 k = 0.6927-0.0187-0.3284 ( 2282 PWs) bands (ev): -28.4037 -28.4037 -12.8318 -12.8318 -11.5496 -11.5496 -10.8228 -10.8228 -10.0860 -10.0860 -9.7877 -9.7877 -0.3620 -0.3620 0.3495 0.3495 0.3750 0.3750 0.6379 0.6379 3.8155 3.8155 4.3594 4.3594 9.6740 9.6740 10.0772 10.0772 10.3475 10.3475 11.0333 11.0333 k = 0.6865-0.0119-0.3139 ( 2288 PWs) bands (ev): -28.4047 -28.4047 -12.8378 -12.8378 -11.5379 -11.5379 -10.8192 -10.8192 -10.0806 -10.0806 -9.7912 -9.7912 -0.3548 -0.3548 0.3478 0.3478 0.3874 0.3874 0.6160 0.6160 3.8460 3.8460 4.3736 4.3736 9.6571 9.6571 10.0536 10.0536 10.2643 10.2643 11.0359 11.0359 k = 0.6803-0.0050-0.2993 ( 2286 PWs) bands (ev): -28.4057 -28.4057 -12.8442 -12.8442 -11.5253 -11.5253 -10.8155 -10.8155 -10.0752 -10.0752 -9.7952 -9.7952 -0.3464 -0.3464 0.3436 0.3436 0.4000 0.4000 0.5953 0.5953 3.8783 3.8783 4.3883 4.3883 9.6418 9.6418 10.0287 10.0287 10.1824 10.1824 11.0384 11.0384 k = 0.6741 0.0018-0.2848 ( 2288 PWs) bands (ev): -28.4068 -28.4068 -12.8508 -12.8508 -11.5118 -11.5118 -10.8119 -10.8119 -10.0698 -10.0698 -9.7997 -9.7997 -0.3370 -0.3370 0.3365 0.3365 0.4126 0.4126 0.5763 0.5763 3.9120 3.9120 4.4033 4.4033 9.6282 9.6282 10.0025 10.0025 10.1022 10.1022 11.0410 11.0410 k = 0.6678 0.0086-0.2702 ( 2282 PWs) bands (ev): -28.4078 -28.4078 -12.8577 -12.8577 -11.4974 -11.4974 -10.8083 -10.8083 -10.0644 -10.0644 -9.8047 -9.8047 -0.3265 -0.3265 0.3263 0.3263 0.4250 0.4250 0.5594 0.5594 3.9469 3.9469 4.4187 4.4187 9.6160 9.6160 9.9750 9.9750 10.0240 10.0240 11.0439 11.0439 k = 0.6616 0.0155-0.2557 ( 2278 PWs) bands (ev): -28.4089 -28.4089 -12.8648 -12.8648 -11.4822 -11.4822 -10.8048 -10.8048 -10.0589 -10.0589 -9.8100 -9.8100 -0.3149 -0.3149 0.3128 0.3128 0.4371 0.4371 0.5449 0.5449 3.9829 3.9829 4.4342 4.4342 9.6052 9.6052 9.9420 9.9420 9.9522 9.9522 11.0471 11.0471 k = 0.6554 0.0223-0.2411 ( 2280 PWs) bands (ev): -28.4100 -28.4100 -12.8720 -12.8720 -11.4662 -11.4662 -10.8015 -10.8015 -10.0534 -10.0534 -9.8158 -9.8158 -0.3022 -0.3022 0.2961 0.2961 0.4488 0.4488 0.5330 0.5330 4.0199 4.0199 4.4498 4.4498 9.5955 9.5955 9.8723 9.8723 9.9185 9.9185 11.0506 11.0506 k = 0.6492 0.0292-0.2266 ( 2282 PWs) bands (ev): -28.4111 -28.4111 -12.8794 -12.8794 -11.4495 -11.4495 -10.7984 -10.7984 -10.0480 -10.0480 -9.8219 -9.8219 -0.2885 -0.2885 0.2766 0.2766 0.4599 0.4599 0.5235 0.5235 4.0576 4.0576 4.4656 4.4656 9.5868 9.5868 9.8010 9.8010 9.8881 9.8881 11.0545 11.0545 k = 0.6430 0.0360-0.2120 ( 2282 PWs) bands (ev): -28.4122 -28.4122 -12.8868 -12.8868 -11.4321 -11.4321 -10.7955 -10.7955 -10.0426 -10.0426 -9.8284 -9.8284 -0.2737 -0.2737 0.2547 0.2547 0.4703 0.4703 0.5161 0.5161 4.0959 4.0959 4.4814 4.4814 9.5789 9.5789 9.7325 9.7325 9.8572 9.8572 11.0588 11.0588 k = 0.6368 0.0428-0.1974 ( 2286 PWs) bands (ev): -28.4133 -28.4133 -12.8943 -12.8943 -11.4142 -11.4142 -10.7928 -10.7928 -10.0372 -10.0372 -9.8351 -9.8351 -0.2580 -0.2580 0.2310 0.2310 0.4797 0.4797 0.5106 0.5106 4.1345 4.1345 4.4971 4.4971 9.5713 9.5713 9.6671 9.6671 9.8259 9.8259 11.0633 11.0633 k = 0.6305 0.0497-0.1829 ( 2284 PWs) bands (ev): -28.4144 -28.4144 -12.9017 -12.9017 -11.3958 -11.3958 -10.7904 -10.7904 -10.0319 -10.0319 -9.8421 -9.8421 -0.2413 -0.2413 0.2060 0.2060 0.4877 0.4877 0.5071 0.5071 4.1734 4.1734 4.5128 4.5128 9.5625 9.5625 9.6064 9.6064 9.7943 9.7943 11.0680 11.0680 k = 0.6243 0.0565-0.1683 ( 2280 PWs) bands (ev): -28.4154 -28.4154 -12.9091 -12.9091 -11.3769 -11.3769 -10.7884 -10.7884 -10.0268 -10.0268 -9.8494 -9.8494 -0.2236 -0.2236 0.1802 0.1802 0.4929 0.4929 0.5065 0.5065 4.2123 4.2123 4.5283 4.5283 9.5363 9.5363 9.5666 9.5666 9.7627 9.7627 11.0727 11.0727 k = 0.6181 0.0634-0.1538 ( 2278 PWs) bands (ev): -28.4165 -28.4165 -12.9164 -12.9164 -11.3576 -11.3576 -10.7867 -10.7867 -10.0217 -10.0217 -9.8568 -9.8568 -0.2051 -0.2051 0.1539 0.1539 0.4939 0.4939 0.5097 0.5097 4.2511 4.2511 4.5436 4.5436 9.4844 9.4844 9.5560 9.5560 9.7312 9.7312 11.0775 11.0775 k = 0.6119 0.0702-0.1392 ( 2278 PWs) bands (ev): -28.4175 -28.4175 -12.9235 -12.9235 -11.3380 -11.3380 -10.7855 -10.7855 -10.0167 -10.0167 -9.8643 -9.8643 -0.1859 -0.1859 0.1276 0.1276 0.4928 0.4928 0.5145 0.5145 4.2895 4.2895 4.5585 4.5585 9.4326 9.4326 9.5485 9.5485 9.7000 9.7000 11.0821 11.0821 k = 0.6057 0.0770-0.1247 ( 2278 PWs) bands (ev): -28.4185 -28.4185 -12.9305 -12.9305 -11.3183 -11.3183 -10.7847 -10.7847 -10.0120 -10.0120 -9.8720 -9.8720 -0.1659 -0.1659 0.1016 0.1016 0.4913 0.4913 0.5189 0.5189 4.3274 4.3274 4.5732 4.5732 9.3839 9.3839 9.5412 9.5412 9.6693 9.6693 11.0864 11.0864 k = 0.5995 0.0839-0.1101 ( 2278 PWs) bands (ev): -28.4195 -28.4195 -12.9373 -12.9373 -11.2985 -11.2985 -10.7843 -10.7843 -10.0073 -10.0073 -9.8796 -9.8796 -0.1454 -0.1454 0.0760 0.0760 0.4898 0.4898 0.5224 0.5224 4.3645 4.3645 4.5874 4.5874 9.3388 9.3388 9.5334 9.5334 9.6394 9.6394 11.0904 11.0904 k = 0.5932 0.0907-0.0956 ( 2274 PWs) bands (ev): -28.4204 -28.4204 -12.9439 -12.9439 -11.2786 -11.2786 -10.7844 -10.7844 -10.0029 -10.0029 -9.8872 -9.8872 -0.1244 -0.1244 0.0510 0.0510 0.4884 0.4884 0.5249 0.5249 4.4007 4.4007 4.6011 4.6011 9.2975 9.2975 9.5249 9.5249 9.6104 9.6104 11.0940 11.0940 k = 0.5870 0.0975-0.0810 ( 2274 PWs) bands (ev): -28.4213 -28.4213 -12.9501 -12.9501 -11.2589 -11.2589 -10.7849 -10.7849 -9.9987 -9.9987 -9.8948 -9.8948 -0.1030 -0.1030 0.0270 0.0270 0.4871 0.4871 0.5263 0.5263 4.4358 4.4358 4.6142 4.6142 9.2599 9.2599 9.5154 9.5154 9.5825 9.5825 11.0970 11.0970 k = 0.5808 0.1044-0.0665 ( 2274 PWs) bands (ev): -28.4221 -28.4221 -12.9561 -12.9561 -11.2393 -11.2393 -10.7860 -10.7860 -9.9946 -9.9946 -9.9021 -9.9021 -0.0815 -0.0815 0.0040 0.0040 0.4859 0.4859 0.5265 0.5265 4.4694 4.4694 4.6268 4.6268 9.2263 9.2263 9.5049 9.5049 9.5561 9.5561 11.0995 11.0995 k = 0.5746 0.1112-0.0519 ( 2272 PWs) bands (ev): -28.4229 -28.4229 -12.9618 -12.9618 -11.2201 -11.2201 -10.7875 -10.7875 -9.9909 -9.9909 -9.9093 -9.9093 -0.0600 -0.0600 -0.0176 -0.0176 0.4847 0.4847 0.5255 0.5255 4.5015 4.5015 4.6387 4.6387 9.1964 9.1964 9.4932 9.4932 9.5312 9.5312 11.1014 11.1014 k = 0.5684 0.1181-0.0374 ( 2268 PWs) bands (ev): -28.4237 -28.4237 -12.9671 -12.9671 -11.2013 -11.2013 -10.7895 -10.7895 -9.9873 -9.9873 -9.9162 -9.9162 -0.0429 -0.0429 -0.0336 -0.0336 0.4836 0.4836 0.5235 0.5235 4.5319 4.5319 4.6499 4.6499 9.1703 9.1703 9.4801 9.4801 9.5083 9.5083 11.1027 11.1027 k = 0.5622 0.1249-0.0228 ( 2270 PWs) bands (ev): -28.4244 -28.4244 -12.9720 -12.9720 -11.1831 -11.1831 -10.7919 -10.7919 -9.9841 -9.9841 -9.9227 -9.9227 -0.0583 -0.0583 -0.0160 -0.0160 0.4826 0.4826 0.5204 0.5204 4.5603 4.5603 4.6603 4.6603 9.1479 9.1479 9.4657 9.4657 9.4876 9.4876 11.1034 11.1034 k = 0.5559 0.1317-0.0082 ( 2270 PWs) bands (ev): -28.4250 -28.4250 -12.9765 -12.9765 -11.1657 -11.1657 -10.7948 -10.7948 -9.9812 -9.9812 -9.9288 -9.9288 -0.0757 -0.0757 0.0046 0.0046 0.4816 0.4816 0.5164 0.5164 4.5864 4.5864 4.6701 4.6701 9.1290 9.1290 9.4502 9.4502 9.4692 9.4692 11.1035 11.1035 k = 0.5497 0.1386 0.0063 ( 2270 PWs) bands (ev): -28.4256 -28.4256 -12.9806 -12.9806 -11.1492 -11.1492 -10.7979 -10.7979 -9.9785 -9.9785 -9.9344 -9.9344 -0.0917 -0.0917 0.0246 0.0246 0.4807 0.4807 0.5116 0.5116 4.6102 4.6102 4.6790 4.6790 9.1135 9.1135 9.4343 9.4343 9.4527 9.4527 11.1032 11.1032 k = 0.5435 0.1454 0.0209 ( 2270 PWs) bands (ev): -28.4262 -28.4262 -12.9843 -12.9843 -11.1338 -11.1338 -10.8012 -10.8012 -9.9762 -9.9762 -9.9395 -9.9395 -0.1059 -0.1059 0.0436 0.0436 0.4799 0.4799 0.5064 0.5064 4.6314 4.6314 4.6873 4.6873 9.1010 9.1010 9.4189 9.4189 9.4375 9.4375 11.1024 11.1024 k = 0.5373 0.1523 0.0354 ( 2266 PWs) bands (ev): -28.4266 -28.4266 -12.9875 -12.9875 -11.1197 -11.1197 -10.8047 -10.8047 -9.9743 -9.9743 -9.9439 -9.9439 -0.1185 -0.1185 0.0612 0.0612 0.4791 0.4791 0.5009 0.5009 4.6497 4.6497 4.6949 4.6949 9.0914 9.0914 9.4048 9.4048 9.4236 9.4236 11.1014 11.1014 k = 0.5311 0.1591 0.0500 ( 2260 PWs) bands (ev): -28.4270 -28.4270 -12.9902 -12.9902 -11.1072 -11.1072 -10.8081 -10.8081 -9.9728 -9.9728 -9.9477 -9.9477 -0.1292 -0.1292 0.0772 0.0772 0.4783 0.4783 0.4954 0.4954 4.6649 4.6649 4.7019 4.7019 9.0842 9.0842 9.3923 9.3923 9.4110 9.4110 11.1003 11.1003 k = 0.5249 0.1659 0.0645 ( 2252 PWs) bands (ev): -28.4273 -28.4273 -12.9925 -12.9925 -11.0965 -11.0965 -10.8112 -10.8112 -9.9716 -9.9716 -9.9507 -9.9507 -0.1380 -0.1380 0.0911 0.0911 0.4775 0.4775 0.4904 0.4904 4.6769 4.6769 4.7084 4.7084 9.0791 9.0791 9.3817 9.3817 9.4000 9.4000 11.0991 11.0991 k = 0.5186 0.1728 0.0791 ( 2258 PWs) bands (ev): -28.4276 -28.4276 -12.9942 -12.9942 -11.0878 -11.0878 -10.8140 -10.8140 -9.9708 -9.9708 -9.9529 -9.9529 -0.1450 -0.1450 0.1024 0.1024 0.4765 0.4765 0.4863 0.4863 4.6856 4.6856 4.7141 4.7141 9.0756 9.0756 9.3730 9.3730 9.3911 9.3911 11.0980 11.0980 k = 0.5124 0.1796 0.0936 ( 2262 PWs) bands (ev): -28.4278 -28.4278 -12.9955 -12.9955 -11.0814 -11.0814 -10.8161 -10.8161 -9.9704 -9.9704 -9.9545 -9.9545 -0.1500 -0.1500 0.1109 0.1109 0.4754 0.4754 0.4835 0.4835 4.6913 4.6913 4.7187 4.7187 9.0735 9.0735 9.3667 9.3667 9.3846 9.3846 11.0972 11.0972 k = 0.5062 0.1864 0.1082 ( 2264 PWs) bands (ev): -28.4279 -28.4279 -12.9963 -12.9963 -11.0774 -11.0774 -10.8175 -10.8175 -9.9702 -9.9702 -9.9553 -9.9553 -0.1530 -0.1530 0.1161 0.1161 0.4743 0.4743 0.4820 0.4820 4.6946 4.6946 4.7217 4.7217 9.0723 9.0723 9.3627 9.3627 9.3806 9.3806 11.0966 11.0966 k = 0.5000 0.1933 0.1227 ( 2270 PWs) bands (ev): -28.4279 -28.4279 -12.9965 -12.9965 -11.0761 -11.0761 -10.8179 -10.8179 -9.9702 -9.9702 -9.9556 -9.9556 -0.1540 -0.1540 0.1178 0.1178 0.4739 0.4739 0.4815 0.4815 4.6956 4.6956 4.7227 4.7227 9.0720 9.0720 9.3614 9.3614 9.3792 9.3792 11.0965 11.0965 k = 0.5000 0.1933 0.1227 ( 2270 PWs) bands (ev): -28.4279 -28.4279 -12.9965 -12.9965 -11.0761 -11.0761 -10.8179 -10.8179 -9.9702 -9.9702 -9.9556 -9.9556 -0.1540 -0.1540 0.1178 0.1178 0.4739 0.4739 0.4815 0.4815 4.6956 4.6956 4.7227 4.7227 9.0720 9.0720 9.3614 9.3614 9.3792 9.3792 11.0965 11.0965 k = 0.4844 0.1872 0.1189 ( 2261 PWs) bands (ev): -28.4279 -28.4279 -12.9961 -12.9961 -11.0780 -11.0780 -10.8172 -10.8172 -9.9691 -9.9691 -9.9556 -9.9556 -0.1668 -0.1668 0.1311 0.1311 0.4746 0.4746 0.4822 0.4822 4.6928 4.6928 4.7199 4.7199 9.0677 9.0677 9.3659 9.3659 9.3837 9.3837 11.0997 11.0997 k = 0.4688 0.1812 0.1151 ( 2255 PWs) bands (ev): -28.4279 -28.4279 -12.9950 -12.9950 -11.0837 -11.0837 -10.8153 -10.8153 -9.9661 -9.9661 -9.9556 -9.9556 -0.1998 -0.1998 0.1653 0.1653 0.4765 0.4765 0.4842 0.4842 4.6845 4.6845 4.7114 4.7114 9.0551 9.0551 9.3793 9.3793 9.3970 9.3970 11.1090 11.1090 k = 0.4531 0.1752 0.1112 ( 2258 PWs) bands (ev): -28.4279 -28.4279 -12.9931 -12.9931 -11.0929 -11.0929 -10.8123 -10.8123 -9.9611 -9.9611 -9.9556 -9.9556 -0.2439 -0.2439 0.2113 0.2113 0.4797 0.4797 0.4875 0.4875 4.6709 4.6709 4.6974 4.6974 9.0345 9.0345 9.4015 9.4015 9.4189 9.4189 11.1238 11.1238 k = 0.4375 0.1691 0.1074 ( 2261 PWs) bands (ev): -28.4279 -28.4279 -12.9904 -12.9904 -11.1053 -11.1053 -10.8084 -10.8084 -9.9557 -9.9557 -9.9543 -9.9543 -0.2932 -0.2932 0.2634 0.2634 0.4842 0.4842 0.4921 0.4921 4.6520 4.6520 4.6781 4.6781 9.0066 9.0066 9.4322 9.4322 9.4494 9.4494 11.1430 11.1430 k = 0.4219 0.1631 0.1036 ( 2261 PWs) bands (ev): -28.4279 -28.4279 -12.9870 -12.9870 -11.1204 -11.1204 -10.8040 -10.8040 -9.9557 -9.9557 -9.9457 -9.9457 -0.3450 -0.3450 0.3186 0.3186 0.4899 0.4899 0.4979 0.4979 4.6283 4.6283 4.6539 4.6539 8.9724 8.9724 9.4712 9.4712 9.4880 9.4880 11.1653 11.1653 k = 0.4062 0.1570 0.0997 ( 2261 PWs) bands (ev): -28.4279 -28.4279 -12.9828 -12.9828 -11.1378 -11.1378 -10.7993 -10.7993 -9.9557 -9.9557 -9.9355 -9.9355 -0.3976 -0.3976 0.3753 0.3753 0.4969 0.4969 0.5050 0.5050 4.6000 4.6000 4.6250 4.6250 8.9326 8.9326 9.5180 9.5180 9.5344 9.5344 11.1891 11.1891 k = 0.3906 0.1510 0.0959 ( 2261 PWs) bands (ev): -28.4280 -28.4280 -12.9780 -12.9780 -11.1572 -11.1572 -10.7946 -10.7946 -9.9558 -9.9558 -9.9239 -9.9239 -0.4503 -0.4503 0.4327 0.4327 0.5050 0.5050 0.5132 0.5132 4.5676 4.5676 4.5919 4.5919 8.8882 8.8882 9.5722 9.5722 9.5881 9.5881 11.2129 11.2129 k = 0.3750 0.1450 0.0921 ( 2261 PWs) bands (ev): -28.4280 -28.4280 -12.9725 -12.9725 -11.1782 -11.1782 -10.7899 -10.7899 -9.9559 -9.9559 -9.9110 -9.9110 -0.5026 -0.5026 0.4898 0.4898 0.5149 0.5149 0.5226 0.5226 4.5316 4.5316 4.5551 4.5551 8.8402 8.8402 9.6333 9.6333 9.6487 9.6487 11.2353 11.2353 k = 0.3594 0.1389 0.0882 ( 2255 PWs) bands (ev): -28.4280 -28.4280 -12.9664 -12.9664 -11.2005 -11.2005 -10.7853 -10.7853 -9.9559 -9.9559 -9.8971 -9.8971 -0.5540 -0.5540 0.5231 0.5231 0.5331 0.5331 0.5494 0.5494 4.4923 4.4923 4.5150 4.5150 8.7895 8.7895 9.7008 9.7008 9.7157 9.7157 11.2550 11.2550 k = 0.3438 0.1329 0.0844 ( 2255 PWs) bands (ev): -28.4280 -28.4280 -12.9596 -12.9596 -11.2239 -11.2239 -10.7811 -10.7811 -9.9560 -9.9560 -9.8823 -9.8823 -0.6045 -0.6045 0.5349 0.5349 0.5446 0.5446 0.6059 0.6059 4.4502 4.4502 4.4720 4.4720 8.7367 8.7367 9.7741 9.7741 9.7884 9.7884 11.2712 11.2712 k = 0.3281 0.1268 0.0805 ( 2249 PWs) bands (ev): -28.4280 -28.4280 -12.9523 -12.9523 -11.2480 -11.2480 -10.7771 -10.7771 -9.9561 -9.9561 -9.8668 -9.8668 -0.6537 -0.6537 0.5471 0.5471 0.5570 0.5570 0.6623 0.6623 4.4059 4.4059 4.4268 4.4268 8.6827 8.6827 9.8526 9.8526 9.8664 9.8664 11.2835 11.2835 k = 0.3125 0.1208 0.0767 ( 2249 PWs) bands (ev): -28.4281 -28.4281 -12.9445 -12.9445 -11.2728 -11.2728 -10.7734 -10.7734 -9.9562 -9.9562 -9.8508 -9.8508 -0.7015 -0.7015 0.5601 0.5601 0.5703 0.5703 0.7176 0.7176 4.3598 4.3598 4.3798 4.3798 8.6280 8.6280 9.9357 9.9357 9.9489 9.9489 11.2917 11.2917 k = 0.2969 0.1148 0.0729 ( 2249 PWs) bands (ev): -28.4281 -28.4281 -12.9362 -12.9362 -11.2978 -11.2978 -10.7701 -10.7701 -9.9563 -9.9563 -9.8345 -9.8345 -0.7478 -0.7478 0.5738 0.5738 0.5843 0.5843 0.7719 0.7719 4.3123 4.3123 4.3313 4.3313 8.5733 8.5733 10.0228 10.0228 10.0355 10.0355 11.2960 11.2960 k = 0.2812 0.1087 0.0690 ( 2255 PWs) bands (ev): -28.4281 -28.4281 -12.9276 -12.9276 -11.3231 -11.3231 -10.7670 -10.7670 -9.9563 -9.9563 -9.8180 -9.8180 -0.7924 -0.7924 0.5881 0.5881 0.5990 0.5990 0.8248 0.8248 4.2639 4.2639 4.2820 4.2820 8.5190 8.5190 10.1131 10.1131 10.1254 10.1254 11.2968 11.2968 k = 0.2656 0.1027 0.0652 ( 2255 PWs) bands (ev): -28.4281 -28.4281 -12.9185 -12.9185 -11.3483 -11.3483 -10.7642 -10.7642 -9.9564 -9.9564 -9.8015 -9.8015 -0.8352 -0.8352 0.6029 0.6029 0.6142 0.6142 0.8761 0.8761 4.2153 4.2153 4.2324 4.2324 8.4655 8.4655 10.2061 10.2061 10.2179 10.2179 11.2946 11.2946 k = 0.2500 0.0966 0.0614 ( 2255 PWs) bands (ev): -28.4282 -28.4282 -12.9092 -12.9092 -11.3733 -11.3733 -10.7617 -10.7617 -9.9565 -9.9565 -9.7852 -9.7852 -0.8761 -0.8761 0.6181 0.6181 0.6298 0.6298 0.9257 0.9257 4.1666 4.1666 4.1828 4.1828 8.4133 8.4133 10.3008 10.3008 10.3123 10.3123 11.2899 11.2899 k = 0.2344 0.0906 0.0575 ( 2255 PWs) bands (ev): -28.4282 -28.4282 -12.8997 -12.8997 -11.3979 -11.3979 -10.7595 -10.7595 -9.9566 -9.9566 -9.7692 -9.7692 -0.9150 -0.9150 0.6335 0.6335 0.6457 0.6457 0.9734 0.9734 4.1185 4.1185 4.1337 4.1337 8.3628 8.3628 10.3965 10.3965 10.4076 10.4076 11.2834 11.2834 k = 0.2188 0.0846 0.0537 ( 2261 PWs) bands (ev): -28.4282 -28.4282 -12.8901 -12.8901 -11.4221 -11.4221 -10.7575 -10.7575 -9.9567 -9.9567 -9.7537 -9.7537 -0.9519 -0.9519 0.6491 0.6491 0.6617 0.6617 1.0189 1.0189 4.0712 4.0712 4.0855 4.0855 8.3141 8.3141 10.4921 10.4921 10.5030 10.5030 11.2754 11.2754 k = 0.2031 0.0785 0.0499 ( 2258 PWs) bands (ev): -28.4283 -28.4283 -12.8805 -12.8805 -11.4455 -11.4455 -10.7557 -10.7557 -9.9568 -9.9568 -9.7387 -9.7387 -0.9866 -0.9866 0.6647 0.6647 0.6778 0.6778 1.0623 1.0623 4.0252 4.0252 4.0386 4.0386 8.2677 8.2677 10.5866 10.5866 10.5973 10.5973 11.2665 11.2665 k = 0.1875 0.0725 0.0460 ( 2258 PWs) bands (ev): -28.4283 -28.4283 -12.8710 -12.8710 -11.4680 -11.4680 -10.7541 -10.7541 -9.9569 -9.9569 -9.7244 -9.7244 -1.0191 -1.0191 0.6800 0.6800 0.6936 0.6936 1.1032 1.1032 3.9808 3.9808 3.9933 3.9933 8.2238 8.2238 10.6786 10.6786 10.6892 10.6892 11.2570 11.2570 k = 0.1719 0.0664 0.0422 ( 2267 PWs) bands (ev): -28.4283 -28.4283 -12.8616 -12.8616 -11.4895 -11.4895 -10.7527 -10.7527 -9.9570 -9.9570 -9.7108 -9.7108 -1.0492 -1.0492 0.6950 0.6950 0.7090 0.7090 1.1415 1.1415 3.9384 3.9384 3.9501 3.9501 8.1825 8.1825 10.7665 10.7665 10.7770 10.7770 11.2473 11.2473 k = 0.1562 0.0604 0.0384 ( 2267 PWs) bands (ev): -28.4283 -28.4283 -12.8525 -12.8525 -11.5098 -11.5098 -10.7514 -10.7514 -9.9571 -9.9571 -9.6981 -9.6981 -1.0770 -1.0770 0.7095 0.7095 0.7240 0.7240 1.1771 1.1771 3.8984 3.8984 3.9093 3.9093 8.1441 8.1441 10.8486 10.8486 10.8590 10.8590 11.2378 11.2378 k = 0.1406 0.0544 0.0345 ( 2273 PWs) bands (ev): -28.4284 -28.4284 -12.8438 -12.8438 -11.5288 -11.5288 -10.7503 -10.7503 -9.9571 -9.9571 -9.6864 -9.6864 -1.1022 -1.1022 0.7232 0.7232 0.7381 0.7381 1.2097 1.2097 3.8611 3.8611 3.8713 3.8713 8.1089 8.1089 10.9230 10.9230 10.9331 10.9331 11.2287 11.2287 k = 0.1250 0.0483 0.0307 ( 2273 PWs) bands (ev): -28.4284 -28.4284 -12.8357 -12.8357 -11.5463 -11.5463 -10.7494 -10.7494 -9.9572 -9.9572 -9.6757 -9.6757 -1.1250 -1.1250 0.7361 0.7361 0.7515 0.7515 1.2394 1.2394 3.8268 3.8268 3.8363 3.8363 8.0768 8.0768 10.9880 10.9880 10.9976 10.9976 11.2203 11.2203 k = 0.1094 0.0423 0.0268 ( 2267 PWs) bands (ev): -28.4284 -28.4284 -12.8281 -12.8281 -11.5622 -11.5622 -10.7486 -10.7486 -9.9573 -9.9573 -9.6661 -9.6661 -1.1452 -1.1452 0.7480 0.7480 0.7637 0.7637 1.2659 1.2659 3.7957 3.7957 3.8046 3.8046 8.0482 8.0482 11.0424 11.0424 11.0509 11.0509 11.2128 11.2128 k = 0.0938 0.0362 0.0230 ( 2264 PWs) bands (ev): -28.4284 -28.4284 -12.8213 -12.8213 -11.5762 -11.5762 -10.7479 -10.7479 -9.9573 -9.9573 -9.6577 -9.6577 -1.1628 -1.1628 0.7587 0.7587 0.7748 0.7748 1.2892 1.2892 3.7682 3.7682 3.7766 3.7766 8.0232 8.0232 11.0857 11.0857 11.0925 11.0925 11.2066 11.2066 k = 0.0781 0.0302 0.0192 ( 2264 PWs) bands (ev): -28.4284 -28.4284 -12.8153 -12.8153 -11.5884 -11.5884 -10.7473 -10.7473 -9.9574 -9.9574 -9.6504 -9.6504 -1.1778 -1.1778 0.7681 0.7681 0.7844 0.7844 1.3090 1.3090 3.7445 3.7445 3.7524 3.7524 8.0018 8.0018 11.1188 11.1188 11.1230 11.1230 11.2020 11.2020 k = 0.0625 0.0242 0.0153 ( 2264 PWs) bands (ev): -28.4284 -28.4284 -12.8102 -12.8102 -11.5985 -11.5985 -10.7469 -10.7469 -9.9574 -9.9574 -9.6444 -9.6444 -1.1901 -1.1901 0.7759 0.7759 0.7925 0.7925 1.3254 1.3254 3.7248 3.7248 3.7323 3.7323 7.9841 7.9841 11.1429 11.1429 11.1433 11.1433 11.1997 11.1997 k = 0.0469 0.0181 0.0115 ( 2270 PWs) bands (ev): -28.4285 -28.4285 -12.8062 -12.8062 -11.6065 -11.6065 -10.7465 -10.7465 -9.9574 -9.9574 -9.6398 -9.6398 -1.1997 -1.1997 0.7821 0.7821 0.7990 0.7990 1.3382 1.3382 3.7093 3.7093 3.7165 3.7165 7.9703 7.9703 11.1550 11.1550 11.1596 11.1596 11.1998 11.1998 k = 0.0312 0.0121 0.0077 ( 2270 PWs) bands (ev): -28.4285 -28.4285 -12.8033 -12.8033 -11.6123 -11.6123 -10.7463 -10.7463 -9.9575 -9.9575 -9.6364 -9.6364 -1.2066 -1.2066 0.7867 0.7867 0.8037 0.8037 1.3473 1.3473 3.6982 3.6982 3.7051 3.7051 7.9604 7.9604 11.1605 11.1605 11.1705 11.1705 11.2015 11.2015 k = 0.0156 0.0060 0.0038 ( 2270 PWs) bands (ev): -28.4285 -28.4285 -12.8015 -12.8015 -11.6158 -11.6158 -10.7462 -10.7462 -9.9575 -9.9575 -9.6344 -9.6344 -1.2107 -1.2107 0.7894 0.7894 0.8065 0.8065 1.3528 1.3528 3.6914 3.6914 3.6982 3.6982 7.9544 7.9544 11.1626 11.1626 11.1765 11.1765 11.2033 11.2033 k = 0.0000 0.0000 0.0000 ( 2263 PWs) bands (ev): -28.4285 -28.4285 -12.8009 -12.8009 -11.6169 -11.6169 -10.7461 -10.7461 -9.9575 -9.9575 -9.6337 -9.6337 -1.2121 -1.2121 0.7904 0.7904 0.8075 0.8075 1.3547 1.3547 3.6892 3.6892 3.6959 3.6959 7.9525 7.9525 11.1631 11.1631 11.1785 11.1785 11.2040 11.2040 k = 0.0000 0.0000 0.0000 ( 2263 PWs) bands (ev): -28.4285 -28.4285 -12.8009 -12.8009 -11.6169 -11.6169 -10.7461 -10.7461 -9.9575 -9.9575 -9.6337 -9.6337 -1.2121 -1.2121 0.7904 0.7904 0.8075 0.8075 1.3547 1.3547 3.6892 3.6892 3.6959 3.6959 7.9525 7.9525 11.1631 11.1631 11.1785 11.1785 11.2040 11.2040 k = 0.0063-0.0069-0.0147 ( 2263 PWs) bands (ev): -28.4284 -28.4284 -12.8010 -12.8010 -11.6166 -11.6166 -10.7462 -10.7462 -9.9577 -9.9577 -9.6341 -9.6341 -1.2111 -1.2111 0.7895 0.7895 0.8066 0.8066 1.3537 1.3537 3.6900 3.6900 3.6967 3.6967 7.9552 7.9552 11.1600 11.1600 11.1760 11.1760 11.2016 11.2016 k = 0.0125-0.0138-0.0293 ( 2267 PWs) bands (ev): -28.4283 -28.4283 -12.8014 -12.8014 -11.6156 -11.6156 -10.7465 -10.7465 -9.9583 -9.9583 -9.6354 -9.6354 -1.2081 -1.2081 0.7868 0.7868 0.8044 0.8044 1.3505 1.3505 3.6923 3.6923 3.6993 3.6993 7.9636 7.9636 11.1474 11.1474 11.1679 11.1679 11.1990 11.1990 k = 0.0188-0.0207-0.0440 ( 2269 PWs) bands (ev): -28.4281 -28.4281 -12.8021 -12.8021 -11.6140 -11.6140 -10.7469 -10.7469 -9.9593 -9.9593 -9.6374 -9.6374 -1.2032 -1.2032 0.7819 0.7819 0.8011 0.8011 1.3452 1.3452 3.6958 3.6958 3.7041 3.7041 7.9774 7.9774 11.1234 11.1234 11.1502 11.1502 11.2036 11.2036 k = 0.0251-0.0276-0.0587 ( 2269 PWs) bands (ev): -28.4279 -28.4279 -12.8031 -12.8031 -11.6116 -11.6116 -10.7476 -10.7476 -9.9607 -9.9607 -9.6403 -9.6403 -1.1963 -1.1963 0.7742 0.7742 0.7973 0.7973 1.3380 1.3380 3.7001 3.7001 3.7111 3.7111 7.9967 7.9967 11.0893 11.0893 11.1244 11.1244 11.2150 11.2150 k = 0.0313-0.0345-0.0733 ( 2263 PWs) bands (ev): -28.4275 -28.4275 -12.8043 -12.8043 -11.6087 -11.6087 -10.7484 -10.7484 -9.9625 -9.9625 -9.6440 -9.6440 -1.1875 -1.1875 0.7637 0.7637 0.7933 0.7933 1.3288 1.3288 3.7053 3.7053 3.7204 3.7204 8.0213 8.0213 11.0473 11.0473 11.0928 11.0928 11.2312 11.2312 k = 0.0376-0.0413-0.0880 ( 2260 PWs) bands (ev): -28.4271 -28.4271 -12.8058 -12.8058 -11.6051 -11.6051 -10.7494 -10.7494 -9.9646 -9.9646 -9.6485 -9.6485 -1.1769 -1.1769 0.7505 0.7505 0.7890 0.7890 1.3179 1.3179 3.7113 3.7113 3.7318 3.7318 8.0512 8.0512 10.9991 10.9991 11.0567 11.0567 11.2517 11.2517 k = 0.0439-0.0482-0.1027 ( 2256 PWs) bands (ev): -28.4267 -28.4267 -12.8075 -12.8075 -11.6008 -11.6008 -10.7506 -10.7506 -9.9672 -9.9672 -9.6537 -9.6537 -1.1644 -1.1644 0.7348 0.7348 0.7843 0.7843 1.3053 1.3053 3.7182 3.7182 3.7448 3.7448 8.0862 8.0862 10.9466 10.9466 11.0169 11.0169 11.2761 11.2761 k = 0.0501-0.0551-0.1173 ( 2256 PWs) bands (ev): -28.4261 -28.4261 -12.8094 -12.8094 -11.5960 -11.5960 -10.7519 -10.7519 -9.9701 -9.9701 -9.6596 -9.6596 -1.1502 -1.1502 0.7168 0.7168 0.7790 0.7790 1.2913 1.2913 3.7260 3.7260 3.7595 3.7595 8.1261 8.1261 10.8912 10.8912 10.9741 10.9741 11.3044 11.3044 k = 0.0564-0.0620-0.1320 ( 2256 PWs) bands (ev): -28.4255 -28.4255 -12.8116 -12.8116 -11.5906 -11.5906 -10.7534 -10.7534 -9.9734 -9.9734 -9.6663 -9.6663 -1.1343 -1.1343 0.6968 0.6968 0.7732 0.7732 1.2759 1.2759 3.7346 3.7346 3.7756 3.7756 8.1708 8.1708 10.8342 10.8342 10.9291 10.9291 11.3362 11.3362 k = 0.0626-0.0689-0.1467 ( 2256 PWs) bands (ev): -28.4249 -28.4249 -12.8140 -12.8140 -11.5847 -11.5847 -10.7551 -10.7551 -9.9770 -9.9770 -9.6736 -9.6736 -1.1169 -1.1169 0.6750 0.6750 0.7668 0.7668 1.2594 1.2594 3.7440 3.7440 3.7929 3.7929 8.2200 8.2200 10.7764 10.7764 10.8823 10.8823 11.3717 11.3717 k = 0.0689-0.0758-0.1613 ( 2254 PWs) bands (ev): -28.4242 -28.4242 -12.8165 -12.8165 -11.5782 -11.5782 -10.7568 -10.7568 -9.9810 -9.9810 -9.6815 -9.6815 -1.0978 -1.0978 0.6515 0.6515 0.7597 0.7597 1.2420 1.2420 3.7542 3.7542 3.8112 3.8112 8.2737 8.2737 10.7187 10.7187 10.8341 10.8341 11.4107 11.4107 k = 0.0752-0.0827-0.1760 ( 2254 PWs) bands (ev): -28.4234 -28.4234 -12.8193 -12.8193 -11.5713 -11.5713 -10.7587 -10.7587 -9.9853 -9.9853 -9.6899 -9.6899 -1.0774 -1.0774 0.6266 0.6266 0.7520 0.7520 1.2237 1.2237 3.7650 3.7650 3.8304 3.8304 8.3314 8.3314 10.6618 10.6618 10.7849 10.7849 11.4530 11.4530 k = 0.0814-0.0896-0.1907 ( 2254 PWs) bands (ev): -28.4226 -28.4226 -12.8222 -12.8222 -11.5638 -11.5638 -10.7607 -10.7607 -9.9899 -9.9899 -9.6989 -9.6989 -1.0557 -1.0557 0.6004 0.6004 0.7437 0.7437 1.2049 1.2049 3.7764 3.7764 3.8502 3.8502 8.3931 8.3931 10.6061 10.6061 10.7352 10.7352 11.4985 11.4985 k = 0.0877-0.0965-0.2053 ( 2252 PWs) bands (ev): -28.4217 -28.4217 -12.8253 -12.8253 -11.5560 -11.5560 -10.7629 -10.7629 -9.9949 -9.9949 -9.7084 -9.7084 -1.0327 -1.0327 0.5731 0.5731 0.7349 0.7349 1.1856 1.1856 3.7884 3.7884 3.8705 3.8705 8.4585 8.4585 10.5521 10.5521 10.6852 10.6852 11.5472 11.5472 k = 0.0940-0.1034-0.2200 ( 2252 PWs) bands (ev): -28.4208 -28.4208 -12.8285 -12.8285 -11.5478 -11.5478 -10.7651 -10.7651 -10.0002 -10.0002 -9.7182 -9.7182 -1.0086 -1.0086 0.5449 0.5449 0.7254 0.7254 1.1660 1.1660 3.8008 3.8008 3.8910 3.8910 8.5274 8.5274 10.5002 10.5002 10.6352 10.6352 11.5989 11.5989 k = 0.1002-0.1103-0.2347 ( 2252 PWs) bands (ev): -28.4198 -28.4198 -12.8318 -12.8318 -11.5392 -11.5392 -10.7674 -10.7674 -10.0057 -10.0057 -9.7284 -9.7284 -0.9836 -0.9836 0.5161 0.5161 0.7153 0.7153 1.1462 1.1462 3.8136 3.8136 3.9117 3.9117 8.5994 8.5994 10.4506 10.4506 10.5855 10.5855 11.6533 11.6533 k = 0.1065-0.1172-0.2493 ( 2254 PWs) bands (ev): -28.4188 -28.4188 -12.8351 -12.8351 -11.5304 -11.5304 -10.7698 -10.7698 -10.0116 -10.0116 -9.7389 -9.7389 -0.9576 -0.9576 0.4868 0.4868 0.7047 0.7047 1.1264 1.1264 3.8266 3.8266 3.9323 3.9323 8.6743 8.6743 10.4036 10.4036 10.5363 10.5363 11.7102 11.7102 k = 0.1128-0.1240-0.2640 ( 2254 PWs) bands (ev): -28.4178 -28.4178 -12.8386 -12.8386 -11.5213 -11.5213 -10.7722 -10.7722 -10.0177 -10.0177 -9.7496 -9.7496 -0.9308 -0.9308 0.4571 0.4571 0.6935 0.6935 1.1068 1.1068 3.8399 3.8399 3.9528 3.9528 8.7519 8.7519 10.3594 10.3594 10.4879 10.4879 11.7693 11.7693 k = 0.1190-0.1309-0.2787 ( 2266 PWs) bands (ev): -28.4168 -28.4168 -12.8420 -12.8420 -11.5120 -11.5120 -10.7747 -10.7747 -10.0241 -10.0241 -9.7604 -9.7604 -0.9034 -0.9034 0.4273 0.4273 0.6819 0.6819 1.0873 1.0873 3.8531 3.8531 3.9730 3.9730 8.8318 8.8318 10.3180 10.3180 10.4406 10.4406 11.8184 11.8184 k = 0.1253-0.1378-0.2933 ( 2266 PWs) bands (ev): -28.4157 -28.4157 -12.8455 -12.8455 -11.5026 -11.5026 -10.7773 -10.7773 -10.0307 -10.0307 -9.7713 -9.7713 -0.8754 -0.8754 0.3976 0.3976 0.6697 0.6697 1.0681 1.0681 3.8664 3.8664 3.9928 3.9928 8.9138 8.9138 10.2796 10.2796 10.3946 10.3946 11.8059 11.8059 k = 0.1316-0.1447-0.3080 ( 2266 PWs) bands (ev): -28.4146 -28.4146 -12.8489 -12.8489 -11.4932 -11.4932 -10.7798 -10.7798 -10.0376 -10.0376 -9.7822 -9.7822 -0.8470 -0.8470 0.3680 0.3680 0.6572 0.6572 1.0493 1.0493 3.8796 3.8796 4.0122 4.0122 8.9976 8.9976 10.2444 10.2444 10.3502 10.3502 11.7910 11.7910 k = 0.1378-0.1516-0.3227 ( 2270 PWs) bands (ev): -28.4135 -28.4135 -12.8523 -12.8523 -11.4837 -11.4837 -10.7824 -10.7824 -10.0447 -10.0447 -9.7930 -9.7930 -0.8183 -0.8183 0.3387 0.3387 0.6443 0.6443 1.0309 1.0309 3.8926 3.8926 4.0310 4.0310 9.0826 9.0826 10.2122 10.2122 10.3077 10.3077 11.7753 11.7753 k = 0.1441-0.1585-0.3373 ( 2272 PWs) bands (ev): -28.4124 -28.4124 -12.8556 -12.8556 -11.4744 -11.4744 -10.7850 -10.7850 -10.0519 -10.0519 -9.8036 -9.8036 -0.7894 -0.7894 0.3100 0.3100 0.6312 0.6312 1.0131 1.0131 3.9052 3.9052 4.0491 4.0491 9.1685 9.1685 10.1833 10.1833 10.2675 10.2675 11.7590 11.7590 k = 0.1503-0.1654-0.3520 ( 2270 PWs) bands (ev): -28.4113 -28.4113 -12.8588 -12.8588 -11.4652 -11.4652 -10.7876 -10.7876 -10.0594 -10.0594 -9.8141 -9.8141 -0.7604 -0.7604 0.2818 0.2818 0.6178 0.6178 0.9957 0.9957 3.9174 3.9174 4.0666 4.0666 9.2548 9.2548 10.1576 10.1576 10.2301 10.2301 11.7423 11.7423 k = 0.1566-0.1723-0.3667 ( 2270 PWs) bands (ev): -28.4102 -28.4102 -12.8619 -12.8619 -11.4562 -11.4562 -10.7901 -10.7901 -10.0669 -10.0669 -9.8242 -9.8242 -0.7313 -0.7313 0.2544 0.2544 0.6042 0.6042 0.9790 0.9790 3.9291 3.9291 4.0832 4.0832 9.3406 9.3406 10.1351 10.1351 10.1960 10.1960 11.7251 11.7251 k = 0.1629-0.1792-0.3813 ( 2276 PWs) bands (ev): -28.4090 -28.4090 -12.8648 -12.8648 -11.4475 -11.4475 -10.7927 -10.7927 -10.0746 -10.0746 -9.8340 -9.8340 -0.7025 -0.7025 0.2278 0.2278 0.5905 0.5905 0.9627 0.9627 3.9401 3.9401 4.0991 4.0991 9.4252 9.4252 10.1158 10.1158 10.1661 10.1661 11.7076 11.7076 k = 0.1691-0.1861-0.3960 ( 2276 PWs) bands (ev): -28.4079 -28.4079 -12.8676 -12.8676 -11.4392 -11.4392 -10.7952 -10.7952 -10.0822 -10.0822 -9.8434 -9.8434 -0.6738 -0.6738 0.2021 0.2021 0.5768 0.5768 0.9472 0.9472 3.9505 3.9505 4.1141 4.1141 9.5069 9.5069 10.0998 10.0998 10.1417 10.1417 11.6898 11.6898 k = 0.1754-0.1930-0.4107 ( 2274 PWs) bands (ev): -28.4069 -28.4069 -12.8701 -12.8701 -11.4314 -11.4314 -10.7977 -10.7977 -10.0899 -10.0899 -9.8524 -9.8524 -0.6454 -0.6454 0.1775 0.1775 0.5630 0.5630 0.9323 0.9323 3.9600 3.9600 4.1283 4.1283 9.5836 9.5836 10.0870 10.0870 10.1247 10.1247 11.6719 11.6719 k = 0.1817-0.1999-0.4253 ( 2270 PWs) bands (ev): -28.4058 -28.4058 -12.8724 -12.8724 -11.4241 -11.4241 -10.8001 -10.8001 -10.0975 -10.0975 -9.8609 -9.8609 -0.6174 -0.6174 0.1539 0.1539 0.5493 0.5493 0.9181 0.9181 3.9685 3.9685 4.1416 4.1416 9.6521 9.6521 10.0775 10.0775 10.1181 10.1181 11.6538 11.6538 k = 0.1879-0.2067-0.4400 ( 2270 PWs) bands (ev): -28.4047 -28.4047 -12.8745 -12.8745 -11.4175 -11.4175 -10.8025 -10.8025 -10.1050 -10.1050 -9.8688 -9.8688 -0.5899 -0.5899 0.1315 0.1315 0.5358 0.5358 0.9046 0.9046 3.9760 3.9760 4.1540 4.1540 9.7081 9.7081 10.0711 10.0711 10.1261 10.1261 11.6358 11.6358 k = 0.1942-0.2136-0.4547 ( 2264 PWs) bands (ev): -28.4037 -28.4037 -12.8763 -12.8763 -11.4115 -11.4115 -10.8048 -10.8048 -10.1123 -10.1123 -9.8761 -9.8761 -0.5628 -0.5628 0.1104 0.1104 0.5223 0.5223 0.8917 0.8917 3.9824 3.9824 4.1655 4.1655 9.7480 9.7480 10.0677 10.0677 10.1524 10.1524 11.6178 11.6178 k = 0.2005-0.2205-0.4693 ( 2266 PWs) bands (ev): -28.4027 -28.4027 -12.8778 -12.8778 -11.4064 -11.4064 -10.8071 -10.8071 -10.1193 -10.1193 -9.8829 -9.8829 -0.5364 -0.5364 0.0905 0.0905 0.5090 0.5090 0.8796 0.8796 3.9877 3.9877 4.1761 4.1761 9.7714 9.7714 10.0671 10.0671 10.1968 10.1968 11.6000 11.6000 k = 0.2067-0.2274-0.4840 ( 2264 PWs) bands (ev): -28.4018 -28.4018 -12.8791 -12.8791 -11.4021 -11.4021 -10.8093 -10.8093 -10.1260 -10.1260 -9.8891 -9.8891 -0.5107 -0.5107 0.0718 0.0718 0.4960 0.4960 0.8683 0.8683 3.9916 3.9916 4.1857 4.1857 9.7819 9.7819 10.0693 10.0693 10.2553 10.2553 11.5824 11.5824 k = 0.2130-0.2343-0.4987 ( 2262 PWs) bands (ev): -28.4008 -28.4008 -12.8800 -12.8800 -11.3987 -11.3987 -10.8114 -10.8114 -10.1323 -10.1323 -9.8946 -9.8946 -0.4857 -0.4857 0.0545 0.0545 0.4831 0.4831 0.8577 0.8577 3.9943 3.9943 4.1945 4.1945 9.7844 9.7844 10.0744 10.0744 10.3226 10.3226 11.5652 11.5652 k = 0.2193-0.2412-0.5133 ( 2262 PWs) bands (ev): -28.3999 -28.3999 -12.8805 -12.8805 -11.3963 -11.3963 -10.8135 -10.8135 -10.1381 -10.1381 -9.8994 -9.8994 -0.4615 -0.4615 0.0386 0.0386 0.4705 0.4705 0.8479 0.8479 3.9956 3.9956 4.2024 4.2024 9.7828 9.7828 10.0823 10.0823 10.3943 10.3943 11.5485 11.5485 k = 0.2255-0.2481-0.5280 ( 2266 PWs) bands (ev): -28.3991 -28.3991 -12.8807 -12.8807 -11.3949 -11.3949 -10.8156 -10.8156 -10.1435 -10.1435 -9.9036 -9.9036 -0.4381 -0.4381 0.0240 0.0240 0.4582 0.4582 0.8390 0.8390 3.9955 3.9955 4.2094 4.2094 9.7798 9.7798 10.0928 10.0928 10.4671 10.4671 11.5322 11.5322 k = 0.2318-0.2550-0.5427 ( 2268 PWs) bands (ev): -28.3983 -28.3983 -12.8806 -12.8806 -11.3945 -11.3945 -10.8176 -10.8176 -10.1484 -10.1484 -9.9070 -9.9070 -0.4157 -0.4157 0.0109 0.0109 0.4461 0.4461 0.8309 0.8309 3.9938 3.9938 4.2155 4.2155 9.7769 9.7769 10.1060 10.1060 10.5388 10.5388 11.5166 11.5166 k = 0.2380-0.2619-0.5573 ( 2268 PWs) bands (ev): -28.3975 -28.3975 -12.8801 -12.8801 -11.3952 -11.3952 -10.8196 -10.8196 -10.1527 -10.1527 -9.9097 -9.9097 -0.3942 -0.3942 -0.0008 -0.0008 0.4342 0.4342 0.8237 0.8237 3.9908 3.9908 4.2208 4.2208 9.7752 9.7752 10.1217 10.1217 10.6077 10.6077 11.5017 11.5017 k = 0.2443-0.2688-0.5720 ( 2268 PWs) bands (ev): -28.3968 -28.3968 -12.8792 -12.8792 -11.3970 -11.3970 -10.8215 -10.8215 -10.1564 -10.1564 -9.9117 -9.9117 -0.3739 -0.3739 -0.0109 -0.0109 0.4226 0.4226 0.8174 0.8174 3.9862 3.9862 4.2252 4.2252 9.7751 9.7751 10.1398 10.1398 10.6721 10.6721 11.4877 11.4877 k = 0.2506-0.2757-0.5867 ( 2272 PWs) bands (ev): -28.3962 -28.3962 -12.8779 -12.8779 -11.3999 -11.3999 -10.8234 -10.8234 -10.1596 -10.1596 -9.9129 -9.9129 -0.3549 -0.3549 -0.0193 -0.0193 0.4112 0.4112 0.8121 0.8121 3.9801 3.9801 4.2288 4.2288 9.7772 9.7772 10.1603 10.1603 10.7307 10.7307 11.4746 11.4746 k = 0.2568-0.2826-0.6013 ( 2274 PWs) bands (ev): -28.3956 -28.3956 -12.8763 -12.8763 -11.4039 -11.4039 -10.8253 -10.8253 -10.1622 -10.1622 -9.9133 -9.9133 -0.3373 -0.3373 -0.0259 -0.0259 0.4001 0.4001 0.8077 0.8077 3.9725 3.9725 4.2315 4.2315 9.7818 9.7818 10.1831 10.1831 10.7822 10.7822 11.4625 11.4625 k = 0.2631-0.2894-0.6160 ( 2278 PWs) bands (ev): -28.3950 -28.3950 -12.8743 -12.8743 -11.4089 -11.4089 -10.8272 -10.8272 -10.1643 -10.1643 -9.9128 -9.9128 -0.3215 -0.3215 -0.0304 -0.0304 0.3893 0.3893 0.8043 0.8043 3.9635 3.9635 4.2333 4.2333 9.7889 9.7889 10.2080 10.2080 10.8253 10.8253 11.4517 11.4517 k = 0.2694-0.2963-0.6307 ( 2278 PWs) bands (ev): -28.3945 -28.3945 -12.8719 -12.8719 -11.4149 -11.4149 -10.8291 -10.8291 -10.1659 -10.1659 -9.9116 -9.9116 -0.3077 -0.3077 -0.0326 -0.0326 0.3787 0.3787 0.8020 0.8020 3.9530 3.9530 4.2344 4.2344 9.7988 9.7988 10.2350 10.2350 10.8589 10.8589 11.4420 11.4420 k = 0.2756-0.3032-0.6453 ( 2278 PWs) bands (ev): -28.3940 -28.3940 -12.8692 -12.8692 -11.4219 -11.4219 -10.8310 -10.8310 -10.1670 -10.1670 -9.9095 -9.9095 -0.2962 -0.2962 -0.0323 -0.0323 0.3683 0.3683 0.8006 0.8006 3.9412 3.9412 4.2347 4.2347 9.8115 9.8115 10.2639 10.2639 10.8820 10.8820 11.4337 11.4337 k = 0.2819-0.3101-0.6600 ( 2280 PWs) bands (ev): -28.3936 -28.3936 -12.8662 -12.8662 -11.4298 -11.4298 -10.8329 -10.8329 -10.1678 -10.1678 -9.9066 -9.9066 -0.2874 -0.2874 -0.0290 -0.0290 0.3581 0.3581 0.8003 0.8003 3.9280 3.9280 4.2341 4.2341 9.8270 9.8270 10.2947 10.2947 10.8941 10.8941 11.4270 11.4270 k = 0.2882-0.3170-0.6747 ( 2280 PWs) bands (ev): -28.3933 -28.3933 -12.8627 -12.8627 -11.4385 -11.4385 -10.8348 -10.8348 -10.1682 -10.1682 -9.9029 -9.9029 -0.2814 -0.2814 -0.0227 -0.0227 0.3481 0.3481 0.8010 0.8010 3.9136 3.9136 4.2328 4.2328 9.8454 9.8454 10.3270 10.3270 10.8948 10.8948 11.4218 11.4218 k = 0.2944-0.3239-0.6893 ( 2280 PWs) bands (ev): -28.3930 -28.3930 -12.8590 -12.8590 -11.4480 -11.4480 -10.8367 -10.8367 -10.1683 -10.1683 -9.8983 -9.8983 -0.2783 -0.2783 -0.0134 -0.0134 0.3384 0.3384 0.8027 0.8027 3.8980 3.8980 4.2307 4.2307 9.8666 9.8666 10.3609 10.3609 10.8844 10.8844 11.4184 11.4184 k = 0.3007-0.3308-0.7040 ( 2284 PWs) bands (ev): -28.3927 -28.3927 -12.8550 -12.8550 -11.4582 -11.4582 -10.8387 -10.8387 -10.1681 -10.1681 -9.8929 -9.8929 -0.2781 -0.2781 -0.0010 -0.0010 0.3288 0.3288 0.8055 0.8055 3.8812 3.8812 4.2278 4.2278 9.8905 9.8905 10.3962 10.3962 10.8635 10.8635 11.4168 11.4168 k = 0.3070-0.3377-0.7187 ( 2284 PWs) bands (ev): -28.3925 -28.3925 -12.8507 -12.8507 -11.4691 -11.4691 -10.8406 -10.8406 -10.1677 -10.1677 -9.8868 -9.8868 -0.2804 -0.2804 0.0140 0.0140 0.3195 0.3195 0.8092 0.8092 3.8635 3.8635 4.2242 4.2242 9.9171 9.9171 10.4326 10.4326 10.8329 10.8329 11.4173 11.4173 k = 0.3132-0.3446-0.7333 ( 2280 PWs) bands (ev): -28.3924 -28.3924 -12.8461 -12.8461 -11.4804 -11.4804 -10.8425 -10.8425 -10.1672 -10.1672 -9.8799 -9.8799 -0.2852 -0.2852 0.0315 0.0315 0.3104 0.3104 0.8139 0.8139 3.8449 3.8449 4.2198 4.2198 9.9463 9.9463 10.4699 10.4699 10.7938 10.7938 11.4201 11.4201 k = 0.3195-0.3515-0.7480 ( 2278 PWs) bands (ev): -28.3922 -28.3922 -12.8413 -12.8413 -11.4923 -11.4923 -10.8444 -10.8444 -10.1666 -10.1666 -9.8723 -9.8723 -0.2919 -0.2919 0.0510 0.0510 0.3015 0.3015 0.8196 0.8196 3.8255 3.8255 4.2147 4.2147 9.9778 9.9778 10.5079 10.5079 10.7475 10.7475 11.4252 11.4252 k = 0.3258-0.3584-0.7627 ( 2280 PWs) bands (ev): -28.3922 -28.3922 -12.8363 -12.8363 -11.5045 -11.5045 -10.8463 -10.8463 -10.1658 -10.1658 -9.8641 -9.8641 -0.3004 -0.3004 0.0723 0.0723 0.2928 0.2928 0.8262 0.8262 3.8055 3.8055 4.2089 4.2089 10.0114 10.0114 10.5462 10.5462 10.6952 10.6952 11.4330 11.4330 k = 0.3320-0.3653-0.7773 ( 2282 PWs) bands (ev): -28.3921 -28.3921 -12.8310 -12.8310 -11.5170 -11.5170 -10.8483 -10.8483 -10.1650 -10.1650 -9.8553 -9.8553 -0.3104 -0.3104 0.0951 0.0951 0.2843 0.2843 0.8336 0.8336 3.7848 3.7848 4.2024 4.2024 10.0467 10.0467 10.5843 10.5843 10.6390 10.6390 11.4436 11.4436 k = 0.3383-0.3721-0.7920 ( 2282 PWs) bands (ev): -28.3921 -28.3921 -12.8257 -12.8257 -11.5297 -11.5297 -10.8501 -10.8501 -10.1641 -10.1641 -9.8460 -9.8460 -0.3217 -0.3217 0.1191 0.1191 0.2761 0.2761 0.8418 0.8418 3.7637 3.7637 4.1952 4.1952 10.0830 10.0830 10.5775 10.5775 10.6245 10.6245 11.4574 11.4574 k = 0.3445-0.3790-0.8067 ( 2282 PWs) bands (ev): -28.3922 -28.3922 -12.8202 -12.8202 -11.5426 -11.5426 -10.8520 -10.8520 -10.1631 -10.1631 -9.8363 -9.8363 -0.3341 -0.3341 0.1441 0.1441 0.2682 0.2682 0.8508 0.8508 3.7423 3.7423 4.1874 4.1874 10.1190 10.1190 10.5178 10.5178 10.6618 10.6618 11.4745 11.4745 k = 0.3508-0.3859-0.8213 ( 2284 PWs) bands (ev): -28.3923 -28.3923 -12.8145 -12.8145 -11.5555 -11.5555 -10.8538 -10.8538 -10.1622 -10.1622 -9.8262 -9.8262 -0.3474 -0.3474 0.1699 0.1699 0.2607 0.2607 0.8605 0.8605 3.7207 3.7207 4.1791 4.1791 10.1516 10.1516 10.4606 10.4606 10.6986 10.6986 11.4952 11.4952 k = 0.6492-0.1926-0.6986 ( 2284 PWs) bands (ev): -28.3923 -28.3923 -12.8145 -12.8145 -11.5555 -11.5555 -10.8538 -10.8538 -10.1622 -10.1622 -9.8262 -9.8262 -0.3474 -0.3474 0.1699 0.1699 0.2607 0.2607 0.8605 0.8605 3.7207 3.7207 4.1791 4.1791 10.1516 10.1516 10.4606 10.4606 10.6986 10.6986 11.4952 11.4952 k = 0.6430-0.1766-0.6986 ( 2284 PWs) bands (ev): -28.3924 -28.3924 -12.8089 -12.8089 -11.5683 -11.5683 -10.8556 -10.8556 -10.1612 -10.1612 -9.8160 -9.8160 -0.3614 -0.3614 0.1960 0.1960 0.2537 0.2537 0.8707 0.8707 3.6992 3.6992 4.1702 4.1702 10.1737 10.1737 10.4144 10.4144 10.7340 10.7340 11.5197 11.5197 k = 0.6368-0.1605-0.6986 ( 2286 PWs) bands (ev): -28.3925 -28.3925 -12.8032 -12.8032 -11.5811 -11.5811 -10.8574 -10.8574 -10.1601 -10.1601 -9.8056 -9.8056 -0.3761 -0.3761 0.2212 0.2212 0.2482 0.2482 0.8815 0.8815 3.6777 3.6777 4.1609 4.1609 10.1723 10.1723 10.3926 10.3926 10.7679 10.7679 11.5483 11.5483 k = 0.6305-0.1444-0.6986 ( 2288 PWs) bands (ev): -28.3926 -28.3926 -12.7975 -12.7975 -11.5937 -11.5937 -10.8590 -10.8590 -10.1590 -10.1590 -9.7951 -9.7951 -0.3912 -0.3912 0.2341 0.2341 0.2557 0.2557 0.8927 0.8927 3.6563 3.6563 4.1511 4.1511 10.1399 10.1399 10.4030 10.4030 10.8000 10.8000 11.5811 11.5811 k = 0.6243-0.1283-0.6986 ( 2288 PWs) bands (ev): -28.3928 -28.3928 -12.7919 -12.7919 -11.6062 -11.6062 -10.8607 -10.8607 -10.1580 -10.1580 -9.7845 -9.7845 -0.4068 -0.4068 0.2301 0.2301 0.2807 0.2807 0.9044 0.9044 3.6353 3.6353 4.1410 4.1410 10.0872 10.0872 10.4354 10.4354 10.8301 10.8301 11.6183 11.6183 k = 0.6181-0.1122-0.6986 ( 2292 PWs) bands (ev): -28.3930 -28.3930 -12.7862 -12.7862 -11.6183 -11.6183 -10.8623 -10.8623 -10.1568 -10.1568 -9.7740 -9.7740 -0.4226 -0.4226 0.2243 0.2243 0.3077 0.3077 0.9163 0.9163 3.6145 3.6145 4.1305 4.1305 10.0256 10.0256 10.4786 10.4786 10.8579 10.8579 11.6599 11.6599 k = 0.6119-0.0962-0.6986 ( 2286 PWs) bands (ev): -28.3932 -28.3932 -12.7807 -12.7807 -11.6302 -11.6302 -10.8638 -10.8638 -10.1557 -10.1557 -9.7636 -9.7636 -0.4386 -0.4386 0.2185 0.2185 0.3350 0.3350 0.9285 0.9285 3.5943 3.5943 4.1198 4.1198 9.9608 9.9608 10.5273 10.5273 10.8835 10.8835 11.7058 11.7058 k = 0.6057-0.0801-0.6986 ( 2286 PWs) bands (ev): -28.3934 -28.3934 -12.7753 -12.7753 -11.6417 -11.6417 -10.8653 -10.8653 -10.1546 -10.1546 -9.7534 -9.7534 -0.4546 -0.4546 0.2128 0.2128 0.3622 0.3622 0.9408 0.9408 3.5746 3.5746 4.1089 4.1089 9.8953 9.8953 10.5790 10.5790 10.9068 10.9068 11.7560 11.7560 k = 0.5995-0.0640-0.6986 ( 2286 PWs) bands (ev): -28.3936 -28.3936 -12.7700 -12.7700 -11.6528 -11.6528 -10.8667 -10.8667 -10.1534 -10.1534 -9.7434 -9.7434 -0.4705 -0.4705 0.2074 0.2074 0.3890 0.3890 0.9532 0.9532 3.5555 3.5555 4.0980 4.0980 9.8304 9.8304 10.6328 10.6328 10.9278 10.9278 11.8101 11.8101 k = 0.5932-0.0479-0.6986 ( 2286 PWs) bands (ev): -28.3939 -28.3939 -12.7649 -12.7649 -11.6635 -11.6635 -10.8680 -10.8680 -10.1523 -10.1523 -9.7338 -9.7338 -0.4861 -0.4861 0.2023 0.2023 0.4152 0.4152 0.9655 0.9655 3.5372 3.5372 4.0870 4.0870 9.7670 9.7670 10.6877 10.6877 10.9468 10.9468 11.8680 11.8680 k = 0.5870-0.0318-0.6986 ( 2290 PWs) bands (ev): -28.3941 -28.3941 -12.7599 -12.7599 -11.6736 -11.6736 -10.8692 -10.8692 -10.1511 -10.1511 -9.7244 -9.7244 -0.5015 -0.5015 0.1974 0.1974 0.4408 0.4408 0.9776 0.9776 3.5197 3.5197 4.0762 4.0762 9.7057 9.7057 10.7432 10.7432 10.9638 10.9638 11.9294 11.9294 k = 0.5808-0.0158-0.6986 ( 2290 PWs) bands (ev): -28.3943 -28.3943 -12.7552 -12.7552 -11.6833 -11.6833 -10.8704 -10.8704 -10.1500 -10.1500 -9.7156 -9.7156 -0.5163 -0.5163 0.1929 0.1929 0.4654 0.4654 0.9894 0.9894 3.5031 3.5031 4.0656 4.0656 9.6469 9.6469 10.7988 10.7988 10.9790 10.9790 11.9936 11.9936 k = 0.5746 0.0003-0.6986 ( 2290 PWs) bands (ev): -28.3946 -28.3946 -12.7508 -12.7508 -11.6923 -11.6923 -10.8715 -10.8715 -10.1489 -10.1489 -9.7071 -9.7071 -0.5306 -0.5306 0.1887 0.1887 0.4890 0.4890 1.0009 1.0009 3.4874 3.4874 4.0552 4.0552 9.5910 9.5910 10.8541 10.8541 10.9926 10.9926 12.0585 12.0585 k = 0.5684 0.0164-0.6986 ( 2286 PWs) bands (ev): -28.3948 -28.3948 -12.7466 -12.7466 -11.7008 -11.7008 -10.8725 -10.8725 -10.1478 -10.1478 -9.6992 -9.6992 -0.5442 -0.5442 0.1848 0.1848 0.5115 0.5115 1.0120 1.0120 3.4728 3.4728 4.0453 4.0453 9.5384 9.5384 10.9085 10.9085 11.0048 11.0048 12.0757 12.0757 k = 0.5622 0.0325-0.6986 ( 2286 PWs) bands (ev): -28.3950 -28.3950 -12.7427 -12.7427 -11.7086 -11.7086 -10.8735 -10.8735 -10.1468 -10.1468 -9.6918 -9.6918 -0.5571 -0.5571 0.1813 0.1813 0.5325 0.5325 1.0225 1.0225 3.4593 3.4593 4.0358 4.0358 9.4894 9.4894 10.9609 10.9609 11.0165 11.0165 12.0605 12.0605 k = 0.5559 0.0486-0.6986 ( 2282 PWs) bands (ev): -28.3952 -28.3952 -12.7391 -12.7391 -11.7157 -11.7157 -10.8743 -10.8743 -10.1458 -10.1458 -9.6851 -9.6851 -0.5690 -0.5690 0.1780 0.1780 0.5521 0.5521 1.0323 1.0323 3.4469 3.4469 4.0268 4.0268 9.4442 9.4442 11.0064 11.0064 11.0319 11.0319 12.0440 12.0440 k = 0.5497 0.0646-0.6986 ( 2286 PWs) bands (ev): -28.3954 -28.3954 -12.7358 -12.7358 -11.7222 -11.7222 -10.8751 -10.8751 -10.1449 -10.1449 -9.6789 -9.6789 -0.5799 -0.5799 0.1751 0.1751 0.5700 0.5700 1.0413 1.0413 3.4357 3.4357 4.0185 4.0185 9.4031 9.4031 11.0266 11.0266 11.0692 11.0692 12.0274 12.0274 k = 0.5435 0.0807-0.6986 ( 2286 PWs) bands (ev): -28.3955 -28.3955 -12.7329 -12.7329 -11.7279 -11.7279 -10.8758 -10.8758 -10.1441 -10.1441 -9.6734 -9.6734 -0.5898 -0.5898 0.1726 0.1726 0.5862 0.5862 1.0495 1.0495 3.4257 3.4257 4.0110 4.0110 9.3663 9.3663 11.0352 11.0352 11.1140 11.1140 12.0111 12.0111 k = 0.5373 0.0968-0.6986 ( 2288 PWs) bands (ev): -28.3957 -28.3957 -12.7303 -12.7303 -11.7330 -11.7330 -10.8763 -10.8763 -10.1433 -10.1433 -9.6686 -9.6686 -0.5985 -0.5985 0.1704 0.1704 0.6005 0.6005 1.0569 1.0569 3.4170 3.4170 4.0042 4.0042 9.3340 9.3340 11.0415 11.0415 11.1566 11.1566 11.9955 11.9955 k = 0.5311 0.1129-0.6986 ( 2282 PWs) bands (ev): -28.3958 -28.3958 -12.7281 -12.7281 -11.7373 -11.7373 -10.8768 -10.8768 -10.1427 -10.1427 -9.6645 -9.6645 -0.6060 -0.6060 0.1685 0.1685 0.6128 0.6128 1.0632 1.0632 3.4096 3.4096 3.9984 3.9984 9.3064 9.3064 11.0465 11.0465 11.1951 11.1951 11.9811 11.9811 k = 0.5249 0.1290-0.6986 ( 2282 PWs) bands (ev): -28.3959 -28.3959 -12.7263 -12.7263 -11.7408 -11.7408 -10.8773 -10.8773 -10.1422 -10.1422 -9.6611 -9.6611 -0.6123 -0.6123 0.1670 0.1670 0.6229 0.6229 1.0684 1.0684 3.4035 3.4035 3.9935 3.9935 9.2836 9.2836 11.0505 11.0505 11.2285 11.2285 11.9682 11.9682 k = 0.5186 0.1450-0.6986 ( 2280 PWs) bands (ev): -28.3960 -28.3960 -12.7249 -12.7249 -11.7435 -11.7435 -10.8776 -10.8776 -10.1417 -10.1417 -9.6584 -9.6584 -0.6172 -0.6172 0.1658 0.1658 0.6309 0.6309 1.0726 1.0726 3.3987 3.3987 3.9896 3.9896 9.2658 9.2658 11.0534 11.0534 11.2559 11.2559 11.9574 11.9574 k = 0.5124 0.1611-0.6986 ( 2284 PWs) bands (ev): -28.3960 -28.3960 -12.7239 -12.7239 -11.7455 -11.7455 -10.8778 -10.8778 -10.1414 -10.1414 -9.6565 -9.6565 -0.6207 -0.6207 0.1649 0.1649 0.6367 0.6367 1.0756 1.0756 3.3952 3.3952 3.9868 3.9868 9.2530 9.2530 11.0555 11.0555 11.2762 11.2762 11.9492 11.9492 k = 0.5062 0.1772-0.6986 ( 2282 PWs) bands (ev): -28.3961 -28.3961 -12.7233 -12.7233 -11.7467 -11.7467 -10.8779 -10.8779 -10.1412 -10.1412 -9.6554 -9.6554 -0.6228 -0.6228 0.1644 0.1644 0.6402 0.6402 1.0774 1.0774 3.3932 3.3932 3.9852 3.9852 9.2453 9.2453 11.0568 11.0568 11.2888 11.2888 11.9440 11.9440 k = 0.5000 0.1933-0.6986 ( 2286 PWs) bands (ev): -28.3961 -28.3961 -12.7231 -12.7231 -11.7471 -11.7471 -10.8780 -10.8780 -10.1412 -10.1412 -9.6550 -9.6550 -0.6235 -0.6235 0.1642 0.1642 0.6413 0.6413 1.0780 1.0780 3.3925 3.3925 3.9846 3.9846 9.2427 9.2427 11.0572 11.0572 11.2930 11.2930 11.9422 11.9422 k = 0.5000 0.1933-0.6986 ( 2286 PWs) bands (ev): -28.3961 -28.3961 -12.7231 -12.7231 -11.7471 -11.7471 -10.8780 -10.8780 -10.1412 -10.1412 -9.6550 -9.6550 -0.6235 -0.6235 0.1642 0.1642 0.6413 0.6413 1.0780 1.0780 3.3925 3.3925 3.9846 3.9846 9.2427 9.2427 11.0572 11.0572 11.2930 11.2930 11.9422 11.9422 k = 0.5124 0.1981-0.6884 ( 2282 PWs) bands (ev): -28.3961 -28.3961 -12.7237 -12.7237 -11.7460 -11.7460 -10.8779 -10.8779 -10.1411 -10.1411 -9.6557 -9.6557 -0.6227 -0.6227 0.1641 0.1641 0.6407 0.6407 1.0764 1.0764 3.3944 3.3944 3.9861 3.9861 9.2432 9.2432 11.0519 11.0519 11.2896 11.2896 11.9419 11.9419 k = 0.5249 0.2029-0.6781 ( 2281 PWs) bands (ev): -28.3961 -28.3961 -12.7255 -12.7255 -11.7427 -11.7427 -10.8775 -10.8775 -10.1409 -10.1409 -9.6577 -9.6577 -0.6204 -0.6204 0.1637 0.1637 0.6386 0.6386 1.0715 1.0715 3.4000 3.4000 3.9907 3.9907 9.2449 9.2449 11.0366 11.0366 11.2792 11.2792 11.9399 11.9399 k = 0.5373 0.2077-0.6679 ( 2281 PWs) bands (ev): -28.3961 -28.3961 -12.7286 -12.7286 -11.7373 -11.7373 -10.8769 -10.8769 -10.1405 -10.1405 -9.6612 -9.6612 -0.6164 -0.6164 0.1631 0.1631 0.6353 0.6353 1.0636 1.0636 3.4093 3.4093 3.9982 3.9982 9.2475 9.2475 11.0127 11.0127 11.2622 11.2622 11.9341 11.9341 k = 0.5497 0.2125-0.6577 ( 2282 PWs) bands (ev): -28.3962 -28.3962 -12.7328 -12.7328 -11.7299 -11.7299 -10.8760 -10.8760 -10.1400 -10.1400 -9.6659 -9.6659 -0.6109 -0.6109 0.1621 0.1621 0.6307 0.6307 1.0526 1.0526 3.4221 3.4221 4.0086 4.0086 9.2510 9.2510 10.9820 10.9820 11.2390 11.2390 11.9220 11.9220 k = 0.5622 0.2173-0.6474 ( 2284 PWs) bands (ev): -28.3962 -28.3962 -12.7381 -12.7381 -11.7205 -11.7205 -10.8749 -10.8749 -10.1394 -10.1394 -9.6720 -9.6720 -0.6038 -0.6038 0.1609 0.1609 0.6249 0.6249 1.0389 1.0389 3.4382 3.4382 4.0218 4.0218 9.2550 9.2550 10.9467 10.9467 11.2101 11.2101 11.9017 11.9017 k = 0.5746 0.2221-0.6372 ( 2284 PWs) bands (ev): -28.3963 -28.3963 -12.7443 -12.7443 -11.7092 -11.7092 -10.8735 -10.8735 -10.1386 -10.1386 -9.6794 -9.6794 -0.5953 -0.5953 0.1592 0.1592 0.6180 0.6180 1.0226 1.0226 3.4574 3.4574 4.0375 4.0375 9.2594 9.2594 10.9089 10.9089 11.1761 11.1761 11.8728 11.8728 k = 0.5870 0.2269-0.6270 ( 2286 PWs) bands (ev): -28.3964 -28.3964 -12.7513 -12.7513 -11.6963 -11.6963 -10.8719 -10.8719 -10.1377 -10.1377 -9.6880 -9.6880 -0.5853 -0.5853 0.1572 0.1572 0.6101 0.6101 1.0039 1.0039 3.4795 3.4795 4.0556 4.0556 9.2638 9.2638 10.8705 10.8705 11.1377 11.1377 11.8364 11.8364 k = 0.5995 0.2317-0.6168 ( 2282 PWs) bands (ev): -28.3965 -28.3965 -12.7591 -12.7591 -11.6819 -11.6819 -10.8700 -10.8700 -10.1366 -10.1366 -9.6979 -9.6979 -0.5738 -0.5738 0.1546 0.1546 0.6013 0.6013 0.9834 0.9834 3.5041 3.5041 4.0759 4.0759 9.2678 9.2678 10.8333 10.8333 11.0956 11.0956 11.7941 11.7941 k = 0.6119 0.2365-0.6065 ( 2278 PWs) bands (ev): -28.3966 -28.3966 -12.7674 -12.7674 -11.6661 -11.6661 -10.8678 -10.8678 -10.1354 -10.1354 -9.7088 -9.7088 -0.5609 -0.5609 0.1515 0.1515 0.5918 0.5918 0.9612 0.9612 3.5309 3.5309 4.0982 4.0982 9.2711 9.2711 10.7986 10.7986 11.0506 11.0506 11.7475 11.7475 k = 0.6243 0.2413-0.5963 ( 2278 PWs) bands (ev): -28.3967 -28.3967 -12.7763 -12.7763 -11.6491 -11.6491 -10.8654 -10.8654 -10.1340 -10.1340 -9.7209 -9.7209 -0.5467 -0.5467 0.1478 0.1478 0.5816 0.5816 0.9376 0.9376 3.5597 3.5597 4.1220 4.1220 9.2731 9.2731 10.7678 10.7678 11.0034 11.0034 11.6982 11.6982 k = 0.6368 0.2462-0.5861 ( 2280 PWs) bands (ev): -28.3968 -28.3968 -12.7855 -12.7855 -11.6311 -11.6311 -10.8627 -10.8627 -10.1325 -10.1325 -9.7340 -9.7340 -0.5312 -0.5312 0.1433 0.1433 0.5710 0.5710 0.9131 0.9131 3.5900 3.5900 4.1473 4.1473 9.2734 9.2734 10.7418 10.7418 10.9546 10.9546 11.6475 11.6475 k = 0.6492 0.2510-0.5758 ( 2280 PWs) bands (ev): -28.3969 -28.3969 -12.7949 -12.7949 -11.6123 -11.6123 -10.8598 -10.8598 -10.1309 -10.1309 -9.7480 -9.7480 -0.5145 -0.5145 0.1379 0.1379 0.5600 0.5600 0.8880 0.8880 3.6217 3.6217 4.1735 4.1735 9.2718 9.2718 10.7216 10.7216 10.9051 10.9051 11.5963 11.5963 k = 0.6492 0.2510-0.5758 ( 2280 PWs) bands (ev): -28.3969 -28.3969 -12.7949 -12.7949 -11.6123 -11.6123 -10.8598 -10.8598 -10.1309 -10.1309 -9.7480 -9.7480 -0.5145 -0.5145 0.1379 0.1379 0.5600 0.5600 0.8880 0.8880 3.6217 3.6217 4.1735 4.1735 9.2718 9.2718 10.7216 10.7216 10.9051 10.9051 11.5963 11.5963 k = 0.6456 0.2496-0.5588 ( 2284 PWs) bands (ev): -28.3973 -28.3973 -12.7965 -12.7965 -11.6106 -11.6106 -10.8573 -10.8573 -10.1280 -10.1280 -9.7494 -9.7494 -0.5088 -0.5088 0.1524 0.1524 0.5558 0.5558 0.8675 0.8675 3.6293 3.6293 4.1889 4.1889 9.2775 9.2775 10.6928 10.6928 10.8588 10.8588 11.5853 11.5853 k = 0.6419 0.2481-0.5418 ( 2290 PWs) bands (ev): -28.3978 -28.3978 -12.7985 -12.7985 -11.6081 -11.6081 -10.8546 -10.8546 -10.1249 -10.1249 -9.7510 -9.7510 -0.5027 -0.5027 0.1677 0.1677 0.5518 0.5518 0.8452 0.8452 3.6396 3.6396 4.2044 4.2044 9.2842 9.2842 10.6595 10.6595 10.8107 10.8107 11.5684 11.5684 k = 0.6383 0.2467-0.5247 ( 2293 PWs) bands (ev): -28.3983 -28.3983 -12.8010 -12.8010 -11.6048 -11.6048 -10.8515 -10.8515 -10.1214 -10.1214 -9.7530 -9.7530 -0.4960 -0.4960 0.1838 0.1838 0.5479 0.5479 0.8212 0.8212 3.6523 3.6523 4.2203 4.2203 9.2917 9.2917 10.6218 10.6218 10.7609 10.7609 11.5467 11.5467 k = 0.6346 0.2453-0.5077 ( 2291 PWs) bands (ev): -28.3989 -28.3989 -12.8038 -12.8038 -11.6005 -11.6005 -10.8482 -10.8482 -10.1177 -10.1177 -9.7553 -9.7553 -0.4888 -0.4888 0.2005 0.2005 0.5442 0.5442 0.7956 0.7956 3.6675 3.6675 4.2364 4.2364 9.3002 9.3002 10.5798 10.5798 10.7097 10.7097 11.5214 11.5214 k = 0.6310 0.2439-0.4907 ( 2292 PWs) bands (ev): -28.3996 -28.3996 -12.8072 -12.8072 -11.5952 -11.5952 -10.8447 -10.8447 -10.1136 -10.1136 -9.7579 -9.7579 -0.4809 -0.4809 0.2177 0.2177 0.5406 0.5406 0.7685 0.7685 3.6851 3.6851 4.2527 4.2527 9.3095 9.3095 10.5334 10.5334 10.6574 10.6574 11.4937 11.4937 k = 0.6274 0.2425-0.4736 ( 2288 PWs) bands (ev): -28.4003 -28.4003 -12.8110 -12.8110 -11.5889 -11.5889 -10.8411 -10.8411 -10.1093 -10.1093 -9.7609 -9.7609 -0.4723 -0.4723 0.2354 0.2354 0.5371 0.5371 0.7400 0.7400 3.7050 3.7050 4.2693 4.2693 9.3196 9.3196 10.4830 10.4830 10.6041 10.6041 11.4646 11.4646 k = 0.6237 0.2411-0.4566 ( 2284 PWs) bands (ev): -28.4010 -28.4010 -12.8152 -12.8152 -11.5816 -11.5816 -10.8372 -10.8372 -10.1048 -10.1048 -9.7642 -9.7642 -0.4631 -0.4631 0.2533 0.2533 0.5337 0.5337 0.7102 0.7102 3.7272 3.7272 4.2861 4.2861 9.3304 9.3304 10.4289 10.4289 10.5501 10.5501 11.4350 11.4350 k = 0.6201 0.2397-0.4395 ( 2288 PWs) bands (ev): -28.4018 -28.4018 -12.8199 -12.8199 -11.5733 -11.5733 -10.8333 -10.8333 -10.1000 -10.1000 -9.7679 -9.7679 -0.4531 -0.4531 0.2713 0.2713 0.5304 0.5304 0.6794 0.6794 3.7515 3.7515 4.3030 4.3030 9.3419 9.3419 10.3713 10.3713 10.4957 10.4957 11.4056 11.4056 k = 0.6164 0.2383-0.4225 ( 2290 PWs) bands (ev): -28.4027 -28.4027 -12.8250 -12.8250 -11.5640 -11.5640 -10.8293 -10.8293 -10.0951 -10.0951 -9.7719 -9.7719 -0.4424 -0.4424 0.2894 0.2894 0.5272 0.5272 0.6477 0.6477 3.7777 3.7777 4.3201 4.3201 9.3540 9.3540 10.3109 10.3109 10.4409 10.4409 11.3769 11.3769 k = 0.6128 0.2369-0.4055 ( 2290 PWs) bands (ev): -28.4036 -28.4036 -12.8305 -12.8305 -11.5537 -11.5537 -10.8253 -10.8253 -10.0900 -10.0900 -9.7763 -9.7763 -0.4309 -0.4309 0.3072 0.3072 0.5240 0.5240 0.6155 0.6155 3.8059 3.8059 4.3373 4.3373 9.3666 9.3666 10.2481 10.2481 10.3862 10.3862 11.3492 11.3492 k = 0.6092 0.2355-0.3884 ( 2284 PWs) bands (ev): -28.4046 -28.4046 -12.8364 -12.8364 -11.5423 -11.5423 -10.8213 -10.8213 -10.0847 -10.0847 -9.7810 -9.7810 -0.4185 -0.4185 0.3245 0.3245 0.5208 0.5208 0.5830 0.5830 3.8359 3.8359 4.3546 4.3546 9.3795 9.3795 10.1833 10.1833 10.3316 10.3316 11.3229 11.3229 k = 0.6055 0.2341-0.3714 ( 2278 PWs) bands (ev): -28.4055 -28.4055 -12.8426 -12.8426 -11.5300 -11.5300 -10.8173 -10.8173 -10.0793 -10.0793 -9.7861 -9.7861 -0.4053 -0.4053 0.3410 0.3410 0.5170 0.5170 0.5511 0.5511 3.8676 3.8676 4.3720 4.3720 9.3927 9.3927 10.1173 10.1173 10.2773 10.2773 11.2980 11.2980 k = 0.6019 0.2327-0.3543 ( 2284 PWs) bands (ev): -28.4066 -28.4066 -12.8491 -12.8491 -11.5168 -11.5168 -10.8133 -10.8133 -10.0738 -10.0738 -9.7916 -9.7916 -0.3913 -0.3913 0.3558 0.3558 0.5084 0.5084 0.5249 0.5249 3.9006 3.9006 4.3893 4.3893 9.4060 9.4060 10.0503 10.0503 10.2235 10.2235 11.2747 11.2747 k = 0.5982 0.2313-0.3373 ( 2285 PWs) bands (ev): -28.4076 -28.4076 -12.8559 -12.8559 -11.5026 -11.5026 -10.8095 -10.8095 -10.0683 -10.0683 -9.7973 -9.7973 -0.3764 -0.3764 0.3677 0.3677 0.4846 0.4846 0.5162 0.5162 3.9351 3.9351 4.4067 4.4067 9.4192 9.4192 9.9831 9.9831 10.1704 10.1704 11.2530 11.2530 k = 0.5946 0.2299-0.3203 ( 2287 PWs) bands (ev): -28.4087 -28.4087 -12.8629 -12.8629 -11.4875 -11.4875 -10.8058 -10.8058 -10.0626 -10.0626 -9.8035 -9.8035 -0.3606 -0.3606 0.3730 0.3730 0.4616 0.4616 0.5127 0.5127 3.9707 3.9707 4.4240 4.4240 9.4321 9.4321 9.9161 9.9161 10.1182 10.1182 11.2330 11.2330 k = 0.5910 0.2285-0.3032 ( 2287 PWs) bands (ev): -28.4097 -28.4097 -12.8700 -12.8700 -11.4717 -11.4717 -10.8023 -10.8023 -10.0570 -10.0570 -9.8099 -9.8099 -0.3440 -0.3440 0.3650 0.3650 0.4503 0.4503 0.5101 0.5101 4.0074 4.0074 4.4412 4.4412 9.4447 9.4447 9.8497 9.8497 10.0669 10.0669 11.2147 11.2147 k = 0.5873 0.2270-0.2862 ( 2284 PWs) bands (ev): -28.4108 -28.4108 -12.8774 -12.8774 -11.4550 -11.4550 -10.7990 -10.7990 -10.0513 -10.0513 -9.8166 -9.8166 -0.3266 -0.3266 0.3433 0.3433 0.4519 0.4519 0.5076 0.5076 4.0450 4.0450 4.4583 4.4583 9.4566 9.4566 9.7845 9.7845 10.0168 10.0168 11.1979 11.1979 k = 0.5837 0.2256-0.2691 ( 2285 PWs) bands (ev): -28.4119 -28.4119 -12.8848 -12.8848 -11.4377 -11.4377 -10.7959 -10.7959 -10.0457 -10.0457 -9.8236 -9.8236 -0.3084 -0.3084 0.3146 0.3146 0.4598 0.4598 0.5054 0.5054 4.0833 4.0833 4.4752 4.4752 9.4678 9.4678 9.7208 9.7208 9.9679 9.9679 11.1828 11.1828 k = 0.5801 0.2242-0.2521 ( 2289 PWs) bands (ev): -28.4130 -28.4130 -12.8923 -12.8923 -11.4197 -11.4197 -10.7932 -10.7932 -10.0401 -10.0401 -9.8308 -9.8308 -0.2895 -0.2895 0.2832 0.2832 0.4695 0.4695 0.5033 0.5033 4.1221 4.1221 4.4919 4.4919 9.4779 9.4779 9.6589 9.6589 9.9203 9.9203 11.1693 11.1693 k = 0.5764 0.2228-0.2351 ( 2287 PWs) bands (ev): -28.4141 -28.4141 -12.8998 -12.8998 -11.4012 -11.4012 -10.7907 -10.7907 -10.0346 -10.0346 -9.8382 -9.8382 -0.2698 -0.2698 0.2511 0.2511 0.4793 0.4793 0.5016 0.5016 4.1614 4.1614 4.5084 4.5084 9.4868 9.4868 9.5993 9.5993 9.8743 9.8743 11.1574 11.1574 k = 0.5728 0.2214-0.2180 ( 2286 PWs) bands (ev): -28.4152 -28.4152 -12.9072 -12.9072 -11.3822 -11.3822 -10.7886 -10.7886 -10.0292 -10.0292 -9.8459 -9.8459 -0.2494 -0.2494 0.2190 0.2190 0.4880 0.4880 0.5005 0.5005 4.2007 4.2007 4.5246 4.5246 9.4940 9.4940 9.5425 9.5425 9.8299 9.8299 11.1470 11.1470 k = 0.5691 0.2200-0.2010 ( 2285 PWs) bands (ev): -28.4162 -28.4162 -12.9146 -12.9146 -11.3628 -11.3628 -10.7868 -10.7868 -10.0239 -10.0239 -9.8536 -9.8536 -0.2285 -0.2285 0.1873 0.1873 0.4930 0.4930 0.5022 0.5022 4.2399 4.2399 4.5404 4.5404 9.4853 9.4853 9.5027 9.5027 9.7871 9.7871 11.1381 11.1381 k = 0.5655 0.2186-0.1840 ( 2281 PWs) bands (ev): -28.4173 -28.4173 -12.9219 -12.9219 -11.3430 -11.3430 -10.7855 -10.7855 -10.0187 -10.0187 -9.8615 -9.8615 -0.2070 -0.2070 0.1564 0.1564 0.4933 0.4933 0.5077 0.5077 4.2790 4.2790 4.5558 4.5558 9.4355 9.4355 9.5054 9.5054 9.7461 9.7461 11.1306 11.1306 k = 0.5619 0.2172-0.1669 ( 2289 PWs) bands (ev): -28.4183 -28.4183 -12.9290 -12.9290 -11.3230 -11.3230 -10.7846 -10.7846 -10.0137 -10.0137 -9.8694 -9.8694 -0.1850 -0.1850 0.1263 0.1263 0.4922 0.4922 0.5135 0.5135 4.3175 4.3175 4.5708 4.5708 9.3875 9.3875 9.5075 9.5075 9.7070 9.7070 11.1244 11.1244 k = 0.5582 0.2158-0.1499 ( 2288 PWs) bands (ev): -28.4193 -28.4193 -12.9359 -12.9359 -11.3029 -11.3029 -10.7841 -10.7841 -10.0088 -10.0088 -9.8773 -9.8773 -0.1627 -0.1627 0.0974 0.0974 0.4907 0.4907 0.5183 0.5183 4.3554 4.3554 4.5852 4.5852 9.3427 9.3427 9.5077 9.5077 9.6698 9.6698 11.1194 11.1194 k = 0.5546 0.2144-0.1328 ( 2284 PWs) bands (ev): -28.4202 -28.4202 -12.9426 -12.9426 -11.2828 -11.2828 -10.7842 -10.7842 -10.0042 -10.0042 -9.8852 -9.8852 -0.1402 -0.1402 0.0698 0.0698 0.4893 0.4893 0.5218 0.5218 4.3924 4.3924 4.5992 4.5992 9.3015 9.3015 9.5059 9.5059 9.6347 9.6347 11.1155 11.1155 k = 0.5509 0.2130-0.1158 ( 2279 PWs) bands (ev): -28.4211 -28.4211 -12.9490 -12.9490 -11.2627 -11.2627 -10.7847 -10.7847 -9.9998 -9.9998 -9.8930 -9.8930 -0.1178 -0.1178 0.0437 0.0437 0.4879 0.4879 0.5241 0.5241 4.4283 4.4283 4.6125 4.6125 9.2638 9.2638 9.5019 9.5019 9.6016 9.6016 11.1125 11.1125 k = 0.5473 0.2116-0.0988 ( 2277 PWs) bands (ev): -28.4220 -28.4220 -12.9551 -12.9551 -11.2428 -11.2428 -10.7857 -10.7857 -9.9956 -9.9956 -9.9006 -9.9006 -0.0957 -0.0957 0.0195 0.0195 0.4866 0.4866 0.5251 0.5251 4.4628 4.4628 4.6253 4.6253 9.2299 9.2299 9.4958 9.4958 9.5707 9.5707 11.1102 11.1102 k = 0.5437 0.2102-0.0817 ( 2276 PWs) bands (ev): -28.4228 -28.4228 -12.9609 -12.9609 -11.2233 -11.2233 -10.7872 -10.7872 -9.9916 -9.9916 -9.9079 -9.9079 -0.0751 -0.0751 -0.0018 -0.0018 0.4853 0.4853 0.5247 0.5247 4.4958 4.4958 4.6373 4.6373 9.1996 9.1996 9.4876 9.4876 9.5422 9.5422 11.1085 11.1085 k = 0.5400 0.2088-0.0647 ( 2270 PWs) bands (ev): -28.4236 -28.4236 -12.9663 -12.9663 -11.2042 -11.2042 -10.7891 -10.7891 -9.9880 -9.9880 -9.9150 -9.9150 -0.0601 -0.0601 -0.0162 -0.0162 0.4841 0.4841 0.5231 0.5231 4.5270 4.5270 4.6487 4.6487 9.1731 9.1731 9.4775 9.4775 9.5161 9.5161 11.1072 11.1072 k = 0.5364 0.2074-0.0476 ( 2274 PWs) bands (ev): -28.4243 -28.4243 -12.9713 -12.9713 -11.1856 -11.1856 -10.7916 -10.7916 -9.9846 -9.9846 -9.9217 -9.9217 -0.0619 -0.0619 -0.0126 -0.0126 0.4829 0.4829 0.5204 0.5204 4.5561 4.5561 4.6593 4.6593 9.1502 9.1502 9.4653 9.4653 9.4927 9.4927 11.1061 11.1061 k = 0.5327 0.2059-0.0306 ( 2272 PWs) bands (ev): -28.4250 -28.4250 -12.9760 -12.9760 -11.1678 -11.1678 -10.7944 -10.7944 -9.9816 -9.9816 -9.9280 -9.9280 -0.0755 -0.0755 0.0040 0.0040 0.4819 0.4819 0.5166 0.5166 4.5831 4.5831 4.6691 4.6691 9.1308 9.1308 9.4512 9.4512 9.4722 9.4722 11.1051 11.1051 k = 0.5291 0.2045-0.0136 ( 2270 PWs) bands (ev): -28.4256 -28.4256 -12.9802 -12.9802 -11.1510 -11.1510 -10.7975 -10.7975 -9.9788 -9.9788 -9.9338 -9.9338 -0.0906 -0.0906 0.0231 0.0231 0.4809 0.4809 0.5120 0.5120 4.6076 4.6076 4.6782 4.6782 9.1149 9.1149 9.4359 9.4359 9.4545 9.4545 11.1040 11.1040 k = 0.5255 0.2031 0.0035 ( 2262 PWs) bands (ev): -28.4261 -28.4261 -12.9839 -12.9839 -11.1353 -11.1353 -10.8009 -10.8009 -9.9765 -9.9765 -9.9390 -9.9390 -0.1049 -0.1049 0.0420 0.0420 0.4800 0.4800 0.5069 0.5069 4.6294 4.6294 4.6867 4.6867 9.1020 9.1020 9.4205 9.4205 9.4388 9.4388 11.1029 11.1029 k = 0.5218 0.2017 0.0205 ( 2260 PWs) bands (ev): -28.4266 -28.4266 -12.9872 -12.9872 -11.1209 -11.1209 -10.8044 -10.8044 -9.9745 -9.9745 -9.9436 -9.9436 -0.1176 -0.1176 0.0599 0.0599 0.4792 0.4792 0.5013 0.5013 4.6483 4.6483 4.6944 4.6944 9.0920 9.0920 9.4060 9.4060 9.4246 9.4246 11.1017 11.1017 k = 0.5182 0.2003 0.0375 ( 2260 PWs) bands (ev): -28.4270 -28.4270 -12.9900 -12.9900 -11.1080 -11.1080 -10.8078 -10.8078 -9.9729 -9.9729 -9.9475 -9.9475 -0.1285 -0.1285 0.0762 0.0762 0.4784 0.4784 0.4958 0.4958 4.6640 4.6640 4.7015 4.7015 9.0846 9.0846 9.3932 9.3932 9.4117 9.4117 11.1004 11.1004 k = 0.5146 0.1989 0.0546 ( 2254 PWs) bands (ev): -28.4273 -28.4273 -12.9923 -12.9923 -11.0970 -11.0970 -10.8111 -10.8111 -9.9717 -9.9717 -9.9506 -9.9506 -0.1376 -0.1376 0.0904 0.0904 0.4775 0.4775 0.4907 0.4907 4.6763 4.6763 4.7081 4.7081 9.0793 9.0793 9.3822 9.3822 9.4006 9.4006 11.0992 11.0992 k = 0.5109 0.1975 0.0716 ( 2255 PWs) bands (ev): -28.4276 -28.4276 -12.9942 -12.9942 -11.0881 -11.0881 -10.8139 -10.8139 -9.9709 -9.9709 -9.9529 -9.9529 -0.1447 -0.1447 0.1020 0.1020 0.4766 0.4766 0.4864 0.4864 4.6853 4.6853 4.7139 4.7139 9.0757 9.0757 9.3734 9.3734 9.3914 9.3914 11.0981 11.0981 k = 0.5073 0.1961 0.0887 ( 2257 PWs) bands (ev): -28.4277 -28.4277 -12.9955 -12.9955 -11.0815 -11.0815 -10.8160 -10.8160 -9.9704 -9.9704 -9.9544 -9.9544 -0.1498 -0.1498 0.1107 0.1107 0.4754 0.4754 0.4835 0.4835 4.6912 4.6912 4.7186 4.7186 9.0735 9.0735 9.3668 9.3668 9.3847 9.3847 11.0972 11.0972 k = 0.5036 0.1947 0.1057 ( 2265 PWs) bands (ev): -28.4279 -28.4279 -12.9962 -12.9962 -11.0775 -11.0775 -10.8175 -10.8175 -9.9702 -9.9702 -9.9553 -9.9553 -0.1530 -0.1530 0.1160 0.1160 0.4744 0.4744 0.4820 0.4820 4.6945 4.6945 4.7216 4.7216 9.0724 9.0724 9.3628 9.3628 9.3806 9.3806 11.0967 11.0967 k = 0.5000 0.1933 0.1227 ( 2270 PWs) bands (ev): -28.4279 -28.4279 -12.9965 -12.9965 -11.0761 -11.0761 -10.8179 -10.8179 -9.9702 -9.9702 -9.9556 -9.9556 -0.1540 -0.1540 0.1178 0.1178 0.4739 0.4739 0.4815 0.4815 4.6956 4.6956 4.7227 4.7227 9.0720 9.0720 9.3614 9.3614 9.3792 9.3792 11.0965 11.0965 k = 0.5000-0.5501-0.3493 ( 2274 PWs) bands (ev): -28.3962 -28.3962 -12.9474 -12.9474 -11.2144 -11.2144 -10.7686 -10.7686 -10.1814 -10.1814 -10.0715 -10.0715 -0.2670 -0.2670 -0.0691 -0.0691 0.4198 0.4198 0.5845 0.5845 4.2571 4.2571 4.4629 4.4629 8.9003 8.9003 10.5650 10.5650 11.0028 11.0028 11.4223 11.4223 k = 0.5136-0.5413-0.3437 ( 2276 PWs) bands (ev): -28.3962 -28.3962 -12.9470 -12.9470 -11.2157 -11.2157 -10.7693 -10.7693 -10.1803 -10.1803 -10.0708 -10.0708 -0.2668 -0.2668 -0.0699 -0.0699 0.4202 0.4202 0.5859 0.5859 4.2550 4.2550 4.4621 4.4621 8.9020 8.9020 10.5659 10.5659 11.0037 11.0037 11.4120 11.4120 k = 0.5271-0.5325-0.3381 ( 2272 PWs) bands (ev): -28.3962 -28.3962 -12.9458 -12.9458 -11.2195 -11.2195 -10.7716 -10.7716 -10.1773 -10.1773 -10.0688 -10.0688 -0.2663 -0.2663 -0.0722 -0.0722 0.4213 0.4213 0.5899 0.5899 4.2487 4.2487 4.4598 4.4598 8.9073 8.9073 10.5685 10.5685 11.0066 11.0066 11.3839 11.3839 k = 0.5407-0.5237-0.3326 ( 2275 PWs) bands (ev): -28.3962 -28.3962 -12.9438 -12.9438 -11.2258 -11.2258 -10.7751 -10.7751 -10.1725 -10.1725 -10.0652 -10.0652 -0.2657 -0.2657 -0.0757 -0.0757 0.4232 0.4232 0.5965 0.5965 4.2383 4.2383 4.4558 4.4558 8.9159 8.9159 10.5728 10.5728 11.0113 11.0113 11.3439 11.3439 k = 0.5543-0.5149-0.3270 ( 2276 PWs) bands (ev): -28.3962 -28.3962 -12.9410 -12.9410 -11.2345 -11.2345 -10.7797 -10.7797 -10.1667 -10.1667 -10.0599 -10.0599 -0.2655 -0.2655 -0.0797 -0.0797 0.4257 0.4257 0.6054 0.6054 4.2240 4.2240 4.4504 4.4504 8.9277 8.9277 10.5787 10.5787 11.0174 11.0174 11.2979 11.2979 k = 0.5678-0.5061-0.3214 ( 2274 PWs) bands (ev): -28.3962 -28.3962 -12.9374 -12.9374 -11.2455 -11.2455 -10.7851 -10.7851 -10.1603 -10.1603 -10.0524 -10.0524 -0.2662 -0.2662 -0.0834 -0.0834 0.4290 0.4290 0.6163 0.6163 4.2058 4.2058 4.4435 4.4435 8.9426 8.9426 10.5864 10.5864 11.0243 11.0243 11.2500 11.2500 k = 0.5814-0.4973-0.3158 ( 2278 PWs) bands (ev): -28.3963 -28.3963 -12.9331 -12.9331 -11.2588 -11.2588 -10.7911 -10.7911 -10.1541 -10.1541 -10.0425 -10.0425 -0.2685 -0.2685 -0.0859 -0.0859 0.4330 0.4330 0.6290 0.6290 4.1840 4.1840 4.4351 4.4351 8.9601 8.9601 10.5956 10.5956 11.0303 11.0303 11.2044 11.2044 k = 0.5949-0.4886-0.3102 ( 2282 PWs) bands (ev): -28.3963 -28.3963 -12.9280 -12.9280 -11.2743 -11.2743 -10.7973 -10.7973 -10.1486 -10.1486 -10.0302 -10.0302 -0.2730 -0.2730 -0.0862 -0.0862 0.4376 0.4376 0.6431 0.6431 4.1589 4.1589 4.4254 4.4254 8.9799 8.9799 10.6064 10.6064 11.0315 11.0315 11.1665 11.1665 k = 0.6085-0.4798-0.3047 ( 2284 PWs) bands (ev): -28.3963 -28.3963 -12.9223 -12.9223 -11.2916 -11.2916 -10.8036 -10.8036 -10.1440 -10.1440 -10.0155 -10.0155 -0.2802 -0.2802 -0.0838 -0.0838 0.4429 0.4429 0.6583 0.6583 4.1308 4.1308 4.4144 4.4144 9.0017 9.0017 10.6187 10.6187 11.0204 11.0204 11.1447 11.1447 k = 0.6221-0.4710-0.2991 ( 2284 PWs) bands (ev): -28.3963 -28.3963 -12.9158 -12.9158 -11.3108 -11.3108 -10.8098 -10.8098 -10.1403 -10.1403 -9.9987 -9.9987 -0.2902 -0.2902 -0.0781 -0.0781 0.4487 0.4487 0.6744 0.6744 4.0999 4.0999 4.4022 4.4022 9.0251 9.0251 10.6325 10.6325 10.9939 10.9939 11.1430 11.1430 k = 0.6356-0.4622-0.2935 ( 2284 PWs) bands (ev): -28.3964 -28.3964 -12.9087 -12.9087 -11.3314 -11.3314 -10.8158 -10.8158 -10.1374 -10.1374 -9.9803 -9.9803 -0.3029 -0.3029 -0.0694 -0.0694 0.4552 0.4552 0.6911 0.6911 4.0667 4.0667 4.3888 4.3888 9.0495 9.0495 10.6476 10.6476 10.9589 10.9589 11.1550 11.1550 k = 0.6492-0.4534-0.2879 ( 2284 PWs) bands (ev): -28.3964 -28.3964 -12.9010 -12.9010 -11.3533 -11.3533 -10.8214 -10.8214 -10.1353 -10.1353 -9.9606 -9.9606 -0.3178 -0.3178 -0.0579 -0.0579 0.4621 0.4621 0.7082 0.7082 4.0315 4.0315 4.3743 4.3743 9.0746 9.0746 10.6640 10.6640 10.9219 10.9219 11.1746 11.1746 k = 0.6628-0.4446-0.2823 ( 2284 PWs) bands (ev): -28.3964 -28.3964 -12.8928 -12.8928 -11.3763 -11.3763 -10.8267 -10.8267 -10.1337 -10.1337 -9.9402 -9.9402 -0.3343 -0.3343 -0.0440 -0.0440 0.4696 0.4696 0.7255 0.7255 3.9947 3.9947 4.3589 4.3589 9.0997 9.0997 10.6816 10.6816 10.8861 10.8861 11.1989 11.1989 k = 0.6763-0.4358-0.2768 ( 2282 PWs) bands (ev): -28.3965 -28.3965 -12.8840 -12.8840 -11.4001 -11.4001 -10.8316 -10.8316 -10.1325 -10.1325 -9.9192 -9.9192 -0.3521 -0.3521 -0.0281 -0.0281 0.4776 0.4776 0.7428 0.7428 3.9566 3.9566 4.3426 4.3426 9.1245 9.1245 10.7004 10.7004 10.8529 10.8529 11.2268 11.2268 k = 0.6899-0.4271-0.2712 ( 2283 PWs) bands (ev): -28.3965 -28.3965 -12.8749 -12.8749 -11.4245 -11.4245 -10.8361 -10.8361 -10.1317 -10.1317 -9.8982 -9.8982 -0.3707 -0.3707 -0.0108 -0.0108 0.4859 0.4859 0.7600 0.7600 3.9176 3.9176 4.3254 4.3254 9.1484 9.1484 10.7201 10.7201 10.8230 10.8230 11.2579 11.2579 k = 0.7034-0.4183-0.2656 ( 2282 PWs) bands (ev): -28.3965 -28.3965 -12.8653 -12.8653 -11.4492 -11.4492 -10.8402 -10.8402 -10.1312 -10.1312 -9.8772 -9.8772 -0.3897 -0.3897 0.0077 0.0077 0.4945 0.4945 0.7771 0.7771 3.8783 3.8783 4.3077 4.3077 9.1711 9.1711 10.7406 10.7406 10.7971 10.7971 11.2917 11.2917 k = 0.7170-0.4095-0.2600 ( 2281 PWs) bands (ev): -28.3966 -28.3966 -12.8554 -12.8554 -11.4739 -11.4739 -10.8440 -10.8440 -10.1308 -10.1308 -9.8565 -9.8565 -0.4088 -0.4088 0.0269 0.0269 0.5035 0.5035 0.7939 0.7939 3.8388 3.8388 4.2893 4.2893 9.1922 9.1922 10.7602 10.7602 10.7769 10.7769 11.3282 11.3282 k = 0.7306-0.4007-0.2544 ( 2283 PWs) bands (ev): -28.3966 -28.3966 -12.8453 -12.8453 -11.4986 -11.4986 -10.8473 -10.8473 -10.1306 -10.1306 -9.8363 -9.8363 -0.4278 -0.4278 0.0464 0.0464 0.5127 0.5127 0.8104 0.8104 3.7996 3.7996 4.2704 4.2704 9.2112 9.2112 10.7547 10.7547 10.7866 10.7866 11.3672 11.3672 k = 0.7441-0.3919-0.2489 ( 2280 PWs) bands (ev): -28.3967 -28.3967 -12.8351 -12.8351 -11.5229 -11.5229 -10.8504 -10.8504 -10.1305 -10.1305 -9.8168 -9.8168 -0.4464 -0.4464 0.0660 0.0660 0.5221 0.5221 0.8266 0.8266 3.7612 3.7612 4.2513 4.2513 9.2281 9.2281 10.7412 10.7412 10.8089 10.8089 11.4086 11.4086 k = 0.7577-0.3831-0.2433 ( 2282 PWs) bands (ev): -28.3967 -28.3967 -12.8249 -12.8249 -11.5466 -11.5466 -10.8532 -10.8532 -10.1305 -10.1305 -9.7981 -9.7981 -0.4645 -0.4645 0.0852 0.0852 0.5315 0.5315 0.8425 0.8425 3.7238 3.7238 4.2319 4.2319 9.2426 9.2426 10.7312 10.7312 10.8323 10.8323 11.4524 11.4524 k = 0.7713-0.3743-0.2377 ( 2282 PWs) bands (ev): -28.3968 -28.3968 -12.8147 -12.8147 -11.5695 -11.5695 -10.8556 -10.8556 -10.1306 -10.1306 -9.7803 -9.7803 -0.4820 -0.4820 0.1038 0.1038 0.5411 0.5411 0.8580 0.8580 3.6878 3.6878 4.2124 4.2124 9.2547 9.2547 10.7247 10.7247 10.8563 10.8563 11.4983 11.4983 k = 0.7848-0.3656-0.2321 ( 2286 PWs) bands (ev): -28.3969 -28.3969 -12.8047 -12.8047 -11.5915 -11.5915 -10.8578 -10.8578 -10.1307 -10.1307 -9.7636 -9.7636 -0.4987 -0.4987 0.1215 0.1215 0.5505 0.5505 0.8731 0.8731 3.6537 3.6537 4.1929 4.1929 9.2644 9.2644 10.7216 10.7216 10.8806 10.8806 11.5463 11.5463 k = 0.7984-0.3568-0.2266 ( 2280 PWs) bands (ev): -28.3969 -28.3969 -12.7949 -12.7949 -11.6123 -11.6123 -10.8598 -10.8598 -10.1309 -10.1309 -9.7480 -9.7480 -0.5145 -0.5145 0.1379 0.1379 0.5600 0.5600 0.8880 0.8880 3.6217 3.6217 4.1735 4.1735 9.2718 9.2718 10.7216 10.7216 10.9051 10.9051 11.5963 11.5963 Writing output data file SrCN2.save init_run : 0.22s CPU 0.38s WALL ( 1 calls) electrons : 72.79s CPU 74.91s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 72.78s CPU 74.90s 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 0.00s WALL ( 1 calls) newd : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 323 calls) cegterg : 65.96s CPU 66.88s WALL ( 325 calls) Called by sum_band: Called by *egterg: h_psi : 45.34s CPU 46.49s WALL ( 5928 calls) s_psi : 0.89s CPU 0.93s WALL ( 5928 calls) g_psi : 0.07s CPU 0.07s WALL ( 5280 calls) cdiaghg : 21.50s CPU 21.40s WALL ( 5603 calls) cegterg:over : 1.49s CPU 1.59s WALL ( 5280 calls) cegterg:upda : 1.11s CPU 1.09s WALL ( 5280 calls) cegterg:last : 0.62s CPU 0.65s WALL ( 971 calls) cdiaghg:chol : 1.06s CPU 1.08s WALL ( 5603 calls) cdiaghg:inve : 0.49s CPU 0.57s WALL ( 5603 calls) cdiaghg:para : 1.23s CPU 1.20s WALL ( 11206 calls) Called by h_psi: h_psi:vloc : 42.75s CPU 44.02s WALL ( 5928 calls) h_psi:vnl : 2.53s CPU 2.43s WALL ( 5928 calls) add_vuspsi : 1.17s CPU 1.18s WALL ( 5928 calls) General routines calbec : 1.34s CPU 1.24s WALL ( 5928 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 40.18s CPU 41.29s WALL ( 429080 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.09s WALL ( 646 calls) Parallel routines fft_scatter : 11.83s CPU 12.09s WALL ( 429103 calls) PWSCF : 1m21.21s CPU 1m45.71s WALL This run was terminated on: 17:10:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=